For BMRB entry 25127: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.596 -0.782 RESID 2 (Q): HA 4.247 4.247 4.218 0.029 RESID 2 (Q): CA 55.830 55.830 55.997 -0.167 RESID 2 (Q): CB 29.136 29.136 29.963 -0.827 RESID 3 (K): N 122.403 122.403 122.310 0.093 RESID 3 (K): HA 4.184 4.184 4.147 0.037 RESID 3 (K): CA 56.803 56.803 57.714 -0.911 RESID 3 (K): CB 32.088 32.088 31.606 0.482 RESID 4 (T): N 122.564 122.564 120.175 2.389 RESID 4 (T): HA 5.060 5.060 5.067 -0.007 RESID 4 (T): CA 62.390 62.390 61.260 1.130 RESID 4 (T): CB 70.750 70.750 71.169 -0.419 RESID 5 (A): N 127.062 127.062 127.928 -0.866 RESID 5 (A): HA 5.577 5.577 5.348 0.229 RESID 5 (A): CA 50.324 50.324 49.932 0.392 RESID 5 (A): CB 24.441 24.441 22.669 1.772 RESID 6 (F): N 121.363 121.363 118.713 2.650 RESID 6 (F): HA 5.576 5.576 5.689 -0.113 RESID 6 (F): CA 51.706 51.706 56.073 -4.367 RESID 6 (F): CB 41.224 41.224 44.297 -3.074 RESID 7 (I): N 123.065 123.065 120.862 2.203 RESID 7 (I): HA 4.560 4.560 5.043 -0.483 RESID 7 (I): CA 59.953 59.953 60.748 -0.795 RESID 7 (I): CB 39.488 39.488 41.731 -2.243 RESID 8 (W): N 127.163 127.163 126.783 0.380 RESID 8 (W): HA 4.349 4.349 5.526 -1.177 RESID 8 (W): CA 58.419 58.419 56.287 2.132 RESID 8 (W): CB 30.679 30.679 32.768 -2.089 RESID 9 (D): N 119.770 119.770 118.326 1.444 RESID 9 (D): HA 5.008 5.008 5.165 -0.157 RESID 9 (D): CA 52.650 52.650 52.625 0.025 RESID 9 (D): CB 42.458 42.458 43.599 -1.141 RESID 10 (L): CB 44.069 44.069 43.805 0.264 RESID 11 (D): HA 4.170 4.170 4.498 -0.328 RESID 11 (D): CA 57.210 57.210 56.743 0.467 RESID 11 (D): CB 40.580 40.580 42.474 -1.894 RESID 12 (G): N 113.460 113.460 102.503 10.957 RESID 12 (G): CA 45.817 45.817 45.418 0.399 RESID 13 (T): N 114.900 114.900 116.213 -1.313 RESID 13 (T): HA 4.280 4.280 4.391 -0.111 RESID 13 (T): CA 64.702 64.702 65.885 -1.183 RESID 13 (T): CB 68.325 68.325 69.500 -1.175 RESID 14 (L): N 115.127 115.127 118.017 -2.890 RESID 14 (L): HA 4.319 4.319 4.563 -0.244 RESID 14 (L): CA 55.551 55.551 54.830 0.721 RESID 14 (L): CB 45.022 45.022 43.778 1.244 RESID 15 (L): N 114.497 114.497 118.955 -4.458 RESID 15 (L): HA 4.555 4.555 4.786 -0.231 RESID 15 (L): CA 52.747 52.747 54.128 -1.381 RESID 15 (L): CB 43.387 43.387 44.697 -1.310 RESID 16 (D): N 124.003 124.003 123.369 0.634 RESID 16 (D): HA 4.981 4.981 4.994 -0.013 RESID 16 (D): CA 52.322 52.322 53.360 -1.038 RESID 16 (D): CB 39.475 39.475 40.747 -1.272 RESID 17 (S): N 114.347 114.347 116.804 -2.457 RESID 17 (S): HA 4.745 4.745 4.285 0.460 RESID 17 (S): CA 57.390 57.390 60.297 -2.907 RESID 17 (S): CB 63.756 63.756 62.667 1.089 RESID 18 (Y): N 122.052 122.052 122.504 -0.452 RESID 18 (Y): HA 4.213 4.213 4.097 0.116 RESID 18 (Y): CA 63.037 63.037 61.948 1.089 RESID 18 (Y): CB 36.913 36.913 37.435 -0.522 RESID 19 (E): N 118.110 118.110 118.983 -0.873 RESID 19 (E): HA 4.022 4.022 3.881 0.141 RESID 19 (E): CA 59.617 59.617 59.865 -0.248 RESID 19 (E): CB 28.225 28.225 29.227 -1.002 RESID 20 (A): N 123.891 123.891 119.677 4.214 RESID 20 (A): HA 3.855 3.855 4.132 -0.277 RESID 20 (A): CA 55.197 55.197 54.596 0.601 RESID 20 (A): CB 18.324 18.324 18.458 -0.134 RESID 21 (I): N 119.273 119.273 119.130 0.143 RESID 21 (I): HA 3.585 3.585 3.741 -0.156 RESID 21 (I): CA 64.297 64.297 64.753 -0.456 RESID 21 (I): CB 38.337 38.337 38.284 0.053 RESID 22 (L): N 121.307 121.307 120.798 0.509 RESID 22 (L): HA 3.875 3.875 3.900 -0.025 RESID 22 (L): CA 58.470 58.470 58.407 0.063 RESID 22 (L): CB 39.871 39.871 41.514 -1.643 RESID 23 (S): N 116.237 116.237 114.645 1.592 RESID 23 (S): HA 4.085 4.085 3.985 0.100 RESID 23 (S): CA 62.551 62.551 61.313 1.238 RESID 23 (S): CB 62.334 62.334 62.837 -0.503 RESID 24 (G): N 109.813 109.813 109.598 0.215 RESID 24 (G): CA 46.744 46.744 46.972 -0.228 RESID 25 (I): N 125.721 125.721 122.810 2.911 RESID 25 (I): HA 3.208 3.208 4.036 -0.828 RESID 25 (I): CA 65.163 65.163 63.291 1.872 RESID 25 (I): CB 36.781 36.781 37.979 -1.198 RESID 26 (E): N 122.409 122.409 121.547 0.862 RESID 26 (E): HA 2.424 2.424 2.824 -0.400 RESID 26 (E): CA 59.967 59.967 59.880 0.087 RESID 26 (E): CB 28.857 28.857 28.622 0.235 RESID 27 (E): N 118.448 118.448 117.794 0.654 RESID 27 (E): HA 3.916 3.916 4.067 -0.151 RESID 27 (E): CA 59.390 59.390 59.274 0.116 RESID 27 (E): CB 29.837 29.837 29.338 0.499 RESID 28 (T): N 117.810 117.810 116.934 0.876 RESID 28 (T): HA 3.778 3.778 4.215 -0.437 RESID 28 (T): CA 67.418 67.418 66.475 0.943 RESID 28 (T): CB 68.057 68.057 69.020 -0.963 RESID 29 (F): N 121.353 121.353 121.201 0.152 RESID 29 (F): HA 4.223 4.223 4.263 -0.040 RESID 29 (F): CA 59.329 59.329 60.057 -0.728 RESID 29 (F): CB 34.988 34.988 37.878 -2.890 RESID 30 (A): N 121.612 121.612 122.068 -0.456 RESID 30 (A): HA 4.190 4.190 4.051 0.139 RESID 30 (A): CA 55.066 55.066 55.168 -0.102 RESID 30 (A): CB 17.523 17.523 18.173 -0.650 RESID 31 (Q): N 117.110 117.110 117.988 -0.878 RESID 31 (Q): HA 3.850 3.850 3.999 -0.149 RESID 31 (Q): CA 58.169 58.169 57.978 0.191 RESID 31 (Q): CB 27.732 27.732 28.813 -1.081 RESID 32 (F): N 114.473 114.473 117.174 -2.701 RESID 32 (F): HA 4.551 4.551 4.765 -0.214 RESID 32 (F): CA 57.540 57.540 56.883 0.657 RESID 32 (F): CB 40.387 40.387 39.559 0.828 RESID 33 (S): N 113.652 113.652 115.808 -2.156 RESID 33 (S): HA 3.925 3.925 4.096 -0.171 RESID 33 (S): CA 58.846 58.846 59.670 -0.824 RESID 33 (S): CB 61.052 61.052 61.793 -0.741 RESID 34 (I): N 122.257 122.257 122.250 0.007 RESID 34 (I): HA 3.970 3.970 4.460 -0.490 RESID 34 (I): CA 58.227 58.227 58.886 -0.659 RESID 34 (I): CB 39.020 39.020 38.503 0.517 RESID 35 (P): HA 4.158 4.158 4.521 -0.363 RESID 35 (P): CA 63.986 63.986 62.903 1.083 RESID 35 (P): CB 31.901 31.901 32.222 -0.321 RESID 36 (Y): N 125.280 125.280 122.799 2.481 RESID 36 (Y): HA 4.652 4.652 4.722 -0.070 RESID 36 (Y): CA 57.238 57.238 56.843 0.395 RESID 36 (Y): CB 41.453 41.453 40.942 0.511 RESID 37 (D): N 130.120 130.120 127.910 2.210 RESID 37 (D): HA 4.441 4.441 4.731 -0.290 RESID 37 (D): CA 51.992 51.992 53.051 -1.059 RESID 37 (D): CB 42.016 42.016 42.604 -0.588 RESID 38 (K): N 125.978 125.978 127.105 -1.127 RESID 38 (K): HA 3.144 3.144 3.805 -0.661 RESID 38 (K): CA 60.355 60.355 58.399 1.956 RESID 38 (K): CB 33.554 33.554 32.518 1.036 RESID 39 (E): N 114.411 114.411 117.687 -3.276 RESID 39 (E): HA 3.944 3.944 3.947 -0.003 RESID 39 (E): CA 58.622 58.622 59.496 -0.874 RESID 39 (E): CB 28.674 28.674 29.523 -0.849 RESID 40 (K): N 120.252 120.252 117.893 2.359 RESID 40 (K): HA 4.037 4.037 4.393 -0.356 RESID 40 (K): CA 58.647 58.647 58.931 -0.284 RESID 40 (K): CB 32.272 32.272 32.262 0.010 RESID 41 (V): N 122.149 122.149 120.478 1.671 RESID 41 (V): HA 3.477 3.477 3.886 -0.409 RESID 41 (V): CA 67.209 67.209 65.208 2.001 RESID 41 (V): CB 30.955 30.955 31.276 -0.321 RESID 42 (R): N 120.182 120.182 119.758 0.424 RESID 42 (R): HA 3.528 3.528 3.926 -0.398 RESID 42 (R): CA 60.002 60.002 60.075 -0.073 RESID 42 (R): CB 29.920 29.920 29.911 0.009 RESID 43 (E): N 115.453 115.453 118.922 -3.469 RESID 43 (E): HA 3.850 3.850 3.994 -0.144 RESID 43 (E): CA 59.047 59.047 58.893 0.154 RESID 43 (E): CB 29.688 29.688 29.179 0.509 RESID 44 (F): N 119.694 119.694 121.818 -2.124 RESID 44 (F): HA 4.131 4.131 4.308 -0.177 RESID 44 (F): CA 62.113 62.113 61.306 0.806 RESID 44 (F): CB 39.815 39.815 39.658 0.157 RESID 45 (I): N 113.389 113.389 116.655 -3.266 RESID 45 (I): HA 3.892 3.892 4.105 -0.213 RESID 45 (I): CA 64.764 64.764 64.360 0.404 RESID 45 (I): CB 37.783 37.783 37.329 0.454 RESID 46 (F): N 119.349 119.349 118.698 0.651 RESID 46 (F): HA 4.249 4.249 4.336 -0.087 RESID 46 (F): CA 59.203 59.203 60.291 -1.088 RESID 46 (F): CB 38.529 38.529 39.775 -1.246 RESID 47 (K): N 119.458 119.458 117.726 1.732 RESID 47 (K): HA 3.793 3.793 4.079 -0.286 RESID 47 (K): CA 58.171 58.171 58.042 0.129 RESID 47 (K): CB 33.615 33.615 33.212 0.404 RESID 48 (Y): N 119.211 119.211 116.429 2.782 RESID 48 (Y): HA 4.640 4.640 4.528 0.112 RESID 48 (Y): CA 56.263 56.263 56.249 0.014 RESID 48 (Y): CB 36.947 36.947 40.221 -3.273 RESID 49 (S): N 110.613 110.613 114.906 -4.293 RESID 49 (S): HA 4.790 4.790 4.679 0.111 RESID 49 (S): CA 57.955 57.955 56.698 1.257 RESID 49 (S): CB 65.271 65.271 64.527 0.744 RESID 50 (V): HA 3.689 3.689 3.900 -0.211 RESID 50 (V): CA 66.710 66.710 65.847 0.863 RESID 50 (V): CB 31.236 31.236 32.069 -0.833 RESID 51 (Q): N 120.020 120.020 120.611 -0.591 RESID 51 (Q): HA 3.907 3.907 3.961 -0.054 RESID 51 (Q): CA 59.509 59.509 59.749 -0.240 RESID 51 (Q): CB 27.360 27.360 27.623 -0.263 RESID 52 (D): N 116.384 116.384 119.027 -2.643 RESID 52 (D): HA 4.307 4.307 4.443 -0.136 RESID 52 (D): CA 57.493 57.493 57.671 -0.178 RESID 52 (D): CB 40.877 40.877 40.299 0.578 RESID 53 (L): N 121.833 121.833 121.046 0.787 RESID 53 (L): HA 3.636 3.636 3.656 -0.020 RESID 53 (L): CA 57.677 57.677 58.112 -0.435 RESID 53 (L): CB 40.864 40.864 41.817 -0.953 RESID 54 (L): N 117.282 117.282 118.877 -1.595 RESID 54 (L): HA 3.877 3.877 3.899 -0.022 RESID 54 (L): CA 57.851 57.851 58.456 -0.605 RESID 54 (L): CB 40.004 40.004 40.886 -0.881 RESID 55 (V): N 118.307 118.307 120.289 -1.982 RESID 55 (V): HA 3.436 3.436 3.521 -0.085 RESID 55 (V): CA 66.618 66.618 66.994 -0.376 RESID 55 (V): CB 31.999 31.999 31.335 0.664 RESID 56 (R): N 119.881 119.881 118.955 0.926 RESID 56 (R): HA 3.982 3.982 3.993 -0.011 RESID 56 (R): CA 58.609 58.609 58.433 0.176 RESID 56 (R): CB 29.933 29.933 29.331 0.602 RESID 57 (V): N 115.815 115.815 118.672 -2.857 RESID 57 (V): HA 3.730 3.730 3.899 -0.169 RESID 57 (V): CA 64.976 64.976 63.849 1.127 RESID 57 (V): CB 31.216 31.216 31.528 -0.312 RESID 58 (A): N 122.132 122.132 123.412 -1.280 RESID 58 (A): HA 3.640 3.640 3.720 -0.080 RESID 58 (A): CA 55.345 55.345 55.688 -0.343 RESID 58 (A): CB 17.556 17.556 17.934 -0.378 RESID 59 (E): N 117.496 117.496 117.179 0.317 RESID 59 (E): HA 4.004 4.004 4.006 -0.002 RESID 59 (E): CA 58.871 58.871 58.748 0.123 RESID 59 (E): CB 29.244 29.244 29.426 -0.182 RESID 60 (D): N 118.807 118.807 117.919 0.888 RESID 60 (D): HA 4.298 4.298 4.535 -0.237 RESID 60 (D): CA 56.881 56.881 55.308 1.573 RESID 60 (D): CB 41.121 41.121 41.891 -0.770 RESID 61 (R): N 114.261 114.261 119.061 -4.800 RESID 61 (R): HA 4.312 4.312 4.329 -0.017 RESID 61 (R): CA 54.130 54.130 54.553 -0.423 RESID 61 (R): CB 29.993 29.993 30.358 -0.365 RESID 62 (N): N 117.542 117.542 114.475 3.067 RESID 62 (N): HA 4.329 4.329 4.320 0.009 RESID 62 (N): CA 54.228 54.228 54.146 0.082 RESID 62 (N): CB 36.795 36.795 37.764 -0.969 RESID 63 (L): N 117.915 117.915 118.568 -0.653 RESID 63 (L): HA 4.536 4.536 4.600 -0.064 RESID 63 (L): CA 52.588 52.588 53.698 -1.110 RESID 63 (L): CB 45.196 45.196 43.449 1.747 RESID 64 (D): N 120.276 120.276 119.087 1.189 RESID 64 (D): HA 4.585 4.585 4.784 -0.199 RESID 64 (D): CA 52.711 52.711 52.807 -0.097 RESID 64 (D): CB 41.699 41.699 43.298 -1.599 RESID 65 (V): N 128.221 128.221 126.513 1.708 RESID 65 (V): HA 3.408 3.408 3.665 -0.257 RESID 65 (V): CA 65.238 65.238 64.974 0.264 RESID 65 (V): CB 31.564 31.564 32.261 -0.697 RESID 66 (E): N 120.317 120.317 118.930 1.387 RESID 66 (E): HA 4.119 4.119 4.059 0.060 RESID 66 (E): CA 58.740 58.740 59.285 -0.545 RESID 66 (E): CB 28.611 28.611 29.151 -0.540 RESID 67 (V): N 120.128 120.128 119.500 0.628 RESID 67 (V): HA 3.704 3.704 3.833 -0.129 RESID 67 (V): CA 65.671 65.671 65.692 -0.021 RESID 67 (V): CB 31.416 31.416 31.893 -0.477 RESID 68 (L): N 118.223 118.223 120.487 -2.264 RESID 68 (L): HA 3.720 3.720 4.051 -0.331 RESID 68 (L): CA 58.337 58.337 58.293 0.044 RESID 68 (L): CB 41.701 41.701 40.528 1.173 RESID 69 (N): N 115.822 115.822 117.435 -1.613 RESID 69 (N): HA 4.258 4.258 4.389 -0.131 RESID 69 (N): CA 55.971 55.971 56.432 -0.461 RESID 69 (N): CB 38.425 38.425 38.426 -0.001 RESID 70 (Q): N 121.411 121.411 118.050 3.361 RESID 70 (Q): HA 4.012 4.012 4.214 -0.202 RESID 70 (Q): CA 58.849 58.849 58.243 0.606 RESID 70 (Q): CB 28.149 28.149 29.289 -1.140 RESID 71 (V): N 120.434 120.434 120.512 -0.078 RESID 71 (V): HA 3.613 3.613 3.809 -0.196 RESID 71 (V): CA 66.367 66.367 66.084 0.283 RESID 71 (V): CB 31.585 31.585 31.275 0.310 RESID 72 (R): N 122.174 122.174 118.531 3.643 RESID 72 (R): HA 3.834 3.834 4.186 -0.352 RESID 72 (R): CA 59.718 59.718 57.962 1.756 RESID 72 (R): CB 30.068 30.068 30.074 -0.006 RESID 73 (A): N 120.614 120.614 122.003 -1.389 RESID 73 (A): HA 3.953 3.953 4.366 -0.413 RESID 73 (A): CA 54.381 54.381 53.398 0.984 RESID 73 (A): CB 18.135 18.135 20.292 -2.157 RESID 74 (Q): N 114.424 114.424 118.910 -4.486 RESID 74 (Q): HA 4.275 4.275 4.294 -0.019 RESID 74 (Q): CA 54.842 54.842 55.368 -0.527 RESID 74 (Q): CB 28.863 28.863 26.927 1.936 RESID 75 (S): N 113.737 113.737 116.512 -2.775 RESID 75 (S): HA 4.222 4.222 4.687 -0.465 RESID 75 (S): CA 58.931 58.931 57.387 1.544 RESID 75 (S): CB 63.641 63.641 65.601 -1.960 RESID 76 (L): N 132.236 132.236 121.068 11.168 RESID 76 (L): HA 4.049 4.049 4.562 -0.513 RESID 76 (L): CA 56.992 56.992 57.185 -0.193 RESID 76 (L): CB 41.652 41.652 41.731 -0.079 RESID 77 (A): N 122.734 122.734 122.288 0.446 RESID 77 (A): HA 3.905 3.905 4.436 -0.531 RESID 77 (A): CA 54.677 54.677 54.089 0.588 RESID 77 (A): CB 18.300 18.300 18.102 0.198 RESID 78 (E): N 116.091 116.091 115.391 0.700 RESID 78 (E): HA 3.849 3.849 4.093 -0.244 RESID 78 (E): CA 58.714 58.714 58.252 0.462 RESID 78 (E): CB 29.120 29.120 29.071 0.049 RESID 79 (K): N 119.239 119.239 118.648 0.591 RESID 79 (K): HA 3.940 3.940 4.280 -0.340 RESID 79 (K): CA 58.657 58.657 58.102 0.555 RESID 79 (K): CB 32.541 32.541 33.174 -0.633 RESID 80 (N): N 114.534 114.534 118.209 -3.675 RESID 80 (N): HA 4.577 4.577 4.672 -0.095 RESID 80 (N): CA 52.937 52.937 52.804 0.133 RESID 80 (N): CB 38.585 38.585 37.230 1.355 RESID 81 (A): N 123.795 123.795 121.337 2.458 RESID 81 (A): HA 4.126 4.126 4.525 -0.399 RESID 81 (A): CA 52.384 52.384 51.854 0.530 RESID 81 (A): CB 19.065 19.065 20.650 -1.585 RESID 82 (Q): N 120.773 120.773 117.687 3.086 RESID 82 (Q): HA 4.246 4.246 4.513 -0.267 RESID 82 (Q): CA 55.792 55.792 54.965 0.827 RESID 82 (Q): CB 28.931 28.931 30.030 -1.099 RESID 83 (V): N 124.751 124.751 122.435 2.316 RESID 83 (V): HA 4.179 4.179 4.384 -0.205 RESID 83 (V): CA 61.998 61.998 61.840 0.158 RESID 83 (V): CB 33.163 33.163 32.522 0.641 RESID 84 (V): N 117.432 117.432 122.967 -5.535 RESID 84 (V): HA 4.637 4.637 4.247 0.390 RESID 84 (V): CA 58.712 58.712 61.030 -2.318 RESID 84 (V): CB 35.158 35.158 32.879 2.279 RESID 85 (L): N 119.969 119.969 123.464 -3.495 RESID 85 (L): HA 4.584 4.584 4.584 0.000 RESID 85 (L): CA 54.538 54.538 53.878 0.660 RESID 85 (L): CB 42.554 42.554 40.444 2.111 RESID 86 (M): N 120.935 120.935 119.760 1.175 RESID 86 (M): HA 4.493 4.493 4.240 0.253 RESID 86 (M): CA 53.201 53.201 54.417 -1.216 RESID 86 (M): CB 31.619 31.619 31.828 -0.209 RESID 87 (P): HA 4.343 4.343 4.377 -0.034 RESID 87 (P): CA 64.058 64.058 63.785 0.273 RESID 87 (P): CB 31.414 31.414 30.440 0.974 RESID 88 (G): N 113.384 113.384 112.505 0.879 RESID 88 (G): CA 45.567 45.567 45.921 -0.354 RESID 89 (A): N 123.112 123.112 124.337 -1.225 RESID 89 (A): HA 3.863 3.863 4.435 -0.572 RESID 89 (A): CA 55.435 55.435 53.650 1.786 RESID 89 (A): CB 20.206 20.206 18.563 1.643 RESID 90 (R): N 116.517 116.517 118.347 -1.830 RESID 90 (R): HA 3.524 3.524 3.867 -0.343 RESID 90 (R): CA 60.278 60.278 58.174 2.104 RESID 90 (R): CB 29.361 29.361 29.418 -0.057 RESID 91 (E): N 117.674 117.674 120.563 -2.889 RESID 91 (E): HA 3.904 3.904 4.050 -0.146 RESID 91 (E): CA 60.710 60.710 59.663 1.047 RESID 91 (E): CB 28.357 28.357 29.297 -0.940 RESID 92 (V): N 121.435 121.435 119.982 1.453 RESID 92 (V): HA 4.231 4.231 3.986 0.245 RESID 92 (V): CA 65.955 65.955 66.265 -0.310 RESID 92 (V): CB 31.110 31.110 31.735 -0.625 RESID 93 (L): N 122.574 122.574 119.556 3.018 RESID 93 (L): HA 3.958 3.958 3.826 0.132 RESID 93 (L): CA 58.084 58.084 57.964 0.120 RESID 93 (L): CB 40.955 40.955 40.499 0.456 RESID 94 (A): N 118.710 118.710 121.534 -2.824 RESID 94 (A): HA 3.922 3.922 4.288 -0.366 RESID 94 (A): CA 54.930 54.930 54.937 -0.007 RESID 94 (A): CB 18.285 18.285 18.318 -0.033 RESID 95 (W): N 121.304 121.304 121.500 -0.196 RESID 95 (W): HA 4.073 4.073 4.145 -0.072 RESID 95 (W): CA 61.147 61.147 61.954 -0.807 RESID 95 (W): CB 27.769 27.769 29.188 -1.419 RESID 96 (A): N 125.853 125.853 120.195 5.658 RESID 96 (A): HA 2.621 2.621 2.872 -0.251 RESID 96 (A): CA 54.953 54.953 54.703 0.251 RESID 96 (A): CB 17.740 17.740 17.733 0.007 RESID 97 (D): N 118.094 118.094 118.573 -0.479 RESID 97 (D): HA 4.162 4.162 4.290 -0.128 RESID 97 (D): CA 57.550 57.550 56.620 0.930 RESID 97 (D): CB 43.189 43.189 41.214 1.975 RESID 98 (E): N 120.130 120.130 118.654 1.476 RESID 98 (E): HA 3.828 3.828 4.021 -0.193 RESID 98 (E): CA 58.620 58.620 58.477 0.143 RESID 98 (E): CB 29.005 29.005 29.601 -0.596 RESID 99 (S): N 112.957 112.957 111.923 1.034 RESID 99 (S): HA 4.021 4.021 4.054 -0.033 RESID 99 (S): CA 58.908 58.908 59.340 -0.431 RESID 99 (S): CB 62.867 62.867 63.110 -0.243 RESID 100 (G): N 108.185 108.185 107.731 0.454 RESID 100 (G): CA 45.374 45.374 45.160 0.214 RESID 101 (I): N 123.259 123.259 121.454 1.805 RESID 101 (I): HA 3.415 3.415 3.763 -0.348 RESID 101 (I): CA 61.293 61.293 61.926 -0.633 RESID 101 (I): CB 37.746 37.746 36.927 0.819 RESID 102 (Q): N 128.828 128.828 128.040 0.788 RESID 102 (Q): HA 3.988 3.988 4.019 -0.031 RESID 102 (Q): CA 56.172 56.172 55.818 0.354 RESID 102 (Q): CB 30.265 30.265 27.917 2.348 RESID 103 (Q): N 121.585 121.585 122.653 -1.068 RESID 103 (Q): HA 5.871 5.871 5.036 0.835 RESID 103 (Q): CA 55.881 55.881 54.962 0.919 RESID 103 (Q): CB 33.253 33.253 31.318 1.935 RESID 104 (F): N 120.327 120.327 117.844 2.483 RESID 104 (F): HA 5.377 5.377 5.729 -0.352 RESID 104 (F): CA 55.957 55.957 56.624 -0.667 RESID 104 (F): CB 44.324 44.324 44.187 0.137 RESID 105 (I): N 120.427 120.427 117.801 2.626 RESID 105 (I): HA 5.277 5.277 5.251 0.026 RESID 105 (I): CA 59.076 59.076 59.934 -0.859 RESID 105 (I): CB 43.036 43.036 42.569 0.467 RESID 106 (Y): N 123.027 123.027 127.479 -4.452 RESID 106 (Y): HA 5.706 5.706 4.897 0.809 RESID 106 (Y): CA 56.801 56.801 56.963 -0.162 RESID 106 (Y): CB 38.800 38.800 41.963 -3.163 RESID 107 (T): N 124.164 124.164 120.369 3.795 RESID 107 (T): HA 4.737 4.737 4.329 0.408 RESID 107 (T): CA 57.450 57.450 59.517 -2.067 RESID 107 (T): CB 70.580 70.580 70.152 0.428 RESID 108 (H): CB 29.242 29.242 29.748 -0.506 RESID 109 (K): N 125.156 125.156 121.361 3.795 RESID 109 (K): HA 4.124 4.124 3.878 0.246 RESID 109 (K): CA 57.887 57.887 56.621 1.266 RESID 109 (K): CB 33.884 33.884 33.004 0.880 RESID 110 (G): N 107.585 107.585 108.656 -1.071 RESID 110 (G): CA 44.252 44.252 44.154 0.098 RESID 111 (N): N 116.521 116.521 118.998 -2.477 RESID 111 (N): HA 4.577 4.577 4.699 -0.122 RESID 111 (N): CA 55.173 55.173 55.842 -0.669 RESID 111 (N): CB 37.272 37.272 38.482 -1.210 RESID 112 (N): N 119.869 119.869 116.809 3.060 RESID 112 (N): HA 4.578 4.578 4.520 0.058 RESID 112 (N): CA 55.348 55.348 55.596 -0.248 RESID 112 (N): CB 35.821 35.821 37.704 -1.883 RESID 113 (A): N 120.951 120.951 123.450 -2.499 RESID 113 (A): HA 3.547 3.547 3.831 -0.284 RESID 113 (A): CA 55.663 55.663 55.036 0.626 RESID 113 (A): CB 18.456 18.456 18.230 0.226 RESID 114 (F): N 112.128 112.128 116.460 -4.332 RESID 114 (F): HA 3.822 3.822 4.167 -0.345 RESID 114 (F): CA 62.380 62.380 61.575 0.805 RESID 114 (F): CB 38.583 38.583 38.418 0.165 RESID 115 (T): N 114.082 114.082 116.830 -2.748 RESID 115 (T): HA 3.789 3.789 3.907 -0.118 RESID 115 (T): CA 65.689 65.689 67.088 -1.399 RESID 115 (T): CB 68.577 68.577 68.659 -0.082 RESID 116 (I): N 121.065 121.065 122.485 -1.420 RESID 116 (I): HA 3.758 3.758 3.622 0.136 RESID 116 (I): CA 64.654 64.654 65.696 -1.042 RESID 116 (I): CB 38.977 38.977 37.514 1.463 RESID 117 (L): N 116.126 116.126 119.608 -3.482 RESID 117 (L): HA 3.735 3.735 4.041 -0.306 RESID 117 (L): CA 57.642 57.642 57.735 -0.093 RESID 117 (L): CB 41.196 41.196 40.304 0.891 RESID 118 (K): N 119.753 119.753 119.666 0.087 RESID 118 (K): HA 4.260 4.260 3.966 0.294 RESID 118 (K): CA 59.008 59.008 59.762 -0.754 RESID 118 (K): CB 32.072 32.072 32.134 -0.062 RESID 119 (D): N 123.294 123.294 119.739 3.555 RESID 119 (D): HA 4.318 4.318 4.442 -0.124 RESID 119 (D): CA 57.456 57.456 56.796 0.660 RESID 119 (D): CB 39.937 39.937 40.973 -1.036 RESID 120 (L): N 116.265 116.265 117.008 -0.743 RESID 120 (L): HA 4.339 4.339 4.245 0.094 RESID 120 (L): CA 54.787 54.787 55.947 -1.160 RESID 120 (L): CB 42.807 42.807 43.087 -0.280 RESID 121 (G): N 107.679 107.679 104.621 3.058 RESID 121 (G): CA 46.536 46.536 44.719 1.817 RESID 122 (V): N 106.458 106.458 119.385 -12.927 RESID 122 (V): HA 4.736 4.736 4.646 0.090 RESID 122 (V): CA 59.678 59.678 60.752 -1.074 RESID 122 (V): CB 33.131 33.131 32.905 0.226 RESID 123 (E): N 123.570 123.570 120.696 2.874 RESID 123 (E): HA 3.903 3.903 4.279 -0.376 RESID 123 (E): CA 59.787 59.787 59.205 0.583 RESID 123 (E): CB 28.359 28.359 29.098 -0.739 RESID 124 (S): N 111.925 111.925 115.865 -3.940 RESID 124 (S): HA 4.054 4.054 4.095 -0.041 RESID 124 (S): CA 59.945 59.945 60.733 -0.788 RESID 124 (S): CB 62.342 62.342 62.832 -0.490 RESID 125 (Y): N 116.799 116.799 116.627 0.172 RESID 125 (Y): HA 3.901 3.901 4.079 -0.178 RESID 125 (Y): CA 59.927 59.927 59.529 0.398 RESID 125 (Y): CB 37.344 37.344 37.775 -0.431 RESID 126 (F): N 114.900 114.900 116.980 -2.080 RESID 126 (F): HA 4.437 4.437 4.908 -0.471 RESID 126 (F): CA 56.868 56.868 56.471 0.397 RESID 126 (F): CB 40.104 40.104 39.565 0.539 RESID 127 (T): N 123.007 123.007 117.873 5.134 RESID 127 (T): HA 3.890 3.890 4.035 -0.145 RESID 127 (T): CA 66.202 66.202 66.006 0.196 RESID 127 (T): CB 69.043 69.043 69.230 -0.187 RESID 128 (E): N 116.250 116.250 118.282 -2.032 RESID 128 (E): HA 4.632 4.632 4.781 -0.149 RESID 128 (E): CA 57.061 57.061 56.148 0.913 RESID 128 (E): CB 32.666 32.666 33.410 -0.744 RESID 129 (I): N 127.170 127.170 122.405 4.765 RESID 129 (I): HA 4.182 4.182 4.845 -0.663 RESID 129 (I): CA 61.410 61.410 60.840 0.570 RESID 129 (I): CB 39.038 39.038 40.963 -1.925 RESID 130 (L): N 128.197 128.197 128.942 -0.745 RESID 130 (L): HA 5.085 5.085 4.978 0.107 RESID 130 (L): CA 53.385 53.385 53.296 0.089 RESID 130 (L): CB 44.029 44.029 43.365 0.664 RESID 131 (T): N 113.134 113.134 110.789 2.345 RESID 131 (T): HA 5.450 5.450 4.780 0.670 RESID 131 (T): CA 59.538 59.538 60.543 -1.005 RESID 131 (T): CB 71.719 71.719 70.770 0.949 RESID 132 (S): N 117.025 117.025 116.391 0.634 RESID 132 (S): HA 4.563 4.563 4.035 0.528 RESID 132 (S): CA 60.584 60.584 62.766 -2.182 RESID 132 (S): CB 62.613 62.613 63.190 -0.577 RESID 133 (Q): N 119.901 119.901 118.236 1.665 RESID 133 (Q): HA 4.420 4.420 4.129 0.291 RESID 133 (Q): CA 55.509 55.509 58.129 -2.620 RESID 133 (Q): CB 29.113 29.113 28.163 0.950 RESID 134 (S): N 115.961 115.961 112.868 3.093 RESID 134 (S): HA 4.290 4.290 3.898 0.392 RESID 134 (S): CA 60.999 60.999 59.983 1.016 RESID 134 (S): CB 63.306 63.306 63.149 0.157 RESID 135 (G): N 106.469 106.469 109.268 -2.799 RESID 135 (G): CA 45.304 45.304 45.690 -0.386 RESID 136 (F): N 119.126 119.126 118.948 0.178 RESID 136 (F): HA 4.720 4.720 4.383 0.337 RESID 136 (F): CA 56.865 56.865 57.716 -0.851 RESID 136 (F): CB 40.494 40.494 38.898 1.597 RESID 137 (V): N 123.508 123.508 117.954 5.554 RESID 137 (V): HA 3.781 3.781 4.095 -0.314 RESID 137 (V): CA 63.511 63.511 62.347 1.164 RESID 137 (V): CB 31.403 31.403 32.700 -1.297 RESID 138 (R): N 125.266 125.266 121.733 3.533 RESID 138 (R): HA 4.088 4.088 4.218 -0.130 RESID 138 (R): CA 56.883 56.883 57.283 -0.400 RESID 138 (R): CB 31.299 31.299 30.599 0.700 RESID 140 (P): HA 4.171 4.171 4.585 -0.414 RESID 140 (P): CA 63.902 63.902 63.283 0.619 RESID 140 (P): CB 32.508 32.508 32.635 -0.127 RESID 141 (S): N 122.628 122.628 115.608 7.020 RESID 141 (S): HA 4.647 4.647 4.688 -0.041 RESID 141 (S): CA 57.046 57.046 55.706 1.340 RESID 141 (S): CB 63.590 63.590 64.012 -0.422 RESID 142 (P): HA 4.530 4.530 4.495 0.035 RESID 142 (P): CA 63.582 63.582 64.514 -0.932 RESID 142 (P): CB 33.353 33.353 32.031 1.322 RESID 143 (E): N 122.858 122.858 118.798 4.060 RESID 143 (E): HA 3.756 3.756 3.884 -0.128 RESID 143 (E): CA 61.767 61.767 59.575 2.192 RESID 143 (E): CB 30.363 30.363 28.421 1.942 RESID 144 (A): N 119.464 119.464 119.622 -0.158 RESID 144 (A): HA 2.565 2.565 2.662 -0.097 RESID 144 (A): CA 54.814 54.814 53.387 1.427 RESID 144 (A): CB 18.091 18.091 17.023 1.068 RESID 145 (A): N 115.442 115.442 121.981 -6.539 RESID 145 (A): HA 3.714 3.714 3.880 -0.166 RESID 145 (A): CA 55.010 55.010 54.669 0.341 RESID 145 (A): CB 17.786 17.786 18.576 -0.791 RESID 146 (T): N 114.397 114.397 116.814 -2.417 RESID 146 (T): HA 3.557 3.557 3.814 -0.257 RESID 146 (T): CA 66.495 66.495 67.492 -0.996 RESID 146 (T): CB 68.300 68.300 68.827 -0.527 RESID 147 (Y): N 119.928 119.928 121.952 -2.024 RESID 147 (Y): HA 4.234 4.234 4.061 0.173 RESID 147 (Y): CA 60.170 60.170 62.228 -2.058 RESID 147 (Y): CB 37.540 37.540 38.341 -0.801 RESID 148 (L): N 120.501 120.501 117.570 2.931 RESID 148 (L): HA 3.527 3.527 3.747 -0.220 RESID 148 (L): CA 57.700 57.700 56.886 0.814 RESID 148 (L): CB 42.129 42.129 41.407 0.722 RESID 149 (L): N 117.961 117.961 120.153 -2.192 RESID 149 (L): HA 3.523 3.523 3.879 -0.356 RESID 149 (L): CA 58.605 58.605 58.218 0.388 RESID 149 (L): CB 41.636 41.636 41.462 0.174 RESID 150 (D): N 115.806 115.806 119.022 -3.216 RESID 150 (D): HA 4.273 4.273 4.381 -0.108 RESID 150 (D): CA 56.308 56.308 57.317 -1.009 RESID 150 (D): CB 41.280 41.280 40.532 0.748 RESID 151 (K): N 120.627 120.627 119.726 0.901 RESID 151 (K): HA 3.548 3.548 3.978 -0.430 RESID 151 (K): CA 59.473 59.473 58.786 0.687 RESID 151 (K): CB 32.847 32.847 32.515 0.332 RESID 152 (Y): N 111.882 111.882 116.765 -4.883 RESID 152 (Y): HA 4.338 4.338 4.563 -0.225 RESID 152 (Y): CA 58.205 58.205 57.428 0.777 RESID 152 (Y): CB 37.017 37.017 39.642 -2.625 RESID 153 (Q): N 117.831 117.831 117.914 -0.083 RESID 153 (Q): HA 3.935 3.935 3.997 -0.062 RESID 153 (Q): CA 56.255 56.255 56.812 -0.557 RESID 153 (Q): CB 25.780 25.780 25.963 -0.183 RESID 154 (L): N 117.373 117.373 120.027 -2.654 RESID 154 (L): HA 4.148 4.148 4.594 -0.446 RESID 154 (L): CA 53.615 53.615 53.110 0.505 RESID 154 (L): CB 41.724 41.724 44.052 -2.328 RESID 155 (N): N 118.564 118.564 118.574 -0.010 RESID 155 (N): HA 4.881 4.881 4.927 -0.046 RESID 155 (N): CA 51.682 51.682 52.671 -0.989 RESID 155 (N): CB 40.198 40.198 40.507 -0.309 RESID 156 (S): N 127.297 127.297 118.998 8.299 RESID 156 (S): HA 3.732 3.732 4.194 -0.462 RESID 156 (S): CA 62.952 62.952 61.194 1.758 RESID 156 (S): CB 62.077 62.077 63.459 -1.382 RESID 157 (D): N 117.391 117.391 120.567 -3.176 RESID 157 (D): HA 4.421 4.421 4.497 -0.076 RESID 157 (D): CA 55.867 55.867 56.055 -0.188 RESID 157 (D): CB 40.399 40.399 40.936 -0.537 RESID 158 (N): N 114.852 114.852 114.769 0.083 RESID 158 (N): HA 5.069 5.069 4.836 0.233 RESID 158 (N): CA 51.617 51.617 52.873 -1.256 RESID 158 (N): CB 40.756 40.756 38.793 1.963 RESID 159 (T): N 117.228 117.228 115.647 1.581 RESID 159 (T): HA 5.324 5.324 5.391 -0.067 RESID 159 (T): CA 62.577 62.577 60.919 1.658 RESID 159 (T): CB 69.772 69.772 71.155 -1.383 RESID 160 (Y): N 124.030 124.030 125.694 -1.664 RESID 160 (Y): HA 4.612 4.612 4.893 -0.281 RESID 160 (Y): CA 55.231 55.231 56.665 -1.434 RESID 160 (Y): CB 40.746 40.746 41.437 -0.691 RESID 161 (Y): N 124.249 124.249 125.169 -0.920 RESID 161 (Y): HA 5.806 5.806 5.157 0.649 RESID 161 (Y): CA 56.462 56.462 55.091 1.371 RESID 161 (Y): CB 40.141 40.141 40.491 -0.350 RESID 162 (I): N 131.645 131.645 128.081 3.564 RESID 162 (I): HA 4.972 4.972 4.706 0.266 RESID 162 (I): CA 60.034 60.034 59.964 0.070 RESID 162 (I): CB 37.221 37.221 38.115 -0.894 RESID 163 (G): N 109.681 109.681 113.568 -3.887 RESID 163 (G): CA 45.523 45.523 45.222 0.301 RESID 164 (D): N 113.822 113.822 117.638 -3.816 RESID 164 (D): HA 5.064 5.064 4.465 0.599 RESID 164 (D): CA 53.345 53.345 55.558 -2.213 RESID 164 (D): CB 41.876 41.876 39.028 2.849 RESID 165 (R): N 119.576 119.576 115.295 4.281 RESID 165 (R): HA 5.091 5.091 4.758 0.333 RESID 165 (R): CA 54.305 54.305 54.785 -0.479 RESID 165 (R): CB 34.387 34.387 32.743 1.644 RESID 166 (T): N 120.316 120.316 116.469 3.847 RESID 166 (T): HA 3.715 3.715 4.075 -0.360 RESID 166 (T): CA 66.995 66.995 64.954 2.042 RESID 166 (T): CB 67.943 67.943 68.970 -1.027 RESID 167 (L): N 120.408 120.408 120.125 0.283 RESID 167 (L): HA 4.106 4.106 4.166 -0.060 RESID 167 (L): CA 57.541 57.541 56.232 1.309 RESID 167 (L): CB 42.120 42.120 41.533 0.586 RESID 168 (D): N 118.800 118.800 119.948 -1.148 RESID 168 (D): HA 4.431 4.431 4.712 -0.281 RESID 168 (D): CA 57.240 57.240 57.168 0.072 RESID 168 (D): CB 40.862 40.862 40.949 -0.087 RESID 169 (V): N 119.820 119.820 113.562 6.258 RESID 169 (V): HA 3.620 3.620 3.865 -0.245 RESID 169 (V): CA 65.980 65.980 64.676 1.304 RESID 169 (V): CB 31.171 31.171 32.201 -1.030 RESID 170 (E): N 118.557 118.557 121.902 -3.345 RESID 170 (E): HA 3.749 3.749 3.819 -0.070 RESID 170 (E): CA 59.353 59.353 59.746 -0.393 RESID 170 (E): CB 29.208 29.208 29.360 -0.152 RESID 171 (F): N 119.706 119.706 117.436 2.270 RESID 171 (F): HA 4.400 4.400 4.173 0.227 RESID 171 (F): CA 59.306 59.306 60.549 -1.243 RESID 171 (F): CB 39.393 39.393 37.827 1.567 RESID 172 (A): N 123.752 123.752 123.392 0.360 RESID 172 (A): HA 3.343 3.343 3.402 -0.059 RESID 172 (A): CA 54.638 54.638 54.467 0.171 RESID 172 (A): CB 18.505 18.505 17.772 0.733 RESID 173 (Q): N 118.543 118.543 118.266 0.277 RESID 173 (Q): HA 3.263 3.263 3.643 -0.380 RESID 173 (Q): CA 58.850 58.850 58.257 0.593 RESID 173 (Q): CB 27.690 27.690 28.300 -0.610 RESID 174 (N): N 118.639 118.639 117.706 0.933 RESID 174 (N): HA 4.259 4.259 4.461 -0.202 RESID 174 (N): CA 54.632 54.632 55.524 -0.892 RESID 174 (N): CB 37.060 37.060 38.847 -1.787 RESID 175 (S): N 113.373 113.373 115.609 -2.236 RESID 175 (S): HA 4.065 4.065 4.386 -0.321 RESID 175 (S): CA 58.692 58.692 60.177 -1.485 RESID 175 (S): CB 63.575 63.575 64.194 -0.618 RESID 176 (G): N 109.599 109.599 110.025 -0.426 RESID 176 (G): CA 45.692 45.692 44.761 0.931 RESID 177 (I): N 110.604 110.604 114.316 -3.712 RESID 177 (I): HA 5.041 5.041 5.213 -0.172 RESID 177 (I): CA 58.893 58.893 58.866 0.027 RESID 177 (I): CB 38.635 38.635 40.870 -2.235 RESID 178 (Q): N 117.813 117.813 118.076 -0.263 RESID 178 (Q): HA 4.319 4.319 4.755 -0.435 RESID 178 (Q): CA 54.267 54.267 54.093 0.174 RESID 178 (Q): CB 31.266 31.266 30.624 0.642 RESID 179 (S): N 113.682 113.682 114.092 -0.410 RESID 179 (S): HA 5.601 5.601 5.398 0.203 RESID 179 (S): CA 55.517 55.517 57.389 -1.872 RESID 179 (S): CB 64.547 64.547 66.764 -2.217 RESID 180 (I): N 130.824 130.824 121.721 9.103 RESID 180 (I): HA 4.904 4.904 4.690 0.214 RESID 180 (I): CA 60.730 60.730 60.441 0.288 RESID 180 (I): CB 39.280 39.280 40.247 -0.967 RESID 181 (N): N 125.980 125.980 123.853 2.127 RESID 181 (N): HA 5.671 5.671 4.887 0.784 RESID 181 (N): CA 51.075 51.075 51.289 -0.214 RESID 181 (N): CB 43.432 43.432 40.617 2.815 RESID 182 (F): N 123.613 123.613 116.688 6.925 RESID 182 (F): HA 5.109 5.109 4.712 0.397 RESID 182 (F): CA 59.022 59.022 60.427 -1.405 RESID 182 (F): CB 40.331 40.331 39.150 1.181 RESID 183 (L): N 122.398 122.398 112.703 9.695 RESID 183 (L): HA 4.400 4.400 4.729 -0.329 RESID 183 (L): CA 53.821 53.821 52.059 1.762 RESID 183 (L): CB 42.719 42.719 44.028 -1.309 RESID 184 (E): N 116.574 116.574 119.416 -2.842 RESID 184 (E): HA 3.940 3.940 4.296 -0.356 RESID 184 (E): CA 55.430 55.430 57.531 -2.101 RESID 184 (E): CB 30.780 30.780 30.666 0.114 RESID 185 (S): N 114.820 114.820 114.431 0.389 RESID 185 (S): HA 4.601 4.601 4.759 -0.158 RESID 185 (S): CA 56.629 56.629 58.071 -1.442 RESID 185 (S): CB 64.665 64.665 66.788 -2.123 RESID 186 (T): N 115.455 115.455 114.743 0.712 RESID 186 (T): HA 4.152 4.152 4.519 -0.367 RESID 186 (T): CA 62.539 62.539 62.429 0.110 RESID 186 (T): CB 68.705 68.705 67.626 1.079 RESID 187 (Y): N 123.322 123.322 122.192 1.130 RESID 187 (Y): HA 4.615 4.615 4.749 -0.134 RESID 187 (Y): CA 56.240 56.240 56.348 -0.108 RESID 187 (Y): CB 37.176 37.176 41.377 -4.201 RESID 188 (E): N 133.693 133.693 122.669 11.024 RESID 188 (E): HA 3.800 3.800 4.029 -0.229 RESID 188 (E): CA 58.389 58.389 57.115 1.274 RESID 188 (E): CB 28.479 28.479 29.604 -1.125 RESID 189 (G): CA 45.383 45.383 43.952 1.431 RESID 190 (N): N 117.760 117.760 119.639 -1.879 RESID 190 (N): HA 5.371 5.371 5.058 0.313 RESID 190 (N): CA 52.942 52.942 52.520 0.422 RESID 190 (N): CB 42.010 42.010 39.949 2.061 RESID 191 (H): N 125.920 125.920 125.109 0.811 RESID 191 (H): HA 4.436 4.436 4.690 -0.254 RESID 191 (H): CA 54.051 54.051 55.188 -1.137 RESID 191 (H): CB 28.771 28.771 30.557 -1.786 RESID 192 (R): N 125.626 125.626 125.067 0.559 RESID 192 (R): HA 5.029 5.029 4.857 0.172 RESID 192 (R): CA 55.781 55.781 57.152 -1.371 RESID 192 (R): CB 30.357 30.357 31.235 -0.878 RESID 193 (I): N 120.996 120.996 115.947 5.049 RESID 193 (I): HA 4.508 4.508 4.638 -0.130 RESID 193 (I): CA 59.286 59.286 59.013 0.273 RESID 193 (I): CB 41.468 41.468 41.239 0.229 RESID 194 (Q): N 116.823 116.823 117.646 -0.823 RESID 194 (Q): HA 4.619 4.619 4.927 -0.308 RESID 194 (Q): CA 55.862 55.862 55.800 0.062 RESID 194 (Q): CB 30.379 30.379 30.956 -0.577 RESID 195 (A): N 121.893 121.893 121.985 -0.092 RESID 195 (A): HA 4.649 4.649 4.744 -0.095 RESID 195 (A): CA 50.744 50.744 51.855 -1.111 RESID 195 (A): CB 21.711 21.711 20.664 1.047 RESID 196 (L): N 122.418 122.418 119.244 3.174 RESID 196 (L): HA 3.931 3.931 4.586 -0.655 RESID 196 (L): CA 58.151 58.151 57.153 0.998 RESID 196 (L): CB 40.945 40.945 42.102 -1.157 RESID 197 (A): N 117.953 117.953 121.960 -4.007 RESID 197 (A): HA 3.933 3.933 4.155 -0.222 RESID 197 (A): CA 53.997 53.997 54.614 -0.617 RESID 197 (A): CB 18.263 18.263 17.895 0.368 RESID 198 (D): N 115.994 115.994 117.862 -1.868 RESID 198 (D): HA 4.177 4.177 4.326 -0.149 RESID 198 (D): CA 55.874 55.874 55.785 0.089 RESID 198 (D): CB 41.095 41.095 39.446 1.649 RESID 199 (I): N 120.350 120.350 120.163 0.187 RESID 199 (I): HA 3.184 3.184 3.539 -0.355 RESID 199 (I): CA 66.489 66.489 65.250 1.239 RESID 199 (I): CB 37.038 37.038 37.763 -0.725 RESID 200 (S): N 111.475 111.475 113.197 -1.722 RESID 200 (S): HA 2.845 2.845 3.309 -0.464 RESID 200 (S): CA 60.718 60.718 60.580 0.138 RESID 200 (S): CB 60.653 60.653 62.235 -1.582 RESID 201 (R): N 119.614 119.614 120.959 -1.345 RESID 201 (R): HA 3.981 3.981 4.047 -0.066 RESID 201 (R): CA 57.621 57.621 58.195 -0.574 RESID 201 (R): CB 29.644 29.644 29.619 0.025 RESID 202 (I): N 119.347 119.347 120.709 -1.362 RESID 202 (I): HA 3.388 3.388 3.389 -0.001 RESID 202 (I): CA 64.107 64.107 64.868 -0.761 RESID 202 (I): CB 37.519 37.519 37.377 0.142 RESID 203 (F): N 115.479 115.479 112.537 2.942 RESID 203 (F): HA 4.260 4.260 4.406 -0.146 RESID 203 (F): CA 58.686 58.686 58.941 -0.256 RESID 203 (F): CB 40.070 40.070 37.850 2.220 RESID 204 (E): N 120.316 120.316 117.365 2.951 RESID 204 (E): HA 4.385 4.385 4.603 -0.218 RESID 204 (E): CA 56.706 56.706 55.498 1.208 RESID 204 (E): CB 30.363 30.363 30.491 -0.128 RESID 205 (T): N 114.855 114.855 112.907 1.948 RESID 205 (T): HA 4.308 4.308 3.796 0.512 RESID 205 (T): CA 61.673 61.673 63.601 -1.928 RESID 205 (T): CB 69.606 69.606 67.232 2.374 N HA C CA CB H RESID 3 (K): 0.093 0.037 ----- -0.911 0.482 ----- RESID 4 (T): 2.389 -0.007 ----- 1.130 -0.419 ----- RESID 5 (A): -0.866 0.229 ----- 0.392 1.772 ----- RESID 6 (F): 2.650 -0.113 ----- -4.367 -3.074 ----- RESID 7 (I): 2.203 -0.483 ----- -0.795 -2.243 ----- RESID 8 (W): 0.380 -1.177 ----- 2.132 -2.089 ----- RESID 9 (D): 1.444 -0.157 ----- 0.025 -1.141 ----- RESID 10 (L): ----- ----- ----- ----- 0.264 ----- RESID 11 (D): ----- -0.328 ----- 0.467 -1.894 ----- RESID 12 (G): 10.957 ----- ----- 0.399 ----- ----- RESID 13 (T): -1.313 -0.111 ----- -1.183 -1.175 ----- RESID 14 (L): -2.890 -0.244 ----- 0.721 1.244 ----- RESID 15 (L): -4.458 -0.231 ----- -1.381 -1.310 ----- RESID 16 (D): 0.634 -0.013 ----- -1.038 -1.272 ----- RESID 17 (S): -2.457 0.460 ----- -2.907 1.089 ----- RESID 18 (Y): -0.452 0.116 ----- 1.089 -0.522 ----- RESID 19 (E): -0.873 0.141 ----- -0.248 -1.002 ----- RESID 20 (A): 4.214 -0.277 ----- 0.601 -0.134 ----- RESID 21 (I): 0.143 -0.156 ----- -0.456 0.053 ----- RESID 22 (L): 0.509 -0.025 ----- 0.063 -1.643 ----- RESID 23 (S): 1.592 0.100 ----- 1.238 -0.503 ----- RESID 24 (G): 0.215 ----- ----- -0.228 ----- ----- RESID 25 (I): 2.911 -0.828 ----- 1.872 -1.198 ----- RESID 26 (E): 0.862 -0.400 ----- 0.087 0.235 ----- RESID 27 (E): 0.654 -0.151 ----- 0.116 0.499 ----- RESID 28 (T): 0.876 -0.437 ----- 0.943 -0.963 ----- RESID 29 (F): 0.152 -0.040 ----- -0.728 -2.890 ----- RESID 30 (A): -0.456 0.139 ----- -0.102 -0.650 ----- RESID 31 (Q): -0.878 -0.149 ----- 0.191 -1.081 ----- RESID 32 (F): -2.701 -0.214 ----- 0.657 0.828 ----- RESID 33 (S): -2.156 -0.171 ----- -0.824 -0.741 ----- RESID 34 (I): 0.007 -0.490 ----- -0.659 0.517 ----- RESID 35 (P): ----- -0.363 ----- 1.083 -0.321 ----- RESID 36 (Y): 2.481 -0.070 ----- 0.395 0.511 ----- RESID 37 (D): 2.210 -0.290 ----- -1.059 -0.588 ----- RESID 38 (K): -1.127 -0.661 ----- 1.956 1.036 ----- RESID 39 (E): -3.276 -0.003 ----- -0.874 -0.849 ----- RESID 40 (K): 2.359 -0.356 ----- -0.284 0.010 ----- RESID 41 (V): 1.671 -0.409 ----- 2.001 -0.321 ----- RESID 42 (R): 0.424 -0.398 ----- -0.073 0.009 ----- RESID 43 (E): -3.469 -0.144 ----- 0.154 0.509 ----- RESID 44 (F): -2.124 -0.177 ----- 0.806 0.157 ----- RESID 45 (I): -3.266 -0.213 ----- 0.404 0.454 ----- RESID 46 (F): 0.651 -0.087 ----- -1.088 -1.246 ----- RESID 47 (K): 1.732 -0.286 ----- 0.129 0.404 ----- RESID 48 (Y): 2.782 0.112 ----- 0.014 -3.273 ----- RESID 49 (S): -4.293 0.111 ----- 1.257 0.744 ----- RESID 50 (V): ----- -0.211 ----- 0.863 -0.833 ----- RESID 51 (Q): -0.591 -0.054 ----- -0.240 -0.263 ----- RESID 52 (D): -2.643 -0.136 ----- -0.178 0.578 ----- RESID 53 (L): 0.787 -0.020 ----- -0.435 -0.953 ----- RESID 54 (L): -1.595 -0.022 ----- -0.605 -0.881 ----- RESID 55 (V): -1.982 -0.085 ----- -0.376 0.664 ----- RESID 56 (R): 0.926 -0.011 ----- 0.176 0.602 ----- RESID 57 (V): -2.857 -0.169 ----- 1.127 -0.312 ----- RESID 58 (A): -1.280 -0.080 ----- -0.343 -0.378 ----- RESID 59 (E): 0.317 -0.002 ----- 0.123 -0.182 ----- RESID 60 (D): 0.888 -0.237 ----- 1.573 -0.770 ----- RESID 61 (R): -4.800 -0.017 ----- -0.423 -0.365 ----- RESID 62 (N): 3.067 0.009 ----- 0.082 -0.969 ----- RESID 63 (L): -0.653 -0.064 ----- -1.110 1.747 ----- RESID 64 (D): 1.189 -0.199 ----- -0.097 -1.599 ----- RESID 65 (V): 1.708 -0.257 ----- 0.264 -0.697 ----- RESID 66 (E): 1.387 0.060 ----- -0.545 -0.540 ----- RESID 67 (V): 0.628 -0.129 ----- -0.021 -0.477 ----- RESID 68 (L): -2.264 -0.331 ----- 0.044 1.173 ----- RESID 69 (N): -1.613 -0.131 ----- -0.461 -0.001 ----- RESID 70 (Q): 3.361 -0.202 ----- 0.606 -1.140 ----- RESID 71 (V): -0.078 -0.196 ----- 0.283 0.310 ----- RESID 72 (R): 3.643 -0.352 ----- 1.756 -0.006 ----- RESID 73 (A): -1.389 -0.413 ----- 0.984 -2.157 ----- RESID 74 (Q): -4.486 -0.019 ----- -0.527 1.936 ----- RESID 75 (S): -2.775 -0.465 ----- 1.544 -1.960 ----- RESID 76 (L): 11.168 -0.513 ----- -0.193 -0.079 ----- RESID 77 (A): 0.446 -0.531 ----- 0.588 0.198 ----- RESID 78 (E): 0.700 -0.244 ----- 0.462 0.049 ----- RESID 79 (K): 0.591 -0.340 ----- 0.555 -0.633 ----- RESID 80 (N): -3.675 -0.095 ----- 0.133 1.355 ----- RESID 81 (A): 2.458 -0.399 ----- 0.530 -1.585 ----- RESID 82 (Q): 3.086 -0.267 ----- 0.827 -1.099 ----- RESID 83 (V): 2.316 -0.205 ----- 0.158 0.641 ----- RESID 84 (V): -5.535 0.390 ----- -2.318 2.279 ----- RESID 85 (L): -3.495 0.000 ----- 0.660 2.111 ----- RESID 86 (M): 1.175 0.253 ----- -1.216 -0.209 ----- RESID 87 (P): ----- -0.034 ----- 0.273 0.974 ----- RESID 88 (G): 0.879 ----- ----- -0.354 ----- ----- RESID 89 (A): -1.225 -0.572 ----- 1.786 1.643 ----- RESID 90 (R): -1.830 -0.343 ----- 2.104 -0.057 ----- RESID 91 (E): -2.889 -0.146 ----- 1.047 -0.940 ----- RESID 92 (V): 1.453 0.245 ----- -0.310 -0.625 ----- RESID 93 (L): 3.018 0.132 ----- 0.120 0.456 ----- RESID 94 (A): -2.824 -0.366 ----- -0.007 -0.033 ----- RESID 95 (W): -0.196 -0.072 ----- -0.807 -1.419 ----- RESID 96 (A): 5.658 -0.251 ----- 0.251 0.007 ----- RESID 97 (D): -0.479 -0.128 ----- 0.930 1.975 ----- RESID 98 (E): 1.476 -0.193 ----- 0.143 -0.596 ----- RESID 99 (S): 1.034 -0.033 ----- -0.431 -0.243 ----- RESID 100 (G): 0.454 ----- ----- 0.214 ----- ----- RESID 101 (I): 1.805 -0.348 ----- -0.633 0.819 ----- RESID 102 (Q): 0.788 -0.031 ----- 0.354 2.348 ----- RESID 103 (Q): -1.068 0.835 ----- 0.919 1.935 ----- RESID 104 (F): 2.483 -0.352 ----- -0.667 0.137 ----- RESID 105 (I): 2.626 0.026 ----- -0.859 0.467 ----- RESID 106 (Y): -4.452 0.809 ----- -0.162 -3.163 ----- RESID 107 (T): 3.795 0.408 ----- -2.067 0.428 ----- RESID 108 (H): ----- ----- ----- ----- -0.506 ----- RESID 109 (K): 3.795 0.246 ----- 1.266 0.880 ----- RESID 110 (G): -1.071 ----- ----- 0.098 ----- ----- RESID 111 (N): -2.477 -0.122 ----- -0.669 -1.210 ----- RESID 112 (N): 3.060 0.058 ----- -0.248 -1.883 ----- RESID 113 (A): -2.499 -0.284 ----- 0.626 0.226 ----- RESID 114 (F): -4.332 -0.345 ----- 0.805 0.165 ----- RESID 115 (T): -2.748 -0.118 ----- -1.399 -0.082 ----- RESID 116 (I): -1.420 0.136 ----- -1.042 1.463 ----- RESID 117 (L): -3.482 -0.306 ----- -0.093 0.891 ----- RESID 118 (K): 0.087 0.294 ----- -0.754 -0.062 ----- RESID 119 (D): 3.555 -0.124 ----- 0.660 -1.036 ----- RESID 120 (L): -0.743 0.094 ----- -1.160 -0.280 ----- RESID 121 (G): 3.058 ----- ----- 1.817 ----- ----- RESID 122 (V): -12.927 0.090 ----- -1.074 0.226 ----- RESID 123 (E): 2.874 -0.376 ----- 0.583 -0.739 ----- RESID 124 (S): -3.940 -0.041 ----- -0.788 -0.490 ----- RESID 125 (Y): 0.172 -0.178 ----- 0.398 -0.431 ----- RESID 126 (F): -2.080 -0.471 ----- 0.397 0.539 ----- RESID 127 (T): 5.134 -0.145 ----- 0.196 -0.187 ----- RESID 128 (E): -2.032 -0.149 ----- 0.913 -0.744 ----- RESID 129 (I): 4.765 -0.663 ----- 0.570 -1.925 ----- RESID 130 (L): -0.745 0.107 ----- 0.089 0.664 ----- RESID 131 (T): 2.345 0.670 ----- -1.005 0.949 ----- RESID 132 (S): 0.634 0.528 ----- -2.182 -0.577 ----- RESID 133 (Q): 1.665 0.291 ----- -2.620 0.950 ----- RESID 134 (S): 3.093 0.392 ----- 1.016 0.157 ----- RESID 135 (G): -2.799 ----- ----- -0.386 ----- ----- RESID 136 (F): 0.178 0.337 ----- -0.851 1.597 ----- RESID 137 (V): 5.554 -0.314 ----- 1.164 -1.297 ----- RESID 138 (R): 3.533 -0.130 ----- -0.400 0.700 ----- RESID 140 (P): ----- -0.414 ----- 0.619 -0.127 ----- RESID 141 (S): 7.020 -0.041 ----- 1.340 -0.422 ----- RESID 142 (P): ----- 0.035 ----- -0.932 1.322 ----- RESID 143 (E): 4.060 -0.128 ----- 2.192 1.942 ----- RESID 144 (A): -0.158 -0.097 ----- 1.427 1.068 ----- RESID 145 (A): -6.539 -0.166 ----- 0.341 -0.791 ----- RESID 146 (T): -2.417 -0.257 ----- -0.996 -0.527 ----- RESID 147 (Y): -2.024 0.173 ----- -2.058 -0.801 ----- RESID 148 (L): 2.931 -0.220 ----- 0.814 0.722 ----- RESID 149 (L): -2.192 -0.356 ----- 0.388 0.174 ----- RESID 150 (D): -3.216 -0.108 ----- -1.009 0.748 ----- RESID 151 (K): 0.901 -0.430 ----- 0.687 0.332 ----- RESID 152 (Y): -4.883 -0.225 ----- 0.777 -2.625 ----- RESID 153 (Q): -0.083 -0.062 ----- -0.557 -0.183 ----- RESID 154 (L): -2.654 -0.446 ----- 0.505 -2.328 ----- RESID 155 (N): -0.010 -0.046 ----- -0.989 -0.309 ----- RESID 156 (S): 8.299 -0.462 ----- 1.758 -1.382 ----- RESID 157 (D): -3.176 -0.076 ----- -0.188 -0.537 ----- RESID 158 (N): 0.083 0.233 ----- -1.256 1.963 ----- RESID 159 (T): 1.581 -0.067 ----- 1.658 -1.383 ----- RESID 160 (Y): -1.664 -0.281 ----- -1.434 -0.691 ----- RESID 161 (Y): -0.920 0.649 ----- 1.371 -0.350 ----- RESID 162 (I): 3.564 0.266 ----- 0.070 -0.894 ----- RESID 163 (G): -3.887 ----- ----- 0.301 ----- ----- RESID 164 (D): -3.816 0.599 ----- -2.213 2.849 ----- RESID 165 (R): 4.281 0.333 ----- -0.479 1.644 ----- RESID 166 (T): 3.847 -0.360 ----- 2.042 -1.027 ----- RESID 167 (L): 0.283 -0.060 ----- 1.309 0.586 ----- RESID 168 (D): -1.148 -0.281 ----- 0.072 -0.087 ----- RESID 169 (V): 6.258 -0.245 ----- 1.304 -1.030 ----- RESID 170 (E): -3.345 -0.070 ----- -0.393 -0.152 ----- RESID 171 (F): 2.270 0.227 ----- -1.243 1.567 ----- RESID 172 (A): 0.360 -0.059 ----- 0.171 0.733 ----- RESID 173 (Q): 0.277 -0.380 ----- 0.593 -0.610 ----- RESID 174 (N): 0.933 -0.202 ----- -0.892 -1.787 ----- RESID 175 (S): -2.236 -0.321 ----- -1.485 -0.618 ----- RESID 176 (G): -0.426 ----- ----- 0.931 ----- ----- RESID 177 (I): -3.712 -0.172 ----- 0.027 -2.235 ----- RESID 178 (Q): -0.263 -0.435 ----- 0.174 0.642 ----- RESID 179 (S): -0.410 0.203 ----- -1.872 -2.217 ----- RESID 180 (I): 9.103 0.214 ----- 0.288 -0.967 ----- RESID 181 (N): 2.127 0.784 ----- -0.214 2.815 ----- RESID 182 (F): 6.925 0.397 ----- -1.405 1.181 ----- RESID 183 (L): 9.695 -0.329 ----- 1.762 -1.309 ----- RESID 184 (E): -2.842 -0.356 ----- -2.101 0.114 ----- RESID 185 (S): 0.389 -0.158 ----- -1.442 -2.123 ----- RESID 186 (T): 0.712 -0.367 ----- 0.110 1.079 ----- RESID 187 (Y): 1.130 -0.134 ----- -0.108 -4.201 ----- RESID 188 (E): 11.024 -0.229 ----- 1.274 -1.125 ----- RESID 189 (G): ----- ----- ----- 1.431 ----- ----- RESID 190 (N): -1.879 0.313 ----- 0.422 2.061 ----- RESID 191 (H): 0.811 -0.254 ----- -1.137 -1.786 ----- RESID 192 (R): 0.559 0.172 ----- -1.371 -0.878 ----- RESID 193 (I): 5.049 -0.130 ----- 0.273 0.229 ----- RESID 194 (Q): -0.823 -0.308 ----- 0.062 -0.577 ----- RESID 195 (A): -0.092 -0.095 ----- -1.111 1.047 ----- RESID 196 (L): 3.174 -0.655 ----- 0.998 -1.157 ----- RESID 197 (A): -4.007 -0.222 ----- -0.617 0.368 ----- RESID 198 (D): -1.868 -0.149 ----- 0.089 1.649 ----- RESID 199 (I): 0.187 -0.355 ----- 1.239 -0.725 ----- RESID 200 (S): -1.722 -0.464 ----- 0.138 -1.582 ----- RESID 201 (R): -1.345 -0.066 ----- -0.574 0.025 ----- RESID 202 (I): -1.362 -0.001 ----- -0.761 0.142 ----- RESID 203 (F): 2.942 -0.146 ----- -0.256 2.220 ----- RESID 204 (E): 2.951 -0.218 ----- 1.208 -0.128 ----- RESID 205 (T): 1.948 0.512 ----- -1.928 2.374 ----- DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 194 Average Difference: -0.303 +/- 3.240 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 202 Average Difference: 0.113 +/- 0.308 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: 1.047 ppm Count: 201 Average Difference: -0.010 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 193 Average Difference: 0.171 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.850 -1.036 RESID 2 (Q): HA 4.247 4.247 4.334 -0.087 RESID 2 (Q): CA 55.830 55.830 55.552 0.278 RESID 2 (Q): CB 29.136 29.136 29.799 -0.663 RESID 3 (K): N 122.403 122.403 120.938 1.465 RESID 3 (K): HA 4.184 4.184 4.018 0.166 RESID 3 (K): CA 56.803 56.803 57.267 -0.464 RESID 3 (K): CB 32.088 32.088 31.064 1.024 RESID 4 (T): N 122.564 122.564 119.932 2.632 RESID 4 (T): HA 5.060 5.060 5.059 0.001 RESID 4 (T): CA 62.390 62.390 61.515 0.875 RESID 4 (T): CB 70.750 70.750 71.520 -0.770 RESID 5 (A): N 127.062 127.062 127.362 -0.300 RESID 5 (A): HA 5.577 5.577 5.332 0.245 RESID 5 (A): CA 50.324 50.324 49.851 0.473 RESID 5 (A): CB 24.441 24.441 22.420 2.021 RESID 6 (F): N 121.363 121.363 118.507 2.856 RESID 6 (F): HA 5.576 5.576 5.765 -0.189 RESID 6 (F): CA 51.706 51.706 56.090 -4.384 RESID 6 (F): CB 41.224 41.224 44.368 -3.144 RESID 7 (I): N 123.065 123.065 119.005 4.060 RESID 7 (I): HA 4.560 4.560 4.886 -0.326 RESID 7 (I): CA 59.953 59.953 61.161 -1.208 RESID 7 (I): CB 39.488 39.488 41.885 -2.397 RESID 8 (W): N 127.163 127.163 125.724 1.439 RESID 8 (W): HA 4.349 4.349 5.467 -1.118 RESID 8 (W): CA 58.419 58.419 56.328 2.091 RESID 8 (W): CB 30.679 30.679 33.320 -2.641 RESID 9 (D): N 119.770 119.770 117.720 2.050 RESID 9 (D): HA 5.008 5.008 5.014 -0.006 RESID 9 (D): CA 52.650 52.650 52.450 0.200 RESID 9 (D): CB 42.458 42.458 44.693 -2.235 RESID 10 (L): CB 44.069 44.069 43.594 0.475 RESID 11 (D): HA 4.170 4.170 4.701 -0.531 RESID 11 (D): CA 57.210 57.210 56.353 0.857 RESID 11 (D): CB 40.580 40.580 41.969 -1.389 RESID 12 (G): N 113.460 113.460 104.121 9.339 RESID 12 (G): CA 45.817 45.817 45.108 0.709 RESID 13 (T): N 114.900 114.900 113.499 1.401 RESID 13 (T): HA 4.280 4.280 4.548 -0.268 RESID 13 (T): CA 64.702 64.702 62.584 2.118 RESID 13 (T): CB 68.325 68.325 70.401 -2.076 RESID 14 (L): N 115.127 115.127 120.380 -5.253 RESID 14 (L): HA 4.319 4.319 4.590 -0.271 RESID 14 (L): CA 55.551 55.551 54.328 1.222 RESID 14 (L): CB 45.022 45.022 43.794 1.228 RESID 15 (L): N 114.497 114.497 118.127 -3.630 RESID 15 (L): HA 4.555 4.555 4.529 0.026 RESID 15 (L): CA 52.747 52.747 54.394 -1.647 RESID 15 (L): CB 43.387 43.387 44.764 -1.377 RESID 16 (D): N 124.003 124.003 124.691 -0.688 RESID 16 (D): HA 4.981 4.981 4.599 0.382 RESID 16 (D): CA 52.322 52.322 53.870 -1.548 RESID 16 (D): CB 39.475 39.475 39.542 -0.067 RESID 17 (S): N 114.347 114.347 115.359 -1.012 RESID 17 (S): HA 4.745 4.745 4.629 0.116 RESID 17 (S): CA 57.390 57.390 57.086 0.304 RESID 17 (S): CB 63.756 63.756 62.697 1.059 RESID 18 (Y): N 122.052 122.052 120.960 1.092 RESID 18 (Y): HA 4.213 4.213 4.119 0.094 RESID 18 (Y): CA 63.037 63.037 60.693 2.344 RESID 18 (Y): CB 36.913 36.913 37.785 -0.872 RESID 19 (E): N 118.110 118.110 118.712 -0.602 RESID 19 (E): HA 4.022 4.022 3.908 0.114 RESID 19 (E): CA 59.617 59.617 60.108 -0.491 RESID 19 (E): CB 28.225 28.225 28.404 -0.179 RESID 20 (A): N 123.891 123.891 121.989 1.902 RESID 20 (A): HA 3.855 3.855 4.128 -0.273 RESID 20 (A): CA 55.197 55.197 54.776 0.421 RESID 20 (A): CB 18.324 18.324 18.507 -0.183 RESID 21 (I): N 119.273 119.273 119.286 -0.013 RESID 21 (I): HA 3.585 3.585 3.609 -0.024 RESID 21 (I): CA 64.297 64.297 65.279 -0.982 RESID 21 (I): CB 38.337 38.337 37.937 0.400 RESID 22 (L): N 121.307 121.307 119.914 1.393 RESID 22 (L): HA 3.875 3.875 3.908 -0.033 RESID 22 (L): CA 58.470 58.470 57.911 0.559 RESID 22 (L): CB 39.871 39.871 41.308 -1.437 RESID 23 (S): N 116.237 116.237 114.429 1.808 RESID 23 (S): HA 4.085 4.085 4.214 -0.129 RESID 23 (S): CA 62.551 62.551 61.553 0.998 RESID 23 (S): CB 62.334 62.334 62.777 -0.443 RESID 24 (G): N 109.813 109.813 110.353 -0.540 RESID 24 (G): CA 46.744 46.744 46.741 0.003 RESID 25 (I): N 125.721 125.721 122.996 2.725 RESID 25 (I): HA 3.208 3.208 3.610 -0.402 RESID 25 (I): CA 65.163 65.163 64.452 0.711 RESID 25 (I): CB 36.781 36.781 37.347 -0.566 RESID 26 (E): N 122.409 122.409 119.718 2.691 RESID 26 (E): HA 2.424 2.424 2.613 -0.189 RESID 26 (E): CA 59.967 59.967 59.901 0.065 RESID 26 (E): CB 28.857 28.857 28.588 0.269 RESID 27 (E): N 118.448 118.448 117.607 0.841 RESID 27 (E): HA 3.916 3.916 4.082 -0.166 RESID 27 (E): CA 59.390 59.390 59.153 0.237 RESID 27 (E): CB 29.837 29.837 29.336 0.501 RESID 28 (T): N 117.810 117.810 117.179 0.631 RESID 28 (T): HA 3.778 3.778 4.137 -0.359 RESID 28 (T): CA 67.418 67.418 66.793 0.625 RESID 28 (T): CB 68.057 68.057 68.952 -0.895 RESID 29 (F): N 121.353 121.353 121.501 -0.148 RESID 29 (F): HA 4.223 4.223 4.271 -0.048 RESID 29 (F): CA 59.329 59.329 60.191 -0.863 RESID 29 (F): CB 34.988 34.988 38.095 -3.107 RESID 30 (A): N 121.612 121.612 120.571 1.041 RESID 30 (A): HA 4.190 4.190 4.113 0.077 RESID 30 (A): CA 55.066 55.066 54.927 0.139 RESID 30 (A): CB 17.523 17.523 18.201 -0.678 RESID 31 (Q): N 117.110 117.110 118.217 -1.107 RESID 31 (Q): HA 3.850 3.850 4.069 -0.219 RESID 31 (Q): CA 58.169 58.169 57.895 0.274 RESID 31 (Q): CB 27.732 27.732 28.949 -1.217 RESID 32 (F): N 114.473 114.473 116.316 -1.843 RESID 32 (F): HA 4.551 4.551 4.684 -0.133 RESID 32 (F): CA 57.540 57.540 57.359 0.181 RESID 32 (F): CB 40.387 40.387 39.449 0.938 RESID 33 (S): N 113.652 113.652 114.137 -0.485 RESID 33 (S): HA 3.925 3.925 4.120 -0.195 RESID 33 (S): CA 58.846 58.846 59.609 -0.763 RESID 33 (S): CB 61.052 61.052 62.264 -1.212 RESID 34 (I): N 122.257 122.257 122.836 -0.579 RESID 34 (I): HA 3.970 3.970 4.304 -0.334 RESID 34 (I): CA 58.227 58.227 59.328 -1.101 RESID 34 (I): CB 39.020 39.020 38.187 0.834 RESID 35 (P): HA 4.158 4.158 4.445 -0.287 RESID 35 (P): CA 63.986 63.986 62.875 1.111 RESID 35 (P): CB 31.901 31.901 31.552 0.349 RESID 36 (Y): N 125.280 125.280 125.659 -0.379 RESID 36 (Y): HA 4.652 4.652 4.585 0.067 RESID 36 (Y): CA 57.238 57.238 58.939 -1.701 RESID 36 (Y): CB 41.453 41.453 39.757 1.696 RESID 37 (D): N 130.120 130.120 126.456 3.664 RESID 37 (D): HA 4.441 4.441 4.611 -0.170 RESID 37 (D): CA 51.992 51.992 53.321 -1.329 RESID 37 (D): CB 42.016 42.016 42.739 -0.723 RESID 38 (K): N 125.978 125.978 126.331 -0.353 RESID 38 (K): HA 3.144 3.144 3.575 -0.431 RESID 38 (K): CA 60.355 60.355 59.128 1.227 RESID 38 (K): CB 33.554 33.554 32.641 0.913 RESID 39 (E): N 114.411 114.411 118.897 -4.486 RESID 39 (E): HA 3.944 3.944 3.883 0.061 RESID 39 (E): CA 58.622 58.622 59.381 -0.759 RESID 39 (E): CB 28.674 28.674 29.273 -0.599 RESID 40 (K): N 120.252 120.252 117.625 2.627 RESID 40 (K): HA 4.037 4.037 4.112 -0.075 RESID 40 (K): CA 58.647 58.647 58.791 -0.144 RESID 40 (K): CB 32.272 32.272 32.327 -0.055 RESID 41 (V): N 122.149 122.149 120.279 1.870 RESID 41 (V): HA 3.477 3.477 3.690 -0.213 RESID 41 (V): CA 67.209 67.209 66.617 0.592 RESID 41 (V): CB 30.955 30.955 31.477 -0.522 RESID 42 (R): N 120.182 120.182 120.065 0.117 RESID 42 (R): HA 3.528 3.528 4.069 -0.541 RESID 42 (R): CA 60.002 60.002 58.989 1.013 RESID 42 (R): CB 29.920 29.920 29.572 0.348 RESID 43 (E): N 115.453 115.453 120.193 -4.740 RESID 43 (E): HA 3.850 3.850 3.984 -0.134 RESID 43 (E): CA 59.047 59.047 58.659 0.388 RESID 43 (E): CB 29.688 29.688 29.869 -0.181 RESID 44 (F): N 119.694 119.694 120.976 -1.282 RESID 44 (F): HA 4.131 4.131 4.314 -0.183 RESID 44 (F): CA 62.113 62.113 61.629 0.484 RESID 44 (F): CB 39.815 39.815 39.389 0.426 RESID 45 (I): N 113.389 113.389 115.655 -2.266 RESID 45 (I): HA 3.892 3.892 4.316 -0.424 RESID 45 (I): CA 64.764 64.764 64.173 0.591 RESID 45 (I): CB 37.783 37.783 37.268 0.515 RESID 46 (F): N 119.349 119.349 119.399 -0.050 RESID 46 (F): HA 4.249 4.249 4.497 -0.248 RESID 46 (F): CA 59.203 59.203 59.656 -0.453 RESID 46 (F): CB 38.529 38.529 39.625 -1.096 RESID 47 (K): N 119.458 119.458 117.667 1.791 RESID 47 (K): HA 3.793 3.793 3.813 -0.020 RESID 47 (K): CA 58.171 58.171 58.589 -0.418 RESID 47 (K): CB 33.615 33.615 33.017 0.598 RESID 48 (Y): N 119.211 119.211 115.743 3.468 RESID 48 (Y): HA 4.640 4.640 4.666 -0.026 RESID 48 (Y): CA 56.263 56.263 55.984 0.279 RESID 48 (Y): CB 36.947 36.947 40.788 -3.841 RESID 49 (S): N 110.613 110.613 114.932 -4.319 RESID 49 (S): HA 4.790 4.790 4.640 0.150 RESID 49 (S): CA 57.955 57.955 57.680 0.275 RESID 49 (S): CB 65.271 65.271 64.144 1.127 RESID 50 (V): HA 3.689 3.689 3.667 0.022 RESID 50 (V): CA 66.710 66.710 67.492 -0.782 RESID 50 (V): CB 31.236 31.236 31.728 -0.492 RESID 51 (Q): N 120.020 120.020 119.792 0.228 RESID 51 (Q): HA 3.907 3.907 4.070 -0.163 RESID 51 (Q): CA 59.509 59.509 59.683 -0.174 RESID 51 (Q): CB 27.360 27.360 28.327 -0.967 RESID 52 (D): N 116.384 116.384 119.295 -2.911 RESID 52 (D): HA 4.307 4.307 4.392 -0.085 RESID 52 (D): CA 57.493 57.493 57.793 -0.300 RESID 52 (D): CB 40.877 40.877 40.215 0.662 RESID 53 (L): N 121.833 121.833 120.548 1.285 RESID 53 (L): HA 3.636 3.636 3.322 0.314 RESID 53 (L): CA 57.677 57.677 57.978 -0.301 RESID 53 (L): CB 40.864 40.864 41.409 -0.545 RESID 54 (L): N 117.282 117.282 118.811 -1.529 RESID 54 (L): HA 3.877 3.877 3.822 0.055 RESID 54 (L): CA 57.851 57.851 57.992 -0.140 RESID 54 (L): CB 40.004 40.004 41.406 -1.402 RESID 55 (V): N 118.307 118.307 119.603 -1.296 RESID 55 (V): HA 3.436 3.436 3.450 -0.014 RESID 55 (V): CA 66.618 66.618 66.615 0.003 RESID 55 (V): CB 31.999 31.999 31.250 0.749 RESID 56 (R): N 119.881 119.881 119.447 0.434 RESID 56 (R): HA 3.982 3.982 3.960 0.022 RESID 56 (R): CA 58.609 58.609 58.509 0.100 RESID 56 (R): CB 29.933 29.933 29.157 0.776 RESID 57 (V): N 115.815 115.815 119.321 -3.506 RESID 57 (V): HA 3.730 3.730 3.659 0.071 RESID 57 (V): CA 64.976 64.976 65.094 -0.118 RESID 57 (V): CB 31.216 31.216 31.604 -0.388 RESID 58 (A): N 122.132 122.132 121.344 0.788 RESID 58 (A): HA 3.640 3.640 3.843 -0.203 RESID 58 (A): CA 55.345 55.345 55.184 0.161 RESID 58 (A): CB 17.556 17.556 18.125 -0.569 RESID 59 (E): N 117.496 117.496 116.999 0.497 RESID 59 (E): HA 4.004 4.004 4.053 -0.049 RESID 59 (E): CA 58.871 58.871 58.457 0.414 RESID 59 (E): CB 29.244 29.244 29.498 -0.255 RESID 60 (D): N 118.807 118.807 116.199 2.608 RESID 60 (D): HA 4.298 4.298 4.553 -0.255 RESID 60 (D): CA 56.881 56.881 54.856 2.025 RESID 60 (D): CB 41.121 41.121 41.254 -0.133 RESID 61 (R): N 114.261 114.261 117.931 -3.670 RESID 61 (R): HA 4.312 4.312 4.550 -0.238 RESID 61 (R): CA 54.130 54.130 54.218 -0.088 RESID 61 (R): CB 29.993 29.993 31.161 -1.168 RESID 62 (N): N 117.542 117.542 117.805 -0.263 RESID 62 (N): HA 4.329 4.329 4.716 -0.388 RESID 62 (N): CA 54.228 54.228 53.539 0.689 RESID 62 (N): CB 36.795 36.795 38.560 -1.765 RESID 63 (L): N 117.915 117.915 119.691 -1.776 RESID 63 (L): HA 4.536 4.536 4.535 0.001 RESID 63 (L): CA 52.588 52.588 53.858 -1.270 RESID 63 (L): CB 45.196 45.196 43.548 1.648 RESID 64 (D): N 120.276 120.276 117.639 2.637 RESID 64 (D): HA 4.585 4.585 4.774 -0.189 RESID 64 (D): CA 52.711 52.711 53.044 -0.333 RESID 64 (D): CB 41.699 41.699 43.624 -1.925 RESID 65 (V): N 128.221 128.221 125.916 2.305 RESID 65 (V): HA 3.408 3.408 3.542 -0.134 RESID 65 (V): CA 65.238 65.238 65.470 -0.232 RESID 65 (V): CB 31.564 31.564 32.225 -0.661 RESID 66 (E): N 120.317 120.317 118.493 1.824 RESID 66 (E): HA 4.119 4.119 3.983 0.136 RESID 66 (E): CA 58.740 58.740 59.652 -0.912 RESID 66 (E): CB 28.611 28.611 29.316 -0.705 RESID 67 (V): N 120.128 120.128 119.342 0.786 RESID 67 (V): HA 3.704 3.704 3.783 -0.079 RESID 67 (V): CA 65.671 65.671 65.941 -0.270 RESID 67 (V): CB 31.416 31.416 31.728 -0.312 RESID 68 (L): N 118.223 118.223 119.518 -1.295 RESID 68 (L): HA 3.720 3.720 3.901 -0.181 RESID 68 (L): CA 58.337 58.337 56.396 1.941 RESID 68 (L): CB 41.701 41.701 39.750 1.951 RESID 69 (N): N 115.822 115.822 118.547 -2.725 RESID 69 (N): HA 4.258 4.258 4.327 -0.069 RESID 69 (N): CA 55.971 55.971 56.508 -0.536 RESID 69 (N): CB 38.425 38.425 37.814 0.611 RESID 70 (Q): N 121.411 121.411 119.570 1.841 RESID 70 (Q): HA 4.012 4.012 4.072 -0.060 RESID 70 (Q): CA 58.849 58.849 58.835 0.014 RESID 70 (Q): CB 28.149 28.149 28.697 -0.548 RESID 71 (V): N 120.434 120.434 119.348 1.086 RESID 71 (V): HA 3.613 3.613 3.657 -0.044 RESID 71 (V): CA 66.367 66.367 66.590 -0.223 RESID 71 (V): CB 31.585 31.585 31.762 -0.177 RESID 72 (R): N 122.174 122.174 119.433 2.741 RESID 72 (R): HA 3.834 3.834 4.029 -0.195 RESID 72 (R): CA 59.718 59.718 59.164 0.554 RESID 72 (R): CB 30.068 30.068 30.228 -0.160 RESID 73 (A): N 120.614 120.614 121.289 -0.675 RESID 73 (A): HA 3.953 3.953 4.161 -0.208 RESID 73 (A): CA 54.381 54.381 54.365 0.016 RESID 73 (A): CB 18.135 18.135 18.838 -0.703 RESID 74 (Q): N 114.424 114.424 116.594 -2.170 RESID 74 (Q): HA 4.275 4.275 4.269 0.006 RESID 74 (Q): CA 54.842 54.842 55.128 -0.286 RESID 74 (Q): CB 28.863 28.863 27.381 1.482 RESID 75 (S): N 113.737 113.737 115.932 -2.195 RESID 75 (S): HA 4.222 4.222 4.555 -0.333 RESID 75 (S): CA 58.931 58.931 57.551 1.380 RESID 75 (S): CB 63.641 63.641 64.504 -0.864 RESID 76 (L): N 132.236 132.236 125.326 6.910 RESID 76 (L): HA 4.049 4.049 4.236 -0.187 RESID 76 (L): CA 56.992 56.992 56.935 0.057 RESID 76 (L): CB 41.652 41.652 41.912 -0.260 RESID 77 (A): N 122.734 122.734 123.042 -0.308 RESID 77 (A): HA 3.905 3.905 3.962 -0.057 RESID 77 (A): CA 54.677 54.677 54.822 -0.145 RESID 77 (A): CB 18.300 18.300 18.140 0.160 RESID 78 (E): N 116.091 116.091 114.542 1.549 RESID 78 (E): HA 3.849 3.849 4.089 -0.240 RESID 78 (E): CA 58.714 58.714 57.987 0.727 RESID 78 (E): CB 29.120 29.120 28.646 0.474 RESID 79 (K): N 119.239 119.239 116.428 2.811 RESID 79 (K): HA 3.940 3.940 4.544 -0.604 RESID 79 (K): CA 58.657 58.657 56.268 2.389 RESID 79 (K): CB 32.541 32.541 33.606 -1.065 RESID 80 (N): N 114.534 114.534 117.237 -2.703 RESID 80 (N): HA 4.577 4.577 4.702 -0.125 RESID 80 (N): CA 52.937 52.937 54.187 -1.250 RESID 80 (N): CB 38.585 38.585 39.016 -0.431 RESID 81 (A): N 123.795 123.795 121.978 1.817 RESID 81 (A): HA 4.126 4.126 4.657 -0.531 RESID 81 (A): CA 52.384 52.384 51.297 1.087 RESID 81 (A): CB 19.065 19.065 20.920 -1.855 RESID 82 (Q): N 120.773 120.773 118.051 2.722 RESID 82 (Q): HA 4.246 4.246 4.576 -0.330 RESID 82 (Q): CA 55.792 55.792 55.005 0.787 RESID 82 (Q): CB 28.931 28.931 30.330 -1.399 RESID 83 (V): N 124.751 124.751 119.153 5.598 RESID 83 (V): HA 4.179 4.179 4.501 -0.322 RESID 83 (V): CA 61.998 61.998 61.278 0.720 RESID 83 (V): CB 33.163 33.163 34.242 -1.079 RESID 84 (V): N 117.432 117.432 121.358 -3.926 RESID 84 (V): HA 4.637 4.637 4.355 0.282 RESID 84 (V): CA 58.712 58.712 61.025 -2.313 RESID 84 (V): CB 35.158 35.158 33.524 1.634 RESID 85 (L): N 119.969 119.969 120.885 -0.916 RESID 85 (L): HA 4.584 4.584 4.790 -0.206 RESID 85 (L): CA 54.538 54.538 54.223 0.315 RESID 85 (L): CB 42.554 42.554 41.569 0.985 RESID 86 (M): N 120.935 120.935 119.479 1.456 RESID 86 (M): HA 4.493 4.493 4.206 0.287 RESID 86 (M): CA 53.201 53.201 55.037 -1.836 RESID 86 (M): CB 31.619 31.619 32.836 -1.217 RESID 87 (P): HA 4.343 4.343 4.251 0.092 RESID 87 (P): CA 64.058 64.058 63.863 0.195 RESID 87 (P): CB 31.414 31.414 30.534 0.880 RESID 88 (G): N 113.384 113.384 113.022 0.362 RESID 88 (G): CA 45.567 45.567 45.611 -0.044 RESID 89 (A): N 123.112 123.112 125.426 -2.314 RESID 89 (A): HA 3.863 3.863 4.100 -0.237 RESID 89 (A): CA 55.435 55.435 53.819 1.616 RESID 89 (A): CB 20.206 20.206 18.664 1.542 RESID 90 (R): N 116.517 116.517 118.485 -1.968 RESID 90 (R): HA 3.524 3.524 3.705 -0.181 RESID 90 (R): CA 60.278 60.278 58.653 1.625 RESID 90 (R): CB 29.361 29.361 29.577 -0.216 RESID 91 (E): N 117.674 117.674 119.738 -2.064 RESID 91 (E): HA 3.904 3.904 3.954 -0.050 RESID 91 (E): CA 60.710 60.710 59.533 1.177 RESID 91 (E): CB 28.357 28.357 29.340 -0.983 RESID 92 (V): N 121.435 121.435 119.306 2.129 RESID 92 (V): HA 4.231 4.231 3.818 0.413 RESID 92 (V): CA 65.955 65.955 65.956 -0.001 RESID 92 (V): CB 31.110 31.110 31.986 -0.876 RESID 93 (L): N 122.574 122.574 119.591 2.983 RESID 93 (L): HA 3.958 3.958 4.186 -0.228 RESID 93 (L): CA 58.084 58.084 57.414 0.670 RESID 93 (L): CB 40.955 40.955 40.499 0.456 RESID 94 (A): N 118.710 118.710 122.005 -3.295 RESID 94 (A): HA 3.922 3.922 4.372 -0.450 RESID 94 (A): CA 54.930 54.930 54.666 0.265 RESID 94 (A): CB 18.285 18.285 18.332 -0.048 RESID 95 (W): N 121.304 121.304 121.538 -0.234 RESID 95 (W): HA 4.073 4.073 4.133 -0.060 RESID 95 (W): CA 61.147 61.147 61.949 -0.802 RESID 95 (W): CB 27.769 27.769 29.246 -1.477 RESID 96 (A): N 125.853 125.853 119.875 5.978 RESID 96 (A): HA 2.621 2.621 2.859 -0.238 RESID 96 (A): CA 54.953 54.953 54.467 0.486 RESID 96 (A): CB 17.740 17.740 17.515 0.225 RESID 97 (D): N 118.094 118.094 119.503 -1.409 RESID 97 (D): HA 4.162 4.162 4.201 -0.039 RESID 97 (D): CA 57.550 57.550 57.197 0.353 RESID 97 (D): CB 43.189 43.189 40.855 2.334 RESID 98 (E): N 120.130 120.130 119.636 0.494 RESID 98 (E): HA 3.828 3.828 3.988 -0.160 RESID 98 (E): CA 58.620 58.620 58.825 -0.205 RESID 98 (E): CB 29.005 29.005 29.470 -0.465 RESID 99 (S): N 112.957 112.957 111.831 1.126 RESID 99 (S): HA 4.021 4.021 4.203 -0.182 RESID 99 (S): CA 58.908 58.908 58.544 0.364 RESID 99 (S): CB 62.867 62.867 63.158 -0.291 RESID 100 (G): N 108.185 108.185 108.092 0.093 RESID 100 (G): CA 45.374 45.374 45.237 0.137 RESID 101 (I): N 123.259 123.259 122.568 0.691 RESID 101 (I): HA 3.415 3.415 3.876 -0.461 RESID 101 (I): CA 61.293 61.293 61.319 -0.026 RESID 101 (I): CB 37.746 37.746 36.587 1.159 RESID 102 (Q): N 128.828 128.828 126.394 2.434 RESID 102 (Q): HA 3.988 3.988 4.050 -0.062 RESID 102 (Q): CA 56.172 56.172 55.722 0.450 RESID 102 (Q): CB 30.265 30.265 27.923 2.342 RESID 103 (Q): N 121.585 121.585 124.488 -2.903 RESID 103 (Q): HA 5.871 5.871 4.796 1.075 RESID 103 (Q): CA 55.881 55.881 55.521 0.360 RESID 103 (Q): CB 33.253 33.253 31.668 1.585 RESID 104 (F): N 120.327 120.327 116.193 4.134 RESID 104 (F): HA 5.377 5.377 5.980 -0.603 RESID 104 (F): CA 55.957 55.957 56.385 -0.428 RESID 104 (F): CB 44.324 44.324 44.228 0.096 RESID 105 (I): N 120.427 120.427 117.476 2.951 RESID 105 (I): HA 5.277 5.277 5.026 0.251 RESID 105 (I): CA 59.076 59.076 60.772 -1.696 RESID 105 (I): CB 43.036 43.036 42.763 0.273 RESID 106 (Y): N 123.027 123.027 127.783 -4.756 RESID 106 (Y): HA 5.706 5.706 4.824 0.882 RESID 106 (Y): CA 56.801 56.801 57.265 -0.464 RESID 106 (Y): CB 38.800 38.800 41.397 -2.597 RESID 107 (T): N 124.164 124.164 119.155 5.009 RESID 107 (T): HA 4.737 4.737 4.394 0.343 RESID 107 (T): CA 57.450 57.450 60.065 -2.615 RESID 107 (T): CB 70.580 70.580 70.036 0.544 RESID 108 (H): CB 29.242 29.242 29.572 -0.330 RESID 109 (K): N 125.156 125.156 120.569 4.587 RESID 109 (K): HA 4.124 4.124 4.442 -0.318 RESID 109 (K): CA 57.887 57.887 56.235 1.652 RESID 109 (K): CB 33.884 33.884 33.381 0.503 RESID 110 (G): N 107.585 107.585 108.786 -1.201 RESID 110 (G): CA 44.252 44.252 44.373 -0.121 RESID 111 (N): N 116.521 116.521 118.293 -1.772 RESID 111 (N): HA 4.577 4.577 4.604 -0.027 RESID 111 (N): CA 55.173 55.173 55.332 -0.159 RESID 111 (N): CB 37.272 37.272 38.225 -0.953 RESID 112 (N): N 119.869 119.869 118.925 0.944 RESID 112 (N): HA 4.578 4.578 4.473 0.105 RESID 112 (N): CA 55.348 55.348 55.797 -0.449 RESID 112 (N): CB 35.821 35.821 38.219 -2.398 RESID 113 (A): N 120.951 120.951 122.710 -1.759 RESID 113 (A): HA 3.547 3.547 3.942 -0.395 RESID 113 (A): CA 55.663 55.663 55.124 0.539 RESID 113 (A): CB 18.456 18.456 17.872 0.584 RESID 114 (F): N 112.128 112.128 116.527 -4.399 RESID 114 (F): HA 3.822 3.822 4.177 -0.355 RESID 114 (F): CA 62.380 62.380 61.680 0.700 RESID 114 (F): CB 38.583 38.583 38.230 0.353 RESID 115 (T): N 114.082 114.082 116.971 -2.889 RESID 115 (T): HA 3.789 3.789 4.012 -0.223 RESID 115 (T): CA 65.689 65.689 67.344 -1.655 RESID 115 (T): CB 68.577 68.577 68.519 0.058 RESID 116 (I): N 121.065 121.065 122.222 -1.157 RESID 116 (I): HA 3.758 3.758 3.560 0.198 RESID 116 (I): CA 64.654 64.654 65.806 -1.152 RESID 116 (I): CB 38.977 38.977 37.582 1.395 RESID 117 (L): N 116.126 116.126 119.632 -3.506 RESID 117 (L): HA 3.735 3.735 4.057 -0.322 RESID 117 (L): CA 57.642 57.642 57.650 -0.008 RESID 117 (L): CB 41.196 41.196 40.336 0.860 RESID 118 (K): N 119.753 119.753 119.578 0.175 RESID 118 (K): HA 4.260 4.260 3.988 0.272 RESID 118 (K): CA 59.008 59.008 59.890 -0.882 RESID 118 (K): CB 32.072 32.072 32.175 -0.103 RESID 119 (D): N 123.294 123.294 119.338 3.956 RESID 119 (D): HA 4.318 4.318 4.465 -0.147 RESID 119 (D): CA 57.456 57.456 56.557 0.899 RESID 119 (D): CB 39.937 39.937 40.946 -1.009 RESID 120 (L): N 116.265 116.265 118.043 -1.778 RESID 120 (L): HA 4.339 4.339 4.111 0.228 RESID 120 (L): CA 54.787 54.787 56.869 -2.082 RESID 120 (L): CB 42.807 42.807 42.772 0.035 RESID 121 (G): N 107.679 107.679 103.017 4.662 RESID 121 (G): CA 46.536 46.536 44.717 1.819 RESID 122 (V): N 106.458 106.458 118.806 -12.348 RESID 122 (V): HA 4.736 4.736 4.390 0.346 RESID 122 (V): CA 59.678 59.678 61.744 -2.066 RESID 122 (V): CB 33.131 33.131 32.392 0.739 RESID 123 (E): N 123.570 123.570 121.327 2.243 RESID 123 (E): HA 3.903 3.903 4.466 -0.563 RESID 123 (E): CA 59.787 59.787 57.946 1.841 RESID 123 (E): CB 28.359 28.359 29.662 -1.303 RESID 124 (S): N 111.925 111.925 116.027 -4.102 RESID 124 (S): HA 4.054 4.054 4.206 -0.152 RESID 124 (S): CA 59.945 59.945 60.920 -0.975 RESID 124 (S): CB 62.342 62.342 62.719 -0.378 RESID 125 (Y): N 116.799 116.799 116.560 0.239 RESID 125 (Y): HA 3.901 3.901 4.025 -0.124 RESID 125 (Y): CA 59.927 59.927 60.225 -0.298 RESID 125 (Y): CB 37.344 37.344 37.896 -0.552 RESID 126 (F): N 114.900 114.900 114.813 0.087 RESID 126 (F): HA 4.437 4.437 5.058 -0.621 RESID 126 (F): CA 56.868 56.868 56.058 0.810 RESID 126 (F): CB 40.104 40.104 39.014 1.090 RESID 127 (T): N 123.007 123.007 118.831 4.176 RESID 127 (T): HA 3.890 3.890 4.117 -0.227 RESID 127 (T): CA 66.202 66.202 65.826 0.376 RESID 127 (T): CB 69.043 69.043 69.484 -0.441 RESID 128 (E): N 116.250 116.250 118.320 -2.070 RESID 128 (E): HA 4.632 4.632 4.818 -0.186 RESID 128 (E): CA 57.061 57.061 56.505 0.556 RESID 128 (E): CB 32.666 32.666 33.535 -0.869 RESID 129 (I): N 127.170 127.170 122.655 4.515 RESID 129 (I): HA 4.182 4.182 4.969 -0.787 RESID 129 (I): CA 61.410 61.410 60.630 0.780 RESID 129 (I): CB 39.038 39.038 41.737 -2.699 RESID 130 (L): N 128.197 128.197 125.775 2.422 RESID 130 (L): HA 5.085 5.085 5.078 0.007 RESID 130 (L): CA 53.385 53.385 52.981 0.404 RESID 130 (L): CB 44.029 44.029 43.799 0.230 RESID 131 (T): N 113.134 113.134 108.302 4.832 RESID 131 (T): HA 5.450 5.450 4.533 0.917 RESID 131 (T): CA 59.538 59.538 60.941 -1.403 RESID 131 (T): CB 71.719 71.719 70.158 1.561 RESID 132 (S): N 117.025 117.025 117.100 -0.075 RESID 132 (S): HA 4.563 4.563 4.099 0.464 RESID 132 (S): CA 60.584 60.584 61.694 -1.110 RESID 132 (S): CB 62.613 62.613 63.167 -0.554 RESID 133 (Q): N 119.901 119.901 117.201 2.700 RESID 133 (Q): HA 4.420 4.420 4.338 0.082 RESID 133 (Q): CA 55.509 55.509 56.464 -0.955 RESID 133 (Q): CB 29.113 29.113 27.906 1.207 RESID 134 (S): N 115.961 115.961 115.973 -0.012 RESID 134 (S): HA 4.290 4.290 4.042 0.248 RESID 134 (S): CA 60.999 60.999 59.962 1.037 RESID 134 (S): CB 63.306 63.306 63.310 -0.005 RESID 135 (G): N 106.469 106.469 107.495 -1.026 RESID 135 (G): CA 45.304 45.304 44.304 1.000 RESID 136 (F): N 119.126 119.126 121.044 -1.918 RESID 136 (F): HA 4.720 4.720 4.587 0.133 RESID 136 (F): CA 56.865 56.865 56.672 0.193 RESID 136 (F): CB 40.494 40.494 39.317 1.177 RESID 137 (V): N 123.508 123.508 117.120 6.388 RESID 137 (V): HA 3.781 3.781 4.188 -0.407 RESID 137 (V): CA 63.511 63.511 62.703 0.808 RESID 137 (V): CB 31.403 31.403 32.276 -0.873 RESID 138 (R): N 125.266 125.266 119.349 5.917 RESID 138 (R): HA 4.088 4.088 4.896 -0.808 RESID 138 (R): CA 56.883 56.883 54.461 2.422 RESID 138 (R): CB 31.299 31.299 32.050 -0.751 RESID 140 (P): HA 4.171 4.171 4.590 -0.419 RESID 140 (P): CA 63.902 63.902 62.665 1.237 RESID 140 (P): CB 32.508 32.508 32.961 -0.453 RESID 141 (S): N 122.628 122.628 118.409 4.219 RESID 141 (S): HA 4.647 4.647 4.805 -0.158 RESID 141 (S): CA 57.046 57.046 56.022 1.024 RESID 141 (S): CB 63.590 63.590 63.563 0.027 RESID 142 (P): HA 4.530 4.530 4.334 0.196 RESID 142 (P): CA 63.582 63.582 64.691 -1.109 RESID 142 (P): CB 33.353 33.353 32.010 1.343 RESID 143 (E): N 122.858 122.858 119.143 3.715 RESID 143 (E): HA 3.756 3.756 3.794 -0.038 RESID 143 (E): CA 61.767 61.767 59.270 2.497 RESID 143 (E): CB 30.363 30.363 28.366 1.997 RESID 144 (A): N 119.464 119.464 120.146 -0.682 RESID 144 (A): HA 2.565 2.565 3.625 -1.060 RESID 144 (A): CA 54.814 54.814 54.207 0.607 RESID 144 (A): CB 18.091 18.091 17.375 0.716 RESID 145 (A): N 115.442 115.442 121.661 -6.219 RESID 145 (A): HA 3.714 3.714 3.902 -0.188 RESID 145 (A): CA 55.010 55.010 54.641 0.369 RESID 145 (A): CB 17.786 17.786 18.375 -0.589 RESID 146 (T): N 114.397 114.397 115.314 -0.917 RESID 146 (T): HA 3.557 3.557 3.875 -0.318 RESID 146 (T): CA 66.495 66.495 66.524 -0.029 RESID 146 (T): CB 68.300 68.300 68.728 -0.428 RESID 147 (Y): N 119.928 119.928 121.819 -1.891 RESID 147 (Y): HA 4.234 4.234 3.986 0.248 RESID 147 (Y): CA 60.170 60.170 61.319 -1.149 RESID 147 (Y): CB 37.540 37.540 37.798 -0.258 RESID 148 (L): N 120.501 120.501 117.552 2.949 RESID 148 (L): HA 3.527 3.527 3.422 0.105 RESID 148 (L): CA 57.700 57.700 56.986 0.714 RESID 148 (L): CB 42.129 42.129 41.227 0.902 RESID 149 (L): N 117.961 117.961 119.852 -1.891 RESID 149 (L): HA 3.523 3.523 3.911 -0.388 RESID 149 (L): CA 58.605 58.605 58.040 0.565 RESID 149 (L): CB 41.636 41.636 41.516 0.121 RESID 150 (D): N 115.806 115.806 117.209 -1.403 RESID 150 (D): HA 4.273 4.273 4.536 -0.263 RESID 150 (D): CA 56.308 56.308 56.197 0.111 RESID 150 (D): CB 41.280 41.280 40.555 0.725 RESID 151 (K): N 120.627 120.627 117.916 2.711 RESID 151 (K): HA 3.548 3.548 4.288 -0.740 RESID 151 (K): CA 59.473 59.473 56.898 2.575 RESID 151 (K): CB 32.847 32.847 33.197 -0.350 RESID 152 (Y): N 111.882 111.882 119.251 -7.369 RESID 152 (Y): HA 4.338 4.338 4.791 -0.453 RESID 152 (Y): CA 58.205 58.205 56.309 1.896 RESID 152 (Y): CB 37.017 37.017 39.704 -2.687 RESID 153 (Q): N 117.831 117.831 116.534 1.297 RESID 153 (Q): HA 3.935 3.935 4.092 -0.157 RESID 153 (Q): CA 56.255 56.255 56.911 -0.656 RESID 153 (Q): CB 25.780 25.780 25.981 -0.201 RESID 154 (L): N 117.373 117.373 120.043 -2.670 RESID 154 (L): HA 4.148 4.148 4.512 -0.364 RESID 154 (L): CA 53.615 53.615 53.243 0.372 RESID 154 (L): CB 41.724 41.724 43.710 -1.986 RESID 155 (N): N 118.564 118.564 117.615 0.949 RESID 155 (N): HA 4.881 4.881 4.969 -0.088 RESID 155 (N): CA 51.682 51.682 52.404 -0.722 RESID 155 (N): CB 40.198 40.198 39.855 0.343 RESID 156 (S): N 127.297 127.297 117.868 9.429 RESID 156 (S): HA 3.732 3.732 4.259 -0.527 RESID 156 (S): CA 62.952 62.952 61.280 1.672 RESID 156 (S): CB 62.077 62.077 63.421 -1.344 RESID 157 (D): N 117.391 117.391 119.144 -1.753 RESID 157 (D): HA 4.421 4.421 4.433 -0.012 RESID 157 (D): CA 55.867 55.867 56.293 -0.426 RESID 157 (D): CB 40.399 40.399 40.946 -0.547 RESID 158 (N): N 114.852 114.852 115.993 -1.141 RESID 158 (N): HA 5.069 5.069 4.805 0.264 RESID 158 (N): CA 51.617 51.617 53.866 -2.249 RESID 158 (N): CB 40.756 40.756 39.112 1.644 RESID 159 (T): N 117.228 117.228 115.160 2.068 RESID 159 (T): HA 5.324 5.324 5.325 -0.001 RESID 159 (T): CA 62.577 62.577 60.986 1.591 RESID 159 (T): CB 69.772 69.772 70.961 -1.189 RESID 160 (Y): N 124.030 124.030 125.324 -1.294 RESID 160 (Y): HA 4.612 4.612 4.670 -0.058 RESID 160 (Y): CA 55.231 55.231 56.858 -1.627 RESID 160 (Y): CB 40.746 40.746 41.359 -0.613 RESID 161 (Y): N 124.249 124.249 124.128 0.121 RESID 161 (Y): HA 5.806 5.806 5.063 0.743 RESID 161 (Y): CA 56.462 56.462 55.787 0.675 RESID 161 (Y): CB 40.141 40.141 41.110 -0.969 RESID 162 (I): N 131.645 131.645 124.218 7.427 RESID 162 (I): HA 4.972 4.972 4.445 0.527 RESID 162 (I): CA 60.034 60.034 59.395 0.639 RESID 162 (I): CB 37.221 37.221 40.157 -2.937 RESID 163 (G): N 109.681 109.681 113.088 -3.407 RESID 163 (G): CA 45.523 45.523 45.140 0.383 RESID 164 (D): N 113.822 113.822 119.511 -5.689 RESID 164 (D): HA 5.064 5.064 4.974 0.090 RESID 164 (D): CA 53.345 53.345 53.598 -0.253 RESID 164 (D): CB 41.876 41.876 40.966 0.910 RESID 165 (R): N 119.576 119.576 118.638 0.938 RESID 165 (R): HA 5.091 5.091 4.738 0.353 RESID 165 (R): CA 54.305 54.305 55.217 -0.912 RESID 165 (R): CB 34.387 34.387 33.705 0.682 RESID 166 (T): N 120.316 120.316 117.570 2.746 RESID 166 (T): HA 3.715 3.715 4.210 -0.495 RESID 166 (T): CA 66.995 66.995 65.355 1.640 RESID 166 (T): CB 67.943 67.943 68.871 -0.928 RESID 167 (L): N 120.408 120.408 119.752 0.656 RESID 167 (L): HA 4.106 4.106 4.184 -0.078 RESID 167 (L): CA 57.541 57.541 56.647 0.894 RESID 167 (L): CB 42.120 42.120 41.505 0.615 RESID 168 (D): N 118.800 118.800 120.709 -1.909 RESID 168 (D): HA 4.431 4.431 4.778 -0.347 RESID 168 (D): CA 57.240 57.240 57.679 -0.439 RESID 168 (D): CB 40.862 40.862 40.907 -0.045 RESID 169 (V): N 119.820 119.820 112.204 7.616 RESID 169 (V): HA 3.620 3.620 3.748 -0.128 RESID 169 (V): CA 65.980 65.980 64.307 1.673 RESID 169 (V): CB 31.171 31.171 31.788 -0.617 RESID 170 (E): N 118.557 118.557 122.414 -3.857 RESID 170 (E): HA 3.749 3.749 4.032 -0.283 RESID 170 (E): CA 59.353 59.353 59.991 -0.638 RESID 170 (E): CB 29.208 29.208 29.982 -0.774 RESID 171 (F): N 119.706 119.706 117.140 2.566 RESID 171 (F): HA 4.400 4.400 4.259 0.141 RESID 171 (F): CA 59.306 59.306 60.600 -1.294 RESID 171 (F): CB 39.393 39.393 37.248 2.145 RESID 172 (A): N 123.752 123.752 122.000 1.752 RESID 172 (A): HA 3.343 3.343 3.275 0.068 RESID 172 (A): CA 54.638 54.638 54.570 0.068 RESID 172 (A): CB 18.505 18.505 17.542 0.963 RESID 173 (Q): N 118.543 118.543 118.674 -0.131 RESID 173 (Q): HA 3.263 3.263 3.834 -0.571 RESID 173 (Q): CA 58.850 58.850 58.617 0.233 RESID 173 (Q): CB 27.690 27.690 28.733 -1.043 RESID 174 (N): N 118.639 118.639 117.685 0.954 RESID 174 (N): HA 4.259 4.259 4.476 -0.217 RESID 174 (N): CA 54.632 54.632 55.493 -0.861 RESID 174 (N): CB 37.060 37.060 38.200 -1.140 RESID 175 (S): N 113.373 113.373 114.984 -1.611 RESID 175 (S): HA 4.065 4.065 4.280 -0.215 RESID 175 (S): CA 58.692 58.692 61.306 -2.614 RESID 175 (S): CB 63.575 63.575 64.212 -0.637 RESID 176 (G): N 109.599 109.599 109.831 -0.232 RESID 176 (G): CA 45.692 45.692 44.990 0.702 RESID 177 (I): N 110.604 110.604 113.344 -2.740 RESID 177 (I): HA 5.041 5.041 4.978 0.063 RESID 177 (I): CA 58.893 58.893 58.929 -0.036 RESID 177 (I): CB 38.635 38.635 41.224 -2.589 RESID 178 (Q): N 117.813 117.813 118.179 -0.366 RESID 178 (Q): HA 4.319 4.319 4.696 -0.377 RESID 178 (Q): CA 54.267 54.267 54.462 -0.195 RESID 178 (Q): CB 31.266 31.266 30.373 0.893 RESID 179 (S): N 113.682 113.682 113.527 0.155 RESID 179 (S): HA 5.601 5.601 4.844 0.757 RESID 179 (S): CA 55.517 55.517 58.343 -2.825 RESID 179 (S): CB 64.547 64.547 66.034 -1.487 RESID 180 (I): N 130.824 130.824 122.971 7.853 RESID 180 (I): HA 4.904 4.904 4.771 0.133 RESID 180 (I): CA 60.730 60.730 60.444 0.286 RESID 180 (I): CB 39.280 39.280 38.856 0.424 RESID 181 (N): N 125.980 125.980 123.245 2.735 RESID 181 (N): HA 5.671 5.671 4.936 0.735 RESID 181 (N): CA 51.075 51.075 50.673 0.402 RESID 181 (N): CB 43.432 43.432 40.134 3.298 RESID 182 (F): N 123.613 123.613 118.075 5.538 RESID 182 (F): HA 5.109 5.109 4.582 0.527 RESID 182 (F): CA 59.022 59.022 61.084 -2.062 RESID 182 (F): CB 40.331 40.331 39.494 0.837 RESID 183 (L): N 122.398 122.398 112.937 9.461 RESID 183 (L): HA 4.400 4.400 4.722 -0.322 RESID 183 (L): CA 53.821 53.821 53.050 0.771 RESID 183 (L): CB 42.719 42.719 43.358 -0.639 RESID 184 (E): N 116.574 116.574 119.829 -3.255 RESID 184 (E): HA 3.940 3.940 4.493 -0.553 RESID 184 (E): CA 55.430 55.430 56.347 -0.917 RESID 184 (E): CB 30.780 30.780 30.917 -0.137 RESID 185 (S): N 114.820 114.820 115.130 -0.310 RESID 185 (S): HA 4.601 4.601 4.650 -0.049 RESID 185 (S): CA 56.629 56.629 57.446 -0.817 RESID 185 (S): CB 64.665 64.665 65.051 -0.386 RESID 186 (T): N 115.455 115.455 117.159 -1.704 RESID 186 (T): HA 4.152 4.152 4.427 -0.275 RESID 186 (T): CA 62.539 62.539 62.090 0.449 RESID 186 (T): CB 68.705 68.705 67.183 1.522 RESID 187 (Y): N 123.322 123.322 122.335 0.987 RESID 187 (Y): HA 4.615 4.615 4.699 -0.084 RESID 187 (Y): CA 56.240 56.240 57.115 -0.875 RESID 187 (Y): CB 37.176 37.176 40.872 -3.696 RESID 188 (E): N 133.693 133.693 120.455 13.238 RESID 188 (E): HA 3.800 3.800 4.236 -0.436 RESID 188 (E): CA 58.389 58.389 56.531 1.858 RESID 188 (E): CB 28.479 28.479 30.257 -1.778 RESID 189 (G): CA 45.383 45.383 45.011 0.372 RESID 190 (N): N 117.760 117.760 116.881 0.879 RESID 190 (N): HA 5.371 5.371 4.911 0.460 RESID 190 (N): CA 52.942 52.942 51.622 1.320 RESID 190 (N): CB 42.010 42.010 38.700 3.310 RESID 191 (H): N 125.920 125.920 124.247 1.673 RESID 191 (H): HA 4.436 4.436 4.782 -0.346 RESID 191 (H): CA 54.051 54.051 55.307 -1.256 RESID 191 (H): CB 28.771 28.771 30.728 -1.957 RESID 192 (R): N 125.626 125.626 126.344 -0.718 RESID 192 (R): HA 5.029 5.029 4.872 0.157 RESID 192 (R): CA 55.781 55.781 56.847 -1.067 RESID 192 (R): CB 30.357 30.357 30.833 -0.476 RESID 193 (I): N 120.996 120.996 118.924 2.072 RESID 193 (I): HA 4.508 4.508 4.687 -0.179 RESID 193 (I): CA 59.286 59.286 58.418 0.868 RESID 193 (I): CB 41.468 41.468 41.728 -0.260 RESID 194 (Q): N 116.823 116.823 118.628 -1.805 RESID 194 (Q): HA 4.619 4.619 4.821 -0.202 RESID 194 (Q): CA 55.862 55.862 55.562 0.300 RESID 194 (Q): CB 30.379 30.379 29.842 0.537 RESID 195 (A): N 121.893 121.893 122.130 -0.237 RESID 195 (A): HA 4.649 4.649 4.693 -0.044 RESID 195 (A): CA 50.744 50.744 51.687 -0.943 RESID 195 (A): CB 21.711 21.711 20.588 1.123 RESID 196 (L): N 122.418 122.418 119.358 3.060 RESID 196 (L): HA 3.931 3.931 4.585 -0.654 RESID 196 (L): CA 58.151 58.151 54.800 3.351 RESID 196 (L): CB 40.945 40.945 42.306 -1.361 RESID 197 (A): N 117.953 117.953 120.634 -2.681 RESID 197 (A): HA 3.933 3.933 4.402 -0.469 RESID 197 (A): CA 53.997 53.997 53.331 0.666 RESID 197 (A): CB 18.263 18.263 19.419 -1.156 RESID 198 (D): N 115.994 115.994 119.470 -3.476 RESID 198 (D): HA 4.177 4.177 4.328 -0.151 RESID 198 (D): CA 55.874 55.874 56.077 -0.203 RESID 198 (D): CB 41.095 41.095 40.131 0.964 RESID 199 (I): N 120.350 120.350 119.363 0.987 RESID 199 (I): HA 3.184 3.184 3.712 -0.528 RESID 199 (I): CA 66.489 66.489 64.451 2.038 RESID 199 (I): CB 37.038 37.038 37.971 -0.933 RESID 200 (S): N 111.475 111.475 115.727 -4.252 RESID 200 (S): HA 2.845 2.845 3.057 -0.212 RESID 200 (S): CA 60.718 60.718 60.817 -0.099 RESID 200 (S): CB 60.653 60.653 61.844 -1.191 RESID 201 (R): N 119.614 119.614 120.888 -1.274 RESID 201 (R): HA 3.981 3.981 4.081 -0.100 RESID 201 (R): CA 57.621 57.621 58.517 -0.896 RESID 201 (R): CB 29.644 29.644 30.017 -0.373 RESID 202 (I): N 119.347 119.347 120.847 -1.500 RESID 202 (I): HA 3.388 3.388 3.568 -0.180 RESID 202 (I): CA 64.107 64.107 64.730 -0.623 RESID 202 (I): CB 37.519 37.519 37.712 -0.193 RESID 203 (F): N 115.479 115.479 115.631 -0.152 RESID 203 (F): HA 4.260 4.260 4.362 -0.102 RESID 203 (F): CA 58.686 58.686 59.759 -1.073 RESID 203 (F): CB 40.070 40.070 38.768 1.302 RESID 204 (E): N 120.316 120.316 117.066 3.250 RESID 204 (E): HA 4.385 4.385 4.794 -0.409 RESID 204 (E): CA 56.706 56.706 56.734 -0.028 RESID 204 (E): CB 30.363 30.363 30.684 -0.321 RESID 205 (T): N 114.855 114.855 113.289 1.566 RESID 205 (T): HA 4.308 4.308 4.439 -0.131 RESID 205 (T): CA 61.673 61.673 62.221 -0.548 RESID 205 (T): CB 69.606 69.606 68.792 0.814 N HA C CA CB H RESID 3 (K): 1.465 0.166 ----- -0.464 1.024 ----- RESID 4 (T): 2.632 0.001 ----- 0.875 -0.770 ----- RESID 5 (A): -0.300 0.245 ----- 0.473 2.021 ----- RESID 6 (F): 2.856 -0.189 ----- -4.384 -3.144 ----- RESID 7 (I): 4.060 -0.326 ----- -1.208 -2.397 ----- RESID 8 (W): 1.439 -1.118 ----- 2.091 -2.641 ----- RESID 9 (D): 2.050 -0.006 ----- 0.200 -2.235 ----- RESID 10 (L): ----- ----- ----- ----- 0.475 ----- RESID 11 (D): ----- -0.531 ----- 0.857 -1.389 ----- RESID 12 (G): 9.339 ----- ----- 0.709 ----- ----- RESID 13 (T): 1.401 -0.268 ----- 2.118 -2.076 ----- RESID 14 (L): -5.253 -0.271 ----- 1.222 1.228 ----- RESID 15 (L): -3.630 0.026 ----- -1.647 -1.377 ----- RESID 16 (D): -0.688 0.382 ----- -1.548 -0.067 ----- RESID 17 (S): -1.012 0.116 ----- 0.304 1.059 ----- RESID 18 (Y): 1.092 0.094 ----- 2.344 -0.872 ----- RESID 19 (E): -0.602 0.114 ----- -0.491 -0.179 ----- RESID 20 (A): 1.902 -0.273 ----- 0.421 -0.183 ----- RESID 21 (I): -0.013 -0.024 ----- -0.982 0.400 ----- RESID 22 (L): 1.393 -0.033 ----- 0.559 -1.437 ----- RESID 23 (S): 1.808 -0.129 ----- 0.998 -0.443 ----- RESID 24 (G): -0.540 ----- ----- 0.003 ----- ----- RESID 25 (I): 2.725 -0.402 ----- 0.711 -0.566 ----- RESID 26 (E): 2.691 -0.189 ----- 0.065 0.269 ----- RESID 27 (E): 0.841 -0.166 ----- 0.237 0.501 ----- RESID 28 (T): 0.631 -0.359 ----- 0.625 -0.895 ----- RESID 29 (F): -0.148 -0.048 ----- -0.863 -3.107 ----- RESID 30 (A): 1.041 0.077 ----- 0.139 -0.678 ----- RESID 31 (Q): -1.107 -0.219 ----- 0.274 -1.217 ----- RESID 32 (F): -1.843 -0.133 ----- 0.181 0.938 ----- RESID 33 (S): -0.485 -0.195 ----- -0.763 -1.212 ----- RESID 34 (I): -0.579 -0.334 ----- -1.101 0.834 ----- RESID 35 (P): ----- -0.287 ----- 1.111 0.349 ----- RESID 36 (Y): -0.379 0.067 ----- -1.701 1.696 ----- RESID 37 (D): 3.664 -0.170 ----- -1.329 -0.723 ----- RESID 38 (K): -0.353 -0.431 ----- 1.227 0.913 ----- RESID 39 (E): -4.486 0.061 ----- -0.759 -0.599 ----- RESID 40 (K): 2.627 -0.075 ----- -0.144 -0.055 ----- RESID 41 (V): 1.870 -0.213 ----- 0.592 -0.522 ----- RESID 42 (R): 0.117 -0.541 ----- 1.013 0.348 ----- RESID 43 (E): -4.740 -0.134 ----- 0.388 -0.181 ----- RESID 44 (F): -1.282 -0.183 ----- 0.484 0.426 ----- RESID 45 (I): -2.266 -0.424 ----- 0.591 0.515 ----- RESID 46 (F): -0.050 -0.248 ----- -0.453 -1.096 ----- RESID 47 (K): 1.791 -0.020 ----- -0.418 0.598 ----- RESID 48 (Y): 3.468 -0.026 ----- 0.279 -3.841 ----- RESID 49 (S): -4.319 0.150 ----- 0.275 1.127 ----- RESID 50 (V): ----- 0.022 ----- -0.782 -0.492 ----- RESID 51 (Q): 0.228 -0.163 ----- -0.174 -0.967 ----- RESID 52 (D): -2.911 -0.085 ----- -0.300 0.662 ----- RESID 53 (L): 1.285 0.314 ----- -0.301 -0.545 ----- RESID 54 (L): -1.529 0.055 ----- -0.140 -1.402 ----- RESID 55 (V): -1.296 -0.014 ----- 0.003 0.749 ----- RESID 56 (R): 0.434 0.022 ----- 0.100 0.776 ----- RESID 57 (V): -3.506 0.071 ----- -0.118 -0.388 ----- RESID 58 (A): 0.788 -0.203 ----- 0.161 -0.569 ----- RESID 59 (E): 0.497 -0.049 ----- 0.414 -0.255 ----- RESID 60 (D): 2.608 -0.255 ----- 2.025 -0.133 ----- RESID 61 (R): -3.670 -0.238 ----- -0.088 -1.168 ----- RESID 62 (N): -0.263 -0.388 ----- 0.689 -1.765 ----- RESID 63 (L): -1.776 0.001 ----- -1.270 1.648 ----- RESID 64 (D): 2.637 -0.189 ----- -0.333 -1.925 ----- RESID 65 (V): 2.305 -0.134 ----- -0.232 -0.661 ----- RESID 66 (E): 1.824 0.136 ----- -0.912 -0.705 ----- RESID 67 (V): 0.786 -0.079 ----- -0.270 -0.312 ----- RESID 68 (L): -1.295 -0.181 ----- 1.941 1.951 ----- RESID 69 (N): -2.725 -0.069 ----- -0.536 0.611 ----- RESID 70 (Q): 1.841 -0.060 ----- 0.014 -0.548 ----- RESID 71 (V): 1.086 -0.044 ----- -0.223 -0.177 ----- RESID 72 (R): 2.741 -0.195 ----- 0.554 -0.160 ----- RESID 73 (A): -0.675 -0.208 ----- 0.016 -0.703 ----- RESID 74 (Q): -2.170 0.006 ----- -0.286 1.482 ----- RESID 75 (S): -2.195 -0.333 ----- 1.380 -0.864 ----- RESID 76 (L): 6.910 -0.187 ----- 0.057 -0.260 ----- RESID 77 (A): -0.308 -0.057 ----- -0.145 0.160 ----- RESID 78 (E): 1.549 -0.240 ----- 0.727 0.474 ----- RESID 79 (K): 2.811 -0.604 ----- 2.389 -1.065 ----- RESID 80 (N): -2.703 -0.125 ----- -1.250 -0.431 ----- RESID 81 (A): 1.817 -0.531 ----- 1.087 -1.855 ----- RESID 82 (Q): 2.722 -0.330 ----- 0.787 -1.399 ----- RESID 83 (V): 5.598 -0.322 ----- 0.720 -1.079 ----- RESID 84 (V): -3.926 0.282 ----- -2.313 1.634 ----- RESID 85 (L): -0.916 -0.206 ----- 0.315 0.985 ----- RESID 86 (M): 1.456 0.287 ----- -1.836 -1.217 ----- RESID 87 (P): ----- 0.092 ----- 0.195 0.880 ----- RESID 88 (G): 0.362 ----- ----- -0.044 ----- ----- RESID 89 (A): -2.314 -0.237 ----- 1.616 1.542 ----- RESID 90 (R): -1.968 -0.181 ----- 1.625 -0.216 ----- RESID 91 (E): -2.064 -0.050 ----- 1.177 -0.983 ----- RESID 92 (V): 2.129 0.413 ----- -0.001 -0.876 ----- RESID 93 (L): 2.983 -0.228 ----- 0.670 0.456 ----- RESID 94 (A): -3.295 -0.450 ----- 0.265 -0.048 ----- RESID 95 (W): -0.234 -0.060 ----- -0.802 -1.477 ----- RESID 96 (A): 5.978 -0.238 ----- 0.486 0.225 ----- RESID 97 (D): -1.409 -0.039 ----- 0.353 2.334 ----- RESID 98 (E): 0.494 -0.160 ----- -0.205 -0.465 ----- RESID 99 (S): 1.126 -0.182 ----- 0.364 -0.291 ----- RESID 100 (G): 0.093 ----- ----- 0.137 ----- ----- RESID 101 (I): 0.691 -0.461 ----- -0.026 1.159 ----- RESID 102 (Q): 2.434 -0.062 ----- 0.450 2.342 ----- RESID 103 (Q): -2.903 1.075 ----- 0.360 1.585 ----- RESID 104 (F): 4.134 -0.603 ----- -0.428 0.096 ----- RESID 105 (I): 2.951 0.251 ----- -1.696 0.273 ----- RESID 106 (Y): -4.756 0.882 ----- -0.464 -2.597 ----- RESID 107 (T): 5.009 0.343 ----- -2.615 0.544 ----- RESID 108 (H): ----- ----- ----- ----- -0.330 ----- RESID 109 (K): 4.587 -0.318 ----- 1.652 0.503 ----- RESID 110 (G): -1.201 ----- ----- -0.121 ----- ----- RESID 111 (N): -1.772 -0.027 ----- -0.159 -0.953 ----- RESID 112 (N): 0.944 0.105 ----- -0.449 -2.398 ----- RESID 113 (A): -1.759 -0.395 ----- 0.539 0.584 ----- RESID 114 (F): -4.399 -0.355 ----- 0.700 0.353 ----- RESID 115 (T): -2.889 -0.223 ----- -1.655 0.058 ----- RESID 116 (I): -1.157 0.198 ----- -1.152 1.395 ----- RESID 117 (L): -3.506 -0.322 ----- -0.008 0.860 ----- RESID 118 (K): 0.175 0.272 ----- -0.882 -0.103 ----- RESID 119 (D): 3.956 -0.147 ----- 0.899 -1.009 ----- RESID 120 (L): -1.778 0.228 ----- -2.082 0.035 ----- RESID 121 (G): 4.662 ----- ----- 1.819 ----- ----- RESID 122 (V): -12.348 0.346 ----- -2.066 0.739 ----- RESID 123 (E): 2.243 -0.563 ----- 1.841 -1.303 ----- RESID 124 (S): -4.102 -0.152 ----- -0.975 -0.378 ----- RESID 125 (Y): 0.239 -0.124 ----- -0.298 -0.552 ----- RESID 126 (F): 0.087 -0.621 ----- 0.810 1.090 ----- RESID 127 (T): 4.176 -0.227 ----- 0.376 -0.441 ----- RESID 128 (E): -2.070 -0.186 ----- 0.556 -0.869 ----- RESID 129 (I): 4.515 -0.787 ----- 0.780 -2.699 ----- RESID 130 (L): 2.422 0.007 ----- 0.404 0.230 ----- RESID 131 (T): 4.832 0.917 ----- -1.403 1.561 ----- RESID 132 (S): -0.075 0.464 ----- -1.110 -0.554 ----- RESID 133 (Q): 2.700 0.082 ----- -0.955 1.207 ----- RESID 134 (S): -0.012 0.248 ----- 1.037 -0.005 ----- RESID 135 (G): -1.026 ----- ----- 1.000 ----- ----- RESID 136 (F): -1.918 0.133 ----- 0.193 1.177 ----- RESID 137 (V): 6.388 -0.407 ----- 0.808 -0.873 ----- RESID 138 (R): 5.917 -0.808 ----- 2.422 -0.751 ----- RESID 140 (P): ----- -0.419 ----- 1.237 -0.453 ----- RESID 141 (S): 4.219 -0.158 ----- 1.024 0.027 ----- RESID 142 (P): ----- 0.196 ----- -1.109 1.343 ----- RESID 143 (E): 3.715 -0.038 ----- 2.497 1.997 ----- RESID 144 (A): -0.682 -1.060 ----- 0.607 0.716 ----- RESID 145 (A): -6.219 -0.188 ----- 0.369 -0.589 ----- RESID 146 (T): -0.917 -0.318 ----- -0.029 -0.428 ----- RESID 147 (Y): -1.891 0.248 ----- -1.149 -0.258 ----- RESID 148 (L): 2.949 0.105 ----- 0.714 0.902 ----- RESID 149 (L): -1.891 -0.388 ----- 0.565 0.121 ----- RESID 150 (D): -1.403 -0.263 ----- 0.111 0.725 ----- RESID 151 (K): 2.711 -0.740 ----- 2.575 -0.350 ----- RESID 152 (Y): -7.369 -0.453 ----- 1.896 -2.687 ----- RESID 153 (Q): 1.297 -0.157 ----- -0.656 -0.201 ----- RESID 154 (L): -2.670 -0.364 ----- 0.372 -1.986 ----- RESID 155 (N): 0.949 -0.088 ----- -0.722 0.343 ----- RESID 156 (S): 9.429 -0.527 ----- 1.672 -1.344 ----- RESID 157 (D): -1.753 -0.012 ----- -0.426 -0.547 ----- RESID 158 (N): -1.141 0.264 ----- -2.249 1.644 ----- RESID 159 (T): 2.068 -0.001 ----- 1.591 -1.189 ----- RESID 160 (Y): -1.294 -0.058 ----- -1.627 -0.613 ----- RESID 161 (Y): 0.121 0.743 ----- 0.675 -0.969 ----- RESID 162 (I): 7.427 0.527 ----- 0.639 -2.937 ----- RESID 163 (G): -3.407 ----- ----- 0.383 ----- ----- RESID 164 (D): -5.689 0.090 ----- -0.253 0.910 ----- RESID 165 (R): 0.938 0.353 ----- -0.912 0.682 ----- RESID 166 (T): 2.746 -0.495 ----- 1.640 -0.928 ----- RESID 167 (L): 0.656 -0.078 ----- 0.894 0.615 ----- RESID 168 (D): -1.909 -0.347 ----- -0.439 -0.045 ----- RESID 169 (V): 7.616 -0.128 ----- 1.673 -0.617 ----- RESID 170 (E): -3.857 -0.283 ----- -0.638 -0.774 ----- RESID 171 (F): 2.566 0.141 ----- -1.294 2.145 ----- RESID 172 (A): 1.752 0.068 ----- 0.068 0.963 ----- RESID 173 (Q): -0.131 -0.571 ----- 0.233 -1.043 ----- RESID 174 (N): 0.954 -0.217 ----- -0.861 -1.140 ----- RESID 175 (S): -1.611 -0.215 ----- -2.614 -0.637 ----- RESID 176 (G): -0.232 ----- ----- 0.702 ----- ----- RESID 177 (I): -2.740 0.063 ----- -0.036 -2.589 ----- RESID 178 (Q): -0.366 -0.377 ----- -0.195 0.893 ----- RESID 179 (S): 0.155 0.757 ----- -2.825 -1.487 ----- RESID 180 (I): 7.853 0.133 ----- 0.286 0.424 ----- RESID 181 (N): 2.735 0.735 ----- 0.402 3.298 ----- RESID 182 (F): 5.538 0.527 ----- -2.062 0.837 ----- RESID 183 (L): 9.461 -0.322 ----- 0.771 -0.639 ----- RESID 184 (E): -3.255 -0.553 ----- -0.917 -0.137 ----- RESID 185 (S): -0.310 -0.049 ----- -0.817 -0.386 ----- RESID 186 (T): -1.704 -0.275 ----- 0.449 1.522 ----- RESID 187 (Y): 0.987 -0.084 ----- -0.875 -3.696 ----- RESID 188 (E): 13.238 -0.436 ----- 1.858 -1.778 ----- RESID 189 (G): ----- ----- ----- 0.372 ----- ----- RESID 190 (N): 0.879 0.460 ----- 1.320 3.310 ----- RESID 191 (H): 1.673 -0.346 ----- -1.256 -1.957 ----- RESID 192 (R): -0.718 0.157 ----- -1.067 -0.476 ----- RESID 193 (I): 2.072 -0.179 ----- 0.868 -0.260 ----- RESID 194 (Q): -1.805 -0.202 ----- 0.300 0.537 ----- RESID 195 (A): -0.237 -0.044 ----- -0.943 1.123 ----- RESID 196 (L): 3.060 -0.654 ----- 3.351 -1.361 ----- RESID 197 (A): -2.681 -0.469 ----- 0.666 -1.156 ----- RESID 198 (D): -3.476 -0.151 ----- -0.203 0.964 ----- RESID 199 (I): 0.987 -0.528 ----- 2.038 -0.933 ----- RESID 200 (S): -4.252 -0.212 ----- -0.099 -1.191 ----- RESID 201 (R): -1.274 -0.100 ----- -0.896 -0.373 ----- RESID 202 (I): -1.500 -0.180 ----- -0.623 -0.193 ----- RESID 203 (F): -0.152 -0.102 ----- -1.073 1.302 ----- RESID 204 (E): 3.250 -0.409 ----- -0.028 -0.321 ----- RESID 205 (T): 1.566 -0.131 ----- -0.548 0.814 ----- DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 194 Average Difference: -0.423 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 202 Average Difference: 0.113 +/- 0.332 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: 1.124 ppm Count: 201 Average Difference: -0.073 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 193 Average Difference: 0.203 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.900 -1.086 RESID 2 (Q): HA 4.247 4.247 4.305 -0.058 RESID 2 (Q): CA 55.830 55.830 55.869 -0.039 RESID 2 (Q): CB 29.136 29.136 29.932 -0.796 RESID 3 (K): N 122.403 122.403 121.083 1.320 RESID 3 (K): HA 4.184 4.184 4.092 0.092 RESID 3 (K): CA 56.803 56.803 57.185 -0.382 RESID 3 (K): CB 32.088 32.088 31.217 0.871 RESID 4 (T): N 122.564 122.564 118.923 3.641 RESID 4 (T): HA 5.060 5.060 4.891 0.169 RESID 4 (T): CA 62.390 62.390 61.769 0.621 RESID 4 (T): CB 70.750 70.750 71.646 -0.896 RESID 5 (A): N 127.062 127.062 127.978 -0.916 RESID 5 (A): HA 5.577 5.577 5.338 0.239 RESID 5 (A): CA 50.324 50.324 50.566 -0.242 RESID 5 (A): CB 24.441 24.441 22.311 2.130 RESID 6 (F): N 121.363 121.363 122.027 -0.664 RESID 6 (F): HA 5.576 5.576 5.725 -0.149 RESID 6 (F): CA 51.706 51.706 55.978 -4.272 RESID 6 (F): CB 41.224 41.224 43.419 -2.195 RESID 7 (I): N 123.065 123.065 118.966 4.099 RESID 7 (I): HA 4.560 4.560 5.043 -0.483 RESID 7 (I): CA 59.953 59.953 60.426 -0.473 RESID 7 (I): CB 39.488 39.488 42.283 -2.795 RESID 8 (W): N 127.163 127.163 121.743 5.420 RESID 8 (W): HA 4.349 4.349 5.788 -1.439 RESID 8 (W): CA 58.419 58.419 56.754 1.665 RESID 8 (W): CB 30.679 30.679 33.417 -2.738 RESID 9 (D): N 119.770 119.770 120.914 -1.144 RESID 9 (D): HA 5.008 5.008 4.905 0.103 RESID 9 (D): CA 52.650 52.650 53.188 -0.538 RESID 9 (D): CB 42.458 42.458 42.640 -0.182 RESID 10 (L): CB 44.069 44.069 41.676 2.393 RESID 11 (D): HA 4.170 4.170 4.572 -0.402 RESID 11 (D): CA 57.210 57.210 55.463 1.747 RESID 11 (D): CB 40.580 40.580 41.244 -0.664 RESID 12 (G): N 113.460 113.460 104.150 9.310 RESID 12 (G): CA 45.817 45.817 45.466 0.351 RESID 13 (T): N 114.900 114.900 113.066 1.834 RESID 13 (T): HA 4.280 4.280 4.650 -0.370 RESID 13 (T): CA 64.702 64.702 63.032 1.670 RESID 13 (T): CB 68.325 68.325 70.214 -1.889 RESID 14 (L): N 115.127 115.127 117.894 -2.767 RESID 14 (L): HA 4.319 4.319 4.470 -0.151 RESID 14 (L): CA 55.551 55.551 54.924 0.627 RESID 14 (L): CB 45.022 45.022 43.366 1.656 RESID 15 (L): N 114.497 114.497 117.595 -3.098 RESID 15 (L): HA 4.555 4.555 4.724 -0.169 RESID 15 (L): CA 52.747 52.747 54.395 -1.648 RESID 15 (L): CB 43.387 43.387 45.005 -1.618 RESID 16 (D): N 124.003 124.003 125.857 -1.854 RESID 16 (D): HA 4.981 4.981 4.781 0.200 RESID 16 (D): CA 52.322 52.322 53.604 -1.282 RESID 16 (D): CB 39.475 39.475 39.328 0.147 RESID 17 (S): N 114.347 114.347 116.742 -2.395 RESID 17 (S): HA 4.745 4.745 4.265 0.480 RESID 17 (S): CA 57.390 57.390 60.183 -2.793 RESID 17 (S): CB 63.756 63.756 62.812 0.944 RESID 18 (Y): N 122.052 122.052 121.035 1.017 RESID 18 (Y): HA 4.213 4.213 4.207 0.006 RESID 18 (Y): CA 63.037 63.037 61.261 1.776 RESID 18 (Y): CB 36.913 36.913 37.855 -0.942 RESID 19 (E): N 118.110 118.110 119.052 -0.942 RESID 19 (E): HA 4.022 4.022 3.932 0.090 RESID 19 (E): CA 59.617 59.617 59.569 0.048 RESID 19 (E): CB 28.225 28.225 29.697 -1.472 RESID 20 (A): N 123.891 123.891 121.202 2.689 RESID 20 (A): HA 3.855 3.855 4.141 -0.286 RESID 20 (A): CA 55.197 55.197 55.050 0.147 RESID 20 (A): CB 18.324 18.324 18.423 -0.099 RESID 21 (I): N 119.273 119.273 119.072 0.201 RESID 21 (I): HA 3.585 3.585 3.670 -0.085 RESID 21 (I): CA 64.297 64.297 64.839 -0.542 RESID 21 (I): CB 38.337 38.337 37.924 0.413 RESID 22 (L): N 121.307 121.307 120.067 1.240 RESID 22 (L): HA 3.875 3.875 3.912 -0.037 RESID 22 (L): CA 58.470 58.470 58.762 -0.292 RESID 22 (L): CB 39.871 39.871 41.170 -1.299 RESID 23 (S): N 116.237 116.237 113.950 2.287 RESID 23 (S): HA 4.085 4.085 4.005 0.080 RESID 23 (S): CA 62.551 62.551 61.987 0.564 RESID 23 (S): CB 62.334 62.334 62.719 -0.386 RESID 24 (G): N 109.813 109.813 109.328 0.485 RESID 24 (G): CA 46.744 46.744 46.770 -0.026 RESID 25 (I): N 125.721 125.721 122.214 3.507 RESID 25 (I): HA 3.208 3.208 3.597 -0.389 RESID 25 (I): CA 65.163 65.163 65.133 0.030 RESID 25 (I): CB 36.781 36.781 37.515 -0.734 RESID 26 (E): N 122.409 122.409 120.716 1.693 RESID 26 (E): HA 2.424 2.424 2.891 -0.467 RESID 26 (E): CA 59.967 59.967 60.000 -0.033 RESID 26 (E): CB 28.857 28.857 28.878 -0.021 RESID 27 (E): N 118.448 118.448 117.405 1.043 RESID 27 (E): HA 3.916 3.916 4.162 -0.246 RESID 27 (E): CA 59.390 59.390 59.021 0.369 RESID 27 (E): CB 29.837 29.837 29.591 0.246 RESID 28 (T): N 117.810 117.810 117.731 0.079 RESID 28 (T): HA 3.778 3.778 4.270 -0.492 RESID 28 (T): CA 67.418 67.418 67.232 0.186 RESID 28 (T): CB 68.057 68.057 69.206 -1.149 RESID 29 (F): N 121.353 121.353 120.680 0.673 RESID 29 (F): HA 4.223 4.223 4.320 -0.097 RESID 29 (F): CA 59.329 59.329 59.915 -0.586 RESID 29 (F): CB 34.988 34.988 38.082 -3.094 RESID 30 (A): N 121.612 121.612 121.608 0.004 RESID 30 (A): HA 4.190 4.190 4.090 0.100 RESID 30 (A): CA 55.066 55.066 55.356 -0.290 RESID 30 (A): CB 17.523 17.523 18.258 -0.735 RESID 31 (Q): N 117.110 117.110 118.153 -1.043 RESID 31 (Q): HA 3.850 3.850 4.025 -0.175 RESID 31 (Q): CA 58.169 58.169 58.133 0.036 RESID 31 (Q): CB 27.732 27.732 28.642 -0.910 RESID 32 (F): N 114.473 114.473 116.364 -1.891 RESID 32 (F): HA 4.551 4.551 4.717 -0.166 RESID 32 (F): CA 57.540 57.540 57.105 0.435 RESID 32 (F): CB 40.387 40.387 39.807 0.580 RESID 33 (S): N 113.652 113.652 116.559 -2.907 RESID 33 (S): HA 3.925 3.925 4.112 -0.187 RESID 33 (S): CA 58.846 58.846 59.475 -0.629 RESID 33 (S): CB 61.052 61.052 61.816 -0.764 RESID 34 (I): N 122.257 122.257 121.352 0.905 RESID 34 (I): HA 3.970 3.970 4.429 -0.459 RESID 34 (I): CA 58.227 58.227 57.828 0.399 RESID 34 (I): CB 39.020 39.020 39.581 -0.561 RESID 35 (P): HA 4.158 4.158 4.473 -0.315 RESID 35 (P): CA 63.986 63.986 62.703 1.283 RESID 35 (P): CB 31.901 31.901 31.495 0.406 RESID 36 (Y): N 125.280 125.280 125.880 -0.600 RESID 36 (Y): HA 4.652 4.652 4.581 0.071 RESID 36 (Y): CA 57.238 57.238 59.048 -1.810 RESID 36 (Y): CB 41.453 41.453 39.470 1.983 RESID 37 (D): N 130.120 130.120 129.389 0.731 RESID 37 (D): HA 4.441 4.441 4.689 -0.248 RESID 37 (D): CA 51.992 51.992 52.520 -0.528 RESID 37 (D): CB 42.016 42.016 42.029 -0.013 RESID 38 (K): N 125.978 125.978 126.097 -0.119 RESID 38 (K): HA 3.144 3.144 3.716 -0.572 RESID 38 (K): CA 60.355 60.355 58.926 1.429 RESID 38 (K): CB 33.554 33.554 32.302 1.252 RESID 39 (E): N 114.411 114.411 118.340 -3.929 RESID 39 (E): HA 3.944 3.944 4.006 -0.062 RESID 39 (E): CA 58.622 58.622 60.111 -1.489 RESID 39 (E): CB 28.674 28.674 28.835 -0.161 RESID 40 (K): N 120.252 120.252 118.958 1.294 RESID 40 (K): HA 4.037 4.037 4.097 -0.060 RESID 40 (K): CA 58.647 58.647 58.813 -0.166 RESID 40 (K): CB 32.272 32.272 31.708 0.564 RESID 41 (V): N 122.149 122.149 120.117 2.032 RESID 41 (V): HA 3.477 3.477 3.584 -0.107 RESID 41 (V): CA 67.209 67.209 66.938 0.271 RESID 41 (V): CB 30.955 30.955 31.241 -0.286 RESID 42 (R): N 120.182 120.182 119.538 0.644 RESID 42 (R): HA 3.528 3.528 3.907 -0.379 RESID 42 (R): CA 60.002 60.002 59.213 0.789 RESID 42 (R): CB 29.920 29.920 29.351 0.569 RESID 43 (E): N 115.453 115.453 118.357 -2.904 RESID 43 (E): HA 3.850 3.850 3.771 0.079 RESID 43 (E): CA 59.047 59.047 59.032 0.015 RESID 43 (E): CB 29.688 29.688 29.357 0.331 RESID 44 (F): N 119.694 119.694 118.736 0.958 RESID 44 (F): HA 4.131 4.131 4.442 -0.311 RESID 44 (F): CA 62.113 62.113 61.211 0.902 RESID 44 (F): CB 39.815 39.815 40.355 -0.540 RESID 45 (I): N 113.389 113.389 117.615 -4.226 RESID 45 (I): HA 3.892 3.892 4.345 -0.453 RESID 45 (I): CA 64.764 64.764 64.474 0.290 RESID 45 (I): CB 37.783 37.783 37.716 0.067 RESID 46 (F): N 119.349 119.349 117.626 1.723 RESID 46 (F): HA 4.249 4.249 4.263 -0.014 RESID 46 (F): CA 59.203 59.203 58.666 0.537 RESID 46 (F): CB 38.529 38.529 38.625 -0.096 RESID 47 (K): N 119.458 119.458 116.812 2.646 RESID 47 (K): HA 3.793 3.793 4.163 -0.370 RESID 47 (K): CA 58.171 58.171 56.650 1.521 RESID 47 (K): CB 33.615 33.615 35.448 -1.833 RESID 48 (Y): N 119.211 119.211 115.830 3.381 RESID 48 (Y): HA 4.640 4.640 4.570 0.070 RESID 48 (Y): CA 56.263 56.263 56.847 -0.584 RESID 48 (Y): CB 36.947 36.947 40.798 -3.851 RESID 49 (S): N 110.613 110.613 114.615 -4.002 RESID 49 (S): HA 4.790 4.790 4.876 -0.086 RESID 49 (S): CA 57.955 57.955 57.035 0.920 RESID 49 (S): CB 65.271 65.271 64.714 0.557 RESID 50 (V): HA 3.689 3.689 3.765 -0.076 RESID 50 (V): CA 66.710 66.710 67.441 -0.731 RESID 50 (V): CB 31.236 31.236 32.103 -0.867 RESID 51 (Q): N 120.020 120.020 119.210 0.810 RESID 51 (Q): HA 3.907 3.907 3.946 -0.039 RESID 51 (Q): CA 59.509 59.509 59.863 -0.354 RESID 51 (Q): CB 27.360 27.360 28.207 -0.848 RESID 52 (D): N 116.384 116.384 120.467 -4.083 RESID 52 (D): HA 4.307 4.307 4.437 -0.130 RESID 52 (D): CA 57.493 57.493 57.731 -0.238 RESID 52 (D): CB 40.877 40.877 40.633 0.244 RESID 53 (L): N 121.833 121.833 121.653 0.180 RESID 53 (L): HA 3.636 3.636 3.197 0.439 RESID 53 (L): CA 57.677 57.677 58.302 -0.625 RESID 53 (L): CB 40.864 40.864 41.673 -0.809 RESID 54 (L): N 117.282 117.282 118.480 -1.198 RESID 54 (L): HA 3.877 3.877 3.817 0.060 RESID 54 (L): CA 57.851 57.851 58.074 -0.223 RESID 54 (L): CB 40.004 40.004 41.427 -1.423 RESID 55 (V): N 118.307 118.307 119.887 -1.580 RESID 55 (V): HA 3.436 3.436 3.514 -0.078 RESID 55 (V): CA 66.618 66.618 66.641 -0.023 RESID 55 (V): CB 31.999 31.999 31.077 0.922 RESID 56 (R): N 119.881 119.881 119.213 0.668 RESID 56 (R): HA 3.982 3.982 3.956 0.026 RESID 56 (R): CA 58.609 58.609 58.667 -0.058 RESID 56 (R): CB 29.933 29.933 29.355 0.578 RESID 57 (V): N 115.815 115.815 118.902 -3.087 RESID 57 (V): HA 3.730 3.730 3.558 0.172 RESID 57 (V): CA 64.976 64.976 65.301 -0.325 RESID 57 (V): CB 31.216 31.216 30.777 0.439 RESID 58 (A): N 122.132 122.132 122.203 -0.071 RESID 58 (A): HA 3.640 3.640 3.800 -0.160 RESID 58 (A): CA 55.345 55.345 55.309 0.036 RESID 58 (A): CB 17.556 17.556 18.103 -0.547 RESID 59 (E): N 117.496 117.496 117.076 0.420 RESID 59 (E): HA 4.004 4.004 4.025 -0.021 RESID 59 (E): CA 58.871 58.871 58.601 0.270 RESID 59 (E): CB 29.244 29.244 29.510 -0.266 RESID 60 (D): N 118.807 118.807 116.762 2.045 RESID 60 (D): HA 4.298 4.298 4.470 -0.172 RESID 60 (D): CA 56.881 56.881 55.214 1.667 RESID 60 (D): CB 41.121 41.121 41.156 -0.035 RESID 61 (R): N 114.261 114.261 118.414 -4.153 RESID 61 (R): HA 4.312 4.312 4.586 -0.274 RESID 61 (R): CA 54.130 54.130 54.328 -0.198 RESID 61 (R): CB 29.993 29.993 31.703 -1.710 RESID 62 (N): N 117.542 117.542 117.670 -0.128 RESID 62 (N): HA 4.329 4.329 4.792 -0.463 RESID 62 (N): CA 54.228 54.228 53.218 1.010 RESID 62 (N): CB 36.795 36.795 38.239 -1.444 RESID 63 (L): N 117.915 117.915 120.326 -2.411 RESID 63 (L): HA 4.536 4.536 4.698 -0.162 RESID 63 (L): CA 52.588 52.588 53.537 -0.949 RESID 63 (L): CB 45.196 45.196 44.799 0.397 RESID 64 (D): N 120.276 120.276 118.402 1.874 RESID 64 (D): HA 4.585 4.585 4.838 -0.253 RESID 64 (D): CA 52.711 52.711 53.413 -0.702 RESID 64 (D): CB 41.699 41.699 44.071 -2.372 RESID 65 (V): N 128.221 128.221 126.227 1.994 RESID 65 (V): HA 3.408 3.408 3.526 -0.118 RESID 65 (V): CA 65.238 65.238 66.329 -1.091 RESID 65 (V): CB 31.564 31.564 32.094 -0.530 RESID 66 (E): N 120.317 120.317 118.447 1.870 RESID 66 (E): HA 4.119 4.119 4.006 0.113 RESID 66 (E): CA 58.740 58.740 59.175 -0.435 RESID 66 (E): CB 28.611 28.611 28.993 -0.382 RESID 67 (V): N 120.128 120.128 119.966 0.162 RESID 67 (V): HA 3.704 3.704 3.757 -0.053 RESID 67 (V): CA 65.671 65.671 65.653 0.018 RESID 67 (V): CB 31.416 31.416 31.716 -0.300 RESID 68 (L): N 118.223 118.223 119.792 -1.569 RESID 68 (L): HA 3.720 3.720 3.838 -0.118 RESID 68 (L): CA 58.337 58.337 57.144 1.193 RESID 68 (L): CB 41.701 41.701 39.836 1.865 RESID 69 (N): N 115.822 115.822 117.256 -1.434 RESID 69 (N): HA 4.258 4.258 4.375 -0.117 RESID 69 (N): CA 55.971 55.971 56.500 -0.529 RESID 69 (N): CB 38.425 38.425 38.221 0.204 RESID 70 (Q): N 121.411 121.411 119.367 2.044 RESID 70 (Q): HA 4.012 4.012 4.236 -0.224 RESID 70 (Q): CA 58.849 58.849 58.612 0.237 RESID 70 (Q): CB 28.149 28.149 28.722 -0.573 RESID 71 (V): N 120.434 120.434 120.611 -0.177 RESID 71 (V): HA 3.613 3.613 3.881 -0.268 RESID 71 (V): CA 66.367 66.367 66.516 -0.149 RESID 71 (V): CB 31.585 31.585 31.506 0.079 RESID 72 (R): N 122.174 122.174 119.181 2.993 RESID 72 (R): HA 3.834 3.834 4.042 -0.208 RESID 72 (R): CA 59.718 59.718 58.864 0.854 RESID 72 (R): CB 30.068 30.068 30.345 -0.277 RESID 73 (A): N 120.614 120.614 120.847 -0.233 RESID 73 (A): HA 3.953 3.953 4.230 -0.277 RESID 73 (A): CA 54.381 54.381 54.087 0.294 RESID 73 (A): CB 18.135 18.135 19.621 -1.486 RESID 74 (Q): N 114.424 114.424 118.689 -4.265 RESID 74 (Q): HA 4.275 4.275 4.201 0.074 RESID 74 (Q): CA 54.842 54.842 56.253 -1.411 RESID 74 (Q): CB 28.863 28.863 27.507 1.356 RESID 75 (S): N 113.737 113.737 115.762 -2.025 RESID 75 (S): HA 4.222 4.222 4.692 -0.470 RESID 75 (S): CA 58.931 58.931 57.528 1.403 RESID 75 (S): CB 63.641 63.641 65.910 -2.269 RESID 76 (L): N 132.236 132.236 125.306 6.930 RESID 76 (L): HA 4.049 4.049 4.258 -0.209 RESID 76 (L): CA 56.992 56.992 56.489 0.503 RESID 76 (L): CB 41.652 41.652 42.260 -0.608 RESID 77 (A): N 122.734 122.734 121.394 1.340 RESID 77 (A): HA 3.905 3.905 3.875 0.030 RESID 77 (A): CA 54.677 54.677 55.743 -1.066 RESID 77 (A): CB 18.300 18.300 18.104 0.196 RESID 78 (E): N 116.091 116.091 117.050 -0.959 RESID 78 (E): HA 3.849 3.849 4.215 -0.366 RESID 78 (E): CA 58.714 58.714 58.609 0.105 RESID 78 (E): CB 29.120 29.120 28.395 0.725 RESID 79 (K): N 119.239 119.239 117.230 2.009 RESID 79 (K): HA 3.940 3.940 4.222 -0.282 RESID 79 (K): CA 58.657 58.657 57.529 1.128 RESID 79 (K): CB 32.541 32.541 32.570 -0.029 RESID 80 (N): N 114.534 114.534 116.283 -1.749 RESID 80 (N): HA 4.577 4.577 4.703 -0.126 RESID 80 (N): CA 52.937 52.937 53.935 -0.998 RESID 80 (N): CB 38.585 38.585 39.769 -1.184 RESID 81 (A): N 123.795 123.795 122.957 0.838 RESID 81 (A): HA 4.126 4.126 4.211 -0.085 RESID 81 (A): CA 52.384 52.384 52.869 -0.485 RESID 81 (A): CB 19.065 19.065 19.571 -0.506 RESID 82 (Q): N 120.773 120.773 117.166 3.607 RESID 82 (Q): HA 4.246 4.246 4.511 -0.265 RESID 82 (Q): CA 55.792 55.792 54.680 1.112 RESID 82 (Q): CB 28.931 28.931 30.791 -1.860 RESID 83 (V): N 124.751 124.751 120.889 3.862 RESID 83 (V): HA 4.179 4.179 4.376 -0.197 RESID 83 (V): CA 61.998 61.998 61.234 0.763 RESID 83 (V): CB 33.163 33.163 32.913 0.250 RESID 84 (V): N 117.432 117.432 124.588 -7.156 RESID 84 (V): HA 4.637 4.637 4.430 0.207 RESID 84 (V): CA 58.712 58.712 60.953 -2.241 RESID 84 (V): CB 35.158 35.158 33.073 2.085 RESID 85 (L): N 119.969 119.969 121.640 -1.671 RESID 85 (L): HA 4.584 4.584 4.899 -0.315 RESID 85 (L): CA 54.538 54.538 53.869 0.669 RESID 85 (L): CB 42.554 42.554 41.375 1.179 RESID 86 (M): N 120.935 120.935 120.276 0.659 RESID 86 (M): HA 4.493 4.493 4.281 0.212 RESID 86 (M): CA 53.201 53.201 55.374 -2.173 RESID 86 (M): CB 31.619 31.619 32.134 -0.515 RESID 87 (P): HA 4.343 4.343 4.352 -0.009 RESID 87 (P): CA 64.058 64.058 63.862 0.196 RESID 87 (P): CB 31.414 31.414 30.672 0.743 RESID 88 (G): N 113.384 113.384 112.863 0.521 RESID 88 (G): CA 45.567 45.567 45.986 -0.419 RESID 89 (A): N 123.112 123.112 125.134 -2.022 RESID 89 (A): HA 3.863 3.863 4.253 -0.390 RESID 89 (A): CA 55.435 55.435 54.328 1.107 RESID 89 (A): CB 20.206 20.206 18.409 1.797 RESID 90 (R): N 116.517 116.517 118.212 -1.695 RESID 90 (R): HA 3.524 3.524 3.801 -0.277 RESID 90 (R): CA 60.278 60.278 58.828 1.450 RESID 90 (R): CB 29.361 29.361 29.610 -0.249 RESID 91 (E): N 117.674 117.674 119.365 -1.691 RESID 91 (E): HA 3.904 3.904 4.026 -0.122 RESID 91 (E): CA 60.710 60.710 59.672 1.038 RESID 91 (E): CB 28.357 28.357 29.444 -1.087 RESID 92 (V): N 121.435 121.435 119.329 2.106 RESID 92 (V): HA 4.231 4.231 3.898 0.333 RESID 92 (V): CA 65.955 65.955 65.638 0.317 RESID 92 (V): CB 31.110 31.110 31.414 -0.304 RESID 93 (L): N 122.574 122.574 121.007 1.567 RESID 93 (L): HA 3.958 3.958 3.663 0.295 RESID 93 (L): CA 58.084 58.084 58.449 -0.365 RESID 93 (L): CB 40.955 40.955 40.322 0.633 RESID 94 (A): N 118.710 118.710 121.037 -2.327 RESID 94 (A): HA 3.922 3.922 4.267 -0.345 RESID 94 (A): CA 54.930 54.930 55.044 -0.114 RESID 94 (A): CB 18.285 18.285 18.111 0.174 RESID 95 (W): N 121.304 121.304 121.370 -0.066 RESID 95 (W): HA 4.073 4.073 4.159 -0.086 RESID 95 (W): CA 61.147 61.147 61.832 -0.685 RESID 95 (W): CB 27.769 27.769 29.250 -1.482 RESID 96 (A): N 125.853 125.853 120.310 5.543 RESID 96 (A): HA 2.621 2.621 3.043 -0.422 RESID 96 (A): CA 54.953 54.953 54.596 0.357 RESID 96 (A): CB 17.740 17.740 17.522 0.218 RESID 97 (D): N 118.094 118.094 119.437 -1.343 RESID 97 (D): HA 4.162 4.162 4.280 -0.118 RESID 97 (D): CA 57.550 57.550 57.144 0.406 RESID 97 (D): CB 43.189 43.189 40.780 2.409 RESID 98 (E): N 120.130 120.130 119.840 0.290 RESID 98 (E): HA 3.828 3.828 4.025 -0.197 RESID 98 (E): CA 58.620 58.620 58.715 -0.096 RESID 98 (E): CB 29.005 29.005 29.585 -0.580 RESID 99 (S): N 112.957 112.957 112.269 0.688 RESID 99 (S): HA 4.021 4.021 4.228 -0.207 RESID 99 (S): CA 58.908 58.908 58.695 0.213 RESID 99 (S): CB 62.867 62.867 63.215 -0.348 RESID 100 (G): N 108.185 108.185 108.968 -0.783 RESID 100 (G): CA 45.374 45.374 45.527 -0.153 RESID 101 (I): N 123.259 123.259 121.099 2.160 RESID 101 (I): HA 3.415 3.415 3.861 -0.446 RESID 101 (I): CA 61.293 61.293 61.873 -0.580 RESID 101 (I): CB 37.746 37.746 37.335 0.411 RESID 102 (Q): N 128.828 128.828 127.518 1.310 RESID 102 (Q): HA 3.988 3.988 4.031 -0.043 RESID 102 (Q): CA 56.172 56.172 55.439 0.733 RESID 102 (Q): CB 30.265 30.265 27.814 2.451 RESID 103 (Q): N 121.585 121.585 124.138 -2.553 RESID 103 (Q): HA 5.871 5.871 4.600 1.271 RESID 103 (Q): CA 55.881 55.881 56.703 -0.821 RESID 103 (Q): CB 33.253 33.253 29.835 3.418 RESID 104 (F): N 120.327 120.327 119.966 0.361 RESID 104 (F): HA 5.377 5.377 5.453 -0.076 RESID 104 (F): CA 55.957 55.957 56.417 -0.460 RESID 104 (F): CB 44.324 44.324 43.897 0.427 RESID 105 (I): N 120.427 120.427 116.799 3.628 RESID 105 (I): HA 5.277 5.277 5.056 0.221 RESID 105 (I): CA 59.076 59.076 60.594 -1.518 RESID 105 (I): CB 43.036 43.036 42.603 0.433 RESID 106 (Y): N 123.027 123.027 126.867 -3.840 RESID 106 (Y): HA 5.706 5.706 4.953 0.753 RESID 106 (Y): CA 56.801 56.801 56.603 0.198 RESID 106 (Y): CB 38.800 38.800 41.023 -2.224 RESID 107 (T): N 124.164 124.164 121.078 3.086 RESID 107 (T): HA 4.737 4.737 4.444 0.293 RESID 107 (T): CA 57.450 57.450 59.332 -1.882 RESID 107 (T): CB 70.580 70.580 70.110 0.470 RESID 108 (H): CB 29.242 29.242 29.424 -0.181 RESID 109 (K): N 125.156 125.156 120.673 4.483 RESID 109 (K): HA 4.124 4.124 4.300 -0.176 RESID 109 (K): CA 57.887 57.887 56.515 1.372 RESID 109 (K): CB 33.884 33.884 32.882 1.002 RESID 110 (G): N 107.585 107.585 109.398 -1.813 RESID 110 (G): CA 44.252 44.252 44.582 -0.330 RESID 111 (N): N 116.521 116.521 119.144 -2.623 RESID 111 (N): HA 4.577 4.577 4.668 -0.091 RESID 111 (N): CA 55.173 55.173 55.068 0.105 RESID 111 (N): CB 37.272 37.272 38.590 -1.318 RESID 112 (N): N 119.869 119.869 118.495 1.374 RESID 112 (N): HA 4.578 4.578 4.531 0.047 RESID 112 (N): CA 55.348 55.348 55.617 -0.269 RESID 112 (N): CB 35.821 35.821 38.570 -2.749 RESID 113 (A): N 120.951 120.951 123.195 -2.244 RESID 113 (A): HA 3.547 3.547 3.847 -0.300 RESID 113 (A): CA 55.663 55.663 55.184 0.479 RESID 113 (A): CB 18.456 18.456 18.262 0.195 RESID 114 (F): N 112.128 112.128 115.588 -3.460 RESID 114 (F): HA 3.822 3.822 4.209 -0.387 RESID 114 (F): CA 62.380 62.380 61.856 0.524 RESID 114 (F): CB 38.583 38.583 38.191 0.392 RESID 115 (T): N 114.082 114.082 117.687 -3.605 RESID 115 (T): HA 3.789 3.789 3.975 -0.186 RESID 115 (T): CA 65.689 65.689 67.030 -1.341 RESID 115 (T): CB 68.577 68.577 68.665 -0.088 RESID 116 (I): N 121.065 121.065 121.980 -0.915 RESID 116 (I): HA 3.758 3.758 3.619 0.139 RESID 116 (I): CA 64.654 64.654 65.549 -0.895 RESID 116 (I): CB 38.977 38.977 37.523 1.454 RESID 117 (L): N 116.126 116.126 119.820 -3.694 RESID 117 (L): HA 3.735 3.735 3.954 -0.219 RESID 117 (L): CA 57.642 57.642 58.385 -0.743 RESID 117 (L): CB 41.196 41.196 41.489 -0.293 RESID 118 (K): N 119.753 119.753 118.847 0.906 RESID 118 (K): HA 4.260 4.260 4.020 0.240 RESID 118 (K): CA 59.008 59.008 59.560 -0.552 RESID 118 (K): CB 32.072 32.072 32.181 -0.109 RESID 119 (D): N 123.294 123.294 119.534 3.760 RESID 119 (D): HA 4.318 4.318 4.573 -0.255 RESID 119 (D): CA 57.456 57.456 56.436 1.020 RESID 119 (D): CB 39.937 39.937 41.468 -1.531 RESID 120 (L): N 116.265 116.265 117.906 -1.641 RESID 120 (L): HA 4.339 4.339 4.365 -0.026 RESID 120 (L): CA 54.787 54.787 56.136 -1.349 RESID 120 (L): CB 42.807 42.807 43.435 -0.628 RESID 121 (G): N 107.679 107.679 103.968 3.711 RESID 121 (G): CA 46.536 46.536 44.848 1.688 RESID 122 (V): N 106.458 106.458 118.228 -11.770 RESID 122 (V): HA 4.736 4.736 4.577 0.159 RESID 122 (V): CA 59.678 59.678 62.001 -2.323 RESID 122 (V): CB 33.131 33.131 32.354 0.777 RESID 123 (E): N 123.570 123.570 121.008 2.562 RESID 123 (E): HA 3.903 3.903 4.431 -0.528 RESID 123 (E): CA 59.787 59.787 58.585 1.202 RESID 123 (E): CB 28.359 28.359 29.500 -1.141 RESID 124 (S): N 111.925 111.925 115.660 -3.735 RESID 124 (S): HA 4.054 4.054 4.358 -0.304 RESID 124 (S): CA 59.945 59.945 59.715 0.230 RESID 124 (S): CB 62.342 62.342 62.863 -0.521 RESID 125 (Y): N 116.799 116.799 117.819 -1.020 RESID 125 (Y): HA 3.901 3.901 4.009 -0.108 RESID 125 (Y): CA 59.927 59.927 60.138 -0.211 RESID 125 (Y): CB 37.344 37.344 37.910 -0.566 RESID 126 (F): N 114.900 114.900 115.464 -0.564 RESID 126 (F): HA 4.437 4.437 4.846 -0.409 RESID 126 (F): CA 56.868 56.868 56.628 0.240 RESID 126 (F): CB 40.104 40.104 40.301 -0.197 RESID 127 (T): N 123.007 123.007 118.459 4.548 RESID 127 (T): HA 3.890 3.890 4.082 -0.192 RESID 127 (T): CA 66.202 66.202 65.692 0.510 RESID 127 (T): CB 69.043 69.043 69.167 -0.124 RESID 128 (E): N 116.250 116.250 119.897 -3.647 RESID 128 (E): HA 4.632 4.632 4.767 -0.135 RESID 128 (E): CA 57.061 57.061 55.895 1.165 RESID 128 (E): CB 32.666 32.666 32.545 0.121 RESID 129 (I): N 127.170 127.170 124.257 2.913 RESID 129 (I): HA 4.182 4.182 4.715 -0.533 RESID 129 (I): CA 61.410 61.410 60.252 1.158 RESID 129 (I): CB 39.038 39.038 40.297 -1.258 RESID 130 (L): N 128.197 128.197 127.191 1.006 RESID 130 (L): HA 5.085 5.085 4.784 0.301 RESID 130 (L): CA 53.385 53.385 54.162 -0.777 RESID 130 (L): CB 44.029 44.029 42.677 1.352 RESID 131 (T): N 113.134 113.134 111.145 1.989 RESID 131 (T): HA 5.450 5.450 4.807 0.643 RESID 131 (T): CA 59.538 59.538 60.437 -0.899 RESID 131 (T): CB 71.719 71.719 71.047 0.672 RESID 132 (S): N 117.025 117.025 113.945 3.080 RESID 132 (S): HA 4.563 4.563 4.287 0.276 RESID 132 (S): CA 60.584 60.584 60.736 -0.152 RESID 132 (S): CB 62.613 62.613 62.819 -0.206 RESID 133 (Q): N 119.901 119.901 118.812 1.089 RESID 133 (Q): HA 4.420 4.420 4.399 0.022 RESID 133 (Q): CA 55.509 55.509 56.177 -0.668 RESID 133 (Q): CB 29.113 29.113 28.867 0.246 RESID 134 (S): N 115.961 115.961 115.487 0.474 RESID 134 (S): HA 4.290 4.290 4.040 0.250 RESID 134 (S): CA 60.999 60.999 60.221 0.778 RESID 134 (S): CB 63.306 63.306 63.384 -0.078 RESID 135 (G): N 106.469 106.469 107.223 -0.754 RESID 135 (G): CA 45.304 45.304 44.427 0.877 RESID 136 (F): N 119.126 119.126 121.182 -2.056 RESID 136 (F): HA 4.720 4.720 4.341 0.379 RESID 136 (F): CA 