REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2l5y_1_A DATA FIRST_RESID -5 DATA SEQUENCE GSHMASXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXTEE DRFSLEALQT IHKQMDDDKD GGIEVEESDE DATA SEQUENCE FIREDMKYKD ATNKHSHLHR EDKHITIEDL WKRWKTSEVH NWTLEDTLQW DATA SEQUENCE LIEFVELPQY EKNFRDNNVK GTTLPRIAVH EPSFMISQLK ISDRSHRQKL DATA SEQUENCE QLKALDVVLF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.989 3.960 0.048 0.000 0.244 -5 G C 0.000 174.917 174.900 0.028 0.000 0.946 -5 G CA 0.000 45.118 45.100 0.030 0.000 0.502 -4 S N -1.502 114.225 115.700 0.045 0.000 2.355 -4 S HA -0.174 4.308 4.470 0.020 0.000 0.222 -4 S C 0.239 174.875 174.600 0.061 0.000 1.031 -4 S CA 0.821 59.046 58.200 0.042 0.000 0.993 -4 S CB 0.127 63.355 63.200 0.046 0.000 0.859 -4 S HN -0.078 8.262 8.310 0.050 0.000 0.453 -3 H N 3.445 122.513 119.070 -0.004 0.000 2.878 -3 H HA -0.016 4.535 4.556 -0.007 0.000 0.290 -3 H C -1.597 173.729 175.328 -0.005 0.000 1.065 -3 H CA 0.061 56.107 56.048 -0.003 0.000 1.477 -3 H CB 0.377 30.142 29.762 0.004 0.000 1.484 -3 H HN -0.334 8.055 8.280 0.182 0.000 0.504 -2 M N 6.634 126.032 119.600 -0.335 0.000 2.197 -2 M HA 0.152 4.541 4.480 -0.151 0.000 0.301 -2 M C -1.867 174.240 176.300 -0.321 0.000 0.987 -2 M CA -1.112 54.047 55.300 -0.235 0.000 0.921 -2 M CB 2.259 34.787 32.600 -0.120 0.000 1.569 -2 M HN 0.152 8.206 8.290 -0.394 0.000 0.431 -1 A N 7.448 130.126 122.820 -0.235 0.000 2.395 -1 A HA 0.117 4.305 4.320 -0.221 0.000 0.286 -1 A C -0.466 177.049 177.584 -0.114 0.000 1.193 -1 A CA -0.447 51.486 52.037 -0.173 0.000 0.852 -1 A CB 0.156 19.099 19.000 -0.096 0.000 1.118 -1 A HN 0.409 8.463 8.150 -0.160 0.000 0.524 63 E N 2.695 122.869 120.200 -0.043 0.000 2.110 63 E HA -0.438 3.737 4.350 -0.291 0.000 0.193 63 E C 1.177 177.721 176.600 -0.094 0.000 0.988 63 E CA 3.050 59.359 56.400 -0.152 0.000 0.804 63 E CB 0.053 29.732 29.700 -0.035 0.000 0.745 63 E HN 0.462 8.819 8.360 -0.005 0.000 0.458 64 E N -2.354 117.906 120.200 0.099 0.000 2.085 64 E HA -0.374 4.171 4.350 0.326 0.000 0.194 64 E C 1.650 178.362 176.600 0.186 0.000 0.994 64 E CA 3.234 59.749 56.400 0.192 0.000 0.801 64 E CB -0.845 28.943 29.700 0.147 0.000 0.743 64 E HN 0.405 8.810 8.360 0.087 0.007 0.453 65 D N -1.408 119.073 120.400 0.135 0.000 2.183 65 D HA -0.249 4.587 4.640 0.326 0.000 0.203 65 D C 1.948 178.319 176.300 0.119 0.000 0.969 65 D CA 2.479 56.589 54.000 0.184 0.000 0.842 65 D CB -0.705 40.168 40.800 0.121 0.000 0.957 65 D HN -0.691 7.730 8.370 0.084 0.000 0.484 66 R N 0.528 121.012 120.500 -0.027 0.000 2.081 66 R HA -0.289 4.234 4.340 -0.012 -0.189 0.235 66 R C 1.407 177.667 176.300 -0.066 0.000 1.131 66 R CA 2.792 58.823 56.100 -0.114 0.000 0.960 66 R CB -0.136 29.973 30.300 -0.319 0.000 0.856 66 R HN -0.359 7.796 8.270 -0.066 0.075 0.436 67 F N -3.471 116.538 119.950 0.099 0.000 2.118 67 F HA -0.108 4.471 4.527 0.087 0.000 0.293 67 F C 2.213 178.048 175.800 0.057 0.000 1.102 67 F CA 2.581 60.626 58.000 0.075 0.000 1.247 67 F CB 0.065 39.092 39.000 0.044 0.000 1.017 67 F HN -0.243 7.904 8.300 -0.084 0.103 0.475 68 S N -0.062 115.785 115.700 0.244 0.000 2.348 68 S HA 0.012 4.702 4.470 0.009 -0.215 0.219 68 S C 2.231 176.933 174.600 0.171 0.000 1.033 68 S CA 3.343 61.590 58.200 0.079 0.000 0.974 68 S CB 0.219 63.376 63.200 -0.073 0.000 0.868 68 S HN 0.578 8.940 8.310 0.273 0.111 0.459 69 L N 2.855 124.332 121.223 0.423 0.000 2.072 69 L HA -0.218 4.695 4.340 0.955 0.000 0.205 69 L C 1.200 178.276 176.870 0.344 0.000 1.079 69 L CA 2.824 58.012 54.840 0.580 0.000 0.752 69 L CB -0.260 42.074 42.059 0.457 0.000 0.906 69 L HN 0.011 8.349 8.230 0.384 0.122 0.436 70 E N -0.885 119.466 120.200 0.251 0.000 2.106 70 E HA -0.418 4.064 4.350 0.220 0.000 0.192 70 E C 2.244 178.944 176.600 0.167 0.000 0.984 70 E CA 3.328 59.850 56.400 0.205 0.000 0.806 70 E CB -0.343 29.466 29.700 0.181 0.000 0.750 70 E HN 0.048 8.548 8.360 0.233 0.000 0.458 71 A N 0.553 123.468 122.820 0.158 0.000 1.877 71 A HA -0.221 4.155 4.320 0.093 0.000 0.216 71 A C 2.059 179.710 177.584 0.111 0.000 1.186 71 A CA 3.294 55.398 52.037 0.112 0.000 0.620 71 A CB -0.775 18.280 19.000 0.092 0.000 0.822 71 A HN -0.081 8.175 8.150 0.176 0.000 0.443 72 L N -2.784 118.525 121.223 0.144 0.000 2.093 72 L HA -0.425 4.027 4.340 0.187 0.000 0.208 72 L C 2.294 179.291 176.870 0.212 0.000 1.085 72 L CA 2.735 57.688 54.840 0.190 0.000 0.755 72 L CB -0.565 41.607 42.059 0.188 0.000 0.904 72 L HN -0.089 8.229 8.230 0.147 0.000 0.435 73 Q N 0.179 120.102 119.800 0.205 0.000 2.079 73 Q HA -0.322 4.137 4.340 0.199 0.000 0.200 73 Q C 2.601 178.683 176.000 0.136 0.000 0.974 73 Q CA 3.621 59.533 55.803 0.181 0.000 0.840 73 Q CB 0.108 28.945 28.738 0.164 0.000 0.898 73 Q HN 0.656 8.872 8.270 0.224 0.187 0.430 74 T N 2.230 116.840 114.554 0.093 0.000 2.737 74 T HA -0.333 4.041 4.350 0.040 0.000 0.265 74 T C 1.969 176.625 174.700 -0.073 0.000 1.038 74 T CA 5.342 67.462 62.100 0.033 0.000 1.144 74 T CB 0.008 68.898 68.868 0.037 0.000 0.866 74 T HN -0.008 8.195 8.240 0.112 0.104 0.434 75 I N -1.491 119.040 120.570 -0.065 0.000 2.315 75 I HA -0.417 3.410 4.170 -0.572 0.000 0.248 75 I C 1.080 177.114 176.117 -0.139 0.000 1.117 75 I CA 3.943 65.114 61.300 -0.216 0.000 1.404 75 I CB -0.640 37.347 38.000 -0.022 0.000 1.071 75 I HN -0.228 7.995 8.210 