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 2zno_1_A DATA FIRST_RESID 203 DATA SEQUENCE QLNPESADLR ALAKHLYDSY IKSFPLTKAK ARAILTGKTT DKSPFVIYDM DATA SEQUENCE NSLMMGEDKI XXXXXXXXQE QSKEVAIRIF QGCQFRSVEA VQEITEYAKS DATA SEQUENCE IPGFVNLDLN DQVTLLKYGV HEIIYTMLAS LMNKDGVLIS EGQGFMTREF DATA SEQUENCE LKSLRKPFGD FMEPKFEFAV KFNALELDDS DLAIFIAVII LSGDRPGLLN DATA SEQUENCE VKPIEDIQDN LLQALELQLK LNHPESSQLF AKLLQKMTDL RQIVTEHVQL DATA SEQUENCE LQVIKKTETD MSLHPLLQEI YKDL 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 203 Q HA 0.000 nan 4.340 nan 0.000 0.214 203 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 203 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 203 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 204 L N 1.623 122.844 121.223 -0.003 0.000 2.628 204 L HA 0.605 4.945 4.340 -0.000 0.000 0.274 204 L C 0.434 177.303 176.870 -0.002 0.000 1.209 204 L CA 0.846 55.684 54.840 -0.002 0.000 0.930 204 L CB -0.474 41.585 42.059 -0.001 0.000 1.183 204 L HN 1.179 nan 8.230 nan 0.000 0.492 205 N N 3.800 122.499 118.700 -0.002 0.000 2.492 205 N HA 0.601 5.341 4.740 -0.000 0.000 0.289 205 N C -1.302 174.207 175.510 -0.000 0.000 1.133 205 N CA -1.562 51.487 53.050 -0.002 0.000 0.961 205 N CB 1.750 40.236 38.487 -0.003 0.000 1.186 205 N HN 0.346 nan 8.380 nan 0.000 0.493 206 P HA -0.105 nan 4.420 nan 0.000 0.222 206 P C 0.148 177.449 177.300 0.002 0.000 1.147 206 P CA 1.141 64.242 63.100 0.002 0.000 0.790 206 P CB 0.340 32.041 31.700 0.002 0.000 0.780 207 E N 0.596 120.796 120.200 0.001 0.000 2.076 207 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 207 E C 2.111 178.711 176.600 0.000 0.000 0.979 207 E CA 1.373 57.773 56.400 0.001 0.000 0.807 207 E CB -0.770 28.930 29.700 0.000 0.000 0.761 207 E HN 0.385 nan 8.360 nan 0.000 0.454 208 S N 0.990 116.689 115.700 -0.002 0.000 2.515 208 S HA 0.128 4.597 4.470 -0.000 0.000 0.231 208 S C 2.051 176.651 174.600 0.001 0.000 0.987 208 S CA 0.632 58.829 58.200 -0.005 0.000 0.936 208 S CB 0.036 63.230 63.200 -0.009 0.000 0.766 208 S HN 0.262 nan 8.310 nan 0.000 0.528 209 A N 2.358 125.180 122.820 0.003 0.000 1.929 209 A HA -0.042 4.277 4.320 -0.000 0.000 0.216 209 A C 1.960 179.550 177.584 0.012 0.000 1.176 209 A CA 1.229 53.270 52.037 0.007 0.000 0.628 209 A CB -0.439 18.565 19.000 0.006 0.000 0.816 209 A HN 0.399 nan 8.150 nan 0.000 0.444 210 D N 0.113 120.519 120.400 0.009 0.000 2.149 210 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 210 D C 2.026 178.338 176.300 0.019 0.000 0.972 210 D CA 0.836 54.842 54.000 0.011 0.000 0.835 210 D CB -0.145 40.658 40.800 0.006 0.000 0.966 210 D HN 0.433 nan 8.370 nan 0.000 0.476 211 L N 0.708 121.940 121.223 0.015 0.000 1.994 211 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 211 L C 2.652 179.539 176.870 0.029 0.000 1.071 211 L CA 0.988 55.839 54.840 0.019 0.000 0.745 211 L CB -0.429 41.631 42.059 0.002 0.000 0.892 211 L HN -0.081 nan 8.230 nan 0.000 0.431 212 R N 0.292 120.805 120.500 0.023 0.000 2.091 212 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 212 R C 2.298 178.631 176.300 0.054 0.000 1.136 212 R CA 1.627 57.746 56.100 0.031 0.000 0.959 212 R CB -0.826 29.487 30.300 0.023 0.000 0.856 212 R HN 0.415 nan 8.270 nan 0.000 0.437 213 A N 0.969 123.820 122.820 0.051 0.000 1.898 213 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 213 A C 2.186 179.830 177.584 0.101 0.000 1.181 213 A CA 0.985 53.061 52.037 0.066 0.000 0.620 213 A CB -0.465 18.559 19.000 0.039 0.000 0.819 213 A HN 0.231 nan 8.150 nan 0.000 0.442 214 L N -0.198 121.077 121.223 0.086 0.000 2.083 214 L HA -0.064 4.275 4.340 -0.000 0.000 0.209 214 L C 2.612 179.584 176.870 0.171 0.000 1.083 214 L CA 2.136 57.050 54.840 0.122 0.000 0.752 214 L CB -0.716 41.394 42.059 0.085 0.000 0.899 214 L HN 0.335 nan 8.230 nan 0.000 0.433 215 A N -0.592 122.303 122.820 0.125 0.000 1.902 215 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 215 A C 2.324 180.010 177.584 0.170 0.000 1.181 215 A CA 1.889 54.000 52.037 0.123 0.000 0.623 215 A CB -0.481 18.561 19.000 0.069 0.000 0.818 215 A HN 0.501 nan 8.150 nan 0.000 0.443 216 K N -1.374 119.127 120.400 0.168 0.000 2.026 216 K HA -0.204 4.115 4.320 -0.000 0.000 0.208 216 K C 2.101 178.829 176.600 0.213 0.000 1.048 216 K CA 1.679 58.087 56.287 0.201 0.000 0.929 216 K CB -0.401 32.191 32.500 0.154 0.000 0.713 216 K HN 0.723 nan 8.250 nan 0.000 0.439 217 H N 1.293 120.433 119.070 0.116 0.000 2.289 217 H HA -0.109 4.446 4.556 -0.001 0.000 0.296 217 H C 1.842 177.258 175.328 0.146 0.000 1.091 217 H CA 1.878 57.986 