56.865 56.865 58.192 -1.327 RESID 136 (F): CB 40.494 40.494 39.248 1.246 RESID 137 (V): N 123.508 123.508 119.303 4.205 RESID 137 (V): HA 3.781 3.781 4.026 -0.245 RESID 137 (V): CA 63.511 63.511 63.868 -0.357 RESID 137 (V): CB 31.403 31.403 32.394 -0.991 RESID 138 (R): N 125.266 125.266 122.650 2.616 RESID 138 (R): HA 4.088 4.088 4.637 -0.549 RESID 138 (R): CA 56.883 56.883 55.379 1.504 RESID 138 (R): CB 31.299 31.299 30.102 1.198 RESID 140 (P): HA 4.171 4.171 4.566 -0.395 RESID 140 (P): CA 63.902 63.902 62.967 0.935 RESID 140 (P): CB 32.508 32.508 32.333 0.175 RESID 141 (S): N 122.628 122.628 116.427 6.201 RESID 141 (S): HA 4.647 4.647 4.803 -0.156 RESID 141 (S): CA 57.046 57.046 56.416 0.630 RESID 141 (S): CB 63.590 63.590 66.269 -2.679 RESID 142 (P): HA 4.530 4.530 4.568 -0.038 RESID 142 (P): CA 63.582 63.582 64.041 -0.459 RESID 142 (P): CB 33.353 33.353 31.995 1.358 RESID 143 (E): N 122.858 122.858 120.168 2.690 RESID 143 (E): HA 3.756 3.756 3.899 -0.143 RESID 143 (E): CA 61.767 61.767 60.364 1.403 RESID 143 (E): CB 30.363 30.363 29.245 1.118 RESID 144 (A): N 119.464 119.464 118.974 0.490 RESID 144 (A): HA 2.565 2.565 2.798 -0.233 RESID 144 (A): CA 54.814 54.814 53.224 1.590 RESID 144 (A): CB 18.091 18.091 16.952 1.139 RESID 145 (A): N 115.442 115.442 122.177 -6.735 RESID 145 (A): HA 3.714 3.714 3.871 -0.157 RESID 145 (A): CA 55.010 55.010 54.552 0.458 RESID 145 (A): CB 17.786 17.786 18.659 -0.873 RESID 146 (T): N 114.397 114.397 116.290 -1.893 RESID 146 (T): HA 3.557 3.557 3.867 -0.310 RESID 146 (T): CA 66.495 66.495 67.582 -1.087 RESID 146 (T): CB 68.300 68.300 68.787 -0.487 RESID 147 (Y): N 119.928 119.928 122.729 -2.801 RESID 147 (Y): HA 4.234 4.234 4.086 0.148 RESID 147 (Y): CA 60.170 60.170 61.527 -1.357 RESID 147 (Y): CB 37.540 37.540 37.956 -0.416 RESID 148 (L): N 120.501 120.501 117.020 3.481 RESID 148 (L): HA 3.527 3.527 3.314 0.212 RESID 148 (L): CA 57.700 57.700 56.691 1.009 RESID 148 (L): CB 42.129 42.129 41.196 0.933 RESID 149 (L): N 117.961 117.961 119.901 -1.940 RESID 149 (L): HA 3.523 3.523 3.888 -0.365 RESID 149 (L): CA 58.605 58.605 57.786 0.819 RESID 149 (L): CB 41.636 41.636 41.374 0.262 RESID 150 (D): N 115.806 115.806 118.389 -2.583 RESID 150 (D): HA 4.273 4.273 4.381 -0.108 RESID 150 (D): CA 56.308 56.308 56.464 -0.156 RESID 150 (D): CB 41.280 41.280 40.415 0.865 RESID 151 (K): N 120.627 120.627 119.307 1.320 RESID 151 (K): HA 3.548 3.548 3.953 -0.405 RESID 151 (K): CA 59.473 59.473 58.737 0.736 RESID 151 (K): CB 32.847 32.847 32.477 0.370 RESID 152 (Y): N 111.882 111.882 117.496 -5.614 RESID 152 (Y): HA 4.338 4.338 4.566 -0.228 RESID 152 (Y): CA 58.205 58.205 56.971 1.234 RESID 152 (Y): CB 37.017 37.017 40.008 -2.991 RESID 153 (Q): N 117.831 117.831 116.562 1.269 RESID 153 (Q): HA 3.935 3.935 3.889 0.046 RESID 153 (Q): CA 56.255 56.255 56.762 -0.507 RESID 153 (Q): CB 25.780 25.780 25.835 -0.055 RESID 154 (L): N 117.373 117.373 120.357 -2.984 RESID 154 (L): HA 4.148 4.148 4.579 -0.431 RESID 154 (L): CA 53.615 53.615 53.443 0.172 RESID 154 (L): CB 41.724 41.724 44.184 -2.460 RESID 155 (N): N 118.564 118.564 118.965 -0.401 RESID 155 (N): HA 4.881 4.881 4.928 -0.047 RESID 155 (N): CA 51.682 51.682 52.577 -0.895 RESID 155 (N): CB 40.198 40.198 40.541 -0.342 RESID 156 (S): N 127.297 127.297 117.173 10.124 RESID 156 (S): HA 3.732 3.732 4.304 -0.572 RESID 156 (S): CA 62.952 62.952 61.743 1.209 RESID 156 (S): CB 62.077 62.077 63.529 -1.452 RESID 157 (D): N 117.391 117.391 118.673 -1.282 RESID 157 (D): HA 4.421 4.421 4.517 -0.096 RESID 157 (D): CA 55.867 55.867 55.930 -0.063 RESID 157 (D): CB 40.399 40.399 41.060 -0.661 RESID 158 (N): N 114.852 114.852 115.245 -0.393 RESID 158 (N): HA 5.069 5.069 5.043 0.026 RESID 158 (N): CA 51.617 51.617 53.206 -1.589 RESID 158 (N): CB 40.756 40.756 38.932 1.823 RESID 159 (T): N 117.228 117.228 116.148 1.080 RESID 159 (T): HA 5.324 5.324 5.437 -0.113 RESID 159 (T): CA 62.577 62.577 61.406 1.171 RESID 159 (T): CB 69.772 69.772 70.948 -1.176 RESID 160 (Y): N 124.030 124.030 125.462 -1.432 RESID 160 (Y): HA 4.612 4.612 4.960 -0.348 RESID 160 (Y): CA 55.231 55.231 56.753 -1.522 RESID 160 (Y): CB 40.746 40.746 40.203 0.543 RESID 161 (Y): N 124.249 124.249 125.305 -1.056 RESID 161 (Y): HA 5.806 5.806 4.717 1.089 RESID 161 (Y): CA 56.462 56.462 55.240 1.222 RESID 161 (Y): CB 40.141 40.141 38.232 1.909 RESID 162 (I): N 131.645 131.645 130.285 1.360 RESID 162 (I): HA 4.972 4.972 4.160 0.812 RESID 162 (I): CA 60.034 60.034 61.786 -1.752 RESID 162 (I): CB 37.221 37.221 36.668 0.553 RESID 163 (G): N 109.681 109.681 113.444 -3.763 RESID 163 (G): CA 45.523 45.523 43.701 1.822 RESID 164 (D): N 113.822 113.822 118.033 -4.211 RESID 164 (D): HA 5.064 5.064 5.091 -0.027 RESID 164 (D): CA 53.345 53.345 53.429 -0.084 RESID 164 (D): CB 41.876 41.876 42.366 -0.490 RESID 165 (R): N 119.576 119.576 119.806 -0.230 RESID 165 (R): HA 5.091 5.091 4.587 0.504 RESID 165 (R): CA 54.305 54.305 54.301 0.004 RESID 165 (R): CB 34.387 34.387 32.884 1.503 RESID 166 (T): N 120.316 120.316 118.825 1.491 RESID 166 (T): HA 3.715 3.715 4.078 -0.363 RESID 166 (T): CA 66.995 66.995 65.257 1.738 RESID 166 (T): CB 67.943 67.943 68.969 -1.026 RESID 167 (L): N 120.408 120.408 119.618 0.790 RESID 167 (L): HA 4.106 4.106 4.124 -0.018 RESID 167 (L): CA 57.541 57.541 57.125 0.416 RESID 167 (L): CB 42.120 42.120 41.068 1.052 RESID 168 (D): N 118.800 118.800 117.757 1.043 RESID 168 (D): HA 4.431 4.431 4.585 -0.154 RESID 168 (D): CA 57.240 57.240 56.701 0.539 RESID 168 (D): CB 40.862 40.862 40.767 0.095 RESID 169 (V): N 119.820 119.820 114.897 4.923 RESID 169 (V): HA 3.620 3.620 4.050 -0.430 RESID 169 (V): CA 65.980 65.980 61.048 4.932 RESID 169 (V): CB 31.171 31.171 32.882 -1.711 RESID 170 (E): N 118.557 118.557 122.449 -3.892 RESID 170 (E): HA 3.749 3.749 4.003 -0.254 RESID 170 (E): CA 59.353 59.353 59.448 -0.095 RESID 170 (E): CB 29.208 29.208 29.813 -0.605 RESID 171 (F): N 119.706 119.706 117.185 2.521 RESID 171 (F): HA 4.400 4.400 4.251 0.149 RESID 171 (F): CA 59.306 59.306 60.393 -1.087 RESID 171 (F): CB 39.393 39.393 37.399 1.994 RESID 172 (A): N 123.752 123.752 122.637 1.115 RESID 172 (A): HA 3.343 3.343 3.865 -0.522 RESID 172 (A): CA 54.638 54.638 54.727 -0.090 RESID 172 (A): CB 18.505 18.505 17.942 0.563 RESID 173 (Q): N 118.543 118.543 117.225 1.318 RESID 173 (Q): HA 3.263 3.263 3.387 -0.124 RESID 173 (Q): CA 58.850 58.850 58.451 0.399 RESID 173 (Q): CB 27.690 27.690 28.301 -0.611 RESID 174 (N): N 118.639 118.639 118.288 0.351 RESID 174 (N): HA 4.259 4.259 4.476 -0.217 RESID 174 (N): CA 54.632 54.632 55.540 -0.908 RESID 174 (N): CB 37.060 37.060 38.490 -1.430 RESID 175 (S): N 113.373 113.373 114.954 -1.581 RESID 175 (S): HA 4.065 4.065 4.429 -0.364 RESID 175 (S): CA 58.692 58.692 59.715 -1.023 RESID 175 (S): CB 63.575 63.575 64.100 -0.525 RESID 176 (G): N 109.599 109.599 109.314 0.285 RESID 176 (G): CA 45.692 45.692 44.983 0.709 RESID 177 (I): N 110.604 110.604 116.122 -5.518 RESID 177 (I): HA 5.041 5.041 4.418 0.623 RESID 177 (I): CA 58.893 58.893 60.601 -1.708 RESID 177 (I): CB 38.635 38.635 39.069 -0.434 RESID 178 (Q): N 117.813 117.813 118.448 -0.635 RESID 178 (Q): HA 4.319 4.319 5.175 -0.856 RESID 178 (Q): CA 54.267 54.267 53.561 0.706 RESID 178 (Q): CB 31.266 31.266 31.093 0.173 RESID 179 (S): N 113.682 113.682 115.568 -1.886 RESID 179 (S): HA 5.601 5.601 5.231 0.370 RESID 179 (S): CA 55.517 55.517 57.082 -1.565 RESID 179 (S): CB 64.547 64.547 66.164 -1.617 RESID 180 (I): N 130.824 130.824 125.422 5.402 RESID 180 (I): HA 4.904 4.904 4.514 0.390 RESID 180 (I): CA 60.730 60.730 60.277 0.453 RESID 180 (I): CB 39.280 39.280 37.984 1.296 RESID 181 (N): N 125.980 125.980 124.377 1.603 RESID 181 (N): HA 5.671 5.671 5.373 0.298 RESID 181 (N): CA 51.075 51.075 50.743 0.332 RESID 181 (N): CB 43.432 43.432 41.123 2.309 RESID 182 (F): N 123.613 123.613 119.696 3.917 RESID 182 (F): HA 5.109 5.109 4.364 0.745 RESID 182 (F): CA 59.022 59.022 61.477 -2.455 RESID 182 (F): CB 40.331 40.331 39.158 1.173 RESID 183 (L): N 122.398 122.398 112.211 10.187 RESID 183 (L): HA 4.400 4.400 4.724 -0.324 RESID 183 (L): CA 53.821 53.821 52.984 0.837 RESID 183 (L): CB 42.719 42.719 44.184 -1.465 RESID 184 (E): N 116.574 116.574 120.068 -3.494 RESID 184 (E): HA 3.940 3.940 4.338 -0.398 RESID 184 (E): CA 55.430 55.430 56.956 -1.526 RESID 184 (E): CB 30.780 30.780 30.614 0.166 RESID 185 (S): N 114.820 114.820 117.240 -2.420 RESID 185 (S): HA 4.601 4.601 4.784 -0.183 RESID 185 (S): CA 56.629 56.629 56.843 -0.214 RESID 185 (S): CB 64.665 64.665 65.535 -0.870 RESID 186 (T): N 115.455 115.455 117.827 -2.372 RESID 186 (T): HA 4.152 4.152 4.425 -0.273 RESID 186 (T): CA 62.539 62.539 62.004 0.535 RESID 186 (T): CB 68.705 68.705 67.065 1.640 RESID 187 (Y): N 123.322 123.322 122.302 1.020 RESID 187 (Y): HA 4.615 4.615 4.569 0.046 RESID 187 (Y): CA 56.240 56.240 56.998 -0.758 RESID 187 (Y): CB 37.176 37.176 40.961 -3.785 RESID 188 (E): N 133.693 133.693 124.957 8.736 RESID 188 (E): HA 3.800 3.800 4.059 -0.259 RESID 188 (E): CA 58.389 58.389 57.158 1.231 RESID 188 (E): CB 28.479 28.479 29.663 -1.184 RESID 189 (G): CA 45.383 45.383 44.292 1.091 RESID 190 (N): N 117.760 117.760 118.582 -0.822 RESID 190 (N): HA 5.371 5.371 5.141 0.230 RESID 190 (N): CA 52.942 52.942 51.452 1.490 RESID 190 (N): CB 42.010 42.010 40.492 1.518 RESID 191 (H): N 125.920 125.920 126.693 -0.773 RESID 191 (H): HA 4.436 4.436 4.737 -0.301 RESID 191 (H): CA 54.051 54.051 55.392 -1.341 RESID 191 (H): CB 28.771 28.771 29.409 -0.638 RESID 192 (R): N 125.626 125.626 125.870 -0.244 RESID 192 (R): HA 5.029 5.029 4.743 0.286 RESID 192 (R): CA 55.781 55.781 57.057 -1.276 RESID 192 (R): CB 30.357 30.357 30.551 -0.194 RESID 193 (I): N 120.996 120.996 120.730 0.266 RESID 193 (I): HA 4.508 4.508 4.537 -0.029 RESID 193 (I): CA 59.286 59.286 59.058 0.228 RESID 193 (I): CB 41.468 41.468 41.108 0.360 RESID 194 (Q): N 116.823 116.823 116.309 0.514 RESID 194 (Q): HA 4.619 4.619 4.860 -0.241 RESID 194 (Q): CA 55.862 55.862 55.559 0.302 RESID 194 (Q): CB 30.379 30.379 30.762 -0.383 RESID 195 (A): N 121.893 121.893 122.156 -0.263 RESID 195 (A): HA 4.649 4.649 4.818 -0.169 RESID 195 (A): CA 50.744 50.744 52.219 -1.475 RESID 195 (A): CB 21.711 21.711 19.982 1.729 RESID 196 (L): N 122.418 122.418 118.774 3.644 RESID 196 (L): HA 3.931 3.931 4.732 -0.801 RESID 196 (L): CA 58.151 58.151 56.088 2.063 RESID 196 (L): CB 40.945 40.945 42.665 -1.720 RESID 197 (A): N 117.953 117.953 122.115 -4.162 RESID 197 (A): HA 3.933 3.933 4.182 -0.249 RESID 197 (A): CA 53.997 53.997 54.581 -0.584 RESID 197 (A): CB 18.263 18.263 17.957 0.306 RESID 198 (D): N 115.994 115.994 118.823 -2.829 RESID 198 (D): HA 4.177 4.177 4.294 -0.117 RESID 198 (D): CA 55.874 55.874 56.419 -0.545 RESID 198 (D): CB 41.095 41.095 39.478 1.617 RESID 199 (I): N 120.350 120.350 119.706 0.644 RESID 199 (I): HA 3.184 3.184 3.673 -0.489 RESID 199 (I): CA 66.489 66.489 64.577 1.912 RESID 199 (I): CB 37.038 37.038 37.860 -0.822 RESID 200 (S): N 111.475 111.475 110.877 0.598 RESID 200 (S): HA 2.845 2.845 3.492 -0.647 RESID 200 (S): CA 60.718 60.718 58.693 2.026 RESID 200 (S): CB 60.653 60.653 61.635 -0.982 RESID 201 (R): N 119.614 119.614 119.470 0.144 RESID 201 (R): HA 3.981 3.981 4.318 -0.337 RESID 201 (R): CA 57.621 57.621 57.297 0.324 RESID 201 (R): CB 29.644 29.644 30.506 -0.862 RESID 202 (I): N 119.347 119.347 121.367 -2.020 RESID 202 (I): HA 3.388 3.388 3.572 -0.184 RESID 202 (I): CA 64.107 64.107 64.803 -0.696 RESID 202 (I): CB 37.519 37.519 37.665 -0.146 RESID 203 (F): N 115.479 115.479 113.504 1.975 RESID 203 (F): HA 4.260 4.260 4.431 -0.171 RESID 203 (F): CA 58.686 58.686 58.362 0.324 RESID 203 (F): CB 40.070 40.070 38.355 1.716 RESID 204 (E): N 120.316 120.316 117.826 2.490 RESID 204 (E): HA 4.385 4.385 4.649 -0.264 RESID 204 (E): CA 56.706 56.706 56.137 0.569 RESID 204 (E): CB 30.363 30.363 30.661 -0.298 RESID 205 (T): N 114.855 114.855 113.230 1.625 RESID 205 (T): HA 4.308 4.308 4.416 -0.108 RESID 205 (T): CA 61.673 61.673 61.938 -0.265 RESID 205 (T): CB 69.606 69.606 68.756 0.850 N HA C CA CB H RESID 3 (K): 1.320 0.092 ----- -0.382 0.871 ----- RESID 4 (T): 3.641 0.169 ----- 0.621 -0.896 ----- RESID 5 (A): -0.916 0.239 ----- -0.242 2.130 ----- RESID 6 (F): -0.664 -0.149 ----- -4.272 -2.195 ----- RESID 7 (I): 4.099 -0.483 ----- -0.473 -2.795 ----- RESID 8 (W): 5.420 -1.439 ----- 1.665 -2.738 ----- RESID 9 (D): -1.144 0.103 ----- -0.538 -0.182 ----- RESID 10 (L): ----- ----- ----- ----- 2.393 ----- RESID 11 (D): ----- -0.402 ----- 1.747 -0.664 ----- RESID 12 (G): 9.310 ----- ----- 0.351 ----- ----- RESID 13 (T): 1.834 -0.370 ----- 1.670 -1.889 ----- RESID 14 (L): -2.767 -0.151 ----- 0.627 1.656 ----- RESID 15 (L): -3.098 -0.169 ----- -1.648 -1.618 ----- RESID 16 (D): -1.854 0.200 ----- -1.282 0.147 ----- RESID 17 (S): -2.395 0.480 ----- -2.793 0.944 ----- RESID 18 (Y): 1.017 0.006 ----- 1.776 -0.942 ----- RESID 19 (E): -0.942 0.090 ----- 0.048 -1.472 ----- RESID 20 (A): 2.689 -0.286 ----- 0.147 -0.099 ----- RESID 21 (I): 0.201 -0.085 ----- -0.542 0.413 ----- RESID 22 (L): 1.240 -0.037 ----- -0.292 -1.299 ----- RESID 23 (S): 2.287 0.080 ----- 0.564 -0.386 ----- RESID 24 (G): 0.485 ----- ----- -0.026 ----- ----- RESID 25 (I): 3.507 -0.389 ----- 0.030 -0.734 ----- RESID 26 (E): 1.693 -0.467 ----- -0.033 -0.021 ----- RESID 27 (E): 1.043 -0.246 ----- 0.369 0.246 ----- RESID 28 (T): 0.079 -0.492 ----- 0.186 -1.149 ----- RESID 29 (F): 0.673 -0.097 ----- -0.586 -3.094 ----- RESID 30 (A): 0.004 0.100 ----- -0.290 -0.735 ----- RESID 31 (Q): -1.043 -0.175 ----- 0.036 -0.910 ----- RESID 32 (F): -1.891 -0.166 ----- 0.435 0.580 ----- RESID 33 (S): -2.907 -0.187 ----- -0.629 -0.764 ----- RESID 34 (I): 0.905 -0.459 ----- 0.399 -0.561 ----- RESID 35 (P): ----- -0.315 ----- 1.283 0.406 ----- RESID 36 (Y): -0.600 0.071 ----- -1.810 1.983 ----- RESID 37 (D): 0.731 -0.248 ----- -0.528 -0.013 ----- RESID 38 (K): -0.119 -0.572 ----- 1.429 1.252 ----- RESID 39 (E): -3.929 -0.062 ----- -1.489 -0.161 ----- RESID 40 (K): 1.294 -0.060 ----- -0.166 0.564 ----- RESID 41 (V): 2.032 -0.107 ----- 0.271 -0.286 ----- RESID 42 (R): 0.644 -0.379 ----- 0.789 0.569 ----- RESID 43 (E): -2.904 0.079 ----- 0.015 0.331 ----- RESID 44 (F): 0.958 -0.311 ----- 0.902 -0.540 ----- RESID 45 (I): -4.226 -0.453 ----- 0.290 0.067 ----- RESID 46 (F): 1.723 -0.014 ----- 0.537 -0.096 ----- RESID 47 (K): 2.646 -0.370 ----- 1.521 -1.833 ----- RESID 48 (Y): 3.381 0.070 ----- -0.584 -3.851 ----- RESID 49 (S): -4.002 -0.086 ----- 0.920 0.557 ----- RESID 50 (V): ----- -0.076 ----- -0.731 -0.867 ----- RESID 51 (Q): 0.810 -0.039 ----- -0.354 -0.848 ----- RESID 52 (D): -4.083 -0.130 ----- -0.238 0.244 ----- RESID 53 (L): 0.180 0.439 ----- -0.625 -0.809 ----- RESID 54 (L): -1.198 0.060 ----- -0.223 -1.423 ----- RESID 55 (V): -1.580 -0.078 ----- -0.023 0.922 ----- RESID 56 (R): 0.668 0.026 ----- -0.058 0.578 ----- RESID 57 (V): -3.087 0.172 ----- -0.325 0.439 ----- RESID 58 (A): -0.071 -0.160 ----- 0.036 -0.547 ----- RESID 59 (E): 0.420 -0.021 ----- 0.270 -0.266 ----- RESID 60 (D): 2.045 -0.172 ----- 1.667 -0.035 ----- RESID 61 (R): -4.153 -0.274 ----- -0.198 -1.710 ----- RESID 62 (N): -0.128 -0.463 ----- 1.010 -1.444 ----- RESID 63 (L): -2.411 -0.162 ----- -0.949 0.397 ----- RESID 64 (D): 1.874 -0.253 ----- -0.702 -2.372 ----- RESID 65 (V): 1.994 -0.118 ----- -1.091 -0.530 ----- RESID 66 (E): 1.870 0.113 ----- -0.435 -0.382 ----- RESID 67 (V): 0.162 -0.053 ----- 0.018 -0.300 ----- RESID 68 (L): -1.569 -0.118 ----- 1.193 1.865 ----- RESID 69 (N): -1.434 -0.117 ----- -0.529 0.204 ----- RESID 70 (Q): 2.044 -0.224 ----- 0.237 -0.573 ----- RESID 71 (V): -0.177 -0.268 ----- -0.149 0.079 ----- RESID 72 (R): 2.993 -0.208 ----- 0.854 -0.277 ----- RESID 73 (A): -0.233 -0.277 ----- 0.294 -1.486 ----- RESID 74 (Q): -4.265 0.074 ----- -1.411 1.356 ----- RESID 75 (S): -2.025 -0.470 ----- 1.403 -2.269 ----- RESID 76 (L): 6.930 -0.209 ----- 0.503 -0.608 ----- RESID 77 (A): 1.340 0.030 ----- -1.066 0.196 ----- RESID 78 (E): -0.959 -0.366 ----- 0.105 0.725 ----- RESID 79 (K): 2.009 -0.282 ----- 1.128 -0.029 ----- RESID 80 (N): -1.749 -0.126 ----- -0.998 -1.184 ----- RESID 81 (A): 0.838 -0.085 ----- -0.485 -0.506 ----- RESID 82 (Q): 3.607 -0.265 ----- 1.112 -1.860 ----- RESID 83 (V): 3.862 -0.197 ----- 0.763 0.250 ----- RESID 84 (V): -7.156 0.207 ----- -2.241 2.085 ----- RESID 85 (L): -1.671 -0.315 ----- 0.669 1.179 ----- RESID 86 (M): 0.659 0.212 ----- -2.173 -0.515 ----- RESID 87 (P): ----- -0.009 ----- 0.196 0.743 ----- RESID 88 (G): 0.521 ----- ----- -0.419 ----- ----- RESID 89 (A): -2.022 -0.390 ----- 1.107 1.797 ----- RESID 90 (R): -1.695 -0.277 ----- 1.450 -0.249 ----- RESID 91 (E): -1.691 -0.122 ----- 1.038 -1.087 ----- RESID 92 (V): 2.106 0.333 ----- 0.317 -0.304 ----- RESID 93 (L): 1.567 0.295 ----- -0.365 0.633 ----- RESID 94 (A): -2.327 -0.345 ----- -0.114 0.174 ----- RESID 95 (W): -0.066 -0.086 ----- -0.685 -1.482 ----- RESID 96 (A): 5.543 -0.422 ----- 0.357 0.218 ----- RESID 97 (D): -1.343 -0.118 ----- 0.406 2.409 ----- RESID 98 (E): 0.290 -0.197 ----- -0.096 -0.580 ----- RESID 99 (S): 0.688 -0.207 ----- 0.213 -0.348 ----- RESID 100 (G): -0.783 ----- ----- -0.153 ----- ----- RESID 101 (I): 2.160 -0.446 ----- -0.580 0.411 ----- RESID 102 (Q): 1.310 -0.043 ----- 0.733 2.451 ----- RESID 103 (Q): -2.553 1.271 ----- -0.821 3.418 ----- RESID 104 (F): 0.361 -0.076 ----- -0.460 0.427 ----- RESID 105 (I): 3.628 0.221 ----- -1.518 0.433 ----- RESID 106 (Y): -3.840 0.753 ----- 0.198 -2.224 ----- RESID 107 (T): 3.086 0.293 ----- -1.882 0.470 ----- RESID 108 (H): ----- ----- ----- ----- -0.181 ----- RESID 109 (K): 4.483 -0.176 ----- 1.372 1.002 ----- RESID 110 (G): -1.813 ----- ----- -0.330 ----- ----- RESID 111 (N): -2.623 -0.091 ----- 0.105 -1.318 ----- RESID 112 (N): 1.374 0.047 ----- -0.269 -2.749 ----- RESID 113 (A): -2.244 -0.300 ----- 0.479 0.195 ----- RESID 114 (F): -3.460 -0.387 ----- 0.524 0.392 ----- RESID 115 (T): -3.605 -0.186 ----- -1.341 -0.088 ----- RESID 116 (I): -0.915 0.139 ----- -0.895 1.454 ----- RESID 117 (L): -3.694 -0.219 ----- -0.743 -0.293 ----- RESID 118 (K): 0.906 0.240 ----- -0.552 -0.109 ----- RESID 119 (D): 3.760 -0.255 ----- 1.020 -1.531 ----- RESID 120 (L): -1.641 -0.026 ----- -1.349 -0.628 ----- RESID 121 (G): 3.711 ----- ----- 1.688 ----- ----- RESID 122 (V): -11.770 0.159 ----- -2.323 0.777 ----- RESID 123 (E): 2.562 -0.528 ----- 1.202 -1.141 ----- RESID 124 (S): -3.735 -0.304 ----- 0.230 -0.521 ----- RESID 125 (Y): -1.020 -0.108 ----- -0.211 -0.566 ----- RESID 126 (F): -0.564 -0.409 ----- 0.240 -0.197 ----- RESID 127 (T): 4.548 -0.192 ----- 0.510 -0.124 ----- RESID 128 (E): -3.647 -0.135 ----- 1.165 0.121 ----- RESID 129 (I): 2.913 -0.533 ----- 1.158 -1.258 ----- RESID 130 (L): 1.006 0.301 ----- -0.777 1.352 ----- RESID 131 (T): 1.989 0.643 ----- -0.899 0.672 ----- RESID 132 (S): 3.080 0.276 ----- -0.152 -0.206 ----- RESID 133 (Q): 1.089 0.022 ----- -0.668 0.246 ----- RESID 134 (S): 0.474 0.250 ----- 0.778 -0.078 ----- RESID 135 (G): -0.754 ----- ----- 0.877 ----- ----- RESID 136 (F): -2.056 0.379 ----- -1.327 1.246 ----- RESID 137 (V): 4.205 -0.245 ----- -0.357 -0.991 ----- RESID 138 (R): 2.616 -0.549 ----- 1.504 1.198 ----- RESID 140 (P): ----- -0.395 ----- 0.935 0.175 ----- RESID 141 (S): 6.201 -0.156 ----- 0.630 -2.679 ----- RESID 142 (P): ----- -0.038 ----- -0.459 1.358 ----- RESID 143 (E): 2.690 -0.143 ----- 1.403 1.118 ----- RESID 144 (A): 0.490 -0.233 ----- 1.590 1.139 ----- RESID 145 (A): -6.735 -0.157 ----- 0.458 -0.873 ----- RESID 146 (T): -1.893 -0.310 ----- -1.087 -0.487 ----- RESID 147 (Y): -2.801 0.148 ----- -1.357 -0.416 ----- RESID 148 (L): 3.481 0.212 ----- 1.009 0.933 ----- RESID 149 (L): -1.940 -0.365 ----- 0.819 0.262 ----- RESID 150 (D): -2.583 -0.108 ----- -0.156 0.865 ----- RESID 151 (K): 1.320 -0.405 ----- 0.736 0.370 ----- RESID 152 (Y): -5.614 -0.228 ----- 1.234 -2.991 ----- RESID 153 (Q): 1.269 0.046 ----- -0.507 -0.055 ----- RESID 154 (L): -2.984 -0.431 ----- 0.172 -2.460 ----- RESID 155 (N): -0.401 -0.047 ----- -0.895 -0.342 ----- RESID 156 (S): 10.124 -0.572 ----- 1.209 -1.452 ----- RESID 157 (D): -1.282 -0.096 ----- -0.063 -0.661 ----- RESID 158 (N): -0.393 0.026 ----- -1.589 1.823 ----- RESID 159 (T): 1.080 -0.113 ----- 1.171 -1.176 ----- RESID 160 (Y): -1.432 -0.348 ----- -1.522 0.543 ----- RESID 161 (Y): -1.056 1.089 ----- 1.222 1.909 ----- RESID 162 (I): 1.360 0.812 ----- -1.752 0.553 ----- RESID 163 (G): -3.763 ----- ----- 1.822 ----- ----- RESID 164 (D): -4.211 -0.027 ----- -0.084 -0.490 ----- RESID 165 (R): -0.230 0.504 ----- 0.004 1.503 ----- RESID 166 (T): 1.491 -0.363 ----- 1.738 -1.026 ----- RESID 167 (L): 0.790 -0.018 ----- 0.416 1.052 ----- RESID 168 (D): 1.043 -0.154 ----- 0.539 0.095 ----- RESID 169 (V): 4.923 -0.430 ----- 4.932 -1.711 ----- RESID 170 (E): -3.892 -0.254 ----- -0.095 -0.605 ----- RESID 171 (F): 2.521 0.149 ----- -1.087 1.994 ----- RESID 172 (A): 1.115 -0.522 ----- -0.090 0.563 ----- RESID 173 (Q): 1.318 -0.124 ----- 0.399 -0.611 ----- RESID 174 (N): 0.351 -0.217 ----- -0.908 -1.430 ----- RESID 175 (S): -1.581 -0.364 ----- -1.023 -0.525 ----- RESID 176 (G): 0.285 ----- ----- 0.709 ----- ----- RESID 177 (I): -5.518 0.623 ----- -1.708 -0.434 ----- RESID 178 (Q): -0.635 -0.856 ----- 0.706 0.173 ----- RESID 179 (S): -1.886 0.370 ----- -1.565 -1.617 ----- RESID 180 (I): 5.402 0.390 ----- 0.453 1.296 ----- RESID 181 (N): 1.603 0.298 ----- 0.332 2.309 ----- RESID 182 (F): 3.917 0.745 ----- -2.455 1.173 ----- RESID 183 (L): 10.187 -0.324 ----- 0.837 -1.465 ----- RESID 184 (E): -3.494 -0.398 ----- -1.526 0.166 ----- RESID 185 (S): -2.420 -0.183 ----- -0.214 -0.870 ----- RESID 186 (T): -2.372 -0.273 ----- 0.535 1.640 ----- RESID 187 (Y): 1.020 0.046 ----- -0.758 -3.785 ----- RESID 188 (E): 8.736 -0.259 ----- 1.231 -1.184 ----- RESID 189 (G): ----- ----- ----- 1.091 ----- ----- RESID 190 (N): -0.822 0.230 ----- 1.490 1.518 ----- RESID 191 (H): -0.773 -0.301 ----- -1.341 -0.638 ----- RESID 192 (R): -0.244 0.286 ----- -1.276 -0.194 ----- RESID 193 (I): 0.266 -0.029 ----- 0.228 0.360 ----- RESID 194 (Q): 0.514 -0.241 ----- 0.302 -0.383 ----- RESID 195 (A): -0.263 -0.169 ----- -1.475 1.729 ----- RESID 196 (L): 3.644 -0.801 ----- 2.063 -1.720 ----- RESID 197 (A): -4.162 -0.249 ----- -0.584 0.306 ----- RESID 198 (D): -2.829 -0.117 ----- -0.545 1.617 ----- RESID 199 (I): 0.644 -0.489 ----- 1.912 -0.822 ----- RESID 200 (S): 0.598 -0.647 ----- 2.026 -0.982 ----- RESID 201 (R): 0.144 -0.337 ----- 0.324 -0.862 ----- RESID 202 (I): -2.020 -0.184 ----- -0.696 -0.146 ----- RESID 203 (F): 1.975 -0.171 ----- 0.324 1.716 ----- RESID 204 (E): 2.490 -0.264 ----- 0.569 -0.298 ----- RESID 205 (T): 1.625 -0.108 ----- -0.265 0.850 ----- DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 194 Average Difference: -0.151 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 202 Average Difference: 0.109 +/- 0.327 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: 1.082 ppm Count: 201 Average Difference: -0.031 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 193 Average Difference: 0.146 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 122.066 -1.252 RESID 2 (Q): HA 4.247 4.247 4.293 -0.046 RESID 2 (Q): CA 55.830 55.830 56.120 -0.290 RESID 2 (Q): CB 29.136 29.136 29.122 0.014 RESID 3 (K): N 122.403 122.403 122.548 -0.145 RESID 3 (K): HA 4.184 4.184 3.959 0.225 RESID 3 (K): CA 56.803 56.803 57.054 -0.251 RESID 3 (K): CB 32.088 32.088 31.167 0.921 RESID 4 (T): N 122.564 122.564 114.304 8.260 RESID 4 (T): HA 5.060 5.060 4.760 0.300 RESID 4 (T): CA 62.390 62.390 63.356 -0.966 RESID 4 (T): CB 70.750 70.750 69.745 1.005 RESID 5 (A): N 127.062 127.062 127.198 -0.136 RESID 5 (A): HA 5.577 5.577 5.251 0.326 RESID 5 (A): CA 50.324 50.324 50.706 -0.382 RESID 5 (A): CB 24.441 24.441 22.980 1.461 RESID 6 (F): N 121.363 121.363 119.716 1.647 RESID 6 (F): HA 5.576 5.576 5.709 -0.133 RESID 6 (F): CA 51.706 51.706 55.659 -3.953 RESID 6 (F): CB 41.224 41.224 44.198 -2.974 RESID 7 (I): N 123.065 123.065 119.306 3.759 RESID 7 (I): HA 4.560 4.560 4.965 -0.405 RESID 7 (I): CA 59.953 59.953 60.844 -0.891 RESID 7 (I): CB 39.488 39.488 41.553 -2.065 RESID 8 (W): N 127.163 127.163 125.139 2.024 RESID 8 (W): HA 4.349 4.349 5.348 -0.999 RESID 8 (W): CA 58.419 58.419 56.473 1.946 RESID 8 (W): CB 30.679 30.679 33.157 -2.478 RESID 9 (D): N 119.770 119.770 116.477 3.293 RESID 9 (D): HA 5.008 5.008 5.305 -0.297 RESID 9 (D): CA 52.650 52.650 52.904 -0.254 RESID 9 (D): CB 42.458 42.458 43.948 -1.490 RESID 10 (L): CB 44.069 44.069 43.569 0.499 RESID 11 (D): HA 4.170 4.170 4.797 -0.627 RESID 11 (D): CA 57.210 57.210 55.603 1.607 RESID 11 (D): CB 40.580 40.580 42.267 -1.687 RESID 12 (G): N 113.460 113.460 104.166 9.294 RESID 12 (G): CA 45.817 45.817 45.953 -0.136 RESID 13 (T): N 114.900 114.900 113.238 1.662 RESID 13 (T): HA 4.280 4.280 4.539 -0.259 RESID 13 (T): CA 64.702 64.702 62.789 1.913 RESID 13 (T): CB 68.325 68.325 70.249 -1.923 RESID 14 (L): N 115.127 115.127 119.282 -4.155 RESID 14 (L): HA 4.319 4.319 4.508 -0.189 RESID 14 (L): CA 55.551 55.551 55.641 -0.090 RESID 14 (L): CB 45.022 45.022 43.780 1.242 RESID 15 (L): N 114.497 114.497 116.788 -2.291 RESID 15 (L): HA 4.555 4.555 4.872 -0.317 RESID 15 (L): CA 52.747 52.747 52.742 0.005 RESID 15 (L): CB 43.387 43.387 43.923 -0.536 RESID 16 (D): N 124.003 124.003 121.188 2.815 RESID 16 (D): HA 4.981 4.981 4.608 0.373 RESID 16 (D): CA 52.322 52.322 52.703 -0.381 RESID 16 (D): CB 39.475 39.475 39.045 0.430 RESID 17 (S): N 114.347 114.347 114.976 -0.629 RESID 17 (S): HA 4.745 4.745 4.445 0.300 RESID 17 (S): CA 57.390 57.390 59.235 -1.845 RESID 17 (S): CB 63.756 63.756 63.164 0.592 RESID 18 (Y): N 122.052 122.052 121.398 0.654 RESID 18 (Y): HA 4.213 4.213 4.232 -0.019 RESID 18 (Y): CA 63.037 63.037 59.707 3.330 RESID 18 (Y): CB 36.913 36.913 37.387 -0.474 RESID 19 (E): N 118.110 118.110 120.048 -1.938 RESID 19 (E): HA 4.022 4.022 4.004 0.018 RESID 19 (E): CA 59.617 59.617 59.203 0.414 RESID 19 (E): CB 28.225 28.225 29.358 -1.133 RESID 20 (A): N 123.891 123.891 120.295 3.596 RESID 20 (A): HA 3.855 3.855 4.169 -0.314 RESID 20 (A): CA 55.197 55.197 54.434 0.763 RESID 20 (A): CB 18.324 18.324 18.272 0.052 RESID 21 (I): N 119.273 119.273 117.026 2.247 RESID 21 (I): HA 3.585 3.585 3.893 -0.308 RESID 21 (I): CA 64.297 64.297 63.356 0.941 RESID 21 (I): CB 38.337 38.337 38.926 -0.589 RESID 22 (L): N 121.307 121.307 121.926 -0.619 RESID 22 (L): HA 3.875 3.875 3.874 0.001 RESID 22 (L): CA 58.470 58.470 58.899 -0.429 RESID 22 (L): CB 39.871 39.871 41.668 -1.797 RESID 23 (S): N 116.237 116.237 113.293 2.944 RESID 23 (S): HA 4.085 4.085 4.197 -0.112 RESID 23 (S): CA 62.551 62.551 61.489 1.062 RESID 23 (S): CB 62.334 62.334 62.987 -0.653 RESID 24 (G): N 109.813 109.813 110.153 -0.340 RESID 24 (G): CA 46.744 46.744 46.912 -0.168 RESID 25 (I): N 125.721 125.721 122.529 3.192 RESID 25 (I): HA 3.208 3.208 3.748 -0.540 RESID 25 (I): CA 65.163 65.163 64.705 0.458 RESID 25 (I): CB 36.781 36.781 37.661 -0.880 RESID 26 (E): N 122.409 122.409 119.506 2.903 RESID 26 (E): HA 2.424 2.424 2.778 -0.354 RESID 26 (E): CA 59.967 59.967 59.148 0.819 RESID 26 (E): CB 28.857 28.857 28.637 0.220 RESID 27 (E): N 118.448 118.448 118.671 -0.223 RESID 27 (E): HA 3.916 3.916 4.122 -0.206 RESID 27 (E): CA 59.390 59.390 59.202 0.188 RESID 27 (E): CB 29.837 29.837 29.663 0.174 RESID 28 (T): N 117.810 117.810 117.672 0.138 RESID 28 (T): HA 3.778 3.778 4.183 -0.405 RESID 28 (T): CA 67.418 67.418 67.364 0.054 RESID 28 (T): CB 68.057 68.057 68.953 -0.896 RESID 29 (F): N 121.353 121.353 120.054 1.299 RESID 29 (F): HA 4.223 4.223 4.292 -0.069 RESID 29 (F): CA 59.329 59.329 60.886 -1.557 RESID 29 (F): CB 34.988 34.988 38.424 -3.436 RESID 30 (A): N 121.612 121.612 121.633 -0.021 RESID 30 (A): HA 4.190 4.190 4.062 0.128 RESID 30 (A): CA 55.066 55.066 54.936 0.130 RESID 30 (A): CB 17.523 17.523 18.220 -0.697 RESID 31 (Q): N 117.110 117.110 118.402 -1.292 RESID 31 (Q): HA 3.850 3.850 3.995 -0.145 RESID 31 (Q): CA 58.169 58.169 58.147 0.022 RESID 31 (Q): CB 27.732 27.732 28.845 -1.113 RESID 32 (F): N 114.473 114.473 116.356 -1.883 RESID 32 (F): HA 4.551 4.551 4.676 -0.125 RESID 32 (F): CA 57.540 57.540 57.313 0.227 RESID 32 (F): CB 40.387 40.387 39.423 0.964 RESID 33 (S): N 113.652 113.652 115.690 -2.038 RESID 33 (S): HA 3.925 3.925 4.109 -0.184 RESID 33 (S): CA 58.846 58.846 59.579 -0.733 RESID 33 (S): CB 61.052 61.052 61.916 -0.865 RESID 34 (I): N 122.257 122.257 121.892 0.365 RESID 34 (I): HA 3.970 3.970 4.440 -0.470 RESID 34 (I): CA 58.227 58.227 58.239 -0.012 RESID 34 (I): CB 39.020 39.020 38.663 0.357 RESID 35 (P): HA 4.158 4.158 4.422 -0.264 RESID 35 (P): CA 63.986 63.986 62.892 1.094 RESID 35 (P): CB 31.901 31.901 31.365 0.536 RESID 36 (Y): N 125.280 125.280 125.252 0.028 RESID 36 (Y): HA 4.652 4.652 4.402 0.250 RESID 36 (Y): CA 57.238 57.238 58.592 -1.354 RESID 36 (Y): CB 41.453 41.453 39.633 1.820 RESID 37 (D): N 130.120 130.120 124.814 5.306 RESID 37 (D): HA 4.441 4.441 4.712 -0.271 RESID 37 (D): CA 51.992 51.992 53.597 -1.605 RESID 37 (D): CB 42.016 42.016 43.474 -1.458 RESID 38 (K): N 125.978 125.978 125.980 -0.002 RESID 38 (K): HA 3.144 3.144 3.744 -0.600 RESID 38 (K): CA 60.355 60.355 59.407 0.948 RESID 38 (K): CB 33.554 33.554 32.633 0.921 RESID 39 (E): N 114.411 114.411 118.412 -4.001 RESID 39 (E): HA 3.944 3.944 3.916 0.028 RESID 39 (E): CA 58.622 58.622 60.268 -1.646 RESID 39 (E): CB 28.674 28.674 28.841 -0.167 RESID 40 (K): N 120.252 120.252 117.015 3.237 RESID 40 (K): HA 4.037 4.037 4.175 -0.138 RESID 40 (K): CA 58.647 58.647 58.285 0.362 RESID 40 (K): CB 32.272 32.272 31.768 0.504 RESID 41 (V): N 122.149 122.149 120.743 1.406 RESID 41 (V): HA 3.477 3.477 3.719 -0.242 RESID 41 (V): CA 67.209 67.209 65.548 1.661 RESID 41 (V): CB 30.955 30.955 30.803 0.152 RESID 42 (R): N 120.182 120.182 119.589 0.593 RESID 42 (R): HA 3.528 3.528 3.985 -0.457 RESID 42 (R): CA 60.002 60.002 59.597 0.404 RESID 42 (R): CB 29.920 29.920 29.525 0.395 RESID 43 (E): N 115.453 115.453 119.794 -4.341 RESID 43 (E): HA 3.850 3.850 4.014 -0.164 RESID 43 (E): CA 59.047 59.047 59.161 -0.114 RESID 43 (E): CB 29.688 29.688 29.527 0.161 RESID 44 (F): N 119.694 119.694 121.043 -1.349 RESID 44 (F): HA 4.131 4.131 4.392 -0.261 RESID 44 (F): CA 62.113 62.113 61.542 0.571 RESID 44 (F): CB 39.815 39.815 39.585 0.230 RESID 45 (I): N 113.389 113.389 116.605 -3.216 RESID 45 (I): HA 3.892 3.892 4.253 -0.361 RESID 45 (I): CA 64.764 64.764 63.951 0.813 RESID 45 (I): CB 37.783 37.783 37.108 0.675 RESID 46 (F): N 119.349 119.349 120.017 -0.668 RESID 46 (F): HA 4.249 4.249 4.601 -0.352 RESID 46 (F): CA 59.203 59.203 60.552 -1.349 RESID 46 (F): CB 38.529 38.529 39.316 -0.787 RESID 47 (K): N 119.458 119.458 117.446 2.012 RESID 47 (K): HA 3.793 3.793 4.164 -0.371 RESID 47 (K): CA 58.171 58.171 57.001 1.170 RESID 47 (K): CB 33.615 33.615 35.243 -1.628 RESID 48 (Y): N 119.211 119.211 116.143 3.068 RESID 48 (Y): HA 4.640 4.640 4.657 -0.017 RESID 48 (Y): CA 56.263 56.263 56.253 0.010 RESID 48 (Y): CB 36.947 36.947 41.235 -4.288 RESID 49 (S): N 110.613 110.613 114.374 -3.761 RESID 49 (S): HA 4.790 4.790 4.838 -0.048 RESID 49 (S): CA 57.955 57.955 55.829 2.126 RESID 49 (S): CB 65.271 65.271 64.833 0.438 RESID 50 (V): HA 3.689 3.689 3.852 -0.163 RESID 50 (V): CA 66.710 66.710 65.632 1.077 RESID 50 (V): CB 31.236 31.236 31.542 -0.306 RESID 51 (Q): N 120.020 120.020 120.685 -0.665 RESID 51 (Q): HA 3.907 3.907 3.901 0.006 RESID 51 (Q): CA 59.509 59.509 59.544 -0.035 RESID 51 (Q): CB 27.360 27.360 28.051 -0.691 RESID 52 (D): N 116.384 116.384 120.117 -3.733 RESID 52 (D): HA 4.307 4.307 4.476 -0.169 RESID 52 (D): CA 57.493 57.493 56.987 0.506 RESID 52 (D): CB 40.877 40.877 40.821 0.056 RESID 53 (L): N 121.833 121.833 121.444 0.389 RESID 53 (L): HA 3.636 3.636 3.174 0.462 RESID 53 (L): CA 57.677 57.677 57.945 -0.268 RESID 53 (L): CB 40.864 40.864 41.379 -0.515 RESID 54 (L): N 117.282 117.282 118.551 -1.269 RESID 54 (L): HA 3.877 3.877 3.766 0.111 RESID 54 (L): CA 57.851 57.851 57.865 -0.014 RESID 54 (L): CB 40.004 40.004 41.354 -1.350 RESID 55 (V): N 118.307 118.307 120.035 -1.728 RESID 55 (V): HA 3.436 3.436 3.503 -0.067 RESID 55 (V): CA 66.618 66.618 66.930 -0.312 RESID 55 (V): CB 31.999 31.999 31.273 0.726 RESID 56 (R): N 119.881 119.881 118.335 1.546 RESID 56 (R): HA 3.982 3.982 4.013 -0.031 RESID 56 (R): CA 58.609 58.609 58.077 0.532 RESID 56 (R): CB 29.933 29.933 29.148 0.785 RESID 57 (V): N 115.815 115.815 118.212 -2.397 RESID 57 (V): HA 3.730 3.730 3.839 -0.109 RESID 57 (V): CA 64.976 64.976 64.329 0.647 RESID 57 (V): CB 31.216 31.216 31.820 -0.604 RESID 58 (A): N 122.132 122.132 122.243 -0.111 RESID 58 (A): HA 3.640 3.640 3.725 -0.085 RESID 58 (A): CA 55.345 55.345 55.342 0.003 RESID 58 (A): CB 17.556 17.556 17.923 -0.367 RESID 59 (E): N 117.496 117.496 116.537 0.959 RESID 59 (E): HA 4.004 4.004 4.068 -0.064 RESID 59 (E): CA 58.871 58.871 58.195 0.676 RESID 59 (E): CB 29.244 29.244 29.512 -0.268 RESID 60 (D): N 118.807 118.807 117.459 1.348 RESID 60 (D): HA 4.298 4.298 4.446 -0.148 RESID 60 (D): CA 56.881 56.881 55.445 1.436 RESID 60 (D): CB 41.121 41.121 41.256 -0.135 RESID 61 (R): N 114.261 114.261 118.310 -4.049 RESID 61 (R): HA 4.312 4.312 4.593 -0.281 RESID 61 (R): CA 54.130 54.130 54.251 -0.121 RESID 61 (R): CB 29.993 29.993 31.932 -1.939 RESID 62 (N): N 117.542 117.542 117.625 -0.083 RESID 62 (N): HA 4.329 4.329 4.752 -0.423 RESID 62 (N): CA 54.228 54.228 53.534 0.694 RESID 62 (N): CB 36.795 36.795 38.407 -1.611 RESID 63 (L): N 117.915 117.915 119.707 -1.792 RESID 63 (L): HA 4.536 4.536 4.651 -0.115 RESID 63 (L): CA 52.588 52.588 53.529 -0.941 RESID 63 (L): CB 45.196 45.196 44.250 0.946 RESID 64 (D): N 120.276 120.276 118.659 1.617 RESID 64 (D): HA 4.585 4.585 4.738 -0.153 RESID 64 (D): CA 52.711 52.711 52.711 0.000 RESID 64 (D): CB 41.699 41.699 43.700 -2.001 RESID 65 (V): N 128.221 128.221 125.566 2.655 RESID 65 (V): HA 3.408 3.408 3.675 -0.267 RESID 65 (V): CA 65.238 65.238 64.874 0.364 RESID 65 (V): CB 31.564 31.564 32.451 -0.887 RESID 66 (E): N 120.317 120.317 118.085 2.232 RESID 66 (E): HA 4.119 4.119 3.942 0.177 RESID 66 (E): CA 58.740 58.740 59.265 -0.525 RESID 66 (E): CB 28.611 28.611 29.538 -0.927 RESID 67 (V): N 120.128 120.128 119.408 0.720 RESID 67 (V): HA 3.704 3.704 3.817 -0.113 RESID 67 (V): CA 65.671 65.671 65.454 0.217 RESID 67 (V): CB 31.416 31.416 31.812 -0.396 RESID 68 (L): N 118.223 118.223 121.042 -2.819 RESID 68 (L): HA 3.720 3.720 3.815 -0.095 RESID 68 (L): CA 58.337 58.337 58.399 -0.062 RESID 68 (L): CB 41.701 41.701 41.090 0.611 RESID 69 (N): N 115.822 115.822 115.413 0.409 RESID 69 (N): HA 4.258 4.258 4.337 -0.079 RESID 69 (N): CA 55.971 55.971 55.729 0.242 RESID 69 (N): CB 38.425 38.425 38.178 0.247 RESID 70 (Q): N 121.411 121.411 117.884 3.527 RESID 70 (Q): HA 4.012 4.012 4.324 -0.312 RESID 70 (Q): CA 58.849 58.849 57.381 1.468 RESID 70 (Q): CB 28.149 28.149 29.343 -1.194 RESID 71 (V): N 120.434 120.434 121.608 -1.174 RESID 71 (V): HA 3.613 3.613 3.779 -0.166 RESID 71 (V): CA 66.367 66.367 66.037 0.330 RESID 71 (V): CB 31.585 31.585 31.279 0.306 RESID 72 (R): N 122.174 122.174 120.010 2.164 RESID 72 (R): HA 3.834 3.834 4.054 -0.220 RESID 72 (R): CA 59.718 59.718 58.616 1.102 RESID 72 (R): CB 30.068 30.068 29.965 0.103 RESID 73 (A): N 120.614 120.614 118.933 1.681 RESID 73 (A): HA 3.953 3.953 4.418 -0.465 RESID 73 (A): CA 54.381 54.381 52.554 1.827 RESID 73 (A): CB 18.135 18.135 20.052 -1.917 RESID 74 (Q): N 114.424 114.424 118.141 -3.717 RESID 74 (Q): HA 4.275 4.275 4.520 -0.245 RESID 74 (Q): CA 54.842 54.842 54.946 -0.104 RESID 74 (Q): CB 28.863 28.863 28.259 0.604 RESID 75 (S): N 113.737 113.737 116.603 -2.866 RESID 75 (S): HA 4.222 4.222 4.870 -0.648 RESID 75 (S): CA 58.931 58.931 57.457 1.474 RESID 75 (S): CB 63.641 63.641 66.471 -2.830 RESID 76 (L): N 132.236 132.236 121.032 11.204 RESID 76 (L): HA 4.049 4.049 4.631 -0.582 RESID 76 (L): CA 56.992 56.992 55.992 1.000 RESID 76 (L): CB 41.652 41.652 42.993 -1.341 RESID 77 (A): N 122.734 122.734 120.568 2.166 RESID 77 (A): HA 3.905 3.905 3.993 -0.088 RESID 77 (A): CA 54.677 54.677 55.531 -0.854 RESID 77 (A): CB 18.300 18.300 18.308 -0.008 RESID 78 (E): N 116.091 116.091 117.966 -1.875 RESID 78 (E): HA 3.849 3.849 4.157 -0.308 RESID 78 (E): CA 58.714 58.714 58.893 -0.179 RESID 78 (E): CB 29.120 29.120 28.504 0.616 RESID 79 (K): N 119.239 119.239 116.748 2.491 RESID 79 (K): HA 3.940 3.940 4.221 -0.281 RESID 79 (K): CA 58.657 58.657 57.928 0.729 RESID 79 (K): CB 32.541 32.541 32.410 0.131 RESID 80 (N): N 114.534 114.534 117.070 -2.536 RESID 80 (N): HA 4.577 4.577 4.564 0.013 RESID 80 (N): CA 52.937 52.937 55.032 -2.095 RESID 80 (N): CB 38.585 38.585 39.313 -0.728 RESID 81 (A): N 123.795 123.795 122.338 1.457 RESID 81 (A): HA 4.126 4.126 4.260 -0.134 RESID 81 (A): CA 52.384 52.384 52.660 -0.276 RESID 81 (A): CB 19.065 19.065 19.989 -0.924 RESID 82 (Q): N 120.773 120.773 117.505 3.268 RESID 82 (Q): HA 4.246 4.246 4.574 -0.328 RESID 82 (Q): CA 55.792 55.792 54.826 0.966 RESID 82 (Q): CB 28.931 28.931 31.030 -2.099 RESID 83 (V): N 124.751 124.751 120.017 4.734 RESID 83 (V): HA 4.179 4.179 4.325 -0.146 RESID 83 (V): CA 61.998 61.998 60.633 1.365 RESID 83 (V): CB 33.163 33.163 33.984 -0.821 RESID 84 (V): N 117.432 117.432 120.950 -3.518 RESID 84 (V): HA 4.637 4.637 4.535 0.102 RESID 84 (V): CA 58.712 58.712 60.101 -1.389 RESID 84 (V): CB 35.158 35.158 34.579 0.579 RESID 85 (L): N 119.969 119.969 123.693 -3.724 RESID 85 (L): HA 4.584 4.584 4.323 0.261 RESID 85 (L): CA 54.538 54.538 55.741 -1.203 RESID 85 (L): CB 42.554 42.554 42.222 0.332 RESID 86 (M): N 120.935 120.935 114.769 6.166 RESID 86 (M): HA 4.493 4.493 4.244 0.249 RESID 86 (M): CA 53.201 53.201 54.735 -1.534 RESID 86 (M): CB 31.619 31.619 32.273 -0.654 RESID 87 (P): HA 4.343 4.343 4.440 -0.097 RESID 87 (P): CA 64.058 64.058 63.526 0.532 RESID 87 (P): CB 31.414 31.414 30.500 0.914 RESID 88 (G): N 113.384 113.384 112.423 0.961 RESID 88 (G): CA 45.567 45.567 46.346 -0.779 RESID 89 (A): N 123.112 123.112 123.626 -0.514 RESID 89 (A): HA 3.863 3.863 4.511 -0.648 RESID 89 (A): CA 55.435 55.435 53.460 1.975 RESID 89 (A): CB 20.206 20.206 18.917 1.289 RESID 90 (R): N 116.517 116.517 118.153 -1.636 RESID 90 (R): HA 3.524 3.524 3.938 -0.414 RESID 90 (R): CA 60.278 60.278 56.780 3.498 RESID 90 (R): CB 29.361 29.361 29.368 -0.007 RESID 91 (E): N 117.674 117.674 120.517 -2.843 RESID 91 (E): HA 3.904 3.904 3.902 0.002 RESID 91 (E): CA 60.710 60.710 60.203 0.507 RESID 91 (E): CB 28.357 28.357 29.238 -0.881 RESID 92 (V): N 121.435 121.435 119.414 2.021 RESID 92 (V): HA 4.231 4.231 3.879 0.352 RESID 92 (V): CA 65.955 65.955 66.076 -0.121 RESID 92 (V): CB 31.110 31.110 31.410 -0.300 RESID 93 (L): N 122.574 122.574 120.806 1.768 RESID 93 (L): HA 3.958 3.958 3.610 0.348 RESID 93 (L): CA 58.084 58.084 58.179 -0.095 RESID 93 (L): CB 40.955 40.955 39.586 1.369 RESID 94 (A): N 118.710 118.710 121.236 -2.526 RESID 94 (A): HA 3.922 3.922 4.121 -0.199 RESID 94 (A): CA 54.930 54.930 55.078 -0.148 RESID 94 (A): CB 18.285 18.285 18.264 0.021 RESID 95 (W): N 121.304 121.304 120.953 0.351 RESID 95 (W): HA 4.073 4.073 4.137 -0.064 RESID 95 (W): CA 61.147 61.147 61.859 -0.712 RESID 95 (W): CB 27.769 27.769 29.379 -1.610 RESID 96 (A): N 125.853 125.853 120.547 5.306 RESID 96 (A): HA 2.621 2.621 3.024 -0.403 RESID 96 (A): CA 54.953 54.953 54.724 0.229 RESID 96 (A): CB 17.740 17.740 17.724 0.016 RESID 97 (D): N 118.094 118.094 119.538 -1.444 RESID 97 (D): HA 4.162 4.162 4.241 -0.079 RESID 97 (D): CA 57.550 57.550 56.975 0.575 RESID 97 (D): CB 43.189 43.189 40.882 2.307 RESID 98 (E): N 120.130 120.130 119.742 0.388 RESID 98 (E): HA 3.828 3.828 4.004 -0.176 RESID 98 (E): CA 58.620 58.620 58.867 -0.247 RESID 98 (E): CB 29.005 29.005 29.370 -0.365 RESID 99 (S): N 112.957 112.957 112.018 0.939 RESID 99 (S): HA 4.021 4.021 4.166 -0.145 RESID 99 (S): CA 58.908 58.908 58.849 0.059 RESID 99 (S): CB 62.867 62.867 63.128 -0.261 RESID 100 (G): N 108.185 108.185 107.980 0.205 RESID 100 (G): CA 45.374 45.374 45.246 0.128 RESID 101 (I): N 123.259 123.259 121.527 1.732 RESID 101 (I): HA 3.415 3.415 3.824 -0.409 RESID 101 (I): CA 61.293 61.293 61.588 -0.295 RESID 101 (I): CB 37.746 37.746 36.601 1.145 RESID 102 (Q): N 128.828 128.828 127.180 1.648 RESID 102 (Q): HA 3.988 3.988 3.861 0.127 RESID 102 (Q): CA 56.172 56.172 56.160 0.012 RESID 102 (Q): CB 30.265 30.265 27.958 2.307 RESID 103 (Q): N 121.585 121.585 123.329 -1.744 RESID 103 (Q): HA 5.871 5.871 5.064 0.807 RESID 103 (Q): CA 55.881 55.881 55.666 0.215 RESID 103 (Q): CB 33.253 33.253 31.153 2.100 RESID 104 (F): N 120.327 120.327 117.798 2.529 RESID 104 (F): HA 5.377 5.377 5.936 -0.559 RESID 104 (F): CA 55.957 55.957 56.550 -0.593 RESID 104 (F): CB 44.324 44.324 44.342 -0.017 RESID 105 (I): N 120.427 120.427 116.687 3.740 RESID 105 (I): HA 5.277 5.277 5.027 0.250 RESID 105 (I): CA 59.076 59.076 60.750 -1.674 RESID 105 (I): CB 43.036 43.036 43.057 -0.021 RESID 106 (Y): N 123.027 123.027 126.186 -3.159 RESID 106 (Y): HA 5.706 5.706 4.956 0.750 RESID 106 (Y): CA 56.801 56.801 56.265 0.536 RESID 106 (Y): CB 38.800 38.800 42.677 -3.877 RESID 107 (T): N 124.164 124.164 117.014 7.150 RESID 107 (T): HA 4.737 4.737 4.292 0.445 RESID 107 (T): CA 57.450 57.450 60.087 -2.636 RESID 107 (T): CB 70.580 70.580 70.673 -0.093 RESID 108 (H): CB 29.242 29.242 29.790 -0.548 RESID 109 (K): N 125.156 125.156 120.560 4.596 RESID 109 (K): HA 4.124 4.124 4.079 0.045 RESID 109 (K): CA 57.887 57.887 57.135 0.752 RESID 109 (K): CB 33.884 33.884 33.426 0.458 RESID 110 (G): N 107.585 107.585 108.549 -0.964 RESID 110 (G): CA 44.252 44.252 44.080 0.172 RESID 111 (N): N 116.521 116.521 118.572 -2.051 RESID 111 (N): HA 4.577 4.577 4.723 -0.146 RESID 111 (N): CA 55.173 55.173 55.569 -0.396 RESID 111 (N): CB 37.272 37.272 38.621 -1.349 RESID 112 (N): N 119.869 119.869 117.311 2.558 RESID 112 (N): HA 4.578 4.578 4.661 -0.083 RESID 112 (N): CA 55.348 55.348 55.039 0.309 RESID 112 (N): CB 35.821 35.821 37.691 -1.870 RESID 113 (A): N 120.951 120.951 123.696 -2.745 RESID 113 (A): HA 3.547 3.547 3.890 -0.343 RESID 113 (A): CA 55.663 55.663 55.187 0.476 RESID 113 (A): CB 18.456 18.456 18.219 0.237 RESID 114 (F): N 112.128 112.128 115.860 -3.732 RESID 114 (F): HA 3.822 3.822 4.323 -0.501 RESID 114 (F): CA 62.380 62.380 60.874 1.506 RESID 114 (F): CB 38.583 38.583 38.080 0.503 RESID 115 (T): N 114.082 114.082 116.962 -2.880 RESID 115 (T): HA 3.789 3.789 4.012 -0.223 RESID 115 (T): CA 65.689 65.689 66.635 -0.946 RESID 115 (T): CB 68.577 68.577 68.481 0.096 RESID 116 (I): N 121.065 121.065 122.399 -1.334 RESID 116 (I): HA 3.758 3.758 3.667 0.091 RESID 116 (I): CA 64.654 64.654 65.648 -0.994 RESID 116 (I): CB 38.977 38.977 37.600 1.377 RESID 117 (L): N 116.126 116.126 119.189 -3.063 RESID 117 (L): HA 3.735 3.735 4.114 -0.379 RESID 117 (L): CA 57.642 57.642 57.548 0.094 RESID 117 (L): CB 41.196 41.196 40.513 0.683 RESID 118 (K): N 119.753 119.753 120.222 -0.469 RESID 118 (K): HA 4.260 4.260 3.957 0.303 RESID 118 (K): CA 59.008 59.008 60.123 -1.115 RESID 118 (K): CB 32.072 32.072 32.208 -0.136 RESID 119 (D): N 123.294 123.294 120.008 3.286 RESID 119 (D): HA 4.318 4.318 4.434 -0.116 RESID 119 (D): CA 57.456 57.456 56.907 0.549 RESID 119 (D): CB 39.937 39.937 40.915 -0.978 RESID 120 (L): N 116.265 116.265 118.337 -2.072 RESID 120 (L): HA 4.339 4.339 4.439 -0.100 RESID 120 (L): CA 54.787 54.787 55.212 -0.424 RESID 120 (L): CB 42.807 42.807 42.613 0.194 RESID 121 (G): N 107.679 107.679 107.874 -0.195 RESID 121 (G): CA 46.536 46.536 45.907 0.629 RESID 122 (V): N 106.458 106.458 112.009 -5.551 RESID 122 (V): HA 4.736 4.736 4.514 0.222 RESID 122 (V): CA 59.678 59.678 60.411 -0.733 RESID 122 (V): CB 33.131 33.131 32.767 0.364 RESID 123 (E): N 123.570 123.570 123.292 0.278 RESID 123 (E): HA 3.903 3.903 4.331 -0.428 RESID 123 (E): CA 59.787 59.787 59.775 0.012 RESID 123 (E): CB 28.359 28.359 29.379 -1.020 RESID 124 (S): N 111.925 111.925 112.906 -0.981 RESID 124 (S): HA 4.054 4.054 4.239 -0.185 RESID 124 (S): CA 59.945 59.945 60.187 -0.242 RESID 124 (S): CB 62.342 62.342 62.160 0.182 RESID 125 (Y): N 116.799 116.799 119.899 -3.100 RESID 125 (Y): HA 3.901 3.901 3.969 -0.068 RESID 125 (Y): CA 59.927 59.927 60.638 -0.711 RESID 125 (Y): CB 37.344 37.344 37.924 -0.580 RESID 126 (F): N 114.900 114.900 116.651 -1.751 RESID 126 (F): HA 4.437 4.437 4.782 -0.345 RESID 126 (F): CA 56.868 56.868 57.194 -0.326 RESID 126 (F): CB 40.104 40.104 37.795 2.309 RESID 127 (T): N 123.007 123.007 119.672 3.335 RESID 127 (T): HA 3.890 3.890 4.074 -0.184 RESID 127 (T): CA 66.202 66.202 65.778 0.424 RESID 127 (T): CB 69.043 69.043 69.248 -0.205 RESID 128 (E): N 116.250 116.250 118.925 -2.675 RESID 128 (E): HA 4.632 4.632 4.903 -0.271 RESID 128 (E): CA 57.061 57.061 55.779 1.282 RESID 128 (E): CB 32.666 32.666 33.185 -0.519 RESID 129 (I): N 127.170 127.170 122.994 4.176 RESID 129 (I): HA 4.182 4.182 4.957 -0.775 RESID 129 (I): CA 61.410 61.410 60.413 0.997 RESID 129 (I): CB 39.038 39.038 41.168 -2.130 RESID 130 (L): N 128.197 128.197 127.874 0.323 RESID 130 (L): HA 5.085 5.085 4.954 0.131 RESID 130 (L): CA 53.385 53.385 53.612 -0.228 RESID 130 (L): CB 44.029 44.029 42.789 1.240 RESID 131 (T): N 113.134 113.134 111.331 1.803 RESID 131 (T): HA 5.450 5.450 4.829 0.621 RESID 131 (T): CA 59.538 59.538 60.320 -0.782 RESID 131 (T): CB 71.719 71.719 70.988 0.731 RESID 132 (S): N 117.025 117.025 115.991 1.034 RESID 132 (S): HA 4.563 4.563 4.093 0.470 RESID 132 (S): CA 60.584 60.584 62.260 -1.675 RESID 132 (S): CB 62.613 62.613 63.205 -0.592 RESID 133 (Q): N 119.901 119.901 118.875 1.026 RESID 133 (Q): HA 4.420 4.420 4.098 0.322 RESID 133 (Q): CA 55.509 55.509 58.316 -2.807 RESID 133 (Q): CB 29.113 29.113 28.227 0.886 RESID 134 (S): N 115.961 115.961 112.382 3.579 RESID 134 (S): HA 4.290 4.290 3.865 0.425 RESID 134 (S): CA 60.999 60.999 59.591 1.408 RESID 134 (S): CB 63.306 63.306 62.938 0.368 RESID 135 (G): N 106.469 106.469 109.088 -2.619 RESID 135 (G): CA 45.304 45.304 45.943 -0.639 RESID 136 (F): N 119.126 119.126 119.196 -0.070 RESID 136 (F): HA 4.720 4.720 4.326 0.394 RESID 136 (F): CA 56.865 56.865 57.935 -1.070 RESID 136 (F): CB 40.494 40.494 38.800 1.694 RESID 137 (V): N 123.508 123.508 118.357 5.151 RESID 137 (V): HA 3.781 3.781 3.916 -0.135 RESID 137 (V): CA 63.511 63.511 63.911 -0.400 RESID 137 (V): CB 31.403 31.403 32.163 -0.760 RESID 138 (R): N 125.266 125.266 122.812 2.454 RESID 138 (R): HA 4.088 4.088 4.436 -0.348 RESID 138 (R): CA 56.883 56.883 55.147 1.736 RESID 138 (R): CB 31.299 31.299 29.684 1.615 RESID 140 (P): HA 4.171 4.171 4.486 -0.315 RESID 140 (P): CA 63.902 63.902 63.003 0.899 RESID 140 (P): CB 32.508 32.508 32.459 0.049 RESID 141 (S): N 122.628 122.628 118.606 4.022 RESID 141 (S): HA 4.647 4.647 4.662 -0.015 RESID 141 (S): CA 57.046 57.046 55.347 1.699 RESID 141 (S): CB 63.590 63.590 63.752 -0.162 RESID 142 (P): HA 4.530 4.530 4.490 0.040 RESID 142 (P): CA 63.582 63.582 64.261 -0.679 RESID 142 (P): CB 33.353 33.353 32.069 1.284 RESID 143 (E): N 122.858 122.858 119.637 3.221 RESID 143 (E): HA 3.756 3.756 3.774 -0.018 RESID 143 (E): CA 61.767 61.767 59.477 2.290 RESID 143 (E): CB 30.363 30.363 28.251 2.112 RESID 144 (A): N 119.464 119.464 119.515 -0.051 RESID 144 (A): HA 2.565 2.565 3.294 -0.729 RESID 144 (A): CA 54.814 54.814 53.477 1.337 RESID 144 (A): CB 18.091 18.091 17.440 0.651 RESID 145 (A): N 115.442 115.442 122.608 -7.166 RESID 145 (A): HA 3.714 3.714 3.900 -0.185 RESID 145 (A): CA 55.010 55.010 54.794 0.216 RESID 145 (A): CB 17.786 17.786 18.515 -0.729 RESID 146 (T): N 114.397 114.397 116.518 -2.121 RESID 146 (T): HA 3.557 3.557 3.813 -0.256 RESID 146 (T): CA 66.495 66.495 67.369 -0.874 RESID 146 (T): CB 68.300 68.300 68.811 -0.511 RESID 147 (Y): N 119.928 119.928 122.076 -2.148 RESID 147 (Y): HA 4.234 4.234 4.105 0.129 RESID 147 (Y): CA 60.170 60.170 62.265 -2.095 RESID 147 (Y): CB 37.540 37.540 38.448 -0.908 RESID 148 (L): N 120.501 120.501 117.329 3.172 RESID 148 (L): HA 3.527 3.527 3.890 -0.363 RESID 148 (L): CA 57.700 57.700 56.606 1.094 RESID 148 (L): CB 42.129 42.129 41.444 0.685 RESID 149 (L): N 117.961 117.961 120.885 -2.924 RESID 149 (L): HA 3.523 3.523 3.946 -0.423 RESID 149 (L): CA 58.605 58.605 58.012 0.593 RESID 149 (L): CB 41.636 41.636 41.018 0.618 RESID 150 (D): N 115.806 115.806 118.268 -2.462 RESID 150 (D): HA 4.273 4.273 4.366 -0.093 RESID 150 (D): CA 56.308 56.308 57.265 -0.957 RESID 150 (D): CB 41.280 41.280 40.775 0.505 RESID 151 (K): N 120.627 120.627 120.283 0.344 RESID 151 (K): HA 3.548 3.548 3.954 -0.406 RESID 151 (K): CA 59.473 59.473 58.224 1.250 RESID 151 (K): CB 32.847 32.847 32.352 0.495 RESID 152 (Y): N 111.882 111.882 115.739 -3.857 RESID 152 (Y): HA 4.338 4.338 4.657 -0.319 RESID 152 (Y): CA 58.205 58.205 57.854 0.351 RESID 152 (Y): CB 37.017 37.017 39.935 -2.918 RESID 153 (Q): N 117.831 117.831 115.751 2.080 RESID 153 (Q): HA 3.935 3.935 3.918 0.017 RESID 153 (Q): CA 56.255 56.255 56.827 -0.572 RESID 153 (Q): CB 25.780 25.780 25.955 -0.175 RESID 154 (L): N 117.373 117.373 117.923 -0.550 RESID 154 (L): HA 4.148 4.148 4.299 -0.151 RESID 154 (L): CA 53.615 53.615 55.040 -1.425 RESID 154 (L): CB 41.724 41.724 42.541 -0.817 RESID 155 (N): N 118.564 118.564 117.401 1.163 RESID 155 (N): HA 4.881 4.881 4.951 -0.070 RESID 155 (N): CA 51.682 51.682 52.184 -0.502 RESID 155 (N): CB 40.198 40.198 40.998 -0.800 RESID 156 (S): N 127.297 127.297 119.430 7.867 RESID 156 (S): HA 3.732 3.732 4.119 -0.387 RESID 156 (S): CA 62.952 62.952 62.110 0.842 RESID 156 (S): CB 62.077 62.077 63.176 -1.099 RESID 157 (D): N 117.391 117.391 118.582 -1.191 RESID 157 (D): HA 4.421 4.421 4.474 -0.053 RESID 157 (D): CA 55.867 55.867 55.471 0.397 RESID 157 (D): CB 40.399 40.399 40.502 -0.103 RESID 158 (N): N 114.852 114.852 116.298 -1.446 RESID 158 (N): HA 5.069 5.069 5.025 0.044 RESID 158 (N): CA 51.617 51.617 52.846 -1.229 RESID 158 (N): CB 40.756 40.756 40.458 0.298 RESID 159 (T): N 117.228 117.228 116.570 0.658 RESID 159 (T): HA 5.324 5.324 5.160 0.164 RESID 159 (T): CA 62.577 62.577 61.377 1.200 RESID 159 (T): CB 69.772 69.772 70.566 -0.794 RESID 160 (Y): N 124.030 124.030 128.357 -4.327 RESID 160 (Y): HA 4.612 4.612 4.881 -0.269 RESID 160 (Y): CA 55.231 55.231 56.564 -1.333 RESID 160 (Y): CB 40.746 40.746 40.576 0.170 RESID 161 (Y): N 124.249 124.249 125.712 -1.463 RESID 161 (Y): HA 5.806 5.806 4.916 0.890 RESID 161 (Y): CA 56.462 56.462 54.758 1.704 RESID 161 (Y): CB 40.141 40.141 39.041 1.099 RESID 162 (I): N 131.645 131.645 129.669 1.976 RESID 162 (I): HA 4.972 4.972 4.140 0.832 RESID 162 (I): CA 60.034 60.034 61.001 -0.967 RESID 162 (I): CB 37.221 37.221 36.002 1.219 RESID 163 (G): N 109.681 109.681 112.257 -2.576 RESID 163 (G): CA 45.523 45.523 43.615 1.908 RESID 164 (D): N 113.822 113.822 115.923 -2.101 RESID 164 (D): HA 5.064 5.064 4.963 0.101 RESID 164 (D): CA 53.345 53.345 53.464 -0.119 RESID 164 (D): CB 41.876 41.876 42.328 -0.452 RESID 165 (R): N 119.576 119.576 119.852 -0.276 RESID 165 (R): HA 5.091 5.091 4.704 0.387 RESID 165 (R): CA 54.305 54.305 55.104 -0.799 RESID 165 (R): CB 34.387 34.387 33.056 1.331 RESID 166 (T): N 120.316 120.316 114.219 6.097 RESID 166 (T): HA 3.715 3.715 4.432 -0.717 RESID 166 (T): CA 66.995 66.995 63.121 3.874 RESID 166 (T): CB 67.943 67.943 69.130 -1.187 RESID 167 (L): N 120.408 120.408 120.636 -0.228 RESID 167 (L): HA 4.106 4.106 4.243 -0.137 RESID 167 (L): CA 57.541 57.541 56.416 1.125 RESID 167 (L): CB 42.120 42.120 42.210 -0.090 RESID 168 (D): N 118.800 118.800 119.671 -0.871 RESID 168 (D): HA 4.431 4.431 4.726 -0.295 RESID 168 (D): CA 57.240 57.240 57.139 0.101 RESID 168 (D): CB 40.862 40.862 39.526 1.336 RESID 169 (V): N 119.820 119.820 119.280 0.540 RESID 169 (V): HA 3.620 3.620 3.598 0.022 RESID 169 (V): CA 65.980 65.980 64.068 1.912 RESID 169 (V): CB 31.171 31.171 31.566 -0.395 RESID 170 (E): N 118.557 118.557 120.970 -2.413 RESID 170 (E): HA 3.749 3.749 3.867 -0.118 RESID 170 (E): CA 59.353 59.353 60.079 -0.726 RESID 170 (E): CB 29.208 29.208 29.339 -0.131 RESID 171 (F): N 119.706 119.706 117.931 1.775 RESID 171 (F): HA 4.400 4.400 4.367 0.033 RESID 171 (F): CA 59.306 59.306 59.565 -0.259 RESID 171 (F): CB 39.393 39.393 37.947 1.446 RESID 172 (A): N 123.752 123.752 123.137 0.615 RESID 172 (A): HA 3.343 3.343 3.524 -0.181 RESID 172 (A): CA 54.638 54.638 54.969 -0.331 RESID 172 (A): CB 18.505 18.505 17.675 0.830 RESID 173 (Q): N 118.543 118.543 118.858 -0.315 RESID 173 (Q): HA 3.263 3.263 3.756 -0.493 RESID 173 (Q): CA 58.850 58.850 58.230 0.620 RESID 173 (Q): CB 27.690 27.690 28.489 -0.799 RESID 174 (N): N 118.639 118.639 117.009 1.630 RESID 174 (N): HA 4.259 4.259 4.619 -0.360 RESID 174 (N): CA 54.632 54.632 55.204 -0.572 RESID 174 (N): CB 37.060 37.060 38.470 -1.410 RESID 175 (S): N 113.373 113.373 113.466 -0.093 RESID 175 (S): HA 4.065 4.065 4.579 -0.514 RESID 175 (S): CA 58.692 58.692 59.380 -0.688 RESID 175 (S): CB 63.575 63.575 64.853 -1.278 RESID 176 (G): N 109.599 109.599 109.948 -0.349 RESID 176 (G): CA 45.692 45.692 45.718 -0.026 RESID 177 (I): N 110.604 110.604 112.900 -2.296 RESID 177 (I): HA 5.041 5.041 4.959 0.082 RESID 177 (I): CA 58.893 58.893 59.142 -0.248 RESID 177 (I): CB 38.635 38.635 40.419 -1.784 RESID 178 (Q): N 117.813 117.813 117.794 0.019 RESID 178 (Q): HA 4.319 4.319 4.641 -0.322 RESID 178 (Q): CA 54.267 54.267 53.810 0.457 RESID 178 (Q): CB 31.266 31.266 30.982 0.284 RESID 179 (S): N 113.682 113.682 114.467 -0.785 RESID 179 (S): HA 5.601 5.601 5.364 0.237 RESID 179 (S): CA 55.517 55.517 57.523 -2.006 RESID 179 (S): CB 64.547 64.547 67.095 -2.548 RESID 180 (I): N 130.824 130.824 122.328 8.496 RESID 180 (I): HA 4.904 4.904 4.551 0.353 RESID 180 (I): CA 60.730 60.730 60.590 0.140 RESID 180 (I): CB 39.280 39.280 38.863 0.417 RESID 181 (N): N 125.980 125.980 122.832 3.148 RESID 181 (N): HA 5.671 5.671 5.280 0.391 RESID 181 (N): CA 51.075 51.075 50.577 0.499 RESID 181 (N): CB 43.432 43.432 40.059 3.373 RESID 182 (F): N 123.613 123.613 117.544 6.069 RESID 182 (F): HA 5.109 5.109 4.549 0.560 RESID 182 (F): CA 59.022 59.022 61.167 -2.145 RESID 182 (F): CB 40.331 40.331 39.150 1.181 RESID 183 (L): N 122.398 122.398 112.757 9.641 RESID 183 (L): HA 4.400 4.400 4.774 -0.374 RESID 183 (L): CA 53.821 53.821 52.875 0.946 RESID 183 (L): CB 42.719 42.719 44.050 -1.331 RESID 184 (E): N 116.574 116.574 119.435 -2.861 RESID 184 (E): HA 3.940 3.940 4.405 -0.465 RESID 184 (E): CA 55.430 55.430 57.231 -1.801 RESID 184 (E): CB 30.780 30.780 30.682 0.098 RESID 185 (S): N 114.820 114.820 115.022 -0.202 RESID 185 (S): HA 4.601 4.601 4.759 -0.158 RESID 185 (S): CA 56.629 56.629 56.683 -0.054 RESID 185 (S): CB 64.665 64.665 65.790 -1.125 RESID 186 (T): N 115.455 115.455 118.352 -2.897 RESID 186 (T): HA 4.152 4.152 4.374 -0.222 RESID 186 (T): CA 62.539 62.539 62.548 -0.009 RESID 186 (T): CB 68.705 68.705 67.686 1.019 RESID 187 (Y): N 123.322 123.322 121.423 1.899 RESID 187 (Y): HA 4.615 4.615 4.518 0.097 RESID 187 (Y): CA 56.240 56.240 57.213 -0.973 RESID 187 (Y): CB 37.176 37.176 40.980 -3.804 RESID 188 (E): N 133.693 133.693 118.810 14.883 RESID 188 (E): HA 3.800 3.800 4.310 -0.510 RESID 188 (E): CA 58.389 58.389 56.002 2.387 RESID 188 (E): CB 28.479 28.479 30.499 -2.020 RESID 189 (G): CA 45.383 45.383 44.571 0.812 RESID 190 (N): N 117.760 117.760 117.473 0.287 RESID 190 (N): HA 5.371 5.371 4.739 0.632 RESID 190 (N): CA 52.942 52.942 52.546 0.396 RESID 190 (N): CB 42.010 42.010 38.794 3.216 RESID 191 (H): N 125.920 125.920 124.450 1.470 RESID 191 (H): HA 4.436 4.436 4.711 -0.275 RESID 191 (H): CA 54.051 54.051 55.647 -1.596 RESID 191 (H): CB 28.771 28.771 30.859 -2.088 RESID 192 (R): N 125.626 125.626 125.162 0.464 RESID 192 (R): HA 5.029 5.029 4.890 0.139 RESID 192 (R): CA 55.781 55.781 56.851 -1.070 RESID 192 (R): CB 30.357 30.357 31.155 -0.798 RESID 193 (I): N 120.996 120.996 117.386 3.610 RESID 193 (I): HA 4.508 4.508 4.872 -0.364 RESID 193 (I): CA 59.286 59.286 58.991 0.295 RESID 193 (I): CB 41.468 41.468 41.396 0.072 RESID 194 (Q): N 116.823 116.823 120.467 -3.644 RESID 194 (Q): HA 4.619 4.619 4.729 -0.110 RESID 194 (Q): CA 55.862 55.862 55.737 0.124 RESID 194 (Q): CB 30.379 30.379 29.988 0.391 RESID 195 (A): N 121.893 121.893 120.873 1.020 RESID 195 (A): HA 4.649 4.649 4.700 -0.051 RESID 195 (A): CA 50.744 50.744 51.501 -0.757 RESID 195 (A): CB 21.711 21.711 20.056 1.655 RESID 196 (L): N 122.418 122.418 120.043 2.375 RESID 196 (L): HA 3.931 3.931 4.156 -0.225 RESID 196 (L): CA 58.151 58.151 57.816 0.335 RESID 196 (L): CB 40.945 40.945 41.997 -1.052 RESID 197 (A): N 117.953 117.953 120.853 -2.900 RESID 197 (A): HA 3.933 3.933 3.942 -0.009 RESID 197 (A): CA 53.997 53.997 54.037 -0.040 RESID 197 (A): CB 18.263 18.263 18.068 0.195 RESID 198 (D): N 115.994 115.994 119.108 -3.114 RESID 198 (D): HA 4.177 4.177 4.309 -0.132 RESID 198 (D): CA 55.874 55.874 57.294 -1.420 RESID 198 (D): CB 41.095 41.095 40.789 0.306 RESID 199 (I): N 120.350 120.350 119.057 1.293 RESID 199 (I): HA 3.184 3.184 3.536 -0.352 RESID 199 (I): CA 66.489 66.489 65.596 0.893 RESID 199 (I): CB 37.038 37.038 37.710 -0.672 RESID 200 (S): N 111.475 111.475 114.715 -3.240 RESID 200 (S): HA 2.845 2.845 3.478 -0.633 RESID 200 (S): CA 60.718 60.718 60.716 0.002 RESID 200 (S): CB 60.653 60.653 62.162 -1.509 RESID 201 (R): N 119.614 119.614 121.626 -2.012 RESID 201 (R): HA 3.981 3.981 4.053 -0.072 RESID 201 (R): CA 57.621 57.621 58.739 -1.117 RESID 201 (R): CB 29.644 29.644 29.832 -0.188 RESID 202 (I): N 119.347 119.347 120.151 -0.804 RESID 202 (I): HA 3.388 3.388 3.536 -0.148 RESID 202 (I): CA 64.107 64.107 64.644 -0.537 RESID 202 (I): CB 37.519 37.519 37.677 -0.158 RESID 203 (F): N 115.479 115.479 114.338 1.141 RESID 203 (F): HA 4.260 4.260 4.475 -0.215 RESID 203 (F): CA 58.686 58.686 58.234 0.452 RESID 203 (F): CB 40.070 40.070 37.830 2.240 RESID 204 (E): N 120.316 120.316 117.557 2.759 RESID 204 (E): HA 4.385 4.385 4.608 -0.223 RESID 204 (E): CA 56.706 56.706 55.403 1.304 RESID 204 (E): CB 30.363 30.363 30.870 -0.507 RESID 205 (T): N 114.855 114.855 115.493 -0.638 RESID 205 (T): HA 4.308 4.308 3.906 0.402 RESID 205 (T): CA 61.673 61.673 63.395 -1.722 RESID 205 (T): CB 69.606 69.606 67.477 2.129 N HA C CA CB H RESID 3 (K): -0.145 0.225 ----- -0.251 0.921 ----- RESID 4 (T): 8.260 0.300 ----- -0.966 1.005 ----- RESID 5 (A): -0.136 0.326 ----- -0.382 1.461 ----- RESID 6 (F): 1.647 -0.133 ----- -3.953 -2.974 ----- RESID 7 (I): 3.759 -0.405 ----- -0.891 -2.065 ----- RESID 8 (W): 2.024 -0.999 ----- 1.946 -2.478 ----- RESID 9 (D): 3.293 -0.297 ----- -0.254 -1.490 ----- RESID 10 (L): ----- ----- ----- ----- 0.499 ----- RESID 11 (D): ----- -0.627 ----- 1.607 -1.687 ----- RESID 12 (G): 9.294 ----- ----- -0.136 ----- ----- RESID 13 (T): 1.662 -0.259 ----- 1.913 -1.923 ----- RESID 14 (L): -4.155 -0.189 ----- -0.090 1.242 ----- RESID 15 (L): -2.291 -0.317 ----- 0.005 -0.536 ----- RESID 16 (D): 2.815 0.373 ----- -0.381 0.430 ----- RESID 17 (S): -0.629 0.300 ----- -1.845 0.592 ----- RESID 18 (Y): 0.654 -0.019 ----- 3.330 -0.474 ----- RESID 19 (E): -1.938 0.018 ----- 0.414 -1.133 ----- RESID 20 (A): 3.596 -0.314 ----- 0.763 0.052 ----- RESID 21 (I): 2.247 -0.308 ----- 0.941 -0.589 ----- RESID 22 (L): -0.619 0.001 ----- -0.429 -1.797 ----- RESID 23 (S): 2.944 -0.112 ----- 1.062 -0.653 ----- RESID 24 (G): -0.340 ----- ----- -0.168 ----- ----- RESID 25 (I): 3.192 -0.540 ----- 0.458 -0.880 ----- RESID 26 (E): 2.903 -0.354 ----- 0.819 0.220 ----- RESID 27 (E): -0.223 -0.206 ----- 0.188 0.174 ----- RESID 28 (T): 0.138 -0.405 ----- 0.054 -0.896 ----- RESID 29 (F): 1.299 -0.069 ----- -1.557 -3.436 ----- RESID 30 (A): -0.021 0.128 ----- 0.130 -0.697 ----- RESID 31 (Q): -1.292 -0.145 ----- 0.022 -1.113 ----- RESID 32 (F): -1.883 -0.125 ----- 0.227 0.964 ----- RESID 33 (S): -2.038 -0.184 ----- -0.733 -0.865 ----- RESID 34 (I): 0.365 -0.470 ----- -0.012 0.357 ----- RESID 35 (P): ----- -0.264 ----- 1.094 0.536 ----- RESID 36 (Y): 0.028 0.250 ----- -1.354 1.820 ----- RESID 37 (D): 5.306 -0.271 ----- -1.605 -1.458 ----- RESID 38 (K): -0.002 -0.600 ----- 0.948 0.921 ----- RESID 39 (E): -4.001 0.028 ----- -1.646 -0.167 ----- RESID 40 (K): 3.237 -0.138 ----- 0.362 0.504 ----- RESID 41 (V): 1.406 -0.242 ----- 1.661 0.152 ----- RESID 42 (R): 0.593 -0.457 ----- 0.404 0.395 ----- RESID 43 (E): -4.341 -0.164 ----- -0.114 0.161 ----- RESID 44 (F): -1.349 -0.261 ----- 0.571 0.230 ----- RESID 45 (I): -3.216 -0.361 ----- 0.813 0.675 ----- RESID 46 (F): -0.668 -0.352 ----- -1.349 -0.787 ----- RESID 47 (K): 2.012 -0.371 ----- 1.170 -1.628 ----- RESID 48 (Y): 3.068 -0.017 ----- 0.010 -4.288 ----- RESID 49 (S): -3.761 -0.048 ----- 2.126 0.438 ----- RESID 50 (V): ----- -0.163 ----- 1.077 -0.306 ----- RESID 51 (Q): -0.665 0.006 ----- -0.035 -0.691 ----- RESID 52 (D): -3.733 -0.169 ----- 0.506 0.056 ----- RESID 53 (L): 0.389 0.462 ----- -0.268 -0.515 ----- RESID 54 (L): -1.269 0.111 ----- -0.014 -1.350 ----- RESID 55 (V): -1.728 -0.067 ----- -0.312 0.726 ----- RESID 56 (R): 1.546 -0.031 ----- 0.532 0.785 ----- RESID 57 (V): -2.397 -0.109 ----- 0.647 -0.604 ----- RESID 58 (A): -0.111 -0.085 ----- 0.003 -0.367 ----- RESID 59 (E): 0.959 -0.064 ----- 0.676 -0.268 ----- RESID 60 (D): 1.348 -0.148 ----- 1.436 -0.135 ----- RESID 61 (R): -4.049 -0.281 ----- -0.121 -1.939 ----- RESID 62 (N): -0.083 -0.423 ----- 0.694 -1.611 ----- RESID 63 (L): -1.792 -0.115 ----- -0.941 0.946 ----- RESID 64 (D): 1.617 -0.153 ----- 0.000 -2.001 ----- RESID 65 (V): 2.655 -0.267 ----- 0.364 -0.887 ----- RESID 66 (E): 2.232 0.177 ----- -0.525 -0.927 ----- RESID 67 (V): 0.720 -0.113 ----- 0.217 -0.396 ----- RESID 68 (L): -2.819 -0.095 ----- -0.062 0.611 ----- RESID 69 (N): 0.409 -0.079 ----- 0.242 0.247 ----- RESID 70 (Q): 3.527 -0.312 ----- 1.468 -1.194 ----- RESID 71 (V): -1.174 -0.166 ----- 0.330 0.306 ----- RESID 72 (R): 2.164 -0.220 ----- 1.102 0.103 ----- RESID 73 (A): 1.681 -0.465 ----- 1.827 -1.917 ----- RESID 74 (Q): -3.717 -0.245 ----- -0.104 0.604 ----- RESID 75 (S): -2.866 -0.648 ----- 1.474 -2.830 ----- RESID 76 (L): 11.204 -0.582 ----- 1.000 -1.341 ----- RESID 77 (A): 2.166 -0.088 ----- -0.854 -0.008 ----- RESID 78 (E): -1.875 -0.308 ----- -0.179 0.616 ----- RESID 79 (K): 2.491 -0.281 ----- 0.729 0.131 ----- RESID 80 (N): -2.536 0.013 ----- -2.095 -0.728 ----- RESID 81 (A): 1.457 -0.134 ----- -0.276 -0.924 ----- RESID 82 (Q): 3.268 -0.328 ----- 0.966 -2.099 ----- RESID 83 (V): 4.734 -0.146 ----- 1.365 -0.821 ----- RESID 84 (V): -3.518 0.102 ----- -1.389 0.579 ----- RESID 85 (L): -3.724 0.261 ----- -1.203 0.332 ----- RESID 86 (M): 6.166 0.249 ----- -1.534 -0.654 ----- RESID 87 (P): ----- -0.097 ----- 0.532 0.914 ----- RESID 88 (G): 0.961 ----- ----- -0.779 ----- ----- RESID 89 (A): -0.514 -0.648 ----- 1.975 1.289 ----- RESID 90 (R): -1.636 -0.414 ----- 3.498 -0.007 ----- RESID 91 (E): -2.843 0.002 ----- 0.507 -0.881 ----- RESID 92 (V): 2.021 0.352 ----- -0.121 -0.300 ----- RESID 93 (L): 1.768 0.348 ----- -0.095 1.369 ----- RESID 94 (A): -2.526 -0.199 ----- -0.148 0.021 ----- RESID 95 (W): 0.351 -0.064 ----- -0.712 -1.610 ----- RESID 96 (A): 5.306 -0.403 ----- 0.229 0.016 ----- RESID 97 (D): -1.444 -0.079 ----- 0.575 2.307 ----- RESID 98 (E): 0.388 -0.176 ----- -0.247 -0.365 ----- RESID 99 (S): 0.939 -0.145 ----- 0.059 -0.261 ----- RESID 100 (G): 0.205 ----- ----- 0.128 ----- ----- RESID 101 (I): 1.732 -0.409 ----- -0.295 1.145 ----- RESID 102 (Q): 1.648 0.127 ----- 0.012 2.307 ----- RESID 103 (Q): -1.744 0.807 ----- 0.215 2.100 ----- RESID 104 (F): 2.529 -0.559 ----- -0.593 -0.017 ----- RESID 105 (I): 3.740 0.250 ----- -1.674 -0.021 ----- RESID 106 (Y): -3.159 0.750 ----- 0.536 -3.877 ----- RESID 107 (T): 7.150 0.445 ----- -2.636 -0.093 ----- RESID 108 (H): ----- ----- ----- ----- -0.548 ----- RESID 109 (K): 4.596 0.045 ----- 0.752 0.458 ----- RESID 110 (G): -0.964 ----- ----- 0.172 ----- ----- RESID 111 (N): -2.051 -0.146 ----- -0.396 -1.349 ----- RESID 112 (N): 2.558 -0.083 ----- 0.309 -1.870 ----- RESID 113 (A): -2.745 -0.343 ----- 0.476 0.237 ----- RESID 114 (F): -3.732 -0.501 ----- 1.506 0.503 ----- RESID 115 (T): -2.880 -0.223 ----- -0.946 0.096 ----- RESID 116 (I): -1.334 0.091 ----- -0.994 1.377 ----- RESID 117 (L): -3.063 -0.379 ----- 0.094 0.683 ----- RESID 118 (K): -0.469 0.303 ----- -1.115 -0.136 ----- RESID 119 (D): 3.286 -0.116 ----- 0.549 -0.978 ----- RESID 120 (L): -2.072 -0.100 ----- -0.424 0.194 ----- RESID 121 (G): -0.195 ----- ----- 0.629 ----- ----- RESID 122 (V): -5.551 0.222 ----- -0.733 0.364 ----- RESID 123 (E): 0.278 -0.428 ----- 0.012 -1.020 ----- RESID 124 (S): -0.981 -0.185 ----- -0.242 0.182 ----- RESID 125 (Y): -3.100 -0.068 ----- -0.711 -0.580 ----- RESID 126 (F): -1.751 -0.345 ----- -0.326 2.309 ----- RESID 127 (T): 3.335 -0.184 ----- 0.424 -0.205 ----- RESID 128 (E): -2.675 -0.271 ----- 1.282 -0.519 ----- RESID 129 (I): 4.176 -0.775 ----- 0.997 -2.130 ----- RESID 130 (L): 0.323 0.131 ----- -0.228 1.240 ----- RESID 131 (T): 1.803 0.621 ----- -0.782 0.731 ----- RESID 132 (S): 1.034 0.470 ----- -1.675 -0.592 ----- RESID 133 (Q): 1.026 0.322 ----- -2.807 0.886 ----- RESID 134 (S): 3.579 0.425 ----- 1.408 0.368 ----- RESID 135 (G): -2.619 ----- ----- -0.639 ----- ----- RESID 136 (F): -0.070 0.394 ----- -1.070 1.694 ----- RESID 137 (V): 5.151 -0.135 ----- -0.400 -0.760 ----- RESID 138 (R): 2.454 -0.348 ----- 1.736 1.615 ----- RESID 140 (P): ----- -0.315 ----- 0.899 0.049 ----- RESID 141 (S): 4.022 -0.015 ----- 1.699 -0.162 ----- RESID 142 (P): ----- 0.040 ----- -0.679 1.284 ----- RESID 143 (E): 3.221 -0.018 ----- 2.290 2.112 ----- RESID 144 (A): -0.051 -0.729 ----- 1.337 0.651 ----- RESID 145 (A): -7.166 -0.185 ----- 0.216 -0.729 ----- RESID 146 (T): -2.121 -0.256 ----- -0.874 -0.511 ----- RESID 147 (Y): -2.148 0.129 ----- -2.095 -0.908 ----- RESID 148 (L): 3.172 -0.363 ----- 1.094 0.685 ----- RESID 149 (L): -2.924 -0.423 ----- 0.593 0.618 ----- RESID 150 (D): -2.462 -0.093 ----- -0.957 0.505 ----- RESID 151 (K): 0.344 -0.406 ----- 1.250 0.495 ----- RESID 152 (Y): -3.857 -0.319 ----- 0.351 -2.918 ----- RESID 153 (Q): 2.080 0.017 ----- -0.572 -0.175 ----- RESID 154 (L): -0.550 -0.151 ----- -1.425 -0.817 ----- RESID 155 (N): 1.163 -0.070 ----- -0.502 -0.800 ----- RESID 156 (S): 7.867 -0.387 ----- 0.842 -1.099 ----- RESID 157 (D): -1.191 -0.053 ----- 0.397 -0.103 ----- RESID 158 (N): -1.446 0.044 ----- -1.229 0.298 ----- RESID 159 (T): 0.658 0.164 ----- 1.200 -0.794 ----- RESID 160 (Y): -4.327 -0.269 ----- -1.333 0.170 ----- RESID 161 (Y): -1.463 0.890 ----- 1.704 1.099 ----- RESID 162 (I): 1.976 0.832 ----- -0.967 1.219 ----- RESID 163 (G): -2.576 ----- ----- 1.908 ----- ----- RESID 164 (D): -2.101 0.101 ----- -0.119 -0.452 ----- RESID 165 (R): -0.276 0.387 ----- -0.799 1.331 ----- RESID 166 (T): 6.097 -0.717 ----- 3.874 -1.187 ----- RESID 167 (L): -0.228 -0.137 ----- 1.125 -0.090 ----- RESID 168 (D): -0.871 -0.295 ----- 0.101 1.336 ----- RESID 169 (V): 0.540 0.022 ----- 1.912 -0.395 ----- RESID 170 (E): -2.413 -0.118 ----- -0.726 -0.131 ----- RESID 171 (F): 1.775 0.033 ----- -0.259 1.446 ----- RESID 172 (A): 0.615 -0.181 ----- -0.331 0.830 ----- RESID 173 (Q): -0.315 -0.493 ----- 0.620 -0.799 ----- RESID 174 (N): 1.630 -0.360 ----- -0.572 -1.410 ----- RESID 175 (S): -0.093 -0.514 ----- -0.688 -1.278 ----- RESID 176 (G): -0.349 ----- ----- -0.026 ----- ----- RESID 177 (I): -2.296 0.082 ----- -0.248 -1.784 ----- RESID 178 (Q): 0.019 -0.322 ----- 0.457 0.284 ----- RESID 179 (S): -0.785 0.237 ----- -2.006 -2.548 ----- RESID 180 (I): 8.496 0.353 ----- 0.140 0.417 ----- RESID 181 (N): 3.148 0.391 ----- 0.499 3.373 ----- RESID 182 (F): 6.069 0.560 ----- -2.145 1.181 ----- RESID 183 (L): 9.641 -0.374 ----- 0.946 -1.331 ----- RESID 184 (E): -2.861 -0.465 ----- -1.801 0.098 ----- RESID 185 (S): -0.202 -0.158 ----- -0.054 -1.125 ----- RESID 186 (T): -2.897 -0.222 ----- -0.009 1.019 ----- RESID 187 (Y): 1.899 0.097 ----- -0.973 -3.804 ----- RESID 188 (E): 14.883 -0.510 ----- 2.387 -2.020 ----- RESID 189 (G): ----- ----- ----- 0.812 ----- ----- RESID 190 (N): 0.287 0.632 ----- 0.396 3.216 ----- RESID 191 (H): 1.470 -0.275 ----- -1.596 -2.088 ----- RESID 192 (R): 0.464 0.139 ----- -1.070 -0.798 ----- RESID 193 (I): 3.610 -0.364 ----- 0.295 0.072 ----- RESID 194 (Q): -3.644 -0.110 ----- 0.124 0.391 ----- RESID 195 (A): 1.020 -0.051 ----- -0.757 1.655 ----- RESID 196 (L): 2.375 -0.225 ----- 0.335 -1.052 ----- RESID 197 (A): -2.900 -0.009 ----- -0.040 0.195 ----- RESID 198 (D): -3.114 -0.132 ----- -1.420 0.306 ----- RESID 199 (I): 1.293 -0.352 ----- 0.893 -0.672 ----- RESID 200 (S): -3.240 -0.633 ----- 0.002 -1.509 ----- RESID 201 (R): -2.012 -0.072 ----- -1.117 -0.188 ----- RESID 202 (I): -0.804 -0.148 ----- -0.537 -0.158 ----- RESID 203 (F): 1.141 -0.215 ----- 0.452 2.240 ----- RESID 204 (E): 2.759 -0.223 ----- 1.304 -0.507 ----- RESID 205 (T): -0.638 0.402 ----- -1.722 2.129 ----- DATA CS_STAT_INFO N RMS: 3.178 ppm Count: 194 Average Difference: -0.442 +/- 3.155 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 202 Average Difference: 0.107 +/- 0.320 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: 1.121 ppm Count: 201 Average Difference: -0.060 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 193 Average Difference: 0.187 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 120.871 -0.057 RESID 2 (Q): HA 4.247 4.247 4.232 0.015 RESID 2 (Q): CA 55.830 55.830 56.181 -0.351 RESID 2 (Q): CB 29.136 29.136 29.524 -0.388 RESID 3 (K): N 122.403 122.403 121.798 0.605 RESID 3 (K): HA 4.184 4.184 4.091 0.093 RESID 3 (K): CA 56.803 56.803 57.391 -0.588 RESID 3 (K): CB 32.088 32.088 30.938 1.150 RESID 4 (T): N 122.564 122.564 119.737 2.827 RESID 4 (T): HA 5.060 5.060 5.198 -0.138 RESID 4 (T): CA 62.390 62.390 61.305 1.085 RESID 4 (T): CB 70.750 70.750 71.804 -1.054 RESID 5 (A): N 127.062 127.062 126.550 0.512 RESID 5 (A): HA 5.577 5.577 5.130 0.447 RESID 5 (A): CA 50.324 50.324 50.179 0.145 RESID 5 (A): CB 24.441 24.441 22.537 1.904 RESID 6 (F): N 121.363 121.363 118.373 2.990 RESID 6 (F): HA 5.576 5.576 5.575 0.001 RESID 6 (F): CA 51.706 51.706 55.549 -3.843 RESID 6 (F): CB 41.224 41.224 44.222 -2.998 RESID 7 (I): N 123.065 123.065 119.624 3.441 RESID 7 (I): HA 4.560 4.560 5.067 -0.507 RESID 7 (I): CA 59.953 59.953 60.736 -0.783 RESID 7 (I): CB 39.488 39.488 41.879 -2.391 RESID 8 (W): N 127.163 127.163 125.917 1.246 RESID 8 (W): HA 4.349 4.349 5.324 -0.975 RESID 8 (W): CA 58.419 58.419 56.083 2.336 RESID 8 (W): CB 30.679 30.679 32.978 -2.299 RESID 9 (D): N 119.770 119.770 119.186 0.584 RESID 9 (D): HA 5.008 5.008 5.198 -0.190 RESID 9 (D): CA 52.650 52.650 53.775 -1.125 RESID 9 (D): CB 42.458 42.458 43.652 -1.194 RESID 10 (L): CB 44.069 44.069 43.406 0.663 RESID 11 (D): HA 4.170 4.170 4.363 -0.193 RESID 11 (D): CA 57.210 57.210 56.459 0.750 RESID 11 (D): CB 40.580 40.580 42.205 -1.625 RESID 12 (G): N 113.460 113.460 101.339 12.121 RESID 12 (G): CA 45.817 45.817 45.368 0.449 RESID 13 (T): N 114.900 114.900 113.467 1.433 RESID 13 (T): HA 4.280 4.280 4.489 -0.209 RESID 13 (T): CA 64.702 64.702 63.941 0.762 RESID 13 (T): CB 68.325 68.325 69.875 -1.550 RESID 14 (L): N 115.127 115.127 119.828 -4.701 RESID 14 (L): HA 4.319 4.319 4.511 -0.192 RESID 14 (L): CA 55.551 55.551 54.597 0.954 RESID 14 (L): CB 45.022 45.022 43.062 1.960 RESID 15 (L): N 114.497 114.497 117.279 -2.782 RESID 15 (L): HA 4.555 4.555 4.816 -0.261 RESID 15 (L): CA 52.747 52.747 53.120 -0.373 RESID 15 (L): CB 43.387 43.387 44.677 -1.290 RESID 16 (D): N 124.003 124.003 122.631 1.372 RESID 16 (D): HA 4.981 4.981 4.753 0.228 RESID 16 (D): CA 52.322 52.322 52.583 -0.261 RESID 16 (D): CB 39.475 39.475 39.828 -0.353 RESID 17 (S): N 114.347 114.347 118.246 -3.899 RESID 17 (S): HA 4.745 4.745 4.293 0.452 RESID 17 (S): CA 57.390 57.390 60.685 -3.295 RESID 17 (S): CB 63.756 63.756 62.896 0.860 RESID 18 (Y): N 122.052 122.052 122.710 -0.658 RESID 18 (Y): HA 4.213 4.213 4.283 -0.070 RESID 18 (Y): CA 63.037 63.037 60.271 2.766 RESID 18 (Y): CB 36.913 36.913 37.394 -0.481 RESID 19 (E): N 118.110 118.110 119.665 -1.555 RESID 19 (E): HA 4.022 4.022 3.868 0.154 RESID 19 (E): CA 59.617 59.617 60.078 -0.460 RESID 19 (E): CB 28.225 28.225 29.294 -1.069 RESID 20 (A): N 123.891 123.891 121.870 2.021 RESID 20 (A): HA 3.855 3.855 4.129 -0.274 RESID 20 (A): CA 55.197 55.197 54.791 0.406 RESID 20 (A): CB 18.324 18.324 18.236 0.088 RESID 21 (I): N 119.273 119.273 119.834 -0.561 RESID 21 (I): HA 3.585 3.585 3.657 -0.072 RESID 21 (I): CA 64.297 64.297 65.318 -1.021 RESID 21 (I): CB 38.337 38.337 37.933 0.404 RESID 22 (L): N 121.307 121.307 119.811 1.496 RESID 22 (L): HA 3.875 3.875 3.977 -0.102 RESID 22 (L): CA 58.470 58.470 58.210 0.260 RESID 22 (L): CB 39.871 39.871 40.754 -0.883 RESID 23 (S): N 116.237 116.237 114.861 1.376 RESID 23 (S): HA 4.085 4.085 4.146 -0.061 RESID 23 (S): CA 62.551 62.551 62.170 0.381 RESID 23 (S): CB 62.334 62.334 62.552 -0.218 RESID 24 (G): N 109.813 109.813 109.966 -0.153 RESID 24 (G): CA 46.744 46.744 46.840 -0.096 RESID 25 (I): N 125.721 125.721 122.828 2.893 RESID 25 (I): HA 3.208 3.208 3.688 -0.480 RESID 25 (I): CA 65.163 65.163 65.289 -0.126 RESID 25 (I): CB 36.781 36.781 37.763 -0.982 RESID 26 (E): N 122.409 122.409 120.869 1.540 RESID 26 (E): HA 2.424 2.424 2.840 -0.416 RESID 26 (E): CA 59.967 59.967 59.706 0.261 RESID 26 (E): CB 28.857 28.857 28.704 0.153 RESID 27 (E): N 118.448 118.448 117.961 0.487 RESID 27 (E): HA 3.916 3.916 4.057 -0.141 RESID 27 (E): CA 59.390 59.390 59.151 0.239 RESID 27 (E): CB 29.837 29.837 29.751 0.086 RESID 28 (T): N 117.810 117.810 116.714 1.096 RESID 28 (T): HA 3.778 3.778 4.245 -0.467 RESID 28 (T): CA 67.418 67.418 66.790 0.628 RESID 28 (T): CB 68.057 68.057 68.937 -0.880 RESID 29 (F): N 121.353 121.353 121.087 0.266 RESID 29 (F): HA 4.223 4.223 4.260 -0.037 RESID 29 (F): CA 59.329 59.329 60.307 -0.978 RESID 29 (F): CB 34.988 34.988 38.095 -3.107 RESID 30 (A): N 121.612 121.612 121.138 0.474 RESID 30 (A): HA 4.190 4.190 4.089 0.101 RESID 30 (A): CA 55.066 55.066 55.117 -0.051 RESID 30 (A): CB 17.523 17.523 18.188 -0.665 RESID 31 (Q): N 117.110 117.110 118.346 -1.236 RESID 31 (Q): HA 3.850 3.850 4.060 -0.210 RESID 31 (Q): CA 58.169 58.169 58.097 0.072 RESID 31 (Q): CB 27.732 27.732 28.861 -1.129 RESID 32 (F): N 114.473 114.473 117.088 -2.615 RESID 32 (F): HA 4.551 4.551 4.726 -0.175 RESID 32 (F): CA 57.540 57.540 56.985 0.555 RESID 32 (F): CB 40.387 40.387 39.483 0.904 RESID 33 (S): N 113.652 113.652 115.628 -1.976 RESID 33 (S): HA 3.925 3.925 4.119 -0.194 RESID 33 (S): CA 58.846 58.846 59.535 -0.688 RESID 33 (S): CB 61.052 61.052 61.767 -0.715 RESID 34 (I): N 122.257 122.257 123.519 -1.262 RESID 34 (I): HA 3.970 3.970 4.474 -0.504 RESID 34 (I): CA 58.227 58.227 58.330 -0.103 RESID 34 (I): CB 39.020 39.020 39.423 -0.403 RESID 35 (P): HA 4.158 4.158 4.428 -0.270 RESID 35 (P): CA 63.986 63.986 63.031 0.955 RESID 35 (P): CB 31.901 31.901 32.065 -0.164 RESID 36 (Y): N 125.280 125.280 124.790 0.490 RESID 36 (Y): HA 4.652 4.652 4.694 -0.042 RESID 36 (Y): CA 57.238 57.238 58.198 -0.960 RESID 36 (Y): CB 41.453 41.453 40.045 1.408 RESID 37 (D): N 130.120 130.120 127.757 2.363 RESID 37 (D): HA 4.441 4.441 4.715 -0.274 RESID 37 (D): CA 51.992 51.992 53.133 -1.141 RESID 37 (D): CB 42.016 42.016 43.230 -1.214 RESID 38 (K): N 125.978 125.978 125.482 0.496 RESID 38 (K): HA 3.144 3.144 3.918 -0.774 RESID 38 (K): CA 60.355 60.355 58.349 2.006 RESID 38 (K): CB 33.554 33.554 32.557 0.997 RESID 39 (E): N 114.411 114.411 119.108 -4.697 RESID 39 (E): HA 3.944 3.944 4.015 -0.071 RESID 39 (E): CA 58.622 58.622 59.735 -1.113 RESID 39 (E): CB 28.674 28.674 28.777 -0.103 RESID 40 (K): N 120.252 120.252 118.550 1.702 RESID 40 (K): HA 4.037 4.037 4.094 -0.057 RESID 40 (K): CA 58.647 58.647 58.839 -0.192 RESID 40 (K): CB 32.272 32.272 31.720 0.552 RESID 41 (V): N 122.149 122.149 119.752 2.397 RESID 41 (V): HA 3.477 3.477 3.614 -0.137 RESID 41 (V): CA 67.209 67.209 66.863 0.346 RESID 41 (V): CB 30.955 30.955 31.208 -0.253 RESID 42 (R): N 120.182 120.182 119.650 0.532 RESID 42 (R): HA 3.528 3.528 3.920 -0.392 RESID 42 (R): CA 60.002 60.002 59.484 0.518 RESID 42 (R): CB 29.920 29.920 29.540 0.381 RESID 43 (E): N 115.453 115.453 118.528 -3.075 RESID 43 (E): HA 3.850 3.850 3.866 -0.016 RESID 43 (E): CA 59.047 59.047 59.166 -0.119 RESID 43 (E): CB 29.688 29.688 29.324 0.364 RESID 44 (F): N 119.694 119.694 119.983 -0.289 RESID 44 (F): HA 4.131 4.131 4.415 -0.284 RESID 44 (F): CA 62.113 62.113 61.749 0.364 RESID 44 (F): CB 39.815 39.815 39.725 0.090 RESID 45 (I): N 113.389 113.389 117.944 -4.555 RESID 45 (I): HA 3.892 3.892 3.994 -0.102 RESID 45 (I): CA 64.764 64.764 64.681 0.083 RESID 45 (I): CB 37.783 37.783 37.557 0.226 RESID 46 (F): N 119.349 119.349 118.655 0.694 RESID 46 (F): HA 4.249 4.249 4.013 0.236 RESID 46 (F): CA 59.203 59.203 60.585 -1.382 RESID 46 (F): CB 38.529 38.529 38.615 -0.087 RESID 47 (K): N 119.458 119.458 117.238 2.220 RESID 47 (K): HA 3.793 3.793 3.957 -0.164 RESID 47 (K): CA 58.171 58.171 57.834 0.337 RESID 47 (K): CB 33.615 33.615 33.180 0.435 RESID 48 (Y): N 119.211 119.211 117.605 1.606 RESID 48 (Y): HA 4.640 4.640 4.473 0.167 RESID 48 (Y): CA 56.263 56.263 57.727 -1.464 RESID 48 (Y): CB 36.947 36.947 38.738 -1.791 RESID 49 (S): N 110.613 110.613 114.570 -3.957 RESID 49 (S): HA 4.790 4.790 4.672 0.118 RESID 49 (S): CA 57.955 57.955 57.177 0.778 RESID 49 (S): CB 65.271 65.271 64.763 0.508 RESID 50 (V): HA 3.689 3.689 3.762 -0.073 RESID 50 (V): CA 66.710 66.710 66.257 0.453 RESID 50 (V): CB 31.236 31.236 31.178 0.058 RESID 51 (Q): N 120.020 120.020 120.615 -0.595 RESID 51 (Q): HA 3.907 3.907 3.977 -0.070 RESID 51 (Q): CA 59.509 59.509 59.725 -0.216 RESID 51 (Q): CB 27.360 27.360 27.716 -0.356 RESID 52 (D): N 116.384 116.384 118.758 -2.374 RESID 52 (D): HA 4.307 4.307 4.458 -0.151 RESID 52 (D): CA 57.493 57.493 57.385 0.108 RESID 52 (D): CB 40.877 40.877 40.589 0.288 RESID 53 (L): N 121.833 121.833 121.228 0.605 RESID 53 (L): HA 3.636 3.636 3.405 0.231 RESID 53 (L): CA 57.677 57.677 58.077 -0.400 RESID 53 (L): CB 40.864 40.864 41.530 -0.666 RESID 54 (L): N 117.282 117.282 118.948 -1.666 RESID 54 (L): HA 3.877 3.877 3.853 0.024 RESID 54 (L): CA 57.851 57.851 58.556 -0.705 RESID 54 (L): CB 40.004 40.004 41.249 -1.245 RESID 55 (V): N 118.307 118.307 120.074 -1.767 RESID 55 (V): HA 3.436 3.436 3.457 -0.021 RESID 55 (V): CA 66.618 66.618 66.640 -0.022 RESID 55 (V): CB 31.999 31.999 31.315 0.684 RESID 56 (R): N 119.881 119.881 118.901 0.980 RESID 56 (R): HA 3.982 3.982 4.048 -0.066 RESID 56 (R): CA 58.609 58.609 57.547 1.062 RESID 56 (R): CB 29.933 29.933 29.015 0.918 RESID 57 (V): N 115.815 115.815 119.790 -3.975 RESID 57 (V): HA 3.730 3.730 3.452 0.278 RESID 57 (V): CA 64.976 64.976 66.064 -1.087 RESID 57 (V): CB 31.216 31.216 30.997 0.219 RESID 58 (A): N 122.132 122.132 121.841 0.291 RESID 58 (A): HA 3.640 3.640 3.733 -0.093 RESID 58 (A): CA 55.345 55.345 55.234 0.111 RESID 58 (A): CB 17.556 17.556 17.845 -0.289 RESID 59 (E): N 117.496 117.496 117.352 0.144 RESID 59 (E): HA 4.004 4.004 3.989 0.015 RESID 59 (E): CA 58.871 58.871 58.878 -0.007 RESID 59 (E): CB 29.244 29.244 29.565 -0.321 RESID 60 (D): N 118.807 118.807 116.914 1.893 RESID 60 (D): HA 4.298 4.298 4.512 -0.214 RESID 60 (D): CA 56.881 56.881 55.846 1.035 RESID 60 (D): CB 41.121 41.121 41.509 -0.388 RESID 61 (R): N 114.261 114.261 118.049 -3.788 RESID 61 (R): HA 4.312 4.312 4.522 -0.210 RESID 61 (R): CA 54.130 54.130 53.727 0.403 RESID 61 (R): CB 29.993 29.993 31.681 -1.688 RESID 62 (N): N 117.542 117.542 118.283 -0.741 RESID 62 (N): HA 4.329 4.329 4.801 -0.472 RESID 62 (N): CA 54.228 54.228 53.059 1.169 RESID 62 (N): CB 36.795 36.795 38.486 -1.691 RESID 63 (L): N 117.915 117.915 120.189 -2.274 RESID 63 (L): HA 4.536 4.536 4.652 -0.116 RESID 63 (L): CA 52.588 52.588 53.241 -0.653 RESID 63 (L): CB 45.196 45.196 45.226 -0.030 RESID 64 (D): N 120.276 120.276 119.295 0.981 RESID 64 (D): HA 4.585 4.585 4.915 -0.330 RESID 64 (D): CA 52.711 52.711 53.177 -0.466 RESID 64 (D): CB 41.699 41.699 43.201 -1.502 RESID 65 (V): N 128.221 128.221 122.431 5.790 RESID 65 (V): HA 3.408 3.408 3.670 -0.262 RESID 65 (V): CA 65.238 65.238 65.181 0.057 RESID 65 (V): CB 31.564 31.564 32.306 -0.742 RESID 66 (E): N 120.317 120.317 119.466 0.851 RESID 66 (E): HA 4.119 4.119 4.168 -0.049 RESID 66 (E): CA 58.740 58.740 59.390 -0.650 RESID 66 (E): CB 28.611 28.611 28.843 -0.232 RESID 67 (V): N 120.128 120.128 119.207 0.921 RESID 67 (V): HA 3.704 3.704 3.853 -0.149 RESID 67 (V): CA 65.671 65.671 65.684 -0.013 RESID 67 (V): CB 31.416 31.416 31.378 0.038 RESID 68 (L): N 118.223 118.223 120.575 -2.352 RESID 68 (L): HA 3.720 3.720 3.882 -0.162 RESID 68 (L): CA 58.337 58.337 58.196 0.141 RESID 68 (L): CB 41.701 41.701 41.053 0.648 RESID 69 (N): N 115.822 115.822 118.204 -2.382 RESID 69 (N): HA 4.258 4.258 4.412 -0.154 RESID 69 (N): CA 55.971 55.971 56.460 -0.489 RESID 69 (N): CB 38.425 38.425 37.875 0.550 RESID 70 (Q): N 121.411 121.411 119.717 1.694 RESID 70 (Q): HA 4.012 4.012 4.149 -0.137 RESID 70 (Q): CA 58.849 58.849 58.826 0.023 RESID 70 (Q): CB 28.149 28.149 28.519 -0.370 RESID 71 (V): N 120.434 120.434 118.932 1.502 RESID 71 (V): HA 3.613 3.613 3.771 -0.158 RESID 71 (V): CA 66.367 66.367 66.394 -0.027 RESID 71 (V): CB 31.585 31.585 31.736 -0.151 RESID 72 (R): N 122.174 122.174 119.387 2.787 RESID 72 (R): HA 3.834 3.834 4.113 -0.279 RESID 72 (R): CA 59.718 59.718 58.957 0.761 RESID 72 (R): CB 30.068 30.068 30.385 -0.317 RESID 73 (A): N 120.614 120.614 120.568 0.046 RESID 73 (A): HA 3.953 3.953 4.218 -0.265 RESID 73 (A): CA 54.381 54.381 54.386 -0.005 RESID 73 (A): CB 18.135 18.135 18.933 -0.798 RESID 74 (Q): N 114.424 114.424 114.682 -0.258 RESID 74 (Q): HA 4.275 4.275 4.464 -0.189 RESID 74 (Q): CA 54.842 54.842 54.302 0.540 RESID 74 (Q): CB 28.863 28.863 29.269 -0.406 RESID 75 (S): N 113.737 113.737 117.012 -3.275 RESID 75 (S): HA 4.222 4.222 4.359 -0.137 RESID 75 (S): CA 58.931 58.931 59.922 -0.991 RESID 75 (S): CB 63.641 63.641 63.953 -0.312 RESID 76 (L): N 132.236 132.236 126.726 5.510 RESID 76 (L): HA 4.049 4.049 4.137 -0.088 RESID 76 (L): CA 56.992 56.992 57.385 -0.393 RESID 76 (L): CB 41.652 41.652 41.973 -0.321 RESID 77 (A): N 122.734 122.734 122.153 0.581 RESID 77 (A): HA 3.905 3.905 3.835 0.070 RESID 77 (A): CA 54.677 54.677 55.475 -0.798 RESID 77 (A): CB 18.300 18.300 18.016 0.284 RESID 78 (E): N 116.091 116.091 115.174 0.917 RESID 78 (E): HA 3.849 3.849 4.086 -0.237 RESID 78 (E): CA 58.714 58.714 58.304 0.410 RESID 78 (E): CB 29.120 29.120 28.725 0.395 RESID 79 (K): N 119.239 119.239 117.935 1.304 RESID 79 (K): HA 3.940 3.940 4.210 -0.270 RESID 79 (K): CA 58.657 58.657 57.920 0.737 RESID 79 (K): CB 32.541 32.541 32.581 -0.040 RESID 80 (N): N 114.534 114.534 117.226 -2.692 RESID 80 (N): HA 4.577 4.577 4.633 -0.056 RESID 80 (N): CA 52.937 52.937 54.804 -1.867 RESID 80 (N): CB 38.585 38.585 39.188 -0.603 RESID 81 (A): N 123.795 123.795 122.860 0.935 RESID 81 (A): HA 4.126 4.126 4.424 -0.298 RESID 81 (A): CA 52.384 52.384 52.088 0.296 RESID 81 (A): CB 19.065 19.065 19.977 -0.911 RESID 82 (Q): N 120.773 120.773 116.696 4.077 RESID 82 (Q): HA 4.246 4.246 4.372 -0.126 RESID 82 (Q): CA 55.792 55.792 54.433 1.359 RESID 82 (Q): CB 28.931 28.931 30.379 -1.448 RESID 83 (V): N 124.751 124.751 121.312 3.439 RESID 83 (V): HA 4.179 4.179 4.072 0.107 RESID 83 (V): CA 61.998 61.998 62.215 -0.216 RESID 83 (V): CB 33.163 33.163 31.436 1.727 RESID 84 (V): N 117.432 117.432 122.199 -4.767 RESID 84 (V): HA 4.637 4.637 4.421 0.216 RESID 84 (V): CA 58.712 58.712 59.606 -0.894 RESID 84 (V): CB 35.158 35.158 34.590 0.568 RESID 85 (L): N 119.969 119.969 124.684 -4.715 RESID 85 (L): HA 4.584 4.584 4.413 0.171 RESID 85 (L): CA 54.538 54.538 54.317 0.221 RESID 85 (L): CB 42.554 42.554 40.245 2.309 RESID 86 (M): N 120.935 120.935 118.958 1.977 RESID 86 (M): HA 4.493 4.493 4.224 0.269 RESID 86 (M): CA 53.201 53.201 53.978 -0.777 RESID 86 (M): CB 31.619 31.619 31.814 -0.195 RESID 87 (P): HA 4.343 4.343 4.327 0.016 RESID 87 (P): CA 64.058 64.058 63.815 0.243 RESID 87 (P): CB 31.414 31.414 30.461 0.953 RESID 88 (G): N 113.384 113.384 112.337 1.047 RESID 88 (G): CA 45.567 45.567 45.742 -0.175 RESID 89 (A): N 123.112 123.112 122.825 0.287 RESID 89 (A): HA 3.863 3.863 4.684 -0.821 RESID 89 (A): CA 55.435 55.435 52.217 3.219 RESID 89 (A): CB 20.206 20.206 19.253 0.953 RESID 90 (R): N 116.517 116.517 119.031 -2.514 RESID 90 (R): HA 3.524 3.524 3.805 -0.281 RESID 90 (R): CA 60.278 60.278 58.458 1.821 RESID 90 (R): CB 29.361 29.361 29.721 -0.360 RESID 91 (E): N 117.674 117.674 119.381 -1.707 RESID 91 (E): HA 3.904 3.904 4.064 -0.160 RESID 91 (E): CA 60.710 60.710 59.625 1.085 RESID 91 (E): CB 28.357 28.357 29.343 -0.986 RESID 92 (V): N 121.435 121.435 120.076 1.359 RESID 92 (V): HA 4.231 4.231 3.888 0.343 RESID 92 (V): CA 65.955 65.955 66.716 -0.761 RESID 92 (V): CB 31.110 31.110 31.811 -0.701 RESID 93 (L): N 122.574 122.574 119.702 2.872 RESID 93 (L): HA 3.958 3.958 3.780 0.178 RESID 93 (L): CA 58.084 58.084 58.008 0.076 RESID 93 (L): CB 40.955 40.955 40.401 0.554 RESID 94 (A): N 118.710 118.710 120.981 -2.271 RESID 94 (A): HA 3.922 3.922 4.273 -0.351 RESID 94 (A): CA 54.930 54.930 54.785 0.145 RESID 94 (A): CB 18.285 18.285 18.216 0.069 RESID 95 (W): N 121.304 121.304 121.824 -0.520 RESID 95 (W): HA 4.073 4.073 4.151 -0.078 RESID 95 (W): CA 61.147 61.147 61.818 -0.671 RESID 95 (W): CB 27.769 27.769 29.242 -1.473 RESID 96 (A): N 125.853 125.853 120.490 5.363 RESID 96 (A): HA 2.621 2.621 2.938 -0.317 RESID 96 (A): CA 54.953 54.953 54.667 0.286 RESID 96 (A): CB 17.740 17.740 17.554 0.186 RESID 97 (D): N 118.094 118.094 119.081 -0.987 RESID 97 (D): HA 4.162 4.162 4.279 -0.117 RESID 97 (D): CA 57.550 57.550 56.972 0.578 RESID 97 (D): CB 43.189 43.189 41.010 2.179 RESID 98 (E): N 120.130 120.130 119.812 0.318 RESID 98 (E): HA 3.828 3.828 4.059 -0.231 RESID 98 (E): CA 58.620 58.620 58.752 -0.132 RESID 98 (E): CB 29.005 29.005 29.321 -0.316 RESID 99 (S): N 112.957 112.957 112.405 0.552 RESID 99 (S): HA 4.021 4.021 4.163 -0.142 RESID 99 (S): CA 58.908 58.908 59.383 -0.475 RESID 99 (S): CB 62.867 62.867 63.363 -0.496 RESID 100 (G): N 108.185 108.185 107.653 0.532 RESID 100 (G): CA 45.374 45.374 44.899 0.475 RESID 101 (I): N 123.259 123.259 122.064 1.195 RESID 101 (I): HA 3.415 3.415 3.936 -0.521 RESID 101 (I): CA 61.293 61.293 61.843 -0.550 RESID 101 (I): CB 37.746 37.746 37.142 0.603 RESID 102 (Q): N 128.828 128.828 127.982 0.846 RESID 102 (Q): HA 3.988 3.988 4.096 -0.108 RESID 102 (Q): CA 56.172 56.172 55.070 1.102 RESID 102 (Q): CB 30.265 30.265 27.844 2.421 RESID 103 (Q): N 121.585 121.585 122.903 -1.318 RESID 103 (Q): HA 5.871 5.871 5.169 0.702 RESID 103 (Q): CA 55.881 55.881 55.212 0.669 RESID 103 (Q): CB 33.253 33.253 31.336 1.917 RESID 104 (F): N 120.327 120.327 118.203 2.124 RESID 104 (F): HA 5.377 5.377 5.750 -0.373 RESID 104 (F): CA 55.957 55.957 56.502 -0.545 RESID 104 (F): CB 44.324 44.324 44.077 0.247 RESID 105 (I): N 120.427 120.427 117.085 3.342 RESID 105 (I): HA 5.277 5.277 5.331 -0.054 RESID 105 (I): CA 59.076 59.076 59.863 -0.787 RESID 105 (I): CB 43.036 43.036 42.966 0.070 RESID 106 (Y): N 123.027 123.027 126.281 -3.254 RESID 106 (Y): HA 5.706 5.706 4.866 0.840 RESID 106 (Y): CA 56.801 56.801 56.996 -0.195 RESID 106 (Y): CB 38.800 38.800 41.747 -2.947 RESID 107 (T): N 124.164 124.164 121.072 3.092 RESID 107 (T): HA 4.737 4.737 4.303 0.434 RESID 107 (T): CA 57.450 57.450 60.725 -3.275 RESID 107 (T): CB 70.580 70.580 70.491 0.089 RESID 108 (H): CB 29.242 29.242 28.342 0.900 RESID 109 (K): N 125.156 125.156 119.795 5.361 RESID 109 (K): HA 4.124 4.124 4.191 -0.067 RESID 109 (K): CA 57.887 57.887 57.101 0.786 RESID 109 (K): CB 33.884 33.884 32.699 1.185 RESID 110 (G): N 107.585 107.585 108.780 -1.195 RESID 110 (G): CA 44.252 44.252 44.230 0.022 RESID 111 (N): N 116.521 116.521 119.548 -3.027 RESID 111 (N): HA 4.577 4.577 4.481 0.096 RESID 111 (N): CA 55.173 55.173 55.731 -0.558 RESID 111 (N): CB 37.272 37.272 38.441 -1.169 RESID 112 (N): N 119.869 119.869 117.812 2.057 RESID 112 (N): HA 4.578 4.578 4.487 0.091 RESID 112 (N): CA 55.348 55.348 55.257 0.091 RESID 112 (N): CB 35.821 35.821 38.268 -2.447 RESID 113 (A): N 120.951 120.951 123.726 -2.775 RESID 113 (A): HA 3.547 3.547 3.820 -0.273 RESID 113 (A): CA 55.663 55.663 55.175 0.487 RESID 113 (A): CB 18.456 18.456 18.145 0.311 RESID 114 (F): N 112.128 112.128 116.257 -4.129 RESID 114 (F): HA 3.822 3.822 4.179 -0.357 RESID 114 (F): CA 62.380 62.380 61.647 0.733 RESID 114 (F): CB 38.583 38.583 38.251 0.333 RESID 115 (T): N 114.082 114.082 116.625 -2.543 RESID 115 (T): HA 3.789 3.789 4.009 -0.220 RESID 115 (T): CA 65.689 65.689 66.363 -0.674 RESID 115 (T): CB 68.577 68.577 68.418 0.159 RESID 116 (I): N 121.065 121.065 122.825 -1.760 RESID 116 (I): HA 3.758 3.758 3.633 0.125 RESID 116 (I): CA 64.654 64.654 65.905 -1.251 RESID 116 (I): CB 38.977 38.977 37.617 1.361 RESID 117 (L): N 116.126 116.126 119.561 -3.435 RESID 117 (L): HA 3.735 3.735 4.061 -0.326 RESID 117 (L): CA 57.642 57.642 57.661 -0.019 RESID 117 (L): CB 41.196 41.196 40.307 0.889 RESID 118 (K): N 119.753 119.753 120.445 -0.692 RESID 118 (K): HA 4.260 4.260 4.337 -0.077 RESID 118 (K): CA 59.008 59.008 59.475 -0.467 RESID 118 (K): CB 32.072 32.072 32.160 -0.088 RESID 119 (D): N 123.294 123.294 120.270 3.024 RESID 119 (D): HA 4.318 4.318 4.447 -0.129 RESID 119 (D): CA 57.456 57.456 56.630 0.826 RESID 119 (D): CB 39.937 39.937 40.926 -0.989 RESID 120 (L): N 116.265 116.265 118.367 -2.102 RESID 120 (L): HA 4.339 4.339 4.262 0.077 RESID 120 (L): CA 54.787 54.787 55.288 -0.501 RESID 120 (L): CB 42.807 42.807 42.324 0.483 RESID 121 (G): N 107.679 107.679 105.741 1.938 RESID 121 (G): CA 46.536 46.536 45.742 0.794 RESID 122 (V): N 106.458 106.458 111.075 -4.617 RESID 122 (V): HA 4.736 4.736 4.522 0.214 RESID 122 (V): CA 59.678 59.678 61.360 -1.682 RESID 122 (V): CB 33.131 33.131 32.667 0.464 RESID 123 (E): N 123.570 123.570 123.414 0.156 RESID 123 (E): HA 3.903 3.903 4.110 -0.207 RESID 123 (E): CA 59.787 59.787 59.902 -0.115 RESID 123 (E): CB 28.359 28.359 28.500 -0.141 RESID 124 (S): N 111.925 111.925 114.450 -2.525 RESID 124 (S): HA 4.054 4.054 4.247 -0.193 RESID 124 (S): CA 59.945 59.945 60.173 -0.228 RESID 124 (S): CB 62.342 62.342 62.583 -0.241 RESID 125 (Y): N 116.799 116.799 118.793 -1.994 RESID 125 (Y): HA 3.901 3.901 4.049 -0.148 RESID 125 (Y): CA 59.927 59.927 60.284 -0.357 RESID 125 (Y): CB 37.344 37.344 38.100 -0.756 RESID 126 (F): N 114.900 114.900 116.892 -1.992 RESID 126 (F): HA 4.437 4.437 4.872 -0.435 RESID 126 (F): CA 56.868 56.868 56.611 0.257 RESID 126 (F): CB 40.104 40.104 39.370 0.734 RESID 127 (T): N 123.007 123.007 118.782 4.225 RESID 127 (T): HA 3.890 3.890 4.108 -0.218 RESID 127 (T): CA 66.202 66.202 65.581 0.621 RESID 127 (T): CB 69.043 69.043 69.188 -0.145 RESID 128 (E): N 116.250 116.250 118.818 -2.568 RESID 128 (E): HA 4.632 4.632 4.815 -0.183 RESID 128 (E): CA 57.061 57.061 56.082 0.979 RESID 128 (E): CB 32.666 32.666 33.037 -0.371 RESID 129 (I): N 127.170 127.170 124.565 2.605 RESID 129 (I): HA 4.182 4.182 4.560 -0.378 RESID 129 (I): CA 61.410 61.410 60.605 0.805 RESID 129 (I): CB 39.038 39.038 39.052 -0.014 RESID 130 (L): N 128.197 128.197 129.262 -1.065 RESID 130 (L): HA 5.085 5.085 4.502 0.583 RESID 130 (L): CA 53.385 53.385 54.902 -1.517 RESID 130 (L): CB 44.029 44.029 42.187 1.842 RESID 131 (T): N 113.134 113.134 107.392 5.742 RESID 131 (T): HA 5.450 5.450 4.699 0.751 RESID 131 (T): CA 59.538 59.538 59.789 -0.251 RESID 131 (T): CB 71.719 71.719 71.041 0.678 RESID 132 (S): N 117.025 117.025 116.332 0.693 RESID 132 (S): HA 4.563 4.563 4.004 0.559 RESID 132 (S): CA 60.584 60.584 61.837 -1.253 RESID 132 (S): CB 62.613 62.613 63.017 -0.404 RESID 133 (Q): N 119.901 119.901 118.352 1.549 RESID 133 (Q): HA 4.420 4.420 4.120 0.300 RESID 133 (Q): CA 55.509 55.509 57.407 -1.898 RESID 133 (Q): CB 29.113 29.113 28.200 0.913 RESID 134 (S): N 115.961 115.961 113.981 1.980 RESID 134 (S): HA 4.290 4.290 3.759 0.531 RESID 134 (S): CA 60.999 60.999 59.852 1.147 RESID 134 (S): CB 63.306 63.306 63.200 0.106 RESID 135 (G): N 106.469 106.469 109.302 -2.833 RESID 135 (G): CA 45.304 45.304 45.169 0.135 RESID 136 (F): N 119.126 119.126 121.338 -2.212 RESID 136 (F): HA 4.720 4.720 4.334 0.386 RESID 136 (F): CA 56.865 56.865 56.601 0.264 RESID 136 (F): CB 40.494 40.494 38.967 1.527 RESID 137 (V): N 123.508 123.508 118.259 5.249 RESID 137 (V): HA 3.781 3.781 4.072 -0.291 RESID 137 (V): CA 63.511 63.511 63.168 0.343 RESID 137 (V): CB 31.403 31.403 32.015 -0.612 RESID 138 (R): N 125.266 125.266 122.834 2.432 RESID 138 (R): HA 4.088 4.088 4.493 -0.405 RESID 138 (R): CA 56.883 56.883 57.324 -0.441 RESID 138 (R): CB 31.299 31.299 31.021 0.278 RESID 140 (P): HA 4.171 4.171 4.494 -0.323 RESID 140 (P): CA 63.902 63.902 63.268 0.634 RESID 140 (P): CB 32.508 32.508 32.781 -0.273 RESID 141 (S): N 122.628 122.628 114.369 8.259 RESID 141 (S): HA 4.647 4.647 4.677 -0.030 RESID 141 (S): CA 57.046 57.046 55.863 1.183 RESID 141 (S): CB 63.590 63.590 63.882 -0.292 RESID 142 (P): HA 4.530 4.530 4.395 0.135 RESID 142 (P): CA 63.582 63.582 64.501 -0.919 RESID 142 (P): CB 33.353 33.353 32.108 1.245 RESID 143 (E): N 122.858 122.858 119.133 3.725 RESID 143 (E): HA 3.756 3.756 3.667 0.089 RESID 143 (E): CA 61.767 61.767 59.415 2.352 RESID 143 (E): CB 30.363 30.363 28.005 2.358 RESID 144 (A): N 119.464 119.464 120.201 -0.737 RESID 144 (A): HA 2.565 2.565 3.783 -1.218 RESID 144 (A): CA 54.814 54.814 54.147 0.667 RESID 144 (A): CB 18.091 18.091 17.504 0.587 RESID 145 (A): N 115.442 115.442 122.151 -6.709 RESID 145 (A): HA 3.714 3.714 3.927 -0.213 RESID 145 (A): CA 55.010 55.010 54.692 0.318 RESID 145 (A): CB 17.786 17.786 18.537 -0.751 RESID 146 (T): N 114.397 114.397 116.958 -2.561 RESID 146 (T): HA 3.557 3.557 3.778 -0.221 RESID 146 (T): CA 66.495 66.495 67.486 -0.990 RESID 146 (T): CB 68.300 68.300 68.741 -0.441 RESID 147 (Y): N 119.928 119.928 122.109 -2.181 RESID 147 (Y): HA 4.234 4.234 4.071 0.163 RESID 147 (Y): CA 60.170 60.170 62.223 -2.053 RESID 147 (Y): CB 37.540 37.540 38.293 -0.753 RESID 148 (L): N 120.501 120.501 117.422 3.079 RESID 148 (L): HA 3.527 3.527 3.640 -0.113 RESID 148 (L): CA 57.700 57.700 56.678 1.022 RESID 148 (L): CB 42.129 42.129 41.258 0.871 RESID 149 (L): N 117.961 117.961 120.124 -2.163 RESID 149 (L): HA 3.523 3.523 3.810 -0.287 RESID 149 (L): CA 58.605 58.605 58.172 0.433 RESID 149 (L): CB 41.636 41.636 41.242 0.394 RESID 150 (D): N 115.806 115.806 119.556 -3.750 RESID 150 (D): HA 4.273 4.273 4.292 -0.019 RESID 150 (D): CA 56.308 56.308 57.355 -1.047 RESID 150 (D): CB 41.280 41.280 40.545 0.735 RESID 151 (K): N 120.627 120.627 118.579 2.048 RESID 151 (K): HA 3.548 3.548 3.981 -0.433 RESID 151 (K): CA 59.473 59.473 58.743 0.730 RESID 151 (K): CB 32.847 32.847 32.682 0.165 RESID 152 (Y): N 111.882 111.882 117.251 -5.369 RESID 152 (Y): HA 4.338 4.338 4.546 -0.208 RESID 152 (Y): CA 58.205 58.205 57.769 0.437 RESID 152 (Y): CB 37.017 37.017 40.031 -3.014 RESID 153 (Q): N 117.831 117.831 116.213 1.618 RESID 153 (Q): HA 3.935 3.935 3.897 0.038 RESID 153 (Q): CA 56.255 56.255 56.825 -0.570 RESID 153 (Q): CB 25.780 25.780 25.881 -0.101 RESID 154 (L): N 117.373 117.373 118.687 -1.314 RESID 154 (L): HA 4.148 4.148 4.457 -0.309 RESID 154 (L): CA 53.615 53.615 54.576 -0.961 RESID 154 (L): CB 41.724 41.724 43.078 -1.354 RESID 155 (N): N 118.564 118.564 118.603 -0.039 RESID 155 (N): HA 4.881 4.881 4.876 0.005 RESID 155 (N): CA 51.682 51.682 53.087 -1.405 RESID 155 (N): CB 40.198 40.198 39.734 0.464 RESID 156 (S): N 127.297 127.297 119.577 7.720 RESID 156 (S): HA 3.732 3.732 4.151 -0.419 RESID 156 (S): CA 62.952 62.952 61.259 1.693 RESID 156 (S): CB 62.077 62.077 63.298 -1.221 RESID 157 (D): N 117.391 117.391 119.443 -2.052 RESID 157 (D): HA 4.421 4.421 4.511 -0.090 RESID 157 (D): CA 55.867 55.867 56.004 -0.137 RESID 157 (D): CB 40.399 40.399 40.862 -0.463 RESID 158 (N): N 114.852 114.852 116.554 -1.702 RESID 158 (N): HA 5.069 5.069 4.866 0.203 RESID 158 (N): CA 51.617 51.617 53.127 -1.510 RESID 158 (N): CB 40.756 40.756 39.266 1.490 RESID 159 (T): N 117.228 117.228 115.628 1.600 RESID 159 (T): HA 5.324 5.324 4.819 0.505 RESID 159 (T): CA 62.577 62.577 62.223 0.354 RESID 159 (T): CB 69.772 69.772 70.278 -0.506 RESID 160 (Y): N 124.030 124.030 118.725 5.305 RESID 160 (Y): HA 4.612 4.612 4.688 -0.076 RESID 160 (Y): CA 55.231 55.231 57.117 -1.886 RESID 160 (Y): CB 40.746 40.746 40.988 -0.242 RESID 161 (Y): N 124.249 124.249 125.388 -1.139 RESID 161 (Y): HA 5.806 5.806 5.114 0.692 RESID 161 (Y): CA 56.462 56.462 56.997 -0.535 RESID 161 (Y): CB 40.141 40.141 40.301 -0.160 RESID 162 (I): N 131.645 131.645 125.134 6.511 RESID 162 (I): HA 4.972 4.972 4.729 0.243 RESID 162 (I): CA 60.034 60.034 59.461 0.574 RESID 162 (I): CB 37.221 37.221 39.622 -2.401 RESID 163 (G): N 109.681 109.681 113.194 -3.513 RESID 163 (G): CA 45.523 45.523 44.727 0.796 RESID 164 (D): N 113.822 113.822 120.515 -6.693 RESID 164 (D): HA 5.064 5.064 5.082 -0.018 RESID 164 (D): CA 53.345 53.345 53.537 -0.192 RESID 164 (D): CB 41.876 41.876 41.319 0.557 RESID 165 (R): N 119.576 119.576 120.286 -0.710 RESID 165 (R): HA 5.091 5.091 4.755 0.336 RESID 165 (R): CA 54.305 54.305 54.301 0.004 RESID 165 (R): CB 34.387 34.387 33.591 0.796 RESID 166 (T): N 120.316 120.316 116.109 4.207 RESID 166 (T): HA 3.715 3.715 4.226 -0.511 RESID 166 (T): CA 66.995 66.995 63.606 3.389 RESID 166 (T): CB 67.943 67.943 69.124 -1.181 RESID 167 (L): N 120.408 120.408 119.242 1.166 RESID 167 (L): HA 4.106 4.106 4.531 -0.425 RESID 167 (L): CA 57.541 57.541 54.895 2.646 RESID 167 (L): CB 42.120 42.120 41.885 0.235 RESID 168 (D): N 118.800 118.800 121.657 -2.857 RESID 168 (D): HA 4.431 4.431 4.888 -0.457 RESID 168 (D): CA 57.240 57.240 57.564 -0.324 RESID 168 (D): CB 40.862 40.862 41.169 -0.307 RESID 169 (V): N 119.820 119.820 118.845 0.975 RESID 169 (V): HA 3.620 3.620 3.469 0.151 RESID 169 (V): CA 65.980 65.980 66.765 -0.785 RESID 169 (V): CB 31.171 31.171 31.326 -0.155 RESID 170 (E): N 118.557 118.557 120.459 -1.902 RESID 170 (E): HA 3.749 3.749 3.864 -0.115 RESID 170 (E): CA 59.353 59.353 60.017 -0.664 RESID 170 (E): CB 29.208 29.208 29.355 -0.147 RESID 171 (F): N 119.706 119.706 118.286 1.420 RESID 171 (F): HA 4.400 4.400 4.187 0.213 RESID 171 (F): CA 59.306 59.306 60.300 -0.994 RESID 171 (F): CB 39.393 39.393 37.968 1.425 RESID 172 (A): N 123.752 123.752 123.575 0.177 RESID 172 (A): HA 3.343 3.343 3.183 0.160 RESID 172 (A): CA 54.638 54.638 55.041 -0.403 RESID 172 (A): CB 18.505 18.505 17.625 0.880 RESID 173 (Q): N 118.543 118.543 118.150 0.393 RESID 173 (Q): HA 3.263 3.263 3.302 -0.039 RESID 173 (Q): CA 58.850 58.850 58.618 0.232 RESID 173 (Q): CB 27.690 27.690 28.212 -0.522 RESID 174 (N): N 118.639 118.639 117.566 1.073 RESID 174 (N): HA 4.259 4.259 4.432 -0.173 RESID 174 (N): CA 54.632 54.632 55.503 -0.871 RESID 174 (N): CB 37.060 37.060 38.685 -1.625 RESID 175 (S): N 113.373 113.373 114.467 -1.094 RESID 175 (S): HA 4.065 4.065 4.274 -0.209 RESID 175 (S): CA 58.692 58.692 61.105 -2.413 RESID 175 (S): CB 63.575 63.575 64.075 -0.500 RESID 176 (G): N 109.599 109.599 108.432 1.167 RESID 176 (G): CA 45.692 45.692 44.939 0.753 RESID 177 (I): N 110.604 110.604 111.637 -1.033 RESID 177 (I): HA 5.041 5.041 4.636 0.405 RESID 177 (I): CA 58.893 58.893 58.433 0.460 RESID 177 (I): CB 38.635 38.635 40.849 -2.214 RESID 178 (Q): N 117.813 117.813 118.677 -0.864 RESID 178 (Q): HA 4.319 4.319 4.830 -0.511 RESID 178 (Q): CA 54.267 54.267 55.034 -0.767 RESID 178 (Q): CB 31.266 31.266 29.666 1.600 RESID 179 (S): N 113.682 113.682 112.760 0.922 RESID 179 (S): HA 5.601 5.601 5.100 0.501 RESID 179 (S): CA 55.517 55.517 57.691 -2.174 RESID 179 (S): CB 64.547 64.547 66.706 -2.159 RESID 180 (I): N 130.824 130.824 121.931 8.893 RESID 180 (I): HA 4.904 4.904 4.863 0.041 RESID 180 (I): CA 60.730 60.730 60.639 0.091 RESID 180 (I): CB 39.280 39.280 39.172 0.108 RESID 181 (N): N 125.980 125.980 123.178 2.802 RESID 181 (N): HA 5.671 5.671 5.245 0.426 RESID 181 (N): CA 51.075 51.075 50.603 0.472 RESID 181 (N): CB 43.432 43.432 41.710 1.722 RESID 182 (F): N 123.613 123.613 116.399 7.214 RESID 182 (F): HA 5.109 5.109 4.757 0.352 RESID 182 (F): CA 59.022 59.022 59.600 -0.578 RESID 182 (F): CB 40.331 40.331 39.150 1.181 RESID 183 (L): N 122.398 122.398 112.923 9.475 RESID 183 (L): HA 4.400 4.400 4.830 -0.430 RESID 183 (L): CA 53.821 53.821 52.576 1.245 RESID 183 (L): CB 42.719 42.719 44.312 -1.593 RESID 184 (E): N 116.574 116.574 119.823 -3.249 RESID 184 (E): HA 3.940 3.940 4.546 -0.606 RESID 184 (E): CA 55.430 55.430 56.407 -0.978 RESID 184 (E): CB 30.780 30.780 31.115 -0.335 RESID 185 (S): N 114.820 114.820 114.403 0.417 RESID 185 (S): HA 4.601 4.601 4.714 -0.113 RESID 185 (S): CA 56.629 56.629 57.619 -0.990 RESID 185 (S): CB 64.665 64.665 64.302 0.363 RESID 186 (T): N 115.455 115.455 114.038 1.417 RESID 186 (T): HA 4.152 4.152 4.563 -0.411 RESID 186 (T): CA 62.539 62.539 63.015 -0.476 RESID 186 (T): CB 68.705 68.705 69.229 -0.524 RESID 187 (Y): N 123.322 123.322 121.475 1.847 RESID 187 (Y): HA 4.615 4.615 4.687 -0.072 RESID 187 (Y): CA 56.240 56.240 56.932 -0.692 RESID 187 (Y): CB 37.176 37.176 41.147 -3.970 RESID 188 (E): N 133.693 133.693 123.218 10.475 RESID 188 (E): HA 3.800 3.800 4.089 -0.289 RESID 188 (E): CA 58.389 58.389 57.071 1.319 RESID 188 (E): CB 28.479 28.479 29.802 -1.323 RESID 189 (G): CA 45.383 45.383 44.240 1.143 RESID 190 (N): N 117.760 117.760 119.051 -1.291 RESID 190 (N): HA 5.371 5.371 5.201 0.170 RESID 190 (N): CA 52.942 52.942 51.791 1.151 RESID 190 (N): CB 42.010 42.010 41.030 0.980 RESID 191 (H): N 125.920 125.920 125.019 0.901 RESID 191 (H): HA 4.436 4.436 4.866 -0.430 RESID 191 (H): CA 54.051 54.051 55.097 -1.046 RESID 191 (H): CB 28.771 28.771 31.606 -2.835 RESID 192 (R): N 125.626 125.626 125.952 -0.326 RESID 192 (R): HA 5.029 5.029 4.973 0.056 RESID 192 (R): CA 55.781 55.781 56.605 -0.824 RESID 192 (R): CB 30.357 30.357 31.060 -0.703 RESID 193 (I): N 120.996 120.996 118.807 2.189 RESID 193 (I): HA 4.508 4.508 5.011 -0.503 RESID 193 (I): CA 59.286 59.286 58.179 1.107 RESID 193 (I): CB 41.468 41.468 41.654 -0.186 RESID 194 (Q): N 116.823 116.823 121.519 -4.696 RESID 194 (Q): HA 4.619 4.619 4.755 -0.136 RESID 194 (Q): CA 55.862 55.862 56.014 -0.152 RESID 194 (Q): CB 30.379 30.379 29.988 0.390 RESID 195 (A): N 121.893 121.893 121.577 0.316 RESID 195 (A): HA 4.649 4.649 4.765 -0.116 RESID 195 (A): CA 50.744 50.744 50.878 -0.134 RESID 195 (A): CB 21.711 21.711 21.285 0.426 RESID 196 (L): N 122.418 122.418 121.354 1.064 RESID 196 (L): HA 3.931 3.931 4.318 -0.387 RESID 196 (L): CA 58.151 58.151 57.383 0.768 RESID 196 (L): CB 40.945 40.945 41.135 -0.190 RESID 197 (A): N 117.953 117.953 122.173 -4.220 RESID 197 (A): HA 3.933 3.933 3.836 0.097 RESID 197 (A): CA 53.997 53.997 55.501 -1.504 RESID 197 (A): CB 18.263 18.263 17.666 0.598 RESID 198 (D): N 115.994 115.994 118.009 -2.015 RESID 198 (D): HA 4.177 4.177 4.329 -0.152 RESID 198 (D): CA 55.874 55.874 56.788 -0.914 RESID 198 (D): CB 41.095 41.095 40.356 0.739 RESID 199 (I): N 120.350 120.350 119.046 1.304 RESID 199 (I): HA 3.184 3.184 3.530 -0.346 RESID 199 (I): CA 66.489 66.489 65.311 1.178 RESID 199 (I): CB 37.038 37.038 37.926 -0.888 RESID 200 (S): N 111.475 111.475 115.169 -3.694 RESID 200 (S): HA 2.845 2.845 3.466 -0.621 RESID 200 (S): CA 60.718 60.718 60.876 -0.158 RESID 200 (S): CB 60.653 60.653 61.802 -1.149 RESID 201 (R): N 119.614 119.614 120.124 -0.510 RESID 201 (R): HA 3.981 3.981 4.107 -0.126 RESID 201 (R): CA 57.621 57.621 58.080 -0.459 RESID 201 (R): CB 29.644 29.644 29.957 -0.313 RESID 202 (I): N 119.347 119.347 121.293 -1.946 RESID 202 (I): HA 3.388 3.388 3.519 -0.131 RESID 202 (I): CA 64.107 64.107 64.859 -0.752 RESID 202 (I): CB 37.519 37.519 37.412 0.107 RESID 203 (F): N 115.479 115.479 113.420 2.059 RESID 203 (F): HA 4.260 4.260 4.327 -0.067 RESID 203 (F): CA 58.686 58.686 59.410 -0.724 RESID 203 (F): CB 40.070 40.070 38.038 2.033 RESID 204 (E): N 120.316 120.316 116.547 3.769 RESID 204 (E): HA 4.385 4.385 4.556 -0.171 RESID 204 (E): CA 56.706 56.706 56.716 -0.010 RESID 204 (E): CB 30.363 30.363 31.123 -0.760 RESID 205 (T): N 114.855 114.855 115.089 -0.234 RESID 205 (T): HA 4.308 4.308 4.479 -0.171 RESID 205 (T): CA 61.673 61.673 61.269 0.404 RESID 205 (T): CB 69.606 69.606 68.561 1.045 N HA C CA CB H RESID 3 (K): 0.605 0.093 ----- -0.588 1.150 ----- RESID 4 (T): 2.827 -0.138 ----- 1.085 -1.054 ----- RESID 5 (A): 0.512 0.447 ----- 0.145 1.904 ----- RESID 6 (F): 2.990 0.001 ----- -3.843 -2.998 ----- RESID 7 (I): 3.441 -0.507 ----- -0.783 -2.391 ----- RESID 8 (W): 1.246 -0.975 ----- 2.336 -2.299 ----- RESID 9 (D): 0.584 -0.190 ----- -1.125 -1.194 ----- RESID 10 (L): ----- ----- ----- ----- 0.663 ----- RESID 11 (D): ----- -0.193 ----- 0.750 -1.625 ----- RESID 12 (G): 12.121 ----- ----- 0.449 ----- ----- RESID 13 (T): 1.433 -0.209 ----- 0.762 -1.550 ----- RESID 14 (L): -4.701 -0.192 ----- 0.954 1.960 ----- RESID 15 (L): -2.782 -0.261 ----- -0.373 -1.290 ----- RESID 16 (D): 1.372 0.228 ----- -0.261 -0.353 ----- RESID 17 (S): -3.899 0.452 ----- -3.295 0.860 ----- RESID 18 (Y): -0.658 -0.070 ----- 2.766 -0.481 ----- RESID 19 (E): -1.555 0.154 ----- -0.460 -1.069 ----- RESID 20 (A): 2.021 -0.274 ----- 0.406 0.088 ----- RESID 21 (I): -0.561 -0.072 ----- -1.021 0.404 ----- RESID 22 (L): 1.496 -0.102 ----- 0.260 -0.883 ----- RESID 23 (S): 1.376 -0.061 ----- 0.381 -0.218 ----- RESID 24 (G): -0.153 ----- ----- -0.096 ----- ----- RESID 25 (I): 2.893 -0.480 ----- -0.126 -0.982 ----- RESID 26 (E): 1.540 -0.416 ----- 0.261 0.153 ----- RESID 27 (E): 0.487 -0.141 ----- 0.239 0.086 ----- RESID 28 (T): 1.096 -0.467 ----- 0.628 -0.880 ----- RESID 29 (F): 0.266 -0.037 ----- -0.978 -3.107 ----- RESID 30 (A): 0.474 0.101 ----- -0.051 -0.665 ----- RESID 31 (Q): -1.236 -0.210 ----- 0.072 -1.129 ----- RESID 32 (F): -2.615 -0.175 ----- 0.555 0.904 ----- RESID 33 (S): -1.976 -0.194 ----- -0.688 -0.715 ----- RESID 34 (I): -1.262 -0.504 ----- -0.103 -0.403 ----- RESID 35 (P): ----- -0.270 ----- 0.955 -0.164 ----- RESID 36 (Y): 0.490 -0.042 ----- -0.960 1.408 ----- RESID 37 (D): 2.363 -0.274 ----- -1.141 -1.214 ----- RESID 38 (K): 0.496 -0.774 ----- 2.006 0.997 ----- RESID 39 (E): -4.697 -0.071 ----- -1.113 -0.103 ----- RESID 40 (K): 1.702 -0.057 ----- -0.192 0.552 ----- RESID 41 (V): 2.397 -0.137 ----- 0.346 -0.253 ----- RESID 42 (R): 0.532 -0.392 ----- 0.518 0.381 ----- RESID 43 (E): -3.075 -0.016 ----- -0.119 0.364 ----- RESID 44 (F): -0.289 -0.284 ----- 0.364 0.090 ----- RESID 45 (I): -4.555 -0.102 ----- 0.083 0.226 ----- RESID 46 (F): 0.694 0.236 ----- -1.382 -0.087 ----- RESID 47 (K): 2.220 -0.164 ----- 0.337 0.435 ----- RESID 48 (Y): 1.606 0.167 ----- -1.464 -1.791 ----- RESID 49 (S): -3.957 0.118 ----- 0.778 0.508 ----- RESID 50 (V): ----- -0.073 ----- 0.453 0.058 ----- RESID 51 (Q): -0.595 -0.070 ----- -0.216 -0.356 ----- RESID 52 (D): -2.374 -0.151 ----- 0.108 0.288 ----- RESID 53 (L): 0.605 0.231 ----- -0.400 -0.666 ----- RESID 54 (L): -1.666 0.024 ----- -0.705 -1.245 ----- RESID 55 (V): -1.767 -0.021 ----- -0.022 0.684 ----- RESID 56 (R): 0.980 -0.066 ----- 1.062 0.918 ----- RESID 57 (V): -3.975 0.278 ----- -1.087 0.219 ----- RESID 58 (A): 0.291 -0.093 ----- 0.111 -0.289 ----- RESID 59 (E): 0.144 0.015 ----- -0.007 -0.321 ----- RESID 60 (D): 1.893 -0.214 ----- 1.035 -0.388 ----- RESID 61 (R): -3.788 -0.210 ----- 0.403 -1.688 ----- RESID 62 (N): -0.741 -0.472 ----- 1.169 -1.691 ----- RESID 63 (L): -2.274 -0.116 ----- -0.653 -0.030 ----- RESID 64 (D): 0.981 -0.330 ----- -0.466 -1.502 ----- RESID 65 (V): 5.790 -0.262 ----- 0.057 -0.742 ----- RESID 66 (E): 0.851 -0.049 ----- -0.650 -0.232 ----- RESID 67 (V): 0.921 -0.149 ----- -0.013 0.038 ----- RESID 68 (L): -2.352 -0.162 ----- 0.141 0.648 ----- RESID 69 (N): -2.382 -0.154 ----- -0.489 0.550 ----- RESID 70 (Q): 1.694 -0.137 ----- 0.023 -0.370 ----- RESID 71 (V): 1.502 -0.158 ----- -0.027 -0.151 ----- RESID 72 (R): 2.787 -0.279 ----- 0.761 -0.317 ----- RESID 73 (A): 0.046 -0.265 ----- -0.005 -0.798 ----- RESID 74 (Q): -0.258 -0.189 ----- 0.540 -0.406 ----- RESID 75 (S): -3.275 -0.137 ----- -0.991 -0.312 ----- RESID 76 (L): 5.510 -0.088 ----- -0.393 -0.321 ----- RESID 77 (A): 0.581 0.070 ----- -0.798 0.284 ----- RESID 78 (E): 0.917 -0.237 ----- 0.410 0.395 ----- RESID 79 (K): 1.304 -0.270 ----- 0.737 -0.040 ----- RESID 80 (N): -2.692 -0.056 ----- -1.867 -0.603 ----- RESID 81 (A): 0.935 -0.298 ----- 0.296 -0.911 ----- RESID 82 (Q): 4.077 -0.126 ----- 1.359 -1.448 ----- RESID 83 (V): 3.439 0.107 ----- -0.216 1.727 ----- RESID 84 (V): -4.767 0.216 ----- -0.894 0.568 ----- RESID 85 (L): -4.715 0.171 ----- 0.221 2.309 ----- RESID 86 (M): 1.977 0.269 ----- -0.777 -0.195 ----- RESID 87 (P): ----- 0.016 ----- 0.243 0.953 ----- RESID 88 (G): 1.047 ----- ----- -0.175 ----- ----- RESID 89 (A): 0.287 -0.821 ----- 3.219 0.953 ----- RESID 90 (R): -2.514 -0.281 ----- 1.821 -0.360 ----- RESID 91 (E): -1.707 -0.160 ----- 1.085 -0.986 ----- RESID 92 (V): 1.359 0.343 ----- -0.761 -0.701 ----- RESID 93 (L): 2.872 0.178 ----- 0.076 0.554 ----- RESID 94 (A): -2.271 -0.351 ----- 0.145 0.069 ----- RESID 95 (W): -0.520 -0.078 ----- -0.671 -1.473 ----- RESID 96 (A): 5.363 -0.317 ----- 0.286 0.186 ----- RESID 97 (D): -0.987 -0.117 ----- 0.578 2.179 ----- RESID 98 (E): 0.318 -0.231 ----- -0.132 -0.316 ----- RESID 99 (S): 0.552 -0.142 ----- -0.475 -0.496 ----- RESID 100 (G): 0.532 ----- ----- 0.475 ----- ----- RESID 101 (I): 1.195 -0.521 ----- -0.550 0.603 ----- RESID 102 (Q): 0.846 -0.108 ----- 1.102 2.421 ----- RESID 103 (Q): -1.318 0.702 ----- 0.669 1.917 ----- RESID 104 (F): 2.124 -0.373 ----- -0.545 0.247 ----- RESID 105 (I): 3.342 -0.054 ----- -0.787 0.070 ----- RESID 106 (Y): -3.254 0.840 ----- -0.195 -2.947 ----- RESID 107 (T): 3.092 0.434 ----- -3.275 0.089 ----- RESID 108 (H): ----- ----- ----- ----- 0.900 ----- RESID 109 (K): 5.361 -0.067 ----- 0.786 1.185 ----- RESID 110 (G): -1.195 ----- ----- 0.022 ----- ----- RESID 111 (N): -3.027 0.096 ----- -0.558 -1.169 ----- RESID 112 (N): 2.057 0.091 ----- 0.091 -2.447 ----- RESID 113 (A): -2.775 -0.273 ----- 0.487 0.311 ----- RESID 114 (F): -4.129 -0.357 ----- 0.733 0.333 ----- RESID 115 (T): -2.543 -0.220 ----- -0.674 0.159 ----- RESID 116 (I): -1.760 0.125 ----- -1.251 1.361 ----- RESID 117 (L): -3.435 -0.326 ----- -0.019 0.889 ----- RESID 118 (K): -0.692 -0.077 ----- -0.467 -0.088 ----- RESID 119 (D): 3.024 -0.129 ----- 0.826 -0.989 ----- RESID 120 (L): -2.102 0.077 ----- -0.501 0.483 ----- RESID 121 (G): 1.938 ----- ----- 0.794 ----- ----- RESID 122 (V): -4.617 0.214 ----- -1.682 0.464 ----- RESID 123 (E): 0.156 -0.207 ----- -0.115 -0.141 ----- RESID 124 (S): -2.525 -0.193 ----- -0.228 -0.241 ----- RESID 125 (Y): -1.994 -0.148 ----- -0.357 -0.756 ----- RESID 126 (F): -1.992 -0.435 ----- 0.257 0.734 ----- RESID 127 (T): 4.225 -0.218 ----- 0.621 -0.145 ----- RESID 128 (E): -2.568 -0.183 ----- 0.979 -0.371 ----- RESID 129 (I): 2.605 -0.378 ----- 0.805 -0.014 ----- RESID 130 (L): -1.065 0.583 ----- -1.517 1.842 ----- RESID 131 (T): 5.742 0.751 ----- -0.251 0.678 ----- RESID 132 (S): 0.693 0.559 ----- -1.253 -0.404 ----- RESID 133 (Q): 1.549 0.300 ----- -1.898 0.913 ----- RESID 134 (S): 1.980 0.531 ----- 1.147 0.106 ----- RESID 135 (G): -2.833 ----- ----- 0.135 ----- ----- RESID 136 (F): -2.212 0.386 ----- 0.264 1.527 ----- RESID 137 (V): 5.249 -0.291 ----- 0.343 -0.612 ----- RESID 138 (R): 2.432 -0.405 ----- -0.441 0.278 ----- RESID 140 (P): ----- -0.323 ----- 0.634 -0.273 ----- RESID 141 (S): 8.259 -0.030 ----- 1.183 -0.292 ----- RESID 142 (P): ----- 0.135 ----- -0.919 1.245 ----- RESID 143 (E): 3.725 0.089 ----- 2.352 2.358 ----- RESID 144 (A): -0.737 -1.218 ----- 0.667 0.587 ----- RESID 145 (A): -6.709 -0.213 ----- 0.318 -0.751 ----- RESID 146 (T): -2.561 -0.221 ----- -0.990 -0.441 ----- RESID 147 (Y): -2.181 0.163 ----- -2.053 -0.753 ----- RESID 148 (L): 3.079 -0.113 ----- 1.022 0.871 ----- RESID 149 (L): -2.163 -0.287 ----- 0.433 0.394 ----- RESID 150 (D): -3.750 -0.019 ----- -1.047 0.735 ----- RESID 151 (K): 2.048 -0.433 ----- 0.730 0.165 ----- RESID 152 (Y): -5.369 -0.208 ----- 0.437 -3.014 ----- RESID 153 (Q): 1.618 0.038 ----- -0.570 -0.101 ----- RESID 154 (L): -1.314 -0.309 ----- -0.961 -1.354 ----- RESID 155 (N): -0.039 0.005 ----- -1.405 0.464 ----- RESID 156 (S): 7.720 -0.419 ----- 1.693 -1.221 ----- RESID 157 (D): -2.052 -0.090 ----- -0.137 -0.463 ----- RESID 158 (N): -1.702 0.203 ----- -1.510 1.490 ----- RESID 159 (T): 1.600 0.505 ----- 0.354 -0.506 ----- RESID 160 (Y): 5.305 -0.076 ----- -1.886 -0.242 ----- RESID 161 (Y): -1.139 0.692 ----- -0.535 -0.160 ----- RESID 162 (I): 6.511 0.243 ----- 0.574 -2.401 ----- RESID 163 (G): -3.513 ----- ----- 0.796 ----- ----- RESID 164 (D): -6.693 -0.018 ----- -0.192 0.557 ----- RESID 165 (R): -0.710 0.336 ----- 0.004 0.796 ----- RESID 166 (T): 4.207 -0.511 ----- 3.389 -1.181 ----- RESID 167 (L): 1.166 -0.425 ----- 2.646 0.235 ----- RESID 168 (D): -2.857 -0.457 ----- -0.324 -0.307 ----- RESID 169 (V): 0.975 0.151 ----- -0.785 -0.155 ----- RESID 170 (E): -1.902 -0.115 ----- -0.664 -0.147 ----- RESID 171 (F): 1.420 0.213 ----- -0.994 1.425 ----- RESID 172 (A): 0.177 0.160 ----- -0.403 0.880 ----- RESID 173 (Q): 0.393 -0.039 ----- 0.232 -0.522 ----- RESID 174 (N): 1.073 -0.173 ----- -0.871 -1.625 ----- RESID 175 (S): -1.094 -0.209 ----- -2.413 -0.500 ----- RESID 176 (G): 1.167 ----- ----- 0.753 ----- ----- RESID 177 (I): -1.033 0.405 ----- 0.460 -2.214 ----- RESID 178 (Q): -0.864 -0.511 ----- -0.767 1.600 ----- RESID 179 (S): 0.922 0.501 ----- -2.174 -2.159 ----- RESID 180 (I): 8.893 0.041 ----- 0.091 0.108 ----- RESID 181 (N): 2.802 0.426 ----- 0.472 1.722 ----- RESID 182 (F): 7.214 0.352 ----- -0.578 1.181 ----- RESID 183 (L): 9.475 -0.430 ----- 1.245 -1.593 ----- RESID 184 (E): -3.249 -0.606 ----- -0.978 -0.335 ----- RESID 185 (S): 0.417 -0.113 ----- -0.990 0.363 ----- RESID 186 (T): 1.417 -0.411 ----- -0.476 -0.524 ----- RESID 187 (Y): 1.847 -0.072 ----- -0.692 -3.970 ----- RESID 188 (E): 10.475 -0.289 ----- 1.319 -1.323 ----- RESID 189 (G): ----- ----- ----- 1.143 ----- ----- RESID 190 (N): -1.291 0.170 ----- 1.151 0.980 ----- RESID 191 (H): 0.901 -0.430 ----- -1.046 -2.835 ----- RESID 192 (R): -0.326 0.056 ----- -0.824 -0.703 ----- RESID 193 (I): 2.189 -0.503 ----- 1.107 -0.186 ----- RESID 194 (Q): -4.696 -0.136 ----- -0.152 0.390 ----- RESID 195 (A): 0.316 -0.116 ----- -0.134 0.426 ----- RESID 196 (L): 1.064 -0.387 ----- 0.768 -0.190 ----- RESID 197 (A): -4.220 0.097 ----- -1.504 0.598 ----- RESID 198 (D): -2.015 -0.152 ----- -0.914 0.739 ----- RESID 199 (I): 1.304 -0.346 ----- 1.178 -0.888 ----- RESID 200 (S): -3.694 -0.621 ----- -0.158 -1.149 ----- RESID 201 (R): -0.510 -0.126 ----- -0.459 -0.313 ----- RESID 202 (I): -1.946 -0.131 ----- -0.752 0.107 ----- RESID 203 (F): 2.059 -0.067 ----- -0.724 2.033 ----- RESID 204 (E): 3.769 -0.171 ----- -0.010 -0.760 ----- RESID 205 (T): -0.234 -0.171 ----- 0.404 1.045 ----- DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 194 Average Difference: -0.277 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 202 Average Difference: 0.093 +/- 0.308 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: 1.029 ppm Count: 201 Average Difference: 0.050 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 