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 2erq_1_B DATA FIRST_RESID 187 DATA SEQUENCE LTPEQQRYLN AKKYVKLFLV ADYIMYLKYG RNLTAVRTRM YDIVNVITPI DATA SEQUENCE YHRMNIHVAL VGLEIWSNTD KIIVQSSADV TLDLFAKWRA TDLLSRKSHD DATA SEQUENCE NAQLLTGINF NGPTAGLGYL GGIcNTMYSA GIVQDHSKIH HLVAIAMAHE DATA SEQUENCE MGHNLGMDHD KDTcTcGTRP cVMAGALSCE ASFLFSDcSQ KDHREFLIKN DATA SEQUENCE MPQcILKKPL KTDVVSPAVc GNYFVEVGEE cDcGSPRTcR DPccDATTcK DATA SEQUENCE LRQGAQcAEG LccDQcRFKG AGTEcRAAKD EcDMADVcTG RSAEcTDRFQ DATA SEQUENCE RNGQPcKNNN GYcYNGKcPI MADQcIALFG PGATVSQDAc FQFNREGNHY DATA SEQUENCE GYcRKEQNTK IAcEPQDVKc GRLYcFPNSP ENKNPcNIYY SPNDEDKGMV DATA SEQUENCE LPGTKcADRK AcSNGQcVDV TTP 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 187 L HA 0.000 nan 4.340 nan 0.000 0.249 187 L C 0.000 176.869 176.870 -0.001 0.000 1.165 187 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 187 L CB 0.000 42.061 42.059 0.004 0.000 0.961 188 T N -4.122 110.431 114.554 -0.002 0.000 2.910 188 T HA 0.555 4.905 4.350 0.000 0.000 0.287 188 T C -2.459 172.245 174.700 0.007 0.000 1.050 188 T CA -1.754 60.345 62.100 -0.001 0.000 1.011 188 T CB 2.189 71.051 68.868 -0.010 0.000 1.195 188 T HN 0.330 nan 8.240 nan 0.000 0.540 189 P HA 0.023 nan 4.420 nan 0.000 0.218 189 P C 1.212 178.526 177.300 0.023 0.000 1.149 189 P CA 0.842 63.950 63.100 0.014 0.000 0.817 189 P CB 0.191 31.897 31.700 0.010 0.000 0.785 190 E N -0.739 119.471 120.200 0.015 0.000 2.170 190 E HA -0.125 4.225 4.350 0.000 0.000 0.191 190 E C 1.887 178.515 176.600 0.047 0.000 0.981 190 E CA 0.474 56.888 56.400 0.023 0.000 0.830 190 E CB -0.025 29.671 29.700 -0.008 0.000 0.775 190 E HN 0.261 nan 8.360 nan 0.000 0.470 191 Q N 0.274 120.091 119.800 0.029 0.000 1.941 191 Q HA -0.230 4.110 4.340 0.000 0.000 0.201 191 Q C 2.244 178.303 176.000 0.097 0.000 0.982 191 Q CA 1.572 57.406 55.803 0.051 0.000 0.839 191 Q CB -0.284 28.461 28.738 0.013 0.000 0.904 191 Q HN 0.109 nan 8.270 nan 0.000 0.427 192 Q N 1.185 121.019 119.800 0.056 0.000 2.197 192 Q HA -0.197 4.143 4.340 0.000 0.000 0.207 192 Q C 1.865 177.898 176.000 0.054 0.000 0.984 192 Q CA 1.662 57.493 55.803 0.046 0.000 0.869 192 Q CB -0.159 28.596 28.738 0.028 0.000 0.906 192 Q HN 0.209 nan 8.270 nan 0.000 0.426 193 R N -1.345 119.197 120.500 0.069 0.000 2.115 193 R HA -0.182 4.158 4.340 0.000 0.000 0.230 193 R C 1.967 178.326 176.300 0.098 0.000 1.111 193 R CA 1.373 57.515 56.100 0.071 0.000 0.976 193 R CB -0.364 29.980 30.300 0.072 0.000 0.870 193 R HN 0.451 nan 8.270 nan 0.000 0.445 194 Y N 1.276 121.577 120.300 0.002 0.000 2.153 194 Y HA -0.111 4.440 4.550 0.000 0.000 0.289 194 Y C 1.935 177.837 175.900 0.004 0.000 1.127 194 Y CA 1.490 59.592 58.100 0.003 0.000 1.131 194 Y CB -0.386 38.066 38.460 -0.014 0.000 0.995 194 Y HN -0.034 nan 8.280 nan 0.000 0.505 195 L N 0.440 121.648 121.223 -0.026 0.000 2.081 195 L HA -0.315 4.025 4.340 0.000 0.000 0.212 195 L C 2.057 178.853 176.870 -0.123 0.000 1.080 195 L CA 1.571 56.346 54.840 -0.108 0.000 0.754 195 L CB -0.847 41.208 42.059 -0.007 0.000 0.893 195 L HN 0.366 nan 8.230 nan 0.000 0.433 196 N N 0.626 119.284 118.700 -0.070 0.000 2.106 196 N HA -0.041 4.699 4.740 0.000 0.000 0.188 196 N C 1.029 176.494 175.510 -0.074 0.000 1.029 196 N CA 0.933 53.953 53.050 -0.051 0.000 0.848 196 N CB -0.327 38.152 38.487 -0.014 0.000 1.007 196 N HN 0.255 nan 8.380 nan 0.000 0.423 197 A N 1.943 124.709 122.820 -0.091 0.000 2.587 197 A HA -0.061 4.259 4.320 0.000 0.000 0.235 197 A C 0.212 177.731 177.584 -0.109 0.000 1.044 197 A CA 0.251 52.244 52.037 -0.073 0.000 0.754 197 A CB -0.092 18.866 19.000 -0.068 0.000 0.968 197 A HN 0.235 nan 8.150 nan 0.000 0.509 198 K N 2.138 122.502 120.400 -0.059 0.000 2.412 198 K HA 0.163 4.483 4.320 0.000 0.000 0.281 198 K C -0.058 176.373 176.600 -0.281 0.000 1.027 198 K CA -0.114 56.078 56.287 -0.158 0.000 0.989 198 K CB 0.475 32.905 32.500 -0.117 0.000 0.935 198 K HN 0.495 nan 8.250 nan 0.000 0.475 199 K N 2.363 122.552 120.400 -0.352 0.000 2.087 199 K HA 0.381 4.701 4.320 0.000 0.000 0.255 199 K C -0.674 175.604 176.600 -0.537 0.000 0.988 199 K CA -0.495 55.624 56.287 -0.280 0.000 0.915 199 K CB 0.775 33.208 32.500 -0.112 0.000 1.043 199 K HN 0.437 nan 8.250 nan 0.000 0.457 200 Y N -1.154 119.206 120.300 0.099 0.000 2.441 200 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 200 Y C -0.576 175.358 175.900 0.058 0.000 1.061 200 Y CA -1.046 57.121 58.100 0.112 0.000 1.032 200 Y CB 1.967 40.510 38.460 0.139 0.000 1.266 200 Y HN 0.053 nan 8.280 nan 0.000 0.441 201 V N 3.876 123.872 119.914 0.136 0.000 2.326 201 V HA 0.305 4.425 4.120 0.000 0.000 0.281 201 V C -0.438 175.704 176.094 0.080 0.000 1.015 201 V CA -1.253 61.088 62.300 0.068 0.000 0.823 201 V CB 1.152 32.942 31.823 -0.055 0.000 1.009 201 V HN 0.617 nan 8.190 nan 0.000 0.436 202 K N 4.736 125.211 120.400 0.125 0.000 2.220 202 K HA 0.324 4.644 4.320 0.000 0.000 0.283 202 K C -0.479 176.231 176.600 0.184 0.000 1.098 202 K CA -0.406 55.961 56.287 0.134 0.000 0.928 202 K CB 0.719 33.309 32.500 0.151 0.000 1.214 202 K HN 0.437 nan 8.250 nan 0.000 0.442 203 L N 3.718 125.018 121.223 0.130 0.000 2.326 203 L HA 0.366 4.706 4.340 0.000 0.000 0.278 203 L C -0.991 175.971 176.870 0.153 0.000 1.092 203 L CA -0.126 54.807 54.840 0.155 0.000 0.810 203 L CB 0.347 42.448 42.059 0.069 0.000 1.153 203 L HN 0.392 nan 8.230 nan 0.000 0.439 204 F N 5.697 125.680 119.950 0.055 0.000 2.426 204 F HA 0.571 5.098 4.527 0.000 0.000 0.348 204 F C -1.105 174.700 175.800 0.010 0.000 1.124 204 F CA -0.635 57.316 58.000 -0.080 0.000 1.008 204 F CB 1.021 39.705 39.000 -0.526 0.000 1.139 204 F HN 0.298 nan 8.300 nan 0.000 0.452 205 L N 6.726 127.755 121.223 -0.323 0.000 2.317 205 L HA 0.686 5.026 4.340 0.000 0.000 0.281 205 L C -1.003 175.788 176.870 -0.133 0.000 1.024 205 L CA -1.129 53.638 54.840 -0.121 0.000 0.810 205 L CB 1.870 43.836 42.059 -0.156 0.000 1.240 205 L HN 0.313 nan 8.230 nan 0.000 0.427 206 V N 1.907 121.793 119.914 -0.046 0.000 2.604 206 V HA 0.710 4.830 4.120 0.000 0.000 0.305 206 V C -0.118 175.729 176.094 -0.411 0.000 1.043 206 V CA -0.599 61.570 62.300 -0.219 0.000 0.888 206 V CB 1.807 33.499 31.823 -0.218 0.000 0.995 206 V HN 0.846 nan 8.190 nan 0.000 0.429 207 A N 3.273 125.818 122.820 -0.457 0.000 2.331 207 A HA 0.756 5.076 4.320 0.000 0.000 0.320 207 A C -0.380 176.970 177.584 -0.391 0.000 1.138 207 A CA -0.651 51.179 52.037 -0.345 0.000 0.790 207 A CB 0.850 19.723 19.000 -0.212 0.000 1.206 207 A HN 0.895 nan 8.150 nan 0.000 0.470 208 D N 1.183 121.431 120.400 -0.253 0.000 2.411 208 D HA 0.006 4.646 4.640 0.000 0.000 0.251 208 D C 0.832 177.244 176.300 0.186 0.000 1.201 208 D CA -0.380 53.619 54.000 -0.003 0.000 0.996 208 D CB 0.238 41.082 40.800 0.072 0.000 1.101 208 D HN 0.494 nan 8.370 nan 0.000 0.504 209 Y N 0.124 120.552 120.300 0.213 0.000 2.207 209 Y HA -0.162 4.388 4.550 0.000 0.000 0.287 209 Y C 2.088 178.091 175.900 0.172 0.000 1.156 209 Y CA 1.554 59.783 58.100 0.216 0.000 1.182 209 Y CB -0.267 38.304 38.460 0.186 0.000 0.979 209 Y HN 0.367 nan 8.280 nan 0.000 0.521 210 I N -0.841 119.807 120.570 0.129 0.000 2.286 210 I HA -0.359 3.811 4.170 0.000 0.000 0.248 210 I C 2.276 178.350 176.117 -0.071 0.000 1.115 210 I CA 1.000 62.294 61.300 -0.011 0.000 1.392 210 I CB -0.363 37.647 38.000 0.017 0.000 1.065 210 I HN 0.279 nan 8.210 nan 0.000 0.418 211 M N -0.378 119.223 119.600 0.001 0.000 2.086 211 M HA -0.255 4.225 4.480 0.000 0.000 0.261 211 M C 2.511 178.872 176.300 0.103 0.000 1.067 211 M CA 1.956 57.299 55.300 0.071 0.000 1.116 211 M CB -1.343 31.292 32.600 0.060 0.000 1.348 211 M HN 0.257 nan 8.290 nan 0.000 0.407 212 Y N 1.415 121.663 120.300 -0.087 0.000 2.114 212 Y HA -0.234 4.317 4.550 0.000 0.000 0.282 212 Y C 2.144 177.939 175.900 -0.175 0.000 1.165 212 Y CA 1.760 59.790 58.100 -0.117 0.000 1.148 212 Y CB -0.678 37.685 38.460 -0.163 0.000 0.972 212 Y HN 0.121 nan 8.280 nan 0.000 0.504 213 L N 0.121 121.065 121.223 -0.465 0.000 2.027 213 L HA -0.224 4.116 4.340 0.000 0.000 0.206 213 L C 2.628 179.283 176.870 -0.359 0.000 1.074 213 L CA 1.896 56.437 54.840 -0.498 0.000 0.745 213 L CB -0.697 41.116 42.059 -0.409 0.000 0.898 213 L HN 0.164 nan 8.230 nan 0.000 0.433 214 K N 0.279 120.496 120.400 -0.304 0.000 2.074 214 K HA -0.223 4.097 4.320 0.000 0.000 0.209 214 K C 1.047 177.279 176.600 -0.613 0.000 1.048 214 K CA 1.737 57.766 56.287 -0.430 0.000 0.926 214 K CB -0.162 32.062 32.500 -0.461 0.000 0.713 214 K HN 0.220 nan 8.250 nan 0.000 0.444 215 Y N 0.414 120.600 120.300 -0.190 0.000 2.775 215 Y HA 0.223 4.773 4.550 0.000 0.000 0.349 215 Y C 0.876 176.659 175.900 -0.196 0.000 1.094 215 Y CA 0.152 58.151 58.100 -0.167 0.000 1.467 215 Y CB 0.361 38.739 38.460 -0.136 0.000 1.272 215 Y HN 0.320 nan 8.280 nan 0.000 0.515 216 G N 1.303 109.981 108.800 -0.204 0.000 2.273 216 G HA2 -0.398 3.562 3.960 0.000 0.000 0.280 216 G HA3 -0.398 3.562 3.960 0.000 0.000 0.280 216 G C 0.639 175.375 174.900 -0.274 0.000 1.047 216 G CA 0.390 45.367 45.100 -0.206 0.000 0.869 216 G HN 0.645 nan 8.290 nan 0.000 0.502 217 R N -1.912 118.264 120.500 -0.541 0.000 3.627 217 R HA -0.237 4.104 4.340 0.000 0.000 0.281 217 R C 0.319 176.489 176.300 -0.217 0.000 1.140 217 R CA 1.118 56.670 56.100 -0.913 0.000 0.761 217 R CB -1.547 28.357 30.300 -0.660 0.000 1.181 217 R HN 0.547 nan 8.270 nan 0.000 0.472 218 N N 1.026 119.680 118.700 -0.077 0.000 2.621 218 N HA 0.173 4.913 4.740 0.000 0.000 0.237 218 N C 0.974 176.536 175.510 0.087 0.000 0.997 218 N CA -0.341 52.734 53.050 0.042 0.000 0.918 218 N CB 0.690 39.181 38.487 0.006 0.000 1.122 218 N HN 0.158 nan 8.380 nan 0.000 0.510 219 L N 1.404 122.719 121.223 0.153 0.000 2.051 219 L HA -0.246 4.094 4.340 0.000 0.000 0.214 219 L C 1.875 178.738 176.870 -0.011 0.000 1.076 219 L CA 1.465 56.359 54.840 0.090 0.000 0.758 219 L CB -0.647 41.455 42.059 0.071 0.000 0.890 219 L HN 0.449 nan 8.230 nan 0.000 0.433 220 T N -0.259 114.291 114.554 -0.006 0.000 2.746 220 T HA -0.157 4.193 4.350 0.000 0.000 0.267 220 T C 2.034 176.673 174.700 -0.101 0.000 1.039 220 T CA 1.304 63.381 62.100 -0.038 0.000 1.142 220 T CB -0.259 68.608 68.868 -0.001 0.000 0.866 220 T HN 0.480 nan 8.240 nan 0.000 0.444 221 A N 0.899 123.672 122.820 -0.078 0.000 1.933 221 A HA -0.034 4.286 4.320 0.000 0.000 0.218 221 A C 2.554 179.958 177.584 -0.300 0.000 1.175 221 A CA 1.238 53.202 52.037 -0.122 0.000 0.628 221 A CB -0.882 18.113 19.000 -0.009 0.000 0.814 221 A HN 0.372 nan 8.150 nan 0.000 0.444 222 V N -0.071 119.691 119.914 -0.254 0.000 2.453 222 V HA -0.220 3.900 4.120 0.000 0.000 0.247 222 V C 2.602 178.420 176.094 -0.461 0.000 1.048 222 V CA 2.048 64.120 62.300 -0.381 0.000 1.049 222 V CB -0.787 30.942 31.823 -0.156 0.000 0.672 222 V HN 0.528 nan 8.190 nan 0.000 0.457 223 R N -0.173 120.058 120.500 -0.449 0.000 2.075 223 R HA -0.114 4.227 4.340 0.000 0.000 0.232 223 R C 2.404 178.025 176.300 -1.132 0.000 1.126 223 R CA 1.815 57.444 56.100 -0.785 0.000 0.963 223 R CB -0.841 29.055 30.300 -0.672 0.000 0.858 223 R HN 0.436 nan 8.270 nan 0.000 0.435 224 T N 0.896 115.066 114.554 -0.641 0.000 2.759 224 T HA -0.182 4.168 4.350 0.000 0.000 0.269 224 T C 1.743 176.212 174.700 -0.384 0.000 1.042 224 T CA 1.646 63.526 62.100 -0.366 0.000 1.140 224 T CB -0.187 68.580 68.868 -0.167 0.000 0.864 224 T HN 0.155 nan 8.240 nan 0.000 0.455 225 R N 1.197 121.405 120.500 -0.487 0.000 2.066 225 R HA 0.124 4.464 4.340 0.000 0.000 0.232 225 R C 2.294 178.370 176.300 -0.373 0.000 1.131 225 R CA 1.554 57.368 56.100 -0.477 0.000 0.955 225 R CB -0.541 29.318 30.300 -0.734 0.000 0.851 225 R HN 0.394 nan 8.270 nan 0.000 0.432 226 M N -0.872 118.475 119.600 -0.422 0.000 2.159 226 M HA -0.153 4.327 4.480 0.000 0.000 0.263 226 M C 1.899 178.120 176.300 -0.132 0.000 1.063 226 M CA 1.753 56.879 55.300 -0.290 0.000 1.110 226 M CB -0.463 31.933 32.600 -0.339 0.000 1.374 226 M HN 0.208 nan 8.290 nan 0.000 0.411 227 Y N 0.559 120.767 120.300 -0.153 0.000 2.145 227 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 227 Y C 2.335 178.157 175.900 -0.129 0.000 1.145 227 Y CA 0.151 58.177 58.100 -0.123 0.000 1.148 227 Y CB -0.417 37.976 38.460 -0.111 0.000 0.981 227 Y HN 0.253 nan 8.280 nan 0.000 0.507 228 D N 0.654 121.024 120.400 -0.049 0.000 2.123 228 D HA -0.188 4.452 4.640 0.000 0.000 0.196 228 D C 2.041 178.300 176.300 -0.067 0.000 0.992 228 D CA 1.397 55.275 54.000 -0.203 0.000 0.833 228 D CB -0.344 40.074 40.800 -0.636 0.000 0.954 228 D HN 0.361 nan 8.370 nan 0.000 0.455 229 I N 0.248 120.793 120.570 -0.041 0.000 2.252 229 I HA -0.213 3.957 4.170 0.000 0.000 0.245 229 I C 2.446 178.590 176.117 0.046 0.000 1.102 229 I CA 0.537 61.871 61.300 0.057 0.000 1.385 229 I CB -0.030 37.975 38.000 0.007 0.000 1.064 229 I HN -0.120 nan 8.210 nan 0.000 0.414 230 V N 1.092 121.020 119.914 0.024 0.000 2.427 230 V HA -0.247 3.873 4.120 0.000 0.000 0.248 230 V C 2.034 178.121 176.094 -0.012 0.000 1.051 230 V CA 1.679 63.985 62.300 0.010 0.000 1.048 230 V CB -0.801 31.033 31.823 0.017 0.000 0.666 230 V HN 0.455 nan 8.190 nan 0.000 0.456 231 N N 0.033 118.736 118.700 0.004 0.000 2.348 231 N HA -0.118 4.622 4.740 0.000 0.000 0.185 231 N C 1.519 177.001 175.510 -0.047 0.000 1.019 231 N CA 1.205 54.250 53.050 -0.009 0.000 0.880 231 N CB -0.089 38.406 38.487 0.013 0.000 0.965 231 N HN 0.405 nan 8.380 nan 0.000 0.437 232 V N 0.385 120.272 119.914 -0.044 0.000 2.795 232 V HA 0.084 4.204 4.120 0.000 0.000 0.243 232 V C 2.170 178.143 176.094 -0.200 0.000 1.069 232 V CA 0.347 62.548 62.300 -0.165 0.000 1.089 232 V CB 0.039 31.815 31.823 -0.078 0.000 0.756 232 V HN 0.126 nan 8.190 nan 0.000 0.471 233 I N 0.395 120.920 120.570 -0.075 0.000 2.226 233 I HA -0.242 3.928 4.170 0.000 0.000 0.245 233 I C 2.565 178.648 176.117 -0.057 0.000 1.100 233 I CA 1.742 63.031 61.300 -0.018 0.000 1.374 233 I CB -0.373 37.673 38.000 0.077 0.000 1.057 233 I HN 0.321 nan 8.210 nan 0.000 0.413 234 T N 1.728 116.199 114.554 -0.137 0.000 2.607 234 T HA -0.114 4.236 4.350 0.000 0.000 0.267 234 T C -0.499 173.907 174.700 -0.489 0.000 1.049 234 T CA 1.903 63.825 62.100 -0.297 0.000 1.162 234 T CB -1.362 67.346 68.868 -0.267 0.000 0.863 234 T HN 0.304 nan 8.240 nan 0.000 0.424 235 P HA 0.027 nan 4.420 nan 0.000 0.220 235 P C 1.573 178.764 177.300 -0.181 0.000 1.148 235 P CA 0.955 63.919 63.100 -0.227 0.000 0.803 235 P CB -0.246 31.396 31.700 -0.097 0.000 0.782 236 I N -1.450 118.977 120.570 -0.240 0.000 2.163 236 I HA -0.263 3.907 4.170 0.000 0.000 0.243 236 I C 2.285 178.276 176.117 -0.211 0.000 1.085 236 I CA 1.677 62.827 61.300 -0.250 0.000 1.347 236 I CB -0.688 37.108 38.000 -0.339 0.000 1.044 236 I HN -0.119 nan 8.210 nan 0.000 0.408 237 Y N -0.313 119.972 120.300 -0.025 0.000 2.529 237 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 237 Y C 2.269 178.202 175.900 0.056 0.000 1.177 237 Y CA 