56.048 0.100 0.000 1.274 217 H CB -0.316 29.486 29.762 0.067 0.000 1.364 217 H HN 0.041 nan 8.280 nan 0.000 0.490 218 L N -0.915 120.345 121.223 0.062 0.000 2.083 218 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 218 L C 2.323 179.377 176.870 0.306 0.000 1.083 218 L CA 1.296 56.214 54.840 0.129 0.000 0.752 218 L CB -0.639 41.569 42.059 0.249 0.000 0.899 218 L HN 0.347 nan 8.230 nan 0.000 0.433 219 Y N 1.160 121.526 120.300 0.111 0.000 2.224 219 Y HA -0.301 4.249 4.550 -0.000 0.000 0.289 219 Y C 2.198 178.206 175.900 0.181 0.000 1.146 219 Y CA 1.668 59.834 58.100 0.109 0.000 1.182 219 Y CB -0.490 38.000 38.460 0.049 0.000 0.983 219 Y HN 0.253 nan 8.280 nan 0.000 0.524 220 D N -0.928 119.481 120.400 0.015 0.000 2.097 220 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 220 D C 2.132 178.409 176.300 -0.039 0.000 0.989 220 D CA 1.914 55.851 54.000 -0.106 0.000 0.827 220 D CB -0.042 40.718 40.800 -0.066 0.000 0.966 220 D HN 0.342 nan 8.370 nan 0.000 0.456 221 S N -1.083 114.623 115.700 0.010 0.000 2.428 221 S HA -0.128 4.342 4.470 -0.000 0.000 0.230 221 S C 1.702 176.442 174.600 0.233 0.000 1.014 221 S CA 0.500 58.740 58.200 0.066 0.000 0.957 221 S CB -0.512 62.684 63.200 -0.007 0.000 0.784 221 S HN 0.436 nan 8.310 nan 0.000 0.499 222 Y N 2.398 122.829 120.300 0.218 0.000 2.114 222 Y HA -0.084 4.466 4.550 -0.000 0.000 0.284 222 Y C 1.883 177.860 175.900 0.128 0.000 1.143 222 Y CA 1.281 59.469 58.100 0.147 0.000 1.135 222 Y CB -0.407 38.159 38.460 0.177 0.000 0.980 222 Y HN 0.137 nan 8.280 nan 0.000 0.499 223 I N 0.414 121.060 120.570 0.125 0.000 2.226 223 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 223 I C 2.213 178.267 176.117 -0.105 0.000 1.100 223 I CA 1.678 62.956 61.300 -0.037 0.000 1.374 223 I CB -0.419 37.502 38.000 -0.132 0.000 1.057 223 I HN 0.201 nan 8.210 nan 0.000 0.413 224 K N 0.272 120.610 120.400 -0.102 0.000 2.148 224 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 224 K C 2.132 178.615 176.600 -0.196 0.000 1.050 224 K CA 1.386 57.601 56.287 -0.120 0.000 0.942 224 K CB -0.086 32.361 32.500 -0.090 0.000 0.724 224 K HN 0.196 nan 8.250 nan 0.000 0.446 225 S N 0.003 115.507 115.700 -0.327 0.000 2.470 225 S HA 0.115 4.585 4.470 -0.000 0.000 0.222 225 S C 0.006 174.111 174.600 -0.825 0.000 1.024 225 S CA 0.299 58.136 58.200 -0.606 0.000 0.931 225 S CB 0.166 62.881 63.200 -0.809 0.000 0.791 225 S HN 0.060 nan 8.310 nan 0.000 0.513 226 F N 1.380 121.161 119.950 -0.282 0.000 2.427 226 F HA 0.429 4.956 4.527 -0.000 0.000 0.348 226 F C -1.960 173.707 175.800 -0.222 0.000 1.125 226 F CA -2.515 55.303 58.000 -0.304 0.000 0.989 226 F CB 0.948 39.641 39.000 -0.512 0.000 1.165 226 F HN -0.116 nan 8.300 nan 0.000 0.442 227 P HA -0.145 nan 4.420 nan 0.000 0.215 227 P C 0.208 177.516 177.300 0.012 0.000 1.157 227 P CA 0.941 64.038 63.100 -0.005 0.000 0.863 227 P CB 0.388 32.087 31.700 -0.002 0.000 0.787 228 L N 0.989 122.226 121.223 0.022 0.000 2.353 228 L HA 0.280 4.620 4.340 -0.000 0.000 0.269 228 L C 0.373 177.253 176.870 0.017 0.000 1.085 228 L CA -0.575 54.280 54.840 0.026 0.000 0.938 228 L CB -0.665 41.413 42.059 0.033 0.000 1.312 228 L HN -0.046 nan 8.230 nan 0.000 0.429 229 T N -0.293 114.284 114.554 0.038 0.000 2.701 229 T HA 0.092 4.442 4.350 -0.000 0.000 0.303 229 T C 1.123 175.890 174.700 0.111 0.000 1.030 229 T CA 0.048 62.201 62.100 0.089 0.000 1.010 229 T CB 0.675 69.650 68.868 0.179 0.000 1.007 229 T HN 0.617 nan 8.240 nan 0.000 0.532 230 K N 0.079 120.576 120.400 0.162 0.000 2.103 230 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 230 K C 2.478 179.139 176.600 0.102 0.000 1.052 230 K CA 0.962 57.323 56.287 0.123 0.000 0.945 230 K CB -0.811 31.766 32.500 0.128 0.000 0.722 230 K HN 0.704 nan 8.250 nan 0.000 0.443 231 A N 1.906 124.796 122.820 0.116 0.000 1.865 231 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 231 A C 2.072 179.700 177.584 0.072 0.000 1.191 231 A CA 1.993 54.084 52.037 0.090 0.000 0.623 231 A CB -0.577 18.488 19.000 0.109 0.000 0.826 231 A HN 0.400 nan 8.150 nan 0.000 0.444 232 K N -0.438 120.008 120.400 0.076 0.000 2.026 232 K HA -0.097 4.222 4.320 -0.000 0.000 0.208 232 K C 2.179 178.813 176.600 0.057 0.000 1.048 232 K CA 1.359 57.682 56.287 0.060 0.000 0.929 232 K CB -0.389 32.146 32.500 0.057 0.000 0.713 232 K HN 0.350 nan 8.250 nan 0.000 0.439 233 A N 1.255 124.115 122.820 0.067 0.000 1.908 233 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 233 A C 2.140 179.761 177.584 0.062 0.000 1.181 233 A CA 1.805 53.886 52.037 0.072 0.000 0.627 233 A CB -0.575 18.476 