0.022 0.000 0.419 76 H N 2.596 121.642 119.070 -0.040 0.000 2.353 76 H HA -0.463 4.108 4.556 0.024 0.000 0.300 76 H C 1.579 176.878 175.328 -0.049 0.000 1.090 76 H CA 4.867 60.914 56.048 -0.001 0.000 1.327 76 H CB 0.712 30.507 29.762 0.054 0.000 1.383 76 H HN 0.265 8.554 8.280 0.190 0.105 0.508 77 K N 0.370 120.714 120.400 -0.094 0.000 2.148 77 K HA -0.190 4.218 4.320 -0.197 -0.206 0.204 77 K C 2.662 179.143 176.600 -0.200 0.000 1.050 77 K CA 2.041 58.242 56.287 -0.143 0.000 0.942 77 K CB -0.685 31.792 32.500 -0.038 0.000 0.724 77 K HN 0.249 8.338 8.250 0.031 0.180 0.446 78 Q N -2.534 117.090 119.800 -0.293 0.000 2.119 78 Q HA -0.209 4.007 4.340 -0.208 0.000 0.201 78 Q C 1.820 177.655 176.000 -0.275 0.000 0.972 78 Q CA 2.184 57.757 55.803 -0.383 0.000 0.847 78 Q CB -0.191 28.004 28.738 -0.904 0.000 0.903 78 Q HN -0.147 7.831 8.270 -0.308 0.107 0.433 79 M N -3.580 115.860 119.600 -0.267 0.000 2.171 79 M HA -0.151 4.302 4.480 -0.044 0.000 0.260 79 M C 0.649 176.852 176.300 -0.162 0.000 1.087 79 M CA 2.792 58.019 55.300 -0.123 0.000 1.154 79 M CB 1.366 33.945 32.600 -0.034 0.000 1.331 79 M HN -0.375 7.721 8.290 -0.323 0.000 0.431 80 D N -0.880 119.343 120.400 -0.294 0.000 2.483 80 D HA 0.103 4.970 4.640 -0.195 -0.344 0.220 80 D C -0.213 175.928 176.300 -0.264 0.000 1.173 80 D CA -1.064 52.740 54.000 -0.326 0.000 0.964 80 D CB -0.579 39.832 40.800 -0.649 0.000 1.046 80 D HN 0.091 8.105 8.370 -0.398 0.117 0.517 81 D N 6.744 127.054 120.400 -0.149 0.000 2.178 81 D HA -0.091 4.745 4.640 -0.111 -0.263 0.202 81 D C 0.711 176.966 176.300 -0.075 0.000 0.974 81 D CA 2.265 56.205 54.000 -0.100 0.000 0.841 81 D CB 0.759 41.522 40.800 -0.062 0.000 0.953 81 D HN 0.074 8.642 8.370 -0.124 -0.273 0.478 82 D N -4.077 116.283 120.400 -0.066 0.000 2.348 82 D HA -0.057 4.568 4.640 -0.026 0.000 0.211 82 D C -0.773 175.515 176.300 -0.020 0.000 0.998 82 D CA 0.365 54.345 54.000 -0.033 0.000 0.873 82 D CB -0.263 40.529 40.800 -0.014 0.000 0.925 82 D HN -0.637 7.891 8.370 -0.075 -0.203 0.524 83 K N -5.029 115.334 120.400 -0.062 0.000 3.071 83 K HA -0.328 4.082 4.320 -0.123 -0.164 0.262 83 K C -0.657 176.015 176.600 0.119 0.000 0.977 83 K CA 1.037 57.340 56.287 0.026 0.000 0.721 83 K CB -2.866 29.701 32.500 0.110 0.000 1.293 83 K HN -0.554 7.530 8.250 -0.140 0.083 0.475 84 D N -3.243 117.199 120.400 0.069 0.000 2.363 84 D HA -0.153 4.521 4.640 0.056 0.000 0.220 84 D C 0.943 177.303 176.300 0.100 0.000 0.994 84 D CA 0.500 54.542 54.000 0.070 0.000 0.890 84 D CB 0.705 41.534 40.800 0.048 0.000 0.906 84 D HN -0.445 8.214 8.370 0.023 -0.275 0.530 85 G N -0.553 108.349 108.800 0.170 0.000 2.181 85 G HA2 -0.242 3.844 3.960 0.210 0.000 0.152 85 G HA3 -0.242 3.776 3.960 0.098 0.000 0.152 85 G C -1.690 173.321 174.900 0.185 0.000 1.026 85 G CA -0.273 44.930 45.100 0.171 0.000 0.699 85 G HN 0.278 8.941 8.290 0.196 -0.256 0.497 86 G N -1.378 107.559 108.800 0.230 0.000 2.020 86 G HA2 0.193 4.301 3.960 0.232 0.000 0.304 86 G HA3 0.193 4.328 3.960 0.290 0.000 0.304 86 G C -1.987 172.997 174.900 0.139 0.000 1.500 86 G CA 0.471 45.711 45.100 0.233 0.000 1.120 86 G HN 0.097 8.966 8.290 0.226 -0.443 0.555 87 I N 5.279 125.912 120.570 0.104 0.000 2.421 87 I HA -0.177 3.952 4.170 -0.069 0.000 0.291 87 I C -0.215 175.830 176.117 -0.119 0.000 1.089 87 I CA 0.571 61.875 61.300 0.006 0.000 1.354 87 I CB 0.226 38.301 38.000 0.125 0.000 1.413 87 I HN 0.553 8.801 8.210 0.181 0.070 0.513 88 E N 8.440 128.510 120.200 -0.217 0.000 2.338 88 E HA 0.007 3.809 4.350 -0.912 0.000 0.272 88 E C -0.035 176.399 176.600 -0.276 0.000 1.029 88 E CA -0.342 55.808 56.400 -0.416 0.000 0.872 88 E CB 0.773 30.339 29.700 -0.222 0.000 1.015 88 E HN -0.377 8.117 8.360 -0.135 -0.215 0.417 89 V N 5.767 125.507 119.914 -0.291 0.000 2.469 89 V HA -0.458 3.445 4.120 -0.361 0.000 0.251 89 V C 1.328 177.241 176.094 -0.301 0.000 1.064 89 V CA 4.098 66.231 62.300 -0.279 0.000 1.066 89 V CB 0.361 32.078 31.823 -0.177 0.000 0.667 89 V HN 0.751 8.720 8.190 -0.369 0.000 0.461 90 E N -1.901 118.171 120.200 -0.214 0.000 2.152 90 E HA -0.241 3.982 4.350 -0.212 0.000 0.192 90 E C 2.369 178.884 176.600 -0.140 0.000 0.983 90 E CA 3.268 59.565 56.400 -0.172 0.000 0.818 90 E CB -0.554 29.080 29.700 -0.109 0.000 0.758 90 E HN 0.342 8.568 8.360 -0.189 0.020 0.467 91 E N -0.772 119.350 120.200 -0.129 0.000 2.047 91 E HA -0.326 3.982 4.350 -0.070 0.000 0.191 91 E C 2.116 178.668 176.600 -0.081 0.000 0.987 91 E CA 2.768 59.112 56.400 -0.093 0.000 0.799 91 E CB -0.224 29.419 29.700 -0.094 0.000 0.752 91 E HN -0.776 7.399 8.360 -0.145 0.098 0.449 92 S N -0.901 114.725 115.700 -0.123 0.000 2.370 92 S HA -0.403 4.070 4.470 0.005 0.000 0.226 92 S C 1.223 175.785 174.600 -0.063 0.000 1.033 92 S CA 3.470 61.615 58.200 -0.092 0.000 1.011 92 S CB -0.172 62.859 63.200 -0.281 0.000 0.852 92 S HN 0.207 8.417 8.310 -0.167 0.000 0.457 93 D N 1.051 121.350 120.400 -0.167 0.000 2.133 93 D HA -0.364 4.186 4.640 -0.151 0.000 0.195 93 D C 1.708 177.980 176.300 -0.048 0.000 0.997 93 D CA 3.777 57.684 54.000 -0.155 0.000 0.840 93 D CB 0.034 40.691 40.800 -0.238 0.000 0.947 93 D HN -0.337 7.877 8.370 -0.232 0.017 0.452 94 E N -1.328 118.860 120.200 -0.020 0.000 2.085 94 E HA -0.322 4.024 4.350 -0.007 0.000 0.194 94 E C 1.846 178.492 176.600 0.077 0.000 0.994 94 E CA 2.597 59.009 56.400 