193 Average Difference: 0.139 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 122.329 -1.515 RESID 2 (Q): HA 4.247 4.247 4.338 -0.091 RESID 2 (Q): CA 55.830 55.830 56.104 -0.274 RESID 2 (Q): CB 29.136 29.136 29.241 -0.105 RESID 3 (K): N 122.403 122.403 119.389 3.014 RESID 3 (K): HA 4.184 4.184 3.934 0.250 RESID 3 (K): CA 56.803 56.803 57.154 -0.351 RESID 3 (K): CB 32.088 32.088 31.450 0.638 RESID 4 (T): N 122.564 122.564 113.389 9.175 RESID 4 (T): HA 5.060 5.060 4.844 0.216 RESID 4 (T): CA 62.390 62.390 62.590 -0.200 RESID 4 (T): CB 70.750 70.750 70.257 0.493 RESID 5 (A): N 127.062 127.062 126.311 0.751 RESID 5 (A): HA 5.577 5.577 4.929 0.648 RESID 5 (A): CA 50.324 50.324 50.873 -0.549 RESID 5 (A): CB 24.441 24.441 22.591 1.850 RESID 6 (F): N 121.363 121.363 118.596 2.767 RESID 6 (F): HA 5.576 5.576 5.834 -0.258 RESID 6 (F): CA 51.706 51.706 54.340 -2.634 RESID 6 (F): CB 41.224 41.224 43.944 -2.720 RESID 7 (I): N 123.065 123.065 119.910 3.155 RESID 7 (I): HA 4.560 4.560 4.960 -0.400 RESID 7 (I): CA 59.953 59.953 60.974 -1.021 RESID 7 (I): CB 39.488 39.488 40.848 -1.360 RESID 8 (W): N 127.163 127.163 127.040 0.123 RESID 8 (W): HA 4.349 4.349 4.861 -0.512 RESID 8 (W): CA 58.419 58.419 56.866 1.553 RESID 8 (W): CB 30.679 30.679 31.640 -0.961 RESID 9 (D): N 119.770 119.770 117.580 2.190 RESID 9 (D): HA 5.008 5.008 5.092 -0.084 RESID 9 (D): CA 52.650 52.650 52.916 -0.265 RESID 9 (D): CB 42.458 42.458 44.364 -1.906 RESID 10 (L): CB 44.069 44.069 43.258 0.811 RESID 11 (D): HA 4.170 4.170 4.376 -0.206 RESID 11 (D): CA 57.210 57.210 56.267 0.943 RESID 11 (D): CB 40.580 40.580 41.936 -1.356 RESID 12 (G): N 113.460 113.460 104.330 9.130 RESID 12 (G): CA 45.817 45.817 45.224 0.593 RESID 13 (T): N 114.900 114.900 114.436 0.464 RESID 13 (T): HA 4.280 4.280 4.306 -0.026 RESID 13 (T): CA 64.702 64.702 64.306 0.396 RESID 13 (T): CB 68.325 68.325 68.949 -0.624 RESID 14 (L): N 115.127 115.127 117.877 -2.750 RESID 14 (L): HA 4.319 4.319 4.474 -0.155 RESID 14 (L): CA 55.551 55.551 55.214 0.337 RESID 14 (L): CB 45.022 45.022 43.988 1.034 RESID 15 (L): N 114.497 114.497 118.522 -4.025 RESID 15 (L): HA 4.555 4.555 4.795 -0.240 RESID 15 (L): CA 52.747 52.747 53.595 -0.848 RESID 15 (L): CB 43.387 43.387 44.233 -0.846 RESID 16 (D): N 124.003 124.003 123.670 0.333 RESID 16 (D): HA 4.981 4.981 4.814 0.167 RESID 16 (D): CA 52.322 52.322 53.135 -0.812 RESID 16 (D): CB 39.475 39.475 39.030 0.445 RESID 17 (S): N 114.347 114.347 117.089 -2.742 RESID 17 (S): HA 4.745 4.745 4.198 0.547 RESID 17 (S): CA 57.390 57.390 60.805 -3.415 RESID 17 (S): CB 63.756 63.756 62.835 0.921 RESID 18 (Y): N 122.052 122.052 120.307 1.745 RESID 18 (Y): HA 4.213 4.213 4.186 0.027 RESID 18 (Y): CA 63.037 63.037 61.461 1.576 RESID 18 (Y): CB 36.913 36.913 37.766 -0.853 RESID 19 (E): N 118.110 118.110 118.821 -0.711 RESID 19 (E): HA 4.022 4.022 3.990 0.032 RESID 19 (E): CA 59.617 59.617 59.230 0.387 RESID 19 (E): CB 28.225 28.225 29.260 -1.035 RESID 20 (A): N 123.891 123.891 122.113 1.778 RESID 20 (A): HA 3.855 3.855 4.075 -0.220 RESID 20 (A): CA 55.197 55.197 55.065 0.133 RESID 20 (A): CB 18.324 18.324 18.551 -0.227 RESID 21 (I): N 119.273 119.273 119.143 0.130 RESID 21 (I): HA 3.585 3.585 3.628 -0.043 RESID 21 (I): CA 64.297 64.297 65.405 -1.108 RESID 21 (I): CB 38.337 38.337 37.994 0.343 RESID 22 (L): N 121.307 121.307 118.976 2.331 RESID 22 (L): HA 3.875 3.875 3.956 -0.081 RESID 22 (L): CA 58.470 58.470 58.101 0.369 RESID 22 (L): CB 39.871 39.871 41.337 -1.466 RESID 23 (S): N 116.237 116.237 113.939 2.298 RESID 23 (S): HA 4.085 4.085 4.138 -0.053 RESID 23 (S): CA 62.551 62.551 62.225 0.326 RESID 23 (S): CB 62.334 62.334 62.819 -0.485 RESID 24 (G): N 109.813 109.813 109.408 0.405 RESID 24 (G): CA 46.744 46.744 46.879 -0.135 RESID 25 (I): N 125.721 125.721 122.785 2.936 RESID 25 (I): HA 3.208 3.208 3.820 -0.612 RESID 25 (I): CA 65.163 65.163 64.583 0.580 RESID 25 (I): CB 36.781 36.781 37.882 -1.101 RESID 26 (E): N 122.409 122.409 120.002 2.407 RESID 26 (E): HA 2.424 2.424 2.723 -0.299 RESID 26 (E): CA 59.967 59.967 59.284 0.683 RESID 26 (E): CB 28.857 28.857 28.682 0.175 RESID 27 (E): N 118.448 118.448 118.464 -0.016 RESID 27 (E): HA 3.916 3.916 4.077 -0.161 RESID 27 (E): CA 59.390 59.390 59.357 0.033 RESID 27 (E): CB 29.837 29.837 29.405 0.432 RESID 28 (T): N 117.810 117.810 117.476 0.334 RESID 28 (T): HA 3.778 3.778 4.214 -0.436 RESID 28 (T): CA 67.418 67.418 66.291 1.127 RESID 28 (T): CB 68.057 68.057 68.664 -0.607 RESID 29 (F): N 121.353 121.353 120.209 1.144 RESID 29 (F): HA 4.223 4.223 4.283 -0.060 RESID 29 (F): CA 59.329 59.329 60.529 -1.200 RESID 29 (F): CB 34.988 34.988 38.171 -3.183 RESID 30 (A): N 121.612 121.612 121.333 0.279 RESID 30 (A): HA 4.190 4.190 4.025 0.165 RESID 30 (A): CA 55.066 55.066 55.486 -0.420 RESID 30 (A): CB 17.523 17.523 18.072 -0.549 RESID 31 (Q): N 117.110 117.110 118.398 -1.288 RESID 31 (Q): HA 3.850 3.850 4.049 -0.199 RESID 31 (Q): CA 58.169 58.169 58.241 -0.072 RESID 31 (Q): CB 27.732 27.732 28.690 -0.958 RESID 32 (F): N 114.473 114.473 115.724 -1.251 RESID 32 (F): HA 4.551 4.551 4.622 -0.071 RESID 32 (F): CA 57.540 57.540 57.565 -0.025 RESID 32 (F): CB 40.387 40.387 39.523 0.865 RESID 33 (S): N 113.652 113.652 115.679 -2.027 RESID 33 (S): HA 3.925 3.925 4.144 -0.219 RESID 33 (S): CA 58.846 58.846 59.563 -0.717 RESID 33 (S): CB 61.052 61.052 61.628 -0.576 RESID 34 (I): N 122.257 122.257 122.074 0.183 RESID 34 (I): HA 3.970 3.970 4.529 -0.559 RESID 34 (I): CA 58.227 58.227 58.235 -0.008 RESID 34 (I): CB 39.020 39.020 39.220 -0.200 RESID 35 (P): HA 4.158 4.158 4.401 -0.243 RESID 35 (P): CA 63.986 63.986 62.981 1.005 RESID 35 (P): CB 31.901 31.901 32.172 -0.271 RESID 36 (Y): N 125.280 125.280 124.532 0.748 RESID 36 (Y): HA 4.652 4.652 4.779 -0.127 RESID 36 (Y): CA 57.238 57.238 57.515 -0.277 RESID 36 (Y): CB 41.453 41.453 40.794 0.659 RESID 37 (D): N 130.120 130.120 126.761 3.359 RESID 37 (D): HA 4.441 4.441 4.804 -0.363 RESID 37 (D): CA 51.992 51.992 53.523 -1.531 RESID 37 (D): CB 42.016 42.016 43.447 -1.431 RESID 38 (K): N 125.978 125.978 125.880 0.098 RESID 38 (K): HA 3.144 3.144 3.720 -0.576 RESID 38 (K): CA 60.355 60.355 58.875 1.480 RESID 38 (K): CB 33.554 33.554 32.471 1.083 RESID 39 (E): N 114.411 114.411 118.314 -3.903 RESID 39 (E): HA 3.944 3.944 3.911 0.033 RESID 39 (E): CA 58.622 58.622 60.439 -1.817 RESID 39 (E): CB 28.674 28.674 28.800 -0.126 RESID 40 (K): N 120.252 120.252 118.422 1.830 RESID 40 (K): HA 4.037 4.037 4.108 -0.071 RESID 40 (K): CA 58.647 58.647 58.888 -0.241 RESID 40 (K): CB 32.272 32.272 31.859 0.413 RESID 41 (V): N 122.149 122.149 119.766 2.383 RESID 41 (V): HA 3.477 3.477 3.728 -0.251 RESID 41 (V): CA 67.209 67.209 65.719 1.490 RESID 41 (V): CB 30.955 30.955 30.741 0.214 RESID 42 (R): N 120.182 120.182 119.598 0.584 RESID 42 (R): HA 3.528 3.528 3.951 -0.423 RESID 42 (R): CA 60.002 60.002 59.391 0.611 RESID 42 (R): CB 29.920 29.920 29.418 0.502 RESID 43 (E): N 115.453 115.453 119.796 -4.343 RESID 43 (E): HA 3.850 3.850 3.825 0.025 RESID 43 (E): CA 59.047 59.047 59.113 -0.066 RESID 43 (E): CB 29.688 29.688 29.631 0.057 RESID 44 (F): N 119.694 119.694 120.479 -0.785 RESID 44 (F): HA 4.131 4.131 4.397 -0.266 RESID 44 (F): CA 62.113 62.113 61.831 0.282 RESID 44 (F): CB 39.815 39.815 39.542 0.273 RESID 45 (I): N 113.389 113.389 116.138 -2.749 RESID 45 (I): HA 3.892 3.892 4.363 -0.471 RESID 45 (I): CA 64.764 64.764 64.165 0.599 RESID 45 (I): CB 37.783 37.783 37.461 0.322 RESID 46 (F): N 119.349 119.349 119.602 -0.253 RESID 46 (F): HA 4.249 4.249 4.012 0.237 RESID 46 (F): CA 59.203 59.203 59.856 -0.653 RESID 46 (F): CB 38.529 38.529 38.928 -0.399 RESID 47 (K): N 119.458 119.458 116.625 2.833 RESID 47 (K): HA 3.793 3.793 3.786 0.007 RESID 47 (K): CA 58.171 58.171 58.260 -0.089 RESID 47 (K): CB 33.615 33.615 32.795 0.820 RESID 48 (Y): N 119.211 119.211 115.789 3.422 RESID 48 (Y): HA 4.640 4.640 4.628 0.012 RESID 48 (Y): CA 56.263 56.263 56.508 -0.245 RESID 48 (Y): CB 36.947 36.947 41.671 -4.724 RESID 49 (S): N 110.613 110.613 114.682 -4.069 RESID 49 (S): HA 4.790 4.790 4.953 -0.163 RESID 49 (S): CA 57.955 57.955 56.203 1.752 RESID 49 (S): CB 65.271 65.271 65.628 -0.357 RESID 50 (V): HA 3.689 3.689 3.822 -0.133 RESID 50 (V): CA 66.710 66.710 67.006 -0.296 RESID 50 (V): CB 31.236 31.236 31.717 -0.481 RESID 51 (Q): N 120.020 120.020 118.939 1.081 RESID 51 (Q): HA 3.907 3.907 4.018 -0.111 RESID 51 (Q): CA 59.509 59.509 59.453 0.056 RESID 51 (Q): CB 27.360 27.360 28.168 -0.808 RESID 52 (D): N 116.384 116.384 120.275 -3.891 RESID 52 (D): HA 4.307 4.307 4.425 -0.118 RESID 52 (D): CA 57.493 57.493 57.582 -0.089 RESID 52 (D): CB 40.877 40.877 41.148 -0.271 RESID 53 (L): N 121.833 121.833 121.564 0.269 RESID 53 (L): HA 3.636 3.636 3.303 0.333 RESID 53 (L): CA 57.677 57.677 58.014 -0.337 RESID 53 (L): CB 40.864 40.864 41.588 -0.724 RESID 54 (L): N 117.282 117.282 118.697 -1.415 RESID 54 (L): HA 3.877 3.877 3.761 0.116 RESID 54 (L): CA 57.851 57.851 58.049 -0.198 RESID 54 (L): CB 40.004 40.004 41.370 -1.367 RESID 55 (V): N 118.307 118.307 119.756 -1.449 RESID 55 (V): HA 3.436 3.436 3.554 -0.118 RESID 55 (V): CA 66.618 66.618 66.987 -0.369 RESID 55 (V): CB 31.999 31.999 31.213 0.786 RESID 56 (R): N 119.881 119.881 118.990 0.891 RESID 56 (R): HA 3.982 3.982 3.985 -0.003 RESID 56 (R): CA 58.609 58.609 58.233 0.376 RESID 56 (R): CB 29.933 29.933 29.016 0.917 RESID 57 (V): N 115.815 115.815 118.006 -2.191 RESID 57 (V): HA 3.730 3.730 3.946 -0.216 RESID 57 (V): CA 64.976 64.976 63.865 1.111 RESID 57 (V): CB 31.216 31.216 31.509 -0.293 RESID 58 (A): N 122.132 122.132 123.252 -1.120 RESID 58 (A): HA 3.640 3.640 3.820 -0.180 RESID 58 (A): CA 55.345 55.345 55.665 -0.320 RESID 58 (A): CB 17.556 17.556 18.116 -0.560 RESID 59 (E): N 117.496 117.496 117.001 0.495 RESID 59 (E): HA 4.004 4.004 4.056 -0.052 RESID 59 (E): CA 58.871 58.871 58.487 0.384 RESID 59 (E): CB 29.244 29.244 29.500 -0.256 RESID 60 (D): N 118.807 118.807 117.263 1.544 RESID 60 (D): HA 4.298 4.298 4.510 -0.212 RESID 60 (D): CA 56.881 56.881 55.250 1.631 RESID 60 (D): CB 41.121 41.121 41.144 -0.023 RESID 61 (R): N 114.261 114.261 118.874 -4.613 RESID 61 (R): HA 4.312 4.312 4.473 -0.161 RESID 61 (R): CA 54.130 54.130 54.335 -0.205 RESID 61 (R): CB 29.993 29.993 31.142 -1.149 RESID 62 (N): N 117.542 117.542 118.137 -0.595 RESID 62 (N): HA 4.329 4.329 4.800 -0.471 RESID 62 (N): CA 54.228 54.228 53.022 1.206 RESID 62 (N): CB 36.795 36.795 38.587 -1.792 RESID 63 (L): N 117.915 117.915 120.451 -2.536 RESID 63 (L): HA 4.536 4.536 4.702 -0.166 RESID 63 (L): CA 52.588 52.588 53.369 -0.781 RESID 63 (L): CB 45.196 45.196 45.466 -0.270 RESID 64 (D): N 120.276 120.276 119.301 0.975 RESID 64 (D): HA 4.585 4.585 4.895 -0.310 RESID 64 (D): CA 52.711 52.711 52.969 -0.258 RESID 64 (D): CB 41.699 41.699 44.620 -2.921 RESID 65 (V): N 128.221 128.221 122.976 5.245 RESID 65 (V): HA 3.408 3.408 3.586 -0.178 RESID 65 (V): CA 65.238 65.238 65.343 -0.105 RESID 65 (V): CB 31.564 31.564 32.225 -0.661 RESID 66 (E): N 120.317 120.317 117.378 2.939 RESID 66 (E): HA 4.119 4.119 4.133 -0.014 RESID 66 (E): CA 58.740 58.740 59.740 -1.000 RESID 66 (E): CB 28.611 28.611 28.988 -0.377 RESID 67 (V): N 120.128 120.128 120.008 0.120 RESID 67 (V): HA 3.704 3.704 3.845 -0.141 RESID 67 (V): CA 65.671 65.671 65.905 -0.234 RESID 67 (V): CB 31.416 31.416 31.850 -0.434 RESID 68 (L): N 118.223 118.223 119.383 -1.160 RESID 68 (L): HA 3.720 3.720 3.894 -0.174 RESID 68 (L): CA 58.337 58.337 57.849 0.488 RESID 68 (L): CB 41.701 41.701 41.068 0.633 RESID 69 (N): N 115.822 115.822 118.367 -2.545 RESID 69 (N): HA 4.258 4.258 4.557 -0.299 RESID 69 (N): CA 55.971 55.971 56.458 -0.487 RESID 69 (N): CB 38.425 38.425 38.461 -0.036 RESID 70 (Q): N 121.411 121.411 120.186 1.225 RESID 70 (Q): HA 4.012 4.012 4.041 -0.029 RESID 70 (Q): CA 58.849 58.849 58.975 -0.126 RESID 70 (Q): CB 28.149 28.149 28.944 -0.794 RESID 71 (V): N 120.434 120.434 117.410 3.024 RESID 71 (V): HA 3.613 3.613 3.819 -0.206 RESID 71 (V): CA 66.367 66.367 65.782 0.585 RESID 71 (V): CB 31.585 31.585 31.354 0.231 RESID 72 (R): N 122.174 122.174 121.108 1.066 RESID 72 (R): HA 3.834 3.834 3.991 -0.157 RESID 72 (R): CA 59.718 59.718 59.333 0.385 RESID 72 (R): CB 30.068 30.068 30.071 -0.003 RESID 73 (A): N 120.614 120.614 117.431 3.183 RESID 73 (A): HA 3.953 3.953 4.260 -0.307 RESID 73 (A): CA 54.381 54.381 54.081 0.300 RESID 73 (A): CB 18.135 18.135 19.213 -1.078 RESID 74 (Q): N 114.424 114.424 117.478 -3.054 RESID 74 (Q): HA 4.275 4.275 4.129 0.146 RESID 74 (Q): CA 54.842 54.842 56.702 -1.860 RESID 74 (Q): CB 28.863 28.863 28.860 0.003 RESID 75 (S): N 113.737 113.737 117.211 -3.474 RESID 75 (S): HA 4.222 4.222 4.380 -0.158 RESID 75 (S): CA 58.931 58.931 58.489 0.443 RESID 75 (S): CB 63.641 63.641 62.703 0.938 RESID 76 (L): N 132.236 132.236 127.991 4.245 RESID 76 (L): HA 4.049 4.049 3.931 0.118 RESID 76 (L): CA 56.992 56.992 57.254 -0.262 RESID 76 (L): CB 41.652 41.652 41.611 0.041 RESID 77 (A): N 122.734 122.734 120.984 1.750 RESID 77 (A): HA 3.905 3.905 3.869 0.036 RESID 77 (A): CA 54.677 54.677 54.956 -0.279 RESID 77 (A): CB 18.300 18.300 18.310 -0.010 RESID 78 (E): N 116.091 116.091 115.729 0.362 RESID 78 (E): HA 3.849 3.849 4.143 -0.294 RESID 78 (E): CA 58.714 58.714 58.514 0.200 RESID 78 (E): CB 29.120 29.120 29.366 -0.245 RESID 79 (K): N 119.239 119.239 117.119 2.120 RESID 79 (K): HA 3.940 3.940 4.267 -0.327 RESID 79 (K): CA 58.657 58.657 57.655 1.002 RESID 79 (K): CB 32.541 32.541 32.585 -0.044 RESID 80 (N): N 114.534 114.534 116.390 -1.856 RESID 80 (N): HA 4.577 4.577 4.678 -0.101 RESID 80 (N): CA 52.937 52.937 54.380 -1.442 RESID 80 (N): CB 38.585 38.585 39.704 -1.119 RESID 81 (A): N 123.795 123.795 123.271 0.524 RESID 81 (A): HA 4.126 4.126 4.232 -0.106 RESID 81 (A): CA 52.384 52.384 52.469 -0.085 RESID 81 (A): CB 19.065 19.065 19.538 -0.473 RESID 82 (Q): N 120.773 120.773 118.213 2.560 RESID 82 (Q): HA 4.246 4.246 4.500 -0.254 RESID 82 (Q): CA 55.792 55.792 54.960 0.832 RESID 82 (Q): CB 28.931 28.931 30.306 -1.375 RESID 83 (V): N 124.751 124.751 119.363 5.388 RESID 83 (V): HA 4.179 4.179 4.321 -0.142 RESID 83 (V): CA 61.998 61.998 61.376 0.622 RESID 83 (V): CB 33.163 33.163 33.057 0.106 RESID 84 (V): N 117.432 117.432 117.524 -0.092 RESID 84 (V): HA 4.637 4.637 4.504 0.133 RESID 84 (V): CA 58.712 58.712 60.498 -1.786 RESID 84 (V): CB 35.158 35.158 34.210 0.948 RESID 85 (L): N 119.969 119.969 121.213 -1.244 RESID 85 (L): HA 4.584 4.584 4.695 -0.111 RESID 85 (L): CA 54.538 54.538 53.768 0.770 RESID 85 (L): CB 42.554 42.554 42.839 -0.284 RESID 86 (M): N 120.935 120.935 118.646 2.289 RESID 86 (M): HA 4.493 4.493 4.435 0.058 RESID 86 (M): CA 53.201 53.201 54.916 -1.715 RESID 86 (M): CB 31.619 31.619 32.114 -0.495 RESID 87 (P): HA 4.343 4.343 4.292 0.051 RESID 87 (P): CA 64.058 64.058 64.121 -0.063 RESID 87 (P): CB 31.414 31.414 31.731 -0.317 RESID 88 (G): N 113.384 113.384 111.605 1.779 RESID 88 (G): CA 45.567 45.567 45.263 0.304 RESID 89 (A): N 123.112 123.112 125.128 -2.016 RESID 89 (A): HA 3.863 3.863 3.921 -0.058 RESID 89 (A): CA 55.435 55.435 54.565 0.870 RESID 89 (A): CB 20.206 20.206 18.493 1.713 RESID 90 (R): N 116.517 116.517 119.035 -2.518 RESID 90 (R): HA 3.524 3.524 3.783 -0.259 RESID 90 (R): CA 60.278 60.278 59.400 0.878 RESID 90 (R): CB 29.361 29.361 29.900 -0.539 RESID 91 (E): N 117.674 117.674 119.469 -1.795 RESID 91 (E): HA 3.904 3.904 3.962 -0.058 RESID 91 (E): CA 60.710 60.710 59.831 0.879 RESID 91 (E): CB 28.357 28.357 29.226 -0.869 RESID 92 (V): N 121.435 121.435 119.184 2.251 RESID 92 (V): HA 4.231 4.231 3.861 0.370 RESID 92 (V): CA 65.955 65.955 65.927 0.028 RESID 92 (V): CB 31.110 31.110 31.156 -0.046 RESID 93 (L): N 122.574 122.574 120.624 1.950 RESID 93 (L): HA 3.958 3.958 3.977 -0.019 RESID 93 (L): CA 58.084 58.084 57.981 0.103 RESID 93 (L): CB 40.955 40.955 40.246 0.709 RESID 94 (A): N 118.710 118.710 122.123 -3.413 RESID 94 (A): HA 3.922 3.922 4.336 -0.414 RESID 94 (A): CA 54.930 54.930 55.115 -0.185 RESID 94 (A): CB 18.285 18.285 18.402 -0.117 RESID 95 (W): N 121.304 121.304 121.180 0.124 RESID 95 (W): HA 4.073 4.073 4.185 -0.112 RESID 95 (W): CA 61.147 61.147 61.774 -0.627 RESID 95 (W): CB 27.769 27.769 29.566 -1.797 RESID 96 (A): N 125.853 125.853 120.826 5.027 RESID 96 (A): HA 2.621 2.621 3.331 -0.710 RESID 96 (A): CA 54.953 54.953 54.871 0.082 RESID 96 (A): CB 17.740 17.740 18.025 -0.285 RESID 97 (D): N 118.094 118.094 119.831 -1.737 RESID 97 (D): HA 4.162 4.162 4.306 -0.143 RESID 97 (D): CA 57.550 57.550 57.104 0.446 RESID 97 (D): CB 43.189 43.189 40.927 2.262 RESID 98 (E): N 120.130 120.130 118.941 1.189 RESID 98 (E): HA 3.828 3.828 4.138 -0.310 RESID 98 (E): CA 58.620 58.620 58.145 0.475 RESID 98 (E): CB 29.005 29.005 29.603 -0.598 RESID 99 (S): N 112.957 112.957 112.689 0.268 RESID 99 (S): HA 4.021 4.021 4.376 -0.355 RESID 99 (S): CA 58.908 58.908 57.657 1.251 RESID 99 (S): CB 62.867 62.867 63.200 -0.334 RESID 100 (G): N 108.185 108.185 109.673 -1.488 RESID 100 (G): CA 45.374 45.374 45.789 -0.415 RESID 101 (I): N 123.259 123.259 121.156 2.103 RESID 101 (I): HA 3.415 3.415 3.714 -0.299 RESID 101 (I): CA 61.293 61.293 61.821 -0.528 RESID 101 (I): CB 37.746 37.746 36.799 0.947 RESID 102 (Q): N 128.828 128.828 128.032 0.796 RESID 102 (Q): HA 3.988 3.988 4.126 -0.138 RESID 102 (Q): CA 56.172 56.172 54.756 1.416 RESID 102 (Q): CB 30.265 30.265 27.663 2.602 RESID 103 (Q): N 121.585 121.585 123.441 -1.856 RESID 103 (Q): HA 5.871 5.871 4.863 1.008 RESID 103 (Q): CA 55.881 55.881 55.831 0.050 RESID 103 (Q): CB 33.253 33.253 30.680 2.574 RESID 104 (F): N 120.327 120.327 119.633 0.694 RESID 104 (F): HA 5.377 5.377 5.811 -0.434 RESID 104 (F): CA 55.957 55.957 56.400 -0.443 RESID 104 (F): CB 44.324 44.324 44.205 0.119 RESID 105 (I): N 120.427 120.427 116.661 3.766 RESID 105 (I): HA 5.277 5.277 5.255 0.022 RESID 105 (I): CA 59.076 59.076 59.850 -0.774 RESID 105 (I): CB 43.036 43.036 42.772 0.264 RESID 106 (Y): N 123.027 123.027 125.639 -2.612 RESID 106 (Y): HA 5.706 5.706 4.976 0.730 RESID 106 (Y): CA 56.801 56.801 57.080 -0.279 RESID 106 (Y): CB 38.800 38.800 41.506 -2.706 RESID 107 (T): N 124.164 124.164 119.913 4.251 RESID 107 (T): HA 4.737 4.737 4.617 0.120 RESID 107 (T): CA 57.450 57.450 59.887 -2.437 RESID 107 (T): CB 70.580 70.580 70.269 0.311 RESID 108 (H): CB 29.242 29.242 28.982 0.260 RESID 109 (K): N 125.156 125.156 120.556 4.600 RESID 109 (K): HA 4.124 4.124 4.090 0.034 RESID 109 (K): CA 57.887 57.887 56.318 1.569 RESID 109 (K): CB 33.884 33.884 32.130 1.754 RESID 110 (G): N 107.585 107.585 109.380 -1.795 RESID 110 (G): CA 44.252 44.252 44.298 -0.046 RESID 111 (N): N 116.521 116.521 118.904 -2.383 RESID 111 (N): HA 4.577 4.577 4.504 0.073 RESID 111 (N): CA 55.173 55.173 56.091 -0.918 RESID 111 (N): CB 37.272 37.272 38.610 -1.338 RESID 112 (N): N 119.869 119.869 118.018 1.851 RESID 112 (N): HA 4.578 4.578 4.499 0.079 RESID 112 (N): CA 55.348 55.348 55.403 -0.055 RESID 112 (N): CB 35.821 35.821 38.531 -2.710 RESID 113 (A): N 120.951 120.951 123.617 -2.666 RESID 113 (A): HA 3.547 3.547 3.892 -0.345 RESID 113 (A): CA 55.663 55.663 55.141 0.522 RESID 113 (A): CB 18.456 18.456 18.299 0.157 RESID 114 (F): N 112.128 112.128 116.484 -4.356 RESID 114 (F): HA 3.822 3.822 4.197 -0.375 RESID 114 (F): CA 62.380 62.380 61.676 0.704 RESID 114 (F): CB 38.583 38.583 38.383 0.200 RESID 115 (T): N 114.082 114.082 115.692 -1.610 RESID 115 (T): HA 3.789 3.789 4.059 -0.270 RESID 115 (T): CA 65.689 65.689 66.481 -0.792 RESID 115 (T): CB 68.577 68.577 68.465 0.112 RESID 116 (I): N 121.065 121.065 122.277 -1.212 RESID 116 (I): HA 3.758 3.758 3.711 0.047 RESID 116 (I): CA 64.654 64.654 65.591 -0.937 RESID 116 (I): CB 38.977 38.977 37.697 1.280 RESID 117 (L): N 116.126 116.126 119.396 -3.270 RESID 117 (L): HA 3.735 3.735 4.093 -0.358 RESID 117 (L): CA 57.642 57.642 57.707 -0.065 RESID 117 (L): CB 41.196 41.196 40.280 0.916 RESID 118 (K): N 119.753 119.753 120.022 -0.269 RESID 118 (K): HA 4.260 4.260 4.013 0.247 RESID 118 (K): CA 59.008 59.008 60.226 -1.218 RESID 118 (K): CB 32.072 32.072 32.219 -0.147 RESID 119 (D): N 123.294 123.294 119.917 3.377 RESID 119 (D): HA 4.318 4.318 4.447 -0.129 RESID 119 (D): CA 57.456 57.456 57.088 0.368 RESID 119 (D): CB 39.937 39.937 40.969 -1.032 RESID 120 (L): N 116.265 116.265 117.619 -1.354 RESID 120 (L): HA 4.339 4.339 4.064 0.275 RESID 120 (L): CA 54.787 54.787 56.659 -1.872 RESID 120 (L): CB 42.807 42.807 42.764 0.043 RESID 121 (G): N 107.679 107.679 104.174 3.505 RESID 121 (G): CA 46.536 46.536 45.073 1.463 RESID 122 (V): N 106.458 106.458 112.503 -6.045 RESID 122 (V): HA 4.736 4.736 4.491 0.245 RESID 122 (V): CA 59.678 59.678 60.922 -1.244 RESID 122 (V): CB 33.131 33.131 32.533 0.598 RESID 123 (E): N 123.570 123.570 123.389 0.181 RESID 123 (E): HA 3.903 3.903 4.165 -0.262 RESID 123 (E): CA 59.787 59.787 60.282 -0.496 RESID 123 (E): CB 28.359 28.359 29.470 -1.111 RESID 124 (S): N 111.925 111.925 112.575 -0.650 RESID 124 (S): HA 4.054 4.054 4.281 -0.227 RESID 124 (S): CA 59.945 59.945 60.031 -0.086 RESID 124 (S): CB 62.342 62.342 62.508 -0.167 RESID 125 (Y): N 116.799 116.799 119.559 -2.760 RESID 125 (Y): HA 3.901 3.901 4.063 -0.162 RESID 125 (Y): CA 59.927 59.927 60.327 -0.400 RESID 125 (Y): CB 37.344 37.344 38.155 -0.811 RESID 126 (F): N 114.900 114.900 117.147 -2.247 RESID 126 (F): HA 4.437 4.437 4.834 -0.397 RESID 126 (F): CA 56.868 56.868 56.175 0.693 RESID 126 (F): CB 40.104 40.104 39.570 0.534 RESID 127 (T): N 123.007 123.007 118.867 4.140 RESID 127 (T): HA 3.890 3.890 4.049 -0.159 RESID 127 (T): CA 66.202 66.202 65.604 0.598 RESID 127 (T): CB 69.043 69.043 68.984 0.059 RESID 128 (E): N 116.250 116.250 118.482 -2.232 RESID 128 (E): HA 4.632 4.632 4.850 -0.218 RESID 128 (E): CA 57.061 57.061 56.185 0.876 RESID 128 (E): CB 32.666 32.666 33.858 -1.192 RESID 129 (I): N 127.170 127.170 123.679 3.491 RESID 129 (I): HA 4.182 4.182 4.671 -0.489 RESID 129 (I): CA 61.410 61.410 60.328 1.081 RESID 129 (I): CB 39.038 39.038 39.134 -0.096 RESID 130 (L): N 128.197 128.197 128.007 0.190 RESID 130 (L): HA 5.085 5.085 4.433 0.652 RESID 130 (L): CA 53.385 53.385 54.930 -1.545 RESID 130 (L): CB 44.029 44.029 41.997 2.032 RESID 131 (T): N 113.134 113.134 109.343 3.791 RESID 131 (T): HA 5.450 5.450 4.891 0.559 RESID 131 (T): CA 59.538 59.538 60.308 -0.770 RESID 131 (T): CB 71.719 71.719 70.619 1.100 RESID 132 (S): N 117.025 117.025 115.543 1.482 RESID 132 (S): HA 4.563 4.563 4.102 0.461 RESID 132 (S): CA 60.584 60.584 61.968 -1.383 RESID 132 (S): CB 62.613 62.613 62.693 -0.080 RESID 133 (Q): N 119.901 119.901 119.936 -0.035 RESID 133 (Q): HA 4.420 4.420 4.126 0.294 RESID 133 (Q): CA 55.509 55.509 57.584 -2.075 RESID 133 (Q): CB 29.113 29.113 27.990 1.123 RESID 134 (S): N 115.961 115.961 114.013 1.948 RESID 134 (S): HA 4.290 4.290 3.826 0.464 RESID 134 (S): CA 60.999 60.999 59.974 1.025 RESID 134 (S): CB 63.306 63.306 63.117 0.189 RESID 135 (G): N 106.469 106.469 109.280 -2.811 RESID 135 (G): CA 45.304 45.304 45.761 -0.457 RESID 136 (F): N 119.126 119.126 118.729 0.397 RESID 136 (F): HA 4.720 4.720 4.393 0.327 RESID 136 (F): CA 56.865 56.865 57.477 -0.612 RESID 136 (F): CB 40.494 40.494 38.729 1.765 RESID 137 (V): N 123.508 123.508 116.824 6.684 RESID 137 (V): HA 3.781 3.781 4.027 -0.246 RESID 137 (V): CA 63.511 63.511 62.627 0.885 RESID 137 (V): CB 31.403 31.403 32.236 -0.833 RESID 138 (R): N 125.266 125.266 121.263 4.003 RESID 138 (R): HA 4.088 4.088 4.340 -0.252 RESID 138 (R): CA 56.883 56.883 55.263 1.620 RESID 138 (R): CB 31.299 31.299 31.300 -0.002 RESID 140 (P): HA 4.171 4.171 4.410 -0.239 RESID 140 (P): CA 63.902 63.902 62.802 1.100 RESID 140 (P): CB 32.508 32.508 32.799 -0.291 RESID 141 (S): N 122.628 122.628 118.359 4.269 RESID 141 (S): HA 4.647 4.647 4.796 -0.149 RESID 141 (S): CA 57.046 57.046 55.725 1.321 RESID 141 (S): CB 63.590 63.590 63.615 -0.025 RESID 142 (P): HA 4.530 4.530 4.338 0.192 RESID 142 (P): CA 63.582 63.582 64.645 -1.063 RESID 142 (P): CB 33.353 33.353 31.899 1.454 RESID 143 (E): N 122.858 122.858 119.082 3.776 RESID 143 (E): HA 3.756 3.756 3.743 0.013 RESID 143 (E): CA 61.767 61.767 59.291 2.476 RESID 143 (E): CB 30.363 30.363 28.013 2.350 RESID 144 (A): N 119.464 119.464 119.523 -0.059 RESID 144 (A): HA 2.565 2.565 3.194 -0.629 RESID 144 (A): CA 54.814 54.814 53.611 1.203 RESID 144 (A): CB 18.091 18.091 17.605 0.486 RESID 145 (A): N 115.442 115.442 121.405 -5.963 RESID 145 (A): HA 3.714 3.714 3.987 -0.273 RESID 145 (A): CA 55.010 55.010 54.300 0.710 RESID 145 (A): CB 17.786 17.786 18.761 -0.975 RESID 146 (T): N 114.397 114.397 116.595 -2.198 RESID 146 (T): HA 3.557 3.557 3.834 -0.277 RESID 146 (T): CA 66.495 66.495 67.178 -0.683 RESID 146 (T): CB 68.300 68.300 68.511 -0.211 RESID 147 (Y): N 119.928 119.928 122.762 -2.834 RESID 147 (Y): HA 4.234 4.234 3.995 0.239 RESID 147 (Y): CA 60.170 60.170 61.984 -1.814 RESID 147 (Y): CB 37.540 37.540 38.186 -0.646 RESID 148 (L): N 120.501 120.501 117.587 2.914 RESID 148 (L): HA 3.527 3.527 3.700 -0.173 RESID 148 (L): CA 57.700 57.700 57.093 0.607 RESID 148 (L): CB 42.129 42.129 41.376 0.753 RESID 149 (L): N 117.961 117.961 120.221 -2.260 RESID 149 (L): HA 3.523 3.523 3.844 -0.321 RESID 149 (L): CA 58.605 58.605 58.109 0.496 RESID 149 (L): CB 41.636 41.636 41.361 0.275 RESID 150 (D): N 115.806 115.806 116.975 -1.169 RESID 150 (D): HA 4.273 4.273 4.440 -0.167 RESID 150 (D): CA 56.308 56.308 56.502 -0.194 RESID 150 (D): CB 41.280 41.280 40.757 0.523 RESID 151 (K): N 120.627 120.627 118.852 1.775 RESID 151 (K): HA 3.548 3.548 4.090 -0.542 RESID 151 (K): CA 59.473 59.473 57.978 1.495 RESID 151 (K): CB 32.847 32.847 32.745 0.102 RESID 152 (Y): N 111.882 111.882 117.095 -5.213 RESID 152 (Y): HA 4.338 4.338 4.689 -0.351 RESID 152 (Y): CA 58.205 58.205 58.154 0.051 RESID 152 (Y): CB 37.017 37.017 39.980 -2.963 RESID 153 (Q): N 117.831 117.831 116.122 1.709 RESID 153 (Q): HA 3.935 3.935 4.011 -0.076 RESID 153 (Q): CA 56.255 56.255 56.806 -0.551 RESID 153 (Q): CB 25.780 25.780 25.375 0.405 RESID 154 (L): N 117.373 117.373 118.446 -1.073 RESID 154 (L): HA 4.148 4.148 4.473 -0.325 RESID 154 (L): CA 53.615 53.615 53.701 -0.086 RESID 154 (L): CB 41.724 41.724 43.143 -1.419 RESID 155 (N): N 118.564 118.564 117.741 0.823 RESID 155 (N): HA 4.881 4.881 4.928 -0.047 RESID 155 (N): CA 51.682 51.682 52.341 -0.659 RESID 155 (N): CB 40.198 40.198 40.922 -0.724 RESID 156 (S): N 127.297 127.297 118.886 8.411 RESID 156 (S): HA 3.732 3.732 4.133 -0.401 RESID 156 (S): CA 62.952 62.952 61.933 1.019 RESID 156 (S): CB 62.077 62.077 63.116 -1.039 RESID 157 (D): N 117.391 117.391 117.526 -0.135 RESID 157 (D): HA 4.421 4.421 4.440 -0.019 RESID 157 (D): CA 55.867 55.867 55.943 -0.076 RESID 157 (D): CB 40.399 40.399 40.174 0.225 RESID 158 (N): N 114.852 114.852 117.263 -2.411 RESID 158 (N): HA 5.069 5.069 5.023 0.046 RESID 158 (N): CA 51.617 51.617 53.310 -1.693 RESID 158 (N): CB 40.756 40.756 39.704 1.052 RESID 159 (T): N 117.228 117.228 116.775 0.453 RESID 159 (T): HA 5.324 5.324 5.190 0.134 RESID 159 (T): CA 62.577 62.577 61.769 0.808 RESID 159 (T): CB 69.772 69.772 70.011 -0.239 RESID 160 (Y): N 124.030 124.030 128.292 -4.262 RESID 160 (Y): HA 4.612 4.612 4.911 -0.299 RESID 160 (Y): CA 55.231 55.231 57.273 -2.042 RESID 160 (Y): CB 40.746 40.746 39.786 0.960 RESID 161 (Y): N 124.249 124.249 125.110 -0.861 RESID 161 (Y): HA 5.806 5.806 4.908 0.898 RESID 161 (Y): CA 56.462 56.462 57.746 -1.284 RESID 161 (Y): CB 40.141 40.141 40.192 -0.051 RESID 162 (I): N 131.645 131.645 120.453 11.192 RESID 162 (I): HA 4.972 4.972 4.407 0.565 RESID 162 (I): CA 60.034 60.034 59.901 0.133 RESID 162 (I): CB 37.221 37.221 40.543 -3.322 RESID 163 (G): N 109.681 109.681 112.622 -2.941 RESID 163 (G): CA 45.523 45.523 45.366 0.157 RESID 164 (D): N 113.822 113.822 117.427 -3.605 RESID 164 (D): HA 5.064 5.064 4.982 0.082 RESID 164 (D): CA 53.345 53.345 54.068 -0.723 RESID 164 (D): CB 41.876 41.876 43.283 -1.407 RESID 165 (R): N 119.576 119.576 120.630 -1.054 RESID 165 (R): HA 5.091 5.091 4.738 0.353 RESID 165 (R): CA 54.305 54.305 54.198 0.107 RESID 165 (R): CB 34.387 34.387 32.954 1.433 RESID 166 (T): N 120.316 120.316 120.134 0.182 RESID 166 (T): HA 3.715 3.715 4.122 -0.407 RESID 166 (T): CA 66.995 66.995 66.102 0.893 RESID 166 (T): CB 67.943 67.943 69.052 -1.109 RESID 167 (L): N 120.408 120.408 119.648 0.760 RESID 167 (L): HA 4.106 4.106 4.176 -0.070 RESID 167 (L): CA 57.541 57.541 56.727 0.814 RESID 167 (L): CB 42.120 42.120 41.632 0.488 RESID 168 (D): N 118.800 118.800 119.993 -1.193 RESID 168 (D): HA 4.431 4.431 4.741 -0.310 RESID 168 (D): CA 57.240 57.240 57.569 -0.329 RESID 168 (D): CB 40.862 40.862 41.027 -0.165 RESID 169 (V): N 119.820 119.820 112.793 7.027 RESID 169 (V): HA 3.620 3.620 4.304 -0.684 RESID 169 (V): CA 65.980 65.980 63.623 2.357 RESID 169 (V): CB 31.171 31.171 31.946 -0.775 RESID 170 (E): N 118.557 118.557 122.780 -4.223 RESID 170 (E): HA 3.749 3.749 3.915 -0.166 RESID 170 (E): CA 59.353 59.353 60.100 -0.747 RESID 170 (E): CB 29.208 29.208 29.553 -0.345 RESID 171 (F): N 119.706 119.706 117.066 2.640 RESID 171 (F): HA 4.400 4.400 4.307 0.093 RESID 171 (F): CA 59.306 59.306 59.431 -0.125 RESID 171 (F): CB 39.393 39.393 37.712 1.681 RESID 172 (A): N 123.752 123.752 123.556 0.196 RESID 172 (A): HA 3.343 3.343 3.403 -0.060 RESID 172 (A): CA 54.638 54.638 54.897 -0.259 RESID 172 (A): CB 18.505 18.505 17.784 0.721 RESID 173 (Q): N 118.543 118.543 118.879 -0.336 RESID 173 (Q): HA 3.263 3.263 3.716 -0.453 RESID 173 (Q): CA 58.850 58.850 58.495 0.355 RESID 173 (Q): CB 27.690 27.690 28.488 -0.798 RESID 174 (N): N 118.639 118.639 118.081 0.558 RESID 174 (N): HA 4.259 4.259 4.475 -0.216 RESID 174 (N): CA 54.632 54.632 55.469 -0.837 RESID 174 (N): CB 37.060 37.060 38.328 -1.268 RESID 175 (S): N 113.373 113.373 113.733 -0.360 RESID 175 (S): HA 4.065 4.065 4.356 -0.291 RESID 175 (S): CA 58.692 58.692 59.687 -0.995 RESID 175 (S): CB 63.575 63.575 63.866 -0.291 RESID 176 (G): N 109.599 109.599 109.279 0.320 RESID 176 (G): CA 45.692 45.692 45.535 0.157 RESID 177 (I): N 110.604 110.604 111.089 -0.485 RESID 177 (I): HA 5.041 5.041 5.200 -0.159 RESID 177 (I): CA 58.893 58.893 58.261 0.632 RESID 177 (I): CB 38.635 38.635 40.949 -2.314 RESID 178 (Q): N 117.813 117.813 118.133 -0.320 RESID 178 (Q): HA 4.319 4.319 4.748 -0.429 RESID 178 (Q): CA 54.267 54.267 53.911 0.356 RESID 178 (Q): CB 31.266 31.266 30.656 0.610 RESID 179 (S): N 113.682 113.682 114.064 -0.382 RESID 179 (S): HA 5.601 5.601 5.223 0.378 RESID 179 (S): CA 55.517 55.517 57.929 -2.413 RESID 179 (S): CB 64.547 64.547 67.182 -2.635 RESID 180 (I): N 130.824 130.824 123.705 7.119 RESID 180 (I): HA 4.904 4.904 4.769 0.135 RESID 180 (I): CA 60.730 60.730 60.618 0.112 RESID 180 (I): CB 39.280 39.280 38.805 0.475 RESID 181 (N): N 125.980 125.980 122.691 3.289 RESID 181 (N): HA 5.671 5.671 5.194 0.477 RESID 181 (N): CA 51.075 51.075 50.807 0.268 RESID 181 (N): CB 43.432 43.432 41.497 1.935 RESID 182 (F): N 123.613 123.613 116.561 7.052 RESID 182 (F): HA 5.109 5.109 4.521 0.588 RESID 182 (F): CA 59.022 59.022 61.655 -2.633 RESID 182 (F): CB 40.331 40.331 39.130 1.201 RESID 183 (L): N 122.398 122.398 113.499 8.899 RESID 183 (L): HA 4.400 4.400 4.720 -0.320 RESID 183 (L): CA 53.821 53.821 52.073 1.748 RESID 183 (L): CB 42.719 42.719 43.190 -0.471 RESID 184 (E): N 116.574 116.574 120.572 -3.998 RESID 184 (E): HA 3.940 3.940 4.299 -0.359 RESID 184 (E): CA 55.430 55.430 56.859 -1.429 RESID 184 (E): CB 30.780 30.780 30.339 0.441 RESID 185 (S): N 114.820 114.820 115.226 -0.406 RESID 185 (S): HA 4.601 4.601 4.736 -0.135 RESID 185 (S): CA 56.629 56.629 57.418 -0.789 RESID 185 (S): CB 64.665 64.665 65.775 -1.110 RESID 186 (T): N 115.455 115.455 115.991 -0.536 RESID 186 (T): HA 4.152 4.152 4.232 -0.080 RESID 186 (T): CA 62.539 62.539 63.583 -1.044 RESID 186 (T): CB 68.705 68.705 68.818 -0.113 RESID 187 (Y): N 123.322 123.322 123.057 0.265 RESID 187 (Y): HA 4.615 4.615 4.696 -0.081 RESID 187 (Y): CA 56.240 56.240 55.361 0.879 RESID 187 (Y): CB 37.176 37.176 40.791 -3.615 RESID 188 (E): N 133.693 133.693 128.851 4.842 RESID 188 (E): HA 3.800 3.800 3.883 -0.083 RESID 188 (E): CA 58.389 58.389 58.063 0.326 RESID 188 (E): CB 28.479 28.479 29.058 -0.579 RESID 189 (G): CA 45.383 45.383 43.651 1.732 RESID 190 (N): N 117.760 117.760 119.831 -2.071 RESID 190 (N): HA 5.371 5.371 5.068 0.303 RESID 190 (N): CA 52.942 52.942 51.573 1.369 RESID 190 (N): CB 42.010 42.010 38.922 3.088 RESID 191 (H): N 125.920 125.920 126.695 -0.775 RESID 191 (H): HA 4.436 4.436 4.657 -0.221 RESID 191 (H): CA 54.051 54.051 56.032 -1.981 RESID 191 (H): CB 28.771 28.771 30.547 -1.776 RESID 192 (R): N 125.626 125.626 124.508 1.118 RESID 192 (R): HA 5.029 5.029 4.721 0.308 RESID 192 (R): CA 55.781 55.781 56.923 -1.142 RESID 192 (R): CB 30.357 30.357 31.191 -0.834 RESID 193 (I): N 120.996 120.996 115.571 5.425 RESID 193 (I): HA 4.508 4.508 4.934 -0.426 RESID 193 (I): CA 59.286 59.286 58.196 1.090 RESID 193 (I): CB 41.468 41.468 42.191 -0.723 RESID 194 (Q): N 116.823 116.823 121.960 -5.137 RESID 194 (Q): HA 4.619 4.619 4.723 -0.104 RESID 194 (Q): CA 55.862 55.862 55.889 -0.027 RESID 194 (Q): CB 30.379 30.379 30.147 0.232 RESID 195 (A): N 121.893 121.893 121.111 0.782 RESID 195 (A): HA 4.649 4.649 4.764 -0.115 RESID 195 (A): CA 50.744 50.744 51.049 -0.305 RESID 195 (A): CB 21.711 21.711 20.742 0.969 RESID 196 (L): N 122.418 122.418 120.655 1.763 RESID 196 (L): HA 3.931 3.931 4.205 -0.274 RESID 196 (L): CA 58.151 58.151 56.635 1.516 RESID 196 (L): CB 40.945 40.945 41.790 -0.845 RESID 197 (A): N 117.953 117.953 120.054 -2.101 RESID 197 (A): HA 3.933 3.933 4.013 -0.080 RESID 197 (A): CA 53.997 53.997 54.275 -0.278 RESID 197 (A): CB 18.263 18.263 17.963 0.300 RESID 198 (D): N 115.994 115.994 118.964 -2.970 RESID 198 (D): HA 4.177 4.177 4.360 -0.183 RESID 198 (D): CA 55.874 55.874 56.568 -0.694 RESID 198 (D): CB 41.095 41.095 40.624 0.471 RESID 199 (I): N 120.350 120.350 118.826 1.524 RESID 199 (I): HA 3.184 3.184 3.494 -0.310 RESID 199 (I): CA 66.489 66.489 65.080 1.409 RESID 199 (I): CB 37.038 37.038 37.587 -0.549 RESID 200 (S): N 111.475 111.475 115.114 -3.639 RESID 200 (S): HA 2.845 2.845 2.828 0.017 RESID 200 (S): CA 60.718 60.718 60.537 0.181 RESID 200 (S): CB 60.653 60.653 61.718 -1.065 RESID 201 (R): N 119.614 119.614 119.879 -0.265 RESID 201 (R): HA 3.981 3.981 4.212 -0.231 RESID 201 (R): CA 57.621 57.621 57.470 0.151 RESID 201 (R): CB 29.644 29.644 29.752 -0.108 RESID 202 (I): N 119.347 119.347 119.362 -0.015 RESID 202 (I): HA 3.388 3.388 3.596 -0.208 RESID 202 (I): CA 64.107 64.107 63.858 0.249 RESID 202 (I): CB 37.519 37.519 37.655 -0.136 RESID 203 (F): N 115.479 115.479 115.473 0.006 RESID 203 (F): HA 4.260 4.260 4.770 -0.510 RESID 203 (F): CA 58.686 58.686 58.128 0.558 RESID 203 (F): CB 40.070 40.070 40.624 -0.554 RESID 204 (E): N 120.316 120.316 117.434 2.882 RESID 204 (E): HA 4.385 4.385 4.745 -0.360 RESID 204 (E): CA 56.706 56.706 56.565 0.141 RESID 204 (E): CB 30.363 30.363 30.897 -0.534 RESID 205 (T): N 114.855 114.855 113.968 0.887 RESID 205 (T): HA 4.308 4.308 4.481 -0.173 RESID 205 (T): CA 61.673 61.673 62.042 -0.369 RESID 205 (T): CB 69.606 69.606 69.456 0.150 N HA C CA CB H RESID 3 (K): 3.014 0.250 ----- -0.351 0.638 ----- RESID 4 (T): 9.175 0.216 ----- -0.200 0.493 ----- RESID 5 (A): 0.751 0.648 ----- -0.549 1.850 ----- RESID 6 (F): 2.767 -0.258 ----- -2.634 -2.720 ----- RESID 7 (I): 3.155 -0.400 ----- -1.021 -1.360 ----- RESID 8 (W): 0.123 -0.512 ----- 1.553 -0.961 ----- RESID 9 (D): 2.190 -0.084 ----- -0.265 -1.906 ----- RESID 10 (L): ----- ----- ----- ----- 0.811 ----- RESID 11 (D): ----- -0.206 ----- 0.943 -1.356 ----- RESID 12 (G): 9.130 ----- ----- 0.593 ----- ----- RESID 13 (T): 0.464 -0.026 ----- 0.396 -0.624 ----- RESID 14 (L): -2.750 -0.155 ----- 0.337 1.034 ----- RESID 15 (L): -4.025 -0.240 ----- -0.848 -0.846 ----- RESID 16 (D): 0.333 0.167 ----- -0.812 0.445 ----- RESID 17 (S): -2.742 0.547 ----- -3.415 0.921 ----- RESID 18 (Y): 1.745 0.027 ----- 1.576 -0.853 ----- RESID 19 (E): -0.711 0.032 ----- 0.387 -1.035 ----- RESID 20 (A): 1.778 -0.220 ----- 0.133 -0.227 ----- RESID 21 (I): 0.130 -0.043 ----- -1.108 0.343 ----- RESID 22 (L): 2.331 -0.081 ----- 0.369 -1.466 ----- RESID 23 (S): 2.298 -0.053 ----- 0.326 -0.485 ----- RESID 24 (G): 0.405 ----- ----- -0.135 ----- ----- RESID 25 (I): 2.936 -0.612 ----- 0.580 -1.101 ----- RESID 26 (E): 2.407 -0.299 ----- 0.683 0.175 ----- RESID 27 (E): -0.016 -0.161 ----- 0.033 0.432 ----- RESID 28 (T): 0.334 -0.436 ----- 1.127 -0.607 ----- RESID 29 (F): 1.144 -0.060 ----- -1.200 -3.183 ----- RESID 30 (A): 0.279 0.165 ----- -0.420 -0.549 ----- RESID 31 (Q): -1.288 -0.199 ----- -0.072 -0.958 ----- RESID 32 (F): -1.251 -0.071 ----- -0.025 0.865 ----- RESID 33 (S): -2.027 -0.219 ----- -0.717 -0.576 ----- RESID 34 (I): 0.183 -0.559 ----- -0.008 -0.200 ----- RESID 35 (P): ----- -0.243 ----- 1.005 -0.271 ----- RESID 36 (Y): 0.748 -0.127 ----- -0.277 0.659 ----- RESID 37 (D): 3.359 -0.363 ----- -1.531 -1.431 ----- RESID 38 (K): 0.098 -0.576 ----- 1.480 1.083 ----- RESID 39 (E): -3.903 0.033 ----- -1.817 -0.126 ----- RESID 40 (K): 1.830 -0.071 ----- -0.241 0.413 ----- RESID 41 (V): 2.383 -0.251 ----- 1.490 0.214 ----- RESID 42 (R): 0.584 -0.423 ----- 0.611 0.502 ----- RESID 43 (E): -4.343 0.025 ----- -0.066 0.057 ----- RESID 44 (F): -0.785 -0.266 ----- 0.282 0.273 ----- RESID 45 (I): -2.749 -0.471 ----- 0.599 0.322 ----- RESID 46 (F): -0.253 0.237 ----- -0.653 -0.399 ----- RESID 47 (K): 2.833 0.007 ----- -0.089 0.820 ----- RESID 48 (Y): 3.422 0.012 ----- -0.245 -4.724 ----- RESID 49 (S): -4.069 -0.163 ----- 1.752 -0.357 ----- RESID 50 (V): ----- -0.133 ----- -0.296 -0.481 ----- RESID 51 (Q): 1.081 -0.111 ----- 0.056 -0.808 ----- RESID 52 (D): -3.891 -0.118 ----- -0.089 -0.271 ----- RESID 53 (L): 0.269 0.333 ----- -0.337 -0.724 ----- RESID 54 (L): -1.415 0.116 ----- -0.198 -1.367 ----- RESID 55 (V): -1.449 -0.118 ----- -0.369 0.786 ----- RESID 56 (R): 0.891 -0.003 ----- 0.376 0.917 ----- RESID 57 (V): -2.191 -0.216 ----- 1.111 -0.293 ----- RESID 58 (A): -1.120 -0.180 ----- -0.320 -0.560 ----- RESID 59 (E): 0.495 -0.052 ----- 0.384 -0.256 ----- RESID 60 (D): 1.544 -0.212 ----- 1.631 -0.023 ----- RESID 61 (R): -4.613 -0.161 ----- -0.205 -1.149 ----- RESID 62 (N): -0.595 -0.471 ----- 1.206 -1.792 ----- RESID 63 (L): -2.536 -0.166 ----- -0.781 -0.270 ----- RESID 64 (D): 0.975 -0.310 ----- -0.258 -2.921 ----- RESID 65 (V): 5.245 -0.178 ----- -0.105 -0.661 ----- RESID 66 (E): 2.939 -0.014 ----- -1.000 -0.377 ----- RESID 67 (V): 0.120 -0.141 ----- -0.234 -0.434 ----- RESID 68 (L): -1.160 -0.174 ----- 0.488 0.633 ----- RESID 69 (N): -2.545 -0.299 ----- -0.487 -0.036 ----- RESID 70 (Q): 1.225 -0.029 ----- -0.126 -0.794 ----- RESID 71 (V): 3.024 -0.206 ----- 0.585 0.231 ----- RESID 72 (R): 1.066 -0.157 ----- 0.385 -0.003 ----- RESID 73 (A): 3.183 -0.307 ----- 0.300 -1.078 ----- RESID 74 (Q): -3.054 0.146 ----- -1.860 0.003 ----- RESID 75 (S): -3.474 -0.158 ----- 0.443 0.938 ----- RESID 76 (L): 4.245 0.118 ----- -0.262 0.041 ----- RESID 77 (A): 1.750 0.036 ----- -0.279 -0.010 ----- RESID 78 (E): 0.362 -0.294 ----- 0.200 -0.245 ----- RESID 79 (K): 2.120 -0.327 ----- 1.002 -0.044 ----- RESID 80 (N): -1.856 -0.101 ----- -1.442 -1.119 ----- RESID 81 (A): 0.524 -0.106 ----- -0.085 -0.473 ----- RESID 82 (Q): 2.560 -0.254 ----- 0.832 -1.375 ----- RESID 83 (V): 5.388 -0.142 ----- 0.622 0.106 ----- RESID 84 (V): -0.092 0.133 ----- -1.786 0.948 ----- RESID 85 (L): -1.244 -0.111 ----- 0.770 -0.284 ----- RESID 86 (M): 2.289 0.058 ----- -1.715 -0.495 ----- RESID 87 (P): ----- 0.051 ----- -0.063 -0.317 ----- RESID 88 (G): 1.779 ----- ----- 0.304 ----- ----- RESID 89 (A): -2.016 -0.058 ----- 0.870 1.713 ----- RESID 90 (R): -2.518 -0.259 ----- 0.878 -0.539 ----- RESID 91 (E): -1.795 -0.058 ----- 0.879 -0.869 ----- RESID 92 (V): 2.251 0.370 ----- 0.028 -0.046 ----- RESID 93 (L): 1.950 -0.019 ----- 0.103 0.709 ----- RESID 94 (A): -3.413 -0.414 ----- -0.185 -0.117 ----- RESID 95 (W): 0.124 -0.112 ----- -0.627 -1.797 ----- RESID 96 (A): 5.027 -0.710 ----- 0.082 -0.285 ----- RESID 97 (D): -1.737 -0.143 ----- 0.446 2.262 ----- RESID 98 (E): 1.189 -0.310 ----- 0.475 -0.598 ----- RESID 99 (S): 0.268 -0.355 ----- 1.251 -0.334 ----- RESID 100 (G): -1.488 ----- ----- -0.415 ----- ----- RESID 101 (I): 2.103 -0.299 ----- -0.528 0.947 ----- RESID 102 (Q): 0.796 -0.138 ----- 1.416 2.602 ----- RESID 103 (Q): -1.856 1.008 ----- 0.050 2.574 ----- RESID 104 (F): 0.694 -0.434 ----- -0.443 0.119 ----- RESID 105 (I): 3.766 0.022 ----- -0.774 0.264 ----- RESID 106 (Y): -2.612 0.730 ----- -0.279 -2.706 ----- RESID 107 (T): 4.251 0.120 ----- -2.437 0.311 ----- RESID 108 (H): ----- ----- ----- ----- 0.260 ----- RESID 109 (K): 4.600 0.034 ----- 1.569 1.754 ----- RESID 110 (G): -1.795 ----- ----- -0.046 ----- ----- RESID 111 (N): -2.383 0.073 ----- -0.918 -1.338 ----- RESID 112 (N): 1.851 0.079 ----- -0.055 -2.710 ----- RESID 113 (A): -2.666 -0.345 ----- 0.522 0.157 ----- RESID 114 (F): -4.356 -0.375 ----- 0.704 0.200 ----- RESID 115 (T): -1.610 -0.270 ----- -0.792 0.112 ----- RESID 116 (I): -1.212 0.047 ----- -0.937 1.280 ----- RESID 117 (L): -3.270 -0.358 ----- -0.065 0.916 ----- RESID 118 (K): -0.269 0.247 ----- -1.218 -0.147 ----- RESID 119 (D): 3.377 -0.129 ----- 0.368 -1.032 ----- RESID 120 (L): -1.354 0.275 ----- -1.872 0.043 ----- RESID 121 (G): 3.505 ----- ----- 1.463 ----- ----- RESID 122 (V): -6.045 0.245 ----- -1.244 0.598 ----- RESID 123 (E): 0.181 -0.262 ----- -0.496 -1.111 ----- RESID 124 (S): -0.650 -0.227 ----- -0.086 -0.167 ----- RESID 125 (Y): -2.760 -0.162 ----- -0.400 -0.811 ----- RESID 126 (F): -2.247 -0.397 ----- 0.693 0.534 ----- RESID 127 (T): 4.140 -0.159 ----- 0.598 0.059 ----- RESID 128 (E): -2.232 -0.218 ----- 0.876 -1.192 ----- RESID 129 (I): 3.491 -0.489 ----- 1.081 -0.096 ----- RESID 130 (L): 0.190 0.652 ----- -1.545 2.032 ----- RESID 131 (T): 3.791 0.559 ----- -0.770 1.100 ----- RESID 132 (S): 1.482 0.461 ----- -1.383 -0.080 ----- RESID 133 (Q): -0.035 0.294 ----- -2.075 1.123 ----- RESID 134 (S): 1.948 0.464 ----- 1.025 0.189 ----- RESID 135 (G): -2.811 ----- ----- -0.457 ----- ----- RESID 136 (F): 0.397 0.327 ----- -0.612 1.765 ----- RESID 137 (V): 6.684 -0.246 ----- 0.885 -0.833 ----- RESID 138 (R): 4.003 -0.252 ----- 1.620 -0.002 ----- RESID 140 (P): ----- -0.239 ----- 1.100 -0.291 ----- RESID 141 (S): 4.269 -0.149 ----- 1.321 -0.025 ----- RESID 142 (P): ----- 0.192 ----- -1.063 1.454 ----- RESID 143 (E): 3.776 0.013 ----- 2.476 2.350 ----- RESID 144 (A): -0.059 -0.629 ----- 1.203 0.486 ----- RESID 145 (A): -5.963 -0.273 ----- 0.710 -0.975 ----- RESID 146 (T): -2.198 -0.277 ----- -0.683 -0.211 ----- RESID 147 (Y): -2.834 0.239 ----- -1.814 -0.646 ----- RESID 148 (L): 2.914 -0.173 ----- 0.607 0.753 ----- RESID 149 (L): -2.260 -0.321 ----- 0.496 0.275 ----- RESID 150 (D): -1.169 -0.167 ----- -0.194 0.523 ----- RESID 151 (K): 1.775 -0.542 ----- 1.495 0.102 ----- RESID 152 (Y): -5.213 -0.351 ----- 0.051 -2.963 ----- RESID 153 (Q): 1.709 -0.076 ----- -0.551 0.405 ----- RESID 154 (L): -1.073 -0.325 ----- -0.086 -1.419 ----- RESID 155 (N): 0.823 -0.047 ----- -0.659 -0.724 ----- RESID 156 (S): 8.411 -0.401 ----- 1.019 -1.039 ----- RESID 157 (D): -0.135 -0.019 ----- -0.076 0.225 ----- RESID 158 (N): -2.411 0.046 ----- -1.693 1.052 ----- RESID 159 (T): 0.453 0.134 ----- 0.808 -0.239 ----- RESID 160 (Y): -4.262 -0.299 ----- -2.042 0.960 ----- RESID 161 (Y): -0.861 0.898 ----- -1.284 -0.051 ----- RESID 162 (I): 11.192 0.565 ----- 0.133 -3.322 ----- RESID 163 (G): -2.941 ----- ----- 0.157 ----- ----- RESID 164 (D): -3.605 0.082 ----- -0.723 -1.407 ----- RESID 165 (R): -1.054 0.353 ----- 0.107 1.433 ----- RESID 166 (T): 0.182 -0.407 ----- 0.893 -1.109 ----- RESID 167 (L): 0.760 -0.070 ----- 0.814 0.488 ----- RESID 168 (D): -1.193 -0.310 ----- -0.329 -0.165 ----- RESID 169 (V): 7.027 -0.684 ----- 2.357 -0.775 ----- RESID 170 (E): -4.223 -0.166 ----- -0.747 -0.345 ----- RESID 171 (F): 2.640 0.093 ----- -0.125 1.681 ----- RESID 172 (A): 0.196 -0.060 ----- -0.259 0.721 ----- RESID 173 (Q): -0.336 -0.453 ----- 0.355 -0.798 ----- RESID 174 (N): 0.558 -0.216 ----- -0.837 -1.268 ----- RESID 175 (S): -0.360 -0.291 ----- -0.995 -0.291 ----- RESID 176 (G): 0.320 ----- ----- 0.157 ----- ----- RESID 177 (I): -0.485 -0.159 ----- 0.632 -2.314 ----- RESID 178 (Q): -0.320 -0.429 ----- 0.356 0.610 ----- RESID 179 (S): -0.382 0.378 ----- -2.413 -2.635 ----- RESID 180 (I): 7.119 0.135 ----- 0.112 0.475 ----- RESID 181 (N): 3.289 0.477 ----- 0.268 1.935 ----- RESID 182 (F): 7.052 0.588 ----- -2.633 1.201 ----- RESID 183 (L): 8.899 -0.320 ----- 1.748 -0.471 ----- RESID 184 (E): -3.998 -0.359 ----- -1.429 0.441 ----- RESID 185 (S): -0.406 -0.135 ----- -0.789 -1.110 ----- RESID 186 (T): -0.536 -0.080 ----- -1.044 -0.113 ----- RESID 187 (Y): 0.265 -0.081 ----- 0.879 -3.615 ----- RESID 188 (E): 4.842 -0.083 ----- 0.326 -0.579 ----- RESID 189 (G): ----- ----- ----- 1.732 ----- ----- RESID 190 (N): -2.071 0.303 ----- 1.369 3.088 ----- RESID 191 (H): -0.775 -0.221 ----- -1.981 -1.776 ----- RESID 192 (R): 1.118 0.308 ----- -1.142 -0.834 ----- RESID 193 (I): 5.425 -0.426 ----- 1.090 -0.723 ----- RESID 194 (Q): -5.137 -0.104 ----- -0.027 0.232 ----- RESID 195 (A): 0.782 -0.115 ----- -0.305 0.969 ----- RESID 196 (L): 1.763 -0.274 ----- 1.516 -0.845 ----- RESID 197 (A): -2.101 -0.080 ----- -0.278 0.300 ----- RESID 198 (D): -2.970 -0.183 ----- -0.694 0.471 ----- RESID 199 (I): 1.524 -0.310 ----- 1.409 -0.549 ----- RESID 200 (S): -3.639 0.017 ----- 0.181 -1.065 ----- RESID 201 (R): -0.265 -0.231 ----- 0.151 -0.108 ----- RESID 202 (I): -0.015 -0.208 ----- 0.249 -0.136 ----- RESID 203 (F): 0.006 -0.510 ----- 0.558 -0.554 ----- RESID 204 (E): 2.882 -0.360 ----- 0.141 -0.534 ----- RESID 205 (T): 0.887 -0.173 ----- -0.369 0.150 ----- DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 194 Average Difference: -0.403 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 202 Average Difference: 0.097 +/- 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: 0.990 ppm Count: 201 Average Difference: 0.027 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 193 Average Difference: 0.189 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 120.850 -0.036 RESID 2 (Q): HA 4.247 4.247 4.235 0.012 RESID 2 (Q): CA 55.830 55.830 56.278 -0.448 RESID 2 (Q): CB 29.136 29.136 29.611 -0.475 RESID 3 (K): N 122.403 122.403 121.350 1.053 RESID 3 (K): HA 4.184 4.184 4.098 0.086 RESID 3 (K): CA 56.803 56.803 56.824 -0.021 RESID 3 (K): CB 32.088 32.088 30.557 1.531 RESID 4 (T): N 122.564 122.564 117.933 4.631 RESID 4 (T): HA 5.060 5.060 4.924 0.136 RESID 4 (T): CA 62.390 62.390 61.567 0.823 RESID 4 (T): CB 70.750 70.750 71.430 -0.680 RESID 5 (A): N 127.062 127.062 127.524 -0.462 RESID 5 (A): HA 5.577 5.577 5.330 0.247 RESID 5 (A): CA 50.324 50.324 50.473 -0.149 RESID 5 (A): CB 24.441 24.441 22.753 1.688 RESID 6 (F): N 121.363 121.363 119.112 2.251 RESID 6 (F): HA 5.576 5.576 5.805 -0.229 RESID 6 (F): CA 51.706 51.706 55.165 -3.459 RESID 6 (F): CB 41.224 41.224 44.136 -2.912 RESID 7 (I): N 123.065 123.065 118.472 4.593 RESID 7 (I): HA 4.560 4.560 4.878 -0.318 RESID 7 (I): CA 59.953 59.953 60.889 -0.936 RESID 7 (I): CB 39.488 39.488 42.022 -2.534 RESID 8 (W): N 127.163 127.163 126.630 0.533 RESID 8 (W): HA 4.349 4.349 5.534 -1.185 RESID 8 (W): CA 58.419 58.419 56.723 1.696 RESID 8 (W): CB 30.679 30.679 32.829 -2.150 RESID 9 (D): N 119.770 119.770 121.893 -2.123 RESID 9 (D): HA 5.008 5.008 4.768 0.240 RESID 9 (D): CA 52.650 52.650 55.787 -3.137 RESID 9 (D): CB 42.458 42.458 41.439 1.019 RESID 10 (L): CB 44.069 44.069 40.859 3.210 RESID 11 (D): HA 4.170 4.170 4.850 -0.680 RESID 11 (D): CA 57.210 57.210 54.962 2.248 RESID 11 (D): CB 40.580 40.580 44.489 -3.909 RESID 12 (G): N 113.460 113.460 106.093 7.367 RESID 12 (G): CA 45.817 45.817 45.557 0.260 RESID 13 (T): N 114.900 114.900 116.349 -1.449 RESID 13 (T): HA 4.280 4.280 4.506 -0.226 RESID 13 (T): CA 64.702 64.702 64.834 -0.132 RESID 13 (T): CB 68.325 68.325 69.574 -1.249 RESID 14 (L): N 115.127 115.127 120.538 -5.411 RESID 14 (L): HA 4.319 4.319 4.559 -0.240 RESID 14 (L): CA 55.551 55.551 55.444 0.106 RESID 14 (L): CB 45.022 45.022 43.300 1.722 RESID 15 (L): N 114.497 114.497 115.774 -1.277 RESID 15 (L): HA 4.555 4.555 4.491 0.064 RESID 15 (L): CA 52.747 52.747 53.792 -1.045 RESID 15 (L): CB 43.387 43.387 41.973 1.414 RESID 16 (D): N 124.003 124.003 119.264 4.739 RESID 16 (D): HA 4.981 4.981 4.897 0.084 RESID 16 (D): CA 52.322 52.322 53.255 -0.933 RESID 16 (D): CB 39.475 39.475 41.222 -1.747 RESID 17 (S): N 114.347 114.347 117.359 -3.012 RESID 17 (S): HA 4.745 4.745 4.150 0.595 RESID 17 (S): CA 57.390 57.390 61.711 -4.321 RESID 17 (S): CB 63.756 63.756 62.437 1.319 RESID 18 (Y): N 122.052 122.052 123.068 -1.016 RESID 18 (Y): HA 4.213 4.213 4.136 0.077 RESID 18 (Y): CA 63.037 63.037 61.493 1.544 RESID 18 (Y): CB 36.913 36.913 37.567 -0.654 RESID 19 (E): N 118.110 118.110 118.763 -0.653 RESID 19 (E): HA 4.022 4.022 3.866 0.156 RESID 19 (E): CA 59.617 59.617 59.485 0.132 RESID 19 (E): CB 28.225 28.225 29.321 -1.096 RESID 20 (A): N 123.891 123.891 120.919 2.972 RESID 20 (A): HA 3.855 3.855 4.132 -0.277 RESID 20 (A): CA 55.197 55.197 54.741 0.456 RESID 20 (A): CB 18.324 18.324 18.697 -0.373 RESID 21 (I): N 119.273 119.273 119.146 0.127 RESID 21 (I): HA 3.585 3.585 3.662 -0.077 RESID 21 (I): CA 64.297 64.297 64.596 -0.299 RESID 21 (I): CB 38.337 38.337 37.746 0.591 RESID 22 (L): N 121.307 121.307 118.956 2.351 RESID 22 (L): HA 3.875 3.875 3.992 -0.117 RESID 22 (L): CA 58.470 58.470 57.630 0.840 RESID 22 (L): CB 39.871 39.871 41.186 -1.315 RESID 23 (S): N 116.237 116.237 115.873 0.364 RESID 23 (S): HA 4.085 4.085 4.080 0.005 RESID 23 (S): CA 62.551 62.551 63.030 -0.479 RESID 23 (S): CB 62.334 62.334 62.521 -0.187 RESID 24 (G): N 109.813 109.813 108.996 0.817 RESID 24 (G): CA 46.744 46.744 46.664 0.080 RESID 25 (I): N 125.721 125.721 122.107 3.614 RESID 25 (I): HA 3.208 3.208 3.676 -0.468 RESID 25 (I): CA 65.163 65.163 64.516 0.647 RESID 25 (I): CB 36.781 36.781 37.740 -0.959 RESID 26 (E): N 122.409 122.409 120.659 1.750 RESID 26 (E): HA 2.424 2.424 3.182 -0.758 RESID 26 (E): CA 59.967 59.967 59.651 0.316 RESID 26 (E): CB 28.857 28.857 28.375 0.482 RESID 27 (E): N 118.448 118.448 118.726 -0.278 RESID 27 (E): HA 3.916 3.916 4.003 -0.087 RESID 27 (E): CA 59.390 59.390 59.496 -0.106 RESID 27 (E): CB 29.837 29.837 29.548 0.289 RESID 28 (T): N 117.810 117.810 116.824 0.986 RESID 28 (T): HA 3.778 3.778 4.155 -0.377 RESID 28 (T): CA 67.418 67.418 66.990 0.427 RESID 28 (T): CB 68.057 68.057 68.879 -0.822 RESID 29 (F): N 121.353 121.353 120.408 0.945 RESID 29 (F): HA 4.223 4.223 4.289 -0.066 RESID 29 (F): CA 59.329 59.329 59.483 -0.153 RESID 29 (F): CB 34.988 34.988 38.199 -3.211 RESID 30 (A): N 121.612 121.612 121.880 -0.268 RESID 30 (A): HA 4.190 4.190 4.058 0.132 RESID 30 (A): CA 55.066 55.066 55.143 -0.077 RESID 30 (A): CB 17.523 17.523 18.128 -0.605 RESID 31 (Q): N 117.110 117.110 118.300 -1.190 RESID 31 (Q): HA 3.850 3.850 4.049 -0.199 RESID 31 (Q): CA 58.169 58.169 58.140 0.029 RESID 31 (Q): CB 27.732 27.732 28.984 -1.252 RESID 32 (F): N 114.473 114.473 115.785 -1.312 RESID 32 (F): HA 4.551 4.551 4.716 -0.165 RESID 32 (F): CA 57.540 57.540 57.146 0.394 RESID 32 (F): CB 40.387 40.387 39.213 1.174 RESID 33 (S): N 113.652 113.652 114.952 -1.300 RESID 33 (S): HA 3.925 3.925 4.109 -0.184 RESID 33 (S): CA 58.846 58.846 58.995 -0.149 RESID 33 (S): CB 61.052 61.052 62.069 -1.017 RESID 34 (I): N 122.257 122.257 121.666 0.591 RESID 34 (I): HA 3.970 3.970 4.361 -0.391 RESID 34 (I): CA 58.227 58.227 58.832 -0.605 RESID 34 (I): CB 39.020 39.020 38.443 0.577 RESID 35 (P): HA 4.158 4.158 4.483 -0.325 RESID 35 (P): CA 63.986 63.986 62.675 1.311 RESID 35 (P): CB 31.901 31.901 30.971 0.929 RESID 36 (Y): N 125.280 125.280 125.333 -0.053 RESID 36 (Y): HA 4.652 4.652 4.621 0.031 RESID 36 (Y): CA 57.238 57.238 58.719 -1.481 RESID 36 (Y): CB 41.453 41.453 39.767 1.686 RESID 37 (D): N 130.120 130.120 125.632 4.488 RESID 37 (D): HA 4.441 4.441 4.696 -0.255 RESID 37 (D): CA 51.992 51.992 53.468 -1.476 RESID 37 (D): CB 42.016 42.016 43.566 -1.550 RESID 38 (K): N 125.978 125.978 126.639 -0.661 RESID 38 (K): HA 3.144 3.144 3.840 -0.696 RESID 38 (K): CA 60.355 60.355 58.807 1.548 RESID 38 (K): CB 33.554 33.554 32.673 0.881 RESID 39 (E): N 114.411 114.411 119.358 -4.947 RESID 39 (E): HA 3.944 3.944 3.979 -0.035 RESID 39 (E): CA 58.622 58.622 59.686 -1.064 RESID 39 (E): CB 28.674 28.674 29.371 -0.697 RESID 40 (K): N 120.252 120.252 118.324 1.928 RESID 40 (K): HA 4.037 4.037 4.116 -0.079 RESID 40 (K): CA 58.647 58.647 58.915 -0.268 RESID 40 (K): CB 32.272 32.272 32.298 -0.026 RESID 41 (V): N 122.149 122.149 120.749 1.400 RESID 41 (V): HA 3.477 3.477 3.760 -0.283 RESID 41 (V): CA 67.209 67.209 65.800 1.409 RESID 41 (V): CB 30.955 30.955 31.503 -0.548 RESID 42 (R): N 120.182 120.182 120.743 -0.561 RESID 42 (R): HA 3.528 3.528 3.909 -0.381 RESID 42 (R): CA 60.002 60.002 60.529 -0.527 RESID 42 (R): CB 29.920 29.920 30.038 -0.118 RESID 43 (E): N 115.453 115.453 118.292 -2.839 RESID 43 (E): HA 3.850 3.850 4.168 -0.318 RESID 43 (E): CA 59.047 59.047 59.506 -0.459 RESID 43 (E): CB 29.688 29.688 29.351 0.337 RESID 44 (F): N 119.694 119.694 119.462 0.232 RESID 44 (F): HA 4.131 4.131 4.397 -0.266 RESID 44 (F): CA 62.113 62.113 61.258 0.855 RESID 44 (F): CB 39.815 39.815 39.580 0.235 RESID 45 (I): N 113.389 113.389 118.217 -4.828 RESID 45 (I): HA 3.892 3.892 3.810 0.082 RESID 45 (I): CA 64.764 64.764 64.899 -0.135 RESID 45 (I): CB 37.783 37.783 37.646 0.137 RESID 46 (F): N 119.349 119.349 117.960 1.389 RESID 46 (F): HA 4.249 4.249 4.149 0.100 RESID 46 (F): CA 59.203 59.203 60.618 -1.415 RESID 46 (F): CB 38.529 38.529 39.136 -0.607 RESID 47 (K): N 119.458 119.458 116.489 2.969 RESID 47 (K): HA 3.793 3.793 3.981 -0.188 RESID 47 (K): CA 58.171 58.171 56.794 1.377 RESID 47 (K): CB 33.615 33.615 34.403 -0.788 RESID 48 (Y): N 119.211 119.211 117.893 1.318 RESID 48 (Y): HA 4.640 4.640 4.641 -0.001 RESID 48 (Y): CA 56.263 56.263 56.519 -0.256 RESID 48 (Y): CB 36.947 36.947 40.118 -3.171 RESID 49 (S): N 110.613 110.613 113.927 -3.314 RESID 49 (S): HA 4.790 4.790 4.749 0.041 RESID 49 (S): CA 57.955 57.955 56.246 1.709 RESID 49 (S): CB 65.271 65.271 64.599 0.672 RESID 50 (V): HA 3.689 3.689 3.794 -0.105 RESID 50 (V): CA 66.710 66.710 65.974 0.736 RESID 50 (V): CB 31.236 31.236 32.106 -0.870 RESID 51 (Q): N 120.020 120.020 118.885 1.135 RESID 51 (Q): HA 3.907 3.907 3.885 0.022 RESID 51 (Q): CA 59.509 59.509 59.331 0.178 RESID 51 (Q): CB 27.360 27.360 28.195 -0.835 RESID 52 (D): N 116.384 116.384 119.912 -3.528 RESID 52 (D): HA 4.307 4.307 4.371 -0.064 RESID 52 (D): CA 57.493 57.493 57.534 -0.041 RESID 52 (D): CB 40.877 40.877 40.792 0.085 RESID 53 (L): N 121.833 121.833 121.041 0.792 RESID 53 (L): HA 3.636 3.636 3.285 0.351 RESID 53 (L): CA 57.677 57.677 57.985 -0.308 RESID 53 (L): CB 40.864 40.864 41.448 -0.584 RESID 54 (L): N 117.282 117.282 118.643 -1.361 RESID 54 (L): HA 3.877 3.877 3.908 -0.031 RESID 54 (L): CA 57.851 57.851 58.807 -0.956 RESID 54 (L): CB 40.004 40.004 41.237 -1.233 RESID 55 (V): N 118.307 118.307 119.379 -1.072 RESID 55 (V): HA 3.436 3.436 3.411 0.025 RESID 55 (V): CA 66.618 66.618 66.856 -0.238 RESID 55 (V): CB 31.999 31.999 31.395 0.604 RESID 56 (R): N 119.881 119.881 119.176 0.705 RESID 56 (R): HA 3.982 3.982 3.959 0.023 RESID 56 (R): CA 58.609 58.609 58.375 0.234 RESID 56 (R): CB 29.933 29.933 28.918 1.016 RESID 57 (V): N 115.815 115.815 119.549 -3.734 RESID 57 (V): HA 3.730 3.730 3.726 0.004 RESID 57 (V): CA 64.976 64.976 64.970 0.006 RESID 57 (V): CB 31.216 31.216 31.186 0.030 RESID 58 (A): N 122.132 122.132 122.261 -0.129 RESID 58 (A): HA 3.640 3.640 3.810 -0.170 RESID 58 (A): CA 55.345 55.345 55.474 -0.129 RESID 58 (A): CB 17.556 17.556 17.991 -0.435 RESID 59 (E): N 117.496 117.496 117.904 -0.408 RESID 59 (E): HA 4.004 4.004 4.038 -0.034 RESID 59 (E): CA 58.871 58.871 58.753 0.118 RESID 59 (E): CB 29.244 29.244 29.569 -0.325 RESID 60 (D): N 118.807 118.807 118.482 0.325 RESID 60 (D): HA 4.298 4.298 4.471 -0.173 RESID 60 (D): CA 56.881 56.881 55.946 0.935 RESID 60 (D): CB 41.121 41.121 41.503 -0.382 RESID 61 (R): N 114.261 114.261 117.852 -3.591 RESID 61 (R): HA 4.312 4.312 4.467 -0.155 RESID 61 (R): CA 54.130 54.130 54.321 -0.191 RESID 61 (R): CB 29.993 29.993 30.777 -0.784 RESID 62 (N): N 117.542 117.542 117.121 0.421 RESID 62 (N): HA 4.329 4.329 4.736 -0.407 RESID 62 (N): CA 54.228 54.228 53.113 1.115 RESID 62 (N): CB 36.795 36.795 38.800 -2.005 RESID 63 (L): N 117.915 117.915 120.130 -2.215 RESID 63 (L): HA 4.536 4.536 4.638 -0.102 RESID 63 (L): CA 52.588 52.588 54.001 -1.413 RESID 63 (L): CB 45.196 45.196 43.380 1.816 RESID 64 (D): N 120.276 120.276 118.466 1.810 RESID 64 (D): HA 4.585 4.585 4.754 -0.169 RESID 64 (D): CA 52.711 52.711 53.169 -0.458 RESID 64 (D): CB 41.699 41.699 44.011 -2.312 RESID 65 (V): N 128.221 128.221 125.782 2.439 RESID 65 (V): HA 3.408 3.408 3.585 -0.177 RESID 65 (V): CA 65.238 65.238 65.383 -0.145 RESID 65 (V): CB 31.564 31.564 32.391 -0.827 RESID 66 (E): N 120.317 120.317 118.712 1.605 RESID 66 (E): HA 4.119 4.119 3.980 0.139 RESID 66 (E): CA 58.740 58.740 59.753 -1.013 RESID 66 (E): CB 28.611 28.611 29.284 -0.673 RESID 67 (V): N 120.128 120.128 119.560 0.568 RESID 67 (V): HA 3.704 3.704 3.792 -0.088 RESID 67 (V): CA 65.671 65.671 65.938 -0.267 RESID 67 (V): CB 31.416 31.416 31.695 -0.279 RESID 68 (L): N 118.223 118.223 119.463 -1.240 RESID 68 (L): HA 3.720 3.720 3.878 -0.158 RESID 68 (L): CA 58.337 58.337 56.780 1.557 RESID 68 (L): CB 41.701 41.701 39.813 1.888 RESID 69 (N): N 115.822 115.822 118.184 -2.362 RESID 69 (N): HA 4.258 4.258 4.402 -0.144 RESID 69 (N): CA 55.971 55.971 56.323 -0.352 RESID 69 (N): CB 38.425 38.425 37.840 0.585 RESID 70 (Q): N 121.411 121.411 119.785 1.626 RESID 70 (Q): HA 4.012 4.012 4.073 -0.061 RESID 70 (Q): CA 58.849 58.849 58.852 -0.003 RESID 70 (Q): CB 28.149 28.149 28.780 -0.631 RESID 71 (V): N 120.434 120.434 118.443 1.991 RESID 71 (V): HA 3.613 3.613 3.676 -0.063 RESID 71 (V): CA 66.367 66.367 66.331 0.036 RESID 71 (V): CB 31.585 31.585 31.798 -0.213 RESID 72 (R): N 122.174 122.174 120.875 1.299 RESID 72 (R): HA 3.834 3.834 4.075 -0.241 RESID 72 (R): CA 59.718 59.718 59.183 0.535 RESID 72 (R): CB 30.068 30.068 30.086 -0.018 RESID 73 (A): N 120.614 120.614 119.568 1.046 RESID 73 (A): HA 3.953 3.953 4.243 -0.290 RESID 73 (A): CA 54.381 54.381 53.930 0.451 RESID 73 (A): CB 18.135 18.135 18.797 -0.662 RESID 74 (Q): N 114.424 114.424 115.518 -1.094 RESID 74 (Q): HA 4.275 4.275 4.469 -0.194 RESID 74 (Q): CA 54.842 54.842 54.876 -0.034 RESID 74 (Q): CB 28.863 28.863 30.003 -1.140 RESID 75 (S): N 113.737 113.737 116.508 -2.771 RESID 75 (S): HA 4.222 4.222 4.507 -0.285 RESID 75 (S): CA 58.931 58.931 59.306 -0.374 RESID 75 (S): CB 63.641 63.641 64.425 -0.784 RESID 76 (L): N 132.236 132.236 122.975 9.261 RESID 76 (L): HA 4.049 4.049 4.342 -0.293 RESID 76 (L): CA 56.992 56.992 55.857 1.135 RESID 76 (L): CB 41.652 41.652 42.060 -0.408 RESID 77 (A): N 122.734 122.734 121.742 0.992 RESID 77 (A): HA 3.905 3.905 3.867 0.038 RESID 77 (A): CA 54.677 54.677 55.356 -0.679 RESID 77 (A): CB 18.300 18.300 18.427 -0.127 RESID 78 (E): N 116.091 116.091 116.344 -0.253 RESID 78 (E): HA 3.849 3.849 4.068 -0.219 RESID 78 (E): CA 58.714 58.714 58.636 0.078 RESID 78 (E): CB 29.120 29.120 28.828 0.292 RESID 79 (K): N 119.239 119.239 116.585 2.654 RESID 79 (K): HA 3.940 3.940 4.342 -0.402 RESID 79 (K): CA 58.657 58.657 57.260 1.397 RESID 79 (K): CB 32.541 32.541 33.217 -0.676 RESID 80 (N): N 114.534 114.534 116.500 -1.966 RESID 80 (N): HA 4.577 4.577 4.682 -0.105 RESID 80 (N): CA 52.937 52.937 54.157 -1.220 RESID 80 (N): CB 38.585 38.585 39.486 -0.902 RESID 81 (A): N 123.795 123.795 123.051 0.744 RESID 81 (A): HA 4.126 4.126 4.364 -0.238 RESID 81 (A): CA 52.384 52.384 52.206 0.178 RESID 81 (A): CB 19.065 19.065 19.575 -0.510 RESID 82 (Q): N 120.773 120.773 117.838 2.935 RESID 82 (Q): HA 4.246 4.246 4.475 -0.229 RESID 82 (Q): CA 55.792 55.792 55.278 0.514 RESID 82 (Q): CB 28.931 28.931 30.677 -1.746 RESID 83 (V): N 124.751 124.751 118.440 6.311 RESID 83 (V): HA 4.179 4.179 4.373 -0.194 RESID 83 (V): CA 61.998 61.998 61.030 0.968 RESID 83 (V): CB 33.163 33.163 35.202 -2.039 RESID 84 (V): N 117.432 117.432 117.903 -0.471 RESID 84 (V): HA 4.637 4.637 4.566 0.071 RESID 84 (V): CA 58.712 58.712 59.875 -1.163 RESID 84 (V): CB 35.158 35.158 33.928 1.230 RESID 85 (L): N 119.969 119.969 121.994 -2.025 RESID 85 (L): HA 4.584 4.584 4.579 0.005 RESID 85 (L): CA 54.538 54.538 53.403 1.135 RESID 85 (L): CB 42.554 42.554 44.941 -2.387 RESID 86 (M): N 120.935 120.935 123.599 -2.664 RESID 86 (M): HA 4.493 4.493 5.005 -0.512 RESID 86 (M): CA 53.201 53.201 50.753 2.448 RESID 86 (M): CB 31.619 31.619 32.732 -1.113 RESID 87 (P): HA 4.343 4.343 4.318 0.025 RESID 87 (P): CA 64.058 64.058 64.593 -0.535 RESID 87 (P): CB 31.414 31.414 31.402 0.012 RESID 88 (G): N 113.384 113.384 112.662 0.722 RESID 88 (G): CA 45.567 45.567 44.853 0.714 RESID 89 (A): N 123.112 123.112 124.633 -1.521 RESID 89 (A): HA 3.863 3.863 4.053 -0.190 RESID 89 (A): CA 55.435 55.435 54.089 1.346 RESID 89 (A): CB 20.206 20.206 18.829 1.377 RESID 90 (R): N 116.517 116.517 118.392 -1.875 RESID 90 (R): HA 3.524 3.524 3.794 -0.270 RESID 90 (R): CA 60.278 60.278 59.473 0.805 RESID 90 (R): CB 29.361 29.361 29.961 -0.600 RESID 91 (E): N 117.674 117.674 119.162 -1.488 RESID 91 (E): HA 3.904 3.904 3.985 -0.081 RESID 91 (E): CA 60.710 60.710 59.744 0.966 RESID 91 (E): CB 28.357 28.357 29.448 -1.091 RESID 92 (V): N 121.435 121.435 119.705 1.730 RESID 92 (V): HA 4.231 4.231 4.025 0.206 RESID 92 (V): CA 65.955 65.955 65.950 0.005 RESID 92 (V): CB 31.110 31.110 31.600 -0.490 RESID 93 (L): N 122.574 122.574 121.630 0.944 RESID 93 (L): HA 3.958 3.958 3.924 0.034 RESID 93 (L): CA 58.084 58.084 57.463 0.621 RESID 93 (L): CB 40.955 40.955 39.141 1.814 RESID 94 (A): N 118.710 118.710 121.192 -2.482 RESID 94 (A): HA 3.922 3.922 4.134 -0.212 RESID 94 (A): CA 54.930 54.930 54.988 -0.058 RESID 94 (A): CB 18.285 18.285 18.268 0.017 RESID 95 (W): N 121.304 121.304 121.528 -0.224 RESID 95 (W): HA 4.073 4.073 4.114 -0.041 RESID 95 (W): CA 61.147 61.147 61.857 -0.710 RESID 95 (W): CB 27.769 27.769 29.128 -1.359 RESID 96 (A): N 125.853 125.853 120.783 5.070 RESID 96 (A): HA 2.621 2.621 2.773 -0.152 RESID 96 (A): CA 54.953 54.953 54.638 0.315 RESID 96 (A): CB 17.740 17.740 17.576 0.164 RESID 97 (D): N 118.094 118.094 119.458 -1.364 RESID 97 (D): HA 4.162 4.162 4.255 -0.093 RESID 97 (D): CA 57.550 57.550 57.361 0.189 RESID 97 (D): CB 43.189 43.189 40.923 2.265 RESID 98 (E): N 120.130 120.130 119.691 0.439 RESID 98 (E): HA 3.828 3.828 4.070 -0.242 RESID 98 (E): CA 58.620 58.620 58.616 0.004 RESID 98 (E): CB 29.005 29.005 29.446 -0.441 RESID 99 (S): N 112.957 112.957 112.355 0.602 RESID 99 (S): HA 4.021 4.021 4.224 -0.203 RESID 99 (S): CA 58.908 58.908 58.702 0.206 RESID 99 (S): CB 62.867 62.867 62.662 0.205 RESID 100 (G): N 108.185 108.185 109.024 -0.839 RESID 100 (G): CA 45.374 45.374 45.636 -0.262 RESID 101 (I): N 123.259 123.259 121.126 2.133 RESID 101 (I): HA 3.415 3.415 3.884 -0.469 RESID 101 (I): CA 61.293 61.293 61.679 -0.386 RESID 101 (I): CB 37.746 37.746 37.321 0.425 RESID 102 (Q): N 128.828 128.828 128.255 0.573 RESID 102 (Q): HA 3.988 3.988 4.101 -0.113 RESID 102 (Q): CA 56.172 56.172 55.016 1.156 RESID 102 (Q): CB 30.265 30.265 28.096 2.169 RESID 103 (Q): N 121.585 121.585 122.990 -1.405 RESID 103 (Q): HA 5.871 5.871 4.716 1.155 RESID 103 (Q): CA 55.881 55.881 55.187 0.694 RESID 103 (Q): CB 33.253 33.253 30.799 2.454 RESID 104 (F): N 120.327 120.327 118.921 1.406 RESID 104 (F): HA 5.377 5.377 5.758 -0.381 RESID 104 (F): CA 55.957 55.957 56.422 -0.465 RESID 104 (F): CB 44.324 44.324 44.004 0.320 RESID 105 (I): N 120.427 120.427 117.547 2.880 RESID 105 (I): HA 5.277 5.277 5.204 0.073 RESID 105 (I): CA 59.076 59.076 60.212 -1.135 RESID 105 (I): CB 43.036 43.036 42.773 0.263 RESID 106 (Y): N 123.027 123.027 126.655 -3.628 RESID 106 (Y): HA 5.706 5.706 4.828 0.878 RESID 106 (Y): CA 56.801 56.801 56.758 0.042 RESID 106 (Y): CB 38.800 38.800 41.263 -2.463 RESID 107 (T): N 124.164 124.164 120.189 3.975 RESID 107 (T): HA 4.737 4.737 4.729 0.008 RESID 107 (T): CA 57.450 57.450 58.889 -1.438 RESID 107 (T): CB 70.580 70.580 70.808 -0.229 RESID 108 (H): CB 29.242 29.242 31.247 -2.005 RESID 109 (K): N 125.156 125.156 120.495 4.661 RESID 109 (K): HA 4.124 4.124 4.413 -0.289 RESID 109 (K): CA 57.887 57.887 55.892 1.995 RESID 109 (K): CB 33.884 33.884 33.236 0.648 RESID 110 (G): N 107.585 107.585 107.519 0.066 RESID 110 (G): CA 44.252 44.252 44.405 -0.153 RESID 111 (N): N 116.521 116.521 118.602 -2.081 RESID 111 (N): HA 4.577 4.577 4.540 0.037 RESID 111 (N): CA 55.173 55.173 55.625 -0.452 RESID 111 (N): CB 37.272 37.272 38.486 -1.214 RESID 112 (N): N 119.869 119.869 118.084 1.785 RESID 112 (N): HA 4.578 4.578 4.505 0.073 RESID 112 (N): CA 55.348 55.348 55.441 -0.093 RESID 112 (N): CB 35.821 35.821 38.314 -2.493 RESID 113 (A): N 120.951 120.951 122.916 -1.965 RESID 113 (A): HA 3.547 3.547 3.867 -0.320 RESID 113 (A): CA 55.663 55.663 55.263 0.400 RESID 113 (A): CB 18.456 18.456 18.323 0.133 RESID 114 (F): N 112.128 112.128 115.923 -3.795 RESID 114 (F): HA 3.822 3.822 4.150 -0.328 RESID 114 (F): CA 62.380 62.380 62.250 0.130 RESID 114 (F): CB 38.583 38.583 38.280 0.303 RESID 115 (T): N 114.082 114.082 116.678 -2.596 RESID 115 (T): HA 3.789 3.789 3.982 -0.193 RESID 115 (T): CA 65.689 65.689 66.516 -0.827 RESID 115 (T): CB 68.577 68.577 68.477 0.100 RESID 116 (I): N 121.065 121.065 122.532 -1.467 RESID 116 (I): HA 3.758 3.758 3.628 0.130 RESID 116 (I): CA 64.654 64.654 65.903 -1.250 RESID 116 (I): CB 38.977 38.977 37.594 1.383 RESID 117 (L): N 116.126 116.126 119.277 -3.151 RESID 117 (L): HA 3.735 3.735 4.046 -0.311 RESID 117 (L): CA 57.642 57.642 57.510 0.133 RESID 117 (L): CB 41.196 41.196 40.135 1.061 RESID 118 (K): N 119.753 119.753 120.149 -0.396 RESID 118 (K): HA 4.260 4.260 4.035 0.225 RESID 118 (K): CA 59.008 59.008 60.047 -1.039 RESID 118 (K): CB 32.072 32.072 32.073 -0.001 RESID 119 (D): N 123.294 123.294 120.221 3.073 RESID 119 (D): HA 4.318 4.318 4.495 -0.177 RESID 119 (D): CA 57.456 57.456 56.424 1.032 RESID 119 (D): CB 39.937 39.937 40.806 -0.869 RESID 120 (L): N 116.265 116.265 117.663 -1.398 RESID 120 (L): HA 4.339 4.339 4.198 0.141 RESID 120 (L): CA 54.787 54.787 55.518 -0.731 RESID 120 (L): CB 42.807 42.807 42.206 0.601 RESID 121 (G): N 107.679 107.679 105.768 1.911 RESID 121 (G): CA 46.536 46.536 46.014 0.522 RESID 122 (V): N 106.458 106.458 112.411 -5.953 RESID 122 (V): HA 4.736 4.736 4.470 0.266 RESID 122 (V): CA 59.678 59.678 61.767 -2.088 RESID 122 (V): CB 33.131 33.131 32.758 0.373 RESID 123 (E): N 123.570 123.570 123.772 -0.202 RESID 123 (E): HA 3.903 3.903 4.295 -0.392 RESID 123 (E): CA 59.787 59.787 60.419 -0.632 RESID 123 (E): CB 28.359 28.359 29.247 -0.888 RESID 124 (S): N 111.925 111.925 113.052 -1.127 RESID 124 (S): HA 4.054 4.054 4.232 -0.178 RESID 124 (S): CA 59.945 59.945 60.273 -0.328 RESID 124 (S): CB 62.342 62.342 62.361 -0.019 RESID 125 (Y): N 116.799 116.799 118.322 -1.523 RESID 125 (Y): HA 3.901 3.901 4.191 -0.290 RESID 125 (Y): CA 59.927 59.927 58.873 1.054 RESID 125 (Y): CB 37.344 37.344 38.169 -0.825 RESID 126 (F): N 114.900 114.900 117.506 -2.606 RESID 126 (F): HA 4.437 4.437 5.009 -0.572 RESID 126 (F): CA 56.868 56.868 56.703 0.166 RESID 126 (F): CB 40.104 40.104 39.698 0.406 RESID 127 (T): N 123.007 123.007 118.170 4.837 RESID 127 (T): HA 3.890 3.890 4.099 -0.209 RESID 127 (T): CA 66.202 66.202 65.725 0.477 RESID 127 (T): CB 69.043 69.043 69.290 -0.247 RESID 128 (E): N 116.250 116.250 118.915 -2.665 RESID 128 (E): HA 4.632 4.632 4.822 -0.190 RESID 128 (E): CA 57.061 57.061 56.247 0.814 RESID 128 (E): CB 32.666 32.666 33.271 -0.605 RESID 129 (I): N 127.170 127.170 124.416 2.754 RESID 129 (I): HA 4.182 4.182 4.501 -0.319 RESID 129 (I): CA 61.410 61.410 60.395 1.014 RESID 129 (I): CB 39.038 39.038 39.046 -0.008 RESID 130 (L): N 128.197 128.197 128.410 -0.213 RESID 130 (L): HA 5.085 5.085 4.497 0.588 RESID 130 (L): CA 53.385 53.385 54.624 -1.239 RESID 130 (L): CB 44.029 44.029 42.577 1.452 RESID 131 (T): N 113.134 113.134 109.557 3.577 RESID 131 (T): HA 5.450 5.450 4.511 0.939 RESID 131 (T): CA 59.538 59.538 60.341 -0.803 RESID 131 (T): CB 71.719 71.719 71.532 0.187 RESID 132 (S): N 117.025 117.025 117.238 -0.213 RESID 132 (S): HA 4.563 4.563 3.936 0.627 RESID 132 (S): CA 60.584 60.584 61.783 -1.199 RESID 132 (S): CB 62.613 62.613 62.774 -0.161 RESID 133 (Q): N 119.901 119.901 118.365 1.536 RESID 133 (Q): HA 4.420 4.420 4.180 0.240 RESID 133 (Q): CA 55.509 55.509 56.821 -1.312 RESID 133 (Q): CB 29.113 29.113 28.431 0.682 RESID 134 (S): N 115.961 115.961 114.416 1.545 RESID 134 (S): HA 4.290 4.290 4.321 -0.031 RESID 134 (S): CA 60.999 60.999 57.608 3.391 RESID 134 (S): CB 63.306 63.306 63.744 -0.438 RESID 135 (G): N 106.469 106.469 109.021 -2.552 RESID 135 (G): CA 45.304 45.304 46.090 -0.786 RESID 136 (F): N 119.126 119.126 117.687 1.439 RESID 136 (F): HA 4.720 4.720 3.989 0.731 RESID 136 (F): CA 56.865 56.865 60.717 -3.852 RESID 136 (F): CB 40.494 40.494 37.471 3.023 RESID 137 (V): N 123.508 123.508 117.889 5.619 RESID 137 (V): HA 3.781 3.781 4.371 -0.590 RESID 137 (V): CA 63.511 63.511 61.827 1.684 RESID 137 (V): CB 31.403 31.403 35.285 -3.882 RESID 138 (R): N 125.266 125.266 121.156 4.110 RESID 138 (R): HA 4.088 4.088 4.765 -0.677 RESID 138 (R): CA 56.883 56.883 55.044 1.839 RESID 138 (R): CB 31.299 31.299 29.679 1.620 RESID 140 (P): HA 4.171 4.171 4.537 -0.366 RESID 140 (P): CA 63.902 63.902 63.213 0.689 RESID 140 (P): CB 32.508 32.508 32.434 0.073 RESID 141 (S): N 122.628 122.628 115.534 7.094 RESID 141 (S): HA 4.647 4.647 4.860 -0.213 RESID 141 (S): CA 57.046 57.046 56.042 1.004 RESID 141 (S): CB 63.590 63.590 65.841 -2.251 RESID 142 (P): HA 4.530 4.530 4.661 -0.131 RESID 142 (P): CA 63.582 63.582 63.955 -0.373 RESID 142 (P): CB 33.353 33.353 32.316 1.038 RESID 143 (E): N 122.858 122.858 119.745 3.113 RESID 143 (E): HA 3.756 3.756 3.827 -0.071 RESID 143 (E): CA 61.767 61.767 59.713 2.054 RESID 143 (E): CB 30.363 30.363 28.573 1.790 RESID 144 (A): N 119.464 119.464 119.646 -0.182 RESID 144 (A): HA 2.565 2.565 3.107 -0.542 RESID 144 (A): CA 54.814 54.814 53.681 1.133 RESID 144 (A): CB 18.091 18.091 17.587 0.504 RESID 145 (A): N 115.442 115.442 122.244 -6.802 RESID 145 (A): HA 3.714 3.714 3.820 -0.106 RESID 145 (A): CA 55.010 55.010 54.629 0.381 RESID 145 (A): CB 17.786 17.786 18.405 -0.619 RESID 146 (T): N 114.397 114.397 116.402 -2.005 RESID 146 (T): HA 3.557 3.557 3.853 -0.296 RESID 146 (T): CA 66.495 66.495 67.148 -0.653 RESID 146 (T): CB 68.300 68.300 68.485 -0.185 RESID 147 (Y): N 119.928 119.928 122.693 -2.765 RESID 147 (Y): HA 4.234 4.234 3.985 0.249 RESID 147 (Y): CA 60.170 60.170 61.635 -1.465 RESID 147 (Y): CB 37.540 37.540 37.712 -0.172 RESID 148 (L): N 120.501 120.501 117.747 2.754 RESID 148 (L): HA 3.527 3.527 3.201 0.326 RESID 148 (L): CA 57.700 57.700 57.176 0.524 RESID 148 (L): CB 42.129 42.129 41.224 0.905 RESID 149 (L): N 117.961 117.961 119.541 -1.580 RESID 149 (L): HA 3.523 3.523 3.907 -0.384 RESID 149 (L): CA 58.605 58.605 57.497 1.108 RESID 149 (L): CB 41.636 41.636 40.857 0.779 RESID 150 (D): N 115.806 115.806 117.298 -1.492 RESID 150 (D): HA 4.273 4.273 4.461 -0.188 RESID 150 (D): CA 56.308 56.308 56.182 0.126 RESID 150 (D): CB 41.280 41.280 40.750 0.530 RESID 151 (K): N 120.627 120.627 119.099 1.528 RESID 151 (K): HA 3.548 3.548 4.073 -0.525 RESID 151 (K): CA 59.473 59.473 58.134 1.339 RESID 151 (K): CB 32.847 32.847 32.607 0.240 RESID 152 (Y): N 111.882 111.882 117.400 -5.518 RESID 152 (Y): HA 4.338 4.338 4.726 -0.388 RESID 152 (Y): CA 58.205 58.205 56.891 1.314 RESID 152 (Y): CB 37.017 37.017 39.745 -2.728 RESID 153 (Q): N 117.831 117.831 114.803 3.028 RESID 153 (Q): HA 3.935 3.935 3.950 -0.015 RESID 153 (Q): CA 56.255 56.255 56.603 -0.348 RESID 153 (Q): CB 25.780 25.780 25.823 -0.043 RESID 154 (L): N 117.373 117.373 118.162 -0.789 RESID 154 (L): HA 4.148 4.148 4.399 -0.251 RESID 154 (L): CA 53.615 53.615 53.987 -0.372 RESID 154 (L): CB 41.724 41.724 43.145 -1.421 RESID 155 (N): N 118.564 118.564 118.669 -0.105 RESID 155 (N): HA 4.881 4.881 4.820 0.061 RESID 155 (N): CA 51.682 51.682 53.062 -1.379 RESID 155 (N): CB 40.198 40.198 39.910 0.288 RESID 156 (S): N 127.297 127.297 119.434 7.863 RESID 156 (S): HA 3.732 3.732 4.142 -0.410 RESID 156 (S): CA 62.952 62.952 61.889 1.063 RESID 156 (S): CB 62.077 62.077 63.077 -1.000 RESID 157 (D): N 117.391 117.391 118.521 -1.130 RESID 157 (D): HA 4.421 4.421 4.444 -0.022 RESID 157 (D): CA 55.867 55.867 55.991 -0.124 RESID 157 (D): CB 40.399 40.399 40.916 -0.517 RESID 158 (N): N 114.852 114.852 114.034 0.818 RESID 158 (N): HA 5.069 5.069 4.898 0.171 RESID 158 (N): CA 51.617 51.617 53.226 -1.609 RESID 158 (N): CB 40.756 40.756 39.355 1.401 RESID 159 (T): N 117.228 117.228 116.293 0.935 RESID 159 (T): HA 5.324 5.324 5.247 0.077 RESID 159 (T): CA 62.577 62.577 61.277 1.300 RESID 159 (T): CB 69.772 69.772 70.762 -0.990 RESID 160 (Y): N 124.030 124.030 127.607 -3.577 RESID 160 (Y): HA 4.612 4.612 4.895 -0.283 RESID 160 (Y): CA 55.231 55.231 56.602 -1.371 RESID 160 (Y): CB 40.746 40.746 40.655 0.091 RESID 161 (Y): N 124.249 124.249 125.370 -1.121 RESID 161 (Y): HA 5.806 5.806 4.884 0.922 RESID 161 (Y): CA 56.462 56.462 55.448 1.014 RESID 161 (Y): CB 40.141 40.141 38.998 1.143 RESID 162 (I): N 131.645 131.645 129.974 1.671 RESID 162 (I): HA 4.972 4.972 4.336 0.636 RESID 162 (I): CA 60.034 60.034 60.861 -0.827 RESID 162 (I): CB 37.221 37.221 37.463 -0.242 RESID 163 (G): N 109.681 109.681 112.418 -2.737 RESID 163 (G): CA 45.523 45.523 44.057 1.466 RESID 164 (D): N 113.822 113.822 119.970 -6.148 RESID 164 (D): HA 5.064 5.064 4.802 0.262 RESID 164 (D): CA 53.345 53.345 53.938 -0.593 RESID 164 (D): CB 41.876 41.876 40.775 1.101 RESID 165 (R): N 119.576 119.576 116.622 2.954 RESID 165 (R): HA 5.091 5.091 4.583 0.508 RESID 165 (R): CA 54.305 54.305 54.709 -0.404 RESID 165 (R): CB 34.387 34.387 31.926 2.461 RESID 166 (T): N 120.316 120.316 117.316 3.000 RESID 166 (T): HA 3.715 3.715 4.132 -0.417 RESID 166 (T): CA 66.995 66.995 64.459 2.537 RESID 166 (T): CB 67.943 67.943 68.639 -0.696 RESID 167 (L): N 120.408 120.408 122.875 -2.467 RESID 167 (L): HA 4.106 4.106 4.076 0.030 RESID 167 (L): CA 57.541 57.541 56.836 0.705 RESID 167 (L): CB 42.120 42.120 41.723 0.397 RESID 168 (D): N 118.800 118.800 118.804 -0.004 RESID 168 (D): HA 4.431 4.431 4.388 0.043 RESID 168 (D): CA 57.240 57.240 56.931 0.309 RESID 168 (D): CB 40.862 40.862 40.192 0.670 RESID 169 (V): N 119.820 119.820 119.589 0.231 RESID 169 (V): HA 3.620 3.620 3.990 -0.370 RESID 169 (V): CA 65.980 65.980 63.927 2.053 RESID 169 (V): CB 31.171 31.171 32.357 -1.186 RESID 170 (E): N 118.557 118.557 122.052 -3.495 RESID 170 (E): HA 3.749 3.749 3.970 -0.221 RESID 170 (E): CA 59.353 59.353 60.234 -0.881 RESID 170 (E): CB 29.208 29.208 29.620 -0.412 RESID 171 (F): N 119.706 119.706 117.025 2.681 RESID 171 (F): HA 4.400 4.400 4.326 0.074 RESID 171 (F): CA 59.306 59.306 60.023 -0.717 RESID 171 (F): CB 39.393 39.393 37.518 1.875 RESID 172 (A): N 123.752 123.752 123.251 0.501 RESID 172 (A): HA 3.343 3.343 3.889 -0.546 RESID 172 (A): CA 54.638 54.638 55.072 -0.434 RESID 172 (A): CB 18.505 18.505 18.092 0.413 RESID 173 (Q): N 118.543 118.543 118.386 0.157 RESID 173 (Q): HA 3.263 3.263 3.508 -0.245 RESID 173 (Q): CA 58.850 58.850 58.293 0.557 RESID 173 (Q): CB 27.690 27.690 28.217 -0.527 RESID 174 (N): N 118.639 118.639 116.613 2.026 RESID 174 (N): HA 4.259 4.259 4.506 -0.247 RESID 174 (N): CA 54.632 54.632 55.526 -0.894 RESID 174 (N): CB 37.060 37.060 38.708 -1.648 RESID 175 (S): N 113.373 113.373 113.534 -0.161 RESID 175 (S): HA 4.065 4.065 4.527 -0.462 RESID 175 (S): CA 58.692 58.692 58.546 0.146 RESID 175 (S): CB 63.575 63.575 64.431 -0.856 RESID 176 (G): N 109.599 109.599 110.416 -0.817 RESID 176 (G): CA 45.692 45.692 45.804 -0.112 RESID 177 (I): N 110.604 110.604 116.030 -5.426 RESID 177 (I): HA 5.041 5.041 4.505 0.536 RESID 177 (I): CA 58.893 58.893 60.903 -2.010 RESID 177 (I): CB 38.635 38.635 39.078 -0.443 RESID 178 (Q): N 117.813 117.813 117.110 0.703 RESID 178 (Q): HA 4.319 4.319 4.881 -0.562 RESID 178 (Q): CA 54.267 54.267 53.836 0.431 RESID 178 (Q): CB 31.266 31.266 32.078 -0.812 RESID 179 (S): N 113.682 113.682 114.390 -0.708 RESID 179 (S): HA 5.601 5.601 5.369 0.232 RESID 179 (S): CA 55.517 55.517 57.918 -2.401 RESID 179 (S): CB 64.547 64.547 66.798 -2.251 RESID 180 (I): N 130.824 130.824 121.791 9.033 RESID 180 (I): HA 4.904 4.904 4.684 0.220 RESID 180 (I): CA 60.730 60.730 60.357 0.373 RESID 180 (I): CB 39.280 39.280 38.722 0.558 RESID 181 (N): N 125.980 125.980 121.929 4.051 RESID 181 (N): HA 5.671 5.671 4.850 0.821 RESID 181 (N): CA 51.075 51.075 51.140 -0.065 RESID 181 (N): CB 43.432 43.432 39.736 3.696 RESID 182 (F): N 123.613 123.613 115.712 7.901 RESID 182 (F): HA 5.109 5.109 4.820 0.289 RESID 182 (F): CA 59.022 59.022 59.877 -0.855 RESID 182 (F): CB 40.331 40.331 39.409 0.922 RESID 183 (L): N 122.398 122.398 113.976 8.422 RESID 183 (L): HA 4.400 4.400 4.680 -0.280 RESID 183 (L): CA 53.821 53.821 52.842 0.979 RESID 183 (L): CB 42.719 42.719 44.387 -1.668 RESID 184 (E): N 116.574 116.574 121.605 -5.031 RESID 184 (E): HA 3.940 3.940 4.299 -0.359 RESID 184 (E): CA 55.430 55.430 57.321 -1.891 RESID 184 (E): CB 30.780 30.780 30.005 0.775 RESID 185 (S): N 114.820 114.820 120.808 -5.988 RESID 185 (S): HA 4.601 4.601 4.742 -0.141 RESID 185 (S): CA 56.629 56.629 57.838 -1.209 RESID 185 (S): CB 64.665 64.665 64.232 0.433 RESID 186 (T): N 115.455 115.455 111.821 3.634 RESID 186 (T): HA 4.152 4.152 3.987 0.165 RESID 186 (T): CA 62.539 62.539 63.862 -1.323 RESID 186 (T): CB 68.705 68.705 66.425 2.280 RESID 187 (Y): N 123.322 123.322 120.138 3.184 RESID 187 (Y): HA 4.615 4.615 4.757 -0.142 RESID 187 (Y): CA 56.240 56.240 57.192 -0.952 RESID 187 (Y): CB 37.176 37.176 41.111 -3.934 RESID 188 (E): N 133.693 133.693 122.921 10.772 RESID 188 (E): HA 3.800 3.800 4.193 -0.393 RESID 188 (E): CA 58.389 58.389 56.528 1.861 RESID 188 (E): CB 28.479 28.479 29.417 -0.938 RESID 189 (G): CA 45.383 45.383 44.053 1.330 RESID 190 (N): N 117.760 117.760 119.574 -1.814 RESID 190 (N): HA 5.371 5.371 4.920 0.451 RESID 190 (N): CA 52.942 52.942 52.188 0.754 RESID 190 (N): CB 42.010 42.010 39.002 3.008 RESID 191 (H): N 125.920 125.920 126.090 -0.170 RESID 191 (H): HA 4.436 4.436 4.583 -0.147 RESID 191 (H): CA 54.051 54.051 55.029 -0.978 RESID 191 (H): CB 28.771 28.771 30.023 -1.252 RESID 192 (R): N 125.626 125.626 126.066 -0.440 RESID 192 (R): HA 5.029 5.029 4.438 0.591 RESID 192 (R): CA 55.781 55.781 57.492 -1.712 RESID 192 (R): CB 30.357 30.357 30.475 -0.118 RESID 193 (I): N 120.996 120.996 119.354 1.642 RESID 193 (I): HA 4.508 4.508 4.973 -0.465 RESID 193 (I): CA 59.286 59.286 58.427 0.859 RESID 193 (I): CB 41.468 41.468 41.427 0.041 RESID 194 (Q): N 116.823 116.823 120.441 -3.618 RESID 194 (Q): HA 4.619 4.619 4.860 -0.241 RESID 194 (Q): CA 55.862 55.862 55.545 0.317 RESID 194 (Q): CB 30.379 30.379 30.229 0.150 RESID 195 (A): N 121.893 121.893 120.933 0.960 RESID 195 (A): HA 4.649 4.649 4.735 -0.086 RESID 195 (A): CA 50.744 50.744 51.661 -0.917 RESID 195 (A): CB 21.711 21.711 20.056 1.655 RESID 196 (L): N 122.418 122.418 119.994 2.424 RESID 196 (L): HA 3.931 3.931 4.150 -0.219 RESID 196 (L): CA 58.151 58.151 57.225 0.926 RESID 196 (L): CB 40.945 40.945 42.061 -1.116 RESID 197 (A): N 117.953 117.953 120.317 -2.364 RESID 197 (A): HA 3.933 3.933 3.977 -0.044 RESID 197 (A): CA 53.997 53.997 54.066 -0.070 RESID 197 (A): CB 18.263 18.263 17.914 0.349 RESID 198 (D): N 115.994 115.994 118.509 -2.515 RESID 198 (D): HA 4.177 4.177 4.388 -0.211 RESID 198 (D): CA 55.874 55.874 56.704 -0.830 RESID 198 (D): CB 41.095 41.095 40.869 0.226 RESID 199 (I): N 120.350 120.350 119.074 1.276 RESID 199 (I): HA 3.184 3.184 3.579 -0.395 RESID 199 (I): CA 66.489 66.489 65.025 1.464 RESID 199 (I): CB 37.038 37.038 38.067 -1.029 RESID 200 (S): N 111.475 111.475 114.736 -3.261 RESID 200 (S): HA 2.845 2.845 3.312 -0.467 RESID 200 (S): CA 60.718 60.718 60.857 -0.139 RESID 200 (S): CB 60.653 60.653 61.788 -1.135 RESID 201 (R): N 119.614 119.614 121.501 -1.887 RESID 201 (R): HA 3.981 3.981 4.042 -0.061 RESID 201 (R): CA 57.621 57.621 58.697 -1.075 RESID 201 (R): CB 29.644 29.644 29.969 -0.325 RESID 202 (I): N 119.347 119.347 120.392 -1.045 RESID 202 (I): HA 3.388 3.388 3.526 -0.138 RESID 202 (I): CA 64.107 64.107 64.414 -0.307 RESID 202 (I): CB 37.519 37.519 37.512 0.007 RESID 203 (F): N 115.479 115.479 114.440 1.039 RESID 203 (F): HA 4.260 4.260 4.411 -0.151 RESID 203 (F): CA 58.686 58.686 58.826 -0.140 RESID 203 (F): CB 40.070 40.070 38.057 2.013 RESID 204 (E): N 120.316 120.316 116.471 3.845 RESID 204 (E): HA 4.385 4.385 4.640 -0.255 RESID 204 (E): CA 56.706 56.706 55.676 1.030 RESID 204 (E): CB 30.363 30.363 31.076 -0.713 RESID 205 (T): N 114.855 114.855 114.306 0.549 RESID 205 (T): HA 4.308 4.308 4.423 -0.115 RESID 205 (T): CA 61.673 61.673 62.453 -0.780 RESID 205 (T): CB 69.606 69.606 69.553 0.053 N HA C CA CB H RESID 3 (K): 1.053 0.086 ----- -0.021 1.531 ----- RESID 4 (T): 4.631 0.136 ----- 0.823 -0.680 ----- RESID 5 (A): -0.462 0.247 ----- -0.149 1.688 ----- RESID 6 (F): 2.251 -0.229 ----- -3.459 -2.912 ----- RESID 7 (I): 4.593 -0.318 ----- -0.936 -2.534 ----- RESID 8 (W): 0.533 -1.185 ----- 1.696 -2.150 ----- RESID 9 (D): -2.123 0.240 ----- -3.137 1.019 ----- RESID 10 (L): ----- ----- ----- ----- 3.210 ----- RESID 11 (D): ----- -0.680 ----- 2.248 -3.909 ----- RESID 12 (G): 7.367 ----- ----- 0.260 ----- ----- RESID 13 (T): -1.449 -0.226 ----- -0.132 -1.249 ----- RESID 14 (L): -5.411 -0.240 ----- 0.106 1.722 ----- RESID 15 (L): -1.277 0.064 ----- -1.045 1.414 ----- RESID 16 (D): 4.739 0.084 ----- -0.933 -1.747 ----- RESID 17 (S): -3.012 0.595 ----- -4.321 1.319 ----- RESID 18 (Y): -1.016 0.077 ----- 1.544 -0.654 ----- RESID 19 (E): -0.653 0.156 ----- 0.132 -1.096 ----- RESID 20 (A): 2.972 -0.277 ----- 0.456 -0.373 ----- RESID 21 (I): 0.127 -0.077 ----- -0.299 0.591 ----- RESID 22 (L): 2.351 -0.117 ----- 0.840 -1.315 ----- RESID 23 (S): 0.364 0.005 ----- -0.479 -0.187 ----- RESID 24 (G): 0.817 ----- ----- 0.080 ----- ----- RESID 25 (I): 3.614 -0.468 ----- 0.647 -0.959 ----- RESID 26 (E): 1.750 -0.758 ----- 0.316 0.482 ----- RESID 27 (E): -0.278 -0.087 ----- -0.106 0.289 ----- RESID 28 (T): 0.986 -0.377 ----- 0.427 -0.822 ----- RESID 29 (F): 0.945 -0.066 ----- -0.153 -3.211 ----- RESID 30 (A): -0.268 0.132 ----- -0.077 -0.605 ----- RESID 31 (Q): -1.190 -0.199 ----- 0.029 -1.252 ----- RESID 32 (F): -1.312 -0.165 ----- 0.394 1.174 ----- RESID 33 (S): -1.300 -0.184 ----- -0.149 -1.017 ----- RESID 34 (I): 0.591 -0.391 ----- -0.605 0.577 ----- RESID 35 (P): ----- -0.325 ----- 1.311 0.929 ----- RESID 36 (Y): -0.053 0.031 ----- -1.481 1.686 ----- RESID 37 (D): 4.488 -0.255 ----- -1.476 -1.550 ----- RESID 38 (K): -0.661 -0.696 ----- 1.548 0.881 ----- RESID 39 (E): -4.947 -0.035 ----- -1.064 -0.697 ----- RESID 40 (K): 1.928 -0.079 ----- -0.268 -0.026 ----- RESID 41 (V): 1.400 -0.283 ----- 1.409 -0.548 ----- RESID 42 (R): -0.561 -0.381 ----- -0.527 -0.118 ----- RESID 43 (E): -2.839 -0.318 ----- -0.459 0.337 ----- RESID 44 (F): 0.232 -0.266 ----- 0.855 0.235 ----- RESID 45 (I): -4.828 0.082 ----- -0.135 0.137 ----- RESID 46 (F): 1.389 0.100 ----- -1.415 -0.607 ----- RESID 47 (K): 2.969 -0.188 ----- 1.377 -0.788 ----- RESID 48 (Y): 1.318 -0.001 ----- -0.256 -3.171 ----- RESID 49 (S): -3.314 0.041 ----- 1.709 0.672 ----- RESID 50 (V): ----- -0.105 ----- 0.736 -0.870 ----- RESID 51 (Q): 1.135 0.022 ----- 0.178 -0.835 ----- RESID 52 (D): -3.528 -0.064 ----- -0.041 0.085 ----- RESID 53 (L): 0.792 0.351 ----- -0.308 -0.584 ----- RESID 54 (L): -1.361 -0.031 ----- -0.956 -1.233 ----- RESID 55 (V): -1.072 0.025 ----- -0.238 0.604 ----- RESID 56 (R): 0.705 0.023 ----- 0.234 1.016 ----- RESID 57 (V): -3.734 0.004 ----- 0.006 0.030 ----- RESID 58 (A): -0.129 -0.170 ----- -0.129 -0.435 ----- RESID 59 (E): -0.408 -0.034 ----- 0.118 -0.325 ----- RESID 60 (D): 0.325 -0.173 ----- 0.935 -0.382 ----- RESID 61 (R): -3.591 -0.155 ----- -0.191 -0.784 ----- RESID 62 (N): 0.421 -0.407 ----- 1.115 -2.005 ----- RESID 63 (L): -2.215 -0.102 ----- -1.413 1.816 ----- RESID 64 (D): 1.810 -0.169 ----- -0.458 -2.312 ----- RESID 65 (V): 2.439 -0.177 ----- -0.145 -0.827 ----- RESID 66 (E): 1.605 0.139 ----- -1.013 -0.673 ----- RESID 67 (V): 0.568 -0.088 ----- -0.267 -0.279 ----- RESID 68 (L): -1.240 -0.158 ----- 1.557 1.888 ----- RESID 69 (N): -2.362 -0.144 ----- -0.352 0.585 ----- RESID 70 (Q): 1.626 -0.061 ----- -0.003 -0.631 ----- RESID 71 (V): 1.991 -0.063 ----- 0.036 -0.213 ----- RESID 72 (R): 1.299 -0.241 ----- 0.535 -0.018 ----- RESID 73 (A): 1.046 -0.290 ----- 0.451 -0.662 ----- RESID 74 (Q): -1.094 -0.194 ----- -0.034 -1.140 ----- RESID 75 (S): -2.771 -0.285 ----- -0.374 -0.784 ----- RESID 76 (L): 9.261 -0.293 ----- 1.135 -0.408 ----- RESID 77 (A): 0.992 0.038 ----- -0.679 -0.127 ----- RESID 78 (E): -0.253 -0.219 ----- 0.078 0.292 ----- RESID 79 (K): 2.654 -0.402 ----- 1.397 -0.676 ----- RESID 80 (N): -1.966 -0.105 ----- -1.220 -0.902 ----- RESID 81 (A): 0.744 -0.238 ----- 0.178 -0.510 ----- RESID 82 (Q): 2.935 -0.229 ----- 0.514 -1.746 ----- RESID 83 (V): 6.311 -0.194 ----- 0.968 -2.039 ----- RESID 84 (V): -0.471 0.071 ----- -1.163 1.230 ----- RESID 85 (L): -2.025 0.005 ----- 1.135 -2.387 ----- RESID 86 (M): -2.664 -0.512 ----- 2.448 -1.113 ----- RESID 87 (P): ----- 0.025 ----- -0.535 0.012 ----- RESID 88 (G): 0.722 ----- ----- 0.714 ----- ----- RESID 89 (A): -1.521 -0.190 ----- 1.346 1.377 ----- RESID 90 (R): -1.875 -0.270 ----- 0.805 -0.600 ----- RESID 91 (E): -1.488 -0.081 ----- 0.966 -1.091 ----- RESID 92 (V): 1.730 0.206 ----- 0.005 -0.490 ----- RESID 93 (L): 0.944 0.034 ----- 0.621 1.814 ----- RESID 94 (A): -2.482 -0.212 ----- -0.058 0.017 ----- RESID 95 (W): -0.224 -0.041 ----- -0.710 -1.359 ----- RESID 96 (A): 5.070 -0.152 ----- 0.315 0.164 ----- RESID 97 (D): -1.364 -0.093 ----- 0.189 2.265 ----- RESID 98 (E): 0.439 -0.242 ----- 0.004 -0.441 ----- RESID 99 (S): 0.602 -0.203 ----- 0.206 0.205 ----- RESID 100 (G): -0.839 ----- ----- -0.262 ----- ----- RESID 101 (I): 2.133 -0.469 ----- -0.386 0.425 ----- RESID 102 (Q): 0.573 -0.113 ----- 1.156 2.169 ----- RESID 103 (Q): -1.405 1.155 ----- 0.694 2.454 ----- RESID 104 (F): 1.406 -0.381 ----- -0.465 0.320 ----- RESID 105 (I): 2.880 0.073 ----- -1.135 0.263 ----- RESID 106 (Y): -3.628 0.878 ----- 0.042 -2.463 ----- RESID 107 (T): 3.975 0.008 ----- -1.438 -0.229 ----- RESID 108 (H): ----- ----- ----- ----- -2.005 ----- RESID 109 (K): 4.661 -0.289 ----- 1.995 0.648 ----- RESID 110 (G): 0.066 ----- ----- -0.153 ----- ----- RESID 111 (N): -2.081 0.037 ----- -0.452 -1.214 ----- RESID 112 (N): 1.785 0.073 ----- -0.093 -2.493 ----- RESID 113 (A): -1.965 -0.320 ----- 0.400 0.133 ----- RESID 114 (F): -3.795 -0.328 ----- 0.130 0.303 ----- RESID 115 (T): -2.596 -0.193 ----- -0.827 0.100 ----- RESID 116 (I): -1.467 0.130 ----- -1.250 1.383 ----- RESID 117 (L): -3.151 -0.311 ----- 0.133 1.061 ----- RESID 118 (K): -0.396 0.225 ----- -1.039 -0.001 ----- RESID 119 (D): 3.073 -0.177 ----- 1.032 -0.869 ----- RESID 120 (L): -1.398 0.141 ----- -0.731 0.601 ----- RESID 121 (G): 1.911 ----- ----- 0.522 ----- ----- RESID 122 (V): -5.953 0.266 ----- -2.088 0.373 ----- RESID 123 (E): -0.202 -0.392 ----- -0.632 -0.888 ----- RESID 124 (S): -1.127 -0.178 ----- -0.328 -0.019 ----- RESID 125 (Y): -1.523 -0.290 ----- 1.054 -0.825 ----- RESID 126 (F): -2.606 -0.572 ----- 0.166 0.406 ----- RESID 127 (T): 4.837 -0.209 ----- 0.477 -0.247 ----- RESID 128 (E): -2.665 -0.190 ----- 0.814 -0.605 ----- RESID 129 (I): 2.754 -0.319 ----- 1.014 -0.008 ----- RESID 130 (L): -0.213 0.588 ----- -1.239 1.452 ----- RESID 131 (T): 3.577 0.939 ----- -0.803 0.187 ----- RESID 132 (S): -0.213 0.627 ----- -1.199 -0.161 ----- RESID 133 (Q): 1.536 0.240 ----- -1.312 0.682 ----- RESID 134 (S): 1.545 -0.031 ----- 3.391 -0.438 ----- RESID 135 (G): -2.552 ----- ----- -0.786 ----- ----- RESID 136 (F): 1.439 0.731 ----- -3.852 3.023 ----- RESID 137 (V): 5.619 -0.590 ----- 1.684 -3.882 ----- RESID 138 (R): 4.110 -0.677 ----- 1.839 1.620 ----- RESID 140 (P): ----- -0.366 ----- 0.689 0.073 ----- RESID 141 (S): 7.094 -0.213 ----- 1.004 -2.251 ----- RESID 142 (P): ----- -0.131 ----- -0.373 1.038 ----- RESID 143 (E): 3.113 -0.071 ----- 2.054 1.790 ----- RESID 144 (A): -0.182 -0.542 ----- 1.133 0.504 ----- RESID 145 (A): -6.802 -0.106 ----- 0.381 -0.619 ----- RESID 146 (T): -2.005 -0.296 ----- -0.653 -0.185 ----- RESID 147 (Y): -2.765 0.249 ----- -1.465 -0.172 ----- RESID 148 (L): 2.754 0.326 ----- 0.524 0.905 ----- RESID 149 (L): -1.580 -0.384 ----- 1.108 0.779 ----- RESID 150 (D): -1.492 -0.188 ----- 0.126 0.530 ----- RESID 151 (K): 1.528 -0.525 ----- 1.339 0.240 ----- RESID 152 (Y): -5.518 -0.388 ----- 1.314 -2.728 ----- RESID 153 (Q): 3.028 -0.015 ----- -0.348 -0.043 ----- RESID 154 (L): -0.789 -0.251 ----- -0.372 -1.421 ----- RESID 155 (N): -0.105 0.061 ----- -1.379 0.288 ----- RESID 156 (S): 7.863 -0.410 ----- 1.063 -1.000 ----- RESID 157 (D): -1.130 -0.022 ----- -0.124 -0.517 ----- RESID 158 (N): 0.818 0.171 ----- -1.609 1.401 ----- RESID 159 (T): 0.935 0.077 ----- 1.300 -0.990 ----- RESID 160 (Y): -3.577 -0.283 ----- -1.371 0.091 ----- RESID 161 (Y): -1.121 0.922 ----- 1.014 1.143 ----- RESID 162 (I): 1.671 0.636 ----- -0.827 -0.242 ----- RESID 163 (G): -2.737 ----- ----- 1.466 ----- ----- RESID 164 (D): -6.148 0.262 ----- -0.593 1.101 ----- RESID 165 (R): 2.954 0.508 ----- -0.404 2.461 ----- RESID 166 (T): 3.000 -0.417 ----- 2.537 -0.696 ----- RESID 167 (L): -2.467 0.030 ----- 0.705 0.397 ----- RESID 168 (D): -0.004 0.043 ----- 0.309 0.670 ----- RESID 169 (V): 0.231 -0.370 ----- 2.053 -1.186 ----- RESID 170 (E): -3.495 -0.221 ----- -0.881 -0.412 ----- RESID 171 (F): 2.681 0.074 ----- -0.717 1.875 ----- RESID 172 (A): 0.501 -0.546 ----- -0.434 0.413 ----- RESID 173 (Q): 0.157 -0.245 ----- 0.557 -0.527 ----- RESID 174 (N): 2.026 -0.247 ----- -0.894 -1.648 ----- RESID 175 (S): -0.161 -0.462 ----- 0.146 -0.856 ----- RESID 176 (G): -0.817 ----- ----- -0.112 ----- ----- RESID 177 (I): -5.426 0.536 ----- -2.010 -0.443 ----- RESID 178 (Q): 0.703 -0.562 ----- 0.431 -0.812 ----- RESID 179 (S): -0.708 0.232 ----- -2.401 -2.251 ----- RESID 180 (I): 9.033 0.220 ----- 0.373 0.558 ----- RESID 181 (N): 4.051 0.821 ----- -0.065 3.696 ----- RESID 182 (F): 7.901 0.289 ----- -0.855 0.922 ----- RESID 183 (L): 8.422 -0.280 ----- 0.979 -1.668 ----- RESID 184 (E): -5.031 -0.359 ----- -1.891 0.775 ----- RESID 185 (S): -5.988 -0.141 ----- -1.209 0.433 ----- RESID 186 (T): 3.634 0.165 ----- -1.323 2.280 ----- RESID 187 (Y): 3.184 -0.142 ----- -0.952 -3.934 ----- RESID 188 (E): 10.772 -0.393 ----- 1.861 -0.938 ----- RESID 189 (G): ----- ----- ----- 1.330 ----- ----- RESID 190 (N): -1.814 0.451 ----- 0.754 3.008 ----- RESID 191 (H): -0.170 -0.147 ----- -0.978 -1.252 ----- RESID 192 (R): -0.440 0.591 ----- -1.712 -0.118 ----- RESID 193 (I): 1.642 -0.465 ----- 0.859 0.041 ----- RESID 194 (Q): -3.618 -0.241 ----- 0.317 0.150 ----- RESID 195 (A): 0.960 -0.086 ----- -0.917 1.655 ----- RESID 196 (L): 2.424 -0.219 ----- 0.926 -1.116 ----- RESID 197 (A): -2.364 -0.044 ----- -0.070 0.349 ----- RESID 198 (D): -2.515 -0.211 ----- -0.830 0.226 ----- RESID 199 (I): 1.276 -0.395 ----- 1.464 -1.029 ----- RESID 200 (S): -3.261 -0.467 ----- -0.139 -1.135 ----- RESID 201 (R): -1.887 -0.061 ----- -1.075 -0.325 ----- RESID 202 (I): -1.045 -0.138 ----- -0.307 0.007 ----- RESID 203 (F): 1.039 -0.151 ----- -0.140 2.013 ----- RESID 204 (E): 3.845 -0.255 ----- 1.030 -0.713 ----- RESID 205 (T): 0.549 -0.115 ----- -0.780 0.053 ----- DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 194 Average Difference: -0.286 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 202 Average Difference: 0.092 +/- 0.337 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: 1.114 ppm Count: 201 Average Difference: -0.002 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 193 Average Difference: 0.147 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.798 -0.984 RESID 2 (Q): HA 4.247 4.247 4.268 -0.021 RESID 2 (Q): CA 55.830 55.830 56.009 -0.179 RESID 2 (Q): CB 29.136 29.136 29.971 -0.835 RESID 3 (K): N 122.403 122.403 121.439 0.964 RESID 3 (K): HA 4.184 4.184 4.139 0.045 RESID 3 (K): CA 56.803 56.803 57.084 -0.281 RESID 3 (K): CB 32.088 32.088 30.944 1.144 RESID 4 (T): N 122.564 122.564 117.922 4.642 RESID 4 (T): HA 5.060 5.060 5.145 -0.085 RESID 4 (T): CA 62.390 62.390 61.303 1.087 RESID 4 (T): CB 70.750 70.750 71.344 -0.594 RESID 5 (A): N 127.062 127.062 127.708 -0.646 RESID 5 (A): HA 5.577 5.577 5.217 0.360 RESID 5 (A): CA 50.324 50.324 50.422 -0.098 RESID 5 (A): CB 24.441 24.441 22.853 1.588 RESID 6 (F): N 121.363 121.363 118.682 2.681 RESID 6 (F): HA 5.576 5.576 5.443 0.133 RESID 6 (F): CA 51.706 51.706 55.532 -3.825 RESID 6 (F): CB 41.224 41.224 43.937 -2.713 RESID 7 (I): N 123.065 123.065 118.844 4.221 RESID 7 (I): HA 4.560 4.560 5.189 -0.629 RESID 7 (I): CA 59.953 59.953 60.396 -0.443 RESID 7 (I): CB 39.488 39.488 42.247 -2.759 RESID 8 (W): N 127.163 127.163 123.248 3.915 RESID 8 (W): HA 4.349 4.349 5.169 -0.820 RESID 8 (W): CA 58.419 58.419 56.911 1.508 RESID 8 (W): CB 30.679 30.679 33.296 -2.617 RESID 9 (D): N 119.770 119.770 119.118 0.652 RESID 9 (D): HA 5.008 5.008 5.281 -0.273 RESID 9 (D): CA 52.650 52.650 52.108 0.542 RESID 9 (D): CB 42.458 42.458 43.935 -1.477 RESID 10 (L): CB 44.069 44.069 42.895 1.175 RESID 11 (D): HA 4.170 4.170 4.513 -0.343 RESID 11 (D): CA 57.210 57.210 55.369 1.841 RESID 11 (D): CB 40.580 40.580 41.541 -0.960 RESID 12 (G): N 113.460 113.460 104.597 8.863 RESID 12 (G): CA 45.817 45.817 44.679 1.138 RESID 13 (T): N 114.900 114.900 113.682 1.218 RESID 13 (T): HA 4.280 4.280 4.476 -0.196 RESID 13 (T): CA 64.702 64.702 63.668 1.034 RESID 13 (T): CB 68.325 68.325 69.949 -1.624 RESID 14 (L): N 115.127 115.127 120.834 -5.707 RESID 14 (L): HA 4.319 4.319 4.566 -0.247 RESID 14 (L): CA 55.551 55.551 55.059 0.492 RESID 14 (L): CB 45.022 45.022 42.828 2.194 RESID 15 (L): N 114.497 114.497 114.004 0.493 RESID 15 (L): HA 4.555 4.555 4.781 -0.226 RESID 15 (L): CA 52.747 52.747 53.136 -0.389 RESID 15 (L): CB 43.387 43.387 44.224 -0.837 RESID 16 (D): N 124.003 124.003 122.208 1.795 RESID 16 (D): HA 4.981 4.981 4.855 0.126 RESID 16 (D): CA 52.322 52.322 53.247 -0.925 RESID 16 (D): CB 39.475 39.475 39.558 -0.083 RESID 17 (S): N 114.347 114.347 117.227 -2.880 RESID 17 (S): HA 4.745 4.745 4.189 0.556 RESID 17 (S): CA 57.390 57.390 60.151 -2.761 RESID 17 (S): CB 63.756 63.756 62.816 0.940 RESID 18 (Y): N 122.052 122.052 119.781 2.271 RESID 18 (Y): HA 4.213 4.213 4.240 -0.027 RESID 18 (Y): CA 63.037 63.037 60.342 2.695 RESID 18 (Y): CB 36.913 36.913 37.497 -0.584 RESID 19 (E): N 118.110 118.110 119.557 -1.447 RESID 19 (E): HA 4.022 4.022 3.949 0.073 RESID 19 (E): CA 59.617 59.617 59.713 -0.096 RESID 19 (E): CB 28.225 28.225 29.260 -1.035 RESID 20 (A): N 123.891 123.891 122.593 1.298 RESID 20 (A): HA 3.855 3.855 4.200 -0.345 RESID 20 (A): CA 55.197 55.197 54.681 0.516 RESID 20 (A): CB 18.324 18.324 18.505 -0.180 RESID 21 (I): N 119.273 119.273 119.716 -0.443 RESID 21 (I): HA 3.585 3.585 3.711 -0.126 RESID 21 (I): CA 64.297 64.297 65.316 -1.019 RESID 21 (I): CB 38.337 38.337 38.369 -0.032 RESID 22 (L): N 121.307 121.307 119.636 1.671 RESID 22 (L): HA 3.875 3.875 4.023 -0.148 RESID 22 (L): CA 58.470 58.470 58.339 0.131 RESID 22 (L): CB 39.871 39.871 41.033 -1.162 RESID 23 (S): N 116.237 116.237 115.755 0.482 RESID 23 (S): HA 4.085 4.085 4.105 -0.020 RESID 23 (S): CA 62.551 62.551 61.873 0.678 RESID 23 (S): CB 62.334 62.334 62.381 -0.047 RESID 24 (G): N 109.813 109.813 110.282 -0.469 RESID 24 (G): CA 46.744 46.744 46.566 0.178 RESID 25 (I): N 125.721 125.721 122.576 3.145 RESID 25 (I): HA 3.208 3.208 3.662 -0.454 RESID 25 (I): CA 65.163 65.163 65.544 -0.381 RESID 25 (I): CB 36.781 36.781 37.863 -1.082 RESID 26 (E): N 122.409 122.409 120.286 2.123 RESID 26 (E): HA 2.424 2.424 3.047 -0.623 RESID 26 (E): CA 59.967 59.967 59.598 0.369 RESID 26 (E): CB 28.857 28.857 28.584 0.273 RESID 27 (E): N 118.448 118.448 118.767 -0.319 RESID 27 (E): HA 3.916 3.916 4.045 -0.129 RESID 27 (E): CA 59.390 59.390 59.366 0.024 RESID 27 (E): CB 29.837 29.837 29.606 0.231 RESID 28 (T): N 117.810 117.810 117.051 0.759 RESID 28 (T): HA 3.778 3.778 4.181 -0.403 RESID 28 (T): CA 67.418 67.418 67.525 -0.107 RESID 28 (T): CB 68.057 68.057 68.923 -0.866 RESID 29 (F): N 121.353 121.353 120.448 0.905 RESID 29 (F): HA 4.223 4.223 4.243 -0.020 RESID 29 (F): CA 59.329 59.329 61.145 -1.817 RESID 29 (F): CB 34.988 34.988 38.215 -3.227 RESID 30 (A): N 121.612 121.612 121.322 0.290 RESID 30 (A): HA 4.190 4.190 4.042 0.148 RESID 30 (A): CA 55.066 55.066 55.044 0.022 RESID 30 (A): CB 17.523 17.523 18.175 -0.652 RESID 31 (Q): N 117.110 117.110 117.846 -0.736 RESID 31 (Q): HA 3.850 3.850 4.022 -0.172 RESID 31 (Q): CA 58.169 58.169 57.962 0.207 RESID 31 (Q): CB 27.732 27.732 28.882 -1.150 RESID 32 (F): N 114.473 114.473 117.010 -2.537 RESID 32 (F): HA 4.551 4.551 4.724 -0.173 RESID 32 (F): CA 57.540 57.540 56.719 0.820 RESID 32 (F): CB 40.387 40.387 39.759 0.628 RESID 33 (S): N 113.652 113.652 116.326 -2.674 RESID 33 (S): HA 3.925 3.925 4.120 -0.195 RESID 33 (S): CA 58.846 58.846 59.634 -0.788 RESID 33 (S): CB 61.052 61.052 61.806 -0.754 RESID 34 (I): N 122.257 122.257 123.869 -1.612 RESID 34 (I): HA 3.970 3.970 4.541 -0.571 RESID 34 (I): CA 58.227 58.227 58.043 0.184 RESID 34 (I): CB 39.020 39.020 40.028 -1.008 RESID 35 (P): HA 4.158 4.158 4.519 -0.361 RESID 35 (P): CA 63.986 63.986 63.076 0.910 RESID 35 (P): CB 31.901 31.901 32.189 -0.288 RESID 36 (Y): N 125.280 125.280 122.993 2.287 RESID 36 (Y): HA 4.652 4.652 4.678 -0.026 RESID 36 (Y): CA 57.238 57.238 57.589 -0.351 RESID 36 (Y): CB 41.453 41.453 40.489 0.964 RESID 37 (D): N 130.120 130.120 128.304 1.816 RESID 37 (D): HA 4.441 4.441 4.800 -0.359 RESID 37 (D): CA 51.992 51.992 53.352 -1.360 RESID 37 (D): CB 42.016 42.016 42.621 -0.605 RESID 38 (K): N 125.978 125.978 124.893 1.085 RESID 38 (K): HA 3.144 3.144 3.654 -0.510 RESID 38 (K): CA 60.355 60.355 59.161 1.194 RESID 38 (K): CB 33.554 33.554 32.447 1.107 RESID 39 (E): N 114.411 114.411 117.779 -3.368 RESID 39 (E): HA 3.944 3.944 3.854 0.090 RESID 39 (E): CA 58.622 58.622 60.281 -1.659 RESID 39 (E): CB 28.674 28.674 28.840 -0.166 RESID 40 (K): N 120.252 120.252 118.571 1.681 RESID 40 (K): HA 4.037 4.037 4.027 0.010 RESID 40 (K): CA 58.647 58.647 59.569 -0.922 RESID 40 (K): CB 32.272 32.272 32.064 0.208 RESID 41 (V): N 122.149 122.149 120.107 2.042 RESID 41 (V): HA 3.477 3.477 3.534 -0.057 RESID 41 (V): CA 67.209 67.209 67.006 0.203 RESID 41 (V): CB 30.955 30.955 31.098 -0.143 RESID 42 (R): N 120.182 120.182 119.496 0.686 RESID 42 (R): HA 3.528 3.528 3.942 -0.414 RESID 42 (R): CA 60.002 60.002 59.340 0.662 RESID 42 (R): CB 29.920 29.920 29.858 0.062 RESID 43 (E): N 115.453 115.453 119.204 -3.751 RESID 43 (E): HA 3.850 3.850 3.983 -0.133 RESID 43 (E): CA 59.047 59.047 59.351 -0.304 RESID 43 (E): CB 29.688 29.688 29.446 0.242 RESID 44 (F): N 119.694 119.694 121.311 -1.617 RESID 44 (F): HA 4.131 4.131 4.340 -0.209 RESID 44 (F): CA 62.113 62.113 61.812 0.301 RESID 44 (F): CB 39.815 39.815 39.673 0.142 RESID 45 (I): N 113.389 113.389 115.458 -2.069 RESID 45 (I): HA 3.892 3.892 4.193 -0.301 RESID 45 (I): CA 64.764 64.764 64.105 0.659 RESID 45 (I): CB 37.783 37.783 37.326 0.457 RESID 46 (F): N 119.349 119.349 117.019 2.330 RESID 46 (F): HA 4.249 4.249 4.272 -0.023 RESID 46 (F): CA 59.203 59.203 59.428 -0.225 RESID 46 (F): CB 38.529 38.529 39.077 -0.548 RESID 47 (K): N 119.458 119.458 116.934 2.524 RESID 47 (K): HA 3.793 3.793 4.129 -0.336 RESID 47 (K): CA 58.171 58.171 56.437 1.734 RESID 47 (K): CB 33.615 33.615 34.743 -1.128 RESID 48 (Y): N 119.211 119.211 117.281 1.930 RESID 48 (Y): HA 4.640 4.640 4.636 0.004 RESID 48 (Y): CA 56.263 56.263 56.571 -0.308 RESID 48 (Y): CB 36.947 36.947 41.316 -4.369 RESID 49 (S): N 110.613 110.613 114.303 -3.690 RESID 49 (S): HA 4.790 4.790 4.785 0.005 RESID 49 (S): CA 57.955 57.955 57.738 0.217 RESID 49 (S): CB 65.271 65.271 64.412 0.859 RESID 50 (V): HA 3.689 3.689 3.851 -0.162 RESID 50 (V): CA 66.710 66.710 66.815 -0.105 RESID 50 (V): CB 31.236 31.236 32.068 -0.832 RESID 51 (Q): N 120.020 120.020 119.467 0.553 RESID 51 (Q): HA 3.907 3.907 4.058 -0.151 RESID 51 (Q): CA 59.509 59.509 59.618 -0.109 RESID 51 (Q): CB 27.360 27.360 28.216 -0.856 RESID 52 (D): N 116.384 116.384 119.123 -2.739 RESID 52 (D): HA 4.307 4.307 4.411 -0.104 RESID 52 (D): CA 57.493 57.493 57.646 -0.153 RESID 52 (D): CB 40.877 40.877 40.666 0.211 RESID 53 (L): N 121.833 121.833 121.665 0.168 RESID 53 (L): HA 3.636 3.636 3.309 0.327 RESID 53 (L): CA 57.677 57.677 57.730 -0.053 RESID 53 (L): CB 40.864 40.864 41.555 -0.691 RESID 54 (L): N 117.282 117.282 118.241 -0.959 RESID 54 (L): HA 3.877 3.877 3.872 0.005 RESID 54 (L): CA 57.851 57.851 57.958 -0.107 RESID 54 (L): CB 40.004 40.004 41.203 -1.199 RESID 55 (V): N 118.307 118.307 120.366 -2.059 RESID 55 (V): HA 3.436 3.436 3.575 -0.139 RESID 55 (V): CA 66.618 66.618 66.368 0.250 RESID 55 (V): CB 31.999 31.999 30.849 1.150 RESID 56 (R): N 119.881 119.881 118.103 1.778 RESID 56 (R): HA 3.982 3.982 4.055 -0.073 RESID 56 (R): CA 58.609 58.609 58.152 0.457 RESID 56 (R): CB 29.933 29.933 29.481 0.452 RESID 57 (V): N 115.815 115.815 118.920 -3.105 RESID 57 (V): HA 3.730 3.730 3.844 -0.114 RESID 57 (V): CA 64.976 64.976 64.985 -0.009 RESID 57 (V): CB 31.216 31.216 31.666 -0.451 RESID 58 (A): N 122.132 122.132 122.902 -0.770 RESID 58 (A): HA 3.640 3.640 3.741 -0.101 RESID 58 (A): CA 55.345 55.345 55.272 0.073 RESID 58 (A): CB 17.556 17.556 17.811 -0.255 RESID 59 (E): N 117.496 117.496 116.647 0.849 RESID 59 (E): HA 4.004 4.004 4.015 -0.011 RESID 59 (E): CA 58.871 58.871 58.496 0.375 RESID 59 (E): CB 29.244 29.244 29.651 -0.407 RESID 60 (D): N 118.807 118.807 117.798 1.009 RESID 60 (D): HA 4.298 4.298 4.496 -0.198 RESID 60 (D): CA 56.881 56.881 55.892 0.989 RESID 60 (D): CB 41.121 41.121 41.640 -0.519 RESID 61 (R): N 114.261 114.261 118.245 -3.984 RESID 61 (R): HA 4.312 4.312 4.361 -0.049 RESID 61 (R): CA 54.130 54.130 55.093 -0.963 RESID 61 (R): CB 29.993 29.993 31.068 -1.075 RESID 62 (N): N 117.542 117.542 115.140 2.402 RESID 62 (N): HA 4.329 4.329 4.339 -0.010 RESID 62 (N): CA 54.228 54.228 54.175 0.054 RESID 62 (N): CB 36.795 36.795 37.797 -1.002 RESID 63 (L): N 117.915 117.915 117.739 0.176 RESID 63 (L): HA 4.536 4.536 4.666 -0.130 RESID 63 (L): CA 52.588 52.588 53.307 -0.719 RESID 63 (L): CB 45.196 45.196 44.562 0.634 RESID 64 (D): N 120.276 120.276 117.784 2.492 RESID 64 (D): HA 4.585 4.585 4.847 -0.262 RESID 64 (D): CA 52.711 52.711 53.167 -0.456 RESID 64 (D): CB 41.699 41.699 43.049 -1.350 RESID 65 (V): N 128.221 128.221 122.781 5.440 RESID 65 (V): HA 3.408 3.408 3.619 -0.211 RESID 65 (V): CA 65.238 65.238 65.382 -0.144 RESID 65 (V): CB 31.564 31.564 32.313 -0.749 RESID 66 (E): N 120.317 120.317 116.841 3.476 RESID 66 (E): HA 4.119 4.119 4.221 -0.102 RESID 66 (E): CA 58.740 58.740 59.133 -0.393 RESID 66 (E): CB 28.611 28.611 28.971 -0.360 RESID 67 (V): N 120.128 120.128 119.641 0.487 RESID 67 (V): HA 3.704 3.704 4.011 -0.307 RESID 67 (V): CA 65.671 65.671 64.665 1.006 RESID 67 (V): CB 31.416 31.416 31.819 -0.403 RESID 68 (L): N 118.223 118.223 121.317 -3.094 RESID 68 (L): HA 3.720 3.720 3.803 -0.083 RESID 68 (L): CA 58.337 58.337 58.286 0.051 RESID 68 (L): CB 41.701 41.701 40.732 0.969 RESID 69 (N): N 115.822 115.822 116.908 -1.086 RESID 69 (N): HA 4.258 4.258 4.410 -0.152 RESID 69 (N): CA 55.971 55.971 56.175 -0.204 RESID 69 (N): CB 38.425 38.425 38.411 0.014 RESID 70 (Q): N 121.411 121.411 117.953 3.458 RESID 70 (Q): HA 4.012 4.012 4.277 -0.265 RESID 70 (Q): CA 58.849 58.849 57.913 0.936 RESID 70 (Q): CB 28.149 28.149 29.447 -1.298 RESID 71 (V): N 120.434 120.434 121.699 -1.265 RESID 71 (V): HA 3.613 3.613 3.704 -0.091 RESID 71 (V): CA 66.367 66.367 66.668 -0.301 RESID 71 (V): CB 31.585 31.585 31.775 -0.190 RESID 72 (R): N 122.174 122.174 119.388 2.786 RESID 72 (R): HA 3.834 3.834 4.100 -0.266 RESID 72 (R): CA 59.718 59.718 58.346 1.372 RESID 72 (R): CB 30.068 30.068 30.168 -0.100 RESID 73 (A): N 120.614 120.614 118.965 1.649 RESID 73 (A): HA 3.953 3.953 4.513 -0.560 RESID 73 (A): CA 54.381 54.381 52.625 1.756 RESID 73 (A): CB 18.135 18.135 20.591 -2.456 RESID 74 (Q): N 114.424 114.424 116.058 -1.634 RESID 74 (Q): HA 4.275 4.275 4.547 -0.272 RESID 74 (Q): CA 54.842 54.842 55.207 -0.365 RESID 74 (Q): CB 28.863 28.863 29.719 -0.856 RESID 75 (S): N 113.737 113.737 116.820 -3.083 RESID 75 (S): HA 4.222 4.222 4.535 -0.313 RESID 75 (S): CA 58.931 58.931 59.369 -0.438 RESID 75 (S): CB 63.641 63.641 64.155 -0.514 RESID 76 (L): N 132.236 132.236 123.857 8.379 RESID 76 (L): HA 4.049 4.049 4.269 -0.220 RESID 76 (L): CA 56.992 56.992 56.505 0.487 RESID 76 (L): CB 41.652 41.652 42.095 -0.443 RESID 77 (A): N 122.734 122.734 121.580 1.154 RESID 77 (A): HA 3.905 3.905 3.870 0.035 RESID 77 (A): CA 54.677 54.677 55.565 -0.888 RESID 77 (A): CB 18.300 18.300 18.324 -0.024 RESID 78 (E): N 116.091 116.091 115.837 0.254 RESID 78 (E): HA 3.849 3.849 4.108 -0.259 RESID 78 (E): CA 58.714 58.714 58.193 0.521 RESID 78 (E): CB 29.120 29.120 28.641 0.479 RESID 79 (K): N 119.239 119.239 117.899 1.340 RESID 79 (K): HA 3.940 3.940 4.194 -0.254 RESID 79 (K): CA 58.657 58.657 57.902 0.755 RESID 79 (K): CB 32.541 32.541 32.474 0.067 RESID 80 (N): N 114.534 114.534 116.594 -2.060 RESID 80 (N): HA 4.577 4.577 4.597 -0.020 RESID 80 (N): CA 52.937 52.937 54.557 -1.620 RESID 80 (N): CB 38.585 38.585 39.104 -0.519 RESID 81 (A): N 123.795 123.795 122.577 1.218 RESID 81 (A): HA 4.126 4.126 4.355 -0.229 RESID 81 (A): CA 52.384 52.384 52.271 0.113 RESID 81 (A): CB 19.065 19.065 19.952 -0.887 RESID 82 (Q): N 120.773 120.773 116.113 4.660 RESID 82 (Q): HA 4.246 4.246 4.410 -0.164 RESID 82 (Q): CA 55.792 55.792 54.867 0.925 RESID 82 (Q): CB 28.931 28.931 30.483 -1.552 RESID 83 (V): N 124.751 124.751 121.311 3.440 RESID 83 (V): HA 4.179 4.179 4.316 -0.137 RESID 83 (V): CA 61.998 61.998 61.482 0.516 RESID 83 (V): CB 33.163 33.163 32.645 0.518 RESID 84 (V): N 117.432 117.432 123.838 -6.406 RESID 84 (V): HA 4.637 4.637 4.219 0.418 RESID 84 (V): CA 58.712 58.712 61.117 -2.405 RESID 84 (V): CB 35.158 35.158 32.787 2.371 RESID 85 (L): N 119.969 119.969 120.522 -0.553 RESID 85 (L): HA 4.584 4.584 4.532 0.052 RESID 85 (L): CA 54.538 54.538 54.834 -0.296 RESID 85 (L): CB 42.554 42.554 41.682 0.872 RESID 86 (M): N 120.935 120.935 118.397 2.538 RESID 86 (M): HA 4.493 4.493 4.361 0.132 RESID 86 (M): CA 53.201 53.201 54.385 -1.184 RESID 86 (M): CB 31.619 31.619 31.729 -0.110 RESID 87 (P): HA 4.343 4.343 4.433 -0.090 RESID 87 (P): CA 64.058 64.058 63.780 0.278 RESID 87 (P): CB 31.414 31.414 31.645 -0.231 RESID 88 (G): N 113.384 113.384 112.718 0.666 RESID 88 (G): CA 45.567 45.567 45.414 0.152 RESID 89 (A): N 123.112 123.112 124.465 -1.353 RESID 89 (A): HA 3.863 3.863 4.313 -0.450 RESID 89 (A): CA 55.435 55.435 53.881 1.554 RESID 89 (A): CB 20.206 20.206 18.685 1.521 RESID 90 (R): N 116.517 116.517 119.135 -2.618 RESID 90 (R): HA 3.524 3.524 3.781 -0.257 RESID 90 (R): CA 60.278 60.278 59.506 0.772 RESID 90 (R): CB 29.361 29.361 29.924 -0.563 RESID 91 (E): N 117.674 117.674 119.677 -2.003 RESID 91 (E): HA 3.904 3.904 3.989 -0.085 RESID 91 (E): CA 60.710 60.710 59.743 0.967 RESID 91 (E): CB 28.357 28.357 29.476 -1.119 RESID 92 (V): N 121.435 121.435 118.561 2.874 RESID 92 (V): HA 4.231 4.231 3.938 0.293 RESID 92 (V): CA 65.955 65.955 65.750 0.205 RESID 92 (V): CB 31.110 31.110 32.042 -0.932 RESID 93 (L): N 122.574 122.574 121.293 1.281 RESID 93 (L): HA 3.958 3.958 3.721 0.237 RESID 93 (L): CA 58.084 58.084 57.945 0.139 RESID 93 (L): CB 40.955 40.955 40.274 0.681 RESID 94 (A): N 118.710 118.710 121.603 -2.893 RESID 94 (A): HA 3.922 3.922 4.251 -0.329 RESID 94 (A): CA 54.930 54.930 55.175 -0.244 RESID 94 (A): CB 18.285 18.285 18.084 0.201 RESID 95 (W): N 121.304 121.304 121.344 -0.040 RESID 95 (W): HA 4.073 4.073 4.210 -0.137 RESID 95 (W): CA 61.147 61.147 61.186 -0.039 RESID 95 (W): CB 27.769 27.769 29.142 -1.373 RESID 96 (A): N 125.853 125.853 121.327 4.526 RESID 96 (A): HA 2.621 2.621 3.043 -0.422 RESID 96 (A): CA 54.953 54.953 53.976 0.977 RESID 96 (A): CB 17.740 17.740 17.704 0.036 RESID 97 (D): N 118.094 118.094 119.682 -1.588 RESID 97 (D): HA 4.162 4.162 4.228 -0.066 RESID 97 (D): CA 57.550 57.550 57.201 0.349 RESID 97 (D): CB 43.189 43.189 40.691 2.498 RESID 98 (E): N 120.130 120.130 120.129 0.001 RESID 98 (E): HA 3.828 3.828 3.986 -0.158 RESID 98 (E): CA 58.620 58.620 58.758 -0.138 RESID 98 (E): CB 29.005 29.005 29.727 -0.722 RESID 99 (S): N 112.957 112.957 113.060 -0.103 RESID 99 (S): HA 4.021 4.021 4.151 -0.130 RESID 99 (S): CA 58.908 58.908 59.293 -0.385 RESID 99 (S): CB 62.867 62.867 63.325 -0.458 RESID 100 (G): N 108.185 108.185 108.365 -0.180 RESID 100 (G): CA 45.374 45.374 44.844 0.529 RESID 101 (I): N 123.259 123.259 123.267 -0.008 RESID 101 (I): HA 3.415 3.415 3.942 -0.527 RESID 101 (I): CA 61.293 61.293 61.157 0.136 RESID 101 (I): CB 37.746 37.746 35.976 1.770 RESID 102 (Q): N 128.828 128.828 125.853 2.975 RESID 102 (Q): HA 3.988 3.988 4.079 -0.091 RESID 102 (Q): CA 56.172 56.172 55.696 0.476 RESID 102 (Q): CB 30.265 30.265 28.175 2.090 RESID 103 (Q): N 121.585 121.585 124.229 -2.644 RESID 103 (Q): HA 5.871 5.871 5.224 0.647 RESID 103 (Q): CA 55.881 55.881 55.819 0.062 RESID 103 (Q): CB 33.253 33.253 30.889 2.364 RESID 104 (F): N 120.327 120.327 118.244 2.083 RESID 104 (F): HA 5.377 5.377 5.822 -0.445 RESID 104 (F): CA 55.957 55.957 56.682 -0.725 RESID 104 (F): CB 44.324 44.324 44.202 0.122 RESID 105 (I): N 120.427 120.427 116.551 3.876 RESID 105 (I): HA 5.277 5.277 5.329 -0.052 RESID 105 (I): CA 59.076 59.076 59.635 -0.559 RESID 105 (I): CB 43.036 43.036 42.554 0.482 RESID 106 (Y): N 123.027 123.027 123.789 -0.762 RESID 106 (Y): HA 5.706 5.706 4.943 0.763 RESID 106 (Y): CA 56.801 56.801 57.600 -0.799 RESID 106 (Y): CB 38.800 38.800 42.602 -3.802 RESID 107 (T): N 124.164 124.164 119.994 4.170 RESID 107 (T): HA 4.737 4.737 4.433 0.304 RESID 107 (T): CA 57.450 57.450 60.797 -3.347 RESID 107 (T): CB 70.580 70.580 70.606 -0.026 RESID 108 (H): CB 29.242 29.242 29.393 -0.151 RESID 109 (K): N 125.156 125.156 119.363 5.793 RESID 109 (K): HA 4.124 4.124 4.341 -0.217 RESID 109 (K): CA 57.887 57.887 56.059 1.828 RESID 109 (K): CB 33.884 33.884 33.461 0.423 RESID 110 (G): N 107.585 107.585 106.763 0.822 RESID 110 (G): CA 44.252 44.252 43.634 0.618 RESID 111 (N): N 116.521 116.521 118.506 -1.985 RESID 111 (N): HA 4.577 4.577 4.698 -0.121 RESID 111 (N): CA 55.173 55.173 55.370 -0.197 RESID 111 (N): CB 37.272 37.272 38.534 -1.262 RESID 112 (N): N 119.869 119.869 118.103 1.766 RESID 112 (N): HA 4.578 4.578 4.572 0.006 RESID 112 (N): CA 55.348 55.348 54.934 0.414 RESID 112 (N): CB 35.821 35.821 38.338 -2.517 RESID 113 (A): N 120.951 120.951 122.666 -1.715 RESID 113 (A): HA 3.547 3.547 3.860 -0.313 RESID 113 (A): CA 55.663 55.663 54.988 0.675 RESID 113 (A): CB 18.456 18.456 17.875 0.581 RESID 114 (F): N 112.128 112.128 115.402 -3.274 RESID 114 (F): HA 3.822 3.822 4.197 -0.375 RESID 114 (F): CA 62.380 62.380 61.694 0.686 RESID 114 (F): CB 38.583 38.583 38.288 0.295 RESID 115 (T): N 114.082 114.082 117.540 -3.458 RESID 115 (T): HA 3.789 3.789 3.953 -0.164 RESID 115 (T): CA 65.689 65.689 66.500 -0.811 RESID 115 (T): CB 68.577 68.577 68.569 0.008 RESID 116 (I): N 121.065 121.065 122.132 -1.067 RESID 116 (I): HA 3.758 3.758 3.620 0.138 RESID 116 (I): CA 64.654 64.654 65.683 -1.030 RESID 116 (I): CB 38.977 38.977 37.348 1.629 RESID 117 (L): N 116.126 116.126 119.633 -3.507 RESID 117 (L): HA 3.735 3.735 4.026 -0.291 RESID 117 (L): CA 57.642 57.642 57.485 0.157 RESID 117 (L): CB 41.196 41.196 40.187 1.009 RESID 118 (K): N 119.753 119.753 120.358 -0.605 RESID 118 (K): HA 4.260 4.260 4.261 -0.001 RESID 118 (K): CA 59.008 59.008 59.548 -0.540 RESID 118 (K): CB 32.072 32.072 32.280 -0.208 RESID 119 (D): N 123.294 123.294 120.021 3.273 RESID 119 (D): HA 4.318 4.318 4.442 -0.124 RESID 119 (D): CA 57.456 57.456 56.783 0.673 RESID 119 (D): CB 39.937 39.937 41.063 -1.126 RESID 120 (L): N 116.265 116.265 118.192 -1.927 RESID 120 (L): HA 4.339 4.339 4.272 0.067 RESID 120 (L): CA 54.787 54.787 55.471 -0.684 RESID 120 (L): CB 42.807 42.807 42.726 0.081 RESID 121 (G): N 107.679 107.679 107.787 -0.108 RESID 121 (G): CA 46.536 46.536 45.850 0.686 RESID 122 (V): N 106.458 106.458 112.538 -6.080 RESID 122 (V): HA 4.736 4.736 4.664 0.072 RESID 122 (V): CA 59.678 59.678 61.520 -1.842 RESID 122 (V): CB 33.131 33.131 32.745 0.387 RESID 123 (E): N 123.570 123.570 123.734 -0.164 RESID 123 (E): HA 3.903 3.903 4.234 -0.331 RESID 123 (E): CA 59.787 59.787 59.870 -0.083 RESID 123 (E): CB 28.359 28.359 27.803 0.556 RESID 124 (S): N 111.925 111.925 114.599 -2.674 RESID 124 (S): HA 4.054 4.054 4.260 -0.206 RESID 124 (S): CA 59.945 59.945 59.513 0.432 RESID 124 (S): CB 62.342 62.342 62.650 -0.308 RESID 125 (Y): N 116.799 116.799 118.361 -1.562 RESID 125 (Y): HA 3.901 3.901 4.172 -0.271 RESID 125 (Y): CA 59.927 59.927 58.389 1.538 RESID 125 (Y): CB 37.344 37.344 37.922 -0.578 RESID 126 (F): N 114.900 114.900 117.609 -2.709 RESID 126 (F): HA 4.437 4.437 4.928 -0.491 RESID 126 (F): CA 56.868 56.868 56.766 0.102 RESID 126 (F): CB 40.104 40.104 40.700 -0.596 RESID 127 (T): N 123.007 123.007 118.455 4.552 RESID 127 (T): HA 3.890 3.890 3.961 -0.071 RESID 127 (T): CA 66.202 66.202 65.279 0.923 RESID 127 (T): CB 69.043 69.043 68.841 0.202 RESID 128 (E): N 116.250 116.250 117.666 -1.416 RESID 128 (E): HA 4.632 4.632 4.726 -0.094 RESID 128 (E): CA 57.061 57.061 55.986 1.075 RESID 128 (E): CB 32.666 32.666 34.206 -1.540 RESID 129 (I): N 127.170 127.170 120.540 6.630 RESID 129 (I): HA 4.182 4.182 4.675 -0.493 RESID 129 (I): CA 61.410 61.410 60.392 1.018 RESID 129 (I): CB 39.038 39.038 41.497 -2.459 RESID 130 (L): N 128.197 128.197 122.830 5.367 RESID 130 (L): HA 5.085 5.085 4.995 0.090 RESID 130 (L): CA 53.385 53.385 53.559 -0.174 RESID 130 (L): CB 44.029 44.029 45.729 -1.700 RESID 131 (T): N 113.134 113.134 109.451 3.683 RESID 131 (T): HA 5.450 5.450 4.862 0.588 RESID 131 (T): CA 59.538 59.538 60.422 -0.884 RESID 131 (T): CB 71.719 71.719 71.623 0.096 RESID 132 (S): N 117.025 117.025 117.139 -0.114 RESID 132 (S): HA 4.563 4.563 3.827 0.736 RESID 132 (S): CA 60.584 60.584 61.455 -0.871 RESID 132 (S): CB 62.613 62.613 62.898 -0.284 RESID 133 (Q): N 119.901 119.901 120.074 -0.173 RESID 133 (Q): HA 4.420 4.420 4.002 0.418 RESID 133 (Q): CA 55.509 55.509 58.401 -2.892 RESID 133 (Q): CB 29.113 29.113 28.340 0.773 RESID 134 (S): N 115.961 115.961 112.287 3.674 RESID 134 (S): HA 4.290 4.290 4.023 0.267 RESID 134 (S): CA 60.999 60.999 60.082 0.917 RESID 134 (S): CB 63.306 63.306 63.410 -0.103 RESID 135 (G): N 106.469 106.469 108.969 -2.500 RESID 135 (G): CA 45.304 45.304 45.736 -0.432 RESID 136 (F): N 119.126 119.126 118.816 0.310 RESID 136 (F): HA 4.720 4.720 4.337 0.383 RESID 136 (F): CA 56.865 56.865 58.128 -1.263 RESID 136 (F): CB 40.494 40.494 39.197 1.298 RESID 137 (V): N 123.508 123.508 118.158 5.350 RESID 137 (V): HA 3.781 3.781 4.087 -0.306 RESID 137 (V): CA 63.511 63.511 62.792 0.719 RESID 137 (V): CB 31.403 31.403 32.456 -1.053 RESID 138 (R): N 125.266 125.266 122.257 3.009 RESID 138 (R): HA 4.088 4.088 4.376 -0.288 RESID 138 (R): CA 56.883 56.883 56.489 0.394 RESID 138 (R): CB 31.299 31.299 30.871 0.428 RESID 140 (P): HA 4.171 4.171 4.690 -0.519 RESID 140 (P): CA 63.902 63.902 63.031 0.871 RESID 140 (P): CB 32.508 32.508 32.475 0.033 RESID 141 (S): N 122.628 122.628 119.845 2.783 RESID 141 (S): HA 4.647 4.647 4.867 -0.220 RESID 141 (S): CA 57.046 57.046 55.411 1.635 RESID 141 (S): CB 63.590 63.590 63.431 0.160 RESID 142 (P): HA 4.530 4.530 4.384 0.146 RESID 142 (P): CA 63.582 63.582 64.728 -1.146 RESID 142 (P): CB 33.353 33.353 32.371 0.982 RESID 143 (E): N 122.858 122.858 119.167 3.691 RESID 143 (E): HA 3.756 3.756 3.869 -0.113 RESID 143 (E): CA 61.767 61.767 59.509 2.258 RESID 143 (E): CB 30.363 30.363 28.306 2.057 RESID 144 (A): N 119.464 119.464 120.191 -0.727 RESID 144 (A): HA 2.565 2.565 2.727 -0.162 RESID 144 (A): CA 54.814 54.814 53.554 1.260 RESID 144 (A): CB 18.091 18.091 16.971 1.120 RESID 145 (A): N 115.442 115.442 121.657 -6.215 RESID 145 (A): HA 3.714 3.714 3.793 -0.080 RESID 145 (A): CA 55.010 55.010 54.541 0.469 RESID 145 (A): CB 17.786 17.786 18.563 -0.777 RESID 146 (T): N 114.397 114.397 117.303 -2.906 RESID 146 (T): HA 3.557 3.557 3.750 -0.193 RESID 146 (T): CA 66.495 66.495 67.374 -0.878 RESID 146 (T): CB 68.300 68.300 68.771 -0.471 RESID 147 (Y): N 119.928 119.928 121.834 -1.906 RESID 147 (Y): HA 4.234 4.234 4.049 0.185 RESID 147 (Y): CA 60.170 60.170 62.087 -1.917 RESID 147 (Y): CB 37.540 37.540 38.138 -0.598 RESID 148 (L): N 120.501 120.501 117.752 2.749 RESID 148 (L): HA 3.527 3.527 3.605 -0.078 RESID 148 (L): CA 57.700 57.700 56.943 0.757 RESID 148 (L): CB 42.129 42.129 41.275 0.854 RESID 149 (L): N 117.961 117.961 120.123 -2.162 RESID 149 (L): HA 3.523 3.523 3.772 -0.249 RESID 149 (L): CA 58.605 58.605 58.313 0.292 RESID 149 (L): CB 41.636 41.636 41.272 0.364 RESID 150 (D): N 115.806 115.806 119.156 -3.350 RESID 150 (D): HA 4.273 4.273 4.360 -0.087 RESID 150 (D): CA 56.308 56.308 57.227 -0.919 RESID 150 (D): CB 41.280 41.280 40.585 0.695 RESID 151 (K): N 120.627 120.627 119.466 1.161 RESID 151 (K): HA 3.548 3.548 3.958 -0.410 RESID 151 (K): CA 59.473 59.473 58.821 0.652 RESID 151 (K): CB 32.847 32.847 32.436 0.411 RESID 152 (Y): N 111.882 111.882 117.714 -5.832 RESID 152 (Y): HA 4.338 4.338 4.563 -0.225 RESID 152 (Y): CA 58.205 58.205 57.422 0.783 RESID 152 (Y): CB 37.017 37.017 39.831 -2.814 RESID 153 (Q): N 117.831 117.831 116.559 1.272 RESID 153 (Q): HA 3.935 3.935 3.901 0.034 RESID 153 (Q): CA 56.255 56.255 56.903 -0.648 RESID 153 (Q): CB 25.780 25.780 25.754 0.026 RESID 154 (L): N 117.373 117.373 118.672 -1.299 RESID 154 (L): HA 4.148 4.148 4.423 -0.275 RESID 154 (L): CA 53.615 53.615 54.352 -0.737 RESID 154 (L): CB 41.724 41.724 42.601 -0.877 RESID 155 (N): N 118.564 118.564 117.346 1.218 RESID 155 (N): HA 4.881 4.881 4.892 -0.011 RESID 155 (N): CA 51.682 51.682 51.978 -0.296 RESID 155 (N): CB 40.198 40.198 40.470 -0.272 RESID 156 (S): N 127.297 127.297 119.611 7.686 RESID 156 (S): HA 3.732 3.732 4.026 -0.294 RESID 156 (S): CA 62.952 62.952 61.879 1.073 RESID 156 (S): CB 62.077 62.077 62.907 -0.830 RESID 157 (D): N 117.391 117.391 117.582 -0.191 RESID 157 (D): HA 4.421 4.421 4.492 -0.071 RESID 157 (D): CA 55.867 55.867 55.666 0.201 RESID 157 (D): CB 40.399 40.399 40.981 -0.583 RESID 158 (N): N 114.852 114.852 114.759 0.093 RESID 158 (N): HA 5.069 5.069 4.805 0.264 RESID 158 (N): CA 51.617 51.617 53.175 -1.558 RESID 158 (N): CB 40.756 40.756 40.063 0.693 RESID 159 (T): N 117.228 117.228 116.023 1.205 RESID 159 (T): HA 5.324 5.324 5.163 0.161 RESID 159 (T): CA 62.577 62.577 61.365 1.212 RESID 159 (T): CB 69.772 69.772 70.566 -0.794 RESID 160 (Y): N 124.030 124.030 125.498 -1.468 RESID 160 (Y): HA 4.612 4.612 5.159 -0.547 RESID 160 (Y): CA 55.231 55.231 56.563 -1.332 RESID 160 (Y): CB 40.746 40.746 42.343 -1.597 RESID 161 (Y): N 124.249 124.249 119.609 4.640 RESID 161 (Y): HA 5.806 5.806 5.027 0.779 RESID 161 (Y): CA 56.462 56.462 55.592 0.870 RESID 161 (Y): CB 40.141 40.141 42.792 -2.651 RESID 162 (I): N 131.645 131.645 126.789 4.856 RESID 162 (I): HA 4.972 4.972 4.336 0.636 RESID 162 (I): CA 60.034 60.034 59.788 0.247 RESID 162 (I): CB 37.221 37.221 37.494 -0.273 RESID 163 (G): N 109.681 109.681 111.155 -1.474 RESID 163 (G): CA 45.523 45.523 43.593 1.931 RESID 164 (D): N 113.822 113.822 116.793 -2.971 RESID 164 (D): HA 5.064 5.064 5.018 0.046 RESID 164 (D): CA 53.345 53.345 53.042 0.303 RESID 164 (D): CB 41.876 41.876 42.332 -0.456 RESID 165 (R): N 119.576 119.576 117.159 2.417 RESID 165 (R): HA 5.091 5.091 4.611 0.480 RESID 165 (R): CA 54.305 54.305 54.806 -0.500 RESID 165 (R): CB 34.387 34.387 31.049 3.338 RESID 166 (T): N 120.316 120.316 115.942 4.374 RESID 166 (T): HA 3.715 3.715 4.074 -0.359 RESID 166 (T): CA 66.995 66.995 65.928 1.067 RESID 166 (T): CB 67.943 67.943 68.818 -0.875 RESID 167 (L): N 120.408 120.408 119.744 0.664 RESID 167 (L): HA 4.106 4.106 4.238 -0.132 RESID 167 (L): CA 57.541 57.541 57.096 0.445 RESID 167 (L): CB 42.120 42.120 41.085 1.035 RESID 168 (D): N 118.800 118.800 117.253 1.547 RESID 168 (D): HA 4.431 4.431 5.143 -0.712 RESID 168 (D): CA 57.240 57.240 55.773 1.467 RESID 168 (D): CB 40.862 40.862 41.651 -0.789 RESID 169 (V): N 119.820 119.820 117.487 2.333 RESID 169 (V): HA 3.620 3.620 4.107 -0.487 RESID 169 (V): CA 65.980 65.980 62.436 3.544 RESID 169 (V): CB 31.171 31.171 34.079 -2.908 RESID 170 (E): N 118.557 118.557 122.214 -3.657 RESID 170 (E): HA 3.749 3.749 3.863 -0.114 RESID 170 (E): CA 59.353 59.353 60.609 -1.256 RESID 170 (E): CB 29.208 29.208 29.545 -0.337 RESID 171 (F): N 119.706 119.706 117.099 2.607 RESID 171 (F): HA 4.400 4.400 4.235 0.165 RESID 171 (F): CA 59.306 59.306 60.499 -1.193 RESID 171 (F): CB 39.393 39.393 37.758 1.635 RESID 172 (A): N 123.752 123.752 122.313 1.439 RESID 172 (A): HA 3.343 3.343 2.990 0.353 RESID 172 (A): CA 54.638 54.638 54.158 0.479 RESID 172 (A): CB 18.505 18.505 17.616 0.889 RESID 173 (Q): N 118.543 118.543 117.922 0.621 RESID 173 (Q): HA 3.263 3.263 3.333 -0.070 RESID 173 (Q): CA 58.850 58.850 59.094 -0.244 RESID 173 (Q): CB 27.690 27.690 28.514 -0.824 RESID 174 (N): N 118.639 118.639 115.712 2.927 RESID 174 (N): HA 4.259 4.259 4.517 -0.258 RESID 174 (N): CA 54.632 54.632 55.005 -0.373 RESID 174 (N): CB 37.060 37.060 38.163 -1.103 RESID 175 (S): N 113.373 113.373 114.076 -0.703 RESID 175 (S): HA 4.065 4.065 4.320 -0.255 RESID 175 (S): CA 58.692 58.692 59.756 -1.064 RESID 175 (S): CB 63.575 63.575 63.961 -0.386 RESID 176 (G): N 109.599 109.599 108.644 0.955 RESID 176 (G): CA 45.692 45.692 45.785 -0.093 RESID 177 (I): N 110.604 110.604 113.497 -2.893 RESID 177 (I): HA 5.041 5.041 5.010 0.031 RESID 177 (I): CA 58.893 58.893 58.997 -0.104 RESID 177 (I): CB 38.635 38.635 40.452 -1.817 RESID 178 (Q): N 117.813 117.813 118.457 -0.644 RESID 178 (Q): HA 4.319 4.319 4.869 -0.550 RESID 178 (Q): CA 54.267 54.267 53.796 0.471 RESID 178 (Q): CB 31.266 31.266 30.928 0.338 RESID 179 (S): N 113.682 113.682 114.294 -0.612 RESID 179 (S): HA 5.601 5.601 5.422 0.179 RESID 179 (S): CA 55.517 55.517 56.780 -1.263 RESID 179 (S): CB 64.547 64.547 66.662 -2.115 RESID 180 (I): N 130.824 130.824 121.712 9.112 RESID 180 (I): HA 4.904 4.904 4.654 0.250 RESID 180 (I): CA 60.730 60.730 60.473 0.257 RESID 180 (I): CB 39.280 39.280 38.171 1.109 RESID 181 (N): N 125.980 125.980 122.696 3.284 RESID 181 (N): HA 5.671 5.671 5.227 0.444 RESID 181 (N): CA 51.075 51.075 51.925 -0.850 RESID 181 (N): CB 43.432 43.432 40.307 3.125 RESID 182 (F): N 123.613 123.613 117.081 6.532 RESID 182 (F): HA 5.109 5.109 4.617 0.492 RESID 182 (F): CA 59.022 59.022 59.833 -0.811 RESID 182 (F): CB 40.331 40.331 39.274 1.057 RESID 183 (L): N 122.398 122.398 112.414 9.984 RESID 183 (L): HA 4.400 4.400 4.832 -0.432 RESID 183 (L): CA 53.821 53.821 52.378 1.443 RESID 183 (L): CB 42.719 42.719 44.520 -1.801 RESID 184 (E): N 116.574 116.574 118.597 -2.023 RESID 184 (E): HA 3.940 3.940 4.344 -0.404 RESID 184 (E): CA 55.430 55.430 56.525 -1.095 RESID 184 (E): CB 30.780 30.780 30.543 0.237 RESID 185 (S): N 114.820 114.820 115.243 -0.423 RESID 185 (S): HA 4.601 4.601 4.789 -0.188 RESID 185 (S): CA 56.629 56.629 57.666 -1.037 RESID 185 (S): CB 64.665 64.665 65.872 -1.207 RESID 186 (T): N 115.455 115.455 113.922 1.533 RESID 186 (T): HA 4.152 4.152 4.495 -0.343 RESID 186 (T): CA 62.539 62.539 62.211 0.328 RESID 186 (T): CB 68.705 68.705 68.988 -0.283 RESID 187 (Y): N 123.322 123.322 123.736 -0.414 RESID 187 (Y): HA 4.615 4.615 4.741 -0.126 RESID 187 (Y): CA 56.240 56.240 56.360 -0.120 RESID 187 (Y): CB 37.176 37.176 41.221 -4.045 RESID 188 (E): N 133.693 133.693 126.898 6.795 RESID 188 (E): HA 3.800 3.800 3.844 -0.044 RESID 188 (E): CA 58.389 58.389 58.139 0.251 RESID 188 (E): CB 28.479 28.479 28.752 -0.273 RESID 189 (G): CA 45.383 45.383 43.886 1.497 RESID 190 (N): N 117.760 117.760 119.075 -1.315 RESID 190 (N): HA 5.371 5.371 4.947 0.424 RESID 190 (N): CA 52.942 52.942 52.159 0.783 RESID 190 (N): CB 42.010 42.010 40.100 1.910 RESID 191 (H): N 125.920 125.920 123.558 2.362 RESID 191 (H): HA 4.436 4.436 4.858 -0.422 RESID 191 (H): CA 54.051 54.051 55.245 -1.194 RESID 191 (H): CB 28.771 28.771 33.287 -4.516 RESID 192 (R): N 125.626 125.626 121.702 3.924 RESID 192 (R): HA 5.029 5.029 5.027 0.002 RESID 192 (R): CA 55.781 55.781 55.849 -0.068 RESID 192 (R): CB 30.357 30.357 31.938 -1.581 RESID 193 (I): N 120.996 120.996 115.909 5.087 RESID 193 (I): HA 4.508 4.508 4.931 -0.423 RESID 193 (I): CA 59.286 59.286 58.635 0.651 RESID 193 (I): CB 41.468 41.468 41.297 0.171 RESID 194 (Q): N 116.823 116.823 119.287 -2.464 RESID 194 (Q): HA 4.619 4.619 4.883 -0.264 RESID 194 (Q): CA 55.862 55.862 55.460 0.402 RESID 194 (Q): CB 30.379 30.379 30.510 -0.131 RESID 195 (A): N 121.893 121.893 121.236 0.657 RESID 195 (A): HA 4.649 4.649 4.820 -0.171 RESID 195 (A): CA 50.744 50.744 50.901 -0.157 RESID 195 (A): CB 21.711 21.711 21.113 0.598 RESID 196 (L): N 122.418 122.418 121.084 1.334 RESID 196 (L): HA 3.931 3.931 4.301 -0.370 RESID 196 (L): CA 58.151 58.151 57.381 0.770 RESID 196 (L): CB 40.945 40.945 41.932 -0.987 RESID 197 (A): N 117.953 117.953 122.265 -4.312 RESID 197 (A): HA 3.933 3.933 3.946 -0.013 RESID 197 (A): CA 53.997 53.997 55.141 -1.144 RESID 197 (A): CB 18.263 18.263 17.375 0.888 RESID 198 (D): N 115.994 115.994 117.649 -1.655 RESID 198 (D): HA 4.177 4.177 4.367 -0.190 RESID 198 (D): CA 55.874 55.874 56.282 -0.408 RESID 198 (D): CB 41.095 41.095 40.236 0.859 RESID 199 (I): N 120.350 120.350 119.249 1.101 RESID 199 (I): HA 3.184 3.184 3.581 -0.397 RESID 199 (I): CA 66.489 66.489 65.520 0.969 RESID 199 (I): CB 37.038 37.038 37.813 -0.775 RESID 200 (S): N 111.475 111.475 116.076 -4.601 RESID 200 (S): HA 2.845 2.845 3.303 -0.458 RESID 200 (S): CA 60.718 60.718 60.958 -0.240 RESID 200 (S): CB 60.653 60.653 61.493 -0.840 RESID 201 (R): N 119.614 119.614 120.963 -1.349 RESID 201 (R): HA 3.981 3.981 4.083 -0.102 RESID 201 (R): CA 57.621 57.621 58.367 -0.746 RESID 201 (R): CB 29.644 29.644 29.837 -0.193 RESID 202 (I): N 119.347 119.347 121.286 -1.939 RESID 202 (I): HA 3.388 3.388 3.497 -0.109 RESID 202 (I): CA 64.107 64.107 64.727 -0.620 RESID 202 (I): CB 37.519 37.519 37.561 -0.042 RESID 203 (F): N 115.479 115.479 113.824 1.655 RESID 203 (F): HA 4.260 4.260 4.338 -0.078 RESID 203 (F): CA 58.686 58.686 59.288 -0.602 RESID 203 (F): CB 40.070 40.070 37.953 2.117 RESID 204 (E): N 120.316 120.316 115.648 4.668 RESID 204 (E): HA 4.385 4.385 4.521 -0.136 RESID 204 (E): CA 56.706 56.706 56.068 0.638 RESID 204 (E): CB 30.363 30.363 30.921 -0.558 RESID 205 (T): N 114.855 114.855 113.717 1.138 RESID 205 (T): HA 4.308 4.308 4.362 -0.054 RESID 205 (T): CA 61.673 61.673 62.481 -0.808 RESID 205 (T): CB 69.606 69.606 69.473 0.133 N HA C CA CB H RESID 3 (K): 0.964 0.045 ----- -0.281 1.144 ----- RESID 4 (T): 4.642 -0.085 ----- 1.087 -0.594 ----- RESID 5 (A): -0.646 0.360 ----- -0.098 1.588 ----- RESID 6 (F): 2.681 0.133 ----- -3.825 -2.713 ----- RESID 7 (I): 4.221 -0.629 ----- -0.443 -2.759 ----- RESID 8 (W): 3.915 -0.820 ----- 1.508 -2.617 ----- RESID 9 (D): 0.652 -0.273 ----- 0.542 -1.477 ----- RESID 10 (L): ----- ----- ----- ----- 1.175 ----- RESID 11 (D): ----- -0.343 ----- 1.841 -0.960 ----- RESID 12 (G): 8.863 ----- ----- 1.138 ----- ----- RESID 13 (T): 1.218 -0.196 ----- 1.034 -1.624 ----- RESID 14 (L): -5.707 -0.247 ----- 0.492 2.194 ----- RESID 15 (L): 0.493 -0.226 ----- -0.389 -0.837 ----- RESID 16 (D): 1.795 0.126 ----- -0.925 -0.083 ----- RESID 17 (S): -2.880 0.556 ----- -2.761 0.940 ----- RESID 18 (Y): 2.271 -0.027 ----- 2.695 -0.584 ----- RESID 19 (E): -1.447 0.073 ----- -0.096 -1.035 ----- RESID 20 (A): 1.298 -0.345 ----- 0.516 -0.180 ----- RESID 21 (I): -0.443 -0.126 ----- -1.019 -0.032 ----- RESID 22 (L): 1.671 -0.148 ----- 0.131 -1.162 ----- RESID 23 (S): 0.482 -0.020 ----- 0.678 -0.047 ----- RESID 24 (G): -0.469 ----- ----- 0.178 ----- ----- RESID 25 (I): 3.145 -0.454 ----- -0.381 -1.082 ----- RESID 26 (E): 2.123 -0.623 ----- 0.369 0.273 ----- RESID 27 (E): -0.319 -0.129 ----- 0.024 0.231 ----- RESID 28 (T): 0.759 -0.403 ----- -0.107 -0.866 ----- RESID 29 (F): 0.905 -0.020 ----- -1.817 -3.227 ----- RESID 30 (A): 0.290 0.148 ----- 0.022 -0.652 ----- RESID 31 (Q): -0.736 -0.172 ----- 0.207 -1.150 ----- RESID 32 (F): -2.537 -0.173 ----- 0.820 0.628 ----- RESID 33 (S): -2.674 -0.195 ----- -0.788 -0.754 ----- RESID 34 (I): -1.612 -0.571 ----- 0.184 -1.008 ----- RESID 35 (P): ----- -0.361 ----- 0.910 -0.288 ----- RESID 36 (Y): 2.287 -0.026 ----- -0.351 0.964 ----- RESID 37 (D): 1.816 -0.359 ----- -1.360 -0.605 ----- RESID 38 (K): 1.085 -0.510 ----- 1.194 1.107 ----- RESID 39 (E): -3.368 0.090 ----- -1.659 -0.166 ----- RESID 40 (K): 1.681 0.010 ----- -0.922 0.208 ----- RESID 41 (V): 2.042 -0.057 ----- 0.203 -0.143 ----- RESID 42 (R): 0.686 -0.414 ----- 0.662 0.062 ----- RESID 43 (E): -3.751 -0.133 ----- -0.304 0.242 ----- RESID 44 (F): -1.617 -0.209 ----- 0.301 0.142 ----- RESID 45 (I): -2.069 -0.301 ----- 0.659 0.457 ----- RESID 46 (F): 2.330 -0.023 ----- -0.225 -0.548 ----- RESID 47 (K): 2.524 -0.336 ----- 1.734 -1.128 ----- RESID 48 (Y): 1.930 0.004 ----- -0.308 -4.369 ----- RESID 49 (S): -3.690 0.005 ----- 0.217 0.859 ----- RESID 50 (V): ----- -0.162 ----- -0.105 -0.832 ----- RESID 51 (Q): 0.553 -0.151 ----- -0.109 -0.856 ----- RESID 52 (D): -2.739 -0.104 ----- -0.153 0.211 ----- RESID 53 (L): 0.168 0.327 ----- -0.053 -0.691 ----- RESID 54 (L): -0.959 0.005 ----- -0.107 -1.199 ----- RESID 55 (V): -2.059 -0.139 ----- 0.250 1.150 ----- RESID 56 (R): 1.778 -0.073 ----- 0.457 0.452 ----- RESID 57 (V): -3.105 -0.114 ----- -0.009 -0.451 ----- RESID 58 (A): -0.770 -0.101 ----- 0.073 -0.255 ----- RESID 59 (E): 0.849 -0.011 ----- 0.375 -0.407 ----- RESID 60 (D): 1.009 -0.198 ----- 0.989 -0.519 ----- RESID 61 (R): -3.984 -0.049 ----- -0.963 -1.075 ----- RESID 62 (N): 2.402 -0.010 ----- 0.054 -1.002 ----- RESID 63 (L): 0.176 -0.130 ----- -0.719 0.634 ----- RESID 64 (D): 2.492 -0.262 ----- -0.456 -1.350 ----- RESID 65 (V): 5.440 -0.211 ----- -0.144 -0.749 ----- RESID 66 (E): 3.476 -0.102 ----- -0.393 -0.360 ----- RESID 67 (V): 0.487 -0.307 ----- 1.006 -0.403 ----- RESID 68 (L): -3.094 -0.083 ----- 0.051 0.969 ----- RESID 69 (N): -1.086 -0.152 ----- -0.204 0.014 ----- RESID 70 (Q): 3.458 -0.265 ----- 0.936 -1.298 ----- RESID 71 (V): -1.265 -0.091 ----- -0.301 -0.190 ----- RESID 72 (R): 2.786 -0.266 ----- 1.372 -0.100 ----- RESID 73 (A): 1.649 -0.560 ----- 1.756 -2.456 ----- RESID 74 (Q): -1.634 -0.272 ----- -0.365 -0.856 ----- RESID 75 (S): -3.083 -0.313 ----- -0.438 -0.514 ----- RESID 76 (L): 8.379 -0.220 ----- 0.487 -0.443 ----- RESID 77 (A): 1.154 0.035 ----- -0.888 -0.024 ----- RESID 78 (E): 0.254 -0.259 ----- 0.521 0.479 ----- RESID 79 (K): 1.340 -0.254 ----- 0.755 0.067 ----- RESID 80 (N): -2.060 -0.020 ----- -1.620 -0.519 ----- RESID 81 (A): 1.218 -0.229 ----- 0.113 -0.887 ----- RESID 82 (Q): 4.660 -0.164 ----- 0.925 -1.552 ----- RESID 83 (V): 3.440 -0.137 ----- 0.516 0.518 ----- RESID 84 (V): -6.406 0.418 ----- -2.405 2.371 ----- RESID 85 (L): -0.553 0.052 ----- -0.296 0.872 ----- RESID 86 (M): 2.538 0.132 ----- -1.184 -0.110 ----- RESID 87 (P): ----- -0.090 ----- 0.278 -0.231 ----- RESID 88 (G): 0.666 ----- ----- 0.152 ----- ----- RESID 89 (A): -1.353 -0.450 ----- 1.554 1.521 ----- RESID 90 (R): -2.618 -0.257 ----- 0.772 -0.563 ----- RESID 91 (E): -2.003 -0.085 ----- 0.967 -1.119 ----- RESID 92 (V): 2.874 0.293 ----- 0.205 -0.932 ----- RESID 93 (L): 1.281 0.237 ----- 0.139 0.681 ----- RESID 94 (A): -2.893 -0.329 ----- -0.244 0.201 ----- RESID 95 (W): -0.040 -0.137 ----- -0.039 -1.373 ----- RESID 96 (A): 4.526 -0.422 ----- 0.977 0.036 ----- RESID 97 (D): -1.588 -0.066 ----- 0.349 2.498 ----- RESID 98 (E): 0.001 -0.158 ----- -0.138 -0.722 ----- RESID 99 (S): -0.103 -0.130 ----- -0.385 -0.458 ----- RESID 100 (G): -0.180 ----- ----- 0.529 ----- ----- RESID 101 (I): -0.008 -0.527 ----- 0.136 1.770 ----- RESID 102 (Q): 2.975 -0.091 ----- 0.476 2.090 ----- RESID 103 (Q): -2.644 0.647 ----- 0.062 2.364 ----- RESID 104 (F): 2.083 -0.445 ----- -0.725 0.122 ----- RESID 105 (I): 3.876 -0.052 ----- -0.559 0.482 ----- RESID 106 (Y): -0.762 0.763 ----- -0.799 -3.802 ----- RESID 107 (T): 4.170 0.304 ----- -3.347 -0.026 ----- RESID 108 (H): ----- ----- ----- ----- -0.151 ----- RESID 109 (K): 5.793 -0.217 ----- 1.828 0.423 ----- RESID 110 (G): 0.822 ----- ----- 0.618 ----- ----- RESID 111 (N): -1.985 -0.121 ----- -0.197 -1.262 ----- RESID 112 (N): 1.766 0.006 ----- 0.414 -2.517 ----- RESID 113 (A): -1.715 -0.313 ----- 0.675 0.581 ----- RESID 114 (F): -3.274 -0.375 ----- 0.686 0.295 ----- RESID 115 (T): -3.458 -0.164 ----- -0.811 0.008 ----- RESID 116 (I): -1.067 0.138 ----- -1.030 1.629 ----- RESID 117 (L): -3.507 -0.291 ----- 0.157 1.009 ----- RESID 118 (K): -0.605 -0.001 ----- -0.540 -0.208 ----- RESID 119 (D): 3.273 -0.124 ----- 0.673 -1.126 ----- RESID 120 (L): -1.927 0.067 ----- -0.684 0.081 ----- RESID 121 (G): -0.108 ----- ----- 0.686 ----- ----- RESID 122 (V): -6.080 0.072 ----- -1.842 0.387 ----- RESID 123 (E): -0.164 -0.331 ----- -0.083 0.556 ----- RESID 124 (S): -2.674 -0.206 ----- 0.432 -0.308 ----- RESID 125 (Y): -1.562 -0.271 ----- 1.538 -0.578 ----- RESID 126 (F): -2.709 -0.491 ----- 0.102 -0.596 ----- RESID 127 (T): 4.552 -0.071 ----- 0.923 0.202 ----- RESID 128 (E): -1.416 -0.094 ----- 1.075 -1.540 ----- RESID 129 (I): 6.630 -0.493 ----- 1.018 -2.459 ----- RESID 130 (L): 5.367 0.090 ----- -0.174 -1.700 ----- RESID 131 (T): 3.683 0.588 ----- -0.884 0.096 ----- RESID 132 (S): -0.114 0.736 ----- -0.871 -0.284 ----- RESID 133 (Q): -0.173 0.418 ----- -2.892 0.773 ----- RESID 134 (S): 3.674 0.267 ----- 0.917 -0.103 ----- RESID 135 (G): -2.500 ----- ----- -0.432 ----- ----- RESID 136 (F): 0.310 0.383 ----- -1.263 1.298 ----- RESID 137 (V): 5.350 -0.306 ----- 0.719 -1.053 ----- RESID 138 (R): 3.009 -0.288 ----- 0.394 0.428 ----- RESID 140 (P): ----- -0.519 ----- 0.871 0.033 ----- RESID 141 (S): 2.783 -0.220 ----- 1.635 0.160 ----- RESID 142 (P): ----- 0.146 ----- -1.146 0.982 ----- RESID 143 (E): 3.691 -0.113 ----- 2.258 2.057 ----- RESID 144 (A): -0.727 -0.162 ----- 1.260 1.120 ----- RESID 145 (A): -6.215 -0.080 ----- 0.469 -0.777 ----- RESID 146 (T): -2.906 -0.193 ----- -0.878 -0.471 ----- RESID 147 (Y): -1.906 0.185 ----- -1.917 -0.598 ----- RESID 148 (L): 2.749 -0.078 ----- 0.757 0.854 ----- RESID 149 (L): -2.162 -0.249 ----- 0.292 0.364 ----- RESID 150 (D): -3.350 -0.087 ----- -0.919 0.695 ----- RESID 151 (K): 1.161 -0.410 ----- 0.652 0.411 ----- RESID 152 (Y): -5.832 -0.225 ----- 0.783 -2.814 ----- RESID 153 (Q): 1.272 0.034 ----- -0.648 0.026 ----- RESID 154 (L): -1.299 -0.275 ----- -0.737 -0.877 ----- RESID 155 (N): 1.218 -0.011 ----- -0.296 -0.272 ----- RESID 156 (S): 7.686 -0.294 ----- 1.073 -0.830 ----- RESID 157 (D): -0.191 -0.071 ----- 0.201 -0.583 ----- RESID 158 (N): 0.093 0.264 ----- -1.558 0.693 ----- RESID 159 (T): 1.205 0.161 ----- 1.212 -0.794 ----- RESID 160 (Y): -1.468 -0.547 ----- -1.332 -1.597 ----- RESID 161 (Y): 4.640 0.779 ----- 0.870 -2.651 ----- RESID 162 (I): 4.856 0.636 ----- 0.247 -0.273 ----- RESID 163 (G): -1.474 ----- ----- 1.931 ----- ----- RESID 164 (D): -2.971 0.046 ----- 0.303 -0.456 ----- RESID 165 (R): 2.417 0.480 ----- -0.500 3.338 ----- RESID 166 (T): 4.374 -0.359 ----- 1.067 -0.875 ----- RESID 167 (L): 0.664 -0.132 ----- 0.445 1.035 ----- RESID 168 (D): 1.547 -0.712 ----- 1.467 -0.789 ----- RESID 169 (V): 2.333 -0.487 ----- 3.544 -2.908 ----- RESID 170 (E): -3.657 -0.114 ----- -1.256 -0.337 ----- RESID 171 (F): 2.607 0.165 ----- -1.193 1.635 ----- RESID 172 (A): 1.439 0.353 ----- 0.479 0.889 ----- RESID 173 (Q): 0.621 -0.070 ----- -0.244 -0.824 ----- RESID 174 (N): 2.927 -0.258 ----- -0.373 -1.103 ----- RESID 175 (S): -0.703 -0.255 ----- -1.064 -0.386 ----- RESID 176 (G): 0.955 ----- ----- -0.093 ----- ----- RESID 177 (I): -2.893 0.031 ----- -0.104 -1.817 ----- RESID 178 (Q): -0.644 -0.550 ----- 0.471 0.338 ----- RESID 179 (S): -0.612 0.179 ----- -1.263 -2.115 ----- RESID 180 (I): 9.112 0.250 ----- 0.257 1.109 ----- RESID 181 (N): 3.284 0.444 ----- -0.850 3.125 ----- RESID 182 (F): 6.532 0.492 ----- -0.811 1.057 ----- RESID 183 (L): 9.984 -0.432 ----- 1.443 -1.801 ----- RESID 184 (E): -2.023 -0.404 ----- -1.095 0.237 ----- RESID 185 (S): -0.423 -0.188 ----- -1.037 -1.207 ----- RESID 186 (T): 1.533 -0.343 ----- 0.328 -0.283 ----- RESID 187 (Y): -0.414 -0.126 ----- -0.120 -4.045 ----- RESID 188 (E): 6.795 -0.044 ----- 0.251 -0.273 ----- RESID 189 (G): ----- ----- ----- 1.497 ----- ----- RESID 190 (N): -1.315 0.424 ----- 0.783 1.910 ----- RESID 191 (H): 2.362 -0.422 ----- -1.194 -4.516 ----- RESID 192 (R): 3.924 0.002 ----- -0.068 -1.581 ----- RESID 193 (I): 5.087 -0.423 ----- 0.651 0.171 ----- RESID 194 (Q): -2.464 -0.264 ----- 0.402 -0.131 ----- RESID 195 (A): 0.657 -0.171 ----- -0.157 0.598 ----- RESID 196 (L): 1.334 -0.370 ----- 0.770 -0.987 ----- RESID 197 (A): -4.312 -0.013 ----- -1.144 0.888 ----- RESID 198 (D): -1.655 -0.190 ----- -0.408 0.859 ----- RESID 199 (I): 1.101 -0.397 ----- 0.969 -0.775 ----- RESID 200 (S): -4.601 -0.458 ----- -0.240 -0.840 ----- RESID 201 (R): -1.349 -0.102 ----- -0.746 -0.193 ----- RESID 202 (I): -1.939 -0.109 ----- -0.620 -0.042 ----- RESID 203 (F): 1.655 -0.078 ----- -0.602 2.117 ----- RESID 204 (E): 4.668 -0.136 ----- 0.638 -0.558 ----- RESID 205 (T): 1.138 -0.054 ----- -0.808 0.133 ----- DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 194 Average Difference: -0.562 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 202 Average Difference: 0.103 +/- 0.290 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: 1.003 ppm Count: 201 Average Difference: -0.036 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 193 Average Difference: 0.263 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.901 -1.087 RESID 2 (Q): HA 4.247 4.247 4.329 -0.082 RESID 2 (Q): CA 55.830 55.830 55.973 -0.143 RESID 2 (Q): CB 29.136 29.136 29.868 -0.732 RESID 3 (K): N 122.403 122.403 121.029 1.374 RESID 3 (K): HA 4.184 4.184 4.061 0.123 RESID 3 (K): CA 56.803 56.803 57.704 -0.901 RESID 3 (K): CB 32.088 32.088 31.614 0.474 RESID 4 (T): N 122.564 122.564 119.483 3.081 RESID 4 (T): HA 5.060 5.060 5.100 -0.040 RESID 4 (T): CA 62.390 62.390 61.215 1.175 RESID 4 (T): CB 70.750 70.750 71.910 -1.160 RESID 5 (A): N 127.062 127.062 126.177 0.885 RESID 5 (A): HA 5.577 5.577 5.303 0.274 RESID 5 (A): CA 50.324 50.324 50.208 0.117 RESID 5 (A): CB 24.441 24.441 22.446 1.995 RESID 6 (F): N 121.363 121.363 119.754 1.609 RESID 6 (F): HA 5.576 5.576 5.625 -0.049 RESID 6 (F): CA 51.706 51.706 56.014 -4.308 RESID 6 (F): CB 41.224 41.224 44.337 -3.113 RESID 7 (I): N 123.065 123.065 119.333 3.732 RESID 7 (I): HA 4.560 4.560 5.129 -0.569 RESID 7 (I): CA 59.953 59.953 60.751 -0.798 RESID 7 (I): CB 39.488 39.488 41.897 -2.409 RESID 8 (W): N 127.163 127.163 124.839 2.324 RESID 8 (W): HA 4.349 4.349 5.254 -0.905 RESID 8 (W): CA 58.419 58.419 56.376 2.043 RESID 8 (W): CB 30.679 30.679 32.787 -2.108 RESID 9 (D): N 119.770 119.770 117.841 1.929 RESID 9 (D): HA 5.008 5.008 5.295 -0.287 RESID 9 (D): CA 52.650 52.650 52.017 0.634 RESID 9 (D): CB 42.458 42.458 44.700 -2.242 RESID 10 (L): CB 44.069 44.069 42.620 1.449 RESID 11 (D): HA 4.170 4.170 4.626 -0.456 RESID 11 (D): CA 57.210 57.210 54.001 3.209 RESID 11 (D): CB 40.580 40.580 41.988 -1.408 RESID 12 (G): N 113.460 113.460 107.214 6.246 RESID 12 (G): CA 45.817 45.817 45.373 0.444 RESID 13 (T): N 114.900 114.900 118.356 -3.456 RESID 13 (T): HA 4.280 4.280 4.197 0.083 RESID 13 (T): CA 64.702 64.702 65.935 -1.233 RESID 13 (T): CB 68.325 68.325 69.288 -0.963 RESID 14 (L): N 115.127 115.127 117.704 -2.577 RESID 14 (L): HA 4.319 4.319 4.616 -0.297 RESID 14 (L): CA 55.551 55.551 53.950 1.601 RESID 14 (L): CB 45.022 45.022 43.810 1.212 RESID 15 (L): N 114.497 114.497 117.202 -2.705 RESID 15 (L): HA 4.555 4.555 4.875 -0.320 RESID 15 (L): CA 52.747 52.747 53.544 -0.797 RESID 15 (L): CB 43.387 43.387 45.877 -2.490 RESID 16 (D): N 124.003 124.003 121.081 2.922 RESID 16 (D): HA 4.981 4.981 4.694 0.287 RESID 16 (D): CA 52.322 52.322 52.983 -0.661 RESID 16 (D): CB 39.475 39.475 40.256 -0.781 RESID 17 (S): N 114.347 114.347 115.245 -0.898 RESID 17 (S): HA 4.745 4.745 4.487 0.258 RESID 17 (S): CA 57.390 57.390 58.738 -1.348 RESID 17 (S): CB 63.756 63.756 62.607 1.149 RESID 18 (Y): N 122.052 122.052 122.970 -0.918 RESID 18 (Y): HA 4.213 4.213 4.085 0.128 RESID 18 (Y): CA 63.037 63.037 60.958 2.079 RESID 18 (Y): CB 36.913 36.913 37.563 -0.650 RESID 19 (E): N 118.110 118.110 118.863 -0.753 RESID 19 (E): HA 4.022 4.022 3.941 0.081 RESID 19 (E): CA 59.617 59.617 59.993 -0.376 RESID 19 (E): CB 28.225 28.225 29.218 -0.993 RESID 20 (A): N 123.891 123.891 122.446 1.445 RESID 20 (A): HA 3.855 3.855 4.071 -0.216 RESID 20 (A): CA 55.197 55.197 54.978 0.218 RESID 20 (A): CB 18.324 18.324 18.268 0.056 RESID 21 (I): N 119.273 119.273 118.672 0.601 RESID 21 (I): HA 3.585 3.585 3.588 -0.003 RESID 21 (I): CA 64.297 64.297 65.446 -1.149 RESID 21 (I): CB 38.337 38.337 38.031 0.306 RESID 22 (L): N 121.307 121.307 120.179 1.128 RESID 22 (L): HA 3.875 3.875 3.859 0.016 RESID 22 (L): CA 58.470 58.470 58.509 -0.039 RESID 22 (L): CB 39.871 39.871 41.446 -1.575 RESID 23 (S): N 116.237 116.237 113.359 2.878 RESID 23 (S): HA 4.085 4.085 4.137 -0.052 RESID 23 (S): CA 62.551 62.551 61.614 0.938 RESID 23 (S): CB 62.334 62.334 62.935 -0.601 RESID 24 (G): N 109.813 109.813 108.694 1.119 RESID 24 (G): CA 46.744 46.744 46.291 0.453 RESID 25 (I): N 125.721 125.721 123.268 2.453 RESID 25 (I): HA 3.208 3.208 3.705 -0.497 RESID 25 (I): CA 65.163 65.163 64.578 0.585 RESID 25 (I): CB 36.781 36.781 37.603 -0.823 RESID 26 (E): N 122.409 122.409 119.848 2.561 RESID 26 (E): HA 2.424 2.424 3.255 -0.831 RESID 26 (E): CA 59.967 59.967 59.788 0.179 RESID 26 (E): CB 28.857 28.857 28.677 0.180 RESID 27 (E): N 118.448 118.448 117.788 0.660 RESID 27 (E): HA 3.916 3.916 4.161 -0.245 RESID 27 (E): CA 59.390 59.390 58.750 0.640 RESID 27 (E): CB 29.837 29.837 29.654 0.183 RESID 28 (T): N 117.810 117.810 118.467 -0.657 RESID 28 (T): HA 3.778 3.778 4.273 -0.495 RESID 28 (T): CA 67.418 67.418 67.171 0.247 RESID 28 (T): CB 68.057 68.057 68.926 -0.869 RESID 29 (F): N 121.353 121.353 120.281 1.072 RESID 29 (F): HA 4.223 4.223 4.365 -0.142 RESID 29 (F): CA 59.329 59.329 59.424 -0.095 RESID 29 (F): CB 34.988 34.988 38.016 -3.028 RESID 30 (A): N 121.612 121.612 122.345 -0.733 RESID 30 (A): HA 4.190 4.190 4.072 0.118 RESID 30 (A): CA 55.066 55.066 55.072 -0.006 RESID 30 (A): CB 17.523 17.523 18.271 -0.748 RESID 31 (Q): N 117.110 117.110 117.326 -0.216 RESID 31 (Q): HA 3.850 3.850 4.004 -0.154 RESID 31 (Q): CA 58.169 58.169 57.998 0.171 RESID 31 (Q): CB 27.732 27.732 28.897 -1.165 RESID 32 (F): N 114.473 114.473 115.125 -0.652 RESID 32 (F): HA 4.551 4.551 4.526 0.025 RESID 32 (F): CA 57.540 57.540 58.087 -0.546 RESID 32 (F): CB 40.387 40.387 39.465 0.922 RESID 33 (S): N 113.652 113.652 115.149 -1.497 RESID 33 (S): HA 3.925 3.925 4.192 -0.267 RESID 33 (S): CA 58.846 58.846 58.806 0.040 RESID 33 (S): CB 61.052 61.052 61.875 -0.823 RESID 34 (I): N 122.257 122.257 121.888 0.369 RESID 34 (I): HA 3.970 3.970 4.551 -0.581 RESID 34 (I): CA 58.227 58.227 58.174 0.053 RESID 34 (I): CB 39.020 39.020 39.967 -0.946 RESID 35 (P): HA 4.158 4.158 4.535 -0.377 RESID 35 (P): CA 63.986 63.986 62.776 1.210 RESID 35 (P): CB 31.901 31.901 31.637 0.264 RESID 36 (Y): N 125.280 125.280 125.395 -0.115 RESID 36 (Y): HA 4.652 4.652 4.581 0.071 RESID 36 (Y): CA 57.238 57.238 58.899 -1.661 RESID 36 (Y): CB 41.453 41.453 39.803 1.651 RESID 37 (D): N 130.120 130.120 126.216 3.904 RESID 37 (D): HA 4.441 4.441 4.684 -0.243 RESID 37 (D): CA 51.992 51.992 52.231 -0.239 RESID 37 (D): CB 42.016 42.016 43.056 -1.040 RESID 38 (K): N 125.978 125.978 126.160 -0.182 RESID 38 (K): HA 3.144 3.144 4.039 -0.895 RESID 38 (K): CA 60.355 60.355 57.722 2.633 RESID 38 (K): CB 33.554 33.554 32.258 1.296 RESID 39 (E): N 114.411 114.411 118.617 -4.206 RESID 39 (E): HA 3.944 3.944 4.056 -0.112 RESID 39 (E): CA 58.622 58.622 59.352 -0.730 RESID 39 (E): CB 28.674 28.674 29.724 -1.050 RESID 40 (K): N 120.252 120.252 120.771 -0.519 RESID 40 (K): HA 4.037 4.037 4.057 -0.020 RESID 40 (K): CA 58.647 58.647 59.141 -0.494 RESID 40 (K): CB 32.272 32.272 31.759 0.513 RESID 41 (V): N 122.149 122.149 119.537 2.612 RESID 41 (V): HA 3.477 3.477 3.632 -0.155 RESID 41 (V): CA 67.209 67.209 66.753 0.456 RESID 41 (V): CB 30.955 30.955 30.979 -0.024 RESID 42 (R): N 120.182 120.182 120.008 0.174 RESID 42 (R): HA 3.528 3.528 3.909 -0.381 RESID 42 (R): CA 60.002 60.002 59.392 0.610 RESID 42 (R): CB 29.920 29.920 29.567 0.353 RESID 43 (E): N 115.453 115.453 118.710 -3.257 RESID 43 (E): HA 3.850 3.850 3.991 -0.141 RESID 43 (E): CA 59.047 59.047 59.309 -0.263 RESID 43 (E): CB 29.688 29.688 29.124 0.564 RESID 44 (F): N 119.694 119.694 120.093 -0.399 RESID 44 (F): HA 4.131 4.131 4.421 -0.290 RESID 44 (F): CA 62.113 62.113 61.856 0.257 RESID 44 (F): CB 39.815 39.815 39.530 0.285 RESID 45 (I): N 113.389 113.389 117.472 -4.083 RESID 45 (I): HA 3.892 3.892 4.160 -0.268 RESID 45 (I): CA 64.764 64.764 63.738 1.026 RESID 45 (I): CB 37.783 37.783 37.069 0.714 RESID 46 (F): N 119.349 119.349 118.815 0.534 RESID 46 (F): HA 4.249 4.249 4.401 -0.152 RESID 46 (F): CA 59.203 59.203 60.887 -1.684 RESID 46 (F): CB 38.529 38.529 38.632 -0.103 RESID 47 (K): N 119.458 119.458 116.763 2.695 RESID 47 (K): HA 3.793 3.793 4.059 -0.266 RESID 47 (K): CA 58.171 58.171 57.764 0.407 RESID 47 (K): CB 33.615 33.615 33.618 -0.003 RESID 48 (Y): N 119.211 119.211 116.145 3.066 RESID 48 (Y): HA 4.640 4.640 4.578 0.062 RESID 48 (Y): CA 56.263 56.263 56.083 0.180 RESID 48 (Y): CB 36.947 36.947 41.004 -4.057 RESID 49 (S): N 110.613 110.613 115.022 -4.409 RESID 49 (S): HA 4.790 4.790 4.649 0.141 RESID 49 (S): CA 57.955 57.955 56.556 1.399 RESID 49 (S): CB 65.271 65.271 64.183 1.088 RESID 50 (V): HA 3.689 3.689 3.738 -0.049 RESID 50 (V): CA 66.710 66.710 65.635 1.075 RESID 50 (V): CB 31.236 31.236 31.726 -0.489 RESID 51 (Q): N 120.020 120.020 120.327 -0.307 RESID 51 (Q): HA 3.907 3.907 3.972 -0.065 RESID 51 (Q): CA 59.509 59.509 59.790 -0.281 RESID 51 (Q): CB 27.360 27.360 28.227 -0.867 RESID 52 (D): N 116.384 116.384 119.177 -2.793 RESID 52 (D): HA 4.307 4.307 4.465 -0.158 RESID 52 (D): CA 57.493 57.493 57.517 -0.024 RESID 52 (D): CB 40.877 40.877 40.363 0.514 RESID 53 (L): N 121.833 121.833 121.677 0.156 RESID 53 (L): HA 3.636 3.636 3.224 0.412 RESID 53 (L): CA 57.677 57.677 58.417 -0.740 RESID 53 (L): CB 40.864 40.864 41.635 -0.771 RESID 54 (L): N 117.282 117.282 118.010 -0.728 RESID 54 (L): HA 3.877 3.877 3.906 -0.029 RESID 54 (L): CA 57.851 57.851 57.695 0.156 RESID 54 (L): CB 40.004 40.004 41.473 -1.469 RESID 55 (V): N 118.307 118.307 120.258 -1.951 RESID 55 (V): HA 3.436 3.436 3.574 -0.138 RESID 55 (V): CA 66.618 66.618 66.102 0.516 RESID 55 (V): CB 31.999 31.999 30.769 1.230 RESID 56 (R): N 119.881 119.881 118.494 1.387 RESID 56 (R): HA 3.982 3.982 3.983 -0.001 RESID 56 (R): CA 58.609 58.609 58.280 0.329 RESID 56 (R): CB 29.933 29.933 29.147 0.786 RESID 57 (V): N 115.815 115.815 117.357 -1.542 RESID 57 (V): HA 3.730 3.730 3.819 -0.089 RESID 57 (V): CA 64.976 64.976 64.083 0.893 RESID 57 (V): CB 31.216 31.216 31.895 -0.679 RESID 58 (A): N 122.132 122.132 122.320 -0.188 RESID 58 (A): HA 3.640 3.640 3.765 -0.125 RESID 58 (A): CA 55.345 55.345 55.173 0.172 RESID 58 (A): CB 17.556 17.556 17.896 -0.340 RESID 59 (E): N 117.496 117.496 115.307 2.189 RESID 59 (E): HA 4.004 4.004 4.052 -0.048 RESID 59 (E): CA 58.871 58.871 58.215 0.655 RESID 59 (E): CB 29.244 29.244 29.630 -0.386 RESID 60 (D): N 118.807 118.807 118.052 0.755 RESID 60 (D): HA 4.298 4.298 4.501 -0.203 RESID 60 (D): CA 56.881 56.881 55.456 1.425 RESID 60 (D): CB 41.121 41.121 41.539 -0.418 RESID 61 (R): N 114.261 114.261 118.428 -4.167 RESID 61 (R): HA 4.312 4.312 4.619 -0.307 RESID 61 (R): CA 54.130 54.130 53.930 0.200 RESID 61 (R): CB 29.993 29.993 31.483 -1.490 RESID 62 (N): N 117.542 117.542 117.460 0.082 RESID 62 (N): HA 4.329 4.329 4.750 -0.421 RESID 62 (N): CA 54.228 54.228 53.492 0.736 RESID 62 (N): CB 36.795 36.795 38.540 -1.745 RESID 63 (L): N 117.915 117.915 120.090 -2.175 RESID 63 (L): HA 4.536 4.536 4.608 -0.072 RESID 63 (L): CA 52.588 52.588 53.748 -1.160 RESID 63 (L): CB 45.196 45.196 43.469 1.727 RESID 64 (D): N 120.276 120.276 118.954 1.322 RESID 64 (D): HA 4.585 4.585 4.734 -0.149 RESID 64 (D): CA 52.711 52.711 52.757 -0.046 RESID 64 (D): CB 41.699 41.699 43.347 -1.648 RESID 65 (V): N 128.221 128.221 126.970 1.251 RESID 65 (V): HA 3.408 3.408 3.674 -0.266 RESID 65 (V): CA 65.238 65.238 65.441 -0.203 RESID 65 (V): CB 31.564 31.564 32.251 -0.687 RESID 66 (E): N 120.317 120.317 118.113 2.204 RESID 66 (E): HA 4.119 4.119 3.983 0.136 RESID 66 (E): CA 58.740 58.740 59.085 -0.345 RESID 66 (E): CB 28.611 28.611 29.025 -0.414 RESID 67 (V): N 120.128 120.128 120.331 -0.203 RESID 67 (V): HA 3.704 3.704 3.841 -0.137 RESID 67 (V): CA 65.671 65.671 65.483 0.188 RESID 67 (V): CB 31.416 31.416 31.135 0.281 RESID 68 (L): N 118.223 118.223 119.877 -1.654 RESID 68 (L): HA 3.720 3.720 3.815 -0.095 RESID 68 (L): CA 58.337 58.337 57.377 0.960 RESID 68 (L): CB 41.701 41.701 39.739 1.962 RESID 69 (N): N 115.822 115.822 116.522 -0.700 RESID 69 (N): HA 4.258 4.258 4.432 -0.174 RESID 69 (N): CA 55.971 55.971 56.209 -0.238 RESID 69 (N): CB 38.425 38.425 38.135 0.290 RESID 70 (Q): N 121.411 121.411 120.071 1.340 RESID 70 (Q): HA 4.012 4.012 3.991 0.021 RESID 70 (Q): CA 58.849 58.849 58.996 -0.147 RESID 70 (Q): CB 28.149 28.149 28.801 -0.652 RESID 71 (V): N 120.434 120.434 120.263 0.171 RESID 71 (V): HA 3.613 3.613 3.708 -0.095 RESID 71 (V): CA 66.367 66.367 66.828 -0.461 RESID 71 (V): CB 31.585 31.585 31.650 -0.065 RESID 72 (R): N 122.174 122.174 119.098 3.076 RESID 72 (R): HA 3.834 3.834 4.024 -0.190 RESID 72 (R): CA 59.718 59.718 58.875 0.843 RESID 72 (R): CB 30.068 30.068 30.246 -0.178 RESID 73 (A): N 120.614 120.614 119.096 1.518 RESID 73 (A): HA 3.953 3.953 4.321 -0.368 RESID 73 (A): CA 54.381 54.381 53.900 0.481 RESID 73 (A): CB 18.135 18.135 19.532 -1.397 RESID 74 (Q): N 114.424 114.424 117.043 -2.619 RESID 74 (Q): HA 4.275 4.275 4.184 0.091 RESID 74 (Q): CA 54.842 54.842 55.963 -1.121 RESID 74 (Q): CB 28.863 28.863 28.723 0.140 RESID 75 (S): N 113.737 113.737 115.635 -1.898 RESID 75 (S): HA 4.222 4.222 4.179 0.043 RESID 75 (S): CA 58.931 58.931 59.937 -1.006 RESID 75 (S): CB 63.641 63.641 63.837 -0.195 RESID 76 (L): N 132.236 132.236 124.116 8.120 RESID 76 (L): HA 4.049 4.049 4.250 -0.201 RESID 76 (L): CA 56.992 56.992 57.161 -0.169 RESID 76 (L): CB 41.652 41.652 41.977 -0.325 RESID 77 (A): N 122.734 122.734 121.324 1.410 RESID 77 (A): HA 3.905 3.905 4.361 -0.456 RESID 77 (A): CA 54.677 54.677 54.153 0.524 RESID 77 (A): CB 18.300 18.300 18.561 -0.261 RESID 78 (E): N 116.091 116.091 115.454 0.637 RESID 78 (E): HA 3.849 3.849 4.127 -0.278 RESID 78 (E): CA 58.714 58.714 58.347 0.367 RESID 78 (E): CB 29.120 29.120 29.368 -0.248 RESID 79 (K): N 119.239 119.239 116.697 2.542 RESID 79 (K): HA 3.940 3.940 4.424 -0.484 RESID 79 (K): CA 58.657 58.657 56.878 1.779 RESID 79 (K): CB 32.541 32.541 33.673 -1.132 RESID 80 (N): N 114.534 114.534 118.573 -4.039 RESID 80 (N): HA 4.577 4.577 4.814 -0.237 RESID 80 (N): CA 52.937 52.937 52.566 0.371 RESID 80 (N): CB 38.585 38.585 37.624 0.961 RESID 81 (A): N 123.795 123.795 121.753 2.042 RESID 81 (A): HA 4.126 4.126 4.492 -0.366 RESID 81 (A): CA 52.384 52.384 51.791 0.593 RESID 81 (A): CB 19.065 19.065 20.129 -1.064 RESID 82 (Q): N 120.773 120.773 118.819 1.954 RESID 82 (Q): HA 4.246 4.246 4.706 -0.460 RESID 82 (Q): CA 55.792 55.792 55.309 0.483 RESID 82 (Q): CB 28.931 28.931 30.944 -2.013 RESID 83 (V): N 124.751 124.751 119.660 5.091 RESID 83 (V): HA 4.179 4.179 4.472 -0.293 RESID 83 (V): CA 61.998 61.998 61.308 0.690 RESID 83 (V): CB 33.163 33.163 34.840 -1.677 RESID 84 (V): N 117.432 117.432 117.498 -0.066 RESID 84 (V): HA 4.637 4.637 4.508 0.129 RESID 84 (V): CA 58.712 58.712 60.042 -1.330 RESID 84 (V): CB 35.158 35.158 34.294 0.865 RESID 85 (L): N 119.969 119.969 124.018 -4.049 RESID 85 (L): HA 4.584 4.584 4.345 0.239 RESID 85 (L): CA 54.538 54.538 54.973 -0.435 RESID 85 (L): CB 42.554 42.554 41.662 0.892 RESID 86 (M): N 120.935 120.935 116.017 4.918 RESID 86 (M): HA 4.493 4.493 4.274 0.219 RESID 86 (M): CA 53.201 53.201 54.774 -1.573 RESID 86 (M): CB 31.619 31.619 32.027 -0.408 RESID 87 (P): HA 4.343 4.343 4.303 0.040 RESID 87 (P): CA 64.058 64.058 64.010 0.048 RESID 87 (P): CB 31.414 31.414 31.839 -0.425 RESID 88 (G): N 113.384 113.384 112.327 1.057 RESID 88 (G): CA 45.567 45.567 45.327 0.240 RESID 89 (A): N 123.112 123.112 124.417 -1.305 RESID 89 (A): HA 3.863 3.863 4.352 -0.489 RESID 89 (A): CA 55.435 55.435 53.976 1.459 RESID 89 (A): CB 20.206 20.206 18.588 1.618 RESID 90 (R): N 116.517 116.517 118.831 -2.314 RESID 90 (R): HA 3.524 3.524 3.831 -0.307 RESID 90 (R): CA 60.278 60.278 59.563 0.715 RESID 90 (R): CB 29.361 29.361 29.959 -0.598 RESID 91 (E): N 117.674 117.674 119.658 -1.984 RESID 91 (E): HA 3.904 3.904 3.998 -0.094 RESID 91 (E): CA 60.710 60.710 59.528 1.182 RESID 91 (E): CB 28.357 28.357 29.639 -1.282 RESID 92 (V): N 121.435 121.435 120.281 1.154 RESID 92 (V): HA 4.231 4.231 3.892 0.339 RESID 92 (V): CA 65.955 65.955 66.904 -0.949 RESID 92 (V): CB 31.110 31.110 31.658 -0.548 RESID 93 (L): N 122.574 122.574 120.172 2.402 RESID 93 (L): HA 3.958 3.958 3.622 0.336 RESID 93 (L): CA 58.084 58.084 57.954 0.130 RESID 93 (L): CB 40.955 40.955 39.659 1.296 RESID 94 (A): N 118.710 118.710 121.216 -2.506 RESID 94 (A): HA 3.922 3.922 4.168 -0.246 RESID 94 (A): CA 54.930 54.930 55.033 -0.103 RESID 94 (A): CB 18.285 18.285 18.255 0.030 RESID 95 (W): N 121.304 121.304 121.480 -0.176 RESID 95 (W): HA 4.073 4.073 4.129 -0.056 RESID 95 (W): CA 61.147 61.147 61.942 -0.795 RESID 95 (W): CB 27.769 27.769 29.159 -1.390 RESID 96 (A): N 125.853 125.853 119.848 6.005 RESID 96 (A): HA 2.621 2.621 2.787 -0.166 RESID 96 (A): CA 54.953 54.953 54.660 0.293 RESID 96 (A): CB 17.740 17.740 17.562 0.178 RESID 97 (D): N 118.094 118.094 119.031 -0.937 RESID 97 (D): HA 4.162 4.162 4.218 -0.056 RESID 97 (D): CA 57.550 57.550 57.222 0.328 RESID 97 (D): CB 43.189 43.189 41.074 2.115 RESID 98 (E): N 120.130 120.130 119.305 0.825 RESID 98 (E): HA 3.828 3.828 3.972 -0.144 RESID 98 (E): CA 58.620 58.620 58.801 -0.181 RESID 98 (E): CB 29.005 29.005 29.701 -0.696 RESID 99 (S): N 112.957 112.957 111.026 1.931 RESID 99 (S): HA 4.021 4.021 4.075 -0.054 RESID 99 (S): CA 58.908 58.908 59.449 -0.541 RESID 99 (S): CB 62.867 62.867 62.759 0.108 RESID 100 (G): N 108.185 108.185 108.801 -0.616 RESID 100 (G): CA 45.374 45.374 45.684 -0.311 RESID 101 (I): N 123.259 123.259 121.435 1.824 RESID 101 (I): HA 3.415 3.415 3.863 -0.448 RESID 101 (I): CA 61.293 61.293 61.529 -0.236 RESID 101 (I): CB 37.746 37.746 36.705 1.041 RESID 102 (Q): N 128.828 128.828 128.105 0.723 RESID 102 (Q): HA 3.988 3.988 4.036 -0.048 RESID 102 (Q): CA 56.172 56.172 55.417 0.755 RESID 102 (Q): CB 30.265 30.265 27.348 2.917 RESID 103 (Q): N 121.585 121.585 122.859 -1.274 RESID 103 (Q): HA 5.871 5.871 4.872 0.999 RESID 103 (Q): CA 55.881 55.881 56.047 -0.166 RESID 103 (Q): CB 33.253 33.253 30.490 2.763 RESID 104 (F): N 120.327 120.327 117.758 2.569 RESID 104 (F): HA 5.377 5.377 5.889 -0.512 RESID 104 (F): CA 55.957 55.957 56.505 -0.548 RESID 104 (F): CB 44.324 44.324 44.330 -0.006 RESID 105 (I): N 120.427 120.427 117.710 2.717 RESID 105 (I): HA 5.277 5.277 5.066 0.211 RESID 105 (I): CA 59.076 59.076 60.360 -1.284 RESID 105 (I): CB 43.036 43.036 41.831 1.204 RESID 106 (Y): N 123.027 123.027 127.406 -4.379 RESID 106 (Y): HA 5.706 5.706 5.218 0.488 RESID 106 (Y): CA 56.801 56.801 56.937 -0.136 RESID 106 (Y): CB 38.800 38.800 42.569 -3.769 RESID 107 (T): N 124.164 124.164 117.718 6.446 RESID 107 (T): HA 4.737 4.737 4.465 0.272 RESID 107 (T): CA 57.450 57.450 60.457 -3.007 RESID 107 (T): CB 70.580 70.580 70.346 0.234 RESID 108 (H): CB 29.242 29.242 30.276 -1.034 RESID 109 (K): N 125.156 125.156 120.363 4.793 RESID 109 (K): HA 4.124 4.124 4.092 0.032 RESID 109 (K): CA 57.887 57.887 56.735 1.152 RESID 109 (K): CB 33.884 33.884 33.550 0.334 RESID 110 (G): N 107.585 107.585 109.963 -2.378 RESID 110 (G): CA 44.252 44.252 43.581 0.671 RESID 111 (N): N 116.521 116.521 118.701 -2.180 RESID 111 (N): HA 4.577 4.577 4.652 -0.075 RESID 111 (N): CA 55.173 55.173 55.122 0.051 RESID 111 (N): CB 37.272 37.272 37.790 -0.518 RESID 112 (N): N 119.869 119.869 118.441 1.428 RESID 112 (N): HA 4.578 4.578 4.544 0.034 RESID 112 (N): CA 55.348 55.348 55.131 0.217 RESID 112 (N): CB 35.821 35.821 38.151 -2.330 RESID 113 (A): N 120.951 120.951 123.321 -2.370 RESID 113 (A): HA 3.547 3.547 3.888 -0.341 RESID 113 (A): CA 55.663 55.663 55.141 0.522 RESID 113 (A): CB 18.456 18.456 17.945 0.511 RESID 114 (F): N 112.128 112.128 116.304 -4.176 RESID 114 (F): HA 3.822 3.822 4.208 -0.386 RESID 114 (F): CA 62.380 62.380 61.802 0.578 RESID 114 (F): CB 38.583 38.583 38.566 0.017 RESID 115 (T): N 114.082 114.082 116.076 -1.994 RESID 115 (T): HA 3.789 3.789 4.087 -0.298 RESID 115 (T): CA 65.689 65.689 67.099 -1.410 RESID 115 (T): CB 68.577 68.577 68.341 0.236 RESID 116 (I): N 121.065 121.065 122.213 -1.148 RESID 116 (I): HA 3.758 3.758 3.673 0.085 RESID 116 (I): CA 64.654 64.654 65.700 -1.046 RESID 116 (I): CB 38.977 38.977 37.677 1.300 RESID 117 (L): N 116.126 116.126 119.888 -3.762 RESID 117 (L): HA 3.735 3.735 3.985 -0.250 RESID 117 (L): CA 57.642 57.642 57.641 0.001 RESID 117 (L): CB 41.196 41.196 40.155 1.041 RESID 118 (K): N 119.753 119.753 119.731 0.022 RESID 118 (K): HA 4.260 4.260 3.896 0.364 RESID 118 (K): CA 59.008 59.008 60.340 -1.332 RESID 118 (K): CB 32.072 32.072 32.144 -0.072 RESID 119 (D): N 123.294 123.294 119.480 3.814 RESID 119 (D): HA 4.318 4.318 4.441 -0.123 RESID 119 (D): CA 57.456 57.456 56.981 0.475 RESID 119 (D): CB 39.937 39.937 40.965 -1.028 RESID 120 (L): N 116.265 116.265 117.068 -0.803 RESID 120 (L): HA 4.339 4.339 4.103 0.236 RESID 120 (L): CA 54.787 54.787 56.231 -1.444 RESID 120 (L): CB 42.807 42.807 42.894 -0.087 RESID 121 (G): N 107.679 107.679 105.068 2.611 RESID 121 (G): CA 46.536 46.536 44.953 1.583 RESID 122 (V): N 106.458 106.458 119.042 -12.584 RESID 122 (V): HA 4.736 4.736 4.525 0.211 RESID 122 (V): CA 59.678 59.678 61.941 -2.263 RESID 122 (V): CB 33.131 33.131 32.599 0.533 RESID 123 (E): N 123.570 123.570 122.201 1.369 RESID 123 (E): HA 3.903 3.903 4.219 -0.316 RESID 123 (E): CA 59.787 59.787 60.050 -0.264 RESID 123 (E): CB 28.359 28.359 29.307 -0.948 RESID 124 (S): N 111.925 111.925 114.996 -3.071 RESID 124 (S): HA 4.054 4.054 4.218 -0.164 RESID 124 (S): CA 59.945 59.945 60.938 -0.993 RESID 124 (S): CB 62.342 62.342 62.519 -0.177 RESID 125 (Y): N 116.799 116.799 118.847 -2.048 RESID 125 (Y): HA 3.901 3.901 4.017 -0.116 RESID 125 (Y): CA 59.927 59.927 59.768 0.159 RESID 125 (Y): CB 37.344 37.344 38.010 -0.666 RESID 126 (F): N 114.900 114.900 117.466 -2.566 RESID 126 (F): HA 4.437 4.437 4.667 -0.230 RESID 126 (F): CA 56.868 56.868 57.069 -0.202 RESID 126 (F): CB 40.104 40.104 37.846 2.258 RESID 127 (T): N 123.007 123.007 119.339 3.668 RESID 127 (T): HA 3.890 3.890 3.990 -0.100 RESID 127 (T): CA 66.202 66.202 65.874 0.329 RESID 127 (T): CB 69.043 69.043 69.166 -0.123 RESID 128 (E): N 116.250 116.250 118.112 -1.862 RESID 128 (E): HA 4.632 4.632 4.808 -0.176 RESID 128 (E): CA 57.061 57.061 55.874 1.187 RESID 128 (E): CB 32.666 32.666 33.778 -1.112 RESID 129 (I): N 127.170 127.170 121.188 5.982 RESID 129 (I): HA 4.182 4.182 5.027 -0.845 RESID 129 (I): CA 61.410 61.410 60.104 1.306 RESID 129 (I): CB 39.038 39.038 41.502 -2.464 RESID 130 (L): N 128.197 128.197 124.082 4.115 RESID 130 (L): HA 5.085 5.085 5.163 -0.078 RESID 130 (L): CA 53.385 53.385 53.808 -0.423 RESID 130 (L): CB 44.029 44.029 46.438 -2.409 RESID 131 (T): N 113.134 113.134 111.432 1.702 RESID 131 (T): HA 5.450 5.450 4.930 0.520 RESID 131 (T): CA 59.538 59.538 60.370 -0.832 RESID 131 (T): CB 71.719 71.719 71.531 0.188 RESID 132 (S): N 117.025 117.025 115.195 1.830 RESID 132 (S): HA 4.563 4.563 4.183 0.380 RESID 132 (S): CA 60.584 60.584 61.002 -0.418 RESID 132 (S): CB 62.613 62.613 62.638 -0.025 RESID 133 (Q): N 119.901 119.901 120.366 -0.465 RESID 133 (Q): HA 4.420 4.420 4.186 0.234 RESID 133 (Q): CA 55.509 55.509 57.555 -2.046 RESID 133 (Q): CB 29.113 29.113 28.319 0.794 RESID 134 (S): N 115.961 115.961 114.007 1.954 RESID 134 (S): HA 4.290 4.290 4.169 0.121 RESID 134 (S): CA 60.999 60.999 59.688 1.310 RESID 134 (S): CB 63.306 63.306 63.495 -0.189 RESID 135 (G): N 106.469 106.469 109.128 -2.659 RESID 135 (G): CA 45.304 45.304 45.678 -0.374 RESID 136 (F): N 119.126 119.126 119.485 -0.359 RESID 136 (F): HA 4.720 4.720 4.340 0.380 RESID 136 (F): CA 56.865 56.865 57.549 -0.684 RESID 136 (F): CB 40.494 40.494 39.267 1.227 RESID 137 (V): N 123.508 123.508 115.785 7.723 RESID 137 (V): HA 3.781 3.781 4.025 -0.244 RESID 137 (V): CA 63.511 63.511 62.752 0.759 RESID 137 (V): CB 31.403 31.403 32.500 -1.097 RESID 138 (R): N 125.266 125.266 124.968 0.298 RESID 138 (R): HA 4.088 4.088 4.076 0.012 RESID 138 (R): CA 56.883 56.883 59.059 -2.176 RESID 138 (R): CB 31.299 31.299 30.550 0.749 RESID 140 (P): HA 4.171 4.171 4.468 -0.297 RESID 140 (P): CA 63.902 63.902 63.247 0.655 RESID 140 (P): CB 32.508 32.508 32.310 0.198 RESID 141 (S): N 122.628 122.628 117.620 5.008 RESID 141 (S): HA 4.647 4.647 4.766 -0.119 RESID 141 (S): CA 57.046 57.046 55.650 1.396 RESID 141 (S): CB 63.590 63.590 63.351 0.239 RESID 142 (P): HA 4.530 4.530 4.469 0.061 RESID 142 (P): CA 63.582 63.582 64.624 -1.042 RESID 142 (P): CB 33.353 33.353 32.069 1.284 RESID 143 (E): N 122.858 122.858 119.092 3.766 RESID 143 (E): HA 3.756 3.756 3.875 -0.119 RESID 143 (E): CA 61.767 61.767 59.514 2.253 RESID 143 (E): CB 30.363 30.363 28.602 1.761 RESID 144 (A): N 119.464 119.464 120.019 -0.555 RESID 144 (A): HA 2.565 2.565 3.014 -0.449 RESID 144 (A): CA 54.814 54.814 53.930 0.884 RESID 144 (A): CB 18.091 18.091 17.111 0.980 RESID 145 (A): N 115.442 115.442 122.251 -6.809 RESID 145 (A): HA 3.714 3.714 3.883 -0.169 RESID 145 (A): CA 55.010 55.010 54.822 0.188 RESID 145 (A): CB 17.786 17.786 18.385 -0.599 RESID 146 (T): N 114.397 114.397 116.753 -2.356 RESID 146 (T): HA 3.557 3.557 3.804 -0.247 RESID 146 (T): CA 66.495 66.495 67.412 -0.917 RESID 146 (T): CB 68.300 68.300 68.779 -0.479 RESID 147 (Y): N 119.928 119.928 122.478 -2.550 RESID 147 (Y): HA 4.234 4.234 4.144 0.090 RESID 147 (Y): CA 60.170 60.170 61.793 -1.623 RESID 147 (Y): CB 37.540 37.540 38.340 -0.800 RESID 148 (L): N 120.501 120.501 117.830 2.671 RESID 148 (L): HA 3.527 3.527 3.638 -0.111 RESID 148 (L): CA 57.700 57.700 56.723 0.977 RESID 148 (L): CB 42.129 42.129 41.306 0.823 RESID 149 (L): N 117.961 117.961 120.572 -2.611 RESID 149 (L): HA 3.523 3.523 3.879 -0.356 RESID 149 (L): CA 58.605 58.605 57.524 1.081 RESID 149 (L): CB 41.636 41.636 40.723 0.913 RESID 150 (D): N 115.806 115.806 118.550 -2.744 RESID 150 (D): HA 4.273 4.273 4.368 -0.095 RESID 150 (D): CA 56.308 56.308 56.758 -0.450 RESID 150 (D): CB 41.280 41.280 40.651 0.629 RESID 151 (K): N 120.627 120.627 118.267 2.360 RESID 151 (K): HA 3.548 3.548 3.930 -0.382 RESID 151 (K): CA 59.473 59.473 58.682 0.791 RESID 151 (K): CB 32.847 32.847 32.722 0.124 RESID 152 (Y): N 111.882 111.882 116.062 -4.180 RESID 152 (Y): HA 4.338 4.338 4.533 -0.195 RESID 152 (Y): CA 58.205 58.205 57.808 0.397 RESID 152 (Y): CB 37.017 37.017 40.381 -3.364 RESID 153 (Q): N 117.831 117.831 117.013 0.818 RESID 153 (Q): HA 3.935 3.935 4.002 -0.067 RESID 153 (Q): CA 56.255 56.255 56.822 -0.567 RESID 153 (Q): CB 25.780 25.780 25.892 -0.112 RESID 154 (L): N 117.373 117.373 118.941 -1.568 RESID 154 (L): HA 4.148 4.148 4.507 -0.359 RESID 154 (L): CA 53.615 53.615 53.670 -0.055 RESID 154 (L): CB 41.724 41.724 42.984 -1.260 RESID 155 (N): N 118.564 118.564 117.968 0.596 RESID 155 (N): HA 4.881 4.881 4.906 -0.025 RESID 155 (N): CA 51.682 51.682 52.371 -0.689 RESID 155 (N): CB 40.198 40.198 39.938 0.260 RESID 156 (S): N 127.297 127.297 120.857 6.440 RESID 156 (S): HA 3.732 3.732 4.133 -0.401 RESID 156 (S): CA 62.952 62.952 61.766 1.186 RESID 156 (S): CB 62.077 62.077 63.224 -1.147 RESID 157 (D): N 117.391 117.391 118.353 -0.962 RESID 157 (D): HA 4.421 4.421 4.531 -0.110 RESID 157 (D): CA 55.867 55.867 54.445 1.422 RESID 157 (D): CB 40.399 40.399 40.526 -0.127 RESID 158 (N): N 114.852 114.852 115.948 -1.096 RESID 158 (N): HA 5.069 5.069 5.032 0.037 RESID 158 (N): CA 51.617 51.617 52.760 -1.143 RESID 158 (N): CB 40.756 40.756 40.747 0.009 RESID 159 (T): N 117.228 117.228 115.482 1.746 RESID 159 (T): HA 5.324 5.324 5.356 -0.032 RESID 159 (T): CA 62.577 62.577 60.789 1.788 RESID 159 (T): CB 69.772 69.772 70.906 -1.134 RESID 160 (Y): N 124.030 124.030 122.397 1.633 RESID 160 (Y): HA 4.612 4.612 4.782 -0.170 RESID 160 (Y): CA 55.231 55.231 57.048 -1.817 RESID 160 (Y): CB 40.746 40.746 41.576 -0.830 RESID 161 (Y): N 124.249 124.249 123.476 0.773 RESID 161 (Y): HA 5.806 5.806 5.058 0.748 RESID 161 (Y): CA 56.462 56.462 55.901 0.561 RESID 161 (Y): CB 40.141 40.141 41.200 -1.059 RESID 162 (I): N 131.645 131.645 123.067 8.578 RESID 162 (I): HA 4.972 4.972 4.317 0.655 RESID 162 (I): CA 60.034 60.034 59.896 0.138 RESID 162 (I): CB 37.221 37.221 39.566 -2.345 RESID 163 (G): N 109.681 109.681 113.633 -3.952 RESID 163 (G): CA 45.523 45.523 45.112 0.411 RESID 164 (D): N 113.822 113.822 121.078 -7.256 RESID 164 (D): HA 5.064 5.064 5.057 0.007 RESID 164 (D): CA 53.345 53.345 53.744 -0.399 RESID 164 (D): CB 41.876 41.876 40.662 1.214 RESID 165 (R): N 119.576 119.576 117.910 1.666 RESID 165 (R): HA 5.091 5.091 4.738 0.353 RESID 165 (R): CA 54.305 54.305 55.052 -0.747 RESID 165 (R): CB 34.387 34.387 33.138 1.249 RESID 166 (T): N 120.316 120.316 114.733 5.583 RESID 166 (T): HA 3.715 3.715 4.157 -0.442 RESID 166 (T): CA 66.995 66.995 65.281 1.714 RESID 166 (T): CB 67.943 67.943 68.777 -0.834 RESID 167 (L): N 120.408 120.408 122.584 -2.176 RESID 167 (L): HA 4.106 4.106 4.119 -0.013 RESID 167 (L): CA 57.541 57.541 57.705 -0.164 RESID 167 (L): CB 42.120 42.120 41.228 0.892 RESID 168 (D): N 118.800 118.800 119.395 -0.595 RESID 168 (D): HA 4.431 4.431 4.708 -0.277 RESID 168 (D): CA 57.240 57.240 57.766 -0.526 RESID 168 (D): CB 40.862 40.862 40.071 0.791 RESID 169 (V): N 119.820 119.820 115.119 4.701 RESID 169 (V): HA 3.620 3.620 3.623 -0.003 RESID 169 (V): CA 65.980 65.980 65.387 0.593 RESID 169 (V): CB 31.171 31.171 31.434 -0.263 RESID 170 (E): N 118.557 118.557 120.810 -2.253 RESID 170 (E): HA 3.749 3.749 3.940 -0.191 RESID 170 (E): CA 59.353 59.353 59.362 -0.009 RESID 170 (E): CB 29.208 29.208 29.657 -0.449 RESID 171 (F): N 119.706 119.706 117.516 2.190 RESID 171 (F): HA 4.400 4.400 4.494 -0.094 RESID 171 (F): CA 59.306 59.306 59.440 -0.134 RESID 171 (F): CB 39.393 39.393 38.870 0.523 RESID 172 (A): N 123.752 123.752 122.808 0.944 RESID 172 (A): HA 3.343 3.343 3.280 0.063 RESID 172 (A): CA 54.638 54.638 54.944 -0.306 RESID 172 (A): CB 18.505 18.505 17.681 0.824 RESID 173 (Q): N 118.543 118.543 117.570 0.973 RESID 173 (Q): HA 3.263 3.263 3.459 -0.196 RESID 173 (Q): CA 58.850 58.850 58.390 0.460 RESID 173 (Q): CB 27.690 27.690 28.246 -0.556 RESID 174 (N): N 118.639 118.639 116.298 2.341 RESID 174 (N): HA 4.259 4.259 4.495 -0.236 RESID 174 (N): CA 54.632 54.632 55.160 -0.527 RESID 174 (N): CB 37.060 37.060 38.584 -1.524 RESID 175 (S): N 113.373 113.373 114.183 -0.810 RESID 175 (S): HA 4.065 4.065 4.351 -0.286 RESID 175 (S): CA 58.692 58.692 61.125 -2.433 RESID 175 (S): CB 63.575 63.575 64.449 -0.874 RESID 176 (G): N 109.599 109.599 109.827 -0.228 RESID 176 (G): CA 45.692 45.692 45.282 0.410 RESID 177 (I): N 110.604 110.604 112.816 -2.212 RESID 177 (I): HA 5.041 5.041 5.014 0.027 RESID 177 (I): CA 58.893 58.893 58.334 0.559 RESID 177 (I): CB 38.635 38.635 41.043 -2.408 RESID 178 (Q): N 117.813 117.813 117.905 -0.092 RESID 178 (Q): HA 4.319 4.319 5.158 -0.839 RESID 178 (Q): CA 54.267 54.267 53.676 0.591 RESID 178 (Q): CB 31.266 31.266 31.064 0.202 RESID 179 (S): N 113.682 113.682 114.246 -0.564 RESID 179 (S): HA 5.601 5.601 5.354 0.247 RESID 179 (S): CA 55.517 55.517 57.739 -2.222 RESID 179 (S): CB 64.547 64.547 67.092 -2.545 RESID 180 (I): N 130.824 130.824 123.255 7.569 RESID 180 (I): HA 4.904 4.904 4.693 0.211 RESID 180 (I): CA 60.730 60.730 60.211 0.519 RESID 180 (I): CB 39.280 39.280 38.498 0.782 RESID 181 (N): N 125.980 125.980 123.858 2.122 RESID 181 (N): HA 5.671 5.671 5.323 0.348 RESID 181 (N): CA 51.075 51.075 51.347 -0.272 RESID 181 (N): CB 43.432 43.432 39.969 3.463 RESID 182 (F): N 123.613 123.613 117.396 6.217 RESID 182 (F): HA 5.109 5.109 4.637 0.472 RESID 182 (F): CA 59.022 59.022 60.171 -1.149 RESID 182 (F): CB 40.331 40.331 39.268 1.063 RESID 183 (L): N 122.398 122.398 112.918 9.480 RESID 183 (L): HA 4.400 4.400 4.703 -0.303 RESID 183 (L): CA 53.821 53.821 53.097 0.724 RESID 183 (L): CB 42.719 42.719 44.787 -2.068 RESID 184 (E): N 116.574 116.574 121.379 -4.805 RESID 184 (E): HA 3.940 3.940 4.326 -0.386 RESID 184 (E): CA 55.430 55.430 57.084 -1.654 RESID 184 (E): CB 30.780 30.780 30.572 0.208 RESID 185 (S): N 114.820 114.820 116.532 -1.712 RESID 185 (S): HA 4.601 4.601 4.782 -0.181 RESID 185 (S): CA 56.629 56.629 56.917 -0.288 RESID 185 (S): CB 64.665 64.665 65.923 -1.258 RESID 186 (T): N 115.455 115.455 112.770 2.685 RESID 186 (T): HA 4.152 4.152 4.627 -0.475 RESID 186 (T): CA 62.539 62.539 61.750 0.789 RESID 186 (T): CB 68.705 68.705 68.340 0.365 RESID 187 (Y): N 123.322 123.322 122.453 0.869 RESID 187 (Y): HA 4.615 4.615 4.661 -0.046 RESID 187 (Y): CA 56.240 56.240 56.786 -0.546 RESID 187 (Y): CB 37.176 37.176 41.123 -3.947 RESID 188 (E): N 133.693 133.693 126.387 7.306 RESID 188 (E): HA 3.800 3.800 4.106 -0.306 RESID 188 (E): CA 58.389 58.389 56.694 1.695 RESID 188 (E): CB 28.479 28.479 29.609 -1.130 RESID 189 (G): CA 45.383 45.383 43.721 1.662 RESID 190 (N): N 117.760 117.760 118.744 -0.984 RESID 190 (N): HA 5.371 5.371 4.847 0.524 RESID 190 (N): CA 52.942 52.942 52.737 0.205 RESID 190 (N): CB 42.010 42.010 39.979 2.031 RESID 191 (H): N 125.920 125.920 118.289 7.631 RESID 191 (H): HA 4.436 4.436 4.783 -0.347 RESID 191 (H): CA 54.051 54.051 55.157 -1.106 RESID 191 (H): CB 28.771 28.771 33.812 -5.041 RESID 192 (R): N 125.626 125.626 122.515 3.111 RESID 192 (R): HA 5.029 5.029 5.219 -0.190 RESID 192 (R): CA 55.781 55.781 56.015 -0.234 RESID 192 (R): CB 30.357 30.357 31.869 -1.512 RESID 193 (I): N 120.996 120.996 115.614 5.382 RESID 193 (I): HA 4.508 4.508 4.894 -0.386 RESID 193 (I): CA 59.286 59.286 58.290 0.996 RESID 193 (I): CB 41.468 41.468 41.941 -0.473 RESID 194 (Q): N 116.823 116.823 119.208 -2.385 RESID 194 (Q): HA 4.619 4.619 4.821 -0.202 RESID 194 (Q): CA 55.862 55.862 55.238 0.624 RESID 194 (Q): CB 30.379 30.379 30.071 0.308 RESID 195 (A): N 121.893 121.893 120.978 0.915 RESID 195 (A): HA 4.649 4.649 4.682 -0.033 RESID 195 (A): CA 50.744 50.744 51.705 -0.961 RESID 195 (A): CB 21.711 21.711 20.221 1.490 RESID 196 (L): N 122.418 122.418 120.634 1.784 RESID 196 (L): HA 3.931 3.931 4.210 -0.279 RESID 196 (L): CA 58.151 58.151 57.611 0.540 RESID 196 (L): CB 40.945 40.945 42.243 -1.298 RESID 197 (A): N 117.953 117.953 119.325 -1.372 RESID 197 (A): HA 3.933 3.933 3.966 -0.033 RESID 197 (A): CA 53.997 53.997 53.999 -0.002 RESID 197 (A): CB 18.263 18.263 18.092 0.171 RESID 198 (D): N 115.994 115.994 119.119 -3.125 RESID 198 (D): HA 4.177 4.177 4.367 -0.190 RESID 198 (D): CA 55.874 55.874 56.067 -0.193 RESID 198 (D): CB 41.095 41.095 40.633 0.463 RESID 199 (I): N 120.350 120.350 118.672 1.678 RESID 199 (I): HA 3.184 3.184 3.512 -0.328 RESID 199 (I): CA 66.489 66.489 65.364 1.125 RESID 199 (I): CB 37.038 37.038 37.826 -0.788 RESID 200 (S): N 111.475 111.475 114.007 -2.532 RESID 200 (S): HA 2.845 2.845 3.102 -0.257 RESID 200 (S): CA 60.718 60.718 60.633 0.085 RESID 200 (S): CB 60.653 60.653 61.613 -0.960 RESID 201 (R): N 119.614 119.614 120.251 -0.637 RESID 201 (R): HA 3.981 3.981 4.010 -0.029 RESID 201 (R): CA 57.621 57.621 58.368 -0.747 RESID 201 (R): CB 29.644 29.644 29.850 -0.206 RESID 202 (I): N 119.347 119.347 120.579 -1.232 RESID 202 (I): HA 3.388 3.388 3.490 -0.102 RESID 202 (I): CA 64.107 64.107 65.043 -0.936 RESID 202 (I): CB 37.519 37.519 37.277 0.242 RESID 203 (F): N 115.479 115.479 113.540 1.939 RESID 203 (F): HA 4.260 4.260 4.355 -0.095 RESID 203 (F): CA 58.686 58.686 59.126 -0.440 RESID 203 (F): CB 40.070 40.070 38.052 2.018 RESID 204 (E): N 120.316 120.316 116.884 3.432 RESID 204 (E): HA 4.385 4.385 4.590 -0.205 RESID 204 (E): CA 56.706 56.706 56.482 0.224 RESID 204 (E): CB 30.363 30.363 30.777 -0.414 RESID 205 (T): N 114.855 114.855 115.161 -0.306 RESID 205 (T): HA 4.308 4.308 4.494 -0.186 RESID 205 (T): CA 61.673 61.673 61.483 0.190 RESID 205 (T): CB 69.606 69.606 69.101 0.505 N HA C CA CB H RESID 3 (K): 1.374 0.123 ----- -0.901 0.474 ----- RESID 4 (T): 3.081 -0.040 ----- 1.175 -1.160 ----- RESID 5 (A): 0.885 0.274 ----- 0.117 1.995 ----- RESID 6 (F): 1.609 -0.049 ----- -4.308 -3.113 ----- RESID 7 (I): 3.732 -0.569 ----- -0.798 -2.409 ----- RESID 8 (W): 2.324 -0.905 ----- 2.043 -2.108 ----- RESID 9 (D): 1.929 -0.287 ----- 0.634 -2.242 ----- RESID 10 (L): ----- ----- ----- ----- 1.449 ----- RESID 11 (D): ----- -0.456 ----- 3.209 -1.408 ----- RESID 12 (G): 6.246 ----- ----- 0.444 ----- ----- RESID 13 (T): -3.456 0.083 ----- -1.233 -0.963 ----- RESID 14 (L): -2.577 -0.297 ----- 1.601 1.212 ----- RESID 15 (L): -2.705 -0.320 ----- -0.797 -2.490 ----- RESID 16 (D): 2.922 0.287 ----- -0.661 -0.781 ----- RESID 17 (S): -0.898 0.258 ----- -1.348 1.149 ----- RESID 18 (Y): -0.918 0.128 ----- 2.079 -0.650 ----- RESID 19 (E): -0.753 0.081 ----- -0.376 -0.993 ----- RESID 20 (A): 1.445 -0.216 ----- 0.218 0.056 ----- RESID 21 (I): 0.601 -0.003 ----- -1.149 0.306 ----- RESID 22 (L): 1.128 0.016 ----- -0.039 -1.575 ----- RESID 23 (S): 2.878 -0.052 ----- 0.938 -0.601 ----- RESID 24 (G): 1.119 ----- ----- 0.453 ----- ----- RESID 25 (I): 2.453 -0.497 ----- 0.585 -0.823 ----- RESID 26 (E): 2.561 -0.831 ----- 0.179 0.180 ----- RESID 27 (E): 0.660 -0.245 ----- 0.640 0.183 ----- RESID 28 (T): -0.657 -0.495 ----- 0.247 -0.869 ----- RESID 29 (F): 1.072 -0.142 ----- -0.095 -3.028 ----- RESID 30 (A): -0.733 0.118 ----- -0.006 -0.748 ----- RESID 31 (Q): -0.216 -0.154 ----- 0.171 -1.165 ----- RESID 32 (F): -0.652 0.025 ----- -0.546 0.922 ----- RESID 33 (S): -1.497 -0.267 ----- 0.040 -0.823 ----- RESID 34 (I): 0.369 -0.581 ----- 0.053 -0.946 ----- RESID 35 (P): ----- -0.377 ----- 1.210 0.264 ----- RESID 36 (Y): -0.115 0.071 ----- -1.661 1.651 ----- RESID 37 (D): 3.904 -0.243 ----- -0.239 -1.040 ----- RESID 38 (K): -0.182 -0.895 ----- 2.633 1.296 ----- RESID 39 (E): -4.206 -0.112 ----- -0.730 -1.050 ----- RESID 40 (K): -0.519 -0.020 ----- -0.494 0.513 ----- RESID 41 (V): 2.612 -0.155 ----- 0.456 -0.024 ----- RESID 42 (R): 0.174 -0.381 ----- 0.610 0.353 ----- RESID 43 (E): -3.257 -0.141 ----- -0.263 0.564 ----- RESID 44 (F): -0.399 -0.290 ----- 0.257 0.285 ----- RESID 45 (I): -4.083 -0.268 ----- 1.026 0.714 ----- RESID 46 (F): 0.534 -0.152 ----- -1.684 -0.103 ----- RESID 47 (K): 2.695 -0.266 ----- 0.407 -0.003 ----- RESID 48 (Y): 3.066 0.062 ----- 0.180 -4.057 ----- RESID 49 (S): -4.409 0.141 ----- 1.399 1.088 ----- RESID 50 (V): ----- -0.049 ----- 1.075 -0.489 ----- RESID 51 (Q): -0.307 -0.065 ----- -0.281 -0.867 ----- RESID 52 (D): -2.793 -0.158 ----- -0.024 0.514 ----- RESID 53 (L): 0.156 0.412 ----- -0.740 -0.771 ----- RESID 54 (L): -0.728 -0.029 ----- 0.156 -1.469 ----- RESID 55 (V): -1.951 -0.138 ----- 0.516 1.230 ----- RESID 56 (R): 1.387 -0.001 ----- 0.329 0.786 ----- RESID 57 (V): -1.542 -0.089 ----- 0.893 -0.679 ----- RESID 58 (A): -0.188 -0.125 ----- 0.172 -0.340 ----- RESID 59 (E): 2.189 -0.048 ----- 0.655 -0.386 ----- RESID 60 (D): 0.755 -0.203 ----- 1.425 -0.418 ----- RESID 61 (R): -4.167 -0.307 ----- 0.200 -1.490 ----- RESID 62 (N): 0.082 -0.421 ----- 0.736 -1.745 ----- RESID 63 (L): -2.175 -0.072 ----- -1.160 1.727 ----- RESID 64 (D): 1.322 -0.149 ----- -0.046 -1.648 ----- RESID 65 (V): 1.251 -0.266 ----- -0.203 -0.687 ----- RESID 66 (E): 2.204 0.136 ----- -0.345 -0.414 ----- RESID 67 (V): -0.203 -0.137 ----- 0.188 0.281 ----- RESID 68 (L): -1.654 -0.095 ----- 0.960 1.962 ----- RESID 69 (N): -0.700 -0.174 ----- -0.238 0.290 ----- RESID 70 (Q): 1.340 0.021 ----- -0.147 -0.652 ----- RESID 71 (V): 0.171 -0.095 ----- -0.461 -0.065 ----- RESID 72 (R): 3.076 -0.190 ----- 0.843 -0.178 ----- RESID 73 (A): 1.518 -0.368 ----- 0.481 -1.397 ----- RESID 74 (Q): -2.619 0.091 ----- -1.121 0.140 ----- RESID 75 (S): -1.898 0.043 ----- -1.006 -0.195 ----- RESID 76 (L): 8.120 -0.201 ----- -0.169 -0.325 ----- RESID 77 (A): 1.410 -0.456 ----- 0.524 -0.261 ----- RESID 78 (E): 0.637 -0.278 ----- 0.367 -0.248 ----- RESID 79 (K): 2.542 -0.484 ----- 1.779 -1.132 ----- RESID 80 (N): -4.039 -0.237 ----- 0.371 0.961 ----- RESID 81 (A): 2.042 -0.366 ----- 0.593 -1.064 ----- RESID 82 (Q): 1.954 -0.460 ----- 0.483 -2.013 ----- RESID 83 (V): 5.091 -0.293 ----- 0.690 -1.677 ----- RESID 84 (V): -0.066 0.129 ----- -1.330 0.865 ----- RESID 85 (L): -4.049 0.239 ----- -0.435 0.892 ----- RESID 86 (M): 4.918 0.219 ----- -1.573 -0.408 ----- RESID 87 (P): ----- 0.040 ----- 0.048 -0.425 ----- RESID 88 (G): 1.057 ----- ----- 0.240 ----- ----- RESID 89 (A): -1.305 -0.489 ----- 1.459 1.618 ----- RESID 90 (R): -2.314 -0.307 ----- 0.715 -0.598 ----- RESID 91 (E): -1.984 -0.094 ----- 1.182 -1.282 ----- RESID 92 (V): 1.154 0.339 ----- -0.949 -0.548 ----- RESID 93 (L): 2.402 0.336 ----- 0.130 1.296 ----- RESID 94 (A): -2.506 -0.246 ----- -0.103 0.030 ----- RESID 95 (W): -0.176 -0.056 ----- -0.795 -1.390 ----- RESID 96 (A): 6.005 -0.166 ----- 0.293 0.178 ----- RESID 97 (D): -0.937 -0.056 ----- 0.328 2.115 ----- RESID 98 (E): 0.825 -0.144 ----- -0.181 -0.696 ----- RESID 99 (S): 1.931 -0.054 ----- -0.541 0.108 ----- RESID 100 (G): -0.616 ----- ----- -0.311 ----- ----- RESID 101 (I): 1.824 -0.448 ----- -0.236 1.041 ----- RESID 102 (Q): 0.723 -0.048 ----- 0.755 2.917 ----- RESID 103 (Q): -1.274 0.999 ----- -0.166 2.763 ----- RESID 104 (F): 2.569 -0.512 ----- -0.548 -0.006 ----- RESID 105 (I): 2.717 0.211 ----- -1.284 1.204 ----- RESID 106 (Y): -4.379 0.488 ----- -0.136 -3.769 ----- RESID 107 (T): 6.446 0.272 ----- -3.007 0.234 ----- RESID 108 (H): ----- ----- ----- ----- -1.034 ----- RESID 109 (K): 4.793 0.032 ----- 1.152 0.334 ----- RESID 110 (G): -2.378 ----- ----- 0.671 ----- ----- RESID 111 (N): -2.180 -0.075 ----- 0.051 -0.518 ----- RESID 112 (N): 1.428 0.034 ----- 0.217 -2.330 ----- RESID 113 (A): -2.370 -0.341 ----- 0.522 0.511 ----- RESID 114 (F): -4.176 -0.386 ----- 0.578 0.017 ----- RESID 115 (T): -1.994 -0.298 ----- -1.410 0.236 ----- RESID 116 (I): -1.148 0.085 ----- -1.046 1.300 ----- RESID 117 (L): -3.762 -0.250 ----- 0.001 1.041 ----- RESID 118 (K): 0.022 0.364 ----- -1.332 -0.072 ----- RESID 119 (D): 3.814 -0.123 ----- 0.475 -1.028 ----- RESID 120 (L): -0.803 0.236 ----- -1.444 -0.087 ----- RESID 121 (G): 2.611 ----- ----- 1.583 ----- ----- RESID 122 (V): -12.584 0.211 ----- -2.263 0.533 ----- RESID 123 (E): 1.369 -0.316 ----- -0.264 -0.948 ----- RESID 124 (S): -3.071 -0.164 ----- -0.993 -0.177 ----- RESID 125 (Y): -2.048 -0.116 ----- 0.159 -0.666 ----- RESID 126 (F): -2.566 -0.230 ----- -0.202 2.258 ----- RESID 127 (T): 3.668 -0.100 ----- 0.329 -0.123 ----- RESID 128 (E): -1.862 -0.176 ----- 1.187 -1.112 ----- RESID 129 (I): 5.982 -0.845 ----- 1.306 -2.464 ----- RESID 130 (L): 4.115 -0.078 ----- -0.423 -2.409 ----- RESID 131 (T): 1.702 0.520 ----- -0.832 0.188 ----- RESID 132 (S): 1.830 0.380 ----- -0.418 -0.025 ----- RESID 133 (Q): -0.465 0.234 ----- -2.046 0.794 ----- RESID 134 (S): 1.954 0.121 ----- 1.310 -0.189 ----- RESID 135 (G): -2.659 ----- ----- -0.374 ----- ----- RESID 136 (F): -0.359 0.380 ----- -0.684 1.227 ----- RESID 137 (V): 7.723 -0.244 ----- 0.759 -1.097 ----- RESID 138 (R): 0.298 0.012 ----- -2.176 0.749 ----- RESID 140 (P): ----- -0.297 ----- 0.655 0.198 ----- RESID 141 (S): 5.008 -0.119 ----- 1.396 0.239 ----- RESID 142 (P): ----- 0.061 ----- -1.042 1.284 ----- RESID 143 (E): 3.766 -0.119 ----- 2.253 1.761 ----- RESID 144 (A): -0.555 -0.449 ----- 0.884 0.980 ----- RESID 145 (A): -6.809 -0.169 ----- 0.188 -0.599 ----- RESID 146 (T): -2.356 -0.247 ----- -0.917 -0.479 ----- RESID 147 (Y): -2.550 0.090 ----- -1.623 -0.800 ----- RESID 148 (L): 2.671 -0.111 ----- 0.977 0.823 ----- RESID 149 (L): -2.611 -0.356 ----- 1.081 0.913 ----- RESID 150 (D): -2.744 -0.095 ----- -0.450 0.629 ----- RESID 151 (K): 2.360 -0.382 ----- 0.791 0.124 ----- RESID 152 (Y): -4.180 -0.195 ----- 0.397 -3.364 ----- RESID 153 (Q): 0.818 -0.067 ----- -0.567 -0.112 ----- RESID 154 (L): -1.568 -0.359 ----- -0.055 -1.260 ----- RESID 155 (N): 0.596 -0.025 ----- -0.689 0.260 ----- RESID 156 (S): 6.440 -0.401 ----- 1.186 -1.147 ----- RESID 157 (D): -0.962 -0.110 ----- 1.422 -0.127 ----- RESID 158 (N): -1.096 0.037 ----- -1.143 0.009 ----- RESID 159 (T): 1.746 -0.032 ----- 1.788 -1.134 ----- RESID 160 (Y): 1.633 -0.170 ----- -1.817 -0.830 ----- RESID 161 (Y): 0.773 0.748 ----- 0.561 -1.059 ----- RESID 162 (I): 8.578 0.655 ----- 0.138 -2.345 ----- RESID 163 (G): -3.952 ----- ----- 0.411 ----- ----- RESID 164 (D): -7.256 0.007 ----- -0.399 1.214 ----- RESID 165 (R): 1.666 0.353 ----- -0.747 1.249 ----- RESID 166 (T): 5.583 -0.442 ----- 1.714 -0.834 ----- RESID 167 (L): -2.176 -0.013 ----- -0.164 0.892 ----- RESID 168 (D): -0.595 -0.277 ----- -0.526 0.791 ----- RESID 169 (V): 4.701 -0.003 ----- 0.593 -0.263 ----- RESID 170 (E): -2.253 -0.191 ----- -0.009 -0.449 ----- RESID 171 (F): 2.190 -0.094 ----- -0.134 0.523 ----- RESID 172 (A): 0.944 0.063 ----- -0.306 0.824 ----- RESID 173 (Q): 0.973 -0.196 ----- 0.460 -0.556 ----- RESID 174 (N): 2.341 -0.236 ----- -0.527 -1.524 ----- RESID 175 (S): -0.810 -0.286 ----- -2.433 -0.874 ----- RESID 176 (G): -0.228 ----- ----- 0.410 ----- ----- RESID 177 (I): -2.212 0.027 ----- 0.559 -2.408 ----- RESID 178 (Q): -0.092 -0.839 ----- 0.591 0.202 ----- RESID 179 (S): -0.564 0.247 ----- -2.222 -2.545 ----- RESID 180 (I): 7.569 0.211 ----- 0.519 0.782 ----- RESID 181 (N): 2.122 0.348 ----- -0.272 3.463 ----- RESID 182 (F): 6.217 0.472 ----- -1.149 1.063 ----- RESID 183 (L): 9.480 -0.303 ----- 0.724 -2.068 ----- RESID 184 (E): -4.805 -0.386 ----- -1.654 0.208 ----- RESID 185 (S): -1.712 -0.181 ----- -0.288 -1.258 ----- RESID 186 (T): 2.685 -0.475 ----- 0.789 0.365 ----- RESID 187 (Y): 0.869 -0.046 ----- -0.546 -3.947 ----- RESID 188 (E): 7.306 -0.306 ----- 1.695 -1.130 ----- RESID 189 (G): ----- ----- ----- 1.662 ----- ----- RESID 190 (N): -0.984 0.524 ----- 0.205 2.031 ----- RESID 191 (H): 7.631 -0.347 ----- -1.106 -5.041 ----- RESID 192 (R): 3.111 -0.190 ----- -0.234 -1.512 ----- RESID 193 (I): 5.382 -0.386 ----- 0.996 -0.473 ----- RESID 194 (Q): -2.385 -0.202 ----- 0.624 0.308 ----- RESID 195 (A): 0.915 -0.033 ----- -0.961 1.490 ----- RESID 196 (L): 1.784 -0.279 ----- 0.540 -1.298 ----- RESID 197 (A): -1.372 -0.033 ----- -0.002 0.171 ----- RESID 198 (D): -3.125 -0.190 ----- -0.193 0.463 ----- RESID 199 (I): 1.678 -0.328 ----- 1.125 -0.788 ----- RESID 200 (S): -2.532 -0.257 ----- 0.085 -0.960 ----- RESID 201 (R): -0.637 -0.029 ----- -0.747 -0.206 ----- RESID 202 (I): -1.232 -0.102 ----- -0.936 0.242 ----- RESID 203 (F): 1.939 -0.095 ----- -0.440 2.018 ----- RESID 204 (E): 3.432 -0.205 ----- 0.224 -0.414 ----- RESID 205 (T): -0.306 -0.186 ----- 0.190 0.505 ----- DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 194 Average Difference: -0.466 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 202 Average Difference: 0.112 +/- 0.289 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: 1.016 ppm Count: 201 Average Difference: -0.022 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 193 Average Difference: 0.252 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.796 -0.982 RESID 2 (Q): HA 4.247 4.247 4.513 -0.266 RESID 2 (Q): CA 55.830 55.830 55.218 0.612 RESID 2 (Q): CB 29.136 29.136 29.683 -0.547 RESID 3 (K): N 122.403 122.403 122.207 0.196 RESID 3 (K): HA 4.184 4.184 3.877 0.307 RESID 3 (K): CA 56.803 56.803 56.944 -0.141 RESID 3 (K): CB 32.088 32.088 31.481 0.607 RESID 4 (T): N 122.564 122.564 112.837 9.727 RESID 4 (T): HA 5.060 5.060 4.610 0.450 RESID 4 (T): CA 62.390 62.390 62.962 -0.572 RESID 4 (T): CB 70.750 70.750 69.788 0.962 RESID 5 (A): N 127.062 127.062 126.198 0.864 RESID 5 (A): HA 5.577 5.577 5.334 0.243 RESID 5 (A): CA 50.324 50.324 50.715 -0.391 RESID 5 (A): CB 24.441 24.441 22.893 1.548 RESID 6 (F): N 121.363 121.363 118.831 2.532 RESID 6 (F): HA 5.576 5.576 5.722 -0.146 RESID 6 (F): CA 51.706 51.706 55.957 -4.251 RESID 6 (F): CB 41.224 41.224 44.587 -3.363 RESID 7 (I): N 123.065 123.065 119.357 3.708 RESID 7 (I): HA 4.560 4.560 4.981 -0.421 RESID 7 (I): CA 59.953 59.953 61.124 -1.171 RESID 7 (I): CB 39.488 39.488 41.925 -2.437 RESID 8 (W): N 127.163 127.163 125.347 1.816 RESID 8 (W): HA 4.349 4.349 5.228 -0.879 RESID 8 (W): CA 58.419 58.419 56.617 1.802 RESID 8 (W): CB 30.679 30.679 33.531 -2.852 RESID 9 (D): N 119.770 119.770 118.304 1.466 RESID 9 (D): HA 5.008 5.008 5.147 -0.139 RESID 9 (D): CA 52.650 52.650 51.698 0.952 RESID 9 (D): CB 42.458 42.458 44.200 -1.742 RESID 10 (L): CB 44.069 44.069 42.817 1.252 RESID 11 (D): HA 4.170 4.170 4.550 -0.380 RESID 11 (D): CA 57.210 57.210 56.375 0.835 RESID 11 (D): CB 40.580 40.580 41.659 -1.079 RESID 12 (G): N 113.460 113.460 104.621 8.839 RESID 12 (G): CA 45.817 45.817 45.320 0.497 RESID 13 (T): N 114.900 114.900 114.446 0.454 RESID 13 (T): HA 4.280 4.280 4.346 -0.066 RESID 13 (T): CA 64.702 64.702 64.938 -0.236 RESID 13 (T): CB 68.325 68.325 68.861 -0.536 RESID 14 (L): N 115.127 115.127 118.624 -3.497 RESID 14 (L): HA 4.319 4.319 4.580 -0.261 RESID 14 (L): CA 55.551 55.551 55.069 0.481 RESID 14 (L): CB 45.022 45.022 43.426 1.596 RESID 15 (L): N 114.497 114.497 116.684 -2.187 RESID 15 (L): HA 4.555 4.555 4.581 -0.026 RESID 15 (L): CA 52.747 52.747 52.731 0.016 RESID 15 (L): CB 43.387 43.387 43.132 0.255 RESID 16 (D): N 124.003 124.003 117.817 6.186 RESID 16 (D): HA 4.981 4.981 4.491 0.490 RESID 16 (D): CA 52.322 52.322 53.501 -1.179 RESID 16 (D): CB 39.475 39.475 40.799 -1.324 RESID 17 (S): N 114.347 114.347 116.210 -1.863 RESID 17 (S): HA 4.745 4.745 4.243 0.502 RESID 17 (S): CA 57.390 57.390 59.322 -1.932 RESID 17 (S): CB 63.756 63.756 62.565 1.191 RESID 18 (Y): N 122.052 122.052 122.069 -0.017 RESID 18 (Y): HA 4.213 4.213 4.130 0.083 RESID 18 (Y): CA 63.037 63.037 59.992 3.045 RESID 18 (Y): CB 36.913 36.913 37.108 -0.196 RESID 19 (E): N 118.110 118.110 119.419 -1.309 RESID 19 (E): HA 4.022 4.022 3.945 0.077 RESID 19 (E): CA 59.617 59.617 59.185 0.432 RESID 19 (E): CB 28.225 28.225 29.389 -1.164 RESID 20 (A): N 123.891 123.891 120.088 3.803 RESID 20 (A): HA 3.855 3.855 4.166 -0.311 RESID 20 (A): CA 55.197 55.197 54.571 0.626 RESID 20 (A): CB 18.324 18.324 18.418 -0.094 RESID 21 (I): N 119.273 119.273 119.245 0.028 RESID 21 (I): HA 3.585 3.585 3.858 -0.273 RESID 21 (I): CA 64.297 64.297 64.620 -0.323 RESID 21 (I): CB 38.337 38.337 38.154 0.183 RESID 22 (L): N 121.307 121.307 121.347 -0.040 RESID 22 (L): HA 3.875 3.875 3.895 -0.020 RESID 22 (L): CA 58.470 58.470 58.646 -0.176 RESID 22 (L): CB 39.871 39.871 41.206 -1.335 RESID 23 (S): N 116.237 116.237 114.034 2.203 RESID 23 (S): HA 4.085 4.085 4.142 -0.057 RESID 23 (S): CA 62.551 62.551 61.663 0.888 RESID 23 (S): CB 62.334 62.334 62.783 -0.449 RESID 24 (G): N 109.813 109.813 107.852 1.961 RESID 24 (G): CA 46.744 46.744 45.882 0.862 RESID 25 (I): N 125.721 125.721 123.001 2.720 RESID 25 (I): HA 3.208 3.208 3.692 -0.484 RESID 25 (I): CA 65.163 65.163 63.592 1.571 RESID 25 (I): CB 36.781 36.781 37.456 -0.675 RESID 26 (E): N 122.409 122.409 120.166 2.243 RESID 26 (E): HA 2.424 2.424 2.779 -0.355 RESID 26 (E): CA 59.967 59.967 59.939 0.028 RESID 26 (E): CB 28.857 28.857 28.674 0.183 RESID 27 (E): N 118.448 118.448 118.037 0.411 RESID 27 (E): HA 3.916 3.916 4.050 -0.134 RESID 27 (E): CA 59.390 59.390 59.228 0.162 RESID 27 (E): CB 29.837 29.837 29.286 0.551 RESID 28 (T): N 117.810 117.810 117.268 0.542 RESID 28 (T): HA 3.778 3.778 4.212 -0.434 RESID 28 (T): CA 67.418 67.418 66.269 1.149 RESID 28 (T): CB 68.057 68.057 68.649 -0.592 RESID 29 (F): N 121.353 121.353 120.586 0.767 RESID 29 (F): HA 4.223 4.223 4.266 -0.043 RESID 29 (F): CA 59.329 59.329 59.887 -0.558 RESID 29 (F): CB 34.988 34.988 37.929 -2.941 RESID 30 (A): N 121.612 121.612 121.774 -0.162 RESID 30 (A): HA 4.190 4.190 4.080 0.110 RESID 30 (A): CA 55.066 55.066 55.407 -0.341 RESID 30 (A): CB 17.523 17.523 18.202 -0.679 RESID 31 (Q): N 117.110 117.110 118.107 -0.997 RESID 31 (Q): HA 3.850 3.850 4.065 -0.215 RESID 31 (Q): CA 58.169 58.169 58.133 0.036 RESID 31 (Q): CB 27.732 27.732 28.709 -0.977 RESID 32 (F): N 114.473 114.473 116.790 -2.317 RESID 32 (F): HA 4.551 4.551 4.650 -0.099 RESID 32 (F): CA 57.540 57.540 57.106 0.434 RESID 32 (F): CB 40.387 40.387 39.803 0.584 RESID 33 (S): N 113.652 113.652 117.645 -3.993 RESID 33 (S): HA 3.925 3.925 4.168 -0.243 RESID 33 (S): CA 58.846 58.846 59.441 -0.595 RESID 33 (S): CB 61.052 61.052 61.745 -0.693 RESID 34 (I): N 122.257 122.257 122.870 -0.613 RESID 34 (I): HA 3.970 3.970 4.527 -0.557 RESID 34 (I): CA 58.227 58.227 58.114 0.114 RESID 34 (I): CB 39.020 39.020 40.059 -1.039 RESID 35 (P): HA 4.158 4.158 4.490 -0.332 RESID 35 (P): CA 63.986 63.986 62.945 1.041 RESID 35 (P): CB 31.901 31.901 32.056 -0.155 RESID 36 (Y): N 125.280 125.280 124.506 0.774 RESID 36 (Y): HA 4.652 4.652 4.685 -0.033 RESID 36 (Y): CA 57.238 57.238 57.747 -0.509 RESID 36 (Y): CB 41.453 41.453 40.159 1.294 RESID 37 (D): N 130.120 130.120 127.763 2.357 RESID 37 (D): HA 4.441 4.441 4.675 -0.234 RESID 37 (D): CA 51.992 51.992 53.498 -1.506 RESID 37 (D): CB 42.016 42.016 41.006 1.010 RESID 38 (K): N 125.978 125.978 124.968 1.010 RESID 38 (K): HA 3.144 3.144 3.383 -0.239 RESID 38 (K): CA 60.355 60.355 59.080 1.276 RESID 38 (K): CB 33.554 33.554 32.539 1.015 RESID 39 (E): N 114.411 114.411 118.097 -3.686 RESID 39 (E): HA 3.944 3.944 3.920 0.024 RESID 39 (E): CA 58.622 58.622 59.702 -1.080 RESID 39 (E): CB 28.674 28.674 29.435 -0.761 RESID 40 (K): N 120.252 120.252 118.300 1.952 RESID 40 (K): HA 4.037 4.037 4.108 -0.071 RESID 40 (K): CA 58.647 58.647 59.405 -0.758 RESID 40 (K): CB 32.272 32.272 31.981 0.291 RESID 41 (V): N 122.149 122.149 119.639 2.510 RESID 41 (V): HA 3.477 3.477 3.801 -0.324 RESID 41 (V): CA 67.209 67.209 65.517 1.692 RESID 41 (V): CB 30.955 30.955 31.153 -0.198 RESID 42 (R): N 120.182 120.182 120.165 0.017 RESID 42 (R): HA 3.528 3.528 3.900 -0.372 RESID 42 (R): CA 60.002 60.002 59.736 0.266 RESID 42 (R): CB 29.920 29.920 29.507 0.413 RESID 43 (E): N 115.453 115.453 119.454 -4.001 RESID 43 (E): HA 3.850 3.850 4.014 -0.164 RESID 43 (E): CA 59.047 59.047 59.251 -0.204 RESID 43 (E): CB 29.688 29.688 29.612 0.076 RESID 44 (F): N 119.694 119.694 120.352 -0.658 RESID 44 (F): HA 4.131 4.131 4.373 -0.242 RESID 44 (F): CA 62.113 62.113 61.794 0.319 RESID 44 (F): CB 39.815 39.815 39.566 0.249 RESID 45 (I): N 113.389 113.389 115.154 -1.765 RESID 45 (I): HA 3.892 3.892 4.104 -0.212 RESID 45 (I): CA 64.764 64.764 63.594 1.170 RESID 45 (I): CB 37.783 37.783 36.838 0.945 RESID 46 (F): N 119.349 119.349 120.391 -1.042 RESID 46 (F): HA 4.249 4.249 4.259 -0.010 RESID 46 (F): CA 59.203 59.203 60.509 -1.306 RESID 46 (F): CB 38.529 38.529 39.793 -1.264 RESID 47 (K): N 119.458 119.458 117.330 2.128 RESID 47 (K): HA 3.793 3.793 3.787 0.006 RESID 47 (K): CA 58.171 58.171 59.314 -1.143 RESID 47 (K): CB 33.615 33.615 32.910 0.705 RESID 48 (Y): N 119.211 119.211 115.185 4.026 RESID 48 (Y): HA 4.640 4.640 4.567 0.073 RESID 48 (Y): CA 56.263 56.263 56.573 -0.310 RESID 48 (Y): CB 36.947 36.947 41.340 -4.393 RESID 49 (S): N 110.613 110.613 112.974 -2.361 RESID 49 (S): HA 4.790 4.790 4.931 -0.141 RESID 49 (S): CA 57.955 57.955 55.556 2.399 RESID 49 (S): CB 65.271 65.271 66.383 -1.112 RESID 50 (V): HA 3.689 3.689 3.772 -0.083 RESID 50 (V): CA 66.710 66.710 66.185 0.525 RESID 50 (V): CB 31.236 31.236 30.866 0.370 RESID 51 (Q): N 120.020 120.020 119.508 0.512 RESID 51 (Q): HA 3.907 3.907 4.070 -0.163 RESID 51 (Q): CA 59.509 59.509 59.678 -0.169 RESID 51 (Q): CB 27.360 27.360 27.953 -0.592 RESID 52 (D): N 116.384 116.384 121.212 -4.828 RESID 52 (D): HA 4.307 4.307 4.460 -0.153 RESID 52 (D): CA 57.493 57.493 57.611 -0.118 RESID 52 (D): CB 40.877 40.877 40.818 0.059 RESID 53 (L): N 121.833 121.833 121.472 0.361 RESID 53 (L): HA 3.636 3.636 3.198 0.438 RESID 53 (L): CA 57.677 57.677 58.228 -0.551 RESID 53 (L): CB 40.864 40.864 41.461 -0.597 RESID 54 (L): N 117.282 117.282 119.267 -1.985 RESID 54 (L): HA 3.877 3.877 3.820 0.058 RESID 54 (L): CA 57.851 57.851 58.155 -0.304 RESID 54 (L): CB 40.004 40.004 41.523 -1.519 RESID 55 (V): N 118.307 118.307 118.892 -0.585 RESID 55 (V): HA 3.436 3.436 3.541 -0.105 RESID 55 (V): CA 66.618 66.618 66.593 0.025 RESID 55 (V): CB 31.999 31.999 30.892 1.107 RESID 56 (R): N 119.881 119.881 119.630 0.251 RESID 56 (R): HA 3.982 3.982 3.957 0.025 RESID 56 (R): CA 58.609 58.609 59.079 -0.470 RESID 56 (R): CB 29.933 29.933 29.515 0.418 RESID 57 (V): N 115.815 115.815 119.443 -3.628 RESID 57 (V): HA 3.730 3.730 3.441 0.289 RESID 57 (V): CA 64.976 64.976 66.138 -1.163 RESID 57 (V): CB 31.216 31.216 31.093 0.123 RESID 58 (A): N 122.132 122.132 121.550 0.582 RESID 58 (A): HA 3.640 3.640 3.788 -0.148 RESID 58 (A): CA 55.345 55.345 55.164 0.181 RESID 58 (A): CB 17.556 17.556 17.924 -0.368 RESID 59 (E): N 117.496 117.496 116.791 0.705 RESID 59 (E): HA 4.004 4.004 4.079 -0.075 RESID 59 (E): CA 58.871 58.871 58.416 0.455 RESID 59 (E): CB 29.244 29.244 29.890 -0.646 RESID 60 (D): N 118.807 118.807 118.460 0.347 RESID 60 (D): HA 4.298 4.298 4.511 -0.213 RESID 60 (D): CA 56.881 56.881 55.702 1.179 RESID 60 (D): CB 41.121 41.121 41.747 -0.626 RESID 61 (R): N 114.261 114.261 119.087 -4.826 RESID 61 (R): HA 4.312 4.312 4.567 -0.255 RESID 61 (R): CA 54.130 54.130 53.968 0.162 RESID 61 (R): CB 29.993 29.993 31.236 -1.243 RESID 62 (N): N 117.542 117.542 118.172 -0.630 RESID 62 (N): HA 4.329 4.329 4.793 -0.464 RESID 62 (N): CA 54.228 54.228 53.164 1.064 RESID 62 (N): CB 36.795 36.795 38.446 -1.651 RESID 63 (L): N 117.915 117.915 119.657 -1.742 RESID 63 (L): HA 4.536 4.536 4.716 -0.180 RESID 63 (L): CA 52.588 52.588 53.362 -0.774 RESID 63 (L): CB 45.196 45.196 44.656 0.540 RESID 64 (D): N 120.276 120.276 120.067 0.209 RESID 64 (D): HA 4.585 4.585 4.807 -0.222 RESID 64 (D): CA 52.711 52.711 52.924 -0.213 RESID 64 (D): CB 41.699 41.699 44.412 -2.713 RESID 65 (V): N 128.221 128.221 124.625 3.596 RESID 65 (V): HA 3.408 3.408 3.786 -0.378 RESID 65 (V): CA 65.238 65.238 64.811 0.427 RESID 65 (V): CB 31.564 31.564 32.427 -0.863 RESID 66 (E): N 120.317 120.317 120.353 -0.036 RESID 66 (E): HA 4.119 4.119 4.080 0.039 RESID 66 (E): CA 58.740 58.740 59.697 -0.957 RESID 66 (E): CB 28.611 28.611 28.641 -0.030 RESID 67 (V): N 120.128 120.128 119.938 0.190 RESID 67 (V): HA 3.704 3.704 3.872 -0.168 RESID 67 (V): CA 65.671 65.671 65.884 -0.213 RESID 67 (V): CB 31.416 31.416 31.464 -0.048 RESID 68 (L): N 118.223 118.223 120.974 -2.751 RESID 68 (L): HA 3.720 3.720 3.960 -0.240 RESID 68 (L): CA 58.337 58.337 58.281 0.056 RESID 68 (L): CB 41.701 41.701 41.025 0.676 RESID 69 (N): N 115.822 115.822 117.951 -2.129 RESID 69 (N): HA 4.258 4.258 4.438 -0.180 RESID 69 (N): CA 55.971 55.971 56.443 -0.472 RESID 69 (N): CB 38.425 38.425 38.182 0.243 RESID 70 (Q): N 121.411 121.411 119.722 1.689 RESID 70 (Q): HA 4.012 4.012 4.104 -0.092 RESID 70 (Q): CA 58.849 58.849 58.834 0.015 RESID 70 (Q): CB 28.149 28.149 29.047 -0.898 RESID 71 (V): N 120.434 120.434 119.333 1.101 RESID 71 (V): HA 3.613 3.613 3.836 -0.223 RESID 71 (V): CA 66.367 66.367 65.802 0.565 RESID 71 (V): CB 31.585 31.585 31.062 0.523 RESID 72 (R): N 122.174 122.174 120.770 1.404 RESID 72 (R): HA 3.834 3.834 4.044 -0.210 RESID 72 (R): CA 59.718 59.718 58.862 0.856 RESID 72 (R): CB 30.068 30.068 30.025 0.043 RESID 73 (A): N 120.614 120.614 120.825 -0.211 RESID 73 (A): HA 3.953 3.953 4.231 -0.278 RESID 73 (A): CA 54.381 54.381 54.049 0.332 RESID 73 (A): CB 18.135 18.135 19.074 -0.939 RESID 74 (Q): N 114.424 114.424 117.426 -3.002 RESID 74 (Q): HA 4.275 4.275 4.338 -0.063 RESID 74 (Q): CA 54.842 54.842 54.784 0.058 RESID 74 (Q): CB 28.863 28.863 26.914 1.949 RESID 75 (S): N 113.737 113.737 116.281 -2.544 RESID 75 (S): HA 4.222 4.222 5.016 -0.794 RESID 75 (S): CA 58.931 58.931 56.861 2.071 RESID 75 (S): CB 63.641 63.641 64.431 -0.790 RESID 76 (L): N 132.236 132.236 127.223 5.013 RESID 76 (L): HA 4.049 4.049 3.996 0.053 RESID 76 (L): CA 56.992 56.992 57.565 -0.573 RESID 76 (L): CB 41.652 41.652 41.968 -0.316 RESID 77 (A): N 122.734 122.734 119.791 2.943 RESID 77 (A): HA 3.905 3.905 3.924 -0.019 RESID 77 (A): CA 54.677 54.677 55.262 -0.585 RESID 77 (A): CB 18.300 18.300 18.086 0.214 RESID 78 (E): N 116.091 116.091 117.607 -1.516 RESID 78 (E): HA 3.849 3.849 4.360 -0.511 RESID 78 (E): CA 58.714 58.714 58.759 -0.045 RESID 78 (E): CB 29.120 29.120 29.003 0.117 RESID 79 (K): N 119.239 119.239 117.400 1.839 RESID 79 (K): HA 3.940 3.940 4.193 -0.253 RESID 79 (K): CA 58.657 58.657 58.276 0.381 RESID 79 (K): CB 32.541 32.541 32.456 0.085 RESID 80 (N): N 114.534 114.534 116.046 -1.512 RESID 80 (N): HA 4.577 4.577 4.694 -0.117 RESID 80 (N): CA 52.937 52.937 54.128 -1.191 RESID 80 (N): CB 38.585 38.585 39.946 -1.361 RESID 81 (A): N 123.795 123.795 123.739 0.056 RESID 81 (A): HA 4.126 4.126 4.259 -0.133 RESID 81 (A): CA 52.384 52.384 52.551 -0.167 RESID 81 (A): CB 19.065 19.065 19.592 -0.527 RESID 82 (Q): N 120.773 120.773 121.126 -0.353 RESID 82 (Q): HA 4.246 4.246 4.402 -0.156 RESID 82 (Q): CA 55.792 55.792 55.258 0.534 RESID 82 (Q): CB 28.931 28.931 29.810 -0.879 RESID 83 (V): N 124.751 124.751 118.478 6.273 RESID 83 (V): HA 4.179 4.179 4.263 -0.084 RESID 83 (V): CA 61.998 61.998 61.149 0.849 RESID 83 (V): CB 33.163 33.163 34.827 -1.664 RESID 84 (V): N 117.432 117.432 118.461 -1.029 RESID 84 (V): HA 4.637 4.637 4.517 0.120 RESID 84 (V): CA 58.712 58.712 59.609 -0.897 RESID 84 (V): CB 35.158 35.158 34.164 0.994 RESID 85 (L): N 119.969 119.969 122.614 -2.645 RESID 85 (L): HA 4.584 4.584 4.558 0.026 RESID 85 (L): CA 54.538 54.538 54.407 0.131 RESID 85 (L): CB 42.554 42.554 41.404 1.150 RESID 86 (M): N 120.935 120.935 119.834 1.101 RESID 86 (M): HA 4.493 4.493 4.322 0.171 RESID 86 (M): CA 53.201 53.201 55.290 -2.089 RESID 86 (M): CB 31.619 31.619 32.098 -0.479 RESID 87 (P): HA 4.343 4.343 4.437 -0.094 RESID 87 (P): CA 64.058 64.058 63.444 0.613 RESID 87 (P): CB 31.414 31.414 30.471 0.943 RESID 88 (G): N 113.384 113.384 112.997 0.387 RESID 88 (G): CA 45.567 45.567 46.548 -0.981 RESID 89 (A): N 123.112 123.112 124.491 -1.379 RESID 89 (A): HA 3.863 3.863 4.338 -0.475 RESID 89 (A): CA 55.435 55.435 53.660 1.775 RESID 89 (A): CB 20.206 20.206 18.451 1.755 RESID 90 (R): N 116.517 116.517 118.163 -1.646 RESID 90 (R): HA 3.524 3.524 3.817 -0.293 RESID 90 (R): CA 60.278 60.278 57.883 2.395 RESID 90 (R): CB 29.361 29.361 29.415 -0.054 RESID 91 (E): N 117.674 117.674 120.171 -2.497 RESID 91 (E): HA 3.904 3.904 4.002 -0.098 RESID 91 (E): CA 60.710 60.710 59.743 0.967 RESID 91 (E): CB 28.357 28.357 29.611 -1.254 RESID 92 (V): N 121.435 121.435 119.726 1.709 RESID 92 (V): HA 4.231 4.231 4.078 0.153 RESID 92 (V): CA 65.955 65.955 66.070 -0.115 RESID 92 (V): CB 31.110 31.110 32.102 -0.992 RESID 93 (L): N 122.574 122.574 120.454 2.120 RESID 93 (L): HA 3.958 3.958 3.614 0.344 RESID 93 (L): CA 58.084 58.084 57.969 0.115 RESID 93 (L): CB 40.955 40.955 39.424 1.531 RESID 94 (A): N 118.710 118.710 120.872 -2.162 RESID 94 (A): HA 3.922 3.922 4.300 -0.378 RESID 94 (A): CA 54.930 54.930 54.698 0.232 RESID 94 (A): CB 18.285 18.285 18.325 -0.040 RESID 95 (W): N 121.304 121.304 121.673 -0.369 RESID 95 (W): HA 4.073 4.073 4.181 -0.108 RESID 95 (W): CA 61.147 61.147 61.518 -0.371 RESID 95 (W): CB 27.769 27.769 29.257 -1.488 RESID 96 (A): N 125.853 125.853 120.305 5.548 RESID 96 (A): HA 2.621 2.621 2.808 -0.187 RESID 96 (A): CA 54.953 54.953 54.444 0.509 RESID 96 (A): CB 17.740 17.740 17.516 0.224 RESID 97 (D): N 118.094 118.094 118.869 -0.775 RESID 97 (D): HA 4.162 4.162 4.263 -0.101 RESID 97 (D): CA 57.550 57.550 56.827 0.723 RESID 97 (D): CB 43.189 43.189 40.688 2.501 RESID 98 (E): N 120.130 120.130 120.096 0.034 RESID 98 (E): HA 3.828 3.828 4.045 -0.217 RESID 98 (E): CA 58.620 58.620 58.674 -0.054 RESID 98 (E): CB 29.005 29.005 29.379 -0.374 RESID 99 (S): N 112.957 112.957 112.599 0.358 RESID 99 (S): HA 4.021 4.021 4.127 -0.106 RESID 99 (S): CA 58.908 58.908 59.392 -0.484 RESID 99 (S): CB 62.867 62.867 63.222 -0.355 RESID 100 (G): N 108.185 108.185 107.921 0.264 RESID 100 (G): CA 45.374 45.374 45.208 0.166 RESID 101 (I): N 123.259 123.259 120.475 2.784 RESID 101 (I): HA 3.415 3.415 3.668 -0.253 RESID 101 (I): CA 61.293 61.293 62.050 -0.757 RESID 101 (I): CB 37.746 37.746 37.007 0.739 RESID 102 (Q): N 128.828 128.828 127.444 1.384 RESID 102 (Q): HA 3.988 3.988 4.155 -0.167 RESID 102 (Q): CA 56.172 56.172 54.781 1.391 RESID 102 (Q): CB 30.265 30.265 27.852 2.413 RESID 103 (Q): N 121.585 121.585 121.994 -0.409 RESID 103 (Q): HA 5.871 5.871 5.185 0.686 RESID 103 (Q): CA 55.881 55.881 54.050 1.831 RESID 103 (Q): CB 33.253 33.253 31.094 2.159 RESID 104 (F): N 120.327 120.327 121.436 -1.109 RESID 104 (F): HA 5.377 5.377 5.881 -0.504 RESID 104 (F): CA 55.957 55.957 56.124 -0.167 RESID 104 (F): CB 44.324 44.324 44.078 0.246 RESID 105 (I): N 120.427 120.427 117.191 3.236 RESID 105 (I): HA 5.277 5.277 4.969 0.308 RESID 105 (I): CA 59.076 59.076 60.451 -1.375 RESID 105 (I): CB 43.036 43.036 42.455 0.581 RESID 106 (Y): N 123.027 123.027 127.017 -3.990 RESID 106 (Y): HA 5.706 5.706 5.151 0.555 RESID 106 (Y): CA 56.801 56.801 56.996 -0.195 RESID 106 (Y): CB 38.800 38.800 41.891 -3.091 RESID 107 (T): N 124.164 124.164 120.319 3.845 RESID 107 (T): HA 4.737 4.737 4.320 0.417 RESID 107 (T): CA 57.450 57.450 59.648 -2.198 RESID 107 (T): CB 70.580 70.580 70.890 -0.310 RESID 108 (H): CB 29.242 29.242 30.150 -0.908 RESID 109 (K): N 125.156 125.156 119.871 5.285 RESID 109 (K): HA 4.124 4.124 4.137 -0.013 RESID 109 (K): CA 57.887 57.887 56.375 1.512 RESID 109 (K): CB 33.884 33.884 33.822 0.062 RESID 110 (G): N 107.585 107.585 109.595 -2.010 RESID 110 (G): CA 44.252 44.252 44.387 -0.135 RESID 111 (N): N 116.521 116.521 119.197 -2.676 RESID 111 (N): HA 4.577 4.577 4.580 -0.003 RESID 111 (N): CA 55.173 55.173 56.082 -0.909 RESID 111 (N): CB 37.272 37.272 38.692 -1.420 RESID 112 (N): N 119.869 119.869 117.830 2.039 RESID 112 (N): HA 4.578 4.578 4.473 0.105 RESID 112 (N): CA 55.348 55.348 55.532 -0.184 RESID 112 (N): CB 35.821 35.821 38.472 -2.651 RESID 113 (A): N 120.951 120.951 122.866 -1.915 RESID 113 (A): HA 3.547 3.547 3.925 -0.378 RESID 113 (A): CA 55.663 55.663 55.115 0.548 RESID 113 (A): CB 18.456 18.456 17.937 0.519 RESID 114 (F): N 112.128 112.128 117.046 -4.918 RESID 114 (F): HA 3.822 3.822 4.118 -0.296 RESID 114 (F): CA 62.380 62.380 61.867 0.513 RESID 114 (F): CB 38.583 38.583 38.376 0.207 RESID 115 (T): N 114.082 114.082 116.836 -2.754 RESID 115 (T): HA 3.789 3.789 4.005 -0.216 RESID 115 (T): CA 65.689 65.689 67.430 -1.741 RESID 115 (T): CB 68.577 68.577 68.604 -0.027 RESID 116 (I): N 121.065 121.065 122.295 -1.230 RESID 116 (I): HA 3.758 3.758 3.552 0.206 RESID 116 (I): CA 64.654 64.654 65.987 -1.333 RESID 116 (I): CB 38.977 38.977 37.569 1.408 RESID 117 (L): N 116.126 116.126 119.520 -3.394 RESID 117 (L): HA 3.735 3.735 3.910 -0.175 RESID 117 (L): CA 57.642 57.642 58.199 -0.557 RESID 117 (L): CB 41.196 41.196 41.268 -0.072 RESID 118 (K): N 119.753 119.753 119.873 -0.120 RESID 118 (K): HA 4.260 4.260 4.013 0.247 RESID 118 (K): CA 59.008 59.008 59.634 -0.626 RESID 118 (K): CB 32.072 32.072 32.236 -0.164 RESID 119 (D): N 123.294 123.294 119.728 3.566 RESID 119 (D): HA 4.318 4.318 4.460 -0.142 RESID 119 (D): CA 57.456 57.456 56.658 0.798 RESID 119 (D): CB 39.937 39.937 40.957 -1.020 RESID 120 (L): N 116.265 116.265 117.699 -1.434 RESID 120 (L): HA 4.339 4.339 4.223 0.116 RESID 120 (L): CA 54.787 54.787 55.107 -0.320 RESID 120 (L): CB 42.807 42.807 42.349 0.458 RESID 121 (G): N 107.679 107.679 105.497 2.182 RESID 121 (G): CA 46.536 46.536 45.551 0.985 RESID 122 (V): N 106.458 106.458 111.371 -4.913 RESID 122 (V): HA 4.736 4.736 4.568 0.168 RESID 122 (V): CA 59.678 59.678 60.911 -1.233 RESID 122 (V): CB 33.131 33.131 32.761 0.370 RESID 123 (E): N 123.570 123.570 123.222 0.348 RESID 123 (E): HA 3.903 3.903 4.295 -0.392 RESID 123 (E): CA 59.787 59.787 59.553 0.234 RESID 123 (E): CB 28.359 28.359 28.264 0.095 RESID 124 (S): N 111.925 111.925 115.520 -3.595 RESID 124 (S): HA 4.054 4.054 4.145 -0.091 RESID 124 (S): CA 59.945 59.945 60.633 -0.688 RESID 124 (S): CB 62.342 62.342 62.333 0.009 RESID 125 (Y): N 116.799 116.799 117.600 -0.801 RESID 125 (Y): HA 3.901 3.901 4.032 -0.131 RESID 125 (Y): CA 59.927 59.927 59.743 0.184 RESID 125 (Y): CB 37.344 37.344 37.844 -0.500 RESID 126 (F): N 114.900 114.900 116.827 -1.927 RESID 126 (F): HA 4.437 4.437 5.023 -0.586 RESID 126 (F): CA 56.868 56.868 56.412 0.456 RESID 126 (F): CB 40.104 40.104 41.079 -0.975 RESID 127 (T): N 123.007 123.007 116.944 6.063 RESID 127 (T): HA 3.890 3.890 4.129 -0.239 RESID 127 (T): CA 66.202 66.202 64.787 1.415 RESID 127 (T): CB 69.043 69.043 69.223 -0.180 RESID 128 (E): N 116.250 116.250 119.097 -2.847 RESID 128 (E): HA 4.632 4.632 4.802 -0.170 RESID 128 (E): CA 57.061 57.061 55.748 1.313 RESID 128 (E): CB 32.666 32.666 33.127 -0.461 RESID 129 (I): N 127.170 127.170 123.097 4.073 RESID 129 (I): HA 4.182 4.182 4.683 -0.501 RESID 129 (I): CA 61.410 61.410 60.484 0.926 RESID 129 (I): CB 39.038 39.038 39.926 -0.888 RESID 130 (L): N 128.197 128.197 128.438 -0.241 RESID 130 (L): HA 5.085 5.085 4.718 0.367 RESID 130 (L): CA 53.385 53.385 54.189 -0.804 RESID 130 (L): CB 44.029 44.029 42.372 1.657 RESID 131 (T): N 113.134 113.134 109.608 3.526 RESID 131 (T): HA 5.450 5.450 4.812 0.638 RESID 131 (T): CA 59.538 59.538 60.002 -0.464 RESID 131 (T): CB 71.719 71.719 71.111 0.609 RESID 132 (S): N 117.025 117.025 116.412 0.613 RESID 132 (S): HA 4.563 4.563 4.122 0.441 RESID 132 (S): CA 60.584 60.584 60.782 -0.198 RESID 132 (S): CB 62.613 62.613 62.988 -0.375 RESID 133 (Q): N 119.901 119.901 118.624 1.277 RESID 133 (Q): HA 4.420 4.420 4.069 0.351 RESID 133 (Q): CA 55.509 55.509 57.679 -2.170 RESID 133 (Q): CB 29.113 29.113 28.178 0.935 RESID 134 (S): N 115.961 115.961 113.808 2.153 RESID 134 (S): HA 4.290 4.290 3.805 0.485 RESID 134 (S): CA 60.999 60.999 59.093 1.905 RESID 134 (S): CB 63.306 63.306 63.168 0.138 RESID 135 (G): N 106.469 106.469 109.751 -3.282 RESID 135 (G): CA 45.304 45.304 45.203 0.101 RESID 136 (F): N 119.126 119.126 120.188 -1.062 RESID 136 (F): HA 4.720 4.720 4.230 0.490 RESID 136 (F): CA 56.865 56.865 58.240 -1.375 RESID 136 (F): CB 40.494 40.494 38.978 1.516 RESID 137 (V): N 123.508 123.508 119.177 4.331 RESID 137 (V): HA 3.781 3.781 4.030 -0.249 RESID 137 (V): CA 63.511 63.511 63.481 0.030 RESID 137 (V): CB 31.403 31.403 32.413 -1.010 RESID 138 (R): N 125.266 125.266 123.201 2.065 RESID 138 (R): HA 4.088 4.088 4.291 -0.203 RESID 138 (R): CA 56.883 56.883 56.092 0.791 RESID 138 (R): CB 31.299 31.299 30.720 0.579 RESID 140 (P): HA 4.171 4.171 4.419 -0.248 RESID 140 (P): CA 63.902 63.902 63.680 0.222 RESID 140 (P): CB 32.508 32.508 32.472 0.035 RESID 141 (S): N 122.628 122.628 114.923 7.705 RESID 141 (S): HA 4.647 4.647 4.357 0.290 RESID 141 (S): CA 57.046 57.046 57.804 -0.758 RESID 141 (S): CB 63.590 63.590 63.347 0.243 RESID 142 (P): HA 4.530 4.530 4.081 0.449 RESID 142 (P): CA 63.582 63.582 64.534 -0.952 RESID 142 (P): CB 33.353 33.353 31.684 1.669 RESID 143 (E): N 122.858 122.858 119.348 3.510 RESID 143 (E): HA 3.756 3.756 3.753 0.003 RESID 143 (E): CA 61.767 61.767 59.596 2.171 RESID 143 (E): CB 30.363 30.363 28.063 2.300 RESID 144 (A): N 119.464 119.464 119.798 -0.334 RESID 144 (A): HA 2.565 2.565 3.568 -1.003 RESID 144 (A): CA 54.814 54.814 53.878 0.936 RESID 144 (A): CB 18.091 18.091 17.950 0.141 RESID 145 (A): N 115.442 115.442 122.558 -7.116 RESID 145 (A): HA 3.714 3.714 4.041 -0.327 RESID 145 (A): CA 55.010 55.010 54.770 0.240 RESID 145 (A): CB 17.786 17.786 18.291 -0.506 RESID 146 (T): N 114.397 114.397 116.470 -2.073 RESID 146 (T): HA 3.557 3.557 3.837 -0.280 RESID 146 (T): CA 66.495 66.495 67.562 -1.067 RESID 146 (T): CB 68.300 68.300 68.477 -0.177 RESID 147 (Y): N 119.928 119.928 122.353 -2.425 RESID 147 (Y): HA 4.234 4.234 4.029 0.205 RESID 147 (Y): CA 60.170 60.170 62.296 -2.126 RESID 147 (Y): CB 37.540 37.540 38.113 -0.573 RESID 148 (L): N 120.501 120.501 116.845 3.656 RESID 148 (L): HA 3.527 3.527 3.586 -0.059 RESID 148 (L): CA 57.700 57.700 56.847 0.853 RESID 148 (L): CB 42.129 42.129 40.928 1.201 RESID 149 (L): N 117.961 117.961 120.325 -2.364 RESID 149 (L): HA 3.523 3.523 3.977 -0.454 RESID 149 (L): CA 58.605 58.605 57.404 1.201 RESID 149 (L): CB 41.636 41.636 40.837 0.799 RESID 150 (D): N 115.806 115.806 119.272 -3.466 RESID 150 (D): HA 4.273 4.273 4.391 -0.118 RESID 150 (D): CA 56.308 56.308 57.091 -0.783 RESID 150 (D): CB 41.280 41.280 40.562 0.718 RESID 151 (K): N 120.627 120.627 120.290 0.337 RESID 151 (K): HA 3.548 3.548 3.998 -0.450 RESID 151 (K): CA 59.473 59.473 58.502 0.971 RESID 151 (K): CB 32.847 32.847 32.272 0.576 RESID 152 (Y): N 111.882 111.882 116.167 -4.285 RESID 152 (Y): HA 4.338 4.338 4.595 -0.257 RESID 152 (Y): CA 58.205 58.205 57.931 0.274 RESID 152 (Y): CB 37.017 37.017 40.654 -3.637 RESID 153 (Q): N 117.831 117.831 115.137 2.694 RESID 153 (Q): HA 3.935 3.935 3.906 0.029 RESID 153 (Q): CA 56.255 56.255 56.676 -0.421 RESID 153 (Q): CB 25.780 25.780 25.511 0.269 RESID 154 (L): N 117.373 117.373 118.195 -0.822 RESID 154 (L): HA 4.148 4.148 4.407 -0.259 RESID 154 (L): CA 53.615 53.615 54.178 -0.563 RESID 154 (L): CB 41.724 41.724 42.837 -1.113 RESID 155 (N): N 118.564 118.564 118.257 0.307 RESID 155 (N): HA 4.881 4.881 4.839 0.042 RESID 155 (N): CA 51.682 51.682 53.279 -1.597 RESID 155 (N): CB 40.198 40.198 39.856 0.342 RESID 156 (S): N 127.297 127.297 120.284 7.013 RESID 156 (S): HA 3.732 3.732 4.239 -0.507 RESID 156 (S): CA 62.952 62.952 61.391 1.561 RESID 156 (S): CB 62.077 62.077 63.348 -1.271 RESID 157 (D): N 117.391 117.391 118.971 -1.580 RESID 157 (D): HA 4.421 4.421 4.506 -0.085 RESID 157 (D): CA 55.867 55.867 55.949 -0.082 RESID 157 (D): CB 40.399 40.399 40.912 -0.513 RESID 158 (N): N 114.852 114.852 114.861 -0.009 RESID 158 (N): HA 5.069 5.069 5.037 0.032 RESID 158 (N): CA 51.617 51.617 53.518 -1.901 RESID 158 (N): CB 40.756 40.756 39.378 1.378 RESID 159 (T): N 117.228 117.228 116.658 0.570 RESID 159 (T): HA 5.324 5.324 5.218 0.106 RESID 159 (T): CA 62.577 62.577 61.996 0.581 RESID 159 (T): CB 69.772 69.772 70.404 -0.632 RESID 160 (Y): N 124.030 124.030 127.818 -3.788 RESID 160 (Y): HA 4.612 4.612 4.829 -0.217 RESID 160 (Y): CA 55.231 55.231 56.339 -1.108 RESID 160 (Y): CB 40.746 40.746 40.733 0.013 RESID 161 (Y): N 124.249 124.249 125.398 -1.149 RESID 161 (Y): HA 5.806 5.806 4.693 1.113 RESID 161 (Y): CA 56.462 56.462 55.465 0.997 RESID 161 (Y): CB 40.141 40.141 39.098 1.043 RESID 162 (I): N 131.645 131.645 130.381 1.264 RESID 162 (I): HA 4.972 4.972 4.222 0.750 RESID 162 (I): CA 60.034 60.034 60.800 -0.766 RESID 162 (I): CB 37.221 37.221 35.969 1.252 RESID 163 (G): N 109.681 109.681 112.247 -2.566 RESID 163 (G): CA 45.523 45.523 43.764 1.759 RESID 164 (D): N 113.822 113.822 116.795 -2.973 RESID 164 (D): HA 5.064 5.064 5.059 0.005 RESID 164 (D): CA 53.345 53.345 54.018 -0.673 RESID 164 (D): CB 41.876 41.876 43.544 -1.668 RESID 165 (R): N 119.576 119.576 119.806 -0.230 RESID 165 (R): HA 5.091 5.091 4.611 0.480 RESID 165 (R): CA 54.305 54.305 54.620 -0.315 RESID 165 (R): CB 34.387 34.387 33.599 0.788 RESID 166 (T): N 120.316 120.316 116.595 3.721 RESID 166 (T): HA 3.715 3.715 4.181 -0.466 RESID 166 (T): CA 66.995 66.995 65.696 1.299 RESID 166 (T): CB 67.943 67.943 68.548 -0.605 RESID 167 (L): N 120.408 120.408 120.163 0.245 RESID 167 (L): HA 4.106 4.106 4.410 -0.304 RESID 167 (L): CA 57.541 57.541 57.071 0.470 RESID 167 (L): CB 42.120 42.120 41.378 0.742 RESID 168 (D): N 118.800 118.800 118.701 0.099 RESID 168 (D): HA 4.431 4.431 4.613 -0.182 RESID 168 (D): CA 57.240 57.240 57.300 -0.060 RESID 168 (D): CB 40.862 40.862 40.157 0.705 RESID 169 (V): N 119.820 119.820 119.067 0.753 RESID 169 (V): HA 3.620 3.620 3.920 -0.300 RESID 169 (V): CA 65.980 65.980 64.910 1.069 RESID 169 (V): CB 31.171 31.171 31.468 -0.297 RESID 170 (E): N 118.557 118.557 120.511 -1.954 RESID 170 (E): HA 3.749 3.749 3.986 -0.237 RESID 170 (E): CA 59.353 59.353 59.098 0.255 RESID 170 (E): CB 29.208 29.208 29.378 -0.170 RESID 171 (F): N 119.706 119.706 121.820 -2.114 RESID 171 (F): HA 4.400 4.400 4.065 0.335 RESID 171 (F): CA 59.306 59.306 61.778 -2.472 RESID 171 (F): CB 39.393 39.393 38.921 0.472 RESID 172 (A): N 123.752 123.752 121.499 2.253 RESID 172 (A): HA 3.343 3.343 3.652 -0.309 RESID 172 (A): CA 54.638 54.638 55.358 -0.720 RESID 172 (A): CB 18.505 18.505 18.212 0.293 RESID 173 (Q): N 118.543 118.543 118.063 0.480 RESID 173 (Q): HA 3.263 3.263 3.465 -0.202 RESID 173 (Q): CA 58.850 58.850 58.190 0.660 RESID 173 (Q): CB 27.690 27.690 28.357 -0.667 RESID 174 (N): N 118.639 118.639 117.048 1.591 RESID 174 (N): HA 4.259 4.259 4.457 -0.198 RESID 174 (N): CA 54.632 54.632 55.529 -0.897 RESID 174 (N): CB 37.060 37.060 38.599 -1.539 RESID 175 (S): N 113.373 113.373 114.738 -1.365 RESID 175 (S): HA 4.065 4.065 4.201 -0.136 RESID 175 (S): CA 58.692 58.692 60.617 -1.925 RESID 175 (S): CB 63.575 63.575 63.958 -0.383 RESID 176 (G): N 109.599 109.599 109.843 -0.244 RESID 176 (G): CA 45.692 45.692 45.584 0.108 RESID 177 (I): N 110.604 110.604 112.904 -2.300 RESID 177 (I): HA 5.041 5.041 5.002 0.039 RESID 177 (I): CA 58.893 58.893 58.978 -0.085 RESID 177 (I): CB 38.635 38.635 40.706 -2.071 RESID 178 (Q): N 117.813 117.813 117.240 0.573 RESID 178 (Q): HA 4.319 4.319 4.746 -0.427 RESID 178 (Q): CA 54.267 54.267 54.115 0.152 RESID 178 (Q): CB 31.266 31.266 29.835 1.431 RESID 179 (S): N 113.682 113.682 114.603 -0.921 RESID 179 (S): HA 5.601 5.601 5.459 0.142 RESID 179 (S): CA 55.517 55.517 57.310 -1.793 RESID 179 (S): CB 64.547 64.547 66.003 -1.456 RESID 180 (I): N 130.824 130.824 124.724 6.100 RESID 180 (I): HA 4.904 4.904 4.745 0.159 RESID 180 (I): CA 60.730 60.730 60.408 0.322 RESID 180 (I): CB 39.280 39.280 39.689 -0.409 RESID 181 (N): N 125.980 125.980 123.763 2.217 RESID 181 (N): HA 5.671 5.671 5.443 0.228 RESID 181 (N): CA 51.075 51.075 50.773 0.302 RESID 181 (N): CB 43.432 43.432 41.664 1.768 RESID 182 (F): N 123.613 123.613 119.041 4.572 RESID 182 (F): HA 5.109 5.109 4.585 0.524 RESID 182 (F): CA 59.022 59.022 61.216 -2.194 RESID 182 (F): CB 40.331 40.331 39.640 0.691 RESID 183 (L): N 122.398 122.398 113.911 8.487 RESID 183 (L): HA 4.400 4.400 4.625 -0.225 RESID 183 (L): CA 53.821 53.821 52.559 1.262 RESID 183 (L): CB 42.719 42.719 42.871 -0.152 RESID 184 (E): N 116.574 116.574 119.394 -2.820 RESID 184 (E): HA 3.940 3.940 4.374 -0.434 RESID 184 (E): CA 55.430 55.430 56.943 -1.513 RESID 184 (E): CB 30.780 30.780 30.277 0.503 RESID 185 (S): N 114.820 114.820 116.274 -1.454 RESID 185 (S): HA 4.601 4.601 4.822 -0.221 RESID 185 (S): CA 56.629 56.629 56.382 0.247 RESID 185 (S): CB 64.665 64.665 64.815 -0.150 RESID 186 (T): N 115.455 115.455 116.388 -0.933 RESID 186 (T): HA 4.152 4.152 4.458 -0.306 RESID 186 (T): CA 62.539 62.539 62.608 -0.069 RESID 186 (T): CB 68.705 68.705 68.271 0.434 RESID 187 (Y): N 123.322 123.322 122.375 0.947 RESID 187 (Y): HA 4.615 4.615 4.641 -0.026 RESID 187 (Y): CA 56.240 56.240 56.740 -0.500 RESID 187 (Y): CB 37.176 37.176 42.512 -5.336 RESID 188 (E): N 133.693 133.693 123.644 10.049 RESID 188 (E): HA 3.800 3.800 4.123 -0.323 RESID 188 (E): CA 58.389 58.389 57.451 0.938 RESID 188 (E): CB 28.479 28.479 29.451 -0.972 RESID 189 (G): CA 45.383 45.383 44.918 0.465 RESID 190 (N): N 117.760 117.760 119.011 -1.251 RESID 190 (N): HA 5.371 5.371 5.000 0.371 RESID 190 (N): CA 52.942 52.942 51.514 1.428 RESID 190 (N): CB 42.010 42.010 39.313 2.697 RESID 191 (H): N 125.920 125.920 126.791 -0.871 RESID 191 (H): HA 4.436 4.436 4.751 -0.315 RESID 191 (H): CA 54.051 54.051 55.550 -1.500 RESID 191 (H): CB 28.771 28.771 30.335 -1.564 RESID 192 (R): N 125.626 125.626 125.439 0.187 RESID 192 (R): HA 5.029 5.029 4.680 0.349 RESID 192 (R): CA 55.781 55.781 57.093 -1.312 RESID 192 (R): CB 30.357 30.357 30.950 -0.593 RESID 193 (I): N 120.996 120.996 116.962 4.034 RESID 193 (I): HA 4.508 4.508 5.083 -0.575 RESID 193 (I): CA 59.286 59.286 58.544 0.742 RESID 193 (I): CB 41.468 41.468 41.084 0.384 RESID 194 (Q): N 116.823 116.823 119.194 -2.371 RESID 194 (Q): HA 4.619 4.619 4.817 -0.198 RESID 194 (Q): CA 55.862 55.862 55.089 0.773 RESID 194 (Q): CB 30.379 30.379 30.321 0.058 RESID 195 (A): N 121.893 121.893 121.002 0.891 RESID 195 (A): HA 4.649 4.649 4.812 -0.163 RESID 195 (A): CA 50.744 50.744 51.492 -0.748 RESID 195 (A): CB 21.711 21.711 20.483 1.228 RESID 196 (L): N 122.418 122.418 120.011 2.407 RESID 196 (L): HA 3.931 3.931 4.218 -0.287 RESID 196 (L): CA 58.151 58.151 56.847 1.304 RESID 196 (L): CB 40.945 40.945 42.108 -1.163 RESID 197 (A): N 117.953 117.953 119.668 -1.715 RESID 197 (A): HA 3.933 3.933 4.307 -0.374 RESID 197 (A): CA 53.997 53.997 53.987 0.010 RESID 197 (A): CB 18.263 18.263 18.367 -0.104 RESID 198 (D): N 115.994 115.994 119.452 -3.458 RESID 198 (D): HA 4.177 4.177 4.308 -0.131 RESID 198 (D): CA 55.874 55.874 56.211 -0.337 RESID 198 (D): CB 41.095 41.095 40.529 0.566 RESID 199 (I): N 120.350 120.350 117.826 2.524 RESID 199 (I): HA 3.184 3.184 3.632 -0.448 RESID 199 (I): CA 66.489 66.489 64.680 1.808 RESID 199 (I): CB 37.038 37.038 37.956 -0.918 RESID 200 (S): N 111.475 111.475 115.179 -3.704 RESID 200 (S): HA 2.845 2.845 3.335 -0.490 RESID 200 (S): CA 60.718 60.718 60.877 -0.160 RESID 200 (S): CB 60.653 60.653 61.949 -1.296 RESID 201 (R): N 119.614 119.614 121.022 -1.408 RESID 201 (R): HA 3.981 3.981 3.977 0.004 RESID 201 (R): CA 57.621 57.621 58.685 -1.064 RESID 201 (R): CB 29.644 29.644 29.889 -0.245 RESID 202 (I): N 119.347 119.347 118.738 0.609 RESID 202 (I): HA 3.388 3.388 3.568 -0.180 RESID 202 (I): CA 64.107 64.107 64.051 0.056 RESID 202 (I): CB 37.519 37.519 37.616 -0.097 RESID 203 (F): N 115.479 115.479 113.850 1.629 RESID 203 (F): HA 4.260 4.260 4.665 -0.405 RESID 203 (F): CA 58.686 58.686 57.783 0.902 RESID 203 (F): CB 40.070 40.070 39.321 0.749 RESID 204 (E): N 120.316 120.316 118.056 2.260 RESID 204 (E): HA 4.385 4.385 4.520 -0.135 RESID 204 (E): CA 56.706 56.706 55.211 1.495 RESID 204 (E): CB 30.363 30.363 30.434 -0.071 RESID 205 (T): N 114.855 114.855 113.960 0.895 RESID 205 (T): HA 4.308 4.308 3.927 0.381 RESID 205 (T): CA 61.673 61.673 63.346 -1.673 RESID 205 (T): CB 69.606 69.606 67.519 2.087 N HA C CA CB H RESID 3 (K): 0.196 0.307 ----- -0.141 0.607 ----- RESID 4 (T): 9.727 0.450 ----- -0.572 0.962 ----- RESID 5 (A): 0.864 0.243 ----- -0.391 1.548 ----- RESID 6 (F): 2.532 -0.146 ----- -4.251 -3.363 ----- RESID 7 (I): 3.708 -0.421 ----- -1.171 -2.437 ----- RESID 8 (W): 1.816 -0.879 ----- 1.802 -2.852 ----- RESID 9 (D): 1.466 -0.139 ----- 0.952 -1.742 ----- RESID 10 (L): ----- ----- ----- ----- 1.252 ----- RESID 11 (D): ----- -0.380 ----- 0.835 -1.079 ----- RESID 12 (G): 8.839 ----- ----- 0.497 ----- ----- RESID 13 (T): 0.454 -0.066 ----- -0.236 -0.536 ----- RESID 14 (L): -3.497 -0.261 ----- 0.481 1.596 ----- RESID 15 (L): -2.187 -0.026 ----- 0.016 0.255 ----- RESID 16 (D): 6.186 0.490 ----- -1.179 -1.324 ----- RESID 17 (S): -1.863 0.502 ----- -1.932 1.191 ----- RESID 18 (Y): -0.017 0.083 ----- 3.045 -0.196 ----- RESID 19 (E): -1.309 0.077 ----- 0.432 -1.164 ----- RESID 20 (A): 3.803 -0.311 ----- 0.626 -0.094 ----- RESID 21 (I): 0.028 -0.273 ----- -0.323 0.183 ----- RESID 22 (L): -0.040 -0.020 ----- -0.176 -1.335 ----- RESID 23 (S): 2.203 -0.057 ----- 0.888 -0.449 ----- RESID 24 (G): 1.961 ----- ----- 0.862 ----- ----- RESID 25 (I): 2.720 -0.484 ----- 1.571 -0.675 ----- RESID 26 (E): 2.243 -0.355 ----- 0.028 0.183 ----- RESID 27 (E): 0.411 -0.134 ----- 0.162 0.551 ----- RESID 28 (T): 0.542 -0.434 ----- 1.149 -0.592 ----- RESID 29 (F): 0.767 -0.043 ----- -0.558 -2.941 ----- RESID 30 (A): -0.162 0.110 ----- -0.341 -0.679 ----- RESID 31 (Q): -0.997 -0.215 ----- 0.036 -0.977 ----- RESID 32 (F): -2.317 -0.099 ----- 0.434 0.584 ----- RESID 33 (S): -3.993 -0.243 ----- -0.595 -0.693 ----- RESID 34 (I): -0.613 -0.557 ----- 0.114 -1.039 ----- RESID 35 (P): ----- -0.332 ----- 1.041 -0.155 ----- RESID 36 (Y): 0.774 -0.033 ----- -0.509 1.294 ----- RESID 37 (D): 2.357 -0.234 ----- -1.506 1.010 ----- RESID 38 (K): 1.010 -0.239 ----- 1.276 1.015 ----- RESID 39 (E): -3.686 0.024 ----- -1.080 -0.761 ----- RESID 40 (K): 1.952 -0.071 ----- -0.758 0.291 ----- RESID 41 (V): 2.510 -0.324 ----- 1.692 -0.198 ----- RESID 42 (R): 0.017 -0.372 ----- 0.266 0.413 ----- RESID 43 (E): -4.001 -0.164 ----- -0.204 0.076 ----- RESID 44 (F): -0.658 -0.242 ----- 0.319 0.249 ----- RESID 45 (I): -1.765 -0.212 ----- 1.170 0.945 ----- RESID 46 (F): -1.042 -0.010 ----- -1.306 -1.264 ----- RESID 47 (K): 2.128 0.006 ----- -1.143 0.705 ----- RESID 48 (Y): 4.026 0.073 ----- -0.310 -4.393 ----- RESID 49 (S): -2.361 -0.141 ----- 2.399 -1.112 ----- RESID 50 (V): ----- -0.083 ----- 0.525 0.370 ----- RESID 51 (Q): 0.512 -0.163 ----- -0.169 -0.592 ----- RESID 52 (D): -4.828 -0.153 ----- -0.118 0.059 ----- RESID 53 (L): 0.361 0.438 ----- -0.551 -0.597 ----- RESID 54 (L): -1.985 0.058 ----- -0.304 -1.519 ----- RESID 55 (V): -0.585 -0.105 ----- 0.025 1.107 ----- RESID 56 (R): 0.251 0.025 ----- -0.470 0.418 ----- RESID 57 (V): -3.628 0.289 ----- -1.163 0.123 ----- RESID 58 (A): 0.582 -0.148 ----- 0.181 -0.368 ----- RESID 59 (E): 0.705 -0.075 ----- 0.455 -0.646 ----- RESID 60 (D): 0.347 -0.213 ----- 1.179 -0.626 ----- RESID 61 (R): -4.826 -0.255 ----- 0.162 -1.243 ----- RESID 62 (N): -0.630 -0.464 ----- 1.064 -1.651 ----- RESID 63 (L): -1.742 -0.180 ----- -0.774 0.540 ----- RESID 64 (D): 0.209 -0.222 ----- -0.213 -2.713 ----- RESID 65 (V): 3.596 -0.378 ----- 0.427 -0.863 ----- RESID 66 (E): -0.036 0.039 ----- -0.957 -0.030 ----- RESID 67 (V): 0.190 -0.168 ----- -0.213 -0.048 ----- RESID 68 (L): -2.751 -0.240 ----- 0.056 0.676 ----- RESID 69 (N): -2.129 -0.180 ----- -0.472 0.243 ----- RESID 70 (Q): 1.689 -0.092 ----- 0.015 -0.898 ----- RESID 71 (V): 1.101 -0.223 ----- 0.565 0.523 ----- RESID 72 (R): 1.404 -0.210 ----- 0.856 0.043 ----- RESID 73 (A): -0.211 -0.278 ----- 0.332 -0.939 ----- RESID 74 (Q): -3.002 -0.063 ----- 0.058 1.949 ----- RESID 75 (S): -2.544 -0.794 ----- 2.071 -0.790 ----- RESID 76 (L): 5.013 0.053 ----- -0.573 -0.316 ----- RESID 77 (A): 2.943 -0.019 ----- -0.585 0.214 ----- RESID 78 (E): -1.516 -0.511 ----- -0.045 0.117 ----- RESID 79 (K): 1.839 -0.253 ----- 0.381 0.085 ----- RESID 80 (N): -1.512 -0.117 ----- -1.191 -1.361 ----- RESID 81 (A): 0.056 -0.133 ----- -0.167 -0.527 ----- RESID 82 (Q): -0.353 -0.156 ----- 0.534 -0.879 ----- RESID 83 (V): 6.273 -0.084 ----- 0.849 -1.664 ----- RESID 84 (V): -1.029 0.120 ----- -0.897 0.994 ----- RESID 85 (L): -2.645 0.026 ----- 0.131 1.150 ----- RESID 86 (M): 1.101 0.171 ----- -2.089 -0.479 ----- RESID 87 (P): ----- -0.094 ----- 0.613 0.943 ----- RESID 88 (G): 0.387 ----- ----- -0.981 ----- ----- RESID 89 (A): -1.379 -0.475 ----- 1.775 1.755 ----- RESID 90 (R): -1.646 -0.293 ----- 2.395 -0.054 ----- RESID 91 (E): -2.497 -0.098 ----- 0.967 -1.254 ----- RESID 92 (V): 1.709 0.153 ----- -0.115 -0.992 ----- RESID 93 (L): 2.120 0.344 ----- 0.115 1.531 ----- RESID 94 (A): -2.162 -0.378 ----- 0.232 -0.040 ----- RESID 95 (W): -0.369 -0.108 ----- -0.371 -1.488 ----- RESID 96 (A): 5.548 -0.187 ----- 0.509 0.224 ----- RESID 97 (D): -0.775 -0.101 ----- 0.723 2.501 ----- RESID 98 (E): 0.034 -0.217 ----- -0.054 -0.374 ----- RESID 99 (S): 0.358 -0.106 ----- -0.484 -0.355 ----- RESID 100 (G): 0.264 ----- ----- 0.166 ----- ----- RESID 101 (I): 2.784 -0.253 ----- -0.757 0.739 ----- RESID 102 (Q): 1.384 -0.167 ----- 1.391 2.413 ----- RESID 103 (Q): -0.409 0.686 ----- 1.831 2.159 ----- RESID 104 (F): -1.109 -0.504 ----- -0.167 0.246 ----- RESID 105 (I): 3.236 0.308 ----- -1.375 0.581 ----- RESID 106 (Y): -3.990 0.555 ----- -0.195 -3.091 ----- RESID 107 (T): 3.845 0.417 ----- -2.198 -0.310 ----- RESID 108 (H): ----- ----- ----- ----- -0.908 ----- RESID 109 (K): 5.285 -0.013 ----- 1.512 0.062 ----- RESID 110 (G): -2.010 ----- ----- -0.135 ----- ----- RESID 111 (N): -2.676 -0.003 ----- -0.909 -1.420 ----- RESID 112 (N): 2.039 0.105 ----- -0.184 -2.651 ----- RESID 113 (A): -1.915 -0.378 ----- 0.548 0.519 ----- RESID 114 (F): -4.918 -0.296 ----- 0.513 0.207 ----- RESID 115 (T): -2.754 -0.216 ----- -1.741 -0.027 ----- RESID 116 (I): -1.230 0.206 ----- -1.333 1.408 ----- RESID 117 (L): -3.394 -0.175 ----- -0.557 -0.072 ----- RESID 118 (K): -0.120 0.247 ----- -0.626 -0.164 ----- RESID 119 (D): 3.566 -0.142 ----- 0.798 -1.020 ----- RESID 120 (L): -1.434 0.116 ----- -0.320 0.458 ----- RESID 121 (G): 2.182 ----- ----- 0.985 ----- ----- RESID 122 (V): -4.913 0.168 ----- -1.233 0.370 ----- RESID 123 (E): 0.348 -0.392 ----- 0.234 0.095 ----- RESID 124 (S): -3.595 -0.091 ----- -0.688 0.009 ----- RESID 125 (Y): -0.801 -0.131 ----- 0.184 -0.500 ----- RESID 126 (F): -1.927 -0.586 ----- 0.456 -0.975 ----- RESID 127 (T): 6.063 -0.239 ----- 1.415 -0.180 ----- RESID 128 (E): -2.847 -0.170 ----- 1.313 -0.461 ----- RESID 129 (I): 4.073 -0.501 ----- 0.926 -0.888 ----- RESID 130 (L): -0.241 0.367 ----- -0.804 1.657 ----- RESID 131 (T): 3.526 0.638 ----- -0.464 0.609 ----- RESID 132 (S): 0.613 0.441 ----- -0.198 -0.375 ----- RESID 133 (Q): 1.277 0.351 ----- -2.170 0.935 ----- RESID 134 (S): 2.153 0.485 ----- 1.905 0.138 ----- RESID 135 (G): -3.282 ----- ----- 0.101 ----- ----- RESID 136 (F): -1.062 0.490 ----- -1.375 1.516 ----- RESID 137 (V): 4.331 -0.249 ----- 0.030 -1.010 ----- RESID 138 (R): 2.065 -0.203 ----- 0.791 0.579 ----- RESID 140 (P): ----- -0.248 ----- 0.222 0.035 ----- RESID 141 (S): 7.705 0.290 ----- -0.758 0.243 ----- RESID 142 (P): ----- 0.449 ----- -0.952 1.669 ----- RESID 143 (E): 3.510 0.003 ----- 2.171 2.300 ----- RESID 144 (A): -0.334 -1.003 ----- 0.936 0.141 ----- RESID 145 (A): -7.116 -0.327 ----- 0.240 -0.506 ----- RESID 146 (T): -2.073 -0.280 ----- -1.067 -0.177 ----- RESID 147 (Y): -2.425 0.205 ----- -2.126 -0.573 ----- RESID 148 (L): 3.656 -0.059 ----- 0.853 1.201 ----- RESID 149 (L): -2.364 -0.454 ----- 1.201 0.799 ----- RESID 150 (D): -3.466 -0.118 ----- -0.783 0.718 ----- RESID 151 (K): 0.337 -0.450 ----- 0.971 0.576 ----- RESID 152 (Y): -4.285 -0.257 ----- 0.274 -3.637 ----- RESID 153 (Q): 2.694 0.029 ----- -0.421 0.269 ----- RESID 154 (L): -0.822 -0.259 ----- -0.563 -1.113 ----- RESID 155 (N): 0.307 0.042 ----- -1.597 0.342 ----- RESID 156 (S): 7.013 -0.507 ----- 1.561 -1.271 ----- RESID 157 (D): -1.580 -0.085 ----- -0.082 -0.513 ----- RESID 158 (N): -0.009 0.032 ----- -1.901 1.378 ----- RESID 159 (T): 0.570 0.106 ----- 0.581 -0.632 ----- RESID 160 (Y): -3.788 -0.217 ----- -1.108 0.013 ----- RESID 161 (Y): -1.149 1.113 ----- 0.997 1.043 ----- RESID 162 (I): 1.264 0.750 ----- -0.766 1.252 ----- RESID 163 (G): -2.566 ----- ----- 1.759 ----- ----- RESID 164 (D): -2.973 0.005 ----- -0.673 -1.668 ----- RESID 165 (R): -0.230 0.480 ----- -0.315 0.788 ----- RESID 166 (T): 3.721 -0.466 ----- 1.299 -0.605 ----- RESID 167 (L): 0.245 -0.304 ----- 0.470 0.742 ----- RESID 168 (D): 0.099 -0.182 ----- -0.060 0.705 ----- RESID 169 (V): 0.753 -0.300 ----- 1.069 -0.297 ----- RESID 170 (E): -1.954 -0.237 ----- 0.255 -0.170 ----- RESID 171 (F): -2.114 0.335 ----- -2.472 0.472 ----- RESID 172 (A): 2.253 -0.309 ----- -0.720 0.293 ----- RESID 173 (Q): 0.480 -0.202 ----- 0.660 -0.667 ----- RESID 174 (N): 1.591 -0.198 ----- -0.897 -1.539 ----- RESID 175 (S): -1.365 -0.136 ----- -1.925 -0.383 ----- RESID 176 (G): -0.244 ----- ----- 0.108 ----- ----- RESID 177 (I): -2.300 0.039 ----- -0.085 -2.071 ----- RESID 178 (Q): 0.573 -0.427 ----- 0.152 1.431 ----- RESID 179 (S): -0.921 0.142 ----- -1.793 -1.456 ----- RESID 180 (I): 6.100 0.159 ----- 0.322 -0.409 ----- RESID 181 (N): 2.217 0.228 ----- 0.302 1.768 ----- RESID 182 (F): 4.572 0.524 ----- -2.194 0.691 ----- RESID 183 (L): 8.487 -0.225 ----- 1.262 -0.152 ----- RESID 184 (E): -2.820 -0.434 ----- -1.513 0.503 ----- RESID 185 (S): -1.454 -0.221 ----- 0.247 -0.150 ----- RESID 186 (T): -0.933 -0.306 ----- -0.069 0.434 ----- RESID 187 (Y): 0.947 -0.026 ----- -0.500 -5.336 ----- RESID 188 (E): 10.049 -0.323 ----- 0.938 -0.972 ----- RESID 189 (G): ----- ----- ----- 0.465 ----- ----- RESID 190 (N): -1.251 0.371 ----- 1.428 2.697 ----- RESID 191 (H): -0.871 -0.315 ----- -1.500 -1.564 ----- RESID 192 (R): 0.187 0.349 ----- -1.312 -0.593 ----- RESID 193 (I): 4.034 -0.575 ----- 0.742 0.384 ----- RESID 194 (Q): -2.371 -0.198 ----- 0.773 0.058 ----- RESID 195 (A): 0.891 -0.163 ----- -0.748 1.228 ----- RESID 196 (L): 2.407 -0.287 ----- 1.304 -1.163 ----- RESID 197 (A): -1.715 -0.374 ----- 0.010 -0.104 ----- RESID 198 (D): -3.458 -0.131 ----- -0.337 0.566 ----- RESID 199 (I): 2.524 -0.448 ----- 1.808 -0.918 ----- RESID 200 (S): -3.704 -0.490 ----- -0.160 -1.296 ----- RESID 201 (R): -1.408 0.004 ----- -1.064 -0.245 ----- RESID 202 (I): 0.609 -0.180 ----- 0.056 -0.097 ----- RESID 203 (F): 1.629 -0.405 ----- 0.902 0.749 ----- RESID 204 (E): 2.260 -0.135 ----- 1.495 -0.071 ----- RESID 205 (T): 0.895 0.381 ----- -1.673 2.087 ----- DATA CS_STAT_INFO N RMS: 2.888 ppm Count: 194 Average Difference: -0.269 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 202 Average Difference: 0.088 +/- 0.310 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: 1.055 ppm Count: 201 Average Difference: -0.008 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 193 Average Difference: 