19.000 0.084 0.000 0.818 233 A HN 0.289 nan 8.150 nan 0.000 0.445 234 R N -0.132 120.402 120.500 0.057 0.000 2.073 234 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 234 R C 2.313 178.627 176.300 0.023 0.000 1.134 234 R CA 1.793 57.917 56.100 0.041 0.000 0.952 234 R CB -0.947 29.378 30.300 0.041 0.000 0.850 234 R HN 0.445 nan 8.270 nan 0.000 0.433 235 A N 0.477 123.314 122.820 0.027 0.000 1.883 235 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 235 A C 2.270 179.857 177.584 0.005 0.000 1.186 235 A CA 1.827 53.873 52.037 0.016 0.000 0.624 235 A CB -0.717 18.297 19.000 0.023 0.000 0.822 235 A HN 0.345 nan 8.150 nan 0.000 0.444 236 I N -0.427 120.150 120.570 0.012 0.000 2.163 236 I HA -0.275 3.894 4.170 -0.000 0.000 0.243 236 I C 2.372 178.466 176.117 -0.039 0.000 1.085 236 I CA 1.292 62.592 61.300 0.000 0.000 1.347 236 I CB -0.436 37.580 38.000 0.025 0.000 1.044 236 I HN 0.289 nan 8.210 nan 0.000 0.408 237 L N 0.240 121.439 121.223 -0.040 0.000 2.093 237 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 237 L C 2.542 179.352 176.870 -0.101 0.000 1.085 237 L CA 1.784 56.563 54.840 -0.102 0.000 0.755 237 L CB -0.850 41.180 42.059 -0.048 0.000 0.904 237 L HN 0.408 nan 8.230 nan 0.000 0.435 238 T N -3.917 110.604 114.554 -0.054 0.000 3.107 238 T HA 0.290 4.639 4.350 -0.000 0.000 0.249 238 T C 1.358 176.030 174.700 -0.047 0.000 1.096 238 T CA 0.458 62.529 62.100 -0.048 0.000 1.012 238 T CB 0.639 69.492 68.868 -0.025 0.000 0.977 238 T HN 0.478 nan 8.240 nan 0.000 0.527 239 G N 1.867 110.638 108.800 -0.048 0.000 2.179 239 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.220 239 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.220 239 G C 0.458 175.343 174.900 -0.025 0.000 0.990 239 G CA -0.106 44.970 45.100 -0.041 0.000 0.646 239 G HN 0.521 nan 8.290 nan 0.000 0.517 240 K N 1.889 122.279 120.400 -0.017 0.000 3.077 240 K HA 0.191 4.510 4.320 -0.000 0.000 0.269 240 K C 0.871 177.467 176.600 -0.006 0.000 0.973 240 K CA 1.009 57.291 56.287 -0.008 0.000 1.162 240 K CB -0.316 32.183 32.500 -0.002 0.000 1.079 240 K HN 0.660 nan 8.250 nan 0.000 0.456 241 T N -4.363 110.184 114.554 -0.012 0.000 2.916 241 T HA 0.383 4.733 4.350 -0.000 0.000 0.292 241 T C 0.520 175.215 174.700 -0.009 0.000 1.064 241 T CA -0.617 61.478 62.100 -0.009 0.000 1.011 241 T CB 2.356 71.216 68.868 -0.014 0.000 1.152 241 T HN -0.010 nan 8.240 nan 0.000 0.510 242 T N -1.108 113.444 114.554 -0.003 0.000 3.351 242 T HA 0.084 4.433 4.350 -0.000 0.000 0.267 242 T C 0.022 174.725 174.700 0.006 0.000 0.841 242 T CA 0.724 62.823 62.100 -0.001 0.000 0.827 242 T CB -0.227 68.641 68.868 -0.001 0.000 1.230 242 T HN 0.822 nan 8.240 nan 0.000 0.696 243 D N 0.319 120.725 120.400 0.009 0.000 2.474 243 D HA 0.226 4.866 4.640 -0.000 0.000 0.213 243 D C 1.095 177.407 176.300 0.020 0.000 1.120 243 D CA -0.116 53.892 54.000 0.015 0.000 0.836 243 D CB 0.251 41.059 40.800 0.013 0.000 1.019 243 D HN 0.332 nan 8.370 nan 0.000 0.507 244 K N 0.342 120.751 120.400 0.016 0.000 2.374 244 K HA 0.212 4.532 4.320 -0.000 0.000 0.202 244 K C 0.209 176.820 176.600 0.019 0.000 1.040 244 K CA -0.166 56.133 56.287 0.020 0.000 1.085 244 K CB 1.204 33.714 32.500 0.016 0.000 0.873 244 K HN -0.149 nan 8.250 nan 0.000 0.539 245 S N 3.633 119.340 115.700 0.012 0.000 2.533 245 S HA 0.110 4.579 4.470 -0.000 0.000 0.282 245 S C -1.891 172.730 174.600 0.035 0.000 1.304 245 S CA -0.901 57.300 58.200 0.001 0.000 1.063 245 S CB 0.354 63.546 63.200 -0.013 0.000 0.881 245 S HN 0.163 nan 8.310 nan 0.000 0.493 246 P HA 0.278 nan 4.420 nan 0.000 0.279 246 P C -0.888 176.492 177.300 0.133 0.000 1.252 246 P CA -0.621 62.546 63.100 0.110 0.000 0.811 246 P CB 0.516 32.293 31.700 0.128 0.000 1.035 247 F N 2.226 122.222 119.950 0.077 0.000 2.421 247 F HA 0.250 4.777 4.527 -0.000 0.000 0.358 247 F C -0.287 175.587 175.800 0.123 0.000 1.115 247 F CA -0.460 57.586 58.000 0.076 0.000 1.160 247 F CB 0.564 39.597 39.000 0.055 0.000 1.123 247 F HN -0.020 nan 8.300 nan 0.000 0.508 248 V N 8.074 127.784 119.914 -0.340 0.000 2.530 248 V HA 0.178 4.298 4.120 -0.000 0.000 0.282 248 V C 0.341 176.421 176.094 -0.024 0.000 1.048 248 V CA -0.366 61.910 62.300 -0.040 0.000 0.997 248 V CB 1.176 33.006 31.823 0.011 0.000 0.987 248 V HN 0.576 nan 8.190 nan 0.000 0.477 249 I N 6.184 126.826 120.570 0.119 0.000 2.354 249 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 249 I C -0.067 175.980 176.117 -0.117 0.000 1.007 249 I CA -0.308 60.957 61.300 -0.058 0.000 1.167 249 I CB 0.873 38.767 38.000 -0.176 0.000 1.320 249 I HN 0.855 nan 8.210 nan 0.000 0.458 250 Y N 3.732 123.879 120.300 -0.255 0.000 2.717 250 Y HA 0.454 5.004 4.550 -0.000 0.000 0.250 250 Y C -0.366 175.504 175.900 -0.050 0.000 1.149 250 Y CA -0.765 57.267 58.100 -0.112 0.000 1.211 250 Y CB 0.304 38.750 38.460 -0.023 0.000 1.289 250 Y HN 0.508 nan 8.280 nan 0.000 0.552 251 D N -1.537 118.432 120.400 -0.717 0.000 2.809 251 D HA 0.044 4.684 4.640 -0.000 0.000 0.336 251 D C 0.221 176.335 176.300 -0.310 0.000 1.367 251 D CA -0.534 53.272 54.000 -0.322 0.000 0.815 251 D CB 0.529 41.081 40.800 -0.414 0.000 1.381 251 D HN -0.011 nan 8.370 nan 0.000 0.471 252 M N 0.664 120.262 119.600 -0.004 0.000 2.067 252 M HA 0.028 4.507 4.480 -0.000 0.000 0.260 252 M C 1.387 177.653 176.300 -0.057 0.000 1.069 252 M CA 1.995 57.318 55.300 0.037 0.000 1.117 252 M CB -1.316 31.329 32.600 0.074 0.000 1.334 252 M HN 0.480 nan 8.290 nan 0.000 0.407 253 N N -0.909 117.741 118.700 -0.084 0.000 2.188 253 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 253 N C 1.819 177.291 175.510 -0.063 0.000 1.018 253 N CA 1.445 54.461 53.050 -0.057 0.000 0.858 253 N CB -0.535 37.930 38.487 -0.036 0.000 0.989 253 N HN 0.348 nan 8.380 nan 0.000 0.426 254 S N 0.094 115.693 115.700 -0.170 0.000 2.368 254 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 254 S C 1.784 176.392 174.600 0.013 0.000 1.030 254 S CA 0.651 58.808 58.200 -0.070 0.000 0.999 254 S CB -0.353 62.602 63.200 -0.408 0.000 0.844 254 S HN 0.259 nan 8.310 nan 0.000 0.459 255 L N 1.477 122.603 121.223 -0.162 0.000 1.989 255 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 255 L C 2.387 179.223 176.870 -0.056 0.000 1.071 255 L CA 2.011 56.775 54.840 -0.127 0.000 0.749 255 L CB -0.657 41.325 42.059 -0.129 0.000 0.890 255 L HN 0.377 nan 8.230 nan 0.000 0.431 256 M N -1.713 117.861 119.600 -0.043 0.000 2.082 256 M HA -0.333 4.146 4.480 -0.000 0.000 0.258 256 M C 2.380 178.639 176.300 -0.067 0.000 1.069 256 M CA 2.514 57.791 55.300 -0.038 0.000 1.102 256 M CB -0.313 32.274 32.600 -0.022 0.000 1.336 256 M HN 0.386 nan 8.290 nan 0.000 0.404 257 M N -0.551 119.016 119.600 -0.055 0.000 2.229 257 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 257 M C 1.928 177.979 176.300 -0.416 0.000 1.063 257 M CA 1.651 56.877 55.300 -0.124 0.000 1.114 257 M CB -0.336 32.292 32.600 0.046 0.000 1.387 257 M HN 0.351 nan 8.290 nan 0.000 0.420 258 G N -0.374 108.158 108.800 -0.447 0.000 2.422 258 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 258 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 258 G C 1.226 175.894 174.900 -0.386 0.000 1.146 258 G CA 0.824 45.493 45.100 -0.719 0.000 0.769 258 G HN 0.519 nan 8.290 nan 0.000 0.547 259 E N 1.102 121.176 120.200 -0.211 0.000 2.068 259 E HA -0.254 4.096 4.350 -0.000 0.000 0.207 259 E C 2.035 178.552 176.600 -0.138 0.000 1.032 259 E CA 1.639 57.959 56.400 -0.133 0.000 0.839 259 E CB -0.388 29.257 29.700 -0.091 0.000 0.758 259 E HN 0.459 nan 8.360 nan 0.000 0.457 260 D N 0.663 120.968 120.400 -0.158 0.000 2.723 260 D HA -0.277 4.363 4.640 -0.000 0.000 0.208 260 D C 1.952 178.189 176.300 -0.104 0.000 1.050 260 D CA 2.692 56.615 54.000 -0.127 0.000 0.893 260 D CB -0.258 40.455 40.800 -0.145 0.000 1.062 260 D HN 0.282 nan 8.370 nan 0.000 0.478 261 K N 0.785 121.111 120.400 -0.123 0.000 2.167 261 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 261 K C 1.378 177.947 176.600 -0.051 0.000 1.052 261 K CA 0.332 56.574 56.287 -0.074 0.000 0.956 261 K CB -0.261 32.201 32.500 -0.063 0.000 0.735 261 K HN 0.280 nan 8.250 nan 0.000 0.451 272 E N -2.579 117.596 120.200 -0.042 0.000 2.694 272 E HA 0.571 4.920 4.350 -0.000 0.000 0.142 272 E C 0.355 176.934 176.600 -0.035 0.000 0.861 272 E CA 1.935 58.306 56.400 -0.048 0.000 1.387 272 E CB -0.381 29.293 29.700 -0.043 0.000 0.989 272 E HN 2.256 nan 8.360 nan 0.000 0.462 273 Q N -1.231 118.552 119.800 -0.029 0.000 2.257 273 Q HA 0.855 5.195 4.340 -0.000 0.000 0.423 273 Q C -0.226 175.762 176.000 -0.020 0.000 0.482 273 Q CA 0.323 56.113 55.803 -0.022 0.000 1.035 273 Q CB 0.360 29.089 28.738 -0.015 0.000 0.805 273 Q HN 0.833 nan 8.270 nan 0.000 0.382 274 S N -0.217 115.474 115.700 -0.014 0.000 2.596 274 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 274 S C -0.593 174.002 174.600 -0.008 0.000 1.155 274 S CA -0.063 58.130 58.200 -0.012 0.000 0.827 274 S CB 2.053 65.245 63.200 -0.013 0.000 1.130 274 S HN 0.969 nan 8.310 nan 0.000 0.467 275 K N 1.263 121.657 120.400 -0.010 0.000 2.780 275 K HA 0.387 4.707 4.320 -0.000 0.000 0.285 275 K C -0.570 176.019 176.600 -0.018 0.000 2.287 275 K CA -0.279 