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 1h25_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.957 176.094 -0.228 0.000 1.182 175 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 175 V CB 0.000 31.908 31.823 0.142 0.000 1.184 176 P HA -0.102 nan 4.420 nan 0.000 0.225 176 P C 1.031 178.219 177.300 -0.187 0.000 1.141 176 P CA 1.637 64.449 63.100 -0.481 0.000 0.774 176 P CB 0.144 31.646 31.700 -0.330 0.000 0.760 177 D N -1.542 118.748 120.400 -0.184 0.000 2.133 177 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 177 D C 1.036 177.122 176.300 -0.357 0.000 0.997 177 D CA 1.642 55.440 54.000 -0.337 0.000 0.840 177 D CB -0.559 39.932 40.800 -0.516 0.000 0.947 177 D HN 0.386 nan 8.370 nan 0.000 0.452 178 Y N -1.320 119.041 120.300 0.101 0.000 2.527 178 Y HA 0.179 4.729 4.550 -0.000 0.000 0.247 178 Y C 1.632 177.648 175.900 0.193 0.000 1.138 178 Y CA -0.378 57.794 58.100 0.121 0.000 1.228 178 Y CB -0.008 38.505 38.460 0.089 0.000 1.252 178 Y HN -0.061 nan 8.280 nan 0.000 0.531 179 H N 0.559 119.719 119.070 0.149 0.000 2.290 179 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 179 H C 1.959 177.374 175.328 0.145 0.000 1.087 179 H CA 2.097 58.219 56.048 0.124 0.000 1.291 179 H CB 0.044 29.856 29.762 0.084 0.000 1.369 179 H HN 0.214 nan 8.280 nan 0.000 0.492 180 E N 0.257 120.616 120.200 0.264 0.000 2.051 180 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 180 E C 1.646 178.380 176.600 0.222 0.000 0.991 180 E CA 1.487 58.013 56.400 0.211 0.000 0.799 180 E CB -0.120 29.660 29.700 0.133 0.000 0.748 180 E HN 0.486 nan 8.360 nan 0.000 0.449 181 D N -0.541 119.983 120.400 0.206 0.000 2.178 181 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 181 D C 1.843 178.264 176.300 0.203 0.000 0.974 181 D CA 0.723 54.838 54.000 0.191 0.000 0.841 181 D CB -0.093 40.827 40.800 0.200 0.000 0.953 181 D HN 0.266 nan 8.370 nan 0.000 0.478 182 I N 0.072 120.767 120.570 0.208 0.000 2.193 182 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 182 I C 2.352 178.553 176.117 0.141 0.000 1.084 182 I CA 1.023 62.426 61.300 0.172 0.000 1.365 182 I CB -0.300 37.761 38.000 0.102 0.000 1.064 182 I HN 0.053 nan 8.210 nan 0.000 0.410 183 H N 0.909 120.015 119.070 0.059 0.000 2.321 183 H HA -0.221 4.335 4.556 -0.000 0.000 0.295 183 H C 2.194 177.598 175.328 0.126 0.000 1.102 183 H CA 2.592 58.669 56.048 0.049 0.000 1.266 183 H CB -0.290 29.527 29.762 0.091 0.000 1.363 183 H HN 0.139 nan 8.280 nan 0.000 0.492 184 T N -0.316 114.301 114.554 0.106 0.000 2.746 184 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 184 T C 1.537 176.291 174.700 0.090 0.000 1.039 184 T CA 1.478 63.629 62.100 0.085 0.000 1.142 184 T CB -0.640 68.325 68.868 0.161 0.000 0.866 184 T HN 0.445 nan 8.240 nan 0.000 0.444 185 Y N 1.561 121.860 120.300 -0.000 0.000 2.200 185 Y HA 0.034 4.584 4.550 0.000 0.000 0.290 185 Y C 1.955 177.849 175.900 -0.011 0.000 1.137 185 Y CA 0.750 58.850 58.100 0.000 0.000 1.163 185 Y CB -0.590 37.873 38.460 0.006 0.000 0.988 185 Y HN 0.151 nan 8.280 nan 0.000 0.518 186 L N -0.387 120.719 121.223 -0.194 0.000 2.201 186 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 186 L C 2.478 179.327 176.870 -0.035 0.000 1.105 186 L CA 1.003 55.707 54.840 -0.227 0.000 0.775 186 L CB -0.397 41.464 42.059 -0.331 0.000 0.913 186 L HN 0.121 nan 8.230 nan 0.000 0.440 187 R N -0.084 120.398 120.500 -0.029 0.000 2.153 187 R HA -0.126 4.214 4.340 -0.000 0.000 0.218 187 R C 1.961 178.253 176.300 -0.014 0.000 1.072 187 R CA 0.842 56.950 56.100 0.013 0.000 0.990 187 R CB -0.188 30.079 30.300 -0.054 0.000 0.889 187 R HN 0.492 nan 8.270 nan 0.000 0.452 188 E N 0.183 120.355 120.200 -0.047 0.000 2.072 188 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 188 E C 1.610 178.168 176.600 -0.070 0.000 0.982 188 E CA 0.785 57.172 56.400 -0.022 0.000 0.803 188 E CB 0.190 29.916 29.700 0.042 0.000 0.755 188 E HN 0.011 nan 8.360 nan 0.000 0.453 189 M N 1.294 120.781 119.600 -0.188 0.000 2.288 189 M HA -0.095 4.385 4.480 -0.000 0.000 0.266 189 M C 2.144 178.396 176.300 -0.080 0.000 1.072 189 M CA 1.407 56.592 55.300 -0.190 0.000 1.132 189 M CB -0.893 31.471 32.600 -0.393 0.000 1.386 189 M HN 0.282 nan 8.290 nan 0.000 0.432 190 E N 0.006 120.188 120.200 -0.031 0.000 2.153 190 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 190 E C 1.717 178.320 176.600 0.005 0.000 0.988 190 E CA 1.417 57.828 56.400 0.019 0.000 0.811 190 E CB -0.530 29.209 29.700 0.065 0.000 0.746 190 E HN 0.270 nan 8.360 nan 0.000 0.466 191 V N 1.022 120.935 119.914 -0.002 0.000 2.970 191 V HA -0.127 3.993 4.120 -0.000 0.000 0.260 191 V C 1.875 177.969 176.094 -0.002 0.000 1.100 191 V CA 1.739 64.040 62.300 0.001 0.000 1.122 191 V CB -0.324 31.502 31.823 0.006 0.000 0.721 191 V HN 0.241 nan 8.190 nan 0.000 0.483 192 K N -1.763 118.632 120.400 -0.009 0.000 2.352 192 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 192 K C 1.652 178.247 176.600 -0.007 0.000 1.038 192 K CA 0.460 56.742 56.287 -0.007 0.000 1.023 192 K CB 0.129 32.624 32.500 -0.008 0.000 0.840 192 K HN 0.345 nan 8.250 nan 0.000 0.519 193 C N 1.536 120.832 119.300 -0.006 0.000 2.791 193 C HA 0.164 4.624 4.460 -0.000 0.000 0.270 193 C C 0.828 175.827 174.990 0.015 0.000 1.257 193 C CA -0.595 58.425 59.018 0.003 0.000 1.699 193 C CB -0.645 27.100 27.740 0.009 0.000 1.904 193 C HN 0.286 nan 8.230 nan 0.000 0.603 194 K N 2.004 122.412 120.400 0.013 0.000 2.489 194 K HA 0.112 4.432 4.320 -0.000 0.000 0.278 194 K C -2.170 174.443 176.600 0.021 0.000 1.000 194 K CA -0.549 55.751 56.287 0.021 0.000 1.012 194 K CB 0.485 32.994 32.500 0.014 0.000 0.903 194 K HN 0.153 nan 8.250 nan 0.000 0.485 195 P HA 0.089 nan 4.420 nan 0.000 0.277 195 P C -1.471 175.866 177.300 0.061 0.000 1.271 195 P CA -0.473 62.652 63.100 0.042 0.000 0.795 195 P CB 0.394 32.148 31.700 0.089 0.000 1.101 196 K N -0.196 120.255 120.400 0.084 0.000 2.201 196 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 196 K C 0.543 177.231 176.600 0.146 0.000 1.027 196 K CA -0.714 55.626 56.287 0.088 0.000 0.909 196 K CB 0.832 33.368 32.500 0.060 0.000 1.062 196 K HN 0.009 nan 8.250 nan 0.000 0.465 197 V N 2.361 122.308 119.914 0.055 0.000 2.568 197 V HA -0.152 3.968 4.120 -0.000 0.000 0.253 197 V C 1.431 177.503 176.094 -0.038 0.000 1.072 197 V CA 1.924 64.225 62.300 0.003 0.000 1.084 197 V CB -0.601 31.190 31.823 -0.053 0.000 0.676 197 V HN 1.045 nan 8.190 nan 0.000 0.469 198 G N -1.193 107.602 108.800 -0.008 0.000 4.644 198 G HA2 0.286 4.246 3.960 -0.000 0.000 0.307 198 G HA3 0.286 4.246 3.960 -0.000 0.000 0.307 198 G C 0.497 175.391 174.900 -0.009 0.000 1.331 198 G CA 0.062 45.131 45.100 -0.051 0.000 1.059 198 G HN 0.573 nan 8.290 nan 0.000 0.590 199 Y N -1.272 119.018 120.300 -0.017 0.000 2.448 199 Y HA 0.265 4.815 4.550 0.000 0.000 0.289 199 Y C 2.136 178.032 175.900 -0.007 0.000 1.114 199 Y CA 0.420 58.512 58.100 -0.014 0.000 1.235 199 Y CB -0.061 38.392 38.460 -0.012 0.000 1.045 199 Y HN 0.208 nan 8.280 nan 0.000 0.554 200 M N 1.431 120.755 119.600 -0.459 0.000 2.229 200 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 200 M C 1.748 177.996 176.300 -0.087 0.000 1.063 200 M CA 1.608 56.741 55.300 -0.278 0.000 1.114 200 M CB -0.392 31.981 32.600 -0.379 0.000 1.387 200 M HN 0.208 nan 8.290 nan 0.000 0.420 201 K N -0.482 119.868 120.400 -0.083 0.000 2.209 201 K HA -0.108 4.211 4.320 -0.000 0.000 0.204 201 K C 1.350 177.946 176.600 -0.007 0.000 1.048 201 K CA 0.912 57.173 56.287 -0.042 0.000 0.940 201 K CB 0.003 32.478 32.500 -0.043 0.000 0.729 201 K HN 0.319 nan 8.250 nan 0.000 0.451 202 K N 0.413 120.825 120.400 0.021 0.000 2.367 202 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 202 K C 0.174 176.805 176.600 0.051 0.000 1.027 202 K CA 0.220 56.528 56.287 0.035 0.000 1.075 202 K CB 0.585 33.112 32.500 0.044 0.000 0.845 202 K HN 0.122 nan 8.250 nan 0.000 0.529 203 Q N 2.335 122.178 119.800 0.072 0.000 2.369 203 Q HA 0.097 4.437 4.340 -0.000 0.000 0.247 203 Q C -1.718 174.311 176.000 0.048 0.000 1.083 203 Q CA -1.439 54.412 55.803 0.081 0.000 0.905 203 Q CB 1.081 29.901 28.738 0.138 0.000 1.305 203 Q HN 0.007 nan 8.270 nan 0.000 0.465 204 P HA -0.173 nan 4.420 nan 0.000 0.215 204 P C 0.520 177.835 177.300 0.025 0.000 1.153 204 P CA 1.341 64.455 63.100 0.024 0.000 0.853 204 P CB 0.490 32.202 31.700 0.020 0.000 0.788 205 D N -0.808 119.612 120.400 0.034 0.000 2.363 205 D HA 0.142 4.782 4.640 -0.000 0.000 0.214 205 D C 0.723 177.047 176.300 0.040 0.000 1.093 205 D CA -0.245 53.775 54.000 0.033 0.000 0.837 205 D CB -0.018 40.802 40.800 0.034 0.000 0.948 205 D HN 0.215 nan 8.370 nan 0.000 0.507 206 I N -2.934 117.665 120.570 0.048 0.000 3.174 206 I HA 0.683 4.853 4.170 -0.000 0.000 0.313 206 I C -0.741 175.400 176.117 0.040 0.000 1.155 206 I CA -0.800 60.532 61.300 0.054 0.000 0.977 206 I CB 2.164 40.215 38.000 0.085 0.000 1.248 206 I HN -0.140 nan 8.210 nan 0.000 0.453 207 T N -1.574 113.001 114.554 0.034 0.000 2.812 207 T HA 0.371 4.721 4.350 -0.000 0.000 0.294 207 T C 0.318 175.025 174.700 0.012 0.000 1.159 207 T CA -0.796 61.309 62.100 0.008 0.000 1.008 207 T CB 1.439 70.309 68.868 0.004 0.000 1.289 207 T HN 0.635 nan 8.240 nan 