0.143 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.626 -0.812 RESID 2 (Q): HA 4.247 4.247 4.297 -0.050 RESID 2 (Q): CA 55.830 55.830 55.762 0.068 RESID 2 (Q): CB 29.136 29.136 29.903 -0.767 RESID 3 (K): N 122.403 122.403 120.730 1.673 RESID 3 (K): HA 4.184 4.184 4.123 0.061 RESID 3 (K): CA 56.803 56.803 57.055 -0.252 RESID 3 (K): CB 32.088 32.088 31.514 0.574 RESID 4 (T): N 122.564 122.564 119.255 3.309 RESID 4 (T): HA 5.060 5.060 5.019 0.041 RESID 4 (T): CA 62.390 62.390 61.126 1.264 RESID 4 (T): CB 70.750 70.750 71.958 -1.208 RESID 5 (A): N 127.062 127.062 125.024 2.038 RESID 5 (A): HA 5.577 5.577 5.300 0.277 RESID 5 (A): CA 50.324 50.324 50.411 -0.087 RESID 5 (A): CB 24.441 24.441 22.556 1.885 RESID 6 (F): N 121.363 121.363 119.988 1.375 RESID 6 (F): HA 5.576 5.576 5.676 -0.100 RESID 6 (F): CA 51.706 51.706 55.573 -3.867 RESID 6 (F): CB 41.224 41.224 44.039 -2.815 RESID 7 (I): N 123.065 123.065 119.675 3.390 RESID 7 (I): HA 4.560 4.560 5.133 -0.573 RESID 7 (I): CA 59.953 59.953 60.764 -0.811 RESID 7 (I): CB 39.488 39.488 42.605 -3.117 RESID 8 (W): N 127.163 127.163 124.682 2.481 RESID 8 (W): HA 4.349 4.349 4.857 -0.508 RESID 8 (W): CA 58.419 58.419 56.410 2.009 RESID 8 (W): CB 30.679 30.679 33.120 -2.441 RESID 9 (D): N 119.770 119.770 118.597 1.173 RESID 9 (D): HA 5.008 5.008 5.311 -0.303 RESID 9 (D): CA 52.650 52.650 52.005 0.645 RESID 9 (D): CB 42.458 42.458 44.605 -2.147 RESID 10 (L): CB 44.069 44.069 42.267 1.802 RESID 11 (D): HA 4.170 4.170 4.683 -0.513 RESID 11 (D): CA 57.210 57.210 55.407 1.803 RESID 11 (D): CB 40.580 40.580 41.909 -1.329 RESID 12 (G): N 113.460 113.460 104.659 8.801 RESID 12 (G): CA 45.817 45.817 45.502 0.315 RESID 13 (T): N 114.900 114.900 114.341 0.559 RESID 13 (T): HA 4.280 4.280 4.411 -0.131 RESID 13 (T): CA 64.702 64.702 64.411 0.291 RESID 13 (T): CB 68.325 68.325 69.374 -1.050 RESID 14 (L): N 115.127 115.127 119.784 -4.657 RESID 14 (L): HA 4.319 4.319 4.639 -0.320 RESID 14 (L): CA 55.551 55.551 54.028 1.523 RESID 14 (L): CB 45.022 45.022 43.818 1.204 RESID 15 (L): N 114.497 114.497 113.628 0.869 RESID 15 (L): HA 4.555 4.555 5.152 -0.597 RESID 15 (L): CA 52.747 52.747 52.040 0.707 RESID 15 (L): CB 43.387 43.387 44.042 -0.655 RESID 16 (D): N 124.003 124.003 118.851 5.152 RESID 16 (D): HA 4.981 4.981 4.682 0.299 RESID 16 (D): CA 52.322 52.322 53.734 -1.412 RESID 16 (D): CB 39.475 39.475 40.363 -0.888 RESID 17 (S): N 114.347 114.347 115.856 -1.509 RESID 17 (S): HA 4.745 4.745 4.636 0.109 RESID 17 (S): CA 57.390 57.390 56.494 0.896 RESID 17 (S): CB 63.756 63.756 63.258 0.498 RESID 18 (Y): N 122.052 122.052 122.202 -0.150 RESID 18 (Y): HA 4.213 4.213 4.075 0.138 RESID 18 (Y): CA 63.037 63.037 60.344 2.693 RESID 18 (Y): CB 36.913 36.913 38.016 -1.103 RESID 19 (E): N 118.110 118.110 119.130 -1.020 RESID 19 (E): HA 4.022 4.022 3.866 0.156 RESID 19 (E): CA 59.617 59.617 59.506 0.111 RESID 19 (E): CB 28.225 28.225 29.405 -1.180 RESID 20 (A): N 123.891 123.891 122.438 1.453 RESID 20 (A): HA 3.855 3.855 4.053 -0.198 RESID 20 (A): CA 55.197 55.197 55.092 0.105 RESID 20 (A): CB 18.324 18.324 18.331 -0.007 RESID 21 (I): N 119.273 119.273 119.993 -0.720 RESID 21 (I): HA 3.585 3.585 3.629 -0.044 RESID 21 (I): CA 64.297 64.297 65.546 -1.248 RESID 21 (I): CB 38.337 38.337 37.811 0.526 RESID 22 (L): N 121.307 121.307 118.862 2.445 RESID 22 (L): HA 3.875 3.875 3.959 -0.084 RESID 22 (L): CA 58.470 58.470 58.119 0.351 RESID 22 (L): CB 39.871 39.871 40.816 -0.945 RESID 23 (S): N 116.237 116.237 114.763 1.474 RESID 23 (S): HA 4.085 4.085 4.130 -0.045 RESID 23 (S): CA 62.551 62.551 61.675 0.876 RESID 23 (S): CB 62.334 62.334 62.737 -0.403 RESID 24 (G): N 109.813 109.813 110.289 -0.476 RESID 24 (G): CA 46.744 46.744 47.486 -0.743 RESID 25 (I): N 125.721 125.721 121.613 4.108 RESID 25 (I): HA 3.208 3.208 3.992 -0.784 RESID 25 (I): CA 65.163 65.163 63.767 1.396 RESID 25 (I): CB 36.781 36.781 38.079 -1.298 RESID 26 (E): N 122.409 122.409 122.018 0.391 RESID 26 (E): HA 2.424 2.424 3.011 -0.587 RESID 26 (E): CA 59.967 59.967 60.068 -0.101 RESID 26 (E): CB 28.857 28.857 28.779 0.079 RESID 27 (E): N 118.448 118.448 116.808 1.640 RESID 27 (E): HA 3.916 3.916 4.149 -0.233 RESID 27 (E): CA 59.390 59.390 58.681 0.709 RESID 27 (E): CB 29.837 29.837 29.544 0.293 RESID 28 (T): N 117.810 117.810 116.722 1.088 RESID 28 (T): HA 3.778 3.778 4.214 -0.436 RESID 28 (T): CA 67.418 67.418 66.018 1.400 RESID 28 (T): CB 68.057 68.057 69.063 -1.006 RESID 29 (F): N 121.353 121.353 122.178 -0.825 RESID 29 (F): HA 4.223 4.223 4.188 0.035 RESID 29 (F): CA 59.329 59.329 61.623 -2.294 RESID 29 (F): CB 34.988 34.988 38.480 -3.493 RESID 30 (A): N 121.612 121.612 119.911 1.701 RESID 30 (A): HA 4.190 4.190 4.090 0.100 RESID 30 (A): CA 55.066 55.066 55.021 0.045 RESID 30 (A): CB 17.523 17.523 18.078 -0.555 RESID 31 (Q): N 117.110 117.110 118.255 -1.145 RESID 31 (Q): HA 3.850 3.850 4.095 -0.245 RESID 31 (Q): CA 58.169 58.169 57.859 0.310 RESID 31 (Q): CB 27.732 27.732 28.906 -1.174 RESID 32 (F): N 114.473 114.473 116.502 -2.029 RESID 32 (F): HA 4.551 4.551 4.674 -0.123 RESID 32 (F): CA 57.540 57.540 57.440 0.100 RESID 32 (F): CB 40.387 40.387 39.654 0.733 RESID 33 (S): N 113.652 113.652 116.326 -2.674 RESID 33 (S): HA 3.925 3.925 4.121 -0.196 RESID 33 (S): CA 58.846 58.846 59.493 -0.647 RESID 33 (S): CB 61.052 61.052 61.705 -0.653 RESID 34 (I): N 122.257 122.257 121.757 0.500 RESID 34 (I): HA 3.970 3.970 4.526 -0.556 RESID 34 (I): CA 58.227 58.227 58.373 -0.146 RESID 34 (I): CB 39.020 39.020 38.782 0.238 RESID 35 (P): HA 4.158 4.158 4.477 -0.319 RESID 35 (P): CA 63.986 63.986 62.641 1.345 RESID 35 (P): CB 31.901 31.901 31.136 0.765 RESID 36 (Y): N 125.280 125.280 127.280 -2.000 RESID 36 (Y): HA 4.652 4.652 4.011 0.641 RESID 36 (Y): CA 57.238 57.238 58.676 -1.438 RESID 36 (Y): CB 41.453 41.453 39.429 2.024 RESID 37 (D): N 130.120 130.120 122.907 7.213 RESID 37 (D): HA 4.441 4.441 4.638 -0.197 RESID 37 (D): CA 51.992 51.992 52.871 -0.879 RESID 37 (D): CB 42.016 42.016 40.767 1.249 RESID 38 (K): N 125.978 125.978 124.380 1.598 RESID 38 (K): HA 3.144 3.144 3.604 -0.460 RESID 38 (K): CA 60.355 60.355 59.059 1.296 RESID 38 (K): CB 33.554 33.554 32.303 1.251 RESID 39 (E): N 114.411 114.411 118.142 -3.731 RESID 39 (E): HA 3.944 3.944 4.136 -0.192 RESID 39 (E): CA 58.622 58.622 60.089 -1.467 RESID 39 (E): CB 28.674 28.674 29.125 -0.451 RESID 40 (K): N 120.252 120.252 119.453 0.799 RESID 40 (K): HA 4.037 4.037 4.122 -0.084 RESID 40 (K): CA 58.647 58.647 59.000 -0.353 RESID 40 (K): CB 32.272 32.272 32.251 0.021 RESID 41 (V): N 122.149 122.149 120.176 1.973 RESID 41 (V): HA 3.477 3.477 3.503 -0.026 RESID 41 (V): CA 67.209 67.209 67.259 -0.050 RESID 41 (V): CB 30.955 30.955 31.507 -0.552 RESID 42 (R): N 120.182 120.182 118.399 1.783 RESID 42 (R): HA 3.528 3.528 4.001 -0.473 RESID 42 (R): CA 60.002 60.002 59.162 0.840 RESID 42 (R): CB 29.920 29.920 29.755 0.165 RESID 43 (E): N 115.453 115.453 119.221 -3.768 RESID 43 (E): HA 3.850 3.850 4.243 -0.393 RESID 43 (E): CA 59.047 59.047 58.914 0.133 RESID 43 (E): CB 29.688 29.688 29.924 -0.236 RESID 44 (F): N 119.694 119.694 121.756 -2.062 RESID 44 (F): HA 4.131 4.131 4.387 -0.256 RESID 44 (F): CA 62.113 62.113 61.720 0.393 RESID 44 (F): CB 39.815 39.815 39.653 0.162 RESID 45 (I): N 113.389 113.389 115.362 -1.973 RESID 45 (I): HA 3.892 3.892 4.342 -0.450 RESID 45 (I): CA 64.764 64.764 63.599 1.165 RESID 45 (I): CB 37.783 37.783 37.317 0.466 RESID 46 (F): N 119.349 119.349 119.045 0.304 RESID 46 (F): HA 4.249 4.249 4.461 -0.212 RESID 46 (F): CA 59.203 59.203 59.713 -0.510 RESID 46 (F): CB 38.529 38.529 39.900 -1.371 RESID 47 (K): N 119.458 119.458 117.592 1.866 RESID 47 (K): HA 3.793 3.793 4.211 -0.418 RESID 47 (K): CA 58.171 58.171 57.082 1.089 RESID 47 (K): CB 33.615 33.615 35.638 -2.023 RESID 48 (Y): N 119.211 119.211 116.388 2.823 RESID 48 (Y): HA 4.640 4.640 4.714 -0.074 RESID 48 (Y): CA 56.263 56.263 55.685 0.578 RESID 48 (Y): CB 36.947 36.947 40.582 -3.635 RESID 49 (S): N 110.613 110.613 114.581 -3.968 RESID 49 (S): HA 4.790 4.790 4.696 0.094 RESID 49 (S): CA 57.955 57.955 57.300 0.655 RESID 49 (S): CB 65.271 65.271 64.416 0.855 RESID 50 (V): HA 3.689 3.689 3.734 -0.045 RESID 50 (V): CA 66.710 66.710 67.363 -0.653 RESID 50 (V): CB 31.236 31.236 31.958 -0.722 RESID 51 (Q): N 120.020 120.020 119.268 0.752 RESID 51 (Q): HA 3.907 3.907 3.880 0.027 RESID 51 (Q): CA 59.509 59.509 59.552 -0.043 RESID 51 (Q): CB 27.360 27.360 28.223 -0.863 RESID 52 (D): N 116.384 116.384 119.173 -2.789 RESID 52 (D): HA 4.307 4.307 4.417 -0.110 RESID 52 (D): CA 57.493 57.493 57.579 -0.086 RESID 52 (D): CB 40.877 40.877 40.767 0.110 RESID 53 (L): N 121.833 121.833 120.602 1.231 RESID 53 (L): HA 3.636 3.636 3.253 0.383 RESID 53 (L): CA 57.677 57.677 58.029 -0.352 RESID 53 (L): CB 40.864 40.864 41.524 -0.660 RESID 54 (L): N 117.282 117.282 118.128 -0.846 RESID 54 (L): HA 3.877 3.877 3.687 0.190 RESID 54 (L): CA 57.851 57.851 58.072 -0.221 RESID 54 (L): CB 40.004 40.004 41.231 -1.227 RESID 55 (V): N 118.307 118.307 119.404 -1.097 RESID 55 (V): HA 3.436 3.436 3.461 -0.025 RESID 55 (V): CA 66.618 66.618 66.213 0.404 RESID 55 (V): CB 31.999 31.999 31.393 0.606 RESID 56 (R): N 119.881 119.881 118.927 0.954 RESID 56 (R): HA 3.982 3.982 3.987 -0.005 RESID 56 (R): CA 58.609 58.609 57.755 0.855 RESID 56 (R): CB 29.933 29.933 28.867 1.066 RESID 57 (V): N 115.815 115.815 120.333 -4.518 RESID 57 (V): HA 3.730 3.730 3.578 0.152 RESID 57 (V): CA 64.976 64.976 66.387 -1.411 RESID 57 (V): CB 31.216 31.216 30.997 0.219 RESID 58 (A): N 122.132 122.132 119.504 2.628 RESID 58 (A): HA 3.640 3.640 3.977 -0.337 RESID 58 (A): CA 55.345 55.345 54.474 0.871 RESID 58 (A): CB 17.556 17.556 17.872 -0.316 RESID 59 (E): N 117.496 117.496 118.198 -0.702 RESID 59 (E): HA 4.004 4.004 4.134 -0.130 RESID 59 (E): CA 58.871 58.871 58.312 0.559 RESID 59 (E): CB 29.244 29.244 29.811 -0.567 RESID 60 (D): N 118.807 118.807 118.199 0.608 RESID 60 (D): HA 4.298 4.298 4.543 -0.245 RESID 60 (D): CA 56.881 56.881 55.964 0.917 RESID 60 (D): CB 41.121 41.121 41.772 -0.651 RESID 61 (R): N 114.261 114.261 117.278 -3.017 RESID 61 (R): HA 4.312 4.312 4.530 -0.218 RESID 61 (R): CA 54.130 54.130 54.078 0.052 RESID 61 (R): CB 29.993 29.993 31.959 -1.966 RESID 62 (N): N 117.542 117.542 120.286 -2.744 RESID 62 (N): HA 4.329 4.329 4.696 -0.367 RESID 62 (N): CA 54.228 54.228 52.987 1.241 RESID 62 (N): CB 36.795 36.795 37.782 -0.987 RESID 63 (L): N 117.915 117.915 120.341 -2.426 RESID 63 (L): HA 4.536 4.536 4.634 -0.098 RESID 63 (L): CA 52.588 52.588 53.611 -1.023 RESID 63 (L): CB 45.196 45.196 43.589 1.607 RESID 64 (D): N 120.276 120.276 119.508 0.768 RESID 64 (D): HA 4.585 4.585 4.812 -0.227 RESID 64 (D): CA 52.711 52.711 53.045 -0.334 RESID 64 (D): CB 41.699 41.699 43.748 -2.049 RESID 65 (V): N 128.221 128.221 126.080 2.141 RESID 65 (V): HA 3.408 3.408 3.741 -0.333 RESID 65 (V): CA 65.238 65.238 64.418 0.820 RESID 65 (V): CB 31.564 31.564 32.395 -0.832 RESID 66 (E): N 120.317 120.317 118.374 1.943 RESID 66 (E): HA 4.119 4.119 4.124 -0.005 RESID 66 (E): CA 58.740 58.740 59.158 -0.418 RESID 66 (E): CB 28.611 28.611 29.196 -0.585 RESID 67 (V): N 120.128 120.128 119.515 0.613 RESID 67 (V): HA 3.704 3.704 3.985 -0.281 RESID 67 (V): CA 65.671 65.671 64.634 1.037 RESID 67 (V): CB 31.416 31.416 31.814 -0.398 RESID 68 (L): N 118.223 118.223 121.302 -3.079 RESID 68 (L): HA 3.720 3.720 3.712 0.008 RESID 68 (L): CA 58.337 58.337 58.413 -0.076 RESID 68 (L): CB 41.701 41.701 41.011 0.690 RESID 69 (N): N 115.822 115.822 117.920 -2.098 RESID 69 (N): HA 4.258 4.258 4.332 -0.074 RESID 69 (N): CA 55.971 55.971 57.035 -1.064 RESID 69 (N): CB 38.425 38.425 38.218 0.207 RESID 70 (Q): N 121.411 121.411 119.150 2.261 RESID 70 (Q): HA 4.012 4.012 4.070 -0.058 RESID 70 (Q): CA 58.849 58.849 58.682 0.167 RESID 70 (Q): CB 28.149 28.149 28.733 -0.584 RESID 71 (V): N 120.434 120.434 118.626 1.808 RESID 71 (V): HA 3.613 3.613 3.728 -0.115 RESID 71 (V): CA 66.367 66.367 65.875 0.492 RESID 71 (V): CB 31.585 31.585 31.786 -0.201 RESID 72 (R): N 122.174 122.174 120.949 1.225 RESID 72 (R): HA 3.834 3.834 4.065 -0.231 RESID 72 (R): CA 59.718 59.718 58.722 0.995 RESID 72 (R): CB 30.068 30.068 30.283 -0.215 RESID 73 (A): N 120.614 120.614 120.137 0.477 RESID 73 (A): HA 3.953 3.953 3.989 -0.036 RESID 73 (A): CA 54.381 54.381 54.410 -0.029 RESID 73 (A): CB 18.135 18.135 18.844 -0.709 RESID 74 (Q): N 114.424 114.424 117.442 -3.018 RESID 74 (Q): HA 4.275 4.275 4.162 0.113 RESID 74 (Q): CA 54.842 54.842 56.605 -1.763 RESID 74 (Q): CB 28.863 28.863 29.007 -0.144 RESID 75 (S): N 113.737 113.737 114.934 -1.197 RESID 75 (S): HA 4.222 4.222 4.144 0.078 RESID 75 (S): CA 58.931 58.931 58.729 0.202 RESID 75 (S): CB 63.641 63.641 62.350 1.290 RESID 76 (L): N 132.236 132.236 122.826 9.410 RESID 76 (L): HA 4.049 4.049 3.923 0.126 RESID 76 (L): CA 56.992 56.992 57.555 -0.563 RESID 76 (L): CB 41.652 41.652 41.679 -0.027 RESID 77 (A): N 122.734 122.734 120.233 2.501 RESID 77 (A): HA 3.905 3.905 3.947 -0.042 RESID 77 (A): CA 54.677 54.677 54.844 -0.167 RESID 77 (A): CB 18.300 18.300 17.902 0.398 RESID 78 (E): N 116.091 116.091 117.360 -1.269 RESID 78 (E): HA 3.849 3.849 4.083 -0.234 RESID 78 (E): CA 58.714 58.714 58.974 -0.260 RESID 78 (E): CB 29.120 29.120 29.067 0.053 RESID 79 (K): N 119.239 119.239 116.673 2.566 RESID 79 (K): HA 3.940 3.940 4.360 -0.420 RESID 79 (K): CA 58.657 58.657 57.945 0.712 RESID 79 (K): CB 32.541 32.541 32.856 -0.315 RESID 80 (N): N 114.534 114.534 116.876 -2.342 RESID 80 (N): HA 4.577 4.577 4.720 -0.143 RESID 80 (N): CA 52.937 52.937 54.371 -1.434 RESID 80 (N): CB 38.585 38.585 39.796 -1.211 RESID 81 (A): N 123.795 123.795 123.158 0.637 RESID 81 (A): HA 4.126 4.126 4.419 -0.293 RESID 81 (A): CA 52.384 52.384 51.926 0.458 RESID 81 (A): CB 19.065 19.065 19.843 -0.777 RESID 82 (Q): N 120.773 120.773 116.826 3.947 RESID 82 (Q): HA 4.246 4.246 4.536 -0.290 RESID 82 (Q): CA 55.792 55.792 54.841 0.951 RESID 82 (Q): CB 28.931 28.931 31.374 -2.443 RESID 83 (V): N 124.751 124.751 119.733 5.018 RESID 83 (V): HA 4.179 4.179 4.601 -0.422 RESID 83 (V): CA 61.998 61.998 61.321 0.677 RESID 83 (V): CB 33.163 33.163 34.372 -1.209 RESID 84 (V): N 117.432 117.432 117.424 0.008 RESID 84 (V): HA 4.637 4.637 4.489 0.148 RESID 84 (V): CA 58.712 58.712 60.094 -1.382 RESID 84 (V): CB 35.158 35.158 34.084 1.074 RESID 85 (L): N 119.969 119.969 122.872 -2.903 RESID 85 (L): HA 4.584 4.584 4.414 0.170 RESID 85 (L): CA 54.538 54.538 53.796 0.742 RESID 85 (L): CB 42.554 42.554 43.361 -0.806 RESID 86 (M): N 120.935 120.935 126.336 -5.401 RESID 86 (M): HA 4.493 4.493 4.838 -0.345 RESID 86 (M): CA 53.201 53.201 52.197 1.004 RESID 86 (M): CB 31.619 31.619 33.249 -1.630 RESID 87 (P): HA 4.343 4.343 4.263 0.080 RESID 87 (P): CA 64.058 64.058 64.178 -0.120 RESID 87 (P): CB 31.414 31.414 30.616 0.798 RESID 88 (G): N 113.384 113.384 112.486 0.898 RESID 88 (G): CA 45.567 45.567 45.915 -0.348 RESID 89 (A): N 123.112 123.112 124.308 -1.196 RESID 89 (A): HA 3.863 3.863 4.529 -0.666 RESID 89 (A): CA 55.435 55.435 52.994 2.441 RESID 89 (A): CB 20.206 20.206 18.640 1.566 RESID 90 (R): N 116.517 116.517 118.488 -1.971 RESID 90 (R): HA 3.524 3.524 3.842 -0.318 RESID 90 (R): CA 60.278 60.278 59.071 1.208 RESID 90 (R): CB 29.361 29.361 29.929 -0.568 RESID 91 (E): N 117.674 117.674 119.882 -2.208 RESID 91 (E): HA 3.904 3.904 4.007 -0.103 RESID 91 (E): CA 60.710 60.710 59.962 0.748 RESID 91 (E): CB 28.357 28.357 29.403 -1.046 RESID 92 (V): N 121.435 121.435 119.229 2.206 RESID 92 (V): HA 4.231 4.231 3.999 0.232 RESID 92 (V): CA 65.955 65.955 66.619 -0.664 RESID 92 (V): CB 31.110 31.110 31.723 -0.613 RESID 93 (L): N 122.574 122.574 120.637 1.937 RESID 93 (L): HA 3.958 3.958 3.583 0.375 RESID 93 (L): CA 58.084 58.084 58.183 -0.099 RESID 93 (L): CB 40.955 40.955 39.727 1.228 RESID 94 (A): N 118.710 118.710 121.015 -2.305 RESID 94 (A): HA 3.922 3.922 4.157 -0.235 RESID 94 (A): CA 54.930 54.930 54.986 -0.056 RESID 94 (A): CB 18.285 18.285 18.280 0.005 RESID 95 (W): N 121.304 121.304 121.176 0.128 RESID 95 (W): HA 4.073 4.073 4.128 -0.055 RESID 95 (W): CA 61.147 61.147 62.062 -0.915 RESID 95 (W): CB 27.769 27.769 29.321 -1.552 RESID 96 (A): N 125.853 125.853 119.940 5.913 RESID 96 (A): HA 2.621 2.621 3.072 -0.451 RESID 96 (A): CA 54.953 54.953 54.592 0.361 RESID 96 (A): CB 17.740 17.740 17.647 0.093 RESID 97 (D): N 118.094 118.094 119.638 -1.544 RESID 97 (D): HA 4.162 4.162 4.243 -0.081 RESID 97 (D): CA 57.550 57.550 56.903 0.647 RESID 97 (D): CB 43.189 43.189 41.065 2.124 RESID 98 (E): N 120.130 120.130 118.969 1.161 RESID 98 (E): HA 3.828 3.828 3.962 -0.134 RESID 98 (E): CA 58.620 58.620 58.800 -0.180 RESID 98 (E): CB 29.005 29.005 29.428 -0.423 RESID 99 (S): N 112.957 112.957 111.674 1.283 RESID 99 (S): HA 4.021 4.021 4.171 -0.150 RESID 99 (S): CA 58.908 58.908 58.614 0.294 RESID 99 (S): CB 62.867 62.867 63.240 -0.373 RESID 100 (G): N 108.185 108.185 108.266 -0.081 RESID 100 (G): CA 45.374 45.374 45.249 0.125 RESID 101 (I): N 123.259 123.259 120.951 2.308 RESID 101 (I): HA 3.415 3.415 3.872 -0.457 RESID 101 (I): CA 61.293 61.293 61.476 -0.183 RESID 101 (I): CB 37.746 37.746 37.319 0.427 RESID 102 (Q): N 128.828 128.828 127.803 1.025 RESID 102 (Q): HA 3.988 3.988 4.030 -0.042 RESID 102 (Q): CA 56.172 56.172 55.562 0.610 RESID 102 (Q): CB 30.265 30.265 28.418 1.847 RESID 103 (Q): N 121.585 121.585 123.385 -1.800 RESID 103 (Q): HA 5.871 5.871 5.288 0.583 RESID 103 (Q): CA 55.881 55.881 55.653 0.228 RESID 103 (Q): CB 33.253 33.253 31.142 2.111 RESID 104 (F): N 120.327 120.327 118.325 2.002 RESID 104 (F): HA 5.377 5.377 5.732 -0.355 RESID 104 (F): CA 55.957 55.957 56.609 -0.652 RESID 104 (F): CB 44.324 44.324 44.178 0.146 RESID 105 (I): N 120.427 120.427 118.191 2.236 RESID 105 (I): HA 5.277 5.277 5.099 0.178 RESID 105 (I): CA 59.076 59.076 60.215 -1.139 RESID 105 (I): CB 43.036 43.036 42.380 0.656 RESID 106 (Y): N 123.027 123.027 128.050 -5.023 RESID 106 (Y): HA 5.706 5.706 5.158 0.548 RESID 106 (Y): CA 56.801 56.801 56.316 0.485 RESID 106 (Y): CB 38.800 38.800 41.342 -2.542 RESID 107 (T): N 124.164 124.164 121.780 2.384 RESID 107 (T): HA 4.737 4.737 4.760 -0.023 RESID 107 (T): CA 57.450 57.450 58.088 -0.638 RESID 107 (T): CB 70.580 70.580 70.760 -0.180 RESID 108 (H): CB 29.242 29.242 29.754 -0.512 RESID 109 (K): N 125.156 125.156 120.039 5.117 RESID 109 (K): HA 4.124 4.124 4.321 -0.197 RESID 109 (K): CA 57.887 57.887 55.510 2.377 RESID 109 (K): CB 33.884 33.884 33.986 -0.102 RESID 110 (G): N 107.585 107.585 106.560 1.025 RESID 110 (G): CA 44.252 44.252 44.335 -0.083 RESID 111 (N): N 116.521 116.521 118.679 -2.158 RESID 111 (N): HA 4.577 4.577 4.773 -0.196 RESID 111 (N): CA 55.173 55.173 55.107 0.066 RESID 111 (N): CB 37.272 37.272 38.532 -1.260 RESID 112 (N): N 119.869 119.869 117.796 2.073 RESID 112 (N): HA 4.578 4.578 4.465 0.113 RESID 112 (N): CA 55.348 55.348 55.286 0.062 RESID 112 (N): CB 35.821 35.821 38.540 -2.719 RESID 113 (A): N 120.951 120.951 122.541 -1.590 RESID 113 (A): HA 3.547 3.547 3.869 -0.322 RESID 113 (A): CA 55.663 55.663 55.110 0.553 RESID 113 (A): CB 18.456 18.456 17.861 0.595 RESID 114 (F): N 112.128 112.128 116.759 -4.631 RESID 114 (F): HA 3.822 3.822 4.151 -0.329 RESID 114 (F): CA 62.380 62.380 61.839 0.541 RESID 114 (F): CB 38.583 38.583 38.326 0.257 RESID 115 (T): N 114.082 114.082 116.564 -2.482 RESID 115 (T): HA 3.789 3.789 4.014 -0.225 RESID 115 (T): CA 65.689 65.689 66.553 -0.864 RESID 115 (T): CB 68.577 68.577 68.490 0.087 RESID 116 (I): N 121.065 121.065 122.822 -1.757 RESID 116 (I): HA 3.758 3.758 3.618 0.140 RESID 116 (I): CA 64.654 64.654 66.040 -1.386 RESID 116 (I): CB 38.977 38.977 37.647 1.331 RESID 117 (L): N 116.126 116.126 119.601 -3.475 RESID 117 (L): HA 3.735 3.735 3.906 -0.171 RESID 117 (L): CA 57.642 57.642 57.871 -0.229 RESID 117 (L): CB 41.196 41.196 41.583 -0.387 RESID 118 (K): N 119.753 119.753 118.927 0.826 RESID 118 (K): HA 4.260 4.260 4.022 0.238 RESID 118 (K): CA 59.008 59.008 59.500 -0.492 RESID 118 (K): CB 32.072 32.072 32.085 -0.013 RESID 119 (D): N 123.294 123.294 120.387 2.907 RESID 119 (D): HA 4.318 4.318 4.463 -0.145 RESID 119 (D): CA 57.456 57.456 56.801 0.655 RESID 119 (D): CB 39.937 39.937 40.929 -0.992 RESID 120 (L): N 116.265 116.265 116.468 -0.203 RESID 120 (L): HA 4.339 4.339 4.405 -0.066 RESID 120 (L): CA 54.787 54.787 55.362 -0.575 RESID 120 (L): CB 42.807 42.807 42.587 0.220 RESID 121 (G): N 107.679 107.679 105.719 1.960 RESID 121 (G): CA 46.536 46.536 46.371 0.165 RESID 122 (V): N 106.458 106.458 118.380 -11.922 RESID 122 (V): HA 4.736 4.736 4.103 0.633 RESID 122 (V): CA 59.678 59.678 62.818 -3.139 RESID 122 (V): CB 33.131 33.131 31.114 2.017 RESID 123 (E): N 123.570 123.570 122.645 0.925 RESID 123 (E): HA 3.903 3.903 4.300 -0.397 RESID 123 (E): CA 59.787 59.787 59.644 0.143 RESID 123 (E): CB 28.359 28.359 28.516 -0.157 RESID 124 (S): N 111.925 111.925 114.176 -2.251 RESID 124 (S): HA 4.054 4.054 4.223 -0.169 RESID 124 (S): CA 59.945 59.945 59.518 0.427 RESID 124 (S): CB 62.342 62.342 62.902 -0.560 RESID 125 (Y): N 116.799 116.799 119.197 -2.398 RESID 125 (Y): HA 3.901 3.901 4.082 -0.181 RESID 125 (Y): CA 59.927 59.927 58.857 1.070 RESID 125 (Y): CB 37.344 37.344 37.335 0.009 RESID 126 (F): N 114.900 114.900 115.644 -0.744 RESID 126 (F): HA 4.437 4.437 4.833 -0.396 RESID 126 (F): CA 56.868 56.868 56.249 0.619 RESID 126 (F): CB 40.104 40.104 40.472 -0.368 RESID 127 (T): N 123.007 123.007 117.947 5.060 RESID 127 (T): HA 3.890 3.890 4.078 -0.188 RESID 127 (T): CA 66.202 66.202 65.670 0.532 RESID 127 (T): CB 69.043 69.043 69.219 -0.176 RESID 128 (E): N 116.250 116.250 118.118 -1.868 RESID 128 (E): HA 4.632 4.632 4.844 -0.212 RESID 128 (E): CA 57.061 57.061 56.079 0.982 RESID 128 (E): CB 32.666 32.666 33.244 -0.578 RESID 129 (I): N 127.170 127.170 121.650 5.520 RESID 129 (I): HA 4.182 4.182 5.232 -1.050 RESID 129 (I): CA 61.410 61.410 60.059 1.351 RESID 129 (I): CB 39.038 39.038 41.620 -2.582 RESID 130 (L): N 128.197 128.197 121.981 6.216 RESID 130 (L): HA 5.085 5.085 5.008 0.077 RESID 130 (L): CA 53.385 53.385 54.056 -0.671 RESID 130 (L): CB 44.029 44.029 46.512 -2.483 RESID 131 (T): N 113.134 113.134 110.068 3.066 RESID 131 (T): HA 5.450 5.450 4.799 0.651 RESID 131 (T): CA 59.538 59.538 60.871 -1.333 RESID 131 (T): CB 71.719 71.719 70.798 0.921 RESID 132 (S): N 117.025 117.025 116.979 0.046 RESID 132 (S): HA 4.563 4.563 4.040 0.523 RESID 132 (S): CA 60.584 60.584 62.026 -1.442 RESID 132 (S): CB 62.613 62.613 63.280 -0.667 RESID 133 (Q): N 119.901 119.901 119.049 0.852 RESID 133 (Q): HA 4.420 4.420 3.997 0.423 RESID 133 (Q): CA 55.509 55.509 58.527 -3.018 RESID 133 (Q): CB 29.113 29.113 28.215 0.898 RESID 134 (S): N 115.961 115.961 113.803 2.158 RESID 134 (S): HA 4.290 4.290 3.778 0.512 RESID 134 (S): CA 60.999 60.999 59.794 1.204 RESID 134 (S): CB 63.306 63.306 62.976 0.330 RESID 135 (G): N 106.469 106.469 109.141 -2.672 RESID 135 (G): CA 45.304 45.304 44.991 0.313 RESID 136 (F): N 119.126 119.126 121.407 -2.281 RESID 136 (F): HA 4.720 4.720 4.205 0.515 RESID 136 (F): CA 56.865 56.865 57.492 -0.627 RESID 136 (F): CB 40.494 40.494 39.083 1.411 RESID 137 (V): N 123.508 123.508 117.990 5.518 RESID 137 (V): HA 3.781 3.781 4.000 -0.219 RESID 137 (V): CA 63.511 63.511 62.774 0.737 RESID 137 (V): CB 31.403 31.403 32.352 -0.949 RESID 138 (R): N 125.266 125.266 122.399 2.867 RESID 138 (R): HA 4.088 4.088 4.213 -0.125 RESID 138 (R): CA 56.883 56.883 56.322 0.561 RESID 138 (R): CB 31.299 31.299 30.889 0.410 RESID 140 (P): HA 4.171 4.171 4.616 -0.445 RESID 140 (P): CA 63.902 63.902 63.146 0.756 RESID 140 (P): CB 32.508 32.508 32.323 0.185 RESID 141 (S): N 122.628 122.628 118.772 3.856 RESID 141 (S): HA 4.647 4.647 4.840 -0.193 RESID 141 (S): CA 57.046 57.046 55.331 1.715 RESID 141 (S): CB 63.590 63.590 63.045 0.545 RESID 142 (P): HA 4.530 4.530 4.382 0.148 RESID 142 (P): CA 63.582 63.582 64.207 -0.625 RESID 142 (P): CB 33.353 33.353 32.058 1.295 RESID 143 (E): N 122.858 122.858 119.402 3.456 RESID 143 (E): HA 3.756 3.756 3.851 -0.095 RESID 143 (E): CA 61.767 61.767 59.239 2.527 RESID 143 (E): CB 30.363 30.363 28.402 1.961 RESID 144 (A): N 119.464 119.464 120.208 -0.744 RESID 144 (A): HA 2.565 2.565 3.148 -0.583 RESID 144 (A): CA 54.814 54.814 54.070 0.744 RESID 144 (A): CB 18.091 18.091 17.522 0.569 RESID 145 (A): N 115.442 115.442 121.870 -6.428 RESID 145 (A): HA 3.714 3.714 3.856 -0.142 RESID 145 (A): CA 55.010 55.010 54.902 0.108 RESID 145 (A): CB 17.786 17.786 18.473 -0.687 RESID 146 (T): N 114.397 114.397 116.070 -1.673 RESID 146 (T): HA 3.557 3.557 3.850 -0.293 RESID 146 (T): CA 66.495 66.495 67.040 -0.545 RESID 146 (T): CB 68.300 68.300 68.679 -0.379 RESID 147 (Y): N 119.928 119.928 122.921 -2.993 RESID 147 (Y): HA 4.234 4.234 4.033 0.201 RESID 147 (Y): CA 60.170 60.170 62.066 -1.896 RESID 147 (Y): CB 37.540 37.540 38.159 -0.619 RESID 148 (L): N 120.501 120.501 117.990 2.511 RESID 148 (L): HA 3.527 3.527 3.544 -0.017 RESID 148 (L): CA 57.700 57.700 57.188 0.512 RESID 148 (L): CB 42.129 42.129 41.417 0.712 RESID 149 (L): N 117.961 117.961 120.228 -2.267 RESID 149 (L): HA 3.523 3.523 3.992 -0.469 RESID 149 (L): CA 58.605 58.605 57.914 0.691 RESID 149 (L): CB 41.636 41.636 40.745 0.891 RESID 150 (D): N 115.806 115.806 118.649 -2.843 RESID 150 (D): HA 4.273 4.273 4.371 -0.098 RESID 150 (D): CA 56.308 56.308 57.223 -0.915 RESID 150 (D): CB 41.280 41.280 40.810 0.470 RESID 151 (K): N 120.627 120.627 118.833 1.794 RESID 151 (K): HA 3.548 3.548 3.970 -0.422 RESID 151 (K): CA 59.473 59.473 58.121 1.352 RESID 151 (K): CB 32.847 32.847 32.323 0.524 RESID 152 (Y): N 111.882 111.882 115.920 -4.038 RESID 152 (Y): HA 4.338 4.338 4.596 -0.258 RESID 152 (Y): CA 58.205 58.205 58.088 0.117 RESID 152 (Y): CB 37.017 37.017 40.743 -3.726 RESID 153 (Q): N 117.831 117.831 116.479 1.352 RESID 153 (Q): HA 3.935 3.935 4.004 -0.069 RESID 153 (Q): CA 56.255 56.255 56.989 -0.734 RESID 153 (Q): CB 25.780 25.780 25.453 0.327 RESID 154 (L): N 117.373 117.373 118.235 -0.862 RESID 154 (L): HA 4.148 4.148 4.641 -0.493 RESID 154 (L): CA 53.615 53.615 53.003 0.612 RESID 154 (L): CB 41.724 41.724 43.635 -1.911 RESID 155 (N): N 118.564 118.564 118.399 0.165 RESID 155 (N): HA 4.881 4.881 4.831 0.050 RESID 155 (N): CA 51.682 51.682 52.504 -0.822 RESID 155 (N): CB 40.198 40.198 40.156 0.042 RESID 156 (S): N 127.297 127.297 116.416 10.881 RESID 156 (S): HA 3.732 3.732 4.373 -0.641 RESID 156 (S): CA 62.952 62.952 60.541 2.411 RESID 156 (S): CB 62.077 62.077 63.412 -1.335 RESID 157 (D): N 117.391 117.391 120.631 -3.240 RESID 157 (D): HA 4.421 4.421 4.474 -0.053 RESID 157 (D): CA 55.867 55.867 55.573 0.294 RESID 157 (D): CB 40.399 40.399 40.668 -0.269 RESID 158 (N): N 114.852 114.852 115.629 -0.777 RESID 158 (N): HA 5.069 5.069 4.908 0.161 RESID 158 (N): CA 51.617 51.617 53.084 -1.467 RESID 158 (N): CB 40.756 40.756 39.617 1.139 RESID 159 (T): N 117.228 117.228 115.777 1.451 RESID 159 (T): HA 5.324 5.324 5.210 0.114 RESID 159 (T): CA 62.577 62.577 61.544 1.033 RESID 159 (T): CB 69.772 69.772 70.494 -0.722 RESID 160 (Y): N 124.030 124.030 124.592 -0.562 RESID 160 (Y): HA 4.612 4.612 5.034 -0.422 RESID 160 (Y): CA 55.231 55.231 56.714 -1.483 RESID 160 (Y): CB 40.746 40.746 40.800 -0.054 RESID 161 (Y): N 124.249 124.249 124.821 -0.572 RESID 161 (Y): HA 5.806 5.806 5.097 0.709 RESID 161 (Y): CA 56.462 56.462 56.517 -0.055 RESID 161 (Y): CB 40.141 40.141 40.965 -0.824 RESID 162 (I): N 131.645 131.645 129.159 2.486 RESID 162 (I): HA 4.972 4.972 4.627 0.345 RESID 162 (I): CA 60.034 60.034 60.159 -0.125 RESID 162 (I): CB 37.221 37.221 36.348 0.873 RESID 163 (G): N 109.681 109.681 112.185 -2.504 RESID 163 (G): CA 45.523 45.523 43.685 1.838 RESID 164 (D): N 113.822 113.822 117.150 -3.328 RESID 164 (D): HA 5.064 5.064 5.214 -0.150 RESID 164 (D): CA 53.345 53.345 52.902 0.443 RESID 164 (D): CB 41.876 41.876 42.288 -0.412 RESID 165 (R): N 119.576 119.576 117.886 1.690 RESID 165 (R): HA 5.091 5.091 4.838 0.253 RESID 165 (R): CA 54.305 54.305 54.944 -0.639 RESID 165 (R): CB 34.387 34.387 33.163 1.224 RESID 166 (T): N 120.316 120.316 114.954 5.362 RESID 166 (T): HA 3.715 3.715 4.297 -0.582 RESID 166 (T): CA 66.995 66.995 63.640 3.355 RESID 166 (T): CB 67.943 67.943 69.071 -1.128 RESID 167 (L): N 120.408 120.408 121.824 -1.416 RESID 167 (L): HA 4.106 4.106 4.064 0.042 RESID 167 (L): CA 57.541 57.541 57.981 -0.440 RESID 167 (L): CB 42.120 42.120 41.811 0.309 RESID 168 (D): N 118.800 118.800 116.705 2.095 RESID 168 (D): HA 4.431 4.431 4.798 -0.367 RESID 168 (D): CA 57.240 57.240 56.554 0.686 RESID 168 (D): CB 40.862 40.862 40.209 0.653 RESID 169 (V): N 119.820 119.820 118.073 1.747 RESID 169 (V): HA 3.620 3.620 3.871 -0.251 RESID 169 (V): CA 65.980 65.980 62.550 3.430 RESID 169 (V): CB 31.171 31.171 33.228 -2.057 RESID 170 (E): N 118.557 118.557 122.457 -3.900 RESID 170 (E): HA 3.749 3.749 3.912 -0.163 RESID 170 (E): CA 59.353 59.353 59.980 -0.627 RESID 170 (E): CB 29.208 29.208 29.502 -0.294 RESID 171 (F): N 119.706 119.706 118.410 1.296 RESID 171 (F): HA 4.400 4.400 4.127 0.273 RESID 171 (F): CA 59.306 59.306 60.826 -1.520 RESID 171 (F): CB 39.393 39.393 37.602 1.791 RESID 172 (A): N 123.752 123.752 122.571 1.181 RESID 172 (A): HA 3.343 3.343 3.774 -0.431 RESID 172 (A): CA 54.638 54.638 54.121 0.517 RESID 172 (A): CB 18.505 18.505 17.786 0.719 RESID 173 (Q): N 118.543 118.543 118.192 0.351 RESID 173 (Q): HA 3.263 3.263 3.369 -0.106 RESID 173 (Q): CA 58.850 58.850 58.550 0.300 RESID 173 (Q): CB 27.690 27.690 28.429 -0.739 RESID 174 (N): N 118.639 118.639 117.378 1.261 RESID 174 (N): HA 4.259 4.259 4.471 -0.212 RESID 174 (N): CA 54.632 54.632 55.528 -0.896 RESID 174 (N): CB 37.060 37.060 38.746 -1.686 RESID 175 (S): N 113.373 113.373 113.326 0.047 RESID 175 (S): HA 4.065 4.065 4.501 -0.436 RESID 175 (S): CA 58.692 58.692 58.567 0.125 RESID 175 (S): CB 63.575 63.575 64.362 -0.787 RESID 176 (G): N 109.599 109.599 110.630 -1.031 RESID 176 (G): CA 45.692 45.692 45.379 0.313 RESID 177 (I): N 110.604 110.604 112.480 -1.876 RESID 177 (I): HA 5.041 5.041 4.911 0.130 RESID 177 (I): CA 58.893 58.893 58.799 0.094 RESID 177 (I): CB 38.635 38.635 41.601 -2.966 RESID 178 (Q): N 117.813 117.813 118.540 -0.727 RESID 178 (Q): HA 4.319 4.319 4.934 -0.615 RESID 178 (Q): CA 54.267 54.267 53.930 0.337 RESID 178 (Q): CB 31.266 31.266 30.918 0.348 RESID 179 (S): N 113.682 113.682 115.477 -1.795 RESID 179 (S): HA 5.601 5.601 5.400 0.201 RESID 179 (S): CA 55.517 55.517 57.553 -2.036 RESID 179 (S): CB 64.547 64.547 66.237 -1.690 RESID 180 (I): N 130.824 130.824 123.636 7.188 RESID 180 (I): HA 4.904 4.904 4.844 0.060 RESID 180 (I): CA 60.730 60.730 60.303 0.427 RESID 180 (I): CB 39.280 39.280 39.949 -0.669 RESID 181 (N): N 125.980 125.980 123.409 2.571 RESID 181 (N): HA 5.671 5.671 5.353 0.318 RESID 181 (N): CA 51.075 51.075 50.301 0.774 RESID 181 (N): CB 43.432 43.432 40.930 2.502 RESID 182 (F): N 123.613 123.613 117.024 6.589 RESID 182 (F): HA 5.109 5.109 4.638 0.471 RESID 182 (F): CA 59.022 59.022 60.541 -1.519 RESID 182 (F): CB 40.331 40.331 38.948 1.383 RESID 183 (L): N 122.398 122.398 112.349 10.049 RESID 183 (L): HA 4.400 4.400 4.799 -0.399 RESID 183 (L): CA 53.821 53.821 52.429 1.392 RESID 183 (L): CB 42.719 42.719 44.878 -2.159 RESID 184 (E): N 116.574 116.574 120.694 -4.120 RESID 184 (E): HA 3.940 3.940 4.420 -0.480 RESID 184 (E): CA 55.430 55.430 56.867 -1.437 RESID 184 (E): CB 30.780 30.780 30.795 -0.015 RESID 185 (S): N 114.820 114.820 115.647 -0.827 RESID 185 (S): HA 4.601 4.601 4.729 -0.128 RESID 185 (S): CA 56.629 56.629 57.332 -0.703 RESID 185 (S): CB 64.665 64.665 65.509 -0.844 RESID 186 (T): N 115.455 115.455 116.324 -0.869 RESID 186 (T): HA 4.152 4.152 4.613 -0.461 RESID 186 (T): CA 62.539 62.539 61.233 1.306 RESID 186 (T): CB 68.705 68.705 68.634 0.071 RESID 187 (Y): N 123.322 123.322 123.036 0.286 RESID 187 (Y): HA 4.615 4.615 4.489 0.126 RESID 187 (Y): CA 56.240 56.240 57.134 -0.894 RESID 187 (Y): CB 37.176 37.176 41.073 -3.897 RESID 188 (E): N 133.693 133.693 120.492 13.201 RESID 188 (E): HA 3.800 3.800 4.092 -0.292 RESID 188 (E): CA 58.389 58.389 56.173 2.216 RESID 188 (E): CB 28.479 28.479 29.371 -0.892 RESID 189 (G): CA 45.383 45.383 44.514 0.869 RESID 190 (N): N 117.760 117.760 119.261 -1.501 RESID 190 (N): HA 5.371 5.371 5.260 0.111 RESID 190 (N): CA 52.942 52.942 52.124 0.818 RESID 190 (N): CB 42.010 42.010 41.148 0.862 RESID 191 (H): N 125.920 125.920 124.130 1.790 RESID 191 (H): HA 4.436 4.436 4.910 -0.474 RESID 191 (H): CA 54.051 54.051 55.194 -1.143 RESID 191 (H): CB 28.771 28.771 33.014 -4.243 RESID 192 (R): N 125.626 125.626 126.158 -0.532 RESID 192 (R): HA 5.029 5.029 5.089 -0.060 RESID 192 (R): CA 55.781 55.781 56.074 -0.293 RESID 192 (R): CB 30.357 30.357 31.017 -0.660 RESID 193 (I): N 120.996 120.996 120.383 0.613 RESID 193 (I): HA 4.508 4.508 4.979 -0.471 RESID 193 (I): CA 59.286 59.286 58.541 0.744 RESID 193 (I): CB 41.468 41.468 41.934 -0.466 RESID 194 (Q): N 116.823 116.823 119.221 -2.398 RESID 194 (Q): HA 4.619 4.619 4.874 -0.255 RESID 194 (Q): CA 55.862 55.862 55.300 0.562 RESID 194 (Q): CB 30.379 30.379 30.688 -0.309 RESID 195 (A): N 121.893 121.893 121.355 0.538 RESID 195 (A): HA 4.649 4.649 4.756 -0.107 RESID 195 (A): CA 50.744 50.744 51.627 -0.883 RESID 195 (A): CB 21.711 21.711 20.477 1.234 RESID 196 (L): N 122.418 122.418 120.150 2.268 RESID 196 (L): HA 3.931 3.931 4.222 -0.291 RESID 196 (L): CA 58.151 58.151 57.495 0.656 RESID 196 (L): CB 40.945 40.945 40.904 0.041 RESID 197 (A): N 117.953 117.953 121.542 -3.589 RESID 197 (A): HA 3.933 3.933 3.867 0.066 RESID 197 (A): CA 53.997 53.997 54.848 -0.851 RESID 197 (A): CB 18.263 18.263 18.063 0.200 RESID 198 (D): N 115.994 115.994 119.133 -3.139 RESID 198 (D): HA 4.177 4.177 4.311 -0.134 RESID 198 (D): CA 55.874 55.874 57.028 -1.154 RESID 198 (D): CB 41.095 41.095 40.268 0.827 RESID 199 (I): N 120.350 120.350 118.691 1.659 RESID 199 (I): HA 3.184 3.184 3.522 -0.338 RESID 199 (I): CA 66.489 66.489 65.126 1.363 RESID 199 (I): CB 37.038 37.038 37.808 -0.770 RESID 200 (S): N 111.475 111.475 114.460 -2.985 RESID 200 (S): HA 2.845 2.845 3.126 -0.281 RESID 200 (S): CA 60.718 60.718 61.033 -0.316 RESID 200 (S): CB 60.653 60.653 61.880 -1.227 RESID 201 (R): N 119.614 119.614 121.998 -2.384 RESID 201 (R): HA 3.981 3.981 4.055 -0.074 RESID 201 (R): CA 57.621 57.621 58.836 -1.214 RESID 201 (R): CB 29.644 29.644 29.799 -0.155 RESID 202 (I): N 119.347 119.347 118.600 0.747 RESID 202 (I): HA 3.388 3.388 3.632 -0.244 RESID 202 (I): CA 64.107 64.107 64.024 0.083 RESID 202 (I): CB 37.519 37.519 37.597 -0.078 RESID 203 (F): N 115.479 115.479 115.813 -0.334 RESID 203 (F): HA 4.260 4.260 4.664 -0.404 RESID 203 (F): CA 58.686 58.686 57.742 0.944 RESID 203 (F): CB 40.070 40.070 38.813 1.257 RESID 204 (E): N 120.316 120.316 118.448 1.868 RESID 204 (E): HA 4.385 4.385 4.665 -0.280 RESID 204 (E): CA 56.706 56.706 56.303 0.403 RESID 204 (E): CB 30.363 30.363 30.892 -0.529 RESID 205 (T): N 114.855 114.855 113.058 1.797 RESID 205 (T): HA 4.308 4.308 4.405 -0.097 RESID 205 (T): CA 61.673 61.673 62.288 -0.615 RESID 205 (T): CB 69.606 69.606 69.930 -0.324 N HA C CA CB H RESID 3 (K): 1.673 0.061 ----- -0.252 0.574 ----- RESID 4 (T): 3.309 0.041 ----- 1.264 -1.208 ----- RESID 5 (A): 2.038 0.277 ----- -0.087 1.885 ----- RESID 6 (F): 1.375 -0.100 ----- -3.867 -2.815 ----- RESID 7 (I): 3.390 -0.573 ----- -0.811 -3.117 ----- RESID 8 (W): 2.481 -0.508 ----- 2.009 -2.441 ----- RESID 9 (D): 1.173 -0.303 ----- 0.645 -2.147 ----- RESID 10 (L): ----- ----- ----- ----- 1.802 ----- RESID 11 (D): ----- -0.513 ----- 1.803 -1.329 ----- RESID 12 (G): 8.801 ----- ----- 0.315 ----- ----- RESID 13 (T): 0.559 -0.131 ----- 0.291 -1.050 ----- RESID 14 (L): -4.657 -0.320 ----- 1.523 1.204 ----- RESID 15 (L): 0.869 -0.597 ----- 0.707 -0.655 ----- RESID 16 (D): 5.152 0.299 ----- -1.412 -0.888 ----- RESID 17 (S): -1.509 0.109 ----- 0.896 0.498 ----- RESID 18 (Y): -0.150 0.138 ----- 2.693 -1.103 ----- RESID 19 (E): -1.020 0.156 ----- 0.111 -1.180 ----- RESID 20 (A): 1.453 -0.198 ----- 0.105 -0.007 ----- RESID 21 (I): -0.720 -0.044 ----- -1.248 0.526 ----- RESID 22 (L): 2.445 -0.084 ----- 0.351 -0.945 ----- RESID 23 (S): 1.474 -0.045 ----- 0.876 -0.403 ----- RESID 24 (G): -0.476 ----- ----- -0.743 ----- ----- RESID 25 (I): 4.108 -0.784 ----- 1.396 -1.298 ----- RESID 26 (E): 0.391 -0.587 ----- -0.101 0.079 ----- RESID 27 (E): 1.640 -0.233 ----- 0.709 0.293 ----- RESID 28 (T): 1.088 -0.436 ----- 1.400 -1.006 ----- RESID 29 (F): -0.825 0.035 ----- -2.294 -3.493 ----- RESID 30 (A): 1.701 0.100 ----- 0.045 -0.555 ----- RESID 31 (Q): -1.145 -0.245 ----- 0.310 -1.174 ----- RESID 32 (F): -2.029 -0.123 ----- 0.100 0.733 ----- RESID 33 (S): -2.674 -0.196 ----- -0.647 -0.653 ----- RESID 34 (I): 0.500 -0.556 ----- -0.146 0.238 ----- RESID 35 (P): ----- -0.319 ----- 1.345 0.765 ----- RESID 36 (Y): -2.000 0.641 ----- -1.438 2.024 ----- RESID 37 (D): 7.213 -0.197 ----- -0.879 1.249 ----- RESID 38 (K): 1.598 -0.460 ----- 1.296 1.251 ----- RESID 39 (E): -3.731 -0.192 ----- -1.467 -0.451 ----- RESID 40 (K): 0.799 -0.084 ----- -0.353 0.021 ----- RESID 41 (V): 1.973 -0.026 ----- -0.050 -0.552 ----- RESID 42 (R): 1.783 -0.473 ----- 0.840 0.165 ----- RESID 43 (E): -3.768 -0.393 ----- 0.133 -0.236 ----- RESID 44 (F): -2.062 -0.256 ----- 0.393 0.162 ----- RESID 45 (I): -1.973 -0.450 ----- 1.165 0.466 ----- RESID 46 (F): 0.304 -0.212 ----- -0.510 -1.371 ----- RESID 47 (K): 1.866 -0.418 ----- 1.089 -2.023 ----- RESID 48 (Y): 2.823 -0.074 ----- 0.578 -3.635 ----- RESID 49 (S): -3.968 0.094 ----- 0.655 0.855 ----- RESID 50 (V): ----- -0.045 ----- -0.653 -0.722 ----- RESID 51 (Q): 0.752 0.027 ----- -0.043 -0.863 ----- RESID 52 (D): -2.789 -0.110 ----- -0.086 0.110 ----- RESID 53 (L): 1.231 0.383 ----- -0.352 -0.660 ----- RESID 54 (L): -0.846 0.190 ----- -0.221 -1.227 ----- RESID 55 (V): -1.097 -0.025 ----- 0.404 0.606 ----- RESID 56 (R): 0.954 -0.005 ----- 0.855 1.066 ----- RESID 57 (V): -4.518 0.152 ----- -1.411 0.219 ----- RESID 58 (A): 2.628 -0.337 ----- 0.871 -0.316 ----- RESID 59 (E): -0.702 -0.130 ----- 0.559 -0.567 ----- RESID 60 (D): 0.608 -0.245 ----- 0.917 -0.651 ----- RESID 61 (R): -3.017 -0.218 ----- 0.052 -1.966 ----- RESID 62 (N): -2.744 -0.367 ----- 1.241 -0.987 ----- RESID 63 (L): -2.426 -0.098 ----- -1.023 1.607 ----- RESID 64 (D): 0.768 -0.227 ----- -0.334 -2.049 ----- RESID 65 (V): 2.141 -0.333 ----- 0.820 -0.832 ----- RESID 66 (E): 1.943 -0.005 ----- -0.418 -0.585 ----- RESID 67 (V): 0.613 -0.281 ----- 1.037 -0.398 ----- RESID 68 (L): -3.079 0.008 ----- -0.076 0.690 ----- RESID 69 (N): -2.098 -0.074 ----- -1.064 0.207 ----- RESID 70 (Q): 2.261 -0.058 ----- 0.167 -0.584 ----- RESID 71 (V): 1.808 -0.115 ----- 0.492 -0.201 ----- RESID 72 (R): 1.225 -0.231 ----- 0.995 -0.215 ----- RESID 73 (A): 0.477 -0.036 ----- -0.029 -0.709 ----- RESID 74 (Q): -3.018 0.113 ----- -1.763 -0.144 ----- RESID 75 (S): -1.197 0.078 ----- 0.202 1.290 ----- RESID 76 (L): 9.410 0.126 ----- -0.563 -0.027 ----- RESID 77 (A): 2.501 -0.042 ----- -0.167 0.398 ----- RESID 78 (E): -1.269 -0.234 ----- -0.260 0.053 ----- RESID 79 (K): 2.566 -0.420 ----- 0.712 -0.315 ----- RESID 80 (N): -2.342 -0.143 ----- -1.434 -1.211 ----- RESID 81 (A): 0.637 -0.293 ----- 0.458 -0.777 ----- RESID 82 (Q): 3.947 -0.290 ----- 0.951 -2.443 ----- RESID 83 (V): 5.018 -0.422 ----- 0.677 -1.209 ----- RESID 84 (V): 0.008 0.148 ----- -1.382 1.074 ----- RESID 85 (L): -2.903 0.170 ----- 0.742 -0.806 ----- RESID 86 (M): -5.401 -0.345 ----- 1.004 -1.630 ----- RESID 87 (P): ----- 0.080 ----- -0.120 0.798 ----- RESID 88 (G): 0.898 ----- ----- -0.348 ----- ----- RESID 89 (A): -1.196 -0.666 ----- 2.441 1.566 ----- RESID 90 (R): -1.971 -0.318 ----- 1.208 -0.568 ----- RESID 91 (E): -2.208 -0.103 ----- 0.748 -1.046 ----- RESID 92 (V): 2.206 0.232 ----- -0.664 -0.613 ----- RESID 93 (L): 1.937 0.375 ----- -0.099 1.228 ----- RESID 94 (A): -2.305 -0.235 ----- -0.056 0.005 ----- RESID 95 (W): 0.128 -0.055 ----- -0.915 -1.552 ----- RESID 96 (A): 5.913 -0.451 ----- 0.361 0.093 ----- RESID 97 (D): -1.544 -0.081 ----- 0.647 2.124 ----- RESID 98 (E): 1.161 -0.134 ----- -0.180 -0.423 ----- RESID 99 (S): 1.283 -0.150 ----- 0.294 -0.373 ----- RESID 100 (G): -0.081 ----- ----- 0.125 ----- ----- RESID 101 (I): 2.308 -0.457 ----- -0.183 0.427 ----- RESID 102 (Q): 1.025 -0.042 ----- 0.610 1.847 ----- RESID 103 (Q): -1.800 0.583 ----- 0.228 2.111 ----- RESID 104 (F): 2.002 -0.355 ----- -0.652 0.146 ----- RESID 105 (I): 2.236 0.178 ----- -1.139 0.656 ----- RESID 106 (Y): -5.023 0.548 ----- 0.485 -2.542 ----- RESID 107 (T): 2.384 -0.023 ----- -0.638 -0.180 ----- RESID 108 (H): ----- ----- ----- ----- -0.512 ----- RESID 109 (K): 5.117 -0.197 ----- 2.377 -0.102 ----- RESID 110 (G): 1.025 ----- ----- -0.083 ----- ----- RESID 111 (N): -2.158 -0.196 ----- 0.066 -1.260 ----- RESID 112 (N): 2.073 0.113 ----- 0.062 -2.719 ----- RESID 113 (A): -1.590 -0.322 ----- 0.553 0.595 ----- RESID 114 (F): -4.631 -0.329 ----- 0.541 0.257 ----- RESID 115 (T): -2.482 -0.225 ----- -0.864 0.087 ----- RESID 116 (I): -1.757 0.140 ----- -1.386 1.331 ----- RESID 117 (L): -3.475 -0.171 ----- -0.229 -0.387 ----- RESID 118 (K): 0.826 0.238 ----- -0.492 -0.013 ----- RESID 119 (D): 2.907 -0.145 ----- 0.655 -0.992 ----- RESID 120 (L): -0.203 -0.066 ----- -0.575 0.220 ----- RESID 121 (G): 1.960 ----- ----- 0.165 ----- ----- RESID 122 (V): -11.922 0.633 ----- -3.139 2.017 ----- RESID 123 (E): 0.925 -0.397 ----- 0.143 -0.157 ----- RESID 124 (S): -2.251 -0.169 ----- 0.427 -0.560 ----- RESID 125 (Y): -2.398 -0.181 ----- 1.070 0.009 ----- RESID 126 (F): -0.744 -0.396 ----- 0.619 -0.368 ----- RESID 127 (T): 5.060 -0.188 ----- 0.532 -0.176 ----- RESID 128 (E): -1.868 -0.212 ----- 0.982 -0.578 ----- RESID 129 (I): 5.520 -1.050 ----- 1.351 -2.582 ----- RESID 130 (L): 6.216 0.077 ----- -0.671 -2.483 ----- RESID 131 (T): 3.066 0.651 ----- -1.333 0.921 ----- RESID 132 (S): 0.046 0.523 ----- -1.442 -0.667 ----- RESID 133 (Q): 0.852 0.423 ----- -3.018 0.898 ----- RESID 134 (S): 2.158 0.512 ----- 1.204 0.330 ----- RESID 135 (G): -2.672 ----- ----- 0.313 ----- ----- RESID 136 (F): -2.281 0.515 ----- -0.627 1.411 ----- RESID 137 (V): 5.518 -0.219 ----- 0.737 -0.949 ----- RESID 138 (R): 2.867 -0.125 ----- 0.561 0.410 ----- RESID 140 (P): ----- -0.445 ----- 0.756 0.185 ----- RESID 141 (S): 3.856 -0.193 ----- 1.715 0.545 ----- RESID 142 (P): ----- 0.148 ----- -0.625 1.295 ----- RESID 143 (E): 3.456 -0.095 ----- 2.527 1.961 ----- RESID 144 (A): -0.744 -0.583 ----- 0.744 0.569 ----- RESID 145 (A): -6.428 -0.142 ----- 0.108 -0.687 ----- RESID 146 (T): -1.673 -0.293 ----- -0.545 -0.379 ----- RESID 147 (Y): -2.993 0.201 ----- -1.896 -0.619 ----- RESID 148 (L): 2.511 -0.017 ----- 0.512 0.712 ----- RESID 149 (L): -2.267 -0.469 ----- 0.691 0.891 ----- RESID 150 (D): -2.843 -0.098 ----- -0.915 0.470 ----- RESID 151 (K): 1.794 -0.422 ----- 1.352 0.524 ----- RESID 152 (Y): -4.038 -0.258 ----- 0.117 -3.726 ----- RESID 153 (Q): 1.352 -0.069 ----- -0.734 0.327 ----- RESID 154 (L): -0.862 -0.493 ----- 0.612 -1.911 ----- RESID 155 (N): 0.165 0.050 ----- -0.822 0.042 ----- RESID 156 (S): 10.881 -0.641 ----- 2.411 -1.335 ----- RESID 157 (D): -3.240 -0.053 ----- 0.294 -0.269 ----- RESID 158 (N): -0.777 0.161 ----- -1.467 1.139 ----- RESID 159 (T): 1.451 0.114 ----- 1.033 -0.722 ----- RESID 160 (Y): -0.562 -0.422 ----- -1.483 -0.054 ----- RESID 161 (Y): -0.572 0.709 ----- -0.055 -0.824 ----- RESID 162 (I): 2.486 0.345 ----- -0.125 0.873 ----- RESID 163 (G): -2.504 ----- ----- 1.838 ----- ----- RESID 164 (D): -3.328 -0.150 ----- 0.443 -0.412 ----- RESID 165 (R): 1.690 0.253 ----- -0.639 1.224 ----- RESID 166 (T): 5.362 -0.582 ----- 3.355 -1.128 ----- RESID 167 (L): -1.416 0.042 ----- -0.440 0.309 ----- RESID 168 (D): 2.095 -0.367 ----- 0.686 0.653 ----- RESID 169 (V): 1.747 -0.251 ----- 3.430 -2.057 ----- RESID 170 (E): -3.900 -0.163 ----- -0.627 -0.294 ----- RESID 171 (F): 1.296 0.273 ----- -1.520 1.791 ----- RESID 172 (A): 1.181 -0.431 ----- 0.517 0.719 ----- RESID 173 (Q): 0.351 -0.106 ----- 0.300 -0.739 ----- RESID 174 (N): 1.261 -0.212 ----- -0.896 -1.686 ----- RESID 175 (S): 0.047 -0.436 ----- 0.125 -0.787 ----- RESID 176 (G): -1.031 ----- ----- 0.313 ----- ----- RESID 177 (I): -1.876 0.130 ----- 0.094 -2.966 ----- RESID 178 (Q): -0.727 -0.615 ----- 0.337 0.348 ----- RESID 179 (S): -1.795 0.201 ----- -2.036 -1.690 ----- RESID 180 (I): 7.188 0.060 ----- 0.427 -0.669 ----- RESID 181 (N): 2.571 0.318 ----- 0.774 2.502 ----- RESID 182 (F): 6.589 0.471 ----- -1.519 1.383 ----- RESID 183 (L): 10.049 -0.399 ----- 1.392 -2.159 ----- RESID 184 (E): -4.120 -0.480 ----- -1.437 -0.015 ----- RESID 185 (S): -0.827 -0.128 ----- -0.703 -0.844 ----- RESID 186 (T): -0.869 -0.461 ----- 1.306 0.071 ----- RESID 187 (Y): 0.286 0.126 ----- -0.894 -3.897 ----- RESID 188 (E): 13.201 -0.292 ----- 2.216 -0.892 ----- RESID 189 (G): ----- ----- ----- 0.869 ----- ----- RESID 190 (N): -1.501 0.111 ----- 0.818 0.862 ----- RESID 191 (H): 1.790 -0.474 ----- -1.143 -4.243 ----- RESID 192 (R): -0.532 -0.060 ----- -0.293 -0.660 ----- RESID 193 (I): 0.613 -0.471 ----- 0.744 -0.466 ----- RESID 194 (Q): -2.398 -0.255 ----- 0.562 -0.309 ----- RESID 195 (A): 0.538 -0.107 ----- -0.883 1.234 ----- RESID 196 (L): 2.268 -0.291 ----- 0.656 0.041 ----- RESID 197 (A): -3.589 0.066 ----- -0.851 0.200 ----- RESID 198 (D): -3.139 -0.134 ----- -1.154 0.827 ----- RESID 199 (I): 1.659 -0.338 ----- 1.363 -0.770 ----- RESID 200 (S): -2.985 -0.281 ----- -0.316 -1.227 ----- RESID 201 (R): -2.384 -0.074 ----- -1.214 -0.155 ----- RESID 202 (I): 0.747 -0.244 ----- 0.083 -0.078 ----- RESID 203 (F): -0.334 -0.404 ----- 0.944 1.257 ----- RESID 204 (E): 1.868 -0.280 ----- 0.403 -0.529 ----- RESID 205 (T): 1.797 -0.097 ----- -0.615 -0.324 ----- DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 194 Average Difference: -0.379 +/- 3.178 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 202 Average Difference: 0.119 +/- 0.310 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: 1.083 ppm Count: 201 Average Difference: -0.111 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 193 Average Difference: 0.287 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.405 -0.591 RESID 2 (Q): HA 4.247 4.247 4.299 -0.052 RESID 2 (Q): CA 55.830 55.830 55.731 0.099 RESID 2 (Q): CB 29.136 29.136 29.620 -0.484 RESID 3 (K): N 122.403 122.403 121.012 1.391 RESID 3 (K): HA 4.184 4.184 4.043 0.141 RESID 3 (K): CA 56.803 56.803 57.544 -0.741 RESID 3 (K): CB 32.088 32.088 31.962 0.126 RESID 4 (T): N 122.564 122.564 118.486 4.078 RESID 4 (T): HA 5.060 5.060 5.124 -0.064 RESID 4 (T): CA 62.390 62.390 61.029 1.361 RESID 4 (T): CB 70.750 70.750 72.113 -1.363 RESID 5 (A): N 127.062 127.062 124.975 2.087 RESID 5 (A): HA 5.577 5.577 5.118 0.459 RESID 5 (A): CA 50.324 50.324 50.429 -0.105 RESID 5 (A): CB 24.441 24.441 22.703 1.738 RESID 6 (F): N 121.363 121.363 119.116 2.247 RESID 6 (F): HA 5.576 5.576 5.741 -0.165 RESID 6 (F): CA 51.706 51.706 55.855 -4.149 RESID 6 (F): CB 41.224 41.224 44.110 -2.886 RESID 7 (I): N 123.065 123.065 119.734 3.331 RESID 7 (I): HA 4.560 4.560 5.142 -0.582 RESID 7 (I): CA 59.953 59.953 60.756 -0.803 RESID 7 (I): CB 39.488 39.488 42.096 -2.608 RESID 8 (W): N 127.163 127.163 124.364 2.799 RESID 8 (W): HA 4.349 4.349 5.508 -1.159 RESID 8 (W): CA 58.419 58.419 56.202 2.217 RESID 8 (W): CB 30.679 30.679 33.252 -2.573 RESID 9 (D): N 119.770 119.770 118.041 1.729 RESID 9 (D): HA 5.008 5.008 5.234 -0.226 RESID 9 (D): CA 52.650 52.650 52.093 0.558 RESID 9 (D): CB 42.458 42.458 44.631 -2.173 RESID 10 (L): CB 44.069 44.069 42.888 1.181 RESID 11 (D): HA 4.170 4.170 4.516 -0.346 RESID 11 (D): CA 57.210 57.210 54.272 2.938 RESID 11 (D): CB 40.580 40.580 41.438 -0.858 RESID 12 (G): N 113.460 113.460 104.180 9.280 RESID 12 (G): CA 45.817 45.817 45.112 0.705 RESID 13 (T): N 114.900 114.900 115.041 -0.141 RESID 13 (T): HA 4.280 4.280 4.316 -0.036 RESID 13 (T): CA 64.702 64.702 65.229 -0.527 RESID 13 (T): CB 68.325 68.325 69.348 -1.023 RESID 14 (L): N 115.127 115.127 118.430 -3.303 RESID 14 (L): HA 4.319 4.319 4.526 -0.207 RESID 14 (L): CA 55.551 55.551 54.557 0.994 RESID 14 (L): CB 45.022 45.022 42.907 2.115 RESID 15 (L): N 114.497 114.497 113.716 0.781 RESID 15 (L): HA 4.555 4.555 4.926 -0.371 RESID 15 (L): CA 52.747 52.747 52.504 0.243 RESID 15 (L): CB 43.387 43.387 44.700 -1.313 RESID 16 (D): N 124.003 124.003 119.857 4.146 RESID 16 (D): HA 4.981 4.981 4.800 0.181 RESID 16 (D): CA 52.322 52.322 54.042 -1.720 RESID 16 (D): CB 39.475 39.475 40.453 -0.978 RESID 17 (S): N 114.347 114.347 117.186 -2.839 RESID 17 (S): HA 4.745 4.745 4.570 0.175 RESID 17 (S): CA 57.390 57.390 58.076 -0.686 RESID 17 (S): CB 63.756 63.756 63.657 0.099 RESID 18 (Y): N 122.052 122.052 122.721 -0.669 RESID 18 (Y): HA 4.213 4.213 4.110 0.103 RESID 18 (Y): CA 63.037 63.037 61.731 1.306 RESID 18 (Y): CB 36.913 36.913 37.654 -0.741 RESID 19 (E): N 118.110 118.110 120.473 -2.363 RESID 19 (E): HA 4.022 4.022 3.847 0.175 RESID 19 (E): CA 59.617 59.617 60.288 -0.671 RESID 19 (E): CB 28.225 28.225 29.244 -1.019 RESID 20 (A): N 123.891 123.891 121.384 2.507 RESID 20 (A): HA 3.855 3.855 4.098 -0.243 RESID 20 (A): CA 55.197 55.197 54.830 0.367 RESID 20 (A): CB 18.324 18.324 18.278 0.046 RESID 21 (I): N 119.273 119.273 118.464 0.809 RESID 21 (I): HA 3.585 3.585 3.617 -0.032 RESID 21 (I): CA 64.297 64.297 65.239 -0.942 RESID 21 (I): CB 38.337 38.337 38.153 0.184 RESID 22 (L): N 121.307 121.307 120.308 0.999 RESID 22 (L): HA 3.875 3.875 3.993 -0.118 RESID 22 (L): CA 58.470 58.470 58.007 0.463 RESID 22 (L): CB 39.871 39.871 41.362 -1.492 RESID 23 (S): N 116.237 116.237 114.052 2.185 RESID 23 (S): HA 4.085 4.085 4.241 -0.156 RESID 23 (S): CA 62.551 62.551 60.681 1.870 RESID 23 (S): CB 62.334 62.334 62.816 -0.483 RESID 24 (G): N 109.813 109.813 109.174 0.639 RESID 24 (G): CA 46.744 46.744 46.511 0.233 RESID 25 (I): N 125.721 125.721 122.811 2.910 RESID 25 (I): HA 3.208 3.208 3.786 -0.578 RESID 25 (I): CA 65.163 65.163 64.393 0.770 RESID 25 (I): CB 36.781 36.781 37.587 -0.805 RESID 26 (E): N 122.409 122.409 120.027 2.382 RESID 26 (E): HA 2.424 2.424 2.906 -0.482 RESID 26 (E): CA 59.967 59.967 59.649 0.318 RESID 26 (E): CB 28.857 28.857 28.660 0.197 RESID 27 (E): N 118.448 118.448 118.722 -0.274 RESID 27 (E): HA 3.916 3.916 4.074 -0.158 RESID 27 (E): CA 59.390 59.390 59.307 0.083 RESID 27 (E): CB 29.837 29.837 29.508 0.330 RESID 28 (T): N 117.810 117.810 116.757 1.053 RESID 28 (T): HA 3.778 3.778 4.149 -0.371 RESID 28 (T): CA 67.418 67.418 66.628 0.790 RESID 28 (T): CB 68.057 68.057 68.670 -0.613 RESID 29 (F): N 121.353 121.353 120.190 1.163 RESID 29 (F): HA 4.223 4.223 4.282 -0.059 RESID 29 (F): CA 59.329 59.329 60.658 -1.329 RESID 29 (F): CB 34.988 34.988 38.150 -3.162 RESID 30 (A): N 121.612 121.612 121.706 -0.094 RESID 30 (A): HA 4.190 4.190 4.042 0.148 RESID 30 (A): CA 55.066 55.066 55.036 0.030 RESID 30 (A): CB 17.523 17.523 18.151 -0.628 RESID 31 (Q): N 117.110 117.110 117.962 -0.852 RESID 31 (Q): HA 3.850 3.850 4.040 -0.190 RESID 31 (Q): CA 58.169 58.169 57.941 0.228 RESID 31 (Q): CB 27.732 27.732 28.901 -1.169 RESID 32 (F): N 114.473 114.473 116.441 -1.968 RESID 32 (F): HA 4.551 4.551 4.663 -0.112 RESID 32 (F): CA 57.540 57.540 57.324 0.216 RESID 32 (F): CB 40.387 40.387 39.450 0.937 RESID 33 (S): N 113.652 113.652 114.958 -1.306 RESID 33 (S): HA 3.925 3.925 4.115 -0.190 RESID 33 (S): CA 58.846 58.846 59.450 -0.604 RESID 33 (S): CB 61.052 61.052 61.986 -0.934 RESID 34 (I): N 122.257 122.257 122.821 -0.564 RESID 34 (I): HA 3.970 3.970 4.420 -0.450 RESID 34 (I): CA 58.227 58.227 58.883 -0.656 RESID 34 (I): CB 39.020 39.020 38.644 0.376 RESID 35 (P): HA 4.158 4.158 4.462 -0.304 RESID 35 (P): CA 63.986 63.986 62.982 1.004 RESID 35 (P): CB 31.901 31.901 31.869 0.032 RESID 36 (Y): N 125.280 125.280 124.348 0.932 RESID 36 (Y): HA 4.652 4.652 4.563 0.089 RESID 36 (Y): CA 57.238 57.238 57.468 -0.230 RESID 36 (Y): CB 41.453 41.453 40.113 1.340 RESID 37 (D): N 130.120 130.120 124.691 5.429 RESID 37 (D): HA 4.441 4.441 4.667 -0.226 RESID 37 (D): CA 51.992 51.992 53.245 -1.253 RESID 37 (D): CB 42.016 42.016 42.826 -0.810 RESID 38 (K): N 125.978 125.978 126.480 -0.502 RESID 38 (K): HA 3.144 3.144 3.734 -0.590 RESID 38 (K): CA 60.355 60.355 58.675 1.681 RESID 38 (K): CB 33.554 33.554 32.640 0.914 RESID 39 (E): N 114.411 114.411 118.786 -4.375 RESID 39 (E): HA 3.944 3.944 3.984 -0.040 RESID 39 (E): CA 58.622 58.622 60.232 -1.610 RESID 39 (E): CB 28.674 28.674 29.244 -0.570 RESID 40 (K): N 120.252 120.252 118.719 1.533 RESID 40 (K): HA 4.037 4.037 4.030 0.007 RESID 40 (K): CA 58.647 58.647 59.480 -0.833 RESID 40 (K): CB 32.272 32.272 32.110 0.162 RESID 41 (V): N 122.149 122.149 119.857 2.292 RESID 41 (V): HA 3.477 3.477 3.483 -0.006 RESID 41 (V): CA 67.209 67.209 66.562 0.647 RESID 41 (V): CB 30.955 30.955 31.130 -0.175 RESID 42 (R): N 120.182 120.182 119.299 0.883 RESID 42 (R): HA 3.528 3.528 3.842 -0.314 RESID 42 (R): CA 60.002 60.002 59.867 0.134 RESID 42 (R): CB 29.920 29.920 29.896 0.024 RESID 43 (E): N 115.453 115.453 118.968 -3.515 RESID 43 (E): HA 3.850 3.850 3.953 -0.103 RESID 43 (E): CA 59.047 59.047 59.203 -0.156 RESID 43 (E): CB 29.688 29.688 29.547 0.141 RESID 44 (F): N 119.694 119.694 121.244 -1.550 RESID 44 (F): HA 4.131 4.131 4.348 -0.217 RESID 44 (F): CA 62.113 62.113 61.657 0.456 RESID 44 (F): CB 39.815 39.815 39.606 0.209 RESID 45 (I): N 113.389 113.389 115.569 -2.180 RESID 45 (I): HA 3.892 3.892 4.221 -0.329 RESID 45 (I): CA 64.764 64.764 64.173 0.591 RESID 45 (I): CB 37.783 37.783 37.499 0.284 RESID 46 (F): N 119.349 119.349 118.613 0.736 RESID 46 (F): HA 4.249 4.249 4.215 0.034 RESID 46 (F): CA 59.203 59.203 59.873 -0.670 RESID 46 (F): CB 38.529 38.529 39.526 -0.997 RESID 47 (K): N 119.458 119.458 116.679 2.779 RESID 47 (K): HA 3.793 3.793 4.105 -0.312 RESID 47 (K): CA 58.171 58.171 56.320 1.851 RESID 47 (K): CB 33.615 33.615 35.809 -2.194 RESID 48 (Y): N 119.211 119.211 115.595 3.616 RESID 48 (Y): HA 4.640 4.640 4.629 0.011 RESID 48 (Y): CA 56.263 56.263 56.384 -0.121 RESID 48 (Y): CB 36.947 36.947 40.532 -3.585 RESID 49 (S): N 110.613 110.613 114.212 -3.599 RESID 49 (S): HA 4.790 4.790 4.734 0.056 RESID 49 (S): CA 57.955 57.955 56.227 1.728 RESID 49 (S): CB 65.271 65.271 64.775 0.497 RESID 50 (V): HA 3.689 3.689 3.812 -0.123 RESID 50 (V): CA 66.710 66.710 66.927 -0.217 RESID 50 (V): CB 31.236 31.236 32.062 -0.826 RESID 51 (Q): N 120.020 120.020 118.328 1.692 RESID 51 (Q): HA 3.907 3.907 3.999 -0.092 RESID 51 (Q): CA 59.509 59.509 59.559 -0.050 RESID 51 (Q): CB 27.360 27.360 28.284 -0.924 RESID 52 (D): N 116.384 116.384 120.299 -3.915 RESID 52 (D): HA 4.307 4.307 4.433 -0.126 RESID 52 (D): CA 57.493 57.493 57.142 0.350 RESID 52 (D): CB 40.877 40.877 40.629 0.248 RESID 53 (L): N 121.833 121.833 121.510 0.323 RESID 53 (L): HA 3.636 3.636 3.275 0.361 RESID 53 (L): CA 57.677 57.677 57.800 -0.123 RESID 53 (L): CB 40.864 40.864 41.452 -0.588 RESID 54 (L): N 117.282 117.282 118.639 -1.357 RESID 54 (L): HA 3.877 3.877 3.891 -0.014 RESID 54 (L): CA 57.851 57.851 58.145 -0.294 RESID 54 (L): CB 40.004 40.004 41.403 -1.399 RESID 55 (V): N 118.307 118.307 119.941 -1.634 RESID 55 (V): HA 3.436 3.436 3.576 -0.140 RESID 55 (V): CA 66.618 66.618 66.252 0.366 RESID 55 (V): CB 31.999 31.999 30.724 1.276 RESID 56 (R): N 119.881 119.881 119.630 0.251 RESID 56 (R): HA 3.982 3.982 4.028 -0.046 RESID 56 (R): CA 58.609 58.609 58.236 0.373 RESID 56 (R): CB 29.933 29.933 29.073 0.860 RESID 57 (V): N 115.815 115.815 119.594 -3.779 RESID 57 (V): HA 3.730 3.730 3.679 0.051 RESID 57 (V): CA 64.976 64.976 65.761 -0.785 RESID 57 (V): CB 31.216 31.216 30.773 0.444 RESID 58 (A): N 122.132 122.132 122.381 -0.249 RESID 58 (A): HA 3.640 3.640 3.792 -0.152 RESID 58 (A): CA 55.345 55.345 55.571 -0.226 RESID 58 (A): CB 17.556 17.556 17.907 -0.351 RESID 59 (E): N 117.496 117.496 119.831 -2.335 RESID 59 (E): HA 4.004 4.004 3.961 0.043 RESID 59 (E): CA 58.871 58.871 59.059 -0.188 RESID 59 (E): CB 29.244 29.244 29.308 -0.064 RESID 60 (D): N 118.807 118.807 119.857 -1.050 RESID 60 (D): HA 4.298 4.298 4.380 -0.082 RESID 60 (D): CA 56.881 56.881 56.671 0.210 RESID 60 (D): CB 41.121 41.121 40.951 0.170 RESID 61 (R): N 114.261 114.261 116.595 -2.334 RESID 61 (R): HA 4.312 4.312 4.304 0.008 RESID 61 (R): CA 54.130 54.130 55.482 -1.352 RESID 61 (R): CB 29.993 29.993 30.248 -0.255 RESID 62 (N): N 117.542 117.542 115.305 2.237 RESID 62 (N): HA 4.329 4.329 4.263 0.066 RESID 62 (N): CA 54.228 54.228 54.236 -0.008 RESID 62 (N): CB 36.795 36.795 37.757 -0.962 RESID 63 (L): N 117.915 117.915 118.094 -0.179 RESID 63 (L): HA 4.536 4.536 4.730 -0.194 RESID 63 (L): CA 52.588 52.588 53.556 -0.968 RESID 63 (L): CB 45.196 45.196 45.031 0.165 RESID 64 (D): N 120.276 120.276 119.444 0.832 RESID 64 (D): HA 4.585 4.585 4.891 -0.306 RESID 64 (D): CA 52.711 52.711 53.139 -0.428 RESID 64 (D): CB 41.699 41.699 43.072 -1.373 RESID 65 (V): N 128.221 128.221 125.233 2.988 RESID 65 (V): HA 3.408 3.408 3.643 -0.235 RESID 65 (V): CA 65.238 65.238 65.499 -0.261 RESID 65 (V): CB 31.564 31.564 32.179 -0.615 RESID 66 (E): N 120.317 120.317 118.182 2.135 RESID 66 (E): HA 4.119 4.119 4.078 0.041 RESID 66 (E): CA 58.740 58.740 59.168 -0.428 RESID 66 (E): CB 28.611 28.611 28.801 -0.190 RESID 67 (V): N 120.128 120.128 119.567 0.561 RESID 67 (V): HA 3.704 3.704 3.810 -0.106 RESID 67 (V): CA 65.671 65.671 65.404 0.267 RESID 67 (V): CB 31.416 31.416 31.841 -0.425 RESID 68 (L): N 118.223 118.223 120.583 -2.360 RESID 68 (L): HA 3.720 3.720 3.816 -0.096 RESID 68 (L): CA 58.337 58.337 57.879 0.459 RESID 68 (L): CB 41.701 41.701 41.109 0.592 RESID 69 (N): N 115.822 115.822 117.028 -1.206 RESID 69 (N): HA 4.258 4.258 4.425 -0.167 RESID 69 (N): CA 55.971 55.971 56.374 -0.403 RESID 69 (N): CB 38.425 38.425 38.213 0.212 RESID 70 (Q): N 121.411 121.411 118.866 2.545 RESID 70 (Q): HA 4.012 4.012 4.191 -0.179 RESID 70 (Q): CA 58.849 58.849 58.524 0.325 RESID 70 (Q): CB 28.149 28.149 29.203 -1.054 RESID 71 (V): N 120.434 120.434 120.382 0.052 RESID 71 (V): HA 3.613 3.613 3.784 -0.171 RESID 71 (V): CA 66.367 66.367 66.423 -0.056 RESID 71 (V): CB 31.585 31.585 31.691 -0.106 RESID 72 (R): N 122.174 122.174 120.556 1.618 RESID 72 (R): HA 3.834 3.834 4.116 -0.282 RESID 72 (R): CA 59.718 59.718 58.904 0.814 RESID 72 (R): CB 30.068 30.068 30.110 -0.042 RESID 73 (A): N 120.614 120.614 121.197 -0.583 RESID 73 (A): HA 3.953 3.953 4.219 -0.266 RESID 73 (A): CA 54.381 54.381 54.207 0.174 RESID 73 (A): CB 18.135 18.135 18.849 -0.714 RESID 74 (Q): N 114.424 114.424 116.050 -1.626 RESID 74 (Q): HA 4.275 4.275 4.259 0.016 RESID 74 (Q): CA 54.842 54.842 55.533 -0.691 RESID 74 (Q): CB 28.863 28.863 28.391 0.472 RESID 75 (S): N 113.737 113.737 116.582 -2.845 RESID 75 (S): HA 4.222 4.222 4.580 -0.358 RESID 75 (S): CA 58.931 58.931 59.363 -0.432 RESID 75 (S): CB 63.641 63.641 63.631 0.010 RESID 76 (L): N 132.236 132.236 126.376 5.860 RESID 76 (L): HA 4.049 4.049 4.273 -0.224 RESID 76 (L): CA 56.992 56.992 56.316 0.676 RESID 76 (L): CB 41.652 41.652 41.846 -0.194 RESID 77 (A): N 122.734 122.734 121.869 0.865 RESID 77 (A): HA 3.905 3.905 3.863 0.042 RESID 77 (A): CA 54.677 54.677 55.584 -0.907 RESID 77 (A): CB 18.300 18.300 18.357 -0.057 RESID 78 (E): N 116.091 116.091 116.903 -0.812 RESID 78 (E): HA 3.849 3.849 4.179 -0.330 RESID 78 (E): CA 58.714 58.714 58.530 0.184 RESID 78 (E): CB 29.120 29.120 28.377 0.743 RESID 79 (K): N 119.239 119.239 116.975 2.264 RESID 79 (K): HA 3.940 3.940 4.311 -0.371 RESID 79 (K): CA 58.657 58.657 57.893 0.764 RESID 79 (K): CB 32.541 32.541 32.924 -0.383 RESID 80 (N): N 114.534 114.534 116.887 -2.353 RESID 80 (N): HA 4.577 4.577 4.619 -0.042 RESID 80 (N): CA 52.937 52.937 54.710 -1.773 RESID 80 (N): CB 38.585 38.585 39.770 -1.185 RESID 81 (A): N 123.795 123.795 122.911 0.884 RESID 81 (A): HA 4.126 4.126 4.383 -0.257 RESID 81 (A): CA 52.384 52.384 51.941 0.444 RESID 81 (A): CB 19.065 19.065 19.916 -0.851 RESID 82 (Q): N 120.773 120.773 118.461 2.312 RESID 82 (Q): HA 4.246 4.246 4.410 -0.164 RESID 82 (Q): CA 55.792 55.792 55.106 0.686 RESID 82 (Q): CB 28.931 28.931 30.207 -1.276 RESID 83 (V): N 124.751 124.751 120.409 4.342 RESID 83 (V): HA 4.179 4.179 4.397 -0.218 RESID 83 (V): CA 61.998 61.998 61.366 0.632 RESID 83 (V): CB 33.163 33.163 33.487 -0.324 RESID 84 (V): N 117.432 117.432 121.936 -4.504 RESID 84 (V): HA 4.637 4.637 4.495 0.142 RESID 84 (V): CA 58.712 58.712 59.209 -0.497 RESID 84 (V): CB 35.158 35.158 32.950 2.208 RESID 85 (L): N 119.969 119.969 121.228 -1.259 RESID 85 (L): HA 4.584 4.584 4.497 0.087 RESID 85 (L): CA 54.538 54.538 54.302 0.236 RESID 85 (L): CB 42.554 42.554 43.859 -1.305 RESID 86 (M): N 120.935 120.935 123.346 -2.411 RESID 86 (M): HA 4.493 4.493 4.942 -0.449 RESID 86 (M): CA 53.201 53.201 51.778 1.423 RESID 86 (M): CB 31.619 31.619 33.060 -1.441 RESID 87 (P): HA 4.343 4.343 4.363 -0.020 RESID 87 (P): CA 64.058 64.058 64.399 -0.341 RESID 87 (P): CB 31.414 31.414 31.790 -0.376 RESID 88 (G): N 113.384 113.384 112.100 1.284 RESID 88 (G): CA 45.567 45.567 44.914 0.653 RESID 89 (A): N 123.112 123.112 123.863 -0.751 RESID 89 (A): HA 3.863 3.863 4.405 -0.542 RESID 89 (A): CA 55.435 55.435 53.261 2.174 RESID 89 (A): CB 20.206 20.206 18.503 1.703 RESID 90 (R): N 116.517 116.517 117.892 -1.375 RESID 90 (R): HA 3.524 3.524 3.996 -0.472 RESID 90 (R): CA 60.278 60.278 58.562 1.716 RESID 90 (R): CB 29.361 29.361 29.916 -0.555 RESID 91 (E): N 117.674 117.674 119.206 -1.532 RESID 91 (E): HA 3.904 3.904 4.096 -0.192 RESID 91 (E): CA 60.710 60.710 59.533 1.177 RESID 91 (E): CB 28.357 28.357 29.466 -1.109 RESID 92 (V): N 121.435 121.435 120.712 0.723 RESID 92 (V): HA 4.231 4.231 3.972 0.259 RESID 92 (V): CA 65.955 65.955 66.392 -0.437 RESID 92 (V): CB 31.110 31.110 32.124 -1.014 RESID 93 (L): N 122.574 122.574 120.204 2.370 RESID 93 (L): HA 3.958 3.958 3.805 0.153 RESID 93 (L): CA 58.084 58.084 57.860 0.224 RESID 93 (L): CB 40.955 40.955 39.395 1.560 RESID 94 (A): N 118.710 118.710 120.576 -1.866 RESID 94 (A): HA 3.922 3.922 4.164 -0.242 RESID 94 (A): CA 54.930 54.930 54.855 0.076 RESID 94 (A): CB 18.285 18.285 18.204 0.080 RESID 95 (W): N 121.304 121.304 121.437 -0.133 RESID 95 (W): HA 4.073 4.073 4.133 -0.060 RESID 95 (W): CA 61.147 61.147 61.489 -0.342 RESID 95 (W): CB 27.769 27.769 29.126 -1.357 RESID 96 (A): N 125.853 125.853 120.118 5.735 RESID 96 (A): HA 2.621 2.621 2.713 -0.092 RESID 96 (A): CA 54.953 54.953 54.542 0.411 RESID 96 (A): CB 17.740 17.740 17.430 0.310 RESID 97 (D): N 118.094 118.094 119.209 -1.115 RESID 97 (D): HA 4.162 4.162 4.226 -0.064 RESID 97 (D): CA 57.550 57.550 57.044 0.506 RESID 97 (D): CB 43.189 43.189 40.916 2.273 RESID 98 (E): N 120.130 120.130 119.240 0.890 RESID 98 (E): HA 3.828 3.828 4.001 -0.173 RESID 98 (E): CA 58.620 58.620 58.686 -0.066 RESID 98 (E): CB 29.005 29.005 29.569 -0.564 RESID 99 (S): N 112.957 112.957 111.991 0.966 RESID 99 (S): HA 4.021 4.021 4.097 -0.076 RESID 99 (S): CA 58.908 58.908 58.900 0.008 RESID 99 (S): CB 62.867 62.867 63.014 -0.147 RESID 100 (G): N 108.185 108.185 107.904 0.281 RESID 100 (G): CA 45.374 45.374 45.348 0.026 RESID 101 (I): N 123.259 123.259 120.884 2.375 RESID 101 (I): HA 3.415 3.415 3.841 -0.426 RESID 101 (I): CA 61.293 61.293 61.264 0.029 RESID 101 (I): CB 37.746 37.746 36.908 0.838 RESID 102 (Q): N 128.828 128.828 127.317 1.511 RESID 102 (Q): HA 3.988 3.988 3.941 0.047 RESID 102 (Q): CA 56.172 56.172 55.321 0.851 RESID 102 (Q): CB 30.265 30.265 27.611 2.654 RESID 103 (Q): N 121.585 121.585 123.446 -1.861 RESID 103 (Q): HA 5.871 5.871 5.200 0.671 RESID 103 (Q): CA 55.881 55.881 55.510 0.371 RESID 103 (Q): CB 33.253 33.253 30.812 2.441 RESID 104 (F): N 120.327 120.327 118.076 2.251 RESID 104 (F): HA 5.377 5.377 5.859 -0.482 RESID 104 (F): CA 55.957 55.957 56.831 -0.874 RESID 104 (F): CB 44.324 44.324 44.194 0.130 RESID 105 (I): N 120.427 120.427 116.632 3.795 RESID 105 (I): HA 5.277 5.277 5.220 0.057 RESID 105 (I): CA 59.076 59.076 60.400 -1.324 RESID 105 (I): CB 43.036 43.036 43.038 -0.002 RESID 106 (Y): N 123.027 123.027 125.985 -2.958 RESID 106 (Y): HA 5.706 5.706 5.309 0.397 RESID 106 (Y): CA 56.801 56.801 56.227 0.574 RESID 106 (Y): CB 38.800 38.800 41.730 -2.930 RESID 107 (T): N 124.164 124.164 120.255 3.909 RESID 107 (T): HA 4.737 4.737 4.668 0.069 RESID 107 (T): CA 57.450 57.450 58.638 -1.188 RESID 107 (T): CB 70.580 70.580 71.125 -0.545 RESID 108 (H): CB 29.242 29.242 30.344 -1.102 RESID 109 (K): N 125.156 125.156 121.253 3.903 RESID 109 (K): HA 4.124 4.124 4.184 -0.060 RESID 109 (K): CA 57.887 57.887 56.582 1.305 RESID 109 (K): CB 33.884 33.884 33.591 0.293 RESID 110 (G): N 107.585 107.585 109.747 -2.162 RESID 110 (G): CA 44.252 44.252 44.640 -0.388 RESID 111 (N): N 116.521 116.521 118.434 -1.913 RESID 111 (N): HA 4.577 4.577 4.648 -0.071 RESID 111 (N): CA 55.173 55.173 55.637 -0.464 RESID 111 (N): CB 37.272 37.272 38.513 -1.241 RESID 112 (N): N 119.869 119.869 117.793 2.076 RESID 112 (N): HA 4.578 4.578 4.550 0.028 RESID 112 (N): CA 55.348 55.348 55.082 0.266 RESID 112 (N): CB 35.821 35.821 38.385 -2.564 RESID 113 (A): N 120.951 120.951 123.156 -2.205 RESID 113 (A): HA 3.547 3.547 3.873 -0.326 RESID 113 (A): CA 55.663 55.663 55.047 0.615 RESID 113 (A): CB 18.456 18.456 17.882 0.574 RESID 114 (F): N 112.128 112.128 116.469 -4.341 RESID 114 (F): HA 3.822 3.822 4.216 -0.394 RESID 114 (F): CA 62.380 62.380 61.609 0.770 RESID 114 (F): CB 38.583 38.583 38.326 0.257 RESID 115 (T): N 114.082 114.082 117.338 -3.256 RESID 115 (T): HA 3.789 3.789 3.973 -0.184 RESID 115 (T): CA 65.689 65.689 67.517 -1.828 RESID 115 (T): CB 68.577 68.577 68.484 0.093 RESID 116 (I): N 121.065 121.065 122.139 -1.074 RESID 116 (I): HA 3.758 3.758 3.604 0.154 RESID 116 (I): CA 64.654 64.654 66.037 -1.383 RESID 116 (I): CB 38.977 38.977 37.709 1.268 RESID 117 (L): N 116.126 116.126 119.467 -3.341 RESID 117 (L): HA 3.735 3.735 3.882 -0.147 RESID 117 (L): CA 57.642 57.642 58.312 -0.670 RESID 117 (L): CB 41.196 41.196 41.233 -0.037 RESID 118 (K): N 119.753 119.753 119.510 0.243 RESID 118 (K): HA 4.260 4.260 3.998 0.262 RESID 118 (K): CA 59.008 59.008 59.943 -0.935 RESID 118 (K): CB 32.072 32.072 32.134 -0.062 RESID 119 (D): N 123.294 123.294 120.307 2.987 RESID 119 (D): HA 4.318 4.318 4.440 -0.122 RESID 119 (D): CA 57.456 57.456 56.839 0.617 RESID 119 (D): CB 39.937 39.937 40.965 -1.028 RESID 120 (L): N 116.265 116.265 117.796 -1.531 RESID 120 (L): HA 4.339 4.339 4.351 -0.012 RESID 120 (L): CA 54.787 54.787 55.086 -0.299 RESID 120 (L): CB 42.807 42.807 42.768 0.039 RESID 121 (G): N 107.679 107.679 106.625 1.054 RESID 121 (G): CA 46.536 46.536 46.203 0.333 RESID 122 (V): N 106.458 106.458 114.053 -7.595 RESID 122 (V): HA 4.736 4.736 4.514 0.222 RESID 122 (V): CA 59.678 59.678 62.134 -2.456 RESID 122 (V): CB 33.131 33.131 32.449 0.682 RESID 123 (E): N 123.570 123.570 123.949 -0.379 RESID 123 (E): HA 3.903 3.903 4.332 -0.429 RESID 123 (E): CA 59.787 59.787 60.091 -0.304 RESID 123 (E): CB 28.359 28.359 28.470 -0.111 RESID 124 (S): N 111.925 111.925 114.619 -2.694 RESID 124 (S): HA 4.054 4.054 4.216 -0.162 RESID 124 (S): CA 59.945 59.945 60.324 -0.379 RESID 124 (S): CB 62.342 62.342 62.427 -0.085 RESID 125 (Y): N 116.799 116.799 118.656 -1.857 RESID 125 (Y): HA 3.901 3.901 4.027 -0.126 RESID 125 (Y): CA 59.927 59.927 59.941 -0.014 RESID 125 (Y): CB 37.344 37.344 38.060 -0.716 RESID 126 (F): N 114.900 114.900 117.910 -3.010 RESID 126 (F): HA 4.437 4.437 4.716 -0.279 RESID 126 (F): CA 56.868 56.868 57.113 -0.245 RESID 126 (F): CB 40.104 40.104 37.909 2.195 RESID 127 (T): N 123.007 123.007 118.809 4.198 RESID 127 (T): HA 3.890 3.890 3.998 -0.108 RESID 127 (T): CA 66.202 66.202 66.109 0.093 RESID 127 (T): CB 69.043 69.043 69.130 -0.087 RESID 128 (E): N 116.250 116.250 118.703 -2.453 RESID 128 (E): HA 4.632 4.632 4.790 -0.158 RESID 128 (E): CA 57.061 57.061 56.051 1.010 RESID 128 (E): CB 32.666 32.666 32.638 0.028 RESID 129 (I): N 127.170 127.170 121.286 5.884 RESID 129 (I): HA 4.182 4.182 5.146 -0.964 RESID 129 (I): CA 61.410 61.410 60.342 1.068 RESID 129 (I): CB 39.038 39.038 41.523 -2.485 RESID 130 (L): N 128.197 128.197 125.362 2.835 RESID 130 (L): HA 5.085 5.085 5.032 0.053 RESID 130 (L): CA 53.385 53.385 53.401 -0.016 RESID 130 (L): CB 44.029 44.029 43.297 0.732 RESID 131 (T): N 113.134 113.134 110.686 2.448 RESID 131 (T): HA 5.450 5.450 4.956 0.494 RESID 131 (T): CA 59.538 59.538 60.374 -0.836 RESID 131 (T): CB 71.719 71.719 71.219 0.500 RESID 132 (S): N 117.025 117.025 115.245 1.780 RESID 132 (S): HA 4.563 4.563 4.055 0.508 RESID 132 (S): CA 60.584 60.584 61.218 -0.633 RESID 132 (S): CB 62.613 62.613 62.776 -0.164 RESID 133 (Q): N 119.901 119.901 119.618 0.283 RESID 133 (Q): HA 4.420 4.420 4.066 0.354 RESID 133 (Q): CA 55.509 55.509 57.941 -2.432 RESID 133 (Q): CB 29.113 29.113 28.483 0.630 RESID 134 (S): N 115.961 115.961 114.114 1.847 RESID 134 (S): HA 4.290 4.290 3.826 0.464 RESID 134 (S): CA 60.999 60.999 60.023 0.976 RESID 134 (S): CB 63.306 63.306 63.047 0.259 RESID 135 (G): N 106.469 106.469 108.868 -2.399 RESID 135 (G): CA 45.304 45.304 45.530 -0.226 RESID 136 (F): N 119.126 119.126 118.639 0.487 RESID 136 (F): HA 4.720 4.720 4.247 0.473 RESID 136 (F): CA 56.865 56.865 57.613 -0.748 RESID 136 (F): CB 40.494 40.494 38.671 1.823 RESID 137 (V): N 123.508 123.508 119.135 4.373 RESID 137 (V): HA 3.781 3.781 3.901 -0.120 RESID 137 (V): CA 63.511 63.511 63.756 -0.245 RESID 137 (V): CB 31.403 31.403 32.050 -0.647 RESID 138 (R): N 125.266 125.266 125.745 -0.479 RESID 138 (R): HA 4.088 4.088 4.259 -0.171 RESID 138 (R): CA 56.883 56.883 58.395 -1.512 RESID 138 (R): CB 31.299 31.299 30.776 0.523 RESID 140 (P): HA 4.171 4.171 4.416 -0.245 RESID 140 (P): CA 63.902 63.902 63.454 0.448 RESID 140 (P): CB 32.508 32.508 32.332 0.176 RESID 141 (S): N 122.628 122.628 118.187 4.441 RESID 141 (S): HA 4.647 4.647 4.756 -0.109 RESID 141 (S): CA 57.046 57.046 55.414 1.632 RESID 141 (S): CB 63.590 63.590 63.956 -0.366 RESID 142 (P): HA 4.530 4.530 4.530 -0.000 RESID 142 (P): CA 63.582 63.582 63.746 -0.164 RESID 142 (P): CB 33.353 33.353 32.514 0.839 RESID 143 (E): N 122.858 122.858 119.582 3.276 RESID 143 (E): HA 3.756 3.756 3.840 -0.084 RESID 143 (E): CA 61.767 61.767 59.405 2.362 RESID 143 (E): CB 30.363 30.363 28.338 2.025 RESID 144 (A): N 119.464 119.464 119.824 -0.360 RESID 144 (A): HA 2.565 2.565 3.151 -0.586 RESID 144 (A): CA 54.814 54.814 53.732 1.082 RESID 144 (A): CB 18.091 18.091 17.655 0.436 RESID 145 (A): N 115.442 115.442 122.010 -6.568 RESID 145 (A): HA 3.714 3.714 3.933 -0.219 RESID 145 (A): CA 55.010 55.010 54.589 0.421 RESID 145 (A): CB 17.786 17.786 18.372 -0.586 RESID 146 (T): N 114.397 114.397 116.504 -2.107 RESID 146 (T): HA 3.557 3.557 3.869 -0.312 RESID 146 (T): CA 66.495 66.495 67.564 -1.069 RESID 146 (T): CB 68.300 68.300 68.463 -0.163 RESID 147 (Y): N 119.928 119.928 121.589 -1.661 RESID 147 (Y): HA 4.234 4.234 4.041 0.193 RESID 147 (Y): CA 60.170 60.170 61.919 -1.749 RESID 147 (Y): CB 37.540 37.540 38.213 -0.673 RESID 148 (L): N 120.501 120.501 117.598 2.903 RESID 148 (L): HA 3.527 3.527 3.512 0.015 RESID 148 (L): CA 57.700 57.700 56.730 0.970 RESID 148 (L): CB 42.129 42.129 41.403 0.726 RESID 149 (L): N 117.961 117.961 120.279 -2.318 RESID 149 (L): HA 3.523 3.523 3.837 -0.314 RESID 149 (L): CA 58.605 58.605 58.255 0.350 RESID 149 (L): CB 41.636 41.636 41.292 0.344 RESID 150 (D): N 115.806 115.806 118.844 -3.038 RESID 150 (D): HA 4.273 4.273 4.324 -0.051 RESID 150 (D): CA 56.308 56.308 57.404 -1.097 RESID 150 (D): CB 41.280 41.280 40.422 0.858 RESID 151 (K): N 120.627 120.627 119.522 1.105 RESID 151 (K): HA 3.548 3.548 3.988 -0.440 RESID 151 (K): CA 59.473 59.473 58.935 0.538 RESID 151 (K): CB 32.847 32.847 32.306 0.541 RESID 152 (Y): N 111.882 111.882 117.829 -5.947 RESID 152 (Y): HA 4.338 4.338 4.599 -0.261 RESID 152 (Y): CA 58.205 58.205 57.595 0.610 RESID 152 (Y): CB 37.017 37.017 39.557 -2.540 RESID 153 (Q): N 117.831 117.831 115.896 1.935 RESID 153 (Q): HA 3.935 3.935 3.915 0.020 RESID 153 (Q): CA 56.255 56.255 56.833 -0.578 RESID 153 (Q): CB 25.780 25.780 25.875 -0.095 RESID 154 (L): N 117.373 117.373 118.320 -0.947 RESID 154 (L): HA 4.148 4.148 4.533 -0.385 RESID 154 (L): CA 53.615 53.615 54.177 -0.562 RESID 154 (L): CB 41.724 41.724 43.193 -1.469 RESID 155 (N): N 118.564 118.564 117.366 1.198 RESID 155 (N): HA 4.881 4.881 4.949 -0.068 RESID 155 (N): CA 51.682 51.682 51.961 -0.279 RESID 155 (N): CB 40.198 40.198 40.601 -0.403 RESID 156 (S): N 127.297 127.297 120.154 7.143 RESID 156 (S): HA 3.732 3.732 4.157 -0.425 RESID 156 (S): CA 62.952 62.952 61.613 1.339 RESID 156 (S): CB 62.077 62.077 63.121 -1.044 RESID 157 (D): N 117.391 117.391 118.540 -1.149 RESID 157 (D): HA 4.421 4.421 4.498 -0.077 RESID 157 (D): CA 55.867 55.867 55.407 0.460 RESID 157 (D): CB 40.399 40.399 40.572 -0.173 RESID 158 (N): N 114.852 114.852 115.376 -0.524 RESID 158 (N): HA 5.069 5.069 4.968 0.101 RESID 158 (N): CA 51.617 51.617 53.756 -2.139 RESID 158 (N): CB 40.756 40.756 39.961 0.795 RESID 159 (T): N 117.228 117.228 116.026 1.202 RESID 159 (T): HA 5.324 5.324 5.250 0.074 RESID 159 (T): CA 62.577 62.577 61.132 1.445 RESID 159 (T): CB 69.772 69.772 70.891 -1.119 RESID 160 (Y): N 124.030 124.030 127.495 -3.465 RESID 160 (Y): HA 4.612 4.612 4.917 -0.305 RESID 160 (Y): CA 55.231 55.231 56.570 -1.339 RESID 160 (Y): CB 40.746 40.746 40.891 -0.145 RESID 161 (Y): N 124.249 124.249 125.352 -1.103 RESID 161 (Y): HA 5.806 5.806 4.888 0.918 RESID 161 (Y): CA 56.462 56.462 55.474 0.988 RESID 161 (Y): CB 40.141 40.141 39.836 0.305 RESID 162 (I): N 131.645 131.645 128.471 3.174 RESID 162 (I): HA 4.972 4.972 4.639 0.333 RESID 162 (I): CA 60.034 60.034 59.989 0.045 RESID 162 (I): CB 37.221 37.221 38.136 -0.915 RESID 163 (G): N 109.681 109.681 113.277 -3.596 RESID 163 (G): CA 45.523 45.523 45.195 0.328 RESID 164 (D): N 113.822 113.822 116.549 -2.727 RESID 164 (D): HA 5.064 5.064 5.041 0.023 RESID 164 (D): CA 53.345 53.345 54.197 -0.852 RESID 164 (D): CB 41.876 41.876 42.599 -0.723 RESID 165 (R): N 119.576 119.576 117.738 1.838 RESID 165 (R): HA 5.091 5.091 4.583 0.508 RESID 165 (R): CA 54.305 54.305 54.498 -0.193 RESID 165 (R): CB 34.387 34.387 32.266 2.121 RESID 166 (T): N 120.316 120.316 114.243 6.073 RESID 166 (T): HA 3.715 3.715 4.140 -0.425 RESID 166 (T): CA 66.995 66.995 65.367 1.628 RESID 166 (T): CB 67.943 67.943 68.607 -0.664 RESID 167 (L): N 120.408 120.408 121.591 -1.183 RESID 167 (L): HA 4.106 4.106 4.179 -0.073 RESID 167 (L): CA 57.541 57.541 57.564 -0.023 RESID 167 (L): CB 42.120 42.120 41.791 0.329 RESID 168 (D): N 118.800 118.800 120.044 -1.244 RESID 168 (D): HA 4.431 4.431 4.648 -0.217 RESID 168 (D): CA 57.240 57.240 58.035 -0.795 RESID 168 (D): CB 40.862 40.862 40.549 0.313 RESID 169 (V): N 119.820 119.820 117.218 2.602 RESID 169 (V): HA 3.620 3.620 3.609 0.011 RESID 169 (V): CA 65.980 65.980 65.505 0.475 RESID 169 (V): CB 31.171 31.171 31.274 -0.103 RESID 170 (E): N 118.557 118.557 120.974 -2.417 RESID 170 (E): HA 3.749 3.749 3.912 -0.163 RESID 170 (E): CA 59.353 59.353 59.821 -0.468 RESID 170 (E): CB 29.208 29.208 29.597 -0.389 RESID 171 (F): N 119.706 119.706 117.441 2.265 RESID 171 (F): HA 4.400 4.400 4.337 0.063 RESID 171 (F): CA 59.306 59.306 59.988 -0.682 RESID 171 (F): CB 39.393 39.393 38.310 1.083 RESID 172 (A): N 123.752 123.752 124.503 -0.751 RESID 172 (A): HA 3.343 3.343 3.638 -0.295 RESID 172 (A): CA 54.638 54.638 54.533 0.105 RESID 172 (A): CB 18.505 18.505 17.883 0.622 RESID 173 (Q): N 118.543 118.543 118.512 0.031 RESID 173 (Q): HA 3.263 3.263 3.581 -0.318 RESID 173 (Q): CA 58.850 58.850 58.695 0.155 RESID 173 (Q): CB 27.690 27.690 28.408 -0.718 RESID 174 (N): N 118.639 118.639 118.389 0.250 RESID 174 (N): HA 4.259 4.259 4.453 -0.194 RESID 174 (N): CA 54.632 54.632 55.500 -0.868 RESID 174 (N): CB 37.060 37.060 38.089 -1.028 RESID 175 (S): N 113.373 113.373 114.135 -0.762 RESID 175 (S): HA 4.065 4.065 4.413 -0.348 RESID 175 (S): CA 58.692 58.692 59.269 -0.577 RESID 175 (S): CB 63.575 63.575 64.003 -0.428 RESID 176 (G): N 109.599 109.599 110.444 -0.845 RESID 176 (G): CA 45.692 45.692 45.059 0.633 RESID 177 (I): N 110.604 110.604 113.376 -2.772 RESID 177 (I): HA 5.041 5.041 4.989 0.052 RESID 177 (I): CA 58.893 58.893 58.532 0.361 RESID 177 (I): CB 38.635 38.635 40.584 -1.949 RESID 178 (Q): N 117.813 117.813 117.272 0.541 RESID 178 (Q): HA 4.319 4.319 4.853 -0.534 RESID 178 (Q): CA 54.267 54.267 53.741 0.526 RESID 178 (Q): CB 31.266 31.266 31.527 -0.261 RESID 179 (S): N 113.682 113.682 114.208 -0.526 RESID 179 (S): HA 5.601 5.601 5.458 0.143 RESID 179 (S): CA 55.517 55.517 57.042 -1.525 RESID 179 (S): CB 64.547 64.547 66.666 -2.119 RESID 180 (I): N 130.824 130.824 121.669 9.155 RESID 180 (I): HA 4.904 4.904 4.687 0.217 RESID 180 (I): CA 60.730 60.730 60.621 0.109 RESID 180 (I): CB 39.280 39.280 39.657 -0.377 RESID 181 (N): N 125.980 125.980 123.536 2.444 RESID 181 (N): HA 5.671 5.671 5.384 0.287 RESID 181 (N): CA 51.075 51.075 49.761 1.314 RESID 181 (N): CB 43.432 43.432 40.367 3.064 RESID 182 (F): N 123.613 123.613 116.528 7.085 RESID 182 (F): HA 5.109 5.109 4.575 0.534 RESID 182 (F): CA 59.022 59.022 61.618 -2.596 RESID 182 (F): CB 40.331 40.331 39.255 1.076 RESID 183 (L): N 122.398 122.398 112.543 9.855 RESID 183 (L): HA 4.400 4.400 4.712 -0.312 RESID 183 (L): CA 53.821 53.821 52.534 1.287 RESID 183 (L): CB 42.719 42.719 44.852 -2.133 RESID 184 (E): N 116.574 116.574 116.972 -0.398 RESID 184 (E): HA 3.940 3.940 4.527 -0.587 RESID 184 (E): CA 55.430 55.430 55.084 0.346 RESID 184 (E): CB 30.780 30.780 31.174 -0.394 RESID 185 (S): N 114.820 114.820 113.290 1.530 RESID 185 (S): HA 4.601 4.601 4.790 -0.189 RESID 185 (S): CA 56.629 56.629 56.685 -0.056 RESID 185 (S): CB 64.665 64.665 64.924 -0.259 RESID 186 (T): N 115.455 115.455 116.115 -0.660 RESID 186 (T): HA 4.152 4.152 4.489 -0.337 RESID 186 (T): CA 62.539 62.539 61.922 0.617 RESID 186 (T): CB 68.705 68.705 67.852 0.853 RESID 187 (Y): N 123.322 123.322 124.169 -0.847 RESID 187 (Y): HA 4.615 4.615 4.681 -0.066 RESID 187 (Y): CA 56.240 56.240 56.481 -0.241 RESID 187 (Y): CB 37.176 37.176 41.201 -4.025 RESID 188 (E): N 133.693 133.693 119.832 13.861 RESID 188 (E): HA 3.800 3.800 4.136 -0.336 RESID 188 (E): CA 58.389 58.389 56.218 2.171 RESID 188 (E): CB 28.479 28.479 29.688 -1.209 RESID 189 (G): CA 45.383 45.383 43.427 1.956 RESID 190 (N): N 117.760 117.760 118.857 -1.097 RESID 190 (N): HA 5.371 5.371 4.917 0.454 RESID 190 (N): CA 52.942 52.942 52.170 0.771 RESID 190 (N): CB 42.010 42.010 39.649 2.361 RESID 191 (H): N 125.920 125.920 119.965 5.955 RESID 191 (H): HA 4.436 4.436 4.724 -0.288 RESID 191 (H): CA 54.051 54.051 55.277 -1.226 RESID 191 (H): CB 28.771 28.771 33.030 -4.259 RESID 192 (R): N 125.626 125.626 123.454 2.172 RESID 192 (R): HA 5.029 5.029 5.269 -0.240 RESID 192 (R): CA 55.781 55.781 56.180 -0.399 RESID 192 (R): CB 30.357 30.357 31.615 -1.258 RESID 193 (I): N 120.996 120.996 116.768 4.228 RESID 193 (I): HA 4.508 4.508 4.654 -0.146 RESID 193 (I): CA 59.286 59.286 58.698 0.588 RESID 193 (I): CB 41.468 41.468 41.336 0.132 RESID 194 (Q): N 116.823 116.823 119.614 -2.791 RESID 194 (Q): HA 4.619 4.619 4.781 -0.162 RESID 194 (Q): CA 55.862 55.862 56.043 -0.181 RESID 194 (Q): CB 30.379 30.379 30.147 0.232 RESID 195 (A): N 121.893 121.893 120.991 0.902 RESID 195 (A): HA 4.649 4.649 4.788 -0.139 RESID 195 (A): CA 50.744 50.744 51.535 -0.791 RESID 195 (A): CB 21.711 21.711 20.323 1.388 RESID 196 (L): N 122.418 122.418 121.006 1.412 RESID 196 (L): HA 3.931 3.931 4.323 -0.392 RESID 196 (L): CA 58.151 58.151 57.239 0.912 RESID 196 (L): CB 40.945 40.945 40.860 0.085 RESID 197 (A): N 117.953 117.953 121.133 -3.180 RESID 197 (A): HA 3.933 3.933 4.132 -0.199 RESID 197 (A): CA 53.997 53.997 54.870 -0.873 RESID 197 (A): CB 18.263 18.263 18.095 0.168 RESID 198 (D): N 115.994 115.994 118.861 -2.867 RESID 198 (D): HA 4.177 4.177 4.389 -0.212 RESID 198 (D): CA 55.874 55.874 56.680 -0.806 RESID 198 (D): CB 41.095 41.095 40.466 0.629 RESID 199 (I): N 120.350 120.350 119.100 1.250 RESID 199 (I): HA 3.184 3.184 3.595 -0.411 RESID 199 (I): CA 66.489 66.489 65.017 1.472 RESID 199 (I): CB 37.038 37.038 37.947 -0.909 RESID 200 (S): N 111.475 111.475 114.546 -3.071 RESID 200 (S): HA 2.845 2.845 3.063 -0.218 RESID 200 (S): CA 60.718 60.718 60.331 0.387 RESID 200 (S): CB 60.653 60.653 61.802 -1.149 RESID 201 (R): N 119.614 119.614 121.236 -1.622 RESID 201 (R): HA 3.981 3.981 4.163 -0.182 RESID 201 (R): CA 57.621 57.621 58.706 -1.085 RESID 201 (R): CB 29.644 29.644 29.802 -0.158 RESID 202 (I): N 119.347 119.347 120.211 -0.864 RESID 202 (I): HA 3.388 3.388 3.505 -0.117 RESID 202 (I): CA 64.107 64.107 64.610 -0.503 RESID 202 (I): CB 37.519 37.519 37.453 0.066 RESID 203 (F): N 115.479 115.479 116.528 -1.049 RESID 203 (F): HA 4.260 4.260 4.246 0.014 RESID 203 (F): CA 58.686 58.686 60.049 -1.363 RESID 203 (F): CB 40.070 40.070 38.415 1.655 RESID 204 (E): N 120.316 120.316 114.778 5.538 RESID 204 (E): HA 4.385 4.385 4.601 -0.216 RESID 204 (E): CA 56.706 56.706 55.989 0.717 RESID 204 (E): CB 30.363 30.363 31.161 -0.798 RESID 205 (T): N 114.855 114.855 115.254 -0.399 RESID 205 (T): HA 4.308 4.308 4.498 -0.190 RESID 205 (T): CA 61.673 61.673 61.666 0.007 RESID 205 (T): CB 69.606 69.606 68.603 1.003 N HA C CA CB H RESID 3 (K): 1.391 0.141 ----- -0.741 0.126 ----- RESID 4 (T): 4.078 -0.064 ----- 1.361 -1.363 ----- RESID 5 (A): 2.087 0.459 ----- -0.105 1.738 ----- RESID 6 (F): 2.247 -0.165 ----- -4.149 -2.886 ----- RESID 7 (I): 3.331 -0.582 ----- -0.803 -2.608 ----- RESID 8 (W): 2.799 -1.159 ----- 2.217 -2.573 ----- RESID 9 (D): 1.729 -0.226 ----- 0.558 -2.173 ----- RESID 10 (L): ----- ----- ----- ----- 1.181 ----- RESID 11 (D): ----- -0.346 ----- 2.938 -0.858 ----- RESID 12 (G): 9.280 ----- ----- 0.705 ----- ----- RESID 13 (T): -0.141 -0.036 ----- -0.527 -1.023 ----- RESID 14 (L): -3.303 -0.207 ----- 0.994 2.115 ----- RESID 15 (L): 0.781 -0.371 ----- 0.243 -1.313 ----- RESID 16 (D): 4.146 0.181 ----- -1.720 -0.978 ----- RESID 17 (S): -2.839 0.175 ----- -0.686 0.099 ----- RESID 18 (Y): -0.669 0.103 ----- 1.306 -0.741 ----- RESID 19 (E): -2.363 0.175 ----- -0.671 -1.019 ----- RESID 20 (A): 2.507 -0.243 ----- 0.367 0.046 ----- RESID 21 (I): 0.809 -0.032 ----- -0.942 0.184 ----- RESID 22 (L): 0.999 -0.118 ----- 0.463 -1.492 ----- RESID 23 (S): 2.185 -0.156 ----- 1.870 -0.483 ----- RESID 24 (G): 0.639 ----- ----- 0.233 ----- ----- RESID 25 (I): 2.910 -0.578 ----- 0.770 -0.805 ----- RESID 26 (E): 2.382 -0.482 ----- 0.318 0.197 ----- RESID 27 (E): -0.274 -0.158 ----- 0.083 0.330 ----- RESID 28 (T): 1.053 -0.371 ----- 0.790 -0.613 ----- RESID 29 (F): 1.163 -0.059 ----- -1.329 -3.162 ----- RESID 30 (A): -0.094 0.148 ----- 0.030 -0.628 ----- RESID 31 (Q): -0.852 -0.190 ----- 0.228 -1.169 ----- RESID 32 (F): -1.968 -0.112 ----- 0.216 0.937 ----- RESID 33 (S): -1.306 -0.190 ----- -0.604 -0.934 ----- RESID 34 (I): -0.564 -0.450 ----- -0.656 0.376 ----- RESID 35 (P): ----- -0.304 ----- 1.004 0.032 ----- RESID 36 (Y): 0.932 0.089 ----- -0.230 1.340 ----- RESID 37 (D): 5.429 -0.226 ----- -1.253 -0.810 ----- RESID 38 (K): -0.502 -0.590 ----- 1.681 0.914 ----- RESID 39 (E): -4.375 -0.040 ----- -1.610 -0.570 ----- RESID 40 (K): 1.533 0.007 ----- -0.833 0.162 ----- RESID 41 (V): 2.292 -0.006 ----- 0.647 -0.175 ----- RESID 42 (R): 0.883 -0.314 ----- 0.134 0.024 ----- RESID 43 (E): -3.515 -0.103 ----- -0.156 0.141 ----- RESID 44 (F): -1.550 -0.217 ----- 0.456 0.209 ----- RESID 45 (I): -2.180 -0.329 ----- 0.591 0.284 ----- RESID 46 (F): 0.736 0.034 ----- -0.670 -0.997 ----- RESID 47 (K): 2.779 -0.312 ----- 1.851 -2.194 ----- RESID 48 (Y): 3.616 0.011 ----- -0.121 -3.585 ----- RESID 49 (S): -3.599 0.056 ----- 1.728 0.497 ----- RESID 50 (V): ----- -0.123 ----- -0.217 -0.826 ----- RESID 51 (Q): 1.692 -0.092 ----- -0.050 -0.924 ----- RESID 52 (D): -3.915 -0.126 ----- 0.350 0.248 ----- RESID 53 (L): 0.323 0.361 ----- -0.123 -0.588 ----- RESID 54 (L): -1.357 -0.014 ----- -0.294 -1.399 ----- RESID 55 (V): -1.634 -0.140 ----- 0.366 1.276 ----- RESID 56 (R): 0.251 -0.046 ----- 0.373 0.860 ----- RESID 57 (V): -3.779 0.051 ----- -0.785 0.444 ----- RESID 58 (A): -0.249 -0.152 ----- -0.226 -0.351 ----- RESID 59 (E): -2.335 0.043 ----- -0.188 -0.064 ----- RESID 60 (D): -1.050 -0.082 ----- 0.210 0.170 ----- RESID 61 (R): -2.334 0.008 ----- -1.352 -0.255 ----- RESID 62 (N): 2.237 0.066 ----- -0.008 -0.962 ----- RESID 63 (L): -0.179 -0.194 ----- -0.968 0.165 ----- RESID 64 (D): 0.832 -0.306 ----- -0.428 -1.373 ----- RESID 65 (V): 2.988 -0.235 ----- -0.261 -0.615 ----- RESID 66 (E): 2.135 0.041 ----- -0.428 -0.190 ----- RESID 67 (V): 0.561 -0.106 ----- 0.267 -0.425 ----- RESID 68 (L): -2.360 -0.096 ----- 0.459 0.592 ----- RESID 69 (N): -1.206 -0.167 ----- -0.403 0.212 ----- RESID 70 (Q): 2.545 -0.179 ----- 0.325 -1.054 ----- RESID 71 (V): 0.052 -0.171 ----- -0.056 -0.106 ----- RESID 72 (R): 1.618 -0.282 ----- 0.814 -0.042 ----- RESID 73 (A): -0.583 -0.266 ----- 0.174 -0.714 ----- RESID 74 (Q): -1.626 0.016 ----- -0.691 0.472 ----- RESID 75 (S): -2.845 -0.358 ----- -0.432 0.010 ----- RESID 76 (L): 5.860 -0.224 ----- 0.676 -0.194 ----- RESID 77 (A): 0.865 0.042 ----- -0.907 -0.057 ----- RESID 78 (E): -0.812 -0.330 ----- 0.184 0.743 ----- RESID 79 (K): 2.264 -0.371 ----- 0.764 -0.383 ----- RESID 80 (N): -2.353 -0.042 ----- -1.773 -1.185 ----- RESID 81 (A): 0.884 -0.257 ----- 0.444 -0.851 ----- RESID 82 (Q): 2.312 -0.164 ----- 0.686 -1.276 ----- RESID 83 (V): 4.342 -0.218 ----- 0.632 -0.324 ----- RESID 84 (V): -4.504 0.142 ----- -0.497 2.208 ----- RESID 85 (L): -1.259 0.087 ----- 0.236 -1.305 ----- RESID 86 (M): -2.411 -0.449 ----- 1.423 -1.441 ----- RESID 87 (P): ----- -0.020 ----- -0.341 -0.376 ----- RESID 88 (G): 1.284 ----- ----- 0.653 ----- ----- RESID 89 (A): -0.751 -0.542 ----- 2.174 1.703 ----- RESID 90 (R): -1.375 -0.472 ----- 1.716 -0.555 ----- RESID 91 (E): -1.532 -0.192 ----- 1.177 -1.109 ----- RESID 92 (V): 0.723 0.259 ----- -0.437 -1.014 ----- RESID 93 (L): 2.370 0.153 ----- 0.224 1.560 ----- RESID 94 (A): -1.866 -0.242 ----- 0.076 0.080 ----- RESID 95 (W): -0.133 -0.060 ----- -0.342 -1.357 ----- RESID 96 (A): 5.735 -0.092 ----- 0.411 0.310 ----- RESID 97 (D): -1.115 -0.064 ----- 0.506 2.273 ----- RESID 98 (E): 0.890 -0.173 ----- -0.066 -0.564 ----- RESID 99 (S): 0.966 -0.076 ----- 0.008 -0.147 ----- RESID 100 (G): 0.281 ----- ----- 0.026 ----- ----- RESID 101 (I): 2.375 -0.426 ----- 0.029 0.838 ----- RESID 102 (Q): 1.511 0.047 ----- 0.851 2.654 ----- RESID 103 (Q): -1.861 0.671 ----- 0.371 2.441 ----- RESID 104 (F): 2.251 -0.482 ----- -0.874 0.130 ----- RESID 105 (I): 3.795 0.057 ----- -1.324 -0.002 ----- RESID 106 (Y): -2.958 0.397 ----- 0.574 -2.930 ----- RESID 107 (T): 3.909 0.069 ----- -1.188 -0.545 ----- RESID 108 (H): ----- ----- ----- ----- -1.102 ----- RESID 109 (K): 3.903 -0.060 ----- 1.305 0.293 ----- RESID 110 (G): -2.162 ----- ----- -0.388 ----- ----- RESID 111 (N): -1.913 -0.071 ----- -0.464 -1.241 ----- RESID 112 (N): 2.076 0.028 ----- 0.266 -2.564 ----- RESID 113 (A): -2.205 -0.326 ----- 0.615 0.574 ----- RESID 114 (F): -4.341 -0.394 ----- 0.770 0.257 ----- RESID 115 (T): -3.256 -0.184 ----- -1.828 0.093 ----- RESID 116 (I): -1.074 0.154 ----- -1.383 1.268 ----- RESID 117 (L): -3.341 -0.147 ----- -0.670 -0.037 ----- RESID 118 (K): 0.243 0.262 ----- -0.935 -0.062 ----- RESID 119 (D): 2.987 -0.122 ----- 0.617 -1.028 ----- RESID 120 (L): -1.531 -0.012 ----- -0.299 0.039 ----- RESID 121 (G): 1.054 ----- ----- 0.333 ----- ----- RESID 122 (V): -7.595 0.222 ----- -2.456 0.682 ----- RESID 123 (E): -0.379 -0.429 ----- -0.304 -0.111 ----- RESID 124 (S): -2.694 -0.162 ----- -0.379 -0.085 ----- RESID 125 (Y): -1.857 -0.126 ----- -0.014 -0.716 ----- RESID 126 (F): -3.010 -0.279 ----- -0.245 2.195 ----- RESID 127 (T): 4.198 -0.108 ----- 0.093 -0.087 ----- RESID 128 (E): -2.453 -0.158 ----- 1.010 0.028 ----- RESID 129 (I): 5.884 -0.964 ----- 1.068 -2.485 ----- RESID 130 (L): 2.835 0.053 ----- -0.016 0.732 ----- RESID 131 (T): 2.448 0.494 ----- -0.836 0.500 ----- RESID 132 (S): 1.780 0.508 ----- -0.633 -0.164 ----- RESID 133 (Q): 0.283 0.354 ----- -2.432 0.630 ----- RESID 134 (S): 1.847 0.464 ----- 0.976 0.259 ----- RESID 135 (G): -2.399 ----- ----- -0.226 ----- ----- RESID 136 (F): 0.487 0.473 ----- -0.748 1.823 ----- RESID 137 (V): 4.373 -0.120 ----- -0.245 -0.647 ----- RESID 138 (R): -0.479 -0.171 ----- -1.512 0.523 ----- RESID 140 (P): ----- -0.245 ----- 0.448 0.176 ----- RESID 141 (S): 4.441 -0.109 ----- 1.632 -0.366 ----- RESID 142 (P): ----- -0.000 ----- -0.164 0.839 ----- RESID 143 (E): 3.276 -0.084 ----- 2.362 2.025 ----- RESID 144 (A): -0.360 -0.586 ----- 1.082 0.436 ----- RESID 145 (A): -6.568 -0.219 ----- 0.421 -0.586 ----- RESID 146 (T): -2.107 -0.312 ----- -1.069 -0.163 ----- RESID 147 (Y): -1.661 0.193 ----- -1.749 -0.673 ----- RESID 148 (L): 2.903 0.015 ----- 0.970 0.726 ----- RESID 149 (L): -2.318 -0.314 ----- 0.350 0.344 ----- RESID 150 (D): -3.038 -0.051 ----- -1.097 0.858 ----- RESID 151 (K): 1.105 -0.440 ----- 0.538 0.541 ----- RESID 152 (Y): -5.947 -0.261 ----- 0.610 -2.540 ----- RESID 153 (Q): 1.935 0.020 ----- -0.578 -0.095 ----- RESID 154 (L): -0.947 -0.385 ----- -0.562 -1.469 ----- RESID 155 (N): 1.198 -0.068 ----- -0.279 -0.403 ----- RESID 156 (S): 7.143 -0.425 ----- 1.339 -1.044 ----- RESID 157 (D): -1.149 -0.077 ----- 0.460 -0.173 ----- RESID 158 (N): -0.524 0.101 ----- -2.139 0.795 ----- RESID 159 (T): 1.202 0.074 ----- 1.445 -1.119 ----- RESID 160 (Y): -3.465 -0.305 ----- -1.339 -0.145 ----- RESID 161 (Y): -1.103 0.918 ----- 0.988 0.305 ----- RESID 162 (I): 3.174 0.333 ----- 0.045 -0.915 ----- RESID 163 (G): -3.596 ----- ----- 0.328 ----- ----- RESID 164 (D): -2.727 0.023 ----- -0.852 -0.723 ----- RESID 165 (R): 1.838 0.508 ----- -0.193 2.121 ----- RESID 166 (T): 6.073 -0.425 ----- 1.628 -0.664 ----- RESID 167 (L): -1.183 -0.073 ----- -0.023 0.329 ----- RESID 168 (D): -1.244 -0.217 ----- -0.795 0.313 ----- RESID 169 (V): 2.602 0.011 ----- 0.475 -0.103 ----- RESID 170 (E): -2.417 -0.163 ----- -0.468 -0.389 ----- RESID 171 (F): 2.265 0.063 ----- -0.682 1.083 ----- RESID 172 (A): -0.751 -0.295 ----- 0.105 0.622 ----- RESID 173 (Q): 0.031 -0.318 ----- 0.155 -0.718 ----- RESID 174 (N): 0.250 -0.194 ----- -0.868 -1.028 ----- RESID 175 (S): -0.762 -0.348 ----- -0.577 -0.428 ----- RESID 176 (G): -0.845 ----- ----- 0.633 ----- ----- RESID 177 (I): -2.772 0.052 ----- 0.361 -1.949 ----- RESID 178 (Q): 0.541 -0.534 ----- 0.526 -0.261 ----- RESID 179 (S): -0.526 0.143 ----- -1.525 -2.119 ----- RESID 180 (I): 9.155 0.217 ----- 0.109 -0.377 ----- RESID 181 (N): 2.444 0.287 ----- 1.314 3.064 ----- RESID 182 (F): 7.085 0.534 ----- -2.596 1.076 ----- RESID 183 (L): 9.855 -0.312 ----- 1.287 -2.133 ----- RESID 184 (E): -0.398 -0.587 ----- 0.346 -0.394 ----- RESID 185 (S): 1.530 -0.189 ----- -0.056 -0.259 ----- RESID 186 (T): -0.660 -0.337 ----- 0.617 0.853 ----- RESID 187 (Y): -0.847 -0.066 ----- -0.241 -4.025 ----- RESID 188 (E): 13.861 -0.336 ----- 2.171 -1.209 ----- RESID 189 (G): ----- ----- ----- 1.956 ----- ----- RESID 190 (N): -1.097 0.454 ----- 0.771 2.361 ----- RESID 191 (H): 5.955 -0.288 ----- -1.226 -4.259 ----- RESID 192 (R): 2.172 -0.240 ----- -0.399 -1.258 ----- RESID 193 (I): 4.228 -0.146 ----- 0.588 0.132 ----- RESID 194 (Q): -2.791 -0.162 ----- -0.181 0.232 ----- RESID 195 (A): 0.902 -0.139 ----- -0.791 1.388 ----- RESID 196 (L): 1.412 -0.392 ----- 0.912 0.085 ----- RESID 197 (A): -3.180 -0.199 ----- -0.873 0.168 ----- RESID 198 (D): -2.867 -0.212 ----- -0.806 0.629 ----- RESID 199 (I): 1.250 -0.411 ----- 1.472 -0.909 ----- RESID 200 (S): -3.071 -0.218 ----- 0.387 -1.149 ----- RESID 201 (R): -1.622 -0.182 ----- -1.085 -0.158 ----- RESID 202 (I): -0.864 -0.117 ----- -0.503 0.066 ----- RESID 203 (F): -1.049 0.014 ----- -1.363 1.655 ----- RESID 204 (E): 5.538 -0.216 ----- 0.717 -0.798 ----- RESID 205 (T): -0.399 -0.190 ----- 0.007 1.003 ----- DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 194 Average Difference: -0.401 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 202 Average Difference: 0.105 +/- 0.288 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: 0.988 ppm Count: 201 Average Difference: -0.020 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 193 Average Difference: 0.218 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.094 -0.280 RESID 2 (Q): HA 4.247 4.247 4.237 0.010 RESID 2 (Q): CA 55.830 55.830 56.081 -0.251 RESID 2 (Q): CB 29.136 29.136 29.815 -0.679 RESID 3 (K): N 122.403 122.403 121.232 1.171 RESID 3 (K): HA 4.184 4.184 4.175 0.009 RESID 3 (K): CA 56.803 56.803 56.824 -0.021 RESID 3 (K): CB 32.088 32.088 30.882 1.206 RESID 4 (T): N 122.564 122.564 119.264 3.300 RESID 4 (T): HA 5.060 5.060 4.880 0.180 RESID 4 (T): CA 62.390 62.390 61.452 0.938 RESID 4 (T): CB 70.750 70.750 71.826 -1.076 RESID 5 (A): N 127.062 127.062 126.810 0.252 RESID 5 (A): HA 5.577 5.577 5.311 0.266 RESID 5 (A): CA 50.324 50.324 50.302 0.022 RESID 5 (A): CB 24.441 24.441 22.536 1.905 RESID 6 (F): N 121.363 121.363 119.579 1.784 RESID 6 (F): HA 5.576 5.576 5.751 -0.175 RESID 6 (F): CA 51.706 51.706 56.050 -4.344 RESID 6 (F): CB 41.224 41.224 44.311 -3.087 RESID 7 (I): N 123.065 123.065 119.594 3.471 RESID 7 (I): HA 4.560 4.560 5.122 -0.562 RESID 7 (I): CA 59.953 59.953 60.847 -0.895 RESID 7 (I): CB 39.488 39.488 42.122 -2.634 RESID 8 (W): N 127.163 127.163 124.037 3.126 RESID 8 (W): HA 4.349 4.349 5.207 -0.858 RESID 8 (W): CA 58.419 58.419 56.367 2.052 RESID 8 (W): CB 30.679 30.679 32.624 -1.945 RESID 9 (D): N 119.770 119.770 118.481 1.289 RESID 9 (D): HA 5.008 5.008 5.802 -0.794 RESID 9 (D): CA 52.650 52.650 52.382 0.268 RESID 9 (D): CB 42.458 42.458 44.791 -2.333 RESID 10 (L): CB 44.069 44.069 40.883 3.187 RESID 11 (D): HA 4.170 4.170 4.715 -0.545 RESID 11 (D): CA 57.210 57.210 54.392 2.818 RESID 11 (D): CB 40.580 40.580 43.433 -2.853 RESID 12 (G): N 113.460 113.460 105.107 8.353 RESID 12 (G): CA 45.817 45.817 45.469 0.348 RESID 13 (T): N 114.900 114.900 114.846 0.054 RESID 13 (T): HA 4.280 4.280 4.320 -0.040 RESID 13 (T): CA 64.702 64.702 64.140 0.562 RESID 13 (T): CB 68.325 68.325 69.666 -1.341 RESID 14 (L): N 115.127 115.127 120.290 -5.163 RESID 14 (L): HA 4.319 4.319 4.355 -0.036 RESID 14 (L): CA 55.551 55.551 54.708 0.843 RESID 14 (L): CB 45.022 45.022 43.140 1.882 RESID 15 (L): N 114.497 114.497 115.985 -1.488 RESID 15 (L): HA 4.555 4.555 4.797 -0.242 RESID 15 (L): CA 52.747 52.747 53.388 -0.641 RESID 15 (L): CB 43.387 43.387 46.023 -2.636 RESID 16 (D): N 124.003 124.003 122.798 1.205 RESID 16 (D): HA 4.981 4.981 4.502 0.479 RESID 16 (D): CA 52.322 52.322 53.086 -0.764 RESID 16 (D): CB 39.475 39.475 39.621 -0.146 RESID 17 (S): N 114.347 114.347 115.867 -1.520 RESID 17 (S): HA 4.745 4.745 4.655 0.090 RESID 17 (S): CA 57.390 57.390 57.364 0.026 RESID 17 (S): CB 63.756 63.756 64.219 -0.463 RESID 18 (Y): N 122.052 122.052 123.162 -1.110 RESID 18 (Y): HA 4.213 4.213 4.106 0.107 RESID 18 (Y): CA 63.037 63.037 61.272 1.765 RESID 18 (Y): CB 36.913 36.913 37.536 -0.623 RESID 19 (E): N 118.110 118.110 120.376 -2.266 RESID 19 (E): HA 4.022 4.022 3.864 0.158 RESID 19 (E): CA 59.617 59.617 60.185 -0.568 RESID 19 (E): CB 28.225 28.225 29.414 -1.189 RESID 20 (A): N 123.891 123.891 122.149 1.742 RESID 20 (A): HA 3.855 3.855 4.046 -0.191 RESID 20 (A): CA 55.197 55.197 55.009 0.188 RESID 20 (A): CB 18.324 18.324 18.213 0.111 RESID 21 (I): N 119.273 119.273 119.758 -0.485 RESID 21 (I): HA 3.585 3.585 3.686 -0.101 RESID 21 (I): CA 64.297 64.297 65.476 -1.179 RESID 21 (I): CB 38.337 38.337 38.084 0.253 RESID 22 (L): N 121.307 121.307 119.739 1.568 RESID 22 (L): HA 3.875 3.875 3.963 -0.088 RESID 22 (L): CA 58.470 58.470 58.345 0.125 RESID 22 (L): CB 39.871 39.871 40.955 -1.084 RESID 23 (S): N 116.237 116.237 115.208 1.029 RESID 23 (S): HA 4.085 4.085 4.103 -0.018 RESID 23 (S): CA 62.551 62.551 62.416 0.135 RESID 23 (S): CB 62.334 62.334 62.565 -0.231 RESID 24 (G): N 109.813 109.813 109.640 0.173 RESID 24 (G): CA 46.744 46.744 46.655 0.089 RESID 25 (I): N 125.721 125.721 122.889 2.832 RESID 25 (I): HA 3.208 3.208 3.695 -0.487 RESID 25 (I): CA 65.163 65.163 64.653 0.510 RESID 25 (I): CB 36.781 36.781 37.547 -0.766 RESID 26 (E): N 122.409 122.409 119.832 2.577 RESID 26 (E): HA 2.424 2.424 2.899 -0.475 RESID 26 (E): CA 59.967 59.967 60.142 -0.175 RESID 26 (E): CB 28.857 28.857 28.575 0.282 RESID 27 (E): N 118.448 118.448 118.192 0.256 RESID 27 (E): HA 3.916 3.916 4.152 -0.236 RESID 27 (E): CA 59.390 59.390 58.627 0.763 RESID 27 (E): CB 29.837 29.837 29.550 0.287 RESID 28 (T): N 117.810 117.810 117.717 0.093 RESID 28 (T): HA 3.778 3.778 4.141 -0.362 RESID 28 (T): CA 67.418 67.418 66.823 0.595 RESID 28 (T): CB 68.057 68.057 69.021 -0.964 RESID 29 (F): N 121.353 121.353 120.633 0.720 RESID 29 (F): HA 4.223 4.223 4.307 -0.084 RESID 29 (F): CA 59.329 59.329 60.053 -0.724 RESID 29 (F): CB 34.988 34.988 38.230 -3.242 RESID 30 (A): N 121.612 121.612 121.295 0.317 RESID 30 (A): HA 4.190 4.190 4.149 0.041 RESID 30 (A): CA 55.066 55.066 54.862 0.204 RESID 30 (A): CB 17.523 17.523 18.314 -0.790 RESID 31 (Q): N 117.110 117.110 118.009 -0.899 RESID 31 (Q): HA 3.850 3.850 4.019 -0.169 RESID 31 (Q): CA 58.169 58.169 57.845 0.324 RESID 31 (Q): CB 27.732 27.732 28.856 -1.124 RESID 32 (F): N 114.473 114.473 116.661 -2.188 RESID 32 (F): HA 4.551 4.551 4.750 -0.199 RESID 32 (F): CA 57.540 57.540 56.988 0.552 RESID 32 (F): CB 40.387 40.387 39.482 0.905 RESID 33 (S): N 113.652 113.652 114.390 -0.738 RESID 33 (S): HA 3.925 3.925 4.051 -0.126 RESID 33 (S): CA 58.846 58.846 58.648 0.198 RESID 33 (S): CB 61.052 61.052 62.205 -1.153 RESID 34 (I): N 122.257 122.257 121.109 1.148 RESID 34 (I): HA 3.970 3.970 4.349 -0.379 RESID 34 (I): CA 58.227 58.227 58.885 -0.658 RESID 34 (I): CB 39.020 39.020 38.359 0.661 RESID 35 (P): HA 4.158 4.158 4.468 -0.310 RESID 35 (P): CA 63.986 63.986 62.786 1.200 RESID 35 (P): CB 31.901 31.901 31.449 0.452 RESID 36 (Y): N 125.280 125.280 125.288 -0.008 RESID 36 (Y): HA 4.652 4.652 4.621 0.031 RESID 36 (Y): CA 57.238 57.238 59.271 -2.033 RESID 36 (Y): CB 41.453 41.453 39.692 1.761 RESID 37 (D): N 130.120 130.120 126.268 3.852 RESID 37 (D): HA 4.441 4.441 4.570 -0.129 RESID 37 (D): CA 51.992 51.992 53.094 -1.102 RESID 37 (D): CB 42.016 42.016 43.148 -1.131 RESID 38 (K): N 125.978 125.978 125.136 0.842 RESID 38 (K): HA 3.144 3.144 3.730 -0.586 RESID 38 (K): CA 60.355 60.355 58.838 1.517 RESID 38 (K): CB 33.554 33.554 32.569 0.985 RESID 39 (E): N 114.411 114.411 118.537 -4.126 RESID 39 (E): HA 3.944 3.944 3.962 -0.018 RESID 39 (E): CA 58.622 58.622 59.919 -1.297 RESID 39 (E): CB 28.674 28.674 28.586 0.088 RESID 40 (K): N 120.252 120.252 118.015 2.237 RESID 40 (K): HA 4.037 4.037 4.130 -0.092 RESID 40 (K): CA 58.647 58.647 58.453 0.194 RESID 40 (K): CB 32.272 32.272 31.717 0.555 RESID 41 (V): N 122.149 122.149 119.766 2.383 RESID 41 (V): HA 3.477 3.477 3.639 -0.162 RESID 41 (V): CA 67.209 67.209 66.541 0.668 RESID 41 (V): CB 30.955 30.955 31.325 -0.370 RESID 42 (R): N 120.182 120.182 119.598 0.584 RESID 42 (R): HA 3.528 3.528 3.848 -0.320 RESID 42 (R): CA 60.002 60.002 59.332 0.670 RESID 42 (R): CB 29.920 29.920 29.374 0.546 RESID 43 (E): N 115.453 115.453 119.402 -3.949 RESID 43 (E): HA 3.850 3.850 3.926 -0.076 RESID 43 (E): CA 59.047 59.047 59.352 -0.305 RESID 43 (E): CB 29.688 29.688 29.286 0.402 RESID 44 (F): N 119.694 119.694 117.862 1.832 RESID 44 (F): HA 4.131 4.131 4.464 -0.333 RESID 44 (F): CA 62.113 62.113 60.951 1.162 RESID 44 (F): CB 39.815 39.815 40.235 -0.420 RESID 45 (I): N 113.389 113.389 117.893 -4.504 RESID 45 (I): HA 3.892 3.892 4.266 -0.374 RESID 45 (I): CA 64.764 64.764 64.566 0.198 RESID 45 (I): CB 37.783 37.783 37.637 0.146 RESID 46 (F): N 119.349 119.349 117.518 1.831 RESID 46 (F): HA 4.249 4.249 4.180 0.069 RESID 46 (F): CA 59.203 59.203 59.151 0.052 RESID 46 (F): CB 38.529 38.529 39.030 -0.501 RESID 47 (K): N 119.458 119.458 116.873 2.585 RESID 47 (K): HA 3.793 3.793 4.157 -0.364 RESID 47 (K): CA 58.171 58.171 56.962 1.209 RESID 47 (K): CB 33.615 33.615 35.720 -2.105 RESID 48 (Y): N 119.211 119.211 116.001 3.210 RESID 48 (Y): HA 4.640 4.640 4.729 -0.089 RESID 48 (Y): CA 56.263 56.263 56.292 -0.029 RESID 48 (Y): CB 36.947 36.947 41.168 -4.221 RESID 49 (S): N 110.613 110.613 116.205 -5.592 RESID 49 (S): HA 4.790 4.790 5.003 -0.213 RESID 49 (S): CA 57.955 57.955 57.636 0.319 RESID 49 (S): CB 65.271 65.271 64.125 1.146 RESID 50 (V): HA 3.689 3.689 3.823 -0.134 RESID 50 (V): CA 66.710 66.710 66.226 0.484 RESID 50 (V): CB 31.236 31.236 31.296 -0.060 RESID 51 (Q): N 120.020 120.020 120.776 -0.756 RESID 51 (Q): HA 3.907 3.907 3.885 0.022 RESID 51 (Q): CA 59.509 59.509 59.878 -0.369 RESID 51 (Q): CB 27.360 27.360 28.267 -0.907 RESID 52 (D): N 116.384 116.384 120.296 -3.912 RESID 52 (D): HA 4.307 4.307 4.414 -0.107 RESID 52 (D): CA 57.493 57.493 57.557 -0.064 RESID 52 (D): CB 40.877 40.877 40.867 0.010 RESID 53 (L): N 121.833 121.833 121.201 0.632 RESID 53 (L): HA 3.636 3.636 3.325 0.311 RESID 53 (L): CA 57.677 57.677 58.281 -0.604 RESID 53 (L): CB 40.864 40.864 41.501 -0.637 RESID 54 (L): N 117.282 117.282 118.899 -1.617 RESID 54 (L): HA 3.877 3.877 3.797 0.080 RESID 54 (L): CA 57.851 57.851 57.967 -0.116 RESID 54 (L): CB 40.004 40.004 41.489 -1.484 RESID 55 (V): N 118.307 118.307 119.926 -1.619 RESID 55 (V): HA 3.436 3.436 3.517 -0.081 RESID 55 (V): CA 66.618 66.618 66.931 -0.313 RESID 55 (V): CB 31.999 31.999 31.193 0.806 RESID 56 (R): N 119.881 119.881 119.144 0.737 RESID 56 (R): HA 3.982 3.982 3.951 0.031 RESID 56 (R): CA 58.609 58.609 58.258 0.351 RESID 56 (R): CB 29.933 29.933 29.105 0.828 RESID 57 (V): N 115.815 115.815 118.847 -3.032 RESID 57 (V): HA 3.730 3.730 3.622 0.108 RESID 57 (V): CA 64.976 64.976 65.549 -0.573 RESID 57 (V): CB 31.216 31.216 31.171 0.045 RESID 58 (A): N 122.132 122.132 122.933 -0.801 RESID 58 (A): HA 3.640 3.640 3.775 -0.135 RESID 58 (A): CA 55.345 55.345 55.467 -0.122 RESID 58 (A): CB 17.556 17.556 17.839 -0.283 RESID 59 (E): N 117.496 117.496 117.988 -0.492 RESID 59 (E): HA 4.004 4.004 3.972 0.032 RESID 59 (E): CA 58.871 58.871 59.091 -0.220 RESID 59 (E): CB 29.244 29.244 29.527 -0.284 RESID 60 (D): N 118.807 118.807 118.780 0.027 RESID 60 (D): HA 4.298 4.298 4.381 -0.083 RESID 60 (D): CA 56.881 56.881 56.347 0.534 RESID 60 (D): CB 41.121 41.121 41.117 0.004 RESID 61 (R): N 114.261 114.261 116.771 -2.510 RESID 61 (R): HA 4.312 4.312 4.318 -0.006 RESID 61 (R): CA 54.130 54.130 55.135 -1.005 RESID 61 (R): CB 29.993 29.993 30.117 -0.124 RESID 62 (N): N 117.542 117.542 114.200 3.342 RESID 62 (N): HA 4.329 4.329 4.266 0.063 RESID 62 (N): CA 54.228 54.228 54.182 0.046 RESID 62 (N): CB 36.795 36.795 37.667 -0.872 RESID 63 (L): N 117.915 117.915 118.493 -0.578 RESID 63 (L): HA 4.536 4.536 4.500 0.036 RESID 63 (L): CA 52.588 52.588 54.106 -1.518 RESID 63 (L): CB 45.196 45.196 43.260 1.937 RESID 64 (D): N 120.276 120.276 117.201 3.075 RESID 64 (D): HA 4.585 4.585 4.828 -0.243 RESID 64 (D): CA 52.711 52.711 53.401 -0.690 RESID 64 (D): CB 41.699 41.699 42.251 -0.552 RESID 65 (V): N 128.221 128.221 124.019 4.202 RESID 65 (V): HA 3.408 3.408 3.546 -0.138 RESID 65 (V): CA 65.238 65.238 65.142 0.096 RESID 65 (V): CB 31.564 31.564 32.249 -0.685 RESID 66 (E): N 120.317 120.317 117.926 2.391 RESID 66 (E): HA 4.119 4.119 4.050 0.069 RESID 66 (E): CA 58.740 58.740 59.908 -1.168 RESID 66 (E): CB 28.611 28.611 28.772 -0.161 RESID 67 (V): N 120.128 120.128 119.933 0.195 RESID 67 (V): HA 3.704 3.704 3.809 -0.105 RESID 67 (V): CA 65.671 65.671 66.253 -0.582 RESID 67 (V): CB 31.416 31.416 31.644 -0.228 RESID 68 (L): N 118.223 118.223 120.463 -2.240 RESID 68 (L): HA 3.720 3.720 3.934 -0.214 RESID 68 (L): CA 58.337 58.337 58.390 -0.053 RESID 68 (L): CB 41.701 41.701 40.385 1.316 RESID 69 (N): N 115.822 115.822 118.069 -2.247 RESID 69 (N): HA 4.258 4.258 4.381 -0.123 RESID 69 (N): CA 55.971 55.971 56.385 -0.414 RESID 69 (N): CB 38.425 38.425 37.792 0.633 RESID 70 (Q): N 121.411 121.411 119.102 2.309 RESID 70 (Q): HA 4.012 4.012 4.183 -0.171 RESID 70 (Q): CA 58.849 58.849 58.188 0.660 RESID 70 (Q): CB 28.149 28.149 28.280 -0.132 RESID 71 (V): N 120.434 120.434 121.442 -1.008 RESID 71 (V): HA 3.613 3.613 3.674 -0.061 RESID 71 (V): CA 66.367 66.367 66.570 -0.203 RESID 71 (V): CB 31.585 31.585 31.797 -0.212 RESID 72 (R): N 122.174 122.174 119.727 2.447 RESID 72 (R): HA 3.834 3.834 4.098 -0.264 RESID 72 (R): CA 59.718 59.718 58.768 0.950 RESID 72 (R): CB 30.068 30.068 30.264 -0.196 RESID 73 (A): N 120.614 120.614 120.010 0.604 RESID 73 (A): HA 3.953 3.953 4.215 -0.262 RESID 73 (A): CA 54.381 54.381 53.929 0.452 RESID 73 (A): CB 18.135 18.135 19.126 -0.991 RESID 74 (Q): N 114.424 114.424 117.408 -2.984 RESID 74 (Q): HA 4.275 4.275 4.450 -0.175 RESID 74 (Q): CA 54.842 54.842 54.566 0.276 RESID 74 (Q): CB 28.863 28.863 27.671 1.192 RESID 75 (S): N 113.737 113.737 115.794 -2.057 RESID 75 (S): HA 4.222 4.222 4.880 -0.658 RESID 75 (S): CA 58.931 58.931 56.051 2.880 RESID 75 (S): CB 63.641 63.641 65.431 -1.790 RESID 76 (L): N 132.236 132.236 129.948 2.288 RESID 76 (L): HA 4.049 4.049 3.972 0.077 RESID 76 (L): CA 56.992 56.992 57.611 -0.619 RESID 76 (L): CB 41.652 41.652 41.839 -0.187 RESID 77 (A): N 122.734 122.734 119.793 2.941 RESID 77 (A): HA 3.905 3.905 3.992 -0.087 RESID 77 (A): CA 54.677 54.677 54.911 -0.234 RESID 77 (A): CB 18.300 18.300 18.297 0.003 RESID 78 (E): N 116.091 116.091 114.313 1.778 RESID 78 (E): HA 3.849 3.849 4.554 -0.705 RESID 78 (E): CA 58.714 58.714 57.371 1.343 RESID 78 (E): CB 29.120 29.120 30.026 -0.906 RESID 79 (K): N 119.239 119.239 118.644 0.595 RESID 79 (K): HA 3.940 3.940 4.370 -0.430 RESID 79 (K): CA 58.657 58.657 57.733 0.924 RESID 79 (K): CB 32.541 32.541 32.963 -0.422 RESID 80 (N): N 114.534 114.534 116.768 -2.234 RESID 80 (N): HA 4.577 4.577 4.738 -0.161 RESID 80 (N): CA 52.937 52.937 53.856 -0.919 RESID 80 (N): CB 38.585 38.585 38.902 -0.317 RESID 81 (A): N 123.795 123.795 121.555 2.240 RESID 81 (A): HA 4.126 4.126 4.595 -0.469 RESID 81 (A): CA 52.384 52.384 51.365 1.019 RESID 81 (A): CB 19.065 19.065 20.961 -1.896 RESID 82 (Q): N 120.773 120.773 117.538 3.235 RESID 82 (Q): HA 4.246 4.246 4.495 -0.249 RESID 82 (Q): CA 55.792 55.792 55.244 0.548 RESID 82 (Q): CB 28.931 28.931 30.295 -1.364 RESID 83 (V): N 124.751 124.751 119.161 5.590 RESID 83 (V): HA 4.179 4.179 4.465 -0.286 RESID 83 (V): CA 61.998 61.998 61.173 0.825 RESID 83 (V): CB 33.163 33.163 34.421 -1.258 RESID 84 (V): N 117.432 117.432 118.419 -0.987 RESID 84 (V): HA 4.637 4.637 4.573 0.064 RESID 84 (V): CA 58.712 58.712 60.498 -1.786 RESID 84 (V): CB 35.158 35.158 34.251 0.907 RESID 85 (L): N 119.969 119.969 122.514 -2.545 RESID 85 (L): HA 4.584 4.584 4.368 0.216 RESID 85 (L): CA 54.538 54.538 55.357 -0.819 RESID 85 (L): CB 42.554 42.554 42.220 0.334 RESID 86 (M): N 120.935 120.935 115.082 5.853 RESID 86 (M): HA 4.493 4.493 4.216 0.277 RESID 86 (M): CA 53.201 53.201 53.833 -0.632 RESID 86 (M): CB 31.619 31.619 31.662 -0.043 RESID 87 (P): HA 4.343 4.343 4.304 0.039 RESID 87 (P): CA 64.058 64.058 63.595 0.463 RESID 87 (P): CB 31.414 31.414 32.348 -0.934 RESID 88 (G): N 113.384 113.384 109.236 4.148 RESID 88 (G): CA 45.567 45.567 45.541 0.026 RESID 89 (A): N 123.112 123.112 124.075 -0.963 RESID 89 (A): HA 3.863 3.863 4.164 -0.301 RESID 89 (A): CA 55.435 55.435 53.897 1.538 RESID 89 (A): CB 20.206 20.206 18.566 1.640 RESID 90 (R): N 116.517 116.517 118.690 -2.173 RESID 90 (R): HA 3.524 3.524 3.752 -0.228 RESID 90 (R): CA 60.278 60.278 59.947 0.331 RESID 90 (R): CB 29.361 29.361 29.970 -0.609 RESID 91 (E): N 117.674 117.674 116.914 0.760 RESID 91 (E): HA 3.904 3.904 4.091 -0.187 RESID 91 (E): CA 60.710 60.710 59.602 1.108 RESID 91 (E): CB 28.357 28.357 29.372 -1.015 RESID 92 (V): N 121.435 121.435 118.864 2.571 RESID 92 (V): HA 4.231 4.231 3.886 0.345 RESID 92 (V): CA 65.955 65.955 65.208 0.747 RESID 92 (V): CB 31.110 31.110 32.308 -1.198 RESID 93 (L): N 122.574 122.574 121.685 0.889 RESID 93 (L): HA 3.958 3.958 3.745 0.213 RESID 93 (L): CA 58.084 58.084 58.257 -0.173 RESID 93 (L): CB 40.955 40.955 40.534 0.421 RESID 94 (A): N 118.710 118.710 121.087 -2.377 RESID 94 (A): HA 3.922 3.922 4.271 -0.349 RESID 94 (A): CA 54.930 54.930 55.301 -0.371 RESID 94 (A): CB 18.285 18.285 18.091 0.194 RESID 95 (W): N 121.304 121.304 120.799 0.505 RESID 95 (W): HA 4.073 4.073 4.159 -0.086 RESID 95 (W): CA 61.147 61.147 61.688 -0.541 RESID 95 (W): CB 27.769 27.769 29.251 -1.482 RESID 96 (A): N 125.853 125.853 120.593 5.260 RESID 96 (A): HA 2.621 2.621 3.259 -0.638 RESID 96 (A): CA 54.953 54.953 54.763 0.190 RESID 96 (A): CB 17.740 17.740 17.755 -0.015 RESID 97 (D): N 118.094 118.094 119.825 -1.731 RESID 97 (D): HA 4.162 4.162 4.277 -0.115 RESID 97 (D): CA 57.550 57.550 57.458 0.092 RESID 97 (D): CB 43.189 43.189 40.969 2.220 RESID 98 (E): N 120.130 120.130 119.415 0.715 RESID 98 (E): HA 3.828 3.828 4.057 -0.229 RESID 98 (E): CA 58.620 58.620 58.547 0.073 RESID 98 (E): CB 29.005 29.005 29.486 -0.481 RESID 99 (S): N 112.957 112.957 113.372 -0.415 RESID 99 (S): HA 4.021 4.021 4.265 -0.244 RESID 99 (S): CA 58.908 58.908 58.359 0.549 RESID 99 (S): CB 62.867 62.867 63.078 -0.211 RESID 100 (G): N 108.185 108.185 108.793 -0.608 RESID 100 (G): CA 45.374 45.374 45.549 -0.175 RESID 101 (I): N 123.259 123.259 120.121 3.138 RESID 101 (I): HA 3.415 3.415 3.853 -0.438 RESID 101 (I): CA 61.293 61.293 61.979 -0.686 RESID 101 (I): CB 37.746 37.746 37.715 0.031 RESID 102 (Q): N 128.828 128.828 126.793 2.035 RESID 102 (Q): HA 3.988 3.988 4.429 -0.441 RESID 102 (Q): CA 56.172 56.172 54.741 1.431 RESID 102 (Q): CB 30.265 30.265 28.725 1.540 RESID 103 (Q): N 121.585 121.585 123.441 -1.856 RESID 103 (Q): HA 5.871 5.871 4.822 1.049 RESID 103 (Q): CA 55.881 55.881 57.388 -1.507 RESID 103 (Q): CB 33.253 33.253 30.013 3.240 RESID 104 (F): N 120.327 120.327 116.868 3.459 RESID 104 (F): HA 5.377 5.377 5.821 -0.444 RESID 104 (F): CA 55.957 55.957 56.913 -0.956 RESID 104 (F): CB 44.324 44.324 44.380 -0.056 RESID 105 (I): N 120.427 120.427 116.799 3.628 RESID 105 (I): HA 5.277 5.277 5.027 0.250 RESID 105 (I): CA 59.076 59.076 60.034 -0.958 RESID 105 (I): CB 43.036 43.036 42.383 0.653 RESID 106 (Y): N 123.027 123.027 125.001 -1.974 RESID 106 (Y): HA 5.706 5.706 5.121 0.585 RESID 106 (Y): CA 56.801 56.801 56.520 0.281 RESID 106 (Y): CB 38.800 38.800 42.422 -3.622 RESID 107 (T): N 124.164 124.164 117.752 6.412 RESID 107 (T): HA 4.737 4.737 4.166 0.571 RESID 107 (T): CA 57.450 57.450 60.451 -3.001 RESID 107 (T): CB 70.580 70.580 70.036 0.544 RESID 108 (H): CB 29.242 29.242 30.039 -0.797 RESID 109 (K): N 125.156 125.156 122.895 2.261 RESID 109 (K): HA 4.124 4.124 4.228 -0.104 RESID 109 (K): CA 57.887 57.887 57.797 0.090 RESID 109 (K): CB 33.884 33.884 32.560 1.324 RESID 110 (G): N 107.585 107.585 108.646 -1.061 RESID 110 (G): CA 44.252 44.252 44.422 -0.170 RESID 111 (N): N 116.521 116.521 120.233 -3.712 RESID 111 (N): HA 4.577 4.577 4.665 -0.088 RESID 111 (N): CA 55.173 55.173 55.425 -0.252 RESID 111 (N): CB 37.272 37.272 38.416 -1.144 RESID 112 (N): N 119.869 119.869 118.091 1.778 RESID 112 (N): HA 4.578 4.578 4.498 0.080 RESID 112 (N): CA 55.348 55.348 55.644 -0.296 RESID 112 (N): CB 35.821 35.821 38.403 -2.582 RESID 113 (A): N 120.951 120.951 123.191 -2.240 RESID 113 (A): HA 3.547 3.547 3.875 -0.328 RESID 113 (A): CA 55.663 55.663 55.064 0.599 RESID 113 (A): CB 18.456 18.456 17.944 0.512 RESID 114 (F): N 112.128 112.128 116.080 -3.952 RESID 114 (F): HA 3.822 3.822 4.195 -0.373 RESID 114 (F): CA 62.380 62.380 61.846 0.534 RESID 114 (F): CB 38.583 38.583 38.548 0.035 RESID 115 (T): N 114.082 114.082 117.572 -3.490 RESID 115 (T): HA 3.789 3.789 3.949 -0.160 RESID 115 (T): CA 65.689 65.689 66.814 -1.125 RESID 115 (T): CB 68.577 68.577 68.685 -0.108 RESID 116 (I): N 121.065 121.065 122.175 -1.110 RESID 116 (I): HA 3.758 3.758 3.618 0.140 RESID 116 (I): CA 64.654 64.654 65.638 -0.984 RESID 116 (I): CB 38.977 38.977 37.576 1.401 RESID 117 (L): N 116.126 116.126 119.678 -3.552 RESID 117 (L): HA 3.735 3.735 3.892 -0.157 RESID 117 (L): CA 57.642 57.642 58.338 -0.696 RESID 117 (L): CB 41.196 41.196 41.292 -0.096 RESID 118 (K): N 119.753 119.753 118.523 1.230 RESID 118 (K): HA 4.260 4.260 4.021 0.239 RESID 118 (K): CA 59.008 59.008 59.749 -0.741 RESID 118 (K): CB 32.072 32.072 32.132 -0.060 RESID 119 (D): N 123.294 123.294 120.466 2.828 RESID 119 (D): HA 4.318 4.318 4.454 -0.136 RESID 119 (D): CA 57.456 57.456 56.956 0.500 RESID 119 (D): CB 39.937 39.937 41.057 -1.120 RESID 120 (L): N 116.265 116.265 116.259 0.006 RESID 120 (L): HA 4.339 4.339 4.341 -0.002 RESID 120 (L): CA 54.787 54.787 55.337 -0.551 RESID 120 (L): CB 42.807 42.807 43.155 -0.348 RESID 121 (G): N 107.679 107.679 105.284 2.395 RESID 121 (G): CA 46.536 46.536 44.852 1.684 RESID 122 (V): N 106.458 106.458 118.769 -12.311 RESID 122 (V): HA 4.736 4.736 4.618 0.118 RESID 122 (V): CA 59.678 59.678 61.175 -1.496 RESID 122 (V): CB 33.131 33.131 32.714 0.417 RESID 123 (E): N 123.570 123.570 121.165 2.405 RESID 123 (E): HA 3.903 3.903 4.360 -0.457 RESID 123 (E): CA 59.787 59.787 59.620 0.167 RESID 123 (E): CB 28.359 28.359 29.146 -0.787 RESID 124 (S): N 111.925 111.925 115.503 -3.578 RESID 124 (S): HA 4.054 4.054 4.273 -0.219 RESID 124 (S): CA 59.945 59.945 60.976 -1.031 RESID 124 (S): CB 62.342 62.342 62.657 -0.315 RESID 125 (Y): N 116.799 116.799 118.038 -1.239 RESID 125 (Y): HA 3.901 3.901 4.054 -0.153 RESID 125 (Y): CA 59.927 59.927 60.142 -0.215 RESID 125 (Y): CB 37.344 37.344 38.132 -0.788 RESID 126 (F): N 114.900 114.900 117.163 -2.263 RESID 126 (F): HA 4.437 4.437 4.654 -0.217 RESID 126 (F): CA 56.868 56.868 57.138 -0.270 RESID 126 (F): CB 40.104 40.104 38.641 1.463 RESID 127 (T): N 123.007 123.007 119.481 3.526 RESID 127 (T): HA 3.890 3.890 3.905 -0.015 RESID 127 (T): CA 66.202 66.202 65.682 0.520 RESID 127 (T): CB 69.043 69.043 68.876 0.167 RESID 128 (E): N 116.250 116.250 117.547 -1.297 RESID 128 (E): HA 4.632 4.632 4.749 -0.117 RESID 128 (E): CA 57.061 57.061 56.103 0.958 RESID 128 (E): CB 32.666 32.666 34.006 -1.340 RESID 129 (I): N 127.170 127.170 120.962 6.208 RESID 129 (I): HA 4.182 4.182 4.991 -0.809 RESID 129 (I): CA 61.410 61.410 60.340 1.070 RESID 129 (I): CB 39.038 39.038 41.334 -2.296 RESID 130 (L): N 128.197 128.197 127.151 1.046 RESID 130 (L): HA 5.085 5.085 4.909 0.176 RESID 130 (L): CA 53.385 53.385 53.996 -0.611 RESID 130 (L): CB 44.029 44.029 45.321 -1.292 RESID 131 (T): N 113.134 113.134 111.191 1.943 RESID 131 (T): HA 5.450 5.450 4.929 0.521 RESID 131 (T): CA 59.538 59.538 60.371 -0.833 RESID 131 (T): CB 71.719 71.719 71.166 0.553 RESID 132 (S): N 117.025 117.025 115.649 1.376 RESID 132 (S): HA 4.563 4.563 4.124 0.439 RESID 132 (S): CA 60.584 60.584 61.567 -0.983 RESID 132 (S): CB 62.613 62.613 62.489 0.124 RESID 133 (Q): N 119.901 119.901 120.800 -0.899 RESID 133 (Q): HA 4.420 4.420 4.137 0.283 RESID 133 (Q): CA 55.509 55.509 57.668 -2.159 RESID 133 (Q): CB 29.113 29.113 28.265 0.848 RESID 134 (S): N 115.961 115.961 113.315 2.646 RESID 134 (S): HA 4.290 4.290 3.964 0.326 RESID 134 (S): CA 60.999 60.999 60.077 0.922 RESID 134 (S): CB 63.306 63.306 63.349 -0.043 RESID 135 (G): N 106.469 106.469 107.210 -0.741 RESID 135 (G): CA 45.304 45.304 44.919 0.385 RESID 136 (F): N 119.126 119.126 120.531 -1.405 RESID 136 (F): HA 4.720 4.720 4.378 0.342 RESID 136 (F): CA 56.865 56.865 57.537 -0.672 RESID 136 (F): CB 