56.002 56.287 -0.009 0.000 1.226 275 K CB 0.231 32.728 32.500 -0.005 0.000 2.852 275 K HN 0.606 nan 8.250 nan 0.000 0.573 276 E N 0.814 120.994 120.200 -0.034 0.000 2.336 276 E HA 0.407 4.757 4.350 -0.000 0.000 0.267 276 E C 0.777 177.332 176.600 -0.075 0.000 0.906 276 E CA -0.653 55.715 56.400 -0.054 0.000 0.781 276 E CB 2.545 32.202 29.700 -0.072 0.000 1.261 276 E HN 0.074 nan 8.360 nan 0.000 0.436 277 V N 2.639 122.512 119.914 -0.068 0.000 2.214 277 V HA -0.303 3.817 4.120 -0.000 0.000 0.244 277 V C 2.297 178.308 176.094 -0.138 0.000 1.045 277 V CA 2.547 64.816 62.300 -0.051 0.000 0.993 277 V CB -1.316 30.500 31.823 -0.012 0.000 0.633 277 V HN 0.911 nan 8.190 nan 0.000 0.449 278 A N -0.188 122.476 122.820 -0.259 0.000 1.985 278 A HA -0.283 4.036 4.320 -0.000 0.000 0.223 278 A C 2.172 179.362 177.584 -0.657 0.000 1.189 278 A CA 2.701 54.436 52.037 -0.503 0.000 0.658 278 A CB -0.811 17.757 19.000 -0.720 0.000 0.820 278 A HN 0.596 nan 8.150 nan 0.000 0.464 279 I N -2.123 118.138 120.570 -0.515 0.000 2.480 279 I HA -0.120 4.049 4.170 -0.000 0.000 0.251 279 I C 2.639 178.724 176.117 -0.053 0.000 1.124 279 I CA 1.256 62.381 61.300 -0.292 0.000 1.444 279 I CB -0.304 37.599 38.000 -0.163 0.000 1.098 279 I HN 0.361 nan 8.210 nan 0.000 0.428 280 R N 1.467 121.935 120.500 -0.054 0.000 2.115 280 R HA -0.095 4.244 4.340 -0.000 0.000 0.230 280 R C 2.194 178.510 176.300 0.026 0.000 1.111 280 R CA 1.259 57.358 56.100 -0.002 0.000 0.976 280 R CB -0.071 30.226 30.300 -0.004 0.000 0.870 280 R HN 0.290 nan 8.270 nan 0.000 0.445 281 I N -0.329 120.259 120.570 0.029 0.000 2.233 281 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 281 I C 1.937 178.115 176.117 0.102 0.000 1.093 281 I CA 0.852 62.199 61.300 0.078 0.000 1.380 281 I CB -0.341 37.720 38.000 0.102 0.000 1.067 281 I HN 0.138 nan 8.210 nan 0.000 0.413 282 F N 2.039 121.949 119.950 -0.066 0.000 2.095 282 F HA -0.266 4.261 4.527 -0.001 0.000 0.298 282 F C 2.729 178.544 175.800 0.026 0.000 1.104 282 F CA 1.699 59.684 58.000 -0.025 0.000 1.232 282 F CB -0.429 38.564 39.000 -0.012 0.000 0.987 282 F HN 0.064 nan 8.300 nan 0.000 0.475 283 Q N 0.237 120.075 119.800 0.063 0.000 2.152 283 Q HA -0.167 4.172 4.340 -0.000 0.000 0.206 283 Q C 2.544 178.541 176.000 -0.004 0.000 0.985 283 Q CA 1.418 57.227 55.803 0.010 0.000 0.863 283 Q CB -1.452 27.319 28.738 0.054 0.000 0.904 283 Q HN 0.581 nan 8.270 nan 0.000 0.422 284 G N 0.877 109.686 108.800 0.014 0.000 2.514 284 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 284 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 284 G C 1.710 176.638 174.900 0.047 0.000 1.198 284 G CA 1.297 46.426 45.100 0.048 0.000 0.780 284 G HN 0.443 nan 8.290 nan 0.000 0.565 285 C N 0.280 119.559 119.300 -0.034 0.000 2.413 285 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 285 C C 2.932 177.850 174.990 -0.120 0.000 1.236 285 C CA 1.007 59.984 59.018 -0.068 0.000 1.735 285 C CB -1.131 26.552 27.740 -0.096 0.000 2.031 285 C HN 0.529 nan 8.230 nan 0.000 0.474 286 Q N -0.118 119.540 119.800 -0.236 0.000 2.029 286 Q HA -0.293 4.047 4.340 -0.000 0.000 0.209 286 Q C 2.081 178.054 176.000 -0.046 0.000 0.999 286 Q CA 2.224 57.925 55.803 -0.169 0.000 0.857 286 Q CB -0.647 28.000 28.738 -0.151 0.000 0.926 286 Q HN 0.791 nan 8.270 nan 0.000 0.415 287 F N 1.604 121.512 119.950 -0.071 0.000 2.095 287 F HA -0.258 4.268 4.527 -0.000 0.000 0.298 287 F C 2.594 178.360 175.800 -0.058 0.000 1.104 287 F CA 1.741 59.725 58.000 -0.027 0.000 1.232 287 F CB -0.089 38.911 39.000 -0.000 0.000 0.987 287 F HN -0.065 nan 8.300 nan 0.000 0.475 288 R N 0.718 121.199 120.500 -0.032 0.000 2.096 288 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 288 R C 2.139 178.300 176.300 -0.232 0.000 1.139 288 R CA 2.271 58.306 56.100 -0.109 0.000 0.952 288 R CB -1.268 29.036 30.300 0.006 0.000 0.854 288 R HN 0.277 nan 8.270 nan 0.000 0.436 289 S N -0.444 115.128 115.700 -0.213 0.000 2.423 289 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 289 S C 1.837 176.235 174.600 -0.337 0.000 1.014 289 S CA 1.042 59.088 58.200 -0.256 0.000 0.965 289 S CB -0.134 62.933 63.200 -0.221 0.000 0.785 289 S HN 0.192 nan 8.310 nan 0.000 0.495 290 V N 1.775 121.436 119.914 -0.422 0.000 2.343 290 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 290 V C 2.281 178.115 176.094 -0.433 0.000 1.051 290 V CA 1.644 63.633 62.300 -0.518 0.000 1.036 290 V CB -0.585 30.825 31.823 -0.687 0.000 0.654 290 V HN 0.495 nan 8.190 nan 0.000 0.451 291 E N 0.107 120.028 120.200 -0.465 0.000 2.106 291 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 