0.000 0.514 208 N N 0.565 119.257 118.700 -0.013 0.000 2.289 208 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 208 N C 1.837 177.369 175.510 0.036 0.000 1.016 208 N CA 1.251 54.302 53.050 0.001 0.000 0.872 208 N CB -0.468 38.008 38.487 -0.019 0.000 0.973 208 N HN 0.606 nan 8.380 nan 0.000 0.433 209 S N 0.829 116.547 115.700 0.029 0.000 2.395 209 S HA 0.077 4.547 4.470 -0.000 0.000 0.225 209 S C 2.034 176.667 174.600 0.055 0.000 1.027 209 S CA 0.626 58.850 58.200 0.040 0.000 0.965 209 S CB -0.002 63.209 63.200 0.018 0.000 0.812 209 S HN 0.291 nan 8.310 nan 0.000 0.482 210 M N 1.261 120.891 119.600 0.050 0.000 2.099 210 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 210 M C 2.427 178.777 176.300 0.083 0.000 1.067 210 M CA 1.370 56.706 55.300 0.058 0.000 1.124 210 M CB -0.456 32.175 32.600 0.052 0.000 1.353 210 M HN 0.217 nan 8.290 nan 0.000 0.410 211 R N 1.074 121.628 120.500 0.090 0.000 2.097 211 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 211 R C 2.200 178.568 176.300 0.112 0.000 1.135 211 R CA 2.172 58.339 56.100 0.113 0.000 0.934 211 R CB -0.513 29.857 30.300 0.116 0.000 0.846 211 R HN 0.354 nan 8.270 nan 0.000 0.431 212 A N 0.967 123.849 122.820 0.104 0.000 1.986 212 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 212 A C 2.218 179.880 177.584 0.131 0.000 1.171 212 A CA 1.728 53.836 52.037 0.119 0.000 0.640 212 A CB -0.565 18.524 19.000 0.148 0.000 0.811 212 A HN 0.472 nan 8.150 nan 0.000 0.451 213 I N -1.254 119.390 120.570 0.123 0.000 2.286 213 I HA -0.190 3.979 4.170 -0.000 0.000 0.245 213 I C 2.426 178.652 176.117 0.181 0.000 1.104 213 I CA 1.058 62.437 61.300 0.131 0.000 1.397 213 I CB -0.290 37.762 38.000 0.088 0.000 1.072 213 I HN 0.411 nan 8.210 nan 0.000 0.417 214 L N 0.812 122.139 121.223 0.175 0.000 1.976 214 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 214 L C 2.454 179.482 176.870 0.263 0.000 1.071 214 L CA 1.920 56.914 54.840 0.257 0.000 0.746 214 L CB -0.607 41.573 42.059 0.201 0.000 0.890 214 L HN -0.028 nan 8.230 nan 0.000 0.432 215 V N 0.228 120.235 119.914 0.155 0.000 2.332 215 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 215 V C 2.484 178.624 176.094 0.077 0.000 1.055 215 V CA 2.112 64.463 62.300 0.085 0.000 1.038 215 V CB -1.044 30.794 31.823 0.026 0.000 0.651 215 V HN 0.641 nan 8.190 nan 0.000 0.450 216 D N -1.164 119.302 120.400 0.111 0.000 2.133 216 D HA -0.276 4.364 4.640 -0.000 0.000 0.195 216 D C 1.989 178.380 176.300 0.153 0.000 0.997 216 D CA 1.927 55.993 54.000 0.110 0.000 0.840 216 D CB -0.044 40.839 40.800 0.138 0.000 0.947 216 D HN 0.645 nan 8.370 nan 0.000 0.452 217 W N 1.462 122.790 121.300 0.046 0.000 2.388 217 W HA -0.056 4.603 4.660 -0.000 0.000 0.294 217 W C 2.076 178.634 176.519 0.064 0.000 1.212 217 W CA 0.817 58.195 57.345 0.056 0.000 1.271 217 W CB -0.552 28.944 29.460 0.059 0.000 1.126 217 W HN -0.051 nan 8.180 nan 0.000 0.535 218 L N 0.079 121.208 121.223 -0.157 0.000 2.275 218 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 218 L C 2.220 178.950 176.870 -0.234 0.000 1.119 218 L CA 0.717 55.337 54.840 -0.367 0.000 0.790 218 L CB -1.067 40.885 42.059 -0.179 0.000 0.919 218 L HN -0.162 nan 8.230 nan 0.000 0.443 219 V N -0.048 119.796 119.914 -0.117 0.000 2.343 219 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 219 V C 2.353 178.410 176.094 -0.062 0.000 1.051 219 V CA 1.835 64.099 62.300 -0.060 0.000 1.036 219 V CB -0.458 31.360 31.823 -0.009 0.000 0.654 219 V HN 0.492 nan 8.190 nan 0.000 0.451 220 E N -0.064 120.084 120.200 -0.087 0.000 2.072 220 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 220 E C 2.262 178.796 176.600 -0.110 0.000 0.982 220 E CA 1.287 57.649 56.400 -0.063 0.000 0.803 220 E CB -0.225 29.470 29.700 -0.007 0.000 0.755 220 E HN 0.454 nan 8.360 nan 0.000 0.453 221 V N 1.196 120.946 119.914 -0.274 0.000 2.392 221 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 221 V C 2.341 178.442 176.094 0.011 0.000 1.059 221 V CA 2.003 64.195 62.300 -0.179 0.000 1.051 221 V CB -1.005 30.536 31.823 -0.471 0.000 0.658 221 V HN 0.409 nan 8.190 nan 0.000 0.455 222 G N -0.763 108.012 108.800 -0.041 0.000 2.402 222 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 222 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 222 G C 1.513 176.443 174.900 0.051 0.000 1.162 222 G CA 0.521 45.640 45.100 0.032 0.000 0.777 222 G HN 0.448 nan 8.290 nan 0.000 0.539 223 E N 0.420 120.630 120.200 0.016 0.000 2.077 223 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 223 E C 2.396 178.982 176.600 -0.023 0.000 0.989 223 E CA 1.331 57.738 56.400 0.013 0.000 0.800 223 E CB -0.138 29.567 29.700 0.009 0.000 0.746 223 E HN 0.521 nan 8.360 nan 0.000 0.452 224 E N -0.133 120.033 120.200 -0.057 0.000 2.150 224 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 224 E C 1.074 177.449 176.600 -0.375 0.000 0.985 224 E CA 1.107 57.384 56.400 -0.204 0.000 0.814 224 E CB -0.232 29.320 29.700 -0.246 0.000 0.752 224 E HN 0.312 nan 8.360 nan 0.000 0.466 225 Y N 0.243 120.507 120.300 -0.060 0.000 2.458 225 Y HA 0.338 4.888 4.550 0.000 0.000 0.256 225 Y C -0.162 175.726 175.900 -0.020 0.000 1.159 225 Y CA -0.077 57.987 58.100 -0.060 0.000 1.261 225 Y CB 0.312 38.700 38.460 -0.119 0.000 1.119 225 Y HN -0.168 nan 8.280 nan 0.000 0.524 226 K N 1.018 121.459 120.400 0.069 0.000 3.419 226 K HA -0.193 4.127 4.320 -0.000 0.000 0.272 226 K C -0.841 175.821 176.600 0.103 0.000 0.973 226 K CA 0.166 56.492 56.287 0.065 0.000 0.749 226 K CB -1.700 30.823 32.500 0.038 0.000 1.403 226 K HN 0.335 nan 8.250 nan 0.000 0.456 227 L N 0.811 122.102 121.223 0.115 0.000 2.416 227 L HA 0.250 4.590 4.340 -0.000 0.000 0.262 227 L C 1.254 178.191 176.870 0.111 0.000 1.093 227 L CA -1.057 53.854 54.840 0.118 0.000 0.801 227 L CB 0.718 42.847 42.059 0.118 0.000 1.191 227 L HN 0.194 nan 8.230 nan 0.000 0.459 228 Q N 0.702 120.568 119.800 0.110 0.000 2.417 228 Q HA 0.045 4.385 4.340 -0.000 0.000 0.241 228 Q C 0.486 176.563 176.000 0.129 0.000 1.008 228 Q CA -0.111 55.762 55.803 0.116 0.000 0.901 228 Q CB 0.511 29.308 28.738 0.098 0.000 1.259 228 Q HN 0.449 nan 8.270 nan 0.000 0.489 229 N N 1.243 120.038 118.700 0.158 0.000 2.223 229 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 229 N C 1.379 177.024 175.510 0.226 0.000 1.016 229 N CA 0.940 54.108 53.050 0.197 0.000 0.863 229 N CB 0.049 38.671 38.487 0.225 0.000 0.983 229 N HN 0.527 nan 8.380 nan 0.000 0.429 230 E N 0.553 120.835 120.200 0.138 0.000 2.058 230 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 230 E C 1.508 178.170 176.600 0.104 0.000 0.997 230 E CA 1.570 58.027 56.400 0.095 0.000 0.801 230 E CB -0.632 29.103 29.700 0.057 0.000 0.746 230 E HN 0.250 nan 8.360 nan 0.000 0.450 231 T N 1.742 116.353 114.554 0.095 0.000 2.788 231 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 231 T C 1.780 176.489 174.700 0.015 0.000 1.044 231 T CA 1.064 63.203 62.100 0.066 0.000 1.139 231 T CB -0.329 68.592 68.868 0.089 0.000 0.867 231 T HN 0.171 nan 8.240 nan 0.000 0.454 232 L N 0.310 121.560 121.223 0.044 0.000 1.989 232 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 232 L C 2.430 179.249 176.870 -0.085 0.000 1.071 232 L CA 2.103 56.930 54.840 -0.021 0.000 0.749 232 L CB -0.454 41.597 42.059 -0.013 0.000 0.890 232 L HN 0.349 nan 8.230 nan 0.000 0.431 233 H N -0.514 118.508 119.070 -0.080 0.000 2.389 233 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 233 H C 2.242 177.450 175.328 -0.199 0.000 1.081 233 H CA 1.515 57.501 56.048 -0.103 0.000 1.345 233 H CB -0.079 29.642 29.762 -0.067 0.000 1.393 233 H HN 0.274 nan 8.280 nan 0.000 0.520 234 L N -0.385 120.739 121.223 -0.165 0.000 2.017 234 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 234 L C 2.701 179.002 176.870 -0.949 0.000 1.073 234 L CA 0.970 55.500 54.840 -0.517 0.000 0.745 234 L CB -0.558 41.239 42.059 -0.438 0.000 0.894 234 L HN 0.356 nan 8.230 nan 0.000 0.432 235 A N -0.324 122.150 122.820 -0.576 0.000 1.883 235 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 235 A C 2.250 179.694 177.584 -0.233 0.000 1.186 235 A CA 2.037 53.840 52.037 -0.391 0.000 0.624 235 A CB -0.896 18.004 19.000 -0.166 0.000 0.822 235 A HN 0.235 nan 8.150 nan 0.000 0.444 236 V N 1.231 121.036 119.914 -0.182 0.000 2.626 236 V HA -0.218 3.902 4.120 -0.000 0.000 0.252 236 V C 2.419 178.489 176.094 -0.041 0.000 1.067 236 V CA 1.857 64.109 62.300 -0.080 0.000 1.081 236 V CB -1.031 30.738 31.823 -0.091 0.000 0.686 236 V HN 0.767 nan 8.190 nan 0.000 0.468 237 N N 0.124 118.759 118.700 -0.108 0.000 2.106 237 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 237 N C 1.994 177.587 175.510 0.139 0.000 1.029 237 N CA 1.637 54.685 53.050 -0.003 0.000 0.848 237 N CB -0.163 38.301 38.487 -0.038 0.000 1.007 237 N HN 0.439 nan 8.380 nan 0.000 0.423 238 Y N 1.482 121.761 120.300 -0.036 0.000 2.207 238 Y HA -0.095 4.455 4.550 0.000 0.000 0.287 238 Y C 2.476 178.371 175.900 -0.008 0.000 1.156 238 Y CA 0.352 58.426 58.100 -0.044 0.000 1.182 238 Y CB -0.852 37.557 38.460 -0.085 0.000 0.979 238 Y HN 0.095 nan 8.280 nan 0.000 0.521 239 I N -0.102 120.557 120.570 0.148 0.000 2.163 239 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 239 I C 2.016 178.179 176.117 0.078 0.000 1.081 239 I CA 1.449 62.810 61.300 0.102 0.000 1.353 239 I CB -0.323 37.723 38.000 0.076 0.000 1.054 239 I HN 0.074 nan 8.210 nan 0.000 0.407 240 D N 0.636 121.077 120.400 0.069 0.000 2.149 240 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 240 D C 2.307 178.519 176.300 -0.146 0.000 0.990 240 D CA 1.265 55.267 54.000 0.003 0.000 0.839 240 D CB -0.238 40.646 40.800 0.140 0.000 0.948 240 D HN 0.297 nan 8.370 nan 0.000 0.460 241 R N -0.704 119.783 120.500 -0.023 0.000 2.090 241 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 241 R C 2.183 178.428 176.300 -0.091 0.000 1.110 241 R CA 0.390 56.457 56.100 -0.055 0.000 0.973 241 R CB -0.265 30.042 30.300 0.011 0.000 0.869 241 R HN 0.150 nan 8.270 nan 0.000 0.440 242 F N 0.938 120.793 119.950 -0.158 0.000 2.206 242 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 242 F C 1.433 177.102 175.800 -0.218 0.000 1.090 242 F CA 1.198 59.101 58.000 -0.162 0.000 1.323 242 F CB 0.142 39.071 39.000 -0.118 0.000 1.028 242 F HN -0.108 nan 8.300 nan 0.000 0.492 243 L N -0.751 120.384 121.223 -0.146 0.000 2.610 243 L HA -0.026 4.314 4.340 -0.000 0.000 0.232 243 L C 2.071 178.523 176.870 -0.697 0.000 1.149 243 L CA 0.242 54.863 54.840 -0.364 0.000 0.872 243 L CB -0.681 41.201 42.059 -0.294 0.000 0.992 243 L HN 0.038 nan 8.230 nan 0.000 0.447 244 S N -0.454 114.874 115.700 -0.621 0.000 2.461 244 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 244 S C 1.815 176.274 174.600 -0.235 0.000 1.005 244 S CA 1.240 59.188 58.200 -0.420 0.000 0.942 244 S CB 0.099 63.150 63.200 -0.248 0.000 0.776 244 S HN 0.616 nan 8.310 nan 0.000 0.514 245 S N -0.553 114.973 115.700 -0.289 0.000 2.780 245 S HA 0.436 4.906 4.470 -0.000 0.000 0.248 245 S C 0.052 174.484 174.600 -0.279 0.000 1.036 245 S CA -0.543 57.516 58.200 -0.235 0.000 1.061 245 S CB 0.260 63.329 63.200 -0.218 0.000 1.037 245 S HN 0.095 nan 8.310 nan 0.000 0.584 246 M N 2.033 121.422 119.600 -0.352 0.000 2.263 246 M HA 0.479 4.959 4.480 -0.000 0.000 0.295 246 M C -0.921 175.289 176.300 -0.148 0.000 1.028 246 M CA -0.187 54.915 55.300 -0.330 0.000 0.921 246 M CB 1.865 34.061 32.600 -0.674 0.000 1.601 246 M HN -0.010 nan 8.290 nan 0.000 0.440 247 S N 1.943 117.603 115.700 -0.067 0.000 2.565 247 S HA 0.657 5.127 4.470 -0.000 0.000 0.276 247 S C -0.142 174.482 174.600 0.040 0.000 1.326 247 S CA -0.571 57.631 58.200 0.002 0.000 1.045 247 S CB 0.989 64.192 63.200 0.004 0.000 0.918 247 S HN 0.489 nan 8.310 nan 0.000 0.505 248 V N 3.892 123.850 119.914 0.074 0.000 2.760 248 V HA 0.374 4.494 4.120 -0.000 0.000 0.309 248 V C -0.325 175.815 176.094 0.077 0.000 1.077 248 V CA -0.803 61.554 62.300 0.095 0.000 0.910 248 V CB 1.848 33.758 31.823 0.144 0.000 1.008 248 V HN 0.733 nan 8.190 nan 0.000 0.424 249 L N 4.666 125.930 121.223 0.068 0.000 2.380 249 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 249 L C 2.053 178.961 176.870 0.063 0.000 1.138 249 L CA -0.280 54.595 54.840 0.057 0.000 0.832 249 L CB 0.989 43.079 42.059 0.052 0.000 1.124 249 L HN 0.858 nan 8.230 nan 0.000 0.454 250 R N 2.561 123.093 120.500 0.053 0.000 2.133 250 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 250 R C 1.484 177.819 176.300 0.058 0.000 1.151 250 R CA 1.734 57.865 56.100 0.052 0.000 0.971 250 R CB -0.915 29.406 30.300 0.036 0.000 0.866 250 R HN 0.825 nan 8.270 nan 0.000 0.447 251 G N 0.759 109.594 108.800 0.058 0.000 2.535 251 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 251 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 251 G C 1.222 176.217 174.900 0.159 0.000 1.122 251 G CA 0.284 45.428 45.100 0.072 0.000 0.769 251 G HN 0.210 nan 8.290 nan 0.000 0.549 252 K N -0.533 119.945 120.400 0.130 0.000 2.373 252 K HA 0.259 4.579 4.320 -0.000 0.000 0.200 252 K C 1.925 178.552 176.600 0.046 0.000 1.054 252 K CA -0.487 55.870 56.287 0.116 0.000 1.065 252 K CB 0.097 32.640 32.500 0.072 0.000 0.886 252 K HN 0.220 nan 8.250 nan 0.000 0.546 253 L N 2.356 123.622 121.223 0.071 0.000 1.997 253 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 253 L C 2.389 179.279 176.870 0.034 0.000 1.074 253 L CA 2.035 56.909 54.840 0.057 0.000 0.763 253 L CB -0.697 41.404 42.059 0.070 0.000 0.890 253 L HN 0.287 nan 8.230 nan 0.000 0.434 254 Q N -1.532 118.302 119.800 0.058 0.000 2.170 254 Q HA -0.235 4.105 4.340 -0.000 0.000 0.203 254 Q C 2.199 178.168 176.000 -0.051 0.000 0.976 254 Q CA 1.630 57.459 55.803 0.044 0.000 0.858 254 Q CB -0.164 28.571 28.738 -0.005 0.000 0.907 254 Q HN 0.475 nan 8.270 nan 0.000 0.433 255 L N -0.263 120.752 121.223 -0.347 0.000 2.027 255 L HA -0.134 4.205 4.340 -0.000 0.000 0.206 255 L C 2.131 178.790 176.870 -0.352 0.000 1.074 255 L CA 1.422 55.830 54.840 -0.719 0.000 0.745 255 L CB -0.686 40.778 42.059 -0.992 0.000 0.898 255 L HN 0.071 nan 8.230 nan 0.000 0.433 256 V N 0.124 119.876 119.914 -0.269 0.000 2.287 256 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 256 V C 2.567 178.538 176.094 -0.204 0.000 1.053 256 V CA 1.919 64.027 62.300 -0.320 0.000 1.027 256 V CB -1.576 30.092 31.823 -0.258 0.000 0.646 256 V HN 0.635 nan 8.190 nan 0.000 0.447 257 G N -1.294 107.477 108.800 -0.048 0.000 2.443 257 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 257 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 257 G C 1.650 176.602 174.900 0.086 0.000 1.131 257 G CA 1.296 46.435 45.100 0.064 0.000 0.775 257 G HN 0.470 nan 8.290 nan 0.000 0.547 258 T N 0.976 115.584 114.554 0.090 0.000 2.985 258 T HA 0.194 4.544 4.350 -0.000 0.000 0.266 258 T C 2.642 177.274 174.700 -0.113 0.000 1.076 258 T CA 1.099 63.266 62.100 0.113 0.000 1.135 258 T CB -0.042 68.944 68.868 0.197 0.000 0.890 258 T HN 0.338 nan 8.240 nan 0.000 0.480 259 A N 0.783 123.496 122.820 -0.178 0.000 2.081 259 A HA 0.533 4.853 4.320 -0.000 0.000 0.214 259 A C 2.476 179.937 177.584 -0.206 0.000 1.158 259 A CA 1.082 52.975 52.037 -0.240 0.000 0.724 259 A CB -0.577 18.272 19.000 -0.253 0.000 0.826 259 A HN 0.440 nan 8.150 nan 0.000 0.463 260 A N -0.588 122.147 122.820 -0.142 0.000 1.898 260 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 260 A C 2.104 179.675 177.584 -0.023 0.000 1.181 260 A CA 1.982 54.010 52.037 -0.015 0.000 0.620 260 A CB -0.429 18.579 19.000 0.014 0.000 0.819 260 A HN 0.490 nan 8.150 nan 0.000 0.442 261 M N -0.771 118.771 119.600 -0.097 0.000 2.319 261 M HA 0.033 4.513 4.480 -0.000 0.000 0.265 261 M C 1.733 177.882 176.300 -0.251 0.000 1.068 261 M CA 1.162 56.408 55.300 -0.090 0.000 1.118 261 M CB -0.380 32.228 32.600 0.014 0.000 1.395 261 M HN 0.389 nan 8.290 nan 0.000 0.435 262 L N -0.758 120.111 121.223 -0.590 0.000 2.131 262 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 262 L C 1.819 178.537 176.870 -0.253 0.000 1.087 262 L CA 1.617 55.978 54.840 -0.799 0.000 0.767 262 L CB -0.485 40.992 42.059 -0.970 0.000 0.917 262 L HN 0.354 nan 8.230 nan 0.000 0.441 263 L N -0.385 120.763 121.223 -0.126 0.000 2.005 263 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 263 L C 2.759 179.736 176.870 0.179 0.000 1.072 263 L CA 1.230 56.084 54.840 0.023 0.000 0.744 263 L CB -0.954 41.107 42.059 0.003 0.000 0.895 263 L HN 0.384 nan 8.230 nan 0.000 0.433 264 A N -0.491 122.450 122.820 0.202 0.000 1.892 264 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 264 A C 2.493 180.185 177.584 0.180 0.000 1.188 264 A CA 2.314 54.455 52.037 0.172 0.000 0.631 264 A CB -0.737 18.240 19.000 -0.037 0.000 0.822 264 A HN 0.409 nan 8.150 nan 0.000 0.447 265 S N -0.310 115.458 115.700 0.114 0.000 2.351 265 S HA -0.192 4.277 4.470 -0.000 0.000 0.220 265 S C 1.984 176.668 174.600 0.140 0.000 1.035 265 S CA 1.690 59.975 58.200 0.142 0.000 1.031 265 S CB -0.326 62.991 63.200 0.194 0.000 0.928 265 S HN 0.621 nan 8.310 nan 0.000 0.433 266 K N -0.043 120.428 120.400 0.119 0.000 2.089 266 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 266 K C 1.900 178.592 176.600 0.154 0.000 1.048 266 K CA 1.664 58.022 56.287 0.117 0.000 0.926 266 K CB -0.354 32.206 32.500 0.100 0.000 0.714 266 K HN 0.350 nan 8.250 nan 0.000 0.448 267 F N 1.594 121.583 119.950 0.065 0.000 2.128 267 F HA -0.165 4.362 4.527 -0.000 0.000 0.295 267 F C 2.277 178.107 175.800 0.051 0.000 1.100 267 F CA 1.630 59.673 58.000 0.071 0.000 1.260 267 F CB 0.124 39.195 39.000 0.118 0.000 1.009 267 F HN -0.051 nan 8.300 nan 0.000 0.476 268 E N -0.071 120.225 120.200 0.160 0.000 2.389 268 E HA 0.047 4.397 4.350 -0.000 0.000 0.199 268 E C 0.026 176.628 176.600 0.003 0.000 0.978 268 E CA 0.136 56.570 56.400 0.056 0.000 0.912 268 E CB 0.033 29.845 29.700 0.186 0.000 0.907 268 E HN 0.304 nan 8.360 nan 0.000 0.494 269 E N 0.282 120.501 120.200 0.031 0.000 2.214 269 E HA 0.185 4.535 4.350 -0.000 0.000 0.274 269 E C 1.038 177.617 176.600 -0.034 0.000 0.977 269 E CA -0.375 56.041 56.400 0.026 0.000 0.827 269 E CB 1.621 31.374 29.700 0.089 0.000 1.130 269 E HN 0.128 nan 8.360 nan 0.000 0.394 270 I N 0.595 121.112 120.570 -0.089 0.000 2.133 270 I HA -0.231 3.939 4.170 -0.000 0.000 0.238 270 I C 0.378 176.320 176.117 -0.293 0.000 1.074 270 I CA 1.356 62.493 61.300 -0.271 0.000 1.342 270 I CB -0.060 37.699 38.000 -0.402 0.000 1.053 270 I HN 0.393 nan 8.210 nan 0.000 0.404 271 Y N 2.628 122.951 120.300 0.037 0.000 2.854 271 Y HA 0.338 4.888 4.550 -0.000 0.000 0.330 271 Y C -2.122 173.817 175.900 0.066 0.000 1.037 271 Y CA -3.616 54.511 58.100 0.045 0.000 1.263 271 Y CB -0.379 38.106 38.460 0.041 0.000 1.120 271 Y HN 0.050 nan 8.280 nan 0.000 0.532 272 P HA 0.166 nan 4.420 nan 0.000 0.276 272 P C -2.609 174.807 177.300 0.193 0.000 1.230 272 P CA -1.412 61.799 63.100 0.185 0.000 0.776 272 P CB 0.783 32.575 31.700 0.153 0.000 0.888 273 P HA 0.023 nan 4.420 nan 0.000 0.264 273 P C 0.290 177.713 177.300 0.205 0.000 1.193 273 P CA 0.232 63.370 63.100 0.063 0.000 0.763 273 P CB 0.276 31.746 31.700 -0.383 0.000 0.810 274 E N 1.552 121.827 120.200 0.125 0.000 2.392 274 E HA 0.039 4.389 4.350 -0.000 0.000 0.259 274 E C 0.477 177.220 176.600 0.237 0.000 1.108 274 E CA -0.812 55.682 56.400 0.156 0.000 0.916 274 E CB 0.416 30.172 29.700 0.094 0.000 0.989 274 E HN 0.073 nan 8.360 nan 0.000 0.432 275 V N 2.111 122.155 119.914 0.216 0.000 2.332 275 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 275 V C 2.415 178.648 176.094 0.232 0.000 1.055 275 V CA 2.428 64.874 62.300 0.243 0.000 1.038 275 V CB -1.173 30.723 31.823 0.121 0.000 0.651 275 V HN 0.880 nan 8.190 nan 0.000 0.450 276 A N -0.574 122.338 122.820 0.154 0.000 2.032 276 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 276 A C 2.190 179.876 177.584 0.170 0.000 1.165 276 A CA 2.115 54.235 52.037 0.139 0.000 0.645 276 A CB -0.439 18.614 19.000 0.088 0.000 0.807 276 A HN 0.631 nan 8.150 nan 0.000 0.453 277 E N -1.945 118.330 120.200 0.124 0.000 2.318 277 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 277 E C 1.294 177.910 176.600 0.026 0.000 0.998 277 E CA 0.327 56.785 56.400 0.096 0.000 0.859 277 E CB -0.079 29.595 29.700 -0.043 0.000 0.812 277 E HN 0.677 nan 8.360 nan 0.000 0.492 278 F N -0.393 119.577 119.950 0.033 0.000 2.163 278 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 278 F C 2.070 177.960 175.800 0.149 0.000 1.094 278 F CA 0.630 58.649 58.000 0.033 0.000 1.290 278 F CB -0.205 38.788 39.000 -0.012 0.000 1.017 278 F HN -0.087 nan 8.300 nan 0.000 0.483 279 V N -0.789 119.319 119.914 0.322 0.000 2.407 279 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 279 V C 2.022 178.268 176.094 0.254 0.000 1.055 279 V CA 1.821 64.281 62.300 0.266 0.000 1.049 279 V CB -1.038 30.914 31.823 0.214 0.000 0.662 279 V HN 0.411 nan 8.190 nan 0.000 0.455 280 Y N 2.203 122.591 120.300 0.146 0.000 2.145 280 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 280 Y C 2.135 178.133 175.900 0.164 0.000 1.145 280 Y CA 2.021 60.199 58.100 0.130 0.000 1.148 280 Y CB -0.309 38.219 38.460 0.113 0.000 0.981 280 Y HN 0.397 nan 8.280 nan 0.000 0.507 281 I N -0.873 119.744 120.570 0.078 0.000 3.334 281 I HA 0.001 4.171 4.170 -0.000 0.000 0.282 281 I C 1.689 177.926 176.117 0.200 0.000 1.313 281 I CA 1.412 62.758 61.300 0.078 0.000 1.396 281 I CB -1.240 36.940 38.000 0.300 0.000 1.054 281 I HN 0.260 nan 8.210 nan 0.000 0.495 282 T N -3.202 111.458 114.554 0.178 0.000 3.169 282 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 282 T C 0.642 175.320 174.700 -0.036 0.000 1.111 282 T CA 0.159 62.323 62.100 0.108 0.000 1.010 282 T CB -0.706 68.293 68.868 0.219 0.000 0.984 282 T HN 0.374 nan 8.240 nan 0.000 0.537 283 D N 2.114 122.468 120.400 -0.076 0.000 2.746 283 D HA -0.153 4.487 4.640 -0.000 0.000 0.241 283 D C -0.415 175.841 176.300 -0.072 0.000 1.140 283 D CA 0.830 54.766 54.000 -0.106 0.000 0.707 283 D CB -2.166 38.571 40.800 -0.106 0.000 1.034 283 D HN 0.644 nan 8.370 nan 0.000 0.423 284 D N -1.191 119.195 120.400 -0.022 0.000 2.739 284 D HA -0.242 4.398 4.640 -0.000 0.000 0.230 284 D C 1.162 177.426 176.300 -0.061 0.000 1.167 284 D CA 1.419 55.425 54.000 0.009 0.000 0.640 284 D CB -0.936 39.883 40.800 0.031 0.000 1.045 284 D HN 0.476 nan 8.370 nan 0.000 0.421 285 T N -1.637 112.831 114.554 -0.144 0.000 2.915 285 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 285 T C 0.418 174.790 174.700 -0.547 0.000 1.071 285 T CA 1.098 62.955 62.100 -0.405 0.000 1.132 285 T CB 0.005 68.495 68.868 -0.630 0.000 0.878 285 T HN 0.360 nan 8.240 nan 0.000 0.479 286 Y N 0.383 120.691 120.300 0.013 0.000 2.553 286 Y HA 0.444 4.994 4.550 -0.000 0.000 0.347 286 Y C 0.469 176.391 175.900 0.036 0.000 1.019 286 Y CA -1.818 56.294 58.100 0.020 0.000 1.032 286 Y CB 1.056 39.528 38.460 0.020 0.000 1.284 286 Y HN -0.139 nan 8.280 nan 0.000 0.466 287 T N -2.227 112.441 114.554 0.190 0.000 2.882 287 T HA 0.200 4.550 4.350 -0.000 0.000 0.287 287 T C 1.110 175.879 174.700 0.115 0.000 1.014 287 T CA -0.834 61.341 62.100 0.125 0.000 1.049 287 T CB 1.472 70.392 68.868 0.087 0.000 1.001 287 T HN 0.833 nan 8.240 nan 0.000 0.525 288 K N 0.830 121.287 120.400 0.095 0.000 2.074 288 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 288 K C 2.200 178.831 176.600 0.051 0.000 1.048 288 K CA 1.792 58.127 56.287 0.079 0.000 0.926 288 K CB -0.200 32.343 32.500 0.071 0.000 0.713 288 K HN 0.736 nan 8.250 nan 0.000 0.444 289 K N 0.504 120.931 120.400 0.046 0.000 2.097 289 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 289 K C 2.102 178.714 176.600 0.020 0.000 1.049 289 K CA 1.599 57.902 56.287 0.027 0.000 0.933 289 K CB 0.041 32.556 32.500 0.026 0.000 0.717 289 K HN 0.257 nan 8.250 nan 0.000 0.442 290 Q N -0.158 119.665 119.800 0.038 0.000 2.123 290 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 290 Q C 2.013 177.996 176.000 -0.028 0.000 0.966 290 Q CA 1.184 57.000 55.803 0.021 0.000 0.845 290 Q CB 0.286 29.064 28.738 0.068 0.000 0.907 290 Q HN 0.152 nan 8.270 nan 0.000 0.439 291 V N 0.474 120.379 119.914 -0.014 0.000 2.379 291 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 291 V C 1.945 178.002 176.094 -0.060 0.000 1.044 291 V CA 1.134 63.400 62.300 -0.058 0.000 1.036 291 V CB -0.296 31.519 31.823 -0.013 0.000 0.664 291 V HN 0.281 nan 8.190 nan 0.000 0.453 292 L N -0.388 120.819 121.223 -0.027 0.000 2.083 292 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 292 L C 2.511 179.368 176.870 -0.022 0.000 1.083 292 L CA 1.742 56.566 54.840 -0.027 0.000 0.752 292 L CB -1.015 41.034 42.059 -0.017 0.000 0.899 292 L HN 0.207 nan 8.230 nan 0.000 0.433 293 R N -1.284 119.204 120.500 -0.021 0.000 2.066 293 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 293 R C 2.188 178.491 176.300 0.005 0.000 1.131 293 R CA 1.564 57.663 56.100 -0.001 0.000 0.955 293 R CB -0.460 29.840 30.300 -0.001 0.000 0.851 293 R HN 0.248 nan 8.270 nan 0.000 0.432 294 M N 1.462 121.030 119.600 -0.054 0.000 2.213 294 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 294 M C 1.903 178.118 176.300 -0.141 0.000 1.062 294 M CA 1.682 56.913 55.300 -0.115 0.000 1.105 294 M CB -0.249 32.234 32.600 -0.195 0.000 1.385 294 M HN 0.125 nan 8.290 nan 0.000 0.417 295 E N -1.595 118.540 120.200 -0.108 0.000 2.077 295 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 295 E C 1.919 178.468 176.600 -0.085 0.000 0.989 295 E CA 1.620 57.948 56.400 -0.120 0.000 0.800 295 E CB -0.327 29.319 29.700 -0.089 0.000 0.746 295 E HN 0.699 nan 8.360 nan 0.000 0.452 296 H N -0.093 118.904 119.070 -0.120 0.000 2.326 296 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 296 H C 1.939 177.207 175.328 -0.099 0.000 1.081 296 H CA 1.633 57.619 56.048 -0.102 0.000 1.334 296 H CB -0.250 29.485 29.762 -0.046 0.000 1.385 296 H HN 0.236 nan 8.280 nan 0.000 0.504 297 L N -0.138 121.096 121.223 0.019 0.000 2.012 297 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 297 L C 2.272 179.172 176.870 0.049 0.000 1.073 297 L CA 1.376 56.237 54.840 0.035 0.000 0.748 297 L CB -0.797 41.330 42.059 0.113 0.000 0.891 297 L HN 0.184 nan 8.230 nan 0.000 0.431 298 V N -0.551 119.332 119.914 -0.052 0.000 2.343 298 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 298 V C 2.601 178.577 176.094 -0.198 0.000 1.051 298 V CA 1.931 64.197 62.300 -0.058 0.000 1.036 298 V CB -0.537 31.093 31.823 -0.322 0.000 0.654 298 V HN 0.442 nan 8.190 nan 0.000 0.451 299 L N 0.031 121.029 121.223 -0.376 0.000 2.081 299 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 299 L C 2.627 179.139 176.870 -0.598 0.000 1.080 299 L CA 2.188 56.615 54.840 -0.689 0.000 0.754 299 L CB -0.503 40.984 42.059 -0.952 0.000 0.893 299 L HN 0.375 nan 8.230 nan 0.000 0.433 300 K N -0.297 119.873 120.400 -0.385 0.000 2.103 300 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 300 K C 1.859 178.369 176.600 -0.149 0.000 1.052 300 K CA 1.234 57.381 56.287 -0.233 0.000 0.945 300 K CB 0.133 32.529 32.500 -0.174 0.000 0.722 300 K HN 0.131 nan 8.250 nan 0.000 0.443 301 V N 1.735 121.583 119.914 -0.111 0.000 2.719 301 V HA -0.127 3.993 4.120 -0.000 0.000 0.252 301 V C 1.961 177.982 176.094 -0.121 0.000 1.065 301 V CA 1.103 63.332 62.300 -0.119 0.000 1.086 301 V CB -0.190 31.524 31.823 -0.182 0.000 0.700 301 V HN 0.303 nan 8.190 nan 0.000 0.467 302 L N 0.711 121.848 121.223 -0.143 0.000 2.591 302 L HA 0.088 4.428 4.340 -0.000 0.000 0.228 302 L C 1.440 178.229 176.870 -0.135 0.000 1.133 302 L CA 0.790 55.532 54.840 -0.164 0.000 0.880 302 L CB -0.990 40.910 42.059 -0.265 0.000 1.033 302 L HN 0.643 nan 8.230 nan 0.000 0.450 303 T N -3.642 110.844 114.554 -0.112 0.000 3.852 303 T HA -0.345 4.005 4.350 -0.000 0.000 0.361 303 T C 0.420 175.193 174.700 0.122 0.000 0.759 303 T CA 0.749 62.850 62.100 0.002 0.000 1.899 303 T CB -2.666 66.212 68.868 0.015 0.000 1.822 303 T HN 0.366 nan 8.240 nan 0.000 0.778 304 F N -1.017 118.858 119.950 -0.125 0.000 2.973 304 F HA -0.161 4.367 4.527 0.000 0.000 0.299 304 F C 0.637 176.359 175.800 -0.130 0.000 0.737 304 F CA 1.317 59.242 58.000 -0.125 0.000 1.151 304 F CB -1.502 37.453 39.000 -0.076 0.000 1.440 304 F HN 0.509 nan 8.300 nan 0.000 0.367 305 D N 1.960 122.345 120.400 -0.025 0.000 2.545 305 D HA 0.217 4.857 4.640 -0.000 0.000 0.227 305 D C 1.396 177.605 176.300 -0.153 0.000 1.150 305 D CA 0.079 54.051 54.000 -0.047 0.000 1.046 305 D CB 0.043 40.822 40.800 -0.035 0.000 1.098 305 D HN 0.369 nan 8.370 nan 0.000 0.502 306 L N 0.237 121.338 121.223 -0.204 0.000 2.477 306 L HA 0.123 4.463 4.340 -0.000 0.000 0.220 306 L C 1.394 177.969 176.870 -0.492 0.000 1.106 306 L CA 0.177 54.775 54.840 -0.404 0.000 0.851 306 L CB 0.172 41.919 42.059 -0.520 0.000 0.994 306 L HN 0.133 nan 8.230 nan 0.000 0.462 307 A N 1.244 123.875 122.820 -0.315 0.000 3.056 307 A HA 0.592 4.912 4.320 -0.000 0.000 0.274 307 A C 0.481 178.033 177.584 -0.053 0.000 1.661 307 A CA -0.206 51.732 52.037 -0.163 0.000 1.363 307 A CB -0.589 18.523 19.000 0.186 0.000 1.139 307 A HN 0.191 nan 8.150 nan 0.000 0.598 308 A N 2.590 125.374 122.820 -0.061 0.000 2.310 308 A HA 0.739 5.059 4.320 -0.000 0.000 0.299 308 A C -2.634 174.942 177.584 -0.013 0.000 1.147 308 A CA -1.689 50.339 52.037 -0.015 0.000 0.818 308 A CB 0.244 19.267 19.000 0.039 0.000 1.096 308 A HN 0.454 nan 8.150 nan 0.000 0.495 309 P HA 0.357 nan 4.420 nan 0.000 0.272 309 P C -0.006 177.329 177.300 0.059 0.000 1.223 309 P CA 0.190 63.295 63.100 0.009 0.000 0.784 309 P CB 0.979 32.742 31.700 0.104 0.000 0.923 310 T N -3.120 111.466 114.554 0.053 0.000 2.787 310 T HA 0.257 4.607 4.350 -0.000 0.000 0.297 310 T C 0.857 175.590 174.700 0.054 0.000 1.221 310 T CA -0.702 61.433 62.100 0.059 0.000 1.006 310 T CB 0.328 69.194 68.868 -0.003 0.000 1.328 310 T HN -0.060 nan 8.240 nan 0.000 0.509 311 V N 1.368 121.282 119.914 0.001 0.000 2.324 311 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 311 V C 2.778 178.738 176.094 -0.224 0.000 1.060 311 V CA 2.693 64.960 62.300 -0.054 0.000 1.042 311 V CB -1.354 30.450 31.823 -0.031 0.000 0.650 311 V HN 1.002 nan 8.190 nan 0.000 0.450 312 N N 0.313 118.708 118.700 -0.509 0.000 2.043 312 N HA -0.251 4.489 4.740 -0.000 0.000 0.193 312 N C 1.898 177.215 175.510 -0.321 0.000 1.037 312 N CA 1.967 54.745 53.050 -0.453 0.000 0.851 312 N CB -0.258 37.914 38.487 -0.524 0.000 1.027 312 N HN 0.573 nan 8.380 nan 0.000 0.422 313 Q N -1.511 118.127 119.800 -0.270 0.000 2.234 313 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 313 Q C 1.443 177.153 176.000 -0.482 0.000 0.980 313 Q CA 1.207 56.815 55.803 -0.326 0.000 0.869 313 Q CB -0.147 28.402 28.738 -0.315 0.000 0.912 313 Q HN 0.463 nan 8.270 nan 0.000 0.436 314 F N -0.143 119.583 119.950 -0.373 0.000 2.219 314 F HA -0.055 4.472 4.527 -0.000 0.000 0.294 314 F C 1.899 177.143 175.800 -0.928 0.000 1.086 314 F CA 0.661 58.318 58.000 -0.572 0.000 1.330 314 F CB -0.124 38.579 39.000 -0.495 0.000 1.047 314 F HN -0.023 nan 8.300 nan 0.000 0.495 315 L N -0.089 120.767 121.223 -0.611 0.000 2.042 315 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 315 L C 2.662 178.845 176.870 -1.144 0.000 1.076 315 L CA 1.970 56.310 54.840 -0.833 0.000 0.749 315 L CB -1.290 40.345 42.059 -0.707 0.000 0.893 315 L HN 0.318 nan 8.230 nan 0.000 0.432 316 T N -3.216 110.891 114.554 -0.745 0.000 2.720 316 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 316 T C 1.756 176.292 174.700 -0.274 0.000 1.037 316 T CA 1.276 63.080 62.100 -0.495 0.000 1.144 316 T CB -0.349 68.385 68.868 -0.223 0.000 0.864 316 T HN 0.394 nan 8.240 nan 0.000 0.444 317 Q N -0.159 119.463 119.800 -0.297 0.000 2.020 317 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 317 Q C 2.304 178.329 176.000 0.042 0.000 0.982 317 Q CA 1.556 57.291 55.803 -0.114 0.000 0.838 317 Q CB -0.368 28.292 28.738 -0.131 0.000 0.899 317 Q HN 0.571 nan 8.270 nan 0.000 0.423 318 Y N -0.310 119.868 120.300 -0.203 0.000 2.256 318 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 318 Y C 2.096 177.851 175.900 -0.241 0.000 1.155 318 Y CA 0.369 58.255 58.100 -0.356 0.000 1.203 318 Y CB -0.783 37.383 38.460 -0.490 0.000 0.980 318 Y HN 0.114 nan 8.280 nan 0.000 0.530 319 F N -0.185 119.698 119.950 -0.111 0.000 2.120 319 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 319 F C 2.234 178.078 175.800 0.074 0.000 1.095 319 F CA 0.698 58.690 58.000 -0.013 0.000 1.249 319 F CB -1.488 37.552 39.000 0.067 0.000 0.995 319 F HN 0.059 nan 8.300 nan 0.000 0.480 320 L N -0.972 120.433 121.223 0.303 0.000 2.349 320 L HA -0.223 4.117 4.340 -0.000 0.000 0.220 320 L C 1.459 178.436 176.870 0.178 0.000 1.130 320 L CA 1.017 55.995 54.840 0.231 0.000 0.791 320 L CB -0.777 41.421 42.059 0.232 0.000 0.918 320 L HN 0.256 nan 8.230 nan 0.000 0.444 321 H N -0.031 119.072 119.070 0.054 0.000 2.660 321 H HA 0.189 4.745 4.556 -0.000 0.000 0.310 321 H C 0.155 175.539 175.328 0.092 0.000 1.080 321 H CA -0.216 55.845 56.048 0.021 0.000 1.145 321 H CB 0.196 29.910 29.762 -0.079 0.000 1.432 321 H HN 0.491 nan 8.280 nan 0.000 0.542 322 Q N 0.933 120.852 119.800 0.199 0.000 2.214 322 Q HA 0.276 4.616 4.340 -0.000 0.000 0.251 322 Q C -0.357 175.694 176.000 0.086 0.000 0.936 322 Q CA -0.591 55.322 55.803 0.183 0.000 0.894 322 Q CB 1.838 30.687 28.738 0.186 0.000 1.252 322 Q HN 0.129 nan 8.270 nan 0.000 0.448 323 Q N 1.937 121.778 119.800 0.068 0.000 2.878 323 Q HA 0.312 4.652 4.340 -0.000 0.000 0.232 323 Q C -2.563 173.451 176.000 0.023 0.000 0.893 323 Q CA -1.317 54.506 55.803 0.032 0.000 0.742 323 Q CB 0.898 29.649 28.738 0.022 0.000 1.354 323 Q HN 0.425 nan 8.270 nan 0.000 0.466 324 P HA 0.657 nan 4.420 nan 0.000 0.287 324 P C -0.603 176.710 177.300 0.021 0.000 1.296 324 P CA -0.686 62.423 63.100 0.015 0.000 0.811 324 P CB 0.561 32.264 31.700 0.005 0.000 1.211 325 A N 0.801 123.632 122.820 0.019 0.000 2.567 325 A HA 0.164 4.484 4.320 -0.000 0.000 0.236 325 A C 0.481 178.049 177.584 -0.026 0.000 1.088 325 A CA 0.387 52.428 52.037 0.007 0.000 0.776 325 A CB -0.653 18.349 19.000 0.003 0.000 1.033 325 A HN 0.758 nan 8.150 nan 0.000 0.513 326 N N -0.358 118.301 118.700 -0.069 0.000 2.655 326 N HA 0.071 4.811 4.740 -0.000 0.000 0.277 326 N C 0.256 175.657 175.510 -0.182 0.000 1.177 326 N CA 0.024 53.014 53.050 -0.101 0.000 0.882 326 N CB 0.820 39.260 38.487 -0.079 0.000 1.481 326 N HN 0.790 nan 8.380 nan 0.000 0.547 327 C N 2.882 122.044 119.300 -0.229 0.000 2.432 327 C HA 0.092 4.552 4.460 -0.000 0.000 0.280 327 C C 2.158 176.864 174.990 -0.474 0.000 1.353 327 C CA 0.420 59.201 59.018 -0.396 0.000 1.766 327 C CB -0.688 26.749 27.740 -0.504 0.000 1.924 327 C HN 0.685 nan 8.230 nan 0.000 0.509 328 K N 1.417 121.617 120.400 -0.333 0.000 2.032 328 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 328 K C 2.122 178.644 176.600 -0.128 0.000 1.048 328 K CA 1.899 58.071 56.287 -0.192 0.000 0.927 328 K CB -0.287 32.159 32.500 -0.091 0.000 0.712 328 K HN 0.500 nan 8.250 nan 0.000 0.441 329 V N 1.662 121.488 119.914 -0.147 0.000 2.295 329 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 329 V C 1.994 178.004 176.094 -0.139 0.000 1.049 329 V CA 1.779 64.002 62.300 -0.130 0.000 1.024 329 V CB -0.507 31.224 31.823 -0.153 0.000 0.648 329 V HN 0.344 nan 8.190 nan 0.000 0.447 330 E N 0.535 120.534 120.200 -0.335 0.000 2.007 330 E HA -0.235 4.115 4.350 -0.000 0.000 0.203 330 E C 2.422 179.070 176.600 0.079 0.000 1.020 330 E CA 1.902 57.975 56.400 -0.546 0.000 0.845 330 E CB -0.428 28.883 29.700 -0.650 0.000 0.779 330 E HN 0.498 nan 8.360 nan 0.000 0.466 331 S N 1.025 116.803 115.700 0.130 0.000 2.390 331 S HA -0.235 4.235 4.470 -0.000 0.000 0.234 331 S C 1.918 176.665 174.600 0.245 0.000 1.063 331 S CA 1.372 59.769 58.200 0.329 0.000 1.108 331 S CB -0.479 62.969 63.200 0.414 0.000 0.975 331 S HN 0.165 nan 8.310 nan 0.000 0.442 332 L N 1.552 122.853 121.223 0.129 0.000 2.079 332 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 332 L C 2.321 179.261 176.870 0.115 0.000 1.081 332 L CA 1.899 56.793 54.840 0.089 0.000 0.752 332 L CB -1.193 40.884 42.059 0.030 0.000 0.896 332 L HN 0.283 nan 8.230 nan 0.000 0.433 333 A N -1.170 121.768 122.820 0.196 0.000 1.873 333 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 333 A C 2.324 180.024 177.584 0.193 0.000 1.186 333 A CA 1.856 54.052 52.037 0.265 0.000 0.616 333 A CB -0.514 18.852 19.000 0.610 0.000 0.823 333 A HN 0.460 nan 8.150 nan 0.000 0.442 334 M N -1.862 117.905 119.600 0.279 0.000 2.082 334 M HA -0.177 4.303 4.480 -0.000 0.000 0.258 334 M C 2.084 178.356 176.300 -0.046 0.000 1.069 334 M CA 2.172 57.584 55.300 0.187 0.000 1.102 334 M CB -0.428 32.373 32.600 0.333 0.000 1.336 334 M HN 0.576 nan 8.290 nan 0.000 0.404 335 F N 0.987 120.676 119.950 -0.435 0.000 2.069 335 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 335 F C 1.779 177.279 175.800 -0.500 0.000 1.113 335 F CA 1.752 59.211 58.000 -0.902 0.000 1.214 335 F CB -0.472 38.030 39.000 -0.830 0.000 0.978 335 F HN -0.005 nan 8.300 nan 0.000 0.474 336 L N -0.218 120.746 121.223 -0.431 0.000 2.275 336 L HA -0.046 4.294 4.340 -0.000 0.000 0.215 336 L C 2.680 179.320 176.870 -0.384 0.000 1.119 336 L CA 1.030 55.563 54.840 -0.512 0.000 0.790 336 L CB -1.234 40.625 42.059 -0.332 0.000 0.919 336 L HN 0.353 nan 8.230 nan 0.000 0.443 337 G N -0.623 108.041 108.800 -0.227 0.000 2.396 337 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 337 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 337 G C 1.462 176.282 174.900 -0.134 0.000 1.166 337 G CA 0.457 45.486 45.100 -0.118 0.000 0.793 337 G HN 0.411 nan 8.290 nan 0.000 0.533 338 E N 0.061 120.165 120.200 -0.159 0.000 2.150 338 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 338 E C 2.385 178.778 176.600 -0.346 0.000 0.985 338 E CA 0.261 56.542 56.400 -0.199 0.000 0.814 338 E CB -0.201 29.442 29.700 -0.095 0.000 0.752 338 E HN 0.392 nan 8.360 nan 0.000 0.466 339 L N 0.963 121.883 121.223 -0.506 0.000 2.127 339 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 339 L C 2.639 179.221 176.870 -0.480 0.000 1.089 339 L CA 1.515 56.036 54.840 -0.532 0.000 0.757 339 L CB -0.460 41.190 42.059 -0.682 0.000 0.899 339 L HN 0.298 nan 8.230 nan 0.000 0.434 340 S N -0.619 114.743 115.700 -0.565 0.000 2.515 340 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 340 S C 1.810 176.174 174.600 -0.395 0.000 0.987 340 S CA 0.325 58.025 58.200 -0.834 0.000 0.936 340 S CB -0.376 62.178 63.200 -1.078 0.000 0.766 340 S HN 0.396 nan 8.310 nan 0.000 0.528 341 L N 0.621 121.678 121.223 -0.278 0.000 2.201 341 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 341 L C 2.278 179.094 176.870 -0.091 0.000 1.105 341 L CA 0.673 55.411 54.840 -0.170 0.000 0.775 341 L CB -0.561 41.351 42.059 -0.244 0.000 0.913 341 L HN 0.322 nan 8.230 nan 0.000 0.440 342 I N -0.527 119.970 120.570 -0.122 0.000 2.439 342 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 342 I C 0.357 176.505 176.117 0.051 0.000 1.139 342 I CA 1.278 62.546 61.300 -0.053 0.000 1.438 342 I CB -0.556 37.350 38.000 -0.157 0.000 1.085 342 I HN 0.216 nan 8.210 nan 0.000 0.427 343 D N 1.125 121.584 120.400 0.099 0.000 2.458 343 D HA 0.354 4.994 4.640 -0.000 0.000 0.258 343 D C 1.308 177.727 176.300 0.199 0.000 1.134 343 D CA 0.004 54.117 54.000 0.189 0.000 0.915 343 D CB 1.674 42.650 40.800 0.294 0.000 1.028 343 D HN -0.027 nan 8.370 nan 0.000 0.508 344 A N 1.999 124.883 122.820 0.108 0.000 1.954 344 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 344 A C 1.118 178.718 177.584 0.028 0.000 1.199 344 A CA 1.436 53.507 52.037 0.056 0.000 0.657 344 A CB -0.025 18.949 19.000 -0.042 0.000 0.823 344 A HN 0.396 nan 8.150 nan 0.000 0.463 345 D N -1.288 119.122 120.400 0.017 0.000 2.329 345 D HA 0.364 5.004 4.640 -0.000 0.000 0.232 345 D C -2.166 174.116 176.300 -0.029 0.000 1.088 345 D CA -1.743 52.234 54.000 -0.039 0.000 0.835 345 D CB 1.581 42.349 40.800 -0.052 0.000 1.078 345 D HN 0.150 nan 8.370 nan 0.000 0.495 346 P HA 0.076 nan 4.420 nan 0.000 0.274 346 P C 0.500 177.659 177.300 -0.236 0.000 1.352 346 P CA -0.088 62.868 63.100 -0.239 0.000 0.947 346 P CB 0.021 31.547 31.700 -0.290 0.000 1.437 347 Y N -0.404 119.943 120.300 0.079 0.000 2.680 347 Y HA -0.044 4.506 4.550 -0.000 0.000 0.303 347 Y C 1.989 177.934 175.900 0.075 0.000 1.166 347 Y CA 0.463 58.654 58.100 0.152 0.000 1.344 347 Y CB -0.584 37.940 38.460 0.108 0.000 1.002 347 Y HN -0.061 nan 8.280 nan 0.000 0.537 348 L N 0.554 121.821 121.223 0.074 0.000 2.375 348 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 348 L C 1.960 178.808 176.870 -0.037 0.000 1.108 348 L CA 1.258 56.128 54.840 0.050 0.000 0.830 348 L CB -0.397 41.677 42.059 0.026 0.000 0.959 348 L HN 0.208 nan 8.230 nan 0.000 0.457 349 K N -2.506 117.779 120.400 -0.192 0.000 2.487 349 K HA -0.015 4.305 4.320 -0.000 0.000 0.192 349 K C -0.588 175.791 176.600 -0.369 0.000 1.027 349 K CA 0.209 56.305 56.287 -0.318 0.000 1.054 349 K CB -0.161 32.068 32.500 -0.451 0.000 0.824 349 K HN 0.031 nan 8.250 nan 0.000 0.510 350 Y N 1.550 121.835 120.300 -0.025 0.000 2.352 350 Y HA 0.320 4.870 4.550 -0.000 0.000 0.339 350 Y C 0.361 176.237 175.900 -0.039 0.000 0.992 350 Y CA -1.557 56.517 58.100 -0.043 0.000 1.100 350 Y CB 1.128 39.575 38.460 -0.021 0.000 1.192 350 Y HN -0.139 nan 8.280 nan 0.000 0.458 351 L N 5.473 126.748 121.223 0.085 0.000 2.483 351 L HA 0.030 4.370 4.340 -0.000 0.000 0.275 351 L C -1.323 175.531 176.870 -0.027 0.000 1.220 351 L CA -1.244 53.599 54.840 0.005 0.000 0.833 351 L CB 0.455 42.489 42.059 -0.042 0.000 1.102 351 L HN 0.488 nan 8.230 nan 0.000 0.490 352 P HA -0.147 nan 4.420 nan 0.000 0.219 352 P C 1.369 178.535 177.300 -0.224 0.000 1.146 352 P CA 1.154 64.225 63.100 -0.049 0.000 0.808 352 P CB 0.159 31.886 31.700 0.044 0.000 0.779 353 S N -2.016 113.374 115.700 -0.517 0.000 2.489 353 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 353 S C 1.802 176.304 174.600 -0.164 0.000 0.995 353 S CA 0.638 58.373 58.200 -0.775 0.000 0.934 353 S CB -1.337 61.158 63.200 -1.175 0.000 0.771 353 S HN -0.036 nan 8.310 nan 0.000 0.522 354 V N 1.702 121.480 119.914 -0.227 0.000 2.446 354 V HA 0.089 4.209 4.120 -0.000 0.000 0.244 354 V C 2.336 178.302 176.094 -0.213 0.000 1.039 354 V CA 1.089 63.187 62.300 -0.337 0.000 1.045 354 V CB -0.628 30.982 31.823 -0.354 0.000 0.681 354 V HN 0.428 nan 8.190 nan 0.000 0.459 355 I N 1.019 121.522 120.570 -0.111 0.000 2.264 355 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 355 I C 2.601 178.711 176.117 -0.012 0.000 1.111 355 I CA 1.595 62.858 61.300 -0.063 0.000 1.382 355 I CB -0.468 37.539 38.000 0.012 0.000 1.060 355 I HN 0.286 nan 8.210 nan 0.000 0.418 356 A N 0.600 123.444 122.820 0.040 0.000 2.015 356 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 356 A C 2.378 180.202 177.584 0.399 0.000 1.163 356 A CA 1.611 53.747 52.037 0.166 0.000 0.646 356 A CB -1.144 17.904 19.000 0.079 0.000 0.806 356 A HN 0.459 nan 8.150 nan 0.000 0.448 357 G N -0.386 108.580 108.800 0.276 0.000 2.424 357 G HA2 0.079 4.039 3.960 -0.000 0.000 0.214 357 G HA3 0.079 4.039 3.960 -0.000 0.000 0.214 357 G C 1.809 176.664 174.900 -0.075 0.000 1.202 357 G CA 1.296 46.396 45.100 -0.001 0.000 0.793 357 G HN 0.735 nan 8.290 nan 0.000 0.534 358 A N 1.443 124.165 122.820 -0.163 0.000 1.896 358 A HA 0.003 4.323 4.320 -0.000 0.000 0.220 358 A C 2.834 180.445 177.584 0.046 0.000 1.206 358 A CA 3.094 55.069 52.037 -0.104 0.000 0.647 358 A CB -1.109 17.791 19.000 -0.166 0.000 0.828 358 A HN 1.008 nan 8.150 nan 0.000 0.455 359 A N -1.883 120.983 122.820 0.076 0.000 1.933 359 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 359 A C 2.059 179.783 177.584 0.234 0.000 1.175 359 A CA 1.728 53.827 52.037 0.103 0.000 0.628 359 A CB -0.650 18.393 19.000 0.071 0.000 0.814 359 A HN 0.743 nan 8.150 nan 0.000 0.444 360 F N 0.173 120.282 119.950 0.266 0.000 2.146 360 F HA -0.111 4.416 4.527 0.000 0.000 0.298 360 F C 2.188 178.189 175.800 0.335 0.000 1.096 360 F CA 2.027 60.265 58.000 0.396 0.000 1.275 360 F CB -0.655 38.710 39.000 0.607 0.000 1.008 360 F HN 0.509 nan 8.300 nan 0.000 0.480 361 H N -0.354 118.843 119.070 0.211 0.000 2.353 361 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 361 H C 2.015 177.355 175.328 0.021 0.000 1.090 361 H CA 2.189 58.295 56.048 0.098 0.000 1.327 361 H CB -0.538 29.282 29.762 0.097 0.000 1.383 361 H HN 0.295 nan 8.280 nan 0.000 0.508 362 L N 0.367 121.509 121.223 -0.134 0.000 2.093 362 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 362 L C 2.400 179.220 176.870 -0.084 0.000 1.085 362 L CA 1.790 56.548 54.840 -0.138 0.000 0.755 362 L CB -1.365 40.687 42.059 -0.011 0.000 0.904 362 L HN 0.440 nan 8.230 nan 0.000 0.435 363 A N -0.736 122.030 122.820 -0.090 0.000 1.855 363 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 363 A C 2.214 179.718 177.584 -0.133 0.000 1.191 363 A CA 1.802 53.792 52.037 -0.079 0.000 0.613 363 A CB -1.007 17.972 19.000 -0.035 0.000 0.829 363 A HN 0.413 nan 8.150 nan 0.000 0.442 364 L N -1.583 119.480 121.223 -0.267 0.000 1.989 364 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 364 L C 2.338 179.115 176.870 -0.155 0.000 1.071 364 L CA 2.488 57.161 54.840 -0.279 0.000 0.749 364 L CB -1.093 40.696 42.059 -0.450 0.000 0.890 364 L HN 0.527 nan 8.230 nan 0.000 0.431 365 Y N -0.061 120.052 120.300 -0.313 0.000 2.151 365 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 365 Y C 2.478 178.295 175.900 -0.139 0.000 1.166 365 Y CA 2.415 60.363 58.100 -0.253 0.000 1.163 365 Y CB -0.707 37.494 38.460 -0.432 0.000 0.974 365 Y HN 0.238 nan 8.280 nan 0.000 0.511 366 T N -0.759 113.758 114.554 -0.061 0.000 2.737 366 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 366 T C 2.021 176.664 174.700 -0.095 0.000 1.038 366 T CA 1.692 63.766 62.100 -0.044 0.000 1.144 366 T CB -0.577 68.371 68.868 0.133 0.000 0.866 366 T HN 0.183 nan 8.240 nan 0.000 0.434 367 V N 1.538 121.401 119.914 -0.085 0.000 2.407 367 V HA -0.062 4.058 4.120 -0.000 0.000 0.245 367 V C 2.710 178.740 176.094 -0.107 0.000 1.041 367 V CA 2.015 64.267 62.300 -0.079 0.000 1.040 367 V CB -0.535 31.247 31.823 -0.068 0.000 0.671 367 V HN 0.721 nan 8.190 nan 0.000 0.455 368 T N -4.391 110.083 114.554 -0.133 0.000 2.975 368 T HA 0.363 4.713 4.350 -0.000 0.000 0.257 368 T C 1.517 176.118 174.700 -0.165 0.000 1.003 368 T CA 1.034 63.062 62.100 -0.120 0.000 0.932 368 T CB 1.040 69.857 68.868 -0.085 0.000 1.087 368 T HN 0.900 nan 8.240 nan 0.000 0.512 369 G N 1.515 110.146 108.800 -0.282 0.000 2.179 369 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 369 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 369 G C 0.001 174.854 174.900 -0.078 0.000 0.977 369 G CA 0.371 45.234 45.100 -0.394 0.000 0.641 369 G HN 0.727 nan 8.290 nan 0.000 0.533 370 Q N -0.017 119.773 119.800 -0.015 0.000 2.414 370 Q HA 0.689 5.029 4.340 -0.000 0.000 0.206 370 Q C 0.206 176.321 176.000 0.191 0.000 1.058 370 Q CA 0.296 56.147 55.803 0.080 0.000 1.025 370 Q CB 0.805 29.569 28.738 0.044 0.000 1.196 370 Q HN 0.260 nan 8.270 nan 0.000 0.586 371 S N -1.075 114.765 115.700 0.234 0.000 2.667 371 S HA 0.246 4.716 4.470 -0.000 0.000 0.292 371 S C -1.507 173.347 174.600 0.423 0.000 1.126 371 S CA -0.827 57.614 58.200 0.403 0.000 0.881 371 S CB 0.815 64.238 63.200 0.371 0.000 1.132 371 S HN 0.622 nan 8.310 nan 0.000 0.492 372 W N 5.548 127.056 121.300 0.347 0.000 2.589 372 W HA -0.025 4.635 4.660 -0.000 0.000 0.350 372 W C -2.493 174.110 176.519 0.140 0.000 1.201 372 W CA -0.528 56.938 57.345 0.202 0.000 1.225 372 W CB 0.068 29.542 29.460 0.022 0.000 1.226 372 W HN 0.317 nan 8.180 nan 0.000 0.578 373 P HA -0.107 nan 4.420 nan 0.000 0.271 373 P C 0.414 177.507 177.300 -0.345 0.000 1.216 373 P CA 0.412 63.405 63.100 -0.178 0.000 0.771 373 P CB 1.116 32.756 31.700 -0.100 0.000 0.864 374 E N 3.319 123.430 120.200 -0.149 0.000 2.233 374 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 374 E C 1.567 178.089 176.600 -0.129 0.000 1.004 374 E CA 2.407 58.740 56.400 -0.112 0.000 0.819 374 E CB -0.723 28.956 29.700 -0.036 0.000 0.738 374 E HN 0.430 nan 8.360 nan 0.000 0.478 375 S N -0.021 115.618 115.700 -0.102 0.000 2.383 375 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 375 S C 2.070 176.575 174.600 -0.159 0.000 1.026 375 S CA 1.073 59.268 58.200 -0.010 0.000 0.981 375 S CB -0.534 62.761 63.200 0.158 0.000 0.818 375 S HN 0.366 nan 8.310 nan 0.000 0.472 376 L N 0.554 121.482 121.223 -0.491 0.000 2.217 376 L HA 0.129 4.469 4.340 -0.000 0.000 0.211 376 L C 2.413 178.972 176.870 -0.519 0.000 1.107 376 L CA 0.643 54.976 54.840 -0.844 0.000 0.783 376 L CB -0.500 40.626 42.059 -1.556 0.000 0.919 376 L HN 0.316 nan 8.230 nan 0.000 0.442 377 I N -0.407 119.932 120.570 -0.385 0.000 2.142 377 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 377 I C 2.724 178.802 176.117 -0.065 0.000 1.078 377 I CA 1.277 62.543 61.300 -0.056 0.000 1.343 377 I CB -0.313 37.692 38.000 0.009 0.000 1.046 377 I HN 0.186 nan 8.210 nan 0.000 0.405 378 R N 0.721 121.172 120.500 -0.083 0.000 2.091 378 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 378 R C 2.366 178.625 176.300 -0.068 0.000 1.136 378 R CA 1.609 57.680 56.100 -0.049 0.000 0.959 378 R CB -0.357 29.925 30.300 -0.029 0.000 0.856 378 R HN 0.367 nan 8.270 nan 0.000 0.437 379 K N 0.349 120.671 120.400 -0.130 0.000 2.031 379 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 379 K C 1.938 178.418 176.600 -0.200 0.000 1.049 379 K CA 1.882 58.064 56.287 -0.175 0.000 0.939 379 K CB 0.054 32.397 32.500 -0.261 0.000 0.717 379 K HN 0.263 nan 8.250 nan 0.000 0.438 380 T N -4.210 110.220 114.554 -0.206 0.000 3.023 380 T HA 0.228 4.578 4.350 -0.000 0.000 0.249 380 T C 1.412 175.906 174.700 -0.342 0.000 1.050 380 T CA 0.734 62.701 62.100 -0.222 0.000 1.088 380 T CB 0.454 69.162 68.868 -0.268 0.000 0.946 380 T HN 0.421 nan 8.240 nan 0.000 0.480 381 G N 0.664 109.363 108.800 -0.168 0.000 2.176 381 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 381 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 381 G C -0.211 174.718 174.900 0.049 0.000 0.979 381 G CA 0.128 45.183 45.100 -0.075 0.000 0.641 381 G HN 0.599 nan 8.290 nan 0.000 0.530 382 Y N 1.950 122.356 120.300 0.176 0.000 2.301 382 Y HA 0.604 5.154 4.550 -0.000 0.000 0.325 382 Y C 1.250 177.273 175.900 0.206 0.000 1.203 382 Y CA -0.558 57.605 58.100 0.107 0.000 1.255 382 Y CB 0.998 39.441 38.460 -0.027 0.000 1.232 382 Y HN 0.334 nan 8.280 nan 0.000 0.501 383 T N -1.444 113.225 114.554 0.190 0.000 2.905 383 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 383 T C 0.721 175.318 174.700 -0.172 0.000 1.031 383 T CA -0.823 61.350 62.100 0.123 0.000 1.002 383 T CB 0.965 69.883 68.868 0.084 0.000 1.200 383 T HN 0.275 nan 8.240 nan 0.000 0.560 384 L N 0.591 121.719 121.223 -0.159 0.000 2.131 384 L HA 0.064 4.404 4.340 -0.000 0.000 0.210 384 L C 2.706 179.446 176.870 -0.215 0.000 1.092 384 L CA 1.836 56.493 54.840 -0.305 0.000 0.759 384 L CB -1.611 40.298 42.059 -0.250 0.000 0.903 384 L HN 0.982 nan 8.230 nan 0.000 0.435 385 E N -0.183 119.947 120.200 -0.116 0.000 2.038 385 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 385 E C 2.311 178.849 176.600 -0.104 0.000 1.000 385 E CA 1.925 58.273 56.400 -0.087 0.000 0.803 385 E CB -0.231 29.445 29.700 -0.039 0.000 0.750 385 E HN 0.452 nan 8.360 nan 0.000 0.448 386 S N -0.118 115.525 115.700 -0.094 0.000 2.423 386 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 386 S C 1.950 176.420 174.600 -0.217 0.000 1.014 386 S CA 1.085 59.221 58.200 -0.106 0.000 0.965 386 S CB -0.374 62.809 63.200 -0.027 0.000 0.785 386 S HN 0.380 nan 8.310 nan 0.000 0.495 387 L N 0.503 121.544 121.223 -0.302 0.000 2.509 387 L HA 0.228 4.568 4.340 -0.000 0.000 0.222 387 L C 2.510 179.199 176.870 -0.301 0.000 1.123 387 L CA 0.436 55.041 54.840 -0.391 0.000 0.856 387 L CB -0.316 41.409 42.059 -0.557 0.000 0.985 387 L HN 0.305 nan 8.230 nan 0.000 0.456 388 K N 1.334 121.599 120.400 -0.225 0.000 2.015 388 K HA -0.208 4.112 4.320 -0.000 0.000 0.216 388 K C -0.608 175.915 176.600 -0.129 0.000 1.052 388 K CA 2.031 58.220 56.287 -0.164 0.000 0.937 388 K CB -0.932 31.498 32.500 -0.117 0.000 0.719 388 K HN 0.078 nan 8.250 nan 0.000 0.446 389 P HA -0.215 nan 4.420 nan 0.000 0.215 389 P C 1.535 178.784 177.300 -0.084 0.000 1.163 389 P CA 1.404 64.493 63.100 -0.019 0.000 0.894 389 P CB -0.152 31.590 31.700 0.070 0.000 0.791 390 C N -1.347 117.729 119.300 -0.373 0.000 2.457 390 C HA -0.002 4.458 4.460 -0.000 0.000 0.278 390 C C 2.521 177.279 174.990 -0.387 0.000 1.309 390 C CA 0.249 58.726 59.018 -0.903 0.000 1.735 390 C CB -2.022 24.870 27.740 -1.414 0.000 1.992 390 C HN 0.096 nan 8.230 nan 0.000 0.493 391 L N 1.021 122.091 121.223 -0.255 0.000 2.131 391 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 391 L C 2.353 179.214 176.870 -0.014 0.000 1.092 391 L CA 2.081 56.853 54.840 -0.113 0.000 0.759 391 L CB -0.659 41.325 42.059 -0.126 0.000 0.903 391 L HN 0.297 nan 8.230 nan 0.000 0.435 392 M N -1.179 118.403 119.600 -0.030 0.000 2.132 392 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 392 M C 1.814 178.152 176.300 0.063 0.000 1.065 392 M CA 1.404 56.728 55.300 0.040 0.000 1.122 392 M CB -1.023 31.585 32.600 0.014 0.000 1.365 392 M HN 0.272 nan 8.290 nan 0.000 0.411 393 D N 0.555 120.962 120.400 0.012 0.000 2.097 393 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 393 D C 2.072 178.452 176.300 0.134 0.000 0.984 393 D CA 0.981 54.992 54.000 0.019 0.000 0.826 393 D CB -0.250 40.482 40.800 -0.114 0.000 0.973 393 D HN 0.184 nan 8.370 nan 0.000 0.460 394 L N 0.776 122.102 121.223 0.171 0.000 2.046 394 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 394 L C 2.302 179.319 176.870 0.246 0.000 1.077 394 L CA 1.660 56.648 54.840 0.245 0.000 0.747 394 L CB -0.672 41.474 42.059 0.144 0.000 0.896 394 L HN 0.059 nan 8.230 nan 0.000 0.432 395 H N -0.724 118.415 119.070 0.115 0.000 2.289 395 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 395 H C 2.165 177.586 175.328 0.155 0.000 1.091 395 H CA 2.133 58.273 56.048 0.153 0.000 1.274 395 H CB -0.069 29.753 29.762 0.099 0.000 1.364 395 H HN 0.348 nan 8.280 nan 0.000 0.490 396 Q N -0.357 119.460 119.800 0.029 0.000 2.077 396 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 396 Q C 2.445 178.479 176.000 0.056 0.000 0.989 396 Q CA 2.088 57.873 55.803 -0.031 0.000 0.853 396 Q CB -0.964 27.781 28.738 0.011 0.000 0.907 396 Q HN 0.526 nan 8.270 nan 0.000 0.418 397 T N 0.885 115.525 114.554 0.143 0.000 2.720 397 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 397 T C 1.538 176.345 174.700 0.177 0.000 1.037 397 T CA 1.317 63.514 62.100 0.162 0.000 1.144 397 T CB -0.398 68.587 68.868 0.194 0.000 0.864 397 T HN 0.272 nan 8.240 nan 0.000 0.444 398 Y N 1.617 121.936 120.300 0.033 0.000 2.224 398 Y HA 0.003 4.553 4.550 0.000 0.000 0.289 398 Y C 1.947 177.882 175.900 0.058 0.000 1.146 398 Y CA 0.635 58.771 58.100 0.061 0.000 1.182 398 Y CB -0.759 37.779 38.460 0.131 0.000 0.983 398 Y HN 0.191 nan 8.280 nan 0.000 0.524 399 L N -0.316 120.906 121.223 -0.002 0.000 2.072 399 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 399 L C 2.224 179.078 176.870 -0.027 0.000 1.079 399 L CA 1.514 56.281 54.840 -0.122 0.000 0.752 399 L CB -0.408 41.535 42.059 -0.194 0.000 