0.019 0.000 0.801 94 E CB -0.105 29.610 29.700 0.026 0.000 0.743 94 E HN -0.645 7.679 8.360 -0.040 0.012 0.453 95 F N -1.965 117.960 119.950 -0.041 0.000 2.293 95 F HA -0.174 4.341 4.527 -0.021 0.000 0.297 95 F C 1.480 177.265 175.800 -0.026 0.000 1.089 95 F CA 2.220 60.207 58.000 -0.022 0.000 1.377 95 F CB 0.636 39.636 39.000 -0.000 0.000 1.051 95 F HN -0.732 7.691 8.300 0.206 0.000 0.511 96 I N -0.382 120.178 120.570 -0.018 0.000 2.252 96 I HA -0.502 3.582 4.170 -0.144 0.000 0.245 96 I C 1.789 177.819 176.117 -0.146 0.000 1.102 96 I CA 2.009 63.262 61.300 -0.078 0.000 1.385 96 I CB -1.511 36.521 38.000 0.053 0.000 1.064 96 I HN 0.015 8.196 8.210 0.082 0.079 0.414 97 R N -3.390 117.047 120.500 -0.105 0.000 2.261 97 R HA -0.350 3.937 4.340 -0.088 0.000 0.236 97 R C 0.936 177.115 176.300 -0.200 0.000 1.141 97 R CA 2.385 58.418 56.100 -0.113 0.000 1.001 97 R CB -0.704 29.556 30.300 -0.066 0.000 0.866 97 R HN 0.209 8.443 8.270 -0.061 0.000 0.468 98 E N -3.445 116.572 120.200 -0.306 0.000 3.441 98 E HA 0.101 4.176 4.350 -0.458 0.000 0.195 98 E C 1.120 177.242 176.600 -0.797 0.000 1.172 98 E CA 0.958 57.078 56.400 -0.467 0.000 1.457 98 E CB 1.287 30.808 29.700 -0.298 0.000 1.388 98 E HN -0.769 7.353 8.360 -0.311 0.051 0.551 99 D N 0.218 120.238 120.400 -0.634 0.000 2.123 99 D HA -0.234 4.187 4.640 -0.365 0.000 0.196 99 D C 1.598 177.650 176.300 -0.413 0.000 0.992 99 D CA 3.235 56.902 54.000 -0.555 0.000 0.833 99 D CB 0.149 40.457 40.800 -0.819 0.000 0.954 99 D HN -0.375 7.659 8.370 -0.559 0.000 0.455 100 M N -2.473 116.884 119.600 -0.404 0.000 2.476 100 M HA 0.013 4.425 4.480 -0.113 0.000 0.262 100 M C 1.806 178.005 176.300 -0.168 0.000 1.111 100 M CA 0.388 55.573 55.300 -0.193 0.000 1.127 100 M CB 0.071 32.613 32.600 -0.098 0.000 1.376 100 M HN -0.683 7.317 8.290 -0.483 0.000 0.465 101 K N 1.994 122.222 120.400 -0.287 0.000 2.160 101 K HA -0.340 4.013 4.320 -0.124 -0.107 0.206 101 K C 2.201 178.711 176.600 -0.149 0.000 1.047 101 K CA 3.051 59.203 56.287 -0.226 0.000 0.930 101 K CB -0.336 31.984 32.500 -0.301 0.000 0.720 101 K HN -0.122 7.780 8.250 -0.378 0.122 0.450 102 Y N -4.208 116.061 120.300 -0.052 0.000 2.446 102 Y HA -0.261 4.269 4.550 -0.035 0.000 0.287 102 Y C 1.240 177.119 175.900 -0.034 0.000 1.159 102 Y CA 1.716 59.791 58.100 -0.041 0.000 1.297 102 Y CB -0.605 37.829 38.460 -0.043 0.000 0.974 102 Y HN -0.429 7.434 8.280 -0.676 0.012 0.557 103 K N -4.670 115.778 120.400 0.080 0.000 2.625 103 K HA 0.120 4.462 4.320 0.037 0.000 0.202 103 K C -0.776 175.819 176.600 -0.008 0.000 1.412 103 K CA 0.229 56.535 56.287 0.033 0.000 0.989 103 K CB 3.106 35.622 32.500 0.027 0.000 1.682 103 K HN -0.151 7.899 8.250 0.026 0.216 0.496 104 D N -2.729 117.659 120.400 -0.020 0.000 2.857 104 D HA 0.155 4.787 4.640 -0.014 0.000 0.227 104 D C -1.586 174.712 176.300 -0.003 0.000 1.192 104 D CA -0.807 53.184 54.000 -0.015 0.000 0.857 104 D CB 3.328 44.115 40.800 -0.021 0.000 1.645 104 D HN -0.037 8.199 8.370 -0.024 0.120 0.482 105 A N 2.926 125.752 122.820 0.011 0.000 2.018 105 A HA 0.186 4.517 4.320 0.019 0.000 0.201 105 A C 0.419 178.052 177.584 0.081 0.000 1.892 105 A CA 1.447 53.502 52.037 0.029 0.000 0.962 105 A CB 0.919 19.923 19.000 0.007 0.000 1.195 105 A HN 0.264 8.419 8.150 0.009 0.000 0.615 106 T N 0.133 114.702 114.554 0.025 0.000 3.035 106 T HA 0.010 4.367 4.350 0.011 0.000 0.259 106 T C 2.029 176.510 174.700 -0.366 0.000 1.078 106 T CA 2.167 64.198 62.100 -0.115 0.000 1.132 106 T CB -0.053 68.800 68.868 -0.024 0.000 0.900 106 T HN -0.207 8.043 8.240 0.016 0.000 0.480 107 N N 2.125 120.769 118.700 -0.094 0.000 2.270 107 N HA -0.249 4.462 4.740 -0.048 0.000 0.181 107 N C 1.567 177.174 175.510 0.161 0.000 1.016 107 N CA 3.239 56.298 53.050 0.015 0.000 0.870 107 N CB -0.040 38.501 38.487 0.090 0.000 0.979 107 N HN -0.249 8.249 8.380 -0.024 -0.133 0.431 108 K N -0.675 119.851 120.400 0.210 0.000 2.044 108 K HA -0.378 4.365 4.320 0.705 0.000 0.210 108 K C 1.696 178.492 176.600 0.327 0.000 1.049 108 K CA 3.211 59.734 56.287 0.394 0.000 0.927 108 K CB -0.234 32.457 32.500 0.318 0.000 0.713 108 K HN 0.187 8.846 8.250 0.130 -0.331 0.443 109 H N -5.112 114.081 119.070 0.204 0.000 2.436 109 H HA 0.122 4.920 4.556 0.404 0.000 0.294 109 H C 2.601 178.055 175.328 0.211 0.000 1.048 109 H CA 2.182 58.333 56.048 0.171 0.000 1.353 109 H CB -0.740 28.958 29.762 -0.107 0.000 1.414 109 H HN -0.594 7.725 8.280 0.064 0.000 0.536 110 S N 0.501 116.109 115.700 -0.153 0.000 2.399 110 S HA -0.309 4.185 4.470 0.040 0.000 0.231 110 S C 0.715 175.367 174.600 0.085 0.000 1.022 110 S CA 4.215 62.398 58.200 -0.028 0.000 0.983 110 S CB -0.178 62.959 63.200 -0.105 0.000 0.803 110 S HN -0.215 7.743 8.310 -0.477 0.066 0.480 111 H N 0.800 119.888 119.070 0.029 0.000 2.317 111 H HA -0.120 4.432 4.556 -0.006 0.000 0.304 111 H C 1.607 176.890 175.328 -0.075 0.000 1.067 111 H CA 2.998 59.024 56.048 -0.037 0.000 1.352 111 H CB 0.873 30.553 29.762 -0.137 0.000 1.398 111 H HN -0.082 8.319 8.280 0.227 0.015 0.510 112 L N -1.912 119.356 121.223 0.074 0.000 2.102 112 L HA -0.119 4.171 4.340 -0.083 0.000 0.202 112 L C 0.599 177.437 176.870 -0.054 0.000 1.076 112 L CA 1.609 56.438 54.840 -0.017 0.000 0.761 112 L CB 0.901 42.968 42.059 0.013 0.000 0.921 112 L HN -0.823 7.512 8.230 0.175 0.000 0.444 113 H N -3.054 116.059 119.070 0.070 0.000 2.567 113 H HA 0.296 5.071 4.556 0.054 -0.186 0.294 113 H C 0.067 175.435 175.328 0.067 0.000 1.050 113 H CA -0.695 55.399 56.048 0.078 0.000 1.168 113 H CB -0.530 29.303 29.762 0.119 0.000 1.422 113 H HN -0.169 8.252 8.280 0.416 0.109 0.562 114 R N -2.869 117.695 120.500 0.106 0.000 2.249 114 R HA -0.236 4.152 4.340 0.080 0.000 0.230 114 R C 0.186 176.513 176.300 0.045 0.000 1.121 114 R CA 1.694 57.826 56.100 0.052 0.000 0.997 114 R CB -0.924 29.357 30.300 -0.031 0.000 0.867 114 R HN -0.055 8.117 8.270 0.063 0.136 0.465 115 E N -3.583 116.643 120.200 0.043 0.000 2.186 115 E HA -0.021 4.361 4.350 0.053 0.000 0.244 115 E C -1.514 175.113 176.600 0.044 0.000 1.089 115 E CA 0.572 56.995 56.400 0.037 0.000 1.667 115 E CB 1.600 31.303 29.700 0.005 0.000 3.574 115 E HN -0.379 7.919 8.360 0.046 0.090 1.014 116 D N 2.912 123.314 120.400 0.004 0.000 2.551 116 D HA 0.053 4.698 4.640 0.008 0.000 0.223 116 D C 0.263 176.555 176.300 -0.013 0.000 1.144 116 D CA 0.877 54.865 54.000 -0.021 0.000 1.025 116 D CB -1.445 39.299 40.800 -0.093 0.000 1.085 116 D HN 0.127 8.485 8.370 -0.020 0.000 0.506 117 K N 0.628 121.094 120.400 0.111 0.000 2.020 117 K HA -0.028 4.496 4.320 0.339 0.000 0.206 117 K C 0.234 176.930 176.600 0.160 0.000 1.038 117 K CA 1.744 58.151 56.287 0.199 0.000 0.947 117 K CB 0.970 33.563 32.500 0.156 0.000 0.744 117 K HN -0.283 8.005 8.250 0.135 0.043 0.442 118 H N -0.810 118.316 119.070 0.093 0.000 3.291 118 H HA -0.095 4.722 4.556 0.109 -0.196 0.256 118 H C -0.375 174.981 175.328 0.045 0.000 1.315 118 H CA -0.002 56.092 56.048 0.076 0.000 1.521 118 H CB -1.827 27.963 29.762 0.046 0.000 1.621 118 H HN -0.059 8.457 8.280 0.394 0.000 0.498 119 I N 5.664 126.313 120.570 0.131 0.000 2.321 119 I HA 0.069 4.246 4.170 0.011 0.000 0.291 119 I C -0.097 176.108 176.117 0.146 0.000 0.998 119 I CA -0.776 60.564 61.300 0.067 0.000 1.227 119 I CB 1.158 39.158 38.000 0.000 0.000 1.368 119 I HN -0.289 8.039 8.210 0.141 -0.033 0.466 120 T N 9.170 123.761 114.554 0.062 0.000 2.882 120 T HA 0.164 4.612 4.350 0.200 0.022 0.287 120 T C 1.122 175.691 174.700 -0.219 0.000 1.014 120 T CA -0.408 61.713 62.100 0.035 0.000 1.049 120 T CB 1.132 69.987 68.868 -0.021 0.000 1.001 120 T HN 0.425 8.667 8.240 0.002 0.000 0.525 121 I N 4.058 124.228 120.570 -0.666 0.000 2.185 121 I HA -0.474 2.936 4.170 -1.266 0.000 0.246 121 I C 0.783 176.734 176.117 -0.278 0.000 1.088 121 I CA 2.975 63.755 61.300 -0.867 0.000 1.347 121 I CB 0.061 37.650 38.000 -0.685 0.000 1.041 121 I HN 0.449 8.337 8.210 -0.537 0.000 0.415 122 E N -4.627 115.447 120.200 -0.209 0.000 2.216 122 E HA -0.270 3.985 4.350 -0.157 0.000 0.192 122 E C 1.933 178.473 176.600 -0.100 0.000 0.988 122 E CA 2.672 58.985 56.400 -0.145 0.000 0.834 122 E CB -1.115 28.490 29.700 -0.158 0.000 0.772 122 E HN 0.336 8.546 8.360 -0.220 0.018 0.479 123 D N 1.112 121.423 120.400 -0.149 0.000 2.144 123 D HA -0.179 4.354 4.640 -0.178 0.000 0.200 123 D C 2.046 178.141 176.300 -0.340 0.000 0.978 123 D CA 2.994 56.875 54.000 -0.198 0.000 0.833 123 D CB 0.131 40.831 40.800 -0.166 0.000 0.961 123 D HN -0.358 7.739 8.370 -0.158 0.179 0.470 124 L N -1.187 119.841 121.223 -0.324 0.000 2.012 124 L HA -0.321 3.345 4.340 -1.122 0.000 0.210 124 L C 1.985 178.430 176.870 -0.708 0.000 1.073 124 L CA 3.445 57.911 54.840 -0.624 0.000 0.748 124 L CB -1.375 40.622 42.059 -0.103 0.000 0.891 124 L HN -0.531 7.572 8.230 -0.200 0.007 0.431 125 W N -1.555 119.502 121.300 -0.404 0.000 2.315 125 W HA -0.519 4.014 4.660 -0.212 0.000 0.323 125 W C 1.986 178.299 176.519 -0.344 0.000 1.233 125 W CA 4.600 61.771 57.345 -0.290 0.000 1.267 125 W CB -0.528 28.816 29.460 -0.194 0.000 1.160 125 W HN -0.720 7.545 8.180 0.141 0.000 0.474 126 K N -2.634 117.717 120.400 -0.081 0.000 2.097 126 K HA -0.359 3.908 4.320 -0.088 0.000 0.205 126 K C 2.707 179.140 176.600 -0.278 0.000 1.050 126 K CA 3.114 59.312 56.287 -0.148 0.000 0.938 126 K CB -0.730 31.697 32.500 -0.121 0.000 0.718 126 K HN -0.202 8.027 8.250 -0.036 0.000 0.442 127 R N 0.894 121.087 120.500 -0.511 0.000 2.080 127 R HA -0.164 3.926 4.340 -0.416 0.000 0.236 127 R C 2.605 178.673 176.300 -0.386 0.000 1.137 127 R CA 3.016 58.718 56.100 -0.664 0.000 0.943 127 R CB -0.546 28.909 30.300 -1.409 0.000 0.846 127 R HN 0.211 7.935 8.270 -0.568 0.205 0.431 128 W N -2.612 118.562 121.300 -0.210 0.000 2.518 128 W HA -0.208 4.303 4.660 -0.248 0.000 0.273 128 W C 2.649 178.964 176.519 -0.340 0.000 1.247 128 W CA 0.694 57.868 57.345 -0.284 0.000 1.288 128 W CB -0.358 28.903 29.460 -0.331 0.000 1.107 128 W HN 0.571 8.163 8.180 -0.980 0.000 0.586 129 K N 1.901 122.157 120.400 -0.241 0.000 2.103 129 K HA -0.288 3.716 4.320 -0.526 0.000 0.207 129 K C 1.410 177.953 176.600 -0.096 0.000 1.048 129 K CA 2.802 58.920 56.287 -0.281 0.000 0.930 129 K CB 0.070 32.446 32.500 -0.207 0.000 0.716 129 K HN -0.112 7.971 8.250 -0.280 0.000 0.444 130 T N -4.715 109.788 114.554 -0.085 0.000 3.206 130 T HA 0.111 4.444 4.350 -0.030 0.000 0.253 130 T C 0.071 174.755 174.700 -0.027 0.000 1.042 130 T CA -0.573 61.498 62.100 -0.048 0.000 0.931 130 T CB -0.470 68.361 68.868 -0.062 0.000 1.029 130 T HN -0.307 7.751 8.240 -0.122 0.108 0.564 131 S N 1.759 117.447 115.700 -0.020 0.000 2.578 131 S HA 0.214 4.674 4.470 -0.017 0.000 0.301 131 S C 0.635 175.144 174.600 -0.153 0.000 1.091 131 S CA -1.454 56.726 58.200 -0.034 0.000 1.032 131 S CB 2.948 66.184 63.200 0.061 0.000 1.064 131 S HN -0.496 7.589 8.310 -0.024 0.211 0.508 132 E N 4.899 124.976 120.200 -0.205 0.000 2.160 132 E HA -0.410 3.844 4.350 -0.159 0.000 0.195 132 E C 1.162 177.182 176.600 -0.966 0.000 0.991 132 E CA 3.022 59.238 56.400 -0.308 0.000 0.810 132 E CB -0.623 29.049 29.700 -0.046 0.000 0.742 132 E HN 0.586 8.873 8.360 -0.123 0.000 0.466 133 V N -0.182 118.964 119.914 -1.279 0.000 2.317 133 V HA -0.539 1.075 4.120 -4.176 0.000 0.251 133 V C 0.786 176.253 176.094 -1.046 0.000 1.065 133 V CA 3.254 64.373 62.300 -1.968 0.000 1.049 133 V CB -0.105 30.974 31.823 -1.241 0.000 0.651 133 V HN -0.427 7.234 8.190 -0.832 0.030 0.450 134 H N -4.492 114.200 119.070 -0.631 0.000 2.535 134 H HA -0.047 4.310 4.556 -0.332 0.000 0.273 134 H C 0.321 175.508 175.328 -0.236 0.000 0.983 134 H CA 1.937 57.775 56.048 -0.351 0.000 1.238 134 H CB 0.380 29.998 29.762 -0.241 0.000 1.412 134 H HN -0.631 7.409 8.280 -0.367 0.020 0.562 135 N N -1.919 116.648 118.700 -0.222 0.000 2.373 135 N HA 0.020 4.701 4.740 -0.098 0.000 0.181 135 N C 0.003 175.523 175.510 0.016 0.000 1.082 135 N CA 0.325 53.316 53.050 -0.098 0.000 0.885 135 N CB 0.672 39.136 38.487 -0.037 0.000 0.977 135 N HN -0.327 7.653 8.380 -0.345 0.193 0.462 136 W N 0.112 121.345 121.300 -0.112 0.000 2.295 136 W HA -0.139 4.617 4.660 -0.072 -0.139 0.335 136 W C 0.109 176.574 176.519 -0.089 0.000 1.351 136 W CA -0.338 56.945 57.345 -0.102 0.000 1.273 136 W CB -1.318 28.055 29.460 -0.145 0.000 1.214 136 W HN -0.385 7.492 8.180 -0.251 0.152 0.563 137 T N 1.381 116.037 114.554 0.169 0.000 2.888 137 T HA 0.153 4.541 4.350 0.062 0.000 0.283 137 T C 1.261 176.005 174.700 0.072 0.000 1.013 137 T CA -2.368 59.783 62.100 0.085 0.000 0.938 137 T CB 1.628 70.529 68.868 0.055 0.000 1.298 137 T HN 0.608 9.387 8.240 0.173 -0.435 0.580 138 L N -1.357 119.897 121.223 0.053 0.000 2.131 138 L HA 0.096 4.717 4.340 0.061 -0.245 0.210 138 L C 1.353 178.245 176.870 0.038 0.000 1.092 138 L CA 2.749 57.620 54.840 0.052 0.000 0.759 138 L CB -0.926 41.166 42.059 0.054 0.000 0.903 138 L HN 0.288 8.546 8.230 0.046 0.000 0.435 139 E N -3.393 116.823 120.200 0.027 0.000 2.072 139 E HA -0.454 3.908 4.350 0.019 0.000 0.190 139 E C 1.482 178.070 176.600 -0.021 0.000 0.982 139 E CA 2.772 59.180 56.400 0.013 0.000 0.803 139 E CB -1.324 28.386 29.700 0.016 0.000 0.755 139 E HN 0.481 8.844 8.360 0.033 0.017 0.453 140 D N 0.453 120.826 120.400 -0.046 0.000 2.097 140 D HA -0.205 4.562 4.640 -0.157 -0.221 0.197 140 D C 2.638 178.728 176.300 -0.350 0.000 0.984 140 D CA 3.405 57.289 54.000 -0.192 0.000 0.826 140 D CB -0.361 40.327 40.800 -0.187 0.000 0.973 140 D HN 0.032 8.401 8.370 -0.001 0.000 0.460 141 T N 2.610 117.046 114.554 -0.196 0.000 2.684 141 T HA -0.334 3.815 4.350 -0.335 0.000 0.267 141 T C 2.145 176.807 174.700 -0.062 0.000 1.036 141 T CA 4.658 66.670 62.100 -0.148 0.000 1.148 141 T CB -0.114 68.772 68.868 0.031 0.000 0.863 141 T HN 0.363 8.568 8.240 -0.058 0.000 0.436 142 L N -0.254 120.968 121.223 -0.002 0.000 2.131 142 L HA -0.078 4.312 4.340 0.085 0.000 0.206 142 L C 1.968 178.863 176.870 0.042 0.000 1.087 142 L CA 2.448 57.320 54.840 0.053 0.000 0.767 142 L CB -1.092 41.014 42.059 0.078 0.000 0.917 142 L HN -0.621 7.607 8.230 -0.005 0.000 0.441 143 Q N -0.464 119.341 119.800 0.009 0.000 2.124 143 Q HA -0.316 4.030 4.340 0.009 0.000 0.202 143 Q C 2.216 178.244 176.000 0.046 0.000 0.977 143 Q CA 3.142 58.952 55.803 0.011 0.000 0.850 143 Q CB -0.569 28.169 28.738 -0.001 0.000 0.901 143 Q HN 0.104 8.365 8.270 -0.014 0.000 0.429 144 W N 1.249 122.433 121.300 -0.194 0.000 2.388 144 W HA -0.260 4.455 4.660 0.092 0.000 0.294 144 W C 1.498 178.019 176.519 0.005 0.000 1.212 144 W CA 2.993 60.248 57.345 -0.150 0.000 1.271 144 W CB 0.531 29.599 29.460 -0.654 0.000 1.126 144 W HN -0.083 8.104 8.180 0.017 0.003 0.535 145 L N 1.012 122.339 121.223 0.173 0.000 1.970 145 L HA -0.468 3.984 4.340 0.187 0.000 0.212 145 L C 1.937 178.853 176.870 0.076 0.000 1.071 145 L CA 3.461 58.387 54.840 0.143 0.000 0.751 145 L CB -0.038 42.107 42.059 0.144 0.000 0.889 145 L HN -0.049 8.083 8.230 0.141 0.183 0.432 146 I N -4.290 116.306 120.570 0.043 0.000 2.439 146 I HA -0.325 3.994 4.170 0.023 -0.135 0.251 146 I C 2.139 178.203 176.117 -0.088 0.000 1.139 146 I CA 3.160 64.459 61.300 -0.002 0.000 1.438 146 I CB -1.311 36.688 38.000 -0.003 0.000 1.085 146 I HN -0.065 8.177 8.210 0.054 0.000 0.427 147 E N 0.962 121.081 120.200 -0.136 0.000 2.072 147 E HA -0.271 3.880 4.350 -0.331 0.000 0.191 147 E C 1.869 178.117 176.600 -0.586 0.000 0.985 147 E CA 2.942 59.133 56.400 -0.348 0.000 0.801 147 E CB 0.144 29.637 29.700 -0.346 0.000 0.750 147 E HN -0.309 7.997 8.360 -0.070 0.012 0.452 148 F N -4.748 114.942 119.950 -0.433 0.000 2.727 148 F HA 0.006 4.312 4.527 -0.368 0.000 0.302 148 F C 1.031 176.709 175.800 -0.203 0.000 1.107 148 F CA 1.367 59.110 58.000 -0.428 0.000 1.277 148 F CB 1.493 40.021 39.000 -0.787 0.000 1.079 148 F HN 0.111 8.241 8.300 -0.106 0.106 0.594 149 V N -1.572 118.356 119.914 0.024 0.000 2.922 149 V HA -0.049 4.105 4.120 0.056 0.000 0.242 149 V C 0.202 176.305 176.094 0.015 0.000 1.094 149 V CA 1.056 63.386 62.300 0.050 0.000 1.106 149 V CB 1.408 33.293 31.823 0.102 0.000 0.799 149 V HN -0.004 8.089 8.190 0.005 0.100 0.474 150 E N -2.631 117.562 120.200 -0.012 0.000 2.416 150 E HA -0.406 4.045 4.350 -0.034 -0.122 0.249 150 E C -1.442 175.180 176.600 0.037 0.000 1.124 150 E CA 0.792 57.182 56.400 -0.016 0.000 0.732 150 E CB -2.088 27.584 29.700 -0.047 0.000 1.286 150 E HN -0.429 7.794 8.360 -0.031 0.118 0.394 151 L N -1.323 119.951 121.223 0.086 0.000 2.784 151 L HA 0.461 4.887 4.340 0.143 0.000 0.241 151 L C -0.979 175.990 176.870 0.166 0.000 1.352 151 L CA -2.325 52.611 54.840 0.160 0.000 0.911 151 L CB -0.122 42.079 42.059 0.237 0.000 1.227 151 L HN -0.560 7.720 8.230 0.083 0.000 0.501 152 P HA 0.120 4.666 4.420 0.058 -0.091 0.247 152 P C -0.177 177.120 177.300 -0.004 0.000 1.225 152 P CA 0.909 64.035 63.100 0.042 0.000 0.768 152 P CB -0.073 31.630 31.700 0.005 0.000 1.020 153 Q N -3.933 115.862 119.800 -0.009 0.000 2.392 153 Q HA -0.040 4.171 4.340 -0.215 0.000 0.203 153 Q C 0.097 175.771 176.000 -0.542 0.000 0.917 153 Q CA 1.027 56.690 55.803 -0.233 0.000 0.939 153 Q CB 0.249 28.853 28.738 -0.224 0.000 1.063 153 Q HN 0.044 8.248 8.270 0.102 0.127 0.516 154 Y N -4.746 115.541 120.300 -0.022 0.000 2.767 154 Y HA 0.323 5.036 4.550 -0.202 -0.284 0.254 154 Y C 0.623 176.479 175.900 -0.074 0.000 1.133 154 Y CA -1.021 56.997 58.100 -0.136 0.000 1.225 154 Y CB 1.596 39.932 38.460 -0.207 0.000 1.312 154 Y HN -0.602 7.709 8.280 0.150 0.059 0.560 155 E N 1.287 121.565 120.200 0.130 0.000 2.152 155 E HA -0.361 4.183 4.350 0.322 0.000 0.192 155 E C 1.662 178.324 176.600 0.104 0.000 0.983 155 E CA 3.425 59.930 56.400 0.174 0.000 0.818 155 E CB -0.642 29.129 29.700 0.118 0.000 0.758 155 E HN 0.202 8.605 8.360 0.072 0.000 0.467 156 K N -0.596 119.812 120.400 0.013 0.000 2.155 156 K HA -0.243 4.088 4.320 0.018 0.000 0.203 156 K C 1.601 178.187 176.600 -0.024 0.000 1.052 156 K CA 2.271 58.552 56.287 -0.009 0.000 0.948 156 K CB -1.490 30.983 32.500 -0.045 0.000 0.728 156 K HN 0.400 8.616 8.250 -0.021 0.022 0.448 157 N N 0.610 119.254 118.700 -0.093 0.000 2.080 157 N HA -0.248 4.425 4.740 -0.112 0.000 0.189 157 N C 1.964 177.419 175.510 -0.093 0.000 1.036 157 N CA 4.059 57.013 53.050 -0.159 0.000 0.846 157 N CB -0.569 37.729 38.487 -0.315 0.000 1.015 157 N HN -0.426 7.775 8.380 -0.115 0.109 0.423 158 F N 1.038 121.004 119.950 0.025 0.000 2.046 158 F HA -0.212 4.320 4.527 0.008 0.000 0.297 158 F C 2.496 178.314 175.800 0.030 0.000 1.123 158 F CA 2.875 60.890 58.000 0.025 0.000 1.199 158 F CB -0.518 38.508 39.000 0.043 0.000 0.972 158 F HN -0.518 7.663 8.300 -0.198 0.000 0.474 159 R N -0.375 120.263 120.500 0.230 0.000 2.122 159 R HA -0.513 3.909 4.340 0.136 0.000 0.236 159 R C 1.921 178.279 176.300 0.097 0.000 1.129 159 R CA 3.485 59.666 56.100 0.135 0.000 0.925 159 R CB -0.173 30.182 30.300 0.092 0.000 0.850 159 R HN 0.013 8.430 8.270 0.245 0.000 0.431 160 D N -2.411 118.028 120.400 0.065 0.000 2.117 160 D HA -0.212 4.450 4.640 0.037 0.000 0.197 160 D C 2.287 178.613 176.300 0.043 0.000 0.987 160 D CA 2.820 56.843 54.000 0.038 0.000 0.829 160 D CB -0.119 40.688 40.800 0.011 0.000 0.961 160 D HN -0.230 8.175 8.370 0.058 0.000 0.460 161 N N -1.811 116.918 118.700 0.048 0.000 2.520 161 N HA -0.173 4.584 4.740 0.027 0.000 0.185 161 N C -0.290 175.271 175.510 0.085 0.000 1.068 161 N CA 0.784 53.862 53.050 0.047 0.000 0.911 161 N CB 0.438 38.940 38.487 0.024 0.000 0.961 161 N HN -0.107 8.195 8.380 0.049 0.106 0.446 162 N N -2.106 116.659 118.700 0.108 0.000 3.165 162 N HA -0.401 4.643 4.740 0.098 -0.245 0.266 162 N C -2.304 173.297 175.510 0.152 0.000 1.099 162 N CA 0.554 53.672 53.050 0.113 0.000 0.668 162 N CB -1.163 37.379 38.487 0.091 0.000 1.087 162 N HN -0.299 8.009 8.380 0.114 0.140 0.577 163 V N 2.771 122.775 119.914 0.151 0.000 2.357 163 V HA 0.249 4.468 4.120 0.166 0.000 0.284 163 V C -1.571 174.573 176.094 0.083 0.000 1.018 163 V CA -0.616 61.769 62.300 0.142 0.000 0.841 163 V CB 1.400 33.312 31.823 0.147 0.000 0.991 163 V HN -0.239 8.037 8.190 0.142 0.000 0.437 164 K N 6.242 126.671 120.400 0.048 0.000 2.803 164 K HA 0.493 4.851 4.320 0.063 0.000 0.229 164 K C -0.052 176.544 176.600 -0.006 0.000 1.084 164 K CA -2.063 54.245 56.287 0.034 0.000 1.063 164 K CB -1.103 31.412 32.500 0.025 0.000 1.254 164 K HN 0.113 8.383 8.250 0.034 0.000 0.551 165 G N 4.144 112.975 108.800 0.052 0.000 2.258 165 G HA2 -0.447 3.573 3.960 0.099 0.000 0.274 165 G HA3 -0.447 3.634 3.960 -0.052 -0.152 0.274 165 G C 0.111 174.923 174.900 -0.148 0.000 1.021 165 G CA 1.570 46.664 45.100 -0.008 0.000 0.798 165 G HN 0.672 9.031 8.290 0.115 0.000 0.507 166 T N -3.638 110.838 114.554 -0.129 0.000 3.031 166 T HA -0.078 4.114 4.350 -0.264 0.000 0.236 166 T C 1.360 175.936 174.700 -0.207 0.000 1.005 166 T CA 2.312 64.279 62.100 -0.223 0.000 1.230 166 T CB 0.573 69.278 68.868 -0.272 0.000 0.913 166 T HN -0.426 7.734 8.240 -0.066 0.040 0.419 167 T N 2.040 116.530 114.554 -0.106 0.000 2.962 167 T HA -0.182 4.110 4.350 -0.097 0.000 0.270 167 T C 1.291 175.940 174.700 -0.085 0.000 1.088 167 T CA 2.144 64.210 62.100 -0.057 0.000 1.127 167 T CB -0.225 68.661 68.868 0.030 0.000 0.883 167 T HN -0.064 8.149 8.240 -0.045 0.000 0.493 168 L N -1.031 120.139 121.223 -0.088 0.000 1.956 168 L HA -0.145 4.154 4.340 -0.069 0.000 0.216 168 L C 0.489 177.282 176.870 -0.128 0.000 1.073 168 L CA 4.756 59.541 54.840 -0.092 0.000 0.762 168 L CB -3.160 38.852 42.059 -0.079 0.000 0.889 168 L HN 0.111 8.268 8.230 -0.078 0.027 0.433 169 P HA 0.030 4.353 4.420 -0.163 0.000 0.249 169 P C -0.085 177.168 177.300 -0.078 0.000 1.229 169 P CA 1.003 64.019 63.100 -0.139 0.000 0.788 169 P CB -0.503 31.113 31.700 -0.139 0.000 1.072 170 R N -3.294 117.156 120.500 -0.083 0.000 2.546 170 R HA 0.255 4.638 4.340 0.071 0.000 0.320 170 R C -0.787 175.500 176.300 -0.020 0.000 1.021 170 R CA -1.114 54.956 56.100 -0.050 0.000 1.088 170 R CB 0.686 30.844 30.300 -0.236 0.000 1.278 170 R HN -0.408 7.616 8.270 -0.113 0.178 0.557 171 I N -3.408 117.163 120.570 0.002 0.000 2.938 171 I HA -0.121 4.070 4.170 0.035 0.000 0.285 171 I C -0.944 175.239 176.117 0.110 0.000 1.182 171 I CA -0.063 61.261 61.300 0.040 0.000 1.388 171 I CB 0.536 38.547 38.000 0.018 0.000 1.390 171 I HN -0.499 7.695 8.210 -0.027 0.000 0.600 172 A N 2.260 125.155 122.820 0.125 0.000 2.359 172 A HA 0.481 4.873 4.320 0.120 0.000 0.303 172 A C -0.337 177.284 177.584 0.061 0.000 1.066 172 A CA -1.480 50.638 52.037 0.136 0.000 0.730 172 A CB 2.620 21.761 19.000 0.235 0.000 1.211 172 A HN -0.144 8.070 8.150 0.106 0.000 0.439 173 V N 5.809 125.705 119.914 -0.031 0.000 2.407 173 V HA -0.312 3.935 4.120 -0.050 -0.158 0.245 173 V C 0.603 176.612 176.094 -0.142 0.000 1.041 173 V CA 3.309 65.518 62.300 -0.152 0.000 1.040 173 V CB 0.378 31.996 31.823 -0.341 0.000 0.671 173 V HN 0.622 8.791 8.190 -0.035 0.000 0.455 174 H N -3.322 115.807 119.070 0.099 0.000 2.695 174 H HA 0.165 4.768 4.556 0.078 0.000 0.267 174 H C 0.031 175.410 175.328 0.085 0.000 0.973 174 H CA -0.094 56.003 56.048 0.082 0.000 1.223 174 H CB 0.968 30.770 29.762 0.066 0.000 1.442 174 H HN 0.041 8.265 8.280 -0.093 0.000 0.478 175 E N 0.996 121.315 120.200 0.198 0.000 2.322 175 E HA 0.270 4.709 4.350 0.148 0.000 0.257 175 E C -2.155 174.549 176.600 0.174 0.000 1.155 175 E CA -2.255 54.244 56.400 0.164 0.000 0.936 175 E CB -0.776 29.012 29.700 0.146 0.000 1.130 175 E HN -0.186 8.278 8.360 0.174 0.000 0.465 176 P HA -0.019 4.503 4.420 0.169 0.000 0.271 176 P C -1.249 176.262 177.300 0.351 0.000 1.220 176 P CA 0.389 63.621 63.100 0.221 0.000 0.768 176 P CB 0.348 32.174 31.700 0.210 0.000 0.848 177 S N 0.273 116.117 115.700 0.239 0.000 2.661 177 S HA 0.030 4.649 4.470 0.249 0.000 0.265 177 S C 0.061 174.692 174.600 0.053 0.000 1.225 177 S CA -0.224 58.084 58.200 0.180 0.000 0.986 177 S CB 1.123 64.377 63.200 0.091 0.000 1.008 177 S HN -0.121 8.290 8.310 0.169 0.000 0.565 178 F N 2.389 122.123 119.950 -0.361 0.000 2.274 178 F HA 0.021 4.247 4.527 -0.501 0.000 0.288 178 F C 1.333 177.029 175.800 -0.173 0.000 1.069 178 F CA 2.872 60.577 58.000 -0.493 0.000 1.343 178 F CB 1.295 39.840 39.000 -0.759 0.000 1.089 178 F HN -0.419 7.835 8.300 -0.078 0.000 0.517 179 M N -0.753 118.801 119.600 -0.076 0.000 2.260 179 M HA -0.326 4.140 4.480 -0.024 0.000 0.261 179 M C 1.222 177.542 176.300 0.034 0.000 1.066 179 M CA 3.408 58.698 55.300 -0.017 0.000 1.082 179 M CB -0.694 31.883 32.600 -0.039 0.000 1.388 179 M HN -0.580 7.723 8.290 0.023 0.000 0.419 180 I N -7.659 112.899 120.570 -0.019 0.000 2.286 180 I HA -0.224 3.975 4.170 0.047 0.000 0.248 180 I C 1.690 177.771 176.117 -0.060 0.000 1.115 180 I CA 1.943 63.244 61.300 0.002 0.000 1.392 180 I CB -0.826 37.190 38.000 0.027 0.000 1.065 180 I HN -0.602 7.531 8.210 -0.039 0.053 0.418 181 S N -0.099 115.510 115.700 -0.151 0.000 2.406 181 S HA -0.242 4.168 4.470 -0.099 0.000 0.228 181 S C 0.711 175.201 174.600 -0.184 0.000 1.020 181 S CA 2.354 60.450 58.200 -0.173 0.000 0.965 181 S CB 0.109 63.167 63.200 -0.236 0.000 0.798 181 S HN -0.471 7.698 8.310 -0.216 0.011 0.488 182 Q N -2.620 117.052 119.800 -0.212 0.000 2.247 182 Q HA 0.081 4.340 4.340 -0.135 0.000 0.205 182 Q C -1.555 174.392 176.000 -0.088 0.000 0.896 182 Q CA -0.983 54.745 55.803 -0.125 0.000 0.950 182 Q CB -0.068 28.612 28.738 -0.096 0.000 1.054 182 Q HN -0.788 7.182 8.270 -0.243 0.154 0.482 183 L N -2.100 119.042 121.223 -0.135 0.000 2.422 183 L HA 0.162 4.275 4.340 -0.379 0.000 0.264 183 L C -1.390 175.368 176.870 -0.186 0.000 0.984 183 L CA -1.709 52.958 54.840 -0.289 0.000 0.819 183 L CB 3.202 45.010 42.059 -0.419 0.000 1.330 183 L HN -0.926 7.149 8.230 -0.104 0.093 0.410 184 K N 1.249 121.548 120.400 -0.169 0.000 2.173 184 K HA -0.263 4.015 4.320 -0.070 0.000 0.207 184 K C -0.554 176.017 176.600 -0.049 0.000 1.046 184 K CA 1.740 57.978 56.287 -0.083 0.000 0.929 184 K CB -0.118 32.353 32.500 -0.048 0.000 0.720 184 K HN 0.229 8.357 8.250 -0.203 0.000 0.453 185 I N -8.346 112.189 120.570 -0.058 0.000 2.569 185 I HA 0.178 4.357 4.170 0.015 0.000 0.290 185 I C -0.937 175.219 176.117 0.065 0.000 1.088 185 I CA -1.882 59.431 61.300 0.021 0.000 1.047 185 I CB 2.943 40.994 38.000 0.084 0.000 1.237 185 I HN -0.801 7.289 8.210 -0.152 0.028 0.421 186 S N 5.272 121.009 115.700 0.062 0.000 2.930 186 S HA -0.053 4.469 4.470 0.086 0.000 0.257 186 S C -0.642 174.012 174.600 0.090 0.000 1.208 186 S CA -0.791 57.456 58.200 0.077 0.000 1.233 186 S CB -1.295 61.933 63.200 0.047 0.000 0.900 186 S HN 0.413 8.747 8.310 0.041 0.000 0.472 187 D N 1.875 122.361 120.400 0.144 0.000 2.398 187 D HA 0.033 4.673 4.640 0.001 0.000 0.247 187 D C 0.871 177.110 176.300 -0.101 0.000 1.227 187 D CA 0.249 54.251 54.000 0.002 0.000 0.980 187 D CB 1.932 42.694 40.800 -0.064 0.000 1.106 187 D HN -0.435 7.994 8.370 0.303 0.123 0.493 188 R N 0.186 120.599 120.500 -0.144 0.000 2.070 188 R HA -0.280 4.019 4.340 -0.069 0.000 0.233 188 R C 2.303 178.494 176.300 -0.183 0.000 1.137 188 R CA 3.731 59.756 56.100 -0.124 0.000 0.945 188 R CB -0.157 30.085 30.300 -0.097 0.000 0.845 188 R HN 0.500 8.689 8.270 -0.136 0.000 0.430 189 S N -1.578 113.929 115.700 -0.321 0.000 2.383 189 S HA -0.327 4.166 4.470 -0.185 -0.133 0.229 189 S C 2.138 176.583 174.600 -0.259 0.000 1.030 189 S CA 3.104 61.116 58.200 -0.314 0.000 1.002 189 S CB -0.459 62.513 63.200 -0.381 0.000 0.829 189 S HN 0.436 8.529 8.310 -0.362 0.000 0.467 190 H N 0.583 119.590 119.070 -0.106 0.000 2.333 190 H HA -0.167 4.366 4.556 -0.039 0.000 0.302 190 H C 2.638 177.968 175.328 0.004 0.000 1.075 190 H CA 2.863 58.873 56.048 -0.063 0.000 1.348 190 H CB -0.010 29.688 29.762 -0.107 0.000 1.393 190 H HN -0.669 7.126 8.280 -0.768 0.024 0.509 191 R N 0.787 121.337 120.500 0.083 0.000 2.066 191 R HA -0.337 4.050 4.340 0.079 0.000 0.232 191 R C 2.102 178.417 176.300 0.026 0.000 1.131 191 R CA 3.416 59.550 56.100 0.058 0.000 0.955 191 R CB 0.178 30.504 30.300 0.043 0.000 0.851 191 R HN 0.043 8.332 8.270 0.033 0.000 0.432 192 Q N -1.419 118.374 119.800 -0.011 0.000 2.084 192 Q HA -0.319 4.013 4.340 -0.013 0.000 0.202 192 Q C 2.255 178.247 176.000 -0.012 0.000 0.978 192 Q CA 3.139 58.926 55.803 -0.027 0.000 0.844 192 Q CB -0.420 28.276 28.738 -0.070 0.000 0.898 192 Q HN 0.596 8.735 8.270 -0.035 0.110 0.426 193 K N 0.322 120.723 120.400 0.001 0.000 2.026 193 K HA -0.299 4.029 4.320 0.014 0.000 0.208 193 K C 2.470 179.097 176.600 0.045 0.000 1.048 193 K CA 2.746 59.050 56.287 0.029 0.000 0.929 193 K CB -0.310 32.228 32.500 0.064 0.000 0.713 193 K HN -0.206 7.934 8.250 -0.007 0.106 0.439 194 L N -0.526 120.720 121.223 0.039 0.000 2.209 194 L HA -0.103 4.251 4.340 0.025 0.000 0.207 194 L C 1.885 178.765 176.870 0.017 0.000 1.094 194 L CA 1.805 56.651 54.840 0.011 0.000 0.790 194 L CB -0.330 41.694 42.059 -0.058 0.000 0.932 194 L HN -0.206 8.054 8.230 0.049 0.000 0.447 195 Q N 0.700 120.515 119.800 0.024 0.000 2.020 195 Q HA -0.387 3.968 4.340 0.025 0.000 0.202 195 Q C 2.412 178.437 176.000 0.042 0.000 0.982 195 Q CA 3.839 59.661 55.803 0.031 0.000 0.838 195 Q CB 0.202 28.962 28.738 0.035 0.000 0.899 195 Q HN 0.669 8.838 8.270 0.027 0.117 0.423 196 L N -4.770 116.481 121.223 0.046 0.000 2.156 196 L HA -0.008 4.375 4.340 0.070 0.000 0.208 196 L C 2.112 179.022 176.870 0.068 0.000 1.095 196 L CA 3.405 58.284 54.840 0.065 0.000 0.770 196 L CB -0.698 41.410 42.059 0.083 0.000 0.914 196 L HN -0.080 8.170 8.230 0.033 0.000 0.439 197 K N -0.893 119.551 120.400 0.073 0.000 2.167 197 K HA -0.269 4.119 4.320 0.114 0.000 0.203 197 K C 1.874 178.532 176.600 0.096 0.000 1.052 197 K CA 1.947 58.302 56.287 0.113 0.000 0.956 197 K CB -0.572 32.023 32.500 0.159 0.000 0.735 197 K HN -0.122 8.165 8.250 0.063 0.000 0.451 198 A N -0.034 122.814 122.820 0.047 0.000 1.898 198 A HA -0.232 4.082 4.320 -0.010 0.000 0.216 198 A C 1.341 178.891 177.584 -0.057 0.000 1.181 198 A CA 3.212 55.242 52.037 -0.013 0.000 0.620 198 A CB -0.601 18.381 19.000 -0.031 0.000 0.819 198 A HN 0.542 8.594 8.150 0.043 0.124 0.442 199 L N -1.565 119.654 121.223 -0.008 0.000 2.042 199 L HA -0.384 3.956 4.340 0.000 0.000 0.210 199 L C 1.565 178.428 176.870 -0.012 0.000 1.076 199 L CA 3.527 58.375 54.840 0.013 0.000 0.749 199 L CB -0.448 41.657 42.059 0.077 0.000 0.893 199 L HN -0.059 8.182 8.230 0.019 0.000 0.432 200 D N -1.203 119.203 120.400 0.010 0.000 2.087 200 D HA -0.206 4.457 4.640 0.038 0.000 0.192 200 D C 2.359 178.650 176.300 -0.015 0.000 0.993 200 D CA 3.428 57.442 54.000 0.023 0.000 0.828 200 D CB 0.173 41.008 40.800 0.057 0.000 0.968 200 D HN -0.158 8.045 8.370 0.031 0.186 0.448 201 V N -3.255 116.627 119.914 -0.053 0.000 2.515 201 V HA -0.325 3.753 4.120 -0.070 0.000 0.250 201 V C 1.895 177.722 176.094 -0.444 0.000 1.058 201 V CA 3.658 65.853 62.300 -0.175 0.000 1.064 201 V CB -0.763 30.937 31.823 -0.204 0.000 0.675 201 V HN -0.073 8.005 8.190 -0.007 0.108 0.461 202 V N 1.110 120.710 119.914 -0.523 0.000 2.244 202 V HA -0.518 2.910 4.120 -1.153 0.000 0.244 202 V C 1.259 176.499 176.094 -1.423 0.000 1.042 202 V CA 4.047 65.759 62.300 -0.981 0.000 1.006 202 V CB 0.049 31.465 31.823 -0.678 0.000 0.641 202 V HN 0.118 7.992 8.190 -0.343 0.110 0.446 203 L N -3.707 117.133 121.223 -0.639 0.000 2.291 203 L HA -0.332 3.820 4.340 -0.313 0.000 0.214 203 L C 2.048 178.856 176.870 -0.103 0.000 1.120 203 L CA 2.287 56.953 54.840 -0.291 0.000 0.799 203 L CB 0.078 42.192 42.059 0.091 0.000 0.925 203 L HN -0.330 7.686 8.230 -0.357 0.000 0.446 204 F N -1.110 118.678 119.950 -0.269 0.000 2.317 204 F HA -0.013 4.549 4.527 0.058 0.000 0.290 204 F C -0.052 175.694 175.800 -0.090 0.000 1.075 204 F CA 1.498 59.445 58.000 -0.087 0.000 1.380 204 F CB 2.628 41.587 39.000 -0.068 0.000 1.093 204 F HN 0.051 8.266 8.300 -0.093 0.030 0.524 205 G N 0.000 108.680 108.800 -0.200 0.000 5.446 205 G HA2 0.000 nan 3.960 nan 0.000 0.244 205 G HA3 0.000 4.036 3.960 0.126 0.000 0.244 205 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 205 G HN 0.000 7.975 8.290 -0.326 0.120 0.925