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 1ypt_1_B DATA FIRST_RESID 189 DATA SEQUENCE YGPEARAELS SRLTTLRNTL APATNDPRYL QACGGEKLNR FRDIQCRRQT DATA SEQUENCE AVRADLNANY IQVGNTRTIA CQYPLQSQLE SHFRMLAENR TPVLAVLASS DATA SEQUENCE SEIANQRFGM PDYFRQSGTY GSITVESKMT QQVGLGDGIM ADMYTLTIRE DATA SEQUENCE AGQKTISVPV VHVGNWPDQT AVSSEVTKAL ASLVDQTAET KRNMYESKGS DATA SEQUENCE SAVADDSKLR PVIHCRAGVG RTAQLIGAMC MNDSRNSQLS VEDMVSQMRV DATA SEQUENCE QRNGIMVQKD EQLDVLIKLA EGQGRPLLNS 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 189 Y HA 0.000 nan 4.550 nan 0.000 0.201 189 Y C 0.000 175.902 175.900 0.003 0.000 1.272 189 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 189 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 190 G N 2.708 111.108 108.800 -0.666 0.000 2.353 190 G HA2 0.339 4.299 3.960 -0.000 0.000 0.239 190 G HA3 0.339 4.299 3.960 -0.000 0.000 0.239 190 G C -2.104 172.662 174.900 -0.222 0.000 1.295 190 G CA -0.426 44.397 45.100 -0.462 0.000 0.884 190 G HN 0.392 nan 8.290 nan 0.000 0.537 191 P HA -0.143 nan 4.420 nan 0.000 0.217 191 P C 1.476 178.736 177.300 -0.067 0.000 1.151 191 P CA 1.232 64.290 63.100 -0.069 0.000 0.849 191 P CB 0.337 32.005 31.700 -0.054 0.000 0.787 192 E N -0.275 119.867 120.200 -0.095 0.000 2.038 192 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 192 E C 2.196 178.758 176.600 -0.063 0.000 1.000 192 E CA 1.732 58.086 56.400 -0.077 0.000 0.803 192 E CB -1.378 28.267 29.700 -0.090 0.000 0.750 192 E HN 0.144 nan 8.360 nan 0.000 0.448 193 A N 0.982 123.743 122.820 -0.099 0.000 1.972 193 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 193 A C 2.006 179.606 177.584 0.026 0.000 1.169 193 A CA 1.405 53.428 52.037 -0.022 0.000 0.635 193 A CB -0.343 18.662 19.000 0.007 0.000 0.810 193 A HN 0.079 nan 8.150 nan 0.000 0.446 194 R N -0.457 120.049 120.500 0.010 0.000 2.066 194 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 194 R C 2.501 178.811 176.300 0.016 0.000 1.131 194 R CA 1.200 57.318 56.100 0.030 0.000 0.955 194 R CB -0.566 29.748 30.300 0.024 0.000 0.851 194 R HN 0.475 nan 8.270 nan 0.000 0.432 195 A N 1.501 124.321 122.820 0.001 0.000 1.933 195 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 195 A C 2.092 179.679 177.584 0.004 0.000 1.175 195 A CA 1.725 53.761 52.037 -0.000 0.000 0.628 195 A CB -0.346 18.649 19.000 -0.009 0.000 0.814 195 A HN 0.284 nan 8.150 nan 0.000 0.444 196 E N -0.217 119.986 120.200 0.005 0.000 2.077 196 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 196 E C 1.775 178.386 176.600 0.017 0.000 0.989 196 E CA 1.272 57.678 56.400 0.010 0.000 0.800 196 E CB -0.425 29.282 29.700 0.012 0.000 0.746 196 E HN 0.414 nan 8.360 nan 0.000 0.452 197 L N 0.271 121.509 121.223 0.025 0.000 2.012 197 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 197 L C 2.170 179.052 176.870 0.021 0.000 1.073 197 L CA 2.211 57.068 54.840 0.029 0.000 0.748 197 L CB -0.853 41.230 42.059 0.040 0.000 0.891 197 L HN 0.063 nan 8.230 nan 0.000 0.431 198 S N -0.910 114.800 115.700 0.017 0.000 2.419 198 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 198 S C 1.944 176.550 174.600 0.010 0.000 1.016 198 S CA 1.259 59.467 58.200 0.013 0.000 0.974 198 S CB -0.320 62.886 63.200 0.010 0.000 0.786 198 S HN 0.586 nan 8.310 nan 0.000 0.492 199 S N 1.493 117.199 115.700 0.010 0.000 2.357 199 S HA 0.030 4.500 4.470 -0.000 0.000 0.221 199 S C 1.942 176.548 174.600 0.009 0.000 1.031 199 S CA 0.595 58.800 58.200 0.008 0.000 0.982 199 S CB -0.140 63.063 63.200 0.007 0.000 0.853 199 S HN 0.444 nan 8.310 nan 0.000 0.458 200 R N 0.962 121.469 120.500 0.012 0.000 2.083 200 R HA -0.013 4.327 4.340 -0.000 0.000 0.237 200 R C 2.245 178.552 176.300 0.012 0.000 1.137 200 R CA 1.219 57.326 56.100 0.012 0.000 0.951 200 R CB -0.662 29.647 30.300 0.015 0.000 0.851 200 R HN 0.350 nan 8.270 nan 0.000 0.434 201 L N -0.104 121.127 121.223 0.013 0.000 2.083 201 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 201 L C 2.319 179.195 176.870 0.010 0.000 1.083 201 L CA 1.328 56.175 54.840 0.012 0.000 0.752 201 L CB -0.675 41.391 42.059 0.013 0.000 0.899 201 L HN 0.242 nan 8.230 nan 0.000 0.433 202 T N -1.228 113.330 114.554 0.008 0.000 2.821 202 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 202 T C 1.913 176.617 174.700 0.007 0.000 1.046 202 T CA 1.745 63.848 62.100 0.005 0.000 1.139 202 T CB -0.203 68.667 68.868 0.004 0.000 0.871 202 T HN 0.344 nan 8.240 nan 0.000 0.454 203 T N 2.380 116.939 114.554 0.008 0.000 2.708 203 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 203 T C 1.881 176.588 174.700 0.013 0.000 1.037 203 T CA 0.823 62.929 62.100 0.010 0.000 1.146 203 T CB -0.441 68.433 68.868 0.009 0.000 0.865 203 T HN 0.131 nan 8.240 nan 0.000 0.435 204 L N 1.537 122.768 121.223 0.014 0.000 2.017 204 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 204 L C 2.525 179.410 176.870 0.024 0.000 1.073 204 L CA 1.748 56.599 54.840 0.019 0.000 0.745 204 L CB -0.596 41.474 42.059 0.018 0.000 0.894 204 L HN 0.067 nan 8.230 nan 0.000 0.432 205 R N -0.533 119.978 120.500 0.018 0.000 2.103 205 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 205 R C 1.958 178.268 176.300 0.017 0.000 1.142 205 R CA 1.899 58.010 56.100 0.017 0.000 0.960 205 R CB -0.320 29.983 30.300 0.006 0.000 0.858 205 R HN 0.520 nan 8.270 nan 0.000 0.439 206 N N -0.327 118.381 118.700 0.013 0.000 2.216 206 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 206 N C 1.604 177.127 175.510 0.022 0.000 1.017 206 N CA 1.710 54.767 53.050 0.012 0.000 0.861 206 N CB -0.450 38.041 38.487 0.008 0.000 0.986 206 N HN 0.244 nan 8.380 nan 0.000 0.428 207 T N 1.616 116.185 114.554 0.026 0.000 2.759 207 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 207 T C 1.854 176.587 174.700 0.054 0.000 1.042 207 T CA 0.749 62.868 62.100 0.033 0.000 1.140 207 T CB -0.074 68.811 68.868 0.027 0.000 0.864 207 T HN 0.180 nan 8.240 nan 0.000 0.455 208 L N 0.590 121.854 121.223 0.068 0.000 2.591 208 L HA 0.342 4.682 4.340 -0.000 0.000 0.228 208 L C 1.227 178.185 176.870 0.147 0.000 1.133 208 L CA -0.623 54.295 54.840 0.129 0.000 0.880 208 L CB -0.437 41.702 42.059 0.132 0.000 1.033 208 L HN 0.116 nan 8.230 nan 0.000 0.450 209 A N 1.421 124.276 122.820 0.058 0.000 2.546 209 A HA 0.291 4.611 4.320 -0.000 0.000 0.243 209 A C -2.148 175.427 177.584 -0.015 0.000 1.063 209 A CA -0.778 51.254 52.037 -0.008 0.000 0.757 209 A CB -0.561 18.431 19.000 -0.014 0.000 0.991 209 A HN -0.015 nan 8.150 nan 0.000 0.503 210 P HA 0.407 nan 4.420 nan 0.000 0.276 210 P C -0.103 177.169 177.300 -0.048 0.000 1.253 210 P CA 0.057 63.050 63.100 -0.178 0.000 0.766 210 P CB 1.053 32.456 31.700 -0.495 0.000 0.845 211 A N 3.353 126.191 122.820 0.030 0.000 2.280 211 A HA 0.400 4.720 4.320 -0.000 0.000 0.268 211 A C 0.271 177.866 177.584 0.018 0.000 1.111 211 A CA -0.225 51.826 52.037 0.022 0.000 0.814 211 A CB -0.419 18.605 19.000 0.039 0.000 1.093 211 A HN 0.477 nan 8.150 nan 0.000 0.498 212 T N 2.012 116.573 114.554 0.011 0.000 2.831 212 T HA 0.166 4.516 4.350 -0.000 0.000 0.291 212 T C 0.712 175.427 174.700 0.025 0.000 0.981 212 T CA 1.460 63.567 62.100 0.011 0.000 1.174 212 T CB -0.564 68.308 68.868 0.007 0.000 0.929 212 T HN 1.006 nan 8.240 nan 0.000 0.532 213 N N 2.873 121.591 118.700 0.029 0.000 2.696 213 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 213 N C -0.788 174.756 175.510 0.056 0.000 1.031 213 N CA 0.340 53.414 53.050 0.039 0.000 0.730 213 N CB -0.723 37.779 38.487 0.025 0.000 0.894 213 N HN 0.625 nan 8.380 nan 0.000 0.544 214 D N 0.376 120.831 120.400 0.092 0.000 2.383 214 D HA 0.104 4.744 4.640 -0.000 0.000 0.252 214 D C -1.104 175.260 176.300 0.106 0.000 1.166 214 D CA -1.658 52.420 54.000 0.130 0.000 0.879 214 D CB 1.051 42.004 40.800 0.256 0.000 1.164 214 D HN 0.290 nan 8.370 nan 0.000 0.462 215 P HA -0.080 nan 4.420 nan 0.000 0.225 215 P C 0.857 178.133 177.300 -0.040 0.000 1.148 215 P CA 0.667 63.774 63.100 0.011 0.000 0.779 215 P CB 0.408 32.110 31.700 0.002 0.000 0.780 216 R N -1.892 118.559 120.500 -0.081 0.000 2.200 216 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 216 R C 0.455 176.470 176.300 -0.474 0.000 1.033 216 R CA 0.624 56.549 56.100 -0.292 0.000 1.000 216 R CB -0.203 29.850 30.300 -0.411 0.000 0.906 216 R HN 0.278 nan 8.270 nan 0.000 0.462 217 Y N -0.204 120.096 120.300 0.000 0.000 2.487 217 Y HA 0.267 4.817 4.550 -0.000 0.000 0.337 217 Y C -0.112 175.787 175.900 -0.002 0.000 1.076 217 Y CA -1.483 56.616 58.100 -0.001 0.000 1.115 217 Y CB 1.077 39.536 38.460 -0.002 0.000 1.235 217 Y HN -0.174 nan 8.280 nan 0.000 0.468 218 L N 3.464 124.771 121.223 0.140 0.000 2.410 218 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 218 L C -0.532 176.388 176.870 0.083 0.000 1.144 218 L CA 0.059 54.945 54.840 0.077 0.000 0.863 218 L CB 0.130 42.221 42.059 0.055 0.000 1.140 218 L HN 0.511 nan 8.230 nan 0.000 0.463 219 Q N 3.815 123.647 119.800 0.053 0.000 2.235 219 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 219 Q C -0.385 175.629 176.000 0.023 0.000 0.951 219 Q CA -0.639 55.188 55.803 0.041 0.000 0.890 219 Q CB 1.646 30.406 28.738 0.036 0.000 1.279 219 Q HN 0.753 nan 8.270 nan 0.000 0.444 220 A N 1.360 124.189 122.820 0.015 0.000 2.484 220 A HA 0.123 4.443 4.320 -0.000 0.000 0.268 220 A C -0.042 177.545 177.584 0.004 0.000 1.114 220 A CA -0.245 51.795 52.037 0.005 0.000 0.780 220 A CB -0.139 18.861 19.000 -0.000 0.000 1.061 220 A HN 0.724 nan 8.150 nan 0.000 0.505 221 C N 3.942 123.243 119.300 0.002 0.000 2.256 221 C HA 0.661 5.121 4.460 -0.000 0.000 0.333 221 C C 1.255 176.245 174.990 0.000 0.000 1.183 221 C CA 1.116 60.135 59.018 0.002 0.000 1.692 221 C CB -1.371 26.370 27.740 0.002 0.000 2.274 221 C HN 1.715 nan 8.230 nan 0.000 0.509 222 G N 4.297 113.097 108.800 0.001 0.000 2.715 222 G HA2 0.091 4.051 3.960 -0.000 0.000 0.221 222 G HA3 0.091 4.051 3.960 -0.000 0.000 0.221 222 G C 0.234 175.133 174.900 -0.002 0.000 1.204 222 G CA 0.021 45.121 45.100 -0.000 0.000 1.063 222 G HN 1.351 nan 8.290 nan 0.000 0.586 223 G N 0.519 109.317 108.800 -0.003 