0.906 399 L HN -0.039 nan 8.230 nan 0.000 0.436 400 K N -0.075 120.342 120.400 0.027 0.000 2.459 400 K HA 0.077 4.397 4.320 -0.000 0.000 0.193 400 K C 2.067 178.735 176.600 0.112 0.000 1.030 400 K CA 0.499 56.821 56.287 0.059 0.000 1.026 400 K CB 0.034 32.575 32.500 0.069 0.000 0.809 400 K HN 0.231 nan 8.250 nan 0.000 0.504 401 A N 2.675 125.574 122.820 0.133 0.000 1.869 401 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 401 A C -0.568 177.115 177.584 0.165 0.000 1.203 401 A CA 1.508 53.643 52.037 0.164 0.000 0.638 401 A CB -1.584 17.551 19.000 0.225 0.000 0.831 401 A HN 0.142 nan 8.150 nan 0.000 0.450 402 P HA -0.124 nan 4.420 nan 0.000 0.218 402 P C 0.933 178.293 177.300 0.101 0.000 1.146 402 P CA 1.327 64.493 63.100 0.110 0.000 0.813 402 P CB 0.001 31.744 31.700 0.072 0.000 0.778 403 Q N -2.656 117.202 119.800 0.098 0.000 2.280 403 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 403 Q C 0.403 176.459 176.000 0.093 0.000 0.890 403 Q CA -0.041 55.808 55.803 0.076 0.000 0.947 403 Q CB -0.870 27.894 28.738 0.043 0.000 1.081 403 Q HN 0.408 nan 8.270 nan 0.000 0.502 404 H N -0.351 118.746 119.070 0.045 0.000 2.764 404 H HA 0.174 4.730 4.556 -0.000 0.000 0.341 404 H C 0.975 176.329 175.328 0.043 0.000 1.072 404 H CA 0.554 56.628 56.048 0.043 0.000 1.444 404 H CB 1.297 31.086 29.762 0.046 0.000 1.458 404 H HN 0.199 nan 8.280 nan 0.000 0.572 405 A N 4.933 127.668 122.820 -0.142 0.000 1.940 405 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 405 A C 1.031 178.732 177.584 0.195 0.000 1.190 405 A CA 1.429 53.468 52.037 0.003 0.000 0.647 405 A CB -0.204 18.741 19.000 -0.092 0.000 0.821 405 A HN 0.722 nan 8.150 nan 0.000 0.457 406 Q N -1.040 119.070 119.800 0.516 0.000 2.243 406 Q HA 0.510 4.850 4.340 -0.000 0.000 0.252 406 Q C 0.159 176.278 176.000 0.198 0.000 0.909 406 Q CA 0.041 56.035 55.803 0.317 0.000 0.922 406 Q CB 1.351 30.241 28.738 0.254 0.000 1.215 406 Q HN 0.395 nan 8.270 nan 0.000 0.427 407 Q N 0.196 120.075 119.800 0.132 0.000 2.036 407 Q HA 0.149 4.489 4.340 -0.000 0.000 0.208 407 Q C 0.499 176.566 176.000 0.112 0.000 0.770 407 Q CA 0.136 56.009 55.803 0.118 0.000 0.992 407 Q CB 0.953 29.763 28.738 0.119 0.000 1.209 407 Q HN 0.661 nan 8.270 nan 0.000 0.445 408 S N 0.440 116.200 115.700 0.100 0.000 2.382 408 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 408 S C 1.951 176.628 174.600 0.128 0.000 1.027 408 S CA 0.932 59.192 58.200 0.101 0.000 0.991 408 S CB -0.050 63.201 63.200 0.086 0.000 0.823 408 S HN 0.278 nan 8.310 nan 0.000 0.469 409 I N 1.470 122.117 120.570 0.128 0.000 2.233 409 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 409 I C 2.822 179.185 176.117 0.410 0.000 1.093 409 I CA 1.038 62.478 61.300 0.232 0.000 1.380 409 I CB -0.294 37.752 38.000 0.076 0.000 1.067 409 I HN 0.124 nan 8.210 nan 0.000 0.413 410 R N 0.586 121.296 120.500 0.350 0.000 2.117 410 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 410 R C 2.259 178.706 176.300 0.245 0.000 1.143 410 R CA 1.414 57.738 56.100 0.373 0.000 0.968 410 R CB -0.273 30.194 30.300 0.278 0.000 0.863 410 R HN 0.380 nan 8.270 nan 0.000 0.444 411 E N 0.660 120.973 120.200 0.187 0.000 2.017 411 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 411 E C 1.773 178.451 176.600 0.130 0.000 0.997 411 E CA 1.022 57.500 56.400 0.131 0.000 0.804 411 E CB -0.303 29.457 29.700 0.101 0.000 0.757 411 E HN 0.263 nan 8.360 nan 0.000 0.448 412 K N 0.118 120.602 120.400 0.140 0.000 2.052 412 K HA -0.217 4.103 4.320 -0.000 0.000 0.215 412 K C 1.782 178.394 176.600 0.021 0.000 1.053 412 K CA 1.716 58.043 56.287 0.066 0.000 0.934 412 K CB -0.324 32.200 32.500 0.039 0.000 0.717 412 K HN 0.120 nan 8.250 nan 0.000 0.450 413 Y N 0.520 120.875 120.300 0.092 0.000 2.477 413 Y HA 0.043 4.593 4.550 -0.000 0.000 0.303 413 Y C 1.598 177.506 175.900 0.014 0.000 1.202 413 Y CA 0.472 58.597 58.100 0.043 0.000 1.282 413 Y CB 0.269 38.635 38.460 -0.157 0.000 1.071 413 Y HN 0.071 nan 8.280 nan 0.000 0.510 414 K N -0.101 120.370 120.400 0.119 0.000 2.262 414 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 414 K C 0.937 177.570 176.600 0.055 0.000 1.049 414 K CA -0.014 56.313 56.287 0.068 0.000 0.979 414 K CB 0.088 32.623 32.500 0.058 0.000 0.773 414 K HN 0.184 nan 8.250 nan 0.000 0.474 415 N N 0.728 119.465 118.700 0.063 0.000 2.381 415 N HA -0.090 4.650 4.740 -0.000 0.000 0.241 415 N C 1.023 176.506 175.510 -0.045 0.000 1.279 415 N CA 0.528 53.581 53.050 0.004 0.000 0.896 415 N CB 1.271 39.751 38.487 -0.013 0.000 1.118 415 N HN 0.045 nan 8.380 nan 0.000 0.438 416 S N 2.638 118.276 115.700 -0.104 0.000 2.368 416 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 416 S C 1.810 176.235 174.600 -0.292 0.000 1.030 416 S CA 1.459 59.565 58.200 -0.158 0.000 0.999 416 S CB -0.295 62.817 63.200 -0.147 0.000 0.844 416 S HN 0.755 nan 8.310 nan 0.000 0.459 417 K N 0.312 120.494 120.400 -0.363 0.000 2.144 417 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 417 K C 0.329 176.512 176.600 -0.695 0.000 1.047 417 K CA 1.795 57.727 56.287 -0.591 0.000 0.927 417 K CB -0.337 31.712 32.500 -0.752 0.000 0.716 417 K HN 0.666 nan 8.250 nan 0.000 0.454 418 Y N -0.091 120.154 120.300 -0.092 0.000 2.801 418 Y HA 0.212 4.762 4.550 -0.000 0.000 0.318 418 Y C -0.573 175.460 175.900 0.221 0.000 1.073 418 Y CA -0.453 57.718 58.100 0.118 0.000 1.360 418 Y CB -0.361 38.151 38.460 0.085 0.000 1.220 418 Y HN 0.190 nan 8.280 nan 0.000 0.536 419 H N -1.243 117.868 119.070 0.068 0.000 2.822 419 H HA -0.201 4.355 4.556 -0.000 0.000 0.295 419 H C 1.769 177.130 175.328 0.055 0.000 1.151 419 H CA 0.710 56.788 56.048 0.050 0.000 1.151 419 H CB -1.512 28.282 29.762 0.055 0.000 1.343 419 H HN 0.665 nan 8.280 nan 0.000 0.382 420 G N -0.508 108.371 108.800 0.131 0.000 2.233 420 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.270 420 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.270 420 G C 1.399 176.334 174.900 0.058 0.000 1.011 420 G CA 1.243 46.393 45.100 0.083 0.000 0.762 420 G HN 1.224 nan 8.290 nan 0.000 0.511 421 V N -1.294 118.670 119.914 0.084 0.000 2.568 421 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 421 V C 2.773 178.735 176.094 -0.221 0.000 1.072 421 V CA 2.775 65.061 62.300 -0.024 0.000 1.084 421 V CB -1.006 30.820 31.823 0.005 0.000 0.676 421 V HN 1.206 nan 8.190 nan 0.000 0.469 422 S N 1.083 116.569 115.700 -0.356 0.000 2.440 422 S HA -0.075 4.395 4.470 -0.000 0.000 0.238 422 S C 1.733 176.248 174.600 -0.142 0.000 1.010 422 S CA 1.918 59.810 58.200 -0.513 0.000 0.972 422 S CB -0.916 62.096 63.200 -0.313 0.000 0.774 422 S HN 0.659 nan 8.310 nan 0.000 0.501 423 L N 0.580 121.766 121.223 -0.061 0.000 2.599 423 L HA 0.307 4.647 4.340 -0.000 0.000 0.230 423 L C 0.597 177.471 176.870 0.007 0.000 1.141 423 L CA -0.070 54.765 54.840 -0.007 0.000 0.877 423 L CB -0.387 41.675 42.059 0.006 0.000 1.009 423 L HN 0.259 nan 8.230 nan 0.000 0.447 424 L N 0.570 121.803 121.223 0.016 0.000 2.439 424 L HA 0.066 4.406 4.340 -0.000 0.000 0.269 424 L C -0.098 176.794 176.870 0.037 0.000 1.179 424 L CA -0.237 54.630 54.840 0.044 0.000 0.828 424 L CB 0.438 42.546 42.059 0.082 0.000 1.106 424 L HN 0.181 nan 8.230 nan 0.000 0.467 425 N N 3.072 121.776 118.700 0.006 0.000 2.419 425 N HA 0.282 5.022 4.740 -0.000 0.000 0.264 425 N C -2.368 173.092 175.510 -0.083 0.000 1.031 425 N CA -1.121 51.899 53.050 -0.050 0.000 0.951 425 N CB 0.230 38.698 38.487 -0.033 0.000 1.101 425 N HN 0.358 nan 8.380 nan 0.000 0.488 426 P HA 0.171 nan 4.420 nan 0.000 0.270 426 P C -2.574 174.703 177.300 -0.039 0.000 1.223 426 P CA -0.849 62.036 63.100 -0.358 0.000 0.785 426 P CB -0.091 31.076 31.700 -0.889 0.000 0.923 427 P HA 0.190 nan 4.420 nan 0.000 0.284 427 P C 0.614 178.064 177.300 0.250 0.000 1.253 427 P CA -0.315 62.886 63.100 0.169 0.000 0.800 427 P CB 0.564 32.404 31.700 0.232 0.000 0.961 428 E N 0.434 120.734 120.200 0.168 0.000 2.285 428 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 428 E C 0.063 176.822 176.600 0.265 0.000 0.997 428 E CA 0.513 57.012 56.400 0.166 0.000 0.845 428 E CB -0.309 29.439 29.700 0.081 0.000 0.782 428 E HN 0.521 nan 8.360 nan 0.000 0.491 429 T N -2.226 112.462 114.554 0.222 0.000 2.900 429 T HA 0.465 4.815 4.350 -0.000 0.000 0.303 429 T C 0.514 175.239 174.700 0.041 0.000 1.142 429 T CA -0.914 61.281 62.100 0.158 0.000 1.007 429 T CB 1.487 70.418 68.868 0.105 0.000 1.156 429 T HN 0.029 nan 8.240 nan 0.000 0.490 430 L N 0.624 121.768 121.223 -0.132 0.000 2.316 430 L HA 0.400 4.740 4.340 -0.000 0.000 0.207 430 L C 0.797 177.510 176.870 -0.262 0.000 1.070 430 L CA -0.036 54.599 54.840 -0.342 0.000 0.820 430 L CB -0.575 41.241 42.059 -0.405 0.000 0.992 430 L HN 0.909 nan 8.230 nan 0.000 0.466 431 N N 0.274 118.912 118.700 -0.103 0.000 2.924 431 N HA -0.103 4.637 4.740 -0.000 0.000 0.246 431 N C -0.243 175.227 175.510 -0.068 0.000 1.120 431 N CA -0.270 52.752 53.050 -0.047 0.000 0.691 431 N CB -1.361 37.129 38.487 0.005 0.000 1.036 431 N HN 0.147 nan 8.380 nan 0.000 0.557 432 L N 0.000 121.173 121.223 -0.083 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 432 L CB 0.000 41.996 42.059 -0.104 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502