291 E C 2.344 178.815 176.600 -0.215 0.000 0.984 291 E CA 1.115 57.318 56.400 -0.329 0.000 0.806 291 E CB -0.259 29.248 29.700 -0.322 0.000 0.750 291 E HN 0.607 nan 8.360 nan 0.000 0.458 292 A N 0.858 123.553 122.820 -0.208 0.000 1.898 292 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 292 A C 2.468 179.967 177.584 -0.141 0.000 1.181 292 A CA 0.984 52.940 52.037 -0.135 0.000 0.620 292 A CB -0.633 18.267 19.000 -0.167 0.000 0.819 292 A HN 0.104 nan 8.150 nan 0.000 0.442 293 V N 0.076 119.858 119.914 -0.221 0.000 2.282 293 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 293 V C 2.679 178.679 176.094 -0.156 0.000 1.057 293 V CA 2.465 64.637 62.300 -0.213 0.000 1.032 293 V CB -1.010 30.656 31.823 -0.262 0.000 0.645 293 V HN 0.666 nan 8.190 nan 0.000 0.447 294 Q N -0.519 119.181 119.800 -0.167 0.000 2.096 294 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 294 Q C 2.283 178.202 176.000 -0.136 0.000 0.982 294 Q CA 2.132 57.852 55.803 -0.139 0.000 0.850 294 Q CB -0.197 28.455 28.738 -0.144 0.000 0.901 294 Q HN 0.707 nan 8.270 nan 0.000 0.422 295 E N 0.436 120.552 120.200 -0.140 0.000 2.031 295 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 295 E C 1.944 178.422 176.600 -0.203 0.000 0.994 295 E CA 1.085 57.357 56.400 -0.213 0.000 0.800 295 E CB -0.080 29.529 29.700 -0.150 0.000 0.752 295 E HN 0.305 nan 8.360 nan 0.000 0.447 296 I N 0.965 121.535 120.570 0.000 0.000 2.264 296 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 296 I C 2.330 178.438 176.117 -0.015 0.000 1.111 296 I CA 1.188 62.548 61.300 0.101 0.000 1.382 296 I CB -0.430 37.613 38.000 0.072 0.000 1.060 296 I HN 0.149 nan 8.210 nan 0.000 0.418 297 T N -0.197 114.310 114.554 -0.079 0.000 2.746 297 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 297 T C 1.802 176.433 174.700 -0.114 0.000 1.039 297 T CA 1.703 63.745 62.100 -0.097 0.000 1.142 297 T CB -0.249 68.576 68.868 -0.070 0.000 0.866 297 T HN 0.317 nan 8.240 nan 0.000 0.444 298 E N 0.678 120.807 120.200 -0.119 0.000 2.085 298 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 298 E C 1.871 178.391 176.600 -0.133 0.000 0.994 298 E CA 1.364 57.686 56.400 -0.131 0.000 0.801 298 E CB -0.633 28.965 29.700 -0.171 0.000 0.743 298 E HN 0.627 nan 8.360 nan 0.000 0.453 299 Y N 0.527 120.661 120.300 -0.277 0.000 2.163 299 Y HA -0.095 4.455 4.550 -0.001 0.000 0.288 299 Y C 2.152 177.942 175.900 -0.183 0.000 1.136 299 Y CA 1.881 59.847 58.100 -0.222 0.000 1.147 299 Y CB -0.979 37.389 38.460 -0.153 0.000 0.987 299 Y HN 0.109 nan 8.280 nan 0.000 0.509 300 A N 1.127 123.740 122.820 -0.345 0.000 1.869 300 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 300 A C 2.223 179.430 177.584 -0.629 0.000 1.203 300 A CA 2.659 54.279 52.037 -0.695 0.000 0.638 300 A CB -0.843 17.590 19.000 -0.945 0.000 0.831 300 A HN 0.559 nan 8.150 nan 0.000 0.450 301 K N 0.250 120.451 120.400 -0.333 0.000 2.228 301 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 301 K C 2.199 178.763 176.600 -0.060 0.000 1.045 301 K CA 1.679 57.938 56.287 -0.047 0.000 0.931 301 K CB -0.397 32.101 32.500 -0.003 0.000 0.727 301 K HN 0.708 nan 8.250 nan 0.000 0.458 302 S N 0.958 116.548 115.700 -0.184 0.000 2.489 302 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 302 S C 0.987 175.554 174.600 -0.055 0.000 0.995 302 S CA -0.048 58.081 58.200 -0.119 0.000 0.934 302 S CB -0.408 62.657 63.200 -0.226 0.000 0.771 302 S HN 0.155 nan 8.310 nan 0.000 0.522 303 I N 3.477 123.937 120.570 -0.184 0.000 2.578 303 I HA 0.151 4.321 4.170 -0.000 0.000 0.286 303 I C -2.379 173.779 176.117 0.069 0.000 1.126 303 I CA -1.930 59.326 61.300 -0.074 0.000 1.380 303 I CB 0.127 38.046 38.000 -0.135 0.000 1.408 303 I HN 0.037 nan 8.210 nan 0.000 0.532 304 P HA -0.079 nan 4.420 nan 0.000 0.253 304 P C 0.878 178.216 177.300 0.063 0.000 1.159 304 P CA 1.000 64.128 63.100 0.046 0.000 0.779 304 P CB 0.240 31.941 31.700 0.003 0.000 0.745 305 G N 3.025 111.864 108.800 0.065 0.000 2.254 305 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.225 305 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.225 305 G C 0.832 175.780 174.900 0.080 0.000 1.003 305 G CA 0.089 45.222 45.100 0.056 0.000 0.622 305 G HN 0.487 nan 8.290 nan 0.000 0.507 306 F N 2.327 122.266 119.950 -0.018 0.000 2.161 306 F HA -0.015 4.511 4.527 -0.000 0.000 0.300 306 F C 2.613 178.402 175.800 -0.018 0.000 1.089 306 F CA 2.909 60.898 58.000 -0.019 0.000 1.282 306 F CB 0.020 39.000 39.000 -0.033 0.000 1.010 306 F HN 0.406 nan 8.300 nan 0.000 0.485 307 V N -2.398 117.565 119.914 