40.494 40.494 38.892 1.602 RESID 137 (V): N 123.508 123.508 121.311 2.197 RESID 137 (V): HA 3.781 3.781 3.940 -0.159 RESID 137 (V): CA 63.511 63.511 63.989 -0.478 RESID 137 (V): CB 31.403 31.403 32.017 -0.614 RESID 138 (R): N 125.266 125.266 126.464 -1.198 RESID 138 (R): HA 4.088 4.088 4.463 -0.375 RESID 138 (R): CA 56.883 56.883 55.563 1.320 RESID 138 (R): CB 31.299 31.299 29.238 2.061 RESID 140 (P): HA 4.171 4.171 4.270 -0.099 RESID 140 (P): CA 63.902 63.902 64.101 -0.199 RESID 140 (P): CB 32.508 32.508 32.057 0.451 RESID 141 (S): N 122.628 122.628 114.805 7.823 RESID 141 (S): HA 4.647 4.647 4.291 0.356 RESID 141 (S): CA 57.046 57.046 57.468 -0.422 RESID 141 (S): CB 63.590 63.590 63.381 0.209 RESID 142 (P): HA 4.530 4.530 4.325 0.205 RESID 142 (P): CA 63.582 63.582 64.424 -0.842 RESID 142 (P): CB 33.353 33.353 31.823 1.530 RESID 143 (E): N 122.858 122.858 118.834 4.024 RESID 143 (E): HA 3.756 3.756 3.797 -0.041 RESID 143 (E): CA 61.767 61.767 59.497 2.270 RESID 143 (E): CB 30.363 30.363 28.411 1.952 RESID 144 (A): N 119.464 119.464 119.763 -0.299 RESID 144 (A): HA 2.565 2.565 3.257 -0.692 RESID 144 (A): CA 54.814 54.814 53.605 1.209 RESID 144 (A): CB 18.091 18.091 17.090 1.001 RESID 145 (A): N 115.442 115.442 122.292 -6.850 RESID 145 (A): HA 3.714 3.714 3.816 -0.102 RESID 145 (A): CA 55.010 55.010 54.930 0.080 RESID 145 (A): CB 17.786 17.786 18.283 -0.497 RESID 146 (T): N 114.397 114.397 116.711 -2.314 RESID 146 (T): HA 3.557 3.557 3.772 -0.215 RESID 146 (T): CA 66.495 66.495 67.415 -0.920 RESID 146 (T): CB 68.300 68.300 68.753 -0.453 RESID 147 (Y): N 119.928 119.928 122.391 -2.463 RESID 147 (Y): HA 4.234 4.234 4.099 0.135 RESID 147 (Y): CA 60.170 60.170 62.311 -2.141 RESID 147 (Y): CB 37.540 37.540 38.507 -0.967 RESID 148 (L): N 120.501 120.501 117.196 3.305 RESID 148 (L): HA 3.527 3.527 3.800 -0.273 RESID 148 (L): CA 57.700 57.700 56.682 1.018 RESID 148 (L): CB 42.129 42.129 41.279 0.850 RESID 149 (L): N 117.961 117.961 120.785 -2.824 RESID 149 (L): HA 3.523 3.523 3.930 -0.407 RESID 149 (L): CA 58.605 58.605 57.672 0.932 RESID 149 (L): CB 41.636 41.636 40.895 0.742 RESID 150 (D): N 115.806 115.806 119.278 -3.472 RESID 150 (D): HA 4.273 4.273 4.331 -0.058 RESID 150 (D): CA 56.308 56.308 56.894 -0.586 RESID 150 (D): CB 41.280 41.280 40.522 0.758 RESID 151 (K): N 120.627 120.627 119.497 1.130 RESID 151 (K): HA 3.548 3.548 3.918 -0.370 RESID 151 (K): CA 59.473 59.473 58.869 0.604 RESID 151 (K): CB 32.847 32.847 32.627 0.220 RESID 152 (Y): N 111.882 111.882 117.570 -5.688 RESID 152 (Y): HA 4.338 4.338 4.552 -0.214 RESID 152 (Y): CA 58.205 58.205 57.372 0.833 RESID 152 (Y): CB 37.017 37.017 40.586 -3.569 RESID 153 (Q): N 117.831 117.831 114.864 2.967 RESID 153 (Q): HA 3.935 3.935 3.981 -0.046 RESID 153 (Q): CA 56.255 56.255 56.756 -0.501 RESID 153 (Q): CB 25.780 25.780 26.000 -0.220 RESID 154 (L): N 117.373 117.373 118.789 -1.416 RESID 154 (L): HA 4.148 4.148 4.424 -0.276 RESID 154 (L): CA 53.615 53.615 54.165 -0.550 RESID 154 (L): CB 41.724 41.724 42.826 -1.102 RESID 155 (N): N 118.564 118.564 117.507 1.057 RESID 155 (N): HA 4.881 4.881 4.840 0.041 RESID 155 (N): CA 51.682 51.682 52.474 -0.792 RESID 155 (N): CB 40.198 40.198 39.672 0.526 RESID 156 (S): N 127.297 127.297 119.479 7.818 RESID 156 (S): HA 3.732 3.732 4.222 -0.490 RESID 156 (S): CA 62.952 62.952 61.675 1.277 RESID 156 (S): CB 62.077 62.077 63.365 -1.288 RESID 157 (D): N 117.391 117.391 118.751 -1.360 RESID 157 (D): HA 4.421 4.421 4.533 -0.112 RESID 157 (D): CA 55.867 55.867 55.294 0.573 RESID 157 (D): CB 40.399 40.399 40.822 -0.423 RESID 158 (N): N 114.852 114.852 115.950 -1.098 RESID 158 (N): HA 5.069 5.069 5.017 0.052 RESID 158 (N): CA 51.617 51.617 53.406 -1.789 RESID 158 (N): CB 40.756 40.756 39.965 0.791 RESID 159 (T): N 117.228 117.228 116.029 1.199 RESID 159 (T): HA 5.324 5.324 5.028 0.296 RESID 159 (T): CA 62.577 62.577 61.796 0.781 RESID 159 (T): CB 69.772 69.772 70.401 -0.629 RESID 160 (Y): N 124.030 124.030 125.165 -1.135 RESID 160 (Y): HA 4.612 4.612 4.882 -0.270 RESID 160 (Y): CA 55.231 55.231 56.786 -1.555 RESID 160 (Y): CB 40.746 40.746 40.001 0.745 RESID 161 (Y): N 124.249 124.249 124.388 -0.139 RESID 161 (Y): HA 5.806 5.806 5.037 0.769 RESID 161 (Y): CA 56.462 56.462 56.373 0.089 RESID 161 (Y): CB 40.141 40.141 40.844 -0.703 RESID 162 (I): N 131.645 131.645 121.237 10.408 RESID 162 (I): HA 4.972 4.972 4.447 0.525 RESID 162 (I): CA 60.034 60.034 59.893 0.141 RESID 162 (I): CB 37.221 37.221 40.311 -3.090 RESID 163 (G): N 109.681 109.681 112.934 -3.253 RESID 163 (G): CA 45.523 45.523 44.045 1.478 RESID 164 (D): N 113.822 113.822 118.546 -4.724 RESID 164 (D): HA 5.064 5.064 5.038 0.026 RESID 164 (D): CA 53.345 53.345 53.421 -0.076 RESID 164 (D): CB 41.876 41.876 40.712 1.164 RESID 165 (R): N 119.576 119.576 118.016 1.560 RESID 165 (R): HA 5.091 5.091 4.620 0.471 RESID 165 (R): CA 54.305 54.305 55.840 -1.536 RESID 165 (R): CB 34.387 34.387 30.913 3.474 RESID 166 (T): N 120.316 120.316 113.938 6.378 RESID 166 (T): HA 3.715 3.715 4.580 -0.865 RESID 166 (T): CA 66.995 66.995 63.109 3.885 RESID 166 (T): CB 67.943 67.943 68.899 -0.956 RESID 167 (L): N 120.408 120.408 121.254 -0.846 RESID 167 (L): HA 4.106 4.106 4.158 -0.052 RESID 167 (L): CA 57.541 57.541 56.863 0.678 RESID 167 (L): CB 42.120 42.120 42.148 -0.028 RESID 168 (D): N 118.800 118.800 116.038 2.762 RESID 168 (D): HA 4.431 4.431 4.608 -0.177 RESID 168 (D): CA 57.240 57.240 55.722 1.518 RESID 168 (D): CB 40.862 40.862 39.429 1.433 RESID 169 (V): N 119.820 119.820 116.483 3.337 RESID 169 (V): HA 3.620 3.620 4.016 -0.396 RESID 169 (V): CA 65.980 65.980 61.666 4.314 RESID 169 (V): CB 31.171 31.171 33.399 -2.228 RESID 170 (E): N 118.557 118.557 122.536 -3.979 RESID 170 (E): HA 3.749 3.749 3.819 -0.070 RESID 170 (E): CA 59.353 59.353 60.471 -1.118 RESID 170 (E): CB 29.208 29.208 29.664 -0.456 RESID 171 (F): N 119.706 119.706 116.885 2.821 RESID 171 (F): HA 4.400 4.400 4.276 0.124 RESID 171 (F): CA 59.306 59.306 60.437 -1.131 RESID 171 (F): CB 39.393 39.393 37.778 1.615 RESID 172 (A): N 123.752 123.752 123.551 0.201 RESID 172 (A): HA 3.343 3.343 3.877 -0.534 RESID 172 (A): CA 54.638 54.638 54.308 0.330 RESID 172 (A): CB 18.505 18.505 18.030 0.475 RESID 173 (Q): N 118.543 118.543 117.969 0.574 RESID 173 (Q): HA 3.263 3.263 3.503 -0.240 RESID 173 (Q): CA 58.850 58.850 59.041 -0.191 RESID 173 (Q): CB 27.690 27.690 28.433 -0.743 RESID 174 (N): N 118.639 118.639 117.572 1.067 RESID 174 (N): HA 4.259 4.259 4.533 -0.274 RESID 174 (N): CA 54.632 54.632 55.440 -0.808 RESID 174 (N): CB 37.060 37.060 38.487 -1.427 RESID 175 (S): N 113.373 113.373 114.545 -1.172 RESID 175 (S): HA 4.065 4.065 4.374 -0.309 RESID 175 (S): CA 58.692 58.692 59.740 -1.048 RESID 175 (S): CB 63.575 63.575 64.064 -0.489 RESID 176 (G): N 109.599 109.599 110.680 -1.081 RESID 176 (G): CA 45.692 45.692 45.312 0.380 RESID 177 (I): N 110.604 110.604 111.875 -1.271 RESID 177 (I): HA 5.041 5.041 5.030 0.011 RESID 177 (I): CA 58.893 58.893 58.631 0.262 RESID 177 (I): CB 38.635 38.635 40.795 -2.160 RESID 178 (Q): N 117.813 117.813 117.660 0.153 RESID 178 (Q): HA 4.319 4.319 4.692 -0.373 RESID 178 (Q): CA 54.267 54.267 53.894 0.373 RESID 178 (Q): CB 31.266 31.266 30.564 0.702 RESID 179 (S): N 113.682 113.682 114.491 -0.809 RESID 179 (S): HA 5.601 5.601 5.255 0.346 RESID 179 (S): CA 55.517 55.517 57.660 -2.143 RESID 179 (S): CB 64.547 64.547 66.352 -1.805 RESID 180 (I): N 130.824 130.824 122.427 8.397 RESID 180 (I): HA 4.904 4.904 4.730 0.174 RESID 180 (I): CA 60.730 60.730 60.083 0.647 RESID 180 (I): CB 39.280 39.280 40.235 -0.955 RESID 181 (N): N 125.980 125.980 123.554 2.426 RESID 181 (N): HA 5.671 5.671 5.397 0.274 RESID 181 (N): CA 51.075 51.075 50.138 0.938 RESID 181 (N): CB 43.432 43.432 40.873 2.559 RESID 182 (F): N 123.613 123.613 116.752 6.861 RESID 182 (F): HA 5.109 5.109 4.651 0.458 RESID 182 (F): CA 59.022 59.022 60.685 -1.663 RESID 182 (F): CB 40.331 40.331 39.420 0.911 RESID 183 (L): N 122.398 122.398 112.656 9.742 RESID 183 (L): HA 4.400 4.400 4.788 -0.388 RESID 183 (L): CA 53.821 53.821 52.412 1.409 RESID 183 (L): CB 42.719 42.719 44.841 -2.122 RESID 184 (E): N 116.574 116.574 120.394 -3.820 RESID 184 (E): HA 3.940 3.940 4.368 -0.428 RESID 184 (E): CA 55.430 55.430 55.967 -0.537 RESID 184 (E): CB 30.780 30.780 30.475 0.305 RESID 185 (S): N 114.820 114.820 116.226 -1.406 RESID 185 (S): HA 4.601 4.601 4.664 -0.063 RESID 185 (S): CA 56.629 56.629 57.723 -1.094 RESID 185 (S): CB 64.665 64.665 64.956 -0.291 RESID 186 (T): N 115.455 115.455 117.180 -1.725 RESID 186 (T): HA 4.152 4.152 4.388 -0.236 RESID 186 (T): CA 62.539 62.539 62.168 0.371 RESID 186 (T): CB 68.705 68.705 67.971 0.734 RESID 187 (Y): N 123.322 123.322 121.436 1.886 RESID 187 (Y): HA 4.615 4.615 4.752 -0.137 RESID 187 (Y): CA 56.240 56.240 56.980 -0.739 RESID 187 (Y): CB 37.176 37.176 41.159 -3.983 RESID 188 (E): N 133.693 133.693 119.735 13.958 RESID 188 (E): HA 3.800 3.800 4.399 -0.599 RESID 188 (E): CA 58.389 58.389 55.960 2.429 RESID 188 (E): CB 28.479 28.479 30.571 -2.092 RESID 189 (G): CA 45.383 45.383 44.193 1.190 RESID 190 (N): N 117.760 117.760 118.697 -0.937 RESID 190 (N): HA 5.371 5.371 4.963 0.408 RESID 190 (N): CA 52.942 52.942 52.596 0.346 RESID 190 (N): CB 42.010 42.010 39.214 2.796 RESID 191 (H): N 125.920 125.920 122.313 3.607 RESID 191 (H): HA 4.436 4.436 4.789 -0.353 RESID 191 (H): CA 54.051 54.051 55.009 -0.958 RESID 191 (H): CB 28.771 28.771 31.917 -3.146 RESID 192 (R): N 125.626 125.626 125.410 0.216 RESID 192 (R): HA 5.029 5.029 5.022 0.007 RESID 192 (R): CA 55.781 55.781 56.816 -1.035 RESID 192 (R): CB 30.357 30.357 31.211 -0.854 RESID 193 (I): N 120.996 120.996 117.176 3.820 RESID 193 (I): HA 4.508 4.508 4.818 -0.310 RESID 193 (I): CA 59.286 59.286 58.545 0.741 RESID 193 (I): CB 41.468 41.468 41.963 -0.495 RESID 194 (Q): N 116.823 116.823 120.430 -3.607 RESID 194 (Q): HA 4.619 4.619 4.610 0.009 RESID 194 (Q): CA 55.862 55.862 56.634 -0.772 RESID 194 (Q): CB 30.379 30.379 29.869 0.510 RESID 195 (A): N 121.893 121.893 121.723 0.170 RESID 195 (A): HA 4.649 4.649 4.792 -0.143 RESID 195 (A): CA 50.744 50.744 51.087 -0.343 RESID 195 (A): CB 21.711 21.711 21.135 0.576 RESID 196 (L): N 122.418 122.418 120.996 1.422 RESID 196 (L): HA 3.931 3.931 3.979 -0.048 RESID 196 (L): CA 58.151 58.151 57.561 0.590 RESID 196 (L): CB 40.945 40.945 41.776 -0.832 RESID 197 (A): N 117.953 117.953 120.151 -2.198 RESID 197 (A): HA 3.933 3.933 3.917 0.016 RESID 197 (A): CA 53.997 53.997 54.022 -0.025 RESID 197 (A): CB 18.263 18.263 18.075 0.188 RESID 198 (D): N 115.994 115.994 118.888 -2.894 RESID 198 (D): HA 4.177 4.177 4.344 -0.167 RESID 198 (D): CA 55.874 55.874 56.442 -0.568 RESID 198 (D): CB 41.095 41.095 40.601 0.494 RESID 199 (I): N 120.350 120.350 118.661 1.689 RESID 199 (I): HA 3.184 3.184 3.452 -0.268 RESID 199 (I): CA 66.489 66.489 64.831 1.658 RESID 199 (I): CB 37.038 37.038 37.778 -0.740 RESID 200 (S): N 111.475 111.475 115.304 -3.829 RESID 200 (S): HA 2.845 2.845 3.114 -0.269 RESID 200 (S): CA 60.718 60.718 60.886 -0.168 RESID 200 (S): CB 60.653 60.653 62.279 -1.626 RESID 201 (R): N 119.614 119.614 121.514 -1.900 RESID 201 (R): HA 3.981 3.981 4.201 -0.220 RESID 201 (R): CA 57.621 57.621 58.524 -0.903 RESID 201 (R): CB 29.644 29.644 29.929 -0.285 RESID 202 (I): N 119.347 119.347 120.952 -1.605 RESID 202 (I): HA 3.388 3.388 3.480 -0.092 RESID 202 (I): CA 64.107 64.107 64.856 -0.749 RESID 202 (I): CB 37.519 37.519 37.422 0.097 RESID 203 (F): N 115.479 115.479 113.981 1.498 RESID 203 (F): HA 4.260 4.260 4.414 -0.154 RESID 203 (F): CA 58.686 58.686 58.421 0.265 RESID 203 (F): CB 40.070 40.070 37.416 2.654 RESID 204 (E): N 120.316 120.316 116.896 3.420 RESID 204 (E): HA 4.385 4.385 4.581 -0.196 RESID 204 (E): CA 56.706 56.706 56.393 0.313 RESID 204 (E): CB 30.363 30.363 31.208 -0.845 RESID 205 (T): N 114.855 114.855 114.820 0.035 RESID 205 (T): HA 4.308 4.308 4.451 -0.143 RESID 205 (T): CA 61.673 61.673 61.847 -0.174 RESID 205 (T): CB 69.606 69.606 69.534 0.072 N HA C CA CB H RESID 3 (K): 1.171 0.009 ----- -0.021 1.206 ----- RESID 4 (T): 3.300 0.180 ----- 0.938 -1.076 ----- RESID 5 (A): 0.252 0.266 ----- 0.022 1.905 ----- RESID 6 (F): 1.784 -0.175 ----- -4.344 -3.087 ----- RESID 7 (I): 3.471 -0.562 ----- -0.895 -2.634 ----- RESID 8 (W): 3.126 -0.858 ----- 2.052 -1.945 ----- RESID 9 (D): 1.289 -0.794 ----- 0.268 -2.333 ----- RESID 10 (L): ----- ----- ----- ----- 3.187 ----- RESID 11 (D): ----- -0.545 ----- 2.818 -2.853 ----- RESID 12 (G): 8.353 ----- ----- 0.348 ----- ----- RESID 13 (T): 0.054 -0.040 ----- 0.562 -1.341 ----- RESID 14 (L): -5.163 -0.036 ----- 0.843 1.882 ----- RESID 15 (L): -1.488 -0.242 ----- -0.641 -2.636 ----- RESID 16 (D): 1.205 0.479 ----- -0.764 -0.146 ----- RESID 17 (S): -1.520 0.090 ----- 0.026 -0.463 ----- RESID 18 (Y): -1.110 0.107 ----- 1.765 -0.623 ----- RESID 19 (E): -2.266 0.158 ----- -0.568 -1.189 ----- RESID 20 (A): 1.742 -0.191 ----- 0.188 0.111 ----- RESID 21 (I): -0.485 -0.101 ----- -1.179 0.253 ----- RESID 22 (L): 1.568 -0.088 ----- 0.125 -1.084 ----- RESID 23 (S): 1.029 -0.018 ----- 0.135 -0.231 ----- RESID 24 (G): 0.173 ----- ----- 0.089 ----- ----- RESID 25 (I): 2.832 -0.487 ----- 0.510 -0.766 ----- RESID 26 (E): 2.577 -0.475 ----- -0.175 0.282 ----- RESID 27 (E): 0.256 -0.236 ----- 0.763 0.287 ----- RESID 28 (T): 0.093 -0.362 ----- 0.595 -0.964 ----- RESID 29 (F): 0.720 -0.084 ----- -0.724 -3.242 ----- RESID 30 (A): 0.317 0.041 ----- 0.204 -0.790 ----- RESID 31 (Q): -0.899 -0.169 ----- 0.324 -1.124 ----- RESID 32 (F): -2.188 -0.199 ----- 0.552 0.905 ----- RESID 33 (S): -0.738 -0.126 ----- 0.198 -1.153 ----- RESID 34 (I): 1.148 -0.379 ----- -0.658 0.661 ----- RESID 35 (P): ----- -0.310 ----- 1.200 0.452 ----- RESID 36 (Y): -0.008 0.031 ----- -2.033 1.761 ----- RESID 37 (D): 3.852 -0.129 ----- -1.102 -1.131 ----- RESID 38 (K): 0.842 -0.586 ----- 1.517 0.985 ----- RESID 39 (E): -4.126 -0.018 ----- -1.297 0.088 ----- RESID 40 (K): 2.237 -0.092 ----- 0.194 0.555 ----- RESID 41 (V): 2.383 -0.162 ----- 0.668 -0.370 ----- RESID 42 (R): 0.584 -0.320 ----- 0.670 0.546 ----- RESID 43 (E): -3.949 -0.076 ----- -0.305 0.402 ----- RESID 44 (F): 1.832 -0.333 ----- 1.162 -0.420 ----- RESID 45 (I): -4.504 -0.374 ----- 0.198 0.146 ----- RESID 46 (F): 1.831 0.069 ----- 0.052 -0.501 ----- RESID 47 (K): 2.585 -0.364 ----- 1.209 -2.105 ----- RESID 48 (Y): 3.210 -0.089 ----- -0.029 -4.221 ----- RESID 49 (S): -5.592 -0.213 ----- 0.319 1.146 ----- RESID 50 (V): ----- -0.134 ----- 0.484 -0.060 ----- RESID 51 (Q): -0.756 0.022 ----- -0.369 -0.907 ----- RESID 52 (D): -3.912 -0.107 ----- -0.064 0.010 ----- RESID 53 (L): 0.632 0.311 ----- -0.604 -0.637 ----- RESID 54 (L): -1.617 0.080 ----- -0.116 -1.484 ----- RESID 55 (V): -1.619 -0.081 ----- -0.313 0.806 ----- RESID 56 (R): 0.737 0.031 ----- 0.351 0.828 ----- RESID 57 (V): -3.032 0.108 ----- -0.573 0.045 ----- RESID 58 (A): -0.801 -0.135 ----- -0.122 -0.283 ----- RESID 59 (E): -0.492 0.032 ----- -0.220 -0.284 ----- RESID 60 (D): 0.027 -0.083 ----- 0.534 0.004 ----- RESID 61 (R): -2.510 -0.006 ----- -1.005 -0.124 ----- RESID 62 (N): 3.342 0.063 ----- 0.046 -0.872 ----- RESID 63 (L): -0.578 0.036 ----- -1.518 1.937 ----- RESID 64 (D): 3.075 -0.243 ----- -0.690 -0.552 ----- RESID 65 (V): 4.202 -0.138 ----- 0.096 -0.685 ----- RESID 66 (E): 2.391 0.069 ----- -1.168 -0.161 ----- RESID 67 (V): 0.195 -0.105 ----- -0.582 -0.228 ----- RESID 68 (L): -2.240 -0.214 ----- -0.053 1.316 ----- RESID 69 (N): -2.247 -0.123 ----- -0.414 0.633 ----- RESID 70 (Q): 2.309 -0.171 ----- 0.660 -0.132 ----- RESID 71 (V): -1.008 -0.061 ----- -0.203 -0.212 ----- RESID 72 (R): 2.447 -0.264 ----- 0.950 -0.196 ----- RESID 73 (A): 0.604 -0.262 ----- 0.452 -0.991 ----- RESID 74 (Q): -2.984 -0.175 ----- 0.276 1.192 ----- RESID 75 (S): -2.057 -0.658 ----- 2.880 -1.790 ----- RESID 76 (L): 2.288 0.077 ----- -0.619 -0.187 ----- RESID 77 (A): 2.941 -0.087 ----- -0.234 0.003 ----- RESID 78 (E): 1.778 -0.705 ----- 1.343 -0.906 ----- RESID 79 (K): 0.595 -0.430 ----- 0.924 -0.422 ----- RESID 80 (N): -2.234 -0.161 ----- -0.919 -0.317 ----- RESID 81 (A): 2.240 -0.469 ----- 1.019 -1.896 ----- RESID 82 (Q): 3.235 -0.249 ----- 0.548 -1.364 ----- RESID 83 (V): 5.590 -0.286 ----- 0.825 -1.258 ----- RESID 84 (V): -0.987 0.064 ----- -1.786 0.907 ----- RESID 85 (L): -2.545 0.216 ----- -0.819 0.334 ----- RESID 86 (M): 5.853 0.277 ----- -0.632 -0.043 ----- RESID 87 (P): ----- 0.039 ----- 0.463 -0.934 ----- RESID 88 (G): 4.148 ----- ----- 0.026 ----- ----- RESID 89 (A): -0.963 -0.301 ----- 1.538 1.640 ----- RESID 90 (R): -2.173 -0.228 ----- 0.331 -0.609 ----- RESID 91 (E): 0.760 -0.187 ----- 1.108 -1.015 ----- RESID 92 (V): 2.571 0.345 ----- 0.747 -1.198 ----- RESID 93 (L): 0.889 0.213 ----- -0.173 0.421 ----- RESID 94 (A): -2.377 -0.349 ----- -0.371 0.194 ----- RESID 95 (W): 0.505 -0.086 ----- -0.541 -1.482 ----- RESID 96 (A): 5.260 -0.638 ----- 0.190 -0.015 ----- RESID 97 (D): -1.731 -0.115 ----- 0.092 2.220 ----- RESID 98 (E): 0.715 -0.229 ----- 0.073 -0.481 ----- RESID 99 (S): -0.415 -0.244 ----- 0.549 -0.211 ----- RESID 100 (G): -0.608 ----- ----- -0.175 ----- ----- RESID 101 (I): 3.138 -0.438 ----- -0.686 0.031 ----- RESID 102 (Q): 2.035 -0.441 ----- 1.431 1.540 ----- RESID 103 (Q): -1.856 1.049 ----- -1.507 3.240 ----- RESID 104 (F): 3.459 -0.444 ----- -0.956 -0.056 ----- RESID 105 (I): 3.628 0.250 ----- -0.958 0.653 ----- RESID 106 (Y): -1.974 0.585 ----- 0.281 -3.622 ----- RESID 107 (T): 6.412 0.571 ----- -3.001 0.544 ----- RESID 108 (H): ----- ----- ----- ----- -0.797 ----- RESID 109 (K): 2.261 -0.104 ----- 0.090 1.324 ----- RESID 110 (G): -1.061 ----- ----- -0.170 ----- ----- RESID 111 (N): -3.712 -0.088 ----- -0.252 -1.144 ----- RESID 112 (N): 1.778 0.080 ----- -0.296 -2.582 ----- RESID 113 (A): -2.240 -0.328 ----- 0.599 0.512 ----- RESID 114 (F): -3.952 -0.373 ----- 0.534 0.035 ----- RESID 115 (T): -3.490 -0.160 ----- -1.125 -0.108 ----- RESID 116 (I): -1.110 0.140 ----- -0.984 1.401 ----- RESID 117 (L): -3.552 -0.157 ----- -0.696 -0.096 ----- RESID 118 (K): 1.230 0.239 ----- -0.741 -0.060 ----- RESID 119 (D): 2.828 -0.136 ----- 0.500 -1.120 ----- RESID 120 (L): 0.006 -0.002 ----- -0.551 -0.348 ----- RESID 121 (G): 2.395 ----- ----- 1.684 ----- ----- RESID 122 (V): -12.311 0.118 ----- -1.496 0.417 ----- RESID 123 (E): 2.405 -0.457 ----- 0.167 -0.787 ----- RESID 124 (S): -3.578 -0.219 ----- -1.031 -0.315 ----- RESID 125 (Y): -1.239 -0.153 ----- -0.215 -0.788 ----- RESID 126 (F): -2.263 -0.217 ----- -0.270 1.463 ----- RESID 127 (T): 3.526 -0.015 ----- 0.520 0.167 ----- RESID 128 (E): -1.297 -0.117 ----- 0.958 -1.340 ----- RESID 129 (I): 6.208 -0.809 ----- 1.070 -2.296 ----- RESID 130 (L): 1.046 0.176 ----- -0.611 -1.292 ----- RESID 131 (T): 1.943 0.521 ----- -0.833 0.553 ----- RESID 132 (S): 1.376 0.439 ----- -0.983 0.124 ----- RESID 133 (Q): -0.899 0.283 ----- -2.159 0.848 ----- RESID 134 (S): 2.646 0.326 ----- 0.922 -0.043 ----- RESID 135 (G): -0.741 ----- ----- 0.385 ----- ----- RESID 136 (F): -1.405 0.342 ----- -0.672 1.602 ----- RESID 137 (V): 2.197 -0.159 ----- -0.478 -0.614 ----- RESID 138 (R): -1.198 -0.375 ----- 1.320 2.061 ----- RESID 140 (P): ----- -0.099 ----- -0.199 0.451 ----- RESID 141 (S): 7.823 0.356 ----- -0.422 0.209 ----- RESID 142 (P): ----- 0.205 ----- -0.842 1.530 ----- RESID 143 (E): 4.024 -0.041 ----- 2.270 1.952 ----- RESID 144 (A): -0.299 -0.692 ----- 1.209 1.001 ----- RESID 145 (A): -6.850 -0.102 ----- 0.080 -0.497 ----- RESID 146 (T): -2.314 -0.215 ----- -0.920 -0.453 ----- RESID 147 (Y): -2.463 0.135 ----- -2.141 -0.967 ----- RESID 148 (L): 3.305 -0.273 ----- 1.018 0.850 ----- RESID 149 (L): -2.824 -0.407 ----- 0.932 0.742 ----- RESID 150 (D): -3.472 -0.058 ----- -0.586 0.758 ----- RESID 151 (K): 1.130 -0.370 ----- 0.604 0.220 ----- RESID 152 (Y): -5.688 -0.214 ----- 0.833 -3.569 ----- RESID 153 (Q): 2.967 -0.046 ----- -0.501 -0.220 ----- RESID 154 (L): -1.416 -0.276 ----- -0.550 -1.102 ----- RESID 155 (N): 1.057 0.041 ----- -0.792 0.526 ----- RESID 156 (S): 7.818 -0.490 ----- 1.277 -1.288 ----- RESID 157 (D): -1.360 -0.112 ----- 0.573 -0.423 ----- RESID 158 (N): -1.098 0.052 ----- -1.789 0.791 ----- RESID 159 (T): 1.199 0.296 ----- 0.781 -0.629 ----- RESID 160 (Y): -1.135 -0.270 ----- -1.555 0.745 ----- RESID 161 (Y): -0.139 0.769 ----- 0.089 -0.703 ----- RESID 162 (I): 10.408 0.525 ----- 0.141 -3.090 ----- RESID 163 (G): -3.253 ----- ----- 1.478 ----- ----- RESID 164 (D): -4.724 0.026 ----- -0.076 1.164 ----- RESID 165 (R): 1.560 0.471 ----- -1.536 3.474 ----- RESID 166 (T): 6.378 -0.865 ----- 3.885 -0.956 ----- RESID 167 (L): -0.846 -0.052 ----- 0.678 -0.028 ----- RESID 168 (D): 2.762 -0.177 ----- 1.518 1.433 ----- RESID 169 (V): 3.337 -0.396 ----- 4.314 -2.228 ----- RESID 170 (E): -3.979 -0.070 ----- -1.118 -0.456 ----- RESID 171 (F): 2.821 0.124 ----- -1.131 1.615 ----- RESID 172 (A): 0.201 -0.534 ----- 0.330 0.475 ----- RESID 173 (Q): 0.574 -0.240 ----- -0.191 -0.743 ----- RESID 174 (N): 1.067 -0.274 ----- -0.808 -1.427 ----- RESID 175 (S): -1.172 -0.309 ----- -1.048 -0.489 ----- RESID 176 (G): -1.081 ----- ----- 0.380 ----- ----- RESID 177 (I): -1.271 0.011 ----- 0.262 -2.160 ----- RESID 178 (Q): 0.153 -0.373 ----- 0.373 0.702 ----- RESID 179 (S): -0.809 0.346 ----- -2.143 -1.805 ----- RESID 180 (I): 8.397 0.174 ----- 0.647 -0.955 ----- RESID 181 (N): 2.426 0.274 ----- 0.938 2.559 ----- RESID 182 (F): 6.861 0.458 ----- -1.663 0.911 ----- RESID 183 (L): 9.742 -0.388 ----- 1.409 -2.122 ----- RESID 184 (E): -3.820 -0.428 ----- -0.537 0.305 ----- RESID 185 (S): -1.406 -0.063 ----- -1.094 -0.291 ----- RESID 186 (T): -1.725 -0.236 ----- 0.371 0.734 ----- RESID 187 (Y): 1.886 -0.137 ----- -0.739 -3.983 ----- RESID 188 (E): 13.958 -0.599 ----- 2.429 -2.092 ----- RESID 189 (G): ----- ----- ----- 1.190 ----- ----- RESID 190 (N): -0.937 0.408 ----- 0.346 2.796 ----- RESID 191 (H): 3.607 -0.353 ----- -0.958 -3.146 ----- RESID 192 (R): 0.216 0.007 ----- -1.035 -0.854 ----- RESID 193 (I): 3.820 -0.310 ----- 0.741 -0.495 ----- RESID 194 (Q): -3.607 0.009 ----- -0.772 0.510 ----- RESID 195 (A): 0.170 -0.143 ----- -0.343 0.576 ----- RESID 196 (L): 1.422 -0.048 ----- 0.590 -0.832 ----- RESID 197 (A): -2.198 0.016 ----- -0.025 0.188 ----- RESID 198 (D): -2.894 -0.167 ----- -0.568 0.494 ----- RESID 199 (I): 1.689 -0.268 ----- 1.658 -0.740 ----- RESID 200 (S): -3.829 -0.269 ----- -0.168 -1.626 ----- RESID 201 (R): -1.900 -0.220 ----- -0.903 -0.285 ----- RESID 202 (I): -1.605 -0.092 ----- -0.749 0.097 ----- RESID 203 (F): 1.498 -0.154 ----- 0.265 2.654 ----- RESID 204 (E): 3.420 -0.196 ----- 0.313 -0.845 ----- RESID 205 (T): 0.035 -0.143 ----- -0.174 0.072 ----- DATA CS_STAT_INFO N RMS: 3.274 ppm Count: 194 Average Difference: -0.470 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 202 Average Difference: 0.105 +/- 0.307 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: 1.068 ppm Count: 201 Average Difference: -0.017 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 193 Average Difference: 0.226 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.446 -0.632 RESID 2 (Q): HA 4.247 4.247 4.269 -0.022 RESID 2 (Q): CA 55.830 55.830 55.919 -0.089 RESID 2 (Q): CB 29.136 29.136 29.835 -0.699 RESID 3 (K): N 122.403 122.403 120.938 1.465 RESID 3 (K): HA 4.184 4.184 4.111 0.073 RESID 3 (K): CA 56.803 56.803 56.915 -0.112 RESID 3 (K): CB 32.088 32.088 31.109 0.979 RESID 4 (T): N 122.564 122.564 119.317 3.247 RESID 4 (T): HA 5.060 5.060 4.956 0.104 RESID 4 (T): CA 62.390 62.390 61.484 0.906 RESID 4 (T): CB 70.750 70.750 72.079 -1.329 RESID 5 (A): N 127.062 127.062 127.011 0.051 RESID 5 (A): HA 5.577 5.577 5.243 0.334 RESID 5 (A): CA 50.324 50.324 50.302 0.022 RESID 5 (A): CB 24.441 24.441 22.915 1.526 RESID 6 (F): N 121.363 121.363 118.201 3.162 RESID 6 (F): HA 5.576 5.576 5.615 -0.039 RESID 6 (F): CA 51.706 51.706 56.017 -4.311 RESID 6 (F): CB 41.224 41.224 44.206 -2.982 RESID 7 (I): N 123.065 123.065 119.152 3.913 RESID 7 (I): HA 4.560 4.560 5.016 -0.456 RESID 7 (I): CA 59.953 59.953 60.919 -0.966 RESID 7 (I): CB 39.488 39.488 42.255 -2.767 RESID 8 (W): N 127.163 127.163 125.625 1.538 RESID 8 (W): HA 4.349 4.349 5.387 -1.038 RESID 8 (W): CA 58.419 58.419 55.908 2.511 RESID 8 (W): CB 30.679 30.679 32.993 -2.314 RESID 9 (D): N 119.770 119.770 120.260 -0.490 RESID 9 (D): HA 5.008 5.008 5.051 -0.043 RESID 9 (D): CA 52.650 52.650 51.992 0.658 RESID 9 (D): CB 42.458 42.458 43.123 -0.665 RESID 10 (L): CB 44.069 44.069 41.926 2.143 RESID 11 (D): HA 4.170 4.170 4.496 -0.326 RESID 11 (D): CA 57.210 57.210 55.914 1.296 RESID 11 (D): CB 40.580 40.580 41.975 -1.395 RESID 12 (G): N 113.460 113.460 103.677 9.783 RESID 12 (G): CA 45.817 45.817 44.958 0.859 RESID 13 (T): N 114.900 114.900 115.065 -0.165 RESID 13 (T): HA 4.280 4.280 4.531 -0.251 RESID 13 (T): CA 64.702 64.702 63.316 1.386 RESID 13 (T): CB 68.325 68.325 70.504 -2.179 RESID 14 (L): N 115.127 115.127 122.655 -7.528 RESID 14 (L): HA 4.319 4.319 4.254 0.065 RESID 14 (L): CA 55.551 55.551 55.072 0.479 RESID 14 (L): CB 45.022 45.022 42.936 2.086 RESID 15 (L): N 114.497 114.497 115.092 -0.595 RESID 15 (L): HA 4.555 4.555 4.538 0.017 RESID 15 (L): CA 52.747 52.747 53.016 -0.269 RESID 15 (L): CB 43.387 43.387 44.072 -0.685 RESID 16 (D): N 124.003 124.003 121.021 2.982 RESID 16 (D): HA 4.981 4.981 4.558 0.423 RESID 16 (D): CA 52.322 52.322 54.539 -2.217 RESID 16 (D): CB 39.475 39.475 40.989 -1.514 RESID 17 (S): N 114.347 114.347 116.042 -1.695 RESID 17 (S): HA 4.745 4.745 4.340 0.405 RESID 17 (S): CA 57.390 57.390 59.902 -2.512 RESID 17 (S): CB 63.756 63.756 62.718 1.038 RESID 18 (Y): N 122.052 122.052 120.573 1.479 RESID 18 (Y): HA 4.213 4.213 4.186 0.027 RESID 18 (Y): CA 63.037 63.037 59.694 3.343 RESID 18 (Y): CB 36.913 36.913 37.620 -0.707 RESID 19 (E): N 118.110 118.110 118.999 -0.889 RESID 19 (E): HA 4.022 4.022 4.002 0.020 RESID 19 (E): CA 59.617 59.617 59.244 0.373 RESID 19 (E): CB 28.225 28.225 28.777 -0.552 RESID 20 (A): N 123.891 123.891 122.262 1.629 RESID 20 (A): HA 3.855 3.855 4.217 -0.362 RESID 20 (A): CA 55.197 55.197 54.633 0.563 RESID 20 (A): CB 18.324 18.324 18.645 -0.321 RESID 21 (I): N 119.273 119.273 119.523 -0.250 RESID 21 (I): HA 3.585 3.585 3.819 -0.234 RESID 21 (I): CA 64.297 64.297 65.125 -0.828 RESID 21 (I): CB 38.337 38.337 37.926 0.411 RESID 22 (L): N 121.307 121.307 120.032 1.275 RESID 22 (L): HA 3.875 3.875 3.888 -0.013 RESID 22 (L): CA 58.470 58.470 57.935 0.535 RESID 22 (L): CB 39.871 39.871 41.096 -1.225 RESID 23 (S): N 116.237 116.237 115.040 1.197 RESID 23 (S): HA 4.085 4.085 4.155 -0.070 RESID 23 (S): CA 62.551 62.551 62.122 0.429 RESID 23 (S): CB 62.334 62.334 62.770 -0.436 RESID 24 (G): N 109.813 109.813 108.456 1.357 RESID 24 (G): CA 46.744 46.744 46.666 0.078 RESID 25 (I): N 125.721 125.721 122.958 2.763 RESID 25 (I): HA 3.208 3.208 3.768 -0.560 RESID 25 (I): CA 65.163 65.163 64.673 0.490 RESID 25 (I): CB 36.781 36.781 37.569 -0.788 RESID 26 (E): N 122.409 122.409 120.812 1.597 RESID 26 (E): HA 2.424 2.424 2.598 -0.174 RESID 26 (E): CA 59.967 59.967 59.751 0.216 RESID 26 (E): CB 28.857 28.857 28.764 0.093 RESID 27 (E): N 118.448 118.448 118.263 0.185 RESID 27 (E): HA 3.916 3.916 4.010 -0.094 RESID 27 (E): CA 59.390 59.390 59.499 -0.109 RESID 27 (E): CB 29.837 29.837 29.392 0.445 RESID 28 (T): N 117.810 117.810 117.342 0.468 RESID 28 (T): HA 3.778 3.778 4.146 -0.368 RESID 28 (T): CA 67.418 67.418 67.353 0.065 RESID 28 (T): CB 68.057 68.057 68.770 -0.713 RESID 29 (F): N 121.353 121.353 120.297 1.056 RESID 29 (F): HA 4.223 4.223 4.249 -0.026 RESID 29 (F): CA 59.329 59.329 60.886 -1.557 RESID 29 (F): CB 34.988 34.988 38.287 -3.299 RESID 30 (A): N 121.612 121.612 121.627 -0.015 RESID 30 (A): HA 4.190 4.190 4.013 0.177 RESID 30 (A): CA 55.066 55.066 55.140 -0.074 RESID 30 (A): CB 17.523 17.523 18.082 -0.559 RESID 31 (Q): N 117.110 117.110 118.233 -1.123 RESID 31 (Q): HA 3.850 3.850 3.995 -0.145 RESID 31 (Q): CA 58.169 58.169 58.168 0.001 RESID 31 (Q): CB 27.732 27.732 28.898 -1.166 RESID 32 (F): N 114.473 114.473 115.870 -1.397 RESID 32 (F): HA 4.551 4.551 4.713 -0.162 RESID 32 (F): CA 57.540 57.540 56.853 0.687 RESID 32 (F): CB 40.387 40.387 39.436 0.951 RESID 33 (S): N 113.652 113.652 115.917 -2.265 RESID 33 (S): HA 3.925 3.925 4.088 -0.163 RESID 33 (S): CA 58.846 58.846 58.939 -0.093 RESID 33 (S): CB 61.052 61.052 61.967 -0.915 RESID 34 (I): N 122.257 122.257 121.318 0.939 RESID 34 (I): HA 3.970 3.970 4.532 -0.562 RESID 34 (I): CA 58.227 58.227 57.925 0.302 RESID 34 (I): CB 39.020 39.020 39.548 -0.528 RESID 35 (P): HA 4.158 4.158 4.474 -0.316 RESID 35 (P): CA 63.986 63.986 62.843 1.143 RESID 35 (P): CB 31.901 31.901 31.148 0.753 RESID 36 (Y): N 125.280 125.280 127.023 -1.743 RESID 36 (Y): HA 4.652 4.652 4.269 0.383 RESID 36 (Y): CA 57.238 57.238 58.733 -1.495 RESID 36 (Y): CB 41.453 41.453 39.840 1.613 RESID 37 (D): N 130.120 130.120 123.624 6.496 RESID 37 (D): HA 4.441 4.441 4.540 -0.099 RESID 37 (D): CA 51.992 51.992 53.328 -1.336 RESID 37 (D): CB 42.016 42.016 42.084 -0.068 RESID 38 (K): N 125.978 125.978 126.802 -0.824 RESID 38 (K): HA 3.144 3.144 3.677 -0.533 RESID 38 (K): CA 60.355 60.355 58.564 1.791 RESID 38 (K): CB 33.554 33.554 32.563 0.991 RESID 39 (E): N 114.411 114.411 118.683 -4.272 RESID 39 (E): HA 3.944 3.944 4.021 -0.077 RESID 39 (E): CA 58.622 58.622 59.831 -1.209 RESID 39 (E): CB 28.674 28.674 29.128 -0.454 RESID 40 (K): N 120.252 120.252 119.140 1.112 RESID 40 (K): HA 4.037 4.037 4.057 -0.020 RESID 40 (K): CA 58.647 58.647 59.230 -0.583 RESID 40 (K): CB 32.272 32.272 32.115 0.157 RESID 41 (V): N 122.149 122.149 119.347 2.802 RESID 41 (V): HA 3.477 3.477 3.532 -0.055 RESID 41 (V): CA 67.209 67.209 66.612 0.597 RESID 41 (V): CB 30.955 30.955 30.965 -0.010 RESID 42 (R): N 120.182 120.182 119.752 0.430 RESID 42 (R): HA 3.528 3.528 3.962 -0.434 RESID 42 (R): CA 60.002 60.002 60.083 -0.081 RESID 42 (R): CB 29.920 29.920 29.911 0.009 RESID 43 (E): N 115.453 115.453 118.445 -2.992 RESID 43 (E): HA 3.850 3.850 4.044 -0.194 RESID 43 (E): CA 59.047 59.047 59.111 -0.063 RESID 43 (E): CB 29.688 29.688 29.603 0.085 RESID 44 (F): N 119.694 119.694 118.616 1.078 RESID 44 (F): HA 4.131 4.131 4.460 -0.329 RESID 44 (F): CA 62.113 62.113 61.140 0.973 RESID 44 (F): CB 39.815 39.815 40.413 -0.598 RESID 45 (I): N 113.389 113.389 116.793 -3.404 RESID 45 (I): HA 3.892 3.892 4.303 -0.411 RESID 45 (I): CA 64.764 64.764 64.340 0.424 RESID 45 (I): CB 37.783 37.783 37.410 0.373 RESID 46 (F): N 119.349 119.349 118.279 1.070 RESID 46 (F): HA 4.249 4.249 4.461 -0.212 RESID 46 (F): CA 59.203 59.203 59.679 -0.476 RESID 46 (F): CB 38.529 38.529 39.328 -0.799 RESID 47 (K): N 119.458 119.458 117.075 2.383 RESID 47 (K): HA 3.793 3.793 4.044 -0.251 RESID 47 (K): CA 58.171 58.171 56.870 1.300 RESID 47 (K): CB 33.615 33.615 35.233 -1.618 RESID 48 (Y): N 119.211 119.211 116.494 2.717 RESID 48 (Y): HA 4.640 4.640 4.741 -0.101 RESID 48 (Y): CA 56.263 56.263 56.059 0.204 RESID 48 (Y): CB 36.947 36.947 40.551 -3.604 RESID 49 (S): N 110.613 110.613 114.296 -3.683 RESID 49 (S): HA 4.790 4.790 4.685 0.105 RESID 49 (S): CA 57.955 57.955 57.007 0.948 RESID 49 (S): CB 65.271 65.271 65.294 -0.023 RESID 50 (V): HA 3.689 3.689 3.731 -0.042 RESID 50 (V): CA 66.710 66.710 66.695 0.014 RESID 50 (V): CB 31.236 31.236 31.299 -0.063 RESID 51 (Q): N 120.020 120.020 118.921 1.099 RESID 51 (Q): HA 3.907 3.907 3.985 -0.078 RESID 51 (Q): CA 59.509 59.509 59.533 -0.024 RESID 51 (Q): CB 27.360 27.360 28.210 -0.851 RESID 52 (D): N 116.384 116.384 120.106 -3.722 RESID 52 (D): HA 4.307 4.307 4.432 -0.125 RESID 52 (D): CA 57.493 57.493 57.331 0.161 RESID 52 (D): CB 40.877 40.877 40.830 0.048 RESID 53 (L): N 121.833 121.833 121.120 0.713 RESID 53 (L): HA 3.636 3.636 3.297 0.339 RESID 53 (L): CA 57.677 57.677 57.565 0.112 RESID 53 (L): CB 40.864 40.864 41.262 -0.398 RESID 54 (L): N 117.282 117.282 118.682 -1.400 RESID 54 (L): HA 3.877 3.877 3.759 0.118 RESID 54 (L): CA 57.851 57.851 58.067 -0.216 RESID 54 (L): CB 40.004 40.004 41.354 -1.350 RESID 55 (V): N 118.307 118.307 120.222 -1.915 RESID 55 (V): HA 3.436 3.436 3.424 0.012 RESID 55 (V): CA 66.618 66.618 66.996 -0.378 RESID 55 (V): CB 31.999 31.999 31.459 0.540 RESID 56 (R): N 119.881 119.881 118.719 1.162 RESID 56 (R): HA 3.982 3.982 4.018 -0.036 RESID 56 (R): CA 58.609 58.609 57.802 0.807 RESID 56 (R): CB 29.933 29.933 29.082 0.851 RESID 57 (V): N 115.815 115.815 119.832 -4.017 RESID 57 (V): HA 3.730 3.730 3.648 0.082 RESID 57 (V): CA 64.976 64.976 65.908 -0.932 RESID 57 (V): CB 31.216 31.216 31.134 0.082 RESID 58 (A): N 122.132 122.132 121.562 0.570 RESID 58 (A): HA 3.640 3.640 3.810 -0.170 RESID 58 (A): CA 55.345 55.345 55.184 0.161 RESID 58 (A): CB 17.556 17.556 17.999 -0.443 RESID 59 (E): N 117.496 117.496 116.793 0.703 RESID 59 (E): HA 4.004 4.004 4.041 -0.037 RESID 59 (E): CA 58.871 58.871 58.614 0.258 RESID 59 (E): CB 29.244 29.244 29.650 -0.406 RESID 60 (D): N 118.807 118.807 117.847 0.960 RESID 60 (D): HA 4.298 4.298 4.500 -0.202 RESID 60 (D): CA 56.881 56.881 55.867 1.014 RESID 60 (D): CB 41.121 41.121 41.548 -0.427 RESID 61 (R): N 114.261 114.261 117.662 -3.401 RESID 61 (R): HA 4.312 4.312 4.464 -0.152 RESID 61 (R): CA 54.130 54.130 54.783 -0.653 RESID 61 (R): CB 29.993 29.993 31.102 -1.109 RESID 62 (N): N 117.542 117.542 118.093 -0.551 RESID 62 (N): HA 4.329 4.329 4.818 -0.489 RESID 62 (N): CA 54.228 54.228 52.819 1.409 RESID 62 (N): CB 36.795 36.795 38.712 -1.917 RESID 63 (L): N 117.915 117.915 120.155 -2.240 RESID 63 (L): HA 4.536 4.536 4.672 -0.136 RESID 63 (L): CA 52.588 52.588 53.354 -0.766 RESID 63 (L): CB 45.196 45.196 44.222 0.974 RESID 64 (D): N 120.276 120.276 120.424 -0.148 RESID 64 (D): HA 4.585 4.585 4.789 -0.204 RESID 64 (D): CA 52.711 52.711 52.964 -0.253 RESID 64 (D): CB 41.699 41.699 42.819 -1.120 RESID 65 (V): N 128.221 128.221 126.637 1.584 RESID 65 (V): HA 3.408 3.408 3.628 -0.220 RESID 65 (V): CA 65.238 65.238 65.370 -0.132 RESID 65 (V): CB 31.564 31.564 32.307 -0.743 RESID 66 (E): N 120.317 120.317 118.756 1.561 RESID 66 (E): HA 4.119 4.119 4.018 0.101 RESID 66 (E): CA 58.740 58.740 59.256 -0.516 RESID 66 (E): CB 28.611 28.611 29.011 -0.400 RESID 67 (V): N 120.128 120.128 120.372 -0.244 RESID 67 (V): HA 3.704 3.704 3.836 -0.132 RESID 67 (V): CA 65.671 65.671 65.446 0.225 RESID 67 (V): CB 31.416 31.416 30.979 0.437 RESID 68 (L): N 118.223 118.223 120.922 -2.699 RESID 68 (L): HA 3.720 3.720 3.767 -0.046 RESID 68 (L): CA 58.337 58.337 57.566 0.771 RESID 68 (L): CB 41.701 41.701 39.590 2.111 RESID 69 (N): N 115.822 115.822 117.299 -1.477 RESID 69 (N): HA 4.258 4.258 4.385 -0.127 RESID 69 (N): CA 55.971 55.971 56.452 -0.481 RESID 69 (N): CB 38.425 38.425 38.297 0.128 RESID 70 (Q): N 121.411 121.411 120.192 1.219 RESID 70 (Q): HA 4.012 4.012 4.064 -0.052 RESID 70 (Q): CA 58.849 58.849 58.844 0.005 RESID 70 (Q): CB 28.149 28.149 29.035 -0.886 RESID 71 (V): N 120.434 120.434 118.521 1.913 RESID 71 (V): HA 3.613 3.613 3.711 -0.098 RESID 71 (V): CA 66.367 66.367 66.465 -0.098 RESID 71 (V): CB 31.585 31.585 31.547 0.038 RESID 72 (R): N 122.174 122.174 119.556 2.618 RESID 72 (R): HA 3.834 3.834 4.121 -0.287 RESID 72 (R): CA 59.718 59.718 59.124 0.594 RESID 72 (R): CB 30.068 30.068 29.395 0.673 RESID 73 (A): N 120.614 120.614 119.488 1.126 RESID 73 (A): HA 3.953 3.953 4.269 -0.316 RESID 73 (A): CA 54.381 54.381 53.182 1.199 RESID 73 (A): CB 18.135 18.135 18.769 -0.634 RESID 74 (Q): N 114.424 114.424 117.710 -3.286 RESID 74 (Q): HA 4.275 4.275 4.286 -0.011 RESID 74 (Q): CA 54.842 54.842 55.848 -1.006 RESID 74 (Q): CB 28.863 28.863 27.904 0.959 RESID 75 (S): N 113.737 113.737 113.630 0.107 RESID 75 (S): HA 4.222 4.222 4.644 -0.422 RESID 75 (S): CA 58.931 58.931 57.324 1.607 RESID 75 (S): CB 63.641 63.641 65.645 -2.004 RESID 76 (L): N 132.236 132.236 122.307 9.929 RESID 76 (L): HA 4.049 4.049 4.496 -0.447 RESID 76 (L): CA 56.992 56.992 55.627 1.365 RESID 76 (L): CB 41.652 41.652 42.508 -0.856 RESID 77 (A): N 122.734 122.734 123.859 -1.125 RESID 77 (A): HA 3.905 3.905 3.895 0.010 RESID 77 (A): CA 54.677 54.677 55.238 -0.561 RESID 77 (A): CB 18.300 18.300 18.311 -0.011 RESID 78 (E): N 116.091 116.091 116.625 -0.534 RESID 78 (E): HA 3.849 3.849 4.413 -0.564 RESID 78 (E): CA 58.714 58.714 58.440 0.274 RESID 78 (E): CB 29.120 29.120 28.759 0.361 RESID 79 (K): N 119.239 119.239 115.636 3.603 RESID 79 (K): HA 3.940 3.940 4.534 -0.594 RESID 79 (K): CA 58.657 58.657 56.659 1.998 RESID 79 (K): CB 32.541 32.541 33.707 -1.166 RESID 80 (N): N 114.534 114.534 116.798 -2.264 RESID 80 (N): HA 4.577 4.577 4.792 -0.215 RESID 80 (N): CA 52.937 52.937 54.152 -1.215 RESID 80 (N): CB 38.585 38.585 40.064 -1.479 RESID 81 (A): N 123.795 123.795 123.869 -0.074 RESID 81 (A): HA 4.126 4.126 4.514 -0.388 RESID 81 (A): CA 52.384 52.384 51.129 1.255 RESID 81 (A): CB 19.065 19.065 17.572 1.494 RESID 82 (Q): N 120.773 120.773 121.113 -0.340 RESID 82 (Q): HA 4.246 4.246 3.905 0.341 RESID 82 (Q): CA 55.792 55.792 56.488 -0.696 RESID 82 (Q): CB 28.931 28.931 28.039 0.892 RESID 83 (V): N 124.751 124.751 118.302 6.449 RESID 83 (V): HA 4.179 4.179 4.356 -0.177 RESID 83 (V): CA 61.998 61.998 61.116 0.882 RESID 83 (V): CB 33.163 33.163 35.425 -2.262 RESID 84 (V): N 117.432 117.432 117.862 -0.430 RESID 84 (V): HA 4.637 4.637 4.494 0.143 RESID 84 (V): CA 58.712 58.712 60.222 -1.510 RESID 84 (V): CB 35.158 35.158 34.168 0.990 RESID 85 (L): N 119.969 119.969 121.576 -1.607 RESID 85 (L): HA 4.584 4.584 4.601 -0.017 RESID 85 (L): CA 54.538 54.538 54.335 0.203 RESID 85 (L): CB 42.554 42.554 41.794 0.760 RESID 86 (M): N 120.935 120.935 120.177 0.758 RESID 86 (M): HA 4.493 4.493 4.306 0.187 RESID 86 (M): CA 53.201 53.201 55.417 -2.216 RESID 86 (M): CB 31.619 31.619 32.008 -0.389 RESID 87 (P): HA 4.343 4.343 4.219 0.124 RESID 87 (P): CA 64.058 64.058 64.204 -0.146 RESID 87 (P): CB 31.414 31.414 30.632 0.782 RESID 88 (G): N 113.384 113.384 112.762 0.622 RESID 88 (G): CA 45.567 45.567 45.627 -0.060 RESID 89 (A): N 123.112 123.112 124.748 -1.636 RESID 89 (A): HA 3.863 3.863 4.074 -0.211 RESID 89 (A): CA 55.435 55.435 53.767 1.668 RESID 89 (A): CB 20.206 20.206 18.686 1.520 RESID 90 (R): N 116.517 116.517 118.166 -1.649 RESID 90 (R): HA 3.524 3.524 3.876 -0.352 RESID 90 (R): CA 60.278 60.278 58.023 2.256 RESID 90 (R): CB 29.361 29.361 29.379 -0.018 RESID 91 (E): N 117.674 117.674 120.225 -2.551 RESID 91 (E): HA 3.904 3.904 4.057 -0.153 RESID 91 (E): CA 60.710 60.710 59.486 1.224 RESID 91 (E): CB 28.357 28.357 29.420 -1.063 RESID 92 (V): N 121.435 121.435 119.799 1.636 RESID 92 (V): HA 4.231 4.231 3.933 0.298 RESID 92 (V): CA 65.955 65.955 65.866 0.089 RESID 92 (V): CB 31.110 31.110 31.636 -0.526 RESID 93 (L): N 122.574 122.574 120.626 1.948 RESID 93 (L): HA 3.958 3.958 3.630 0.328 RESID 93 (L): CA 58.084 58.084 57.981 0.103 RESID 93 (L): CB 40.955 40.955 39.256 1.699 RESID 94 (A): N 118.710 118.710 120.955 -2.245 RESID 94 (A): HA 3.922 3.922 4.166 -0.244 RESID 94 (A): CA 54.930 54.930 54.934 -0.004 RESID 94 (A): CB 18.285 18.285 18.331 -0.046 RESID 95 (W): N 121.304 121.304 121.451 -0.147 RESID 95 (W): HA 4.073 4.073 4.133 -0.060 RESID 95 (W): CA 61.147 61.147 61.989 -0.842 RESID 95 (W): CB 27.769 27.769 29.264 -1.495 RESID 96 (A): N 125.853 125.853 120.392 5.461 RESID 96 (A): HA 2.621 2.621 3.023 -0.402 RESID 96 (A): CA 54.953 54.953 54.731 0.222 RESID 96 (A): CB 17.740 17.740 17.631 0.109 RESID 97 (D): N 118.094 118.094 118.775 -0.681 RESID 97 (D): HA 4.162 4.162 4.268 -0.106 RESID 97 (D): CA 57.550 57.550 57.123 0.427 RESID 97 (D): CB 43.189 43.189 41.099 2.090 RESID 98 (E): N 120.130 120.130 118.769 1.361 RESID 98 (E): HA 3.828 3.828 4.056 -0.228 RESID 98 (E): CA 58.620 58.620 58.577 0.043 RESID 98 (E): CB 29.005 29.005 29.486 -0.481 RESID 99 (S): N 112.957 112.957 112.565 0.392 RESID 99 (S): HA 4.021 4.021 4.139 -0.118 RESID 99 (S): CA 58.908 58.908 59.865 -0.957 RESID 99 (S): CB 62.867 62.867 63.553 -0.687 RESID 100 (G): N 108.185 108.185 107.257 0.928 RESID 100 (G): CA 45.374 45.374 44.530 0.844 RESID 101 (I): N 123.259 123.259 123.383 -0.124 RESID 101 (I): HA 3.415 3.415 4.087 -0.672 RESID 101 (I): CA 61.293 61.293 61.336 -0.043 RESID 101 (I): CB 37.746 37.746 37.207 0.539 RESID 102 (Q): N 128.828 128.828 126.194 2.634 RESID 102 (Q): HA 3.988 3.988 4.067 -0.080 RESID 102 (Q): CA 56.172 56.172 55.974 0.198 RESID 102 (Q): CB 30.265 30.265 28.682 1.583 RESID 103 (Q): N 121.585 121.585 120.277 1.308 RESID 103 (Q): HA 5.871 5.871 5.192 0.679 RESID 103 (Q): CA 55.881 55.881 54.772 1.109 RESID 103 (Q): CB 33.253 33.253 32.444 0.809 RESID 104 (F): N 120.327 120.327 118.395 1.932 RESID 104 (F): HA 5.377 5.377 5.861 -0.484 RESID 104 (F): CA 55.957 55.957 56.231 -0.274 RESID 104 (F): CB 44.324 44.324 44.263 0.061 RESID 105 (I): N 120.427 120.427 116.976 3.451 RESID 105 (I): HA 5.277 5.277 4.966 0.311 RESID 105 (I): CA 59.076 59.076 60.575 -1.498 RESID 105 (I): CB 43.036 43.036 42.589 0.447 RESID 106 (Y): N 123.027 123.027 127.324 -4.297 RESID 106 (Y): HA 5.706 5.706 4.858 0.848 RESID 106 (Y): CA 56.801 56.801 57.667 -0.866 RESID 106 (Y): CB 38.800 38.800 41.003 -2.203 RESID 107 (T): N 124.164 124.164 121.316 2.848 RESID 107 (T): HA 4.737 4.737 4.308 0.429 RESID 107 (T): CA 57.450 57.450 60.087 -2.637 RESID 107 (T): CB 70.580 70.580 71.242 -0.662 RESID 108 (H): CB 29.242 29.242 28.934 0.308 RESID 109 (K): N 125.156 125.156 122.362 2.794 RESID 109 (K): HA 4.124 4.124 4.236 -0.112 RESID 109 (K): CA 57.887 57.887 56.420 1.467 RESID 109 (K): CB 33.884 33.884 33.849 0.035 RESID 110 (G): N 107.585 107.585 110.014 -2.429 RESID 110 (G): CA 44.252 44.252 44.533 -0.281 RESID 111 (N): N 116.521 116.521 118.390 -1.869 RESID 111 (N): HA 4.577 4.577 4.600 -0.023 RESID 111 (N): CA 55.173 55.173 56.023 -0.850 RESID 111 (N): CB 37.272 37.272 38.566 -1.294 RESID 112 (N): N 119.869 119.869 117.708 2.161 RESID 112 (N): HA 4.578 4.578 4.510 0.068 RESID 112 (N): CA 55.348 55.348 55.483 -0.135 RESID 112 (N): CB 35.821 35.821 38.464 -2.643 RESID 113 (A): N 120.951 120.951 123.096 -2.145 RESID 113 (A): HA 3.547 3.547 3.919 -0.372 RESID 113 (A): CA 55.663 55.663 55.109 0.554 RESID 113 (A): CB 18.456 18.456 17.921 0.535 RESID 114 (F): N 112.128 112.128 116.508 -4.380 RESID 114 (F): HA 3.822 3.822 4.177 -0.355 RESID 114 (F): CA 62.380 62.380 61.739 0.641 RESID 114 (F): CB 38.583 38.583 38.410 0.173 RESID 115 (T): N 114.082 114.082 117.009 -2.927 RESID 115 (T): HA 3.789 3.789 3.989 -0.200 RESID 115 (T): CA 65.689 65.689 66.750 -1.061 RESID 115 (T): CB 68.577 68.577 68.752 -0.175 RESID 116 (I): N 121.065 121.065 122.439 -1.374 RESID 116 (I): HA 3.758 3.758 3.640 0.118 RESID 116 (I): CA 64.654 64.654 65.634 -0.980 RESID 116 (I): CB 38.977 38.977 37.685 1.292 RESID 117 (L): N 116.126 116.126 119.559 -3.433 RESID 117 (L): HA 3.735 3.735 3.960 -0.225 RESID 117 (L): CA 57.642 57.642 58.235 -0.593 RESID 117 (L): CB 41.196 41.196 41.357 -0.161 RESID 118 (K): N 119.753 119.753 120.693 -0.940 RESID 118 (K): HA 4.260 4.260 4.387 -0.127 RESID 118 (K): CA 59.008 59.008 59.544 -0.536 RESID 118 (K): CB 32.072 32.072 32.070 0.002 RESID 119 (D): N 123.294 123.294 120.293 3.001 RESID 119 (D): HA 4.318 4.318 4.501 -0.183 RESID 119 (D): CA 57.456 57.456 56.642 0.814 RESID 119 (D): CB 39.937 39.937 40.928 -0.991 RESID 120 (L): N 116.265 116.265 116.780 -0.515 RESID 120 (L): HA 4.339 4.339 4.457 -0.118 RESID 120 (L): CA 54.787 54.787 54.855 -0.068 RESID 120 (L): CB 42.807 42.807 42.629 0.178 RESID 121 (G): N 107.679 107.679 106.365 1.314 RESID 121 (G): CA 46.536 46.536 46.058 0.478 RESID 122 (V): N 106.458 106.458 111.010 -4.552 RESID 122 (V): HA 4.736 4.736 4.456 0.280 RESID 122 (V): CA 59.678 59.678 61.486 -1.808 RESID 122 (V): CB 33.131 33.131 32.829 0.302 RESID 123 (E): N 123.570 123.570 123.256 0.314 RESID 123 (E): HA 3.903 3.903 4.235 -0.332 RESID 123 (E): CA 59.787 59.787 59.436 0.351 RESID 123 (E): CB 28.359 28.359 28.107 0.252 RESID 124 (S): N 111.925 111.925 114.244 -2.319 RESID 124 (S): HA 4.054 4.054 4.159 -0.105 RESID 124 (S): CA 59.945 59.945 59.622 0.323 RESID 124 (S): CB 62.342 62.342 62.414 -0.073 RESID 125 (Y): N 116.799 116.799 118.353 -1.554 RESID 125 (Y): HA 3.901 3.901 4.020 -0.119 RESID 125 (Y): CA 59.927 59.927 60.103 -0.176 RESID 125 (Y): CB 37.344 37.344 38.070 -0.726 RESID 126 (F): N 114.900 114.900 117.659 -2.759 RESID 126 (F): HA 4.437 4.437 4.825 -0.388 RESID 126 (F): CA 56.868 56.868 56.365 0.503 RESID 126 (F): CB 40.104 40.104 37.175 2.929 RESID 127 (T): N 123.007 123.007 118.263 4.744 RESID 127 (T): HA 3.890 3.890 3.919 -0.029 RESID 127 (T): CA 66.202 66.202 65.605 0.597 RESID 127 (T): CB 69.043 69.043 68.972 0.071 RESID 128 (E): N 116.250 116.250 117.109 -0.859 RESID 128 (E): HA 4.632 4.632 4.780 -0.148 RESID 128 (E): CA 57.061 57.061 55.458 1.603 RESID 128 (E): CB 32.666 32.666 33.609 -0.943 RESID 129 (I): N 127.170 127.170 120.259 6.911 RESID 129 (I): HA 4.182 4.182 5.087 -0.905 RESID 129 (I): CA 61.410 61.410 60.285 1.125 RESID 129 (I): CB 39.038 39.038 41.776 -2.737 RESID 130 (L): N 128.197 128.197 124.021 4.176 RESID 130 (L): HA 5.085 5.085 5.004 0.081 RESID 130 (L): CA 53.385 53.385 53.764 -0.379 RESID 130 (L): CB 44.029 44.029 45.685 -1.656 RESID 131 (T): N 113.134 113.134 109.614 3.520 RESID 131 (T): HA 5.450 5.450 5.138 0.312 RESID 131 (T): CA 59.538 59.538 60.013 -0.475 RESID 131 (T): CB 71.719 71.719 71.600 0.119 RESID 132 (S): N 117.025 117.025 115.646 1.379 RESID 132 (S): HA 4.563 4.563 4.150 0.413 RESID 132 (S): CA 60.584 60.584 62.221 -1.637 RESID 132 (S): CB 62.613 62.613 62.809 -0.197 RESID 133 (Q): N 119.901 119.901 120.832 -0.931 RESID 133 (Q): HA 4.420 4.420 4.135 0.285 RESID 133 (Q): CA 55.509 55.509 57.972 -2.463 RESID 133 (Q): CB 29.113 29.113 28.320 0.793 RESID 134 (S): N 115.961 115.961 112.905 3.056 RESID 134 (S): HA 4.290 4.290 4.132 0.158 RESID 134 (S): CA 60.999 60.999 59.753 1.246 RESID 134 (S): CB 63.306 63.306 63.486 -0.180 RESID 135 (G): N 106.469 106.469 109.717 -3.248 RESID 135 (G): CA 45.304 45.304 45.884 -0.580 RESID 136 (F): N 119.126 119.126 119.449 -0.323 RESID 136 (F): HA 4.720 4.720 4.324 0.396 RESID 136 (F): CA 56.865 56.865 57.561 -0.696 RESID 136 (F): CB 40.494 40.494 39.289 1.205 RESID 137 (V): N 123.508 123.508 118.727 4.781 RESID 137 (V): HA 3.781 3.781 4.009 -0.228 RESID 137 (V): CA 63.511 63.511 63.174 0.337 RESID 137 (V): CB 31.403 31.403 32.466 -1.063 RESID 138 (R): N 125.266 125.266 123.686 1.580 RESID 138 (R): HA 4.088 4.088 4.381 -0.293 RESID 138 (R): CA 56.883 56.883 55.884 0.999 RESID 138 (R): CB 31.299 31.299 31.035 0.264 RESID 140 (P): HA 4.171 4.171 4.550 -0.379 RESID 140 (P): CA 63.902 63.902 63.259 0.643 RESID 140 (P): CB 32.508 32.508 32.749 -0.241 RESID 141 (S): N 122.628 122.628 118.169 4.459 RESID 141 (S): HA 4.647 4.647 4.881 -0.234 RESID 141 (S): CA 57.046 57.046 55.867 1.179 RESID 141 (S): CB 63.590 63.590 63.717 -0.127 RESID 142 (P): HA 4.530 4.530 4.373 0.157 RESID 142 (P): CA 63.582 63.582 64.087 -0.505 RESID 142 (P): CB 33.353 33.353 32.611 0.742 RESID 143 (E): N 122.858 122.858 119.575 3.283 RESID 143 (E): HA 3.756 3.756 3.832 -0.076 RESID 143 (E): CA 61.767 61.767 59.977 1.790 RESID 143 (E): CB 30.363 30.363 28.333 2.030 RESID 144 (A): N 119.464 119.464 119.820 -0.356 RESID 144 (A): HA 2.565 2.565 3.334 -0.769 RESID 144 (A): CA 54.814 54.814 53.270 1.544 RESID 144 (A): CB 18.091 18.091 17.069 1.022 RESID 145 (A): N 115.442 115.442 122.861 -7.419 RESID 145 (A): HA 3.714 3.714 3.894 -0.180 RESID 145 (A): CA 55.010 55.010 54.918 0.092 RESID 145 (A): CB 17.786 17.786 18.240 -0.454 RESID 146 (T): N 114.397 114.397 116.344 -1.947 RESID 146 (T): HA 3.557 3.557 3.836 -0.279 RESID 146 (T): CA 66.495 66.495 67.697 -1.202 RESID 146 (T): CB 68.300 68.300 68.388 -0.088 RESID 147 (Y): N 119.928 119.928 122.029 -2.101 RESID 147 (Y): HA 4.234 4.234 4.101 0.133 RESID 147 (Y): CA 60.170 60.170 62.122 -1.952 RESID 147 (Y): CB 37.540 37.540 38.148 -0.608 RESID 148 (L): N 120.501 120.501 117.483 3.018 RESID 148 (L): HA 3.527 3.527 3.616 -0.089 RESID 148 (L): CA 57.700 57.700 56.588 1.112 RESID 148 (L): CB 42.129 42.129 41.371 0.758 RESID 149 (L): N 117.961 117.961 120.337 -2.376 RESID 149 (L): HA 3.523 3.523 3.840 -0.317 RESID 149 (L): CA 58.605 58.605 58.179 0.426 RESID 149 (L): CB 41.636 41.636 41.385 0.251 RESID 150 (D): N 115.806 115.806 117.842 -2.036 RESID 150 (D): HA 4.273 4.273 4.474 -0.201 RESID 150 (D): CA 56.308 56.308 56.255 0.053 RESID 150 (D): CB 41.280 41.280 40.645 0.635 RESID 151 (K): N 120.627 120.627 117.692 2.935 RESID 151 (K): HA 3.548 3.548 4.038 -0.490 RESID 151 (K): CA 59.473 59.473 58.169 1.304 RESID 151 (K): CB 32.847 32.847 33.196 -0.348 RESID 152 (Y): N 111.882 111.882 117.733 -5.851 RESID 152 (Y): HA 4.338 4.338 4.570 -0.232 RESID 152 (Y): CA 58.205 58.205 57.464 0.741 RESID 152 (Y): CB 37.017 37.017 39.678 -2.661 RESID 153 (Q): N 117.831 117.831 115.997 1.834 RESID 153 (Q): HA 3.935 3.935 3.971 -0.036 RESID 153 (Q): CA 56.255 56.255 56.523 -0.268 RESID 153 (Q): CB 25.780 25.780 25.578 0.202 RESID 154 (L): N 117.373 117.373 119.110 -1.737 RESID 154 (L): HA 4.148 4.148 4.379 -0.231 RESID 154 (L): CA 53.615 53.615 54.480 -0.864 RESID 154 (L): CB 41.724 41.724 43.471 -1.747 RESID 155 (N): N 118.564 118.564 117.315 1.249 RESID 155 (N): HA 4.881 4.881 5.006 -0.125 RESID 155 (N): CA 51.682 51.682 52.118 -0.436 RESID 155 (N): CB 40.198 40.198 39.631 0.567 RESID 156 (S): N 127.297 127.297 114.597 12.700 RESID 156 (S): HA 3.732 3.732 4.284 -0.552 RESID 156 (S): CA 62.952 62.952 59.918 3.034 RESID 156 (S): CB 62.077 62.077 63.651 -1.574 RESID 157 (D): N 117.391 117.391 120.993 -3.602 RESID 157 (D): HA 4.421 4.421 4.400 0.021 RESID 157 (D): CA 55.867 55.867 56.132 -0.265 RESID 157 (D): CB 40.399 40.399 40.867 -0.468 RESID 158 (N): N 114.852 114.852 113.803 1.049 RESID 158 (N): HA 5.069 5.069 4.830 0.239 RESID 158 (N): CA 51.617 51.617 53.524 -1.907 RESID 158 (N): CB 40.756 40.756 38.891 1.865 RESID 159 (T): N 117.228 117.228 116.856 0.372 RESID 159 (T): HA 5.324 5.324 5.096 0.228 RESID 159 (T): CA 62.577 62.577 61.758 0.819 RESID 159 (T): CB 69.772 69.772 70.001 -0.229 RESID 160 (Y): N 124.030 124.030 128.025 -3.995 RESID 160 (Y): HA 4.612 4.612 4.860 -0.248 RESID 160 (Y): CA 55.231 55.231 56.672 -1.441 RESID 160 (Y): CB 40.746 40.746 42.248 -1.502 RESID 161 (Y): N 124.249 124.249 120.925 3.324 RESID 161 (Y): HA 5.806 5.806 5.170 0.636 RESID 161 (Y): CA 56.462 56.462 55.868 0.594 RESID 161 (Y): CB 40.141 40.141 42.775 -2.634 RESID 162 (I): N 131.645 131.645 122.737 8.908 RESID 162 (I): HA 4.972 4.972 4.061 0.911 RESID 162 (I): CA 60.034 60.034 60.338 -0.304 RESID 162 (I): CB 37.221 37.221 39.652 -2.431 RESID 163 (G): N 109.681 109.681 112.847 -3.166 RESID 163 (G): CA 45.523 45.523 45.468 0.055 RESID 164 (D): N 113.822 113.822 120.676 -6.854 RESID 164 (D): HA 5.064 5.064 4.339 0.725 RESID 164 (D): CA 53.345 53.345 55.395 -2.050 RESID 164 (D): CB 41.876 41.876 39.946 1.930 RESID 165 (R): N 119.576 119.576 119.284 0.292 RESID 165 (R): HA 5.091 5.091 4.458 0.633 RESID 165 (R): CA 54.305 54.305 55.200 -0.895 RESID 165 (R): CB 34.387 34.387 32.746 1.641 RESID 166 (T): N 120.316 120.316 114.487 5.829 RESID 166 (T): HA 3.715 3.715 4.047 -0.332 RESID 166 (T): CA 66.995 66.995 65.006 1.989 RESID 166 (T): CB 67.943 67.943 68.877 -0.934 RESID 167 (L): N 120.408 120.408 121.232 -0.824 RESID 167 (L): HA 4.106 4.106 4.092 0.014 RESID 167 (L): CA 57.541 57.541 58.326 -0.785 RESID 167 (L): CB 42.120 42.120 40.994 1.126 RESID 168 (D): N 118.800 118.800 118.453 0.347 RESID 168 (D): HA 4.431 4.431 4.962 -0.531 RESID 168 (D): CA 57.240 57.240 57.651 -0.410 RESID 168 (D): CB 40.862 40.862 40.555 0.307 RESID 169 (V): N 119.820 119.820 117.307 2.513 RESID 169 (V): HA 3.620 3.620 3.608 0.012 RESID 169 (V): CA 65.980 65.980 66.189 -0.208 RESID 169 (V): CB 31.171 31.171 30.617 0.554 RESID 170 (E): N 118.557 118.557 120.603 -2.046 RESID 170 (E): HA 3.749 3.749 4.035 -0.286 RESID 170 (E): CA 59.353 59.353 59.311 0.042 RESID 170 (E): CB 29.208 29.208 29.590 -0.382 RESID 171 (F): N 119.706 119.706 116.980 2.726 RESID 171 (F): HA 4.400 4.400 4.706 -0.306 RESID 171 (F): CA 59.306 59.306 57.925 1.381 RESID 171 (F): CB 39.393 39.393 38.903 0.490 RESID 172 (A): N 123.752 123.752 123.965 -0.213 RESID 172 (A): HA 3.343 3.343 3.095 0.248 RESID 172 (A): CA 54.638 54.638 55.010 -0.372 RESID 172 (A): CB 18.505 18.505 17.837 0.667 RESID 173 (Q): N 118.543 118.543 117.575 0.968 RESID 173 (Q): HA 3.263 3.263 3.543 -0.280 RESID 173 (Q): CA 58.850 58.850 58.881 -0.031 RESID 173 (Q): CB 27.690 27.690 28.303 -0.613 RESID 174 (N): N 118.639 118.639 116.438 2.201 RESID 174 (N): HA 4.259 4.259 4.453 -0.194 RESID 174 (N): CA 54.632 54.632 55.478 -0.846 RESID 174 (N): CB 37.060 37.060 38.465 -1.405 RESID 175 (S): N 113.373 113.373 113.662 -0.289 RESID 175 (S): HA 4.065 4.065 4.306 -0.241 RESID 175 (S): CA 58.692 58.692 60.817 -2.125 RESID 175 (S): CB 63.575 63.575 64.385 -0.810 RESID 176 (G): N 109.599 109.599 109.675 -0.076 RESID 176 (G): CA 45.692 45.692 45.381 0.311 RESID 177 (I): N 110.604 110.604 115.303 -4.699 RESID 177 (I): HA 5.041 5.041 5.006 0.035 RESID 177 (I): CA 58.893 58.893 58.774 0.119 RESID 177 (I): CB 38.635 38.635 40.665 -2.030 RESID 178 (Q): N 117.813 117.813 117.361 0.452 RESID 178 (Q): HA 4.319 4.319 4.932 -0.613 RESID 178 (Q): CA 54.267 54.267 53.776 0.491 RESID 178 (Q): CB 31.266 31.266 30.851 0.415 RESID 179 (S): N 113.682 113.682 113.481 0.201 RESID 179 (S): HA 5.601 5.601 5.125 0.476 RESID 179 (S): CA 55.517 55.517 58.652 -3.135 RESID 179 (S): CB 64.547 64.547 67.451 -2.905 RESID 180 (I): N 130.824 130.824 123.159 7.665 RESID 180 (I): HA 4.904 4.904 4.727 0.177 RESID 180 (I): CA 60.730 60.730 60.293 0.437 RESID 180 (I): CB 39.280 39.280 38.028 1.252 RESID 181 (N): N 125.980 125.980 121.741 4.239 RESID 181 (N): HA 5.671 5.671 4.993 0.678 RESID 181 (N): CA 51.075 51.075 50.794 0.281 RESID 181 (N): CB 43.432 43.432 38.958 4.474 RESID 182 (F): N 123.613 123.613 119.541 4.072 RESID 182 (F): HA 5.109 5.109 4.421 0.688 RESID 182 (F): CA 59.022 59.022 61.608 -2.587 RESID 182 (F): CB 40.331 40.331 39.021 1.310 RESID 183 (L): N 122.398 122.398 112.579 9.819 RESID 183 (L): HA 4.400 4.400 4.779 -0.379 RESID 183 (L): CA 53.821 53.821 52.702 1.119 RESID 183 (L): CB 42.719 42.719 43.710 -0.991 RESID 184 (E): N 116.574 116.574 121.709 -5.135 RESID 184 (E): HA 3.940 3.940 4.268 -0.328 RESID 184 (E): CA 55.430 55.430 57.295 -1.865 RESID 184 (E): CB 30.780 30.780 30.408 0.372 RESID 185 (S): N 114.820 114.820 113.632 1.188 RESID 185 (S): HA 4.601 4.601 4.723 -0.122 RESID 185 (S): CA 56.629 56.629 57.761 -1.132 RESID 185 (S): CB 64.665 64.665 65.340 -0.675 RESID 186 (T): N 115.455 115.455 114.739 0.716 RESID 186 (T): HA 4.152 4.152 4.514 -0.362 RESID 186 (T): CA 62.539 62.539 62.728 -0.189 RESID 186 (T): CB 68.705 68.705 66.989 1.716 RESID 187 (Y): N 123.322 123.322 123.432 -0.110 RESID 187 (Y): HA 4.615 4.615 4.753 -0.138 RESID 187 (Y): CA 56.240 56.240 57.644 -1.404 RESID 187 (Y): CB 37.176 37.176 41.032 -3.856 RESID 188 (E): N 133.693 133.693 123.875 9.818 RESID 188 (E): HA 3.800 3.800 3.998 -0.198 RESID 188 (E): CA 58.389 58.389 57.467 0.922 RESID 188 (E): CB 28.479 28.479 28.998 -0.519 RESID 189 (G): CA 45.383 45.383 44.668 0.715 RESID 190 (N): N 117.760 117.760 118.564 -0.804 RESID 190 (N): HA 5.371 5.371 5.335 0.036 RESID 190 (N): CA 52.942 52.942 52.166 0.776 RESID 190 (N): CB 42.010 42.010 41.005 1.005 RESID 191 (H): N 125.920 125.920 124.436 1.484 RESID 191 (H): HA 4.436 4.436 4.934 -0.498 RESID 191 (H): CA 54.051 54.051 55.269 -1.218 RESID 191 (H): CB 28.771 28.771 32.835 -4.064 RESID 192 (R): N 125.626 125.626 123.720 1.906 RESID 192 (R): HA 5.029 5.029 4.732 0.297 RESID 192 (R): CA 55.781 55.781 56.178 -0.397 RESID 192 (R): CB 30.357 30.357 31.770 -1.413 RESID 193 (I): N 120.996 120.996 113.397 7.599 RESID 193 (I): HA 4.508 4.508 4.893 -0.385 RESID 193 (I): CA 59.286 59.286 58.167 1.119 RESID 193 (I): CB 41.468 41.468 41.830 -0.362 RESID 194 (Q): N 116.823 116.823 120.898 -4.075 RESID 194 (Q): HA 4.619 4.619 4.471 0.148 RESID 194 (Q): CA 55.862 55.862 56.297 -0.435 RESID 194 (Q): CB 30.379 30.379 30.137 0.242 RESID 195 (A): N 121.893 121.893 120.655 1.238 RESID 195 (A): HA 4.649 4.649 4.743 -0.094 RESID 195 (A): CA 50.744 50.744 51.307 -0.563 RESID 195 (A): CB 21.711 21.711 20.547 1.164 RESID 196 (L): N 122.418 122.418 120.720 1.698 RESID 196 (L): HA 3.931 3.931 4.044 -0.113 RESID 196 (L): CA 58.151 58.151 57.503 0.648 RESID 196 (L): CB 40.945 40.945 41.721 -0.776 RESID 197 (A): N 117.953 117.953 120.446 -2.493 RESID 197 (A): HA 3.933 3.933 3.891 0.042 RESID 197 (A): CA 53.997 53.997 54.534 -0.537 RESID 197 (A): CB 18.263 18.263 17.928 0.335 RESID 198 (D): N 115.994 115.994 118.271 -2.277 RESID 198 (D): HA 4.177 4.177 4.364 -0.187 RESID 198 (D): CA 55.874 55.874 56.293 -0.419 RESID 198 (D): CB 41.095 41.095 40.660 0.436 RESID 199 (I): N 120.350 120.350 119.665 0.685 RESID 199 (I): HA 3.184 3.184 3.475 -0.291 RESID 199 (I): CA 66.489 66.489 65.545 0.944 RESID 199 (I): CB 37.038 37.038 38.007 -0.969 RESID 200 (S): N 111.475 111.475 115.706 -4.231 RESID 200 (S): HA 2.845 2.845 2.739 0.106 RESID 200 (S): CA 60.718 60.718 61.007 -0.289 RESID 200 (S): CB 60.653 60.653 61.659 -1.006 RESID 201 (R): N 119.614 119.614 119.819 -0.205 RESID 201 (R): HA 3.981 3.981 4.085 -0.104 RESID 201 (R): CA 57.621 57.621 58.172 -0.552 RESID 201 (R): CB 29.644 29.644 29.822 -0.178 RESID 202 (I): N 119.347 119.347 120.051 -0.704 RESID 202 (I): HA 3.388 3.388 3.529 -0.141 RESID 202 (I): CA 64.107 64.107 64.341 -0.234 RESID 202 (I): CB 37.519 37.519 37.501 0.018 RESID 203 (F): N 115.479 115.479 115.938 -0.459 RESID 203 (F): HA 4.260 4.260 4.414 -0.154 RESID 203 (F): CA 58.686 58.686 59.648 -0.962 RESID 203 (F): CB 40.070 40.070 39.708 0.362 RESID 204 (E): N 120.316 120.316 116.469 3.847 RESID 204 (E): HA 4.385 4.385 4.605 -0.220 RESID 204 (E): CA 56.706 56.706 55.743 0.963 RESID 204 (E): CB 30.363 30.363 30.530 -0.167 RESID 205 (T): N 114.855 114.855 116.682 -1.827 RESID 205 (T): HA 4.308 4.308 3.961 0.347 RESID 205 (T): CA 61.673 61.673 63.794 -2.121 RESID 205 (T): CB 69.606 69.606 67.929 1.677 N HA C CA CB H RESID 3 (K): 1.465 0.073 ----- -0.112 0.979 ----- RESID 4 (T): 3.247 0.104 ----- 0.906 -1.329 ----- RESID 5 (A): 0.051 0.334 ----- 0.022 1.526 ----- RESID 6 (F): 3.162 -0.039 ----- -4.311 -2.982 ----- RESID 7 (I): 3.913 -0.456 ----- -0.966 -2.767 ----- RESID 8 (W): 1.538 -1.038 ----- 2.511 -2.314 ----- RESID 9 (D): -0.490 -0.043 ----- 0.658 -0.665 ----- RESID 10 (L): ----- ----- ----- ----- 2.143 ----- RESID 11 (D): ----- -0.326 ----- 1.296 -1.395 ----- RESID 12 (G): 9.783 ----- ----- 0.859 ----- ----- RESID 13 (T): -0.165 -0.251 ----- 1.386 -2.179 ----- RESID 14 (L): -7.528 0.065 ----- 0.479 2.086 ----- RESID 15 (L): -0.595 0.017 ----- -0.269 -0.685 ----- RESID 16 (D): 2.982 0.423 ----- -2.217 -1.514 ----- RESID 17 (S): -1.695 0.405 ----- -2.512 1.038 ----- RESID 18 (Y): 1.479 0.027 ----- 3.343 -0.707 ----- RESID 19 (E): -0.889 0.020 ----- 0.373 -0.552 ----- RESID 20 (A): 1.629 -0.362 ----- 0.563 -0.321 ----- RESID 21 (I): -0.250 -0.234 ----- -0.828 0.411 ----- RESID 22 (L): 1.275 -0.013 ----- 0.535 -1.225 ----- RESID 23 (S): 1.197 -0.070 ----- 0.429 -0.436 ----- RESID 24 (G): 1.357 ----- ----- 0.078 ----- ----- RESID 25 (I): 2.763 -0.560 ----- 0.490 -0.788 ----- RESID 26 (E): 1.597 -0.174 ----- 0.216 0.093 ----- RESID 27 (E): 0.185 -0.094 ----- -0.109 0.445 ----- RESID 28 (T): 0.468 -0.368 ----- 0.065 -0.713 ----- RESID 29 (F): 1.056 -0.026 ----- -1.557 -3.299 ----- RESID 30 (A): -0.015 0.177 ----- -0.074 -0.559 ----- RESID 31 (Q): -1.123 -0.145 ----- 0.001 -1.166 ----- RESID 32 (F): -1.397 -0.162 ----- 0.687 0.951 ----- RESID 33 (S): -2.265 -0.163 ----- -0.093 -0.915 ----- RESID 34 (I): 0.939 -0.562 ----- 0.302 -0.528 ----- RESID 35 (P): ----- -0.316 ----- 1.143 0.753 ----- RESID 36 (Y): -1.743 0.383 ----- -1.495 1.613 ----- RESID 37 (D): 6.496 -0.099 ----- -1.336 -0.068 ----- RESID 38 (K): -0.824 -0.533 ----- 1.791 0.991 ----- RESID 39 (E): -4.272 -0.077 ----- -1.209 -0.454 ----- RESID 40 (K): 1.112 -0.020 ----- -0.583 0.157 ----- RESID 41 (V): 2.802 -0.055 ----- 0.597 -0.010 ----- RESID 42 (R): 0.430 -0.434 ----- -0.081 0.009 ----- RESID 43 (E): -2.992 -0.194 ----- -0.063 0.085 ----- RESID 44 (F): 1.078 -0.329 ----- 0.973 -0.598 ----- RESID 45 (I): -3.404 -0.411 ----- 0.424 0.373 ----- RESID 46 (F): 1.070 -0.212 ----- -0.476 -0.799 ----- RESID 47 (K): 2.383 -0.251 ----- 1.300 -1.618 ----- RESID 48 (Y): 2.717 -0.101 ----- 0.204 -3.604 ----- RESID 49 (S): -3.683 0.105 ----- 0.948 -0.023 ----- RESID 50 (V): ----- -0.042 ----- 0.014 -0.063 ----- RESID 51 (Q): 1.099 -0.078 ----- -0.024 -0.851 ----- RESID 52 (D): -3.722 -0.125 ----- 0.161 0.048 ----- RESID 53 (L): 0.713 0.339 ----- 0.112 -0.398 ----- RESID 54 (L): -1.400 0.118 ----- -0.216 -1.350 ----- RESID 55 (V): -1.915 0.012 ----- -0.378 0.540 ----- RESID 56 (R): 1.162 -0.036 ----- 0.807 0.851 ----- RESID 57 (V): -4.017 0.082 ----- -0.932 0.082 ----- RESID 58 (A): 0.570 -0.170 ----- 0.161 -0.443 ----- RESID 59 (E): 0.703 -0.037 ----- 0.258 -0.406 ----- RESID 60 (D): 0.960 -0.202 ----- 1.014 -0.427 ----- RESID 61 (R): -3.401 -0.152 ----- -0.653 -1.109 ----- RESID 62 (N): -0.551 -0.489 ----- 1.409 -1.917 ----- RESID 63 (L): -2.240 -0.136 ----- -0.766 0.974 ----- RESID 64 (D): -0.148 -0.204 ----- -0.253 -1.120 ----- RESID 65 (V): 1.584 -0.220 ----- -0.132 -0.743 ----- RESID 66 (E): 1.561 0.101 ----- -0.516 -0.400 ----- RESID 67 (V): -0.244 -0.132 ----- 0.225 0.437 ----- RESID 68 (L): -2.699 -0.046 ----- 0.771 2.111 ----- RESID 69 (N): -1.477 -0.127 ----- -0.481 0.128 ----- RESID 70 (Q): 1.219 -0.052 ----- 0.005 -0.886 ----- RESID 71 (V): 1.913 -0.098 ----- -0.098 0.038 ----- RESID 72 (R): 2.618 -0.287 ----- 0.594 0.673 ----- RESID 73 (A): 1.126 -0.316 ----- 1.199 -0.634 ----- RESID 74 (Q): -3.286 -0.011 ----- -1.006 0.959 ----- RESID 75 (S): 0.107 -0.422 ----- 1.607 -2.004 ----- RESID 76 (L): 9.929 -0.447 ----- 1.365 -0.856 ----- RESID 77 (A): -1.125 0.010 ----- -0.561 -0.011 ----- RESID 78 (E): -0.534 -0.564 ----- 0.274 0.361 ----- RESID 79 (K): 3.603 -0.594 ----- 1.998 -1.166 ----- RESID 80 (N): -2.264 -0.215 ----- -1.215 -1.479 ----- RESID 81 (A): -0.074 -0.388 ----- 1.255 1.494 ----- RESID 82 (Q): -0.340 0.341 ----- -0.696 0.892 ----- RESID 83 (V): 6.449 -0.177 ----- 0.882 -2.262 ----- RESID 84 (V): -0.430 0.143 ----- -1.510 0.990 ----- RESID 85 (L): -1.607 -0.017 ----- 0.203 0.760 ----- RESID 86 (M): 0.758 0.187 ----- -2.216 -0.389 ----- RESID 87 (P): ----- 0.124 ----- -0.146 0.782 ----- RESID 88 (G): 0.622 ----- ----- -0.060 ----- ----- RESID 89 (A): -1.636 -0.211 ----- 1.668 1.520 ----- RESID 90 (R): -1.649 -0.352 ----- 2.256 -0.018 ----- RESID 91 (E): -2.551 -0.153 ----- 1.224 -1.063 ----- RESID 92 (V): 1.636 0.298 ----- 0.089 -0.526 ----- RESID 93 (L): 1.948 0.328 ----- 0.103 1.699 ----- RESID 94 (A): -2.245 -0.244 ----- -0.004 -0.046 ----- RESID 95 (W): -0.147 -0.060 ----- -0.842 -1.495 ----- RESID 96 (A): 5.461 -0.402 ----- 0.222 0.109 ----- RESID 97 (D): -0.681 -0.106 ----- 0.427 2.090 ----- RESID 98 (E): 1.361 -0.228 ----- 0.043 -0.481 ----- RESID 99 (S): 0.392 -0.118 ----- -0.957 -0.687 ----- RESID 100 (G): 0.928 ----- ----- 0.844 ----- ----- RESID 101 (I): -0.124 -0.672 ----- -0.043 0.539 ----- RESID 102 (Q): 2.634 -0.080 ----- 0.198 1.583 ----- RESID 103 (Q): 1.308 0.679 ----- 1.109 0.809 ----- RESID 104 (F): 1.932 -0.484 ----- -0.274 0.061 ----- RESID 105 (I): 3.451 0.311 ----- -1.498 0.447 ----- RESID 106 (Y): -4.297 0.848 ----- -0.866 -2.203 ----- RESID 107 (T): 2.848 0.429 ----- -2.637 -0.662 ----- RESID 108 (H): ----- ----- ----- ----- 0.308 ----- RESID 109 (K): 2.794 -0.112 ----- 1.467 0.035 ----- RESID 110 (G): -2.429 ----- ----- -0.281 ----- ----- RESID 111 (N): -1.869 -0.023 ----- -0.850 -1.294 ----- RESID 112 (N): 2.161 0.068 ----- -0.135 -2.643 ----- RESID 113 (A): -2.145 -0.372 ----- 0.554 0.535 ----- RESID 114 (F): -4.380 -0.355 ----- 0.641 0.173 ----- RESID 115 (T): -2.927 -0.200 ----- -1.061 -0.175 ----- RESID 116 (I): -1.374 0.118 ----- -0.980 1.292 ----- RESID 117 (L): -3.433 -0.225 ----- -0.593 -0.161 ----- RESID 118 (K): -0.940 -0.127 ----- -0.536 0.002 ----- RESID 119 (D): 3.001 -0.183 ----- 0.814 -0.991 ----- RESID 120 (L): -0.515 -0.118 ----- -0.068 0.178 ----- RESID 121 (G): 1.314 ----- ----- 0.478 ----- ----- RESID 122 (V): -4.552 0.280 ----- -1.808 0.302 ----- RESID 123 (E): 0.314 -0.332 ----- 0.351 0.252 ----- RESID 124 (S): -2.319 -0.105 ----- 0.323 -0.073 ----- RESID 125 (Y): -1.554 -0.119 ----- -0.176 -0.726 ----- RESID 126 (F): -2.759 -0.388 ----- 0.503 2.929 ----- RESID 127 (T): 4.744 -0.029 ----- 0.597 0.071 ----- RESID 128 (E): -0.859 -0.148 ----- 1.603 -0.943 ----- RESID 129 (I): 6.911 -0.905 ----- 1.125 -2.737 ----- RESID 130 (L): 4.176 0.081 ----- -0.379 -1.656 ----- RESID 131 (T): 3.520 0.312 ----- -0.475 0.119 ----- RESID 132 (S): 1.379 0.413 ----- -1.637 -0.197 ----- RESID 133 (Q): -0.931 0.285 ----- -2.463 0.793 ----- RESID 134 (S): 3.056 0.158 ----- 1.246 -0.180 ----- RESID 135 (G): -3.248 ----- ----- -0.580 ----- ----- RESID 136 (F): -0.323 0.396 ----- -0.696 1.205 ----- RESID 137 (V): 4.781 -0.228 ----- 0.337 -1.063 ----- RESID 138 (R): 1.580 -0.293 ----- 0.999 0.264 ----- RESID 140 (P): ----- -0.379 ----- 0.643 -0.241 ----- RESID 141 (S): 4.459 -0.234 ----- 1.179 -0.127 ----- RESID 142 (P): ----- 0.157 ----- -0.505 0.742 ----- RESID 143 (E): 3.283 -0.076 ----- 1.790 2.030 ----- RESID 144 (A): -0.356 -0.769 ----- 1.544 1.022 ----- RESID 145 (A): -7.419 -0.180 ----- 0.092 -0.454 ----- RESID 146 (T): -1.947 -0.279 ----- -1.202 -0.088 ----- RESID 147 (Y): -2.101 0.133 ----- -1.952 -0.608 ----- RESID 148 (L): 3.018 -0.089 ----- 1.112 0.758 ----- RESID 149 (L): -2.376 -0.317 ----- 0.426 0.251 ----- RESID 150 (D): -2.036 -0.201 ----- 0.053 0.635 ----- RESID 151 (K): 2.935 -0.490 ----- 1.304 -0.348 ----- RESID 152 (Y): -5.851 -0.232 ----- 0.741 -2.661 ----- RESID 153 (Q): 1.834 -0.036 ----- -0.268 0.202 ----- RESID 154 (L): -1.737 -0.231 ----- -0.864 -1.747 ----- RESID 155 (N): 1.249 -0.125 ----- -0.436 0.567 ----- RESID 156 (S): 12.700 -0.552 ----- 3.034 -1.574 ----- RESID 157 (D): -3.602 0.021 ----- -0.265 -0.468 ----- RESID 158 (N): 1.049 0.239 ----- -1.907 1.865 ----- RESID 159 (T): 0.372 0.228 ----- 0.819 -0.229 ----- RESID 160 (Y): -3.995 -0.248 ----- -1.441 -1.502 ----- RESID 161 (Y): 3.324 0.636 ----- 0.594 -2.634 ----- RESID 162 (I): 8.908 0.911 ----- -0.304 -2.431 ----- RESID 163 (G): -3.166 ----- ----- 0.055 ----- ----- RESID 164 (D): -6.854 0.725 ----- -2.050 1.930 ----- RESID 165 (R): 0.292 0.633 ----- -0.895 1.641 ----- RESID 166 (T): 5.829 -0.332 ----- 1.989 -0.934 ----- RESID 167 (L): -0.824 0.014 ----- -0.785 1.126 ----- RESID 168 (D): 0.347 -0.531 ----- -0.410 0.307 ----- RESID 169 (V): 2.513 0.012 ----- -0.208 0.554 ----- RESID 170 (E): -2.046 -0.286 ----- 0.042 -0.382 ----- RESID 171 (F): 2.726 -0.306 ----- 1.381 0.490 ----- RESID 172 (A): -0.213 0.248 ----- -0.372 0.667 ----- RESID 173 (Q): 0.968 -0.280 ----- -0.031 -0.613 ----- RESID 174 (N): 2.201 -0.194 ----- -0.846 -1.405 ----- RESID 175 (S): -0.289 -0.241 ----- -2.125 -0.810 ----- RESID 176 (G): -0.076 ----- ----- 0.311 ----- ----- RESID 177 (I): -4.699 0.035 ----- 0.119 -2.030 ----- RESID 178 (Q): 0.452 -0.613 ----- 0.491 0.415 ----- RESID 179 (S): 0.201 0.476 ----- -3.135 -2.905 ----- RESID 180 (I): 7.665 0.177 ----- 0.437 1.252 ----- RESID 181 (N): 4.239 0.678 ----- 0.281 4.474 ----- RESID 182 (F): 4.072 0.688 ----- -2.587 1.310 ----- RESID 183 (L): 9.819 -0.379 ----- 1.119 -0.991 ----- RESID 184 (E): -5.135 -0.328 ----- -1.865 0.372 ----- RESID 185 (S): 1.188 -0.122 ----- -1.132 -0.675 ----- RESID 186 (T): 0.716 -0.362 ----- -0.189 1.716 ----- RESID 187 (Y): -0.110 -0.138 ----- -1.404 -3.856 ----- RESID 188 (E): 9.818 -0.198 ----- 0.922 -0.519 ----- RESID 189 (G): ----- ----- ----- 0.715 ----- ----- RESID 190 (N): -0.804 0.036 ----- 0.776 1.005 ----- RESID 191 (H): 1.484 -0.498 ----- -1.218 -4.064 ----- RESID 192 (R): 1.906 0.297 ----- -0.397 -1.413 ----- RESID 193 (I): 7.599 -0.385 ----- 1.119 -0.362 ----- RESID 194 (Q): -4.075 0.148 ----- -0.435 0.242 ----- RESID 195 (A): 1.238 -0.094 ----- -0.563 1.164 ----- RESID 196 (L): 1.698 -0.113 ----- 0.648 -0.776 ----- RESID 197 (A): -2.493 0.042 ----- -0.537 0.335 ----- RESID 198 (D): -2.277 -0.187 ----- -0.419 0.436 ----- RESID 199 (I): 0.685 -0.291 ----- 0.944 -0.969 ----- RESID 200 (S): -4.231 0.106 ----- -0.289 -1.006 ----- RESID 201 (R): -0.205 -0.104 ----- -0.552 -0.178 ----- RESID 202 (I): -0.704 -0.141 ----- -0.234 0.018 ----- RESID 203 (F): -0.459 -0.154 ----- -0.962 0.362 ----- RESID 204 (E): 3.847 -0.220 ----- 0.963 -0.167 ----- RESID 205 (T): -1.827 0.347 ----- -2.121 1.677 ----- DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 194 Average Difference: -0.443 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 202 Average Difference: 0.087 +/- 0.313 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: 1.104 ppm Count: 201 Average Difference: 0.016 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 193 Average Difference: 0.209 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.588 -0.774 RESID 2 (Q): HA 4.247 4.247 4.350 -0.103 RESID 2 (Q): CA 55.830 55.830 55.622 0.208 RESID 2 (Q): CB 29.136 29.136 29.562 -0.426 RESID 3 (K): N 122.403 122.403 121.332 1.071 RESID 3 (K): HA 4.184 4.184 4.193 -0.009 RESID 3 (K): CA 56.803 56.803 57.376 -0.573 RESID 3 (K): CB 32.088 32.088 32.039 0.049 RESID 4 (T): N 122.564 122.564 120.392 2.172 RESID 4 (T): HA 5.060 5.060 5.217 -0.157 RESID 4 (T): CA 62.390 62.390 61.442 0.948 RESID 4 (T): CB 70.750 70.750 72.347 -1.597 RESID 5 (A): N 127.062 127.062 125.671 1.391 RESID 5 (A): HA 5.577 5.577 5.460 0.117 RESID 5 (A): CA 50.324 50.324 50.526 -0.202 RESID 5 (A): CB 24.441 24.441 23.015 1.426 RESID 6 (F): N 121.363 121.363 120.003 1.360 RESID 6 (F): HA 5.576 5.576 5.743 -0.167 RESID 6 (F): CA 51.706 51.706 56.496 -4.790 RESID 6 (F): CB 41.224 41.224 44.243 -3.019 RESID 7 (I): N 123.065 123.065 120.135 2.930 RESID 7 (I): HA 4.560 4.560 5.094 -0.534 RESID 7 (I): CA 59.953 59.953 60.515 -0.562 RESID 7 (I): CB 39.488 39.488 41.889 -2.401 RESID 8 (W): N 127.163 127.163 124.420 2.743 RESID 8 (W): HA 4.349 4.349 5.604 -1.255 RESID 8 (W): CA 58.419 58.419 56.401 2.018 RESID 8 (W): CB 30.679 30.679 33.134 -2.455 RESID 9 (D): N 119.770 119.770 117.079 2.691 RESID 9 (D): HA 5.008 5.008 5.001 0.007 RESID 9 (D): CA 52.650 52.650 52.330 0.320 RESID 9 (D): CB 42.458 42.458 44.080 -1.622 RESID 10 (L): CB 44.069 44.069 42.573 1.496 RESID 11 (D): HA 4.170 4.170 4.528 -0.358 RESID 11 (D): CA 57.210 57.210 56.943 0.267 RESID 11 (D): CB 40.580 40.580 41.916 -1.336 RESID 12 (G): N 113.460 113.460 104.563 8.897 RESID 12 (G): CA 45.817 45.817 44.952 0.865 RESID 13 (T): N 114.900 114.900 115.722 -0.822 RESID 13 (T): HA 4.280 4.280 4.333 -0.053 RESID 13 (T): CA 64.702 64.702 64.644 0.058 RESID 13 (T): CB 68.325 68.325 69.066 -0.741 RESID 14 (L): N 115.127 115.127 119.771 -4.644 RESID 14 (L): HA 4.319 4.319 4.282 0.037 RESID 14 (L): CA 55.551 55.551 55.275 0.276 RESID 14 (L): CB 45.022 45.022 42.112 2.910 RESID 15 (L): N 114.497 114.497 117.004 -2.507 RESID 15 (L): HA 4.555 4.555 5.066 -0.511 RESID 15 (L): CA 52.747 52.747 53.427 -0.680 RESID 15 (L): CB 43.387 43.387 45.247 -1.860 RESID 16 (D): N 124.003 124.003 123.179 0.824 RESID 16 (D): HA 4.981 4.981 4.605 0.376 RESID 16 (D): CA 52.322 52.322 53.801 -1.479 RESID 16 (D): CB 39.475 39.475 41.720 -2.245 RESID 17 (S): N 114.347 114.347 111.867 2.480 RESID 17 (S): HA 4.745 4.745 4.278 0.467 RESID 17 (S): CA 57.390 57.390 59.743 -2.353 RESID 17 (S): CB 63.756 63.756 61.588 2.168 RESID 18 (Y): N 122.052 122.052 119.888 2.164 RESID 18 (Y): HA 4.213 4.213 4.109 0.104 RESID 18 (Y): CA 63.037 63.037 60.222 2.814 RESID 18 (Y): CB 36.913 36.913 37.585 -0.672 RESID 19 (E): N 118.110 118.110 118.183 -0.073 RESID 19 (E): HA 4.022 4.022 4.017 0.005 RESID 19 (E): CA 59.617 59.617 58.977 0.640 RESID 19 (E): CB 28.225 28.225 28.827 -0.602 RESID 20 (A): N 123.891 123.891 122.765 1.126 RESID 20 (A): HA 3.855 3.855 4.127 -0.272 RESID 20 (A): CA 55.197 55.197 54.687 0.510 RESID 20 (A): CB 18.324 18.324 18.645 -0.321 RESID 21 (I): N 119.273 119.273 119.607 -0.334 RESID 21 (I): HA 3.585 3.585 3.640 -0.055 RESID 21 (I): CA 64.297 64.297 65.298 -1.001 RESID 21 (I): CB 38.337 38.337 37.806 0.531 RESID 22 (L): N 121.307 121.307 119.573 1.734 RESID 22 (L): HA 3.875 3.875 3.984 -0.109 RESID 22 (L): CA 58.470 58.470 57.863 0.607 RESID 22 (L): CB 39.871 39.871 41.313 -1.442 RESID 23 (S): N 116.237 116.237 114.748 1.489 RESID 23 (S): HA 4.085 4.085 4.444 -0.359 RESID 23 (S): CA 62.551 62.551 61.035 1.516 RESID 23 (S): CB 62.334 62.334 63.235 -0.901 RESID 24 (G): N 109.813 109.813 110.714 -0.901 RESID 24 (G): CA 46.744 46.744 46.877 -0.133 RESID 25 (I): N 125.721 125.721 123.099 2.622 RESID 25 (I): HA 3.208 3.208 3.793 -0.585 RESID 25 (I): CA 65.163 65.163 64.639 0.523 RESID 25 (I): CB 36.781 36.781 37.665 -0.884 RESID 26 (E): N 122.409 122.409 120.029 2.380 RESID 26 (E): HA 2.424 2.424 2.891 -0.467 RESID 26 (E): CA 59.967 59.967 59.460 0.507 RESID 26 (E): CB 28.857 28.857 28.710 0.147 RESID 27 (E): N 118.448 118.448 118.305 0.143 RESID 27 (E): HA 3.916 3.916 4.129 -0.213 RESID 27 (E): CA 59.390 59.390 59.143 0.247 RESID 27 (E): CB 29.837 29.837 29.454 0.383 RESID 28 (T): N 117.810 117.810 117.585 0.225 RESID 28 (T): HA 3.778 3.778 4.219 -0.441 RESID 28 (T): CA 67.418 67.418 67.336 0.082 RESID 28 (T): CB 68.057 68.057 68.864 -0.807 RESID 29 (F): N 121.353 121.353 120.136 1.217 RESID 29 (F): HA 4.223 4.223 4.347 -0.124 RESID 29 (F): CA 59.329 59.329 60.118 -0.789 RESID 29 (F): CB 34.988 34.988 38.261 -3.273 RESID 30 (A): N 121.612 121.612 121.810 -0.198 RESID 30 (A): HA 4.190 4.190 4.119 0.071 RESID 30 (A): CA 55.066 55.066 54.886 0.180 RESID 30 (A): CB 17.523 17.523 18.235 -0.712 RESID 31 (Q): N 117.110 117.110 118.268 -1.158 RESID 31 (Q): HA 3.850 3.850 4.044 -0.194 RESID 31 (Q): CA 58.169 58.169 57.944 0.225 RESID 31 (Q): CB 27.732 27.732 28.885 -1.153 RESID 32 (F): N 114.473 114.473 116.588 -2.115 RESID 32 (F): HA 4.551 4.551 4.713 -0.162 RESID 32 (F): CA 57.540 57.540 57.190 0.350 RESID 32 (F): CB 40.387 40.387 39.403 0.984 RESID 33 (S): N 113.652 113.652 116.023 -2.371 RESID 33 (S): HA 3.925 3.925 4.116 -0.191 RESID 33 (S): CA 58.846 58.846 59.561 -0.715 RESID 33 (S): CB 61.052 61.052 61.757 -0.705 RESID 34 (I): N 122.257 122.257 121.516 0.741 RESID 34 (I): HA 3.970 3.970 4.447 -0.477 RESID 34 (I): CA 58.227 58.227 58.595 -0.368 RESID 34 (I): CB 39.020 39.020 38.715 0.305 RESID 35 (P): HA 4.158 4.158 4.409 -0.251 RESID 35 (P): CA 63.986 63.986 63.029 0.958 RESID 35 (P): CB 31.901 31.901 31.572 0.329 RESID 36 (Y): N 125.280 125.280 125.215 0.065 RESID 36 (Y): HA 4.652 4.652 4.530 0.122 RESID 36 (Y): CA 57.238 57.238 59.232 -1.994 RESID 36 (Y): CB 41.453 41.453 39.749 1.704 RESID 37 (D): N 130.120 130.120 127.597 2.523 RESID 37 (D): HA 4.441 4.441 4.716 -0.275 RESID 37 (D): CA 51.992 51.992 53.583 -1.591 RESID 37 (D): CB 42.016 42.016 42.662 -0.646 RESID 38 (K): N 125.978 125.978 125.001 0.977 RESID 38 (K): HA 3.144 3.144 3.781 -0.637 RESID 38 (K): CA 60.355 60.355 58.116 2.239 RESID 38 (K): CB 33.554 33.554 32.351 1.203 RESID 39 (E): N 114.411 114.411 117.472 -3.061 RESID 39 (E): HA 3.944 3.944 4.163 -0.219 RESID 39 (E): CA 58.622 58.622 58.615 0.007 RESID 39 (E): CB 28.674 28.674 28.918 -0.243 RESID 40 (K): N 120.252 120.252 119.656 0.596 RESID 40 (K): HA 4.037 4.037 4.013 0.024 RESID 40 (K): CA 58.647 58.647 59.241 -0.594 RESID 40 (K): CB 32.272 32.272 32.041 0.231 RESID 41 (V): N 122.149 122.149 119.035 3.114 RESID 41 (V): HA 3.477 3.477 3.636 -0.159 RESID 41 (V): CA 67.209 67.209 67.057 0.152 RESID 41 (V): CB 30.955 30.955 31.093 -0.139 RESID 42 (R): N 120.182 120.182 119.581 0.601 RESID 42 (R): HA 3.528 3.528 4.032 -0.504 RESID 42 (R): CA 60.002 60.002 59.111 0.891 RESID 42 (R): CB 29.920 29.920 29.831 0.089 RESID 43 (E): N 115.453 115.453 118.984 -3.531 RESID 43 (E): HA 3.850 3.850 4.057 -0.207 RESID 43 (E): CA 59.047 59.047 59.401 -0.354 RESID 43 (E): CB 29.688 29.688 29.313 0.375 RESID 44 (F): N 119.694 119.694 120.367 -0.673 RESID 44 (F): HA 4.131 4.131 4.498 -0.367 RESID 44 (F): CA 62.113 62.113 61.533 0.580 RESID 44 (F): CB 39.815 39.815 40.203 -0.388 RESID 45 (I): N 113.389 113.389 115.041 -1.652 RESID 45 (I): HA 3.892 3.892 4.298 -0.406 RESID 45 (I): CA 64.764 64.764 63.871 0.893 RESID 45 (I): CB 37.783 37.783 37.593 0.190 RESID 46 (F): N 119.349 119.349 118.550 0.799 RESID 46 (F): HA 4.249 4.249 4.620 -0.371 RESID 46 (F): CA 59.203 59.203 58.761 0.442 RESID 46 (F): CB 38.529 38.529 39.809 -1.280 RESID 47 (K): N 119.458 119.458 117.979 1.479 RESID 47 (K): HA 3.793 3.793 4.181 -0.388 RESID 47 (K): CA 58.171 58.171 56.490 1.681 RESID 47 (K): CB 33.615 33.615 35.808 -2.193 RESID 48 (Y): N 119.211 119.211 115.234 3.977 RESID 48 (Y): HA 4.640 4.640 4.576 0.064 RESID 48 (Y): CA 56.263 56.263 56.431 -0.168 RESID 48 (Y): CB 36.947 36.947 39.895 -2.948 RESID 49 (S): N 110.613 110.613 116.423 -5.810 RESID 49 (S): HA 4.790 4.790 4.805 -0.015 RESID 49 (S): CA 57.955 57.955 57.242 0.713 RESID 49 (S): CB 65.271 65.271 65.362 -0.091 RESID 50 (V): HA 3.689 3.689 3.739 -0.050 RESID 50 (V): CA 66.710 66.710 66.376 0.334 RESID 50 (V): CB 31.236 31.236 30.843 0.393 RESID 51 (Q): N 120.020 120.020 119.691 0.329 RESID 51 (Q): HA 3.907 3.907 3.905 0.002 RESID 51 (Q): CA 59.509 59.509 59.344 0.165 RESID 51 (Q): CB 27.360 27.360 27.891 -0.531 RESID 52 (D): N 116.384 116.384 120.662 -4.278 RESID 52 (D): HA 4.307 4.307 4.416 -0.109 RESID 52 (D): CA 57.493 57.493 57.472 0.021 RESID 52 (D): CB 40.877 40.877 41.064 -0.187 RESID 53 (L): N 121.833 121.833 121.418 0.415 RESID 53 (L): HA 3.636 3.636 3.205 0.431 RESID 53 (L): CA 57.677 57.677 57.957 -0.280 RESID 53 (L): CB 40.864 40.864 41.439 -0.575 RESID 54 (L): N 117.282 117.282 119.199 -1.917 RESID 54 (L): HA 3.877 3.877 3.837 0.040 RESID 54 (L): CA 57.851 57.851 58.578 -0.727 RESID 54 (L): CB 40.004 40.004 41.232 -1.228 RESID 55 (V): N 118.307 118.307 119.486 -1.179 RESID 55 (V): HA 3.436 3.436 3.494 -0.058 RESID 55 (V): CA 66.618 66.618 66.330 0.288 RESID 55 (V): CB 31.999 31.999 30.707 1.292 RESID 56 (R): N 119.881 119.881 119.530 0.351 RESID 56 (R): HA 3.982 3.982 3.873 0.109 RESID 56 (R): CA 58.609 58.609 59.739 -1.130 RESID 56 (R): CB 29.933 29.933 29.846 0.087 RESID 57 (V): N 115.815 115.815 119.584 -3.769 RESID 57 (V): HA 3.730 3.730 3.383 0.347 RESID 57 (V): CA 64.976 64.976 65.797 -0.821 RESID 57 (V): CB 31.216 31.216 31.106 0.110 RESID 58 (A): N 122.132 122.132 120.848 1.284 RESID 58 (A): HA 3.640 3.640 3.747 -0.107 RESID 58 (A): CA 55.345 55.345 55.109 0.236 RESID 58 (A): CB 17.556 17.556 18.051 -0.495 RESID 59 (E): N 117.496 117.496 116.804 0.692 RESID 59 (E): HA 4.004 4.004 4.109 -0.105 RESID 59 (E): CA 58.871 58.871 58.243 0.628 RESID 59 (E): CB 29.244 29.244 29.852 -0.609 RESID 60 (D): N 118.807 118.807 118.145 0.662 RESID 60 (D): HA 4.298 4.298 4.460 -0.162 RESID 60 (D): CA 56.881 56.881 55.572 1.309 RESID 60 (D): CB 41.121 41.121 41.602 -0.481 RESID 61 (R): N 114.261 114.261 118.256 -3.995 RESID 61 (R): HA 4.312 4.312 4.570 -0.258 RESID 61 (R): CA 54.130 54.130 54.458 -0.328 RESID 61 (R): CB 29.993 29.993 32.031 -2.038 RESID 62 (N): N 117.542 117.542 117.365 0.177 RESID 62 (N): HA 4.329 4.329 4.795 -0.466 RESID 62 (N): CA 54.228 54.228 52.927 1.301 RESID 62 (N): CB 36.795 36.795 38.275 -1.480 RESID 63 (L): N 117.915 117.915 121.644 -3.729 RESID 63 (L): HA 4.536 4.536 4.670 -0.134 RESID 63 (L): CA 52.588 52.588 53.500 -0.912 RESID 63 (L): CB 45.196 45.196 43.543 1.653 RESID 64 (D): N 120.276 120.276 119.763 0.513 RESID 64 (D): HA 4.585 4.585 4.778 -0.193 RESID 64 (D): CA 52.711 52.711 53.159 -0.448 RESID 64 (D): CB 41.699 41.699 41.590 0.109 RESID 65 (V): N 128.221 128.221 124.558 3.663 RESID 65 (V): HA 3.408 3.408 3.565 -0.157 RESID 65 (V): CA 65.238 65.238 64.811 0.427 RESID 65 (V): CB 31.564 31.564 32.134 -0.570 RESID 66 (E): N 120.317 120.317 118.575 1.742 RESID 66 (E): HA 4.119 4.119 4.051 0.069 RESID 66 (E): CA 58.740 58.740 59.993 -1.253 RESID 66 (E): CB 28.611 28.611 29.017 -0.406 RESID 67 (V): N 120.128 120.128 119.698 0.430 RESID 67 (V): HA 3.704 3.704 3.776 -0.072 RESID 67 (V): CA 65.671 65.671 66.312 -0.641 RESID 67 (V): CB 31.416 31.416 31.659 -0.243 RESID 68 (L): N 118.223 118.223 119.912 -1.689 RESID 68 (L): HA 3.720 3.720 3.936 -0.216 RESID 68 (L): CA 58.337 58.337 58.614 -0.277 RESID 68 (L): CB 41.701 41.701 40.538 1.163 RESID 69 (N): N 115.822 115.822 117.182 -1.360 RESID 69 (N): HA 4.258 4.258 4.452 -0.194 RESID 69 (N): CA 55.971 55.971 56.618 -0.647 RESID 69 (N): CB 38.425 38.425 38.293 0.132 RESID 70 (Q): N 121.411 121.411 120.087 1.324 RESID 70 (Q): HA 4.012 4.012 4.153 -0.141 RESID 70 (Q): CA 58.849 58.849 58.709 0.140 RESID 70 (Q): CB 28.149 28.149 29.096 -0.947 RESID 71 (V): N 120.434 120.434 119.914 0.520 RESID 71 (V): HA 3.613 3.613 3.945 -0.332 RESID 71 (V): CA 66.367 66.367 66.296 0.071 RESID 71 (V): CB 31.585 31.585 31.217 0.368 RESID 72 (R): N 122.174 122.174 120.705 1.469 RESID 72 (R): HA 3.834 3.834 4.057 -0.223 RESID 72 (R): CA 59.718 59.718 59.361 0.356 RESID 72 (R): CB 30.068 30.068 30.182 -0.114 RESID 73 (A): N 120.614 120.614 118.248 2.366 RESID 73 (A): HA 3.953 3.953 4.556 -0.603 RESID 73 (A): CA 54.381 54.381 52.589 1.792 RESID 73 (A): CB 18.135 18.135 19.813 -1.678 RESID 74 (Q): N 114.424 114.424 119.772 -5.348 RESID 74 (Q): HA 4.275 4.275 4.373 -0.098 RESID 74 (Q): CA 54.842 54.842 55.047 -0.205 RESID 74 (Q): CB 28.863 28.863 26.899 1.964 RESID 75 (S): N 113.737 113.737 114.932 -1.195 RESID 75 (S): HA 4.222 4.222 4.712 -0.490 RESID 75 (S): CA 58.931 58.931 56.340 2.591 RESID 75 (S): CB 63.641 63.641 66.197 -2.556 RESID 76 (L): N 132.236 132.236 121.730 10.506 RESID 76 (L): HA 4.049 4.049 4.549 -0.500 RESID 76 (L): CA 56.992 56.992 55.518 1.474 RESID 76 (L): CB 41.652 41.652 42.745 -1.093 RESID 77 (A): N 122.734 122.734 121.856 0.878 RESID 77 (A): HA 3.905 3.905 4.018 -0.113 RESID 77 (A): CA 54.677 54.677 55.350 -0.673 RESID 77 (A): CB 18.300 18.300 18.442 -0.142 RESID 78 (E): N 116.091 116.091 115.637 0.454 RESID 78 (E): HA 3.849 3.849 4.304 -0.455 RESID 78 (E): CA 58.714 58.714 58.011 0.703 RESID 78 (E): CB 29.120 29.120 28.889 0.231 RESID 79 (K): N 119.239 119.239 116.630 2.609 RESID 79 (K): HA 3.940 3.940 4.448 -0.508 RESID 79 (K): CA 58.657 58.657 56.630 2.027 RESID 79 (K): CB 32.541 32.541 33.746 -1.205 RESID 80 (N): N 114.534 114.534 119.654 -5.120 RESID 80 (N): HA 4.577 4.577 4.630 -0.053 RESID 80 (N): CA 52.937 52.937 54.105 -1.168 RESID 80 (N): CB 38.585 38.585 37.996 0.589 RESID 81 (A): N 123.795 123.795 121.859 1.936 RESID 81 (A): HA 4.126 4.126 4.612 -0.486 RESID 81 (A): CA 52.384 52.384 51.528 0.856 RESID 81 (A): CB 19.065 19.065 21.098 -2.033 RESID 82 (Q): N 120.773 120.773 119.812 0.961 RESID 82 (Q): HA 4.246 4.246 4.413 -0.167 RESID 82 (Q): CA 55.792 55.792 55.342 0.450 RESID 82 (Q): CB 28.931 28.931 29.712 -0.781 RESID 83 (V): N 124.751 124.751 119.176 5.575 RESID 83 (V): HA 4.179 4.179 4.456 -0.277 RESID 83 (V): CA 61.998 61.998 61.035 0.963 RESID 83 (V): CB 33.163 33.163 34.363 -1.200 RESID 84 (V): N 117.432 117.432 117.197 0.235 RESID 84 (V): HA 4.637 4.637 4.505 0.132 RESID 84 (V): CA 58.712 58.712 58.627 0.086 RESID 84 (V): CB 35.158 35.158 35.193 -0.035 RESID 85 (L): N 119.969 119.969 123.065 -3.096 RESID 85 (L): HA 4.584 4.584 4.380 0.204 RESID 85 (L): CA 54.538 54.538 55.646 -1.108 RESID 85 (L): CB 42.554 42.554 41.851 0.703 RESID 86 (M): N 120.935 120.935 126.057 -5.122 RESID 86 (M): HA 4.493 4.493 4.898 -0.405 RESID 86 (M): CA 53.201 53.201 52.171 1.030 RESID 86 (M): CB 31.619 31.619 33.837 -2.218 RESID 87 (P): HA 4.343 4.343 4.322 0.021 RESID 87 (P): CA 64.058 64.058 64.534 -0.476 RESID 87 (P): CB 31.414 31.414 31.592 -0.178 RESID 88 (G): N 113.384 113.384 113.163 0.221 RESID 88 (G): CA 45.567 45.567 44.943 0.624 RESID 89 (A): N 123.112 123.112 125.221 -2.109 RESID 89 (A): HA 3.863 3.863 4.023 -0.160 RESID 89 (A): CA 55.435 55.435 54.155 1.280 RESID 89 (A): CB 20.206 20.206 18.696 1.510 RESID 90 (R): N 116.517 116.517 118.657 -2.140 RESID 90 (R): HA 3.524 3.524 3.785 -0.261 RESID 90 (R): CA 60.278 60.278 59.195 1.083 RESID 90 (R): CB 29.361 29.361 29.927 -0.566 RESID 91 (E): N 117.674 117.674 119.772 -2.098 RESID 91 (E): HA 3.904 3.904 4.136 -0.232 RESID 91 (E): CA 60.710 60.710 59.570 1.140 RESID 91 (E): CB 28.357 28.357 29.569 -1.212 RESID 92 (V): N 121.435 121.435 120.522 0.913 RESID 92 (V): HA 4.231 4.231 3.988 0.243 RESID 92 (V): CA 65.955 65.955 66.351 -0.396 RESID 92 (V): CB 31.110 31.110 32.042 -0.932 RESID 93 (L): N 122.574 122.574 120.359 2.215 RESID 93 (L): HA 3.958 3.958 3.728 0.230 RESID 93 (L): CA 58.084 58.084 58.138 -0.054 RESID 93 (L): CB 40.955 40.955 40.345 0.610 RESID 94 (A): N 118.710 118.710 121.828 -3.118 RESID 94 (A): HA 3.922 3.922 4.254 -0.332 RESID 94 (A): CA 54.930 54.930 55.070 -0.140 RESID 94 (A): CB 18.285 18.285 18.228 0.057 RESID 95 (W): N 121.304 121.304 121.248 0.056 RESID 95 (W): HA 4.073 4.073 4.126 -0.053 RESID 95 (W): CA 61.147 61.147 61.306 -0.159 RESID 95 (W): CB 27.769 27.769 29.309 -1.540 RESID 96 (A): N 125.853 125.853 122.332 3.521 RESID 96 (A): HA 2.621 2.621 3.125 -0.504 RESID 96 (A): CA 54.953 54.953 54.009 0.944 RESID 96 (A): CB 17.740 17.740 17.620 0.119 RESID 97 (D): N 118.094 118.094 119.054 -0.960 RESID 97 (D): HA 4.162 4.162 4.240 -0.078 RESID 97 (D): CA 57.550 57.550 56.718 0.833 RESID 97 (D): CB 43.189 43.189 40.819 2.370 RESID 98 (E): N 120.130 120.130 118.201 1.929 RESID 98 (E): HA 3.828 3.828 4.008 -0.180 RESID 98 (E): CA 58.620 58.620 58.439 0.181 RESID 98 (E): CB 29.005 29.005 29.674 -0.669 RESID 99 (S): N 112.957 112.957 111.540 1.417 RESID 99 (S): HA 4.021 4.021 4.136 -0.115 RESID 99 (S): CA 58.908 58.908 59.035 -0.127 RESID 99 (S): CB 62.867 62.867 63.507 -0.640 RESID 100 (G): N 108.185 108.185 109.870 -1.685 RESID 100 (G): CA 45.374 45.374 44.977 0.397 RESID 101 (I): N 123.259 123.259 122.034 1.225 RESID 101 (I): HA 3.415 3.415 3.792 -0.377 RESID 101 (I): CA 61.293 61.293 61.925 -0.632 RESID 101 (I): CB 37.746 37.746 36.564 1.182 RESID 102 (Q): N 128.828 128.828 127.337 1.491 RESID 102 (Q): HA 3.988 3.988 4.001 -0.013 RESID 102 (Q): CA 56.172 56.172 56.204 -0.032 RESID 102 (Q): CB 30.265 30.265 28.582 1.683 RESID 103 (Q): N 121.585 121.585 123.273 -1.688 RESID 103 (Q): HA 5.871 5.871 4.992 0.879 RESID 103 (Q): CA 55.881 55.881 55.873 0.008 RESID 103 (Q): CB 33.253 33.253 30.206 3.047 RESID 104 (F): N 120.327 120.327 119.684 0.643 RESID 104 (F): HA 5.377 5.377 5.980 -0.603 RESID 104 (F): CA 55.957 55.957 56.182 -0.225 RESID 104 (F): CB 44.324 44.324 44.148 0.176 RESID 105 (I): N 120.427 120.427 116.824 3.603 RESID 105 (I): HA 5.277 5.277 5.044 0.233 RESID 105 (I): CA 59.076 59.076 60.417 -1.341 RESID 105 (I): CB 43.036 43.036 42.776 0.259 RESID 106 (Y): N 123.027 123.027 127.140 -4.113 RESID 106 (Y): HA 5.706 5.706 5.284 0.422 RESID 106 (Y): CA 56.801 56.801 56.308 0.493 RESID 106 (Y): CB 38.800 38.800 41.063 -2.263 RESID 107 (T): N 124.164 124.164 119.631 4.533 RESID 107 (T): HA 4.737 4.737 4.274 0.463 RESID 107 (T): CA 57.450 57.450 59.755 -2.305 RESID 107 (T): CB 70.580 70.580 70.584 -0.004 RESID 108 (H): CB 29.242 29.242 30.405 -1.163 RESID 109 (K): N 125.156 125.156 118.664 6.492 RESID 109 (K): HA 4.124 4.124 3.937 0.187 RESID 109 (K): CA 57.887 57.887 57.802 0.085 RESID 109 (K): CB 33.884 33.884 31.014 2.870 RESID 110 (G): N 107.585 107.585 106.680 0.905 RESID 110 (G): CA 44.252 44.252 44.230 0.022 RESID 111 (N): N 116.521 116.521 119.314 -2.793 RESID 111 (N): HA 4.577 4.577 4.424 0.153 RESID 111 (N): CA 55.173 55.173 55.733 -0.561 RESID 111 (N): CB 37.272 37.272 38.381 -1.109 RESID 112 (N): N 119.869 119.869 117.606 2.263 RESID 112 (N): HA 4.578 4.578 4.438 0.140 RESID 112 (N): CA 55.348 55.348 55.539 -0.191 RESID 112 (N): CB 35.821 35.821 38.447 -2.626 RESID 113 (A): N 120.951 120.951 122.845 -1.894 RESID 113 (A): HA 3.547 3.547 3.930 -0.383 RESID 113 (A): CA 55.663 55.663 54.987 0.676 RESID 113 (A): CB 18.456 18.456 17.988 0.468 RESID 114 (F): N 112.128 112.128 116.171 -4.043 RESID 114 (F): HA 3.822 3.822 4.217 -0.395 RESID 114 (F): CA 62.380 62.380 61.383 0.997 RESID 114 (F): CB 38.583 38.583 38.315 0.268 RESID 115 (T): N 114.082 114.082 117.302 -3.220 RESID 115 (T): HA 3.789 3.789 3.977 -0.188 RESID 115 (T): CA 65.689 65.689 66.713 -1.024 RESID 115 (T): CB 68.577 68.577 68.680 -0.103 RESID 116 (I): N 121.065 121.065 122.798 -1.733 RESID 116 (I): HA 3.758 3.758 3.632 0.126 RESID 116 (I): CA 64.654 64.654 65.873 -1.219 RESID 116 (I): CB 38.977 38.977 37.704 1.273 RESID 117 (L): N 116.126 116.126 119.191 -3.065 RESID 117 (L): HA 3.735 3.735 4.066 -0.331 RESID 117 (L): CA 57.642 57.642 57.613 0.029 RESID 117 (L): CB 41.196 41.196 40.431 0.765 RESID 118 (K): N 119.753 119.753 120.102 -0.349 RESID 118 (K): HA 4.260 4.260 4.303 -0.043 RESID 118 (K): CA 59.008 59.008 59.519 -0.511 RESID 118 (K): CB 32.072 32.072 32.267 -0.195 RESID 119 (D): N 123.294 123.294 119.921 3.373 RESID 119 (D): HA 4.318 4.318 4.472 -0.154 RESID 119 (D): CA 57.456 57.456 56.702 0.754 RESID 119 (D): CB 39.937 39.937 40.989 -1.052 RESID 120 (L): N 116.265 116.265 117.092 -0.827 RESID 120 (L): HA 4.339 4.339 4.539 -0.200 RESID 120 (L): CA 54.787 54.787 54.808 -0.021 RESID 120 (L): CB 42.807 42.807 42.505 0.302 RESID 121 (G): N 107.679 107.679 105.387 2.292 RESID 121 (G): CA 46.536 46.536 46.083 0.453 RESID 122 (V): N 106.458 106.458 111.663 -5.205 RESID 122 (V): HA 4.736 4.736 4.677 0.059 RESID 122 (V): CA 59.678 59.678 61.036 -1.358 RESID 122 (V): CB 33.131 33.131 33.120 0.011 RESID 123 (E): N 123.570 123.570 122.999 0.571 RESID 123 (E): HA 3.903 3.903 4.438 -0.535 RESID 123 (E): CA 59.787 59.787 59.642 0.145 RESID 123 (E): CB 28.359 28.359 28.364 -0.005 RESID 124 (S): N 111.925 111.925 115.237 -3.312 RESID 124 (S): HA 4.054 4.054 4.218 -0.164 RESID 124 (S): CA 59.945 59.945 60.670 -0.726 RESID 124 (S): CB 62.342 62.342 62.582 -0.240 RESID 125 (Y): N 116.799 116.799 118.615 -1.816 RESID 125 (Y): HA 3.901 3.901 4.017 -0.116 RESID 125 (Y): CA 59.927 59.927 60.002 -0.075 RESID 125 (Y): CB 37.344 37.344 37.985 -0.641 RESID 126 (F): N 114.900 114.900 117.817 -2.917 RESID 126 (F): HA 4.437 4.437 4.949 -0.512 RESID 126 (F): CA 56.868 56.868 56.887 -0.019 RESID 126 (F): CB 40.104 40.104 38.693 1.411 RESID 127 (T): N 123.007 123.007 119.630 3.377 RESID 127 (T): HA 3.890 3.890 4.022 -0.132 RESID 127 (T): CA 66.202 66.202 65.772 0.430 RESID 127 (T): CB 69.043 69.043 69.226 -0.183 RESID 128 (E): N 116.250 116.250 117.349 -1.099 RESID 128 (E): HA 4.632 4.632 4.831 -0.199 RESID 128 (E): CA 57.061 57.061 56.243 0.818 RESID 128 (E): CB 32.666 32.666 33.977 -1.311 RESID 129 (I): N 127.170 127.170 120.706 6.464 RESID 129 (I): HA 4.182 4.182 5.074 -0.892 RESID 129 (I): CA 61.410 61.410 60.319 1.091 RESID 129 (I): CB 39.038 39.038 41.514 -2.476 RESID 130 (L): N 128.197 128.197 124.961 3.236 RESID 130 (L): HA 5.085 5.085 4.816 0.269 RESID 130 (L): CA 53.385 53.385 54.165 -0.780 RESID 130 (L): CB 44.029 44.029 45.143 -1.114 RESID 131 (T): N 113.134 113.134 110.424 2.710 RESID 131 (T): HA 5.450 5.450 4.902 0.548 RESID 131 (T): CA 59.538 59.538 60.198 -0.660 RESID 131 (T): CB 71.719 71.719 71.411 0.308 RESID 132 (S): N 117.025 117.025 116.449 0.576 RESID 132 (S): HA 4.563 4.563 3.536 1.027 RESID 132 (S): CA 60.584 60.584 62.385 -1.801 RESID 132 (S): CB 62.613 62.613 62.918 -0.305 RESID 133 (Q): N 119.901 119.901 117.696 2.205 RESID 133 (Q): HA 4.420 4.420 4.106 0.314 RESID 133 (Q): CA 55.509 55.509 57.462 -1.953 RESID 133 (Q): CB 29.113 29.113 28.187 0.926 RESID 134 (S): N 115.961 115.961 115.206 0.755 RESID 134 (S): HA 4.290 4.290 3.989 0.301 RESID 134 (S): CA 60.999 60.999 60.202 0.797 RESID 134 (S): CB 63.306 63.306 63.582 -0.276 RESID 135 (G): N 106.469 106.469 109.730 -3.261 RESID 135 (G): CA 45.304 45.304 44.900 0.404 RESID 136 (F): N 119.126 119.126 119.743 -0.617 RESID 136 (F): HA 4.720 4.720 4.305 0.415 RESID 136 (F): CA 56.865 56.865 57.374 -0.509 RESID 136 (F): CB 40.494 40.494 39.263 1.231 RESID 137 (V): N 123.508 123.508 120.314 3.194 RESID 137 (V): HA 3.781 3.781 3.930 -0.149 RESID 137 (V): CA 63.511 63.511 63.531 -0.020 RESID 137 (V): CB 31.403 31.403 31.842 -0.439 RESID 138 (R): N 125.266 125.266 124.431 0.835 RESID 138 (R): HA 4.088 4.088 4.318 -0.230 RESID 138 (R): CA 56.883 56.883 55.645 1.238 RESID 138 (R): CB 31.299 31.299 30.368 0.931 RESID 140 (P): HA 4.171 4.171 4.689 -0.518 RESID 140 (P): CA 63.902 63.902 62.763 1.139 RESID 140 (P): CB 32.508 32.508 32.971 -0.463 RESID 141 (S): N 122.628 122.628 120.041 2.587 RESID 141 (S): HA 4.647 4.647 4.853 -0.206 RESID 141 (S): CA 57.046 57.046 55.490 1.556 RESID 141 (S): CB 63.590 63.590 63.047 0.543 RESID 142 (P): HA 4.530 4.530 4.362 0.168 RESID 142 (P): CA 63.582 63.582 64.679 -1.097 RESID 142 (P): CB 33.353 33.353 32.333 1.020 RESID 143 (E): N 122.858 122.858 118.866 3.992 RESID 143 (E): HA 3.756 3.756 3.846 -0.090 RESID 143 (E): CA 61.767 61.767 59.699 2.068 RESID 143 (E): CB 30.363 30.363 28.688 1.675 RESID 144 (A): N 119.464 119.464 119.672 -0.208 RESID 144 (A): HA 2.565 2.565 3.192 -0.627 RESID 144 (A): CA 54.814 54.814 53.371 1.443 RESID 144 (A): CB 18.091 18.091 17.243 0.848 RESID 145 (A): N 115.442 115.442 122.389 -6.947 RESID 145 (A): HA 3.714 3.714 3.910 -0.196 RESID 145 (A): CA 55.010 55.010 54.649 0.361 RESID 145 (A): CB 17.786 17.786 18.466 -0.680 RESID 146 (T): N 114.397 114.397 116.684 -2.287 RESID 146 (T): HA 3.557 3.557 3.868 -0.311 RESID 146 (T): CA 66.495 66.495 67.319 -0.824 RESID 146 (T): CB 68.300 68.300 68.541 -0.241 RESID 147 (Y): N 119.928 119.928 122.334 -2.406 RESID 147 (Y): HA 4.234 4.234 4.035 0.199 RESID 147 (Y): CA 60.170 60.170 61.875 -1.705 RESID 147 (Y): CB 37.540 37.540 37.985 -0.445 RESID 148 (L): N 120.501 120.501 117.924 2.577 RESID 148 (L): HA 3.527 3.527 3.569 -0.042 RESID 148 (L): CA 57.700 57.700 56.920 0.780 RESID 148 (L): CB 42.129 42.129 41.405 0.724 RESID 149 (L): N 117.961 117.961 119.765 -1.804 RESID 149 (L): HA 3.523 3.523 3.829 -0.306 RESID 149 (L): CA 58.605 58.605 58.140 0.465 RESID 149 (L): CB 41.636 41.636 41.363 0.273 RESID 150 (D): N 115.806 115.806 116.398 -0.592 RESID 150 (D): HA 4.273 4.273 4.400 -0.127 RESID 150 (D): CA 56.308 56.308 56.349 -0.041 RESID 150 (D): CB 41.280 41.280 40.832 0.448 RESID 151 (K): N 120.627 120.627 118.033 2.594 RESID 151 (K): HA 3.548 3.548 3.993 -0.445 RESID 151 (K): CA 59.473 59.473 58.301 1.172 RESID 151 (K): CB 32.847 32.847 32.464 0.383 RESID 152 (Y): N 111.882 111.882 118.382 -6.500 RESID 152 (Y): HA 4.338 4.338 4.620 -0.282 RESID 152 (Y): CA 58.205 58.205 56.824 1.381 RESID 152 (Y): CB 37.017 37.017 39.400 -2.383 RESID 153 (Q): N 117.831 117.831 116.547 1.284 RESID 153 (Q): HA 3.935 3.935 3.937 -0.002 RESID 153 (Q): CA 56.255 56.255 56.969 -0.715 RESID 153 (Q): CB 25.780 25.780 25.580 0.200 RESID 154 (L): N 117.373 117.373 118.622 -1.249 RESID 154 (L): HA 4.148 4.148 4.507 -0.359 RESID 154 (L): CA 53.615 53.615 53.585 0.030 RESID 154 (L): CB 41.724 41.724 43.433 -1.709 RESID 155 (N): N 118.564 118.564 117.540 1.024 RESID 155 (N): HA 4.881 4.881 4.895 -0.014 RESID 155 (N): CA 51.682 51.682 51.737 -0.055 RESID 155 (N): CB 40.198 40.198 39.917 0.281 RESID 156 (S): N 127.297 127.297 119.295 8.002 RESID 156 (S): HA 3.732 3.732 4.085 -0.353 RESID 156 (S): CA 62.952 62.952 61.784 1.168 RESID 156 (S): CB 62.077 62.077 62.930 -0.853 RESID 157 (D): N 117.391 117.391 118.365 -0.974 RESID 157 (D): HA 4.421 4.421 4.537 -0.116 RESID 157 (D): CA 55.867 55.867 54.767 1.100 RESID 157 (D): CB 40.399 40.399 40.394 0.005 RESID 158 (N): N 114.852 114.852 116.543 -1.691 RESID 158 (N): HA 5.069 5.069 5.096 -0.027 RESID 158 (N): CA 51.617 51.617 52.793 -1.176 RESID 158 (N): CB 40.756 40.756 40.910 -0.154 RESID 159 (T): N 117.228 117.228 116.636 0.592 RESID 159 (T): HA 5.324 5.324 5.226 0.098 RESID 159 (T): CA 62.577 62.577 61.464 1.113 RESID 159 (T): CB 69.772 69.772 70.494 -0.722 RESID 160 (Y): N 124.030 124.030 127.461 -3.431 RESID 160 (Y): HA 4.612 4.612 4.825 -0.213 RESID 160 (Y): CA 55.231 55.231 56.630 -1.399 RESID 160 (Y): CB 40.746 40.746 40.702 0.044 RESID 161 (Y): N 124.249 124.249 125.078 -0.829 RESID 161 (Y): HA 5.806 5.806 4.858 0.948 RESID 161 (Y): CA 56.462 56.462 55.245 1.217 RESID 161 (Y): CB 40.141 40.141 39.806 0.335 RESID 162 (I): N 131.645 131.645 129.154 2.491 RESID 162 (I): HA 4.972 4.972 4.458 0.514 RESID 162 (I): CA 60.034 60.034 60.424 -0.390 RESID 162 (I): CB 37.221 37.221 37.792 -0.571 RESID 163 (G): N 109.681 109.681 113.402 -3.721 RESID 163 (G): CA 45.523 45.523 44.499 1.024 RESID 164 (D): N 113.822 113.822 117.695 -3.873 RESID 164 (D): HA 5.064 5.064 4.940 0.124 RESID 164 (D): CA 53.345 53.345 53.485 -0.140 RESID 164 (D): CB 41.876 41.876 41.306 0.570 RESID 165 (R): N 119.576 119.576 118.583 0.993 RESID 165 (R): HA 5.091 5.091 4.682 0.409 RESID 165 (R): CA 54.305 54.305 55.453 -1.148 RESID 165 (R): CB 34.387 34.387 33.503 0.884 RESID 166 (T): N 120.316 120.316 121.152 -0.836 RESID 166 (T): HA 3.715 3.715 4.208 -0.493 RESID 166 (T): CA 66.995 66.995 64.966 2.030 RESID 166 (T): CB 67.943 67.943 68.692 -0.749 RESID 167 (L): N 120.408 120.408 120.810 -0.402 RESID 167 (L): HA 4.106 4.106 4.221 -0.115 RESID 167 (L): CA 57.541 57.541 56.916 0.625 RESID 167 (L): CB 42.120 42.120 41.292 0.828 RESID 168 (D): N 118.800 118.800 119.168 -0.368 RESID 168 (D): HA 4.431 4.431 4.880 -0.449 RESID 168 (D): CA 57.240 57.240 57.417 -0.177 RESID 168 (D): CB 40.862 40.862 41.017 -0.155 RESID 169 (V): N 119.820 119.820 116.912 2.908 RESID 169 (V): HA 3.620 3.620 3.935 -0.315 RESID 169 (V): CA 65.980 65.980 63.236 2.744 RESID 169 (V): CB 31.171 31.171 32.808 -1.637 RESID 170 (E): N 118.557 118.557 122.351 -3.794 RESID 170 (E): HA 3.749 3.749 3.917 -0.168 RESID 170 (E): CA 59.353 59.353 59.984 -0.631 RESID 170 (E): CB 29.208 29.208 29.414 -0.206 RESID 171 (F): N 119.706 119.706 117.103 2.603 RESID 171 (F): HA 4.400 4.400 4.281 0.119 RESID 171 (F): CA 59.306 59.306 60.688 -1.383 RESID 171 (F): CB 39.393 39.393 37.916 1.477 RESID 172 (A): N 123.752 123.752 123.271 0.481 RESID 172 (A): HA 3.343 3.343 3.269 0.074 RESID 172 (A): CA 54.638 54.638 54.788 -0.150 RESID 172 (A): CB 18.505 18.505 17.590 0.915 RESID 173 (Q): N 118.543 118.543 117.494 1.049 RESID 173 (Q): HA 3.263 3.263 3.243 0.020 RESID 173 (Q): CA 58.850 58.850 58.489 0.361 RESID 173 (Q): CB 27.690 27.690 28.374 -0.684 RESID 174 (N): N 118.639 118.639 117.361 1.278 RESID 174 (N): HA 4.259 4.259 4.500 -0.241 RESID 174 (N): CA 54.632 54.632 55.448 -0.816 RESID 174 (N): CB 37.060 37.060 38.322 -1.262 RESID 175 (S): N 113.373 113.373 114.824 -1.451 RESID 175 (S): HA 4.065 4.065 4.324 -0.259 RESID 175 (S): CA 58.692 58.692 60.060 -1.369 RESID 175 (S): CB 63.575 63.575 64.031 -0.456 RESID 176 (G): N 109.599 109.599 109.400 0.199 RESID 176 (G): CA 45.692 45.692 45.483 0.209 RESID 177 (I): N 110.604 110.604 113.779 -3.175 RESID 177 (I): HA 5.041 5.041 5.046 -0.005 RESID 177 (I): CA 58.893 58.893 58.853 0.040 RESID 177 (I): CB 38.635 38.635 41.158 -2.523 RESID 178 (Q): N 117.813 117.813 118.464 -0.651 RESID 178 (Q): HA 4.319 4.319 5.034 -0.715 RESID 178 (Q): CA 54.267 54.267 53.542 0.725 RESID 178 (Q): CB 31.266 31.266 31.506 -0.240 RESID 179 (S): N 113.682 113.682 114.717 -1.035 RESID 179 (S): HA 5.601 5.601 5.417 0.184 RESID 179 (S): CA 55.517 55.517 57.810 -2.293 RESID 179 (S): CB 64.547 64.547 66.784 -2.237 RESID 180 (I): N 130.824 130.824 122.894 7.930 RESID 180 (I): HA 4.904 4.904 4.889 0.015 RESID 180 (I): CA 60.730 60.730 60.135 0.595 RESID 180 (I): CB 39.280 39.280 38.565 0.716 RESID 181 (N): N 125.980 125.980 123.343 2.637 RESID 181 (N): HA 5.671 5.671 5.076 0.595 RESID 181 (N): CA 51.075 51.075 50.030 1.045 RESID 181 (N): CB 43.432 43.432 40.606 2.826 RESID 182 (F): N 123.613 123.613 115.614 7.999 RESID 182 (F): HA 5.109 5.109 4.829 0.280 RESID 182 (F): CA 59.022 59.022 59.432 -0.410 RESID 182 (F): CB 40.331 40.331 39.063 1.268 RESID 183 (L): N 122.398 122.398 113.296 9.102 RESID 183 (L): HA 4.400 4.400 4.806 -0.406 RESID 183 (L): CA 53.821 53.821 52.442 1.379 RESID 183 (L): CB 42.719 42.719 43.543 -0.824 RESID 184 (E): N 116.574 116.574 117.216 -0.642 RESID 184 (E): HA 3.940 3.940 4.454 -0.514 RESID 184 (E): CA 55.430 55.430 55.956 -0.526 RESID 184 (E): CB 30.780 30.780 31.120 -0.340 RESID 185 (S): N 114.820 114.820 116.198 -1.378 RESID 185 (S): HA 4.601 4.601 4.889 -0.288 RESID 185 (S): CA 56.629 56.629 57.745 -1.116 RESID 185 (S): CB 64.665 64.665 65.406 -0.741 RESID 186 (T): N 115.455 115.455 111.436 4.019 RESID 186 (T): HA 4.152 4.152 3.994 0.158 RESID 186 (T): CA 62.539 62.539 63.780 -1.241 RESID 186 (T): CB 68.705 68.705 66.985 1.720 RESID 187 (Y): N 123.322 123.322 120.178 3.144 RESID 187 (Y): HA 4.615 4.615 4.846 -0.231 RESID 187 (Y): CA 56.240 56.240 57.036 -0.796 RESID 187 (Y): CB 37.176 37.176 40.964 -3.788 RESID 188 (E): N 133.693 133.693 128.855 4.838 RESID 188 (E): HA 3.800 3.800 3.814 -0.014 RESID 188 (E): CA 58.389 58.389 58.444 -0.055 RESID 188 (E): CB 28.479 28.479 29.171 -0.692 RESID 189 (G): CA 45.383 45.383 44.157 1.226 RESID 190 (N): N 117.760 117.760 120.086 -2.326 RESID 190 (N): HA 5.371 5.371 4.959 0.412 RESID 190 (N): CA 52.942 52.942 52.071 0.871 RESID 190 (N): CB 42.010 42.010 38.333 3.677 RESID 191 (H): N 125.920 125.920 125.814 0.106 RESID 191 (H): HA 4.436 4.436 4.530 -0.094 RESID 191 (H): CA 54.051 54.051 56.915 -2.864 RESID 191 (H): CB 28.771 28.771 30.271 -1.500 RESID 192 (R): N 125.626 125.626 124.862 0.764 RESID 192 (R): HA 5.029 5.029 4.852 0.177 RESID 192 (R): CA 55.781 55.781 56.650 -0.869 RESID 192 (R): CB 30.357 30.357 31.288 -0.931 RESID 193 (I): N 120.996 120.996 117.896 3.100 RESID 193 (I): HA 4.508 4.508 4.614 -0.106 RESID 193 (I): CA 59.286 59.286 59.004 0.282 RESID 193 (I): CB 41.468 41.468 41.800 -0.332 RESID 194 (Q): N 116.823 116.823 117.853 -1.030 RESID 194 (Q): HA 4.619 4.619 4.880 -0.261 RESID 194 (Q): CA 55.862 55.862 55.252 0.610 RESID 194 (Q): CB 30.379 30.379 30.951 -0.572 RESID 195 (A): N 121.893 121.893 121.591 0.302 RESID 195 (A): HA 4.649 4.649 4.708 -0.059 RESID 195 (A): CA 50.744 50.744 51.749 -1.005 RESID 195 (A): CB 21.711 21.711 20.328 1.383 RESID 196 (L): N 122.418 122.418 119.188 3.230 RESID 196 (L): HA 3.931 3.931 4.434 -0.503 RESID 196 (L): CA 58.151 58.151 56.901 1.250 RESID 196 (L): CB 40.945 40.945 42.317 -1.372 RESID 197 (A): N 117.953 117.953 122.620 -4.667 RESID 197 (A): HA 3.933 3.933 4.133 -0.200 RESID 197 (A): CA 53.997 53.997 54.855 -0.858 RESID 197 (A): CB 18.263 18.263 17.629 0.634 RESID 198 (D): N 115.994 115.994 118.028 -2.034 RESID 198 (D): HA 4.177 4.177 4.316 -0.139 RESID 198 (D): CA 55.874 55.874 56.665 -0.791 RESID 198 (D): CB 41.095 41.095 40.043 1.052 RESID 199 (I): N 120.350 120.350 118.839 1.511 RESID 199 (I): HA 3.184 3.184 3.651 -0.467 RESID 199 (I): CA 66.489 66.489 64.891 1.598 RESID 199 (I): CB 37.038 37.038 37.914 -0.876 RESID 200 (S): N 111.475 111.475 115.056 -3.581 RESID 200 (S): HA 2.845 2.845 3.265 -0.420 RESID 200 (S): CA 60.718 60.718 60.487 0.231 RESID 200 (S): CB 60.653 60.653 61.773 -1.120 RESID 201 (R): N 119.614 119.614 120.989 -1.375 RESID 201 (R): HA 3.981 3.981 4.035 -0.054 RESID 201 (R): CA 57.621 57.621 58.643 -1.022 RESID 201 (R): CB 29.644 29.644 29.917 -0.273 RESID 202 (I): N 119.347 119.347 120.304 -0.957 RESID 202 (I): HA 3.388 3.388 3.552 -0.164 RESID 202 (I): CA 64.107 64.107 64.708 -0.601 RESID 202 (I): CB 37.519 37.519 37.617 -0.098 RESID 203 (F): N 115.479 115.479 114.211 1.268 RESID 203 (F): HA 4.260 4.260 4.443 -0.183 RESID 203 (F): CA 58.686 58.686 58.335 0.351 RESID 203 (F): CB 40.070 40.070 37.230 2.840 RESID 204 (E): N 120.316 120.316 116.907 3.409 RESID 204 (E): HA 4.385 4.385 4.600 -0.215 RESID 204 (E): CA 56.706 56.706 56.316 0.390 RESID 204 (E): CB 30.363 30.363 31.706 -1.343 RESID 205 (T): N 114.855 114.855 115.952 -1.097 RESID 205 (T): HA 4.308 4.308 4.525 -0.217 RESID 205 (T): CA 61.673 61.673 62.216 -0.543 RESID 205 (T): CB 69.606 69.606 69.664 -0.058 N HA C CA CB H RESID 3 (K): 1.071 -0.009 ----- -0.573 0.049 ----- RESID 4 (T): 2.172 -0.157 ----- 0.948 -1.597 ----- RESID 5 (A): 1.391 0.117 ----- -0.202 1.426 ----- RESID 6 (F): 1.360 -0.167 ----- -4.790 -3.019 ----- RESID 7 (I): 2.930 -0.534 ----- -0.562 -2.401 ----- RESID 8 (W): 2.743 -1.255 ----- 2.018 -2.455 ----- RESID 9 (D): 2.691 0.007 ----- 0.320 -1.622 ----- RESID 10 (L): ----- ----- ----- ----- 1.496 ----- RESID 11 (D): ----- -0.358 ----- 0.267 -1.336 ----- RESID 12 (G): 8.897 ----- ----- 0.865 ----- ----- RESID 13 (T): -0.822 -0.053 ----- 0.058 -0.741 ----- RESID 14 (L): -4.644 0.037 ----- 0.276 2.910 ----- RESID 15 (L): -2.507 -0.511 ----- -0.680 -1.860 ----- RESID 16 (D): 0.824 0.376 ----- -1.479 -2.245 ----- RESID 17 (S): 2.480 0.467 ----- -2.353 2.168 ----- RESID 18 (Y): 2.164 0.104 ----- 2.814 -0.672 ----- RESID 19 (E): -0.073 0.005 ----- 0.640 -0.602 ----- RESID 20 (A): 1.126 -0.272 ----- 0.510 -0.321 ----- RESID 21 (I): -0.334 -0.055 ----- -1.001 0.531 ----- RESID 22 (L): 1.734 -0.109 ----- 0.607 -1.442 ----- RESID 23 (S): 1.489 -0.359 ----- 1.516 -0.901 ----- RESID 24 (G): -0.901 ----- ----- -0.133 ----- ----- RESID 25 (I): 2.622 -0.585 ----- 0.523 -0.884 ----- RESID 26 (E): 2.380 -0.467 ----- 0.507 0.147 ----- RESID 27 (E): 0.143 -0.213 ----- 0.247 0.383 ----- RESID 28 (T): 0.225 -0.441 ----- 0.082 -0.807 ----- RESID 29 (F): 1.217 -0.124 ----- -0.789 -3.273 ----- RESID 30 (A): -0.198 0.071 ----- 0.180 -0.712 ----- RESID 31 (Q): -1.158 -0.194 ----- 0.225 -1.153 ----- RESID 32 (F): -2.115 -0.162 ----- 0.350 0.984 ----- RESID 33 (S): -2.371 -0.191 ----- -0.715 -0.705 ----- RESID 34 (I): 0.741 -0.477 ----- -0.368 0.305 ----- RESID 35 (P): ----- -0.251 ----- 0.958 0.329 ----- RESID 36 (Y): 0.065 0.122 ----- -1.994 1.704 ----- RESID 37 (D): 2.523 -0.275 ----- -1.591 -0.646 ----- RESID 38 (K): 0.977 -0.637 ----- 2.239 1.203 ----- RESID 39 (E): -3.061 -0.219 ----- 0.007 -0.243 ----- RESID 40 (K): 0.596 0.024 ----- -0.594 0.231 ----- RESID 41 (V): 3.114 -0.159 ----- 0.152 -0.139 ----- RESID 42 (R): 0.601 -0.504 ----- 0.891 0.089 ----- RESID 43 (E): -3.531 -0.207 ----- -0.354 0.375 ----- RESID 44 (F): -0.673 -0.367 ----- 0.580 -0.388 ----- RESID 45 (I): -1.652 -0.406 ----- 0.893 0.190 ----- RESID 46 (F): 0.799 -0.371 ----- 0.442 -1.280 ----- RESID 47 (K): 1.479 -0.388 ----- 1.681 -2.193 ----- RESID 48 (Y): 3.977 0.064 ----- -0.168 -2.948 ----- RESID 49 (S): -5.810 -0.015 ----- 0.713 -0.091 ----- RESID 50 (V): ----- -0.050 ----- 0.334 0.393 ----- RESID 51 (Q): 0.329 0.002 ----- 0.165 -0.531 ----- RESID 52 (D): -4.278 -0.109 ----- 0.021 -0.187 ----- RESID 53 (L): 0.415 0.431 ----- -0.280 -0.575 ----- RESID 54 (L): -1.917 0.040 ----- -0.727 -1.228 ----- RESID 55 (V): -1.179 -0.058 ----- 0.288 1.292 ----- RESID 56 (R): 0.351 0.109 ----- -1.130 0.087 ----- RESID 57 (V): -3.769 0.347 ----- -0.821 0.110 ----- RESID 58 (A): 1.284 -0.107 ----- 0.236 -0.495 ----- RESID 59 (E): 0.692 -0.105 ----- 0.628 -0.609 ----- RESID 60 (D): 0.662 -0.162 ----- 1.309 -0.481 ----- RESID 61 (R): -3.995 -0.258 ----- -0.328 -2.038 ----- RESID 62 (N): 0.177 -0.466 ----- 1.301 -1.480 ----- RESID 63 (L): -3.729 -0.134 ----- -0.912 1.653 ----- RESID 64 (D): 0.513 -0.193 ----- -0.448 0.109 ----- RESID 65 (V): 3.663 -0.157 ----- 0.427 -0.570 ----- RESID 66 (E): 1.742 0.069 ----- -1.253 -0.406 ----- RESID 67 (V): 0.430 -0.072 ----- -0.641 -0.243 ----- RESID 68 (L): -1.689 -0.216 ----- -0.277 1.163 ----- RESID 69 (N): -1.360 -0.194 ----- -0.647 0.132 ----- RESID 70 (Q): 1.324 -0.141 ----- 0.140 -0.947 ----- RESID 71 (V): 0.520 -0.332 ----- 0.071 0.368 ----- RESID 72 (R): 1.469 -0.223 ----- 0.356 -0.114 ----- RESID 73 (A): 2.366 -0.603 ----- 1.792 -1.678 ----- RESID 74 (Q): -5.348 -0.098 ----- -0.205 1.964 ----- RESID 75 (S): -1.195 -0.490 ----- 2.591 -2.556 ----- RESID 76 (L): 10.506 -0.500 ----- 1.474 -1.093 ----- RESID 77 (A): 0.878 -0.113 ----- -0.673 -0.142 ----- RESID 78 (E): 0.454 -0.455 ----- 0.703 0.231 ----- RESID 79 (K): 2.609 -0.508 ----- 2.027 -1.205 ----- RESID 80 (N): -5.120 -0.053 ----- -1.168 0.589 ----- RESID 81 (A): 1.936 -0.486 ----- 0.856 -2.033 ----- RESID 82 (Q): 0.961 -0.167 ----- 0.450 -0.781 ----- RESID 83 (V): 5.575 -0.277 ----- 0.963 -1.200 ----- RESID 84 (V): 0.235 0.132 ----- 0.086 -0.035 ----- RESID 85 (L): -3.096 0.204 ----- -1.108 0.703 ----- RESID 86 (M): -5.122 -0.405 ----- 1.030 -2.218 ----- RESID 87 (P): ----- 0.021 ----- -0.476 -0.178 ----- RESID 88 (G): 0.221 ----- ----- 0.624 ----- ----- RESID 89 (A): -2.109 -0.160 ----- 1.280 1.510 ----- RESID 90 (R): -2.140 -0.261 ----- 1.083 -0.566 ----- RESID 91 (E): -2.098 -0.232 ----- 1.140 -1.212 ----- RESID 92 (V): 0.913 0.243 ----- -0.396 -0.932 ----- RESID 93 (L): 2.215 0.230 ----- -0.054 0.610 ----- RESID 94 (A): -3.118 -0.332 ----- -0.140 0.057 ----- RESID 95 (W): 0.056 -0.053 ----- -0.159 -1.540 ----- RESID 96 (A): 3.521 -0.504 ----- 0.944 0.119 ----- RESID 97 (D): -0.960 -0.078 ----- 0.833 2.370 ----- RESID 98 (E): 1.929 -0.180 ----- 0.181 -0.669 ----- RESID 99 (S): 1.417 -0.115 ----- -0.127 -0.640 ----- RESID 100 (G): -1.685 ----- ----- 0.397 ----- ----- RESID 101 (I): 1.225 -0.377 ----- -0.632 1.182 ----- RESID 102 (Q): 1.491 -0.013 ----- -0.032 1.683 ----- RESID 103 (Q): -1.688 0.879 ----- 0.008 3.047 ----- RESID 104 (F): 0.643 -0.603 ----- -0.225 0.176 ----- RESID 105 (I): 3.603 0.233 ----- -1.341 0.259 ----- RESID 106 (Y): -4.113 0.422 ----- 0.493 -2.263 ----- RESID 107 (T): 4.533 0.463 ----- -2.305 -0.004 ----- RESID 108 (H): ----- ----- ----- ----- -1.163 ----- RESID 109 (K): 6.492 0.187 ----- 0.085 2.870 ----- RESID 110 (G): 0.905 ----- ----- 0.022 ----- ----- RESID 111 (N): -2.793 0.153 ----- -0.561 -1.109 ----- RESID 112 (N): 2.263 0.140 ----- -0.191 -2.626 ----- RESID 113 (A): -1.894 -0.383 ----- 0.676 0.468 ----- RESID 114 (F): -4.043 -0.395 ----- 0.997 0.268 ----- RESID 115 (T): -3.220 -0.188 ----- -1.024 -0.103 ----- RESID 116 (I): -1.733 0.126 ----- -1.219 1.273 ----- RESID 117 (L): -3.065 -0.331 ----- 0.029 0.765 ----- RESID 118 (K): -0.349 -0.043 ----- -0.511 -0.195 ----- RESID 119 (D): 3.373 -0.154 ----- 0.754 -1.052 ----- RESID 120 (L): -0.827 -0.200 ----- -0.021 0.302 ----- RESID 121 (G): 2.292 ----- ----- 0.453 ----- ----- RESID 122 (V): -5.205 0.059 ----- -1.358 0.011 ----- RESID 123 (E): 0.571 -0.535 ----- 0.145 -0.005 ----- RESID 124 (S): -3.312 -0.164 ----- -0.726 -0.240 ----- RESID 125 (Y): -1.816 -0.116 ----- -0.075 -0.641 ----- RESID 126 (F): -2.917 -0.512 ----- -0.019 1.411 ----- RESID 127 (T): 3.377 -0.132 ----- 0.430 -0.183 ----- RESID 128 (E): -1.099 -0.199 ----- 0.818 -1.311 ----- RESID 129 (I): 6.464 -0.892 ----- 1.091 -2.476 ----- RESID 130 (L): 3.236 0.269 ----- -0.780 -1.114 ----- RESID 131 (T): 2.710 0.548 ----- -0.660 0.308 ----- RESID 132 (S): 0.576 1.027 ----- -1.801 -0.305 ----- RESID 133 (Q): 2.205 0.314 ----- -1.953 0.926 ----- RESID 134 (S): 0.755 0.301 ----- 0.797 -0.276 ----- RESID 135 (G): -3.261 ----- ----- 0.404 ----- ----- RESID 136 (F): -0.617 0.415 ----- -0.509 1.231 ----- RESID 137 (V): 3.194 -0.149 ----- -0.020 -0.439 ----- RESID 138 (R): 0.835 -0.230 ----- 1.238 0.931 ----- RESID 140 (P): ----- -0.518 ----- 1.139 -0.463 ----- RESID 141 (S): 2.587 -0.206 ----- 1.556 0.543 ----- RESID 142 (P): ----- 0.168 ----- -1.097 1.020 ----- RESID 143 (E): 3.992 -0.090 ----- 2.068 1.675 ----- RESID 144 (A): -0.208 -0.627 ----- 1.443 0.848 ----- RESID 145 (A): -6.947 -0.196 ----- 0.361 -0.680 ----- RESID 146 (T): -2.287 -0.311 ----- -0.824 -0.241 ----- RESID 147 (Y): -2.406 0.199 ----- -1.705 -0.445 ----- RESID 148 (L): 2.577 -0.042 ----- 0.780 0.724 ----- RESID 149 (L): -1.804 -0.306 ----- 0.465 0.273 ----- RESID 150 (D): -0.592 -0.127 ----- -0.041 0.448 ----- RESID 151 (K): 2.594 -0.445 ----- 1.172 0.383 ----- RESID 152 (Y): -6.500 -0.282 ----- 1.381 -2.383 ----- RESID 153 (Q): 1.284 -0.002 ----- -0.715 0.200 ----- RESID 154 (L): -1.249 -0.359 ----- 0.030 -1.709 ----- RESID 155 (N): 1.024 -0.014 ----- -0.055 0.281 ----- RESID 156 (S): 8.002 -0.353 ----- 1.168 -0.853 ----- RESID 157 (D): -0.974 -0.116 ----- 1.100 0.005 ----- RESID 158 (N): -1.691 -0.027 ----- -1.176 -0.154 ----- RESID 159 (T): 0.592 0.098 ----- 1.113 -0.722 ----- RESID 160 (Y): -3.431 -0.213 ----- -1.399 0.044 ----- RESID 161 (Y): -0.829 0.948 ----- 1.217 0.335 ----- RESID 162 (I): 2.491 0.514 ----- -0.390 -0.571 ----- RESID 163 (G): -3.721 ----- ----- 1.024 ----- ----- RESID 164 (D): -3.873 0.124 ----- -0.140 0.570 ----- RESID 165 (R): 0.993 0.409 ----- -1.148 0.884 ----- RESID 166 (T): -0.836 -0.493 ----- 2.030 -0.749 ----- RESID 167 (L): -0.402 -0.115 ----- 0.625 0.828 ----- RESID 168 (D): -0.368 -0.449 ----- -0.177 -0.155 ----- RESID 169 (V): 2.908 -0.315 ----- 2.744 -1.637 ----- RESID 170 (E): -3.794 -0.168 ----- -0.631 -0.206 ----- RESID 171 (F): 2.603 0.119 ----- -1.383 1.477 ----- RESID 172 (A): 0.481 0.074 ----- -0.150 0.915 ----- RESID 173 (Q): 1.049 0.020 ----- 0.361 -0.684 ----- RESID 174 (N): 1.278 -0.241 ----- -0.816 -1.262 ----- RESID 175 (S): -1.451 -0.259 ----- -1.369 -0.456 ----- RESID 176 (G): 0.199 ----- ----- 0.209 ----- ----- RESID 177 (I): -3.175 -0.005 ----- 0.040 -2.523 ----- RESID 178 (Q): -0.651 -0.715 ----- 0.725 -0.240 ----- RESID 179 (S): -1.035 0.184 ----- -2.293 -2.237 ----- RESID 180 (I): 7.930 0.015 ----- 0.595 0.716 ----- RESID 181 (N): 2.637 0.595 ----- 1.045 2.826 ----- RESID 182 (F): 7.999 0.280 ----- -0.410 1.268 ----- RESID 183 (L): 9.102 -0.406 ----- 1.379 -0.824 ----- RESID 184 (E): -0.642 -0.514 ----- -0.526 -0.340 ----- RESID 185 (S): -1.378 -0.288 ----- -1.116 -0.741 ----- RESID 186 (T): 4.019 0.158 ----- -1.241 1.720 ----- RESID 187 (Y): 3.144 -0.231 ----- -0.796 -3.788 ----- RESID 188 (E): 4.838 -0.014 ----- -0.055 -0.692 ----- RESID 189 (G): ----- ----- ----- 1.226 ----- ----- RESID 190 (N): -2.326 0.412 ----- 0.871 3.677 ----- RESID 191 (H): 0.106 -0.094 ----- -2.864 -1.500 ----- RESID 192 (R): 0.764 0.177 ----- -0.869 -0.931 ----- RESID 193 (I): 3.100 -0.106 ----- 0.282 -0.332 ----- RESID 194 (Q): -1.030 -0.261 ----- 0.610 -0.572 ----- RESID 195 (A): 0.302 -0.059 ----- -1.005 1.383 ----- RESID 196 (L): 3.230 -0.503 ----- 1.250 -1.372 ----- RESID 197 (A): -4.667 -0.200 ----- -0.858 0.634 ----- RESID 198 (D): -2.034 -0.139 ----- -0.791 1.052 ----- RESID 199 (I): 1.511 -0.467 ----- 1.598 -0.876 ----- RESID 200 (S): -3.581 -0.420 ----- 0.231 -1.120 ----- RESID 201 (R): -1.375 -0.054 ----- -1.022 -0.273 ----- RESID 202 (I): -0.957 -0.164 ----- -0.601 -0.098 ----- RESID 203 (F): 1.268 -0.183 ----- 0.351 2.840 ----- RESID 204 (E): 3.409 -0.215 ----- 0.390 -1.343 ----- RESID 205 (T): -1.097 -0.217 ----- -0.543 -0.058 ----- DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 194 Average Difference: -0.252 +/- 2.928 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 202 Average Difference: 0.124 +/- 0.322 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: 1.046 ppm Count: 201 Average Difference: -0.060 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 193 Average Difference: 0.216 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.431 -0.617 RESID 2 (Q): HA 4.247 4.247 4.291 -0.044 RESID 2 (Q): CA 55.830 55.830 56.054 -0.224 RESID 2 (Q): CB 29.136 29.136 29.942 -0.806 RESID 3 (K): N 122.403 122.403 122.262 0.141 RESID 3 (K): HA 4.184 4.184 4.145 0.039 RESID 3 (K): CA 56.803 56.803 57.685 -0.882 RESID 3 (K): CB 32.088 32.088 31.397 0.691 RESID 4 (T): N 122.564 122.564 119.000 3.564 RESID 4 (T): HA 5.060 5.060 5.266 -0.206 RESID 4 (T): CA 62.390 62.390 61.464 0.926 RESID 4 (T): CB 70.750 70.750 71.526 -0.776 RESID 5 (A): N 127.062 127.062 127.160 -0.098 RESID 5 (A): HA 5.577 5.577 5.296 0.281 RESID 5 (A): CA 50.324 50.324 50.651 -0.327 RESID 5 (A): CB 24.441 24.441 22.886 1.555 RESID 6 (F): N 121.363 121.363 119.868 1.495 RESID 6 (F): HA 5.576 5.576 5.797 -0.221 RESID 6 (F): CA 51.706 51.706 55.504 -3.798 RESID 6 (F): CB 41.224 41.224 44.161 -2.937 RESID 7 (I): N 123.065 123.065 119.600 3.465 RESID 7 (I): HA 4.560 4.560 5.131 -0.571 RESID 7 (I): CA 59.953 59.953 60.855 -0.902 RESID 7 (I): CB 39.488 39.488 41.648 -2.160 RESID 8 (W): N 127.163 127.163 126.724 0.439 RESID 8 (W): HA 4.349 4.349 5.587 -1.238 RESID 8 (W): CA 58.419 58.419 56.282 2.137 RESID 8 (W): CB 30.679 30.679 33.153 -2.474 RESID 9 (D): N 119.770 119.770 117.477 2.293 RESID 9 (D): HA 5.008 5.008 5.160 -0.152 RESID 9 (D): CA 52.650 52.650 52.257 0.393 RESID 9 (D): CB 42.458 42.458 44.820 -2.362 RESID 10 (L): CB 44.069 44.069 42.384 1.685 RESID 11 (D): HA 4.170 4.170 4.510 -0.340 RESID 11 (D): CA 57.210 57.210 54.758 2.453 RESID 11 (D): CB 40.580 40.580 41.352 -0.772 RESID 12 (G): N 113.460 113.460 104.373 9.087 RESID 12 (G): CA 45.817 45.817 44.963 0.854 RESID 13 (T): N 114.900 114.900 115.756 -0.856 RESID 13 (T): HA 4.280 4.280 4.260 0.020 RESID 13 (T): CA 64.702 64.702 65.549 -0.847 RESID 13 (T): CB 68.325 68.325 69.069 -0.744 RESID 14 (L): N 115.127 115.127 119.337 -4.210 RESID 14 (L): HA 4.319 4.319 4.614 -0.295 RESID 14 (L): CA 55.551 55.551 54.194 1.357 RESID 14 (L): CB 45.022 45.022 42.553 2.469 RESID 15 (L): N 114.497 114.497 113.866 0.631 RESID 15 (L): HA 4.555 4.555 4.931 -0.376 RESID 15 (L): CA 52.747 52.747 52.611 0.136 RESID 15 (L): CB 43.387 43.387 44.827 -1.440 RESID 16 (D): N 124.003 124.003 119.990 4.013 RESID 16 (D): HA 4.981 4.981 4.801 0.180 RESID 16 (D): CA 52.322 52.322 53.293 -0.971 RESID 16 (D): CB 39.475 39.475 40.822 -1.347 RESID 17 (S): N 114.347 114.347 115.379 -1.032 RESID 17 (S): HA 4.745 4.745 4.360 0.385 RESID 17 (S): CA 57.390 57.390 58.994 -1.604 RESID 17 (S): CB 63.756 63.756 62.992 0.764 RESID 18 (Y): N 122.052 122.052 121.634 0.418 RESID 18 (Y): HA 4.213 4.213 4.156 0.057 RESID 18 (Y): CA 63.037 63.037 61.555 1.482 RESID 18 (Y): CB 36.913 36.913 37.767 -0.854 RESID 19 (E): N 118.110 118.110 119.040 -0.930 RESID 19 (E): HA 4.022 4.022 3.951 0.071 RESID 19 (E): CA 59.617 59.617 59.460 0.157 RESID 19 (E): CB 28.225 28.225 29.078 -0.853 RESID 20 (A): N 123.891 123.891 122.586 1.305 RESID 20 (A): HA 3.855 3.855 4.037 -0.182 RESID 20 (A): CA 55.197 55.197 55.195 0.002 RESID 20 (A): CB 18.324 18.324 18.427 -0.103 RESID 21 (I): N 119.273 119.273 118.969 0.304 RESID 21 (I): HA 3.585 3.585 3.632 -0.047 RESID 21 (I): CA 64.297 64.297 65.226 -0.929 RESID 21 (I): CB 38.337 38.337 37.967 0.370 RESID 22 (L): N 121.307 121.307 118.606 2.701 RESID 22 (L): HA 3.875 3.875 4.047 -0.172 RESID 22 (L): CA 58.470 58.470 57.777 0.693 RESID 22 (L): CB 39.871 39.871 41.098 -1.227 RESID 23 (S): N 116.237 116.237 115.185 1.052 RESID 23 (S): HA 4.085 4.085 4.128 -0.043 RESID 23 (S): CA 62.551 62.551 62.053 0.498 RESID 23 (S): CB 62.334 62.334 62.659 -0.325 RESID 24 (G): N 109.813 109.813 109.889 -0.076 RESID 24 (G): CA 46.744 46.744 47.197 -0.453 RESID 25 (I): N 125.721 125.721 121.710 4.011 RESID 25 (I): HA 3.208 3.208 3.551 -0.343 RESID 25 (I): CA 65.163 65.163 65.252 -0.089 RESID 25 (I): CB 36.781 36.781 37.495 -0.714 RESID 26 (E): N 122.409 122.409 120.611 1.798 RESID 26 (E): HA 2.424 2.424 2.676 -0.252 RESID 26 (E): CA 59.967 59.967 59.584 0.383 RESID 26 (E): CB 28.857 28.857 28.537 0.320 RESID 27 (E): N 118.448 118.448 118.624 -0.176 RESID 27 (E): HA 3.916 3.916 4.033 -0.117 RESID 27 (E): CA 59.390 59.390 59.139 0.251 RESID 27 (E): CB 29.837 29.837 29.671 0.166 RESID 28 (T): N 117.810 117.810 117.110 0.700 RESID 28 (T): HA 3.778 3.778 4.119 -0.341 RESID 28 (T): CA 67.418 67.418 67.135 0.283 RESID 28 (T): CB 68.057 68.057 69.055 -0.998 RESID 29 (F): N 121.353 121.353 120.239 1.114 RESID 29 (F): HA 4.223 4.223 4.186 0.037 RESID 29 (F): CA 59.329 59.329 60.363 -1.034 RESID 29 (F): CB 34.988 34.988 38.254 -3.266 RESID 30 (A): N 121.612 121.612 120.459 1.153 RESID 30 (A): HA 4.190 4.190 4.117 0.073 RESID 30 (A): CA 55.066 55.066 55.009 0.057 RESID 30 (A): CB 17.523 17.523 18.147 -0.624 RESID 31 (Q): N 117.110 117.110 118.483 -1.373 RESID 31 (Q): HA 3.850 3.850 4.086 -0.236 RESID 31 (Q): CA 58.169 58.169 58.059 0.110 RESID 31 (Q): CB 27.732 27.732 28.880 -1.148 RESID 32 (F): N 114.473 114.473 115.829 -1.356 RESID 32 (F): HA 4.551 4.551 4.677 -0.126 RESID 32 (F): CA 57.540 57.540 57.455 0.085 RESID 32 (F): CB 40.387 40.387 39.499 0.888 RESID 33 (S): N 113.652 113.652 114.313 -0.661 RESID 33 (S): HA 3.925 3.925 4.135 -0.210 RESID 33 (S): CA 58.846 58.846 59.491 -0.645 RESID 33 (S): CB 61.052 61.052 62.195 -1.143 RESID 34 (I): N 122.257 122.257 122.976 -0.719 RESID 34 (I): HA 3.970 3.970 4.296 -0.326 RESID 34 (I): CA 58.227 58.227 59.424 -1.197 RESID 34 (I): CB 39.020 39.020 38.260 0.760 RESID 35 (P): HA 4.158 4.158 4.422 -0.264 RESID 35 (P): CA 63.986 63.986 62.959 1.027 RESID 35 (P): CB 31.901 31.901 31.540 0.361 RESID 36 (Y): N 125.280 125.280 125.828 -0.548 RESID 36 (Y): HA 4.652 4.652 4.580 0.072 RESID 36 (Y): CA 57.238 57.238 58.950 -1.712 RESID 36 (Y): CB 41.453 41.453 39.835 1.618 RESID 37 (D): N 130.120 130.120 127.906 2.214 RESID 37 (D): HA 4.441 4.441 4.717 -0.276 RESID 37 (D): CA 51.992 51.992 53.078 -1.086 RESID 37 (D): CB 42.016 42.016 43.067 -1.051 RESID 38 (K): N 125.978 125.978 125.724 0.254 RESID 38 (K): HA 3.144 3.144 3.571 -0.427 RESID 38 (K): CA 60.355 60.355 58.978 1.377 RESID 38 (K): CB 33.554 33.554 32.525 1.029 RESID 39 (E): N 114.411 114.411 118.301 -3.890 RESID 39 (E): HA 3.944 3.944 4.010 -0.066 RESID 39 (E): CA 58.622 58.622 60.115 -1.493 RESID 39 (E): CB 28.674 28.674 28.943 -0.269 RESID 40 (K): N 120.252 120.252 118.359 1.893 RESID 40 (K): HA 4.037 4.037 4.143 -0.106 RESID 40 (K): CA 58.647 58.647 58.802 -0.155 RESID 40 (K): CB 32.272 32.272 31.810 0.462 RESID 41 (V): N 122.149 122.149 120.031 2.118 RESID 41 (V): HA 3.477 3.477 3.538 -0.061 RESID 41 (V): CA 67.209 67.209 66.683 0.526 RESID 41 (V): CB 30.955 30.955 31.121 -0.166 RESID 42 (R): N 120.182 120.182 119.425 0.757 RESID 42 (R): HA 3.528 3.528 3.847 -0.319 RESID 42 (R): CA 60.002 60.002 59.998 0.004 RESID 42 (R): CB 29.920 29.920 29.977 -0.057 RESID 43 (E): N 115.453 115.453 119.015 -3.562 RESID 43 (E): HA 3.850 3.850 4.042 -0.192 RESID 43 (E): CA 59.047 59.047 59.541 -0.493 RESID 43 (E): CB 29.688 29.688 29.454 0.234 RESID 44 (F): N 119.694 119.694 118.775 0.919 RESID 44 (F): HA 4.131 4.131 4.330 -0.199 RESID 44 (F): CA 62.113 62.113 61.434 0.679 RESID 44 (F): CB 39.815 39.815 39.633 0.182 RESID 45 (I): N 113.389 113.389 117.320 -3.931 RESID 45 (I): HA 3.892 3.892 4.047 -0.155 RESID 45 (I): CA 64.764 64.764 64.362 0.402 RESID 45 (I): CB 37.783 37.783 37.224 0.559 RESID 46 (F): N 119.349 119.349 117.646 1.703 RESID 46 (F): HA 4.249 4.249 4.154 0.095 RESID 46 (F): CA 59.203 59.203 60.181 -0.978 RESID 46 (F): CB 38.529 38.529 39.224 -0.695 RESID 47 (K): N 119.458 119.458 116.923 2.535 RESID 47 (K): HA 3.793 3.793 3.995 -0.202 RESID 47 (K): CA 58.171 58.171 56.831 1.340 RESID 47 (K): CB 33.615 33.615 34.907 -1.292 RESID 48 (Y): N 119.211 119.211 116.135 3.076 RESID 48 (Y): HA 4.640 4.640 4.663 -0.023 RESID 48 (Y): CA 56.263 56.263 55.863 0.400 RESID 48 (Y): CB 36.947 36.947 41.118 -4.171 RESID 49 (S): N 110.613 110.613 114.810 -4.197 RESID 49 (S): HA 4.790 4.790 4.744 0.046 RESID 49 (S): CA 57.955 57.955 56.308 1.647 RESID 49 (S): CB 65.271 65.271 64.604 0.667 RESID 50 (V): HA 3.689 3.689 3.802 -0.113 RESID 50 (V): CA 66.710 66.710 66.717 -0.007 RESID 50 (V): CB 31.236 31.236 31.979 -0.743 RESID 51 (Q): N 120.020 120.020 119.707 0.313 RESID 51 (Q): HA 3.907 3.907 3.900 0.007 RESID 51 (Q): CA 59.509 59.509 59.505 0.004 RESID 51 (Q): CB 27.360 27.360 28.232 -0.872 RESID 52 (D): N 116.384 116.384 120.699 -4.315 RESID 52 (D): HA 4.307 4.307 4.402 -0.095 RESID 52 (D): CA 57.493 57.493 57.555 -0.062 RESID 52 (D): CB 40.877 40.877 40.739 0.138 RESID 53 (L): N 121.833 121.833 121.163 0.670 RESID 53 (L): HA 3.636 3.636 3.125 0.511 RESID 53 (L): CA 57.677 57.677 58.070 -0.393 RESID 53 (L): CB 40.864 40.864 41.525 -0.661 RESID 54 (L): N 117.282 117.282 118.466 -1.184 RESID 54 (L): HA 3.877 3.877 3.776 0.101 RESID 54 (L): CA 57.851 57.851 58.143 -0.292 RESID 54 (L): CB 40.004 40.004 41.653 -1.649 RESID 55 (V): N 118.307 118.307 119.498 -1.191 RESID 55 (V): HA 3.436 3.436 3.492 -0.056 RESID 55 (V): CA 66.618 66.618 66.673 -0.055 RESID 55 (V): CB 31.999 31.999 31.472 0.527 RESID 56 (R): N 119.881 119.881 115.986 3.895 RESID 56 (R): HA 3.982 3.982 4.119 -0.137 RESID 56 (R): CA 58.609 58.609 57.664 0.945 RESID 56 (R): CB 29.933 29.933 29.295 0.638 RESID 57 (V): N 115.815 115.815 117.473 -1.658 RESID 57 (V): HA 3.730 3.730 4.025 -0.295 RESID 57 (V): CA 64.976 64.976 62.656 2.320 RESID 57 (V): CB 31.216 31.216 32.859 -1.643 RESID 58 (A): N 122.132 122.132 123.340 -1.208 RESID 58 (A): HA 3.640 3.640 3.743 -0.103 RESID 58 (A): CA 55.345 55.345 55.776 -0.431 RESID 58 (A): CB 17.556 17.556 18.063 -0.507 RESID 59 (E): N 117.496 117.496 116.736 0.760 RESID 59 (E): HA 4.004 4.004 4.103 -0.099 RESID 59 (E): CA 58.871 58.871 58.374 0.496 RESID 59 (E): CB 29.244 29.244 29.710 -0.466 RESID 60 (D): N 118.807 118.807 117.632 1.175 RESID 60 (D): HA 4.298 4.298 4.525 -0.227 RESID 60 (D): CA 56.881 56.881 55.871 1.010 RESID 60 (D): CB 41.121 41.121 41.555 -0.434 RESID 61 (R): N 114.261 114.261 117.622 -3.361 RESID 61 (R): HA 4.312 4.312 4.505 -0.193 RESID 61 (R): CA 54.130 54.130 54.188 -0.058 RESID 61 (R): CB 29.993 29.993 31.334 -1.341 RESID 62 (N): N 117.542 117.542 117.704 -0.162 RESID 62 (N): HA 4.329 4.329 4.760 -0.431 RESID 62 (N): CA 54.228 54.228 52.929 1.299 RESID 62 (N): CB 36.795 36.795 38.568 -1.773 RESID 63 (L): N 117.915 117.915 120.033 -2.118 RESID 63 (L): HA 4.536 4.536 4.663 -0.127 RESID 63 (L): CA 52.588 52.588 53.390 -0.802 RESID 63 (L): CB 45.196 45.196 43.702 1.494 RESID 64 (D): N 120.276 120.276 120.129 0.147 RESID 64 (D): HA 4.585 4.585 4.829 -0.244 RESID 64 (D): CA 52.711 52.711 52.487 0.224 RESID 64 (D): CB 41.699 41.699 43.047 -1.348 RESID 65 (V): N 128.221 128.221 122.830 5.391 RESID 65 (V): HA 3.408 3.408 3.743 -0.335 RESID 65 (V): CA 65.238 65.238 64.580 0.658 RESID 65 (V): CB 31.564 31.564 31.836 -0.272 RESID 66 (E): N 120.317 120.317 120.543 -0.226 RESID 66 (E): HA 4.119 4.119 3.997 0.122 RESID 66 (E): CA 58.740 58.740 59.975 -1.235 RESID 66 (E): CB 28.611 28.611 28.988 -0.377 RESID 67 (V): N 120.128 120.128 118.726 1.402 RESID 67 (V): HA 3.704 3.704 3.875 -0.171 RESID 67 (V): CA 65.671 65.671 65.989 -0.318 RESID 67 (V): CB 31.416 31.416 30.764 0.652 RESID 68 (L): N 118.223 118.223 120.652 -2.429 RESID 68 (L): HA 3.720 3.720 3.816 -0.096 RESID 68 (L): CA 58.337 58.337 58.499 -0.162 RESID 68 (L): CB 41.701 41.701 41.024 0.677 RESID 69 (N): N 115.822 115.822 118.095 -2.273 RESID 69 (N): HA 4.258 4.258 4.376 -0.118 RESID 69 (N): CA 55.971 55.971 56.292 -0.321 RESID 69 (N): CB 38.425 38.425 37.833 0.592 RESID 70 (Q): N 121.411 121.411 119.736 1.675 RESID 70 (Q): HA 4.012 4.012 4.093 -0.081 RESID 70 (Q): CA 58.849 58.849 58.727 0.122 RESID 70 (Q): CB 28.149 28.149 28.541 -0.393 RESID 71 (V): N 120.434 120.434 119.991 0.443 RESID 71 (V): HA 3.613 3.613 3.613 0.000 RESID 71 (V): CA 66.367 66.367 66.586 -0.219 RESID 71 (V): CB 31.585 31.585 31.773 -0.188 RESID 72 (R): N 122.174 122.174 118.914 3.260 RESID 72 (R): HA 3.834 3.834 4.083 -0.249 RESID 72 (R): CA 59.718 59.718 58.584 1.135 RESID 72 (R): CB 30.068 30.068 30.242 -0.174 RESID 73 (A): N 120.614 120.614 120.650 -0.036 RESID 73 (A): HA 3.953 3.953 4.252 -0.299 RESID 73 (A): CA 54.381 54.381 53.847 0.534 RESID 73 (A): CB 18.135 18.135 19.370 -1.235 RESID 74 (Q): N 114.424 114.424 116.848 -2.424 RESID 74 (Q): HA 4.275 4.275 4.320 -0.045 RESID 74 (Q): CA 54.842 54.842 55.232 -0.390 RESID 74 (Q): CB 28.863 28.863 27.453 1.410 RESID 75 (S): N 113.737 113.737 115.813 -2.076 RESID 75 (S): HA 4.222 4.222 4.773 -0.551 RESID 75 (S): CA 58.931 58.931 57.208 1.723 RESID 75 (S): CB 63.641 63.641 65.711 -2.070 RESID 76 (L): N 132.236 132.236 127.535 4.701 RESID 76 (L): HA 4.049 4.049 4.012 0.037 RESID 76 (L): CA 56.992 56.992 57.126 -0.134 RESID 76 (L): CB 41.652 41.652 41.637 0.015 RESID 77 (A): N 122.734 122.734 120.014 2.720 RESID 77 (A): HA 3.905 3.905 3.987 -0.082 RESID 77 (A): CA 54.677 54.677 54.397 0.280 RESID 77 (A): CB 18.300 18.300 18.543 -0.243 RESID 78 (E): N 116.091 116.091 115.408 0.683 RESID 78 (E): HA 3.849 3.849 4.131 -0.282 RESID 78 (E): CA 58.714 58.714 58.229 0.485 RESID 78 (E): CB 29.120 29.120 29.558 -0.438 RESID 79 (K): N 119.239 119.239 117.303 1.936 RESID 79 (K): HA 3.940 3.940 4.341 -0.401 RESID 79 (K): CA 58.657 58.657 57.375 1.282 RESID 79 (K): CB 32.541 32.541 33.266 -0.725 RESID 80 (N): N 114.534 114.534 119.684 -5.150 RESID 80 (N): HA 4.577 4.577 4.665 -0.088 RESID 80 (N): CA 52.937 52.937 53.545 -0.608 RESID 80 (N): CB 38.585 38.585 37.549 1.036 RESID 81 (A): N 123.795 123.795 121.986 1.809 RESID 81 (A): HA 4.126 4.126 4.697 -0.571 RESID 81 (A): CA 52.384 52.384 51.461 0.923 RESID 81 (A): CB 19.065 19.065 21.711 -2.646 RESID 82 (Q): N 120.773 120.773 118.811 1.962 RESID 82 (Q): HA 4.246 4.246 4.588 -0.342 RESID 82 (Q): CA 55.792 55.792 55.230 0.562 RESID 82 (Q): CB 28.931 28.931 31.659 -2.728 RESID 83 (V): N 124.751 124.751 117.570 7.181 RESID 83 (V): HA 4.179 4.179 4.299 -0.120 RESID 83 (V): CA 61.998 61.998 61.312 0.686 RESID 83 (V): CB 33.163 33.163 34.509 -1.346 RESID 84 (V): N 117.432 117.432 117.555 -0.123 RESID 84 (V): HA 4.637 4.637 4.481 0.156 RESID 84 (V): CA 58.712 58.712 60.902 -2.190 RESID 84 (V): CB 35.158 35.158 34.105 1.053 RESID 85 (L): N 119.969 119.969 122.537 -2.568 RESID 85 (L): HA 4.584 4.584 4.358 0.226 RESID 85 (L): CA 54.538 54.538 53.895 0.642 RESID 85 (L): CB 42.554 42.554 43.229 -0.675 RESID 86 (M): N 120.935 120.935 123.848 -2.913 RESID 86 (M): HA 4.493 4.493 4.931 -0.438 RESID 86 (M): CA 53.201 53.201 50.537 2.664 RESID 86 (M): CB 31.619 31.619 32.426 -0.807 RESID 87 (P): HA 4.343 4.343 4.384 -0.041 RESID 87 (P): CA 64.058 64.058 63.914 0.144 RESID 87 (P): CB 31.414 31.414 30.389 1.025 RESID 88 (G): N 113.384 113.384 112.355 1.029 RESID 88 (G): CA 45.567 45.567 45.626 -0.059 RESID 89 (A): N 123.112 123.112 122.391 0.721 RESID 89 (A): HA 3.863 3.863 4.758 -0.895 RESID 89 (A): CA 55.435 55.435 51.831 3.603 RESID 89 (A): CB 20.206 20.206 19.500 0.706 RESID 90 (R): N 116.517 116.517 119.199 -2.682 RESID 90 (R): HA 3.524 3.524 3.925 -0.401 RESID 90 (R): CA 60.278 60.278 58.824 1.454 RESID 90 (R): CB 29.361 29.361 30.094 -0.733 RESID 91 (E): N 117.674 117.674 119.211 -1.537 RESID 91 (E): HA 3.904 3.904 4.108 -0.204 RESID 91 (E): CA 60.710 60.710 59.864 0.846 RESID 91 (E): CB 28.357 28.357 29.192 -0.835 RESID 92 (V): N 121.435 121.435 120.202 1.233 RESID 92 (V): HA 4.231 4.231 3.902 0.329 RESID 92 (V): CA 65.955 65.955 66.404 -0.449 RESID 92 (V): CB 31.110 31.110 31.797 -0.686 RESID 93 (L): N 122.574 122.574 120.539 2.035 RESID 93 (L): HA 3.958 3.958 3.712 0.246 RESID 93 (L): CA 58.084 58.084 58.093 -0.008 RESID 93 (L): CB 40.955 40.955 39.251 1.704 RESID 94 (A): N 118.710 118.710 120.548 -1.838 RESID 94 (A): HA 3.922 3.922 4.194 -0.272 RESID 94 (A): CA 54.930 54.930 54.839 0.091 RESID 94 (A): CB 18.285 18.285 18.202 0.083 RESID 95 (W): N 121.304 121.304 121.339 -0.035 RESID 95 (W): HA 4.073 4.073 4.152 -0.079 RESID 95 (W): CA 61.147 61.147 61.835 -0.688 RESID 95 (W): CB 27.769 27.769 29.343 -1.574 RESID 96 (A): N 125.853 125.853 120.410 5.443 RESID 96 (A): HA 2.621 2.621 2.866 -0.245 RESID 96 (A): CA 54.953 54.953 54.657 0.296 RESID 96 (A): CB 17.740 17.740 17.634 0.107 RESID 97 (D): N 118.094 118.094 119.009 -0.915 RESID 97 (D): HA 4.162 4.162 4.258 -0.096 RESID 97 (D): CA 57.550 57.550 57.331 0.219 RESID 97 (D): CB 43.189 43.189 41.007 2.182 RESID 98 (E): N 120.130 120.130 119.610 0.520 RESID 98 (E): HA 3.828 3.828 4.078 -0.250 RESID 98 (E): CA 58.620 58.620 58.706 -0.086 RESID 98 (E): CB 29.005 29.005 29.399 -0.394 RESID 99 (S): N 112.957 112.957 112.681 0.276 RESID 99 (S): HA 4.021 4.021 4.198 -0.177 RESID 99 (S): CA 58.908 58.908 58.680 0.228 RESID 99 (S): CB 62.867 62.867 63.191 -0.324 RESID 100 (G): N 108.185 108.185 108.197 -0.012 RESID 100 (G): CA 45.374 45.374 45.298 0.076 RESID 101 (I): N 123.259 123.259 121.731 1.528 RESID 101 (I): HA 3.415 3.415 4.053 -0.638 RESID 101 (I): CA 61.293 61.293 61.168 0.125 RESID 101 (I): CB 37.746 37.746 36.772 0.974 RESID 102 (Q): N 128.828 128.828 126.535 2.293 RESID 102 (Q): HA 3.988 3.988 3.994 -0.006 RESID 102 (Q): CA 56.172 56.172 56.437 -0.265 RESID 102 (Q): CB 30.265 30.265 28.254 2.011 RESID 103 (Q): N 121.585 121.585 122.585 -1.000 RESID 103 (Q): HA 5.871 5.871 5.338 0.533 RESID 103 (Q): CA 55.881 55.881 54.891 0.990 RESID 103 (Q): CB 33.253 33.253 31.750 1.503 RESID 104 (F): N 120.327 120.327 118.085 2.242 RESID 104 (F): HA 5.377 5.377 6.016 -0.639 RESID 104 (F): CA 55.957 55.957 56.411 -0.454 RESID 104 (F): CB 44.324 44.324 44.176 0.148 RESID 105 (I): N 120.427 120.427 117.003 3.424 RESID 105 (I): HA 5.277 5.277 5.111 0.166 RESID 105 (I): CA 59.076 59.076 60.175 -1.099 RESID 105 (I): CB 43.036 43.036 43.011 0.025 RESID 106 (Y): N 123.027 123.027 126.589 -3.562 RESID 106 (Y): HA 5.706 5.706 5.123 0.583 RESID 106 (Y): CA 56.801 56.801 56.445 0.356 RESID 106 (Y): CB 38.800 38.800 40.093 -1.293 RESID 107 (T): N 124.164 124.164 119.689 4.475 RESID 107 (T): HA 4.737 4.737 4.560 0.177 RESID 107 (T): CA 57.450 57.450 59.196 -1.746 RESID 107 (T): CB 70.580 70.580 71.002 -0.422 RESID 108 (H): CB 29.242 29.242 30.968 -1.726 RESID 109 (K): N 125.156 125.156 121.008 4.148 RESID 109 (K): HA 4.124 4.124 4.145 -0.021 RESID 109 (K): CA 57.887 57.887 57.254 0.633 RESID 109 (K): CB 33.884 33.884 32.781 1.103 RESID 110 (G): N 107.585 107.585 108.669 -1.084 RESID 110 (G): CA 44.252 44.252 44.307 -0.055 RESID 111 (N): N 116.521 116.521 119.298 -2.777 RESID 111 (N): HA 4.577 4.577 4.699 -0.122 RESID 111 (N): CA 55.173 55.173 55.694 -0.521 RESID 111 (N): CB 37.272 37.272 38.561 -1.289 RESID 112 (N): N 119.869 119.869 118.531 1.338 RESID 112 (N): HA 4.578 4.578 4.459 0.119 RESID 112 (N): CA 55.348 55.348 55.549 -0.201 RESID 112 (N): CB 35.821 35.821 38.129 -2.308 RESID 113 (A): N 120.951 120.951 122.756 -1.805 RESID 113 (A): HA 3.547 3.547 3.833 -0.286 RESID 113 (A): CA 55.663 55.663 55.038 0.625 RESID 113 (A): CB 18.456 18.456 18.062 0.394 RESID 114 (F): N 112.128 112.128 116.550 -4.422 RESID 114 (F): HA 3.822 3.822 4.203 -0.381 RESID 114 (F): CA 62.380 62.380 61.578 0.802 RESID 114 (F): CB 38.583 38.583 38.307 0.276 RESID 115 (T): N 114.082 114.082 117.060 -2.978 RESID 115 (T): HA 3.789 3.789 4.012 -0.223 RESID 115 (T): CA 65.689 65.689 67.356 -1.667 RESID 115 (T): CB 68.577 68.577 68.510 0.068 RESID 116 (I): N 121.065 121.065 122.134 -1.069 RESID 116 (I): HA 3.758 3.758 3.574 0.184 RESID 116 (I): CA 64.654 64.654 66.094 -1.440 RESID 116 (I): CB 38.977 38.977 37.706 1.271 RESID 117 (L): N 116.126 116.126 119.416 -3.290 RESID 117 (L): HA 3.735 3.735 3.884 -0.149 RESID 117 (L): CA 57.642 57.642 58.172 -0.531 RESID 117 (L): CB 41.196 41.196 41.353 -0.157 RESID 118 (K): N 119.753 119.753 119.698 0.055 RESID 118 (K): HA 4.260 4.260 4.166 0.094 RESID 118 (K): CA 59.008 59.008 59.574 -0.566 RESID 118 (K): CB 32.072 32.072 32.249 -0.177 RESID 119 (D): N 123.294 123.294 119.428 3.866 RESID 119 (D): HA 4.318 4.318 4.474 -0.156 RESID 119 (D): CA 57.456 57.456 56.492 0.964 RESID 119 (D): CB 39.937 39.937 40.915 -0.978 RESID 120 (L): N 116.265 116.265 117.619 -1.354 RESID 120 (L): HA 4.339 4.339 4.233 0.106 RESID 120 (L): CA 54.787 54.787 55.213 -0.426 RESID 120 (L): CB 42.807 42.807 42.193 0.614 RESID 121 (G): N 107.679 107.679 105.354 2.325 RESID 121 (G): CA 46.536 46.536 46.139 0.397 RESID 122 (V): N 106.458 106.458 113.023 -6.565 RESID 122 (V): HA 4.736 4.736 4.412 0.324 RESID 122 (V): CA 59.678 59.678 61.730 -2.052 RESID 122 (V): CB 33.131 33.131 32.336 0.795 RESID 123 (E): N 123.570 123.570 123.470 0.100 RESID 123 (E): HA 3.903 3.903 4.256 -0.353 RESID 123 (E): CA 59.787 59.787 59.802 -0.015 RESID 123 (E): CB 28.359 28.359 27.933 0.426 RESID 124 (S): N 111.925 111.925 114.826 -2.901 RESID 124 (S): HA 4.054 4.054 4.127 -0.073 RESID 124 (S): CA 59.945 59.945 60.555 -0.610 RESID 124 (S): CB 62.342 62.342 62.667 -0.325 RESID 125 (Y): N 116.799 116.799 117.382 -0.583 RESID 125 (Y): HA 3.901 3.901 3.996 -0.095 RESID 125 (Y): CA 59.927 59.927 59.933 -0.006 RESID 125 (Y): CB 37.344 37.344 38.043 -0.699 RESID 126 (F): N 114.900 114.900 115.569 -0.669 RESID 126 (F): HA 4.437 4.437 4.899 -0.462 RESID 126 (F): CA 56.868 56.868 56.005 0.863 RESID 126 (F): CB 40.104 40.104 38.411 1.692 RESID 127 (T): N 123.007 123.007 119.121 3.886 RESID 127 (T): HA 3.890 3.890 4.059 -0.169 RESID 127 (T): CA 66.202 66.202 65.602 0.600 RESID 127 (T): CB 69.043 69.043 69.223 -0.180 RESID 128 (E): N 116.250 116.250 118.678 -2.428 RESID 128 (E): HA 4.632 4.632 4.810 -0.178 RESID 128 (E): CA 57.061 57.061 55.435 1.626 RESID 128 (E): CB 32.666 32.666 33.468 -0.801 RESID 129 (I): N 127.170 127.170 121.296 5.874 RESID 129 (I): HA 4.182 4.182 4.806 -0.624 RESID 129 (I): CA 61.410 61.410 60.482 0.928 RESID 129 (I): CB 39.038 39.038 40.459 -1.421 RESID 130 (L): N 128.197 128.197 127.584 0.613 RESID 130 (L): HA 5.085 5.085 4.736 0.349 RESID 130 (L): CA 53.385 53.385 54.677 -1.292 RESID 130 (L): CB 44.029 44.029 43.918 0.111 RESID 131 (T): N 113.134 113.134 109.279 3.855 RESID 131 (T): HA 5.450 5.450 4.781 0.669 RESID 131 (T): CA 59.538 59.538 60.109 -0.571 RESID 131 (T): CB 71.719 71.719 71.220 0.499 RESID 132 (S): N 117.025 117.025 116.462 0.563 RESID 132 (S): HA 4.563 4.563 4.221 0.342 RESID 132 (S): CA 60.584 60.584 60.062 0.522 RESID 132 (S): CB 62.613 62.613 62.599 0.014 RESID 133 (Q): N 119.901 119.901 119.304 0.597 RESID 133 (Q): HA 4.420 4.420 4.107 0.313 RESID 133 (Q): CA 55.509 55.509 57.710 -2.201 RESID 133 (Q): CB 29.113 29.113 28.296 0.817 RESID 134 (S): N 115.961 115.961 114.477 1.484 RESID 134 (S): HA 4.290 4.290 3.839 0.451 RESID 134 (S): CA 60.999 60.999 59.836 1.163 RESID 134 (S): CB 63.306 63.306 63.137 0.169 RESID 135 (G): N 106.469 106.469 110.330 -3.861 RESID 135 (G): CA 45.304 45.304 44.897 0.407 RESID 136 (F): N 119.126 119.126 120.149 -1.023 RESID 136 (F): HA 4.720 4.720 4.406 0.314 RESID 136 (F): CA 56.865 56.865 57.347 -0.482 RESID 136 (F): CB 40.494 40.494 39.689 0.805 RESID 137 (V): N 123.508 123.508 116.509 6.999 RESID 137 (V): HA 3.781 3.781 4.120 -0.339 RESID 137 (V): CA 63.511 63.511 62.219 1.292 RESID 137 (V): CB 31.403 31.403 32.332 -0.929 RESID 138 (R): N 125.266 125.266 120.629 4.637 RESID 138 (R): HA 4.088 4.088 4.237 -0.149 RESID 138 (R): CA 56.883 56.883 56.070 0.813 RESID 138 (R): CB 31.299 31.299 30.855 0.444 RESID 140 (P): HA 4.171 4.171 4.243 -0.072 RESID 140 (P): CA 63.902 63.902 64.016 -0.114 RESID 140 (P): CB 32.508 32.508 32.025 0.483 RESID 141 (S): N 122.628 122.628 113.702 8.926 RESID 141 (S): HA 4.647 4.647 4.407 0.240 RESID 141 (S): CA 57.046 57.046 57.635 -0.589 RESID 141 (S): CB 63.590 63.590 63.115 0.475 RESID 142 (P): HA 4.530 4.530 4.381 0.149 RESID 142 (P): CA 63.582 63.582 64.615 -1.033 RESID 142 (P): CB 33.353 33.353 31.968 1.385 RESID 143 (E): N 122.858 122.858 119.995 2.863 RESID 143 (E): HA 3.756 3.756 3.850 -0.094 RESID 143 (E): CA 61.767 61.767 59.403 2.364 RESID 143 (E): CB 30.363 30.363 27.786 2.577 RESID 144 (A): N 119.464 119.464 120.392 -0.928 RESID 144 (A): HA 2.565 2.565 3.422 -0.857 RESID 144 (A): CA 54.814 54.814 54.062 0.752 RESID 144 (A): CB 18.091 18.091 17.560 0.531 RESID 145 (A): N 115.442 115.442 122.228 -6.786 RESID 145 (A): HA 3.714 3.714 3.871 -0.157 RESID 145 (A): CA 55.010 55.010 54.777 0.233 RESID 145 (A): CB 17.786 17.786 18.175 -0.389 RESID 146 (T): N 114.397 114.397 116.310 -1.913 RESID 146 (T): HA 3.557 3.557 3.828 -0.271 RESID 146 (T): CA 66.495 66.495 67.650 -1.155 RESID 146 (T): CB 68.300 68.300 68.398 -0.098 RESID 147 (Y): N 119.928 119.928 122.249 -2.321 RESID 147 (Y): HA 4.234 4.234 4.017 0.217 RESID 147 (Y): CA 60.170 60.170 61.992 -1.822 RESID 147 (Y): CB 37.540 37.540 38.229 -0.689 RESID 148 (L): N 120.501 120.501 117.849 2.652 RESID 148 (L): HA 3.527 3.527 3.605 -0.078 RESID 148 (L): CA 57.700 57.700 57.048 0.652 RESID 148 (L): CB 42.129 42.129 41.549 0.580 RESID 149 (L): N 117.961 117.961 119.979 -2.018 RESID 149 (L): HA 3.523 3.523 3.843 -0.320 RESID 149 (L): CA 58.605 58.605 58.069 0.536 RESID 149 (L): CB 41.636 41.636 41.520 0.117 RESID 150 (D): N 115.806 115.806 117.341 -1.535 RESID 150 (D): HA 4.273 4.273 4.364 -0.091 RESID 150 (D): CA 56.308 56.308 56.624 -0.316 RESID 150 (D): CB 41.280 41.280 40.745 0.535 RESID 151 (K): N 120.627 120.627 118.035 2.592 RESID 151 (K): HA 3.548 3.548 3.902 -0.354 RESID 151 (K): CA 59.473 59.473 58.298 1.175 RESID 151 (K): CB 32.847 32.847 32.664 0.183 RESID 152 (Y): N 111.882 111.882 117.107 -5.225 RESID 152 (Y): HA 4.338 4.338 4.535 -0.197 RESID 152 (Y): CA 58.205 58.205 57.535 0.671 RESID 152 (Y): CB 37.017 37.017 40.647 -3.630 RESID 153 (Q): N 117.831 117.831 116.535 1.296 RESID 153 (Q): HA 3.935 3.935 3.946 -0.011 RESID 153 (Q): CA 56.255 56.255 56.513 -0.258 RESID 153 (Q): CB 25.780 25.780 25.578 0.202 RESID 154 (L): N 117.373 117.373 119.829 -2.456 RESID 154 (L): HA 4.148 4.148 4.574 -0.426 RESID 154 (L): CA 53.615 53.615 53.498 0.117 RESID 154 (L): CB 41.724 41.724 43.530 -1.806 RESID 155 (N): N 118.564 118.564 118.697 -0.133 RESID 155 (N): HA 4.881 4.881 4.870 0.011 RESID 155 (N): CA 51.682 51.682 52.625 -0.943 RESID 155 (N): CB 40.198 40.198 39.976 0.222 RESID 156 (S): N 127.297 127.297 121.914 5.383 RESID 156 (S): HA 3.732 3.732 4.078 -0.346 RESID 156 (S): CA 62.952 62.952 61.761 1.191 RESID 156 (S): CB 62.077 62.077 62.792 -0.715 RESID 157 (D): N 117.391 117.391 119.789 -2.398 RESID 157 (D): HA 4.421 4.421 4.545 -0.124 RESID 157 (D): CA 55.867 55.867 54.919 0.948 RESID 157 (D): CB 40.399 40.399 40.771 -0.372 RESID 158 (N): N 114.852 114.852 115.775 -0.923 RESID 158 (N): HA 5.069 5.069 5.122 -0.053 RESID 158 (N): CA 51.617 51.617 52.529 -0.912 RESID 158 (N): CB 40.756 40.756 40.348 0.408 RESID 159 (T): N 117.228 117.228 116.209 1.019 RESID 159 (T): HA 5.324 5.324 5.354 -0.030 RESID 159 (T): CA 62.577 62.577 60.788 1.789 RESID 159 (T): CB 69.772 69.772 71.112 -1.341 RESID 160 (Y): N 124.030 124.030 125.163 -1.133 RESID 160 (Y): HA 4.612 4.612 4.998 -0.386 RESID 160 (Y): CA 55.231 55.231 56.865 -1.634 RESID 160 (Y): CB 40.746 40.746 41.443 -0.697 RESID 161 (Y): N 124.249 124.249 124.390 -0.141 RESID 161 (Y): HA 5.806 5.806 5.081 0.725 RESID 161 (Y): CA 56.462 56.462 55.275 1.187 RESID 161 (Y): CB 40.141 40.141 41.233 -1.092 RESID 162 (I): N 131.645 131.645 123.738 7.907 RESID 162 (I): HA 4.972 4.972 4.490 0.482 RESID 162 (I): CA 60.034 60.034 60.450 -0.416 RESID 162 (I): CB 37.221 37.221 38.345 -1.124 RESID 163 (G): N 109.681 109.681 112.935 -3.254 RESID 163 (G): CA 45.523 45.523 44.663 0.860 RESID 164 (D): N 113.822 113.822 119.992 -6.170 RESID 164 (D): HA 5.064 5.064 4.488 0.576 RESID 164 (D): CA 53.345 53.345 55.234 -1.889 RESID 164 (D): CB 41.876 41.876 39.507 2.369 RESID 165 (R): N 119.576 119.576 117.475 2.101 RESID 165 (R): HA 5.091 5.091 4.680 0.411 RESID 165 (R): CA 54.305 54.305 54.814 -0.509 RESID 165 (R): CB 34.387 34.387 33.140 1.247 RESID 166 (T): N 120.316 120.316 115.538 4.778 RESID 166 (T): HA 3.715 3.715 4.357 -0.642 RESID 166 (T): CA 66.995 66.995 64.535 2.460 RESID 166 (T): CB 67.943 67.943 68.888 -0.945 RESID 167 (L): N 120.408 120.408 122.934 -2.526 RESID 167 (L): HA 4.106 4.106 4.092 0.014 RESID 167 (L): CA 57.541 57.541 57.603 -0.062 RESID 167 (L): CB 42.120 42.120 40.894 1.226 RESID 168 (D): N 118.800 118.800 118.168 0.632 RESID 168 (D): HA 4.431 4.431 4.665 -0.234 RESID 168 (D): CA 57.240 57.240 58.300 -1.060 RESID 168 (D): CB 40.862 40.862 40.595 0.267 RESID 169 (V): N 119.820 119.820 113.735 6.085 RESID 169 (V): HA 3.620 3.620 3.900 -0.280 RESID 169 (V): CA 65.980 65.980 65.001 0.979 RESID 169 (V): CB 31.171 31.171 31.211 -0.040 RESID 170 (E): N 118.557 118.557 119.785 -1.228 RESID 170 (E): HA 3.749 3.749 4.174 -0.425 RESID 170 (E): CA 59.353 59.353 58.299 1.054 RESID 170 (E): CB 29.208 29.208 29.649 -0.441 RESID 171 (F): N 119.706 119.706 120.099 -0.393 RESID 171 (F): HA 4.400 4.400 4.530 -0.130 RESID 171 (F): CA 59.306 59.306 59.927 -0.621 RESID 171 (F): CB 39.393 39.393 40.418 -1.025 RESID 172 (A): N 123.752 123.752 122.801 0.951 RESID 172 (A): HA 3.343 3.343 3.498 -0.155 RESID 172 (A): CA 54.638 54.638 55.646 -1.008 RESID 172 (A): CB 18.505 18.505 17.839 0.666 RESID 173 (Q): N 118.543 118.543 117.046 1.497 RESID 173 (Q): HA 3.263 3.263 3.635 -0.372 RESID 173 (Q): CA 58.850 58.850 58.954 -0.104 RESID 173 (Q): CB 27.690 27.690 28.562 -0.872 RESID 174 (N): N 118.639 118.639 116.392 2.247 RESID 174 (N): HA 4.259 4.259 4.474 -0.215 RESID 174 (N): CA 54.632 54.632 55.433 -0.801 RESID 174 (N): CB 37.060 37.060 38.306 -1.246 RESID 175 (S): N 113.373 113.373 114.205 -0.832 RESID 175 (S): HA 4.065 4.065 4.194 -0.129 RESID 175 (S): CA 58.692 58.692 60.556 -1.864 RESID 175 (S): CB 63.575 63.575 63.856 -0.281 RESID 176 (G): N 109.599 109.599 109.760 -0.161 RESID 176 (G): CA 45.692 45.692 45.243 0.449 RESID 177 (I): N 110.604 110.604 113.531 -2.927 RESID 177 (I): HA 5.041 5.041 4.895 0.146 RESID 177 (I): CA 58.893 58.893 58.776 0.117 RESID 177 (I): CB 38.635 38.635 41.354 -2.719 RESID 178 (Q): N 117.813 117.813 117.346 0.467 RESID 178 (Q): HA 4.319 4.319 5.036 -0.717 RESID 178 (Q): CA 54.267 54.267 53.732 0.535 RESID 178 (Q): CB 31.266 31.266 31.087 0.179 RESID 179 (S): N 113.682 113.682 114.558 -0.876 RESID 179 (S): HA 5.601 5.601 5.336 0.265 RESID 179 (S): CA 55.517 55.517 57.295 -1.778 RESID 179 (S): CB 64.547 64.547 67.019 -2.472 RESID 180 (I): N 130.824 130.824 122.419 8.405 RESID 180 (I): HA 4.904 4.904 4.608 0.296 RESID 180 (I): CA 60.730 60.730 60.392 0.338 RESID 180 (I): CB 39.280 39.280 38.622 0.658 RESID 181 (N): N 125.980 125.980 124.604 1.376 RESID 181 (N): HA 5.671 5.671 5.104 0.567 RESID 181 (N): CA 51.075 51.075 51.105 -0.030 RESID 181 (N): CB 43.432 43.432 39.942 3.490 RESID 182 (F): N 123.613 123.613 120.254 3.359 RESID 182 (F): HA 5.109 5.109 4.454 0.655 RESID 182 (F): CA 59.022 59.022 61.615 -2.593 RESID 182 (F): CB 40.331 40.331 39.297 1.034 RESID 183 (L): N 122.398 122.398 112.260 10.138 RESID 183 (L): HA 4.400 4.400 4.770 -0.370 RESID 183 (L): CA 53.821 53.821 52.713 1.108 RESID 183 (L): CB 42.719 42.719 43.875 -1.156 RESID 184 (E): N 116.574 116.574 119.625 -3.051 RESID 184 (E): HA 3.940 3.940 4.296 -0.356 RESID 184 (E): CA 55.430 55.430 56.729 -1.299 RESID 184 (E): CB 30.780 30.780 30.374 0.406 RESID 185 (S): N 114.820 114.820 113.712 1.108 RESID 185 (S): HA 4.601 4.601 4.812 -0.211 RESID 185 (S): CA 56.629 56.629 57.913 -1.284 RESID 185 (S): CB 64.665 64.665 65.955 -1.290 RESID 186 (T): N 115.455 115.455 116.009 -0.554 RESID 186 (T): HA 4.152 4.152 4.320 -0.168 RESID 186 (T): CA 62.539 62.539 62.265 0.274 RESID 186 (T): CB 68.705 68.705 67.931 0.774 RESID 187 (Y): N 123.322 123.322 122.902 0.420 RESID 187 (Y): HA 4.615 4.615 4.572 0.043 RESID 187 (Y): CA 56.240 56.240 57.192 -0.952 RESID 187 (Y): CB 37.176 37.176 41.755 -4.579 RESID 188 (E): N 133.693 133.693 126.190 7.503 RESID 188 (E): HA 3.800 3.800 3.994 -0.194 RESID 188 (E): CA 58.389 58.389 57.440 0.949 RESID 188 (E): CB 28.479 28.479 29.299 -0.820 RESID 189 (G): CA 45.383 45.383 44.083 1.300 RESID 190 (N): N 117.760 117.760 119.120 -1.360 RESID 190 (N): HA 5.371 5.371 5.216 0.155 RESID 190 (N): CA 52.942 52.942 51.533 1.409 RESID 190 (N): CB 42.010 42.010 39.856 2.154 RESID 191 (H): N 125.920 125.920 126.306 -0.386 RESID 191 (H): HA 4.436 4.436 4.686 -0.250 RESID 191 (H): CA 54.051 54.051 56.223 -2.172 RESID 191 (H): CB 28.771 28.771 30.026 -1.255 RESID 192 (R): N 125.626 125.626 124.710 0.916 RESID 192 (R): HA 5.029 5.029 4.791 0.238 RESID 192 (R): CA 55.781 55.781 56.888 -1.107 RESID 192 (R): CB 30.357 30.357 31.092 -0.735 RESID 193 (I): N 120.996 120.996 115.968 5.028 RESID 193 (I): HA 4.508 4.508 4.786 -0.278 RESID 193 (I): CA 59.286 59.286 58.101 1.185 RESID 193 (I): CB 41.468 41.468 41.903 -0.435 RESID 194 (Q): N 116.823 116.823 120.179 -3.356 RESID 194 (Q): HA 4.619 4.619 4.686 -0.067 RESID 194 (Q): CA 55.862 55.862 55.996 -0.134 RESID 194 (Q): CB 30.379 30.379 29.949 0.430 RESID 195 (A): N 121.893 121.893 121.903 -0.010 RESID 195 (A): HA 4.649 4.649 4.746 -0.097 RESID 195 (A): CA 50.744 50.744 51.378 -0.634 RESID 195 (A): CB 21.711 21.711 20.816 0.895 RESID 196 (L): N 122.418 122.418 120.897 1.521 RESID 196 (L): HA 3.931 3.931 4.165 -0.234 RESID 196 (L): CA 58.151 58.151 57.199 0.952 RESID 196 (L): CB 40.945 40.945 40.841 0.104 RESID 197 (A): N 117.953 117.953 121.275 -3.322 RESID 197 (A): HA 3.933 3.933 3.922 0.011 RESID 197 (A): CA 53.997 53.997 54.952 -0.955 RESID 197 (A): CB 18.263 18.263 17.993 0.270 RESID 198 (D): N 115.994 115.994 118.750 -2.756 RESID 198 (D): HA 4.177 4.177 4.347 -0.170 RESID 198 (D): CA 55.874 55.874 56.082 -0.208 RESID 198 (D): CB 41.095 41.095 40.381 0.714 RESID 199 (I): N 120.350 120.350 118.679 1.671 RESID 199 (I): HA 3.184 3.184 3.519 -0.335 RESID 199 (I): CA 66.489 66.489 64.940 1.549 RESID 199 (I): CB 37.038 37.038 37.821 -0.783 RESID 200 (S): N 111.475 111.475 115.111 -3.636 RESID 200 (S): HA 2.845 2.845 2.811 0.034 RESID 200 (S): CA 60.718 60.718 60.559 0.159 RESID 200 (S): CB 60.653 60.653 62.050 -1.397 RESID 201 (R): N 119.614 119.614 121.836 -2.222 RESID 201 (R): HA 3.981 3.981 4.196 -0.215 RESID 201 (R): CA 57.621 57.621 58.689 -1.068 RESID 201 (R): CB 29.644 29.644 29.723 -0.079 RESID 202 (I): N 119.347 119.347 119.750 -0.403 RESID 202 (I): HA 3.388 3.388 3.527 -0.139 RESID 202 (I): CA 64.107 64.107 64.612 -0.505 RESID 202 (I): CB 37.519 37.519 37.492 0.027 RESID 203 (F): N 115.479 115.479 114.672 0.807 RESID 203 (F): HA 4.260 4.260 4.460 -0.200 RESID 203 (F): CA 58.686 58.686 58.478 0.208 RESID 203 (F): CB 40.070 40.070 37.721 2.349 RESID 204 (E): N 120.316 120.316 116.532 3.784 RESID 204 (E): HA 4.385 4.385 4.631 -0.246 RESID 204 (E): CA 56.706 56.706 56.483 0.223 RESID 204 (E): CB 30.363 30.363 31.409 -1.046 RESID 205 (T): N 114.855 114.855 113.899 0.956 RESID 205 (T): HA 4.308 4.308 4.443 -0.135 RESID 205 (T): CA 61.673 61.673 62.299 -0.626 RESID 205 (T): CB 69.606 69.606 69.770 -0.164 N HA C CA CB H RESID 3 (K): 0.141 0.039 ----- -0.882 0.691 ----- RESID 4 (T): 3.564 -0.206 ----- 0.926 -0.776 ----- RESID 5 (A): -0.098 0.281 ----- -0.327 1.555 ----- RESID 6 (F): 1.495 -0.221 ----- -3.798 -2.937 ----- RESID 7 (I): 3.465 -0.571 ----- -0.902 -2.160 ----- RESID 8 (W): 0.439 -1.238 ----- 2.137 -2.474 ----- RESID 9 (D): 2.293 -0.152 ----- 0.393 -2.362 ----- RESID 10 (L): ----- ----- ----- ----- 1.685 ----- RESID 11 (D): ----- -0.340 ----- 2.453 -0.772 ----- RESID 12 (G): 9.087 ----- ----- 0.854 ----- ----- RESID 13 (T): -0.856 0.020 ----- -0.847 -0.744 ----- RESID 14 (L): -4.210 -0.295 ----- 1.357 2.469 ----- RESID 15 (L): 0.631 -0.376 ----- 0.136 -1.440 ----- RESID 16 (D): 4.013 0.180 ----- -0.971 -1.347 ----- RESID 17 (S): -1.032 0.385 ----- -1.604 0.764 ----- RESID 18 (Y): 0.418 0.057 ----- 1.482 -0.854 ----- RESID 19 (E): -0.930 0.071 ----- 0.157 -0.853 ----- RESID 20 (A): 1.305 -0.182 ----- 0.002 -0.103 ----- RESID 21 (I): 0.304 -0.047 ----- -0.929 0.370 ----- RESID 22 (L): 2.701 -0.172 ----- 0.693 -1.227 ----- RESID 23 (S): 1.052 -0.043 ----- 0.498 -0.325 ----- RESID 24 (G): -0.076 ----- ----- -0.453 ----- ----- RESID 25 (I): 4.011 -0.343 ----- -0.089 -0.714 ----- RESID 26 (E): 1.798 -0.252 ----- 0.383 0.320 ----- RESID 27 (E): -0.176 -0.117 ----- 0.251 0.166 ----- RESID 28 (T): 0.700 -0.341 ----- 0.283 -0.998 ----- RESID 29 (F): 1.114 0.037 ----- -1.034 -3.266 ----- RESID 30 (A): 1.153 0.073 ----- 0.057 -0.624 ----- RESID 31 (Q): -1.373 -0.236 ----- 0.110 -1.148 ----- RESID 32 (F): -1.356 -0.126 ----- 0.085 0.888 ----- RESID 33 (S): -0.661 -0.210 ----- -0.645 -1.143 ----- RESID 34 (I): -0.719 -0.326 ----- -1.197 0.760 ----- RESID 35 (P): ----- -0.264 ----- 1.027 0.361 ----- RESID 36 (Y): -0.548 0.072 ----- -1.712 1.618 ----- RESID 37 (D): 2.214 -0.276 ----- -1.086 -1.051 ----- RESID 38 (K): 0.254 -0.427 ----- 1.377 1.029 ----- RESID 39 (E): -3.890 -0.066 ----- -1.493 -0.269 ----- RESID 40 (K): 1.893 -0.106 ----- -0.155 0.462 ----- RESID 41 (V): 2.118 -0.061 ----- 0.526 -0.166 ----- RESID 42 (R): 0.757 -0.319 ----- 0.004 -0.057 ----- RESID 43 (E): -3.562 -0.192 ----- -0.493 0.234 ----- RESID 44 (F): 0.919 -0.199 ----- 0.679 0.182 ----- RESID 45 (I): -3.931 -0.155 ----- 0.402 0.559 ----- RESID 46 (F): 1.703 0.095 ----- -0.978 -0.695 ----- RESID 47 (K): 2.535 -0.202 ----- 1.340 -1.292 ----- RESID 48 (Y): 3.076 -0.023 ----- 0.400 -4.171 ----- RESID 49 (S): -4.197 0.046 ----- 1.647 0.667 ----- RESID 50 (V): ----- -0.113 ----- -0.007 -0.743 ----- RESID 51 (Q): 0.313 0.007 ----- 0.004 -0.872 ----- RESID 52 (D): -4.315 -0.095 ----- -0.062 0.138 ----- RESID 53 (L): 0.670 0.511 ----- -0.393 -0.661 ----- RESID 54 (L): -1.184 0.101 ----- -0.292 -1.649 ----- RESID 55 (V): -1.191 -0.056 ----- -0.055 0.527 ----- RESID 56 (R): 3.895 -0.137 ----- 0.945 0.638 ----- RESID 57 (V): -1.658 -0.295 ----- 2.320 -1.643 ----- RESID 58 (A): -1.208 -0.103 ----- -0.431 -0.507 ----- RESID 59 (E): 0.760 -0.099 ----- 0.496 -0.466 ----- RESID 60 (D): 1.175 -0.227 ----- 1.010 -0.434 ----- RESID 61 (R): -3.361 -0.193 ----- -0.058 -1.341 ----- RESID 62 (N): -0.162 -0.431 ----- 1.299 -1.773 ----- RESID 63 (L): -2.118 -0.127 ----- -0.802 1.494 ----- RESID 64 (D): 0.147 -0.244 ----- 0.224 -1.348 ----- RESID 65 (V): 5.391 -0.335 ----- 0.658 -0.272 ----- RESID 66 (E): -0.226 0.122 ----- -1.235 -0.377 ----- RESID 67 (V): 1.402 -0.171 ----- -0.318 0.652 ----- RESID 68 (L): -2.429 -0.096 ----- -0.162 0.677 ----- RESID 69 (N): -2.273 -0.118 ----- -0.321 0.592 ----- RESID 70 (Q): 1.675 -0.081 ----- 0.122 -0.393 ----- RESID 71 (V): 0.443 0.000 ----- -0.219 -0.188 ----- RESID 72 (R): 3.260 -0.249 ----- 1.135 -0.174 ----- RESID 73 (A): -0.036 -0.299 ----- 0.534 -1.235 ----- RESID 74 (Q): -2.424 -0.045 ----- -0.390 1.410 ----- RESID 75 (S): -2.076 -0.551 ----- 1.723 -2.070 ----- RESID 76 (L): 4.701 0.037 ----- -0.134 0.015 ----- RESID 77 (A): 2.720 -0.082 ----- 0.280 -0.243 ----- RESID 78 (E): 0.683 -0.282 ----- 0.485 -0.438 ----- RESID 79 (K): 1.936 -0.401 ----- 1.282 -0.725 ----- RESID 80 (N): -5.150 -0.088 ----- -0.608 1.036 ----- RESID 81 (A): 1.809 -0.571 ----- 0.923 -2.646 ----- RESID 82 (Q): 1.962 -0.342 ----- 0.562 -2.728 ----- RESID 83 (V): 7.181 -0.120 ----- 0.686 -1.346 ----- RESID 84 (V): -0.123 0.156 ----- -2.190 1.053 ----- RESID 85 (L): -2.568 0.226 ----- 0.642 -0.675 ----- RESID 86 (M): -2.913 -0.438 ----- 2.664 -0.807 ----- RESID 87 (P): ----- -0.041 ----- 0.144 1.025 ----- RESID 88 (G): 1.029 ----- ----- -0.059 ----- ----- RESID 89 (A): 0.721 -0.895 ----- 3.603 0.706 ----- RESID 90 (R): -2.682 -0.401 ----- 1.454 -0.733 ----- RESID 91 (E): -1.537 -0.204 ----- 0.846 -0.835 ----- RESID 92 (V): 1.233 0.329 ----- -0.449 -0.686 ----- RESID 93 (L): 2.035 0.246 ----- -0.008 1.704 ----- RESID 94 (A): -1.838 -0.272 ----- 0.091 0.083 ----- RESID 95 (W): -0.035 -0.079 ----- -0.688 -1.574 ----- RESID 96 (A): 5.443 -0.245 ----- 0.296 0.107 ----- RESID 97 (D): -0.915 -0.096 ----- 0.219 2.182 ----- RESID 98 (E): 0.520 -0.250 ----- -0.086 -0.394 ----- RESID 99 (S): 0.276 -0.177 ----- 0.228 -0.324 ----- RESID 100 (G): -0.012 ----- ----- 0.076 ----- ----- RESID 101 (I): 1.528 -0.638 ----- 0.125 0.974 ----- RESID 102 (Q): 2.293 -0.006 ----- -0.265 2.011 ----- RESID 103 (Q): -1.000 0.533 ----- 0.990 1.503 ----- RESID 104 (F): 2.242 -0.639 ----- -0.454 0.148 ----- RESID 105 (I): 3.424 0.166 ----- -1.099 0.025 ----- RESID 106 (Y): -3.562 0.583 ----- 0.356 -1.293 ----- RESID 107 (T): 4.475 0.177 ----- -1.746 -0.422 ----- RESID 108 (H): ----- ----- ----- ----- -1.726 ----- RESID 109 (K): 4.148 -0.021 ----- 0.633 1.103 ----- RESID 110 (G): -1.084 ----- ----- -0.055 ----- ----- RESID 111 (N): -2.777 -0.122 ----- -0.521 -1.289 ----- RESID 112 (N): 1.338 0.119 ----- -0.201 -2.308 ----- RESID 113 (A): -1.805 -0.286 ----- 0.625 0.394 ----- RESID 114 (F): -4.422 -0.381 ----- 0.802 0.276 ----- RESID 115 (T): -2.978 -0.223 ----- -1.667 0.068 ----- RESID 116 (I): -1.069 0.184 ----- -1.440 1.271 ----- RESID 117 (L): -3.290 -0.149 ----- -0.531 -0.157 ----- RESID 118 (K): 0.055 0.094 ----- -0.566 -0.177 ----- RESID 119 (D): 3.866 -0.156 ----- 0.964 -0.978 ----- RESID 120 (L): -1.354 0.106 ----- -0.426 0.614 ----- RESID 121 (G): 2.325 ----- ----- 0.397 ----- ----- RESID 122 (V): -6.565 0.324 ----- -2.052 0.795 ----- RESID 123 (E): 0.100 -0.353 ----- -0.015 0.426 ----- RESID 124 (S): -2.901 -0.073 ----- -0.610 -0.325 ----- RESID 125 (Y): -0.583 -0.095 ----- -0.006 -0.699 ----- RESID 126 (F): -0.669 -0.462 ----- 0.863 1.692 ----- RESID 127 (T): 3.886 -0.169 ----- 0.600 -0.180 ----- RESID 128 (E): -2.428 -0.178 ----- 1.626 -0.801 ----- RESID 129 (I): 5.874 -0.624 ----- 0.928 -1.421 ----- RESID 130 (L): 0.613 0.349 ----- -1.292 0.111 ----- RESID 131 (T): 3.855 0.669 ----- -0.571 0.499 ----- RESID 132 (S): 0.563 0.342 ----- 0.522 0.014 ----- RESID 133 (Q): 0.597 0.313 ----- -2.201 0.817 ----- RESID 134 (S): 1.484 0.451 ----- 1.163 0.169 ----- RESID 135 (G): -3.861 ----- ----- 0.407 ----- ----- RESID 136 (F): -1.023 0.314 ----- -0.482 0.805 ----- RESID 137 (V): 6.999 -0.339 ----- 1.292 -0.929 ----- RESID 138 (R): 4.637 -0.149 ----- 0.813 0.444 ----- RESID 140 (P): ----- -0.072 ----- -0.114 0.483 ----- RESID 141 (S): 8.926 0.240 ----- -0.589 0.475 ----- RESID 142 (P): ----- 0.149 ----- -1.033 1.385 ----- RESID 143 (E): 2.863 -0.094 ----- 2.364 2.577 ----- RESID 144 (A): -0.928 -0.857 ----- 0.752 0.531 ----- RESID 145 (A): -6.786 -0.157 ----- 0.233 -0.389 ----- RESID 146 (T): -1.913 -0.271 ----- -1.155 -0.098 ----- RESID 147 (Y): -2.321 0.217 ----- -1.822 -0.689 ----- RESID 148 (L): 2.652 -0.078 ----- 0.652 0.580 ----- RESID 149 (L): -2.018 -0.320 ----- 0.536 0.117 ----- RESID 150 (D): -1.535 -0.091 ----- -0.316 0.535 ----- RESID 151 (K): 2.592 -0.354 ----- 1.175 0.183 ----- RESID 152 (Y): -5.225 -0.197 ----- 0.671 -3.630 ----- RESID 153 (Q): 1.296 -0.011 ----- -0.258 0.202 ----- RESID 154 (L): -2.456 -0.426 ----- 0.117 -1.806 ----- RESID 155 (N): -0.133 0.011 ----- -0.943 0.222 ----- RESID 156 (S): 5.383 -0.346 ----- 1.191 -0.715 ----- RESID 157 (D): -2.398 -0.124 ----- 0.948 -0.372 ----- RESID 158 (N): -0.923 -0.053 ----- -0.912 0.408 ----- RESID 159 (T): 1.019 -0.030 ----- 1.789 -1.341 ----- RESID 160 (Y): -1.133 -0.386 ----- -1.634 -0.697 ----- RESID 161 (Y): -0.141 0.725 ----- 1.187 -1.092 ----- RESID 162 (I): 7.907 0.482 ----- -0.416 -1.124 ----- RESID 163 (G): -3.254 ----- ----- 0.860 ----- ----- RESID 164 (D): -6.170 0.576 ----- -1.889 2.369 ----- RESID 165 (R): 2.101 0.411 ----- -0.509 1.247 ----- RESID 166 (T): 4.778 -0.642 ----- 2.460 -0.945 ----- RESID 167 (L): -2.526 0.014 ----- -0.062 1.226 ----- RESID 168 (D): 0.632 -0.234 ----- -1.060 0.267 ----- RESID 169 (V): 6.085 -0.280 ----- 0.979 -0.040 ----- RESID 170 (E): -1.228 -0.425 ----- 1.054 -0.441 ----- RESID 171 (F): -0.393 -0.130 ----- -0.621 -1.025 ----- RESID 172 (A): 0.951 -0.155 ----- -1.008 0.666 ----- RESID 173 (Q): 1.497 -0.372 ----- -0.104 -0.872 ----- RESID 174 (N): 2.247 -0.215 ----- -0.801 -1.246 ----- RESID 175 (S): -0.832 -0.129 ----- -1.864 -0.281 ----- RESID 176 (G): -0.161 ----- ----- 0.449 ----- ----- RESID 177 (I): -2.927 0.146 ----- 0.117 -2.719 ----- RESID 178 (Q): 0.467 -0.717 ----- 0.535 0.179 ----- RESID 179 (S): -0.876 0.265 ----- -1.778 -2.472 ----- RESID 180 (I): 8.405 0.296 ----- 0.338 0.658 ----- RESID 181 (N): 1.376 0.567 ----- -0.030 3.490 ----- RESID 182 (F): 3.359 0.655 ----- -2.593 1.034 ----- RESID 183 (L): 10.138 -0.370 ----- 1.108 -1.156 ----- RESID 184 (E): -3.051 -0.356 ----- -1.299 0.406 ----- RESID 185 (S): 1.108 -0.211 ----- -1.284 -1.290 ----- RESID 186 (T): -0.554 -0.168 ----- 0.274 0.774 ----- RESID 187 (Y): 0.420 0.043 ----- -0.952 -4.579 ----- RESID 188 (E): 7.503 -0.194 ----- 0.949 -0.820 ----- RESID 189 (G): ----- ----- ----- 1.300 ----- ----- RESID 190 (N): -1.360 0.155 ----- 1.409 2.154 ----- RESID 191 (H): -0.386 -0.250 ----- -2.172 -1.255 ----- RESID 192 (R): 0.916 0.238 ----- -1.107 -0.735 ----- RESID 193 (I): 5.028 -0.278 ----- 1.185 -0.435 ----- RESID 194 (Q): -3.356 -0.067 ----- -0.134 0.430 ----- RESID 195 (A): -0.010 -0.097 ----- -0.634 0.895 ----- RESID 196 (L): 1.521 -0.234 ----- 0.952 0.104 ----- RESID 197 (A): -3.322 0.011 ----- -0.955 0.270 ----- RESID 198 (D): -2.756 -0.170 ----- -0.208 0.714 ----- RESID 199 (I): 1.671 -0.335 ----- 1.549 -0.783 ----- RESID 200 (S): -3.636 0.034 ----- 0.159 -1.397 ----- RESID 201 (R): -2.222 -0.215 ----- -1.068 -0.079 ----- RESID 202 (I): -0.403 -0.139 ----- -0.505 0.027 ----- RESID 203 (F): 0.807 -0.200 ----- 0.208 2.349 ----- RESID 204 (E): 3.784 -0.246 ----- 0.223 -1.046 ----- RESID 205 (T): 0.956 -0.135 ----- -0.626 -0.164 ----- DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 194 Average Difference: -0.412 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 202 Average Difference: 0.100 +/- 0.298 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: 1.054 ppm Count: 201 Average Difference: -0.040 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 193 Average Difference: 0.226 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 122.642 -1.828 RESID 2 (Q): HA 4.247 4.247 4.288 -0.041 RESID 2 (Q): CA 55.830 55.830 56.504 -0.674 RESID 2 (Q): CB 29.136 29.136 30.166 -1.030 RESID 3 (K): N 122.403 122.403 122.731 -0.328 RESID 3 (K): HA 4.184 4.184 4.067 0.117 RESID 3 (K): CA 56.803 56.803 57.548 -0.745 RESID 3 (K): CB 32.088 32.088 31.428 0.660 RESID 4 (T): N 122.564 122.564 118.683 3.881 RESID 4 (T): HA 5.060 5.060 5.094 -0.034 RESID 4 (T): CA 62.390 62.390 61.547 0.843 RESID 4 (T): CB 70.750 70.750 71.442 -0.692 RESID 5 (A): N 127.062 127.062 126.645 0.417 RESID 5 (A): HA 5.577 5.577 5.333 0.244 RESID 5 (A): CA 50.324 50.324 50.801 -0.477 RESID 5 (A): CB 24.441 24.441 22.913 1.528 RESID 6 (F): N 121.363 121.363 119.611 1.752 RESID 6 (F): HA 5.576 5.576 5.211 0.365 RESID 6 (F): CA 51.706 51.706 56.241 -4.535 RESID 6 (F): CB 41.224 41.224 44.068 -2.844 RESID 7 (I): N 123.065 123.065 119.638 3.427 RESID 7 (I): HA 4.560 4.560 5.003 -0.443 RESID 7 (I): CA 59.953 59.953 60.766 -0.812 RESID 7 (I): CB 39.488 39.488 41.818 -2.330 RESID 8 (W): N 127.163 127.163 126.431 0.732 RESID 8 (W): HA 4.349 4.349 5.492 -1.143 RESID 8 (W): CA 58.419 58.419 56.325 2.094 RESID 8 (W): CB 30.679 30.679 32.681 -2.002 RESID 9 (D): N 119.770 119.770 119.569 0.201 RESID 9 (D): HA 5.008 5.008 4.986 0.022 RESID 9 (D): CA 52.650 52.650 54.336 -1.686 RESID 9 (D): CB 42.458 42.458 43.112 -0.654 RESID 10 (L): CB 44.069 44.069 43.873 0.196 RESID 11 (D): HA 4.170 4.170 4.426 -0.256 RESID 11 (D): CA 57.210 57.210 56.417 0.793 RESID 11 (D): CB 40.580 40.580 42.293 -1.713 RESID 12 (G): N 113.460 113.460 102.852 10.608 RESID 12 (G): CA 45.817 45.817 45.321 0.496 RESID 13 (T): N 114.900 114.900 114.437 0.463 RESID 13 (T): HA 4.280 4.280 4.548 -0.268 RESID 13 (T): CA 64.702 64.702 63.931 0.771 RESID 13 (T): CB 68.325 68.325 69.891 -1.567 RESID 14 (L): N 115.127 115.127 119.021 -3.894 RESID 14 (L): HA 4.319 4.319 4.350 -0.031 RESID 14 (L): CA 55.551 55.551 54.745 0.806 RESID 14 (L): CB 45.022 45.022 43.026 1.996 RESID 15 (L): N 114.497 114.497 115.291 -0.794 RESID 15 (L): HA 4.555 4.555 4.742 -0.187 RESID 15 (L): CA 52.747 52.747 53.465 -0.718 RESID 15 (L): CB 43.387 43.387 45.392 -2.005 RESID 16 (D): N 124.003 124.003 121.444 2.559 RESID 16 (D): HA 4.981 4.981 4.348 0.633 RESID 16 (D): CA 52.322 52.322 53.049 -0.727 RESID 16 (D): CB 39.475 39.475 40.821 -1.346 RESID 17 (S): N 114.347 114.347 115.474 -1.127 RESID 17 (S): HA 4.745 4.745 4.217 0.528 RESID 17 (S): CA 57.390 57.390 59.299 -1.909 RESID 17 (S): CB 63.756 63.756 62.298 1.458 RESID 18 (Y): N 122.052 122.052 121.087 0.965 RESID 18 (Y): HA 4.213 4.213 4.097 0.116 RESID 18 (Y): CA 63.037 63.037 61.009 2.028 RESID 18 (Y): CB 36.913 36.913 37.293 -0.380 RESID 19 (E): N 118.110 118.110 118.737 -0.627 RESID 19 (E): HA 4.022 4.022 3.961 0.061 RESID 19 (E): CA 59.617 59.617 59.449 0.168 RESID 19 (E): CB 28.225 28.225 29.076 -0.852 RESID 20 (A): N 123.891 123.891 118.793 5.098 RESID 20 (A): HA 3.855 3.855 4.237 -0.382 RESID 20 (A): CA 55.197 55.197 53.584 1.613 RESID 20 (A): CB 18.324 18.324 18.152 0.171 RESID 21 (I): N 119.273 119.273 118.040 1.233 RESID 21 (I): HA 3.585 3.585 4.011 -0.426 RESID 21 (I): CA 64.297 64.297 63.109 1.188 RESID 21 (I): CB 38.337 38.337 39.377 -1.040 RESID 22 (L): N 121.307 121.307 122.304 -0.997 RESID 22 (L): HA 3.875 3.875 3.915 -0.040 RESID 22 (L): CA 58.470 58.470 58.935 -0.465 RESID 22 (L): CB 39.871 39.871 41.709 -1.838 RESID 23 (S): N 116.237 116.237 113.391 2.846 RESID 23 (S): HA 4.085 4.085 4.194 -0.109 RESID 23 (S): CA 62.551 62.551 60.695 1.856 RESID 23 (S): CB 62.334 62.334 62.618 -0.284 RESID 24 (G): N 109.813 109.813 109.833 -0.020 RESID 24 (G): CA 46.744 46.744 46.204 0.540 RESID 25 (I): N 125.721 125.721 123.470 2.251 RESID 25 (I): HA 3.208 3.208 3.636 -0.428 RESID 25 (I): CA 65.163 65.163 64.382 0.781 RESID 25 (I): CB 36.781 36.781 37.665 -0.884 RESID 26 (E): N 122.409 122.409 119.839 2.570 RESID 26 (E): HA 2.424 2.424 2.685 -0.261 RESID 26 (E): CA 59.967 59.967 59.702 0.265 RESID 26 (E): CB 28.857 28.857 28.636 0.221 RESID 27 (E): N 118.448 118.448 117.953 0.495 RESID 27 (E): HA 3.916 3.916 4.087 -0.171 RESID 27 (E): CA 59.390 59.390 58.941 0.449 RESID 27 (E): CB 29.837 29.837 29.564 0.273 RESID 28 (T): N 117.810 117.810 117.231 0.579 RESID 28 (T): HA 3.778 3.778 4.152 -0.374 RESID 28 (T): CA 67.418 67.418 67.217 0.201 RESID 28 (T): CB 68.057 68.057 68.943 -0.886 RESID 29 (F): N 121.353 121.353 120.540 0.813 RESID 29 (F): HA 4.223 4.223 4.211 0.012 RESID 29 (F): CA 59.329 59.329 60.338 -1.009 RESID 29 (F): CB 34.988 34.988 38.267 -3.279 RESID 30 (A): N 121.612 121.612 121.423 0.189 RESID 30 (A): HA 4.190 4.190 4.060 0.130 RESID 30 (A): CA 55.066 55.066 55.387 -0.321 RESID 30 (A): CB 17.523 17.523 18.144 -0.621 RESID 31 (Q): N 117.110 117.110 118.168 -1.058 RESID 31 (Q): HA 3.850 3.850 4.092 -0.242 RESID 31 (Q): CA 58.169 58.169 58.097 0.072 RESID 31 (Q): CB 27.732 27.732 28.784 -1.052 RESID 32 (F): N 114.473 114.473 115.896 -1.423 RESID 32 (F): HA 4.551 4.551 4.637 -0.086 RESID 32 (F): CA 57.540 57.540 57.412 0.128 RESID 32 (F): CB 40.387 40.387 39.368 1.019 RESID 33 (S): N 113.652 113.652 114.862 -1.210 RESID 33 (S): HA 3.925 3.925 4.090 -0.165 RESID 33 (S): CA 58.846 58.846 59.482 -0.636 RESID 33 (S): CB 61.052 61.052 61.783 -0.731 RESID 34 (I): N 122.257 122.257 120.342 1.915 RESID 34 (I): HA 3.970 3.970 4.452 -0.482 RESID 34 (I): CA 58.227 58.227 58.132 0.095 RESID 34 (I): CB 39.020 39.020 39.183 -0.163 RESID 35 (P): HA 4.158 4.158 4.474 -0.316 RESID 35 (P): CA 63.986 63.986 62.885 1.101 RESID 35 (P): CB 31.901 31.901 31.749 0.152 RESID 36 (Y): N 125.280 125.280 125.532 -0.252 RESID 36 (Y): HA 4.652 4.652 4.472 0.180 RESID 36 (Y): CA 57.238 57.238 57.292 -0.054 RESID 36 (Y): CB 41.453 41.453 40.030 1.423 RESID 37 (D): N 130.120 130.120 122.219 7.901 RESID 37 (D): HA 4.441 4.441 4.512 -0.071 RESID 37 (D): CA 51.992 51.992 53.304 -1.312 RESID 37 (D): CB 42.016 42.016 41.001 1.015 RESID 38 (K): N 125.978 125.978 123.560 2.418 RESID 38 (K): HA 3.144 3.144 3.554 -0.410 RESID 38 (K): CA 60.355 60.355 59.572 0.783 RESID 38 (K): CB 33.554 33.554 32.594 0.960 RESID 39 (E): N 114.411 114.411 117.804 -3.393 RESID 39 (E): HA 3.944 3.944 4.129 -0.185 RESID 39 (E): CA 58.622 58.622 59.277 -0.655 RESID 39 (E): CB 28.674 28.674 29.014 -0.340 RESID 40 (K): N 120.252 120.252 119.908 0.344 RESID 40 (K): HA 4.037 4.037 4.128 -0.091 RESID 40 (K): CA 58.647 58.647 59.036 -0.389 RESID 40 (K): CB 32.272 32.272 32.161 0.111 RESID 41 (V): N 122.149 122.149 119.194 2.955 RESID 41 (V): HA 3.477 3.477 3.488 -0.011 RESID 41 (V): CA 67.209 67.209 67.340 -0.131 RESID 41 (V): CB 30.955 30.955 31.269 -0.314 RESID 42 (R): N 120.182 120.182 119.352 0.830 RESID 42 (R): HA 3.528 3.528 3.604 -0.076 RESID 42 (R): CA 60.002 60.002 59.791 0.211 RESID 42 (R): CB 29.920 29.920 29.561 0.359 RESID 43 (E): N 115.453 115.453 119.318 -3.865 RESID 43 (E): HA 3.850 3.850 4.241 -0.391 RESID 43 (E): CA 59.047 59.047 59.363 -0.316 RESID 43 (E): CB 29.688 29.688 29.317 0.371 RESID 44 (F): N 119.694 119.694 118.594 1.100 RESID 44 (F): HA 4.131 4.131 4.392 -0.261 RESID 44 (F): CA 62.113 62.113 61.529 0.584 RESID 44 (F): CB 39.815 39.815 39.859 -0.044 RESID 45 (I): N 113.389 113.389 117.659 -4.270 RESID 45 (I): HA 3.892 3.892 4.348 -0.456 RESID 45 (I): CA 64.764 64.764 64.256 0.508 RESID 45 (I): CB 37.783 37.783 37.580 0.203 RESID 46 (F): N 119.349 119.349 118.112 1.237 RESID 46 (F): HA 4.249 4.249 4.204 0.045 RESID 46 (F): CA 59.203 59.203 59.786 -0.583 RESID 46 (F): CB 38.529 38.529 38.658 -0.129 RESID 47 (K): N 119.458 119.458 116.682 2.776 RESID 47 (K): HA 3.793 3.793 4.150 -0.357 RESID 47 (K): CA 58.171 58.171 56.926 1.245 RESID 47 (K): CB 33.615 33.615 35.392 -1.777 RESID 48 (Y): N 119.211 119.211 115.601 3.610 RESID 48 (Y): HA 4.640 4.640 4.598 0.042 RESID 48 (Y): CA 56.263 56.263 56.402 -0.139 RESID 48 (Y): CB 36.947 36.947 40.994 -4.047 RESID 49 (S): N 110.613 110.613 115.793 -5.180 RESID 49 (S): HA 4.790 4.790 4.814 -0.024 RESID 49 (S): CA 57.955 57.955 57.140 0.815 RESID 49 (S): CB 65.271 65.271 64.418 0.853 RESID 50 (V): HA 3.689 3.689 3.714 -0.025 RESID 50 (V): CA 66.710 66.710 66.357 0.353 RESID 50 (V): CB 31.236 31.236 31.515 -0.279 RESID 51 (Q): N 120.020 120.020 119.154 0.866 RESID 51 (Q): HA 3.907 3.907 3.979 -0.072 RESID 51 (Q): CA 59.509 59.509 59.542 -0.034 RESID 51 (Q): CB 27.360 27.360 27.561 -0.201 RESID 52 (D): N 116.384 116.384 119.171 -2.787 RESID 52 (D): HA 4.307 4.307 4.505 -0.198 RESID 52 (D): CA 57.493 57.493 56.938 0.555 RESID 52 (D): CB 40.877 40.877 40.401 0.476 RESID 53 (L): N 121.833 121.833 122.321 -0.488 RESID 53 (L): HA 3.636 3.636 3.267 0.369 RESID 53 (L): CA 57.677 57.677 57.808 -0.131 RESID 53 (L): CB 40.864 40.864 41.408 -0.544 RESID 54 (L): N 117.282 117.282 118.845 -1.563 RESID 54 (L): HA 3.877 3.877 3.747 0.130 RESID 54 (L): CA 57.851 57.851 58.188 -0.337 RESID 54 (L): CB 40.004 40.004 41.428 -1.425 RESID 55 (V): N 118.307 118.307 119.053 -0.746 RESID 55 (V): HA 3.436 3.436 3.433 0.003 RESID 55 (V): CA 66.618 66.618 66.810 -0.192 RESID 55 (V): CB 31.999 31.999 31.496 0.503 RESID 56 (R): N 119.881 119.881 118.859 1.022 RESID 56 (R): HA 3.982 3.982 4.024 -0.042 RESID 56 (R): CA 58.609 58.609 58.039 0.570 RESID 56 (R): CB 29.933 29.933 29.124 0.809 RESID 57 (V): N 115.815 115.815 119.392 -3.577 RESID 57 (V): HA 3.730 3.730 3.753 -0.023 RESID 57 (V): CA 64.976 64.976 65.398 -0.422 RESID 57 (V): CB 31.216 31.216 31.482 -0.266 RESID 58 (A): N 122.132 122.132 122.454 -0.322 RESID 58 (A): HA 3.640 3.640 3.814 -0.174 RESID 58 (A): CA 55.345 55.345 55.292 0.053 RESID 58 (A): CB 17.556 17.556 17.704 -0.148 RESID 59 (E): N 117.496 117.496 118.870 -1.374 RESID 59 (E): HA 4.004 4.004 3.972 0.032 RESID 59 (E): CA 58.871 58.871 59.601 -0.730 RESID 59 (E): CB 29.244 29.244 29.503 -0.259 RESID 60 (D): N 118.807 118.807 120.543 -1.736 RESID 60 (D): HA 4.298 4.298 4.447 -0.149 RESID 60 (D): CA 56.881 56.881 56.516 0.365 RESID 60 (D): CB 41.121 41.121 41.038 0.083 RESID 61 (R): N 114.261 114.261 117.549 -3.288 RESID 61 (R): HA 4.312 4.312 4.462 -0.150 RESID 61 (R): CA 54.130 54.130 55.556 -1.427 RESID 61 (R): CB 29.993 29.993 30.697 -0.704 RESID 62 (N): N 117.542 117.542 113.435 4.107 RESID 62 (N): HA 4.329 4.329 4.326 0.003 RESID 62 (N): CA 54.228 54.228 54.507 -0.279 RESID 62 (N): CB 36.795 36.795 36.219 0.576 RESID 63 (L): N 117.915 117.915 119.505 -1.590 RESID 63 (L): HA 4.536 4.536 4.645 -0.109 RESID 63 (L): CA 52.588 52.588 53.563 -0.975 RESID 63 (L): CB 45.196 45.196 43.100 2.096 RESID 64 (D): N 120.276 120.276 120.130 0.146 RESID 64 (D): HA 4.585 4.585 4.880 -0.295 RESID 64 (D): CA 52.711 52.711 52.850 -0.139 RESID 64 (D): CB 41.699 41.699 43.177 -1.478 RESID 65 (V): N 128.221 128.221 124.192 4.029 RESID 65 (V): HA 3.408 3.408 3.708 -0.300 RESID 65 (V): CA 65.238 65.238 65.054 0.184 RESID 65 (V): CB 31.564 31.564 32.258 -0.694 RESID 66 (E): N 120.317 120.317 119.052 1.265 RESID 66 (E): HA 4.119 4.119 4.047 0.072 RESID 66 (E): CA 58.740 58.740 59.428 -0.688 RESID 66 (E): CB 28.611 28.611 29.228 -0.617 RESID 67 (V): N 120.128 120.128 119.666 0.462 RESID 67 (V): HA 3.704 3.704 3.795 -0.091 RESID 67 (V): CA 65.671 65.671 65.856 -0.185 RESID 67 (V): CB 31.416 31.416 31.816 -0.400 RESID 68 (L): N 118.223 118.223 120.163 -1.940 RESID 68 (L): HA 3.720 3.720 3.905 -0.185 RESID 68 (L): CA 58.337 58.337 58.096 0.241 RESID 68 (L): CB 41.701 41.701 41.164 0.537 RESID 69 (N): N 115.822 115.822 118.442 -2.620 RESID 69 (N): HA 4.258 4.258 4.362 -0.104 RESID 69 (N): CA 55.971 55.971 56.787 -0.816 RESID 69 (N): CB 38.425 38.425 38.305 0.120 RESID 70 (Q): N 121.411 121.411 119.136 2.275 RESID 70 (Q): HA 4.012 4.012 4.110 -0.098 RESID 70 (Q): CA 58.849 58.849 58.632 0.217 RESID 70 (Q): CB 28.149 28.149 28.515 -0.366 RESID 71 (V): N 120.434 120.434 119.892 0.542 RESID 71 (V): HA 3.613 3.613 3.760 -0.147 RESID 71 (V): CA 66.367 66.367 66.237 0.130 RESID 71 (V): CB 31.585 31.585 31.203 0.382 RESID 72 (R): N 122.174 122.174 120.157 2.017 RESID 72 (R): HA 3.834 3.834 4.064 -0.230 RESID 72 (R): CA 59.718 59.718 58.910 0.808 RESID 72 (R): CB 30.068 30.068 30.154 -0.086 RESID 73 (A): N 120.614 120.614 118.287 2.327 RESID 73 (A): HA 3.953 3.953 4.274 -0.321 RESID 73 (A): CA 54.381 54.381 53.216 1.165 RESID 73 (A): CB 18.135 18.135 19.425 -1.290 RESID 74 (Q): N 114.424 114.424 117.044 -2.620 RESID 74 (Q): HA 4.275 4.275 4.594 -0.319 RESID 74 (Q): CA 54.842 54.842 54.690 0.152 RESID 74 (Q): CB 28.863 28.863 29.282 -0.419 RESID 75 (S): N 113.737 113.737 115.780 -2.043 RESID 75 (S): HA 4.222 4.222 4.684 -0.462 RESID 75 (S): CA 58.931 58.931 57.110 1.821 RESID 75 (S): CB 63.641 63.641 65.171 -1.530 RESID 76 (L): N 132.236 132.236 122.584 9.652 RESID 76 (L): HA 4.049 4.049 4.462 -0.413 RESID 76 (L): CA 56.992 56.992 56.223 0.769 RESID 76 (L): CB 41.652 41.652 42.449 -0.797 RESID 77 (A): N 122.734 122.734 122.608 0.126 RESID 77 (A): HA 3.905 3.905 3.894 0.011 RESID 77 (A): CA 54.677 54.677 55.629 -0.952 RESID 77 (A): CB 18.300 18.300 18.059 0.241 RESID 78 (E): N 116.091 116.091 115.162 0.929 RESID 78 (E): HA 3.849 3.849 4.330 -0.481 RESID 78 (E): CA 58.714 58.714 57.969 0.744 RESID 78 (E): CB 29.120 29.120 28.916 0.204 RESID 79 (K): N 119.239 119.239 117.644 1.595 RESID 79 (K): HA 3.940 3.940 4.398 -0.458 RESID 79 (K): CA 58.657 58.657 56.997 1.660 RESID 79 (K): CB 32.541 32.541 33.523 -0.982 RESID 80 (N): N 114.534 114.534 117.344 -2.810 RESID 80 (N): HA 4.577 4.577 4.631 -0.054 RESID 80 (N): CA 52.937 52.937 54.642 -1.705 RESID 80 (N): CB 38.585 38.585 39.331 -0.746 RESID 81 (A): N 123.795 123.795 123.096 0.699 RESID 81 (A): HA 4.126 4.126 4.409 -0.283 RESID 81 (A): CA 52.384 52.384 52.001 0.383 RESID 81 (A): CB 19.065 19.065 19.768 -0.703 RESID 82 (Q): N 120.773 120.773 117.741 3.032 RESID 82 (Q): HA 4.246 4.246 4.533 -0.287 RESID 82 (Q): CA 55.792 55.792 54.804 0.988 RESID 82 (Q): CB 28.931 28.931 30.619 -1.688 RESID 83 (V): N 124.751 124.751 119.006 5.745 RESID 83 (V): HA 4.179 4.179 4.310 -0.131 RESID 83 (V): CA 61.998 61.998 60.708 1.290 RESID 83 (V): CB 33.163 33.163 34.301 -1.138 RESID 84 (V): N 117.432 117.432 120.681 -3.249 RESID 84 (V): HA 4.637 4.637 4.574 0.063 RESID 84 (V): CA 58.712 58.712 59.969 -1.257 RESID 84 (V): CB 35.158 35.158 34.003 1.155 RESID 85 (L): N 119.969 119.969 122.303 -2.334 RESID 85 (L): HA 4.584 4.584 4.383 0.201 RESID 85 (L): CA 54.538 54.538 55.308 -0.770 RESID 85 (L): CB 42.554 42.554 43.111 -0.557 RESID 86 (M): N 120.935 120.935 124.469 -3.534 RESID 86 (M): HA 4.493 4.493 4.909 -0.416 RESID 86 (M): CA 53.201 53.201 50.855 2.346 RESID 86 (M): CB 31.619 31.619 32.696 -1.077 RESID 87 (P): HA 4.343 4.343 4.339 0.004 RESID 87 (P): CA 64.058 64.058 63.967 0.091 RESID 87 (P): CB 31.414 31.414 32.567 -1.153 RESID 88 (G): N 113.384 113.384 109.784 3.600 RESID 88 (G): CA 45.567 45.567 45.448 0.119 RESID 89 (A): N 123.112 123.112 124.618 -1.506 RESID 89 (A): HA 3.863 3.863 4.132 -0.269 RESID 89 (A): CA 55.435 55.435 54.186 1.249 RESID 89 (A): CB 20.206 20.206 18.247 1.960 RESID 90 (R): N 116.517 116.517 118.179 -1.662 RESID 90 (R): HA 3.524 3.524 3.890 -0.366 RESID 90 (R): CA 60.278 60.278 58.274 2.004 RESID 90 (R): CB 29.361 29.361 29.545 -0.184 RESID 91 (E): N 117.674 117.674 119.834 -2.160 RESID 91 (E): HA 3.904 3.904 4.091 -0.187 RESID 91 (E): CA 60.710 60.710 59.766 0.944 RESID 91 (E): CB 28.357 28.357 29.165 -0.808 RESID 92 (V): N 121.435 121.435 121.052 0.383 RESID 92 (V): HA 4.231 4.231 3.888 0.343 RESID 92 (V): CA 65.955 65.955 65.904 0.051 RESID 92 (V): CB 31.110 31.110 31.795 -0.685 RESID 93 (L): N 122.574 122.574 120.174 2.400 RESID 93 (L): HA 3.958 3.958 3.763 0.195 RESID 93 (L): CA 58.084 58.084 57.602 0.482 RESID 93 (L): CB 40.955 40.955 39.509 1.446 RESID 94 (A): N 118.710 118.710 121.211 -2.501 RESID 94 (A): HA 3.922 3.922 4.184 -0.262 RESID 94 (A): CA 54.930 54.930 54.988 -0.058 RESID 94 (A): CB 18.285 18.285 18.286 -0.001 RESID 95 (W): N 121.304 121.304 121.564 -0.260 RESID 95 (W): HA 4.073 4.073 4.098 -0.025 RESID 95 (W): CA 61.147 61.147 61.954 -0.807 RESID 95 (W): CB 27.769 27.769 29.143 -1.375 RESID 96 (A): N 125.853 125.853 120.427 5.426 RESID 96 (A): HA 2.621 2.621 2.902 -0.281 RESID 96 (A): CA 54.953 54.953 54.674 0.279 RESID 96 (A): CB 17.740 17.740 17.478 0.262 RESID 97 (D): N 118.094 118.094 119.629 -1.535 RESID 97 (D): HA 4.162 4.162 4.217 -0.055 RESID 97 (D): CA 57.550 57.550 56.998 0.552 RESID 97 (D): CB 43.189 43.189 40.754 2.435 RESID 98 (E): N 120.130 120.130 116.962 3.168 RESID 98 (E): HA 3.828 3.828 4.080 -0.252 RESID 98 (E): CA 58.620 58.620 58.089 0.531 RESID 98 (E): CB 29.005 29.005 29.549 -0.544 RESID 99 (S): N 112.957 112.957 111.903 1.054 RESID 99 (S): HA 4.021 4.021 4.410 -0.389 RESID 99 (S): CA 58.908 58.908 57.829 1.079 RESID 99 (S): CB 62.867 62.867 63.998 -1.131 RESID 100 (G): N 108.185 108.185 108.741 -0.556 RESID 100 (G): CA 45.374 45.374 45.328 0.046 RESID 101 (I): N 123.259 123.259 121.359 1.900 RESID 101 (I): HA 3.415 3.415 3.925 -0.510 RESID 101 (I): CA 61.293 61.293 61.359 -0.066 RESID 101 (I): CB 37.746 37.746 36.716 1.030 RESID 102 (Q): N 128.828 128.828 126.307 2.521 RESID 102 (Q): HA 3.988 3.988 3.923 0.065 RESID 102 (Q): CA 56.172 56.172 55.861 0.311 RESID 102 (Q): CB 30.265 30.265 28.305 1.960 RESID 103 (Q): N 121.585 121.585 122.251 -0.666 RESID 103 (Q): HA 5.871 5.871 5.170 0.701 RESID 103 (Q): CA 55.881 55.881 54.610 1.271 RESID 103 (Q): CB 33.253 33.253 32.152 1.101 RESID 104 (F): N 120.327 120.327 117.737 2.590 RESID 104 (F): HA 5.377 5.377 5.541 -0.164 RESID 104 (F): CA 55.957 55.957 56.679 -0.723 RESID 104 (F): CB 44.324 44.324 44.029 0.295 RESID 105 (I): N 120.427 120.427 117.292 3.135 RESID 105 (I): HA 5.277 5.277 5.302 -0.025 RESID 105 (I): CA 59.076 59.076 60.059 -0.983 RESID 105 (I): CB 43.036 43.036 42.993 0.043 RESID 106 (Y): N 123.027 123.027 125.615 -2.588 RESID 106 (Y): HA 5.706 5.706 5.119 0.587 RESID 106 (Y): CA 56.801 56.801 56.819 -0.018 RESID 106 (Y): CB 38.800 38.800 42.324 -3.524 RESID 107 (T): N 124.164 124.164 118.732 5.432 RESID 107 (T): HA 4.737 4.737 4.289 0.448 RESID 107 (T): CA 57.450 57.450 60.486 -3.036 RESID 107 (T): CB 70.580 70.580 69.717 0.863 RESID 108 (H): CB 29.242 29.242 29.720 -0.478 RESID 109 (K): N 125.156 125.156 123.232 1.924 RESID 109 (K): HA 4.124 4.124 4.552 -0.428 RESID 109 (K): CA 57.887 57.887 55.688 2.199 RESID 109 (K): CB 33.884 33.884 34.565 -0.681 RESID 110 (G): N 107.585 107.585 109.835 -2.250 RESID 110 (G): CA 44.252 44.252 44.398 -0.146 RESID 111 (N): N 116.521 116.521 120.112 -3.591 RESID 111 (N): HA 4.577 4.577 4.763 -0.186 RESID 111 (N): CA 55.173 55.173 55.146 0.027 RESID 111 (N): CB 37.272 37.272 38.190 -0.918 RESID 112 (N): N 119.869 119.869 117.406 2.463 RESID 112 (N): HA 4.578 4.578 4.546 0.032 RESID 112 (N): CA 55.348 55.348 55.394 -0.046 RESID 112 (N): CB 35.821 35.821 37.447 -1.626 RESID 113 (A): N 120.951 120.951 123.149 -2.198 RESID 113 (A): HA 3.547 3.547 3.913 -0.366 RESID 113 (A): CA 55.663 55.663 54.968 0.695 RESID 113 (A): CB 18.456 18.456 17.981 0.475 RESID 114 (F): N 112.128 112.128 116.358 -4.230 RESID 114 (F): HA 3.822 3.822 4.232 -0.410 RESID 114 (F): CA 62.380 62.380 61.743 0.637 RESID 114 (F): CB 38.583 38.583 38.512 0.071 RESID 115 (T): N 114.082 114.082 116.671 -2.589 RESID 115 (T): HA 3.789 3.789 4.064 -0.275 RESID 115 (T): CA 65.689 65.689 66.477 -0.788 RESID 115 (T): CB 68.577 68.577 68.448 0.129 RESID 116 (I): N 121.065 121.065 122.539 -1.474 RESID 116 (I): HA 3.758 3.758 3.628 0.130 RESID 116 (I): CA 64.654 64.654 65.554 -0.900 RESID 116 (I): CB 38.977 38.977 37.573 1.404 RESID 117 (L): N 116.126 116.126 120.187 -4.061 RESID 117 (L): HA 3.735 3.735 4.044 -0.309 RESID 117 (L): CA 57.642 57.642 57.620 0.022 RESID 117 (L): CB 41.196 41.196 40.663 0.533 RESID 118 (K): N 119.753 119.753 118.359 1.394 RESID 118 (K): HA 4.260 4.260 4.219 0.041 RESID 118 (K): CA 59.008 59.008 59.087 -0.079 RESID 118 (K): CB 32.072 32.072 32.181 -0.109 RESID 119 (D): N 123.294 123.294 119.324 3.970 RESID 119 (D): HA 4.318 4.318 4.443 -0.125 RESID 119 (D): CA 57.456 57.456 56.761 0.695 RESID 119 (D): CB 39.937 39.937 40.946 -1.009 RESID 120 (L): N 116.265 116.265 117.354 -1.089 RESID 120 (L): HA 4.339 4.339 4.151 0.188 RESID 120 (L): CA 54.787 54.787 55.803 -1.016 RESID 120 (L): CB 42.807 42.807 42.992 -0.186 RESID 121 (G): N 107.679 107.679 104.672 3.007 RESID 121 (G): CA 46.536 46.536 44.748 1.788 RESID 122 (V): N 106.458 106.458 117.035 -10.577 RESID 122 (V): HA 4.736 4.736 4.450 0.286 RESID 122 (V): CA 59.678 59.678 61.575 -1.897 RESID 122 (V): CB 33.131 33.131 32.874 0.257 RESID 123 (E): N 123.570 123.570 122.669 0.901 RESID 123 (E): HA 3.903 3.903 4.368 -0.465 RESID 123 (E): CA 59.787 59.787 59.651 0.135 RESID 123 (E): CB 28.359 28.359 28.194 0.165 RESID 124 (S): N 111.925 111.925 115.860 -3.935 RESID 124 (S): HA 4.054 4.054 4.139 -0.085 RESID 124 (S): CA 59.945 59.945 61.442 -1.497 RESID 124 (S): CB 62.342 62.342 62.584 -0.242 RESID 125 (Y): N 116.799 116.799 118.771 -1.972 RESID 125 (Y): HA 3.901 3.901 4.015 -0.114 RESID 125 (Y): CA 59.927 59.927 59.823 0.104 RESID 125 (Y): CB 37.344 37.344 38.003 -0.659 RESID 126 (F): N 114.900 114.900 117.356 -2.456 RESID 126 (F): HA 4.437 4.437 4.831 -0.394 RESID 126 (F): CA 56.868 56.868 56.676 0.192 RESID 126 (F): CB 40.104 40.104 37.451 2.653 RESID 127 (T): N 123.007 123.007 117.639 5.368 RESID 127 (T): HA 3.890 3.890 4.064 -0.174 RESID 127 (T): CA 66.202 66.202 66.296 -0.093 RESID 127 (T): CB 69.043 69.043 69.387 -0.344 RESID 128 (E): N 116.250 116.250 119.565 -3.315 RESID 128 (E): HA 4.632 4.632 4.740 -0.108 RESID 128 (E): CA 57.061 57.061 56.220 0.841 RESID 128 (E): CB 32.666 32.666 32.417 0.249 RESID 129 (I): N 127.170 127.170 126.192 0.978 RESID 129 (I): HA 4.182 4.182 4.616 -0.434 RESID 129 (I): CA 61.410 61.410 60.336 1.074 RESID 129 (I): CB 39.038 39.038 39.033 0.005 RESID 130 (L): N 128.197 128.197 128.963 -0.766 RESID 130 (L): HA 5.085 5.085 4.778 0.307 RESID 130 (L): CA 53.385 53.385 53.584 -0.199 RESID 130 (L): CB 44.029 44.029 43.030 0.999 RESID 131 (T): N 113.134 113.134 108.941 4.193 RESID 131 (T): HA 5.450 5.450 4.725 0.725 RESID 131 (T): CA 59.538 59.538 60.163 -0.625 RESID 131 (T): CB 71.719 71.719 70.391 1.328 RESID 132 (S): N 117.025 117.025 116.647 0.378 RESID 132 (S): HA 4.563 4.563 4.114 0.449 RESID 132 (S): CA 60.584 60.584 61.729 -1.145 RESID 132 (S): CB 62.613 62.613 62.765 -0.152 RESID 133 (Q): N 119.901 119.901 119.905 -0.004 RESID 133 (Q): HA 4.420 4.420 4.177 0.243 RESID 133 (Q): CA 55.509 55.509 57.424 -1.915 RESID 133 (Q): CB 29.113 29.113 28.471 0.642 RESID 134 (S): N 115.961 115.961 113.407 2.554 RESID 134 (S): HA 4.290 4.290 3.908 0.382 RESID 134 (S): CA 60.999 60.999 59.592 1.407 RESID 134 (S): CB 63.306 63.306 62.850 0.456 RESID 135 (G): N 106.469 106.469 109.205 -2.736 RESID 135 (G): CA 45.304 45.304 45.765 -0.461 RESID 136 (F): N 119.126 119.126 118.777 0.349 RESID 136 (F): HA 4.720 4.720 4.354 0.366 RESID 136 (F): CA 56.865 56.865 56.947 -0.082 RESID 136 (F): CB 40.494 40.494 38.580 1.914 RESID 137 (V): N 123.508 123.508 119.251 4.257 RESID 137 (V): HA 3.781 3.781 3.979 -0.198 RESID 137 (V): CA 63.511 63.511 63.226 0.285 RESID 137 (V): CB 31.403 31.403 32.069 -0.666 RESID 138 (R): N 125.266 125.266 124.256 1.010 RESID 138 (R): HA 4.088 4.088 4.222 -0.134 RESID 138 (R): CA 56.883 56.883 59.073 -2.190 RESID 138 (R): CB 31.299 31.299 30.774 0.525 RESID 140 (P): HA 4.171 4.171 4.536 -0.365 RESID 140 (P): CA 63.902 63.902 63.394 0.508 RESID 140 (P): CB 32.508 32.508 32.682 -0.174 RESID 141 (S): N 122.628 122.628 116.324 6.304 RESID 141 (S): HA 4.647 4.647 4.749 -0.102 RESID 141 (S): CA 57.046 57.046 55.474 1.572 RESID 141 (S): CB 63.590 63.590 63.692 -0.102 RESID 142 (P): HA 4.530 4.530 4.373 0.157 RESID 142 (P): CA 63.582 63.582 64.447 -0.865 RESID 142 (P): CB 33.353 33.353 31.965 1.389 RESID 143 (E): N 122.858 122.858 119.047 3.811 RESID 143 (E): HA 3.756 3.756 3.790 -0.034 RESID 143 (E): CA 61.767 61.767 59.292 2.475 RESID 143 (E): CB 30.363 30.363 28.244 2.119 RESID 144 (A): N 119.464 119.464 120.168 -0.704 RESID 144 (A): HA 2.565 2.565 3.441 -0.876 RESID 144 (A): CA 54.814 54.814 53.823 0.991 RESID 144 (A): CB 18.091 18.091 17.351 0.740 RESID 145 (A): N 115.442 115.442 121.762 -6.320 RESID 145 (A): HA 3.714 3.714 3.937 -0.223 RESID 145 (A): CA 55.010 55.010 55.094 -0.084 RESID 145 (A): CB 17.786 17.786 17.828 -0.042 RESID 146 (T): N 114.397 114.397 116.329 -1.932 RESID 146 (T): HA 3.557 3.557 3.914 -0.357 RESID 146 (T): CA 66.495 66.495 66.839 -0.344 RESID 146 (T): CB 68.300 68.300 68.328 -0.028 RESID 147 (Y): N 119.928 119.928 122.837 -2.909 RESID 147 (Y): HA 4.234 4.234 4.001 0.233 RESID 147 (Y): CA 60.170 60.170 62.389 -2.219 RESID 147 (Y): CB 37.540 37.540 38.144 -0.604 RESID 148 (L): N 120.501 120.501 117.708 2.793 RESID 148 (L): HA 3.527 3.527 3.657 -0.130 RESID 148 (L): CA 57.700 57.700 56.922 0.777 RESID 148 (L): CB 42.129 42.129 41.408 0.721 RESID 149 (L): N 117.961 117.961 120.229 -2.268 RESID 149 (L): HA 3.523 3.523 3.970 -0.447 RESID 149 (L): CA 58.605 58.605 57.558 1.047 RESID 149 (L): CB 41.636 41.636 40.782 0.855 RESID 150 (D): N 115.806 115.806 119.094 -3.288 RESID 150 (D): HA 4.273 4.273 4.300 -0.027 RESID 150 (D): CA 56.308 56.308 56.958 -0.650 RESID 150 (D): CB 41.280 41.280 40.547 0.733 RESID 151 (K): N 120.627 120.627 120.692 -0.065 RESID 151 (K): HA 3.548 3.548 3.957 -0.409 RESID 151 (K): CA 59.473 59.473 58.553 0.920 RESID 151 (K): CB 32.847 32.847 32.112 0.735 RESID 152 (Y): N 111.882 111.882 117.330 -5.448 RESID 152 (Y): HA 4.338 4.338 4.638 -0.300 RESID 152 (Y): CA 58.205 58.205 57.305 0.900 RESID 152 (Y): CB 37.017 37.017 39.577 -2.560 RESID 153 (Q): N 117.831 117.831 117.108 0.723 RESID 153 (Q): HA 3.935 3.935 3.883 0.052 RESID 153 (Q): CA 56.255 56.255 56.756 -0.501 RESID 153 (Q): CB 25.780 25.780 25.623 0.157 RESID 154 (L): N 117.373 117.373 118.692 -1.319 RESID 154 (L): HA 4.148 4.148 4.471 -0.323 RESID 154 (L): CA 53.615 53.615 54.142 -0.526 RESID 154 (L): CB 41.724 41.724 43.130 -1.406 RESID 155 (N): N 118.564 118.564 117.407 1.157 RESID 155 (N): HA 4.881 4.881 4.897 -0.016 RESID 155 (N): CA 51.682 51.682 52.042 -0.360 RESID 155 (N): CB 40.198 40.198 40.486 -0.288 RESID 156 (S): N 127.297 127.297 119.578 7.719 RESID 156 (S): HA 3.732 3.732 4.202 -0.470 RESID 156 (S): CA 62.952 62.952 61.841 1.111 RESID 156 (S): CB 62.077 62.077 63.107 -1.030 RESID 157 (D): N 117.391 117.391 118.772 -1.381 RESID 157 (D): HA 4.421 4.421 4.561 -0.140 RESID 157 (D): CA 55.867 55.867 54.993 0.874 RESID 157 (D): CB 40.399 40.399 40.520 -0.121 RESID 158 (N): N 114.852 114.852 116.413 -1.561 RESID 158 (N): HA 5.069 5.069 5.055 0.014 RESID 158 (N): CA 51.617 51.617 52.753 -1.136 RESID 158 (N): CB 40.756 40.756 40.594 0.161 RESID 159 (T): N 117.228 117.228 116.205 1.023 RESID 159 (T): HA 5.324 5.324 5.273 0.051 RESID 159 (T): CA 62.577 62.577 61.466 1.111 RESID 159 (T): CB 69.772 69.772 70.827 -1.055 RESID 160 (Y): N 124.030 124.030 124.561 -0.531 RESID 160 (Y): HA 4.612 4.612 4.851 -0.239 RESID 160 (Y): CA 55.231 55.231 56.887 -1.656 RESID 160 (Y): CB 40.746 40.746 43.006 -2.260 RESID 161 (Y): N 124.249 124.249 120.849 3.400 RESID 161 (Y): HA 5.806 5.806 5.187 0.619 RESID 161 (Y): CA 56.462 56.462 55.418 1.044 RESID 161 (Y): CB 40.141 40.141 42.655 -2.514 RESID 162 (I): N 131.645 131.645 123.195 8.450 RESID 162 (I): HA 4.972 4.972 4.632 0.340 RESID 162 (I): CA 60.034 60.034 60.139 -0.105 RESID 162 (I): CB 37.221 37.221 39.269 -2.048 RESID 163 (G): N 109.681 109.681 112.361 -2.680 RESID 163 (G): CA 45.523 45.523 45.267 0.256 RESID 164 (D): N 113.822 113.822 114.959 -1.137 RESID 164 (D): HA 5.064 5.064 4.549 0.515 RESID 164 (D): CA 53.345 53.345 55.194 -1.849 RESID 164 (D): CB 41.876 41.876 39.255 2.621 RESID 165 (R): N 119.576 119.576 118.363 1.213 RESID 165 (R): HA 5.091 5.091 4.631 0.460 RESID 165 (R): CA 54.305 54.305 54.123 0.181 RESID 165 (R): CB 34.387 34.387 32.760 1.627 RESID 166 (T): N 120.316 120.316 120.024 0.292 RESID 166 (T): HA 3.715 3.715 4.217 -0.502 RESID 166 (T): CA 66.995 66.995 64.757 2.239 RESID 166 (T): CB 67.943 67.943 68.567 -0.624 RESID 167 (L): N 120.408 120.408 121.035 -0.627 RESID 167 (L): HA 4.106 4.106 4.214 -0.108 RESID 167 (L): CA 57.541 57.541 56.840 0.702 RESID 167 (L): CB 42.120 42.120 41.553 0.567 RESID 168 (D): N 118.800 118.800 116.780 2.020 RESID 168 (D): HA 4.431 4.431 4.776 -0.345 RESID 168 (D): CA 57.240 57.240 56.392 0.848 RESID 168 (D): CB 40.862 40.862 40.535 0.327 RESID 169 (V): N 119.820 119.820 116.393 3.427 RESID 169 (V): HA 3.620 3.620 4.109 -0.489 RESID 169 (V): CA 65.980 65.980 62.411 3.569 RESID 169 (V): CB 31.171 31.171 33.300 -2.129 RESID 170 (E): N 118.557 118.557 122.212 -3.655 RESID 170 (E): HA 3.749 3.749 3.878 -0.129 RESID 170 (E): CA 59.353 59.353 60.344 -0.991 RESID 170 (E): CB 29.208 29.208 29.569 -0.360 RESID 171 (F): N 119.706 119.706 117.853 1.853 RESID 171 (F): HA 4.400 4.400 4.177 0.223 RESID 171 (F): CA 59.306 59.306 60.819 -1.514 RESID 171 (F): CB 39.393 39.393 37.756 1.637 RESID 172 (A): N 123.752 123.752 123.025 0.727 RESID 172 (A): HA 3.343 3.343 3.629 -0.286 RESID 172 (A): CA 54.638 54.638 54.430 0.208 RESID 172 (A): CB 18.505 18.505 17.806 0.699 RESID 173 (Q): N 118.543 118.543 117.245 1.298 RESID 173 (Q): HA 3.263 3.263 3.395 -0.132 RESID 173 (Q): CA 58.850 58.850 58.841 0.009 RESID 173 (Q): CB 27.690 27.690 28.312 -0.622 RESID 174 (N): N 118.639 118.639 117.239 1.400 RESID 174 (N): HA 4.259 4.259 4.557 -0.298 RESID 174 (N): CA 54.632 54.632 55.276 -0.644 RESID 174 (N): CB 37.060 37.060 38.832 -1.772 RESID 175 (S): N 113.373 113.373 114.192 -0.819 RESID 175 (S): HA 4.065 4.065 4.435 -0.370 RESID 175 (S): CA 58.692 58.692 59.629 -0.937 RESID 175 (S): CB 63.575 63.575 64.015 -0.440 RESID 176 (G): N 109.599 109.599 110.608 -1.009 RESID 176 (G): CA 45.692 45.692 45.584 0.108 RESID 177 (I): N 110.604 110.604 111.483 -0.879 RESID 177 (I): HA 5.041 5.041 5.159 -0.118 RESID 177 (I): CA 58.893 58.893 58.517 0.376 RESID 177 (I): CB 38.635 38.635 40.857 -2.222 RESID 178 (Q): N 117.813 117.813 117.087 0.726 RESID 178 (Q): HA 4.319 4.319 4.750 -0.431 RESID 178 (Q): CA 54.267 54.267 53.888 0.379 RESID 178 (Q): CB 31.266 31.266 30.952 0.314 RESID 179 (S): N 113.682 113.682 114.145 -0.463 RESID 179 (S): HA 5.601 5.601 5.043 0.558 RESID 179 (S): CA 55.517 55.517 57.856 -2.339 RESID 179 (S): CB 64.547 64.547 67.417 -2.870 RESID 180 (I): N 130.824 130.824 123.392 7.432 RESID 180 (I): HA 4.904 4.904 4.687 0.217 RESID 180 (I): CA 60.730 60.730 60.432 0.298 RESID 180 (I): CB 39.280 39.280 39.426 -0.146 RESID 181 (N): N 125.980 125.980 123.672 2.308 RESID 181 (N): HA 5.671 5.671 4.987 0.684 RESID 181 (N): CA 51.075 51.075 51.763 -0.688 RESID 181 (N): CB 43.432 43.432 41.348 2.084 RESID 182 (F): N 123.613 123.613 117.640 5.973 RESID 182 (F): HA 5.109 5.109 4.526 0.583 RESID 182 (F): CA 59.022 59.022 59.579 -0.557 RESID 182 (F): CB 40.331 40.331 39.475 0.856 RESID 183 (L): N 122.398 122.398 112.543 9.855 RESID 183 (L): HA 4.400 4.400 4.790 -0.390 RESID 183 (L): CA 53.821 53.821 52.016 1.806 RESID 183 (L): CB 42.719 42.719 44.197 -1.478 RESID 184 (E): N 116.574 116.574 119.482 -2.908 RESID 184 (E): HA 3.940 3.940 4.400 -0.460 RESID 184 (E): CA 55.430 55.430 56.089 -0.659 RESID 184 (E): CB 30.780 30.780 30.552 0.228 RESID 185 (S): N 114.820 114.820 116.876 -2.056 RESID 185 (S): HA 4.601 4.601 4.803 -0.202 RESID 185 (S): CA 56.629 56.629 57.158 -0.529 RESID 185 (S): CB 64.665 64.665 65.742 -1.077 RESID 186 (T): N 115.455 115.455 115.361 0.094 RESID 186 (T): HA 4.152 4.152 4.310 -0.158 RESID 186 (T): CA 62.539 62.539 62.587 -0.048 RESID 186 (T): CB 68.705 68.705 67.088 1.617 RESID 187 (Y): N 123.322 123.322 122.349 0.973 RESID 187 (Y): HA 4.615 4.615 4.712 -0.097 RESID 187 (Y): CA 56.240 56.240 56.369 -0.129 RESID 187 (Y): CB 37.176 37.176 41.252 -4.077 RESID 188 (E): N 133.693 133.693 126.320 7.373 RESID 188 (E): HA 3.800 3.800 4.004 -0.204 RESID 188 (E): CA 58.389 58.389 57.666 0.723 RESID 188 (E): CB 28.479 28.479 29.156 -0.677 RESID 189 (G): CA 45.383 45.383 44.667 0.716 RESID 190 (N): N 117.760 117.760 118.653 -0.893 RESID 190 (N): HA 5.371 5.371 4.786 0.585 RESID 190 (N): CA 52.942 52.942 51.591 1.351 RESID 190 (N): CB 42.010 42.010 39.181 2.829 RESID 191 (H): N 125.920 125.920 126.817 -0.897 RESID 191 (H): HA 4.436 4.436 4.724 -0.288 RESID 191 (H): CA 54.051 54.051 55.569 -1.518 RESID 191 (H): CB 28.771 28.771 30.077 -1.306 RESID 192 (R): N 125.626 125.626 125.366 0.260 RESID 192 (R): HA 5.029 5.029 4.858 0.171 RESID 192 (R): CA 55.781 55.781 57.183 -1.402 RESID 192 (R): CB 30.357 30.357 31.048 -0.691 RESID 193 (I): N 120.996 120.996 118.552 2.444 RESID 193 (I): HA 4.508 4.508 4.772 -0.264 RESID 193 (I): CA 59.286 59.286 58.509 0.777 RESID 193 (I): CB 41.468 41.468 41.447 0.021 RESID 194 (Q): N 116.823 116.823 117.090 -0.267 RESID 194 (Q): HA 4.619 4.619 4.934 -0.315 RESID 194 (Q): CA 55.862 55.862 55.522 0.340 RESID 194 (Q): CB 30.379 30.379 31.469 -1.090 RESID 195 (A): N 121.893 121.893 122.040 -0.147 RESID 195 (A): HA 4.649 4.649 4.862 -0.213 RESID 195 (A): CA 50.744 50.744 50.955 -0.211 RESID 195 (A): CB 21.711 21.711 21.175 0.536 RESID 196 (L): N 122.418 122.418 120.113 2.305 RESID 196 (L): HA 3.931 3.931 4.176 -0.245 RESID 196 (L): CA 58.151 58.151 57.241 0.910 RESID 196 (L): CB 40.945 40.945 40.460 0.485 RESID 197 (A): N 117.953 117.953 120.345 -2.392 RESID 197 (A): HA 3.933 3.933 4.060 -0.127 RESID 197 (A): CA 53.997 53.997 54.390 -0.393 RESID 197 (A): CB 18.263 18.263 18.100 0.163 RESID 198 (D): N 115.994 115.994 118.787 -2.793 RESID 198 (D): HA 4.177 4.177 4.415 -0.238 RESID 198 (D): CA 55.874 55.874 56.492 -0.618 RESID 198 (D): CB 41.095 41.095 40.713 0.382 RESID 199 (I): N 120.350 120.350 119.697 0.653 RESID 199 (I): HA 3.184 3.184 3.659 -0.475 RESID 199 (I): CA 66.489 66.489 64.860 1.629 RESID 199 (I): CB 37.038 37.038 37.961 -0.923 RESID 200 (S): N 111.475 111.475 115.545 -4.070 RESID 200 (S): HA 2.845 2.845 3.442 -0.597 RESID 200 (S): CA 60.718 60.718 60.804 -0.086 RESID 200 (S): CB 60.653 60.653 61.895 -1.242 RESID 201 (R): N 119.614 119.614 120.446 -0.832 RESID 201 (R): HA 3.981 3.981 4.048 -0.067 RESID 201 (R): CA 57.621 57.621 58.319 -0.698 RESID 201 (R): CB 29.644 29.644 29.713 -0.069 RESID 202 (I): N 119.347 119.347 119.128 0.219 RESID 202 (I): HA 3.388 3.388 3.532 -0.144 RESID 202 (I): CA 64.107 64.107 64.389 -0.282 RESID 202 (I): CB 37.519 37.519 37.464 0.055 RESID 203 (F): N 115.479 115.479 114.785 0.694 RESID 203 (F): HA 4.260 4.260 4.518 -0.258 RESID 203 (F): CA 58.686 58.686 58.479 0.207 RESID 203 (F): CB 40.070 40.070 38.512 1.558 RESID 204 (E): N 120.316 120.316 116.446 3.870 RESID 204 (E): HA 4.385 4.385 4.619 -0.234 RESID 204 (E): CA 56.706 56.706 56.555 0.151 RESID 204 (E): CB 30.363 30.363 31.028 -0.665 RESID 205 (T): N 114.855 114.855 114.437 0.418 RESID 205 (T): HA 4.308 4.308 4.462 -0.154 RESID 205 (T): CA 61.673 61.673 62.246 -0.573 RESID 205 (T): CB 69.606 69.606 69.721 -0.114 N HA C CA CB H RESID 3 (K): -0.328 0.117 ----- -0.745 0.660 ----- RESID 4 (T): 3.881 -0.034 ----- 0.843 -0.692 ----- RESID 5 (A): 0.417 0.244 ----- -0.477 1.528 ----- RESID 6 (F): 1.752 0.365 ----- -4.535 -2.844 ----- RESID 7 (I): 3.427 -0.443 ----- -0.812 -2.330 ----- RESID 8 (W): 0.732 -1.143 ----- 2.094 -2.002 ----- RESID 9 (D): 0.201 0.022 ----- -1.686 -0.654 ----- RESID 10 (L): ----- ----- ----- ----- 0.196 ----- RESID 11 (D): ----- -0.256 ----- 0.793 -1.713 ----- RESID 12 (G): 10.608 ----- ----- 0.496 ----- ----- RESID 13 (T): 0.463 -0.268 ----- 0.771 -1.567 ----- RESID 14 (L): -3.894 -0.031 ----- 0.806 1.996 ----- RESID 15 (L): -0.794 -0.187 ----- -0.718 -2.005 ----- RESID 16 (D): 2.559 0.633 ----- -0.727 -1.346 ----- RESID 17 (S): -1.127 0.528 ----- -1.909 1.458 ----- RESID 18 (Y): 0.965 0.116 ----- 2.028 -0.380 ----- RESID 19 (E): -0.627 0.061 ----- 0.168 -0.852 ----- RESID 20 (A): 5.098 -0.382 ----- 1.613 0.171 ----- RESID 21 (I): 1.233 -0.426 ----- 1.188 -1.040 ----- RESID 22 (L): -0.997 -0.040 ----- -0.465 -1.838 ----- RESID 23 (S): 2.846 -0.109 ----- 1.856 -0.284 ----- RESID 24 (G): -0.020 ----- ----- 0.540 ----- ----- RESID 25 (I): 2.251 -0.428 ----- 0.781 -0.884 ----- RESID 26 (E): 2.570 -0.261 ----- 0.265 0.221 ----- RESID 27 (E): 0.495 -0.171 ----- 0.449 0.273 ----- RESID 28 (T): 0.579 -0.374 ----- 0.201 -0.886 ----- RESID 29 (F): 0.813 0.012 ----- -1.009 -3.279 ----- RESID 30 (A): 0.189 0.130 ----- -0.321 -0.621 ----- RESID 31 (Q): -1.058 -0.242 ----- 0.072 -1.052 ----- RESID 32 (F): -1.423 -0.086 ----- 0.128 1.019 ----- RESID 33 (S): -1.210 -0.165 ----- -0.636 -0.731 ----- RESID 34 (I): 1.915 -0.482 ----- 0.095 -0.163 ----- RESID 35 (P): ----- -0.316 ----- 1.101 0.152 ----- RESID 36 (Y): -0.252 0.180 ----- -0.054 1.423 ----- RESID 37 (D): 7.901 -0.071 ----- -1.312 1.015 ----- RESID 38 (K): 2.418 -0.410 ----- 0.783 0.960 ----- RESID 39 (E): -3.393 -0.185 ----- -0.655 -0.340 ----- RESID 40 (K): 0.344 -0.091 ----- -0.389 0.111 ----- RESID 41 (V): 2.955 -0.011 ----- -0.131 -0.314 ----- RESID 42 (R): 0.830 -0.076 ----- 0.211 0.359 ----- RESID 43 (E): -3.865 -0.391 ----- -0.316 0.371 ----- RESID 44 (F): 1.100 -0.261 ----- 0.584 -0.044 ----- RESID 45 (I): -4.270 -0.456 ----- 0.508 0.203 ----- RESID 46 (F): 1.237 0.045 ----- -0.583 -0.129 ----- RESID 47 (K): 2.776 -0.357 ----- 1.245 -1.777 ----- RESID 48 (Y): 3.610 0.042 ----- -0.139 -4.047 ----- RESID 49 (S): -5.180 -0.024 ----- 0.815 0.853 ----- RESID 50 (V): ----- -0.025 ----- 0.353 -0.279 ----- RESID 51 (Q): 0.866 -0.072 ----- -0.034 -0.201 ----- RESID 52 (D): -2.787 -0.198 ----- 0.555 0.476 ----- RESID 53 (L): -0.488 0.369 ----- -0.131 -0.544 ----- RESID 54 (L): -1.563 0.130 ----- -0.337 -1.425 ----- RESID 55 (V): -0.746 0.003 ----- -0.192 0.503 ----- RESID 56 (R): 1.022 -0.042 ----- 0.570 0.809 ----- RESID 57 (V): -3.577 -0.023 ----- -0.422 -0.266 ----- RESID 58 (A): -0.322 -0.174 ----- 0.053 -0.148 ----- RESID 59 (E): -1.374 0.032 ----- -0.730 -0.259 ----- RESID 60 (D): -1.736 -0.149 ----- 0.365 0.083 ----- RESID 61 (R): -3.288 -0.150 ----- -1.427 -0.704 ----- RESID 62 (N): 4.107 0.003 ----- -0.279 0.576 ----- RESID 63 (L): -1.590 -0.109 ----- -0.975 2.096 ----- RESID 64 (D): 0.146 -0.295 ----- -0.139 -1.478 ----- RESID 65 (V): 4.029 -0.300 ----- 0.184 -0.694 ----- RESID 66 (E): 1.265 0.072 ----- -0.688 -0.617 ----- RESID 67 (V): 0.462 -0.091 ----- -0.185 -0.400 ----- RESID 68 (L): -1.940 -0.185 ----- 0.241 0.537 ----- RESID 69 (N): -2.620 -0.104 ----- -0.816 0.120 ----- RESID 70 (Q): 2.275 -0.098 ----- 0.217 -0.366 ----- RESID 71 (V): 0.542 -0.147 ----- 0.130 0.382 ----- RESID 72 (R): 2.017 -0.230 ----- 0.808 -0.086 ----- RESID 73 (A): 2.327 -0.321 ----- 1.165 -1.290 ----- RESID 74 (Q): -2.620 -0.319 ----- 0.152 -0.419 ----- RESID 75 (S): -2.043 -0.462 ----- 1.821 -1.530 ----- RESID 76 (L): 9.652 -0.413 ----- 0.769 -0.797 ----- RESID 77 (A): 0.126 0.011 ----- -0.952 0.241 ----- RESID 78 (E): 0.929 -0.481 ----- 0.744 0.204 ----- RESID 79 (K): 1.595 -0.458 ----- 1.660 -0.982 ----- RESID 80 (N): -2.810 -0.054 ----- -1.705 -0.746 ----- RESID 81 (A): 0.699 -0.283 ----- 0.383 -0.703 ----- RESID 82 (Q): 3.032 -0.287 ----- 0.988 -1.688 ----- RESID 83 (V): 5.745 -0.131 ----- 1.290 -1.138 ----- RESID 84 (V): -3.249 0.063 ----- -1.257 1.155 ----- RESID 85 (L): -2.334 0.201 ----- -0.770 -0.557 ----- RESID 86 (M): -3.534 -0.416 ----- 2.346 -1.077 ----- RESID 87 (P): ----- 0.004 ----- 0.091 -1.153 ----- RESID 88 (G): 3.600 ----- ----- 0.119 ----- ----- RESID 89 (A): -1.506 -0.269 ----- 1.249 1.960 ----- RESID 90 (R): -1.662 -0.366 ----- 2.004 -0.184 ----- RESID 91 (E): -2.160 -0.187 ----- 0.944 -0.808 ----- RESID 92 (V): 0.383 0.343 ----- 0.051 -0.685 ----- RESID 93 (L): 2.400 0.195 ----- 0.482 1.446 ----- RESID 94 (A): -2.501 -0.262 ----- -0.058 -0.001 ----- RESID 95 (W): -0.260 -0.025 ----- -0.807 -1.375 ----- RESID 96 (A): 5.426 -0.281 ----- 0.279 0.262 ----- RESID 97 (D): -1.535 -0.055 ----- 0.552 2.435 ----- RESID 98 (E): 3.168 -0.252 ----- 0.531 -0.544 ----- RESID 99 (S): 1.054 -0.389 ----- 1.079 -1.131 ----- RESID 100 (G): -0.556 ----- ----- 0.046 ----- ----- RESID 101 (I): 1.900 -0.510 ----- -0.066 1.030 ----- RESID 102 (Q): 2.521 0.065 ----- 0.311 1.960 ----- RESID 103 (Q): -0.666 0.701 ----- 1.271 1.101 ----- RESID 104 (F): 2.590 -0.164 ----- -0.723 0.295 ----- RESID 105 (I): 3.135 -0.025 ----- -0.983 0.043 ----- RESID 106 (Y): -2.588 0.587 ----- -0.018 -3.524 ----- RESID 107 (T): 5.432 0.448 ----- -3.036 0.863 ----- RESID 108 (H): ----- ----- ----- ----- -0.478 ----- RESID 109 (K): 1.924 -0.428 ----- 2.199 -0.681 ----- RESID 110 (G): -2.250 ----- ----- -0.146 ----- ----- RESID 111 (N): -3.591 -0.186 ----- 0.027 -0.918 ----- RESID 112 (N): 2.463 0.032 ----- -0.046 -1.626 ----- RESID 113 (A): -2.198 -0.366 ----- 0.695 0.475 ----- RESID 114 (F): -4.230 -0.410 ----- 0.637 0.071 ----- RESID 115 (T): -2.589 -0.275 ----- -0.788 0.129 ----- RESID 116 (I): -1.474 0.130 ----- -0.900 1.404 ----- RESID 117 (L): -4.061 -0.309 ----- 0.022 0.533 ----- RESID 118 (K): 1.394 0.041 ----- -0.079 -0.109 ----- RESID 119 (D): 3.970 -0.125 ----- 0.695 -1.009 ----- RESID 120 (L): -1.089 0.188 ----- -1.016 -0.186 ----- RESID 121 (G): 3.007 ----- ----- 1.788 ----- ----- RESID 122 (V): -10.577 0.286 ----- -1.897 0.257 ----- RESID 123 (E): 0.901 -0.465 ----- 0.135 0.165 ----- RESID 124 (S): -3.935 -0.085 ----- -1.497 -0.242 ----- RESID 125 (Y): -1.972 -0.114 ----- 0.104 -0.659 ----- RESID 126 (F): -2.456 -0.394 ----- 0.192 2.653 ----- RESID 127 (T): 5.368 -0.174 ----- -0.093 -0.344 ----- RESID 128 (E): -3.315 -0.108 ----- 0.841 0.249 ----- RESID 129 (I): 0.978 -0.434 ----- 1.074 0.005 ----- RESID 130 (L): -0.766 0.307 ----- -0.199 0.999 ----- RESID 131 (T): 4.193 0.725 ----- -0.625 1.328 ----- RESID 132 (S): 0.378 0.449 ----- -1.145 -0.152 ----- RESID 133 (Q): -0.004 0.243 ----- -1.915 0.642 ----- RESID 134 (S): 2.554 0.382 ----- 1.407 0.456 ----- RESID 135 (G): -2.736 ----- ----- -0.461 ----- ----- RESID 136 (F): 0.349 0.366 ----- -0.082 1.914 ----- RESID 137 (V): 4.257 -0.198 ----- 0.285 -0.666 ----- RESID 138 (R): 1.010 -0.134 ----- -2.190 0.525 ----- RESID 140 (P): ----- -0.365 ----- 0.508 -0.174 ----- RESID 141 (S): 6.304 -0.102 ----- 1.572 -0.102 ----- RESID 142 (P): ----- 0.157 ----- -0.865 1.389 ----- RESID 143 (E): 3.811 -0.034 ----- 2.475 2.119 ----- RESID 144 (A): -0.704 -0.876 ----- 0.991 0.740 ----- RESID 145 (A): -6.320 -0.223 ----- -0.084 -0.042 ----- RESID 146 (T): -1.932 -0.357 ----- -0.344 -0.028 ----- RESID 147 (Y): -2.909 0.233 ----- -2.219 -0.604 ----- RESID 148 (L): 2.793 -0.130 ----- 0.777 0.721 ----- RESID 149 (L): -2.268 -0.447 ----- 1.047 0.855 ----- RESID 150 (D): -3.288 -0.027 ----- -0.650 0.733 ----- RESID 151 (K): -0.065 -0.409 ----- 0.920 0.735 ----- RESID 152 (Y): -5.448 -0.300 ----- 0.900 -2.560 ----- RESID 153 (Q): 0.723 0.052 ----- -0.501 0.157 ----- RESID 154 (L): -1.319 -0.323 ----- -0.526 -1.406 ----- RESID 155 (N): 1.157 -0.016 ----- -0.360 -0.288 ----- RESID 156 (S): 7.719 -0.470 ----- 1.111 -1.030 ----- RESID 157 (D): -1.381 -0.140 ----- 0.874 -0.121 ----- RESID 158 (N): -1.561 0.014 ----- -1.136 0.161 ----- RESID 159 (T): 1.023 0.051 ----- 1.111 -1.055 ----- RESID 160 (Y): -0.531 -0.239 ----- -1.656 -2.260 ----- RESID 161 (Y): 3.400 0.619 ----- 1.044 -2.514 ----- RESID 162 (I): 8.450 0.340 ----- -0.105 -2.048 ----- RESID 163 (G): -2.680 ----- ----- 0.256 ----- ----- RESID 164 (D): -1.137 0.515 ----- -1.849 2.621 ----- RESID 165 (R): 1.213 0.460 ----- 0.181 1.627 ----- RESID 166 (T): 0.292 -0.502 ----- 2.239 -0.624 ----- RESID 167 (L): -0.627 -0.108 ----- 0.702 0.567 ----- RESID 168 (D): 2.020 -0.345 ----- 0.848 0.327 ----- RESID 169 (V): 3.427 -0.489 ----- 3.569 -2.129 ----- RESID 170 (E): -3.655 -0.129 ----- -0.991 -0.360 ----- RESID 171 (F): 1.853 0.223 ----- -1.514 1.637 ----- RESID 172 (A): 0.727 -0.286 ----- 0.208 0.699 ----- RESID 173 (Q): 1.298 -0.132 ----- 0.009 -0.622 ----- RESID 174 (N): 1.400 -0.298 ----- -0.644 -1.772 ----- RESID 175 (S): -0.819 -0.370 ----- -0.937 -0.440 ----- RESID 176 (G): -1.009 ----- ----- 0.108 ----- ----- RESID 177 (I): -0.879 -0.118 ----- 0.376 -2.222 ----- RESID 178 (Q): 0.726 -0.431 ----- 0.379 0.314 ----- RESID 179 (S): -0.463 0.558 ----- -2.339 -2.870 ----- RESID 180 (I): 7.432 0.217 ----- 0.298 -0.146 ----- RESID 181 (N): 2.308 0.684 ----- -0.688 2.084 ----- RESID 182 (F): 5.973 0.583 ----- -0.557 0.856 ----- RESID 183 (L): 9.855 -0.390 ----- 1.806 -1.478 ----- RESID 184 (E): -2.908 -0.460 ----- -0.659 0.228 ----- RESID 185 (S): -2.056 -0.202 ----- -0.529 -1.077 ----- RESID 186 (T): 0.094 -0.158 ----- -0.048 1.617 ----- RESID 187 (Y): 0.973 -0.097 ----- -0.129 -4.077 ----- RESID 188 (E): 7.373 -0.204 ----- 0.723 -0.677 ----- RESID 189 (G): ----- ----- ----- 0.716 ----- ----- RESID 190 (N): -0.893 0.585 ----- 1.351 2.829 ----- RESID 191 (H): -0.897 -0.288 ----- -1.518 -1.306 ----- RESID 192 (R): 0.260 0.171 ----- -1.402 -0.691 ----- RESID 193 (I): 2.444 -0.264 ----- 0.777 0.021 ----- RESID 194 (Q): -0.267 -0.315 ----- 0.340 -1.090 ----- RESID 195 (A): -0.147 -0.213 ----- -0.211 0.536 ----- RESID 196 (L): 2.305 -0.245 ----- 0.910 0.485 ----- RESID 197 (A): -2.392 -0.127 ----- -0.393 0.163 ----- RESID 198 (D): -2.793 -0.238 ----- -0.618 0.382 ----- RESID 199 (I): 0.653 -0.475 ----- 1.629 -0.923 ----- RESID 200 (S): -4.070 -0.597 ----- -0.086 -1.242 ----- RESID 201 (R): -0.832 -0.067 ----- -0.698 -0.069 ----- RESID 202 (I): 0.219 -0.144 ----- -0.282 0.055 ----- RESID 203 (F): 0.694 -0.258 ----- 0.207 1.558 ----- RESID 204 (E): 3.870 -0.234 ----- 0.151 -0.665 ----- RESID 205 (T): 0.418 -0.154 ----- -0.573 -0.114 ----- DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 194 Average Difference: -0.406 +/- 3.072 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 202 Average Difference: 0.100 +/- 0.299 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: 1.050 ppm Count: 201 Average Difference: -0.061 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 193 Average Difference: 0.202 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.372 -0.558 RESID 2 (Q): HA 4.247 4.247 4.436 -0.189 RESID 2 (Q): CA 55.830 55.830 55.496 0.334 RESID 2 (Q): CB 29.136 29.136 29.696 -0.560 RESID 3 (K): N 122.403 122.403 121.630 0.773 RESID 3 (K): HA 4.184 4.184 4.084 0.100 RESID 3 (K): CA 56.803 56.803 57.638 -0.835 RESID 3 (K): CB 32.088 32.088 31.187 0.901 RESID 4 (T): N 122.564 122.564 119.545 3.019 RESID 4 (T): HA 5.060 5.060 5.038 0.022 RESID 4 (T): CA 62.390 62.390 61.379 1.011 RESID 4 (T): CB 70.750 70.750 71.378 -0.628 RESID 5 (A): N 127.062 127.062 126.914 0.148 RESID 5 (A): HA 5.577 5.577 5.318 0.259 RESID 5 (A): CA 50.324 50.324 50.263 0.061 RESID 5 (A): CB 24.441 24.441 22.441 2.000 RESID 6 (F): N 121.363 121.363 120.598 0.765 RESID 6 (F): HA 5.576 5.576 5.617 -0.041 RESID 6 (F): CA 51.706 51.706 55.448 -3.742 RESID 6 (F): CB 41.224 41.224 43.765 -2.541 RESID 7 (I): N 123.065 123.065 119.787 3.278 RESID 7 (I): HA 4.560 4.560 5.148 -0.588 RESID 7 (I): CA 59.953 59.953 60.993 -1.040 RESID 7 (I): CB 39.488 39.488 41.626 -2.138 RESID 8 (W): N 127.163 127.163 125.680 1.483 RESID 8 (W): HA 4.349 4.349 5.069 -0.720 RESID 8 (W): CA 58.419 58.419 56.366 2.053 RESID 8 (W): CB 30.679 30.679 33.189 -2.510 RESID 9 (D): N 119.770 119.770 117.375 2.395 RESID 9 (D): HA 5.008 5.008 5.294 -0.286 RESID 9 (D): CA 52.650 52.650 51.577 1.073 RESID 9 (D): CB 42.458 42.458 44.186 -1.728 RESID 10 (L): CB 44.069 44.069 43.769 0.300 RESID 11 (D): HA 4.170 4.170 4.579 -0.409 RESID 11 (D): CA 57.210 57.210 55.138 2.072 RESID 11 (D): CB 40.580 40.580 42.599 -2.019 RESID 12 (G): N 113.460 113.460 103.987 9.473 RESID 12 (G): CA 45.817 45.817 45.458 0.359 RESID 13 (T): N 114.900 114.900 115.480 -0.580 RESID 13 (T): HA 4.280 4.280 4.279 0.001 RESID 13 (T): CA 64.702 64.702 64.858 -0.156 RESID 13 (T): CB 68.325 68.325 69.650 -1.325 RESID 14 (L): N 115.127 115.127 120.976 -5.849 RESID 14 (L): HA 4.319 4.319 4.496 -0.177 RESID 14 (L): CA 55.551 55.551 54.611 0.940 RESID 14 (L): CB 45.022 45.022 43.654 1.368 RESID 15 (L): N 114.497 114.497 116.233 -1.736 RESID 15 (L): HA 4.555 4.555 4.862 -0.307 RESID 15 (L): CA 52.747 52.747 53.132 -0.385 RESID 15 (L): CB 43.387 43.387 45.675 -2.288 RESID 16 (D): N 124.003 124.003 119.551 4.452 RESID 16 (D): HA 4.981 4.981 4.736 0.245 RESID 16 (D): CA 52.322 52.322 53.686 -1.364 RESID 16 (D): CB 39.475 39.475 40.716 -1.241 RESID 17 (S): N 114.347 114.347 115.159 -0.812 RESID 17 (S): HA 4.745 4.745 4.539 0.206 RESID 17 (S): CA 57.390 57.390 58.464 -1.074 RESID 17 (S): CB 63.756 63.756 63.197 0.560 RESID 18 (Y): N 122.052 122.052 122.721 -0.669 RESID 18 (Y): HA 4.213 4.213 4.100 0.113 RESID 18 (Y): CA 63.037 63.037 60.343 2.695 RESID 18 (Y): CB 36.913 36.913 37.702 -0.789 RESID 19 (E): N 118.110 118.110 118.769 -0.659 RESID 19 (E): HA 4.022 4.022 3.886 0.136 RESID 19 (E): CA 59.617 59.617 59.185 0.432 RESID 19 (E): CB 28.225 28.225 29.465 -1.240 RESID 20 (A): N 123.891 123.891 122.378 1.513 RESID 20 (A): HA 3.855 3.855 4.077 -0.222 RESID 20 (A): CA 55.197 55.197 54.999 0.197 RESID 20 (A): CB 18.324 18.324 18.582 -0.258 RESID 21 (I): N 119.273 119.273 119.190 0.083 RESID 21 (I): HA 3.585 3.585 3.593 -0.008 RESID 21 (I): CA 64.297 64.297 65.170 -0.873 RESID 21 (I): CB 38.337 38.337 37.881 0.456 RESID 22 (L): N 121.307 121.307 119.280 2.027 RESID 22 (L): HA 3.875 3.875 3.822 0.053 RESID 22 (L): CA 58.470 58.470 58.158 0.312 RESID 22 (L): CB 39.871 39.871 41.305 -1.434 RESID 23 (S): N 116.237 116.237 113.606 2.631 RESID 23 (S): HA 4.085 4.085 4.038 0.047 RESID 23 (S): CA 62.551 62.551 61.110 1.441 RESID 23 (S): CB 62.334 62.334 62.694 -0.360 RESID 24 (G): N 109.813 109.813 109.356 0.457 RESID 24 (G): CA 46.744 46.744 46.820 -0.076 RESID 25 (I): N 125.721 125.721 123.029 2.692 RESID 25 (I): HA 3.208 3.208 3.688 -0.480 RESID 25 (I): CA 65.163 65.163 64.567 0.596 RESID 25 (I): CB 36.781 36.781 37.536 -0.755 RESID 26 (E): N 122.409 122.409 120.279 2.130 RESID 26 (E): HA 2.424 2.424 2.975 -0.551 RESID 26 (E): CA 59.967 59.967 59.604 0.363 RESID 26 (E): CB 28.857 28.857 28.627 0.230 RESID 27 (E): N 118.448 118.448 118.861 -0.413 RESID 27 (E): HA 3.916 3.916 4.047 -0.131 RESID 27 (E): CA 59.390 59.390 59.305 0.085 RESID 27 (E): CB 29.837 29.837 29.616 0.222 RESID 28 (T): N 117.810 117.810 117.286 0.524 RESID 28 (T): HA 3.778 3.778 4.117 -0.339 RESID 28 (T): CA 67.418 67.418 67.452 -0.034 RESID 28 (T): CB 68.057 68.057 68.888 -0.831 RESID 29 (F): N 121.353 121.353 119.843 1.510 RESID 29 (F): HA 4.223 4.223 4.254 -0.031 RESID 29 (F): CA 59.329 59.329 60.288 -0.959 RESID 29 (F): CB 34.988 34.988 38.293 -3.305 RESID 30 (A): N 121.612 121.612 121.330 0.282 RESID 30 (A): HA 4.190 4.190 4.067 0.123 RESID 30 (A): CA 55.066 55.066 54.912 0.154 RESID 30 (A): CB 17.523 17.523 18.172 -0.649 RESID 31 (Q): N 117.110 117.110 118.016 -0.906 RESID 31 (Q): HA 3.850 3.850 4.064 -0.214 RESID 31 (Q): CA 58.169 58.169 57.941 0.228 RESID 31 (Q): CB 27.732 27.732 28.956 -1.224 RESID 32 (F): N 114.473 114.473 116.387 -1.914 RESID 32 (F): HA 4.551 4.551 4.690 -0.139 RESID 32 (F): CA 57.540 57.540 57.316 0.224 RESID 32 (F): CB 40.387 40.387 39.501 0.886 RESID 33 (S): N 113.652 113.652 114.493 -0.841 RESID 33 (S): HA 3.925 3.925 4.113 -0.188 RESID 33 (S): CA 58.846 58.846 59.542 -0.696 RESID 33 (S): CB 61.052 61.052 62.226 -1.174 RESID 34 (I): N 122.257 122.257 122.932 -0.675 RESID 34 (I): HA 3.970 3.970 4.323 -0.353 RESID 34 (I): CA 58.227 58.227 59.255 -1.028 RESID 34 (I): CB 39.020 39.020 38.214 0.806 RESID 35 (P): HA 4.158 4.158 4.478 -0.320 RESID 35 (P): CA 63.986 63.986 62.764 1.222 RESID 35 (P): CB 31.901 31.901 31.267 0.634 RESID 36 (Y): N 125.280 125.280 125.434 -0.154 RESID 36 (Y): HA 4.652 4.652 4.368 0.284 RESID 36 (Y): CA 57.238 57.238 59.217 -1.979 RESID 36 (Y): CB 41.453 41.453 39.431 2.022 RESID 37 (D): N 130.120 130.120 124.835 5.285 RESID 37 (D): HA 4.441 4.441 4.579 -0.138 RESID 37 (D): CA 51.992 51.992 53.063 -1.071 RESID 37 (D): CB 42.016 42.016 42.094 -0.078 RESID 38 (K): N 125.978 125.978 126.659 -0.681 RESID 38 (K): HA 3.144 3.144 3.902 -0.758 RESID 38 (K): CA 60.355 60.355 57.996 2.359 RESID 38 (K): CB 33.554 33.554 32.554 1.000 RESID 39 (E): N 114.411 114.411 119.929 -5.518 RESID 39 (E): HA 3.944 3.944 4.096 -0.152 RESID 39 (E): CA 58.622 58.622 59.879 -1.257 RESID 39 (E): CB 28.674 28.674 29.421 -0.747 RESID 40 (K): N 120.252 120.252 119.444 0.808 RESID 40 (K): HA 4.037 4.037 4.046 -0.009 RESID 40 (K): CA 58.647 58.647 59.614 -0.967 RESID 40 (K): CB 32.272 32.272 32.063 0.208 RESID 41 (V): N 122.149 122.149 118.555 3.594 RESID 41 (V): HA 3.477 3.477 3.569 -0.092 RESID 41 (V): CA 67.209 67.209 66.516 0.693 RESID 41 (V): CB 30.955 30.955 30.892 0.063 RESID 42 (R): N 120.182 120.182 119.995 0.187 RESID 42 (R): HA 3.528 3.528 3.858 -0.330 RESID 42 (R): CA 60.002 60.002 59.373 0.629 RESID 42 (R): CB 29.920 29.920 29.814 0.106 RESID 43 (E): N 115.453 115.453 118.719 -3.266 RESID 43 (E): HA 3.850 3.850 4.037 -0.187 RESID 43 (E): CA 59.047 59.047 59.206 -0.159 RESID 43 (E): CB 29.688 29.688 29.457 0.231 RESID 44 (F): N 119.694 119.694 119.996 -0.302 RESID 44 (F): HA 4.131 4.131 4.424 -0.293 RESID 44 (F): CA 62.113 62.113 61.532 0.581 RESID 44 (F): CB 39.815 39.815 40.059 -0.244 RESID 45 (I): N 113.389 113.389 115.425 -2.036 RESID 45 (I): HA 3.892 3.892 4.387 -0.495 RESID 45 (I): CA 64.764 64.764 63.763 1.001 RESID 45 (I): CB 37.783 37.783 37.569 0.214 RESID 46 (F): N 119.349 119.349 118.388 0.961 RESID 46 (F): HA 4.249 4.249 4.573 -0.324 RESID 46 (F): CA 59.203 59.203 57.748 1.455 RESID 46 (F): CB 38.529 38.529 39.050 -0.520 RESID 47 (K): N 119.458 119.458 117.518 1.940 RESID 47 (K): HA 3.793 3.793 4.061 -0.268 RESID 47 (K): CA 58.171 58.171 56.994 1.177 RESID 47 (K): CB 33.615 33.615 35.361 -1.746 RESID 48 (Y): N 119.211 119.211 116.285 2.926 RESID 48 (Y): HA 4.640 4.640 4.667 -0.027 RESID 48 (Y): CA 56.263 56.263 55.824 0.439 RESID 48 (Y): CB 36.947 36.947 40.703 -3.756 RESID 49 (S): N 110.613 110.613 114.932 -4.319 RESID 49 (S): HA 4.790 4.790 4.717 0.073 RESID 49 (S): CA 57.955 57.955 56.651 1.304 RESID 49 (S): CB 65.271 65.271 64.567 0.704 RESID 50 (V): HA 3.689 3.689 3.686 0.003 RESID 50 (V): CA 66.710 66.710 65.591 1.119 RESID 50 (V): CB 31.236 31.236 31.649 -0.413 RESID 51 (Q): N 120.020 120.020 119.025 0.995 RESID 51 (Q): HA 3.907 3.907 4.030 -0.123 RESID 51 (Q): CA 59.509 59.509 59.084 0.425 RESID 51 (Q): CB 27.360 27.360 28.244 -0.884 RESID 52 (D): N 116.384 116.384 120.963 -4.579 RESID 52 (D): HA 4.307 4.307 4.447 -0.140 RESID 52 (D): CA 57.493 57.493 57.079 0.414 RESID 52 (D): CB 40.877 40.877 40.920 -0.043 RESID 53 (L): N 121.833 121.833 121.520 0.313 RESID 53 (L): HA 3.636 3.636 3.219 0.417 RESID 53 (L): CA 57.677 57.677 57.443 0.234 RESID 53 (L): CB 40.864 40.864 41.506 -0.642 RESID 54 (L): N 117.282 117.282 118.427 -1.145 RESID 54 (L): HA 3.877 3.877 3.860 0.017 RESID 54 (L): CA 57.851 57.851 57.977 -0.126 RESID 54 (L): CB 40.004 40.004 41.353 -1.349 RESID 55 (V): N 118.307 118.307 120.143 -1.836 RESID 55 (V): HA 3.436 3.436 3.596 -0.160 RESID 55 (V): CA 66.618 66.618 66.218 0.400 RESID 55 (V): CB 31.999 31.999 30.756 1.243 RESID 56 (R): N 119.881 119.881 117.616 2.265 RESID 56 (R): HA 3.982 3.982 4.096 -0.114 RESID 56 (R): CA 58.609 58.609 57.774 0.835 RESID 56 (R): CB 29.933 29.933 28.907 1.026 RESID 57 (V): N 115.815 115.815 118.005 -2.190 RESID 57 (V): HA 3.730 3.730 4.015 -0.285 RESID 57 (V): CA 64.976 64.976 63.628 1.348 RESID 57 (V): CB 31.216 31.216 32.438 -1.222 RESID 58 (A): N 122.132 122.132 122.336 -0.204 RESID 58 (A): HA 3.640 3.640 3.855 -0.215 RESID 58 (A): CA 55.345 55.345 55.360 -0.015 RESID 58 (A): CB 17.556 17.556 18.105 -0.549 RESID 59 (E): N 117.496 117.496 117.574 -0.078 RESID 59 (E): HA 4.004 4.004 4.112 -0.108 RESID 59 (E): CA 58.871 58.871 58.031 0.840 RESID 59 (E): CB 29.244 29.244 29.533 -0.289 RESID 60 (D): N 118.807 118.807 117.153 1.654 RESID 60 (D): HA 4.298 4.298 4.601 -0.303 RESID 60 (D): CA 56.881 56.881 54.663 2.218 RESID 60 (D): CB 41.121 41.121 41.345 -0.224 RESID 61 (R): N 114.261 114.261 117.606 -3.345 RESID 61 (R): HA 4.312 4.312 4.593 -0.281 RESID 61 (R): CA 54.130 54.130 54.493 -0.363 RESID 61 (R): CB 29.993 29.993 31.786 -1.793 RESID 62 (N): N 117.542 117.542 117.429 0.113 RESID 62 (N): HA 4.329 4.329 4.713 -0.384 RESID 62 (N): CA 54.228 54.228 53.884 0.344 RESID 62 (N): CB 36.795 36.795 38.075 -1.280 RESID 63 (L): N 117.915 117.915 120.164 -2.249 RESID 63 (L): HA 4.536 4.536 4.599 -0.063 RESID 63 (L): CA 52.588 52.588 53.654 -1.066 RESID 63 (L): CB 45.196 45.196 44.389 0.807 RESID 64 (D): N 120.276 120.276 117.523 2.753 RESID 64 (D): HA 4.585 4.585 4.797 -0.212 RESID 64 (D): CA 52.711 52.711 53.151 -0.440 RESID 64 (D): CB 41.699 41.699 44.059 -2.360 RESID 65 (V): N 128.221 128.221 124.543 3.678 RESID 65 (V): HA 3.408 3.408 3.697 -0.289 RESID 65 (V): CA 65.238 65.238 64.658 0.580 RESID 65 (V): CB 31.564 31.564 32.257 -0.693 RESID 66 (E): N 120.317 120.317 118.704 1.613 RESID 66 (E): HA 4.119 4.119 4.016 0.103 RESID 66 (E): CA 58.740 58.740 60.052 -1.312 RESID 66 (E): CB 28.611 28.611 29.276 -0.664 RESID 67 (V): N 120.128 120.128 119.442 0.686 RESID 67 (V): HA 3.704 3.704 3.866 -0.162 RESID 67 (V): CA 65.671 65.671 66.035 -0.364 RESID 67 (V): CB 31.416 31.416 31.893 -0.477 RESID 68 (L): N 118.223 118.223 120.619 -2.396 RESID 68 (L): HA 3.720 3.720 3.753 -0.033 RESID 68 (L): CA 58.337 58.337 58.364 -0.027 RESID 68 (L): CB 41.701 41.701 40.955 0.746 RESID 69 (N): N 115.822 115.822 117.406 -1.584 RESID 69 (N): HA 4.258 4.258 4.364 -0.106 RESID 69 (N): CA 55.971 55.971 56.795 -0.825 RESID 69 (N): CB 38.425 38.425 38.237 0.188 RESID 70 (Q): N 121.411 121.411 119.103 2.308 RESID 70 (Q): HA 4.012 4.012 4.149 -0.137 RESID 70 (Q): CA 58.849 58.849 58.494 0.355 RESID 70 (Q): CB 28.149 28.149 28.530 -0.382 RESID 71 (V): N 120.434 120.434 120.430 0.004 RESID 71 (V): HA 3.613 3.613 3.727 -0.114 RESID 71 (V): CA 66.367 66.367 66.417 -0.050 RESID 71 (V): CB 31.585 31.585 31.247 0.338 RESID 72 (R): N 122.174 122.174 120.015 2.159 RESID 72 (R): HA 3.834 3.834 4.112 -0.278 RESID 72 (R): CA 59.718 59.718 58.683 1.035 RESID 72 (R): CB 30.068 30.068 30.164 -0.096 RESID 73 (A): N 120.614 120.614 118.692 1.922 RESID 73 (A): HA 3.953 3.953 4.587 -0.634 RESID 73 (A): CA 54.381 54.381 52.536 1.845 RESID 73 (A): CB 18.135 18.135 20.058 -1.923 RESID 74 (Q): N 114.424 114.424 117.779 -3.355 RESID 74 (Q): HA 4.275 4.275 4.516 -0.241 RESID 74 (Q): CA 54.842 54.842 54.912 -0.070 RESID 74 (Q): CB 28.863 28.863 28.139 0.725 RESID 75 (S): N 113.737 113.737 115.381 -1.644 RESID 75 (S): HA 4.222 4.222 4.914 -0.692 RESID 75 (S): CA 58.931 58.931 56.651 2.280 RESID 75 (S): CB 63.641 63.641 66.827 -3.186 RESID 76 (L): N 132.236 132.236 122.094 10.142 RESID 76 (L): HA 4.049 4.049 4.396 -0.347 RESID 76 (L): CA 56.992 56.992 56.721 0.271 RESID 76 (L): CB 41.652 41.652 41.939 -0.287 RESID 77 (A): N 122.734 122.734 120.822 1.912 RESID 77 (A): HA 3.905 3.905 4.032 -0.127 RESID 77 (A): CA 54.677 54.677 54.516 0.161 RESID 77 (A): CB 18.300 18.300 18.564 -0.264 RESID 78 (E): N 116.091 116.091 115.047 1.044 RESID 78 (E): HA 3.849 3.849 4.035 -0.186 RESID 78 (E): CA 58.714 58.714 58.228 0.486 RESID 78 (E): CB 29.120 29.120 29.244 -0.124 RESID 79 (K): N 119.239 119.239 117.356 1.883 RESID 79 (K): HA 3.940 3.940 4.360 -0.420 RESID 79 (K): CA 58.657 58.657 57.308 1.349 RESID 79 (K): CB 32.541 32.541 33.179 -0.638 RESID 80 (N): N 114.534 114.534 119.087 -4.553 RESID 80 (N): HA 4.577 4.577 4.681 -0.104 RESID 80 (N): CA 52.937 52.937 53.406 -0.469 RESID 80 (N): CB 38.585 38.585 37.407 1.178 RESID 81 (A): N 123.795 123.795 122.150 1.645 RESID 81 (A): HA 4.126 4.126 4.779 -0.653 RESID 81 (A): CA 52.384 52.384 51.899 0.485 RESID 81 (A): CB 19.065 19.065 20.585 -1.520 RESID 82 (Q): N 120.773 120.773 118.258 2.515 RESID 82 (Q): HA 4.246 4.246 4.506 -0.260 RESID 82 (Q): CA 55.792 55.792 55.120 0.672 RESID 82 (Q): CB 28.931 28.931 30.264 -1.333 RESID 83 (V): N 124.751 124.751 118.561 6.190 RESID 83 (V): HA 4.179 4.179 4.409 -0.230 RESID 83 (V): CA 61.998 61.998 61.241 0.757 RESID 83 (V): CB 33.163 33.163 35.155 -1.992 RESID 84 (V): N 117.432 117.432 117.027 0.405 RESID 84 (V): HA 4.637 4.637 4.560 0.077 RESID 84 (V): CA 58.712 58.712 60.396 -1.684 RESID 84 (V): CB 35.158 35.158 34.420 0.738 RESID 85 (L): N 119.969 119.969 122.072 -2.103 RESID 85 (L): HA 4.584 4.584 4.501 0.083 RESID 85 (L): CA 54.538 54.538 55.112 -0.575 RESID 85 (L): CB 42.554 42.554 41.566 0.988 RESID 86 (M): N 120.935 120.935 116.504 4.431 RESID 86 (M): HA 4.493 4.493 4.258 0.235 RESID 86 (M): CA 53.201 53.201 54.275 -1.074 RESID 86 (M): CB 31.619 31.619 31.784 -0.165 RESID 87 (P): HA 4.343 4.343 4.349 -0.006 RESID 87 (P): CA 64.058 64.058 63.719 0.339 RESID 87 (P): CB 31.414 31.414 30.100 1.314 RESID 88 (G): N 113.384 113.384 112.533 0.851 RESID 88 (G): CA 45.567 45.567 45.789 -0.222 RESID 89 (A): N 123.112 123.112 124.940 -1.828 RESID 89 (A): HA 3.863 3.863 3.971 -0.108 RESID 89 (A): CA 55.435 55.435 54.298 1.137 RESID 89 (A): CB 20.206 20.206 18.634 1.572 RESID 90 (R): N 116.517 116.517 117.896 -1.379 RESID 90 (R): HA 3.524 3.524 3.880 -0.356 RESID 90 (R): CA 60.278 60.278 58.576 1.702 RESID 90 (R): CB 29.361 29.361 29.535 -0.174 RESID 91 (E): N 117.674 117.674 119.619 -1.945 RESID 91 (E): HA 3.904 3.904 4.090 -0.186 RESID 91 (E): CA 60.710 60.710 59.722 0.988 RESID 91 (E): CB 28.357 28.357 29.468 -1.111 RESID 92 (V): N 121.435 121.435 119.442 1.993 RESID 92 (V): HA 4.231 4.231 3.987 0.244 RESID 92 (V): CA 65.955 65.955 66.552 -0.597 RESID 92 (V): CB 31.110 31.110 31.875 -0.765 RESID 93 (L): N 122.574 122.574 120.662 1.912 RESID 93 (L): HA 3.958 3.958 3.568 0.390 RESID 93 (L): CA 58.084 58.084 57.448 0.636 RESID 93 (L): CB 40.955 40.955 38.919 2.036 RESID 94 (A): N 118.710 118.710 121.233 -2.523 RESID 94 (A): HA 3.922 3.922 4.224 -0.302 RESID 94 (A): CA 54.930 54.930 55.085 -0.155 RESID 94 (A): CB 18.285 18.285 18.381 -0.096 RESID 95 (W): N 121.304 121.304 121.408 -0.104 RESID 95 (W): HA 4.073 4.073 4.185 -0.112 RESID 95 (W): CA 61.147 61.147 61.755 -0.608 RESID 95 (W): CB 27.769 27.769 29.235 -1.466 RESID 96 (A): N 125.853 125.853 120.485 5.368 RESID 96 (A): HA 2.621 2.621 2.938 -0.317 RESID 96 (A): CA 54.953 54.953 54.662 0.291 RESID 96 (A): CB 17.740 17.740 17.577 0.163 RESID 97 (D): N 118.094 118.094 119.225 -1.131 RESID 97 (D): HA 4.162 4.162 4.255 -0.093 RESID 97 (D): CA 57.550 57.550 57.365 0.185 RESID 97 (D): CB 43.189 43.189 40.879 2.310 RESID 98 (E): N 120.130 120.130 119.353 0.777 RESID 98 (E): HA 3.828 3.828 3.985 -0.157 RESID 98 (E): CA 58.620 58.620 58.594 0.025 RESID 98 (E): CB 29.005 29.005 29.605 -0.600 RESID 99 (S): N 112.957 112.957 111.824 1.133 RESID 99 (S): HA 4.021 4.021 4.104 -0.083 RESID 99 (S): CA 58.908 58.908 59.273 -0.365 RESID 99 (S): CB 62.867 62.867 63.084 -0.216 RESID 100 (G): N 108.185 108.185 107.984 0.201 RESID 100 (G): CA 45.374 45.374 45.418 -0.044 RESID 101 (I): N 123.259 123.259 121.632 1.627 RESID 101 (I): HA 3.415 3.415 3.954 -0.539 RESID 101 (I): CA 61.293 61.293 61.075 0.218 RESID 101 (I): CB 37.746 37.746 36.532 1.214 RESID 102 (Q): N 128.828 128.828 126.973 1.855 RESID 102 (Q): HA 3.988 3.988 4.006 -0.018 RESID 102 (Q): CA 56.172 56.172 56.615 -0.443 RESID 102 (Q): CB 30.265 30.265 28.093 2.172 RESID 103 (Q): N 121.585 121.585 123.148 -1.563 RESID 103 (Q): HA 5.871 5.871 5.314 0.557 RESID 103 (Q): CA 55.881 55.881 55.834 0.047 RESID 103 (Q): CB 33.253 33.253 31.079 2.174 RESID 104 (F): N 120.327 120.327 117.055 3.272 RESID 104 (F): HA 5.377 5.377 5.713 -0.336 RESID 104 (F): CA 55.957 55.957 57.147 -1.190 RESID 104 (F): CB 44.324 44.324 44.312 0.012 RESID 105 (I): N 120.427 120.427 117.108 3.319 RESID 105 (I): HA 5.277 5.277 5.284 -0.007 RESID 105 (I): CA 59.076 59.076 59.853 -0.777 RESID 105 (I): CB 43.036 43.036 42.963 0.073 RESID 106 (Y): N 123.027 123.027 124.533 -1.506 RESID 106 (Y): HA 5.706 5.706 5.581 0.125 RESID 106 (Y): CA 56.801 56.801 56.471 0.330 RESID 106 (Y): CB 38.800 38.800 42.412 -3.612 RESID 107 (T): N 124.164 124.164 118.943 5.221 RESID 107 (T): HA 4.737 4.737 4.400 0.337 RESID 107 (T): CA 57.450 57.450 60.088 -2.638 RESID 107 (T): CB 70.580 70.580 70.406 0.174 RESID 108 (H): CB 29.242 29.242 29.934 -0.692 RESID 109 (K): N 125.156 125.156 120.634 4.522 RESID 109 (K): HA 4.124 4.124 4.211 -0.087 RESID 109 (K): CA 57.887 57.887 56.253 1.634 RESID 109 (K): CB 33.884 33.884 31.899 1.985 RESID 110 (G): N 107.585 107.585 109.286 -1.701 RESID 110 (G): CA 44.252 44.252 44.255 -0.003 RESID 111 (N): N 116.521 116.521 119.189 -2.668 RESID 111 (N): HA 4.577 4.577 4.590 -0.013 RESID 111 (N): CA 55.173 55.173 55.249 -0.076 RESID 111 (N): CB 37.272 37.272 38.619 -1.347 RESID 112 (N): N 119.869 119.869 118.434 1.435 RESID 112 (N): HA 4.578 4.578 4.437 0.141 RESID 112 (N): CA 55.348 55.348 55.936 -0.588 RESID 112 (N): CB 35.821 35.821 38.234 -2.413 RESID 113 (A): N 120.951 120.951 122.406 -1.455 RESID 113 (A): HA 3.547 3.547 3.916 -0.369 RESID 113 (A): CA 55.663 55.663 55.018 0.645 RESID 113 (A): CB 18.456 18.456 17.944 0.512 RESID 114 (F): N 112.128 112.128 116.313 -4.185 RESID 114 (F): HA 3.822 3.822 4.190 -0.368 RESID 114 (F): CA 62.380 62.380 62.234 0.146 RESID 114 (F): CB 38.583 38.583 38.102 0.481 RESID 115 (T): N 114.082 114.082 117.230 -3.148 RESID 115 (T): HA 3.789 3.789 4.044 -0.255 RESID 115 (T): CA 65.689 65.689 67.262 -1.573 RESID 115 (T): CB 68.577 68.577 68.416 0.161 RESID 116 (I): N 121.065 121.065 122.459 -1.394 RESID 116 (I): HA 3.758 3.758 3.591 0.167 RESID 116 (I): CA 64.654 64.654 66.050 -1.396 RESID 116 (I): CB 38.977 38.977 37.633 1.344 RESID 117 (L): N 116.126 116.126 119.711 -3.585 RESID 117 (L): HA 3.735 3.735 4.023 -0.288 RESID 117 (L): CA 57.642 57.642 58.146 -0.504 RESID 117 (L): CB 41.196 41.196 41.026 0.170 RESID 118 (K): N 119.753 119.753 119.998 -0.245 RESID 118 (K): HA 4.260 4.260 3.951 0.309 RESID 118 (K): CA 59.008 59.008 60.295 -1.287 RESID 118 (K): CB 32.072 32.072 32.177 -0.105 RESID 119 (D): N 123.294 123.294 119.606 3.688 RESID 119 (D): HA 4.318 4.318 4.463 -0.145 RESID 119 (D): CA 57.456 57.456 56.715 0.742 RESID 119 (D): CB 39.937 39.937 40.920 -0.984 RESID 120 (L): N 116.265 116.265 117.254 -0.989 RESID 120 (L): HA 4.339 4.339 4.156 0.183 RESID 120 (L): CA 54.787 54.787 56.455 -1.668 RESID 120 (L): CB 42.807 42.807 43.055 -0.248 RESID 121 (G): N 107.679 107.679 104.079 3.600 RESID 121 (G): CA 46.536 46.536 44.708 1.828 RESID 122 (V): N 106.458 106.458 116.235 -9.777 RESID 122 (V): HA 4.736 4.736 4.435 0.301 RESID 122 (V): CA 59.678 59.678 62.231 -2.553 RESID 122 (V): CB 33.131 33.131 32.611 0.520 RESID 123 (E): N 123.570 123.570 121.374 2.196 RESID 123 (E): HA 3.903 3.903 4.478 -0.575 RESID 123 (E): CA 59.787 59.787 57.740 2.047 RESID 123 (E): CB 28.359 28.359 29.792 -1.433 RESID 124 (S): N 111.925 111.925 115.439 -3.514 RESID 124 (S): HA 4.054 4.054 4.204 -0.150 RESID 124 (S): CA 59.945 59.945 61.199 -1.254 RESID 124 (S): CB 62.342 62.342 62.972 -0.630 RESID 125 (Y): N 116.799 116.799 115.957 0.842 RESID 125 (Y): HA 3.901 3.901 4.134 -0.233 RESID 125 (Y): CA 59.927 59.927 58.689 1.238 RESID 125 (Y): CB 37.344 37.344 37.050 0.294 RESID 126 (F): N 114.900 114.900 117.087 -2.187 RESID 126 (F): HA 4.437 4.437 4.846 -0.409 RESID 126 (F): CA 56.868 56.868 56.531 0.337 RESID 126 (F): CB 40.104 40.104 41.184 -1.080 RESID 127 (T): N 123.007 123.007 118.232 4.775 RESID 127 (T): HA 3.890 3.890 4.003 -0.113 RESID 127 (T): CA 66.202 66.202 65.533 0.669 RESID 127 (T): CB 69.043 69.043 69.044 -0.001 RESID 128 (E): N 116.250 116.250 118.887 -2.637 RESID 128 (E): HA 4.632 4.632 4.779 -0.147 RESID 128 (E): CA 57.061 57.061 56.259 0.802 RESID 128 (E): CB 32.666 32.666 33.179 -0.513 RESID 129 (I): N 127.170 127.170 124.883 2.287 RESID 129 (I): HA 4.182 4.182 4.491 -0.309 RESID 129 (I): CA 61.410 61.410 60.659 0.751 RESID 129 (I): CB 39.038 39.038 38.359 0.679 RESID 130 (L): N 128.197 128.197 128.040 0.157 RESID 130 (L): HA 5.085 5.085 4.522 0.563 RESID 130 (L): CA 53.385 53.385 55.505 -2.120 RESID 130 (L): CB 44.029 44.029 43.017 1.012 RESID 131 (T): N 113.134 113.134 113.831 -0.697 RESID 131 (T): HA 5.450 5.450 4.723 0.727 RESID 131 (T): CA 59.538 59.538 59.473 0.065 RESID 131 (T): CB 71.719 71.719 71.287 0.432 RESID 132 (S): N 117.025 117.025 115.911 1.114 RESID 132 (S): HA 4.563 4.563 4.051 0.511 RESID 132 (S): CA 60.584 60.584 61.098 -0.514 RESID 132 (S): CB 62.613 62.613 62.806 -0.193 RESID 133 (Q): N 119.901 119.901 120.280 -0.379 RESID 133 (Q): HA 4.420 4.420 4.143 0.277 RESID 133 (Q): CA 55.509 55.509 57.698 -2.189 RESID 133 (Q): CB 29.113 29.113 28.128 0.985 RESID 134 (S): N 115.961 115.961 113.335 2.626 RESID 134 (S): HA 4.290 4.290 4.068 0.222 RESID 134 (S): CA 60.999 60.999 59.993 1.006 RESID 134 (S): CB 63.306 63.306 63.666 -0.360 RESID 135 (G): N 106.469 106.469 109.392 -2.923 RESID 135 (G): CA 45.304 45.304 44.949 0.355 RESID 136 (F): N 119.126 119.126 120.908 -1.782 RESID 136 (F): HA 4.720 4.720 4.362 0.358 RESID 136 (F): CA 56.865 56.865 57.683 -0.818 RESID 136 (F): CB 40.494 40.494 39.332 1.162 RESID 137 (V): N 123.508 