0.698 58.823 58.100 0.042 0.000 1.305 237 Y CB -0.720 37.728 38.460 -0.021 0.000 1.047 237 Y HN 0.267 nan 8.280 nan 0.000 0.522 238 H N -1.038 118.098 119.070 0.110 0.000 2.462 238 H HA -0.012 4.544 4.556 0.000 0.000 0.292 238 H C 1.650 176.981 175.328 0.004 0.000 1.049 238 H CA 0.479 56.549 56.048 0.036 0.000 1.334 238 H CB 0.250 30.000 29.762 -0.019 0.000 1.404 238 H HN 0.172 nan 8.280 nan 0.000 0.544 239 R N 0.019 120.612 120.500 0.154 0.000 2.323 239 R HA 0.020 4.360 4.340 0.000 0.000 0.198 239 R C 0.508 176.874 176.300 0.111 0.000 0.988 239 R CA 0.359 56.523 56.100 0.106 0.000 1.041 239 R CB 0.344 30.707 30.300 0.104 0.000 0.926 239 R HN 0.295 nan 8.270 nan 0.000 0.476 240 M N -0.038 119.641 119.600 0.132 0.000 2.502 240 M HA 0.088 4.568 4.480 0.000 0.000 0.351 240 M C 0.023 176.381 176.300 0.097 0.000 1.118 240 M CA -0.075 55.282 55.300 0.094 0.000 0.952 240 M CB 0.014 32.650 32.600 0.060 0.000 1.424 240 M HN 0.035 nan 8.290 nan 0.000 0.529 241 N N 1.583 120.330 118.700 0.078 0.000 2.741 241 N HA -0.177 4.563 4.740 0.000 0.000 0.250 241 N C -1.158 174.364 175.510 0.020 0.000 1.115 241 N CA 0.615 53.681 53.050 0.027 0.000 0.724 241 N CB -1.091 37.399 38.487 0.006 0.000 1.090 241 N HN 0.530 nan 8.380 nan 0.000 0.558 242 I N -0.005 120.623 120.570 0.096 0.000 2.509 242 I HA 0.242 4.412 4.170 0.000 0.000 0.293 242 I C -0.120 176.089 176.117 0.153 0.000 1.020 242 I CA -1.011 60.321 61.300 0.053 0.000 1.088 242 I CB 1.691 39.694 38.000 0.006 0.000 1.267 242 I HN 0.186 nan 8.210 nan 0.000 0.430 243 H N 5.358 124.427 119.070 -0.001 0.000 2.595 243 H HA 0.473 5.030 4.556 0.000 0.000 0.313 243 H C -1.252 174.102 175.328 0.044 0.000 1.023 243 H CA -0.454 55.663 56.048 0.115 0.000 1.218 243 H CB 1.165 31.041 29.762 0.190 0.000 1.403 243 H HN 0.258 nan 8.280 nan 0.000 0.477 244 V N 4.667 124.290 119.914 -0.485 0.000 2.508 244 V HA 0.479 4.599 4.120 0.000 0.000 0.281 244 V C 0.307 176.109 176.094 -0.487 0.000 1.041 244 V CA 0.327 62.421 62.300 -0.343 0.000 1.016 244 V CB 0.497 32.194 31.823 -0.211 0.000 0.984 244 V HN 0.966 nan 8.190 nan 0.000 0.478 245 A N 5.629 128.322 122.820 -0.212 0.000 2.356 245 A HA 0.735 5.055 4.320 0.000 0.000 0.310 245 A C -0.924 176.615 177.584 -0.074 0.000 1.075 245 A CA -0.675 51.261 52.037 -0.168 0.000 0.746 245 A CB 1.240 20.139 19.000 -0.169 0.000 1.221 245 A HN 0.752 nan 8.150 nan 0.000 0.443 246 L N 4.338 125.521 121.223 -0.066 0.000 2.342 246 L HA 0.336 4.676 4.340 0.000 0.000 0.285 246 L C 1.050 177.906 176.870 -0.023 0.000 1.095 246 L CA 0.404 55.220 54.840 -0.039 0.000 0.843 246 L CB 0.876 42.917 42.059 -0.030 0.000 1.201 246 L HN 0.745 nan 8.230 nan 0.000 0.445 247 V N 1.983 121.904 119.914 0.012 0.000 3.471 247 V HA 0.614 4.734 4.120 0.000 0.000 0.258 247 V C 0.762 176.885 176.094 0.048 0.000 1.192 247 V CA 0.669 63.005 62.300 0.060 0.000 1.116 247 V CB -0.371 31.535 31.823 0.137 0.000 0.792 247 V HN 0.722 nan 8.190 nan 0.000 0.459 248 G N -0.044 108.678 108.800 -0.131 0.000 2.690 248 G HA2 0.667 4.627 3.960 0.000 0.000 0.293 248 G HA3 0.667 4.627 3.960 0.000 0.000 0.293 248 G C -2.233 171.987 174.900 -1.134 0.000 1.399 248 G CA -0.649 44.157 45.100 -0.491 0.000 0.890 248 G HN 0.286 nan 8.290 nan 0.000 0.485 249 L N 0.047 120.706 121.223 -0.940 0.000 2.482 249 L HA 0.818 5.159 4.340 0.000 0.000 0.263 249 L C -0.916 175.785 176.870 -0.282 0.000 0.957 249 L CA -0.522 53.947 54.840 -0.619 0.000 0.836 249 L CB 2.366 44.278 42.059 -0.246 0.000 1.324 249 L HN 0.744 nan 8.230 nan 0.000 0.406 250 E N 4.419 124.536 120.200 -0.138 0.000 2.321 250 E HA 0.581 4.932 4.350 0.000 0.000 0.278 250 E C -1.829 174.739 176.600 -0.054 0.000 0.902 250 E CA -0.538 55.926 56.400 0.106 0.000 0.758 250 E CB 1.829 31.815 29.700 0.475 0.000 1.213 250 E HN 0.619 nan 8.360 nan 0.000 0.426 251 I N 3.554 124.122 120.570 -0.004 0.000 2.410 251 I HA 0.256 4.426 4.170 0.000 0.000 0.286 251 I C -0.535 175.650 176.117 0.113 0.000 1.009 251 I CA -0.790 60.475 61.300 -0.058 0.000 1.111 251 I CB 1.012 38.983 38.000 -0.049 0.000 1.262 251 I HN 0.537 nan 8.210 nan 0.000 0.443 252 W N 5.517 126.816 121.300 -0.002 0.000 1.303 252 W HA 0.093 4.753 4.660 0.000 0.000 0.478 252 W C 1.642 178.169 176.519 0.014 0.000 0.604 252 W CA -0.621 56.726 57.345 0.002 0.000 2.319 252 W CB -0.933 28.528 29.460 0.002 0.000 1.443 252 W HN 0.609 nan 8.180 nan 0.000 0.249 253 S N -1.456 114.250 115.700 0.010 0.000 2.555 253 S HA -0.163 4.307 4.470 0.000 0.000 0.230 253 S C 1.498 176.016 174.600 -0.136 0.000 0.978 253 S CA 1.114 59.028 58.200 -0.476 0.000 0.934 253 S CB 0.069 62.593 63.200 -1.126 0.000 0.766 253 S HN 0.348 nan 8.310 nan 0.000 0.533 254 N N 0.844 119.569 118.700 0.042 0.000 2.414 254 N HA 0.148 4.889 4.740 0.000 0.000 0.189 254 N C 0.092 175.612 175.510 0.016 0.000 1.039 254 N CA 1.242 54.319 53.050 0.045 0.000 0.889 254 N CB 0.792 39.280 38.487 0.001 0.000 1.085 254 N HN 0.350 nan 8.380 nan 0.000 0.442 255 T N -0.513 114.028 114.554 -0.023 0.000 2.886 255 T HA 0.208 4.558 4.350 0.000 0.000 0.330 255 T C -2.242 172.361 174.700 -0.161 0.000 1.488 255 T CA -0.821 61.183 62.100 -0.160 0.000 1.054 255 T CB 0.620 69.370 68.868 -0.197 0.000 1.348 255 T HN 0.007 nan 8.240 nan 0.000 0.489 256 D N 3.075 123.381 120.400 -0.156 0.000 2.414 256 D HA 0.206 4.846 4.640 0.000 0.000 0.242 256 D C 1.018 176.828 176.300 -0.818 0.000 1.129 256 D CA -0.287 53.529 54.000 -0.307 0.000 0.885 256 D CB 1.164 41.956 40.800 -0.013 0.000 1.198 256 D HN 0.363 nan 8.370 nan 0.000 0.437 257 K N 1.280 120.581 120.400 -1.832 0.000 2.366 257 K HA 0.079 4.399 4.320 0.000 0.000 0.198 257 K C 1.036 177.156 176.600 -0.800 0.000 1.044 257 K CA 0.451 55.951 56.287 -1.311 0.000 0.973 257 K CB 0.021 31.516 32.500 -1.674 0.000 0.767 257 K HN 0.601 nan 8.250 nan 0.000 0.475 258 I N -3.539 116.605 120.570 -0.709 0.000 3.457 258 I HA 0.404 4.574 4.170 0.000 0.000 0.307 258 I C -0.746 175.304 176.117 -0.111 0.000 1.138 258 I CA -1.319 59.838 61.300 -0.238 0.000 0.974 258 I CB 1.683 39.659 38.000 -0.039 0.000 1.324 258 I HN -0.312 nan 8.210 nan 0.000 0.485 259 I N 3.338 123.906 120.570 -0.003 0.000 2.282 259 I HA 0.235 4.405 4.170 0.000 0.000 0.290 259 I C -0.396 175.774 176.117 0.088 0.000 1.090 259 I CA -0.788 60.528 61.300 0.027 0.000 1.231 259 I CB 1.089 39.104 38.000 0.025 0.000 1.434 259 I HN 0.259 nan 8.210 nan 0.000 0.487 260 V N 6.874 126.860 119.914 0.119 0.000 2.485 260 V HA 0.064 4.184 4.120 0.000 0.000 0.287 260 V C 0.260 176.437 176.094 0.137 0.000 1.022 260 V CA 0.054 62.450 62.300 0.161 0.000 1.067 260 V CB 0.231 32.162 31.823 0.180 0.000 0.967 260 V HN 0.724 nan 8.190 nan 0.000 0.479 261 Q N 2.541 122.439 119.800 0.164 0.000 2.484 261 Q HA 0.433 4.773 4.340 0.000 0.000 0.285 261 Q C 0.873 176.999 176.000 0.210 0.000 1.097 261 Q CA -0.769 55.120 55.803 0.145 0.000 0.802 261 Q CB 1.912 30.714 28.738 0.106 0.000 1.444 261 Q HN 0.540 nan 8.270 nan 0.000 0.429 262 S N 0.248 116.046 115.700 0.164 0.000 2.400 262 S HA -0.118 4.352 4.470 0.000 0.000 0.232 262 S C 0.945 175.675 174.600 0.217 0.000 1.025 262 S CA 0.995 59.313 58.200 0.197 0.000 0.993 262 S CB -0.047 63.220 63.200 0.112 0.000 0.808 262 S HN 0.548 nan 8.310 nan 0.000 0.478 263 S N 0.976 116.749 115.700 0.122 0.000 2.430 263 S HA 0.488 4.958 4.470 0.000 0.000 0.282 263 S C 1.114 175.681 174.600 -0.055 0.000 1.186 263 S CA -0.148 58.076 58.200 0.041 0.000 1.060 263 S CB 0.854 64.072 63.200 0.029 0.000 0.966 263 S HN 0.351 nan 8.310 nan 0.000 0.501 264 A N 4.928 127.607 122.820 -0.235 0.000 1.933 264 A HA -0.088 4.232 4.320 0.000 0.000 0.218 264 A C 1.889 179.283 177.584 -0.316 0.000 1.175 264 A CA 1.676 53.341 52.037 -0.619 0.000 0.628 264 A CB -0.549 17.982 19.000 -0.781 0.000 0.814 264 A HN 0.879 nan 8.150 nan 0.000 0.444 265 D N -0.022 120.278 120.400 -0.168 0.000 2.092 265 D HA -0.128 4.512 4.640 0.000 0.000 0.193 265 D C 2.138 178.425 176.300 -0.022 0.000 0.994 265 D CA 1.790 55.739 54.000 -0.085 0.000 0.828 265 D CB -0.467 40.309 40.800 -0.040 0.000 0.963 265 D HN 0.253 nan 8.370 nan 0.000 0.450 266 V N 1.477 121.392 119.914 0.002 0.000 2.287 266 V HA -0.236 3.884 4.120 0.000 0.000 0.248 266 V C 2.631 178.770 176.094 0.075 0.000 1.053 266 V CA 2.007 64.336 62.300 0.048 0.000 1.027 266 V CB -0.984 30.870 31.823 0.051 0.000 0.646 266 V HN 0.211 nan 8.190 nan 0.000 0.447 267 T N 0.767 115.355 114.554 0.056 0.000 2.684 267 T HA -0.215 4.135 4.350 0.000 0.000 0.267 267 T C 1.920 176.710 174.700 0.149 0.000 1.036 267 T CA 1.960 64.126 62.100 0.109 0.000 1.148 267 T CB -0.430 68.502 68.868 0.108 0.000 0.863 267 T HN 0.320 nan 8.240 nan 0.000 0.436 268 L N 1.959 123.213 121.223 0.051 0.000 2.012 268 L HA -0.121 4.219 4.340 0.000 0.000 0.210 268 L C 2.157 179.160 176.870 0.222 0.000 1.073 268 L CA 1.978 56.871 54.840 0.088 0.000 0.748 268 L CB -0.973 41.002 42.059 -0.140 0.000 0.891 268 L HN 0.246 nan 8.230 nan 0.000 0.431 269 D N -0.557 119.961 120.400 0.198 0.000 2.092 269 D HA -0.239 4.401 4.640 0.000 0.000 0.193 269 D C 2.178 178.634 176.300 0.260 0.000 0.994 269 D CA 2.035 56.203 54.000 0.281 0.000 0.828 269 D CB -0.028 40.897 40.800 0.209 0.000 0.963 269 D HN 0.481 nan 8.370 nan 0.000 0.450 270 L N -0.205 121.158 121.223 0.233 0.000 2.083 270 L HA -0.172 4.168 4.340 0.000 0.000 0.209 270 L C 2.653 179.736 176.870 0.355 0.000 1.083 270 L CA 0.872 55.857 54.840 0.243 0.000 0.752 270 L CB -0.582 41.597 42.059 0.201 0.000 0.899 270 L HN 0.097 nan 8.230 nan 0.000 0.433 271 F N 0.940 121.039 119.950 0.248 0.000 2.113 271 F HA -0.173 4.354 4.527 0.000 0.000 0.297 271 F C 2.459 178.505 175.800 0.409 0.000 1.103 271 F CA 1.071 59.277 58.000 0.343 0.000 1.248 271 F CB -0.470 38.692 39.000 0.270 0.000 0.999 271 F HN -0.013 nan 8.300 nan 0.000 0.475 272 A N 0.601 123.551 122.820 0.216 0.000 1.873 272 A HA -0.264 4.056 4.320 0.000 0.000 0.218 272 A C 2.304 179.879 177.584 -0.015 0.000 1.193 272 A CA 2.228 54.311 52.037 0.076 0.000 0.629 272 A CB -0.885 18.310 19.000 0.324 0.000 0.826 272 A HN 0.465 nan 8.150 nan 0.000 0.447 273 K N -1.928 118.509 120.400 0.063 0.000 2.063 273 K HA -0.236 4.084 4.320 0.000 0.000 0.208 273 K C 1.811 178.430 176.600 0.032 0.000 1.048 273 K CA 1.744 58.040 56.287 0.016 0.000 0.928 273 K CB -0.317 32.221 32.500 0.063 0.000 0.713 273 K HN 0.759 nan 8.250 nan 0.000 0.442 274 W N 2.214 123.484 121.300 -0.050 0.000 2.363 274 W HA -0.152 4.508 4.660 0.000 0.000 0.296 274 W C 2.139 178.600 176.519 -0.097 0.000 1.212 274 W CA 1.290 58.613 57.345 -0.036 0.000 1.260 274 W CB -0.018 29.480 29.460 0.063 0.000 1.131 274 W HN -0.072 nan 8.180 nan 0.000 0.530 275 R N 0.439 120.790 120.500 -0.249 0.000 2.062 275 R HA -0.131 4.209 4.340 0.000 0.000 0.231 275 R C 2.364 178.414 176.300 -0.418 0.000 1.136 275 R CA 1.870 57.668 56.100 -0.504 0.000 0.948 275 R CB -0.849 29.246 30.300 -0.342 0.000 0.845 275 R HN 0.192 nan 8.270 nan 0.000 0.430 276 A N 0.218 122.869 122.820 -0.281 0.000 1.892 276 A HA -0.219 4.101 4.320 0.000 0.000 0.218 276 A C 2.251 179.689 177.584 -0.244 0.000 1.188 276 A CA 2.482 54.374 52.037 -0.241 0.000 0.631 276 A CB -1.071 17.800 19.000 -0.215 0.000 0.822 276 A HN 0.675 nan 8.150 nan 0.000 0.447 277 T N -4.142 110.262 114.554 -0.249 0.000 3.009 277 T HA 0.001 4.351 4.350 0.000 0.000 0.258 277 T C 1.478 176.006 174.700 -0.287 0.000 1.063 277 T CA 1.503 63.473 62.100 -0.218 0.000 1.139 277 T CB 0.013 68.798 68.868 -0.139 0.000 0.890 277 T HN 0.380 nan 8.240 nan 0.000 0.471 278 D N 0.226 120.325 120.400 -0.501 0.000 2.725 278 D HA 0.137 4.778 4.640 0.000 0.000 0.269 278 D C 1.877 177.808 176.300 -0.615 0.000 1.018 278 D CA 0.029 53.696 54.000 -0.555 0.000 0.956 278 D CB -0.372 40.002 40.800 -0.710 0.000 1.141 278 D HN 0.198 nan 8.370 nan 0.000 0.478 279 L N 1.188 121.822 121.223 -0.982 0.000 1.961 279 L HA -0.004 4.336 4.340 0.000 0.000 0.210 279 L C 2.395 179.024 176.870 -0.401 0.000 1.072 279 L CA 1.646 56.023 54.840 -0.772 0.000 0.749 279 L CB -1.049 40.425 42.059 -0.974 0.000 0.889 279 L HN 0.148 nan 8.230 nan 0.000 0.432 280 L N -0.450 120.597 121.223 -0.294 0.000 2.081 280 L HA -0.267 4.073 4.340 0.000 0.000 0.212 280 L C 2.706 179.485 176.870 -0.151 0.000 1.080 280 L CA 1.654 56.390 54.840 -0.173 0.000 0.754 280 L CB -0.869 41.070 42.059 -0.201 0.000 0.893 280 L HN 0.592 nan 8.230 nan 0.000 0.433 281 S N 0.771 116.364 115.700 -0.179 0.000 2.419 281 S HA -0.216 4.254 4.470 0.000 0.000 0.235 281 S C 1.753 176.297 174.600 -0.093 0.000 1.019 281 S CA 1.222 59.346 58.200 -0.126 0.000 0.982 281 S CB -0.271 62.851 63.200 -0.131 0.000 0.789 281 S HN 0.668 nan 8.310 nan 0.000 0.490 282 R N -0.342 120.093 120.500 -0.108 0.000 2.565 282 R HA 0.505 4.846 4.340 0.000 0.000 0.347 282 R C -0.497 175.783 176.300 -0.033 0.000 1.010 282 R CA -0.510 55.556 56.100 -0.058 0.000 1.126 282 R CB 0.165 30.438 30.300 -0.046 0.000 1.331 282 R HN 0.197 nan 8.270 nan 0.000 0.552 283 K N 0.829 121.204 120.400 -0.041 0.000 2.589 283 K HA 0.132 4.452 4.320 0.000 0.000 0.298 283 K C -1.701 174.963 176.600 0.107 0.000 1.136 283 K CA -0.044 56.259 56.287 0.026 0.000 1.020 283 K CB 1.552 34.045 32.500 -0.013 0.000 1.345 283 K HN 0.061 nan 8.250 nan 0.000 0.478 284 S N 4.147 119.911 115.700 0.106 0.000 2.564 284 S HA 0.506 4.976 4.470 0.000 0.000 0.278 284 S C -0.773 173.957 174.600 0.218 0.000 1.333 284 S CA -0.054 58.199 58.200 0.088 0.000 1.048 284 S CB 0.049 63.275 63.200 0.043 0.000 0.900 284 S HN 0.715 nan 8.310 nan 0.000 0.505 285 H N 1.767 120.862 119.070 0.042 0.000 3.005 285 H HA 0.277 4.833 4.556 0.000 0.000 0.311 285 H C -1.039 174.337 175.328 0.079 0.000 1.366 285 H CA -0.718 55.390 56.048 0.099 0.000 1.210 285 H CB 0.009 29.885 29.762 0.189 0.000 1.894 285 H HN 0.466 nan 8.280 nan 0.000 0.520 286 D N 0.338 120.789 120.400 0.085 0.000 2.213 286 D HA -0.013 4.627 4.640 0.000 0.000 0.205 286 D C 0.344 176.687 176.300 0.071 0.000 0.961 286 D CA 0.948 54.969 54.000 0.035 0.000 0.853 286 D CB 0.678 41.538 40.800 0.100 0.000 0.967 286 D HN 0.528 nan 8.370 nan 0.000 0.496 287 N N -0.392 118.461 118.700 0.255 0.000 2.446 287 N HA 0.392 5.132 4.740 0.000 0.000 0.272 287 N C -2.017 173.783 175.510 0.483 0.000 1.127 287 N CA -0.317 52.915 53.050 0.304 0.000 0.896 287 N CB 2.273 40.877 38.487 0.194 0.000 1.658 287 N HN -0.090 nan 8.380 nan 0.000 0.483 288 A N 2.159 125.255 122.820 0.460 0.000 2.365 288 A HA 0.655 4.975 4.320 0.000 0.000 0.318 288 A C -1.167 176.736 177.584 0.531 0.000 1.091 288 A CA -0.526 51.812 52.037 0.502 0.000 0.763 288 A CB 1.606 20.913 19.000 0.513 0.000 1.248 288 A HN 0.552 nan 8.150 nan 0.000 0.442 289 Q N 0.952 121.013 119.800 0.436 0.000 2.337 289 Q HA 0.408 4.748 4.340 0.000 0.000 0.270 289 Q C -1.588 174.432 176.000 0.033 0.000 1.043 289 Q CA -0.677 55.283 55.803 0.261 0.000 0.794 289 Q CB 2.270 31.099 28.738 0.152 0.000 1.281 289 Q HN 0.670 nan 8.270 nan 0.000 0.446 290 L N 3.746 124.756 121.223 -0.355 0.000 2.260 290 L HA 0.343 4.683 4.340 0.000 0.000 0.289 290 L C -1.096 175.590 176.870 -0.306 0.000 1.057 290 L CA -0.505 53.923 54.840 -0.688 0.000 0.811 290 L CB 0.594 41.835 42.059 -1.362 0.000 1.184 290 L HN 0.504 nan 8.230 nan 0.000 0.429 291 L N 5.527 126.597 121.223 -0.255 0.000 2.270 291 L HA 0.470 4.810 4.340 0.000 0.000 0.286 291 L C 0.037 176.805 176.870 -0.170 0.000 1.059 291 L CA 0.477 55.223 54.840 -0.157 0.000 0.839 291 L CB 0.772 42.747 42.059 -0.140 0.000 1.221 291 L HN 0.767 nan 8.230 nan 0.000 0.431 292 T N 1.993 116.464 114.554 -0.138 0.000 2.925 292 T HA 0.575 4.926 4.350 0.000 0.000 0.285 292 T C 1.010 175.619 174.700 -0.151 0.000 1.021 292 T CA -0.047 61.971 62.100 -0.136 0.000 1.042 292 T CB 1.513 70.316 68.868 -0.109 0.000 1.037 292 T HN 0.651 nan 8.240 nan 0.000 0.481 293 G N 3.038 111.772 108.800 -0.110 0.000 3.042 293 G HA2 0.213 4.173 3.960 0.000 0.000 0.212 293 G HA3 0.213 4.173 3.960 0.000 0.000 0.212 293 G C 0.629 175.438 174.900 -0.152 0.000 1.166 293 G CA -0.253 44.778 45.100 -0.114 0.000 0.767 293 G HN 0.736 nan 8.290 nan 0.000 0.546 294 I N 0.550 121.010 120.570 -0.183 0.000 2.823 294 I HA 0.189 4.359 4.170 0.000 0.000 0.290 294 I C -0.303 175.613 176.117 -0.335 0.000 1.091 294 I CA -0.751 60.438 61.300 -0.184 0.000 1.365 294 I CB 1.136 39.071 38.000 -0.109 0.000 1.427 294 I HN 0.029 nan 8.210 nan 0.000 0.583 295 N N 4.379 122.950 118.700 -0.215 0.000 2.422 295 N HA 0.273 5.013 4.740 0.000 0.000 0.266 295 N C -1.179 174.263 175.510 -0.114 0.000 1.007 295 N CA -0.345 52.583 53.050 -0.205 0.000 0.941 295 N CB 0.467 38.904 38.487 -0.084 0.000 1.115 295 N HN 0.199 nan 8.380 nan 0.000 0.492 296 F N 1.720 121.674 119.950 0.006 0.000 2.429 296 F HA 0.250 4.777 4.527 0.000 0.000 0.348 296 F C 1.174 176.974 175.800 -0.000 0.000 1.109 296 F CA -0.662 57.340 58.000 0.004 0.000 1.232 296 F CB 0.156 39.157 39.000 0.000 0.000 1.157 296 F HN 0.388 nan 8.300 nan 0.000 0.564 297 N N 1.711 120.539 118.700 0.213 0.000 2.407 297 N HA 0.314 5.054 4.740 0.000 0.000 0.250 297 N C 0.613 176.177 175.510 0.091 0.000 1.236 297 N CA 1.096 54.212 53.050 0.109 0.000 0.879 297 N CB 0.509 39.041 38.487 0.076 0.000 1.088 297 N HN 0.886 nan 8.380 nan 0.000 0.450 298 G N 2.122 110.955 108.800 0.056 0.000 2.728 298 G HA2 -0.172 3.788 3.960 0.000 0.000 0.294 298 G HA3 -0.172 3.788 3.960 0.000 0.000 0.294 298 G C -1.781 173.138 174.900 0.032 0.000 1.342 298 G CA -0.281 44.841 45.100 0.038 0.000 0.866 298 G HN 0.482 nan 8.290 nan 0.000 0.534 299 P HA 0.121 nan 4.420 nan 0.000 0.245 299 P C 0.994 178.279 177.300 -0.026 0.000 1.206 299 P CA 1.221 64.311 63.100 -0.016 0.000 0.781 299 P CB -0.212 31.471 31.700 -0.029 0.000 0.994 300 T N -1.003 113.559 114.554 0.014 0.000 2.916 300 T HA 0.392 4.742 4.350 0.000 0.000 0.303 300 T C 1.123 175.881 174.700 0.096 0.000 1.025 300 T CA -0.084 62.032 62.100 0.027 0.000 1.142 300 T CB 1.400 70.294 68.868 0.043 0.000 0.947 300 T HN 0.031 nan 8.240 nan 0.000 0.544 301 A N 1.795 124.642 122.820 0.045 0.000 2.431 301 A HA 0.724 5.044 4.320 0.000 0.000 0.239 301 A C 0.971 178.719 177.584 0.273 0.000 1.230 301 A CA 0.185 52.284 52.037 0.102 0.000 0.928 301 A CB 0.112 18.997 19.000 -0.192 0.000 1.006 301 A HN 1.339 nan 8.150 nan 0.000 0.520 302 G N -1.364 107.566 108.800 0.216 0.000 2.506 302 G HA2 0.538 4.499 3.960 0.000 0.000 0.292 302 G HA3 0.538 4.499 3.960 0.000 0.000 0.292 302 G C -2.149 172.784 174.900 0.055 0.000 1.425 302 G CA -0.385 44.830 45.100 0.191 0.000 0.788 302 G HN 0.685 nan 8.290 nan 0.000 0.490 303 L N -0.627 120.605 121.223 0.014 0.000 2.556 303 L HA 0.893 5.234 4.340 0.000 0.000 0.257 303 L C -0.057 176.789 176.870 -0.040 0.000 0.955 303 L CA 0.565 55.375 54.840 -0.050 0.000 0.850 303 L CB 2.237 44.170 42.059 -0.209 0.000 1.398 303 L HN 1.624 nan 8.230 nan 0.000 0.412 304 G N 1.002 109.757 108.800 -0.076 0.000 2.646 304 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 304 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 304 G C -2.188 172.632 174.900 -0.135 0.000 1.445 304 G CA -0.561 44.489 45.100 -0.083 0.000 0.814 304 G HN 0.286 nan 8.290 nan 0.000 0.495 305 Y N 0.420 120.776 120.300 0.093 0.000 2.480 305 Y HA 0.343 4.894 4.550 0.000 0.000 0.341 305 Y C 0.870 176.767 175.900 -0.005 0.000 1.031 305 Y CA -0.690 57.435 58.100 0.042 0.000 1.295 305 Y CB 1.248 39.786 38.460 0.131 0.000 1.162 305 Y HN 0.414 nan 8.280 nan 0.000 0.523 306 L N 3.731 125.005 121.223 0.083 0.000 2.559 306 L HA 0.251 4.591 4.340 0.000 0.000 0.274 306 L C 1.257 178.109 176.870 -0.030 0.000 1.205 306 L CA 0.831 55.663 54.840 -0.013 0.000 0.907 306 L CB -0.028 41.992 42.059 -0.065 0.000 1.153 306 L HN 0.905 nan 8.230 nan 0.000 0.490 307 G N 3.275 111.972 108.800 -0.173 0.000 2.212 307 G HA2 -0.310 3.651 3.960 0.000 0.000 0.267 307 G HA3 -0.310 3.651 3.960 0.000 0.000 0.267 307 G C 0.863 175.821 174.900 0.097 0.000 1.002 307 G CA 0.599 45.538 45.100 -0.269 0.000 0.729 307 G HN 1.308 nan 8.290 nan 0.000 0.517 308 G N -0.621 108.249 108.800 0.117 0.000 2.956 308 G HA2 0.312 4.272 3.960 0.000 0.000 0.207 308 G HA3 0.312 4.272 3.960 0.000 0.000 0.207 308 G C 0.777 175.803 174.900 0.210 0.000 1.162 308 G CA 0.315 45.537 45.100 0.203 0.000 0.796 308 G HN 0.824 nan 8.290 nan 0.000 0.527 309 I N -0.259 120.429 120.570 0.197 0.000 2.880 309 I HA 0.069 4.240 4.170 0.000 0.000 0.296 309 I C 1.479 177.700 176.117 0.173 0.000 1.220 309 I CA 0.078 61.490 61.300 0.187 0.000 1.435 309 I CB 0.372 38.498 38.000 0.211 0.000 1.339 309 I HN 0.281 nan 8.210 nan 0.000 0.583 310 c N 2.800 121.473 118.600 0.122 0.000 5.861 310 c HA -0.258 4.312 4.570 0.000 0.000 0.325 310 c C 1.065 175.177 174.090 0.038 0.000 2.404 310 c CA 0.732 57.105 56.329 0.074 0.000 2.167 310 c CB -2.995 39.568 42.510 0.089 0.000 3.197 310 c HN 1.030 nan 8.230 nan 0.000 0.285 311 N N 1.228 119.973 118.700 0.074 0.000 2.357 311 N HA 0.016 4.757 4.740 0.000 0.000 0.257 311 N C 0.850 176.348 175.510 -0.020 0.000 1.250 311 N CA 1.284 54.366 53.050 0.053 0.000 0.862 311 N CB 0.949 39.523 38.487 0.146 0.000 1.066 311 N HN 0.541 nan 8.380 nan 0.000 0.468 312 T N 3.356 117.867 114.554 -0.072 0.000 3.007 312 T HA -0.012 4.338 4.350 0.000 0.000 0.270 312 T C 1.492 176.077 174.700 -0.193 0.000 1.107 312 T CA 1.233 63.252 62.100 -0.135 0.000 1.118 312 T CB 0.033 68.824 68.868 -0.128 0.000 0.889 312 T HN 0.571 nan 8.240 nan 0.000 0.506 313 M N -1.623 117.821 119.600 -0.260 0.000 2.304 313 M HA 0.277 4.757 4.480 0.000 0.000 0.281 313 M C 0.273 176.116 176.300 -0.762 0.000 1.014 313 M CA 0.349 55.327 55.300 -0.537 0.000 1.054 313 M CB 0.972 33.124 32.600 -0.747 0.000 1.551 313 M HN 0.122 nan 8.290 nan 0.000 0.548 314 Y N -1.765 118.491 120.300 -0.073 0.000 2.672 314 Y HA 0.340 4.890 4.550 0.000 0.000 0.252 314 Y C 1.074 177.078 175.900 0.174 0.000 1.132 314 Y CA -0.683 57.385 58.100 -0.054 0.000 1.228 314 Y CB 0.655 38.956 38.460 -0.264 0.000 1.310 314 Y HN -0.087 nan 8.280 nan 0.000 0.549 315 S N 1.700 117.531 115.700 0.219 0.000 4.120 315 S HA 0.709 5.179 4.470 0.000 0.000 0.196 315 S C -0.051 174.706 174.600 0.261 0.000 1.447 315 S CA 0.105 58.435 58.200 0.217 0.000 0.939 315 S CB -1.008 62.266 63.200 0.122 0.000 1.496 315 S HN 0.324 nan 8.310 nan 0.000 0.460 316 A N 1.501 124.538 122.820 0.362 0.000 2.606 316 A HA 0.908 5.228 4.320 0.000 0.000 0.293 316 A C -0.135 177.665 177.584 0.360 0.000 1.082 316 A CA -0.414 51.864 52.037 0.402 0.000 0.685 316 A CB 1.366 20.599 19.000 0.388 0.000 1.284 316 A HN 0.806 nan 8.150 nan 0.000 0.408 317 G N -0.447 108.577 108.800 0.373 0.000 2.692 317 G HA2 0.699 4.659 3.960 0.000 0.000 0.291 317 G HA3 0.699 4.659 3.960 0.000 0.000 0.291 317 G C -1.100 173.902 174.900 0.171 0.000 1.423 317 G CA -0.084 45.146 45.100 0.217 0.000 0.843 317 G HN 1.668 nan 8.290 nan 0.000 0.486 318 I N -1.376 119.240 120.570 0.077 0.000 2.498 318 I HA 0.839 5.009 4.170 0.000 0.000 0.290 318 I C -1.180 175.036 176.117 0.165 0.000 1.032 318 I CA -1.272 60.053 61.300 0.042 0.000 1.073 318 I CB 2.257 40.263 38.000 0.011 0.000 1.251 318 I HN 0.242 nan 8.210 nan 0.000 0.426 319 V N 5.040 125.057 119.914 0.172 0.000 2.588 319 V HA 0.379 4.500 4.120 0.000 0.000 0.304 319 V C -0.180 176.004 176.094 0.150 0.000 1.042 319 V CA -0.517 61.906 62.300 0.204 0.000 0.877 319 V CB 1.593 33.491 31.823 0.124 0.000 0.996 319 V HN 0.914 nan 8.190 nan 0.000 0.425 320 Q N 2.104 121.990 119.800 0.143 0.000 2.286 320 Q HA 0.214 4.554 4.340 0.000 0.000 0.257 320 Q C -0.188 175.810 176.000 -0.004 0.000 0.941 320 Q CA -0.393 55.339 55.803 -0.119 0.000 0.912 320 Q CB 1.049 29.641 28.738 -0.242 0.000 1.192 320 Q HN 0.826 nan 8.270 nan 0.000 0.410 321 D N 2.127 122.479 120.400 -0.080 0.000 2.767 321 D HA -0.015 4.625 4.640 0.000 0.000 0.231 321 D C 0.718 176.941 176.300 -0.128 0.000 1.105 321 D CA -0.009 53.938 54.000 -0.088 0.000 1.024 321 D CB -0.184 40.593 40.800 -0.037 0.000 1.123 321 D HN 0.713 nan 8.370 nan 0.000 0.470 322 H N -0.651 118.372 119.070 -0.077 0.000 2.560 322 H HA 0.066 4.622 4.556 0.000 0.000 0.283 322 H C 0.097 175.382 175.328 -0.071 0.000 1.028 322 H CA 0.565 56.563 56.048 -0.083 0.000 1.221 322 H CB 0.025 29.743 29.762 -0.074 0.000 1.363 322 H HN 0.070 nan 8.280 nan 0.000 0.594 323 S N -1.268 114.161 115.700 -0.451 0.000 2.537 323 S HA 0.220 4.690 4.470 0.000 0.000 0.270 323 S C 0.540 175.028 174.600 -0.186 0.000 1.142 323 S CA -0.852 57.193 58.200 -0.259 0.000 0.870 323 S CB 1.875 64.911 63.200 -0.274 0.000 1.112 323 S HN 0.304 nan 8.310 nan 0.000 0.466 324 K N 2.095 122.432 120.400 -0.104 0.000 2.103 324 K HA 0.031 4.351 4.320 0.000 0.000 0.207 324 K C 0.233 176.810 176.600 -0.038 0.000 1.048 324 K CA 1.270 57.526 56.287 -0.051 0.000 0.930 324 K CB -0.352 32.126 32.500 -0.037 0.000 0.716 324 K HN 0.744 nan 8.250 nan 0.000 0.444 325 I N 2.087 122.596 120.570 -0.103 0.000 2.576 325 I HA -0.065 4.105 4.170 0.000 0.000 0.288 325 I C 1.154 177.150 176.117 -0.202 0.000 1.126 325 I CA 0.034 61.243 61.300 -0.152 0.000 1.362 325 I CB 0.738 38.585 38.000 -0.255 0.000 1.419 325 I HN 0.316 nan 8.210 nan 0.000 0.533 326 H N 5.247 124.262 119.070 -0.091 0.000 2.457 326 H HA -0.192 4.364 4.556 0.000 0.000 0.294 326 H C 1.898 177.212 175.328 -0.023 0.000 1.064 326 H CA 1.788 57.793 56.048 -0.071 0.000 1.330 326 H CB -0.369 29.375 29.762 -0.028 0.000 1.395 326 H HN 0.753 nan 8.280 nan 0.000 0.541 327 H N 0.722 119.562 119.070 -0.382 0.000 2.457 327 H HA -0.031 4.525 4.556 0.000 0.000 0.294 327 H C 1.694 177.052 175.328 0.050 0.000 1.064 327 H CA 1.108 57.108 56.048 -0.080 0.000 1.330 327 H CB -0.240 29.538 29.762 0.028 0.000 1.395 327 H HN 0.450 nan 8.280 nan 0.000 0.541 328 L N 0.808 121.772 121.223 -0.432 0.000 2.156 328 L HA -0.080 4.260 4.340 0.000 0.000 0.208 328 L C 2.710 179.570 176.870 -0.017 0.000 1.095 328 L CA 0.469 55.186 54.840 -0.205 0.000 0.770 328 L CB -0.104 41.807 42.059 -0.246 0.000 0.914 328 L HN 0.119 nan 8.230 nan 0.000 0.439 329 V N -0.021 119.816 119.914 -0.129 0.000 2.548 329 V HA -0.172 3.948 4.120 0.000 0.000 0.249 329 V C 2.721 178.852 176.094 0.061 0.000 1.055 329 V CA 1.496 63.748 62.300 -0.081 0.000 1.065 329 V CB -0.631 31.101 31.823 -0.152 0.000 0.681 329 V HN 0.428 nan 8.190 nan 0.000 0.462 330 A N 0.348 123.222 122.820 0.089 0.000 1.877 330 A HA -0.174 4.146 4.320 0.000 0.000 0.216 330 A C 2.182 179.855 177.584 0.148 0.000 1.186 330 A CA 1.879 53.993 52.037 0.129 0.000 0.620 330 A CB -0.540 18.557 19.000 0.163 0.000 0.822 330 A HN 0.473 nan 8.150 nan 0.000 0.443 331 I N -0.203 120.471 120.570 0.173 0.000 2.208 331 I HA -0.317 3.853 4.170 0.000 0.000 0.245 331 I C 2.958 179.155 176.117 0.133 0.000 1.097 331 I CA 1.090 62.475 61.300 0.143 0.000 1.363 331 I CB -0.364 37.702 38.000 0.111 0.000 1.051 331 I HN 0.386 nan 8.210 nan 0.000 0.413 332 A N 0.400 123.303 122.820 0.139 0.000 1.902 332 A HA -0.258 4.062 4.320 0.000 0.000 0.217 332 A C 2.397 180.094 177.584 0.189 0.000 1.181 332 A CA 1.815 53.930 52.037 0.129 0.000 0.623 332 A CB -0.598 18.503 19.000 0.167 0.000 0.818 332 A HN 0.452 nan 8.150 nan 0.000 0.443 333 M N -0.480 119.225 119.600 0.175 0.000 2.175 333 M HA -0.062 4.418 4.480 0.000 0.000 0.264 333 M C 2.189 178.629 176.300 0.232 0.000 1.063 333 M CA 1.488 56.897 55.300 0.182 0.000 1.119 333 M CB -0.186 32.495 32.600 0.135 0.000 1.377 333 M HN 0.406 nan 8.290 nan 0.000 0.415 334 A N -1.018 121.947 122.820 0.241 0.000 1.972 334 A HA -0.241 4.080 4.320 0.000 0.000 0.219 334 A C 1.764 179.559 177.584 0.352 0.000 1.169 334 A CA 2.036 54.274 52.037 0.335 0.000 0.635 334 A CB -1.113 17.976 19.000 0.149 0.000 0.810 334 A HN 0.790 nan 8.150 nan 0.000 0.446 335 H N -0.480 118.679 119.070 0.149 0.000 2.299 335 H HA -0.074 4.483 4.556 0.000 0.000 0.302 335 H C 1.945 177.316 175.328 0.071 0.000 1.078 335 H CA 1.685 57.785 56.048 0.086 0.000 1.323 335 H CB 0.109 29.901 29.762 0.050 0.000 1.381 335 H HN 0.322 nan 8.280 nan 0.000 0.498 336 E N 0.384 120.796 120.200 0.353 0.000 2.110 336 E HA -0.167 4.183 4.350 0.000 0.000 0.193 336 E C 2.285 179.017 176.600 0.221 0.000 0.988 336 E CA 1.108 57.701 56.400 0.322 0.000 0.804 336 E CB -0.255 29.610 29.700 0.276 0.000 0.745 336 E HN 0.638 nan 8.360 nan 0.000 0.458 337 M N -0.185 119.540 119.600 0.208 0.000 2.229 337 M HA -0.044 4.436 4.480 0.000 0.000 0.264 337 M C 2.206 178.569 176.300 0.105 0.000 1.063 337 M CA 1.409 56.797 55.300 0.146 0.000 1.114 337 M CB -0.373 32.306 32.600 0.132 0.000 1.387 337 M HN 0.143 nan 8.290 nan 0.000 0.420 338 G N -0.311 108.583 108.800 0.157 0.000 2.453 338 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 338 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 338 G C 1.213 176.067 174.900 -0.076 0.000 1.201 338 G CA 0.840 45.961 45.100 0.036 0.000 0.784 338 G HN 0.390 nan 8.290 nan 0.000 0.545 339 H N 0.872 119.912 119.070 -0.050 0.000 2.321 339 H HA -0.095 4.461 4.556 0.000 0.000 0.295 339 H C 2.583 177.846 175.328 -0.109 0.000 1.102 339 H CA 1.548 57.541 56.048 -0.091 0.000 1.266 339 H CB -0.629 29.103 29.762 -0.050 0.000 1.363 339 H HN 0.462 nan 8.280 nan 0.000 0.492 340 N N 0.431 119.186 118.700 0.092 0.000 2.205 340 N HA -0.117 4.624 4.740 0.000 0.000 0.186 340 N C 0.993 176.438 175.510 -0.109 0.000 1.015 340 N CA 0.353 53.429 53.050 0.044 0.000 0.862 340 N CB -0.051 38.499 38.487 0.105 0.000 0.986 340 N HN 0.195 nan 8.380 nan 0.000 0.429 341 L N 0.107 121.244 121.223 -0.144 0.000 2.688 341 L HA 0.221 4.561 4.340 0.000 0.000 0.234 341 L C 1.211 177.803 176.870 -0.464 0.000 1.192 341 L CA -0.178 54.550 54.840 -0.186 0.000 0.984 341 L CB -0.048 41.955 42.059 -0.093 0.000 1.232 341 L HN 0.220 nan 8.230 nan 0.000 0.465 342 G N -0.445 107.889 108.800 -0.777 0.000 2.179 342 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 342 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 342 G C 0.372 175.143 174.900 -0.214 0.000 0.977 342 G CA -0.068 44.559 45.100 -0.789 0.000 0.641 342 G HN 0.301 nan 8.290 nan 0.000 0.533 343 M N 1.217 120.742 119.600 -0.125 0.000 2.242 343 M HA 0.407 4.887 4.480 0.000 0.000 0.344 343 M C -0.196 176.118 176.300 0.023 0.000 1.140 343 M CA 0.055 55.323 55.300 -0.054 0.000 1.160 343 M CB 0.569 33.095 32.600 -0.124 0.000 1.491 343 M HN 0.078 nan 8.290 nan 0.000 0.459 344 D N -0.037 120.390 120.400 0.044 0.000 2.374 344 D HA 0.310 4.950 4.640 0.000 0.000 0.239 344 D C -0.595 175.791 176.300 0.144 0.000 0.991 344 D CA -0.500 53.553 54.000 0.089 0.000 0.960 344 D CB 0.776 41.607 40.800 0.053 0.000 1.284 344 D HN 0.572 nan 8.370 nan 0.000 0.512 345 H N 0.234 119.393 119.070 0.149 0.000 2.998 345 H HA -0.010 4.546 4.556 0.000 0.000 0.353 345 H C -0.187 175.189 175.328 0.079 0.000 1.099 345 H CA -0.139 55.982 56.048 0.121 0.000 1.393 345 H CB 0.710 30.570 29.762 0.164 0.000 1.343 345 H HN 0.119 nan 8.280 nan 0.000 0.609 346 D N 2.140 122.653 120.400 0.188 0.000 2.304 346 D HA 0.096 4.736 4.640 0.000 0.000 0.250 346 D C 0.188 176.546 176.300 0.096 0.000 1.107 346 D CA -0.103 53.966 54.000 0.114 0.000 0.885 346 D CB 1.131 41.978 40.800 0.079 0.000 1.192 346 D HN 0.479 nan 8.370 nan 0.000 0.436 347 K N 1.031 121.479 120.400 0.079 0.000 2.246 347 K HA 0.335 4.655 4.320 0.000 0.000 0.239 347 K C 0.503 177.130 176.600 0.044 0.000 1.089 347 K CA -0.821 55.504 56.287 0.063 0.000 0.892 347 K CB 0.979 33.519 32.500 0.067 0.000 1.334 347 K HN 0.016 nan 8.250 nan 0.000 0.507 348 D N 0.736 121.158 120.400 0.036 0.000 1.446 348 D HA -0.386 4.254 4.640 0.000 0.000 0.629 348 D C 1.521 177.836 176.300 0.025 0.000 0.638 348 D CA 2.693 56.709 54.000 0.027 0.000 1.738 348 D CB -1.316 39.499 40.800 0.025 0.000 0.375 348 D HN 0.733 nan 8.370 nan 0.000 0.215 349 T N 0.643 115.213 114.554 0.026 0.000 2.788 349 T HA -0.114 4.236 4.350 0.000 0.000 0.268 349 T C 0.939 175.655 174.700 0.027 0.000 1.044 349 T CA 0.996 63.111 62.100 0.024 0.000 1.139 349 T CB -0.562 68.320 68.868 0.024 0.000 0.867 349 T HN 0.403 nan 8.240 nan 0.000 0.454 350 c N 2.723 121.344 118.600 0.034 0.000 2.378 350 c HA 0.407 4.978 4.570 0.000 0.000 0.395 350 c C 0.852 174.962 174.090 0.032 0.000 1.476 350 c CA -0.289 56.063 56.329 0.039 0.000 1.541 350 c CB -1.397 41.144 42.510 0.051 0.000 2.524 350 c HN 0.564 nan 8.230 nan 0.000 0.595 351 T N 1.002 115.575 114.554 0.032 0.000 2.816 351 T HA 0.588 4.939 4.350 0.000 0.000 0.299 351 T C 0.126 174.842 174.700 0.027 0.000 1.230 351 T CA -0.066 62.047 62.100 0.022 0.000 1.007 351 T CB 1.149 70.026 68.868 0.016 0.000 1.289 351 T HN 1.092 nan 8.240 nan 0.000 0.508 352 c N 0.085 118.694 118.600 0.015 0.000 4.095 352 c HA 0.825 5.395 4.570 0.000 0.000 0.327 352 c C 1.039 175.130 174.090 0.003 0.000 1.811 352 c CA 0.225 56.564 56.329 0.017 0.000 1.785 352 c CB -0.663 41.855 42.510 0.013 0.000 3.120 352 c HN 1.427 nan 8.230 nan 0.000 0.621 353 G N 1.528 110.326 108.800 -0.002 0.000 2.332 353 G HA2 0.301 4.261 3.960 0.000 0.000 0.265 353 G HA3 0.301 4.261 3.960 0.000 0.000 0.265 353 G C 0.372 175.264 174.900 -0.014 0.000 1.329 353 G CA 0.632 45.727 45.100 -0.008 0.000 0.949 353 G HN 0.758 nan 8.290 nan 0.000 0.476 354 T N -1.456 113.087 114.554 -0.020 0.000 3.118 354 T HA 0.345 4.695 4.350 0.000 0.000 0.260 354 T C 0.980 175.660 174.700 -0.033 0.000 1.139 354 T CA 1.012 63.099 62.100 -0.023 0.000 1.085 354 T CB -0.034 68.821 68.868 -0.022 0.000 0.934 354 T HN 0.557 nan 8.240 nan 0.000 0.518 355 R N 1.012 121.486 120.500 -0.043 0.000 2.854 355 R HA 0.575 4.915 4.340 0.000 0.000 0.271 355 R C -2.983 173.280 176.300 -0.061 0.000 0.996 355 R CA -2.542 53.522 56.100 -0.059 0.000 0.961 355 R CB 0.896 31.146 30.300 -0.084 0.000 1.182 355 R HN 0.060 nan 8.270 nan 0.000 0.479 356 P HA -0.006 nan 4.420 nan 0.000 0.267 356 P C -0.726 176.525 177.300 -0.080 0.000 1.200 356 P CA -0.186 62.876 63.100 -0.063 0.000 0.772 356 P CB 0.456 32.115 31.700 -0.069 0.000 0.855 357 c N 1.281 119.847 118.600 -0.057 0.000 2.358 357 c HA 0.200 4.771 4.570 0.000 0.000 0.354 357 c C 2.306 176.344 174.090 -0.086 0.000 1.183 357 c CA -0.621 55.660 56.329 -0.079 0.000 2.150 357 c CB 0.744 43.243 42.510 -0.019 0.000 2.361 357 c HN 0.479 nan 8.230 nan 0.000 0.535 358 V N 1.445 121.230 119.914 -0.215 0.000 2.257 358 V HA -0.291 3.830 4.120 0.000 0.000 0.257 358 V C 2.004 178.146 176.094 0.080 0.000 1.077 358 V CA 2.107 64.284 62.300 -0.204 0.000 1.063 358 V CB -0.451 30.941 31.823 -0.717 0.000 0.664 358 V HN 0.844 nan 8.190 nan 0.000 0.450 359 M N -0.247 119.408 119.600 0.090 0.000 2.639 359 M HA 0.293 4.773 4.480 0.000 0.000 0.220 359 M C 0.805 177.191 176.300 0.142 0.000 1.155 359 M CA -0.620 54.723 55.300 0.071 0.000 1.003 359 M CB -1.762 30.878 32.600 0.066 0.000 1.725 359 M HN 0.359 nan 8.290 nan 0.000 0.489 360 A N -0.092 122.795 122.820 0.112 0.000 2.466 360 A HA 0.435 4.755 4.320 0.000 0.000 0.238 360 A C 1.616 179.156 177.584 -0.072 0.000 1.074 360 A CA 0.502 52.551 52.037 0.020 0.000 0.774 360 A CB -0.126 18.858 19.000 -0.026 0.000 1.015 360 A HN 0.569 nan 8.150 nan 0.000 0.498 361 G N 0.312 108.993 108.800 -0.198 0.000 2.422 361 G HA2 0.323 4.283 3.960 0.000 0.000 0.218 361 G HA3 0.323 4.283 3.960 0.000 0.000 0.218 361 G C 0.646 175.339 174.900 -0.346 0.000 1.140 361 G CA 1.445 46.262 45.100 -0.473 0.000 0.775 361 G HN 1.431 nan 8.290 nan 0.000 0.545 362 A N -1.132 121.565 122.820 -0.206 0.000 2.483 362 A HA 0.747 5.067 4.320 0.000 0.000 0.286 362 A C -0.824 176.652 177.584 -0.180 0.000 1.207 362 A CA -0.780 51.151 52.037 -0.178 0.000 0.764 362 A CB 0.755 19.685 19.000 -0.117 0.000 1.341 362 A HN 0.112 nan 8.150 nan 0.000 0.428 363 L N 2.055 123.170 121.223 -0.180 0.000 2.369 363 L HA 0.367 4.707 4.340 0.000 0.000 0.279 363 L C -0.024 176.770 176.870 -0.127 0.000 1.108 363 L CA 0.035 54.763 54.840 -0.187 0.000 0.852 363 L CB 0.784 42.695 42.059 -0.246 0.000 1.169 363 L HN 0.692 nan 8.230 nan 0.000 0.452 364 S N 0.721 116.357 115.700 -0.107 0.000 2.707 364 S HA 0.115 4.585 4.470 0.000 0.000 0.303 364 S C 0.512 175.069 174.600 -0.072 0.000 1.132 364 S CA -1.014 57.138 58.200 -0.081 0.000 1.046 364 S CB 1.125 64.279 63.200 -0.077 0.000 1.004 364 S HN 0.803 nan 8.310 nan 0.000 0.483 365 C N 1.836 121.101 119.300 -0.058 0.000 2.443 365 C HA 0.078 4.538 4.460 0.000 0.000 0.290 365 C C 1.143 176.104 174.990 -0.048 0.000 1.476 365 C CA 0.479 59.468 59.018 -0.049 0.000 1.772 365 C CB -1.703 26.013 27.740 -0.039 0.000 1.714 365 C HN 0.915 nan 8.230 nan 0.000 0.562 366 E N 1.315 121.477 120.200 -0.063 0.000 2.474 366 E HA 0.410 4.760 4.350 0.000 0.000 0.195 366 E C 1.138 177.669 176.600 -0.116 0.000 1.039 366 E CA 0.502 56.856 56.400 -0.077 0.000 0.881 366 E CB 0.139 29.799 29.700 -0.067 0.000 0.970 366 E HN 0.724 nan 8.360 nan 0.000 0.486 367 A N 1.501 124.250 122.820 -0.118 0.000 2.584 367 A HA 0.191 4.511 4.320 0.000 0.000 0.239 367 A C 0.781 178.196 177.584 -0.282 0.000 1.043 367 A CA 0.350 52.293 52.037 -0.157 0.000 0.756 367 A CB -0.052 18.874 19.000 -0.124 0.000 0.963 367 A HN 0.250 nan 8.150 nan 0.000 0.511 368 S N 1.610 117.134 115.700 -0.293 0.000 2.738 368 S HA 0.644 5.114 4.470 0.000 0.000 0.284 368 S C 0.212 174.543 174.600 -0.448 0.000 1.146 368 S CA -0.374 57.571 58.200 -0.425 0.000 0.997 368 S CB 0.506 63.563 63.200 -0.237 0.000 1.081 368 S HN 0.524 nan 8.310 nan 0.000 0.553 369 F N -0.011 119.840 119.950 -0.164 0.000 2.693 369 F HA 0.381 4.908 4.527 0.000 0.000 0.303 369 F C 0.278 175.884 175.800 -0.323 0.000 1.097 369 F CA -0.568 57.292 58.000 -0.233 0.000 1.330 369 F CB 0.063 38.956 39.000 -0.177 0.000 1.067 369 F HN 0.125 nan 8.300 nan 0.000 0.565 370 L N -0.073 121.067 121.223 -0.137 0.000 2.379 370 L HA 0.361 4.701 4.340 0.000 0.000 0.269 370 L C -0.657 176.067 176.870 -0.244 0.000 1.084 370 L CA -0.776 53.976 54.840 -0.146 0.000 0.802 370 L CB 0.721 42.754 42.059 -0.043 0.000 1.175 370 L HN -0.141 nan 8.230 nan 0.000 0.448 371 F N 0.121 120.044 119.950 -0.044 0.000 2.422 371 F HA 0.300 4.828 4.527 0.000 0.000 0.333 371 F C 0.881 176.670 175.800 -0.018 0.000 1.095 371 F CA -0.435 57.536 58.000 -0.047 0.000 1.038 371 F CB 1.862 40.821 39.000 -0.069 0.000 1.156 371 F HN 0.506 nan 8.300 nan 0.000 0.483 372 S N 1.060 116.887 115.700 0.213 0.000 2.624 372 S HA 0.101 4.571 4.470 0.000 0.000 0.263 372 S C 0.968 175.635 174.600 0.112 0.000 1.287 372 S CA -0.332 57.940 58.200 0.121 0.000 0.990 372 S CB 0.826 64.083 63.200 0.095 0.000 0.950 372 S HN 0.661 nan 8.310 nan 0.000 0.561 373 D N 0.658 121.105 120.400 0.077 0.000 2.123 373 D HA -0.159 4.481 4.640 0.000 0.000 0.196 373 D C 2.006 178.343 176.300 0.063 0.000 0.992 373 D CA 1.414 55.453 54.000 0.064 0.000 0.833 373 D CB -1.507 39.322 40.800 0.049 0.000 0.954 373 D HN 0.535 nan 8.370 nan 0.000 0.455 374 c N 0.740 119.378 118.600 0.064 0.000 2.393 374 c HA -0.119 4.451 4.570 0.000 0.000 0.276 374 c C 3.195 177.323 174.090 0.063 0.000 1.215 374 c CA 1.332 57.698 56.329 0.061 0.000 1.743 374 c CB -1.222 41.326 42.510 0.064 0.000 2.044 374 c HN 0.394 nan 8.230 nan 0.000 0.464 375 S N 0.314 116.056 115.700 0.070 0.000 2.370 375 S HA -0.213 4.257 4.470 0.000 0.000 0.226 375 S C 1.940 176.544 174.600 0.007 0.000 1.033 375 S CA 1.274 59.492 58.200 0.029 0.000 1.011 375 S CB -0.425 62.810 63.200 0.059 0.000 0.852 375 S HN 0.641 nan 8.310 nan 0.000 0.457 376 Q N 1.222 121.042 119.800 0.033 0.000 2.045 376 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 376 Q C 2.118 178.165 176.000 0.077 0.000 0.991 376 Q CA 1.205 57.037 55.803 0.049 0.000 0.851 376 Q CB -0.433 28.342 28.738 0.061 0.000 0.911 376 Q HN 0.445 nan 8.270 nan 0.000 0.418 377 K N 1.178 121.617 120.400 0.064 0.000 1.973 377 K HA -0.108 4.212 4.320 0.000 0.000 0.210 377 K C 1.775 178.416 176.600 0.069 0.000 1.045 377 K CA 1.267 57.589 56.287 0.058 0.000 0.937 377 K CB -0.870 31.660 32.500 0.049 0.000 0.721 377 K HN 0.172 nan 8.250 nan 0.000 0.438 378 D N 0.358 120.803 120.400 0.075 0.000 2.149 378 D HA -0.204 4.436 4.640 0.000 0.000 0.194 378 D C 1.937 178.319 176.300 0.136 0.000 1.001 378 D CA 1.201 55.256 54.000 0.091 0.000 0.849 378 D CB -0.497 40.347 40.800 0.074 0.000 0.939 378 D HN 0.427 nan 8.370 nan 0.000 0.449 379 H N 0.693 119.784 119.070 0.036 0.000 2.389 379 H HA -0.021 4.535 4.556 0.000 0.000 0.299 379 H C 2.245 177.655 175.328 0.136 0.000 1.081 379 H CA 1.333 57.422 56.048 0.069 0.000 1.345 379 H CB 0.236 29.970 29.762 -0.047 0.000 1.393 379 H HN 0.040 nan 8.280 nan 0.000 0.520 380 R N 0.834 121.307 120.500 -0.046 0.000 2.082 380 R HA -0.140 4.201 4.340 0.000 0.000 0.234 380 R C 2.263 178.526 176.300 -0.062 0.000 1.136 380 R CA 1.933 57.980 56.100 -0.088 0.000 0.935 380 R CB -0.084 30.215 30.300 -0.002 0.000 0.842 380 R HN 0.471 nan 8.270 nan 0.000 0.430 381 E N -0.260 119.942 120.200 0.003 0.000 2.070 381 E HA -0.258 4.092 4.350 0.000 0.000 0.197 381 E C 1.830 178.431 176.600 0.002 0.000 1.004 381 E CA 1.685 58.092 56.400 0.012 0.000 0.805 381 E CB -0.370 29.356 29.700 0.043 0.000 0.744 381 E HN 0.340 nan 8.360 nan 0.000 0.451 382 F N 1.555 121.461 119.950 -0.073 0.000 2.091 382 F HA -0.227 4.300 4.527 0.000 0.000 0.299 382 F C 2.013 177.770 175.800 -0.072 0.000 1.103 382 F CA 1.421 59.385 58.000 -0.060 0.000 1.228 382 F CB -0.210 38.771 39.000 -0.031 0.000 0.984 382 F HN -0.073 nan 8.300 nan 0.000 0.477 383 L N -0.230 120.856 121.223 -0.229 0.000 2.141 383 L HA -0.215 4.125 4.340 0.000 0.000 0.209 383 L C 2.470 179.248 176.870 -0.153 0.000 1.094 383 L CA 1.113 55.840 54.840 -0.189 0.000 0.763 383 L CB -0.550 41.491 42.059 -0.030 0.000 0.908 383 L HN 0.225 nan 8.230 nan 0.000 0.437 384 I N -0.339 120.158 120.570 -0.122 0.000 2.286 384 I HA -0.310 3.860 4.170 0.000 0.000 0.248 384 I C 2.562 178.587 176.117 -0.154 0.000 1.115 384 I CA 1.352 62.598 61.300 -0.089 0.000 1.392 384 I CB -0.192 37.776 38.000 -0.053 0.000 1.065 384 I HN 0.217 nan 8.210 nan 0.000 0.418 385 K N 0.325 120.597 120.400 -0.212 0.000 2.243 385 K HA -0.021 4.299 4.320 0.000 0.000 0.201 385 K C 1.281 177.710 176.600 -0.285 0.000 1.051 385 K CA 0.860 57.018 56.287 -0.214 0.000 0.970 385 K CB 0.257 32.651 32.500 -0.177 0.000 0.755 385 K HN 0.361 nan 8.250 nan 0.000 0.465 386 N N -0.321 118.121 118.700 -0.431 0.000 2.211 386 N HA 0.092 4.832 4.740 0.000 0.000 0.216 386 N C -0.305 174.973 175.510 -0.387 0.000 1.240 386 N CA 0.029 52.835 53.050 -0.407 0.000 0.895 386 N CB 0.608 38.771 38.487 -0.540 0.000 1.102 386 N HN 0.018 nan 8.380 nan 0.000 0.498 387 M N 1.992 121.315 119.600 -0.461 0.000 2.351 387 M HA -0.119 4.361 4.480 0.000 0.000 0.181 387 M C -2.368 173.617 176.300 -0.525 0.000 0.852 387 M CA 0.221 55.042 55.300 -0.799 0.000 0.520 387 M CB -1.201 30.810 32.600 -0.982 0.000 1.076 387 M HN -0.074 nan 8.290 nan 0.000 0.881 388 P HA -0.069 nan 4.420 nan 0.000 0.259 388 P C 0.437 177.803 177.300 0.111 0.000 1.211 388 P CA 0.341 63.450 63.100 0.014 0.000 0.810 388 P CB 0.615 32.397 31.700 0.136 0.000 0.815 389 Q N 2.287 122.107 119.800 0.034 0.000 2.181 389 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 389 Q C 2.129 178.215 176.000 0.144 0.000 0.980 389 Q CA 1.757 57.619 55.803 0.098 0.000 0.862 389 Q CB -1.299 27.456 28.738 0.028 0.000 0.905 389 Q HN 0.705 nan 8.270 nan 0.000 0.429 390 c N 0.277 118.945 118.600 0.113 0.000 2.422 390 c HA 0.009 4.579 4.570 0.000 0.000 0.286 390 c C 2.208 176.388 174.090 0.151 0.000 1.412 390 c CA 0.132 56.526 56.329 0.109 0.000 1.786 390 c CB -1.407 41.145 42.510 0.069 0.000 1.835 390 c HN 0.543 nan 8.230 nan 0.000 0.533 391 I N -1.569 119.115 120.570 0.191 0.000 3.749 391 I HA 0.250 4.420 4.170 0.000 0.000 0.314 391 I C 1.390 177.652 176.117 0.242 0.000 1.278 391 I CA 0.461 61.885 61.300 0.205 0.000 1.158 391 I CB -0.397 37.711 38.000 0.178 0.000 1.018 391 I HN 0.277 nan 8.210 nan 0.000 0.435 392 L N 0.659 122.029 121.223 0.245 0.000 2.556 392 L HA 0.249 4.589 4.340 0.000 0.000 0.226 392 L C 1.165 178.195 176.870 0.267 0.000 1.089 392 L CA 0.081 55.076 54.840 0.258 0.000 0.864 392 L CB 0.038 42.230 42.059 0.221 0.000 1.067 392 L HN 0.178 nan 8.230 nan 0.000 0.477 393 K N 2.656 123.169 120.400 0.187 0.000 2.310 393 K HA 0.072 4.392 4.320 0.000 0.000 0.290 393 K C 0.051 176.600 176.600 -0.086 0.000 1.077 393 K CA -0.259 56.070 56.287 0.071 0.000 0.922 393 K CB 0.537 33.076 32.500 0.065 0.000 1.057 393 K HN -0.126 nan 8.250 nan 0.000 0.479 394 K N 6.742 126.930 120.400 -0.353 0.000 2.379 394 K HA 0.160 4.480 4.320 0.000 0.000 0.284 394 K C -2.103 174.354 176.600 -0.240 0.000 1.044 394 K CA -1.441 54.368 56.287 -0.797 0.000 0.974 394 K CB 0.628 32.634 32.500 -0.824 0.000 0.962 394 K HN 0.419 nan 8.250 nan 0.000 0.474 395 P HA 0.055 nan 4.420 nan 0.000 0.275 395 P C -0.270 177.113 177.300 0.138 0.000 1.228 395 P CA -0.267 62.864 63.100 0.051 0.000 0.786 395 P CB 0.698 32.437 31.700 0.066 0.000 0.927 396 L N 2.951 124.228 121.223 0.091 0.000 2.483 396 L HA -0.005 4.335 4.340 0.000 0.000 0.276 396 L C 2.134 179.093 176.870 0.148 0.000 1.213 396 L CA -0.098 54.791 54.840 0.082 0.000 0.843 396 L CB 0.050 42.139 42.059 0.050 0.000 1.107 396 L HN 0.524 nan 8.230 nan 0.000 0.487 397 K N -0.184 120.281 120.400 0.109 0.000 2.442 397 K HA -0.116 4.204 4.320 0.000 0.000 0.198 397 K C 1.162 177.835 176.600 0.123 0.000 1.044 397 K CA 1.527 57.905 56.287 0.152 0.000 0.948 397 K CB -0.407 32.102 32.500 0.017 0.000 0.762 397 K HN 0.812 nan 8.250 nan 0.000 0.472 398 T N -2.066 112.538 114.554 0.084 0.000 3.044 398 T HA 0.069 4.419 4.350 0.000 0.000 0.250 398 T C 1.029 175.769 174.700 0.067 0.000 1.081 398 T CA 0.049 62.187 62.100 0.063 0.000 1.040 398 T CB 0.181 69.074 68.868 0.043 0.000 0.962 398 T HN 0.094 nan 8.240 nan 0.000 0.506 399 D N 1.375 121.826 120.400 0.084 0.000 2.348 399 D HA 0.126 4.766 4.640 0.000 0.000 0.211 399 D C 0.217 176.560 176.300 0.073 0.000 0.998 399 D CA 0.214 54.262 54.000 0.080 0.000 0.873 399 D CB 0.467 41.318 40.800 0.085 0.000 0.925 399 D HN 0.287 nan 8.370 nan 0.000 0.524 400 V N 2.729 122.690 119.914 0.078 0.000 2.389 400 V HA -0.001 4.119 4.120 0.000 0.000 0.264 400 V C 1.705 177.809 176.094 0.016 0.000 1.049 400 V CA -0.191 62.136 62.300 0.045 0.000 0.932 400 V CB 1.351 33.218 31.823 0.073 0.000 1.011 400 V HN 0.010 nan 8.190 nan 0.000 0.475 401 V N 2.383 122.292 119.914 -0.009 0.000 3.541 401 V HA 0.100 4.220 4.120 0.000 0.000 0.267 401 V C 1.101 177.118 176.094 -0.128 0.000 1.213 401 V CA 0.526 62.808 62.300 -0.030 0.000 1.149 401 V CB -0.243 31.581 31.823 0.002 0.000 0.822 401 V HN 0.780 nan 8.190 nan 0.000 0.462 402 S N 0.842 116.432 115.700 -0.183 0.000 2.601 402 S HA 0.559 5.029 4.470 0.000 0.000 0.271 402 S C -2.392 171.961 174.600 -0.412 0.000 1.305 402 S CA -1.144 56.774 58.200 -0.470 0.000 1.022 402 S CB 0.366 63.407 63.200 -0.265 0.000 0.940 402 S HN 0.328 nan 8.310 nan 0.000 0.525 403 P HA 0.221 nan 4.420 nan 0.000 0.266 403 P C -0.445 176.764 177.300 -0.152 0.000 1.193 403 P CA 0.016 62.932 63.100 -0.308 0.000 0.770 403 P CB 0.128 31.642 31.700 -0.311 0.000 0.836 404 A N 2.753 125.528 122.820 -0.075 0.000 2.511 404 A HA 0.260 4.580 4.320 0.000 0.000 0.242 404 A C -0.143 177.436 177.584 -0.007 0.000 1.069 404 A CA 0.152 52.182 52.037 -0.012 0.000 0.763 404 A CB -0.149 18.851 19.000 -0.000 0.000 1.001 404 A HN 0.385 nan 8.150 nan 0.000 0.498 405 V N 3.441 123.374 119.914 0.031 0.000 2.349 405 V HA 0.178 4.299 4.120 0.000 0.000 0.284 405 V C 0.085 176.201 176.094 0.037 0.000 1.014 405 V CA -0.701 61.617 62.300 0.031 0.000 0.826 405 V CB 1.074 32.927 31.823 0.050 0.000 1.009 405 V HN 1.074 nan 8.190 nan 0.000 0.431 406 c N 5.371 123.975 118.600 0.006 0.000 2.627 406 c HA 0.567 5.138 4.570 0.000 0.000 0.404 406 c C 1.513 175.580 174.090 -0.038 0.000 1.340 406 c CA 1.115 57.434 56.329 -0.017 0.000 1.758 406 c CB -1.130 41.364 42.510 -0.026 0.000 2.501 406 c HN 1.490 nan 8.230 nan 0.000 0.588 407 G N 5.495 114.245 108.800 -0.084 0.000 2.148 407 G HA2 -0.231 3.729 3.960 0.000 0.000 0.203 407 G HA3 -0.231 3.729 3.960 0.000 0.000 0.203 407 G C 0.241 175.028 174.900 -0.189 0.000 0.993 407 G CA 0.327 45.319 45.100 -0.180 0.000 0.661 407 G HN 1.078 nan 8.290 nan 0.000 0.518 408 N N -0.002 118.700 118.700 0.004 0.000 2.279 408 N HA 0.263 5.003 4.740 0.000 0.000 0.226 408 N C 0.774 176.551 175.510 0.445 0.000 1.126 408 N CA -0.348 52.885 53.050 0.304 0.000 0.846 408 N CB -0.522 38.180 38.487 0.357 0.000 1.050 408 N HN 0.719 nan 8.380 nan 0.000 0.502 409 Y N -1.636 118.734 120.300 0.116 0.000 4.324 409 Y HA -0.269 4.281 4.550 0.000 0.000 0.224 409 Y C -0.665 175.259 175.900 0.039 0.000 1.113 409 Y CA 0.757 58.858 58.100 0.001 0.000 1.887 409 Y CB -2.481 35.851 38.460 -0.213 0.000 1.602 409 Y HN 0.333 nan 8.280 nan 0.000 0.654 410 F N -0.582 119.349 119.950 -0.032 0.000 2.573 410 F HA 0.635 5.162 4.527 0.000 0.000 0.316 410 F C -0.513 175.258 175.800 -0.048 0.000 1.148 410 F CA -1.564 56.358 58.000 -0.130 0.000 0.940 410 F CB 1.048 39.805 39.000 -0.405 0.000 1.214 410 F HN -0.292 nan 8.300 nan 0.000 0.448 411 V N 5.581 125.140 119.914 -0.591 0.000 2.446 411 V HA 0.197 4.317 4.120 0.000 0.000 0.276 411 V C -0.162 175.772 176.094 -0.267 0.000 1.030 411 V CA 0.118 62.205 62.300 -0.354 0.000 1.033 411 V CB 0.501 32.125 31.823 -0.332 0.000 0.993 411 V HN 0.741 nan 8.190 nan 0.000 0.477 412 E N 2.771 122.976 120.200 0.008 0.000 2.299 412 E HA 0.523 4.873 4.350 0.000 0.000 0.260 412 E C -0.806 175.816 176.600 0.038 0.000 0.944 412 E CA -1.084 55.386 56.400 0.117 0.000 0.815 412 E CB 2.060 31.876 29.700 0.194 0.000 1.252 412 E HN 0.393 nan 8.360 nan 0.000 0.418 413 V N 1.760 121.703 119.914 0.047 0.000 2.625 413 V HA 0.111 4.231 4.120 0.000 0.000 0.305 413 V C 1.293 177.390 176.094 0.006 0.000 1.055 413 V CA 2.264 64.576 62.300 0.019 0.000 1.209 413 V CB 0.114 31.949 31.823 0.021 0.000 0.877 413 V HN 1.025 nan 8.190 nan 0.000 0.489 414 G N 3.944 112.742 108.800 -0.003 0.000 2.176 414 G HA2 -0.166 3.794 3.960 0.000 0.000 0.232 414 G HA3 -0.166 3.794 3.960 0.000 0.000 0.232 414 G C -0.078 174.813 174.900 -0.014 0.000 0.986 414 G CA 0.143 45.238 45.100 -0.008 0.000 0.643 414 G HN 0.679 nan 8.290 nan 0.000 0.522 415 E N -0.542 119.646 120.200 -0.019 0.000 2.288 415 E HA 0.541 4.891 4.350 0.000 0.000 0.268 415 E C 0.296 176.870 176.600 -0.043 0.000 0.885 415 E CA -0.713 55.669 56.400 -0.030 0.000 0.767 415 E CB 1.801 31.483 29.700 -0.031 0.000 1.220 415 E HN 0.276 nan 8.360 nan 0.000 0.427 416 E N 0.178 120.350 120.200 -0.046 0.000 2.307 416 E HA 0.078 4.428 4.350 0.000 0.000 0.195 416 E C 0.289 176.850 176.600 -0.066 0.000 0.975 416 E CA 0.421 56.791 56.400 -0.051 0.000 0.878 416 E CB 0.475 30.149 29.700 -0.044 0.000 0.845 416 E HN 0.568 nan 8.360 nan 0.000 0.488 417 c N -1.073 117.485 118.600 -0.070 0.000 3.307 417 c HA 0.620 5.190 4.570 0.000 0.000 0.333 417 c C -1.776 172.264 174.090 -0.083 0.000 1.291 417 c CA -1.255 55.026 56.329 -0.080 0.000 1.273 417 c CB 2.013 44.483 42.510 -0.068 0.000 1.580 417 c HN 0.012 nan 8.230 nan 0.000 0.481 418 D N 0.742 121.087 120.400 -0.093 0.000 2.478 418 D HA 0.415 5.055 4.640 0.000 0.000 0.240 418 D C 0.101 176.325 176.300 -0.127 0.000 1.364 418 D CA -0.105 53.829 54.000 -0.111 0.000 0.987 418 D CB 1.584 42.330 40.800 -0.090 0.000 1.328 418 D HN 1.065 nan 8.370 nan 0.000 0.584 419 c N 2.424 120.930 118.600 -0.156 0.000 2.742 419 c HA 0.837 5.407 4.570 0.000 0.000 0.283 419 c C 1.131 175.049 174.090 -0.287 0.000 1.451 419 c CA 0.193 56.448 56.329 -0.124 0.000 1.785 419 c CB -0.880 41.599 42.510 -0.052 0.000 2.664 419 c HN 0.771 nan 8.230 nan 0.000 0.544 420 G N 2.064 110.463 108.800 -0.670 0.000 2.568 420 G HA2 0.064 4.025 3.960 0.000 0.000 0.222 420 G HA3 0.064 4.025 3.960 0.000 0.000 0.222 420 G C -0.087 174.608 174.900 -0.342 0.000 1.321 420 G CA 0.001 44.547 45.100 -0.924 0.000 0.893 420 G HN 1.656 nan 8.290 nan 0.000 0.569 421 S N 0.134 115.725 115.700 -0.182 0.000 2.624 421 S HA 0.580 5.050 4.470 0.000 0.000 0.263 421 S C -1.072 173.497 174.600 -0.051 0.000 1.287 421 S CA -0.034 58.119 58.200 -0.078 0.000 0.990 421 S CB 1.715 64.904 63.200 -0.018 0.000 0.950 421 S HN 0.484 nan 8.310 nan 0.000 0.561 422 P HA -0.002 nan 4.420 nan 0.000 0.220 422 P C 1.550 178.845 177.300 -0.008 0.000 1.148 422 P CA 0.816 63.902 63.100 -0.023 0.000 0.803 422 P CB 0.028 31.717 31.700 -0.019 0.000 0.782 423 R N -0.021 120.481 120.500 0.003 0.000 2.090 423 R HA -0.069 4.271 4.340 0.000 0.000 0.228 423 R C 1.730 178.045 176.300 0.025 0.000 1.110 423 R CA 2.021 58.129 56.100 0.014 0.000 0.973 423 R CB -0.568 29.744 30.300 0.020 0.000 0.869 423 R HN 0.214 nan 8.270 nan 0.000 0.440 424 T N -2.672 111.905 114.554 0.038 0.000 3.044 424 T HA 0.057 4.407 4.350 0.000 0.000 0.250 424 T C 0.916 175.652 174.700 0.061 0.000 1.081 424 T CA -0.148 61.992 62.100 0.067 0.000 1.040 424 T CB -0.506 68.442 68.868 0.133 0.000 0.962 424 T HN 0.245 nan 8.240 nan 0.000 0.506 425 c N 3.384 121.997 118.600 0.021 0.000 2.648 425 c HA 0.346 4.916 4.570 0.000 0.000 0.406 425 c C 1.686 175.784 174.090 0.014 0.000 1.406 425 c CA -0.474 55.859 56.329 0.006 0.000 1.610 425 c CB -1.012 41.481 42.510 -0.029 0.000 2.451 425 c HN 0.569 nan 8.230 nan 0.000 0.608 426 R N 2.303 122.817 120.500 0.024 0.000 2.397 426 R HA 0.117 4.458 4.340 0.000 0.000 0.241 426 R C -0.052 176.252 176.300 0.006 0.000 0.914 426 R CA -0.241 55.869 56.100 0.017 0.000 1.071 426 R CB 0.059 30.373 30.300 0.024 0.000 1.116 426 R HN 0.703 nan 8.270 nan 0.000 0.524 427 D N 2.517 122.918 120.400 0.000 0.000 2.352 427 D HA 0.060 4.700 4.640 0.000 0.000 0.245 427 D C -1.390 174.899 176.300 -0.018 0.000 1.224 427 D CA -2.209 51.785 54.000 -0.010 0.000 0.879 427 D CB 1.533 42.324 40.800 -0.015 0.000 1.057 427 D HN -0.008 nan 8.370 nan 0.000 0.491 428 P HA -0.039 nan 4.420 nan 0.000 0.230 428 P C 0.901 178.182 177.300 -0.031 0.000 1.158 428 P CA 0.273 63.360 63.100 -0.022 0.000 0.769 428 P CB 0.208 31.897 31.700 -0.018 0.000 0.807 429 c N -1.353 117.226 118.600 -0.036 0.000 2.673 429 c HA 0.225 4.795 4.570 0.000 0.000 0.264 429 c C 1.540 175.601 174.090 -0.049 0.000 1.304 429 c CA -0.307 55.993 56.329 -0.048 0.000 1.727 429 c CB -1.369 41.107 42.510 -0.057 0.000 1.932 429 c HN 0.280 nan 8.230 nan 0.000 0.563 430 c N 2.292 120.866 118.600 -0.043 0.000 2.351 430 c HA 0.478 5.049 4.570 0.000 0.000 0.326 430 c C -0.491 173.574 174.090 -0.042 0.000 1.272 430 c CA -0.454 55.848 56.329 -0.046 0.000 1.650 430 c CB 0.034 42.514 42.510 -0.050 0.000 2.257 430 c HN 0.515 nan 8.230 nan 0.000 0.505 431 D N 3.638 124.012 120.400 -0.043 0.000 2.441 431 D HA 0.336 4.976 4.640 0.000 0.000 0.221 431 D C 0.952 177.226 176.300 -0.043 0.000 1.156 431 D CA 0.183 54.160 54.000 -0.038 0.000 0.896 431 D CB 1.334 42.113 40.800 -0.034 0.000 1.028 431 D HN 0.718 nan 8.370 nan 0.000 0.509 432 A N 3.178 125.970 122.820 -0.046 0.000 1.986 432 A HA -0.199 4.122 4.320 0.000 0.000 0.220 432 A C 2.097 179.650 177.584 -0.053 0.000 1.171 432 A CA 1.775 53.777 52.037 -0.059 0.000 0.640 432 A CB -0.506 18.459 19.000 -0.059 0.000 0.811 432 A HN 0.584 nan 8.150 nan 0.000 0.451 433 T N -0.470 114.061 114.554 -0.039 0.000 2.788 433 T HA -0.092 4.258 4.350 0.000 0.000 0.268 433 T C 1.898 176.580 174.700 -0.031 0.000 1.044 433 T CA 2.075 64.156 62.100 -0.032 0.000 1.139 433 T CB -0.299 68.554 68.868 -0.024 0.000 0.867 433 T HN 0.836 nan 8.240 nan 0.000 0.454 434 T N -2.537 111.997 114.554 -0.033 0.000 3.010 434 T HA 0.164 4.514 4.350 0.000 0.000 0.257 434 T C 1.132 175.812 174.700 -0.034 0.000 1.020 434 T CA 0.150 62.233 62.100 -0.030 0.000 0.938 434 T CB -0.696 68.157 68.868 -0.026 0.000 1.049 434 T HN 0.307 nan 8.240 nan 0.000 0.522 435 c N 2.234 120.808 118.600 -0.043 0.000 4.356 435 c HA -0.088 4.482 4.570 0.000 0.000 0.296 435 c C 0.107 174.170 174.090 -0.044 0.000 1.424 435 c CA 0.413 56.713 56.329 -0.049 0.000 2.000 435 c CB -2.203 40.280 42.510 -0.045 0.000 1.262 435 c HN 0.562 nan 8.230 nan 0.000 0.789 436 K N -0.236 120.139 120.400 -0.042 0.000 2.328 436 K HA 0.699 5.019 4.320 0.000 0.000 0.246 436 K C 0.012 176.585 176.600 -0.045 0.000 0.955 436 K CA -0.644 55.619 56.287 -0.040 0.000 0.817 436 K CB 1.130 33.610 32.500 -0.033 0.000 1.208 436 K HN 0.293 nan 8.250 nan 0.000 0.432 437 L N 2.867 124.061 121.223 -0.048 0.000 2.456 437 L HA 0.143 4.483 4.340 0.000 0.000 0.272 437 L C 1.113 177.953 176.870 -0.050 0.000 1.189 437 L CA -0.007 54.799 54.840 -0.056 0.000 0.846 437 L CB 0.166 42.185 42.059 -0.068 0.000 1.111 437 L HN 0.298 nan 8.230 nan 0.000 0.475 438 R N 1.981 122.452 120.500 -0.050 0.000 2.774 438 R HA 0.081 4.421 4.340 0.000 0.000 0.269 438 R C 0.009 176.282 176.300 -0.045 0.000 1.068 438 R CA -0.669 55.406 56.100 -0.043 0.000 1.180 438 R CB 0.259 30.536 30.300 -0.039 0.000 1.077 438 R HN 0.558 nan 8.270 nan 0.000 0.513 439 Q N 0.253 120.031 119.800 -0.038 0.000 2.283 439 Q HA -0.026 4.314 4.340 0.000 0.000 0.301 439 Q C 0.665 176.638 176.000 -0.044 0.000 1.063 439 Q CA 1.397 57.177 55.803 -0.037 0.000 0.952 439 Q CB 0.327 29.047 28.738 -0.029 0.000 1.166 439 Q HN 0.859 nan 8.270 nan 0.000 0.381 440 G N 1.991 110.761 108.800 -0.049 0.000 2.199 440 G HA2 -0.301 3.660 3.960 0.000 0.000 0.254 440 G HA3 -0.301 3.660 3.960 0.000 0.000 0.254 440 G C 0.013 174.863 174.900 -0.083 0.000 0.982 440 G CA 0.046 45.112 45.100 -0.058 0.000 0.632 440 G HN 0.973 nan 8.290 nan 0.000 0.529 441 A N -0.231 122.534 122.820 -0.092 0.000 2.309 441 A HA 0.755 5.075 4.320 0.000 0.000 0.298 441 A C 0.964 178.442 177.584 -0.177 0.000 1.165 441 A CA 0.574 52.535 52.037 -0.127 0.000 0.821 441 A CB 0.642 19.581 19.000 -0.103 0.000 1.102 441 A HN 0.413 nan 8.150 nan 0.000 0.500 442 Q N 0.272 119.896 119.800 -0.293 0.000 2.373 442 Q HA 0.148 4.488 4.340 0.000 0.000 0.210 442 Q C 0.276 175.999 176.000 -0.461 0.000 0.913 442 Q CA 0.890 56.413 55.803 -0.467 0.000 0.911 442 Q CB 0.345 28.532 28.738 -0.919 0.000 1.040 442 Q HN 0.965 nan 8.270 nan 0.000 0.521 443 c N -4.348 114.042 118.600 -0.350 0.000 3.332 443 c HA 0.900 5.470 4.570 0.000 0.000 0.329 443 c C 0.434 174.454 174.090 -0.117 0.000 1.434 443 c CA -0.408 55.810 56.329 -0.186 0.000 1.314 443 c CB 1.180 43.608 42.510 -0.136 0.000 1.664 443 c HN 0.156 nan 8.230 nan 0.000 0.457 444 A N -0.324 122.457 122.820 -0.065 0.000 1.977 444 A HA 0.579 4.899 4.320 0.000 0.000 0.197 444 A C 0.358 177.924 177.584 -0.030 0.000 1.554 444 A CA 0.340 52.346 52.037 -0.052 0.000 1.037 444 A CB 0.158 19.127 19.000 -0.052 0.000 1.083 444 A HN 0.894 nan 8.150 nan 0.000 0.471 445 E N -1.618 118.571 120.200 -0.019 0.000 2.416 445 E HA 0.547 4.897 4.350 0.000 0.000 0.273 445 E C -0.534 176.073 176.600 0.012 0.000 0.935 445 E CA -0.468 55.929 56.400 -0.005 0.000 0.784 445 E CB 2.392 32.085 29.700 -0.012 0.000 1.301 445 E HN 0.849 nan 8.360 nan 0.000 0.454 446 G N 0.085 108.895 108.800 0.017 0.000 2.402 446 G HA2 -0.057 3.903 3.960 0.000 0.000 0.666 446 G HA3 -0.057 3.903 3.960 0.000 0.000 0.666 446 G C -0.477 174.439 174.900 0.028 0.000 1.402 446 G CA -0.958 44.157 45.100 0.025 0.000 0.920 446 G HN 0.303 nan 8.290 nan 0.000 0.651 447 L N -0.053 121.184 121.223 0.023 0.000 2.610 447 L HA 0.198 4.538 4.340 0.000 0.000 0.232 447 L C 2.205 179.092 176.870 0.027 0.000 1.149 447 L CA 1.052 55.904 54.840 0.020 0.000 0.872 447 L CB 0.047 42.113 42.059 0.012 0.000 0.992 447 L HN 0.610 nan 8.230 nan 0.000 0.447 448 c N -1.861 116.765 118.600 0.042 0.000 3.000 448 c HA 0.342 4.912 4.570 0.000 0.000 0.286 448 c C 0.918 175.084 174.090 0.125 0.000 1.343 448 c CA -1.045 55.323 56.329 0.065 0.000 1.742 448 c CB -0.796 41.740 42.510 0.043 0.000 2.200 448 c HN 0.557 nan 8.230 nan 0.000 0.621 449 c N 1.409 120.063 118.600 0.091 0.000 2.435 449 c HA 0.718 5.288 4.570 0.000 0.000 0.333 449 c C -1.189 172.921 174.090 0.033 0.000 1.202 449 c CA -0.098 56.276 56.329 0.075 0.000 1.830 449 c CB 0.912 43.446 42.510 0.039 0.000 2.326 449 c HN 0.643 nan 8.230 nan 0.000 0.507 450 D N 2.383 122.790 120.400 0.011 0.000 2.738 450 D HA 0.279 4.919 4.640 0.000 0.000 0.218 450 D C -0.589 175.700 176.300 -0.018 0.000 1.345 450 D CA 0.033 54.034 54.000 0.002 0.000 0.943 450 D CB 0.824 41.633 40.800 0.015 0.000 1.514 450 D HN 0.694 nan 8.370 nan 0.000 0.585 451 Q N 2.925 122.712 119.800 -0.022 0.000 2.453 451 Q HA -0.252 4.088 4.340 0.000 0.000 0.294 451 Q C 0.151 176.120 176.000 -0.051 0.000 1.295 451 Q CA 0.982 56.767 55.803 -0.030 0.000 0.853 451 Q CB -2.247 26.477 28.738 -0.023 0.000 1.193 451 Q HN 0.936 nan 8.270 nan 0.000 0.461 452 c N -2.350 116.210 118.600 -0.067 0.000 4.593 452 c HA -0.194 4.376 4.570 0.000 0.000 0.263 452 c C 0.533 174.521 174.090 -0.169 0.000 1.378 452 c CA 0.868 57.133 56.329 -0.106 0.000 1.666 452 c CB -1.518 40.938 42.510 -0.090 0.000 1.603 452 c HN 0.477 nan 8.230 nan 0.000 0.704 453 R N -0.481 119.932 120.500 -0.145 0.000 2.750 453 R HA 0.669 5.009 4.340 0.000 0.000 0.281 453 R C -0.316 175.917 176.300 -0.113 0.000 0.972 453 R CA -0.789 55.196 56.100 -0.191 0.000 0.912 453 R CB 0.541 30.786 30.300 -0.091 0.000 1.187 453 R HN 0.151 nan 8.270 nan 0.000 0.464 454 F N 1.525 121.467 119.950 -0.015 0.000 2.553 454 F HA 0.109 4.636 4.527 0.000 0.000 0.356 454 F C 1.493 177.285 175.800 -0.014 0.000 1.142 454 F CA 0.405 58.396 58.000 -0.016 0.000 1.322 454 F CB 0.221 39.211 39.000 -0.016 0.000 1.126 454 F HN 0.048 nan 8.300 nan 0.000 0.599 455 K N 1.184 121.704 120.400 0.200 0.000 2.237 455 K HA 0.361 4.681 4.320 0.000 0.000 0.270 455 K C 0.465 177.113 176.600 0.079 0.000 1.015 455 K CA -0.391 55.954 56.287 0.098 0.000 0.949 455 K CB 0.630 33.167 32.500 0.062 0.000 0.976 455 K HN 0.843 nan 8.250 nan 0.000 0.472 456 G N 0.910 109.740 108.800 0.051 0.000 2.305 456 G HA2 0.168 4.129 3.960 0.000 0.000 0.243 456 G HA3 0.168 4.129 3.960 0.000 0.000 0.243 456 G C -0.035 174.872 174.900 0.010 0.000 1.288 456 G CA -0.367 44.752 45.100 0.032 0.000 0.901 456 G HN 0.700 nan 8.290 nan 0.000 0.516 457 A N 1.956 124.774 122.820 -0.002 0.000 2.524 457 A HA 0.502 4.822 4.320 0.000 0.000 0.271 457 A C 1.612 179.187 177.584 -0.014 0.000 1.097 457 A CA 1.170 53.194 52.037 -0.021 0.000 0.791 457 A CB -0.541 18.442 19.000 -0.029 0.000 1.028 457 A HN 2.370 nan 8.150 nan 0.000 0.518 458 G N 1.933 110.723 108.800 -0.016 0.000 3.006 458 G HA2 -0.132 3.829 3.960 0.000 0.000 0.195 458 G HA3 -0.132 3.829 3.960 0.000 0.000 0.195 458 G C 0.490 175.385 174.900 -0.008 0.000 1.034 458 G CA 0.079 45.172 45.100 -0.012 0.000 0.807 458 G HN 1.015 nan 8.290 nan 0.000 0.469 459 T N 1.614 116.166 114.554 -0.003 0.000 2.908 459 T HA 0.369 4.719 4.350 0.000 0.000 0.325 459 T C 0.162 174.860 174.700 -0.003 0.000 1.092 459 T CA 0.754 62.854 62.100 0.001 0.000 1.125 459 T CB 1.583 70.456 68.868 0.008 0.000 1.016 459 T HN 0.471 nan 8.240 nan 0.000 0.550 460 E N 0.240 120.440 120.200 -0.000 0.000 2.197 460 E HA 0.263 4.613 4.350 0.000 0.000 0.281 460 E C 0.435 177.035 176.600 0.001 0.000 0.995 460 E CA -0.911 55.488 56.400 -0.002 0.000 0.808 460 E CB 0.494 30.195 29.700 0.001 0.000 1.093 460 E HN 0.865 nan 8.360 nan 0.000 0.394 461 c N 4.023 122.621 118.600 -0.003 0.000 2.519 461 c HA 0.397 4.967 4.570 0.000 0.000 0.297 461 c C 1.100 175.193 174.090 0.004 0.000 1.414 461 c CA -0.481 55.849 56.329 0.002 0.000 1.893 461 c CB -0.536 41.972 42.510 -0.002 0.000 2.134 461 c HN 0.640 nan 8.230 nan 0.000 0.580 462 R N 1.533 122.034 120.500 0.001 0.000 2.445 462 R HA 0.641 4.981 4.340 0.000 0.000 0.308 462 R C -0.613 175.695 176.300 0.013 0.000 0.961 462 R CA -0.021 56.084 56.100 0.009 0.000 0.862 462 R CB 1.291 31.595 30.300 0.007 0.000 1.144 462 R HN 0.576 nan 8.270 nan 0.000 0.447 463 A N 2.996 125.828 122.820 0.020 0.000 2.302 463 A HA 0.604 4.924 4.320 0.000 0.000 0.285 463 A C -0.155 177.450 177.584 0.036 0.000 1.105 463 A CA -0.363 51.689 52.037 0.024 0.000 0.816 463 A CB 0.927 19.940 19.000 0.022 0.000 1.067 463 A HN 0.921 nan 8.150 nan 0.000 0.489 464 A N 0.899 123.744 122.820 0.041 0.000 2.565 464 A HA 0.279 4.599 4.320 0.000 0.000 0.237 464 A C 1.178 178.794 177.584 0.053 0.000 1.053 464 A CA 0.775 52.846 52.037 0.057 0.000 0.755 464 A CB -0.055 18.977 19.000 0.054 0.000 0.980 464 A HN 0.948 nan 8.150 nan 0.000 0.506 465 K N 1.168 121.607 120.400 0.065 0.000 2.242 465 K HA 0.114 4.435 4.320 0.000 0.000 0.200 465 K C -0.065 176.559 176.600 0.039 0.000 1.050 465 K CA 1.063 57.382 56.287 0.053 0.000 0.981 465 K CB 0.022 32.560 32.500 0.063 0.000 0.795 465 K HN 0.808 nan 8.250 nan 0.000 0.477 466 D N -0.263 120.161 120.400 0.040 0.000 2.781 466 D HA -0.032 4.608 4.640 0.000 0.000 0.295 466 D C 0.574 176.890 176.300 0.026 0.000 1.143 466 D CA -0.787 53.227 54.000 0.023 0.000 1.076 466 D CB 0.567 41.372 40.800 0.008 0.000 1.444 466 D HN 0.111 nan 8.370 nan 0.000 0.567 467 E N -0.845 119.364 120.200 0.015 0.000 2.204 467 E HA -0.141 4.209 4.350 0.000 0.000 0.194 467 E C 0.906 177.522 176.600 0.026 0.000 0.989 467 E CA 0.966 57.377 56.400 0.018 0.000 0.824 467 E CB -0.400 29.305 29.700 0.008 0.000 0.756 467 E HN 0.367 nan 8.360 nan 0.000 0.477 468 c N 1.079 119.688 118.600 0.015 0.000 2.673 468 c HA 0.150 4.720 4.570 0.000 0.000 0.264 468 c C 0.837 174.956 174.090 0.048 0.000 1.304 468 c CA -0.511 55.825 56.329 0.012 0.000 1.727 468 c CB -0.734 41.752 42.510 -0.040 0.000 1.932 468 c HN 0.405 nan 8.230 nan 0.000 0.563 469 D N 0.276 120.724 120.400 0.080 0.000 2.312 469 D HA 0.377 5.017 4.640 0.000 0.000 0.248 469 D C -0.484 175.910 176.300 0.155 0.000 1.086 469 D CA 0.057 54.175 54.000 0.198 0.000 0.948 469 D CB 0.695 41.604 40.800 0.183 0.000 1.162 469 D HN 0.162 nan 8.370 nan 0.000 0.446 470 M N 1.894 121.594 119.600 0.167 0.000 2.395 470 M HA 0.536 5.016 4.480 0.000 0.000 0.307 470 M C -1.093 175.235 176.300 0.046 0.000 1.091 470 M CA -0.802 54.549 55.300 0.085 0.000 0.919 470 M CB 1.837 34.479 32.600 0.071 0.000 1.662 470 M HN 0.454 nan 8.290 nan 0.000 0.440 471 A N 3.710 126.548 122.820 0.030 0.000 2.520 471 A HA 0.247 4.567 4.320 0.000 0.000 0.245 471 A C -0.583 176.997 177.584 -0.007 0.000 1.072 471 A CA 0.113 52.159 52.037 0.014 0.000 0.761 471 A CB -0.108 18.901 19.000 0.014 0.000 1.004 471 A HN 0.842 nan 8.150 nan 0.000 0.499 472 D N 0.686 121.074 120.400 -0.020 0.000 2.387 472 D HA 0.582 5.222 4.640 0.000 0.000 0.255 472 D C -0.127 176.155 176.300 -0.030 0.000 1.081 472 D CA -0.136 53.840 54.000 -0.039 0.000 0.994 472 D CB 1.524 42.288 40.800 -0.060 0.000 1.127 472 D HN 0.228 nan 8.370 nan 0.000 0.513 473 V N -0.164 119.727 119.914 -0.038 0.000 3.102 473 V HA 0.330 4.450 4.120 0.000 0.000 0.312 473 V C -0.228 175.842 176.094 -0.041 0.000 1.135 473 V CA -0.788 61.493 62.300 -0.032 0.000 1.022 473 V CB 2.355 34.161 31.823 -0.029 0.000 1.056 473 V HN 0.735 nan 8.190 nan 0.000 0.436 474 c N 1.211 119.790 118.600 -0.035 0.000 2.365 474 c HA 0.449 5.019 4.570 0.000 0.000 0.351 474 c C 1.764 175.815 174.090 -0.065 0.000 1.240 474 c CA 0.085 56.385 56.329 -0.049 0.000 2.062 474 c CB 0.994 43.488 42.510 -0.026 0.000 2.387 474 c HN 1.046 nan 8.230 nan 0.000 0.537 475 T N -1.246 113.248 114.554 -0.101 0.000 3.148 475 T HA 0.258 4.608 4.350 0.000 0.000 0.253 475 T C 1.547 176.171 174.700 -0.127 0.000 1.134 475 T CA 0.818 62.852 62.100 -0.110 0.000 1.051 475 T CB -0.202 68.588 68.868 -0.130 0.000 0.959 475 T HN 1.542 nan 8.240 nan 0.000 0.525 476 G N 1.981 110.703 108.800 -0.130 0.000 2.302 476 G HA2 -0.382 3.578 3.960 0.000 0.000 0.263 476 G HA3 -0.382 3.578 3.960 0.000 0.000 0.263 476 G C 1.242 175.995 174.900 -0.244 0.000 0.995 476 G CA 0.669 45.708 45.100 -0.102 0.000 0.622 476 G HN 0.566 nan 8.290 nan 0.000 0.538 477 R N -0.047 120.224 120.500 -0.381 0.000 2.142 477 R HA 0.352 4.693 4.340 0.000 0.000 0.204 477 R C 1.654 177.312 176.300 -1.070 0.000 1.059 477 R CA 0.754 56.532 56.100 -0.536 0.000 1.055 477 R CB 0.022 30.160 30.300 -0.270 0.000 0.976 477 R HN 0.336 nan 8.270 nan 0.000 0.483 478 S N -0.693 114.553 115.700 -0.756 0.000 2.693 478 S HA 0.447 4.917 4.470 0.000 0.000 0.276 478 S C 0.536 174.788 174.600 -0.579 0.000 1.192 478 S CA -0.301 57.527 58.200 -0.621 0.000 0.994 478 S CB 1.745 64.784 63.200 -0.270 0.000 1.012 478 S HN 0.299 nan 8.310 nan 0.000 0.550 479 A N 1.133 123.902 122.820 -0.086 0.000 2.303 479 A HA 0.294 4.614 4.320 0.000 0.000 0.217 479 A C 0.536 178.164 177.584 0.074 0.000 1.205 479 A CA -0.159 52.014 52.037 0.227 0.000 0.875 479 A CB -0.295 18.938 19.000 0.389 0.000 0.910 479 A HN 0.855 nan 8.150 nan 0.000 0.501 480 E N -1.535 118.660 120.200 -0.008 0.000 2.232 480 E HA 0.483 4.833 4.350 0.000 0.000 0.265 480 E C -1.000 175.576 176.600 -0.039 0.000 1.001 480 E CA -0.969 55.419 56.400 -0.020 0.000 0.870 480 E CB 1.364 31.045 29.700 -0.033 0.000 1.175 480 E HN 0.070 nan 8.360 nan 0.000 0.407 481 c N 2.405 120.983 118.600 -0.035 0.000 2.335 481 c HA 0.352 4.922 4.570 0.000 0.000 0.318 481 c C -0.196 173.855 174.090 -0.065 0.000 1.150 481 c CA -0.250 56.052 56.329 -0.045 0.000 1.466 481 c CB -0.674 41.819 42.510 -0.027 0.000 2.024 481 c HN 0.708 nan 8.230 nan 0.000 0.429 482 T N 4.147 118.650 114.554 -0.085 0.000 2.853 482 T HA 0.041 4.391 4.350 0.000 0.000 0.298 482 T C 0.088 174.689 174.700 -0.165 0.000 0.978 482 T CA 0.510 62.540 62.100 -0.116 0.000 1.152 482 T CB 0.281 69.078 68.868 -0.118 0.000 0.914 482 T HN 0.715 nan 8.240 nan 0.000 0.539 483 D N 3.746 124.016 120.400 -0.218 0.000 2.416 483 D HA 0.029 4.670 4.640 0.000 0.000 0.240 483 D C 0.693 176.595 176.300 -0.663 0.000 1.250 483 D CA -0.478 53.318 54.000 -0.341 0.000 0.967 483 D CB 0.188 40.816 40.800 -0.288 0.000 1.059 483 D HN 0.501 nan 8.370 nan 0.000 0.512 484 R N 2.011 122.242 120.500 -0.449 0.000 2.490 484 R HA 0.456 4.796 4.340 0.000 0.000 0.278 484 R C -0.516 175.550 176.300 -0.391 0.000 1.069 484 R CA -0.382 55.465 56.100 -0.422 0.000 1.080 484 R CB 0.655 30.846 30.300 -0.182 0.000 1.030 484 R HN 0.081 nan 8.270 nan 0.000 0.491 485 F N 0.101 120.038 119.950 -0.021 0.000 2.541 485 F HA 0.292 4.819 4.527 0.000 0.000 0.331 485 F C 0.754 176.548 175.800 -0.011 0.000 1.057 485 F CA -1.508 56.481 58.000 -0.018 0.000 0.975 485 F CB 1.804 40.785 39.000 -0.032 0.000 1.246 485 F HN 0.346 nan 8.300 nan 0.000 0.484 486 Q N 1.478 121.412 119.800 0.223 0.000 2.311 486 Q HA 0.090 4.430 4.340 0.000 0.000 0.272 486 Q C 0.072 176.137 176.000 0.107 0.000 1.012 486 Q CA -0.190 55.685 55.803 0.121 0.000 0.891 486 Q CB 0.846 29.639 28.738 0.092 0.000 1.201 486 Q HN 0.435 nan 8.270 nan 0.000 0.391 487 R N 3.111 123.658 120.500 0.078 0.000 2.500 487 R HA -0.156 4.184 4.340 0.000 0.000 0.281 487 R C -0.529 175.814 176.300 0.071 0.000 0.953 487 R CA 0.377 56.516 56.100 0.064 0.000 1.108 487 R CB 0.150 30.477 30.300 0.045 0.000 0.901 487 R HN 0.630 nan 8.270 nan 0.000 0.410 488 N N 2.149 120.891 118.700 0.070 0.000 2.412 488 N HA 0.027 4.767 4.740 0.000 0.000 0.254 488 N C 0.696 176.265 175.510 0.098 0.000 1.232 488 N CA 0.820 53.932 53.050 0.103 0.000 0.880 488 N CB 0.575 39.140 38.487 0.129 0.000 1.076 488 N HN 0.853 nan 8.380 nan 0.000 0.458 489 G N 0.880 109.760 108.800 0.132 0.000 2.184 489 G HA2 -0.260 3.700 3.960 0.000 0.000 0.206 489 G HA3 -0.260 3.700 3.960 0.000 0.000 0.206 489 G C 0.026 175.003 174.900 0.130 0.000 0.995 489 G CA -0.485 44.648 45.100 0.054 0.000 0.651 489 G HN 0.578 nan 8.290 nan 0.000 0.511 490 Q N 2.155 122.063 119.800 0.179 0.000 2.286 490 Q HA 0.458 4.798 4.340 0.000 0.000 0.267 490 Q C -1.869 174.303 176.000 0.287 0.000 1.028 490 Q CA -1.726 54.186 55.803 0.181 0.000 0.901 490 Q CB 0.744 29.550 28.738 0.113 0.000 1.183 490 Q HN 0.315 nan 8.270 nan 0.000 0.392 491 P HA -0.061 nan 4.420 nan 0.000 0.262 491 P C -0.720 176.589 177.300 0.015 0.000 1.182 491 P CA 0.053 63.261 63.100 0.181 0.000 0.761 491 P CB 0.218 32.022 31.700 0.174 0.000 0.795 492 c N 0.303 118.837 118.600 -0.110 0.000 3.285 492 c HA 0.526 5.096 4.570 0.000 0.000 0.320 492 c C 0.093 174.120 174.090 -0.106 0.000 1.411 492 c CA -1.160 55.125 56.329 -0.074 0.000 1.429 492 c CB 0.750 43.236 42.510 -0.040 0.000 1.812 492 c HN 0.607 nan 8.230 nan 0.000 0.454 493 K N 1.479 121.838 120.400 -0.067 0.000 3.490 493 K HA -0.275 4.045 4.320 0.000 0.000 0.273 493 K C 0.285 176.843 176.600 -0.070 0.000 0.916 493 K CA 1.320 57.569 56.287 -0.063 0.000 0.718 493 K CB -1.609 30.850 32.500 -0.067 0.000 1.477 493 K HN 1.014 nan 8.250 nan 0.000 0.452 494 N N 1.075 119.740 118.700 -0.057 0.000 2.738 494 N HA -0.239 4.502 4.740 0.000 0.000 0.249 494 N C -0.816 174.650 175.510 -0.074 0.000 1.047 494 N CA 0.510 53.529 53.050 -0.051 0.000 0.707 494 N CB -0.490 37.974 38.487 -0.038 0.000 0.937 494 N HN 0.600 nan 8.380 nan 0.000 0.545 495 N N -0.569 118.067 118.700 -0.106 0.000 2.727 495 N HA -0.199 4.541 4.740 0.000 0.000 0.249 495 N C -0.501 174.891 175.510 -0.197 0.000 1.048 495 N CA 0.899 53.854 53.050 -0.159 0.000 0.714 495 N CB -1.008 37.432 38.487 -0.077 0.000 0.959 495 N HN 0.593 nan 8.380 nan 0.000 0.544 496 N N -0.469 118.104 118.700 -0.212 0.000 2.184 496 N HA 0.205 4.946 4.740 0.000 0.000 0.206 496 N C 0.955 176.318 175.510 -0.244 0.000 1.151 496 N CA 0.876 53.819 53.050 -0.179 0.000 0.878 496 N CB 1.260 39.683 38.487 -0.106 0.000 1.014 496 N HN 0.507 nan 8.380 nan 0.000 0.512 497 G N -0.649 107.900 108.800 -0.419 0.000 2.490 497 G HA2 0.507 4.467 3.960 0.000 0.000 0.308 497 G HA3 0.507 4.467 3.960 0.000 0.000 0.308 497 G C -2.221 172.212 174.900 -0.778 0.000 1.286 497 G CA -0.512 44.314 45.100 -0.457 0.000 0.825 497 G HN 0.043 nan 8.290 nan 0.000 0.479 498 Y N -1.172 119.132 120.300 0.006 0.000 2.504 498 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 498 Y C 0.445 176.373 175.900 0.045 0.000 1.023 498 Y CA -0.928 57.185 58.100 0.022 0.000 1.020 498 Y CB 1.926 40.399 38.460 0.022 0.000 1.282 498 Y HN 0.652 nan 8.280 nan 0.000 0.454 499 c N 2.506 121.226 118.600 0.199 0.000 2.596 499 c HA -0.008 4.562 4.570 0.000 0.000 0.414 499 c C -0.187 174.019 174.090 0.194 0.000 1.396 499 c CA 0.242 56.648 56.329 0.129 0.000 1.698 499 c CB -1.672 40.888 42.510 0.084 0.000 2.572 499 c HN 0.667 nan 8.230 nan 0.000 0.604 500 Y N 3.572 123.864 120.300 -0.014 0.000 2.535 500 Y HA 0.292 4.842 4.550 0.000 0.000 0.341 500 Y C 0.358 176.216 175.900 -0.071 0.000 1.041 500 Y CA -0.922 57.170 58.100 -0.014 0.000 1.307 500 Y CB -0.314 38.145 38.460 -0.002 0.000 1.095 500 Y HN 0.966 nan 8.280 nan 0.000 0.534 501 N N 3.961 122.434 118.700 -0.378 0.000 2.756 501 N HA -0.218 4.522 4.740 0.000 0.000 0.248 501 N C 0.918 175.990 175.510 -0.731 0.000 1.062 501 N CA 0.728 53.551 53.050 -0.378 0.000 0.696 501 N CB -1.002 37.193 38.487 -0.486 0.000 0.946 501 N HN 1.183 nan 8.380 nan 0.000 0.548 502 G N -1.159 107.197 108.800 -0.741 0.000 2.253 502 G HA2 -0.351 3.609 3.960 0.000 0.000 0.251 502 G HA3 -0.351 3.609 3.960 0.000 0.000 0.251 502 G C 0.111 174.716 174.900 -0.492 0.000 0.998 502 G CA 0.966 45.425 45.100 -1.070 0.000 0.621 502 G HN 0.461 nan 8.290 nan 0.000 0.524 503 K N -0.989 119.227 120.400 -0.306 0.000 2.306 503 K HA 0.676 4.996 4.320 0.000 0.000 0.236 503 K C -0.713 175.863 176.600 -0.040 0.000 1.013 503 K CA -0.359 55.844 56.287 -0.140 0.000 0.857 503 K CB 2.201 34.641 32.500 -0.100 0.000 1.214 503 K HN 0.251 nan 8.250 nan 0.000 0.449 504 c N 3.645 122.231 118.600 -0.024 0.000 2.621 504 c HA 0.358 4.928 4.570 0.000 0.000 0.272 504 c C -2.473 171.612 174.090 -0.009 0.000 1.119 504 c CA -2.219 54.107 56.329 -0.006 0.000 1.593 504 c CB -0.512 41.980 42.510 -0.030 0.000 1.749 504 c HN 0.479 nan 8.230 nan 0.000 0.420 505 P HA 0.184 nan 4.420 nan 0.000 0.266 505 P C -0.660 176.626 177.300 -0.024 0.000 1.215 505 P CA 0.565 63.661 63.100 -0.006 0.000 0.763 505 P CB 0.573 32.268 31.700 -0.007 0.000 0.806 506 I N 4.431 124.985 120.570 -0.026 0.000 2.498 506 I HA 0.241 4.411 4.170 0.000 0.000 0.290 506 I C 1.952 178.066 176.117 -0.004 0.000 1.032 506 I CA -1.315 59.969 61.300 -0.026 0.000 1.073 506 I CB 1.571 39.551 38.000 -0.033 0.000 1.251 506 I HN 0.331 nan 8.210 nan 0.000 0.426 507 M N 3.245 122.852 119.600 0.012 0.000 2.106 507 M HA -0.234 4.246 4.480 0.000 0.000 0.259 507 M C 2.157 178.496 176.300 0.065 0.000 1.068 507 M CA 2.424 57.757 55.300 0.055 0.000 1.100 507 M CB 0.019 32.669 32.600 0.082 0.000 1.351 507 M HN 0.828 nan 8.290 nan 0.000 0.404 508 A N 0.486 123.335 122.820 0.048 0.000 1.883 508 A HA -0.220 4.100 4.320 0.000 0.000 0.217 508 A C 1.715 179.323 177.584 0.040 0.000 1.186 508 A CA 2.126 54.196 52.037 0.054 0.000 0.624 508 A CB -0.858 18.162 19.000 0.034 0.000 0.822 508 A HN 0.483 nan 8.150 nan 0.000 0.444 509 D N -0.505 119.903 120.400 0.012 0.000 2.117 509 D HA -0.165 4.475 4.640 0.000 0.000 0.197 509 D C 2.162 178.452 176.300 -0.016 0.000 0.987 509 D CA 1.552 55.548 54.000 -0.006 0.000 0.829 509 D CB -0.424 40.362 40.800 -0.022 0.000 0.961 509 D HN 0.647 nan 8.370 nan 0.000 0.460 510 Q N 0.121 119.913 119.800 -0.013 0.000 2.061 510 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 510 Q C 2.569 178.548 176.000 -0.036 0.000 0.984 510 Q CA 1.244 57.023 55.803 -0.041 0.000 0.846 510 Q CB -0.212 28.512 28.738 -0.023 0.000 0.902 510 Q HN 0.293 nan 8.270 nan 0.000 0.421 511 c N 0.325 118.955 118.600 0.051 0.000 2.436 511 c HA -0.137 4.433 4.570 0.000 0.000 0.277 511 c C 2.501 176.665 174.090 0.123 0.000 1.241 511 c CA 0.608 57.023 56.329 0.143 0.000 1.721 511 c CB -0.829 41.810 42.510 0.214 0.000 2.043 511 c HN 0.490 nan 8.230 nan 0.000 0.472 512 I N 1.275 121.890 120.570 0.076 0.000 2.614 512 I HA -0.149 4.021 4.170 0.000 0.000 0.258 512 I C 2.554 178.670 176.117 -0.001 0.000 1.189 512 I CA 1.335 62.669 61.300 0.056 0.000 1.462 512 I CB -0.460 37.560 38.000 0.034 0.000 1.092 512 I HN 0.293 nan 8.210 nan 0.000 0.442 513 A N 0.605 123.394 122.820 -0.053 0.000 2.021 513 A HA 0.054 4.374 4.320 0.000 0.000 0.216 513 A C 2.205 179.673 177.584 -0.193 0.000 1.163 513 A CA 0.869 52.839 52.037 -0.111 0.000 0.676 513 A CB -0.300 18.625 19.000 -0.126 0.000 0.818 513 A HN 0.370 nan 8.150 nan 0.000 0.453 514 L N -2.727 118.328 121.223 -0.281 0.000 2.202 514 L HA 0.154 4.494 4.340 0.000 0.000 0.205 514 L C 1.080 177.644 176.870 -0.510 0.000 1.083 514 L CA 0.744 55.256 54.840 -0.546 0.000 0.790 514 L CB -0.032 41.519 42.059 -0.847 0.000 0.942 514 L HN 0.398 nan 8.230 nan 0.000 0.452 515 F N -0.248 119.749 119.950 0.079 0.000 2.735 515 F HA 0.491 5.018 4.527 0.000 0.000 0.308 515 F C 1.142 176.950 175.800 0.014 0.000 1.112 515 F CA -0.171 57.862 58.000 0.055 0.000 1.235 515 F CB 0.351 39.366 39.000 0.025 0.000 1.027 515 F HN 0.038 nan 8.300 nan 0.000 0.528 516 G N 1.113 109.976 108.800 0.104 0.000 2.829 516 G HA2 -0.190 3.770 3.960 0.000 0.000 0.628 516 G HA3 -0.190 3.770 3.960 0.000 0.000 0.628 516 G C -2.877 172.059 174.900 0.059 0.000 1.412 516 G CA -1.570 43.567 45.100 0.061 0.000 0.864 516 G HN -0.005 nan 8.290 nan 0.000 0.544 517 P HA 0.316 nan 4.420 nan 0.000 0.264 517 P C 1.228 178.547 177.300 0.031 0.000 1.179 517 P CA 2.386 65.500 63.100 0.024 0.000 0.763 517 P CB 0.476 32.182 31.700 0.009 0.000 0.806 518 G N 1.172 109.993 108.800 0.034 0.000 2.268 518 G HA2 -0.229 3.731 3.960 0.000 0.000 0.240 518 G HA3 -0.229 3.731 3.960 0.000 0.000 0.240 518 G C 0.504 175.438 174.900 0.056 0.000 1.010 518 G CA 0.045 45.166 45.100 0.036 0.000 0.618 518 G HN 0.859 nan 8.290 nan 0.000 0.516 519 A N 0.529 123.394 122.820 0.074 0.000 2.483 519 A HA 0.644 4.964 4.320 0.000 0.000 0.238 519 A C 0.844 178.510 177.584 0.137 0.000 1.070 519 A CA 1.745 53.848 52.037 0.110 0.000 0.770 519 A CB 0.180 19.293 19.000 0.188 0.000 1.008 519 A HN 1.978 nan 8.150 nan 0.000 0.497 520 T N -1.434 113.230 114.554 0.183 0.000 2.896 520 T HA 0.556 4.906 4.350 0.000 0.000 0.297 520 T C -0.457 174.375 174.700 0.220 0.000 1.108 520 T CA -0.776 61.436 62.100 0.186 0.000 1.004 520 T CB 0.875 69.855 68.868 0.187 0.000 1.159 520 T HN 0.661 nan 8.240 nan 0.000 0.499 521 V N 2.767 122.794 119.914 0.189 0.000 2.585 521 V HA 0.216 4.336 4.120 0.000 0.000 0.296 521 V C 1.082 177.323 176.094 0.245 0.000 1.035 521 V CA -0.120 62.321 62.300 0.235 0.000 1.084 521 V CB 0.782 32.723 31.823 0.197 0.000 0.953 521 V HN 1.081 nan 8.190 nan 0.000 0.483 522 S N 4.014 119.907 115.700 0.321 0.000 2.573 522 S HA 0.135 4.605 4.470 0.000 0.000 0.277 522 S C 0.337 175.101 174.600 0.274 0.000 1.346 522 S CA -0.553 57.807 58.200 0.267 0.000 1.034 522 S CB 0.406 63.773 63.200 0.279 0.000 0.879 522 S HN 0.878 nan 8.310 nan 0.000 0.528 523 Q N 1.646 121.523 119.800 0.129 0.000 2.539 523 Q HA 0.030 4.370 4.340 0.000 0.000 0.268 523 Q C -0.203 175.914 176.000 0.194 0.000 1.109 523 Q CA -0.196 55.662 55.803 0.092 0.000 0.968 523 Q CB 0.311 29.055 28.738 0.010 0.000 1.309 523 Q HN 0.479 nan 8.270 nan 0.000 0.497 524 D N 1.359 121.824 120.400 0.108 0.000 2.144 524 D HA -0.158 4.483 4.640 0.000 0.000 0.199 524 D C 1.897 178.294 176.300 0.161 0.000 0.984 524 D CA 1.756 55.820 54.000 0.107 0.000 0.834 524 D CB -0.540 40.246 40.800 -0.023 0.000 0.955 524 D HN 0.708 nan 8.370 nan 0.000 0.465 525 A N 0.478 123.337 122.820 0.065 0.000 1.986 525 A HA -0.250 4.070 4.320 0.000 0.000 0.220 525 A C 2.472 180.033 177.584 -0.038 0.000 1.171 525 A CA 1.416 53.453 52.037 -0.001 0.000 0.640 525 A CB -1.060 17.924 19.000 -0.026 0.000 0.811 525 A HN 0.369 nan 8.150 nan 0.000 0.451 526 c N -1.845 116.765 118.600 0.017 0.000 2.422 526 c HA -0.088 4.482 4.570 0.000 0.000 0.279 526 c C 2.201 175.954 174.090 -0.561 0.000 1.305 526 c CA 0.704 56.945 56.329 -0.148 0.000 1.757 526 c CB -1.780 40.646 42.510 -0.140 0.000 1.962 526 c HN 0.643 nan 8.230 nan 0.000 0.499 527 F N 0.686 120.424 119.950 -0.353 0.000 2.546 527 F HA -0.084 4.443 4.527 0.000 0.000 0.298 527 F C 2.425 178.113 175.800 -0.187 0.000 1.120 527 F CA 0.848 58.681 58.000 -0.277 0.000 1.456 527 F CB -0.679 38.307 39.000 -0.022 0.000 1.088 527 F HN 0.262 nan 8.300 nan 0.000 0.572 528 Q N -0.543 119.184 119.800 -0.121 0.000 2.291 528 Q HA -0.155 4.186 4.340 0.000 0.000 0.206 528 Q C 2.019 177.883 176.000 -0.226 0.000 0.976 528 Q CA 1.113 56.810 55.803 -0.177 0.000 0.875 528 Q CB -0.771 27.800 28.738 -0.278 0.000 0.927 528 Q HN 0.444 nan 8.270 nan 0.000 0.450 529 F N 0.794 120.659 119.950 -0.142 0.000 2.494 529 F HA -0.117 4.411 4.527 0.000 0.000 0.298 529 F C 1.662 177.501 175.800 0.066 0.000 1.106 529 F CA 0.595 58.587 58.000 -0.014 0.000 1.452 529 F CB -0.086 38.945 39.000 0.051 0.000 1.085 529 F HN 0.225 nan 8.300 nan 0.000 0.569 530 N N -0.277 118.545 118.700 0.203 0.000 2.463 530 N HA -0.030 4.710 4.740 0.000 0.000 0.181 530 N C 1.403 176.975 175.510 0.103 0.000 1.078 530 N CA -0.043 53.117 53.050 0.183 0.000 0.902 530 N CB 0.012 38.632 38.487 0.221 0.000 0.970 530 N HN 0.218 nan 8.380 nan 0.000 0.451 531 R N 0.812 121.349 120.500 0.062 0.000 2.323 531 R HA 0.018 4.358 4.340 0.000 0.000 0.198 531 R C 0.894 177.212 176.300 0.029 0.000 0.988 531 R CA 0.557 56.677 56.100 0.033 0.000 1.041 531 R CB 0.179 30.476 30.300 -0.005 0.000 0.926 531 R HN 0.342 nan 8.270 nan 0.000 0.476 532 E N -0.408 119.815 120.200 0.039 0.000 2.250 532 E HA 0.014 4.364 4.350 0.000 0.000 0.192 532 E C 1.357 177.966 176.600 0.015 0.000 0.986 532 E CA 0.742 57.158 56.400 0.027 0.000 0.849 532 E CB 0.112 29.834 29.700 0.037 0.000 0.797 532 E HN 0.385 nan 8.360 nan 0.000 0.482 533 G N 3.009 111.835 108.800 0.044 0.000 2.269 533 G HA2 -0.397 3.563 3.960 0.000 0.000 0.277 533 G HA3 -0.397 3.563 3.960 0.000 0.000 0.277 533 G C 0.716 175.602 174.900 -0.022 0.000 1.008 533 G CA 1.122 46.262 45.100 0.066 0.000 0.774 533 G HN 0.461 nan 8.290 nan 0.000 0.511 534 N N -0.262 118.405 118.700 -0.055 0.000 2.073 534 N HA 0.003 4.743 4.740 0.000 0.000 0.190 534 N C 1.666 177.003 175.510 -0.288 0.000 1.075 534 N CA 2.045 55.021 53.050 -0.124 0.000 0.866 534 N CB -0.399 38.121 38.487 0.054 0.000 1.051 534 N HN 0.545 nan 8.380 nan 0.000 0.437 535 H N -2.629 116.341 119.070 -0.165 0.000 2.067 535 H HA 0.129 4.685 4.556 0.000 0.000 0.220 535 H C 1.369 176.682 175.328 -0.025 0.000 0.883 535 H CA 0.614 56.606 56.048 -0.094 0.000 1.042 535 H CB 0.122 29.836 29.762 -0.080 0.000 1.305 535 H HN 0.381 nan 8.280 nan 0.000 0.430 536 Y N 0.956 121.329 120.300 0.122 0.000 2.503 536 Y HA 0.451 5.002 4.550 0.000 0.000 0.277 536 Y C 1.235 177.166 175.900 0.053 0.000 1.102 536 Y CA 0.039 58.133 58.100 -0.009 0.000 1.261 536 Y CB -0.076 38.255 38.460 -0.214 0.000 1.096 536 Y HN -0.006 nan 8.280 nan 0.000 0.546 537 G N 1.314 109.760 108.800 -0.589 0.000 2.475 537 G HA2 0.472 4.432 3.960 0.000 0.000 0.322 537 G HA3 0.472 4.432 3.960 0.000 0.000 0.322 537 G C -1.422 173.484 174.900 0.010 0.000 1.044 537 G CA -0.280 44.700 45.100 -0.199 0.000 1.047 537 G HN 0.510 nan 8.290 nan 0.000 0.436 538 Y N -1.154 119.165 120.300 0.030 0.000 2.750 538 Y HA 0.541 5.091 4.550 0.000 0.000 0.335 538 Y C 0.169 176.111 175.900 0.071 0.000 1.252 538 Y CA -1.310 56.808 58.100 0.029 0.000 1.064 538 Y CB 0.363 38.821 38.460 -0.003 0.000 1.321 538 Y HN 0.185 nan 8.280 nan 0.000 0.451 539 c N 0.405 119.146 118.600 0.234 0.000 2.543 539 c HA 0.433 5.003 4.570 0.000 0.000 0.289 539 c C 0.633 174.851 174.090 0.214 0.000 1.368 539 c CA 1.019 57.436 56.329 0.147 0.000 1.778 539 c CB -0.380 42.202 42.510 0.120 0.000 2.155 539 c HN 0.909 nan 8.230 nan 0.000 0.529 540 R N -0.488 120.196 120.500 0.307 0.000 2.870 540 R HA 0.547 4.887 4.340 0.000 0.000 0.262 540 R C -1.703 174.703 176.300 0.177 0.000 1.112 540 R CA -0.761 55.486 56.100 0.245 0.000 0.976 540 R CB 0.880 31.255 30.300 0.126 0.000 1.261 540 R HN -0.070 nan 8.270 nan 0.000 0.453 541 K N 0.533 120.989 120.400 0.094 0.000 2.502 541 K HA 0.195 4.516 4.320 0.000 0.000 0.254 541 K C -0.072 176.531 176.600 0.005 0.000 0.947 541 K CA -0.728 55.561 56.287 0.004 0.000 0.834 541 K CB 2.091 34.583 32.500 -0.012 0.000 1.112 541 K HN 0.515 nan 8.250 nan 0.000 0.427 542 E N 1.574 121.767 120.200 -0.012 0.000 1.998 542 E HA -0.190 4.160 4.350 0.000 0.000 0.196 542 E C 1.114 177.709 176.600 -0.008 0.000 1.003 542 E CA 1.754 58.150 56.400 -0.006 0.000 0.829 542 E CB 0.403 30.096 29.700 -0.013 0.000 0.777 542 E HN 0.528 nan 8.360 nan 0.000 0.460 543 Q N -1.155 118.634 119.800 -0.019 0.000 2.642 543 Q HA 0.184 4.524 4.340 0.000 0.000 0.202 543 Q C 1.358 177.343 176.000 -0.025 0.000 0.845 543 Q CA 0.444 56.237 55.803 -0.017 0.000 0.873 543 Q CB 0.243 28.971 28.738 -0.018 0.000 1.190 543 Q HN 0.144 nan 8.270 nan 0.000 0.642 544 N N -0.223 118.453 118.700 -0.040 0.000 2.011 544 N HA 0.011 4.751 4.740 0.000 0.000 0.228 544 N C -0.464 174.993 175.510 -0.090 0.000 1.378 544 N CA 0.164 53.182 53.050 -0.053 0.000 0.852 544 N CB 1.626 40.089 38.487 -0.040 0.000 1.111 544 N HN 0.114 nan 8.380 nan 0.000 0.497 545 T N 1.171 115.675 114.554 -0.084 0.000 2.794 545 T HA 0.252 4.602 4.350 0.000 0.000 0.296 545 T C -0.056 174.555 174.700 -0.149 0.000 0.949 545 T CA -0.090 61.945 62.100 -0.108 0.000 1.101 545 T CB 0.488 69.313 68.868 -0.071 0.000 0.905 545 T HN -0.076 nan 8.240 nan 0.000 0.516 546 K N 4.715 124.973 120.400 -0.236 0.000 2.249 546 K HA 0.406 4.726 4.320 0.000 0.000 0.280 546 K C -0.162 176.358 176.600 -0.133 0.000 1.033 546 K CA -0.756 55.328 56.287 -0.339 0.000 0.946 546 K CB 0.670 32.769 32.500 -0.669 0.000 1.005 546 K HN 0.487 nan 8.250 nan 0.000 0.469 547 I N 2.301 122.860 120.570 -0.018 0.000 2.412 547 I HA 0.273 4.443 4.170 0.000 0.000 0.296 547 I C 0.569 176.755 176.117 0.115 0.000 0.987 547 I CA -1.002 60.324 61.300 0.042 0.000 1.180 547 I CB 1.079 39.110 38.000 0.052 0.000 1.340 547 I HN 0.669 nan 8.210 nan 0.000 0.455 548 A N 4.963 127.830 122.820 0.078 0.000 2.351 548 A HA 0.288 4.608 4.320 0.000 0.000 0.257 548 A C -0.087 177.548 177.584 0.086 0.000 1.087 548 A CA -0.213 51.879 52.037 0.091 0.000 0.798 548 A CB 0.192 19.222 19.000 0.050 0.000 1.033 548 A HN 0.815 nan 8.150 nan 0.000 0.488 549 c N 2.472 121.126 118.600 0.090 0.000 2.576 549 c HA 0.288 4.858 4.570 0.000 0.000 0.401 549 c C 0.708 174.830 174.090 0.052 0.000 1.314 549 c CA -0.507 55.868 56.329 0.077 0.000 1.855 549 c CB -0.903 41.662 42.510 0.092 0.000 2.537 549 c HN 0.796 nan 8.230 nan 0.000 0.578 550 E N 4.046 124.271 120.200 0.042 0.000 2.398 550 E HA 0.080 4.430 4.350 0.000 0.000 0.263 550 E C -1.326 175.289 176.600 0.025 0.000 1.046 550 E CA -1.763 54.653 56.400 0.027 0.000 0.908 550 E CB 0.222 29.934 29.700 0.021 0.000 0.963 550 E HN 0.387 nan 8.360 nan 0.000 0.431 551 P HA -0.271 nan 4.420 nan 0.000 0.221 551 P C 1.132 178.437 177.300 0.009 0.000 1.153 551 P CA 1.803 64.907 63.100 0.007 0.000 0.858 551 P CB 0.251 31.950 31.700 -0.002 0.000 0.783 552 Q N -1.768 118.037 119.800 0.009 0.000 2.424 552 Q HA -0.030 4.310 4.340 0.000 0.000 0.204 552 Q C 0.359 176.366 176.000 0.011 0.000 0.933 552 Q CA 1.188 56.994 55.803 0.004 0.000 0.929 552 Q CB -0.464 28.274 28.738 -0.000 0.000 1.037 552 Q HN 0.273 nan 8.270 nan 0.000 0.511 553 D N 1.475 121.892 120.400 0.028 0.000 2.395 553 D HA 0.033 4.673 4.640 0.000 0.000 0.213 553 D C 1.786 178.132 176.300 0.077 0.000 1.110 553 D CA 0.397 54.422 54.000 0.041 0.000 0.835 553 D CB 0.691 41.517 40.800 0.044 0.000 0.965 553 D HN 0.208 nan 8.370 nan 0.000 0.505 554 V N -0.926 119.042 119.914 0.090 0.000 2.568 554 V HA -0.148 3.972 4.120 0.000 0.000 0.253 554 V C 1.729 177.998 176.094 0.292 0.000 1.072 554 V CA 1.109 63.514 62.300 0.176 0.000 1.084 554 V CB -0.492 31.431 31.823 0.166 0.000 0.676 554 V HN -0.060 nan 8.190 nan 0.000 0.469 555 K N -0.388 120.085 120.400 0.122 0.000 2.525 555 K HA 0.166 4.486 4.320 0.000 0.000 0.192 555 K C 1.272 177.950 176.600 0.130 0.000 1.029 555 K CA 0.951 57.249 56.287 0.019 0.000 1.029 555 K CB -0.291 32.096 32.500 -0.190 0.000 0.814 555 K HN 0.671 nan 8.250 nan 0.000 0.503 556 c N -0.865 117.822 118.600 0.145 0.000 3.336 556 c HA 0.252 4.823 4.570 0.000 0.000 0.291 556 c C 1.609 175.758 174.090 0.098 0.000 1.363 556 c CA -0.660 55.729 56.329 0.099 0.000 1.737 556 c CB -0.146 42.392 42.510 0.048 0.000 2.274 556 c HN 0.438 nan 8.230 nan 0.000 0.663 557 G N 0.638 109.523 108.800 0.141 0.000 3.137 557 G HA2 0.355 4.315 3.960 0.000 0.000 0.163 557 G HA3 0.355 4.315 3.960 0.000 0.000 0.163 557 G C -0.023 174.881 174.900 0.007 0.000 1.602 557 G CA -0.210 44.913 45.100 0.037 0.000 1.067 557 G HN 0.320 nan 8.290 nan 0.000 0.568 558 R N -0.632 119.830 120.500 -0.063 0.000 2.623 558 R HA 0.300 4.641 4.340 0.000 0.000 0.271 558 R C -0.289 175.892 176.300 -0.199 0.000 1.043 558 R CA -0.396 55.602 56.100 -0.170 0.000 1.083 558 R CB 0.256 30.419 30.300 -0.227 0.000 0.974 558 R HN 0.285 nan 8.270 nan 0.000 0.436 559 L N 4.587 125.672 121.223 -0.230 0.000 2.350 559 L HA 0.379 4.719 4.340 0.000 0.000 0.275 559 L C -1.409 175.165 176.870 -0.493 0.000 1.099 559 L CA -0.047 54.729 54.840 -0.107 0.000 0.808 559 L CB 0.647 42.735 42.059 0.048 0.000 1.149 559 L HN 0.592 nan 8.230 nan 0.000 0.442 560 Y N 3.566 123.713 120.300 -0.256 0.000 2.364 560 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 560 Y C 0.165 176.104 175.900 0.066 0.000 0.975 560 Y CA -0.537 57.440 58.100 -0.205 0.000 1.089 560 Y CB 1.597 39.748 38.460 -0.516 0.000 1.192 560 Y HN 0.632 nan 8.280 nan 0.000 0.454 561 c N 2.069 120.786 118.600 0.196 0.000 2.973 561 c HA 0.552 5.122 4.570 0.000 0.000 0.329 561 c C -0.945 173.229 174.090 0.139 0.000 1.327 561 c CA -1.143 55.313 56.329 0.212 0.000 1.632 561 c CB 1.781 44.474 42.510 0.305 0.000 2.098 561 c HN 0.737 nan 8.230 nan 0.000 0.469 562 F N 2.250 122.178 119.950 -0.037 0.000 2.434 562 F HA 0.437 4.965 4.527 0.000 0.000 0.367 562 F C -2.623 173.108 175.800 -0.116 0.000 1.093 562 F CA -2.775 55.177 58.000 -0.081 0.000 1.085 562 F CB 0.922 39.915 39.000 -0.012 0.000 1.322 562 F HN 0.285 nan 8.300 nan 0.000 0.452 563 P HA 0.046 nan 4.420 nan 0.000 0.257 563 P C 0.218 177.109 177.300 -0.682 0.000 1.269 563 P CA 0.561 63.361 63.100 -0.500 0.000 1.122 563 P CB 0.127 31.526 31.700 -0.502 0.000 1.285 564 N N 0.582 119.028 118.700 -0.423 0.000 2.657 564 N HA -0.173 4.568 4.740 0.000 0.000 0.201 564 N C 0.458 175.838 175.510 -0.217 0.000 1.103 564 N CA 0.802 53.687 53.050 -0.276 0.000 0.942 564 N CB -0.397 38.096 38.487 0.011 0.000 0.958 564 N HN 0.245 nan 8.380 nan 0.000 0.452 565 S N 0.916 116.451 115.700 -0.274 0.000 2.811 565 S HA -0.020 4.450 4.470 0.000 0.000 0.325 565 S C -1.148 173.398 174.600 -0.089 0.000 1.224 565 S CA -1.276 56.836 58.200 -0.147 0.000 1.125 565 S CB 0.536 63.642 63.200 -0.156 0.000 0.867 565 S HN 0.223 nan 8.310 nan 0.000 0.512 566 P HA -0.211 nan 4.420 nan 0.000 0.219 566 P C 0.746 178.126 177.300 0.134 0.000 1.145 566 P CA 1.380 64.559 63.100 0.131 0.000 0.813 566 P CB 0.186 31.935 31.700 0.082 0.000 0.771 567 E N 0.069 120.296 120.200 0.046 0.000 2.005 567 E HA -0.124 4.227 4.350 0.000 0.000 0.191 567 E C 0.954 177.586 176.600 0.054 0.000 0.987 567 E CA 0.008 56.429 56.400 0.036 0.000 0.814 567 E CB -0.876 28.818 29.700 -0.010 0.000 0.772 567 E HN 0.141 nan 8.360 nan 0.000 0.453 568 N N 2.227 120.892 118.700 -0.058 0.000 1.628 568 N HA -0.213 4.527 4.740 0.000 0.000 0.321 568 N C 0.634 176.224 175.510 0.135 0.000 1.268 568 N CA 0.507 53.494 53.050 -0.105 0.000 0.886 568 N CB 0.250 38.437 38.487 -0.500 0.000 1.182 568 N HN 0.226 nan 8.380 nan 0.000 0.495 569 K N 1.919 122.371 120.400 0.087 0.000 2.057 569 K HA -0.125 4.195 4.320 0.000 0.000 0.206 569 K C -0.050 176.633 176.600 0.138 0.000 1.050 569 K CA 0.794 57.147 56.287 0.110 0.000 0.935 569 K CB -0.255 32.273 32.500 0.046 0.000 0.715 569 K HN 0.388 nan 8.250 nan 0.000 0.439 570 N N 3.440 122.197 118.700 0.096 0.000 2.427 570 N HA 0.006 4.747 4.740 0.000 0.000 0.269 570 N C -1.791 173.834 175.510 0.192 0.000 1.235 570 N CA -0.794 52.303 53.050 0.079 0.000 0.934 570 N CB 0.952 39.435 38.487 -0.007 0.000 1.121 570 N HN 0.231 nan 8.380 nan 0.000 0.480 571 P HA -0.003 nan 4.420 nan 0.000 0.225 571 P C -0.169 177.235 177.300 0.174 0.000 1.156 571 P CA 0.443 63.629 63.100 0.143 0.000 0.787 571 P CB 0.361 32.064 31.700 0.005 0.000 0.802 572 c N 1.520 120.187 118.600 0.111 0.000 2.322 572 c HA 0.565 5.136 4.570 0.000 0.000 0.324 572 c C -0.005 174.090 174.090 0.008 0.000 1.284 572 c CA -0.732 55.661 56.329 0.107 0.000 1.606 572 c CB 0.350 42.908 42.510 0.079 0.000 2.251 572 c HN 0.205 nan 8.230 nan 0.000 0.502 573 N N 2.507 121.206 118.700 -0.002 0.000 2.369 573 N HA 0.624 5.364 4.740 0.000 0.000 0.287 573 N C -1.180 174.242 175.510 -0.145 0.000 1.067 573 N CA -0.346 52.593 53.050 -0.186 0.000 0.888 573 N CB 2.324 40.573 38.487 -0.395 0.000 1.616 573 N HN 0.849 nan 8.380 nan 0.000 0.482 574 I N -1.756 118.740 120.570 -0.122 0.000 2.797 574 I HA 0.574 4.744 4.170 0.000 0.000 0.307 574 I C -1.301 175.033 176.117 0.362 0.000 1.033 574 I CA -0.925 60.379 61.300 0.007 0.000 1.071 574 I CB 2.180 40.026 38.000 -0.258 0.000 1.255 574 I HN 0.370 nan 8.210 nan 0.000 0.445 575 Y N 4.380 124.807 120.300 0.212 0.000 2.369 575 Y HA 0.520 5.071 4.550 0.000 0.000 0.337 575 Y C -1.673 174.271 175.900 0.074 0.000 0.961 575 Y CA -0.795 57.343 58.100 0.062 0.000 1.186 575 Y CB 0.707 38.975 38.460 -0.320 0.000 1.139 575 Y HN 0.591 nan 8.280 nan 0.000 0.494 576 Y N 3.840 124.149 120.300 0.015 0.000 2.485 576 Y HA 0.657 5.207 4.550 0.000 0.000 0.345 576 Y C -1.050 174.865 175.900 0.026 0.000 0.998 576 Y CA -0.903 57.242 58.100 0.075 0.000 1.059 576 Y CB 1.957 40.444 38.460 0.045 0.000 1.234 576 Y HN 0.492 nan 8.280 nan 0.000 0.461 577 S N 5.843 121.047 115.700 -0.826 0.000 2.614 577 S HA 0.454 4.924 4.470 0.000 0.000 0.288 577 S C -2.498 171.641 174.600 -0.769 0.000 1.137 577 S CA -1.618 56.245 58.200 -0.561 0.000 0.992 577 S CB 1.726 64.804 63.200 -0.203 0.000 1.026 577 S HN 0.531 nan 8.310 nan 0.000 0.486 578 P HA 0.002 nan 4.420 nan 0.000 0.217 578 P C 0.668 177.902 177.300 -0.110 0.000 1.151 578 P CA 1.154 64.167 63.100 -0.144 0.000 0.828 578 P CB -0.020 31.679 31.700 -0.002 0.000 0.788 579 N N -1.020 117.612 118.700 -0.112 0.000 2.166 579 N HA -0.106 4.634 4.740 0.000 0.000 0.186 579 N C 0.296 175.760 175.510 -0.077 0.000 1.019 579 N CA 1.029 54.033 53.050 -0.078 0.000 0.856 579 N CB -0.237 38.206 38.487 -0.073 0.000 0.993 579 N HN 0.129 nan 8.380 nan 0.000 0.426 580 D N -0.682 119.652 120.400 -0.109 0.000 2.375 580 D HA 0.121 4.761 4.640 0.000 0.000 0.241 580 D C -0.418 175.822 176.300 -0.101 0.000 1.361 580 D CA -0.310 53.644 54.000 -0.076 0.000 0.995 580 D CB 0.783 41.546 40.800 -0.061 0.000 1.312 580 D HN -0.009 nan 8.370 nan 0.000 0.576 581 E N 1.484 121.663 120.200 -0.035 0.000 2.409 581 E HA -0.108 4.242 4.350 0.000 0.000 0.198 581 E C 0.567 177.262 176.600 0.158 0.000 1.024 581 E CA 0.545 56.988 56.400 0.072 0.000 0.861 581 E CB 0.404 30.281 29.700 0.294 0.000 0.788 581 E HN 0.513 nan 8.360 nan 0.000 0.521 582 D N 1.201 121.656 120.400 0.090 0.000 2.144 582 D HA -0.100 4.540 4.640 0.000 0.000 0.200 582 D C 0.901 177.212 176.300 0.019 0.000 0.978 582 D CA 0.826 54.872 54.000 0.077 0.000 0.833 582 D CB -0.070 40.757 40.800 0.045 0.000 0.961 582 D HN -0.074 nan 8.370 nan 0.000 0.470 583 K N 0.315 120.702 120.400 -0.022 0.000 2.466 583 K HA 0.153 4.473 4.320 0.000 0.000 0.278 583 K C 0.931 177.508 176.600 -0.038 0.000 1.048 583 K CA 0.953 57.193 56.287 -0.079 0.000 1.088 583 K CB 0.058 32.512 32.500 -0.077 0.000 0.884 583 K HN 0.209 nan 8.250 nan 0.000 0.478 584 G N 3.231 111.956 108.800 -0.124 0.000 2.195 584 G HA2 -0.196 3.765 3.960 0.000 0.000 0.224 584 G HA3 -0.196 3.765 3.960 0.000 0.000 0.224 584 G C -0.046 174.824 174.900 -0.050 0.000 0.990 584 G CA 0.040 45.104 45.100 -0.060 0.000 0.639 584 G HN 0.460 nan 8.290 nan 0.000 0.514 585 M N 0.977 120.549 119.600 -0.046 0.000 2.291 585 M HA 0.464 4.944 4.480 0.000 0.000 0.324 585 M C 1.030 177.312 176.300 -0.030 0.000 1.148 585 M CA -0.687 54.584 55.300 -0.048 0.000 1.104 585 M CB 1.158 33.736 32.600 -0.037 0.000 1.483 585 M HN -0.067 nan 8.290 nan 0.000 0.467 586 V N 3.700 123.618 119.914 0.006 0.000 2.458 586 V HA -0.010 4.110 4.120 0.000 0.000 0.287 586 V C 0.728 176.812 176.094 -0.017 0.000 1.009 586 V CA -0.165 62.151 62.300 0.027 0.000 1.091 586 V CB -0.534 31.341 31.823 0.088 0.000 0.960 586 V HN 0.595 nan 8.190 nan 0.000 0.476 587 L N 9.009 130.209 121.223 -0.037 0.000 2.543 587 L HA 0.129 4.469 4.340 0.000 0.000 0.285 587 L C -1.580 175.216 176.870 -0.124 0.000 1.236 587 L CA -1.122 53.681 54.840 -0.063 0.000 0.871 587 L CB 0.128 42.154 42.059 -0.054 0.000 1.121 587 L HN 0.457 nan 8.230 nan 0.000 0.501 588 P HA -0.013 nan 4.420 nan 0.000 0.267 588 P C 0.685 177.524 177.300 -0.769 0.000 1.200 588 P CA 0.543 63.422 63.100 -0.369 0.000 0.772 588 P CB 0.824 32.356 31.700 -0.280 0.000 0.855 589 G N 1.141 109.483 108.800 -0.765 0.000 2.162 589 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 589 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 589 G C 0.265 175.031 174.900 -0.222 0.000 0.976 589 G CA 0.268 44.955 45.100 -0.687 0.000 0.655 589 G HN 0.671 nan 8.290 nan 0.000 0.533 590 T N 0.744 115.201 114.554 -0.163 0.000 2.884 590 T HA 0.382 4.733 4.350 0.000 0.000 0.298 590 T C 0.642 175.351 174.700 0.014 0.000 0.998 590 T CA 0.195 62.265 62.100 -0.050 0.000 1.124 590 T CB 1.310 70.154 68.868 -0.040 0.000 0.931 590 T HN 0.472 nan 8.240 nan 0.000 0.531 591 K N 2.107 122.540 120.400 0.056 0.000 2.419 591 K HA 0.076 4.396 4.320 0.000 0.000 0.282 591 K C 0.688 177.312 176.600 0.038 0.000 1.056 591 K CA -0.351 56.009 56.287 0.122 0.000 1.035 591 K CB -0.216 32.294 32.500 0.018 0.000 0.921 591 K HN 0.844 nan 8.250 nan 0.000 0.472 592 c N 2.370 120.994 118.600 0.039 0.000 3.243 592 c HA 0.746 5.316 4.570 0.000 0.000 0.286 592 c C 0.306 174.379 174.090 -0.027 0.000 1.373 592 c CA -0.200 56.112 56.329 -0.028 0.000 1.749 592 c CB -1.214 41.277 42.510 -0.032 0.000 2.313 592 c HN 0.777 nan 8.230 nan 0.000 0.644 593 A N 0.245 123.082 122.820 0.029 0.000 2.481 593 A HA 0.465 4.785 4.320 0.000 0.000 0.295 593 A C -1.813 175.830 177.584 0.099 0.000 0.986 593 A CA -0.324 51.730 52.037 0.028 0.000 0.617 593 A CB -0.581 18.418 19.000 -0.001 0.000 1.364 593 A HN 0.160 nan 8.150 nan 0.000 0.452 594 D N 1.234 121.680 120.400 0.077 0.000 2.472 594 D HA 0.319 4.959 4.640 0.000 0.000 0.248 594 D C 0.664 177.008 176.300 0.073 0.000 1.174 594 D CA 0.930 55.001 54.000 0.119 0.000 0.883 594 D CB 0.078 40.916 40.800 0.063 0.000 1.149 594 D HN 0.560 nan 8.370 nan 0.000 0.488 595 R N 2.091 122.638 120.500 0.077 0.000 3.525 595 R HA -0.181 4.159 4.340 0.000 0.000 0.276 595 R C -0.601 175.529 176.300 -0.283 0.000 1.116 595 R CA 0.688 56.622 56.100 -0.278 0.000 0.745 595 R CB -2.230 27.988 30.300 -0.136 0.000 1.185 595 R HN 0.631 nan 8.270 nan 0.000 0.454 596 K N -0.439 119.852 120.400 -0.182 0.000 2.501 596 K HA 0.789 5.110 4.320 0.000 0.000 0.252 596 K C -0.774 175.819 176.600 -0.012 0.000 0.934 596 K CA -0.275 55.954 56.287 -0.097 0.000 0.797 596 K CB 2.896 35.377 32.500 -0.031 0.000 1.270 596 K HN 0.167 nan 8.250 nan 0.000 0.431 597 A N 1.274 124.072 122.820 -0.036 0.000 2.515 597 A HA 0.542 4.862 4.320 0.000 0.000 0.298 597 A C -0.707 176.851 177.584 -0.043 0.000 1.059 597 A CA -0.709 51.328 52.037 -0.001 0.000 0.698 597 A CB 0.981 19.993 19.000 0.020 0.000 1.289 597 A HN 0.822 nan 8.150 nan 0.000 0.404 598 c N 1.000 119.565 118.600 -0.059 0.000 2.653 598 c HA 0.464 5.034 4.570 0.000 0.000 0.421 598 c C 1.921 175.948 174.090 -0.106 0.000 1.334 598 c CA 0.601 56.891 56.329 -0.065 0.000 1.885 598 c CB 0.424 42.900 42.510 -0.057 0.000 2.645 598 c HN 1.010 nan 8.230 nan 0.000 0.601 599 S N 1.369 117.035 115.700 -0.057 0.000 2.783 599 S HA 0.159 4.629 4.470 0.000 0.000 0.205 599 S C 0.667 175.257 174.600 -0.018 0.000 0.910 599 S CA 0.410 58.586 58.200 -0.041 0.000 0.861 599 S CB 0.106 63.305 63.200 -0.003 0.000 0.830 599 S HN 0.849 nan 8.310 nan 0.000 0.630 600 N N 0.894 119.597 118.700 0.006 0.000 2.679 600 N HA 0.315 5.055 4.740 0.000 0.000 0.302 600 N C -0.100 175.430 175.510 0.034 0.000 1.941 600 N CA 0.529 53.593 53.050 0.024 0.000 0.875 600 N CB 0.951 39.458 38.487 0.034 0.000 1.278 600 N HN 0.631 nan 8.380 nan 0.000 0.490 601 G N 1.365 110.181 108.800 0.027 0.000 2.149 601 G HA2 -0.251 3.709 3.960 0.000 0.000 0.235 601 G HA3 -0.251 3.709 3.960 0.000 0.000 0.235 601 G C -0.263 174.660 174.900 0.039 0.000 1.018 601 G CA -0.090 45.036 45.100 0.044 0.000 0.728 601 G HN 0.450 nan 8.290 nan 0.000 0.508 602 Q N -1.373 118.440 119.800 0.022 0.000 2.315 602 Q HA 0.482 4.822 4.340 0.000 0.000 0.273 602 Q C -0.593 175.408 176.000 0.003 0.000 1.053 602 Q CA -0.739 55.074 55.803 0.017 0.000 0.817 602 Q CB 2.519 31.266 28.738 0.015 0.000 1.326 602 Q HN 0.427 nan 8.270 nan 0.000 0.423 603 c N 3.647 122.248 118.600 0.002 0.000 2.227 603 c HA 0.600 5.170 4.570 0.000 0.000 0.333 603 c C 0.057 174.138 174.090 -0.015 0.000 1.145 603 c CA -0.211 56.112 56.329 -0.009 0.000 1.643 603 c CB -1.321 41.183 42.510 -0.010 0.000 2.185 603 c HN 0.558 nan 8.230 nan 0.000 0.497 604 V N 3.457 123.357 119.914 -0.023 0.000 2.864 604 V HA 0.629 4.749 4.120 0.000 0.000 0.314 604 V C -0.341 175.724 176.094 -0.049 0.000 1.073 604 V CA -0.675 61.608 62.300 -0.028 0.000 0.956 604 V CB 1.601 33.413 31.823 -0.018 0.000 1.023 604 V HN 0.702 nan 8.190 nan 0.000 0.435 605 D N 2.531 122.898 120.400 -0.054 0.000 2.488 605 D HA 0.322 4.962 4.640 0.000 0.000 0.238 605 D C 0.511 176.749 176.300 -0.104 0.000 1.138 605 D CA 0.366 54.315 54.000 -0.085 0.000 0.873 605 D CB 1.094 41.854 40.800 -0.066 0.000 1.183 605 D HN 0.957 nan 8.370 nan 0.000 0.458 606 V N 0.858 120.665 119.914 -0.179 0.000 2.694 606 V HA 0.018 4.138 4.120 0.000 0.000 0.306 606 V C 0.849 176.882 176.094 -0.100 0.000 1.054 606 V CA -0.134 62.058 62.300 -0.179 0.000 1.161 606 V CB 0.552 32.174 31.823 -0.335 0.000 0.916 606 V HN 0.565 nan 8.190 nan 0.000 0.490 607 T N 3.628 118.149 114.554 -0.055 0.000 3.406 607 T HA 0.238 4.588 4.350 0.000 0.000 0.244 607 T C 0.612 175.296 174.700 -0.026 0.000 0.949 607 T CA 0.603 62.685 62.100 -0.030 0.000 0.926 607 T CB -1.025 67.838 68.868 -0.007 0.000 1.089 607 T HN 1.154 nan 8.240 nan 0.000 0.604 608 T N -0.395 114.133 114.554 -0.045 0.000 2.901 608 T HA 0.714 5.064 4.350 0.000 0.000 0.293 608 T C -2.722 171.956 174.700 -0.035 0.000 1.084 608 T CA -1.713 60.369 62.100 -0.029 0.000 1.008 608 T CB 1.673 70.529 68.868 -0.019 0.000 1.170 608 T HN -0.084 nan 8.240 nan 0.000 0.509 609 P HA 0.000 nan 4.420 nan 0.000 0.216 609 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 609 P CB 0.000 31.699 31.700 -0.002 0.000 0.726