0.000 5.001 223 G HA2 0.566 4.526 3.960 -0.000 0.000 0.304 223 G HA3 0.566 4.526 3.960 -0.000 0.000 0.304 223 G C -0.465 174.431 174.900 -0.007 0.000 1.400 223 G CA 0.171 45.267 45.100 -0.005 0.000 1.029 223 G HN 0.439 nan 8.290 nan 0.000 0.584 224 E N 0.943 121.138 120.200 -0.009 0.000 2.199 224 E HA 0.209 4.559 4.350 -0.000 0.000 0.265 224 E C -0.574 176.017 176.600 -0.016 0.000 0.882 224 E CA -0.663 55.730 56.400 -0.012 0.000 0.759 224 E CB 2.523 32.217 29.700 -0.010 0.000 1.148 224 E HN 0.277 nan 8.360 nan 0.000 0.412 225 K N 2.950 123.336 120.400 -0.022 0.000 2.368 225 K HA 0.049 4.369 4.320 -0.000 0.000 0.282 225 K C 0.665 177.247 176.600 -0.029 0.000 1.035 225 K CA -0.049 56.221 56.287 -0.028 0.000 0.973 225 K CB 0.580 33.057 32.500 -0.039 0.000 0.957 225 K HN 0.301 nan 8.250 nan 0.000 0.474 226 L N 4.184 125.393 121.223 -0.024 0.000 2.435 226 L HA 0.208 4.548 4.340 -0.000 0.000 0.195 226 L C -0.254 176.603 176.870 -0.021 0.000 1.072 226 L CA 0.784 55.612 54.840 -0.021 0.000 0.833 226 L CB 0.002 42.056 42.059 -0.008 0.000 1.081 226 L HN 0.551 nan 8.230 nan 0.000 0.485 227 N N 0.933 119.627 118.700 -0.010 0.000 2.458 227 N HA 0.126 4.866 4.740 -0.000 0.000 0.270 227 N C 0.614 176.115 175.510 -0.015 0.000 1.102 227 N CA 0.066 53.123 53.050 0.010 0.000 0.967 227 N CB 1.330 39.832 38.487 0.026 0.000 1.078 227 N HN 0.201 nan 8.380 nan 0.000 0.471 228 R N 1.665 122.162 120.500 -0.005 0.000 2.115 228 R HA 0.020 4.360 4.340 -0.000 0.000 0.230 228 R C -0.392 175.720 176.300 -0.314 0.000 1.111 228 R CA 1.215 57.221 56.100 -0.156 0.000 0.976 228 R CB 0.162 30.395 30.300 -0.112 0.000 0.870 228 R HN 0.378 nan 8.270 nan 0.000 0.445 229 F N 0.496 120.413 119.950 -0.056 0.000 2.477 229 F HA 0.339 4.866 4.527 -0.000 0.000 0.335 229 F C 0.881 176.645 175.800 -0.060 0.000 1.130 229 F CA -1.204 56.760 58.000 -0.060 0.000 0.948 229 F CB 1.688 40.647 39.000 -0.068 0.000 1.154 229 F HN -0.096 nan 8.300 nan 0.000 0.439 230 R N -0.214 120.333 120.500 0.078 0.000 2.159 230 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 230 R C 0.103 176.407 176.300 0.006 0.000 1.131 230 R CA 1.728 57.844 56.100 0.027 0.000 0.982 230 R CB -0.259 30.041 30.300 0.001 0.000 0.868 230 R HN 0.388 nan 8.270 nan 0.000 0.453 231 D N 0.695 121.105 120.400 0.017 0.000 2.355 231 D HA 0.116 4.756 4.640 -0.000 0.000 0.218 231 D C 0.319 176.568 176.300 -0.084 0.000 1.004 231 D CA 0.721 54.693 54.000 -0.046 0.000 0.880 231 D CB 0.242 41.017 40.800 -0.041 0.000 0.911 231 D HN 0.281 nan 8.370 nan 0.000 0.528 232 I N 1.715 122.260 120.570 -0.042 0.000 2.460 232 I HA 0.129 4.299 4.170 -0.000 0.000 0.277 232 I C 0.184 176.279 176.117 -0.038 0.000 1.057 232 I CA -0.404 60.853 61.300 -0.072 0.000 1.179 232 I CB 0.732 38.664 38.000 -0.113 0.000 1.329 232 I HN -0.306 nan 8.210 nan 0.000 0.478 233 Q N 3.087 122.826 119.800 -0.102 0.000 2.166 233 Q HA 0.434 4.774 4.340 -0.000 0.000 0.226 233 Q C -0.643 175.429 176.000 0.120 0.000 0.989 233 Q CA -0.651 55.123 55.803 -0.049 0.000 0.966 233 Q CB 2.675 31.253 28.738 -0.268 0.000 1.173 233 Q HN 0.596 nan 8.270 nan 0.000 0.509 234 C N 1.412 120.848 119.300 0.227 0.000 2.281 234 C HA 0.441 4.901 4.460 -0.000 0.000 0.323 234 C C -0.161 174.962 174.990 0.221 0.000 1.270 234 C CA -0.529 58.603 59.018 0.191 0.000 1.559 234 C CB -0.071 27.721 27.740 0.087 0.000 2.239 234 C HN 0.696 nan 8.230 nan 0.000 0.488 235 R N 3.971 124.533 120.500 0.102 0.000 2.484 235 R HA 0.097 4.437 4.340 -0.000 0.000 0.293 235 R C 1.609 177.854 176.300 -0.093 0.000 1.023 235 R CA 0.561 56.575 56.100 -0.143 0.000 1.037 235 R CB 0.052 30.279 30.300 -0.123 0.000 0.951 235 R HN 0.883 nan 8.270 nan 0.000 0.418 236 R N 2.688 123.106 120.500 -0.138 0.000 2.092 236 R HA -0.181 4.159 4.340 -0.000 0.000 0.231 236 R C 0.981 177.255 176.300 -0.042 0.000 1.119 236 R CA 1.620 57.681 56.100 -0.065 0.000 0.970 236 R CB 0.147 30.405 30.300 -0.070 0.000 0.864 236 R HN 0.653 nan 8.270 nan 0.000 0.440 237 Q N -0.306 119.456 119.800 -0.063 0.000 2.124 237 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 237 Q C 1.765 177.772 176.000 0.012 0.000 0.977 237 Q CA 2.278 58.061 55.803 -0.033 0.000 0.850 237 Q CB -0.153 28.554 28.738 -0.052 0.000 0.901 237 Q HN 0.522 nan 8.270 nan 0.000 0.429 238 T N -3.043 111.527 114.554 0.026 0.000 3.145 238 T HA 0.616 4.966 4.350 -0.000 0.000 0.255 238 T C 0.572 175.347 174.700 0.125 0.000 1.039 238 T CA -0.003 62.162 62.100 0.108 0.000 0.928 238 T CB 0.031 68.951 68.868 0.087 0.000 1.029 238 T HN 0.205 nan 8.240 nan 0.000 0.554 239 A N 0.828 123.678 122.820 0.049 0.000 2.466 239 A HA 0.530 4.850 4.320 -0.000 0.000 0.238 239 A C 1.435 179.004 177.584 -0.025 0.000 1.074 239 A CA -0.385 51.644 52.037 -0.013 0.000 0.774 239 A CB 0.335 19.329 19.000 -0.010 0.000 1.015 239 A HN 0.236 nan 8.150 nan 0.000 0.498 240 V N 1.627 121.428 119.914 -0.189 0.000 2.575 240 V HA 0.104 4.224 4.120 -0.000 0.000 0.242 240 V C 1.094 177.136 176.094 -0.087 0.000 1.045 240 V CA 1.400 63.533 62.300 -0.278 0.000 1.065 240 V CB -0.640 30.891 31.823 -0.487 0.000 0.717 240 V HN 0.823 nan 8.190 nan 0.000 0.467 241 R N -1.518 118.934 120.500 -0.080 0.000 2.740 241 R HA 0.626 4.966 4.340 -0.000 0.000 0.273 241 R C 0.416 176.697 176.300 -0.032 0.000 0.998 241 R CA 0.060 56.135 56.100 -0.042 0.000 0.900 241 R CB 1.683 31.952 30.300 -0.052 0.000 1.223 241 R HN 0.083 nan 8.270 nan 0.000 0.466 242 A N 0.873 123.683 122.820 -0.016 0.000 2.216 242 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 242 A C 0.611 178.186 177.584 -0.014 0.000 1.160 242 A CA 1.490 53.521 52.037 -0.010 0.000 0.725 242 A CB -0.301 18.697 19.000 -0.003 0.000 0.784 242 A HN 0.748 nan 8.150 nan 0.000 0.472 243 D N -1.311 119.076 120.400 -0.023 0.000 2.538 243 D HA 0.349 4.989 4.640 -0.000 0.000 0.231 243 D C -0.135 176.141 176.300 -0.040 0.000 1.229 243 D CA -0.088 53.897 54.000 -0.025 0.000 0.828 243 D CB -0.274 40.513 40.800 -0.022 0.000 1.035 243 D HN 0.323 nan 8.370 nan 0.000 0.495 244 L N -0.086 121.110 121.223 -0.046 0.000 2.409 244 L HA 0.379 4.719 4.340 -0.000 0.000 0.262 244 L C -0.502 176.338 176.870 -0.049 0.000 0.992 244 L CA -0.976 53.828 54.840 -0.059 0.000 0.817 244 L CB 2.433 44.447 42.059 -0.075 0.000 1.350 244 L HN -0.109 nan 8.230 nan 0.000 0.411 245 N N 2.312 120.983 118.700 -0.047 0.000 2.678 245 N HA 0.631 5.371 4.740 -0.000 0.000 0.231 245 N C -1.413 174.070 175.510 -0.044 0.000 1.038 245 N CA 0.036 53.070 53.050 -0.026 0.000 0.932 245 N CB 1.159 39.643 38.487 -0.006 0.000 1.176 245 N HN 0.746 nan 8.380 nan 0.000 0.511 246 A N 3.069 125.852 122.820 -0.062 0.000 2.555 246 A HA 0.558 4.878 4.320 -0.000 0.000 0.297 246 A C -1.424 176.081 177.584 -0.133 0.000 1.060 246 A CA -0.866 51.112 52.037 -0.099 0.000 0.710 246 A CB 0.920 19.838 19.000 -0.137 0.000 1.282 246 A HN 0.638 nan 8.150 nan 0.000 0.399 247 N N -0.081 118.539 118.700 -0.135 0.000 2.229 247 N HA 0.601 5.341 4.740 -0.000 0.000 0.298 247 N C -1.644 173.775 175.510 -0.151 0.000 1.114 247 N CA -0.457 52.517 53.050 -0.126 0.000 0.776 247 N CB 1.248 39.720 38.487 -0.025 0.000 1.501 247 N HN 0.559 nan 8.380 nan 0.000 0.474 248 Y N 1.118 121.409 120.300 -0.015 0.000 2.377 248 Y HA 0.384 4.934 4.550 -0.000 0.000 0.330 248 Y C 0.211 176.103 175.900 -0.013 0.000 1.108 248 Y CA 0.007 58.097 58.100 -0.016 0.000 1.308 248 Y CB 0.396 38.844 38.460 -0.020 0.000 1.216 248 Y HN 0.222 nan 8.280 nan 0.000 0.518 249 I N 3.192 123.854 120.570 0.154 0.000 2.646 249 I HA 0.390 4.560 4.170 -0.000 0.000 0.299 249 I C -0.771 175.389 176.117 0.071 0.000 1.036 249 I CA -0.972 60.379 61.300 0.086 0.000 1.074 249 I CB 2.331 40.362 38.000 0.051 0.000 1.258 249 I HN 0.461 nan 8.210 nan 0.000 0.430 250 Q N 4.897 124.723 119.800 0.044 0.000 2.309 250 Q HA 0.460 4.800 4.340 -0.000 0.000 0.254 250 Q C -2.144 173.866 176.000 0.017 0.000 0.938 250 Q CA -0.417 55.402 55.803 0.026 0.000 0.789 250 Q CB 2.442 31.186 28.738 0.011 0.000 1.313 250 Q HN 0.503 nan 8.270 nan 0.000 0.438 251 V N 4.394 124.318 119.914 0.016 0.000 2.350 251 V HA 0.612 4.732 4.120 -0.000 0.000 0.285 251 V C 0.968 177.067 176.094 0.009 0.000 1.014 251 V CA 0.537 62.844 62.300 0.012 0.000 0.831 251 V CB 0.593 32.424 31.823 0.015 0.000 1.000 251 V HN 1.078 nan 8.190 nan 0.000 0.433 252 G N 5.185 113.987 108.800 0.005 0.000 2.620 252 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.315 252 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.315 252 G C 0.983 175.884 174.900 0.001 0.000 1.179 252 G CA 0.904 46.005 45.100 0.002 0.000 0.971 252 G HN 0.587 nan 8.290 nan 0.000 0.544 253 N N 1.174 119.876 118.700 0.003 0.000 2.325 253 N HA 0.087 4.827 4.740 -0.000 0.000 0.182 253 N C 0.257 175.770 175.510 0.006 0.000 1.088 253 N CA 0.990 54.041 53.050 0.002 0.000 0.879 253 N CB 0.167 38.656 38.487 0.002 0.000 0.983 253 N HN 0.520 nan 8.380 nan 0.000 0.471 254 T N 1.672 116.231 114.554 0.010 0.000 2.728 254 T HA 0.336 4.686 4.350 -0.000 0.000 0.296 254 T C 0.154 174.866 174.700 0.020 0.000 0.940 254 T CA -0.216 61.893 62.100 0.015 0.000 1.013 254 T CB 1.088 69.966 68.868 0.017 0.000 0.912 254 T HN 0.002 nan 8.240 nan 0.000 0.484 255 R N 2.536 123.050 120.500 0.023 0.000 2.295 255 R HA 0.616 4.956 4.340 -0.000 0.000 0.324 255 R C 0.426 176.756 176.300 0.051 0.000 0.968 255 R CA -0.607 55.514 56.100 0.036 0.000 0.837 255 R CB 1.249 31.564 30.300 0.025 0.000 1.133 255 R HN 0.809 nan 8.270 nan 0.000 0.450 256 T N -0.819 113.775 114.554 0.066 0.000 2.696 256 T HA 0.626 4.976 4.350 -0.000 0.000 0.291 256 T C -0.291 174.450 174.700 0.068 0.000 1.095 256 T CA -0.792 61.342 62.100 0.056 0.000 1.026 256 T CB 1.205 70.094 68.868 0.035 0.000 1.390 256 T HN 0.298 nan 8.240 nan 0.000 0.513 257 I N 0.658 121.242 120.570 0.024 0.000 2.498 257 I HA 0.649 4.819 4.170 -0.000 0.000 0.290 257 I C -0.441 175.663 176.117 -0.023 0.000 1.032 257 I CA -1.179 60.102 61.300 -0.031 0.000 1.073 257 I CB 1.948 39.887 38.000 -0.102 0.000 1.251 257 I HN 1.012 nan 8.210 nan 0.000 0.426 258 A N 5.625 128.428 122.820 -0.028 0.000 2.331 258 A HA 0.843 5.163 4.320 -0.000 0.000 0.320 258 A C -0.600 176.973 177.584 -0.019 0.000 1.138 258 A CA -0.459 51.573 52.037 -0.008 0.000 0.790 258 A CB 1.059 20.058 19.000 -0.002 0.000 1.206 258 A HN 0.907 nan 8.150 nan 0.000 0.470 259 C N 1.219 120.525 119.300 0.010 0.000 3.236 259 C HA 0.836 5.296 4.460 -0.000 0.000 0.312 259 C C -0.254 174.735 174.990 -0.003 0.000 1.374 259 C CA -0.852 58.156 59.018 -0.017 0.000 1.455 259 C CB 0.900 28.616 27.740 -0.040 0.000 1.834 259 C HN 1.118 nan 8.230 nan 0.000 0.460 260 Q N 0.418 120.197 119.800 -0.035 0.000 2.396 260 Q HA 0.325 4.665 4.340 -0.000 0.000 0.221 260 Q C -1.005 174.905 176.000 -0.150 0.000 1.025 260 Q CA -0.236 55.568 55.803 0.002 0.000 0.946 260 Q CB 0.447 29.218 28.738 0.055 0.000 1.224 260 Q HN 0.769 nan 8.270 nan 0.000 0.539 261 Y N 2.566 122.769 120.300 -0.162 0.000 2.496 261 Y HA 0.147 4.697 4.550 -0.000 0.000 0.334 261 Y C -2.039 173.630 175.900 -0.386 0.000 1.080 261 Y CA -1.965 55.934 58.100 -0.335 0.000 1.355 261 Y CB 0.608 39.065 38.460 -0.005 0.000 1.193 261 Y HN 0.527 nan 8.280 nan 0.000 0.523 262 P HA -0.004 nan 4.420 nan 0.000 0.268 262 P C -0.643 176.555 177.300 -0.170 0.000 1.205 262 P CA 0.238 63.064 63.100 -0.456 0.000 0.771 262 P CB 0.993 32.145 31.700 -0.913 0.000 0.858 263 L N 2.566 123.704 121.223 -0.142 0.000 2.453 263 L HA 0.084 4.424 4.340 -0.000 0.000 0.261 263 L C 2.366 179.182 176.870 -0.090 0.000 1.179 263 L CA -0.496 54.294 54.840 -0.084 0.000 0.813 263 L CB -0.140 41.871 42.059 -0.080 0.000 1.110 263 L HN 0.383 nan 8.230 nan 0.000 0.466 264 Q N 0.942 120.718 119.800 -0.040 0.000 2.156 264 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 264 Q C 2.094 178.084 176.000 -0.016 0.000 0.995 264 Q CA 2.308 58.105 55.803 -0.011 0.000 0.877 264 Q CB -0.278 28.475 28.738 0.024 0.000 0.920 264 Q HN 0.910 nan 8.270 nan 0.000 0.416 265 S N -0.315 115.371 115.700 -0.023 0.000 2.555 265 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 265 S C 1.417 175.996 174.600 -0.034 0.000 0.978 265 S CA 0.586 58.779 58.200 -0.012 0.000 0.934 265 S CB -0.025 63.167 63.200 -0.014 0.000 0.766 265 S HN 0.369 nan 8.310 nan 0.000 0.533 266 Q N 0.098 119.845 119.800 -0.087 0.000 2.282 266 Q HA 0.384 4.724 4.340 -0.000 0.000 0.206 266 Q C 1.488 177.385 176.000 -0.173 0.000 0.878 266 Q CA -0.154 55.578 55.803 -0.117 0.000 0.944 266 Q CB -0.092 28.554 28.738 -0.154 0.000 1.100 266 Q HN 0.491 nan 8.270 nan 0.000 0.509 267 L N 0.622 121.728 121.223 -0.195 0.000 2.131 267 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 267 L C 2.371 179.157 176.870 -0.140 0.000 1.092 267 L CA 1.347 55.975 54.840 -0.353 0.000 0.759 267 L CB -0.187 41.636 42.059 -0.394 0.000 0.903 267 L HN 0.347 nan 8.230 nan 0.000 0.435 268 E N -0.135 120.105 120.200 0.067 0.000 2.072 268 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 268 E C 2.203 178.863 176.600 0.099 0.000 0.985 268 E CA 1.405 57.917 56.400 0.186 0.000 0.801 268 E CB 0.165 29.966 29.700 0.169 0.000 0.750 268 E HN 0.359 nan 8.360 nan 0.000 0.452 269 S N -0.370 115.340 115.700 0.016 0.000 2.383 269 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 269 S C 1.686 176.246 174.600 -0.066 0.000 1.026 269 S CA 1.305 59.496 58.200 -0.016 0.000 0.981 269 S CB -0.439 62.742 63.200 -0.032 0.000 0.818 269 S HN 0.422 nan 8.310 nan 0.000 0.472 270 H N 0.687 119.600 119.070 -0.262 0.000 2.321 270 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 270 H C 1.614 176.731 175.328 -0.351 0.000 1.087 270 H CA 1.705 57.504 56.048 -0.416 0.000 1.319 270 H CB -0.342 28.979 29.762 -0.735 0.000 1.379 270 H HN 0.333 nan 8.280 nan 0.000 0.501 271 F N 0.398 120.281 119.950 -0.112 0.000 2.216 271 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 271 F C 2.595 178.352 175.800 -0.072 0.000 1.085 271 F CA 1.074 59.026 58.000 -0.080 0.000 1.326 271 F CB -0.327 38.668 39.000 -0.007 0.000 1.027 271 F HN 0.096 nan 8.300 nan 0.000 0.497 272 R N -0.361 120.198 120.500 0.098 0.000 2.092 272 R HA -0.187 4.153 4.340 -0.000 0.000 0.231 272 R C 2.291 178.579 176.300 -0.020 0.000 1.119 272 R CA 1.609 57.737 56.100 0.046 0.000 0.970 272 R CB -0.502 29.816 30.300 0.030 0.000 0.864 272 R HN 0.340 nan 8.270 nan 0.000 0.440 273 M N 0.864 120.403 119.600 -0.101 0.000 2.086 273 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 273 M C 1.870 178.093 176.300 -0.129 0.000 1.067 273 M CA 1.722 56.937 55.300 -0.141 0.000 1.116 273 M CB -0.033 32.422 32.600 -0.241 0.000 1.348 273 M HN 0.110 nan 8.290 nan 0.000 0.407 274 L N 0.198 121.321 121.223 -0.168 0.000 2.083 274 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 274 L C 2.807 179.682 176.870 0.009 0.000 1.083 274 L CA 1.236 56.025 54.840 -0.085 0.000 0.752 274 L CB -1.169 40.862 42.059 -0.045 0.000 0.899 274 L HN 0.461 nan 8.230 nan 0.000 0.433 275 A N 0.141 122.986 122.820 0.042 0.000 1.872 275 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 275 A C 2.146 179.740 177.584 0.016 0.000 1.187 275 A CA 1.327 53.396 52.037 0.053 0.000 0.614 275 A CB -0.367 18.675 19.000 0.070 0.000 0.826 275 A HN 0.407 nan 8.150 nan 0.000 0.442 276 E N -0.367 119.834 120.200 0.001 0.000 2.150 276 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 276 E C 1.699 178.283 176.600 -0.027 0.000 0.985 276 E CA 1.031 57.425 56.400 -0.010 0.000 0.814 276 E CB -0.193 29.506 29.700 -0.002 0.000 0.752 276 E HN 0.654 nan 8.360 nan 0.000 0.466 277 N N 1.028 119.712 118.700 -0.026 0.000 2.520 277 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 277 N C -0.352 175.114 175.510 -0.074 0.000 1.068 277 N CA 0.331 53.364 53.050 -0.027 0.000 0.911 277 N CB 0.155 38.631 38.487 -0.019 0.000 0.961 277 N HN -0.104 nan 8.380 nan 0.000 0.446 278 R N 0.126 120.571 120.500 -0.092 0.000 3.264 278 R HA -0.133 4.207 4.340 -0.000 0.000 0.251 278 R C -0.831 175.439 176.300 -0.051 0.000 0.971 278 R CA 0.776 56.771 56.100 -0.175 0.000 0.658 278 R CB -3.313 26.645 30.300 -0.570 0.000 1.095 278 R HN 0.255 nan 8.270 nan 0.000 0.443 279 T N 2.388 116.963 114.554 0.035 0.000 2.792 279 T HA 0.072 4.422 4.350 -0.000 0.000 0.286 279 T C -0.469 174.306 174.700 0.125 0.000 0.970 279 T CA -0.623 61.513 62.100 0.060 0.000 1.187 279 T CB 0.918 69.812 68.868 0.043 0.000 0.915 279 T HN 0.224 nan 8.240 nan 0.000 0.529 280 P HA 0.099 nan 4.420 nan 0.000 0.222 280 P C 0.319 177.678 177.300 0.097 0.000 1.153 280 P CA 0.594 63.781 63.100 0.146 0.000 0.798 280 P CB 0.536 32.312 31.700 0.128 0.000 0.796 281 V N -0.200 119.756 119.914 0.069 0.000 2.924 281 V HA 0.396 4.516 4.120 -0.000 0.000 0.300 281 V C -1.850 174.260 176.094 0.027 0.000 1.227 281 V CA -1.025 61.305 62.300 0.050 0.000 0.954 281 V CB 2.333 34.181 31.823 0.042 0.000 1.055 281 V HN -0.123 nan 8.190 nan 0.000 0.429 282 L N 6.305 127.533 121.223 0.009 0.000 2.298 282 L HA 0.890 5.230 4.340 -0.000 0.000 0.284 282 L C 0.146 176.963 176.870 -0.088 0.000 1.013 282 L CA -0.408 54.412 54.840 -0.033 0.000 0.824 282 L CB 1.508 43.548 42.059 -0.032 0.000 1.221 282 L HN 0.900 nan 8.230 nan 0.000 0.418 283 A N 5.488 128.246 122.820 -0.103 0.000 2.249 283 A HA 0.617 4.937 4.320 -0.000 0.000 0.314 283 A C -0.758 176.666 177.584 -0.267 0.000 1.290 283 A CA -0.416 51.551 52.037 -0.117 0.000 0.893 283 A CB 1.062 20.032 19.000 -0.049 0.000 1.165 283 A HN 0.454 nan 8.150 nan 0.000 0.530 284 V N 4.773 124.493 119.914 -0.323 0.000 2.347 284 V HA 0.206 4.326 4.120 -0.000 0.000 0.280 284 V C 0.551 176.571 176.094 -0.123 0.000 1.021 284 V CA -0.073 61.930 62.300 -0.495 0.000 0.847 284 V CB 1.077 32.417 31.823 -0.805 0.000 0.990 284 V HN 0.858 nan 8.190 nan 0.000 0.444 285 L N 3.855 124.965 121.223 -0.189 0.000 2.741 285 L HA 0.482 4.822 4.340 -0.000 0.000 0.237 285 L C 1.034 177.769 176.870 -0.225 0.000 1.178 285 L CA 0.086 54.787 54.840 -0.232 0.000 0.973 285 L CB 0.152 41.887 42.059 -0.540 0.000 1.255 285 L HN 0.678 nan 8.230 nan 0.000 0.498 286 A N 0.504 123.357 122.820 0.054 0.000 2.301 286 A HA 0.558 4.878 4.320 -0.000 0.000 0.312 286 A C 0.578 178.363 177.584 0.336 0.000 1.182 286 A CA -0.347 51.786 52.037 0.160 0.000 0.826 286 A CB 0.684 19.870 19.000 0.310 0.000 1.134 286 A HN 0.290 nan 8.150 nan 0.000 0.501 287 S N 1.946 117.812 115.700 0.276 0.000 2.614 287 S HA 0.247 4.717 4.470 -0.000 0.000 0.265 287 S C 1.121 175.914 174.600 0.322 0.000 1.303 287 S CA 0.164 58.544 58.200 0.301 0.000 1.000 287 S CB 0.948 64.294 63.200 0.244 0.000 0.935 287 S HN 0.684 nan 8.310 nan 0.000 0.551 288 S N 1.614 117.492 115.700 0.297 0.000 2.387 288 S HA -0.134 4.336 4.470 -0.000 0.000 0.230 288 S C 2.114 176.802 174.600 0.146 0.000 1.035 288 S CA 1.670 60.020 58.200 0.250 0.000 1.014 288 S CB -0.809 62.513 63.200 0.203 0.000 0.836 288 S HN 0.812 nan 8.310 nan 0.000 0.466 289 S N 1.791 117.569 115.700 0.130 0.000 2.383 289 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 289 S C 1.751 176.398 174.600 0.080 0.000 1.026 289 S CA 0.952 59.202 58.200 0.084 0.000 0.981 289 S CB -0.331 62.924 63.200 0.092 0.000 0.818 289 S HN 0.585 nan 8.310 nan 0.000 0.472 290 E N 1.155 121.449 120.200 0.156 0.000 2.047 290 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 290 E C 2.004 178.684 176.600 0.132 0.000 0.987 290 E CA 0.939 57.476 56.400 0.228 0.000 0.799 290 E CB -0.315 29.549 29.700 0.273 0.000 0.752 290 E HN 0.441 nan 8.360 nan 0.000 0.449 291 I N 1.119 121.747 120.570 0.097 0.000 2.264 291 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 291 I C 2.303 178.402 176.117 -0.030 0.000 1.111 291 I CA 0.975 62.284 61.300 0.015 0.000 1.382 291 I CB -0.189 37.853 38.000 0.070 0.000 1.060 291 I HN 0.087 nan 8.210 nan 0.000 0.418 292 A N -0.004 122.801 122.820 -0.025 0.000 2.206 292 A HA -0.074 4.246 4.320 -0.000 0.000 0.211 292 A C 1.114 178.623 177.584 -0.124 0.000 1.158 292 A CA 0.349 52.352 52.037 -0.057 0.000 0.761 292 A CB -0.517 18.464 19.000 -0.032 0.000 0.801 292 A HN 0.382 nan 8.150 nan 0.000 0.473 293 N N 0.965 119.534 118.700 -0.218 0.000 2.439 293 N HA 0.083 4.823 4.740 -0.000 0.000 0.243 293 N C 0.669 175.960 175.510 -0.365 0.000 1.088 293 N CA -0.000 52.804 53.050 -0.410 0.000 0.940 293 N CB 0.462 38.433 38.487 -0.859 0.000 1.180 293 N HN 0.446 nan 8.380 nan 0.000 0.505 294 Q N 2.328 121.996 119.800 -0.219 0.000 2.248 294 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 294 Q C 1.132 177.063 176.000 -0.115 0.000 0.984 294 Q CA 1.296 57.018 55.803 -0.135 0.000 0.875 294 Q CB 0.147 28.830 28.738 -0.091 0.000 0.910 294 Q HN 0.592 nan 8.270 nan 0.000 0.433 295 R N -0.361 120.034 120.500 -0.174 0.000 2.159 295 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 295 R C 1.587 177.983 176.300 0.161 0.000 1.131 295 R CA 0.950 57.029 56.100 -0.035 0.000 0.982 295 R CB -0.108 30.181 30.300 -0.019 0.000 0.868 295 R HN 0.199 nan 8.270 nan 0.000 0.453 296 F N 0.045 119.947 119.950 -0.080 0.000 2.710 296 F HA 0.236 4.763 4.527 -0.000 0.000 0.298 296 F C 1.649 177.357 175.800 -0.154 0.000 1.137 296 F CA 0.310 58.242 58.000 -0.114 0.000 1.444 296 F CB -0.831 38.108 39.000 -0.102 0.000 1.111 296 F HN 0.180 nan 8.300 nan 0.000 0.580 297 G N 1.555 110.383 108.800 0.047 0.000 2.323 297 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 297 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 297 G C 0.204 175.062 174.900 -0.070 0.000 1.040 297 G CA 0.015 45.100 45.100 -0.024 0.000 0.942 297 G HN 0.283 nan 8.290 nan 0.000 0.506 298 M N 1.709 121.229 119.600 -0.132 0.000 2.152 298 M HA 0.234 4.714 4.480 -0.000 0.000 0.354 298 M C -1.949 174.290 176.300 -0.101 0.000 1.173 298 M CA -1.699 53.382 55.300 -0.365 0.000 1.110 298 M CB 1.278 33.394 32.600 -0.806 0.000 1.366 298 M HN 0.036 nan 8.290 nan 0.000 0.415 299 P HA -0.039 nan 4.420 nan 0.000 0.264 299 P C -0.588 176.912 177.300 0.333 0.000 1.193 299 P CA 0.075 63.303 63.100 0.214 0.000 0.763 299 P CB 0.612 32.436 31.700 0.206 0.000 0.810 300 D N 2.960 123.438 120.400 0.128 0.000 2.688 300 D HA -0.052 4.588 4.640 -0.000 0.000 0.228 300 D C 0.954 177.189 176.300 -0.108 0.000 1.116 300 D CA -0.467 53.484 54.000 -0.083 0.000 1.023 300 D CB -0.884 39.822 40.800 -0.156 0.000 1.100 300 D HN 0.341 nan 8.370 nan 0.000 0.487 301 Y N 0.372 120.691 120.300 0.031 0.000 2.583 301 Y HA 0.057 4.607 4.550 0.000 0.000 0.293 301 Y C 0.773 176.818 175.900 0.243 0.000 1.157 301 Y CA 0.020 58.214 58.100 0.156 0.000 1.315 301 Y CB -0.864 37.640 38.460 0.074 0.000 1.021 301 Y HN 0.135 nan 8.280 nan 0.000 0.536 302 F N -1.399 118.255 119.950 -0.493 0.000 2.706 302 F HA 0.516 5.043 4.527 -0.000 0.000 0.313 302 F C 1.180 176.718 175.800 -0.437 0.000 1.096 302 F CA -0.935 56.794 58.000 -0.452 0.000 1.219 302 F CB -0.032 38.525 39.000 -0.739 0.000 1.051 302 F HN -0.225 nan 8.300 nan 0.000 0.568 303 R N 0.312 120.369 120.500 -0.738 0.000 2.472 303 R HA 0.362 4.702 4.340 -0.000 0.000 0.279 303 R C -0.157 176.021 176.300 -0.204 0.000 0.953 303 R CA 0.085 55.832 56.100 -0.588 0.000 1.088 303 R CB 0.416 30.293 30.300 -0.706 0.000 1.197 303 R HN 0.367 nan 8.270 nan 0.000 0.536 304 Q N -0.960 118.775 119.800 -0.108 0.000 2.605 304 Q HA 0.474 4.814 4.340 -0.000 0.000 0.296 304 Q C -0.917 175.113 176.000 0.050 0.000 1.056 304 Q CA -0.848 54.950 55.803 -0.009 0.000 0.778 304 Q CB 2.567 31.310 28.738 0.009 0.000 1.497 304 Q HN -0.049 nan 8.270 nan 0.000 0.443 305 S N -0.661 115.066 115.700 0.044 0.000 2.593 305 S HA 0.917 5.387 4.470 -0.000 0.000 0.297 305 S C -0.492 174.119 174.600 0.018 0.000 1.112 305 S CA -0.473 57.749 58.200 0.037 0.000 1.043 305 S CB 1.589 64.797 63.200 0.014 0.000 1.054 305 S HN 0.718 nan 8.310 nan 0.000 0.516 306 G N 0.469 109.247 108.800 -0.036 0.000 2.550 306 G HA2 0.578 4.538 3.960 -0.000 0.000 0.293 306 G HA3 0.578 4.538 3.960 -0.000 0.000 0.293 306 G C -1.714 172.894 174.900 -0.487 0.000 1.402 306 G CA -0.625 44.326 45.100 -0.249 0.000 0.784 306 G HN 0.598 nan 8.290 nan 0.000 0.482 307 T N 0.215 114.324 114.554 -0.741 0.000 2.848 307 T HA 0.598 4.947 4.350 -0.000 0.000 0.285 307 T C -1.690 172.540 174.700 -0.783 0.000 0.995 307 T CA -0.192 61.572 62.100 -0.559 0.000 0.970 307 T CB 1.283 69.990 68.868 -0.267 0.000 0.976 307 T HN 0.399 nan 8.240 nan 0.000 0.441 308 Y N 1.663 121.976 120.300 0.022 0.000 2.445 308 Y HA 0.528 5.078 4.550 -0.000 0.000 0.332 308 Y C 1.104 177.039 175.900 0.057 0.000 1.037 308 Y CA -0.416 57.729 58.100 0.075 0.000 1.296 308 Y CB 1.162 39.729 38.460 0.178 0.000 1.099 308 Y HN 1.056 nan 8.280 nan 0.000 0.496 309 G N 1.709 110.577 108.800 0.113 0.000 2.602 309 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.310 309 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.310 309 G C 1.225 176.155 174.900 0.049 0.000 1.183 309 G CA 0.880 46.027 45.100 0.079 0.000 0.979 309 G HN 0.956 nan 8.290 nan 0.000 0.545 310 S N 0.050 115.785 115.700 0.058 0.000 2.556 310 S HA 0.549 5.019 4.470 -0.000 0.000 0.216 310 S C 0.924 175.545 174.600 0.035 0.000 0.970 310 S CA 0.324 58.545 58.200 0.036 0.000 0.912 310 S CB 0.255 63.476 63.200 0.034 0.000 0.790 310 S HN 0.612 nan 8.310 nan 0.000 0.504 311 I N 2.207 122.816 120.570 0.066 0.000 2.385 311 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 311 I C -0.332 175.783 176.117 -0.004 0.000 0.988 311 I CA -0.190 61.139 61.300 0.049 0.000 1.265 311 I CB 1.793 39.859 38.000 0.110 0.000 1.388 311 I HN 0.022 nan 8.210 nan 0.000 0.480 312 T N 6.024 120.548 114.554 -0.051 0.000 2.807 312 T HA 0.549 4.899 4.350 -0.000 0.000 0.279 312 T C -0.490 174.147 174.700 -0.105 0.000 0.993 312 T CA -0.462 61.585 62.100 -0.088 0.000 0.970 312 T CB 1.770 70.600 68.868 -0.065 0.000 0.950 312 T HN 0.455 nan 8.240 nan 0.000 0.441 313 V N 1.399 121.245 119.914 -0.112 0.000 3.102 313 V HA 0.989 5.109 4.120 -0.000 0.000 0.312 313 V C -1.453 174.626 176.094 -0.024 0.000 1.135 313 V CA -1.133 61.098 62.300 -0.115 0.000 1.022 313 V CB 2.307 33.947 31.823 -0.306 0.000 1.056 313 V HN 1.001 nan 8.190 nan 0.000 0.436 314 E N 1.440 121.646 120.200 0.010 0.000 2.352 314 E HA 0.710 5.060 4.350 -0.000 0.000 0.280 314 E C -1.270 175.375 176.600 0.075 0.000 0.930 314 E CA -0.708 55.716 56.400 0.040 0.000 0.765 314 E CB 2.093 31.809 29.700 0.027 0.000 1.219 314 E HN 1.069 nan 8.360 nan 0.000 0.434 315 S N 1.784 117.541 115.700 0.096 0.000 2.566 315 S HA 0.645 5.115 4.470 -0.000 0.000 0.298 315 S C -0.726 173.978 174.600 0.172 0.000 1.083 315 S CA -1.062 57.230 58.200 0.153 0.000 0.978 315 S CB 2.108 65.408 63.200 0.167 0.000 1.073 315 S HN 0.613 nan 8.310 nan 0.000 0.491 316 K N 1.585 122.107 120.400 0.203 0.000 2.397 316 K HA 0.443 4.763 4.320 -0.000 0.000 0.253 316 K C -1.122 175.577 176.600 0.165 0.000 0.932 316 K CA -0.685 55.694 56.287 0.154 0.000 0.795 316 K CB 1.898 34.451 32.500 0.089 0.000 1.159 316 K HN 0.900 nan 8.250 nan 0.000 0.424 317 M N 4.165 123.803 119.600 0.065 0.000 2.211 317 M HA 0.078 4.558 4.480 -0.000 0.000 0.356 317 M C 0.573 176.791 176.300 -0.137 0.000 1.216 317 M CA 0.383 55.531 55.300 -0.252 0.000 1.134 317 M CB 1.164 33.535 32.600 -0.382 0.000 1.564 317 M HN 0.880 nan 8.290 nan 0.000 0.463 318 T N 0.876 115.341 114.554 -0.149 0.000 3.018 318 T HA 0.250 4.600 4.350 -0.000 0.000 0.246 318 T C 0.102 174.756 174.700 -0.077 0.000 1.026 318 T CA 0.155 62.212 62.100 -0.073 0.000 1.081 318 T CB 0.145 68.992 68.868 -0.034 0.000 0.970 318 T HN 0.814 nan 8.240 nan 0.000 0.475 319 Q N -0.518 119.219 119.800 -0.105 0.000 2.848 319 Q HA 0.356 4.696 4.340 -0.000 0.000 0.288 319 Q C -2.194 173.758 176.000 -0.081 0.000 0.907 319 Q CA -1.166 54.593 55.803 -0.074 0.000 0.792 319 Q CB 0.762 29.475 28.738 -0.042 0.000 1.534 319 Q HN 0.255 nan 8.270 nan 0.000 0.419 320 Q N 0.491 120.259 119.800 -0.054 0.000 2.266 320 Q HA 0.752 5.092 4.340 -0.000 0.000 0.261 320 Q C -1.056 174.931 176.000 -0.022 0.000 0.985 320 Q CA -1.006 54.774 55.803 -0.038 0.000 0.873 320 Q CB 2.709 31.430 28.738 -0.028 0.000 1.306 320 Q HN 0.449 nan 8.270 nan 0.000 0.447 321 V N 0.646 120.553 119.914 -0.012 0.000 2.588 321 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 321 V C 0.064 176.153 176.094 -0.008 0.000 1.042 321 V CA -0.861 61.435 62.300 -0.008 0.000 0.877 321 V CB 1.933 33.756 31.823 -0.001 0.000 0.996 321 V HN 0.898 nan 8.190 nan 0.000 0.425 322 G N 2.860 111.653 108.800 -0.012 0.000 2.370 322 G HA2 0.504 4.464 3.960 -0.000 0.000 0.272 322 G HA3 0.504 4.464 3.960 -0.000 0.000 0.272 322 G C 0.340 175.229 174.900 -0.019 0.000 1.208 322 G CA -0.273 44.817 45.100 -0.017 0.000 0.856 322 G HN 0.726 nan 8.290 nan 0.000 0.500 323 L N 1.704 122.910 121.223 -0.028 0.000 2.556 323 L HA 0.420 4.760 4.340 -0.000 0.000 0.226 323 L C 1.242 178.087 176.870 -0.042 0.000 1.089 323 L CA 0.652 55.473 54.840 -0.032 0.000 0.864 323 L CB 0.091 42.127 42.059 -0.038 0.000 1.067 323 L HN 0.834 nan 8.230 nan 0.000 0.477 324 G N -1.126 107.645 108.800 -0.048 0.000 2.316 324 G HA2 0.018 3.978 3.960 -0.000 0.000 0.468 324 G HA3 0.018 3.978 3.960 -0.000 0.000 0.468 324 G C -0.819 174.044 174.900 -0.062 0.000 1.523 324 G CA -0.747 44.323 45.100 -0.050 0.000 0.972 324 G HN -0.044 nan 8.290 nan 0.000 0.667 325 D N -0.748 119.620 120.400 -0.053 0.000 2.792 325 D HA -0.120 4.520 4.640 -0.000 0.000 0.231 325 D C 1.836 178.103 176.300 -0.056 0.000 1.160 325 D CA 3.506 57.473 54.000 -0.055 0.000 0.697 325 D CB -1.127 39.630 40.800 -0.071 0.000 1.070 325 D HN 2.374 nan 8.370 nan 0.000 0.426 326 G N -1.300 107.473 108.800 -0.046 0.000 2.205 326 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 326 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 326 G C 0.449 175.320 174.900 -0.048 0.000 0.980 326 G CA 0.269 45.344 45.100 -0.040 0.000 0.632 326 G HN 0.517 nan 8.290 nan 0.000 0.533 327 I N 1.709 122.237 120.570 -0.070 0.000 2.529 327 I HA 0.427 4.597 4.170 -0.000 0.000 0.284 327 I C 0.560 176.646 176.117 -0.051 0.000 1.082 327 I CA 0.325 61.576 61.300 -0.082 0.000 1.406 327 I CB 0.850 38.762 38.000 -0.146 0.000 1.405 327 I HN 0.025 nan 8.210 nan 0.000 0.548 328 M N 4.798 124.378 119.600 -0.032 0.000 2.464 328 M HA 0.495 4.975 4.480 -0.000 0.000 0.308 328 M C -0.416 175.882 176.300 -0.004 0.000 1.127 328 M CA -0.718 54.571 55.300 -0.017 0.000 0.913 328 M CB 1.931 34.523 32.600 -0.013 0.000 1.689 328 M HN 0.608 nan 8.290 nan 0.000 0.445 329 A N 2.227 125.053 122.820 0.010 0.000 2.252 329 A HA 0.552 4.872 4.320 -0.000 0.000 0.309 329 A C -0.662 176.943 177.584 0.035 0.000 1.285 329 A CA -0.611 51.447 52.037 0.036 0.000 0.900 329 A CB 0.061 19.089 19.000 0.047 0.000 1.157 329 A HN 0.729 nan 8.150 nan 0.000 0.536 330 D N 3.609 124.050 120.400 0.068 0.000 2.277 330 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 330 D C 0.096 176.417 176.300 0.035 0.000 1.134 330 D CA 0.267 54.286 54.000 0.031 0.000 0.863 330 D CB 1.036 41.904 40.800 0.114 0.000 1.143 330 D HN 0.379 nan 8.370 nan 0.000 0.458 331 M N 2.312 121.842 119.600 -0.117 0.000 2.264 331 M HA 0.351 4.831 4.480 -0.000 0.000 0.352 331 M C -0.741 175.435 176.300 -0.206 0.000 1.173 331 M CA -0.449 54.821 55.300 -0.049 0.000 1.075 331 M CB 0.537 33.118 32.600 -0.032 0.000 1.621 331 M HN 0.285 nan 8.290 nan 0.000 0.457 332 Y N -0.326 120.036 120.300 0.103 0.000 2.553 332 Y HA 0.456 5.006 4.550 -0.000 0.000 0.347 332 Y C 0.136 176.089 175.900 0.089 0.000 1.019 332 Y CA -0.768 57.399 58.100 0.111 0.000 1.032 332 Y CB 2.085 40.646 38.460 0.168 0.000 1.284 332 Y HN 0.525 nan 8.280 nan 0.000 0.466 333 T N 4.325 119.021 114.554 0.238 0.000 2.771 333 T HA 0.402 4.752 4.350 -0.000 0.000 0.281 333 T C -1.171 173.637 174.700 0.179 0.000 0.982 333 T CA -0.560 61.638 62.100 0.165 0.000 0.978 333 T CB 0.714 69.645 68.868 0.104 0.000 0.930 333 T HN 0.290 nan 8.240 nan 0.000 0.447 334 L N 3.958 125.280 121.223 0.166 0.000 2.287 334 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 334 L C -0.284 176.660 176.870 0.123 0.000 1.022 334 L CA -0.295 54.644 54.840 0.165 0.000 0.814 334 L CB 1.272 43.456 42.059 0.209 0.000 1.217 334 L HN 0.666 nan 8.230 nan 0.000 0.420 335 T N 6.451 121.057 114.554 0.087 0.000 2.758 335 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 335 T C 0.130 174.846 174.700 0.027 0.000 0.981 335 T CA -0.191 61.944 62.100 0.059 0.000 0.965 335 T CB 1.071 69.966 68.868 0.044 0.000 0.927 335 T HN 0.370 nan 8.240 nan 0.000 0.448 336 I N 3.930 124.519 120.570 0.032 0.000 2.355 336 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 336 I C 0.231 176.353 176.117 0.007 0.000 0.999 336 I CA -0.772 60.523 61.300 -0.009 0.000 1.163 336 I CB 1.272 39.301 38.000 0.049 0.000 1.316 336 I HN 0.321 nan 8.210 nan 0.000 0.454 337 R N 5.080 125.572 120.500 -0.014 0.000 2.445 337 R HA 0.605 4.945 4.340 -0.000 0.000 0.308 337 R C -0.752 175.550 176.300 0.003 0.000 0.961 337 R CA -0.704 55.397 56.100 0.001 0.000 0.862 337 R CB 2.448 32.745 30.300 -0.005 0.000 1.144 337 R HN 0.536 nan 8.270 nan 0.000 0.447 338 E N 1.469 121.679 120.200 0.016 0.000 2.331 338 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 338 E C -1.162 175.449 176.600 0.018 0.000 0.895 338 E CA -0.886 55.527 56.400 0.020 0.000 0.753 338 E CB 2.028 31.747 29.700 0.033 0.000 1.216 338 E HN 0.729 nan 8.360 nan 0.000 0.434 339 A N 1.911 124.740 122.820 0.016 0.000 2.553 339 A HA 0.348 4.668 4.320 -0.000 0.000 0.258 339 A C 1.164 178.757 177.584 0.015 0.000 1.069 339 A CA 1.282 53.327 52.037 0.013 0.000 0.767 339 A CB -0.905 18.103 19.000 0.012 0.000 0.997 339 A HN 1.021 nan 8.150 nan 0.000 0.512 340 G N 1.385 110.193 108.800 0.014 0.000 2.184 340 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 340 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 340 G C 0.181 175.092 174.900 0.017 0.000 0.975 340 G CA 0.683 45.791 45.100 0.014 0.000 0.642 340 G HN 0.884 nan 8.290 nan 0.000 0.536 341 Q N -0.221 119.591 119.800 0.020 0.000 2.333 341 Q HA 0.615 4.955 4.340 -0.000 0.000 0.266 341 Q C 0.340 176.357 176.000 0.027 0.000 1.053 341 Q CA -0.678 55.140 55.803 0.024 0.000 0.890 341 Q CB 0.986 29.741 28.738 0.027 0.000 1.337 341 Q HN 0.417 nan 8.270 nan 0.000 0.474 342 K N 0.331 120.751 120.400 0.034 0.000 2.219 342 K HA 0.286 4.606 4.320 -0.000 0.000 0.258 342 K C -0.212 176.415 176.600 0.044 0.000 1.008 342 K CA 0.024 56.335 56.287 0.040 0.000 0.928 342 K CB 0.371 32.902 32.500 0.052 0.000 0.983 342 K HN 0.331 nan 8.250 nan 0.000 0.484 343 T N 2.718 117.299 114.554 0.044 0.000 2.817 343 T HA 0.307 4.657 4.350 -0.000 0.000 0.293 343 T C -0.131 174.609 174.700 0.067 0.000 0.964 343 T CA -0.361 61.766 62.100 0.045 0.000 1.085 343 T CB 0.245 69.133 68.868 0.033 0.000 0.921 343 T HN 0.213 nan 8.240 nan 0.000 0.502 344 I N 2.594 123.212 120.570 0.080 0.000 2.530 344 I HA 0.388 4.558 4.170 -0.000 0.000 0.297 344 I C 0.250 176.432 176.117 0.108 0.000 1.011 344 I CA -0.707 60.664 61.300 0.118 0.000 1.107 344 I CB 2.031 40.108 38.000 0.129 0.000 1.285 344 I HN 0.499 nan 8.210 nan 0.000 0.436 345 S N 4.473 120.240 115.700 0.112 0.000 2.449 345 S HA 0.620 5.090 4.470 -0.000 0.000 0.310 345 S C -0.306 174.365 174.600 0.119 0.000 1.096 345 S CA -0.551 57.706 58.200 0.095 0.000 1.095 345 S CB 1.955 65.187 63.200 0.054 0.000 1.007 345 S HN 0.301 nan 8.310 nan 0.000 0.474 346 V N 5.543 125.534 119.914 0.127 0.000 2.378 346 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 346 V C -2.462 173.702 176.094 0.117 0.000 1.016 346 V CA -2.288 60.091 62.300 0.130 0.000 0.840 346 V CB 1.343 33.252 31.823 0.144 0.000 0.994 346 V HN 0.609 nan 8.190 nan 0.000 0.431 347 P HA 0.166 nan 4.420 nan 0.000 0.267 347 P C -0.755 176.601 177.300 0.092 0.000 1.205 347 P CA 0.124 63.281 63.100 0.094 0.000 0.765 347 P CB 0.657 32.399 31.700 0.071 0.000 0.828 348 V N 4.831 124.819 119.914 0.124 0.000 2.495 348 V HA 0.276 4.396 4.120 -0.000 0.000 0.298 348 V C 0.046 176.220 176.094 0.133 0.000 1.031 348 V CA -0.668 61.684 62.300 0.086 0.000 0.871 348 V CB 2.276 34.156 31.823 0.095 0.000 0.988 348 V HN 0.188 nan 8.190 nan 0.000 0.432 349 V N 4.672 124.628 119.914 0.069 0.000 2.311 349 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 349 V C -0.101 176.075 176.094 0.136 0.000 1.022 349 V CA -0.448 61.914 62.300 0.105 0.000 0.830 349 V CB 0.836 32.697 31.823 0.064 0.000 1.012 349 V HN 0.912 nan 8.190 nan 0.000 0.452 350 H N 4.590 123.739 119.070 0.133 0.000 2.556 350 H HA 0.468 5.024 4.556 0.000 0.000 0.310 350 H C -0.912 174.527 175.328 0.185 0.000 1.057 350 H CA -0.826 55.309 56.048 0.145 0.000 1.264 350 H CB 1.820 31.823 29.762 0.402 0.000 1.404 350 H HN 0.436 nan 8.280 nan 0.000 0.462 351 V N 6.674 126.624 119.914 0.060 0.000 2.276 351 V HA 0.031 4.151 4.120 -0.000 0.000 0.249 351 V C 1.532 177.505 176.094 -0.202 0.000 1.160 351 V CA 0.571 62.889 62.300 0.030 0.000 1.042 351 V CB 0.408 32.425 31.823 0.323 0.000 1.224 351 V HN 1.089 nan 8.190 nan 0.000 0.496 352 G N 4.167 112.722 108.800 -0.407 0.000 2.442 352 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 352 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 352 G C 0.890 175.758 174.900 -0.054 0.000 1.141 352 G CA 0.886 45.751 45.100 -0.392 0.000 0.763 352 G HN 0.767 nan 8.290 nan 0.000 0.554 353 N N -1.200 117.507 118.700 0.012 0.000 2.480 353 N HA -0.008 4.732 4.740 -0.000 0.000 0.281 353 N C -0.164 175.400 175.510 0.090 0.000 1.381 353 N CA -1.168 51.918 53.050 0.059 0.000 0.903 353 N CB -0.470 38.030 38.487 0.021 0.000 1.274 353 N HN 0.311 nan 8.380 nan 0.000 0.505 354 W N 3.805 125.101 121.300 -0.007 0.000 2.443 354 W HA 0.096 4.756 4.660 0.000 0.000 0.335 354 W C -2.213 174.323 176.519 0.028 0.000 1.382 354 W CA -0.873 56.480 57.345 0.014 0.000 1.305 354 W CB 0.365 29.845 29.460 0.032 0.000 1.283 354 W HN 0.156 nan 8.180 nan 0.000 0.567 355 P HA -0.083 nan 4.420 nan 0.000 0.262 355 P C 0.154 177.601 177.300 0.246 0.000 1.199 355 P CA 0.540 63.687 63.100 0.078 0.000 0.763 355 P CB 0.719 32.388 31.700 -0.053 0.000 0.790 356 D N 2.032 122.555 120.400 0.204 0.000 2.269 356 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 356 D C 1.701 178.092 176.300 0.151 0.000 0.963 356 D CA 1.376 55.494 54.000 0.198 0.000 0.864 356 D CB 0.224 41.121 40.800 0.162 0.000 0.936 356 D HN 0.365 nan 8.370 nan 0.000 0.505 357 Q N -0.168 119.702 119.800 0.117 0.000 2.252 357 Q HA 0.114 4.454 4.340 -0.000 0.000 0.195 357 Q C 1.029 177.077 176.000 0.080 0.000 0.974 357 Q CA 0.732 56.586 55.803 0.085 0.000 0.846 357 Q CB -0.699 28.075 28.738 0.061 0.000 0.943 357 Q HN 0.284 nan 8.270 nan 0.000 0.516 358 T N 0.436 115.027 114.554 0.062 0.000 2.788 358 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 358 T C 0.175 174.914 174.700 0.065 0.000 0.984 358 T CA -0.396 61.730 62.100 0.043 0.000 0.972 358 T CB 0.999 69.870 68.868 0.006 0.000 1.039 358 T HN 0.268 nan 8.240 nan 0.000 0.530 359 A N 0.445 123.292 122.820 0.046 0.000 2.286 359 A HA 0.612 4.932 4.320 -0.000 0.000 0.286 359 A C -0.049 177.513 177.584 -0.035 0.000 1.097 359 A CA -0.749 51.325 52.037 0.062 0.000 0.821 359 A CB 0.316 19.349 19.000 0.056 0.000 1.076 359 A HN 0.696 nan 8.150 nan 0.000 0.490 360 V N 2.141 122.010 119.914 -0.075 0.000 2.465 360 V HA 0.343 4.463 4.120 -0.000 0.000 0.279 360 V C 0.971 176.995 176.094 -0.117 0.000 1.045 360 V CA 0.080 62.232 62.300 -0.248 0.000 0.938 360 V CB 1.265 32.718 31.823 -0.617 0.000 0.986 360 V HN 1.149 nan 8.190 nan 0.000 0.467 361 S N 3.609 119.242 115.700 -0.112 0.000 2.587 361 S HA 0.042 4.512 4.470 -0.000 0.000 0.260 361 S C 1.474 176.048 174.600 -0.044 0.000 1.353 361 S CA 0.108 58.272 58.200 -0.060 0.000 0.995 361 S CB 0.797 63.961 63.200 -0.061 0.000 0.912 361 S HN 0.989 nan 8.310 nan 0.000 0.568 362 S N 0.271 115.959 115.700 -0.020 0.000 2.402 362 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 362 S C 1.488 176.078 174.600 -0.018 0.000 1.021 362 S CA 0.945 59.140 58.200 -0.009 0.000 0.974 362 S CB -0.795 62.405 63.200 0.000 0.000 0.800 362 S HN 0.813 nan 8.310 nan 0.000 0.484 363 E N 0.949 121.134 120.200 -0.026 0.000 2.058 363 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 363 E C 2.093 178.670 176.600 -0.038 0.000 0.997 363 E CA 1.452 57.836 56.400 -0.028 0.000 0.801 363 E CB -0.333 29.349 29.700 -0.030 0.000 0.746 363 E HN 0.388 nan 8.360 nan 0.000 0.450 364 V N 0.892 120.767 119.914 -0.064 0.000 2.453 364 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 364 V C 2.248 178.302 176.094 -0.066 0.000 1.048 364 V CA 1.945 64.194 62.300 -0.085 0.000 1.049 364 V CB -0.567 31.163 31.823 -0.153 0.000 0.672 364 V HN 0.329 nan 8.190 nan 0.000 0.457 365 T N -0.427 114.097 114.554 -0.050 0.000 2.720 365 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 365 T C 1.959 176.670 174.700 0.019 0.000 1.037 365 T CA 1.845 63.948 62.100 0.005 0.000 1.144 365 T CB -0.182 68.706 68.868 0.033 0.000 0.864 365 T HN 0.429 nan 8.240 nan 0.000 0.444 366 K N 0.855 121.258 120.400 0.005 0.000 2.097 366 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 366 K C 2.506 179.111 176.600 0.008 0.000 1.049 366 K CA 1.090 57.382 56.287 0.009 0.000 0.933 366 K CB -0.280 32.221 32.500 0.002 0.000 0.717 366 K HN 0.279 nan 8.250 nan 0.000 0.442 367 A N 1.088 123.907 122.820 -0.002 0.000 1.902 367 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 367 A C 2.003 179.594 177.584 0.011 0.000 1.181 367 A CA 1.301 53.337 52.037 -0.002 0.000 0.623 367 A CB -0.556 18.436 19.000 -0.015 0.000 0.818 367 A HN 0.365 nan 8.150 nan 0.000 0.443 368 L N -0.414 120.821 121.223 0.020 0.000 2.056 368 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 368 L C 2.676 179.576 176.870 0.051 0.000 1.078 368 L CA 2.015 56.883 54.840 0.047 0.000 0.749 368 L CB -0.862 41.248 42.059 0.084 0.000 0.901 368 L HN 0.335 nan 8.230 nan 0.000 0.433 369 A N -1.674 121.174 122.820 0.047 0.000 1.902 369 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 369 A C 2.537 180.140 177.584 0.031 0.000 1.181 369 A CA 1.958 54.020 52.037 0.041 0.000 0.623 369 A CB -1.082 17.940 19.000 0.037 0.000 0.818 369 A HN 0.507 nan 8.150 nan 0.000 0.443 370 S N -0.860 114.854 115.700 0.024 0.000 2.383 370 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 370 S C 1.931 176.543 174.600 0.021 0.000 1.026 370 S CA 1.101 59.313 58.200 0.019 0.000 0.981 370 S CB -0.431 62.777 63.200 0.013 0.000 0.818 370 S HN 0.500 nan 8.310 nan 0.000 0.472 371 L N 1.220 122.457 121.223 0.023 0.000 1.989 371 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 371 L C 2.375 179.262 176.870 0.029 0.000 1.071 371 L CA 1.681 56.536 54.840 0.025 0.000 0.749 371 L CB -0.618 41.458 42.059 0.028 0.000 0.890 371 L HN 0.251 nan 8.230 nan 0.000 0.431 372 V N 0.066 120.000 119.914 0.034 0.000 2.287 372 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 372 V C 2.231 178.344 176.094 0.032 0.000 1.053 372 V CA 2.145 64.466 62.300 0.034 0.000 1.027 372 V CB -0.638 31.207 31.823 0.036 0.000 0.646 372 V HN 0.498 nan 8.190 nan 0.000 0.447 373 D N -0.479 119.938 120.400 0.029 0.000 2.104 373 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 373 D C 2.331 178.647 176.300 0.027 0.000 0.994 373 D CA 1.453 55.469 54.000 0.027 0.000 0.830 373 D CB -0.226 40.588 40.800 0.023 0.000 0.959 373 D HN 0.544 nan 8.370 nan 0.000 0.452 374 Q N -0.124 119.690 119.800 0.024 0.000 2.119 374 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 374 Q C 2.183 178.197 176.000 0.025 0.000 0.972 374 Q CA 1.326 57.142 55.803 0.022 0.000 0.847 374 Q CB -0.057 28.691 28.738 0.017 0.000 0.903 374 Q HN 0.235 nan 8.270 nan 0.000 0.433 375 T N 0.866 115.437 114.554 0.028 0.000 2.746 375 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 375 T C 1.902 176.626 174.700 0.040 0.000 1.039 375 T CA 1.219 63.339 62.100 0.032 0.000 1.142 375 T CB -0.285 68.605 68.868 0.036 0.000 0.866 375 T HN 0.388 nan 8.240 nan 0.000 0.444 376 A N 1.546 124.392 122.820 0.043 0.000 1.858 376 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 376 A C 2.220 179.838 177.584 0.056 0.000 1.190 376 A CA 2.022 54.092 52.037 0.055 0.000 0.617 376 A CB -0.747 18.282 19.000 0.048 0.000 0.827 376 A HN 0.474 nan 8.150 nan 0.000 0.443 377 E N -0.216 120.010 120.200 0.042 0.000 2.097 377 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 377 E C 2.018 178.640 176.600 0.037 0.000 1.000 377 E CA 2.257 58.680 56.400 0.038 0.000 0.804 377 E CB -0.582 29.134 29.700 0.028 0.000 0.740 377 E HN 0.565 nan 8.360 nan 0.000 0.454 378 T N 0.043 114.614 114.554 0.029 0.000 2.674 378 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 378 T C 1.825 176.532 174.700 0.012 0.000 1.039 378 T CA 1.745 63.855 62.100 0.017 0.000 1.150 378 T CB -0.332 68.542 68.868 0.011 0.000 0.864 378 T HN 0.035 nan 8.240 nan 0.000 0.427 379 K N 1.117 121.533 120.400 0.027 0.000 2.148 379 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 379 K C 2.333 178.992 176.600 0.098 0.000 1.050 379 K CA 1.029 57.326 56.287 0.016 0.000 0.942 379 K CB -0.206 32.333 32.500 0.065 0.000 0.724 379 K HN 0.157 nan 8.250 nan 0.000 0.446 380 R N 0.142 120.729 120.500 0.146 0.000 2.073 380 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 380 R C 1.515 177.901 176.300 0.143 0.000 1.134 380 R CA 1.723 57.935 56.100 0.187 0.000 0.952 380 R CB -0.203 30.163 30.300 0.110 0.000 0.850 380 R HN 0.242 nan 8.270 nan 0.000 0.433 381 N N -0.112 118.631 118.700 0.072 0.000 2.381 381 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 381 N C 1.517 177.038 175.510 0.019 0.000 1.025 381 N CA 1.029 54.105 53.050 0.044 0.000 0.888 381 N CB -0.049 38.452 38.487 0.024 0.000 0.965 381 N HN 0.216 nan 8.380 nan 0.000 0.438 382 M N -0.515 119.067 119.600 -0.030 0.000 2.156 382 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 382 M C 1.548 177.789 176.300 -0.098 0.000 1.067 382 M CA 1.051 56.286 55.300 -0.108 0.000 1.131 382 M CB -1.195 31.265 32.600 -0.233 0.000 1.368 382 M HN 0.077 nan 8.290 nan 0.000 0.416 383 Y N 1.075 121.383 120.300 0.014 0.000 2.181 383 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 383 Y C 2.511 178.417 175.900 0.010 0.000 1.146 383 Y CA 1.423 59.531 58.100 0.013 0.000 1.164 383 Y CB -0.722 37.747 38.460 0.014 0.000 0.982 383 Y HN 0.351 nan 8.280 nan 0.000 0.515 384 E N -0.344 119.957 120.200 0.168 0.000 2.049 384 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 384 E C 2.358 178.993 176.600 0.059 0.000 1.007 384 E CA 1.976 58.432 56.400 0.093 0.000 0.809 384 E CB -0.262 29.479 29.700 0.068 0.000 0.749 384 E HN 0.475 nan 8.360 nan 0.000 0.450 385 S N 0.399 116.122 115.700 0.038 0.000 2.447 385 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 385 S C 1.633 176.247 174.600 0.024 0.000 1.006 385 S CA 0.739 58.952 58.200 0.022 0.000 0.957 385 S CB 0.022 63.225 63.200 0.006 0.000 0.773 385 S HN 0.033 nan 8.310 nan 0.000 0.507 386 K N 0.869 121.290 120.400 0.034 0.000 2.459 386 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 386 K C 1.377 178.012 176.600 0.057 0.000 1.030 386 K CA 0.674 56.985 56.287 0.040 0.000 1.026 386 K CB -0.486 32.040 32.500 0.045 0.000 0.809 386 K HN 0.646 nan 8.250 nan 0.000 0.504 387 G N 1.743 110.581 108.800 0.063 0.000 2.132 387 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.228 387 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.228 387 G C 0.069 175.007 174.900 0.064 0.000 1.000 387 G CA 0.437 45.569 45.100 0.054 0.000 0.693 387 G HN 0.249 nan 8.290 nan 0.000 0.515 388 S N -0.018 115.742 115.700 0.101 0.000 2.544 388 S HA 0.406 4.876 4.470 -0.000 0.000 0.290 388 S C 1.870 176.485 174.600 0.025 0.000 1.276 388 S CA 0.655 58.903 58.200 0.080 0.000 1.075 388 S CB 0.497 63.766 63.200 0.116 0.000 0.849 388 S HN 0.670 nan 8.310 nan 0.000 0.494 389 S N 4.640 120.343 115.700 0.005 0.000 2.442 389 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 389 S C 2.129 176.710 174.600 -0.031 0.000 1.007 389 S CA 0.858 59.052 58.200 -0.010 0.000 0.965 389 S CB -0.354 62.840 63.200 -0.010 0.000 0.773 389 S HN 0.864 nan 8.310 nan 0.000 0.504 390 A N 1.625 124.408 122.820 -0.061 0.000 2.019 390 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 390 A C 2.352 179.887 177.584 -0.082 0.000 1.164 390 A CA 1.463 53.440 52.037 -0.100 0.000 0.644 390 A CB -0.913 17.964 19.000 -0.205 0.000 0.805 390 A HN 0.588 nan 8.150 nan 0.000 0.449 391 V N -3.322 116.563 119.914 -0.050 0.000 2.913 391 V HA 0.130 4.250 4.120 -0.000 0.000 0.260 391 V C 2.029 178.110 176.094 -0.020 0.000 1.098 391 V CA 1.695 63.982 62.300 -0.023 0.000 1.121 391 V CB -0.872 30.961 31.823 0.015 0.000 0.714 391 V HN 0.480 nan 8.190 nan 0.000 0.487 392 A N -0.355 122.451 122.820 -0.024 0.000 2.275 392 A HA 0.167 4.487 4.320 -0.000 0.000 0.212 392 A C 1.021 178.584 177.584 -0.035 0.000 1.201 392 A CA 0.437 52.460 52.037 -0.024 0.000 0.843 392 A CB -0.302 18.687 19.000 -0.019 0.000 0.873 392 A HN 0.545 nan 8.150 nan 0.000 0.492 393 D N 0.384 120.757 120.400 -0.045 0.000 2.313 393 D HA 0.213 4.853 4.640 -0.000 0.000 0.239 393 D C -0.526 175.735 176.300 -0.064 0.000 1.142 393 D CA -0.286 53.681 54.000 -0.056 0.000 0.847 393 D CB 0.913 41.678 40.800 -0.057 0.000 1.082 393 D HN 0.019 nan 8.370 nan 0.000 0.480 394 D N 1.279 121.633 120.400 -0.076 0.000 2.378 394 D HA -0.091 4.549 4.640 -0.000 0.000 0.227 394 D C 1.459 177.678 176.300 -0.135 0.000 1.012 394 D CA 0.511 54.459 54.000 -0.088 0.000 0.905 394 D CB 0.188 40.934 40.800 -0.091 0.000 0.895 394 D HN 0.344 nan 8.370 nan 0.000 0.532 395 S N -1.457 114.146 115.700 -0.161 0.000 2.540 395 S HA 0.176 4.646 4.470 -0.000 0.000 0.218 395 S C 0.780 175.383 174.600 0.004 0.000 0.977 395 S CA -0.365 57.699 58.200 -0.227 0.000 0.918 395 S CB 0.753 63.747 63.200 -0.343 0.000 0.806 395 S HN -0.046 nan 8.310 nan 0.000 0.496 396 K N 0.454 120.843 120.400 -0.020 0.000 2.313 396 K HA 0.576 4.896 4.320 -0.000 0.000 0.235 396 K C -0.277 176.307 176.600 -0.027 0.000 1.035 396 K CA -1.183 55.094 56.287 -0.018 0.000 0.868 396 K CB 0.843 33.304 32.500 -0.065 0.000 1.232 396 K HN 0.034 nan 8.250 nan 0.000 0.459 397 L N 0.888 122.077 121.223 -0.056 0.000 3.742 397 L HA -0.304 4.036 4.340 -0.000 0.000 0.431 397 L C -0.400 176.477 176.870 0.013 0.000 1.220 397 L CA 0.613 55.432 54.840 -0.036 0.000 0.863 397 L CB -1.504 40.528 42.059 -0.045 0.000 1.751 397 L HN 0.452 nan 8.230 nan 0.000 0.922 398 R N 0.212 120.730 120.500 0.030 0.000 2.312 398 R HA 0.405 4.745 4.340 -0.000 0.000 0.311 398 R C -2.170 174.152 176.300 0.036 0.000 1.004 398 R CA -1.911 54.217 56.100 0.047 0.000 0.902 398 R CB 0.741 31.093 30.300 0.086 0.000 1.073 398 R HN -0.166 nan 8.270 nan 0.000 0.457 399 P HA -0.103 nan 4.420 nan 0.000 0.260 399 P C -0.764 176.545 177.300 0.015 0.000 1.172 399 P CA 0.326 63.441 63.100 0.026 0.000 0.760 399 P CB 0.473 32.189 31.700 0.027 0.000 0.773 400 V N 6.261 126.177 119.914 0.005 0.000 2.427 400 V HA 0.411 4.531 4.120 -0.000 0.000 0.286 400 V C 0.450 176.544 176.094 -0.000 0.000 1.034 400 V CA -0.239 62.060 62.300 -0.002 0.000 0.893 400 V CB 1.170 32.983 31.823 -0.018 0.000 0.982 400 V HN 0.366 nan 8.190 nan 0.000 0.452 401 I N 5.213 125.786 120.570 0.006 0.000 2.533 401 I HA 0.621 4.791 4.170 -0.000 0.000 0.290 401 I C -0.845 175.281 176.117 0.014 0.000 1.056 401 I CA -0.475 60.808 61.300 -0.028 0.000 1.057 401 I CB 2.051 40.038 38.000 -0.021 0.000 1.240 401 I HN 0.969 nan 8.210 nan 0.000 0.423 402 H N 3.576 122.601 119.070 -0.074 0.000 3.046 402 H HA 0.667 5.223 4.556 0.000 0.000 0.363 402 H C -0.646 174.639 175.328 -0.071 0.000 1.203 402 H CA -0.981 55.023 56.048 -0.072 0.000 1.169 402 H CB 1.057 30.770 29.762 -0.081 0.000 1.851 402 H HN 0.680 nan 8.280 nan 0.000 0.546 403 C N 1.611 120.945 119.300 0.056 0.000 2.619 403 C HA 0.558 5.018 4.460 -0.000 0.000 0.073 403 C C 1.894 177.039 174.990 0.257 0.000 2.364 403 C CA -0.255 58.767 59.018 0.006 0.000 1.846 403 C CB 0.108 27.744 27.740 -0.173 0.000 2.824 403 C HN 0.943 nan 8.230 nan 0.000 0.336 404 R N 0.388 120.973 120.500 0.142 0.000 2.062 404 R HA 0.273 4.613 4.340 -0.000 0.000 0.218 404 R C 2.025 178.466 176.300 0.236 0.000 1.161 404 R CA 1.225 57.462 56.100 0.228 0.000 0.994 404 R CB -0.378 29.990 30.300 0.114 0.000 0.888 404 R HN 0.756 nan 8.270 nan 0.000 0.442 405 A N -0.775 122.052 122.820 0.012 0.000 2.252 405 A HA 0.268 4.588 4.320 -0.000 0.000 0.213 405 A C 1.062 178.619 177.584 -0.045 0.000 1.188 405 A CA 0.672 52.660 52.037 -0.082 0.000 0.863 405 A CB 0.490 19.140 19.000 -0.584 0.000 0.893 405 A HN 0.532 nan 8.150 nan 0.000 0.495 406 G N -0.728 108.057 108.800 -0.026 0.000 2.160 406 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 406 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 406 G C 0.833 175.705 174.900 -0.045 0.000 1.022 406 G CA 0.974 46.067 45.100 -0.012 0.000 0.741 406 G HN 1.585 nan 8.290 nan 0.000 0.508 407 V N -4.141 115.721 119.914 -0.086 0.000 3.562 407 V HA 0.671 4.791 4.120 -0.000 0.000 0.270 407 V C 1.800 177.848 176.094 -0.076 0.000 1.418 407 V CA 1.523 63.776 62.300 -0.078 0.000 1.033 407 V CB 0.040 31.803 31.823 -0.101 0.000 0.820 407 V HN 0.812 nan 8.190 nan 0.000 0.441 408 G N 1.013 109.755 108.800 -0.096 0.000 2.651 408 G HA2 0.111 4.071 3.960 -0.000 0.000 0.226 408 G HA3 0.111 4.071 3.960 -0.000 0.000 0.226 408 G C 1.435 176.299 174.900 -0.060 0.000 1.542 408 G CA 0.318 45.374 45.100 -0.073 0.000 0.868 408 G HN 0.318 nan 8.290 nan 0.000 0.588 409 R N 0.166 120.592 120.500 -0.122 0.000 2.105 409 R HA -0.042 4.298 4.340 -0.000 0.000 0.239 409 R C 2.726 178.950 176.300 -0.127 0.000 1.135 409 R CA 1.778 57.773 56.100 -0.174 0.000 0.967 409 R CB -0.747 29.196 30.300 -0.594 0.000 0.861 409 R HN 0.307 nan 8.270 nan 0.000 0.442 410 T N 0.958 115.440 114.554 -0.120 0.000 2.684 410 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 410 T C 2.001 176.688 174.700 -0.021 0.000 1.036 410 T CA 1.577 63.639 62.100 -0.065 0.000 1.148 410 T CB -0.276 68.564 68.868 -0.047 0.000 0.863 410 T HN 0.425 nan 8.240 nan 0.000 0.436 411 A N 0.879 123.689 122.820 -0.018 0.000 1.969 411 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 411 A C 2.269 179.866 177.584 0.023 0.000 1.169 411 A CA 1.678 53.716 52.037 0.002 0.000 0.635 411 A CB -0.667 18.331 19.000 -0.002 0.000 0.810 411 A HN 0.550 nan 8.150 nan 0.000 0.445 412 Q N -1.002 118.821 119.800 0.039 0.000 2.020 412 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 412 Q C 2.033 178.083 176.000 0.083 0.000 0.982 412 Q CA 1.708 57.556 55.803 0.076 0.000 0.838 412 Q CB -0.230 28.589 28.738 0.135 0.000 0.899 412 Q HN 0.549 nan 8.270 nan 0.000 0.423 413 L N 0.595 121.871 121.223 0.088 0.000 2.046 413 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 413 L C 1.993 178.893 176.870 0.051 0.000 1.077 413 L CA 1.577 56.467 54.840 0.084 0.000 0.747 413 L CB -0.358 41.748 42.059 0.080 0.000 0.896 413 L HN 0.304 nan 8.230 nan 0.000 0.432 414 I N -0.789 119.802 120.570 0.035 0.000 2.315 414 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 414 I C 2.438 178.571 176.117 0.028 0.000 1.117 414 I CA 1.113 62.430 61.300 0.027 0.000 1.404 414 I CB -1.012 37.000 38.000 0.020 0.000 1.071 414 I HN 0.410 nan 8.210 nan 0.000 0.419 415 G N 0.661 109.479 108.800 0.029 0.000 2.446 415 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 415 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 415 G C 1.866 176.782 174.900 0.026 0.000 1.168 415 G CA 0.866 45.982 45.100 0.026 0.000 0.771 415 G HN 0.485 nan 8.290 nan 0.000 0.551 416 A N 0.529 123.369 122.820 0.034 0.000 1.902 416 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 416 A C 2.468 180.068 177.584 0.026 0.000 1.181 416 A CA 1.815 53.871 52.037 0.031 0.000 0.623 416 A CB -0.356 18.669 19.000 0.042 0.000 0.818 416 A HN 0.383 nan 8.150 nan 0.000 0.443 417 M N -0.965 118.653 119.600 0.029 0.000 2.159 417 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 417 M C 2.254 178.566 176.300 0.020 0.000 1.063 417 M CA 1.312 56.627 55.300 0.025 0.000 1.110 417 M CB -0.603 32.013 32.600 0.027 0.000 1.374 417 M HN 0.565 nan 8.290 nan 0.000 0.411 418 C N -0.044 119.268 119.300 0.019 0.000 2.440 418 C HA -0.075 4.385 4.460 -0.000 0.000 0.278 418 C C 2.626 177.622 174.990 0.011 0.000 1.295 418 C CA 0.731 59.757 59.018 0.014 0.000 1.738 418 C CB -0.800 26.948 27.740 0.014 0.000 1.987 418 C HN 0.569 nan 8.230 nan 0.000 0.492 419 M N 0.791 120.398 119.600 0.011 0.000 2.562 419 M HA -0.048 4.432 4.480 -0.000 0.000 0.257 419 M C 1.343 177.646 176.300 0.006 0.000 1.099 419 M CA 0.949 56.253 55.300 0.007 0.000 1.099 419 M CB -0.612 31.992 32.600 0.006 0.000 1.427 419 M HN 0.499 nan 8.290 nan 0.000 0.489 420 N N 0.424 119.130 118.700 0.010 0.000 2.461 420 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 420 N C -0.113 175.402 175.510 0.008 0.000 1.134 420 N CA 0.047 53.103 53.050 0.009 0.000 0.878 420 N CB 0.292 38.787 38.487 0.012 0.000 0.972 420 N HN 0.198 nan 8.380 nan 0.000 0.456 421 D N 0.114 120.518 120.400 0.007 0.000 2.344 421 D HA 0.093 4.733 4.640 -0.000 0.000 0.239 421 D C 0.991 177.292 176.300 0.003 0.000 1.064 421 D CA -0.425 53.579 54.000 0.006 0.000 0.829 421 D CB 1.468 42.273 40.800 0.008 0.000 1.129 421 D HN 0.035 nan 8.370 nan 0.000 0.506 422 S N 3.908 119.609 115.700 0.002 0.000 2.419 422 S HA -0.208 4.262 4.470 -0.000 0.000 0.235 422 S C 1.536 176.135 174.600 -0.001 0.000 1.019 422 S CA 0.709 58.908 58.200 -0.000 0.000 0.982 422 S CB -0.066 63.134 63.200 -0.001 0.000 0.789 422 S HN 0.470 nan 8.310 nan 0.000 0.490 423 R N 1.763 122.263 120.500 -0.000 0.000 2.307 423 R HA 0.260 4.600 4.340 -0.000 0.000 0.199 423 R C 1.024 177.324 176.300 -0.001 0.000 1.000 423 R CA 0.599 56.699 56.100 -0.001 0.000 1.023 423 R CB -0.324 29.976 30.300 -0.000 0.000 0.908 423 R HN 0.406 nan 8.270 nan 0.000 0.473 424 N N -0.196 118.504 118.700 -0.000 0.000 2.322 424 N HA -0.045 4.695 4.740 -0.000 0.000 0.194 424 N C 1.061 176.569 175.510 -0.003 0.000 1.126 424 N CA 0.639 53.689 53.050 -0.000 0.000 0.845 424 N CB 0.463 38.951 38.487 0.002 0.000 0.976 424 N HN 0.223 nan 8.380 nan 0.000 0.475 425 S N 0.794 116.491 115.700 -0.005 0.000 2.374 425 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 425 S C 1.652 176.246 174.600 -0.009 0.000 1.037 425 S CA 0.970 59.165 58.200 -0.008 0.000 1.024 425 S CB -0.112 63.084 63.200 -0.008 0.000 0.861 425 S HN 0.142 nan 8.310 nan 0.000 0.456 426 Q N 0.888 120.684 119.800 -0.007 0.000 2.364 426 Q HA 0.251 4.591 4.340 -0.000 0.000 0.207 426 Q C 0.493 176.489 176.000 -0.007 0.000 0.970 426 Q CA 0.322 56.120 55.803 -0.007 0.000 0.888 426 Q CB -0.494 28.241 28.738 -0.005 0.000 0.951 426 Q HN 0.616 nan 8.270 nan 0.000 0.469 427 L N 1.956 123.176 121.223 -0.005 0.000 2.331 427 L HA 0.099 4.439 4.340 -0.000 0.000 0.278 427 L C 0.853 177.720 176.870 -0.005 0.000 1.106 427 L CA -0.428 54.410 54.840 -0.003 0.000 0.824 427 L CB 0.919 42.977 42.059 -0.000 0.000 1.142 427 L HN 0.049 nan 8.230 nan 0.000 0.443 428 S N 2.186 117.884 115.700 -0.003 0.000 2.641 428 S HA 0.172 4.642 4.470 -0.000 0.000 0.261 428 S C 1.076 175.677 174.600 0.001 0.000 1.257 428 S CA -0.919 57.279 58.200 -0.003 0.000 0.983 428 S CB 1.327 64.529 63.200 0.003 0.000 0.990 428 S HN 0.325 nan 8.310 nan 0.000 0.572 429 V N 0.839 120.756 119.914 0.004 0.000 2.548 429 V HA -0.085 4.035 4.120 -0.000 0.000 0.249 429 V C 2.727 178.829 176.094 0.015 0.000 1.055 429 V CA 1.998 64.305 62.300 0.011 0.000 1.065 429 V CB -1.167 30.665 31.823 0.015 0.000 0.681 429 V HN 0.996 nan 8.190 nan 0.000 0.462 430 E N 0.152 120.362 120.200 0.017 0.000 2.110 430 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 430 E C 1.760 178.368 176.600 0.014 0.000 0.988 430 E CA 1.483 57.893 56.400 0.017 0.000 0.804 430 E CB -0.003 29.708 29.700 0.019 0.000 0.745 430 E HN 0.609 nan 8.360 nan 0.000 0.458 431 D N -0.018 120.388 120.400 0.011 0.000 2.144 431 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 431 D C 2.032 178.338 176.300 0.010 0.000 0.978 431 D CA 1.035 55.041 54.000 0.009 0.000 0.833 431 D CB -0.110 40.693 40.800 0.006 0.000 0.961 431 D HN 0.342 nan 8.370 nan 0.000 0.470 432 M N 0.208 119.814 119.600 0.010 0.000 2.123 432 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 432 M C 2.422 178.730 176.300 0.014 0.000 1.069 432 M CA 0.858 56.165 55.300 0.012 0.000 1.133 432 M CB -0.127 32.480 32.600 0.012 0.000 1.356 432 M HN -0.145 nan 8.290 nan 0.000 0.415 433 V N -0.232 119.690 119.914 0.015 0.000 2.307 433 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 433 V C 2.378 178.481 176.094 0.015 0.000 1.045 433 V CA 1.928 64.237 62.300 0.015 0.000 1.024 433 V CB -0.738 31.095 31.823 0.016 0.000 0.651 433 V HN 0.415 nan 8.190 nan 0.000 0.449 434 S N -0.260 115.449 115.700 0.015 0.000 2.365 434 S HA -0.339 4.131 4.470 -0.000 0.000 0.225 434 S C 1.989 176.598 174.600 0.014 0.000 1.039 434 S CA 1.958 60.167 58.200 0.014 0.000 1.033 434 S CB -0.405 62.803 63.200 0.013 0.000 0.887 434 S HN 0.675 nan 8.310 nan 0.000 0.447 435 Q N 0.221 120.029 119.800 0.012 0.000 2.084 435 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 435 Q C 2.305 178.314 176.000 0.016 0.000 0.978 435 Q CA 1.189 57.000 55.803 0.012 0.000 0.844 435 Q CB -0.287 28.458 28.738 0.011 0.000 0.898 435 Q HN 0.550 nan 8.270 nan 0.000 0.426 436 M N 0.000 119.610 119.600 0.017 0.000 2.086 436 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 436 M C 2.173 178.487 176.300 0.023 0.000 1.067 436 M CA 1.588 56.900 55.300 0.020 0.000 1.116 436 M CB -0.217 32.393 32.600 0.017 0.000 1.348 436 M HN 0.118 nan 8.290 nan 0.000 0.407 437 R N -0.481 120.033 120.500 0.023 0.000 2.081 437 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 437 R C 2.032 178.356 176.300 0.040 0.000 1.131 437 R CA 1.248 57.367 56.100 0.033 0.000 0.960 437 R CB -0.546 29.772 30.300 0.030 0.000 0.856 437 R HN 0.251 nan 8.270 nan 0.000 0.436 438 V N 0.921 120.850 119.914 0.025 0.000 2.809 438 V HA -0.168 3.952 4.120 -0.000 0.000 0.256 438 V C 1.837 177.933 176.094 0.003 0.000 1.080 438 V CA 1.509 63.816 62.300 0.012 0.000 1.102 438 V CB -0.309 31.516 31.823 0.004 0.000 0.705 438 V HN 0.335 nan 8.190 nan 0.000 0.475 439 Q N -1.026 118.782 119.800 0.014 0.000 2.425 439 Q HA 0.064 4.404 4.340 -0.000 0.000 0.204 439 Q C 2.079 178.093 176.000 0.023 0.000 0.933 439 Q CA 0.571 56.384 55.803 0.016 0.000 0.939 439 Q CB 0.398 29.152 28.738 0.027 0.000 1.044 439 Q HN 0.603 nan 8.270 nan 0.000 0.513 440 R N -0.356 120.167 120.500 0.039 0.000 4.480 440 R HA 0.081 4.421 4.340 -0.000 0.000 0.131 440 R C -0.807 175.570 176.300 0.128 0.000 1.015 440 R CA 0.888 57.022 56.100 0.057 0.000 0.941 440 R CB 0.672 30.993 30.300 0.036 0.000 1.426 440 R HN 0.230 nan 8.270 nan 0.000 0.435 441 N N -2.179 116.596 118.700 0.126 0.000 3.116 441 N HA 0.205 4.945 4.740 -0.000 0.000 0.244 441 N C -0.276 175.293 175.510 0.098 0.000 1.485 441 N CA -0.378 52.791 53.050 0.198 0.000 0.884 441 N CB 0.811 39.375 38.487 0.128 0.000 1.415 441 N HN 0.147 nan 8.380 nan 0.000 0.524 442 G N -0.712 108.137 108.800 0.081 0.000 3.181 442 G HA2 0.138 4.098 3.960 -0.000 0.000 0.219 442 G HA3 0.138 4.098 3.960 -0.000 0.000 0.219 442 G C 0.170 175.073 174.900 0.004 0.000 1.182 442 G CA 0.018 45.143 45.100 0.041 0.000 0.791 442 G HN 0.535 nan 8.290 nan 0.000 0.537 443 I N 0.610 121.171 120.570 -0.015 0.000 3.793 443 I HA 0.198 4.368 4.170 -0.000 0.000 0.315 443 I C 0.769 176.865 176.117 -0.035 0.000 1.275 443 I CA -0.020 61.256 61.300 -0.040 0.000 1.214 443 I CB -0.499 37.456 38.000 -0.076 0.000 1.018 443 I HN 0.125 nan 8.210 nan 0.000 0.439 444 M N 1.645 121.235 119.600 -0.016 0.000 2.327 444 M HA 0.015 4.495 4.480 -0.000 0.000 0.353 444 M C 0.377 176.672 176.300 -0.009 0.000 1.539 444 M CA 0.576 55.868 55.300 -0.013 0.000 1.039 444 M CB -0.140 32.462 32.600 0.003 0.000 1.967 444 M HN -0.066 nan 8.290 nan 0.000 0.459 445 V N 3.727 123.633 119.914 -0.014 0.000 3.906 445 V HA -0.230 3.890 4.120 -0.000 0.000 0.429 445 V C 1.014 177.099 176.094 -0.015 0.000 0.673 445 V CA 0.895 63.191 62.300 -0.006 0.000 1.832 445 V CB -1.469 30.358 31.823 0.007 0.000 2.254 445 V HN 1.032 nan 8.190 nan 0.000 0.488 446 Q N 3.098 122.881 119.800 -0.029 0.000 2.245 446 Q HA 0.082 4.422 4.340 -0.000 0.000 0.201 446 Q C 0.861 176.844 176.000 -0.029 0.000 0.955 446 Q CA 1.301 57.077 55.803 -0.045 0.000 0.870 446 Q CB 0.421 29.112 28.738 -0.078 0.000 0.945 446 Q HN 0.781 nan 8.270 nan 0.000 0.461 447 K N -0.154 120.240 120.400 -0.010 0.000 2.395 447 K HA 0.176 4.496 4.320 -0.000 0.000 0.247 447 K C -0.442 176.166 176.600 0.012 0.000 0.973 447 K CA -0.569 55.719 56.287 0.001 0.000 0.828 447 K CB 1.540 34.046 32.500 0.010 0.000 1.272 447 K HN -0.086 nan 8.250 nan 0.000 0.439 448 D N 1.808 122.215 120.400 0.012 0.000 2.144 448 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 448 D C 1.511 177.825 176.300 0.024 0.000 0.984 448 D CA 1.600 55.610 54.000 0.016 0.000 0.834 448 D CB 0.341 41.149 40.800 0.014 0.000 0.955 448 D HN 0.676 nan 8.370 nan 0.000 0.465 449 E N 0.843 121.060 120.200 0.028 0.000 2.204 449 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 449 E C 1.789 178.416 176.600 0.046 0.000 0.990 449 E CA 0.892 57.314 56.400 0.037 0.000 0.821 449 E CB -0.305 29.420 29.700 0.042 0.000 0.750 449 E HN 0.322 nan 8.360 nan 0.000 0.477 450 Q N 0.207 120.036 119.800 0.048 0.000 2.083 450 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 450 Q C 2.215 178.241 176.000 0.044 0.000 0.969 450 Q CA 0.975 56.812 55.803 0.057 0.000 0.838 450 Q CB -0.072 28.694 28.738 0.048 0.000 0.900 450 Q HN 0.235 nan 8.270 nan 0.000 0.436 451 L N 1.405 122.648 121.223 0.033 0.000 2.046 451 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 451 L C 1.296 178.186 176.870 0.033 0.000 1.077 451 L CA 1.881 56.739 54.840 0.030 0.000 0.747 451 L CB -0.406 41.669 42.059 0.025 0.000 0.896 451 L HN 0.122 nan 8.230 nan 0.000 0.432 452 D N -0.977 119.443 120.400 0.033 0.000 2.178 452 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 452 D C 2.365 178.685 176.300 0.033 0.000 0.980 452 D CA 1.412 55.432 54.000 0.033 0.000 0.842 452 D CB -0.330 40.488 40.800 0.029 0.000 0.948 452 D HN 0.266 nan 8.370 nan 0.000 0.472 453 V N 0.994 120.929 119.914 0.035 0.000 2.343 453 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 453 V C 2.589 178.701 176.094 0.031 0.000 1.051 453 V CA 1.103 63.422 62.300 0.033 0.000 1.036 453 V CB -0.402 31.448 31.823 0.045 0.000 0.654 453 V HN 0.227 nan 8.190 nan 0.000 0.451 454 L N -0.828 120.415 121.223 0.034 0.000 2.083 454 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 454 L C 2.328 179.212 176.870 0.024 0.000 1.083 454 L CA 1.584 56.441 54.840 0.028 0.000 0.752 454 L CB -0.447 41.629 42.059 0.029 0.000 0.899 454 L HN 0.289 nan 8.230 nan 0.000 0.433 455 I N -0.231 120.357 120.570 0.030 0.000 2.315 455 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 455 I C 2.446 178.579 176.117 0.027 0.000 1.117 455 I CA 1.277 62.598 61.300 0.034 0.000 1.404 455 I CB -0.146 37.885 38.000 0.052 0.000 1.071 455 I HN 0.216 nan 8.210 nan 0.000 0.419 456 K N 0.741 121.156 120.400 0.025 0.000 2.025 456 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 456 K C 2.077 178.682 176.600 0.008 0.000 1.049 456 K CA 1.186 57.484 56.287 0.019 0.000 0.933 456 K CB -0.181 32.329 32.500 0.016 0.000 0.714 456 K HN 0.226 nan 8.250 nan 0.000 0.438 457 L N 0.750 121.978 121.223 0.008 0.000 2.046 457 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 457 L C 2.637 179.503 176.870 -0.006 0.000 1.077 457 L CA 1.182 56.023 54.840 0.003 0.000 0.747 457 L CB -0.670 41.394 42.059 0.008 0.000 0.896 457 L HN 0.224 nan 8.230 nan 0.000 0.432 458 A N -0.025 122.790 122.820 -0.008 0.000 1.883 458 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 458 A C 2.276 179.832 177.584 -0.047 0.000 1.186 458 A CA 2.057 54.079 52.037 -0.025 0.000 0.624 458 A CB -0.604 18.381 19.000 -0.024 0.000 0.822 458 A HN 0.498 nan 8.150 nan 0.000 0.444 459 E N -0.593 119.581 120.200 -0.043 0.000 2.085 459 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 459 E C 1.957 178.529 176.600 -0.047 0.000 0.994 459 E CA 1.106 57.469 56.400 -0.062 0.000 0.801 459 E CB -0.484 29.204 29.700 -0.021 0.000 0.743 459 E HN 0.504 nan 8.360 nan 0.000 0.453 460 G N -0.162 108.622 108.800 -0.026 0.000 2.535 460 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 460 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 460 G C 1.214 176.099 174.900 -0.025 0.000 1.122 460 G CA 0.492 45.580 45.100 -0.020 0.000 0.769 460 G HN 0.318 nan 8.290 nan 0.000 0.549 461 Q N -1.116 118.665 119.800 -0.033 0.000 2.317 461 Q HA 0.263 4.603 4.340 -0.000 0.000 0.220 461 Q C 1.628 177.602 176.000 -0.044 0.000 0.873 461 Q CA 0.256 56.040 55.803 -0.032 0.000 0.936 461 Q CB 0.814 29.536 28.738 -0.027 0.000 1.105 461 Q HN 0.406 nan 8.270 nan 0.000 0.520 462 G N 2.634 111.395 108.800 -0.066 0.000 2.160 462 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.251 462 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.251 462 G C 0.052 174.899 174.900 -0.088 0.000 1.008 462 G CA 0.440 45.488 45.100 -0.087 0.000 0.724 462 G HN 0.282 nan 8.290 nan 0.000 0.514 463 R N 1.235 121.688 120.500 -0.079 0.000 2.491 463 R HA 0.401 4.741 4.340 -0.000 0.000 0.283 463 R C -1.582 174.660 176.300 -0.096 0.000 1.072 463 R CA -1.057 55.004 56.100 -0.066 0.000 1.048 463 R CB 0.539 30.812 30.300 -0.044 0.000 0.983 463 R HN 0.175 nan 8.270 nan 0.000 0.450 464 P HA -0.030 nan 4.420 nan 0.000 0.271 464 P C 0.265 177.537 177.300 -0.047 0.000 1.218 464 P CA 0.037 63.088 63.100 -0.081 0.000 0.780 464 P CB 0.812 32.486 31.700 -0.043 0.000 0.901 465 L N 0.916 122.125 121.223 -0.023 0.000 2.102 465 L HA 0.080 4.420 4.340 -0.000 0.000 0.202 465 L C 1.284 178.177 176.870 0.038 0.000 1.076 465 L CA 0.980 55.838 54.840 0.030 0.000 0.761 465 L CB -0.345 41.776 42.059 0.103 0.000 0.921 465 L HN 0.310 nan 8.230 nan 0.000 0.444 466 L N -0.651 120.601 121.223 0.049 0.000 2.331 466 L HA 0.335 4.675 4.340 -0.000 0.000 0.268 466 L C -0.357 176.530 176.870 0.027 0.000 1.015 466 L CA -0.806 54.059 54.840 0.042 0.000 0.807 466 L CB 1.015 43.107 42.059 0.054 0.000 1.293 466 L HN 0.022 nan 8.230 nan 0.000 0.451 467 N N 0.209 118.923 118.700 0.023 0.000 2.487 467 N HA 0.658 5.398 4.740 -0.000 0.000 0.292 467 N C -0.823 174.699 175.510 0.019 0.000 1.108 467 N CA -0.100 52.960 53.050 0.017 0.000 0.956 467 N CB 1.805 40.300 38.487 0.013 0.000 1.176 467 N HN 0.635 nan 8.380 nan 0.000 0.484 468 S N 0.000 115.709 115.700 0.015 0.000 2.498 468 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 468 S CA 0.000 58.209 58.200 0.014 0.000 1.107 468 S CB 0.000 63.211 63.200 0.018 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517