123.508 119.662 3.846 RESID 137 (V): HA 3.781 3.781 3.986 -0.205 RESID 137 (V): CA 63.511 63.511 63.989 -0.478 RESID 137 (V): CB 31.403 31.403 31.961 -0.558 RESID 138 (R): N 125.266 125.266 123.303 1.963 RESID 138 (R): HA 4.088 4.088 4.327 -0.239 RESID 138 (R): CA 56.883 56.883 55.266 1.617 RESID 138 (R): CB 31.299 31.299 28.471 2.828 RESID 140 (P): HA 4.171 4.171 4.596 -0.425 RESID 140 (P): CA 63.902 63.902 62.705 1.198 RESID 140 (P): CB 32.508 32.508 32.389 0.119 RESID 141 (S): N 122.628 122.628 118.244 4.384 RESID 141 (S): HA 4.647 4.647 4.765 -0.118 RESID 141 (S): CA 57.046 57.046 55.145 1.901 RESID 141 (S): CB 63.590 63.590 63.830 -0.240 RESID 142 (P): HA 4.530 4.530 4.405 0.125 RESID 142 (P): CA 63.582 63.582 64.418 -0.836 RESID 142 (P): CB 33.353 33.353 32.287 1.066 RESID 143 (E): N 122.858 122.858 118.061 4.797 RESID 143 (E): HA 3.756 3.756 3.858 -0.102 RESID 143 (E): CA 61.767 61.767 59.269 2.498 RESID 143 (E): CB 30.363 30.363 28.216 2.147 RESID 144 (A): N 119.464 119.464 120.247 -0.783 RESID 144 (A): HA 2.565 2.565 2.702 -0.137 RESID 144 (A): CA 54.814 54.814 53.870 0.944 RESID 144 (A): CB 18.091 18.091 16.942 1.149 RESID 145 (A): N 115.442 115.442 121.069 -5.627 RESID 145 (A): HA 3.714 3.714 3.829 -0.115 RESID 145 (A): CA 55.010 55.010 54.579 0.431 RESID 145 (A): CB 17.786 17.786 18.264 -0.478 RESID 146 (T): N 114.397 114.397 116.846 -2.449 RESID 146 (T): HA 3.557 3.557 3.821 -0.264 RESID 146 (T): CA 66.495 66.495 68.318 -1.823 RESID 146 (T): CB 68.300 68.300 68.671 -0.371 RESID 147 (Y): N 119.928 119.928 122.314 -2.386 RESID 147 (Y): HA 4.234 4.234 4.116 0.118 RESID 147 (Y): CA 60.170 60.170 61.794 -1.624 RESID 147 (Y): CB 37.540 37.540 38.349 -0.809 RESID 148 (L): N 120.501 120.501 118.677 1.824 RESID 148 (L): HA 3.527 3.527 3.843 -0.316 RESID 148 (L): CA 57.700 57.700 58.112 -0.412 RESID 148 (L): CB 42.129 42.129 41.130 0.999 RESID 149 (L): N 117.961 117.961 118.955 -0.994 RESID 149 (L): HA 3.523 3.523 4.021 -0.498 RESID 149 (L): CA 58.605 58.605 57.528 1.077 RESID 149 (L): CB 41.636 41.636 40.985 0.651 RESID 150 (D): N 115.806 115.806 118.362 -2.556 RESID 150 (D): HA 4.273 4.273 4.372 -0.099 RESID 150 (D): CA 56.308 56.308 56.341 -0.033 RESID 150 (D): CB 41.280 41.280 40.598 0.682 RESID 151 (K): N 120.627 120.627 118.207 2.420 RESID 151 (K): HA 3.548 3.548 3.955 -0.407 RESID 151 (K): CA 59.473 59.473 58.359 1.114 RESID 151 (K): CB 32.847 32.847 32.958 -0.111 RESID 152 (Y): N 111.882 111.882 117.383 -5.501 RESID 152 (Y): HA 4.338 4.338 4.549 -0.211 RESID 152 (Y): CA 58.205 58.205 57.529 0.676 RESID 152 (Y): CB 37.017 37.017 39.980 -2.963 RESID 153 (Q): N 117.831 117.831 115.487 2.344 RESID 153 (Q): HA 3.935 3.935 3.946 -0.011 RESID 153 (Q): CA 56.255 56.255 56.790 -0.535 RESID 153 (Q): CB 25.780 25.780 25.771 0.009 RESID 154 (L): N 117.373 117.373 118.623 -1.250 RESID 154 (L): HA 4.148 4.148 4.441 -0.293 RESID 154 (L): CA 53.615 53.615 53.883 -0.268 RESID 154 (L): CB 41.724 41.724 43.270 -1.546 RESID 155 (N): N 118.564 118.564 117.758 0.806 RESID 155 (N): HA 4.881 4.881 4.976 -0.095 RESID 155 (N): CA 51.682 51.682 52.509 -0.827 RESID 155 (N): CB 40.198 40.198 40.152 0.046 RESID 156 (S): N 127.297 127.297 116.842 10.455 RESID 156 (S): HA 3.732 3.732 4.201 -0.469 RESID 156 (S): CA 62.952 62.952 61.280 1.672 RESID 156 (S): CB 62.077 62.077 63.288 -1.211 RESID 157 (D): N 117.391 117.391 120.540 -3.149 RESID 157 (D): HA 4.421 4.421 4.449 -0.028 RESID 157 (D): CA 55.867 55.867 55.977 -0.110 RESID 157 (D): CB 40.399 40.399 40.885 -0.486 RESID 158 (N): N 114.852 114.852 114.319 0.533 RESID 158 (N): HA 5.069 5.069 4.875 0.194 RESID 158 (N): CA 51.617 51.617 53.284 -1.667 RESID 158 (N): CB 40.756 40.756 38.953 1.803 RESID 159 (T): N 117.228 117.228 116.453 0.775 RESID 159 (T): HA 5.324 5.324 5.237 0.087 RESID 159 (T): CA 62.577 62.577 61.704 0.873 RESID 159 (T): CB 69.772 69.772 70.439 -0.667 RESID 160 (Y): N 124.030 124.030 127.007 -2.977 RESID 160 (Y): HA 4.612 4.612 4.861 -0.249 RESID 160 (Y): CA 55.231 55.231 56.501 -1.270 RESID 160 (Y): CB 40.746 40.746 40.388 0.358 RESID 161 (Y): N 124.249 124.249 125.535 -1.286 RESID 161 (Y): HA 5.806 5.806 4.949 0.857 RESID 161 (Y): CA 56.462 56.462 55.972 0.490 RESID 161 (Y): CB 40.141 40.141 38.654 1.487 RESID 162 (I): N 131.645 131.645 129.430 2.215 RESID 162 (I): HA 4.972 4.972 4.149 0.823 RESID 162 (I): CA 60.034 60.034 60.941 -0.907 RESID 162 (I): CB 37.221 37.221 35.456 1.765 RESID 163 (G): N 109.681 109.681 113.660 -3.979 RESID 163 (G): CA 45.523 45.523 44.458 1.065 RESID 164 (D): N 113.822 113.822 118.629 -4.807 RESID 164 (D): HA 5.064 5.064 5.059 0.005 RESID 164 (D): CA 53.345 53.345 54.651 -1.306 RESID 164 (D): CB 41.876 41.876 42.508 -0.632 RESID 165 (R): N 119.576 119.576 119.381 0.195 RESID 165 (R): HA 5.091 5.091 4.557 0.534 RESID 165 (R): CA 54.305 54.305 56.192 -1.887 RESID 165 (R): CB 34.387 34.387 30.794 3.593 RESID 166 (T): N 120.316 120.316 112.609 7.707 RESID 166 (T): HA 3.715 3.715 4.546 -0.831 RESID 166 (T): CA 66.995 66.995 63.254 3.741 RESID 166 (T): CB 67.943 67.943 69.406 -1.463 RESID 167 (L): N 120.408 120.408 122.492 -2.084 RESID 167 (L): HA 4.106 4.106 4.229 -0.123 RESID 167 (L): CA 57.541 57.541 56.984 0.557 RESID 167 (L): CB 42.120 42.120 41.870 0.250 RESID 168 (D): N 118.800 118.800 118.003 0.797 RESID 168 (D): HA 4.431 4.431 4.739 -0.308 RESID 168 (D): CA 57.240 57.240 56.762 0.478 RESID 168 (D): CB 40.862 40.862 39.924 0.938 RESID 169 (V): N 119.820 119.820 119.750 0.070 RESID 169 (V): HA 3.620 3.620 3.686 -0.066 RESID 169 (V): CA 65.980 65.980 62.931 3.049 RESID 169 (V): CB 31.171 31.171 31.877 -0.706 RESID 170 (E): N 118.557 118.557 121.270 -2.713 RESID 170 (E): HA 3.749 3.749 3.857 -0.108 RESID 170 (E): CA 59.353 59.353 60.194 -0.841 RESID 170 (E): CB 29.208 29.208 29.392 -0.184 RESID 171 (F): N 119.706 119.706 116.993 2.713 RESID 171 (F): HA 4.400 4.400 4.289 0.111 RESID 171 (F): CA 59.306 59.306 60.071 -0.765 RESID 171 (F): CB 39.393 39.393 37.843 1.550 RESID 172 (A): N 123.752 123.752 122.587 1.165 RESID 172 (A): HA 3.343 3.343 3.438 -0.095 RESID 172 (A): CA 54.638 54.638 54.765 -0.127 RESID 172 (A): CB 18.505 18.505 17.561 0.944 RESID 173 (Q): N 118.543 118.543 119.346 -0.803 RESID 173 (Q): HA 3.263 3.263 3.756 -0.493 RESID 173 (Q): CA 58.850 58.850 58.484 0.365 RESID 173 (Q): CB 27.690 27.690 28.460 -0.770 RESID 174 (N): N 118.639 118.639 118.757 -0.118 RESID 174 (N): HA 4.259 4.259 4.500 -0.241 RESID 174 (N): CA 54.632 54.632 55.557 -0.925 RESID 174 (N): CB 37.060 37.060 38.153 -1.093 RESID 175 (S): N 113.373 113.373 114.048 -0.675 RESID 175 (S): HA 4.065 4.065 4.448 -0.383 RESID 175 (S): CA 58.692 58.692 58.855 -0.163 RESID 175 (S): CB 63.575 63.575 64.144 -0.569 RESID 176 (G): N 109.599 109.599 109.291 0.308 RESID 176 (G): CA 45.692 45.692 45.696 -0.004 RESID 177 (I): N 110.604 110.604 112.105 -1.501 RESID 177 (I): HA 5.041 5.041 5.051 -0.010 RESID 177 (I): CA 58.893 58.893 58.852 0.041 RESID 177 (I): CB 38.635 38.635 41.191 -2.556 RESID 178 (Q): N 117.813 117.813 117.980 -0.167 RESID 178 (Q): HA 4.319 4.319 4.699 -0.380 RESID 178 (Q): CA 54.267 54.267 53.882 0.385 RESID 178 (Q): CB 31.266 31.266 31.201 0.065 RESID 179 (S): N 113.682 113.682 115.299 -1.617 RESID 179 (S): HA 5.601 5.601 5.256 0.345 RESID 179 (S): CA 55.517 55.517 57.792 -2.275 RESID 179 (S): CB 64.547 64.547 65.934 -1.387 RESID 180 (I): N 130.824 130.824 126.205 4.619 RESID 180 (I): HA 4.904 4.904 4.665 0.239 RESID 180 (I): CA 60.730 60.730 60.050 0.680 RESID 180 (I): CB 39.280 39.280 37.816 1.464 RESID 181 (N): N 125.980 125.980 124.031 1.949 RESID 181 (N): HA 5.671 5.671 4.959 0.712 RESID 181 (N): CA 51.075 51.075 52.175 -1.101 RESID 181 (N): CB 43.432 43.432 39.691 3.741 RESID 182 (F): N 123.613 123.613 117.790 5.823 RESID 182 (F): HA 5.109 5.109 4.698 0.411 RESID 182 (F): CA 59.022 59.022 60.409 -1.387 RESID 182 (F): CB 40.331 40.331 39.309 1.022 RESID 183 (L): N 122.398 122.398 113.427 8.971 RESID 183 (L): HA 4.400 4.400 4.751 -0.351 RESID 183 (L): CA 53.821 53.821 53.233 0.588 RESID 183 (L): CB 42.719 42.719 44.250 -1.531 RESID 184 (E): N 116.574 116.574 121.102 -4.528 RESID 184 (E): HA 3.940 3.940 4.281 -0.341 RESID 184 (E): CA 55.430 55.430 57.042 -1.612 RESID 184 (E): CB 30.780 30.780 30.402 0.378 RESID 185 (S): N 114.820 114.820 118.046 -3.226 RESID 185 (S): HA 4.601 4.601 4.688 -0.087 RESID 185 (S): CA 56.629 56.629 57.849 -1.220 RESID 185 (S): CB 64.665 64.665 65.013 -0.348 RESID 186 (T): N 115.455 115.455 117.658 -2.203 RESID 186 (T): HA 4.152 4.152 4.595 -0.443 RESID 186 (T): CA 62.539 62.539 61.727 0.812 RESID 186 (T): CB 68.705 68.705 68.248 0.457 RESID 187 (Y): N 123.322 123.322 122.304 1.018 RESID 187 (Y): HA 4.615 4.615 4.663 -0.048 RESID 187 (Y): CA 56.240 56.240 56.960 -0.720 RESID 187 (Y): CB 37.176 37.176 40.572 -3.396 RESID 188 (E): N 133.693 133.693 120.770 12.923 RESID 188 (E): HA 3.800 3.800 4.328 -0.528 RESID 188 (E): CA 58.389 58.389 56.493 1.896 RESID 188 (E): CB 28.479 28.479 30.505 -2.026 RESID 189 (G): CA 45.383 45.383 44.963 0.420 RESID 190 (N): N 117.760 117.760 117.743 0.017 RESID 190 (N): HA 5.371 5.371 4.981 0.390 RESID 190 (N): CA 52.942 52.942 53.085 -0.143 RESID 190 (N): CB 42.010 42.010 39.490 2.520 RESID 191 (H): N 125.920 125.920 121.926 3.994 RESID 191 (H): HA 4.436 4.436 4.827 -0.391 RESID 191 (H): CA 54.051 54.051 55.540 -1.489 RESID 191 (H): CB 28.771 28.771 33.304 -4.533 RESID 192 (R): N 125.626 125.626 122.659 2.967 RESID 192 (R): HA 5.029 5.029 5.130 -0.101 RESID 192 (R): CA 55.781 55.781 55.373 0.408 RESID 192 (R): CB 30.357 30.357 31.956 -1.599 RESID 193 (I): N 120.996 120.996 118.195 2.801 RESID 193 (I): HA 4.508 4.508 4.923 -0.415 RESID 193 (I): CA 59.286 59.286 58.283 1.002 RESID 193 (I): CB 41.468 41.468 41.641 -0.173 RESID 194 (Q): N 116.823 116.823 119.990 -3.167 RESID 194 (Q): HA 4.619 4.619 4.716 -0.097 RESID 194 (Q): CA 55.862 55.862 55.875 -0.013 RESID 194 (Q): CB 30.379 30.379 30.684 -0.305 RESID 195 (A): N 121.893 121.893 120.596 1.297 RESID 195 (A): HA 4.649 4.649 4.817 -0.168 RESID 195 (A): CA 50.744 50.744 51.019 -0.275 RESID 195 (A): CB 21.711 21.711 20.658 1.053 RESID 196 (L): N 122.418 122.418 120.772 1.646 RESID 196 (L): HA 3.931 3.931 4.221 -0.290 RESID 196 (L): CA 58.151 58.151 57.437 0.714 RESID 196 (L): CB 40.945 40.945 41.823 -0.878 RESID 197 (A): N 117.953 117.953 120.345 -2.392 RESID 197 (A): HA 3.933 3.933 4.037 -0.104 RESID 197 (A): CA 53.997 53.997 54.393 -0.396 RESID 197 (A): CB 18.263 18.263 17.707 0.556 RESID 198 (D): N 115.994 115.994 118.977 -2.983 RESID 198 (D): HA 4.177 4.177 4.470 -0.293 RESID 198 (D): CA 55.874 55.874 55.690 0.184 RESID 198 (D): CB 41.095 41.095 40.729 0.366 RESID 199 (I): N 120.350 120.350 119.761 0.589 RESID 199 (I): HA 3.184 3.184 3.501 -0.317 RESID 199 (I): CA 66.489 66.489 65.183 1.306 RESID 199 (I): CB 37.038 37.038 37.906 -0.868 RESID 200 (S): N 111.475 111.475 114.912 -3.437 RESID 200 (S): HA 2.845 2.845 3.078 -0.233 RESID 200 (S): CA 60.718 60.718 61.373 -0.655 RESID 200 (S): CB 60.653 60.653 61.953 -1.300 RESID 201 (R): N 119.614 119.614 121.576 -1.962 RESID 201 (R): HA 3.981 3.981 4.041 -0.060 RESID 201 (R): CA 57.621 57.621 58.527 -0.906 RESID 201 (R): CB 29.644 29.644 29.776 -0.132 RESID 202 (I): N 119.347 119.347 119.556 -0.209 RESID 202 (I): HA 3.388 3.388 3.377 0.011 RESID 202 (I): CA 64.107 64.107 64.941 -0.834 RESID 202 (I): CB 37.519 37.519 37.270 0.249 RESID 203 (F): N 115.479 115.479 114.492 0.987 RESID 203 (F): HA 4.260 4.260 4.343 -0.083 RESID 203 (F): CA 58.686 58.686 58.975 -0.289 RESID 203 (F): CB 40.070 40.070 38.938 1.132 RESID 204 (E): N 120.316 120.316 117.928 2.388 RESID 204 (E): HA 4.385 4.385 4.458 -0.073 RESID 204 (E): CA 56.706 56.706 56.102 0.605 RESID 204 (E): CB 30.363 30.363 29.012 1.351 RESID 205 (T): N 114.855 114.855 112.215 2.640 RESID 205 (T): HA 4.308 4.308 3.847 0.461 RESID 205 (T): CA 61.673 61.673 63.707 -2.034 RESID 205 (T): CB 69.606 69.606 68.016 1.590 N HA C CA CB H RESID 3 (K): 0.773 0.100 ----- -0.835 0.901 ----- RESID 4 (T): 3.019 0.022 ----- 1.011 -0.628 ----- RESID 5 (A): 0.148 0.259 ----- 0.061 2.000 ----- RESID 6 (F): 0.765 -0.041 ----- -3.742 -2.541 ----- RESID 7 (I): 3.278 -0.588 ----- -1.040 -2.138 ----- RESID 8 (W): 1.483 -0.720 ----- 2.053 -2.510 ----- RESID 9 (D): 2.395 -0.286 ----- 1.073 -1.728 ----- RESID 10 (L): ----- ----- ----- ----- 0.300 ----- RESID 11 (D): ----- -0.409 ----- 2.072 -2.019 ----- RESID 12 (G): 9.473 ----- ----- 0.359 ----- ----- RESID 13 (T): -0.580 0.001 ----- -0.156 -1.325 ----- RESID 14 (L): -5.849 -0.177 ----- 0.940 1.368 ----- RESID 15 (L): -1.736 -0.307 ----- -0.385 -2.288 ----- RESID 16 (D): 4.452 0.245 ----- -1.364 -1.241 ----- RESID 17 (S): -0.812 0.206 ----- -1.074 0.560 ----- RESID 18 (Y): -0.669 0.113 ----- 2.695 -0.789 ----- RESID 19 (E): -0.659 0.136 ----- 0.432 -1.240 ----- RESID 20 (A): 1.513 -0.222 ----- 0.197 -0.258 ----- RESID 21 (I): 0.083 -0.008 ----- -0.873 0.456 ----- RESID 22 (L): 2.027 0.053 ----- 0.312 -1.434 ----- RESID 23 (S): 2.631 0.047 ----- 1.441 -0.360 ----- RESID 24 (G): 0.457 ----- ----- -0.076 ----- ----- RESID 25 (I): 2.692 -0.480 ----- 0.596 -0.755 ----- RESID 26 (E): 2.130 -0.551 ----- 0.363 0.230 ----- RESID 27 (E): -0.413 -0.131 ----- 0.085 0.222 ----- RESID 28 (T): 0.524 -0.339 ----- -0.034 -0.831 ----- RESID 29 (F): 1.510 -0.031 ----- -0.959 -3.305 ----- RESID 30 (A): 0.282 0.123 ----- 0.154 -0.649 ----- RESID 31 (Q): -0.906 -0.214 ----- 0.228 -1.224 ----- RESID 32 (F): -1.914 -0.139 ----- 0.224 0.886 ----- RESID 33 (S): -0.841 -0.188 ----- -0.696 -1.174 ----- RESID 34 (I): -0.675 -0.353 ----- -1.028 0.806 ----- RESID 35 (P): ----- -0.320 ----- 1.222 0.634 ----- RESID 36 (Y): -0.154 0.284 ----- -1.979 2.022 ----- RESID 37 (D): 5.285 -0.138 ----- -1.071 -0.078 ----- RESID 38 (K): -0.681 -0.758 ----- 2.359 1.000 ----- RESID 39 (E): -5.518 -0.152 ----- -1.257 -0.747 ----- RESID 40 (K): 0.808 -0.009 ----- -0.967 0.208 ----- RESID 41 (V): 3.594 -0.092 ----- 0.693 0.063 ----- RESID 42 (R): 0.187 -0.330 ----- 0.629 0.106 ----- RESID 43 (E): -3.266 -0.187 ----- -0.159 0.231 ----- RESID 44 (F): -0.302 -0.293 ----- 0.581 -0.244 ----- RESID 45 (I): -2.036 -0.495 ----- 1.001 0.214 ----- RESID 46 (F): 0.961 -0.324 ----- 1.455 -0.520 ----- RESID 47 (K): 1.940 -0.268 ----- 1.177 -1.746 ----- RESID 48 (Y): 2.926 -0.027 ----- 0.439 -3.756 ----- RESID 49 (S): -4.319 0.073 ----- 1.304 0.704 ----- RESID 50 (V): ----- 0.003 ----- 1.119 -0.413 ----- RESID 51 (Q): 0.995 -0.123 ----- 0.425 -0.884 ----- RESID 52 (D): -4.579 -0.140 ----- 0.414 -0.043 ----- RESID 53 (L): 0.313 0.417 ----- 0.234 -0.642 ----- RESID 54 (L): -1.145 0.017 ----- -0.126 -1.349 ----- RESID 55 (V): -1.836 -0.160 ----- 0.400 1.243 ----- RESID 56 (R): 2.265 -0.114 ----- 0.835 1.026 ----- RESID 57 (V): -2.190 -0.285 ----- 1.348 -1.222 ----- RESID 58 (A): -0.204 -0.215 ----- -0.015 -0.549 ----- RESID 59 (E): -0.078 -0.108 ----- 0.840 -0.289 ----- RESID 60 (D): 1.654 -0.303 ----- 2.218 -0.224 ----- RESID 61 (R): -3.345 -0.281 ----- -0.363 -1.793 ----- RESID 62 (N): 0.113 -0.384 ----- 0.344 -1.280 ----- RESID 63 (L): -2.249 -0.063 ----- -1.066 0.807 ----- RESID 64 (D): 2.753 -0.212 ----- -0.440 -2.360 ----- RESID 65 (V): 3.678 -0.289 ----- 0.580 -0.693 ----- RESID 66 (E): 1.613 0.103 ----- -1.312 -0.664 ----- RESID 67 (V): 0.686 -0.162 ----- -0.364 -0.477 ----- RESID 68 (L): -2.396 -0.033 ----- -0.027 0.746 ----- RESID 69 (N): -1.584 -0.106 ----- -0.825 0.188 ----- RESID 70 (Q): 2.308 -0.137 ----- 0.355 -0.382 ----- RESID 71 (V): 0.004 -0.114 ----- -0.050 0.338 ----- RESID 72 (R): 2.159 -0.278 ----- 1.035 -0.096 ----- RESID 73 (A): 1.922 -0.634 ----- 1.845 -1.923 ----- RESID 74 (Q): -3.355 -0.241 ----- -0.070 0.725 ----- RESID 75 (S): -1.644 -0.692 ----- 2.280 -3.186 ----- RESID 76 (L): 10.142 -0.347 ----- 0.271 -0.287 ----- RESID 77 (A): 1.912 -0.127 ----- 0.161 -0.264 ----- RESID 78 (E): 1.044 -0.186 ----- 0.486 -0.124 ----- RESID 79 (K): 1.883 -0.420 ----- 1.349 -0.638 ----- RESID 80 (N): -4.553 -0.104 ----- -0.469 1.178 ----- RESID 81 (A): 1.645 -0.653 ----- 0.485 -1.520 ----- RESID 82 (Q): 2.515 -0.260 ----- 0.672 -1.333 ----- RESID 83 (V): 6.190 -0.230 ----- 0.757 -1.992 ----- RESID 84 (V): 0.405 0.077 ----- -1.684 0.738 ----- RESID 85 (L): -2.103 0.083 ----- -0.575 0.988 ----- RESID 86 (M): 4.431 0.235 ----- -1.074 -0.165 ----- RESID 87 (P): ----- -0.006 ----- 0.339 1.314 ----- RESID 88 (G): 0.851 ----- ----- -0.222 ----- ----- RESID 89 (A): -1.828 -0.108 ----- 1.137 1.572 ----- RESID 90 (R): -1.379 -0.356 ----- 1.702 -0.174 ----- RESID 91 (E): -1.945 -0.186 ----- 0.988 -1.111 ----- RESID 92 (V): 1.993 0.244 ----- -0.597 -0.765 ----- RESID 93 (L): 1.912 0.390 ----- 0.636 2.036 ----- RESID 94 (A): -2.523 -0.302 ----- -0.155 -0.096 ----- RESID 95 (W): -0.104 -0.112 ----- -0.608 -1.466 ----- RESID 96 (A): 5.368 -0.317 ----- 0.291 0.163 ----- RESID 97 (D): -1.131 -0.093 ----- 0.185 2.310 ----- RESID 98 (E): 0.777 -0.157 ----- 0.025 -0.600 ----- RESID 99 (S): 1.133 -0.083 ----- -0.365 -0.216 ----- RESID 100 (G): 0.201 ----- ----- -0.044 ----- ----- RESID 101 (I): 1.627 -0.539 ----- 0.218 1.214 ----- RESID 102 (Q): 1.855 -0.018 ----- -0.443 2.172 ----- RESID 103 (Q): -1.563 0.557 ----- 0.047 2.174 ----- RESID 104 (F): 3.272 -0.336 ----- -1.190 0.012 ----- RESID 105 (I): 3.319 -0.007 ----- -0.777 0.073 ----- RESID 106 (Y): -1.506 0.125 ----- 0.330 -3.612 ----- RESID 107 (T): 5.221 0.337 ----- -2.638 0.174 ----- RESID 108 (H): ----- ----- ----- ----- -0.692 ----- RESID 109 (K): 4.522 -0.087 ----- 1.634 1.985 ----- RESID 110 (G): -1.701 ----- ----- -0.003 ----- ----- RESID 111 (N): -2.668 -0.013 ----- -0.076 -1.347 ----- RESID 112 (N): 1.435 0.141 ----- -0.588 -2.413 ----- RESID 113 (A): -1.455 -0.369 ----- 0.645 0.512 ----- RESID 114 (F): -4.185 -0.368 ----- 0.146 0.481 ----- RESID 115 (T): -3.148 -0.255 ----- -1.573 0.161 ----- RESID 116 (I): -1.394 0.167 ----- -1.396 1.344 ----- RESID 117 (L): -3.585 -0.288 ----- -0.504 0.170 ----- RESID 118 (K): -0.245 0.309 ----- -1.287 -0.105 ----- RESID 119 (D): 3.688 -0.145 ----- 0.742 -0.984 ----- RESID 120 (L): -0.989 0.183 ----- -1.668 -0.248 ----- RESID 121 (G): 3.600 ----- ----- 1.828 ----- ----- RESID 122 (V): -9.777 0.301 ----- -2.553 0.520 ----- RESID 123 (E): 2.196 -0.575 ----- 2.047 -1.433 ----- RESID 124 (S): -3.514 -0.150 ----- -1.254 -0.630 ----- RESID 125 (Y): 0.842 -0.233 ----- 1.238 0.294 ----- RESID 126 (F): -2.187 -0.409 ----- 0.337 -1.080 ----- RESID 127 (T): 4.775 -0.113 ----- 0.669 -0.001 ----- RESID 128 (E): -2.637 -0.147 ----- 0.802 -0.513 ----- RESID 129 (I): 2.287 -0.309 ----- 0.751 0.679 ----- RESID 130 (L): 0.157 0.563 ----- -2.120 1.012 ----- RESID 131 (T): -0.697 0.727 ----- 0.065 0.432 ----- RESID 132 (S): 1.114 0.511 ----- -0.514 -0.193 ----- RESID 133 (Q): -0.379 0.277 ----- -2.189 0.985 ----- RESID 134 (S): 2.626 0.222 ----- 1.006 -0.360 ----- RESID 135 (G): -2.923 ----- ----- 0.355 ----- ----- RESID 136 (F): -1.782 0.358 ----- -0.818 1.162 ----- RESID 137 (V): 3.846 -0.205 ----- -0.478 -0.558 ----- RESID 138 (R): 1.963 -0.239 ----- 1.617 2.828 ----- RESID 140 (P): ----- -0.425 ----- 1.198 0.119 ----- RESID 141 (S): 4.384 -0.118 ----- 1.901 -0.240 ----- RESID 142 (P): ----- 0.125 ----- -0.836 1.066 ----- RESID 143 (E): 4.797 -0.102 ----- 2.498 2.147 ----- RESID 144 (A): -0.783 -0.137 ----- 0.944 1.149 ----- RESID 145 (A): -5.627 -0.115 ----- 0.431 -0.478 ----- RESID 146 (T): -2.449 -0.264 ----- -1.823 -0.371 ----- RESID 147 (Y): -2.386 0.118 ----- -1.624 -0.809 ----- RESID 148 (L): 1.824 -0.316 ----- -0.412 0.999 ----- RESID 149 (L): -0.994 -0.498 ----- 1.077 0.651 ----- RESID 150 (D): -2.556 -0.099 ----- -0.033 0.682 ----- RESID 151 (K): 2.420 -0.407 ----- 1.114 -0.111 ----- RESID 152 (Y): -5.501 -0.211 ----- 0.676 -2.963 ----- RESID 153 (Q): 2.344 -0.011 ----- -0.535 0.009 ----- RESID 154 (L): -1.250 -0.293 ----- -0.268 -1.546 ----- RESID 155 (N): 0.806 -0.095 ----- -0.827 0.046 ----- RESID 156 (S): 10.455 -0.469 ----- 1.672 -1.211 ----- RESID 157 (D): -3.149 -0.028 ----- -0.110 -0.486 ----- RESID 158 (N): 0.533 0.194 ----- -1.667 1.803 ----- RESID 159 (T): 0.775 0.087 ----- 0.873 -0.667 ----- RESID 160 (Y): -2.977 -0.249 ----- -1.270 0.358 ----- RESID 161 (Y): -1.286 0.857 ----- 0.490 1.487 ----- RESID 162 (I): 2.215 0.823 ----- -0.907 1.765 ----- RESID 163 (G): -3.979 ----- ----- 1.065 ----- ----- RESID 164 (D): -4.807 0.005 ----- -1.306 -0.632 ----- RESID 165 (R): 0.195 0.534 ----- -1.887 3.593 ----- RESID 166 (T): 7.707 -0.831 ----- 3.741 -1.463 ----- RESID 167 (L): -2.084 -0.123 ----- 0.557 0.250 ----- RESID 168 (D): 0.797 -0.308 ----- 0.478 0.938 ----- RESID 169 (V): 0.070 -0.066 ----- 3.049 -0.706 ----- RESID 170 (E): -2.713 -0.108 ----- -0.841 -0.184 ----- RESID 171 (F): 2.713 0.111 ----- -0.765 1.550 ----- RESID 172 (A): 1.165 -0.095 ----- -0.127 0.944 ----- RESID 173 (Q): -0.803 -0.493 ----- 0.365 -0.770 ----- RESID 174 (N): -0.118 -0.241 ----- -0.925 -1.093 ----- RESID 175 (S): -0.675 -0.383 ----- -0.163 -0.569 ----- RESID 176 (G): 0.308 ----- ----- -0.004 ----- ----- RESID 177 (I): -1.501 -0.010 ----- 0.041 -2.556 ----- RESID 178 (Q): -0.167 -0.380 ----- 0.385 0.065 ----- RESID 179 (S): -1.617 0.345 ----- -2.275 -1.387 ----- RESID 180 (I): 4.619 0.239 ----- 0.680 1.464 ----- RESID 181 (N): 1.949 0.712 ----- -1.101 3.741 ----- RESID 182 (F): 5.823 0.411 ----- -1.387 1.022 ----- RESID 183 (L): 8.971 -0.351 ----- 0.588 -1.531 ----- RESID 184 (E): -4.528 -0.341 ----- -1.612 0.378 ----- RESID 185 (S): -3.226 -0.087 ----- -1.220 -0.348 ----- RESID 186 (T): -2.203 -0.443 ----- 0.812 0.457 ----- RESID 187 (Y): 1.018 -0.048 ----- -0.720 -3.396 ----- RESID 188 (E): 12.923 -0.528 ----- 1.896 -2.026 ----- RESID 189 (G): ----- ----- ----- 0.420 ----- ----- RESID 190 (N): 0.017 0.390 ----- -0.143 2.520 ----- RESID 191 (H): 3.994 -0.391 ----- -1.489 -4.533 ----- RESID 192 (R): 2.967 -0.101 ----- 0.408 -1.599 ----- RESID 193 (I): 2.801 -0.415 ----- 1.002 -0.173 ----- RESID 194 (Q): -3.167 -0.097 ----- -0.013 -0.305 ----- RESID 195 (A): 1.297 -0.168 ----- -0.275 1.053 ----- RESID 196 (L): 1.646 -0.290 ----- 0.714 -0.878 ----- RESID 197 (A): -2.392 -0.104 ----- -0.396 0.556 ----- RESID 198 (D): -2.983 -0.293 ----- 0.184 0.366 ----- RESID 199 (I): 0.589 -0.317 ----- 1.306 -0.868 ----- RESID 200 (S): -3.437 -0.233 ----- -0.655 -1.300 ----- RESID 201 (R): -1.962 -0.060 ----- -0.906 -0.132 ----- RESID 202 (I): -0.209 0.011 ----- -0.834 0.249 ----- RESID 203 (F): 0.987 -0.083 ----- -0.289 1.132 ----- RESID 204 (E): 2.388 -0.073 ----- 0.605 1.351 ----- RESID 205 (T): 2.640 0.461 ----- -2.034 1.590 ----- DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 194 Average Difference: -0.385 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 202 Average Difference: 0.107 +/- 0.298 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: 1.130 ppm Count: 201 Average Difference: -0.065 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 193 Average Difference: 0.169 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 121.036 -0.222 RESID 2 (Q): HA 4.247 4.247 4.315 -0.068 RESID 2 (Q): CA 55.830 55.830 56.197 -0.367 RESID 2 (Q): CB 29.136 29.136 29.976 -0.840 RESID 3 (K): N 122.403 122.403 121.786 0.617 RESID 3 (K): HA 4.184 4.184 4.043 0.141 RESID 3 (K): CA 56.803 56.803 57.466 -0.663 RESID 3 (K): CB 32.088 32.088 31.021 1.067 RESID 4 (T): N 122.564 122.564 118.269 4.295 RESID 4 (T): HA 5.060 5.060 4.910 0.150 RESID 4 (T): CA 62.390 62.390 61.550 0.840 RESID 4 (T): CB 70.750 70.750 71.335 -0.585 RESID 5 (A): N 127.062 127.062 128.529 -1.467 RESID 5 (A): HA 5.577 5.577 5.427 0.150 RESID 5 (A): CA 50.324 50.324 50.195 0.129 RESID 5 (A): CB 24.441 24.441 22.701 1.740 RESID 6 (F): N 121.363 121.363 119.784 1.579 RESID 6 (F): HA 5.576 5.576 5.574 0.002 RESID 6 (F): CA 51.706 51.706 55.078 -3.372 RESID 6 (F): CB 41.224 41.224 43.794 -2.570 RESID 7 (I): N 123.065 123.065 120.022 3.043 RESID 7 (I): HA 4.560 4.560 5.079 -0.519 RESID 7 (I): CA 59.953 59.953 60.692 -0.739 RESID 7 (I): CB 39.488 39.488 41.313 -1.825 RESID 8 (W): N 127.163 127.163 126.413 0.750 RESID 8 (W): HA 4.349 4.349 5.233 -0.884 RESID 8 (W): CA 58.419 58.419 56.429 1.990 RESID 8 (W): CB 30.679 30.679 32.812 -2.133 RESID 9 (D): N 119.770 119.770 117.833 1.937 RESID 9 (D): HA 5.008 5.008 5.701 -0.693 RESID 9 (D): CA 52.650 52.650 52.112 0.538 RESID 9 (D): CB 42.458 42.458 44.424 -1.966 RESID 10 (L): CB 44.069 44.069 44.112 -0.043 RESID 11 (D): HA 4.170 4.170 4.438 -0.268 RESID 11 (D): CA 57.210 57.210 58.202 -0.992 RESID 11 (D): CB 40.580 40.580 42.290 -1.710 RESID 12 (G): N 113.460 113.460 102.556 10.904 RESID 12 (G): CA 45.817 45.817 45.636 0.181 RESID 13 (T): N 114.900 114.900 115.295 -0.395 RESID 13 (T): HA 4.280 4.280 4.383 -0.103 RESID 13 (T): CA 64.702 64.702 64.755 -0.053 RESID 13 (T): CB 68.325 68.325 69.166 -0.841 RESID 14 (L): N 115.127 115.127 119.050 -3.923 RESID 14 (L): HA 4.319 4.319 4.444 -0.125 RESID 14 (L): CA 55.551 55.551 54.641 0.910 RESID 14 (L): CB 45.022 45.022 42.974 2.048 RESID 15 (L): N 114.497 114.497 116.954 -2.457 RESID 15 (L): HA 4.555 4.555 4.696 -0.141 RESID 15 (L): CA 52.747 52.747 53.241 -0.494 RESID 15 (L): CB 43.387 43.387 45.583 -2.196 RESID 16 (D): N 124.003 124.003 120.897 3.106 RESID 16 (D): HA 4.981 4.981 4.968 0.013 RESID 16 (D): CA 52.322 52.322 53.249 -0.927 RESID 16 (D): CB 39.475 39.475 40.447 -0.972 RESID 17 (S): N 114.347 114.347 115.847 -1.500 RESID 17 (S): HA 4.745 4.745 4.137 0.608 RESID 17 (S): CA 57.390 57.390 60.517 -3.127 RESID 17 (S): CB 63.756 63.756 62.700 1.056 RESID 18 (Y): N 122.052 122.052 122.354 -0.302 RESID 18 (Y): HA 4.213 4.213 4.111 0.102 RESID 18 (Y): CA 63.037 63.037 61.067 1.970 RESID 18 (Y): CB 36.913 36.913 37.368 -0.455 RESID 19 (E): N 118.110 118.110 118.713 -0.603 RESID 19 (E): HA 4.022 4.022 3.916 0.106 RESID 19 (E): CA 59.617 59.617 59.521 0.096 RESID 19 (E): CB 28.225 28.225 29.318 -1.093 RESID 20 (A): N 123.891 123.891 121.805 2.086 RESID 20 (A): HA 3.855 3.855 4.071 -0.216 RESID 20 (A): CA 55.197 55.197 54.892 0.305 RESID 20 (A): CB 18.324 18.324 18.450 -0.126 RESID 21 (I): N 119.273 119.273 119.394 -0.121 RESID 21 (I): HA 3.585 3.585 3.618 -0.033 RESID 21 (I): CA 64.297 64.297 65.225 -0.929 RESID 21 (I): CB 38.337 38.337 37.912 0.425 RESID 22 (L): N 121.307 121.307 119.426 1.881 RESID 22 (L): HA 3.875 3.875 3.944 -0.069 RESID 22 (L): CA 58.470 58.470 58.494 -0.024 RESID 22 (L): CB 39.871 39.871 41.188 -1.317 RESID 23 (S): N 116.237 116.237 114.974 1.263 RESID 23 (S): HA 4.085 4.085 4.137 -0.052 RESID 23 (S): CA 62.551 62.551 62.002 0.549 RESID 23 (S): CB 62.334 62.334 62.708 -0.374 RESID 24 (G): N 109.813 109.813 110.448 -0.635 RESID 24 (G): CA 46.744 46.744 46.768 -0.024 RESID 25 (I): N 125.721 125.721 122.587 3.134 RESID 25 (I): HA 3.208 3.208 3.619 -0.411 RESID 25 (I): CA 65.163 65.163 65.372 -0.209 RESID 25 (I): CB 36.781 36.781 37.571 -0.790 RESID 26 (E): N 122.409 122.409 119.869 2.540 RESID 26 (E): HA 2.424 2.424 2.633 -0.209 RESID 26 (E): CA 59.967 59.967 59.184 0.784 RESID 26 (E): CB 28.857 28.857 28.605 0.252 RESID 27 (E): N 118.448 118.448 118.915 -0.467 RESID 27 (E): HA 3.916 3.916 4.038 -0.122 RESID 27 (E): CA 59.390 59.390 59.262 0.128 RESID 27 (E): CB 29.837 29.837 29.675 0.162 RESID 28 (T): N 117.810 117.810 116.672 1.138 RESID 28 (T): HA 3.778 3.778 4.118 -0.340 RESID 28 (T): CA 67.418 67.418 66.719 0.699 RESID 28 (T): CB 68.057 68.057 69.045 -0.988 RESID 29 (F): N 121.353 121.353 119.831 1.522 RESID 29 (F): HA 4.223 4.223 4.381 -0.158 RESID 29 (F): CA 59.329 59.329 60.220 -0.891 RESID 29 (F): CB 34.988 34.988 38.099 -3.111 RESID 30 (A): N 121.612 121.612 121.549 0.063 RESID 30 (A): HA 4.190 4.190 4.134 0.056 RESID 30 (A): CA 55.066 55.066 55.024 0.042 RESID 30 (A): CB 17.523 17.523 18.144 -0.621 RESID 31 (Q): N 117.110 117.110 118.425 -1.315 RESID 31 (Q): HA 3.850 3.850 4.022 -0.172 RESID 31 (Q): CA 58.169 58.169 57.996 0.173 RESID 31 (Q): CB 27.732 27.732 28.764 -1.032 RESID 32 (F): N 114.473 114.473 115.957 -1.484 RESID 32 (F): HA 4.551 4.551 4.679 -0.128 RESID 32 (F): CA 57.540 57.540 57.281 0.259 RESID 32 (F): CB 40.387 40.387 39.468 0.919 RESID 33 (S): N 113.652 113.652 115.441 -1.789 RESID 33 (S): HA 3.925 3.925 4.108 -0.183 RESID 33 (S): CA 58.846 58.846 58.880 -0.034 RESID 33 (S): CB 61.052 61.052 61.947 -0.895 RESID 34 (I): N 122.257 122.257 121.618 0.639 RESID 34 (I): HA 3.970 3.970 4.482 -0.512 RESID 34 (I): CA 58.227 58.227 58.719 -0.492 RESID 34 (I): CB 39.020 39.020 38.703 0.317 RESID 35 (P): HA 4.158 4.158 4.498 -0.340 RESID 35 (P): CA 63.986 63.986 62.856 1.129 RESID 35 (P): CB 31.901 31.901 31.092 0.809 RESID 36 (Y): N 125.280 125.280 125.842 -0.562 RESID 36 (Y): HA 4.652 4.652 4.492 0.160 RESID 36 (Y): CA 57.238 57.238 58.216 -0.978 RESID 36 (Y): CB 41.453 41.453 39.667 1.786 RESID 37 (D): N 130.120 130.120 128.080 2.040 RESID 37 (D): HA 4.441 4.441 4.583 -0.142 RESID 37 (D): CA 51.992 51.992 52.747 -0.755 RESID 37 (D): CB 42.016 42.016 42.710 -0.694 RESID 38 (K): N 125.978 125.978 126.165 -0.187 RESID 38 (K): HA 3.144 3.144 3.641 -0.497 RESID 38 (K): CA 60.355 60.355 58.592 1.763 RESID 38 (K): CB 33.554 33.554 32.554 1.000 RESID 39 (E): N 114.411 114.411 117.948 -3.537 RESID 39 (E): HA 3.944 3.944 4.004 -0.060 RESID 39 (E): CA 58.622 58.622 59.621 -0.999 RESID 39 (E): CB 28.674 28.674 29.415 -0.741 RESID 40 (K): N 120.252 120.252 119.260 0.992 RESID 40 (K): HA 4.037 4.037 4.140 -0.103 RESID 40 (K): CA 58.647 58.647 58.922 -0.275 RESID 40 (K): CB 32.272 32.272 31.809 0.463 RESID 41 (V): N 122.149 122.149 120.693 1.456 RESID 41 (V): HA 3.477 3.477 3.735 -0.258 RESID 41 (V): CA 67.209 67.209 65.256 1.953 RESID 41 (V): CB 30.955 30.955 30.873 0.082 RESID 42 (R): N 120.182 120.182 120.522 -0.340 RESID 42 (R): HA 3.528 3.528 3.901 -0.373 RESID 42 (R): CA 60.002 60.002 60.164 -0.163 RESID 42 (R): CB 29.920 29.920 30.085 -0.165 RESID 43 (E): N 115.453 115.453 117.950 -2.497 RESID 43 (E): HA 3.850 3.850 4.106 -0.256 RESID 43 (E): CA 59.047 59.047 59.268 -0.221 RESID 43 (E): CB 29.688 29.688 29.353 0.335 RESID 44 (F): N 119.694 119.694 120.882 -1.188 RESID 44 (F): HA 4.131 4.131 4.377 -0.246 RESID 44 (F): CA 62.113 62.113 61.281 0.832 RESID 44 (F): CB 39.815 39.815 39.734 0.080 RESID 45 (I): N 113.389 113.389 115.332 -1.943 RESID 45 (I): HA 3.892 3.892 4.338 -0.446 RESID 45 (I): CA 64.764 64.764 63.808 0.956 RESID 45 (I): CB 37.783 37.783 37.466 0.317 RESID 46 (F): N 119.349 119.349 118.252 1.097 RESID 46 (F): HA 4.249 4.249 4.425 -0.176 RESID 46 (F): CA 59.203 59.203 58.842 0.361 RESID 46 (F): CB 38.529 38.529 39.760 -1.231 RESID 47 (K): N 119.458 119.458 117.511 1.947 RESID 47 (K): HA 3.793 3.793 3.993 -0.200 RESID 47 (K): CA 58.171 58.171 56.727 1.444 RESID 47 (K): CB 33.615 33.615 35.154 -1.539 RESID 48 (Y): N 119.211 119.211 117.377 1.834 RESID 48 (Y): HA 4.640 4.640 4.674 -0.034 RESID 48 (Y): CA 56.263 56.263 56.060 0.203 RESID 48 (Y): CB 36.947 36.947 40.367 -3.420 RESID 49 (S): N 110.613 110.613 115.522 -4.909 RESID 49 (S): HA 4.790 4.790 4.805 -0.015 RESID 49 (S): CA 57.955 57.955 57.222 0.733 RESID 49 (S): CB 65.271 65.271 64.685 0.586 RESID 50 (V): HA 3.689 3.689 3.750 -0.061 RESID 50 (V): CA 66.710 66.710 67.103 -0.394 RESID 50 (V): CB 31.236 31.236 31.586 -0.350 RESID 51 (Q): N 120.020 120.020 120.014 0.006 RESID 51 (Q): HA 3.907 3.907 4.017 -0.110 RESID 51 (Q): CA 59.509 59.509 59.389 0.120 RESID 51 (Q): CB 27.360 27.360 28.005 -0.645 RESID 52 (D): N 116.384 116.384 117.963 -1.579 RESID 52 (D): HA 4.307 4.307 4.473 -0.166 RESID 52 (D): CA 57.493 57.493 57.184 0.309 RESID 52 (D): CB 40.877 40.877 40.513 0.364 RESID 53 (L): N 121.833 121.833 121.240 0.593 RESID 53 (L): HA 3.636 3.636 3.148 0.488 RESID 53 (L): CA 57.677 57.677 58.202 -0.525 RESID 53 (L): CB 40.864 40.864 41.388 -0.524 RESID 54 (L): N 117.282 117.282 117.949 -0.667 RESID 54 (L): HA 3.877 3.877 4.009 -0.132 RESID 54 (L): CA 57.851 57.851 58.275 -0.424 RESID 54 (L): CB 40.004 40.004 41.103 -1.099 RESID 55 (V): N 118.307 118.307 119.874 -1.567 RESID 55 (V): HA 3.436 3.436 3.535 -0.099 RESID 55 (V): CA 66.618 66.618 66.050 0.568 RESID 55 (V): CB 31.999 31.999 30.629 1.370 RESID 56 (R): N 119.881 119.881 119.375 0.506 RESID 56 (R): HA 3.982 3.982 3.995 -0.013 RESID 56 (R): CA 58.609 58.609 58.825 -0.216 RESID 56 (R): CB 29.933 29.933 29.376 0.557 RESID 57 (V): N 115.815 115.815 118.855 -3.040 RESID 57 (V): HA 3.730 3.730 3.815 -0.085 RESID 57 (V): CA 64.976 64.976 65.317 -0.341 RESID 57 (V): CB 31.216 31.216 31.314 -0.099 RESID 58 (A): N 122.132 122.132 122.186 -0.054 RESID 58 (A): HA 3.640 3.640 3.854 -0.214 RESID 58 (A): CA 55.345 55.345 55.112 0.233 RESID 58 (A): CB 17.556 17.556 18.062 -0.506 RESID 59 (E): N 117.496 117.496 117.525 -0.029 RESID 59 (E): HA 4.004 4.004 4.036 -0.032 RESID 59 (E): CA 58.871 58.871 58.559 0.312 RESID 59 (E): CB 29.244 29.244 29.775 -0.531 RESID 60 (D): N 118.807 118.807 118.722 0.085 RESID 60 (D): HA 4.298 4.298 4.425 -0.127 RESID 60 (D): CA 56.881 56.881 56.209 0.672 RESID 60 (D): CB 41.121 41.121 41.430 -0.309 RESID 61 (R): N 114.261 114.261 116.310 -2.049 RESID 61 (R): HA 4.312 4.312 4.595 -0.283 RESID 61 (R): CA 54.130 54.130 54.532 -0.402 RESID 61 (R): CB 29.993 29.993 32.029 -2.036 RESID 62 (N): N 117.542 117.542 118.329 -0.787 RESID 62 (N): HA 4.329 4.329 4.792 -0.463 RESID 62 (N): CA 54.228 54.228 53.182 1.046 RESID 62 (N): CB 36.795 36.795 38.440 -1.645 RESID 63 (L): N 117.915 117.915 121.700 -3.785 RESID 63 (L): HA 4.536 4.536 4.646 -0.110 RESID 63 (L): CA 52.588 52.588 53.795 -1.207 RESID 63 (L): CB 45.196 45.196 44.259 0.937 RESID 64 (D): N 120.276 120.276 118.704 1.572 RESID 64 (D): HA 4.585 4.585 4.940 -0.355 RESID 64 (D): CA 52.711 52.711 53.086 -0.375 RESID 64 (D): CB 41.699 41.699 43.824 -2.125 RESID 65 (V): N 128.221 128.221 126.107 2.114 RESID 65 (V): HA 3.408 3.408 3.570 -0.162 RESID 65 (V): CA 65.238 65.238 65.826 -0.588 RESID 65 (V): CB 31.564 31.564 32.352 -0.788 RESID 66 (E): N 120.317 120.317 118.142 2.175 RESID 66 (E): HA 4.119 4.119 4.007 0.112 RESID 66 (E): CA 58.740 58.740 59.077 -0.337 RESID 66 (E): CB 28.611 28.611 29.108 -0.497 RESID 67 (V): N 120.128 120.128 120.448 -0.320 RESID 67 (V): HA 3.704 3.704 3.732 -0.028 RESID 67 (V): CA 65.671 65.671 65.994 -0.323 RESID 67 (V): CB 31.416 31.416 31.553 -0.137 RESID 68 (L): N 118.223 118.223 119.867 -1.644 RESID 68 (L): HA 3.720 3.720 3.767 -0.047 RESID 68 (L): CA 58.337 58.337 57.326 1.011 RESID 68 (L): CB 41.701 41.701 39.762 1.939 RESID 69 (N): N 115.822 115.822 117.711 -1.889 RESID 69 (N): HA 4.258 4.258 4.422 -0.164 RESID 69 (N): CA 55.971 55.971 56.152 -0.181 RESID 69 (N): CB 38.425 38.425 38.052 0.373 RESID 70 (Q): N 121.411 121.411 119.890 1.521 RESID 70 (Q): HA 4.012 4.012 4.061 -0.049 RESID 70 (Q): CA 58.849 58.849 58.993 -0.144 RESID 70 (Q): CB 28.149 28.149 28.939 -0.790 RESID 71 (V): N 120.434 120.434 118.348 2.086 RESID 71 (V): HA 3.613 3.613 3.779 -0.166 RESID 71 (V): CA 66.367 66.367 66.078 0.289 RESID 71 (V): CB 31.585 31.585 31.188 0.397 RESID 72 (R): N 122.174 122.174 120.179 1.995 RESID 72 (R): HA 3.834 3.834 4.086 -0.252 RESID 72 (R): CA 59.718 59.718 59.385 0.333 RESID 72 (R): CB 30.068 30.068 30.078 -0.010 RESID 73 (A): N 120.614 120.614 119.830 0.784 RESID 73 (A): HA 3.953 3.953 4.382 -0.429 RESID 73 (A): CA 54.381 54.381 54.211 0.170 RESID 73 (A): CB 18.135 18.135 19.017 -0.882 RESID 74 (Q): N 114.424 114.424 114.322 0.102 RESID 74 (Q): HA 4.275 4.275 4.351 -0.076 RESID 74 (Q): CA 54.842 54.842 54.831 0.010 RESID 74 (Q): CB 28.863 28.863 29.023 -0.160 RESID 75 (S): N 113.737 113.737 116.108 -2.371 RESID 75 (S): HA 4.222 4.222 4.558 -0.336 RESID 75 (S): CA 58.931 58.931 59.695 -0.764 RESID 75 (S): CB 63.641 63.641 64.176 -0.535 RESID 76 (L): N 132.236 132.236 124.221 8.015 RESID 76 (L): HA 4.049 4.049 4.296 -0.247 RESID 76 (L): CA 56.992 56.992 56.122 0.870 RESID 76 (L): CB 41.652 41.652 41.851 -0.199 RESID 77 (A): N 122.734 122.734 122.274 0.460 RESID 77 (A): HA 3.905 3.905 3.879 0.026 RESID 77 (A): CA 54.677 54.677 55.774 -1.097 RESID 77 (A): CB 18.300 18.300 18.204 0.096 RESID 78 (E): N 116.091 116.091 114.504 1.587 RESID 78 (E): HA 3.849 3.849 4.105 -0.256 RESID 78 (E): CA 58.714 58.714 58.151 0.563 RESID 78 (E): CB 29.120 29.120 28.850 0.270 RESID 79 (K): N 119.239 119.239 117.298 1.941 RESID 79 (K): HA 3.940 3.940 4.357 -0.417 RESID 79 (K): CA 58.657 58.657 56.887 1.770 RESID 79 (K): CB 32.541 32.541 33.178 -0.637 RESID 80 (N): N 114.534 114.534 116.839 -2.305 RESID 80 (N): HA 4.577 4.577 4.682 -0.105 RESID 80 (N): CA 52.937 52.937 54.032 -1.095 RESID 80 (N): CB 38.585 38.585 39.494 -0.909 RESID 81 (A): N 123.795 123.795 123.220 0.575 RESID 81 (A): HA 4.126 4.126 4.424 -0.298 RESID 81 (A): CA 52.384 52.384 51.973 0.411 RESID 81 (A): CB 19.065 19.065 19.847 -0.782 RESID 82 (Q): N 120.773 120.773 117.081 3.692 RESID 82 (Q): HA 4.246 4.246 4.507 -0.261 RESID 82 (Q): CA 55.792 55.792 54.738 1.054 RESID 82 (Q): CB 28.931 28.931 30.580 -1.649 RESID 83 (V): N 124.751 124.751 119.675 5.076 RESID 83 (V): HA 4.179 4.179 4.329 -0.150 RESID 83 (V): CA 61.998 61.998 61.719 0.279 RESID 83 (V): CB 33.163 33.163 32.827 0.336 RESID 84 (V): N 117.432 117.432 119.228 -1.796 RESID 84 (V): HA 4.637 4.637 4.494 0.143 RESID 84 (V): CA 58.712 58.712 59.828 -1.116 RESID 84 (V): CB 35.158 35.158 33.817 1.341 RESID 85 (L): N 119.969 119.969 121.260 -1.291 RESID 85 (L): HA 4.584 4.584 4.484 0.100 RESID 85 (L): CA 54.538 54.538 55.347 -0.809 RESID 85 (L): CB 42.554 42.554 43.397 -0.843 RESID 86 (M): N 120.935 120.935 122.500 -1.565 RESID 86 (M): HA 4.493 4.493 4.891 -0.398 RESID 86 (M): CA 53.201 53.201 50.450 2.751 RESID 86 (M): CB 31.619 31.619 31.895 -0.277 RESID 87 (P): HA 4.343 4.343 4.354 -0.011 RESID 87 (P): CA 64.058 64.058 64.288 -0.230 RESID 87 (P): CB 31.414 31.414 31.773 -0.359 RESID 88 (G): N 113.384 113.384 112.388 0.996 RESID 88 (G): CA 45.567 45.567 44.903 0.665 RESID 89 (A): N 123.112 123.112 124.496 -1.384 RESID 89 (A): HA 3.863 3.863 4.146 -0.283 RESID 89 (A): CA 55.435 55.435 54.107 1.328 RESID 89 (A): CB 20.206 20.206 18.356 1.850 RESID 90 (R): N 116.517 116.517 118.734 -2.217 RESID 90 (R): HA 3.524 3.524 3.857 -0.333 RESID 90 (R): CA 60.278 60.278 59.187 1.091 RESID 90 (R): CB 29.361 29.361 29.985 -0.624 RESID 91 (E): N 117.674 117.674 119.558 -1.884 RESID 91 (E): HA 3.904 3.904 4.003 -0.099 RESID 91 (E): CA 60.710 60.710 59.753 0.957 RESID 91 (E): CB 28.357 28.357 29.560 -1.203 RESID 92 (V): N 121.435 121.435 119.552 1.883 RESID 92 (V): HA 4.231 4.231 3.789 0.442 RESID 92 (V): CA 65.955 65.955 66.431 -0.477 RESID 92 (V): CB 31.110 31.110 31.967 -0.857 RESID 93 (L): N 122.574 122.574 120.634 1.940 RESID 93 (L): HA 3.958 3.958 3.658 0.300 RESID 93 (L): CA 58.084 58.084 57.850 0.234 RESID 93 (L): CB 40.955 40.955 39.481 1.474 RESID 94 (A): N 118.710 118.710 121.311 -2.601 RESID 94 (A): HA 3.922 3.922 4.207 -0.285 RESID 94 (A): CA 54.930 54.930 54.950 -0.020 RESID 94 (A): CB 18.285 18.285 18.393 -0.108 RESID 95 (W): N 121.304 121.304 121.225 0.079 RESID 95 (W): HA 4.073 4.073 4.153 -0.080 RESID 95 (W): CA 61.147 61.147 61.816 -0.669 RESID 95 (W): CB 27.769 27.769 29.426 -1.657 RESID 96 (A): N 125.853 125.853 120.896 4.957 RESID 96 (A): HA 2.621 2.621 3.160 -0.539 RESID 96 (A): CA 54.953 54.953 54.827 0.126 RESID 96 (A): CB 17.740 17.740 17.754 -0.014 RESID 97 (D): N 118.094 118.094 119.519 -1.425 RESID 97 (D): HA 4.162 4.162 4.283 -0.121 RESID 97 (D): CA 57.550 57.550 57.027 0.523 RESID 97 (D): CB 43.189 43.189 40.916 2.273 RESID 98 (E): N 120.130 120.130 119.111 1.019 RESID 98 (E): HA 3.828 3.828 3.984 -0.156 RESID 98 (E): CA 58.620 58.620 58.564 0.056 RESID 98 (E): CB 29.005 29.005 29.641 -0.636 RESID 99 (S): N 112.957 112.957 112.101 0.856 RESID 99 (S): HA 4.021 4.021 4.009 0.012 RESID 99 (S): CA 58.908 58.908 59.724 -0.816 RESID 99 (S): CB 62.867 62.867 62.978 -0.112 RESID 100 (G): N 108.185 108.185 107.397 0.788 RESID 100 (G): CA 45.374 45.374 45.104 0.270 RESID 101 (I): N 123.259 123.259 121.462 1.797 RESID 101 (I): HA 3.415 3.415 3.958 -0.543 RESID 101 (I): CA 61.293 61.293 61.510 -0.217 RESID 101 (I): CB 37.746 37.746 36.731 1.015 RESID 102 (Q): N 128.828 128.828 126.258 2.570 RESID 102 (Q): HA 3.988 3.988 4.033 -0.045 RESID 102 (Q): CA 56.172 56.172 55.989 0.183 RESID 102 (Q): CB 30.265 30.265 28.823 1.442 RESID 103 (Q): N 121.585 121.585 121.739 -0.154 RESID 103 (Q): HA 5.871 5.871 5.242 0.629 RESID 103 (Q): CA 55.881 55.881 54.502 1.379 RESID 103 (Q): CB 33.253 33.253 32.205 1.048 RESID 104 (F): N 120.327 120.327 119.368 0.959 RESID 104 (F): HA 5.377 5.377 5.906 -0.529 RESID 104 (F): CA 55.957 55.957 56.238 -0.281 RESID 104 (F): CB 44.324 44.324 44.065 0.259 RESID 105 (I): N 120.427 120.427 117.546 2.881 RESID 105 (I): HA 5.277 5.277 5.191 0.086 RESID 105 (I): CA 59.076 59.076 60.053 -0.977 RESID 105 (I): CB 43.036 43.036 42.843 0.193 RESID 106 (Y): N 123.027 123.027 125.423 -2.396 RESID 106 (Y): HA 5.706 5.706 5.042 0.664 RESID 106 (Y): CA 56.801 56.801 56.161 0.640 RESID 106 (Y): CB 38.800 38.800 42.548 -3.748 RESID 107 (T): N 124.164 124.164 119.060 5.104 RESID 107 (T): HA 4.737 4.737 4.420 0.317 RESID 107 (T): CA 57.450 57.450 60.644 -3.194 RESID 107 (T): CB 70.580 70.580 70.125 0.455 RESID 108 (H): CB 29.242 29.242 30.492 -1.250 RESID 109 (K): N 125.156 125.156 120.575 4.581 RESID 109 (K): HA 4.124 4.124 4.006 0.118 RESID 109 (K): CA 57.887 57.887 56.997 0.890 RESID 109 (K): CB 33.884 33.884 33.280 0.604 RESID 110 (G): N 107.585 107.585 111.344 -3.759 RESID 110 (G): CA 44.252 44.252 44.475 -0.223 RESID 111 (N): N 116.521 116.521 118.120 -1.599 RESID 111 (N): HA 4.577 4.577 4.520 0.057 RESID 111 (N): CA 55.173 55.173 55.956 -0.783 RESID 111 (N): CB 37.272 37.272 38.657 -1.385 RESID 112 (N): N 119.869 119.869 117.779 2.090 RESID 112 (N): HA 4.578 4.578 4.484 0.094 RESID 112 (N): CA 55.348 55.348 55.388 -0.040 RESID 112 (N): CB 35.821 35.821 38.440 -2.619 RESID 113 (A): N 120.951 120.951 123.136 -2.185 RESID 113 (A): HA 3.547 3.547 3.871 -0.324 RESID 113 (A): CA 55.663 55.663 55.032 0.631 RESID 113 (A): CB 18.456 18.456 17.912 0.544 RESID 114 (F): N 112.128 112.128 116.346 -4.218 RESID 114 (F): HA 3.822 3.822 4.212 -0.390 RESID 114 (F): CA 62.380 62.380 61.600 0.780 RESID 114 (F): CB 38.583 38.583 38.350 0.233 RESID 115 (T): N 114.082 114.082 117.394 -3.312 RESID 115 (T): HA 3.789 3.789 3.958 -0.169 RESID 115 (T): CA 65.689 65.689 66.931 -1.242 RESID 115 (T): CB 68.577 68.577 68.706 -0.129 RESID 116 (I): N 121.065 121.065 122.323 -1.258 RESID 116 (I): HA 3.758 3.758 3.640 0.118 RESID 116 (I): CA 64.654 64.654 65.758 -1.104 RESID 116 (I): CB 38.977 38.977 37.482 1.495 RESID 117 (L): N 116.126 116.126 120.724 -4.598 RESID 117 (L): HA 3.735 3.735 3.957 -0.222 RESID 117 (L): CA 57.642 57.642 58.701 -1.059 RESID 117 (L): CB 41.196 41.196 41.386 -0.190 RESID 118 (K): N 119.753 119.753 118.106 1.647 RESID 118 (K): HA 4.260 4.260 4.154 0.106 RESID 118 (K): CA 59.008 59.008 59.461 -0.453 RESID 118 (K): CB 32.072 32.072 32.123 -0.051 RESID 119 (D): N 123.294 123.294 119.786 3.508 RESID 119 (D): HA 4.318 4.318 4.489 -0.171 RESID 119 (D): CA 57.456 57.456 56.755 0.701 RESID 119 (D): CB 39.937 39.937 41.436 -1.499 RESID 120 (L): N 116.265 116.265 117.941 -1.676 RESID 120 (L): HA 4.339 4.339 4.250 0.089 RESID 120 (L): CA 54.787 54.787 55.998 -1.211 RESID 120 (L): CB 42.807 42.807 42.935 -0.128 RESID 121 (G): N 107.679 107.679 105.289 2.390 RESID 121 (G): CA 46.536 46.536 45.800 0.736 RESID 122 (V): N 106.458 106.458 113.889 -7.431 RESID 122 (V): HA 4.736 4.736 4.521 0.215 RESID 122 (V): CA 59.678 59.678 61.842 -2.164 RESID 122 (V): CB 33.131 33.131 32.090 1.041 RESID 123 (E): N 123.570 123.570 123.321 0.249 RESID 123 (E): HA 3.903 3.903 4.255 -0.352 RESID 123 (E): CA 59.787 59.787 59.453 0.334 RESID 123 (E): CB 28.359 28.359 28.131 0.228 RESID 124 (S): N 111.925 111.925 115.131 -3.206 RESID 124 (S): HA 4.054 4.054 4.174 -0.120 RESID 124 (S): CA 59.945 59.945 60.014 -0.069 RESID 124 (S): CB 62.342 62.342 62.345 -0.003 RESID 125 (Y): N 116.799 116.799 118.378 -1.579 RESID 125 (Y): HA 3.901 3.901 4.074 -0.173 RESID 125 (Y): CA 59.927 59.927 59.641 0.286 RESID 125 (Y): CB 37.344 37.344 38.191 -0.847 RESID 126 (F): N 114.900 114.900 118.374 -3.474 RESID 126 (F): HA 4.437 4.437 4.934 -0.497 RESID 126 (F): CA 56.868 56.868 56.418 0.450 RESID 126 (F): CB 40.104 40.104 37.904 2.200 RESID 127 (T): N 123.007 123.007 118.938 4.069 RESID 127 (T): HA 3.890 3.890 3.964 -0.074 RESID 127 (T): CA 66.202 66.202 65.560 0.642 RESID 127 (T): CB 69.043 69.043 68.948 0.095 RESID 128 (E): N 116.250 116.250 118.221 -1.971 RESID 128 (E): HA 4.632 4.632 4.812 -0.180 RESID 128 (E): CA 57.061 57.061 56.002 1.059 RESID 128 (E): CB 32.666 32.666 33.383 -0.717 RESID 129 (I): N 127.170 127.170 121.996 5.174 RESID 129 (I): HA 4.182 4.182 4.886 -0.704 RESID 129 (I): CA 61.410 61.410 60.856 0.554 RESID 129 (I): CB 39.038 39.038 40.591 -1.553 RESID 130 (L): N 128.197 128.197 128.383 -0.186 RESID 130 (L): HA 5.085 5.085 4.642 0.443 RESID 130 (L): CA 53.385 53.385 54.250 -0.865 RESID 130 (L): CB 44.029 44.029 42.263 1.766 RESID 131 (T): N 113.134 113.134 108.749 4.385 RESID 131 (T): HA 5.450 5.450 4.724 0.726 RESID 131 (T): CA 59.538 59.538 60.438 -0.901 RESID 131 (T): CB 71.719 71.719 71.220 0.499 RESID 132 (S): N 117.025 117.025 116.335 0.690 RESID 132 (S): HA 4.563 4.563 4.118 0.445 RESID 132 (S): CA 60.584 60.584 62.076 -1.492 RESID 132 (S): CB 62.613 62.613 63.081 -0.468 RESID 133 (Q): N 119.901 119.901 118.553 1.348 RESID 133 (Q): HA 4.420 4.420 4.202 0.218 RESID 133 (Q): CA 55.509 55.509 57.198 -1.689 RESID 133 (Q): CB 29.113 29.113 28.935 0.178 RESID 134 (S): N 115.961 115.961 115.050 0.911 RESID 134 (S): HA 4.290 4.290 4.173 0.117 RESID 134 (S): CA 60.999 60.999 57.490 3.509 RESID 134 (S): CB 63.306 63.306 63.784 -0.478 RESID 135 (G): N 106.469 106.469 109.751 -3.282 RESID 135 (G): CA 45.304 45.304 43.932 1.372 RESID 136 (F): N 119.126 119.126 121.698 -2.572 RESID 136 (F): HA 4.720 4.720 4.077 0.643 RESID 136 (F): CA 56.865 56.865 58.906 -2.041 RESID 136 (F): CB 40.494 40.494 38.973 1.521 RESID 137 (V): N 123.508 123.508 121.796 1.712 RESID 137 (V): HA 3.781 3.781 3.718 0.063 RESID 137 (V): CA 63.511 63.511 64.156 -0.645 RESID 137 (V): CB 31.403 31.403 31.321 0.082 RESID 138 (R): N 125.266 125.266 120.732 4.534 RESID 138 (R): HA 4.088 4.088 4.469 -0.381 RESID 138 (R): CA 56.883 56.883 55.156 1.727 RESID 138 (R): CB 31.299 31.299 30.282 1.017 RESID 140 (P): HA 4.171 4.171 4.924 -0.753 RESID 140 (P): CA 63.902 63.902 62.814 1.088 RESID 140 (P): CB 32.508 32.508 33.111 -0.603 RESID 141 (S): N 122.628 122.628 110.522 12.106 RESID 141 (S): HA 4.647 4.647 4.715 -0.068 RESID 141 (S): CA 57.046 57.046 56.892 0.154 RESID 141 (S): CB 63.590 63.590 62.901 0.688 RESID 142 (P): HA 4.530 4.530 4.406 0.124 RESID 142 (P): CA 63.582 63.582 64.269 -0.687 RESID 142 (P): CB 33.353 33.353 32.183 1.170 RESID 143 (E): N 122.858 122.858 119.538 3.320 RESID 143 (E): HA 3.756 3.756 3.860 -0.104 RESID 143 (E): CA 61.767 61.767 59.331 2.436 RESID 143 (E): CB 30.363 30.363 28.514 1.849 RESID 144 (A): N 119.464 119.464 119.672 -0.208 RESID 144 (A): HA 2.565 2.565 3.524 -0.959 RESID 144 (A): CA 54.814 54.814 53.773 1.041 RESID 144 (A): CB 18.091 18.091 17.940 0.151 RESID 145 (A): N 115.442 115.442 121.097 -5.655 RESID 145 (A): HA 3.714 3.714 4.088 -0.374 RESID 145 (A): CA 55.010 55.010 54.727 0.283 RESID 145 (A): CB 17.786 17.786 18.241 -0.455 RESID 146 (T): N 114.397 114.397 117.320 -2.923 RESID 146 (T): HA 3.557 3.557 3.862 -0.305 RESID 146 (T): CA 66.495 66.495 67.486 -0.991 RESID 146 (T): CB 68.300 68.300 68.431 -0.131 RESID 147 (Y): N 119.928 119.928 121.502 -1.574 RESID 147 (Y): HA 4.234 4.234 4.001 0.233 RESID 147 (Y): CA 60.170 60.170 61.802 -1.632 RESID 147 (Y): CB 37.540 37.540 38.082 -0.542 RESID 148 (L): N 120.501 120.501 117.390 3.111 RESID 148 (L): HA 3.527 3.527 3.747 -0.220 RESID 148 (L): CA 57.700 57.700 56.489 1.211 RESID 148 (L): CB 42.129 42.129 41.310 0.819 RESID 149 (L): N 117.961 117.961 120.426 -2.465 RESID 149 (L): HA 3.523 3.523 3.900 -0.377 RESID 149 (L): CA 58.605 58.605 57.322 1.283 RESID 149 (L): CB 41.636 41.636 40.746 0.890 RESID 150 (D): N 115.806 115.806 118.811 -3.005 RESID 150 (D): HA 4.273 4.273 4.357 -0.084 RESID 150 (D): CA 56.308 56.308 57.322 -1.014 RESID 150 (D): CB 41.280 41.280 40.767 0.513 RESID 151 (K): N 120.627 120.627 119.649 0.978 RESID 151 (K): HA 3.548 3.548 3.947 -0.399 RESID 151 (K): CA 59.473 59.473 58.885 0.588 RESID 151 (K): CB 32.847 32.847 32.650 0.197 RESID 152 (Y): N 111.882 111.882 117.004 -5.122 RESID 152 (Y): HA 4.338 4.338 4.594 -0.256 RESID 152 (Y): CA 58.205 58.205 57.518 0.687 RESID 152 (Y): CB 37.017 37.017 39.719 -2.702 RESID 153 (Q): N 117.831 117.831 116.900 0.931 RESID 153 (Q): HA 3.935 3.935 3.975 -0.040 RESID 153 (Q): CA 56.255 56.255 56.907 -0.652 RESID 153 (Q): CB 25.780 25.780 26.041 -0.261 RESID 154 (L): N 117.373 117.373 118.405 -1.032 RESID 154 (L): HA 4.148 4.148 4.565 -0.417 RESID 154 (L): CA 53.615 53.615 53.446 0.169 RESID 154 (L): CB 41.724 41.724 43.660 -1.936 RESID 155 (N): N 118.564 118.564 118.147 0.417 RESID 155 (N): HA 4.881 4.881 4.927 -0.046 RESID 155 (N): CA 51.682 51.682 52.652 -0.970 RESID 155 (N): CB 40.198 40.198 40.319 -0.121 RESID 156 (S): N 127.297 127.297 119.312 7.985 RESID 156 (S): HA 3.732 3.732 4.134 -0.402 RESID 156 (S): CA 62.952 62.952 62.094 0.858 RESID 156 (S): CB 62.077 62.077 62.946 -0.869 RESID 157 (D): N 117.391 117.391 118.493 -1.102 RESID 157 (D): HA 4.421 4.421 4.542 -0.121 RESID 157 (D): CA 55.867 55.867 54.899 0.968 RESID 157 (D): CB 40.399 40.399 40.486 -0.087 RESID 158 (N): N 114.852 114.852 116.059 -1.207 RESID 158 (N): HA 5.069 5.069 4.923 0.146 RESID 158 (N): CA 51.617 51.617 52.767 -1.149 RESID 158 (N): CB 40.756 40.756 40.625 0.131 RESID 159 (T): N 117.228 117.228 116.726 0.502 RESID 159 (T): HA 5.324 5.324 5.361 -0.037 RESID 159 (T): CA 62.577 62.577 61.779 0.798 RESID 159 (T): CB 69.772 69.772 70.714 -0.942 RESID 160 (Y): N 124.030 124.030 126.884 -2.854 RESID 160 (Y): HA 4.612 4.612 4.746 -0.134 RESID 160 (Y): CA 55.231 55.231 56.848 -1.617 RESID 160 (Y): CB 40.746 40.746 40.831 -0.085 RESID 161 (Y): N 124.249 124.249 125.976 -1.727 RESID 161 (Y): HA 5.806 5.806 4.926 0.880 RESID 161 (Y): CA 56.462 56.462 55.222 1.240 RESID 161 (Y): CB 40.141 40.141 38.610 1.531 RESID 162 (I): N 131.645 131.645 130.235 1.410 RESID 162 (I): HA 4.972 4.972 4.068 0.904 RESID 162 (I): CA 60.034 60.034 61.235 -1.201 RESID 162 (I): CB 37.221 37.221 36.128 1.093 RESID 163 (G): N 109.681 109.681 112.655 -2.974 RESID 163 (G): CA 45.523 45.523 43.349 2.174 RESID 164 (D): N 113.822 113.822 116.362 -2.540 RESID 164 (D): HA 5.064 5.064 5.116 -0.052 RESID 164 (D): CA 53.345 53.345 53.269 0.076 RESID 164 (D): CB 41.876 41.876 42.431 -0.555 RESID 165 (R): N 119.576 119.576 119.880 -0.304 RESID 165 (R): HA 5.091 5.091 4.573 0.518 RESID 165 (R): CA 54.305 54.305 54.447 -0.142 RESID 165 (R): CB 34.387 34.387 33.030 1.357 RESID 166 (T): N 120.316 120.316 116.577 3.739 RESID 166 (T): HA 3.715 3.715 4.003 -0.288 RESID 166 (T): CA 66.995 66.995 66.128 0.867 RESID 166 (T): CB 67.943 67.943 68.894 -0.952 RESID 167 (L): N 120.408 120.408 118.779 1.629 RESID 167 (L): HA 4.106 4.106 3.901 0.205 RESID 167 (L): CA 57.541 57.541 56.698 0.843 RESID 167 (L): CB 42.120 42.120 41.617 0.503 RESID 168 (D): N 118.800 118.800 118.840 -0.040 RESID 168 (D): HA 4.431 4.431 4.000 0.431 RESID 168 (D): CA 57.240 57.240 56.999 0.241 RESID 168 (D): CB 40.862 40.862 40.465 0.397 RESID 169 (V): N 119.820 119.820 117.907 1.913 RESID 169 (V): HA 3.620 3.620 3.806 -0.186 RESID 169 (V): CA 65.980 65.980 65.153 0.827 RESID 169 (V): CB 31.171 31.171 31.423 -0.252 RESID 170 (E): N 118.557 118.557 120.975 -2.418 RESID 170 (E): HA 3.749 3.749 3.908 -0.159 RESID 170 (E): CA 59.353 59.353 59.177 0.176 RESID 170 (E): CB 29.208 29.208 28.789 0.419 RESID 171 (F): N 119.706 119.706 118.351 1.355 RESID 171 (F): HA 4.400 4.400 4.257 0.143 RESID 171 (F): CA 59.306 59.306 59.811 -0.505 RESID 171 (F): CB 39.393 39.393 37.249 2.143 RESID 172 (A): N 123.752 123.752 122.041 1.711 RESID 172 (A): HA 3.343 3.343 3.879 -0.536 RESID 172 (A): CA 54.638 54.638 55.191 -0.553 RESID 172 (A): CB 18.505 18.505 18.110 0.395 RESID 173 (Q): N 118.543 118.543 117.957 0.586 RESID 173 (Q): HA 3.263 3.263 3.683 -0.420 RESID 173 (Q): CA 58.850 58.850 58.560 0.290 RESID 173 (Q): CB 27.690 27.690 28.492 -0.802 RESID 174 (N): N 118.639 118.639 116.074 2.565 RESID 174 (N): HA 4.259 4.259 4.556 -0.297 RESID 174 (N): CA 54.632 54.632 55.555 -0.923 RESID 174 (N): CB 37.060 37.060 38.653 -1.593 RESID 175 (S): N 113.373 113.373 114.768 -1.395 RESID 175 (S): HA 4.065 4.065 4.440 -0.375 RESID 175 (S): CA 58.692 58.692 59.452 -0.760 RESID 175 (S): CB 63.575 63.575 64.393 -0.818 RESID 176 (G): N 109.599 109.599 111.187 -1.588 RESID 176 (G): CA 45.692 45.692 45.577 0.115 RESID 177 (I): N 110.604 110.604 112.839 -2.235 RESID 177 (I): HA 5.041 5.041 5.052 -0.011 RESID 177 (I): CA 58.893 58.893 58.552 0.341 RESID 177 (I): CB 38.635 38.635 40.905 -2.270 RESID 178 (Q): N 117.813 117.813 117.975 -0.162 RESID 178 (Q): HA 4.319 4.319 4.777 -0.458 RESID 178 (Q): CA 54.267 54.267 54.635 -0.368 RESID 178 (Q): CB 31.266 31.266 30.255 1.011 RESID 179 (S): N 113.682 113.682 113.390 0.292 RESID 179 (S): HA 5.601 5.601 5.237 0.364 RESID 179 (S): CA 55.517 55.517 58.251 -2.734 RESID 179 (S): CB 64.547 64.547 67.451 -2.904 RESID 180 (I): N 130.824 130.824 121.332 9.492 RESID 180 (I): HA 4.904 4.904 4.616 0.288 RESID 180 (I): CA 60.730 60.730 60.666 0.064 RESID 180 (I): CB 39.280 39.280 38.109 1.171 RESID 181 (N): N 125.980 125.980 121.294 4.686 RESID 181 (N): HA 5.671 5.671 5.023 0.648 RESID 181 (N): CA 51.075 51.075 50.293 0.782 RESID 181 (N): CB 43.432 43.432 39.420 4.012 RESID 182 (F): N 123.613 123.613 116.024 7.589 RESID 182 (F): HA 5.109 5.109 4.572 0.537 RESID 182 (F): CA 59.022 59.022 61.340 -2.317 RESID 182 (F): CB 40.331 40.331 39.218 1.113 RESID 183 (L): N 122.398 122.398 113.022 9.376 RESID 183 (L): HA 4.400 4.400 4.806 -0.406 RESID 183 (L): CA 53.821 53.821 52.031 1.790 RESID 183 (L): CB 42.719 42.719 43.687 -0.968 RESID 184 (E): N 116.574 116.574 119.275 -2.701 RESID 184 (E): HA 3.940 3.940 4.385 -0.445 RESID 184 (E): CA 55.430 55.430 57.056 -1.627 RESID 184 (E): CB 30.780 30.780 30.712 0.068 RESID 185 (S): N 114.820 114.820 114.226 0.594 RESID 185 (S): HA 4.601 4.601 4.726 -0.125 RESID 185 (S): CA 56.629 56.629 57.212 -0.583 RESID 185 (S): CB 64.665 64.665 64.893 -0.228 RESID 186 (T): N 115.455 115.455 115.539 -0.084 RESID 186 (T): HA 4.152 4.152 4.508 -0.356 RESID 186 (T): CA 62.539 62.539 62.698 -0.159 RESID 186 (T): CB 68.705 68.705 67.518 1.187 RESID 187 (Y): N 123.322 123.322 122.497 0.825 RESID 187 (Y): HA 4.615 4.615 4.787 -0.172 RESID 187 (Y): CA 56.240 56.240 56.723 -0.483 RESID 187 (Y): CB 37.176 37.176 41.325 -4.149 RESID 188 (E): N 133.693 133.693 119.184 14.509 RESID 188 (E): HA 3.800 3.800 4.216 -0.416 RESID 188 (E): CA 58.389 58.389 56.029 2.361 RESID 188 (E): CB 28.479 28.479 29.924 -1.445 RESID 189 (G): CA 45.383 45.383 43.980 1.403 RESID 190 (N): N 117.760 117.760 119.218 -1.458 RESID 190 (N): HA 5.371 5.371 4.868 0.503 RESID 190 (N): CA 52.942 52.942 51.171 1.771 RESID 190 (N): CB 42.010 42.010 37.396 4.614 RESID 191 (H): N 125.920 125.920 123.518 2.402 RESID 191 (H): HA 4.436 4.436 4.445 -0.009 RESID 191 (H): CA 54.051 54.051 56.162 -2.111 RESID 191 (H): CB 28.771 28.771 29.674 -0.903 RESID 192 (R): N 125.626 125.626 125.412 0.214 RESID 192 (R): HA 5.029 5.029 4.812 0.217 RESID 192 (R): CA 55.781 55.781 56.962 -1.181 RESID 192 (R): CB 30.357 30.357 31.006 -0.649 RESID 193 (I): N 120.996 120.996 117.772 3.224 RESID 193 (I): HA 4.508 4.508 4.985 -0.477 RESID 193 (I): CA 59.286 59.286 58.552 0.734 RESID 193 (I): CB 41.468 41.468 42.268 -0.800 RESID 194 (Q): N 116.823 116.823 120.849 -4.026 RESID 194 (Q): HA 4.619 4.619 4.752 -0.133 RESID 194 (Q): CA 55.862 55.862 55.573 0.289 RESID 194 (Q): CB 30.379 30.379 30.065 0.314 RESID 195 (A): N 121.893 121.893 121.429 0.464 RESID 195 (A): HA 4.649 4.649 4.671 -0.022 RESID 195 (A): CA 50.744 50.744 51.367 -0.623 RESID 195 (A): CB 21.711 21.711 20.865 0.846 RESID 196 (L): N 122.418 122.418 121.880 0.538 RESID 196 (L): HA 3.931 3.931 4.231 -0.300 RESID 196 (L): CA 58.151 58.151 57.409 0.742 RESID 196 (L): CB 40.945 40.945 41.011 -0.066 RESID 197 (A): N 117.953 117.953 120.577 -2.624 RESID 197 (A): HA 3.933 3.933 3.863 0.070 RESID 197 (A): CA 53.997 53.997 54.792 -0.795 RESID 197 (A): CB 18.263 18.263 17.931 0.332 RESID 198 (D): N 115.994 115.994 118.618 -2.624 RESID 198 (D): HA 4.177 4.177 4.330 -0.153 RESID 198 (D): CA 55.874 55.874 57.028 -1.154 RESID 198 (D): CB 41.095 41.095 40.405 0.690 RESID 199 (I): N 120.350 120.350 119.004 1.346 RESID 199 (I): HA 3.184 3.184 3.547 -0.363 RESID 199 (I): CA 66.489 66.489 65.519 0.969 RESID 199 (I): CB 37.038 37.038 37.616 -0.578 RESID 200 (S): N 111.475 111.475 114.894 -3.419 RESID 200 (S): HA 2.845 2.845 3.197 -0.352 RESID 200 (S): CA 60.718 60.718 60.781 -0.063 RESID 200 (S): CB 60.653 60.653 61.712 -1.059 RESID 201 (R): N 119.614 119.614 119.925 -0.311 RESID 201 (R): HA 3.981 3.981 4.158 -0.177 RESID 201 (R): CA 57.621 57.621 58.144 -0.523 RESID 201 (R): CB 29.644 29.644 30.056 -0.412 RESID 202 (I): N 119.347 119.347 121.174 -1.827 RESID 202 (I): HA 3.388 3.388 3.565 -0.177 RESID 202 (I): CA 64.107 64.107 64.624 -0.516 RESID 202 (I): CB 37.519 37.519 37.761 -0.242 RESID 203 (F): N 115.479 115.479 112.951 2.528 RESID 203 (F): HA 4.260 4.260 4.336 -0.076 RESID 203 (F): CA 58.686 58.686 58.576 0.110 RESID 203 (F): CB 40.070 40.070 37.840 2.230 RESID 204 (E): N 120.316 120.316 117.421 2.895 RESID 204 (E): HA 4.385 4.385 4.642 -0.257 RESID 204 (E): CA 56.706 56.706 55.289 1.417 RESID 204 (E): CB 30.363 30.363 30.626 -0.263 RESID 205 (T): N 114.855 114.855 113.368 1.487 RESID 205 (T): HA 4.308 4.308 3.905 0.403 RESID 205 (T): CA 61.673 61.673 63.657 -1.984 RESID 205 (T): CB 69.606 69.606 67.041 2.565 N HA C CA CB H RESID 3 (K): 0.617 0.141 ----- -0.663 1.067 ----- RESID 4 (T): 4.295 0.150 ----- 0.840 -0.585 ----- RESID 5 (A): -1.467 0.150 ----- 0.129 1.740 ----- RESID 6 (F): 1.579 0.002 ----- -3.372 -2.570 ----- RESID 7 (I): 3.043 -0.519 ----- -0.739 -1.825 ----- RESID 8 (W): 0.750 -0.884 ----- 1.990 -2.133 ----- RESID 9 (D): 1.937 -0.693 ----- 0.538 -1.966 ----- RESID 10 (L): ----- ----- ----- ----- -0.043 ----- RESID 11 (D): ----- -0.268 ----- -0.992 -1.710 ----- RESID 12 (G): 10.904 ----- ----- 0.181 ----- ----- RESID 13 (T): -0.395 -0.103 ----- -0.053 -0.841 ----- RESID 14 (L): -3.923 -0.125 ----- 0.910 2.048 ----- RESID 15 (L): -2.457 -0.141 ----- -0.494 -2.196 ----- RESID 16 (D): 3.106 0.013 ----- -0.927 -0.972 ----- RESID 17 (S): -1.500 0.608 ----- -3.127 1.056 ----- RESID 18 (Y): -0.302 0.102 ----- 1.970 -0.455 ----- RESID 19 (E): -0.603 0.106 ----- 0.096 -1.093 ----- RESID 20 (A): 2.086 -0.216 ----- 0.305 -0.126 ----- RESID 21 (I): -0.121 -0.033 ----- -0.929 0.425 ----- RESID 22 (L): 1.881 -0.069 ----- -0.024 -1.317 ----- RESID 23 (S): 1.263 -0.052 ----- 0.549 -0.374 ----- RESID 24 (G): -0.635 ----- ----- -0.024 ----- ----- RESID 25 (I): 3.134 -0.411 ----- -0.209 -0.790 ----- RESID 26 (E): 2.540 -0.209 ----- 0.784 0.252 ----- RESID 27 (E): -0.467 -0.122 ----- 0.128 0.162 ----- RESID 28 (T): 1.138 -0.340 ----- 0.699 -0.988 ----- RESID 29 (F): 1.522 -0.158 ----- -0.891 -3.111 ----- RESID 30 (A): 0.063 0.056 ----- 0.042 -0.621 ----- RESID 31 (Q): -1.315 -0.172 ----- 0.173 -1.032 ----- RESID 32 (F): -1.484 -0.128 ----- 0.259 0.919 ----- RESID 33 (S): -1.789 -0.183 ----- -0.034 -0.895 ----- RESID 34 (I): 0.639 -0.512 ----- -0.492 0.317 ----- RESID 35 (P): ----- -0.340 ----- 1.129 0.809 ----- RESID 36 (Y): -0.562 0.160 ----- -0.978 1.786 ----- RESID 37 (D): 2.040 -0.142 ----- -0.755 -0.694 ----- RESID 38 (K): -0.187 -0.497 ----- 1.763 1.000 ----- RESID 39 (E): -3.537 -0.060 ----- -0.999 -0.741 ----- RESID 40 (K): 0.992 -0.103 ----- -0.275 0.463 ----- RESID 41 (V): 1.456 -0.258 ----- 1.953 0.082 ----- RESID 42 (R): -0.340 -0.373 ----- -0.163 -0.165 ----- RESID 43 (E): -2.497 -0.256 ----- -0.221 0.335 ----- RESID 44 (F): -1.188 -0.246 ----- 0.832 0.080 ----- RESID 45 (I): -1.943 -0.446 ----- 0.956 0.317 ----- RESID 46 (F): 1.097 -0.176 ----- 0.361 -1.231 ----- RESID 47 (K): 1.947 -0.200 ----- 1.444 -1.539 ----- RESID 48 (Y): 1.834 -0.034 ----- 0.203 -3.420 ----- RESID 49 (S): -4.909 -0.015 ----- 0.733 0.586 ----- RESID 50 (V): ----- -0.061 ----- -0.394 -0.350 ----- RESID 51 (Q): 0.006 -0.110 ----- 0.120 -0.645 ----- RESID 52 (D): -1.579 -0.166 ----- 0.309 0.364 ----- RESID 53 (L): 0.593 0.488 ----- -0.525 -0.524 ----- RESID 54 (L): -0.667 -0.132 ----- -0.424 -1.099 ----- RESID 55 (V): -1.567 -0.099 ----- 0.568 1.370 ----- RESID 56 (R): 0.506 -0.013 ----- -0.216 0.557 ----- RESID 57 (V): -3.040 -0.085 ----- -0.341 -0.099 ----- RESID 58 (A): -0.054 -0.214 ----- 0.233 -0.506 ----- RESID 59 (E): -0.029 -0.032 ----- 0.312 -0.531 ----- RESID 60 (D): 0.085 -0.127 ----- 0.672 -0.309 ----- RESID 61 (R): -2.049 -0.283 ----- -0.402 -2.036 ----- RESID 62 (N): -0.787 -0.463 ----- 1.046 -1.645 ----- RESID 63 (L): -3.785 -0.110 ----- -1.207 0.937 ----- RESID 64 (D): 1.572 -0.355 ----- -0.375 -2.125 ----- RESID 65 (V): 2.114 -0.162 ----- -0.588 -0.788 ----- RESID 66 (E): 2.175 0.112 ----- -0.337 -0.497 ----- RESID 67 (V): -0.320 -0.028 ----- -0.323 -0.137 ----- RESID 68 (L): -1.644 -0.047 ----- 1.011 1.939 ----- RESID 69 (N): -1.889 -0.164 ----- -0.181 0.373 ----- RESID 70 (Q): 1.521 -0.049 ----- -0.144 -0.790 ----- RESID 71 (V): 2.086 -0.166 ----- 0.289 0.397 ----- RESID 72 (R): 1.995 -0.252 ----- 0.333 -0.010 ----- RESID 73 (A): 0.784 -0.429 ----- 0.170 -0.882 ----- RESID 74 (Q): 0.102 -0.076 ----- 0.010 -0.160 ----- RESID 75 (S): -2.371 -0.336 ----- -0.764 -0.535 ----- RESID 76 (L): 8.015 -0.247 ----- 0.870 -0.199 ----- RESID 77 (A): 0.460 0.026 ----- -1.097 0.096 ----- RESID 78 (E): 1.587 -0.256 ----- 0.563 0.270 ----- RESID 79 (K): 1.941 -0.417 ----- 1.770 -0.637 ----- RESID 80 (N): -2.305 -0.105 ----- -1.095 -0.909 ----- RESID 81 (A): 0.575 -0.298 ----- 0.411 -0.782 ----- RESID 82 (Q): 3.692 -0.261 ----- 1.054 -1.649 ----- RESID 83 (V): 5.076 -0.150 ----- 0.279 0.336 ----- RESID 84 (V): -1.796 0.143 ----- -1.116 1.341 ----- RESID 85 (L): -1.291 0.100 ----- -0.809 -0.843 ----- RESID 86 (M): -1.565 -0.398 ----- 2.751 -0.277 ----- RESID 87 (P): ----- -0.011 ----- -0.230 -0.359 ----- RESID 88 (G): 0.996 ----- ----- 0.665 ----- ----- RESID 89 (A): -1.384 -0.283 ----- 1.328 1.850 ----- RESID 90 (R): -2.217 -0.333 ----- 1.091 -0.624 ----- RESID 91 (E): -1.884 -0.099 ----- 0.957 -1.203 ----- RESID 92 (V): 1.883 0.442 ----- -0.477 -0.857 ----- RESID 93 (L): 1.940 0.300 ----- 0.234 1.474 ----- RESID 94 (A): -2.601 -0.285 ----- -0.020 -0.108 ----- RESID 95 (W): 0.079 -0.080 ----- -0.669 -1.657 ----- RESID 96 (A): 4.957 -0.539 ----- 0.126 -0.014 ----- RESID 97 (D): -1.425 -0.121 ----- 0.523 2.273 ----- RESID 98 (E): 1.019 -0.156 ----- 0.056 -0.636 ----- RESID 99 (S): 0.856 0.012 ----- -0.816 -0.112 ----- RESID 100 (G): 0.788 ----- ----- 0.270 ----- ----- RESID 101 (I): 1.797 -0.543 ----- -0.217 1.015 ----- RESID 102 (Q): 2.570 -0.045 ----- 0.183 1.442 ----- RESID 103 (Q): -0.154 0.629 ----- 1.379 1.048 ----- RESID 104 (F): 0.959 -0.529 ----- -0.281 0.259 ----- RESID 105 (I): 2.881 0.086 ----- -0.977 0.193 ----- RESID 106 (Y): -2.396 0.664 ----- 0.640 -3.748 ----- RESID 107 (T): 5.104 0.317 ----- -3.194 0.455 ----- RESID 108 (H): ----- ----- ----- ----- -1.250 ----- RESID 109 (K): 4.581 0.118 ----- 0.890 0.604 ----- RESID 110 (G): -3.759 ----- ----- -0.223 ----- ----- RESID 111 (N): -1.599 0.057 ----- -0.783 -1.385 ----- RESID 112 (N): 2.090 0.094 ----- -0.040 -2.619 ----- RESID 113 (A): -2.185 -0.324 ----- 0.631 0.544 ----- RESID 114 (F): -4.218 -0.390 ----- 0.780 0.233 ----- RESID 115 (T): -3.312 -0.169 ----- -1.242 -0.129 ----- RESID 116 (I): -1.258 0.118 ----- -1.104 1.495 ----- RESID 117 (L): -4.598 -0.222 ----- -1.059 -0.190 ----- RESID 118 (K): 1.647 0.106 ----- -0.453 -0.051 ----- RESID 119 (D): 3.508 -0.171 ----- 0.701 -1.499 ----- RESID 120 (L): -1.676 0.089 ----- -1.211 -0.128 ----- RESID 121 (G): 2.390 ----- ----- 0.736 ----- ----- RESID 122 (V): -7.431 0.215 ----- -2.164 1.041 ----- RESID 123 (E): 0.249 -0.352 ----- 0.334 0.228 ----- RESID 124 (S): -3.206 -0.120 ----- -0.069 -0.003 ----- RESID 125 (Y): -1.579 -0.173 ----- 0.286 -0.847 ----- RESID 126 (F): -3.474 -0.497 ----- 0.450 2.200 ----- RESID 127 (T): 4.069 -0.074 ----- 0.642 0.095 ----- RESID 128 (E): -1.971 -0.180 ----- 1.059 -0.717 ----- RESID 129 (I): 5.174 -0.704 ----- 0.554 -1.553 ----- RESID 130 (L): -0.186 0.443 ----- -0.865 1.766 ----- RESID 131 (T): 4.385 0.726 ----- -0.901 0.499 ----- RESID 132 (S): 0.690 0.445 ----- -1.492 -0.468 ----- RESID 133 (Q): 1.348 0.218 ----- -1.689 0.178 ----- RESID 134 (S): 0.911 0.117 ----- 3.509 -0.478 ----- RESID 135 (G): -3.282 ----- ----- 1.372 ----- ----- RESID 136 (F): -2.572 0.643 ----- -2.041 1.521 ----- RESID 137 (V): 1.712 0.063 ----- -0.645 0.082 ----- RESID 138 (R): 4.534 -0.381 ----- 1.727 1.017 ----- RESID 140 (P): ----- -0.753 ----- 1.088 -0.603 ----- RESID 141 (S): 12.106 -0.068 ----- 0.154 0.688 ----- RESID 142 (P): ----- 0.124 ----- -0.687 1.170 ----- RESID 143 (E): 3.320 -0.104 ----- 2.436 1.849 ----- RESID 144 (A): -0.208 -0.959 ----- 1.041 0.151 ----- RESID 145 (A): -5.655 -0.374 ----- 0.283 -0.455 ----- RESID 146 (T): -2.923 -0.305 ----- -0.991 -0.131 ----- RESID 147 (Y): -1.574 0.233 ----- -1.632 -0.542 ----- RESID 148 (L): 3.111 -0.220 ----- 1.211 0.819 ----- RESID 149 (L): -2.465 -0.377 ----- 1.283 0.890 ----- RESID 150 (D): -3.005 -0.084 ----- -1.014 0.513 ----- RESID 151 (K): 0.978 -0.399 ----- 0.588 0.197 ----- RESID 152 (Y): -5.122 -0.256 ----- 0.687 -2.702 ----- RESID 153 (Q): 0.931 -0.040 ----- -0.652 -0.261 ----- RESID 154 (L): -1.032 -0.417 ----- 0.169 -1.936 ----- RESID 155 (N): 0.417 -0.046 ----- -0.970 -0.121 ----- RESID 156 (S): 7.985 -0.402 ----- 0.858 -0.869 ----- RESID 157 (D): -1.102 -0.121 ----- 0.968 -0.087 ----- RESID 158 (N): -1.207 0.146 ----- -1.149 0.131 ----- RESID 159 (T): 0.502 -0.037 ----- 0.798 -0.942 ----- RESID 160 (Y): -2.854 -0.134 ----- -1.617 -0.085 ----- RESID 161 (Y): -1.727 0.880 ----- 1.240 1.531 ----- RESID 162 (I): 1.410 0.904 ----- -1.201 1.093 ----- RESID 163 (G): -2.974 ----- ----- 2.174 ----- ----- RESID 164 (D): -2.540 -0.052 ----- 0.076 -0.555 ----- RESID 165 (R): -0.304 0.518 ----- -0.142 1.357 ----- RESID 166 (T): 3.739 -0.288 ----- 0.867 -0.952 ----- RESID 167 (L): 1.629 0.205 ----- 0.843 0.503 ----- RESID 168 (D): -0.040 0.431 ----- 0.241 0.397 ----- RESID 169 (V): 1.913 -0.186 ----- 0.827 -0.252 ----- RESID 170 (E): -2.418 -0.159 ----- 0.176 0.419 ----- RESID 171 (F): 1.355 0.143 ----- -0.505 2.143 ----- RESID 172 (A): 1.711 -0.536 ----- -0.553 0.395 ----- RESID 173 (Q): 0.586 -0.420 ----- 0.290 -0.802 ----- RESID 174 (N): 2.565 -0.297 ----- -0.923 -1.593 ----- RESID 175 (S): -1.395 -0.375 ----- -0.760 -0.818 ----- RESID 176 (G): -1.588 ----- ----- 0.115 ----- ----- RESID 177 (I): -2.235 -0.011 ----- 0.341 -2.270 ----- RESID 178 (Q): -0.162 -0.458 ----- -0.368 1.011 ----- RESID 179 (S): 0.292 0.364 ----- -2.734 -2.904 ----- RESID 180 (I): 9.492 0.288 ----- 0.064 1.171 ----- RESID 181 (N): 4.686 0.648 ----- 0.782 4.012 ----- RESID 182 (F): 7.589 0.537 ----- -2.317 1.113 ----- RESID 183 (L): 9.376 -0.406 ----- 1.790 -0.968 ----- RESID 184 (E): -2.701 -0.445 ----- -1.627 0.068 ----- RESID 185 (S): 0.594 -0.125 ----- -0.583 -0.228 ----- RESID 186 (T): -0.084 -0.356 ----- -0.159 1.187 ----- RESID 187 (Y): 0.825 -0.172 ----- -0.483 -4.149 ----- RESID 188 (E): 14.509 -0.416 ----- 2.361 -1.445 ----- RESID 189 (G): ----- ----- ----- 1.403 ----- ----- RESID 190 (N): -1.458 0.503 ----- 1.771 4.614 ----- RESID 191 (H): 2.402 -0.009 ----- -2.111 -0.903 ----- RESID 192 (R): 0.214 0.217 ----- -1.181 -0.649 ----- RESID 193 (I): 3.224 -0.477 ----- 0.734 -0.800 ----- RESID 194 (Q): -4.026 -0.133 ----- 0.289 0.314 ----- RESID 195 (A): 0.464 -0.022 ----- -0.623 0.846 ----- RESID 196 (L): 0.538 -0.300 ----- 0.742 -0.066 ----- RESID 197 (A): -2.624 0.070 ----- -0.795 0.332 ----- RESID 198 (D): -2.624 -0.153 ----- -1.154 0.690 ----- RESID 199 (I): 1.346 -0.363 ----- 0.969 -0.578 ----- RESID 200 (S): -3.419 -0.352 ----- -0.063 -1.059 ----- RESID 201 (R): -0.311 -0.177 ----- -0.523 -0.412 ----- RESID 202 (I): -1.827 -0.177 ----- -0.516 -0.242 ----- RESID 203 (F): 2.528 -0.076 ----- 0.110 2.230 ----- RESID 204 (E): 2.895 -0.257 ----- 1.417 -0.263 ----- RESID 205 (T): 1.487 0.403 ----- -1.984 2.565 ----- DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 194 Average Difference: -0.392 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 202 Average Difference: 0.103 +/- 0.324 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: 1.061 ppm Count: 201 Average Difference: -0.020 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 193 Average Difference: 0.141 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 120.814 120.814 120.843 -0.029 RESID 2 (Q): HA 4.247 4.247 4.403 -0.156 RESID 2 (Q): CA 55.830 55.830 54.715 1.115 RESID 2 (Q): CB 29.136 29.136 29.682 -0.546 RESID 3 (K): N 122.403 122.403 121.638 0.765 RESID 3 (K): HA 4.184 4.184 3.980 0.204 RESID 3 (K): CA 56.803 56.803 57.234 -0.431 RESID 3 (K): CB 32.088 32.088 30.824 1.264 RESID 4 (T): N 122.564 122.564 117.506 5.058 RESID 4 (T): HA 5.060 5.060 4.964 0.096 RESID 4 (T): CA 62.390 62.390 61.013 1.377 RESID 4 (T): CB 70.750 70.750 71.021 -0.271 RESID 5 (A): N 127.062 127.062 125.373 1.689 RESID 5 (A): HA 5.577 5.577 5.024 0.553 RESID 5 (A): CA 50.324 50.324 50.369 -0.045 RESID 5 (A): CB 24.441 24.441 22.664 1.777 RESID 6 (F): N 121.363 121.363 118.221 3.142 RESID 6 (F): HA 5.576 5.576 5.694 -0.118 RESID 6 (F): CA 51.706 51.706 54.618 -2.912 RESID 6 (F): CB 41.224 41.224 43.681 -2.457 RESID 7 (I): N 123.065 123.065 118.607 4.458 RESID 7 (I): HA 4.560 4.560 5.190 -0.630 RESID 7 (I): CA 59.953 59.953 60.898 -0.945 RESID 7 (I): CB 39.488 39.488 41.297 -1.809 RESID 8 (W): N 127.163 127.163 125.862 1.301 RESID 8 (W): HA 4.349 4.349 5.556 -1.207 RESID 8 (W): CA 58.419 58.419 56.232 2.187 RESID 8 (W): CB 30.679 30.679 32.953 -2.274 RESID 9 (D): N 119.770 119.770 116.778 2.992 RESID 9 (D): HA 5.008 5.008 5.066 -0.058 RESID 9 (D): CA 52.650 52.650 52.182 0.468 RESID 9 (D): CB 42.458 42.458 44.466 -2.008 RESID 10 (L): CB 44.069 44.069 42.288 1.781 RESID 11 (D): HA 4.170 4.170 4.755 -0.585 RESID 11 (D): CA 57.210 57.210 53.868 3.342 RESID 11 (D): CB 40.580 40.580 42.406 -1.826 RESID 12 (G): N 113.460 113.460 107.248 6.212 RESID 12 (G): CA 45.817 45.817 45.346 0.471 RESID 13 (T): N 114.900 114.900 114.493 0.407 RESID 13 (T): HA 4.280 4.280 4.551 -0.271 RESID 13 (T): CA 64.702 64.702 63.231 1.471 RESID 13 (T): CB 68.325 68.325 69.794 -1.469 RESID 14 (L): N 115.127 115.127 121.920 -6.793 RESID 14 (L): HA 4.319 4.319 4.234 0.085 RESID 14 (L): CA 55.551 55.551 56.534 -0.983 RESID 14 (L): CB 45.022 45.022 42.911 2.111 RESID 15 (L): N 114.497 114.497 115.717 -1.220 RESID 15 (L): HA 4.555 4.555 4.771 -0.216 RESID 15 (L): CA 52.747 52.747 52.320 0.427 RESID 15 (L): CB 43.387 43.387 42.001 1.386 RESID 16 (D): N 124.003 124.003 125.121 -1.118 RESID 16 (D): HA 4.981 4.981 4.431 0.550 RESID 16 (D): CA 52.322 52.322 53.107 -0.785 RESID 16 (D): CB 39.475 39.475 39.458 0.017 RESID 17 (S): N 114.347 114.347 115.908 -1.561 RESID 17 (S): HA 4.745 4.745 4.360 0.385 RESID 17 (S): CA 57.390 57.390 57.318 0.072 RESID 17 (S): CB 63.756 63.756 62.521 1.235 RESID 18 (Y): N 122.052 122.052 121.015 1.037 RESID 18 (Y): HA 4.213 4.213 4.130 0.083 RESID 18 (Y): CA 63.037 63.037 59.271 3.766 RESID 18 (Y): CB 36.913 36.913 37.757 -0.844 RESID 19 (E): N 118.110 118.110 115.902 2.208 RESID 19 (E): HA 4.022 4.022 4.076 -0.054 RESID 19 (E): CA 59.617 59.617 57.855 1.762 RESID 19 (E): CB 28.225 28.225 29.061 -0.836 RESID 20 (A): N 123.891 123.891 121.318 2.573 RESID 20 (A): HA 3.855 3.855 4.260 -0.405 RESID 20 (A): CA 55.197 55.197 54.429 0.768 RESID 20 (A): CB 18.324 18.324 19.417 -1.093 RESID 21 (I): N 119.273 119.273 120.300 -1.027 RESID 21 (I): HA 3.585 3.585 3.945 -0.360 RESID 21 (I): CA 64.297 64.297 65.330 -1.033 RESID 21 (I): CB 38.337 38.337 37.798 0.539 RESID 22 (L): N 121.307 121.307 119.431 1.876 RESID 22 (L): HA 3.875 3.875 3.893 -0.018 RESID 22 (L): CA 58.470 58.470 57.888 0.582 RESID 22 (L): CB 39.871 39.871 41.297 -1.426 RESID 23 (S): N 116.237 116.237 114.114 2.123 RESID 23 (S): HA 4.085 4.085 4.246 -0.161 RESID 23 (S): CA 62.551 62.551 61.112 1.439 RESID 23 (S): CB 62.334 62.334 62.836 -0.502 RESID 24 (G): N 109.813 109.813 109.620 0.193 RESID 24 (G): CA 46.744 46.744 46.972 -0.228 RESID 25 (I): N 125.721 125.721 122.773 2.948 RESID 25 (I): HA 3.208 3.208 3.732 -0.524 RESID 25 (I): CA 65.163 65.163 65.198 -0.035 RESID 25 (I): CB 36.781 36.781 37.811 -1.030 RESID 26 (E): N 122.409 122.409 119.746 2.663 RESID 26 (E): HA 2.424 2.424 2.538 -0.114 RESID 26 (E): CA 59.967 59.967 59.216 0.751 RESID 26 (E): CB 28.857 28.857 28.701 0.156 RESID 27 (E): N 118.448 118.448 118.062 0.386 RESID 27 (E): HA 3.916 3.916 4.218 -0.302 RESID 27 (E): CA 59.390 59.390 58.692 0.698 RESID 27 (E): CB 29.837 29.837 29.551 0.286 RESID 28 (T): N 117.810 117.810 118.231 -0.421 RESID 28 (T): HA 3.778 3.778 4.125 -0.347 RESID 28 (T): CA 67.418 67.418 67.329 0.090 RESID 28 (T): CB 68.057 68.057 68.810 -0.753 RESID 29 (F): N 121.353 121.353 119.555 1.798 RESID 29 (F): HA 4.223 4.223 4.201 0.022 RESID 29 (F): CA 59.329 59.329 61.656 -2.327 RESID 29 (F): CB 34.988 34.988 38.444 -3.456 RESID 30 (A): N 121.612 121.612 119.914 1.698 RESID 30 (A): HA 4.190 4.190 4.114 0.076 RESID 30 (A): CA 55.066 55.066 54.877 0.189 RESID 30 (A): CB 17.523 17.523 18.208 -0.685 RESID 31 (Q): N 117.110 117.110 118.163 -1.053 RESID 31 (Q): HA 3.850 3.850 4.087 -0.237 RESID 31 (Q): CA 58.169 58.169 57.847 0.322 RESID 31 (Q): CB 27.732 27.732 28.939 -1.207 RESID 32 (F): N 114.473 114.473 116.604 -2.131 RESID 32 (F): HA 4.551 4.551 4.694 -0.143 RESID 32 (F): CA 57.540 57.540 57.206 0.334 RESID 32 (F): CB 40.387 40.387 39.194 1.193 RESID 33 (S): N 113.652 113.652 114.526 -0.874 RESID 33 (S): HA 3.925 3.925 4.127 -0.202 RESID 33 (S): CA 58.846 58.846 59.537 -0.691 RESID 33 (S): CB 61.052 61.052 62.168 -1.116 RESID 34 (I): N 122.257 122.257 122.792 -0.535 RESID 34 (I): HA 3.970 3.970 4.474 -0.504 RESID 34 (I): CA 58.227 58.227 59.064 -0.837 RESID 34 (I): CB 39.020 39.020 38.644 0.376 RESID 35 (P): HA 4.158 4.158 4.407 -0.249 RESID 35 (P): CA 63.986 63.986 62.977 1.009 RESID 35 (P): CB 31.901 31.901 31.590 0.311 RESID 36 (Y): N 125.280 125.280 125.702 -0.422 RESID 36 (Y): HA 4.652 4.652 4.057 0.595 RESID 36 (Y): CA 57.238 57.238 58.855 -1.617 RESID 36 (Y): CB 41.453 41.453 39.550 1.903 RESID 37 (D): N 130.120 130.120 127.428 2.692 RESID 37 (D): HA 4.441 4.441 4.595 -0.154 RESID 37 (D): CA 51.992 51.992 53.223 -1.231 RESID 37 (D): CB 42.016 42.016 42.021 -0.005 RESID 38 (K): N 125.978 125.978 124.654 1.324 RESID 38 (K): HA 3.144 3.144 3.373 -0.229 RESID 38 (K): CA 60.355 60.355 60.179 0.176 RESID 38 (K): CB 33.554 33.554 32.672 0.882 RESID 39 (E): N 114.411 114.411 118.145 -3.734 RESID 39 (E): HA 3.944 3.944 3.927 0.017 RESID 39 (E): CA 58.622 58.622 60.061 -1.439 RESID 39 (E): CB 28.674 28.674 28.942 -0.268 RESID 40 (K): N 120.252 120.252 119.429 0.823 RESID 40 (K): HA 4.037 4.037 4.087 -0.050 RESID 40 (K): CA 58.647 58.647 59.184 -0.537 RESID 40 (K): CB 32.272 32.272 32.126 0.146 RESID 41 (V): N 122.149 122.149 119.436 2.713 RESID 41 (V): HA 3.477 3.477 3.491 -0.014 RESID 41 (V): CA 67.209 67.209 66.441 0.768 RESID 41 (V): CB 30.955 30.955 30.663 0.292 RESID 42 (R): N 120.182 120.182 120.188 -0.006 RESID 42 (R): HA 3.528 3.528 3.913 -0.385 RESID 42 (R): CA 60.002 60.002 60.041 -0.039 RESID 42 (R): CB 29.920 29.920 30.220 -0.300 RESID 43 (E): N 115.453 115.453 118.724 -3.271 RESID 43 (E): HA 3.850 3.850 4.280 -0.430 RESID 43 (E): CA 59.047 59.047 59.286 -0.239 RESID 43 (E): CB 29.688 29.688 29.409 0.279 RESID 44 (F): N 119.694 119.694 120.525 -0.831 RESID 44 (F): HA 4.131 4.131 4.478 -0.347 RESID 44 (F): CA 62.113 62.113 61.662 0.451 RESID 44 (F): CB 39.815 39.815 39.906 -0.091 RESID 45 (I): N 113.389 113.389 115.969 -2.580 RESID 45 (I): HA 3.892 3.892 4.167 -0.275 RESID 45 (I): CA 64.764 64.764 64.068 0.696 RESID 45 (I): CB 37.783 37.783 37.227 0.556 RESID 46 (F): N 119.349 119.349 118.370 0.979 RESID 46 (F): HA 4.249 4.249 4.498 -0.249 RESID 46 (F): CA 59.203 59.203 59.719 -0.516 RESID 46 (F): CB 38.529 38.529 39.098 -0.569 RESID 47 (K): N 119.458 119.458 117.346 2.112 RESID 47 (K): HA 3.793 3.793 4.081 -0.288 RESID 47 (K): CA 58.171 58.171 57.192 0.979 RESID 47 (K): CB 33.615 33.615 34.975 -1.360 RESID 48 (Y): N 119.211 119.211 117.316 1.895 RESID 48 (Y): HA 4.640 4.640 4.774 -0.134 RESID 48 (Y): CA 56.263 56.263 55.810 0.453 RESID 48 (Y): CB 36.947 36.947 39.816 -2.869 RESID 49 (S): N 110.613 110.613 115.788 -5.175 RESID 49 (S): HA 4.790 4.790 4.605 0.185 RESID 49 (S): CA 57.955 57.955 57.528 0.427 RESID 49 (S): CB 65.271 65.271 64.419 0.852 RESID 50 (V): HA 3.689 3.689 3.627 0.062 RESID 50 (V): CA 66.710 66.710 66.935 -0.225 RESID 50 (V): CB 31.236 31.236 31.547 -0.310 RESID 51 (Q): N 120.020 120.020 118.958 1.062 RESID 51 (Q): HA 3.907 3.907 3.886 0.021 RESID 51 (Q): CA 59.509 59.509 59.261 0.248 RESID 51 (Q): CB 27.360 27.360 27.635 -0.275 RESID 52 (D): N 116.384 116.384 119.247 -2.863 RESID 52 (D): HA 4.307 4.307 4.472 -0.165 RESID 52 (D): CA 57.493 57.493 56.931 0.562 RESID 52 (D): CB 40.877 40.877 40.547 0.330 RESID 53 (L): N 121.833 121.833 121.188 0.645 RESID 53 (L): HA 3.636 3.636 3.187 0.449 RESID 53 (L): CA 57.677 57.677 57.747 -0.070 RESID 53 (L): CB 40.864 40.864 41.248 -0.384 RESID 54 (L): N 117.282 117.282 118.517 -1.235 RESID 54 (L): HA 3.877 3.877 3.751 0.126 RESID 54 (L): CA 57.851 57.851 58.611 -0.760 RESID 54 (L): CB 40.004 40.004 41.137 -1.133 RESID 55 (V): N 118.307 118.307 120.258 -1.951 RESID 55 (V): HA 3.436 3.436 3.432 0.004 RESID 55 (V): CA 66.618 66.618 66.577 0.041 RESID 55 (V): CB 31.999 31.999 31.224 0.775 RESID 56 (R): N 119.881 119.881 117.568 2.313 RESID 56 (R): HA 3.982 3.982 4.089 -0.107 RESID 56 (R): CA 58.609 58.609 57.919 0.690 RESID 56 (R): CB 29.933 29.933 29.230 0.703 RESID 57 (V): N 115.815 115.815 119.225 -3.410 RESID 57 (V): HA 3.730 3.730 4.068 -0.338 RESID 57 (V): CA 64.976 64.976 63.309 1.667 RESID 57 (V): CB 31.216 31.216 32.017 -0.801 RESID 58 (A): N 122.132 122.132 123.347 -1.215 RESID 58 (A): HA 3.640 3.640 3.773 -0.133 RESID 58 (A): CA 55.345 55.345 55.763 -0.418 RESID 58 (A): CB 17.556 17.556 17.871 -0.315 RESID 59 (E): N 117.496 117.496 119.641 -2.145 RESID 59 (E): HA 4.004 4.004 3.923 0.081 RESID 59 (E): CA 58.871 58.871 59.493 -0.622 RESID 59 (E): CB 29.244 29.244 29.345 -0.101 RESID 60 (D): N 118.807 118.807 119.082 -0.275 RESID 60 (D): HA 4.298 4.298 4.389 -0.091 RESID 60 (D): CA 56.881 56.881 56.589 0.292 RESID 60 (D): CB 41.121 41.121 40.957 0.164 RESID 61 (R): N 114.261 114.261 116.058 -1.797 RESID 61 (R): HA 4.312 4.312 4.388 -0.076 RESID 61 (R): CA 54.130 54.130 54.849 -0.719 RESID 61 (R): CB 29.993 29.993 30.191 -0.198 RESID 62 (N): N 117.542 117.542 114.800 2.742 RESID 62 (N): HA 4.329 4.329 4.249 0.080 RESID 62 (N): CA 54.228 54.228 54.455 -0.227 RESID 62 (N): CB 36.795 36.795 37.933 -1.138 RESID 63 (L): N 117.915 117.915 118.410 -0.495 RESID 63 (L): HA 4.536 4.536 4.488 0.048 RESID 63 (L): CA 52.588 52.588 54.320 -1.732 RESID 63 (L): CB 45.196 45.196 43.239 1.957 RESID 64 (D): N 120.276 120.276 116.567 3.709 RESID 64 (D): HA 4.585 4.585 4.814 -0.229 RESID 64 (D): CA 52.711 52.711 52.764 -0.053 RESID 64 (D): CB 41.699 41.699 42.681 -0.982 RESID 65 (V): N 128.221 128.221 122.710 5.511 RESID 65 (V): HA 3.408 3.408 3.611 -0.203 RESID 65 (V): CA 65.238 65.238 65.249 -0.011 RESID 65 (V): CB 31.564 31.564 32.338 -0.774 RESID 66 (E): N 120.317 120.317 118.490 1.827 RESID 66 (E): HA 4.119 4.119 4.087 0.032 RESID 66 (E): CA 58.740 58.740 60.154 -1.414 RESID 66 (E): CB 28.611 28.611 28.898 -0.287 RESID 67 (V): N 120.128 120.128 119.985 0.143 RESID 67 (V): HA 3.704 3.704 3.805 -0.101 RESID 67 (V): CA 65.671 65.671 66.247 -0.576 RESID 67 (V): CB 31.416 31.416 31.614 -0.198 RESID 68 (L): N 118.223 118.223 120.187 -1.964 RESID 68 (L): HA 3.720 3.720 3.647 0.073 RESID 68 (L): CA 58.337 58.337 58.298 0.039 RESID 68 (L): CB 41.701 41.701 40.753 0.948 RESID 69 (N): N 115.822 115.822 117.552 -1.730 RESID 69 (N): HA 4.258 4.258 4.358 -0.100 RESID 69 (N): CA 55.971 55.971 56.449 -0.478 RESID 69 (N): CB 38.425 38.425 38.400 0.025 RESID 70 (Q): N 121.411 121.411 118.951 2.460 RESID 70 (Q): HA 4.012 4.012 4.077 -0.065 RESID 70 (Q): CA 58.849 58.849 58.798 0.051 RESID 70 (Q): CB 28.149 28.149 29.046 -0.897 RESID 71 (V): N 120.434 120.434 120.165 0.269 RESID 71 (V): HA 3.613 3.613 3.760 -0.147 RESID 71 (V): CA 66.367 66.367 66.533 -0.166 RESID 71 (V): CB 31.585 31.585 31.589 -0.004 RESID 72 (R): N 122.174 122.174 119.904 2.270 RESID 72 (R): HA 3.834 3.834 4.160 -0.326 RESID 72 (R): CA 59.718 59.718 58.317 1.401 RESID 72 (R): CB 30.068 30.068 30.055 0.013 RESID 73 (A): N 120.614 120.614 119.596 1.018 RESID 73 (A): HA 3.953 3.953 4.415 -0.462 RESID 73 (A): CA 54.381 54.381 52.918 1.463 RESID 73 (A): CB 18.135 18.135 19.501 -1.366 RESID 74 (Q): N 114.424 114.424 117.040 -2.616 RESID 74 (Q): HA 4.275 4.275 4.441 -0.166 RESID 74 (Q): CA 54.842 54.842 55.431 -0.589 RESID 74 (Q): CB 28.863 28.863 29.386 -0.523 RESID 75 (S): N 113.737 113.737 116.685 -2.948 RESID 75 (S): HA 4.222 4.222 4.656 -0.434 RESID 75 (S): CA 58.931 58.931 57.089 1.842 RESID 75 (S): CB 63.641 63.641 63.711 -0.070 RESID 76 (L): N 132.236 132.236 127.701 4.535 RESID 76 (L): HA 4.049 4.049 4.078 -0.029 RESID 76 (L): CA 56.992 56.992 56.802 0.190 RESID 76 (L): CB 41.652 41.652 41.990 -0.338 RESID 77 (A): N 122.734 122.734 121.921 0.813 RESID 77 (A): HA 3.905 3.905 3.940 -0.035 RESID 77 (A): CA 54.677 54.677 54.862 -0.185 RESID 77 (A): CB 18.300 18.300 18.033 0.267 RESID 78 (E): N 116.091 116.091 116.976 -0.885 RESID 78 (E): HA 3.849 3.849 4.339 -0.490 RESID 78 (E): CA 58.714 58.714 58.532 0.182 RESID 78 (E): CB 29.120 29.120 29.253 -0.133 RESID 79 (K): N 119.239 119.239 117.048 2.191 RESID 79 (K): HA 3.940 3.940 4.369 -0.429 RESID 79 (K): CA 58.657 58.657 57.532 1.125 RESID 79 (K): CB 32.541 32.541 33.354 -0.813 RESID 80 (N): N 114.534 114.534 117.311 -2.777 RESID 80 (N): HA 4.577 4.577 4.796 -0.219 RESID 80 (N): CA 52.937 52.937 54.239 -1.302 RESID 80 (N): CB 38.585 38.585 40.271 -1.686 RESID 81 (A): N 123.795 123.795 123.915 -0.120 RESID 81 (A): HA 4.126 4.126 4.439 -0.313 RESID 81 (A): CA 52.384 52.384 51.225 1.159 RESID 81 (A): CB 19.065 19.065 17.705 1.360 RESID 82 (Q): N 120.773 120.773 119.211 1.562 RESID 82 (Q): HA 4.246 4.246 3.876 0.370 RESID 82 (Q): CA 55.792 55.792 56.764 -0.972 RESID 82 (Q): CB 28.931 28.931 28.734 0.197 RESID 83 (V): N 124.751 124.751 118.952 5.799 RESID 83 (V): HA 4.179 4.179 4.250 -0.071 RESID 83 (V): CA 61.998 61.998 61.541 0.457 RESID 83 (V): CB 33.163 33.163 33.794 -0.631 RESID 84 (V): N 117.432 117.432 120.727 -3.295 RESID 84 (V): HA 4.637 4.637 4.541 0.096 RESID 84 (V): CA 58.712 58.712 60.441 -1.729 RESID 84 (V): CB 35.158 35.158 34.267 0.891 RESID 85 (L): N 119.969 119.969 122.181 -2.212 RESID 85 (L): HA 4.584 4.584 4.591 -0.007 RESID 85 (L): CA 54.538 54.538 54.894 -0.356 RESID 85 (L): CB 42.554 42.554 41.777 0.777 RESID 86 (M): N 120.935 120.935 116.833 4.102 RESID 86 (M): HA 4.493 4.493 4.266 0.227 RESID 86 (M): CA 53.201 53.201 54.450 -1.249 RESID 86 (M): CB 31.619 31.619 31.884 -0.266 RESID 87 (P): HA 4.343 4.343 4.207 0.136 RESID 87 (P): CA 64.058 64.058 64.184 -0.126 RESID 87 (P): CB 31.414 31.414 31.604 -0.190 RESID 88 (G): N 113.384 113.384 111.738 1.646 RESID 88 (G): CA 45.567 45.567 45.111 0.457 RESID 89 (A): N 123.112 123.112 124.536 -1.424 RESID 89 (A): HA 3.863 3.863 4.086 -0.223 RESID 89 (A): CA 55.435 55.435 54.440 0.995 RESID 89 (A): CB 20.206 20.206 18.387 1.819 RESID 90 (R): N 116.517 116.517 119.502 -2.985 RESID 90 (R): HA 3.524 3.524 3.749 -0.225 RESID 90 (R): CA 60.278 60.278 59.520 0.757 RESID 90 (R): CB 29.361 29.361 29.564 -0.204 RESID 91 (E): N 117.674 117.674 118.271 -0.597 RESID 91 (E): HA 3.904 3.904 3.997 -0.093 RESID 91 (E): CA 60.710 60.710 59.712 0.998 RESID 91 (E): CB 28.357 28.357 29.307 -0.950 RESID 92 (V): N 121.435 121.435 118.709 2.726 RESID 92 (V): HA 4.231 4.231 3.839 0.392 RESID 92 (V): CA 65.955 65.955 65.770 0.185 RESID 92 (V): CB 31.110 31.110 32.004 -0.894 RESID 93 (L): N 122.574 122.574 120.800 1.774 RESID 93 (L): HA 3.958 3.958 3.817 0.141 RESID 93 (L): CA 58.084 58.084 58.009 0.075 RESID 93 (L): CB 40.955 40.955 40.304 0.651 RESID 94 (A): N 118.710 118.710 121.356 -2.646 RESID 94 (A): HA 3.922 3.922 4.225 -0.303 RESID 94 (A): CA 54.930 54.930 54.981 -0.051 RESID 94 (A): CB 18.285 18.285 18.101 0.184 RESID 95 (W): N 121.304 121.304 121.172 0.132 RESID 95 (W): HA 4.073 4.073 4.177 -0.104 RESID 95 (W): CA 61.147 61.147 61.986 -0.839 RESID 95 (W): CB 27.769 27.769 29.370 -1.601 RESID 96 (A): N 125.853 125.853 120.590 5.263 RESID 96 (A): HA 2.621 2.621 3.294 -0.673 RESID 96 (A): CA 54.953 54.953 54.909 0.044 RESID 96 (A): CB 17.740 17.740 18.152 -0.412 RESID 97 (D): N 118.094 118.094 118.750 -0.656 RESID 97 (D): HA 4.162 4.162 4.253 -0.091 RESID 97 (D): CA 57.550 57.550 57.111 0.439 RESID 97 (D): CB 43.189 43.189 41.151 2.038 RESID 98 (E): N 120.130 120.130 118.725 1.405 RESID 98 (E): HA 3.828 3.828 4.056 -0.228 RESID 98 (E): CA 58.620 58.620 58.582 0.038 RESID 98 (E): CB 29.005 29.005 29.543 -0.538 RESID 99 (S): N 112.957 112.957 113.119 -0.162 RESID 99 (S): HA 4.021 4.021 4.027 -0.006 RESID 99 (S): CA 58.908 58.908 60.699 -1.791 RESID 99 (S): CB 62.867 62.867 63.513 -0.646 RESID 100 (G): N 108.185 108.185 106.913 1.272 RESID 100 (G): CA 45.374 45.374 44.598 0.776 RESID 101 (I): N 123.259 123.259 123.116 0.143 RESID 101 (I): HA 3.415 3.415 3.778 -0.363 RESID 101 (I): CA 61.293 61.293 60.901 0.392 RESID 101 (I): CB 37.746 37.746 36.098 1.648 RESID 102 (Q): N 128.828 128.828 126.634 2.194 RESID 102 (Q): HA 3.988 3.988 4.064 -0.076 RESID 102 (Q): CA 56.172 56.172 55.515 0.657 RESID 102 (Q): CB 30.265 30.265 27.807 2.458 RESID 103 (Q): N 121.585 121.585 123.961 -2.376 RESID 103 (Q): HA 5.871 5.871 5.024 0.847 RESID 103 (Q): CA 55.881 55.881 56.572 -0.691 RESID 103 (Q): CB 33.253 33.253 30.575 2.678 RESID 104 (F): N 120.327 120.327 118.024 2.303 RESID 104 (F): HA 5.377 5.377 5.963 -0.586 RESID 104 (F): CA 55.957 55.957 56.757 -0.800 RESID 104 (F): CB 44.324 44.324 44.435 -0.111 RESID 105 (I): N 120.427 120.427 116.318 4.109 RESID 105 (I): HA 5.277 5.277 5.268 0.009 RESID 105 (I): CA 59.076 59.076 60.032 -0.957 RESID 105 (I): CB 43.036 43.036 43.157 -0.121 RESID 106 (Y): N 123.027 123.027 124.700 -1.673 RESID 106 (Y): HA 5.706 5.706 5.285 0.421 RESID 106 (Y): CA 56.801 56.801 56.480 0.320 RESID 106 (Y): CB 38.800 38.800 42.317 -3.517 RESID 107 (T): N 124.164 124.164 118.125 6.039 RESID 107 (T): HA 4.737 4.737 4.505 0.232 RESID 107 (T): CA 57.450 57.450 60.042 -2.592 RESID 107 (T): CB 70.580 70.580 70.591 -0.011 RESID 108 (H): CB 29.242 29.242 29.213 0.029 RESID 109 (K): N 125.156 125.156 118.977 6.179 RESID 109 (K): HA 4.124 4.124 4.241 -0.117 RESID 109 (K): CA 57.887 57.887 55.887 2.000 RESID 109 (K): CB 33.884 33.884 32.857 1.027 RESID 110 (G): N 107.585 107.585 108.666 -1.081 RESID 110 (G): CA 44.252 44.252 44.288 -0.036 RESID 111 (N): N 116.521 116.521 120.060 -3.539 RESID 111 (N): HA 4.577 4.577 4.693 -0.116 RESID 111 (N): CA 55.173 55.173 55.183 -0.010 RESID 111 (N): CB 37.272 37.272 38.171 -0.899 RESID 112 (N): N 119.869 119.869 117.751 2.118 RESID 112 (N): HA 4.578 4.578 4.502 0.076 RESID 112 (N): CA 55.348 55.348 55.644 -0.296 RESID 112 (N): CB 35.821 35.821 37.435 -1.614 RESID 113 (A): N 120.951 120.951 123.064 -2.113 RESID 113 (A): HA 3.547 3.547 3.886 -0.339 RESID 113 (A): CA 55.663 55.663 54.905 0.758 RESID 113 (A): CB 18.456 18.456 18.193 0.263 RESID 114 (F): N 112.128 112.128 115.822 -3.694 RESID 114 (F): HA 3.822 3.822 4.287 -0.465 RESID 114 (F): CA 62.380 62.380 61.672 0.708 RESID 114 (F): CB 38.583 38.583 38.532 0.051 RESID 115 (T): N 114.082 114.082 117.510 -3.428 RESID 115 (T): HA 3.789 3.789 3.990 -0.201 RESID 115 (T): CA 65.689 65.689 66.796 -1.107 RESID 115 (T): CB 68.577 68.577 68.371 0.207 RESID 116 (I): N 121.065 121.065 122.162 -1.097 RESID 116 (I): HA 3.758 3.758 3.682 0.076 RESID 116 (I): CA 64.654 64.654 65.534 -0.881 RESID 116 (I): CB 38.977 38.977 37.679 1.298 RESID 117 (L): N 116.126 116.126 119.397 -3.271 RESID 117 (L): HA 3.735 3.735 4.030 -0.295 RESID 117 (L): CA 57.642 57.642 57.577 0.065 RESID 117 (L): CB 41.196 41.196 40.304 0.892 RESID 118 (K): N 119.753 119.753 119.843 -0.090 RESID 118 (K): HA 4.260 4.260 4.000 0.260 RESID 118 (K): CA 59.008 59.008 59.923 -0.915 RESID 118 (K): CB 32.072 32.072 32.081 -0.009 RESID 119 (D): N 123.294 123.294 120.429 2.865 RESID 119 (D): HA 4.318 4.318 4.457 -0.139 RESID 119 (D): CA 57.456 57.456 56.776 0.680 RESID 119 (D): CB 39.937 39.937 40.875 -0.938 RESID 120 (L): N 116.265 116.265 117.095 -0.830 RESID 120 (L): HA 4.339 4.339 4.448 -0.109 RESID 120 (L): CA 54.787 54.787 55.010 -0.223 RESID 120 (L): CB 42.807 42.807 42.692 0.115 RESID 121 (G): N 107.679 107.679 106.225 1.454 RESID 121 (G): CA 46.536 46.536 45.781 0.755 RESID 122 (V): N 106.458 106.458 112.308 -5.850 RESID 122 (V): HA 4.736 4.736 4.570 0.166 RESID 122 (V): CA 59.678 59.678 61.646 -1.968 RESID 122 (V): CB 33.131 33.131 32.753 0.378 RESID 123 (E): N 123.570 123.570 122.987 0.583 RESID 123 (E): HA 3.903 3.903 4.363 -0.460 RESID 123 (E): CA 59.787 59.787 59.823 -0.036 RESID 123 (E): CB 28.359 28.359 28.759 -0.400 RESID 124 (S): N 111.925 111.925 114.478 -2.553 RESID 124 (S): HA 4.054 4.054 4.279 -0.225 RESID 124 (S): CA 59.945 59.945 59.532 0.413 RESID 124 (S): CB 62.342 62.342 62.825 -0.483 RESID 125 (Y): N 116.799 116.799 118.635 -1.836 RESID 125 (Y): HA 3.901 3.901 4.129 -0.228 RESID 125 (Y): CA 59.927 59.927 58.747 1.180 RESID 125 (Y): CB 37.344 37.344 37.710 -0.366 RESID 126 (F): N 114.900 114.900 118.879 -3.979 RESID 126 (F): HA 4.437 4.437 4.754 -0.317 RESID 126 (F): CA 56.868 56.868 56.971 -0.103 RESID 126 (F): CB 40.104 40.104 39.764 0.340 RESID 127 (T): N 123.007 123.007 119.324 3.683 RESID 127 (T): HA 3.890 3.890 3.964 -0.074 RESID 127 (T): CA 66.202 66.202 65.727 0.475 RESID 127 (T): CB 69.043 69.043 68.873 0.170 RESID 128 (E): N 116.250 116.250 118.242 -1.992 RESID 128 (E): HA 4.632 4.632 4.748 -0.117 RESID 128 (E): CA 57.061 57.061 55.498 1.563 RESID 128 (E): CB 32.666 32.666 33.564 -0.898 RESID 129 (I): N 127.170 127.170 120.671 6.499 RESID 129 (I): HA 4.182 4.182 4.909 -0.727 RESID 129 (I): CA 61.410 61.410 60.085 1.325 RESID 129 (I): CB 39.038 39.038 41.023 -1.985 RESID 130 (L): N 128.197 128.197 126.939 1.258 RESID 130 (L): HA 5.085 5.085 4.817 0.268 RESID 130 (L): CA 53.385 53.385 54.313 -0.929 RESID 130 (L): CB 44.029 44.029 44.214 -0.185 RESID 131 (T): N 113.134 113.134 110.265 2.869 RESID 131 (T): HA 5.450 5.450 4.978 0.472 RESID 131 (T): CA 59.538 59.538 59.454 0.084 RESID 131 (T): CB 71.719 71.719 71.279 0.439 RESID 132 (S): N 117.025 117.025 116.006 1.019 RESID 132 (S): HA 4.563 4.563 4.118 0.445 RESID 132 (S): CA 60.584 60.584 62.721 -2.137 RESID 132 (S): CB 62.613 62.613 62.638 -0.025 RESID 133 (Q): N 119.901 119.901 119.152 0.749 RESID 133 (Q): HA 4.420 4.420 4.155 0.265 RESID 133 (Q): CA 55.509 55.509 57.439 -1.930 RESID 133 (Q): CB 29.113 29.113 28.292 0.821 RESID 134 (S): N 115.961 115.961 114.514 1.447 RESID 134 (S): HA 4.290 4.290 4.042 0.248 RESID 134 (S): CA 60.999 60.999 59.484 1.515 RESID 134 (S): CB 63.306 63.306 63.560 -0.254 RESID 135 (G): N 106.469 106.469 108.607 -2.138 RESID 135 (G): CA 45.304 45.304 45.670 -0.366 RESID 136 (F): N 119.126 119.126 119.616 -0.490 RESID 136 (F): HA 4.720 4.720 4.281 0.439 RESID 136 (F): CA 56.865 56.865 57.739 -0.874 RESID 136 (F): CB 40.494 40.494 38.985 1.509 RESID 137 (V): N 123.508 123.508 118.064 5.444 RESID 137 (V): HA 3.781 3.781 4.012 -0.231 RESID 137 (V): CA 63.511 63.511 62.653 0.859 RESID 137 (V): CB 31.403 31.403 32.595 -1.192 RESID 138 (R): N 125.266 125.266 123.166 2.100 RESID 138 (R): HA 4.088 4.088 4.316 -0.228 RESID 138 (R): CA 56.883 56.883 55.078 1.805 RESID 138 (R): CB 31.299 31.299 31.096 0.202 RESID 140 (P): HA 4.171 4.171 4.533 -0.362 RESID 140 (P): CA 63.902 63.902 63.239 0.663 RESID 140 (P): CB 32.508 32.508 32.304 0.204 RESID 141 (S): N 122.628 122.628 119.013 3.615 RESID 141 (S): HA 4.647 4.647 4.769 -0.122 RESID 141 (S): CA 57.046 57.046 55.798 1.248 RESID 141 (S): CB 63.590 63.590 63.222 0.368 RESID 142 (P): HA 4.530 4.530 4.435 0.095 RESID 142 (P): CA 63.582 63.582 64.671 -1.089 RESID 142 (P): CB 33.353 33.353 32.229 1.124 RESID 143 (E): N 122.858 122.858 119.706 3.152 RESID 143 (E): HA 3.756 3.756 3.820 -0.064 RESID 143 (E): CA 61.767 61.767 59.508 2.259 RESID 143 (E): CB 30.363 30.363 28.327 2.036 RESID 144 (A): N 119.464 119.464 119.275 0.189 RESID 144 (A): HA 2.565 2.565 3.151 -0.586 RESID 144 (A): CA 54.814 54.814 52.879 1.935 RESID 144 (A): CB 18.091 18.091 17.237 0.854 RESID 145 (A): N 115.442 115.442 122.623 -7.181 RESID 145 (A): HA 3.714 3.714 3.976 -0.262 RESID 145 (A): CA 55.010 55.010 54.536 0.474 RESID 145 (A): CB 17.786 17.786 18.803 -1.017 RESID 146 (T): N 114.397 114.397 116.410 -2.013 RESID 146 (T): HA 3.557 3.557 3.856 -0.299 RESID 146 (T): CA 66.495 66.495 67.159 -0.664 RESID 146 (T): CB 68.300 68.300 68.524 -0.224 RESID 147 (Y): N 119.928 119.928 122.667 -2.739 RESID 147 (Y): HA 4.234 4.234 4.067 0.167 RESID 147 (Y): CA 60.170 60.170 62.372 -2.202 RESID 147 (Y): CB 37.540 37.540 38.056 -0.516 RESID 148 (L): N 120.501 120.501 117.409 3.092 RESID 148 (L): HA 3.527 3.527 3.658 -0.131 RESID 148 (L): CA 57.700 57.700 56.957 0.743 RESID 148 (L): CB 42.129 42.129 41.257 0.872 RESID 149 (L): N 117.961 117.961 120.030 -2.069 RESID 149 (L): HA 3.523 3.523 3.828 -0.305 RESID 149 (L): CA 58.605 58.605 58.093 0.512 RESID 149 (L): CB 41.636 41.636 41.349 0.287 RESID 150 (D): N 115.806 115.806 118.860 -3.054 RESID 150 (D): HA 4.273 4.273 4.328 -0.055 RESID 150 (D): CA 56.308 56.308 57.253 -0.945 RESID 150 (D): CB 41.280 41.280 40.594 0.686 RESID 151 (K): N 120.627 120.627 120.148 0.479 RESID 151 (K): HA 3.548 3.548 3.861 -0.313 RESID 151 (K): CA 59.473 59.473 58.611 0.862 RESID 151 (K): CB 32.847 32.847 32.347 0.499 RESID 152 (Y): N 111.882 111.882 116.563 -4.681 RESID 152 (Y): HA 4.338 4.338 4.592 -0.254 RESID 152 (Y): CA 58.205 58.205 57.699 0.506 RESID 152 (Y): CB 37.017 37.017 39.671 -2.654 RESID 153 (Q): N 117.831 117.831 117.021 0.810 RESID 153 (Q): HA 3.935 3.935 3.935 -0.000 RESID 153 (Q): CA 56.255 56.255 56.637 -0.382 RESID 153 (Q): CB 25.780 25.780 26.350 -0.570 RESID 154 (L): N 117.373 117.373 119.146 -1.773 RESID 154 (L): HA 4.148 4.148 4.426 -0.278 RESID 154 (L): CA 53.615 53.615 54.284 -0.669 RESID 154 (L): CB 41.724 41.724 42.882 -1.157 RESID 155 (N): N 118.564 118.564 118.296 0.268 RESID 155 (N): HA 4.881 4.881 4.885 -0.004 RESID 155 (N): CA 51.682 51.682 52.816 -1.134 RESID 155 (N): CB 40.198 40.198 40.193 0.006 RESID 156 (S): N 127.297 127.297 120.426 6.871 RESID 156 (S): HA 3.732 3.732 4.142 -0.410 RESID 156 (S): CA 62.952 62.952 61.251 1.701 RESID 156 (S): CB 62.077 62.077 63.279 -1.202 RESID 157 (D): N 117.391 117.391 120.165 -2.774 RESID 157 (D): HA 4.421 4.421 4.431 -0.010 RESID 157 (D): CA 55.867 55.867 55.741 0.126 RESID 157 (D): CB 40.399 40.399 40.833 -0.434 RESID 158 (N): N 114.852 114.852 115.556 -0.704 RESID 158 (N): HA 5.069 5.069 4.949 0.120 RESID 158 (N): CA 51.617 51.617 52.834 -1.217 RESID 158 (N): CB 40.756 40.756 39.506 1.250 RESID 159 (T): N 117.228 117.228 115.392 1.836 RESID 159 (T): HA 5.324 5.324 5.417 -0.093 RESID 159 (T): CA 62.577 62.577 60.607 1.970 RESID 159 (T): CB 69.772 69.772 70.980 -1.208 RESID 160 (Y): N 124.030 124.030 125.505 -1.475 RESID 160 (Y): HA 4.612 4.612 5.025 -0.413 RESID 160 (Y): CA 55.231 55.231 56.691 -1.460 RESID 160 (Y): CB 40.746 40.746 40.660 0.086 RESID 161 (Y): N 124.249 124.249 124.863 -0.614 RESID 161 (Y): HA 5.806 5.806 5.150 0.656 RESID 161 (Y): CA 56.462 56.462 56.124 0.338 RESID 161 (Y): CB 40.141 40.141 40.809 -0.668 RESID 162 (I): N 131.645 131.645 122.190 9.455 RESID 162 (I): HA 4.972 4.972 4.501 0.471 RESID 162 (I): CA 60.034 60.034 60.251 -0.217 RESID 162 (I): CB 37.221 37.221 39.580 -2.359 RESID 163 (G): N 109.681 109.681 113.068 -3.387 RESID 163 (G): CA 45.523 45.523 45.416 0.107 RESID 164 (D): N 113.822 113.822 120.586 -6.764 RESID 164 (D): HA 5.064 5.064 4.404 0.660 RESID 164 (D): CA 53.345 53.345 55.402 -2.057 RESID 164 (D): CB 41.876 41.876 40.265 1.611 RESID 165 (R): N 119.576 119.576 120.753 -1.177 RESID 165 (R): HA 5.091 5.091 4.674 0.417 RESID 165 (R): CA 54.305 54.305 54.844 -0.539 RESID 165 (R): CB 34.387 34.387 32.320 2.067 RESID 166 (T): N 120.316 120.316 115.274 5.042 RESID 166 (T): HA 3.715 3.715 4.414 -0.699 RESID 166 (T): CA 66.995 66.995 63.429 3.566 RESID 166 (T): CB 67.943 67.943 69.174 -1.231 RESID 167 (L): N 120.408 120.408 121.414 -1.006 RESID 167 (L): HA 4.106 4.106 4.093 0.013 RESID 167 (L): CA 57.541 57.541 57.407 0.134 RESID 167 (L): CB 42.120 42.120 42.039 0.081 RESID 168 (D): N 118.800 118.800 118.715 0.085 RESID 168 (D): HA 4.431 4.431 4.850 -0.419 RESID 168 (D): CA 57.240 57.240 57.976 -0.736 RESID 168 (D): CB 40.862 40.862 40.371 0.491 RESID 169 (V): N 119.820 119.820 119.741 0.079 RESID 169 (V): HA 3.620 3.620 3.864 -0.244 RESID 169 (V): CA 65.980 65.980 63.075 2.905 RESID 169 (V): CB 31.171 31.171 31.872 -0.701 RESID 170 (E): N 118.557 118.557 122.419 -3.862 RESID 170 (E): HA 3.749 3.749 3.838 -0.089 RESID 170 (E): CA 59.353 59.353 60.524 -1.171 RESID 170 (E): CB 29.208 29.208 29.713 -0.505 RESID 171 (F): N 119.706 119.706 117.247 2.459 RESID 171 (F): HA 4.400 4.400 4.290 0.110 RESID 171 (F): CA 59.306 59.306 60.065 -0.759 RESID 171 (F): CB 39.393 39.393 38.297 1.096 RESID 172 (A): N 123.752 123.752 123.094 0.658 RESID 172 (A): HA 3.343 3.343 3.330 0.013 RESID 172 (A): CA 54.638 54.638 55.004 -0.366 RESID 172 (A): CB 18.505 18.505 17.734 0.771 RESID 173 (Q): N 118.543 118.543 118.146 0.397 RESID 173 (Q): HA 3.263 3.263 3.619 -0.356 RESID 173 (Q): CA 58.850 58.850 58.065 0.785 RESID 173 (Q): CB 27.690 27.690 28.220 -0.530 RESID 174 (N): N 118.639 118.639 116.839 1.800 RESID 174 (N): HA 4.259 4.259 4.540 -0.281 RESID 174 (N): CA 54.632 54.632 55.456 -0.824 RESID 174 (N): CB 37.060 37.060 38.963 -1.903 RESID 175 (S): N 113.373 113.373 112.999 0.374 RESID 175 (S): HA 4.065 4.065 4.508 -0.443 RESID 175 (S): CA 58.692 58.692 59.692 -1.000 RESID 175 (S): CB 63.575 63.575 64.778 -1.203 RESID 176 (G): N 109.599 109.599 109.733 -0.134 RESID 176 (G): CA 45.692 45.692 45.606 0.086 RESID 177 (I): N 110.604 110.604 112.384 -1.780 RESID 177 (I): HA 5.041 5.041 4.998 0.043 RESID 177 (I): CA 58.893 58.893 58.736 0.157 RESID 177 (I): CB 38.635 38.635 40.357 -1.722 RESID 178 (Q): N 117.813 117.813 117.008 0.805 RESID 178 (Q): HA 4.319 4.319 4.891 -0.572 RESID 178 (Q): CA 54.267 54.267 53.617 0.649 RESID 178 (Q): CB 31.266 31.266 31.278 -0.012 RESID 179 (S): N 113.682 113.682 115.124 -1.442 RESID 179 (S): HA 5.601 5.601 5.369 0.232 RESID 179 (S): CA 55.517 55.517 57.558 -2.041 RESID 179 (S): CB 64.547 64.547 66.190 -1.643 RESID 180 (I): N 130.824 130.824 123.433 7.391 RESID 180 (I): HA 4.904 4.904 4.854 0.050 RESID 180 (I): CA 60.730 60.730 60.128 0.602 RESID 180 (I): CB 39.280 39.280 39.255 0.025 RESID 181 (N): N 125.980 125.980 123.767 2.213 RESID 181 (N): HA 5.671 5.671 5.155 0.516 RESID 181 (N): CA 51.075 51.075 50.590 0.485 RESID 181 (N): CB 43.432 43.432 39.833 3.599 RESID 182 (F): N 123.613 123.613 116.298 7.315 RESID 182 (F): HA 5.109 5.109 4.716 0.393 RESID 182 (F): CA 59.022 59.022 60.353 -1.331 RESID 182 (F): CB 40.331 40.331 39.731 0.600 RESID 183 (L): N 122.398 122.398 113.552 8.846 RESID 183 (L): HA 4.400 4.400 4.758 -0.358 RESID 183 (L): CA 53.821 53.821 52.487 1.333 RESID 183 (L): CB 42.719 42.719 44.398 -1.679 RESID 184 (E): N 116.574 116.574 120.289 -3.715 RESID 184 (E): HA 3.940 3.940 4.271 -0.331 RESID 184 (E): CA 55.430 55.430 56.455 -1.025 RESID 184 (E): CB 30.780 30.780 30.317 0.463 RESID 185 (S): N 114.820 114.820 114.982 -0.162 RESID 185 (S): HA 4.601 4.601 4.747 -0.146 RESID 185 (S): CA 56.629 56.629 57.719 -1.090 RESID 185 (S): CB 64.665 64.665 64.706 -0.041 RESID 186 (T): N 115.455 115.455 116.244 -0.789 RESID 186 (T): HA 4.152 4.152 4.473 -0.321 RESID 186 (T): CA 62.539 62.539 62.910 -0.371 RESID 186 (T): CB 68.705 68.705 68.070 0.635 RESID 187 (Y): N 123.322 123.322 121.485 1.837 RESID 187 (Y): HA 4.615 4.615 4.761 -0.146 RESID 187 (Y): CA 56.240 56.240 56.851 -0.611 RESID 187 (Y): CB 37.176 37.176 41.153 -3.977 RESID 188 (E): N 133.693 133.693 124.317 9.376 RESID 188 (E): HA 3.800 3.800 3.944 -0.144 RESID 188 (E): CA 58.389 58.389 57.592 0.797 RESID 188 (E): CB 28.479 28.479 28.998 -0.519 RESID 189 (G): CA 45.383 45.383 44.405 0.978 RESID 190 (N): N 117.760 117.760 119.998 -2.238 RESID 190 (N): HA 5.371 5.371 5.185 0.186 RESID 190 (N): CA 52.942 52.942 52.709 0.233 RESID 190 (N): CB 42.010 42.010 40.450 1.560 RESID 191 (H): N 125.920 125.920 124.907 1.013 RESID 191 (H): HA 4.436 4.436 4.771 -0.335 RESID 191 (H): CA 54.051 54.051 56.454 -2.403 RESID 191 (H): CB 28.771 28.771 31.695 -2.924 RESID 192 (R): N 125.626 125.626 123.329 2.297 RESID 192 (R): HA 5.029 5.029 4.954 0.075 RESID 192 (R): CA 55.781 55.781 56.040 -0.259 RESID 192 (R): CB 30.357 30.357 31.778 -1.421 RESID 193 (I): N 120.996 120.996 115.839 5.157 RESID 193 (I): HA 4.508 4.508 4.889 -0.381 RESID 193 (I): CA 59.286 59.286 58.563 0.723 RESID 193 (I): CB 41.468 41.468 41.139 0.329 RESID 194 (Q): N 116.823 116.823 120.347 -3.524 RESID 194 (Q): HA 4.619 4.619 4.760 -0.141 RESID 194 (Q): CA 55.862 55.862 55.564 0.298 RESID 194 (Q): CB 30.379 30.379 30.517 -0.138 RESID 195 (A): N 121.893 121.893 120.751 1.142 RESID 195 (A): HA 4.649 4.649 4.704 -0.055 RESID 195 (A): CA 50.744 50.744 51.105 -0.361 RESID 195 (A): CB 21.711 21.711 20.751 0.960 RESID 196 (L): N 122.418 122.418 120.998 1.420 RESID 196 (L): HA 3.931 3.931 4.108 -0.177 RESID 196 (L): CA 58.151 58.151 57.468 0.684 RESID 196 (L): CB 40.945 40.945 41.959 -1.014 RESID 197 (A): N 117.953 117.953 120.933 -2.980 RESID 197 (A): HA 3.933 3.933 3.882 0.051 RESID 197 (A): CA 53.997 53.997 54.857 -0.860 RESID 197 (A): CB 18.263 18.263 17.794 0.469 RESID 198 (D): N 115.994 115.994 118.817 -2.823 RESID 198 (D): HA 4.177 4.177 4.356 -0.179 RESID 198 (D): CA 55.874 55.874 56.077 -0.203 RESID 198 (D): CB 41.095 41.095 40.271 0.824 RESID 199 (I): N 120.350 120.350 119.195 1.155 RESID 199 (I): HA 3.184 3.184 3.458 -0.274 RESID 199 (I): CA 66.489 66.489 64.885 1.603 RESID 199 (I): CB 37.038 37.038 37.655 -0.617 RESID 200 (S): N 111.475 111.475 115.084 -3.609 RESID 200 (S): HA 2.845 2.845 3.307 -0.462 RESID 200 (S): CA 60.718 60.718 61.106 -0.388 RESID 200 (S): CB 60.653 60.653 61.901 -1.248 RESID 201 (R): N 119.614 119.614 120.826 -1.212 RESID 201 (R): HA 3.981 3.981 4.065 -0.084 RESID 201 (R): CA 57.621 57.621 58.525 -0.904 RESID 201 (R): CB 29.644 29.644 29.799 -0.155 RESID 202 (I): N 119.347 119.347 119.830 -0.483 RESID 202 (I): HA 3.388 3.388 3.508 -0.120 RESID 202 (I): CA 64.107 64.107 64.464 -0.357 RESID 202 (I): CB 37.519 37.519 37.386 0.133 RESID 203 (F): N 115.479 115.479 113.802 1.677 RESID 203 (F): HA 4.260 4.260 4.457 -0.197 RESID 203 (F): CA 58.686 58.686 58.368 0.318 RESID 203 (F): CB 40.070 40.070 38.475 1.595 RESID 204 (E): N 120.316 120.316 117.884 2.432 RESID 204 (E): HA 4.385 4.385 4.710 -0.325 RESID 204 (E): CA 56.706 56.706 55.708 0.998 RESID 204 (E): CB 30.363 30.363 30.297 0.066 RESID 205 (T): N 114.855 114.855 113.078 1.777 RESID 205 (T): HA 4.308 4.308 4.443 -0.135 RESID 205 (T): CA 61.673 61.673 62.899 -1.226 RESID 205 (T): CB 69.606 69.606 69.339 0.267 N HA C CA CB H RESID 3 (K): 0.765 0.204 ----- -0.431 1.264 ----- RESID 4 (T): 5.058 0.096 ----- 1.377 -0.271 ----- RESID 5 (A): 1.689 0.553 ----- -0.045 1.777 ----- RESID 6 (F): 3.142 -0.118 ----- -2.912 -2.457 ----- RESID 7 (I): 4.458 -0.630 ----- -0.945 -1.809 ----- RESID 8 (W): 1.301 -1.207 ----- 2.187 -2.274 ----- RESID 9 (D): 2.992 -0.058 ----- 0.468 -2.008 ----- RESID 10 (L): ----- ----- ----- ----- 1.781 ----- RESID 11 (D): ----- -0.585 ----- 3.342 -1.826 ----- RESID 12 (G): 6.212 ----- ----- 0.471 ----- ----- RESID 13 (T): 0.407 -0.271 ----- 1.471 -1.469 ----- RESID 14 (L): -6.793 0.085 ----- -0.983 2.111 ----- RESID 15 (L): -1.220 -0.216 ----- 0.427 1.386 ----- RESID 16 (D): -1.118 0.550 ----- -0.785 0.017 ----- RESID 17 (S): -1.561 0.385 ----- 0.072 1.235 ----- RESID 18 (Y): 1.037 0.083 ----- 3.766 -0.844 ----- RESID 19 (E): 2.208 -0.054 ----- 1.762 -0.836 ----- RESID 20 (A): 2.573 -0.405 ----- 0.768 -1.093 ----- RESID 21 (I): -1.027 -0.360 ----- -1.033 0.539 ----- RESID 22 (L): 1.876 -0.018 ----- 0.582 -1.426 ----- RESID 23 (S): 2.123 -0.161 ----- 1.439 -0.502 ----- RESID 24 (G): 0.193 ----- ----- -0.228 ----- ----- RESID 25 (I): 2.948 -0.524 ----- -0.035 -1.030 ----- RESID 26 (E): 2.663 -0.114 ----- 0.751 0.156 ----- RESID 27 (E): 0.386 -0.302 ----- 0.698 0.286 ----- RESID 28 (T): -0.421 -0.347 ----- 0.090 -0.753 ----- RESID 29 (F): 1.798 0.022 ----- -2.327 -3.456 ----- RESID 30 (A): 1.698 0.076 ----- 0.189 -0.685 ----- RESID 31 (Q): -1.053 -0.237 ----- 0.322 -1.207 ----- RESID 32 (F): -2.131 -0.143 ----- 0.334 1.193 ----- RESID 33 (S): -0.874 -0.202 ----- -0.691 -1.116 ----- RESID 34 (I): -0.535 -0.504 ----- -0.837 0.376 ----- RESID 35 (P): ----- -0.249 ----- 1.009 0.311 ----- RESID 36 (Y): -0.422 0.595 ----- -1.617 1.903 ----- RESID 37 (D): 2.692 -0.154 ----- -1.231 -0.005 ----- RESID 38 (K): 1.324 -0.229 ----- 0.176 0.882 ----- RESID 39 (E): -3.734 0.017 ----- -1.439 -0.268 ----- RESID 40 (K): 0.823 -0.050 ----- -0.537 0.146 ----- RESID 41 (V): 2.713 -0.014 ----- 0.768 0.292 ----- RESID 42 (R): -0.006 -0.385 ----- -0.039 -0.300 ----- RESID 43 (E): -3.271 -0.430 ----- -0.239 0.279 ----- RESID 44 (F): -0.831 -0.347 ----- 0.451 -0.091 ----- RESID 45 (I): -2.580 -0.275 ----- 0.696 0.556 ----- RESID 46 (F): 0.979 -0.249 ----- -0.516 -0.569 ----- RESID 47 (K): 2.112 -0.288 ----- 0.979 -1.360 ----- RESID 48 (Y): 1.895 -0.134 ----- 0.453 -2.869 ----- RESID 49 (S): -5.175 0.185 ----- 0.427 0.852 ----- RESID 50 (V): ----- 0.062 ----- -0.225 -0.310 ----- RESID 51 (Q): 1.062 0.021 ----- 0.248 -0.275 ----- RESID 52 (D): -2.863 -0.165 ----- 0.562 0.330 ----- RESID 53 (L): 0.645 0.449 ----- -0.070 -0.384 ----- RESID 54 (L): -1.235 0.126 ----- -0.760 -1.133 ----- RESID 55 (V): -1.951 0.004 ----- 0.041 0.775 ----- RESID 56 (R): 2.313 -0.107 ----- 0.690 0.703 ----- RESID 57 (V): -3.410 -0.338 ----- 1.667 -0.801 ----- RESID 58 (A): -1.215 -0.133 ----- -0.418 -0.315 ----- RESID 59 (E): -2.145 0.081 ----- -0.622 -0.101 ----- RESID 60 (D): -0.275 -0.091 ----- 0.292 0.164 ----- RESID 61 (R): -1.797 -0.076 ----- -0.719 -0.198 ----- RESID 62 (N): 2.742 0.080 ----- -0.227 -1.138 ----- RESID 63 (L): -0.495 0.048 ----- -1.732 1.957 ----- RESID 64 (D): 3.709 -0.229 ----- -0.053 -0.982 ----- RESID 65 (V): 5.511 -0.203 ----- -0.011 -0.774 ----- RESID 66 (E): 1.827 0.032 ----- -1.414 -0.287 ----- RESID 67 (V): 0.143 -0.101 ----- -0.576 -0.198 ----- RESID 68 (L): -1.964 0.073 ----- 0.039 0.948 ----- RESID 69 (N): -1.730 -0.100 ----- -0.478 0.025 ----- RESID 70 (Q): 2.460 -0.065 ----- 0.051 -0.897 ----- RESID 71 (V): 0.269 -0.147 ----- -0.166 -0.004 ----- RESID 72 (R): 2.270 -0.326 ----- 1.401 0.013 ----- RESID 73 (A): 1.018 -0.462 ----- 1.463 -1.366 ----- RESID 74 (Q): -2.616 -0.166 ----- -0.589 -0.523 ----- RESID 75 (S): -2.948 -0.434 ----- 1.842 -0.070 ----- RESID 76 (L): 4.535 -0.029 ----- 0.190 -0.338 ----- RESID 77 (A): 0.813 -0.035 ----- -0.185 0.267 ----- RESID 78 (E): -0.885 -0.490 ----- 0.182 -0.133 ----- RESID 79 (K): 2.191 -0.429 ----- 1.125 -0.813 ----- RESID 80 (N): -2.777 -0.219 ----- -1.302 -1.686 ----- RESID 81 (A): -0.120 -0.313 ----- 1.159 1.360 ----- RESID 82 (Q): 1.562 0.370 ----- -0.972 0.197 ----- RESID 83 (V): 5.799 -0.071 ----- 0.457 -0.631 ----- RESID 84 (V): -3.295 0.096 ----- -1.729 0.891 ----- RESID 85 (L): -2.212 -0.007 ----- -0.356 0.777 ----- RESID 86 (M): 4.102 0.227 ----- -1.249 -0.266 ----- RESID 87 (P): ----- 0.136 ----- -0.126 -0.190 ----- RESID 88 (G): 1.646 ----- ----- 0.457 ----- ----- RESID 89 (A): -1.424 -0.223 ----- 0.995 1.819 ----- RESID 90 (R): -2.985 -0.225 ----- 0.757 -0.204 ----- RESID 91 (E): -0.597 -0.093 ----- 0.998 -0.950 ----- RESID 92 (V): 2.726 0.392 ----- 0.185 -0.894 ----- RESID 93 (L): 1.774 0.141 ----- 0.075 0.651 ----- RESID 94 (A): -2.646 -0.303 ----- -0.051 0.184 ----- RESID 95 (W): 0.132 -0.104 ----- -0.839 -1.601 ----- RESID 96 (A): 5.263 -0.673 ----- 0.044 -0.412 ----- RESID 97 (D): -0.656 -0.091 ----- 0.439 2.038 ----- RESID 98 (E): 1.405 -0.228 ----- 0.038 -0.538 ----- RESID 99 (S): -0.162 -0.006 ----- -1.791 -0.646 ----- RESID 100 (G): 1.272 ----- ----- 0.776 ----- ----- RESID 101 (I): 0.143 -0.363 ----- 0.392 1.648 ----- RESID 102 (Q): 2.194 -0.076 ----- 0.657 2.458 ----- RESID 103 (Q): -2.376 0.847 ----- -0.691 2.678 ----- RESID 104 (F): 2.303 -0.586 ----- -0.800 -0.111 ----- RESID 105 (I): 4.109 0.009 ----- -0.957 -0.121 ----- RESID 106 (Y): -1.673 0.421 ----- 0.320 -3.517 ----- RESID 107 (T): 6.039 0.232 ----- -2.592 -0.011 ----- RESID 108 (H): ----- ----- ----- ----- 0.029 ----- RESID 109 (K): 6.179 -0.117 ----- 2.000 1.027 ----- RESID 110 (G): -1.081 ----- ----- -0.036 ----- ----- RESID 111 (N): -3.539 -0.116 ----- -0.010 -0.899 ----- RESID 112 (N): 2.118 0.076 ----- -0.296 -1.614 ----- RESID 113 (A): -2.113 -0.339 ----- 0.758 0.263 ----- RESID 114 (F): -3.694 -0.465 ----- 0.708 0.051 ----- RESID 115 (T): -3.428 -0.201 ----- -1.107 0.207 ----- RESID 116 (I): -1.097 0.076 ----- -0.881 1.298 ----- RESID 117 (L): -3.271 -0.295 ----- 0.065 0.892 ----- RESID 118 (K): -0.090 0.260 ----- -0.915 -0.009 ----- RESID 119 (D): 2.865 -0.139 ----- 0.680 -0.938 ----- RESID 120 (L): -0.830 -0.109 ----- -0.223 0.115 ----- RESID 121 (G): 1.454 ----- ----- 0.755 ----- ----- RESID 122 (V): -5.850 0.166 ----- -1.968 0.378 ----- RESID 123 (E): 0.583 -0.460 ----- -0.036 -0.400 ----- RESID 124 (S): -2.553 -0.225 ----- 0.413 -0.483 ----- RESID 125 (Y): -1.836 -0.228 ----- 1.180 -0.366 ----- RESID 126 (F): -3.979 -0.317 ----- -0.103 0.340 ----- RESID 127 (T): 3.683 -0.074 ----- 0.475 0.170 ----- RESID 128 (E): -1.992 -0.117 ----- 1.563 -0.898 ----- RESID 129 (I): 6.499 -0.727 ----- 1.325 -1.985 ----- RESID 130 (L): 1.258 0.268 ----- -0.929 -0.185 ----- RESID 131 (T): 2.869 0.472 ----- 0.084 0.439 ----- RESID 132 (S): 1.019 0.445 ----- -2.137 -0.025 ----- RESID 133 (Q): 0.749 0.265 ----- -1.930 0.821 ----- RESID 134 (S): 1.447 0.248 ----- 1.515 -0.254 ----- RESID 135 (G): -2.138 ----- ----- -0.366 ----- ----- RESID 136 (F): -0.490 0.439 ----- -0.874 1.509 ----- RESID 137 (V): 5.444 -0.231 ----- 0.859 -1.192 ----- RESID 138 (R): 2.100 -0.228 ----- 1.805 0.202 ----- RESID 140 (P): ----- -0.362 ----- 0.663 0.204 ----- RESID 141 (S): 3.615 -0.122 ----- 1.248 0.368 ----- RESID 142 (P): ----- 0.095 ----- -1.089 1.124 ----- RESID 143 (E): 3.152 -0.064 ----- 2.259 2.036 ----- RESID 144 (A): 0.189 -0.586 ----- 1.935 0.854 ----- RESID 145 (A): -7.181 -0.262 ----- 0.474 -1.017 ----- RESID 146 (T): -2.013 -0.299 ----- -0.664 -0.224 ----- RESID 147 (Y): -2.739 0.167 ----- -2.202 -0.516 ----- RESID 148 (L): 3.092 -0.131 ----- 0.743 0.872 ----- RESID 149 (L): -2.069 -0.305 ----- 0.512 0.287 ----- RESID 150 (D): -3.054 -0.055 ----- -0.945 0.686 ----- RESID 151 (K): 0.479 -0.313 ----- 0.862 0.499 ----- RESID 152 (Y): -4.681 -0.254 ----- 0.506 -2.654 ----- RESID 153 (Q): 0.810 -0.000 ----- -0.382 -0.570 ----- RESID 154 (L): -1.773 -0.278 ----- -0.669 -1.157 ----- RESID 155 (N): 0.268 -0.004 ----- -1.134 0.006 ----- RESID 156 (S): 6.871 -0.410 ----- 1.701 -1.202 ----- RESID 157 (D): -2.774 -0.010 ----- 0.126 -0.434 ----- RESID 158 (N): -0.704 0.120 ----- -1.217 1.250 ----- RESID 159 (T): 1.836 -0.093 ----- 1.970 -1.208 ----- RESID 160 (Y): -1.475 -0.413 ----- -1.460 0.086 ----- RESID 161 (Y): -0.614 0.656 ----- 0.338 -0.668 ----- RESID 162 (I): 9.455 0.471 ----- -0.217 -2.359 ----- RESID 163 (G): -3.387 ----- ----- 0.107 ----- ----- RESID 164 (D): -6.764 0.660 ----- -2.057 1.611 ----- RESID 165 (R): -1.177 0.417 ----- -0.539 2.067 ----- RESID 166 (T): 5.042 -0.699 ----- 3.566 -1.231 ----- RESID 167 (L): -1.006 0.013 ----- 0.134 0.081 ----- RESID 168 (D): 0.085 -0.419 ----- -0.736 0.491 ----- RESID 169 (V): 0.079 -0.244 ----- 2.905 -0.701 ----- RESID 170 (E): -3.862 -0.089 ----- -1.171 -0.505 ----- RESID 171 (F): 2.459 0.110 ----- -0.759 1.096 ----- RESID 172 (A): 0.658 0.013 ----- -0.366 0.771 ----- RESID 173 (Q): 0.397 -0.356 ----- 0.785 -0.530 ----- RESID 174 (N): 1.800 -0.281 ----- -0.824 -1.903 ----- RESID 175 (S): 0.374 -0.443 ----- -1.000 -1.203 ----- RESID 176 (G): -0.134 ----- ----- 0.086 ----- ----- RESID 177 (I): -1.780 0.043 ----- 0.157 -1.722 ----- RESID 178 (Q): 0.805 -0.572 ----- 0.649 -0.012 ----- RESID 179 (S): -1.442 0.232 ----- -2.041 -1.643 ----- RESID 180 (I): 7.391 0.050 ----- 0.602 0.025 ----- RESID 181 (N): 2.213 0.516 ----- 0.485 3.599 ----- RESID 182 (F): 7.315 0.393 ----- -1.331 0.600 ----- RESID 183 (L): 8.846 -0.358 ----- 1.333 -1.679 ----- RESID 184 (E): -3.715 -0.331 ----- -1.025 0.463 ----- RESID 185 (S): -0.162 -0.146 ----- -1.090 -0.041 ----- RESID 186 (T): -0.789 -0.321 ----- -0.371 0.635 ----- RESID 187 (Y): 1.837 -0.146 ----- -0.611 -3.977 ----- RESID 188 (E): 9.376 -0.144 ----- 0.797 -0.519 ----- RESID 189 (G): ----- ----- ----- 0.978 ----- ----- RESID 190 (N): -2.238 0.186 ----- 0.233 1.560 ----- RESID 191 (H): 1.013 -0.335 ----- -2.403 -2.924 ----- RESID 192 (R): 2.297 0.075 ----- -0.259 -1.421 ----- RESID 193 (I): 5.157 -0.381 ----- 0.723 0.329 ----- RESID 194 (Q): -3.524 -0.141 ----- 0.298 -0.138 ----- RESID 195 (A): 1.142 -0.055 ----- -0.361 0.960 ----- RESID 196 (L): 1.420 -0.177 ----- 0.684 -1.014 ----- RESID 197 (A): -2.980 0.051 ----- -0.860 0.469 ----- RESID 198 (D): -2.823 -0.179 ----- -0.203 0.824 ----- RESID 199 (I): 1.155 -0.274 ----- 1.603 -0.617 ----- RESID 200 (S): -3.609 -0.462 ----- -0.388 -1.248 ----- RESID 201 (R): -1.212 -0.084 ----- -0.904 -0.155 ----- RESID 202 (I): -0.483 -0.120 ----- -0.357 0.133 ----- RESID 203 (F): 1.677 -0.197 ----- 0.318 1.595 ----- RESID 204 (E): 2.432 -0.325 ----- 0.998 0.066 ----- RESID 205 (T): 1.777 -0.135 ----- -1.226 0.267 ----- DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 194 Average Difference: -0.399 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 202 Average Difference: 0.098 +/- 0.306 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: 1.104 ppm Count: 201 Average Difference: -0.039 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 193 Average Difference: 0.142 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm