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 3ej1_1_D DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQQPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLNL 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 177.351 177.300 0.084 0.000 1.155 176 P CA 0.000 63.170 63.100 0.117 0.000 0.800 176 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 177 D N -0.550 119.762 120.400 -0.147 0.000 2.268 177 D HA -0.327 4.313 4.640 -0.000 0.000 0.189 177 D C 1.679 177.872 176.300 -0.180 0.000 1.010 177 D CA 2.736 56.587 54.000 -0.249 0.000 0.862 177 D CB -1.386 39.125 40.800 -0.481 0.000 0.943 177 D HN 0.461 nan 8.370 nan 0.000 0.451 178 Y N 0.054 120.327 120.300 -0.044 0.000 2.384 178 Y HA 0.040 4.590 4.550 -0.000 0.000 0.289 178 Y C 2.530 178.390 175.900 -0.067 0.000 1.152 178 Y CA 1.282 59.330 58.100 -0.087 0.000 1.258 178 Y CB -0.990 37.377 38.460 -0.154 0.000 0.979 178 Y HN 0.515 nan 8.280 nan 0.000 0.549 179 H N -0.583 118.570 119.070 0.139 0.000 2.426 179 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 179 H C 2.235 177.639 175.328 0.127 0.000 1.107 179 H CA 1.874 57.990 56.048 0.113 0.000 1.298 179 H CB 0.048 29.855 29.762 0.075 0.000 1.377 179 H HN 0.425 nan 8.280 nan 0.000 0.519 180 E N 0.181 120.511 120.200 0.216 0.000 2.033 180 E HA -0.151 4.199 4.350 -0.000 0.000 0.189 180 E C 1.425 178.137 176.600 0.186 0.000 0.979 180 E CA 0.992 57.498 56.400 0.176 0.000 0.802 180 E CB 0.200 29.967 29.700 0.112 0.000 0.763 180 E HN 0.485 nan 8.360 nan 0.000 0.449 181 D N 0.761 121.254 120.400 0.154 0.000 2.158 181 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 181 D C 1.973 178.372 176.300 0.165 0.000 0.995 181 D CA 0.964 55.052 54.000 0.148 0.000 0.846 181 D CB -0.308 40.574 40.800 0.137 0.000 0.941 181 D HN 0.299 nan 8.370 nan 0.000 0.456 182 I N -0.046 120.616 120.570 0.153 0.000 2.252 182 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 182 I C 2.354 178.552 176.117 0.136 0.000 1.102 182 I CA 1.034 62.410 61.300 0.126 0.000 1.385 182 I CB -0.168 37.872 38.000 0.067 0.000 1.064 182 I HN 0.035 nan 8.210 nan 0.000 0.414 183 H N 0.660 119.787 119.070 0.095 0.000 2.270 183 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 183 H C 2.305 177.725 175.328 0.153 0.000 1.077 183 H CA 2.481 58.596 56.048 0.112 0.000 1.294 183 H CB -0.266 29.586 29.762 0.150 0.000 1.371 183 H HN 0.104 nan 8.280 nan 0.000 0.491 184 T N -0.074 114.632 114.554 0.254 0.000 2.653 184 T HA -0.315 4.035 4.350 -0.000 0.000 0.267 184 T C 1.631 176.425 174.700 0.157 0.000 1.037 184 T CA 2.012 64.224 62.100 0.186 0.000 1.159 184 T CB -0.805 68.170 68.868 0.178 0.000 0.859 184 T HN 0.384 nan 8.240 nan 0.000 0.449 185 Y N 1.339 121.660 120.300 0.036 0.000 2.133 185 Y HA 0.023 4.573 4.550 -0.000 0.000 0.287 185 Y C 2.180 178.081 175.900 0.002 0.000 1.134 185 Y CA 0.956 59.065 58.100 0.016 0.000 1.133 185 Y CB -0.584 37.879 38.460 0.005 0.000 0.987 185 Y HN 0.126 nan 8.280 nan 0.000 0.502 186 L N -0.281 120.927 121.223 -0.025 0.000 2.187 186 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 186 L C 2.506 179.414 176.870 0.064 0.000 1.100 186 L CA 1.019 55.784 54.840 -0.126 0.000 0.765 186 L CB -0.431 41.391 42.059 -0.395 0.000 0.904 186 L HN 0.175 nan 8.230 nan 0.000 0.437 187 R N -0.112 120.429 120.500 0.069 0.000 2.093 187 R HA -0.126 4.214 4.340 -0.000 0.000 0.224 187 R C 2.016 178.323 176.300 0.012 0.000 1.101 187 R CA 0.984 57.138 56.100 0.091 0.000 0.979 187 R CB -0.290 30.019 30.300 0.015 0.000 0.877 187 R HN 0.453 nan 8.270 nan 0.000 0.441 188 E N -0.040 120.130 120.200 -0.050 0.000 2.150 188 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 188 E C 1.537 178.049 176.600 -0.148 0.000 0.985 188 E CA 0.721 57.069 56.400 -0.087 0.000 0.814 188 E CB 0.235 29.878 29.700 -0.095 0.000 0.752 188 E HN 0.053 nan 8.360 nan 0.000 0.466 189 M N 0.760 120.217 119.600 -0.238 0.000 2.447 189 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 189 M C 1.920 178.172 176.300 -0.081 0.000 1.095 189 M CA 0.989 56.147 55.300 -0.236 0.000 1.125 189 M CB -0.359 32.009 32.600 -0.388 0.000 1.389 189 M HN 0.220 nan 8.290 nan 0.000 0.459 190 E N -0.179 120.017 120.200 -0.007 0.000 2.208 190 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 190 E C 1.832 178.444 176.600 0.020 0.000 0.988 190 E CA 1.026 57.454 56.400 0.045 0.000 0.828 190 E CB -0.487 29.278 29.700 0.108 0.000 0.763 190 E HN 0.188 nan 8.360 nan 0.000 0.478 191 V N 1.616 121.531 119.914 0.002 0.000 2.261 191 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 191 V C 2.347 178.439 176.094 -0.004 0.000 1.047 191 V CA 2.293 64.594 62.300 0.002 0.000 1.015 191 V CB -0.457 31.366 31.823 -0.001 0.000 0.642 191 V HN 0.239 nan 8.190 nan 0.000 0.446 192 K N -0.793 119.594 120.400 -0.021 0.000 2.025 192 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 192 K C 1.743 178.337 176.600 -0.010 0.000 1.049 192 K CA 1.700 57.974 56.287 -0.021 0.000 0.933 192 K CB -0.374 32.103 32.500 -0.038 0.000 0.714 192 K HN 0.390 nan 8.250 nan 0.000 0.438 193 C N 2.054 121.349 119.300 -0.007 0.000 2.379 193 C HA 0.104 4.564 4.460 -0.000 0.000 0.346 193 C C 0.592 175.598 174.990 0.028 0.000 1.305 193 C CA -0.590 58.434 59.018 0.011 0.000 1.657 193 C CB -1.747 26.002 27.740 0.015 0.000 1.739 193 C HN 0.224 nan 8.230 nan 0.000 0.594 194 K N 2.615 123.029 120.400 0.023 0.000 2.234 194 K HA 0.323 4.643 4.320 -0.000 0.000 0.277 194 K C -2.132 174.489 176.600 0.035 0.000 1.038 194 K CA -1.042 55.267 56.287 0.035 0.000 0.888 194 K CB 0.886 33.404 32.500 0.031 0.000 1.091 194 K HN 0.101 nan 8.250 nan 0.000 0.467 195 P HA 0.042 nan 4.420 nan 0.000 0.272 195 P C -1.026 176.324 177.300 0.085 0.000 1.240 195 P CA -0.261 62.870 63.100 0.052 0.000 0.791 195 P CB 0.587 32.342 31.700 0.092 0.000 0.978 196 K N 0.392 120.848 120.400 0.093 0.000 2.382 196 K HA 0.082 4.402 4.320 -0.000 0.000 0.275 196 K C 1.496 178.197 176.600 0.169 0.000 1.009 196 K CA -0.435 55.918 56.287 0.110 0.000 0.970 196 K CB 0.389 32.945 32.500 0.093 0.000 0.934 196 K HN 0.114 nan 8.250 nan 0.000 0.479 197 V N 2.098 122.057 119.914 0.074 0.000 2.215 197 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 197 V C 1.436 177.518 176.094 -0.019 0.000 1.047 197 V CA 2.204 64.516 62.300 0.019 0.000 0.999 197 V CB -0.533 31.279 31.823 -0.019 0.000 0.635 197 V HN 1.020 nan 8.190 nan 0.000 0.450 198 G N -1.093 107.687 108.800 -0.034 0.000 4.649 198 G HA2 0.329 4.289 3.960 -0.000 0.000 0.312 198 G HA3 0.329 4.289 3.960 -0.000 0.000 0.312 198 G C 0.400 175.252 174.900 -0.080 0.000 1.403 198 G CA 0.072 45.106 45.100 -0.109 0.000 1.248 198 G HN 0.613 nan 8.290 nan 0.000 0.581 199 Y N -0.096 120.192 120.300 -0.020 0.000 2.373 199 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 199 Y C 2.207 178.102 175.900 -0.009 0.000 1.129 199 Y CA 0.969 59.060 58.100 -0.015 0.000 1.226 199 Y CB -0.191 38.261 38.460 -0.012 0.000 1.000 199 Y HN 0.317 nan 8.280 nan 0.000 0.549 200 M N 1.334 120.567 119.600 -0.611 0.000 2.213 200 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 200 M C 2.078 178.311 176.300 -0.112 0.000 1.062 200 M CA 1.634 56.727 55.300 -0.344 0.000 1.105 200 M CB -0.461 31.877 32.600 -0.438 0.000 1.385 200 M HN 0.265 nan 8.290 nan 0.000 0.417 201 K N -0.361 119.973 120.400 -0.110 0.000 2.147 201 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 201 K C 1.651 178.243 176.600 -0.013 0.000 1.049 201 K CA 1.182 57.436 56.287 -0.055 0.000 0.936 201 K CB 0.030 32.495 32.500 -0.058 0.000 0.722 201 K HN 0.405 nan 8.250 nan 0.000 0.446 202 K N 0.141 120.550 120.400 0.014 0.000 2.365 202 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 202 K C 0.272 176.902 176.600 0.049 0.000 1.042 202 K CA 0.225 56.533 56.287 0.035 0.000 0.987 202 K CB 0.353 32.882 32.500 0.049 0.000 0.779 202 K HN 0.065 nan 8.250 nan 0.000 0.484 203 Q N 1.598 121.442 119.800 0.073 0.000 2.324 203 Q HA 0.052 4.392 4.340 -0.000 0.000 0.257 203 Q C -1.769 174.258 176.000 0.045 0.000 1.080 203 Q CA -1.261 54.589 55.803 0.078 0.000 0.907 203 Q CB 1.025 29.841 28.738 0.130 0.000 1.274 203 Q HN 0.111 nan 8.270 nan 0.000 0.434 204 P HA -0.163 nan 4.420 nan 0.000 0.214 204 P C 0.633 177.947 177.300 0.025 0.000 1.162 204 P CA 1.147 64.260 63.100 0.023 0.000 0.879 204 P CB 0.496 32.208 31.700 0.019 0.000 0.786 205 D N -0.228 120.192 120.400 0.033 0.000 2.305 205 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 205 D C 1.039 177.361 176.300 0.037 0.000 0.974 205 D CA 0.060 54.079 54.000 0.032 0.000 0.871 205 D CB -0.196 40.625 40.800 0.035 0.000 0.947 205 D HN 0.263 nan 8.370 nan 0.000 0.516 206 I N -1.317 119.282 120.570 0.049 0.000 2.607 206 I HA 0.558 4.728 4.170 -0.000 0.000 0.305 206 I C -0.209 175.933 176.117 0.041 0.000 0.995 206 I CA -0.670 60.663 61.300 0.055 0.000 1.148 206 I CB 2.140 40.190 38.000 0.084 0.000 1.323 206 I HN -0.173 nan 8.210 nan 0.000 0.461 207 T N 0.469 115.043 114.554 0.033 0.000 2.930 207 T HA 0.392 4.742 4.350 -0.000 0.000 0.290 207 T C 0.624 175.335 174.700 0.017 0.000 1.052 207 T CA -0.807 61.300 62.100 0.013 0.000 1.017 207 T CB 1.466 70.337 68.868 0.005 0.000 1.137 207 T HN 0.660 nan 8.240 nan 0.000 0.511 208 N N 1.007 119.703 118.700 -0.006 0.000 2.094 208 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 208 N C 2.060 177.591 175.510 0.036 0.000 1.023 208 N CA 1.785 54.837 53.050 0.003 0.000 0.857 208 N CB -0.765 37.710 38.487 -0.020 0.000 1.013 208 N HN 0.710 nan 8.380 nan 0.000 0.426 209 S N 0.533 116.248 115.700 0.025 0.000 2.370 209 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 209 S C 1.957 176.587 174.600 0.050 0.000 1.033 209 S CA 1.075 59.293 58.200 0.031 0.000 1.011 209 S CB -0.093 63.111 63.200 0.007 0.000 0.852 209 S HN 0.260 nan 8.310 nan 0.000 0.457 210 M N 0.444 120.072 119.600 0.045 0.000 2.159 210 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 210 M C 2.516 178.863 176.300 0.077 0.000 1.063 210 M CA 1.437 56.769 55.300 0.053 0.000 1.110 210 M CB -0.392 32.236 32.600 0.046 0.000 1.374 210 M HN 0.348 nan 8.290 nan 0.000 0.411 211 R N 0.773 121.326 120.500 0.088 0.000 2.066 211 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 211 R C 2.231 178.605 176.300 0.123 0.000 1.131 211 R CA 1.494 57.662 56.100 0.113 0.000 0.955 211 R CB -0.258 30.111 30.300 0.115 0.000 0.851 211 R HN 0.317 nan 8.270 nan 0.000 0.432 212 A N 1.616 124.509 122.820 0.121 0.000 1.873 212 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 212 A C 2.189 179.867 177.584 0.157 0.000 1.193 212 A CA 1.843 53.969 52.037 0.148 0.000 0.629 212 A CB -0.750 18.365 19.000 0.191 0.000 0.826 212 A HN 0.395 nan 8.150 nan 0.000 0.447 213 I N -1.014 119.639 120.570 0.139 0.000 2.145 213 I HA -0.320 3.850 4.170 -0.000 0.000 0.244 213 I C 2.492 178.723 176.117 0.189 0.000 1.075 213 I CA 1.789 63.172 61.300 0.139 0.000 1.332 213 I CB -0.365 37.685 38.000 0.083 0.000 1.033 213 I HN 0.450 nan 8.210 nan 0.000 0.410 214 L N 0.234 121.566 121.223 0.182 0.000 1.994 214 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 214 L C 2.435 179.503 176.870 0.331 0.000 1.071 214 L CA 1.733 56.737 54.840 0.272 0.000 0.745 214 L CB -0.399 41.782 42.059 0.205 0.000 0.892 214 L HN -0.021 nan 8.230 nan 0.000 0.431 215 V N -0.178 119.859 119.914 0.206 0.000 2.287 215 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 215 V C 2.305 178.477 176.094 0.130 0.000 1.053 215 V CA 2.119 64.502 62.300 0.138 0.000 1.027 215 V CB -0.865 31.006 31.823 0.080 0.000 0.646 215 V HN 0.570 nan 8.190 nan 0.000 0.447 216 D N -1.287 119.204 120.400 0.151 0.000 2.149 216 D HA -0.265 4.375 4.640 -0.000 0.000 0.198 216 D C 1.859 178.273 176.300 0.190 0.000 0.990 216 D CA 1.504 55.589 54.000 0.142 0.000 0.839 216 D CB -0.220 40.673 40.800 0.155 0.000 0.948 216 D HN 0.595 nan 8.370 nan 0.000 0.460 217 W N 0.760 122.101 121.300 0.069 0.000 2.388 217 W HA -0.060 4.600 4.660 -0.000 0.000 0.294 217 W C 1.621 178.190 176.519 0.084 0.000 1.212 217 W CA 1.020 58.410 57.345 0.075 0.000 1.271 217 W CB -0.383 29.126 29.460 0.081 0.000 1.126 217 W HN 0.008 nan 8.180 nan 0.000 0.535 218 L N -0.062 121.126 121.223 -0.059 0.000 2.017 218 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 218 L C 2.418 179.180 176.870 -0.180 0.000 1.073 218 L CA 1.520 56.205 54.840 -0.259 0.000 0.745 218 L CB -1.398 40.630 42.059 -0.051 0.000 0.894 218 L HN -0.143 nan 8.230 nan 0.000 0.432 219 V N -0.096 119.781 119.914 -0.063 0.000 2.278 219 V HA -0.379 3.740 4.120 -0.000 0.000 0.251 219 V C 2.460 178.526 176.094 -0.046 0.000 1.062 219 V CA 2.137 64.424 62.300 -0.022 0.000 1.038 219 V CB -0.555 31.286 31.823 0.030 0.000 0.646 219 V HN 0.483 nan 8.190 nan 0.000 0.447 220 E N -0.410 119.746 120.200 -0.073 0.000 2.058 220 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 220 E C 2.266 178.759 176.600 -0.178 0.000 0.997 220 E CA 1.740 58.085 56.400 -0.092 0.000 0.801 220 E CB -0.191 29.480 29.700 -0.049 0.000 0.746 220 E HN 0.461 nan 8.360 nan 0.000 0.450 221 V N 0.647 120.361 119.914 -0.333 0.000 2.332 221 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 221 V C 2.307 178.342 176.094 -0.098 0.000 1.055 221 V CA 1.963 64.087 62.300 -0.292 0.000 1.038 221 V CB -1.059 30.463 31.823 -0.500 0.000 0.651 221 V HN 0.440 nan 8.190 nan 0.000 0.450 222 G N -0.288 108.469 108.800 -0.072 0.000 2.586 222 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.218 222 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.218 222 G C 1.455 176.360 174.900 0.009 0.000 1.216 222 G CA 1.001 46.106 45.100 0.008 0.000 0.786 222 G HN 0.466 nan 8.290 nan 0.000 0.583 223 E N 0.329 120.518 120.200 -0.019 0.000 2.070 223 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 223 E C 2.408 178.965 176.600 -0.072 0.000 1.004 223 E CA 1.377 57.762 56.400 -0.025 0.000 0.805 223 E CB -0.356 29.330 29.700 -0.024 0.000 0.744 223 E HN 0.483 nan 8.360 nan 0.000 0.451 224 E N -0.288 119.823 120.200 -0.148 0.000 2.072 224 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 224 E C 1.182 177.567 176.600 -0.358 0.000 0.985 224 E CA 0.984 57.212 56.400 -0.288 0.000 0.801 224 E CB -0.220 29.229 29.700 -0.418 0.000 0.750 224 E HN 0.285 nan 8.360 nan 0.000 0.452 225 Y N -0.061 120.178 120.300 -0.103 0.000 2.468 225 Y HA 0.257 4.807 4.550 -0.000 0.000 0.268 225 Y C 0.338 176.207 175.900 -0.051 0.000 1.177 225 Y CA 0.017 58.054 58.100 -0.104 0.000 1.265 225 Y CB 0.291 38.640 38.460 -0.185 0.000 1.103 225 Y HN -0.120 nan 8.280 nan 0.000 0.522 226 K N -0.444 119.998 120.400 0.070 0.000 3.160 226 K HA -0.201 4.119 4.320 -0.000 0.000 0.280 226 K C -0.718 175.929 176.600 0.077 0.000 1.154 226 K CA 0.421 56.740 56.287 0.054 0.000 0.822 226 K CB -2.102 30.423 32.500 0.041 0.000 1.239 226 K HN 0.332 nan 8.250 nan 0.000 0.489 227 L N 1.258 122.539 121.223 0.096 0.000 2.417 227 L HA 0.155 4.495 4.340 -0.000 0.000 0.268 227 L C 1.135 178.068 176.870 0.104 0.000 1.158 227 L CA -0.756 54.147 54.840 0.106 0.000 0.819 227 L CB 0.494 42.627 42.059 0.123 0.000 1.112 227 L HN 0.080 nan 8.230 nan 0.000 0.458 228 Q N 1.715 121.578 119.800 0.105 0.000 2.369 228 Q HA -0.058 4.282 4.340 -0.000 0.000 0.295 228 Q C 0.679 176.764 176.000 0.142 0.000 1.075 228 Q CA 0.171 56.044 55.803 0.117 0.000 0.941 228 Q CB 0.236 29.036 28.738 0.104 0.000 1.260 228 Q HN 0.480 nan 8.270 nan 0.000 0.417 229 N N 1.739 120.547 118.700 0.180 0.000 2.364 229 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 229 N C 1.381 177.048 175.510 0.262 0.000 1.022 229 N CA 0.874 54.061 53.050 0.228 0.000 0.883 229 N CB 0.128 38.789 38.487 0.289 0.000 0.965 229 N HN 0.539 nan 8.380 nan 0.000 0.438 230 E N 0.430 120.740 120.200 0.184 0.000 2.072 230 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 230 E C 1.523 178.207 176.600 0.140 0.000 0.985 230 E CA 1.368 57.858 56.400 0.150 0.000 0.801 230 E CB -0.415 29.347 29.700 0.102 0.000 0.750 230 E HN 0.214 nan 8.360 nan 0.000 0.452 231 T N 1.143 115.770 114.554 0.121 0.000 2.699 231 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 231 T C 1.749 176.470 174.700 0.034 0.000 1.036 231 T CA 1.412 63.566 62.100 0.089 0.000 1.147 231 T CB -0.445 68.489 68.868 0.111 0.000 0.862 231 T HN 0.175 nan 8.240 nan 0.000 0.446 232 L N 0.369 121.621 121.223 0.049 0.000 2.046 232 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 232 L C 2.240 179.063 176.870 -0.079 0.000 1.077 232 L CA 1.943 56.772 54.840 -0.019 0.000 0.747 232 L CB -0.625 41.420 42.059 -0.024 0.000 0.896 232 L HN 0.299 nan 8.230 nan 0.000 0.432 233 H N -1.107 117.936 119.070 -0.045 0.000 2.387 233 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 233 H C 2.148 177.376 175.328 -0.167 0.000 1.090 233 H CA 2.253 58.259 56.048 -0.070 0.000 1.332 233 H CB -0.086 29.657 29.762 -0.032 0.000 1.386 233 H HN 0.306 nan 8.280 nan 0.000 0.516 234 L N -0.617 120.532 121.223 -0.123 0.000 2.044 234 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 234 L C 2.749 179.050 176.870 -0.948 0.000 1.075 234 L CA 0.782 55.328 54.840 -0.490 0.000 0.747 234 L CB -0.464 41.350 42.059 -0.409 0.000 0.903 234 L HN 0.320 nan 8.230 nan 0.000 0.435 235 A N -0.302 122.181 122.820 -0.562 0.000 1.917 235 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 235 A C 2.334 179.784 177.584 -0.224 0.000 1.182 235 A CA 2.046 53.862 52.037 -0.369 0.000 0.633 235 A CB -0.913 18.018 19.000 -0.115 0.000 0.819 235 A HN 0.213 nan 8.150 nan 0.000 0.448 236 V N 1.156 120.968 119.914 -0.170 0.000 2.358 236 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 236 V C 2.496 178.571 176.094 -0.031 0.000 1.047 236 V CA 2.074 64.337 62.300 -0.063 0.000 1.035 236 V CB -0.950 30.837 31.823 -0.060 0.000 0.658 236 V HN 0.818 nan 8.190 nan 0.000 0.452 237 N N -0.371 118.270 118.700 -0.098 0.000 2.104 237 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 237 N C 1.983 177.560 175.510 0.113 0.000 1.024 237 N CA 1.743 54.786 53.050 -0.010 0.000 0.853 237 N CB -0.149 38.310 38.487 -0.047 0.000 1.008 237 N HN 0.481 nan 8.380 nan 0.000 0.424 238 Y N 1.431 121.719 120.300 -0.019 0.000 2.145 238 Y HA -0.055 4.495 4.550 -0.000 0.000 0.286 238 Y C 2.494 178.395 175.900 0.001 0.000 1.145 238 Y CA 0.330 58.410 58.100 -0.033 0.000 1.148 238 Y CB -0.918 37.497 38.460 -0.075 0.000 0.981 238 Y HN 0.036 nan 8.280 nan 0.000 0.507 239 I N 0.099 120.763 120.570 0.158 0.000 2.127 239 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 239 I C 2.090 178.264 176.117 0.095 0.000 1.075 239 I CA 1.732 63.100 61.300 0.113 0.000 1.334 239 I CB -0.400 37.656 38.000 0.093 0.000 1.040 239 I HN 0.109 nan 8.210 nan 0.000 0.405 240 D N 0.573 121.021 120.400 0.079 0.000 2.117 240 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 240 D C 2.387 178.574 176.300 -0.188 0.000 0.987 240 D CA 1.266 55.270 54.000 0.008 0.000 0.829 240 D CB -0.206 40.684 40.800 0.150 0.000 0.961 240 D HN 0.297 nan 8.370 nan 0.000 0.460 241 R N -0.554 119.923 120.500 -0.037 0.000 2.092 241 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 241 R C 2.245 178.487 176.300 -0.097 0.000 1.119 241 R CA 0.573 56.636 56.100 -0.062 0.000 0.970 241 R CB -0.378 29.934 30.300 0.020 0.000 0.864 241 R HN 0.156 nan 8.270 nan 0.000 0.440 242 F N 1.096 120.953 119.950 -0.155 0.000 2.186 242 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 242 F C 1.574 177.257 175.800 -0.195 0.000 1.090 242 F CA 1.304 59.216 58.000 -0.147 0.000 1.307 242 F CB 0.093 39.034 39.000 -0.099 0.000 1.019 242 F HN -0.095 nan 8.300 nan 0.000 0.489 243 L N -0.875 120.255 121.223 -0.155 0.000 2.552 243 L HA -0.056 4.284 4.340 -0.000 0.000 0.227 243 L C 2.059 178.576 176.870 -0.588 0.000 1.146 243 L CA 0.413 55.067 54.840 -0.310 0.000 0.858 243 L CB -0.654 41.273 42.059 -0.219 0.000 0.969 243 L HN 0.041 nan 8.230 nan 0.000 0.451 244 S N -0.525 114.797 115.700 -0.630 0.000 2.461 244 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 244 S C 1.870 176.335 174.600 -0.225 0.000 1.005 244 S CA 1.198 59.144 58.200 -0.425 0.000 0.942 244 S CB 0.154 63.175 63.200 -0.298 0.000 0.776 244 S HN 0.597 nan 8.310 nan 0.000 0.514 245 S N -0.696 114.835 115.700 -0.281 0.000 2.628 245 S HA 0.407 4.877 4.470 -0.000 0.000 0.246 245 S C 0.231 174.658 174.600 -0.288 0.000 1.062 245 S CA -0.400 57.654 58.200 -0.242 0.000 1.028 245 S CB 0.295 63.359 63.200 -0.227 0.000 0.985 245 S HN 0.135 nan 8.310 nan 0.000 0.551 246 M N 2.421 121.775 119.600 -0.411 0.000 2.243 246 M HA 0.501 4.981 4.480 -0.000 0.000 0.324 246 M C -0.903 175.287 176.300 -0.184 0.000 1.031 246 M CA -0.204 54.864 55.300 -0.387 0.000 0.949 246 M CB 1.473 33.595 32.600 -0.797 0.000 1.615 246 M HN -0.049 nan 8.290 nan 0.000 0.430 247 S N 2.374 118.022 115.700 -0.086 0.000 2.505 247 S HA 0.525 4.995 4.470 -0.000 0.000 0.276 247 S C -0.018 174.600 174.600 0.031 0.000 1.274 247 S CA -0.592 57.602 58.200 -0.009 0.000 1.053 247 S CB 0.615 63.814 63.200 -0.002 0.000 0.919 247 S HN 0.476 nan 8.310 nan 0.000 0.490 248 V N 5.038 124.995 119.914 0.072 0.000 2.604 248 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 248 V C -0.062 176.080 176.094 0.080 0.000 1.043 248 V CA -0.840 61.521 62.300 0.101 0.000 0.888 248 V CB 1.664 33.581 31.823 0.158 0.000 0.995 248 V HN 0.732 nan 8.190 nan 0.000 0.429 249 L N 4.378 125.644 121.223 0.070 0.000 2.399 249 L HA 0.466 4.806 4.340 -0.000 0.000 0.266 249 L C 1.949 178.857 176.870 0.062 0.000 1.114 249 L CA -0.605 54.270 54.840 0.058 0.000 0.804 249 L CB 0.849 42.938 42.059 0.049 0.000 1.146 249 L HN 0.812 nan 8.230 nan 0.000 0.451 250 R N 1.629 122.160 120.500 0.051 0.000 2.112 250 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 250 R C 1.530 177.862 176.300 0.053 0.000 1.137 250 R CA 1.763 57.892 56.100 0.047 0.000 0.944 250 R CB -1.118 29.201 30.300 0.031 0.000 0.857 250 R HN 0.829 nan 8.270 nan 0.000 0.435 251 G N 0.413 109.244 108.800 0.053 0.000 2.708 251 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.210 251 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.210 251 G C 1.104 176.092 174.900 0.146 0.000 1.141 251 G CA 0.136 45.277 45.100 0.067 0.000 0.788 251 G HN 0.204 nan 8.290 nan 0.000 0.531 252 K N -0.611 119.862 120.400 0.122 0.000 2.380 252 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 252 K C 1.960 178.592 176.600 0.053 0.000 1.070 252 K CA -0.378 55.977 56.287 0.113 0.000 1.040 252 K CB 0.003 32.551 32.500 0.081 0.000 0.903 252 K HN 0.293 nan 8.250 nan 0.000 0.549 253 L N 2.360 123.625 121.223 0.070 0.000 2.043 253 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 253 L C 2.523 179.414 176.870 0.034 0.000 1.075 253 L CA 2.049 56.924 54.840 0.059 0.000 0.752 253 L CB -0.373 41.729 42.059 0.072 0.000 0.891 253 L HN 0.244 nan 8.230 nan 0.000 0.432 254 Q N -1.166 118.664 119.800 0.049 0.000 2.096 254 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 254 Q C 2.221 178.202 176.000 -0.033 0.000 0.982 254 Q CA 2.174 57.996 55.803 0.032 0.000 0.850 254 Q CB -0.367 28.394 28.738 0.038 0.000 0.901 254 Q HN 0.524 nan 8.270 nan 0.000 0.422 255 L N -0.147 120.894 121.223 -0.303 0.000 2.042 255 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 255 L C 2.175 178.849 176.870 -0.327 0.000 1.076 255 L CA 1.485 55.934 54.840 -0.651 0.000 0.749 255 L CB -0.673 40.826 42.059 -0.934 0.000 0.893 255 L HN 0.169 nan 8.230 nan 0.000 0.432 256 V N 0.111 119.874 119.914 -0.251 0.000 2.252 256 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 256 V C 2.624 178.619 176.094 -0.164 0.000 1.056 256 V CA 1.993 64.114 62.300 -0.299 0.000 1.022 256 V CB -1.728 29.941 31.823 -0.257 0.000 0.641 256 V HN 0.643 nan 8.190 nan 0.000 0.445 257 G N -0.576 108.217 108.800 -0.013 0.000 2.446 257 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 257 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 257 G C 1.680 176.670 174.900 0.150 0.000 1.168 257 G CA 1.664 46.840 45.100 0.127 0.000 0.771 257 G HN 0.493 nan 8.290 nan 0.000 0.551 258 T N 1.640 116.297 114.554 0.172 0.000 2.746 258 T HA 0.028 4.378 4.350 -0.000 0.000 0.267 258 T C 2.802 177.438 174.700 -0.107 0.000 1.039 258 T CA 1.548 63.743 62.100 0.158 0.000 1.142 258 T CB -0.377 68.622 68.868 0.219 0.000 0.866 258 T HN 0.382 nan 8.240 nan 0.000 0.444 259 A N 1.406 124.130 122.820 -0.159 0.000 1.930 259 A HA 0.232 4.552 4.320 -0.000 0.000 0.217 259 A C 2.647 180.117 177.584 -0.191 0.000 1.175 259 A CA 1.675 53.578 52.037 -0.224 0.000 0.627 259 A CB -1.052 17.797 19.000 -0.252 0.000 0.815 259 A HN 0.499 nan 8.150 nan 0.000 0.443 260 A N -1.043 121.707 122.820 -0.117 0.000 1.902 260 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 260 A C 2.152 179.750 177.584 0.023 0.000 1.181 260 A CA 2.222 54.273 52.037 0.022 0.000 0.623 260 A CB -0.466 18.566 19.000 0.053 0.000 0.818 260 A HN 0.477 nan 8.150 nan 0.000 0.443 261 M N -0.942 118.619 119.600 -0.066 0.000 2.175 261 M HA -0.022 4.458 4.480 -0.000 0.000 0.264 261 M C 1.886 178.022 176.300 -0.272 0.000 1.063 261 M CA 1.318 56.572 55.300 -0.078 0.000 1.119 261 M CB -0.599 32.026 32.600 0.042 0.000 1.377 261 M HN 0.412 nan 8.290 nan 0.000 0.415 262 L N -0.603 120.253 121.223 -0.611 0.000 2.056 262 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 262 L C 1.990 178.716 176.870 -0.239 0.000 1.078 262 L CA 1.772 56.168 54.840 -0.739 0.000 0.749 262 L CB -0.560 41.049 42.059 -0.749 0.000 0.901 262 L HN 0.340 nan 8.230 nan 0.000 0.433 263 L N -0.651 120.498 121.223 -0.123 0.000 2.056 263 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 263 L C 2.694 179.669 176.870 0.174 0.000 1.078 263 L CA 1.115 55.955 54.840 -0.001 0.000 0.749 263 L CB -0.835 41.175 42.059 -0.081 0.000 0.901 263 L HN 0.373 nan 8.230 nan 0.000 0.433 264 A N -0.785 122.181 122.820 0.243 0.000 1.902 264 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 264 A C 2.498 180.210 177.584 0.214 0.000 1.181 264 A CA 2.155 54.349 52.037 0.261 0.000 0.623 264 A CB -0.616 18.426 19.000 0.069 0.000 0.818 264 A HN 0.374 nan 8.150 nan 0.000 0.443 265 S N -0.403 115.380 115.700 0.137 0.000 2.368 265 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 265 S C 1.952 176.631 174.600 0.132 0.000 1.029 265 S CA 1.549 59.836 58.200 0.146 0.000 0.988 265 S CB -0.203 63.109 63.200 0.187 0.000 0.838 265 S HN 0.619 nan 8.310 nan 0.000 0.462 266 K N 0.072 120.542 120.400 0.117 0.000 2.097 266 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 266 K C 1.834 178.512 176.600 0.131 0.000 1.050 266 K CA 1.199 57.547 56.287 0.103 0.000 0.938 266 K CB -0.246 32.302 32.500 0.080 0.000 0.718 266 K HN 0.329 nan 8.250 nan 0.000 0.442 267 F N 1.630 121.614 119.950 0.056 0.000 2.163 267 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 267 F C 2.264 178.093 175.800 0.048 0.000 1.094 267 F CA 1.560 59.599 58.000 0.065 0.000 1.290 267 F CB 0.225 39.296 39.000 0.117 0.000 1.017 267 F HN -0.047 nan 8.300 nan 0.000 0.483 268 E N -0.081 120.221 120.200 0.170 0.000 2.175 268 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 268 E C 0.474 177.079 176.600 0.008 0.000 0.934 268 E CA 0.098 56.545 56.400 0.079 0.000 0.870 268 E CB -0.127 29.693 29.700 0.200 0.000 0.838 268 E HN 0.082 nan 8.360 nan 0.000 0.474 269 E N 0.629 120.854 120.200 0.042 0.000 2.437 269 E HA -0.044 4.306 4.350 -0.000 0.000 0.263 269 E C 1.306 177.868 176.600 -0.064 0.000 1.030 269 E CA 0.227 56.639 56.400 0.020 0.000 0.934 269 E CB 0.590 30.334 29.700 0.072 0.000 0.943 269 E HN 0.260 nan 8.360 nan 0.000 0.444 270 I N 1.128 121.623 120.570 -0.126 0.000 2.193 270 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 270 I C 0.343 176.174 176.117 -0.477 0.000 1.084 270 I CA 1.251 62.343 61.300 -0.346 0.000 1.365 270 I CB -0.027 37.710 38.000 -0.439 0.000 1.064 270 I HN 0.365 nan 8.210 nan 0.000 0.410 271 Y N 1.794 122.103 120.300 0.015 0.000 2.447 271 Y HA 0.410 4.960 4.550 -0.000 0.000 0.325 271 Y C -2.215 173.703 175.900 0.031 0.000 0.976 271 Y CA -3.208 54.904 58.100 0.019 0.000 1.280 271 Y CB -0.238 38.230 38.460 0.014 0.000 1.104 271 Y HN -0.032 nan 8.280 nan 0.000 0.486 272 P HA 0.220 nan 4.420 nan 0.000 0.274 272 P C -2.661 174.714 177.300 0.125 0.000 1.246 272 P CA -1.547 61.635 63.100 0.136 0.000 0.795 272 P CB 0.503 32.278 31.700 0.125 0.000 1.006 273 P HA 0.296 nan 4.420 nan 0.000 0.280 273 P C -0.182 177.190 177.300 0.119 0.000 1.244 273 P CA -0.162 62.929 63.100 -0.016 0.000 0.784 273 P CB 0.460 31.914 31.700 -0.410 0.000 0.913 274 E N 0.392 120.626 120.200 0.057 0.000 2.442 274 E HA -0.015 4.335 4.350 -0.000 0.000 0.260 274 E C 1.210 177.916 176.600 0.177 0.000 1.148 274 E CA -0.296 56.162 56.400 0.096 0.000 0.976 274 E CB 0.337 30.069 29.700 0.054 0.000 0.967 274 E HN 0.136 nan 8.360 nan 0.000 0.454 275 V N 1.672 121.679 119.914 0.154 0.000 2.407 275 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 275 V C 2.014 178.212 176.094 0.172 0.000 1.055 275 V CA 2.032 64.437 62.300 0.175 0.000 1.049 275 V CB -1.057 30.817 31.823 0.086 0.000 0.662 275 V HN 0.823 nan 8.190 nan 0.000 0.455 276 A N 0.473 123.358 122.820 0.109 0.000 1.884 276 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 276 A C 2.167 179.801 177.584 0.084 0.000 1.197 276 A CA 2.378 54.467 52.037 0.087 0.000 0.637 276 A CB -0.633 18.402 19.000 0.058 0.000 0.827 276 A HN 0.613 nan 8.150 nan 0.000 0.450 277 E N -1.814 118.399 120.200 0.022 0.000 2.418 277 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 277 E C 1.349 177.832 176.600 -0.196 0.000 1.026 277 E CA 0.591 56.933 56.400 -0.098 0.000 0.862 277 E CB -0.163 29.360 29.700 -0.296 0.000 0.799 277 E HN 0.729 nan 8.360 nan 0.000 0.518 278 F N -0.707 119.217 119.950 -0.044 0.000 2.262 278 F HA -0.092 4.435 4.527 -0.000 0.000 0.292 278 F C 2.137 178.024 175.800 0.145 0.000 1.081 278 F CA 0.373 58.392 58.000 0.031 0.000 1.355 278 F CB -0.298 38.703 39.000 0.002 0.000 1.069 278 F HN -0.138 nan 8.300 nan 0.000 0.506 279 V N -0.241 119.853 119.914 0.300 0.000 2.278 279 V HA -0.411 3.709 4.120 -0.000 0.000 0.251 279 V C 2.800 179.025 176.094 0.218 0.000 1.062 279 V CA 2.631 65.078 62.300 0.244 0.000 1.038 279 V CB -1.786 30.142 31.823 0.175 0.000 0.646 279 V HN 0.555 nan 8.190 nan 0.000 0.447 280 Y N 0.405 120.812 120.300 0.179 0.000 2.315 280 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 280 Y C 2.266 178.282 175.900 0.194 0.000 1.154 280 Y CA 2.133 60.328 58.100 0.158 0.000 1.229 280 Y CB -0.903 37.639 38.460 0.135 0.000 0.980 280 Y HN 0.543 nan 8.280 nan 0.000 0.540 281 I N -1.351 119.379 120.570 0.266 0.000 3.030 281 I HA -0.030 4.140 4.170 -0.000 0.000 0.270 281 I C 1.873 178.236 176.117 0.411 0.000 1.211 281 I CA 1.420 62.915 61.300 0.324 0.000 1.479 281 I CB -0.753 37.466 38.000 0.366 0.000 1.105 281 I HN 0.294 nan 8.210 nan 0.000 0.447 282 T N -2.142 112.645 114.554 0.389 0.000 3.439 282 T HA 0.048 4.398 4.350 -0.000 0.000 0.251 282 T C 0.332 175.099 174.700 0.110 0.000 1.108 282 T CA 0.213 62.483 62.100 0.282 0.000 0.982 282 T CB -1.084 67.992 68.868 0.346 0.000 1.024 282 T HN 0.436 nan 8.240 nan 0.000 0.573 283 D N 1.726 122.200 120.400 0.122 0.000 2.737 283 D HA -0.149 4.491 4.640 -0.000 0.000 0.233 283 D C -0.077 176.237 176.300 0.024 0.000 1.155 283 D CA 1.416 55.451 54.000 0.059 0.000 0.667 283 D CB -1.697 39.117 40.800 0.024 0.000 1.060 283 D HN 0.623 nan 8.370 nan 0.000 0.427 284 D N -3.204 117.227 120.400 0.051 0.000 2.772 284 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 284 D C 1.103 177.370 176.300 -0.055 0.000 1.143 284 D CA 1.405 55.422 54.000 0.028 0.000 0.700 284 D CB -1.711 39.104 40.800 0.025 0.000 1.076 284 D HN 0.404 nan 8.370 nan 0.000 0.430 285 T N -1.620 112.848 114.554 -0.143 0.000 2.821 285 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 285 T C 0.704 175.067 174.700 -0.562 0.000 1.046 285 T CA 1.241 63.082 62.100 -0.431 0.000 1.139 285 T CB 0.003 68.473 68.868 -0.663 0.000 0.871 285 T HN 0.346 nan 8.240 nan 0.000 0.454 286 Y N 0.680 120.998 120.300 0.032 0.000 2.562 286 Y HA 0.469 5.019 4.550 -0.000 0.000 0.343 286 Y C 0.767 176.692 175.900 0.042 0.000 1.025 286 Y CA -1.780 56.339 58.100 0.032 0.000 1.082 286 Y CB 0.789 39.271 38.460 0.036 0.000 1.264 286 Y HN -0.091 nan 8.280 nan 0.000 0.478 287 T N -2.357 112.318 114.554 0.203 0.000 2.788 287 T HA 0.178 4.528 4.350 -0.000 0.000 0.287 287 T C 1.157 175.933 174.700 0.126 0.000 1.007 287 T CA -0.709 61.468 62.100 0.127 0.000 1.005 287 T CB 1.135 70.055 68.868 0.087 0.000 1.012 287 T HN 0.804 nan 8.240 nan 0.000 0.530 288 K N 0.442 120.898 120.400 0.094 0.000 2.032 288 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 288 K C 2.275 178.909 176.600 0.056 0.000 1.048 288 K CA 1.403 57.737 56.287 0.080 0.000 0.927 288 K CB -0.212 32.328 32.500 0.066 0.000 0.712 288 K HN 0.641 nan 8.250 nan 0.000 0.441 289 K N 0.473 120.901 120.400 0.046 0.000 2.209 289 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 289 K C 2.081 178.692 176.600 0.018 0.000 1.048 289 K CA 1.426 57.729 56.287 0.026 0.000 0.940 289 K CB 0.099 32.612 32.500 0.022 0.000 0.729 289 K HN 0.322 nan 8.250 nan 0.000 0.451 290 Q N -0.298 119.525 119.800 0.037 0.000 2.137 290 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 290 Q C 1.995 177.971 176.000 -0.039 0.000 0.960 290 Q CA 1.092 56.906 55.803 0.018 0.000 0.847 290 Q CB 0.291 29.077 28.738 0.080 0.000 0.915 290 Q HN 0.131 nan 8.270 nan 0.000 0.448 291 V N 1.039 120.938 119.914 -0.025 0.000 2.427 291 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 291 V C 2.136 178.189 176.094 -0.068 0.000 1.051 291 V CA 1.357 63.615 62.300 -0.070 0.000 1.048 291 V CB -0.492 31.322 31.823 -0.016 0.000 0.666 291 V HN 0.314 nan 8.190 nan 0.000 0.456 292 L N -0.572 120.634 121.223 -0.028 0.000 2.027 292 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 292 L C 2.789 179.655 176.870 -0.006 0.000 1.074 292 L CA 1.548 56.379 54.840 -0.015 0.000 0.745 292 L CB -0.660 41.402 42.059 0.004 0.000 0.898 292 L HN 0.166 nan 8.230 nan 0.000 0.433 293 R N -0.628 119.860 120.500 -0.021 0.000 2.127 293 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 293 R C 2.212 178.505 176.300 -0.011 0.000 1.134 293 R CA 1.466 57.555 56.100 -0.019 0.000 0.975 293 R CB -0.323 29.959 30.300 -0.030 0.000 0.865 293 R HN 0.253 nan 8.270 nan 0.000 0.447 294 M N 1.127 120.688 119.600 -0.065 0.000 2.077 294 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 294 M C 1.994 178.212 176.300 -0.137 0.000 1.070 294 M CA 1.695 56.919 55.300 -0.127 0.000 1.125 294 M CB -0.433 32.041 32.600 -0.211 0.000 1.339 294 M HN 0.048 nan 8.290 nan 0.000 0.409 295 E N -1.379 118.749 120.200 -0.120 0.000 2.070 295 E HA -0.347 4.003 4.350 -0.000 0.000 0.197 295 E C 2.079 178.613 176.600 -0.109 0.000 1.004 295 E CA 2.074 58.394 56.400 -0.133 0.000 0.805 295 E CB -0.421 29.220 29.700 -0.098 0.000 0.744 295 E HN 0.734 nan 8.360 nan 0.000 0.451 296 H N -0.345 118.653 119.070 -0.120 0.000 2.353 296 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 296 H C 2.033 177.295 175.328 -0.110 0.000 1.103 296 H CA 1.951 57.941 56.048 -0.096 0.000 1.293 296 H CB -0.091 29.647 29.762 -0.041 0.000 1.372 296 H HN 0.241 nan 8.280 nan 0.000 0.501 297 L N -0.639 120.612 121.223 0.047 0.000 2.095 297 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 297 L C 2.219 179.120 176.870 0.050 0.000 1.080 297 L CA 0.956 55.833 54.840 0.062 0.000 0.759 297 L CB -0.420 41.711 42.059 0.120 0.000 0.914 297 L HN 0.159 nan 8.230 nan 0.000 0.439 298 V N -0.124 119.742 119.914 -0.079 0.000 2.392 298 V HA -0.329 3.791 4.120 -0.000 0.000 0.249 298 V C 2.553 178.535 176.094 -0.187 0.000 1.059 298 V CA 2.084 64.305 62.300 -0.132 0.000 1.051 298 V CB -0.604 30.995 31.823 -0.374 0.000 0.658 298 V HN 0.424 nan 8.190 nan 0.000 0.455 299 L N -0.325 120.685 121.223 -0.356 0.000 1.994 299 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 299 L C 2.640 179.185 176.870 -0.542 0.000 1.071 299 L CA 2.156 56.609 54.840 -0.647 0.000 0.745 299 L CB -0.619 40.848 42.059 -0.987 0.000 0.892 299 L HN 0.312 nan 8.230 nan 0.000 0.431 300 K N -0.080 120.114 120.400 -0.344 0.000 2.034 300 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 300 K C 1.946 178.484 176.600 -0.103 0.000 1.051 300 K CA 2.077 58.266 56.287 -0.164 0.000 0.931 300 K CB -0.116 32.346 32.500 -0.063 0.000 0.715 300 K HN 0.097 nan 8.250 nan 0.000 0.446 301 V N 1.527 121.404 119.914 -0.061 0.000 2.307 301 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 301 V C 2.093 178.138 176.094 -0.082 0.000 1.045 301 V CA 1.538 63.798 62.300 -0.066 0.000 1.024 301 V CB -0.311 31.471 31.823 -0.068 0.000 0.651 301 V HN 0.335 nan 8.190 nan 0.000 0.449 302 L N 0.973 122.135 121.223 -0.101 0.000 2.610 302 L HA 0.033 4.373 4.340 -0.000 0.000 0.232 302 L C 1.253 178.046 176.870 -0.128 0.000 1.149 302 L CA 0.737 55.497 54.840 -0.133 0.000 0.872 302 L CB -1.354 40.571 42.059 -0.223 0.000 0.992 302 L HN 0.661 nan 8.230 nan 0.000 0.447 303 T N -3.595 110.895 114.554 -0.107 0.000 3.708 303 T HA -0.331 4.019 4.350 -0.000 0.000 0.375 303 T C 0.437 175.196 174.700 0.099 0.000 0.763 303 T CA 0.632 62.730 62.100 -0.004 0.000 1.915 303 T CB -2.616 66.263 68.868 0.019 0.000 1.783 303 T HN 0.366 nan 8.240 nan 0.000 0.734 304 F N -1.104 118.781 119.950 -0.108 0.000 3.021 304 F HA -0.175 4.352 4.527 -0.000 0.000 0.294 304 F C 0.559 176.294 175.800 -0.107 0.000 0.761 304 F CA 1.362 59.295 58.000 -0.110 0.000 1.102 304 F CB -1.379 37.575 39.000 -0.076 0.000 1.380 304 F HN 0.521 nan 8.300 nan 0.000 0.387 305 D N 1.723 122.117 120.400 -0.010 0.000 2.441 305 D HA 0.400 5.040 4.640 -0.000 0.000 0.221 305 D C 1.149 177.362 176.300 -0.145 0.000 1.156 305 D CA -0.110 53.870 54.000 -0.033 0.000 0.896 305 D CB 0.643 41.434 40.800 -0.015 0.000 1.028 305 D HN 0.281 nan 8.370 nan 0.000 0.509 306 L N 0.453 121.562 121.223 -0.191 0.000 2.642 306 L HA 0.224 4.564 4.340 -0.000 0.000 0.233 306 L C 1.277 177.885 176.870 -0.436 0.000 1.077 306 L CA -0.017 54.589 54.840 -0.389 0.000 0.879 306 L CB 0.253 41.976 42.059 -0.560 0.000 1.151 306 L HN 0.184 nan 8.230 nan 0.000 0.495 307 A N 1.731 124.363 122.820 -0.312 0.000 2.785 307 A HA 0.566 4.886 4.320 -0.000 0.000 0.294 307 A C 0.340 177.905 177.584 -0.032 0.000 1.597 307 A CA 0.142 52.096 52.037 -0.138 0.000 1.283 307 A CB -0.732 18.385 19.000 0.196 0.000 1.088 307 A HN 0.242 nan 8.150 nan 0.000 0.568 308 A N 4.085 126.873 122.820 -0.052 0.000 2.343 308 A HA 0.782 5.102 4.320 -0.000 0.000 0.316 308 A C -2.957 174.629 177.584 0.003 0.000 1.104 308 A CA -1.922 50.113 52.037 -0.004 0.000 0.768 308 A CB 0.955 19.976 19.000 0.035 0.000 1.213 308 A HN 0.458 nan 8.150 nan 0.000 0.456 309 P HA 0.261 nan 4.420 nan 0.000 0.267 309 P C 0.122 177.472 177.300 0.084 0.000 1.205 309 P CA 0.367 63.486 63.100 0.031 0.000 0.765 309 P CB 0.903 32.680 31.700 0.128 0.000 0.828 310 T N -1.351 113.227 114.554 0.040 0.000 2.927 310 T HA 0.323 4.673 4.350 -0.000 0.000 0.286 310 T C 1.146 175.866 174.700 0.033 0.000 1.040 310 T CA -0.762 61.357 62.100 0.031 0.000 1.010 310 T CB 0.446 69.282 68.868 -0.054 0.000 1.177 310 T HN -0.038 nan 8.240 nan 0.000 0.546 311 V N 1.448 121.328 119.914 -0.057 0.000 2.233 311 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 311 V C 2.894 178.843 176.094 -0.240 0.000 1.050 311 V CA 2.284 64.531 62.300 -0.088 0.000 1.010 311 V CB -1.122 30.698 31.823 -0.005 0.000 0.637 311 V HN 0.996 nan 8.190 nan 0.000 0.444 312 N N -0.462 117.871 118.700 -0.611 0.000 2.096 312 N HA -0.300 4.440 4.740 -0.000 0.000 0.195 312 N C 1.992 177.353 175.510 -0.248 0.000 1.017 312 N CA 2.152 54.941 53.050 -0.435 0.000 0.870 312 N CB -0.048 38.107 38.487 -0.552 0.000 1.024 312 N HN 0.622 nan 8.380 nan 0.000 0.434 313 Q N -0.952 118.711 119.800 -0.228 0.000 2.079 313 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 313 Q C 1.765 177.539 176.000 -0.378 0.000 0.974 313 Q CA 1.238 56.890 55.803 -0.252 0.000 0.840 313 Q CB -0.050 28.531 28.738 -0.262 0.000 0.898 313 Q HN 0.378 nan 8.270 nan 0.000 0.430 314 F N 0.251 119.999 119.950 -0.336 0.000 2.259 314 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 314 F C 1.951 177.216 175.800 -0.892 0.000 1.088 314 F CA 0.751 58.401 58.000 -0.583 0.000 1.358 314 F CB -0.084 38.591 39.000 -0.543 0.000 1.040 314 F HN 0.024 nan 8.300 nan 0.000 0.505 315 L N -0.765 120.183 121.223 -0.460 0.000 2.083 315 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 315 L C 2.343 178.723 176.870 -0.816 0.000 1.083 315 L CA 1.452 55.914 54.840 -0.630 0.000 0.752 315 L CB -0.865 40.898 42.059 -0.494 0.000 0.899 315 L HN 0.125 nan 8.230 nan 0.000 0.433 316 T N -1.177 113.125 114.554 -0.419 0.000 2.821 316 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 316 T C 1.895 176.540 174.700 -0.091 0.000 1.046 316 T CA 0.970 62.975 62.100 -0.159 0.000 1.139 316 T CB -0.030 68.807 68.868 -0.052 0.000 0.871 316 T HN 0.334 nan 8.240 nan 0.000 0.454 317 Q N 0.204 119.914 119.800 -0.150 0.000 2.050 317 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 317 Q C 2.120 178.206 176.000 0.143 0.000 0.980 317 Q CA 1.395 57.203 55.803 0.008 0.000 0.840 317 Q CB -0.599 28.154 28.738 0.026 0.000 0.898 317 Q HN 0.576 nan 8.270 nan 0.000 0.424 318 Y N -0.079 120.135 120.300 -0.143 0.000 2.200 318 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 318 Y C 2.232 177.918 175.900 -0.357 0.000 1.137 318 Y CA -0.046 57.841 58.100 -0.355 0.000 1.163 318 Y CB -0.950 37.154 38.460 -0.593 0.000 0.988 318 Y HN 0.010 nan 8.280 nan 0.000 0.518 319 F N -0.060 119.868 119.950 -0.035 0.000 2.154 319 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 319 F C 2.238 178.067 175.800 0.048 0.000 1.087 319 F CA 0.652 58.685 58.000 0.055 0.000 1.274 319 F CB -1.538 37.543 39.000 0.134 0.000 1.009 319 F HN 0.020 nan 8.300 nan 0.000 0.485 320 L N -0.872 120.459 121.223 0.180 0.000 2.189 320 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 320 L C 1.409 178.198 176.870 -0.135 0.000 1.097 320 L CA 1.296 56.123 54.840 -0.022 0.000 0.764 320 L CB -0.823 41.136 42.059 -0.166 0.000 0.900 320 L HN 0.251 nan 8.230 nan 0.000 0.436 321 H N 0.424 119.490 119.070 -0.008 0.000 2.727 321 H HA 0.244 4.800 4.556 -0.000 0.000 0.312 321 H C 0.103 175.470 175.328 0.066 0.000 1.204 321 H CA -0.016 56.011 56.048 -0.035 0.000 1.122 321 H CB 0.017 29.689 29.762 -0.149 0.000 1.453 321 H HN 0.484 nan 8.280 nan 0.000 0.514 322 Q N 0.777 120.687 119.800 0.184 0.000 2.235 322 Q HA 0.451 4.791 4.340 -0.000 0.000 0.256 322 Q C 0.042 176.105 176.000 0.104 0.000 0.951 322 Q CA -0.486 55.444 55.803 0.211 0.000 0.890 322 Q CB 1.885 30.764 28.738 0.234 0.000 1.279 322 Q HN 0.555 nan 8.270 nan 0.000 0.444 323 Q N 2.059 121.914 119.800 0.091 0.000 2.695 323 Q HA 0.431 4.771 4.340 -0.000 0.000 0.246 323 Q C -2.623 173.399 176.000 0.037 0.000 0.961 323 Q CA -1.397 54.435 55.803 0.049 0.000 0.708 323 Q CB 0.393 29.154 28.738 0.039 0.000 1.282 323 Q HN 0.471 nan 8.270 nan 0.000 0.482 324 P HA 0.824 nan 4.420 nan 0.000 0.310 324 P C -0.349 176.970 177.300 0.031 0.000 1.309 324 P CA -0.469 62.645 63.100 0.024 0.000 0.769 324 P CB 0.803 32.508 31.700 0.008 0.000 1.327 325 A N 1.033 123.866 122.820 0.021 0.000 2.454 325 A HA 0.288 4.608 4.320 -0.000 0.000 0.260 325 A C 0.211 177.778 177.584 -0.028 0.000 1.106 325 A CA -0.132 51.912 52.037 0.010 0.000 0.780 325 A CB -0.827 18.174 19.000 0.002 0.000 1.044 325 A HN 0.530 nan 8.150 nan 0.000 0.498 326 N N 1.814 120.483 118.700 -0.052 0.000 2.342 326 N HA 0.206 4.946 4.740 -0.000 0.000 0.293 326 N C 0.426 175.844 175.510 -0.153 0.000 1.026 326 N CA -0.535 52.460 53.050 -0.091 0.000 0.857 326 N CB 1.643 40.087 38.487 -0.073 0.000 1.256 326 N HN 0.499 nan 8.380 nan 0.000 0.484 327 C N 2.587 121.765 119.300 -0.204 0.000 2.464 327 C HA 0.086 4.546 4.460 -0.000 0.000 0.278 327 C C 2.297 177.108 174.990 -0.300 0.000 1.375 327 C CA 0.446 59.297 59.018 -0.279 0.000 1.761 327 C CB -0.354 27.120 27.740 -0.443 0.000 1.944 327 C HN 0.730 nan 8.230 nan 0.000 0.509 328 K N 0.489 120.720 120.400 -0.282 0.000 2.062 328 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 328 K C 1.888 178.458 176.600 -0.050 0.000 1.051 328 K CA 0.978 57.185 56.287 -0.133 0.000 0.941 328 K CB -0.182 32.254 32.500 -0.106 0.000 0.719 328 K HN 0.275 nan 8.250 nan 0.000 0.440 329 V N 1.893 121.758 119.914 -0.081 0.000 2.332 329 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 329 V C 2.005 178.076 176.094 -0.038 0.000 1.055 329 V CA 1.813 64.079 62.300 -0.056 0.000 1.038 329 V CB -0.362 31.415 31.823 -0.075 0.000 0.651 329 V HN 0.343 nan 8.190 nan 0.000 0.450 330 E N -0.052 120.018 120.200 -0.218 0.000 2.072 330 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 330 E C 2.407 179.033 176.600 0.043 0.000 0.985 330 E CA 1.556 57.672 56.400 -0.474 0.000 0.801 330 E CB -0.164 29.150 29.700 -0.643 0.000 0.750 330 E HN 0.542 nan 8.360 nan 0.000 0.452 331 S N 0.930 116.717 115.700 0.145 0.000 2.406 331 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 331 S C 1.817 176.592 174.600 0.292 0.000 1.020 331 S CA 0.385 58.795 58.200 0.349 0.000 0.965 331 S CB -0.023 63.452 63.200 0.459 0.000 0.798 331 S HN 0.093 nan 8.310 nan 0.000 0.488 332 L N 1.821 123.152 121.223 0.180 0.000 2.179 332 L HA 0.249 4.589 4.340 -0.000 0.000 0.208 332 L C 2.288 179.223 176.870 0.107 0.000 1.096 332 L CA 1.267 56.182 54.840 0.126 0.000 0.779 332 L CB -1.062 41.033 42.059 0.060 0.000 0.922 332 L HN 0.236 nan 8.230 nan 0.000 0.443 333 A N -0.944 121.998 122.820 0.204 0.000 1.930 333 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 333 A C 2.171 179.891 177.584 0.227 0.000 1.175 333 A CA 1.753 53.956 52.037 0.276 0.000 0.627 333 A CB -0.410 18.957 19.000 0.611 0.000 0.815 333 A HN 0.403 nan 8.150 nan 0.000 0.443 334 M N -1.666 118.113 119.600 0.299 0.000 2.099 334 M HA -0.055 4.425 4.480 -0.000 0.000 0.262 334 M C 2.163 178.443 176.300 -0.032 0.000 1.067 334 M CA 1.301 56.745 55.300 0.240 0.000 1.124 334 M CB -1.319 31.519 32.600 0.398 0.000 1.353 334 M HN 0.554 nan 8.290 nan 0.000 0.410 335 F N 1.608 121.285 119.950 -0.456 0.000 2.095 335 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 335 F C 2.016 177.496 175.800 -0.534 0.000 1.104 335 F CA 1.614 59.000 58.000 -1.023 0.000 1.232 335 F CB -0.490 37.951 39.000 -0.931 0.000 0.987 335 F HN 0.006 nan 8.300 nan 0.000 0.475 336 L N -0.411 120.504 121.223 -0.515 0.000 2.072 336 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 336 L C 2.836 179.473 176.870 -0.388 0.000 1.079 336 L CA 1.100 55.609 54.840 -0.551 0.000 0.752 336 L CB -1.683 40.148 42.059 -0.381 0.000 0.906 336 L HN 0.314 nan 8.230 nan 0.000 0.436 337 G N -0.181 108.501 108.800 -0.195 0.000 2.469 337 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 337 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 337 G C 1.477 176.316 174.900 -0.101 0.000 1.150 337 G CA 0.956 46.006 45.100 -0.082 0.000 0.763 337 G HN 0.402 nan 8.290 nan 0.000 0.561 338 E N -0.283 119.815 120.200 -0.171 0.000 2.152 338 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 338 E C 2.518 178.922 176.600 -0.325 0.000 0.983 338 E CA 0.176 56.439 56.400 -0.229 0.000 0.818 338 E CB -0.149 29.457 29.700 -0.156 0.000 0.758 338 E HN 0.449 nan 8.360 nan 0.000 0.467 339 L N 0.704 121.647 121.223 -0.466 0.000 2.191 339 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 339 L C 2.482 179.128 176.870 -0.372 0.000 1.103 339 L CA 1.165 55.734 54.840 -0.451 0.000 0.769 339 L CB -0.386 41.326 42.059 -0.578 0.000 0.908 339 L HN 0.226 nan 8.230 nan 0.000 0.438 340 S N -0.335 115.078 115.700 -0.478 0.000 2.481 340 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 340 S C 1.832 176.329 174.600 -0.172 0.000 0.996 340 S CA 0.534 58.360 58.200 -0.623 0.000 0.942 340 S CB -0.437 62.258 63.200 -0.841 0.000 0.768 340 S HN 0.399 nan 8.310 nan 0.000 0.520 341 L N 0.768 121.894 121.223 -0.162 0.000 2.141 341 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 341 L C 2.355 179.217 176.870 -0.012 0.000 1.094 341 L CA 0.718 55.505 54.840 -0.089 0.000 0.763 341 L CB -0.584 41.365 42.059 -0.184 0.000 0.908 341 L HN 0.310 nan 8.230 nan 0.000 0.437 342 I N -0.629 119.926 120.570 -0.024 0.000 2.286 342 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 342 I C 0.247 176.426 176.117 0.104 0.000 1.104 342 I CA 1.060 62.376 61.300 0.026 0.000 1.397 342 I CB -0.718 37.247 38.000 -0.058 0.000 1.072 342 I HN 0.175 nan 8.210 nan 0.000 0.417 343 D N 1.795 122.286 120.400 0.151 0.000 2.485 343 D HA 0.385 5.025 4.640 -0.000 0.000 0.221 343 D C 1.255 177.661 176.300 0.177 0.000 1.112 343 D CA -0.006 54.113 54.000 0.199 0.000 0.911 343 D CB 1.660 42.621 40.800 0.268 0.000 1.019 343 D HN 0.035 nan 8.370 nan 0.000 0.516 344 A N 2.285 125.158 122.820 0.089 0.000 1.883 344 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 344 A C 1.123 178.679 177.584 -0.047 0.000 1.186 344 A CA 1.141 53.197 52.037 0.031 0.000 0.624 344 A CB -0.080 18.903 19.000 -0.028 0.000 0.822 344 A HN 0.389 nan 8.150 nan 0.000 0.444 345 D N -0.897 119.457 120.400 -0.077 0.000 2.313 345 D HA 0.335 4.975 4.640 -0.000 0.000 0.239 345 D C -1.850 174.338 176.300 -0.188 0.000 1.142 345 D CA -2.103 51.811 54.000 -0.143 0.000 0.847 345 D CB 1.397 42.127 40.800 -0.117 0.000 1.082 345 D HN 0.125 nan 8.370 nan 0.000 0.480 346 P HA 0.037 nan 4.420 nan 0.000 0.264 346 P C 0.357 177.402 177.300 -0.426 0.000 1.259 346 P CA 0.080 62.918 63.100 -0.436 0.000 0.841 346 P CB 0.079 31.495 31.700 -0.473 0.000 1.232 347 Y N -0.003 120.292 120.300 -0.008 0.000 2.542 347 Y HA 0.113 4.663 4.550 -0.000 0.000 0.326 347 Y C 2.066 177.970 175.900 0.007 0.000 1.218 347 Y CA 0.343 58.490 58.100 0.078 0.000 1.277 347 Y CB -0.897 37.632 38.460 0.116 0.000 1.064 347 Y HN -0.081 nan 8.280 nan 0.000 0.499 348 L N -0.611 120.609 121.223 -0.004 0.000 2.416 348 L HA -0.028 4.312 4.340 -0.000 0.000 0.216 348 L C 1.901 178.705 176.870 -0.111 0.000 1.098 348 L CA 0.395 55.229 54.840 -0.011 0.000 0.840 348 L CB -0.076 41.973 42.059 -0.017 0.000 0.981 348 L HN 0.128 nan 8.230 nan 0.000 0.462 349 K N -0.006 120.202 120.400 -0.319 0.000 2.360 349 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 349 K C -0.443 175.916 176.600 -0.402 0.000 1.046 349 K CA 0.893 56.902 56.287 -0.463 0.000 0.945 349 K CB -0.079 31.965 32.500 -0.761 0.000 0.750 349 K HN 0.137 nan 8.250 nan 0.000 0.464 350 Y N 0.697 121.000 120.300 0.004 0.000 2.352 350 Y HA 0.303 4.853 4.550 -0.000 0.000 0.339 350 Y C 0.411 176.308 175.900 -0.006 0.000 0.992 350 Y CA -1.371 56.724 58.100 -0.008 0.000 1.100 350 Y CB 0.801 39.274 38.460 0.022 0.000 1.192 350 Y HN -0.203 nan 8.280 nan 0.000 0.458 351 L N 5.420 126.717 121.223 0.123 0.000 2.461 351 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 351 L C -1.314 175.558 176.870 0.003 0.000 1.197 351 L CA -1.347 53.519 54.840 0.042 0.000 0.836 351 L CB 0.484 42.543 42.059 0.001 0.000 1.105 351 L HN 0.466 nan 8.230 nan 0.000 0.477 352 P HA -0.191 nan 4.420 nan 0.000 0.218 352 P C 1.360 178.561 177.300 -0.165 0.000 1.146 352 P CA 1.352 64.451 63.100 -0.002 0.000 0.813 352 P CB 0.123 31.887 31.700 0.107 0.000 0.778 353 S N -1.986 113.413 115.700 -0.502 0.000 2.414 353 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 353 S C 1.905 176.423 174.600 -0.137 0.000 1.022 353 S CA 0.933 58.657 58.200 -0.794 0.000 0.958 353 S CB -1.484 61.032 63.200 -1.139 0.000 0.797 353 S HN -0.019 nan 8.310 nan 0.000 0.493 354 V N 2.304 122.109 119.914 -0.182 0.000 2.323 354 V HA -0.024 4.096 4.120 -0.000 0.000 0.244 354 V C 2.444 178.384 176.094 -0.256 0.000 1.041 354 V CA 1.444 63.550 62.300 -0.324 0.000 1.025 354 V CB -0.755 30.851 31.823 -0.360 0.000 0.656 354 V HN 0.454 nan 8.190 nan 0.000 0.451 355 I N 0.973 121.455 120.570 -0.147 0.000 2.179 355 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 355 I C 2.666 178.754 176.117 -0.048 0.000 1.088 355 I CA 1.655 62.886 61.300 -0.115 0.000 1.357 355 I CB -0.655 37.315 38.000 -0.050 0.000 1.051 355 I HN 0.288 nan 8.210 nan 0.000 0.409 356 A N 0.914 123.747 122.820 0.021 0.000 2.070 356 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 356 A C 2.367 180.185 177.584 0.390 0.000 1.159 356 A CA 1.722 53.845 52.037 0.143 0.000 0.656 356 A CB -1.188 17.848 19.000 0.060 0.000 0.800 356 A HN 0.498 nan 8.150 nan 0.000 0.453 357 G N -0.593 108.356 108.800 0.249 0.000 2.394 357 G HA2 0.092 4.052 3.960 -0.000 0.000 0.214 357 G HA3 0.092 4.052 3.960 -0.000 0.000 0.214 357 G C 1.730 176.494 174.900 -0.227 0.000 1.176 357 G CA 1.115 46.167 45.100 -0.079 0.000 0.786 357 G HN 0.714 nan 8.290 nan 0.000 0.533 358 A N 1.042 123.737 122.820 -0.209 0.000 1.930 358 A HA 0.374 4.694 4.320 -0.000 0.000 0.217 358 A C 2.743 180.343 177.584 0.026 0.000 1.175 358 A CA 2.050 53.997 52.037 -0.149 0.000 0.627 358 A CB -0.634 18.238 19.000 -0.212 0.000 0.815 358 A HN 0.700 nan 8.150 nan 0.000 0.443 359 A N -1.312 121.541 122.820 0.056 0.000 1.968 359 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 359 A C 1.988 179.703 177.584 0.218 0.000 1.169 359 A CA 1.412 53.494 52.037 0.075 0.000 0.638 359 A CB -0.630 18.388 19.000 0.031 0.000 0.812 359 A HN 0.629 nan 8.150 nan 0.000 0.446 360 F N 0.360 120.450 119.950 0.232 0.000 2.113 360 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 360 F C 2.222 178.232 175.800 0.349 0.000 1.103 360 F CA 2.252 60.473 58.000 0.369 0.000 1.248 360 F CB -0.673 38.636 39.000 0.515 0.000 0.999 360 F HN 0.496 nan 8.300 nan 0.000 0.475 361 H N -0.179 119.023 119.070 0.220 0.000 2.293 361 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 361 H C 2.056 177.403 175.328 0.032 0.000 1.082 361 H CA 2.410 58.518 56.048 0.101 0.000 1.308 361 H CB -0.657 29.193 29.762 0.146 0.000 1.375 361 H HN 0.319 nan 8.280 nan 0.000 0.495 362 L N 0.404 121.586 121.223 -0.070 0.000 2.141 362 L HA 0.051 4.391 4.340 -0.000 0.000 0.209 362 L C 2.386 179.227 176.870 -0.049 0.000 1.094 362 L CA 1.868 56.672 54.840 -0.059 0.000 0.763 362 L CB -1.242 40.850 42.059 0.056 0.000 0.908 362 L HN 0.433 nan 8.230 nan 0.000 0.437 363 A N -0.805 121.975 122.820 -0.066 0.000 1.930 363 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 363 A C 2.181 179.707 177.584 -0.096 0.000 1.175 363 A CA 1.754 53.757 52.037 -0.057 0.000 0.627 363 A CB -0.830 18.180 19.000 0.018 0.000 0.815 363 A HN 0.443 nan 8.150 nan 0.000 0.443 364 L N -2.211 118.888 121.223 -0.206 0.000 2.240 364 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 364 L C 2.086 178.880 176.870 -0.128 0.000 1.106 364 L CA 1.525 56.222 54.840 -0.239 0.000 0.793 364 L CB -0.658 41.126 42.059 -0.459 0.000 0.927 364 L HN 0.510 nan 8.230 nan 0.000 0.446 365 Y N -0.654 119.466 120.300 -0.299 0.000 2.365 365 Y HA -0.082 4.468 4.550 -0.000 0.000 0.293 365 Y C 2.285 178.123 175.900 -0.102 0.000 1.119 365 Y CA 1.687 59.642 58.100 -0.241 0.000 1.203 365 Y CB -0.312 37.908 38.460 -0.400 0.000 1.026 365 Y HN 0.132 nan 8.280 nan 0.000 0.549 366 T N -0.696 113.811 114.554 -0.078 0.000 2.812 366 T HA -0.102 4.248 4.350 -0.000 0.000 0.264 366 T C 1.996 176.649 174.700 -0.079 0.000 1.042 366 T CA 1.623 63.691 62.100 -0.052 0.000 1.140 366 T CB -0.553 68.392 68.868 0.130 0.000 0.870 366 T HN 0.119 nan 8.240 nan 0.000 0.445 367 V N 2.000 121.874 119.914 -0.067 0.000 2.256 367 V HA -0.097 4.023 4.120 -0.000 0.000 0.240 367 V C 2.926 178.971 176.094 -0.082 0.000 1.036 367 V CA 2.100 64.363 62.300 -0.061 0.000 1.008 367 V CB -1.064 30.727 31.823 -0.053 0.000 0.648 367 V HN 0.651 nan 8.190 nan 0.000 0.453 368 T N -3.105 111.395 114.554 -0.089 0.000 3.033 368 T HA 0.353 4.703 4.350 -0.000 0.000 0.248 368 T C 1.622 176.267 174.700 -0.091 0.000 1.040 368 T CA 1.183 63.239 62.100 -0.073 0.000 1.133 368 T CB 0.696 69.535 68.868 -0.048 0.000 0.895 368 T HN 0.982 nan 8.240 nan 0.000 0.465 369 G N 0.982 109.701 108.800 -0.136 0.000 2.232 369 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 369 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 369 G C 0.019 174.960 174.900 0.069 0.000 0.996 369 G CA -0.062 44.931 45.100 -0.178 0.000 0.626 369 G HN 0.667 nan 8.290 nan 0.000 0.509 370 Q N 0.820 120.660 119.800 0.066 0.000 2.443 370 Q HA 0.628 4.968 4.340 -0.000 0.000 0.232 370 Q C 0.386 176.494 176.000 0.180 0.000 1.026 370 Q CA 0.464 56.336 55.803 0.115 0.000 0.924 370 Q CB 0.889 29.663 28.738 0.060 0.000 1.256 370 Q HN 0.317 nan 8.270 nan 0.000 0.519 371 S N -0.178 115.647 115.700 0.207 0.000 2.758 371 S HA 0.264 4.734 4.470 -0.000 0.000 0.292 371 S C -1.084 173.755 174.600 0.399 0.000 1.131 371 S CA -0.853 57.553 58.200 0.342 0.000 0.997 371 S CB 0.499 63.882 63.200 0.305 0.000 1.111 371 S HN 0.624 nan 8.310 nan 0.000 0.552 372 W N 5.492 127.045 121.300 0.421 0.000 2.607 372 W HA 0.090 4.750 4.660 -0.000 0.000 0.336 372 W C -2.606 173.986 176.519 0.121 0.000 1.439 372 W CA -1.165 56.319 57.345 0.232 0.000 1.346 372 W CB -0.145 29.329 29.460 0.023 0.000 1.425 372 W HN 0.347 nan 8.180 nan 0.000 0.565 373 P HA -0.006 nan 4.420 nan 0.000 0.274 373 P C 0.308 177.420 177.300 -0.315 0.000 1.237 373 P CA 0.192 63.183 63.100 -0.182 0.000 0.793 373 P CB 1.092 32.732 31.700 -0.101 0.000 0.977 374 E N 1.311 121.416 120.200 -0.158 0.000 2.153 374 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 374 E C 1.802 178.291 176.600 -0.186 0.000 0.988 374 E CA 1.942 58.261 56.400 -0.135 0.000 0.811 374 E CB -0.725 28.937 29.700 -0.062 0.000 0.746 374 E HN 0.471 nan 8.360 nan 0.000 0.466 375 S N -0.851 114.737 115.700 -0.186 0.000 2.474 375 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 375 S C 1.770 176.134 174.600 -0.392 0.000 0.997 375 S CA 0.665 58.760 58.200 -0.175 0.000 0.949 375 S CB -0.139 63.045 63.200 -0.027 0.000 0.766 375 S HN 0.319 nan 8.310 nan 0.000 0.517 376 L N -0.207 120.659 121.223 -0.595 0.000 2.556 376 L HA 0.403 4.743 4.340 -0.000 0.000 0.226 376 L C 2.029 178.551 176.870 -0.580 0.000 1.089 376 L CA 0.105 54.431 54.840 -0.857 0.000 0.864 376 L CB -0.110 41.105 42.059 -1.407 0.000 1.067 376 L HN 0.272 nan 8.230 nan 0.000 0.477 377 I N -0.179 120.151 120.570 -0.400 0.000 2.252 377 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 377 I C 2.547 178.625 176.117 -0.066 0.000 1.102 377 I CA 1.336 62.589 61.300 -0.078 0.000 1.385 377 I CB -0.093 37.898 38.000 -0.016 0.000 1.064 377 I HN 0.200 nan 8.210 nan 0.000 0.414 378 R N 0.356 120.783 120.500 -0.122 0.000 2.093 378 R HA -0.101 4.239 4.340 -0.000 0.000 0.224 378 R C 2.334 178.557 176.300 -0.128 0.000 1.101 378 R CA 0.717 56.761 56.100 -0.094 0.000 0.979 378 R CB -0.192 30.061 30.300 -0.078 0.000 0.877 378 R HN 0.230 nan 8.270 nan 0.000 0.441 379 K N 0.706 120.978 120.400 -0.214 0.000 2.026 379 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 379 K C 1.684 178.103 176.600 -0.300 0.000 1.048 379 K CA 2.030 58.150 56.287 -0.279 0.000 0.929 379 K CB 0.053 32.296 32.500 -0.430 0.000 0.713 379 K HN 0.271 nan 8.250 nan 0.000 0.439 380 T N -4.096 110.307 114.554 -0.252 0.000 3.040 380 T HA 0.199 4.549 4.350 -0.000 0.000 0.252 380 T C 1.404 175.909 174.700 -0.326 0.000 1.064 380 T CA 0.690 62.656 62.100 -0.225 0.000 1.110 380 T CB 0.393 69.161 68.868 -0.166 0.000 0.921 380 T HN 0.379 nan 8.240 nan 0.000 0.480 381 G N 0.848 109.557 108.800 -0.151 0.000 2.179 381 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 381 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 381 G C -0.288 174.654 174.900 0.071 0.000 0.977 381 G CA 0.026 45.089 45.100 -0.061 0.000 0.641 381 G HN 0.577 nan 8.290 nan 0.000 0.533 382 Y N 2.451 122.826 120.300 0.125 0.000 2.425 382 Y HA 0.535 5.085 4.550 -0.000 0.000 0.347 382 Y C 1.434 177.434 175.900 0.167 0.000 0.976 382 Y CA -0.856 57.297 58.100 0.088 0.000 1.190 382 Y CB 0.332 38.799 38.460 0.011 0.000 1.136 382 Y HN 0.323 nan 8.280 nan 0.000 0.517 383 T N -0.468 114.218 114.554 0.219 0.000 2.726 383 T HA 0.086 4.436 4.350 -0.000 0.000 0.294 383 T C 1.141 175.862 174.700 0.034 0.000 1.013 383 T CA -0.589 61.600 62.100 0.148 0.000 0.996 383 T CB 0.694 69.601 68.868 0.066 0.000 1.016 383 T HN 0.542 nan 8.240 nan 0.000 0.529 384 L N 0.154 121.385 121.223 0.014 0.000 2.217 384 L HA 0.198 4.538 4.340 -0.000 0.000 0.211 384 L C 2.473 179.220 176.870 -0.206 0.000 1.107 384 L CA 1.670 56.408 54.840 -0.170 0.000 0.783 384 L CB -1.076 40.908 42.059 -0.125 0.000 0.919 384 L HN 0.891 nan 8.230 nan 0.000 0.442 385 E N -0.904 119.226 120.200 -0.117 0.000 2.208 385 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 385 E C 2.275 178.800 176.600 -0.125 0.000 0.988 385 E CA 1.062 57.398 56.400 -0.108 0.000 0.828 385 E CB -0.089 29.576 29.700 -0.059 0.000 0.763 385 E HN 0.646 nan 8.360 nan 0.000 0.478 386 S N -0.433 115.187 115.700 -0.133 0.000 2.414 386 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 386 S C 1.897 176.332 174.600 -0.275 0.000 1.022 386 S CA 0.632 58.736 58.200 -0.159 0.000 0.958 386 S CB -0.375 62.763 63.200 -0.103 0.000 0.797 386 S HN 0.313 nan 8.310 nan 0.000 0.493 387 L N 1.046 122.046 121.223 -0.371 0.000 2.478 387 L HA 0.148 4.488 4.340 -0.000 0.000 0.223 387 L C 2.664 179.322 176.870 -0.353 0.000 1.140 387 L CA 0.550 55.110 54.840 -0.467 0.000 0.842 387 L CB -0.355 41.321 42.059 -0.639 0.000 0.953 387 L HN 0.351 nan 8.230 nan 0.000 0.452 388 K N 0.987 121.230 120.400 -0.261 0.000 2.001 388 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 388 K C -0.405 176.109 176.600 -0.143 0.000 1.050 388 K CA 1.703 57.878 56.287 -0.186 0.000 0.934 388 K CB -0.846 31.571 32.500 -0.139 0.000 0.718 388 K HN 0.127 nan 8.250 nan 0.000 0.443 389 P HA -0.234 nan 4.420 nan 0.000 0.217 389 P C 1.607 178.855 177.300 -0.087 0.000 1.158 389 P CA 1.330 64.405 63.100 -0.041 0.000 0.887 389 P CB -0.136 31.577 31.700 0.022 0.000 0.792 390 C N -1.809 117.275 119.300 -0.359 0.000 2.450 390 C HA -0.008 4.452 4.460 -0.000 0.000 0.279 390 C C 2.522 177.342 174.990 -0.283 0.000 1.335 390 C CA 0.287 58.878 59.018 -0.712 0.000 1.749 390 C CB -2.005 25.089 27.740 -1.077 0.000 1.963 390 C HN 0.093 nan 8.230 nan 0.000 0.501 391 L N 0.552 121.653 121.223 -0.203 0.000 2.109 391 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 391 L C 2.391 179.277 176.870 0.026 0.000 1.086 391 L CA 1.804 56.593 54.840 -0.085 0.000 0.760 391 L CB -0.552 41.434 42.059 -0.122 0.000 0.910 391 L HN 0.222 nan 8.230 nan 0.000 0.437 392 M N -1.049 118.558 119.600 0.011 0.000 2.086 392 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 392 M C 1.923 178.298 176.300 0.125 0.000 1.067 392 M CA 1.517 56.863 55.300 0.076 0.000 1.116 392 M CB -1.310 31.313 32.600 0.038 0.000 1.348 392 M HN 0.243 nan 8.290 nan 0.000 0.407 393 D N 0.455 120.916 120.400 0.101 0.000 2.084 393 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 393 D C 2.093 178.538 176.300 0.241 0.000 0.990 393 D CA 1.095 55.169 54.000 0.124 0.000 0.826 393 D CB -0.234 40.626 40.800 0.099 0.000 0.971 393 D HN 0.167 nan 8.370 nan 0.000 0.453 394 L N 0.498 121.887 121.223 0.278 0.000 2.056 394 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 394 L C 2.259 179.271 176.870 0.236 0.000 1.078 394 L CA 1.710 56.699 54.840 0.249 0.000 0.749 394 L CB -0.823 41.292 42.059 0.093 0.000 0.901 394 L HN 0.086 nan 8.230 nan 0.000 0.433 395 H N -0.877 118.274 119.070 0.135 0.000 2.289 395 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 395 H C 2.200 177.623 175.328 0.159 0.000 1.091 395 H CA 2.148 58.294 56.048 0.163 0.000 1.274 395 H CB 0.017 29.849 29.762 0.118 0.000 1.364 395 H HN 0.331 nan 8.280 nan 0.000 0.490 396 Q N -0.403 119.447 119.800 0.082 0.000 2.077 396 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 396 Q C 2.429 178.454 176.000 0.042 0.000 0.989 396 Q CA 2.168 57.977 55.803 0.009 0.000 0.853 396 Q CB -0.798 27.975 28.738 0.057 0.000 0.907 396 Q HN 0.541 nan 8.270 nan 0.000 0.418 397 T N 0.646 115.279 114.554 0.131 0.000 2.746 397 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 397 T C 1.576 176.359 174.700 0.138 0.000 1.039 397 T CA 1.318 63.508 62.100 0.149 0.000 1.142 397 T CB -0.446 68.548 68.868 0.210 0.000 0.866 397 T HN 0.277 nan 8.240 nan 0.000 0.444 398 Y N 1.817 122.107 120.300 -0.016 0.000 2.181 398 Y HA -0.044 4.506 4.550 -0.000 0.000 0.288 398 Y C 1.934 177.834 175.900 -0.001 0.000 1.146 398 Y CA 0.672 58.769 58.100 -0.005 0.000 1.164 398 Y CB -0.805 37.675 38.460 0.034 0.000 0.982 398 Y HN 0.163 nan 8.280 nan 0.000 0.515 399 L N 0.010 121.167 121.223 -0.110 0.000 1.976 399 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 399 L C 2.051 178.875 176.870 -0.077 0.000 1.071 399 L CA 1.941 56.664 54.840 -0.194 0.000 0.746 399 L CB -0.533 41.387 42.059 -0.231 0.000 0.890 399 L HN -0.038 nan 8.230 nan 0.000 0.432 400 K N 0.192 120.586 120.400 -0.010 0.000 2.569 400 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 400 K C 1.771 178.427 176.600 0.094 0.000 1.026 400 K CA 0.377 56.687 56.287 0.038 0.000 1.093 400 K CB 0.008 32.540 32.500 0.054 0.000 0.849 400 K HN 0.264 nan 8.250 nan 0.000 0.509 401 A N 2.359 125.237 122.820 0.097 0.000 1.898 401 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 401 A C -0.567 177.109 177.584 0.153 0.000 1.181 401 A CA 0.914 53.036 52.037 0.141 0.000 0.620 401 A CB -0.976 18.148 19.000 0.206 0.000 0.819 401 A HN 0.171 nan 8.150 nan 0.000 0.442 402 P HA 0.084 nan 4.420 nan 0.000 0.233 402 P C 1.093 178.448 177.300 0.092 0.000 1.167 402 P CA 1.729 64.888 63.100 0.098 0.000 0.770 402 P CB 0.062 31.797 31.700 0.058 0.000 0.837 403 Q N -1.233 118.623 119.800 0.093 0.000 2.179 403 Q HA 0.053 4.393 4.340 -0.000 0.000 0.213 403 Q C 0.404 176.457 176.000 0.088 0.000 0.833 403 Q CA -0.133 55.712 55.803 0.071 0.000 0.990 403 Q CB -0.920 27.842 28.738 0.039 0.000 1.132 403 Q HN 0.334 nan 8.270 nan 0.000 0.493 404 H N -0.251 118.846 119.070 0.044 0.000 2.582 404 H HA 0.558 5.114 4.556 -0.000 0.000 0.345 404 H C 1.236 176.594 175.328 0.049 0.000 1.104 404 H CA 0.374 56.450 56.048 0.046 0.000 1.390 404 H CB 1.740 31.535 29.762 0.055 0.000 1.461 404 H HN 0.276 nan 8.280 nan 0.000 0.551 405 A N 4.585 127.351 122.820 -0.090 0.000 1.972 405 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 405 A C 0.954 178.646 177.584 0.181 0.000 1.169 405 A CA 0.916 52.971 52.037 0.029 0.000 0.635 405 A CB -0.071 18.893 19.000 -0.059 0.000 0.810 405 A HN 0.675 nan 8.150 nan 0.000 0.446 406 Q N -0.119 119.931 119.800 0.417 0.000 2.279 406 Q HA 0.396 4.736 4.340 -0.000 0.000 0.256 406 Q C 0.254 176.387 176.000 0.220 0.000 0.937 406 Q CA 0.160 56.147 55.803 0.306 0.000 0.933 406 Q CB 1.278 30.196 28.738 0.300 0.000 1.189 406 Q HN 0.390 nan 8.270 nan 0.000 0.417 407 Q N 0.604 120.499 119.800 0.158 0.000 2.140 407 Q HA 0.189 4.529 4.340 -0.000 0.000 0.227 407 Q C 0.703 176.784 176.000 0.134 0.000 0.798 407 Q CA 0.059 55.946 55.803 0.140 0.000 0.987 407 Q CB 0.938 29.752 28.738 0.127 0.000 1.161 407 Q HN 0.560 nan 8.270 nan 0.000 0.480 408 S N 1.135 116.910 115.700 0.125 0.000 2.370 408 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 408 S C 1.930 176.621 174.600 0.151 0.000 1.033 408 S CA 1.004 59.275 58.200 0.119 0.000 1.011 408 S CB -0.049 63.213 63.200 0.103 0.000 0.852 408 S HN 0.331 nan 8.310 nan 0.000 0.457 409 I N 1.023 121.695 120.570 0.170 0.000 2.142 409 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 409 I C 2.691 179.079 176.117 0.452 0.000 1.078 409 I CA 1.230 62.702 61.300 0.287 0.000 1.343 409 I CB -0.299 37.787 38.000 0.144 0.000 1.046 409 I HN 0.169 nan 8.210 nan 0.000 0.405 410 R N 0.404 121.133 120.500 0.380 0.000 2.127 410 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 410 R C 2.180 178.596 176.300 0.192 0.000 1.134 410 R CA 1.138 57.438 56.100 0.333 0.000 0.975 410 R CB -0.189 30.269 30.300 0.264 0.000 0.865 410 R HN 0.377 nan 8.270 nan 0.000 0.447 411 E N 0.567 120.867 120.200 0.167 0.000 2.107 411 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 411 E C 1.780 178.441 176.600 0.101 0.000 0.982 411 E CA 0.909 57.375 56.400 0.110 0.000 0.809 411 E CB -0.077 29.677 29.700 0.090 0.000 0.756 411 E HN 0.310 nan 8.360 nan 0.000 0.459 412 K N 0.085 120.562 120.400 0.128 0.000 2.097 412 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 412 K C 1.246 177.839 176.600 -0.012 0.000 1.049 412 K CA 1.064 57.385 56.287 0.057 0.000 0.933 412 K CB -0.133 32.391 32.500 0.041 0.000 0.717 412 K HN 0.086 nan 8.250 nan 0.000 0.442 413 Y N 0.776 121.099 120.300 0.038 0.000 2.471 413 Y HA 0.146 4.696 4.550 -0.000 0.000 0.286 413 Y C 1.368 177.244 175.900 -0.040 0.000 1.188 413 Y CA 0.245 58.322 58.100 -0.039 0.000 1.286 413 Y CB 0.505 38.800 38.460 -0.275 0.000 1.072 413 Y HN 0.008 nan 8.280 nan 0.000 0.517 414 K N 0.206 120.655 120.400 0.082 0.000 2.314 414 K HA -0.042 4.278 4.320 -0.000 0.000 0.198 414 K C 0.612 177.235 176.600 0.038 0.000 1.045 414 K CA -0.024 56.288 56.287 0.042 0.000 0.988 414 K CB 0.072 32.591 32.500 0.032 0.000 0.783 414 K HN 0.258 nan 8.250 nan 0.000 0.484 415 N N 1.008 119.735 118.700 0.045 0.000 2.458 415 N HA -0.081 4.659 4.740 -0.000 0.000 0.258 415 N C 0.962 176.448 175.510 -0.040 0.000 1.219 415 N CA 0.005 53.052 53.050 -0.004 0.000 0.902 415 N CB 0.888 39.363 38.487 -0.019 0.000 1.076 415 N HN 0.044 nan 8.380 nan 0.000 0.455 416 S N 3.448 119.099 115.700 -0.082 0.000 2.419 416 S HA -0.249 4.221 4.470 -0.000 0.000 0.235 416 S C 1.742 176.178 174.600 -0.274 0.000 1.019 416 S CA 1.131 59.253 58.200 -0.130 0.000 0.982 416 S CB -0.212 62.924 63.200 -0.106 0.000 0.789 416 S HN 0.808 nan 8.310 nan 0.000 0.490 417 K N 0.865 121.084 120.400 -0.302 0.000 2.059 417 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 417 K C 0.683 176.950 176.600 -0.554 0.000 1.050 417 K CA 1.716 57.722 56.287 -0.469 0.000 0.927 417 K CB -0.403 31.764 32.500 -0.556 0.000 0.714 417 K HN 0.541 nan 8.250 nan 0.000 0.447 418 Y N 0.711 120.899 120.300 -0.188 0.000 2.645 418 Y HA 0.183 4.733 4.550 -0.000 0.000 0.307 418 Y C -0.228 175.724 175.900 0.087 0.000 1.151 418 Y CA -0.077 58.010 58.100 -0.022 0.000 1.291 418 Y CB -0.408 38.051 38.460 -0.003 0.000 1.135 418 Y HN 0.205 nan 8.280 nan 0.000 0.523 419 H N -1.545 117.583 119.070 0.096 0.000 2.971 419 H HA -0.214 4.342 4.556 -0.000 0.000 0.281 419 H C 1.574 176.938 175.328 0.060 0.000 1.131 419 H CA 0.845 56.929 56.048 0.060 0.000 1.166 419 H CB -1.532 28.263 29.762 0.055 0.000 1.311 419 H HN 0.638 nan 8.280 nan 0.000 0.349 420 G N 0.323 109.207 108.800 0.140 0.000 2.350 420 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.298 420 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.298 420 G C 1.059 175.989 174.900 0.051 0.000 1.037 420 G CA 1.180 46.329 45.100 0.082 0.000 1.074 420 G HN 0.904 nan 8.290 nan 0.000 0.511 421 V N -1.823 118.123 119.914 0.054 0.000 3.041 421 V HA 0.078 4.198 4.120 -0.000 0.000 0.260 421 V C 2.463 178.413 176.094 -0.240 0.000 1.105 421 V CA 2.086 64.370 62.300 -0.028 0.000 1.125 421 V CB 0.027 31.872 31.823 0.036 0.000 0.730 421 V HN 1.198 nan 8.190 nan 0.000 0.479 422 S N 0.052 115.471 115.700 -0.469 0.000 2.607 422 S HA 0.189 4.659 4.470 -0.000 0.000 0.224 422 S C 1.537 176.014 174.600 -0.205 0.000 0.969 422 S CA 0.800 58.561 58.200 -0.732 0.000 0.927 422 S CB -0.522 62.170 63.200 -0.846 0.000 0.772 422 S HN 0.612 nan 8.310 nan 0.000 0.533 423 L N 0.322 121.485 121.223 -0.100 0.000 2.640 423 L HA 0.415 4.755 4.340 -0.000 0.000 0.230 423 L C 0.509 177.377 176.870 -0.003 0.000 1.123 423 L CA -0.125 54.697 54.840 -0.029 0.000 0.900 423 L CB -0.103 41.948 42.059 -0.012 0.000 1.146 423 L HN 0.272 nan 8.230 nan 0.000 0.484 424 L N 1.029 122.264 121.223 0.019 0.000 2.461 424 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 424 L C 0.244 177.142 176.870 0.047 0.000 1.197 424 L CA -0.100 54.775 54.840 0.058 0.000 0.836 424 L CB 0.349 42.477 42.059 0.114 0.000 1.105 424 L HN 0.156 nan 8.230 nan 0.000 0.477 425 N N 4.273 122.981 118.700 0.015 0.000 2.411 425 N HA 0.220 4.960 4.740 -0.000 0.000 0.259 425 N C -2.214 173.272 175.510 -0.039 0.000 1.103 425 N CA -1.148 51.879 53.050 -0.039 0.000 0.954 425 N CB 0.445 38.915 38.487 -0.029 0.000 1.085 425 N HN 0.319 nan 8.380 nan 0.000 0.485 426 P HA 0.176 nan 4.420 nan 0.000 0.269 426 P C -2.485 174.829 177.300 0.024 0.000 1.217 426 P CA -0.771 62.215 63.100 -0.191 0.000 0.783 426 P CB -0.358 30.944 31.700 -0.665 0.000 0.898 427 P HA 0.180 nan 4.420 nan 0.000 0.274 427 P C 1.016 178.456 177.300 0.233 0.000 1.231 427 P CA 0.063 63.272 63.100 0.181 0.000 0.790 427 P CB 0.150 31.998 31.700 0.248 0.000 0.951 428 E N 1.072 121.360 120.200 0.147 0.000 2.028 428 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 428 E C 1.005 177.736 176.600 0.219 0.000 0.988 428 E CA 1.908 58.392 56.400 0.140 0.000 0.799 428 E CB -1.103 28.644 29.700 0.078 0.000 0.755 428 E HN 0.715 nan 8.360 nan 0.000 0.447 429 T N -4.252 110.404 114.554 0.169 0.000 2.858 429 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 429 T C 0.773 175.501 174.700 0.047 0.000 1.052 429 T CA -0.253 61.912 62.100 0.107 0.000 1.009 429 T CB 1.385 70.298 68.868 0.076 0.000 1.241 429 T HN 0.115 nan 8.240 nan 0.000 0.542 430 L N -0.637 120.541 121.223 -0.076 0.000 2.717 430 L HA 0.363 4.703 4.340 -0.000 0.000 0.239 430 L C -0.453 176.341 176.870 -0.126 0.000 1.086 430 L CA -0.522 54.242 54.840 -0.126 0.000 0.897 430 L CB -0.321 41.557 42.059 -0.301 0.000 1.214 430 L HN 0.764 nan 8.230 nan 0.000 0.508 431 N N 1.520 120.186 118.700 -0.055 0.000 2.482 431 N HA -0.144 4.596 4.740 -0.000 0.000 0.288 431 N C -1.064 174.401 175.510 -0.075 0.000 1.319 431 N CA 0.551 53.580 53.050 -0.036 0.000 0.671 431 N CB -1.210 37.285 38.487 0.014 0.000 0.911 431 N HN 0.201 nan 8.380 nan 0.000 0.531 432 L N 0.000 121.179 121.223 -0.073 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 432 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502