0.082 0.000 2.951 307 V HA -0.115 4.004 4.120 -0.000 0.000 0.255 307 V C 1.597 177.640 176.094 -0.084 0.000 1.088 307 V CA 1.859 64.150 62.300 -0.016 0.000 1.109 307 V CB -1.305 30.560 31.823 0.071 0.000 0.724 307 V HN 0.364 nan 8.190 nan 0.000 0.471 308 N N 0.702 119.364 118.700 -0.062 0.000 2.381 308 N HA 0.093 4.833 4.740 -0.000 0.000 0.182 308 N C 0.600 176.053 175.510 -0.096 0.000 1.025 308 N CA 0.313 53.327 53.050 -0.060 0.000 0.888 308 N CB -0.195 38.272 38.487 -0.033 0.000 0.965 308 N HN 0.442 nan 8.380 nan 0.000 0.438 309 L N 1.015 122.142 121.223 -0.160 0.000 2.476 309 L HA 0.003 4.342 4.340 -0.000 0.000 0.264 309 L C 0.793 177.565 176.870 -0.164 0.000 1.224 309 L CA -0.416 54.319 54.840 -0.175 0.000 0.821 309 L CB 0.127 42.028 42.059 -0.264 0.000 1.101 309 L HN 0.128 nan 8.230 nan 0.000 0.488 310 D N 0.422 120.747 120.400 -0.124 0.000 2.474 310 D HA -0.101 4.539 4.640 -0.000 0.000 0.232 310 D C 0.573 176.801 176.300 -0.121 0.000 1.177 310 D CA 0.018 53.961 54.000 -0.094 0.000 0.876 310 D CB 0.890 41.649 40.800 -0.068 0.000 1.208 310 D HN 0.330 nan 8.370 nan 0.000 0.464 311 L N 3.820 124.991 121.223 -0.087 0.000 2.179 311 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 311 L C 1.541 178.372 176.870 -0.066 0.000 1.096 311 L CA 1.467 56.256 54.840 -0.085 0.000 0.779 311 L CB -0.870 41.158 42.059 -0.051 0.000 0.922 311 L HN 0.421 nan 8.230 nan 0.000 0.443 312 N N -0.172 118.501 118.700 -0.046 0.000 2.084 312 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 312 N C 1.379 176.876 175.510 -0.021 0.000 1.030 312 N CA 1.641 54.678 53.050 -0.022 0.000 0.849 312 N CB -0.260 38.220 38.487 -0.012 0.000 1.012 312 N HN 0.330 nan 8.380 nan 0.000 0.423 313 D N 0.664 121.036 120.400 -0.046 0.000 2.144 313 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 313 D C 1.846 178.106 176.300 -0.066 0.000 0.984 313 D CA 0.776 54.751 54.000 -0.042 0.000 0.834 313 D CB -0.286 40.475 40.800 -0.065 0.000 0.955 313 D HN 0.388 nan 8.370 nan 0.000 0.465 314 Q N 0.307 120.005 119.800 -0.171 0.000 2.077 314 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 314 Q C 2.400 178.428 176.000 0.047 0.000 0.989 314 Q CA 1.181 56.834 55.803 -0.251 0.000 0.853 314 Q CB -0.111 28.437 28.738 -0.317 0.000 0.907 314 Q HN 0.200 nan 8.270 nan 0.000 0.418 315 V N 0.457 120.389 119.914 0.030 0.000 2.295 315 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 315 V C 2.266 178.409 176.094 0.082 0.000 1.049 315 V CA 2.167 64.501 62.300 0.058 0.000 1.024 315 V CB -0.977 30.862 31.823 0.027 0.000 0.648 315 V HN 0.429 nan 8.190 nan 0.000 0.447 316 T N 0.807 115.419 114.554 0.096 0.000 2.635 316 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 316 T C 1.885 176.734 174.700 0.248 0.000 1.040 316 T CA 1.970 64.177 62.100 0.178 0.000 1.156 316 T CB -0.409 68.552 68.868 0.155 0.000 0.863 316 T HN 0.314 nan 8.240 nan 0.000 0.430 317 L N 0.361 121.705 121.223 0.202 0.000 1.990 317 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 317 L C 2.595 179.589 176.870 0.207 0.000 1.072 317 L CA 1.452 56.431 54.840 0.231 0.000 0.755 317 L CB -0.769 41.475 42.059 0.308 0.000 0.889 317 L HN 0.261 nan 8.230 nan 0.000 0.432 318 L N -0.350 120.983 121.223 0.183 0.000 2.056 318 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 318 L C 2.722 179.598 176.870 0.010 0.000 1.078 318 L CA 1.199 56.088 54.840 0.082 0.000 0.749 318 L CB -0.506 41.598 42.059 0.075 0.000 0.901 318 L HN 0.256 nan 8.230 nan 0.000 0.433 319 K N -0.293 120.101 120.400 -0.009 0.000 2.113 319 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 319 K C 1.956 178.407 176.600 -0.249 0.000 1.047 319 K CA 1.924 58.113 56.287 -0.163 0.000 0.928 319 K CB -0.107 32.252 32.500 -0.236 0.000 0.716 319 K HN 0.238 nan 8.250 nan 0.000 0.446 320 Y N -1.454 118.865 120.300 0.032 0.000 2.479 320 Y HA 0.160 4.710 4.550 -0.000 0.000 0.283 320 Y C 2.316 178.233 175.900 0.028 0.000 1.109 320 Y CA 0.614 58.739 58.100 0.042 0.000 1.239 320 Y CB -0.011 38.471 38.460 0.036 0.000 1.108 320 Y HN 0.141 nan 8.280 nan 0.000 0.548 321 G N -0.478 108.410 108.800 0.147 0.000 2.421 321 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 321 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 321 G C 1.734 176.613 174.900 -0.036 0.000 1.143 321 G CA 0.958 46.090 45.100 0.053 0.000 0.784 321 G HN 0.215 nan 8.290 nan 0.000 0.541 322 V N 0.741 120.602 119.914 -0.089 0.000 2.282 322 V HA -0.279 3.840 4.120 -0.000 0.000 0.249 322 V C 2.508 178.367 176.094 -0.391 0.000 1.057 322 V CA 2.454 64.604 62.300 -0.249 0.000 1.032 322 V CB -0.622 30.991 31.823 -0.350 0.000 0.645 322 V HN 0.520 nan 8.190 nan 0.000 0.447 323 H N -0.655 118.286 119.070 -0.216 0.000 2.436 323 H HA -0.022 4.534 4.556 -0.000 0.000 0.294 323 H C 2.310 177.479 175.328 -0.264 0.000 1.048 323 H CA 1.213 57.072 56.048 -0.314 0.000 1.353 323 H CB 0.036 29.702 29.762 -0.161 0.000 1.414 323 H HN 0.503 nan 8.280 nan 0.000 0.536 324 E N 0.301 120.492 120.200 -0.015 0.000 2.110 324 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 324 E C 1.715 178.260 176.600 -0.092 0.000 0.988 324 E CA 0.970 57.359 56.400 -0.018 0.000 0.804 324 E CB 0.056 29.746 29.700 -0.017 0.000 0.745 324 E HN 0.495 nan 8.360 nan 0.000 0.458 325 I N 0.583 121.065 120.570 -0.147 0.000 2.500 325 I HA -0.195 3.975 4.170 -0.000 0.000 0.252 325 I C 2.238 178.227 176.117 -0.213 0.000 1.142 325 I CA 0.670 61.873 61.300 -0.161 0.000 1.451 325 I CB -0.047 37.866 38.000 -0.145 0.000 1.093 325 I HN 0.109 nan 8.210 nan 0.000 0.430 326 I N -0.088 120.276 120.570 -0.344 0.000 2.202 326 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 326 I C 2.289 178.214 176.117 -0.321 0.000 1.091 326 I CA 1.592 62.637 61.300 -0.425 0.000 1.368 326 I CB -0.226 37.370 38.000 -0.674 0.000 1.058 326 I HN 0.158 nan 8.210 nan 0.000 0.410 327 Y N 0.424 120.690 120.300 -0.057 0.000 2.373 327 Y HA -0.130 4.420 4.550 -0.001 0.000 0.293 327 Y C 2.753 178.681 175.900 0.047 0.000 1.129 327 Y CA 0.782 58.877 58.100 -0.008 0.000 1.226 327 Y CB -1.433 37.007 38.460 -0.033 0.000 1.000 327 Y HN 0.112 nan 8.280 nan 0.000 0.549 328 T N -0.135 114.473 114.554 0.089 0.000 2.701 328 T HA -0.184 4.166 4.350 -0.000 0.000 0.263 328 T C 2.018 176.739 174.700 0.035 0.000 1.040 328 T CA 1.593 63.701 62.100 0.014 0.000 1.147 328 T CB -0.282 68.626 68.868 0.066 0.000 0.865 328 T HN 0.263 nan 8.240 nan 0.000 0.426 329 M N 0.332 119.926 119.600 -0.011 0.000 2.254 329 M HA 0.072 4.551 4.480 -0.000 0.000 0.265 329 M C 2.158 178.458 176.300 0.001 0.000 1.066 329 M CA 0.829 56.106 55.300 -0.037 0.000 1.123 329 M CB -0.341 32.138 32.600 -0.202 0.000 1.388 329 M HN 0.140 nan 8.290 nan 0.000 0.425 330 L N 0.761 121.995 121.223 0.019 0.000 2.261 330 L HA -0.081 4.259 4.340 -0.000 0.000 0.216 330 L C 2.379 179.292 176.870 0.071 0.000 1.114 330 L CA 1.648 56.521 54.840 0.054 0.000 0.777 330 L CB -0.703 41.425 42.059 0.115 0.000 0.910 330 L HN 0.190 nan 8.230 nan 0.000 0.440 331 A N -1.526 121.342 122.820 0.081 0.000 1.930 331 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 331 A C 2.351 179.996 177.584 0.101 0.000 1.175 331 A CA 1.676 53.755 52.037 0.070 0.000 0.627 331 A CB -0.847 18.173 19.000 0.034 0.000 0.815 331 A HN 0.504 nan 8.150 nan 0.000 0.443 332 S N 0.164 115.929 115.700 0.109 0.000 2.402 332 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 332 S C 1.298 175.962 174.600 0.106 0.000 1.030 332 S CA 1.519 59.782 58.200 0.106 0.000 1.003 332 S CB -0.427 62.831 63.200 0.097 0.000 0.813 332 S HN 0.561 nan 8.310 nan 0.000 0.477 333 L N 0.029 121.317 121.223 0.109 0.000 2.685 333 L HA 0.372 4.712 4.340 -0.000 0.000 0.233 333 L C 0.085 177.075 176.870 0.200 0.000 1.173 333 L CA -0.034 54.890 54.840 0.141 0.000 0.961 333 L CB -0.599 41.532 42.059 0.120 0.000 1.217 333 L HN 0.238 nan 8.230 nan 0.000 0.478 334 M N 0.577 120.292 119.600 0.191 0.000 2.690 334 M HA 0.440 4.919 4.480 -0.000 0.000 0.302 334 M C -1.041 175.416 176.300 0.261 0.000 1.234 334 M CA -0.606 54.854 55.300 0.267 0.000 0.853 334 M CB 2.455 35.183 32.600 0.212 0.000 1.748 334 M HN 0.062 nan 8.290 nan 0.000 0.469 335 N N -0.965 117.933 118.700 0.330 0.000 2.732 335 N HA 0.316 5.056 4.740 -0.000 0.000 0.259 335 N C -0.378 175.280 175.510 0.247 0.000 1.402 335 N CA -1.157 52.037 53.050 0.239 0.000 0.829 335 N CB 0.747 39.353 38.487 0.198 0.000 1.495 335 N HN 0.667 nan 8.380 nan 0.000 0.511 336 K N -1.192 119.300 120.400 0.155 0.000 2.304 336 K HA -0.222 4.098 4.320 -0.000 0.000 0.204 336 K C -0.359 176.241 176.600 0.001 0.000 1.044 336 K CA 1.767 58.109 56.287 0.091 0.000 0.932 336 K CB -0.283 32.249 32.500 0.055 0.000 0.735 336 K HN 0.469 nan 8.250 nan 0.000 0.468 337 D N 0.365 120.814 120.400 0.082 0.000 2.367 337 D HA 0.157 4.797 4.640 -0.000 0.000 0.207 337 D C 0.857 177.155 176.300 -0.003 0.000 1.034 337 D CA 0.932 54.967 54.000 0.059 0.000 0.861 337 D CB 1.102 42.014 40.800 0.188 0.000 0.943 337 D HN 0.482 nan 8.370 nan 0.000 0.515 338 G N -0.707 108.121 108.800 0.047 0.000 2.325 338 G HA2 0.362 4.321 3.960 -0.000 0.000 0.295 338 G HA3 0.362 4.321 3.960 -0.000 0.000 0.295 338 G C -2.050 172.832 174.900 -0.030 0.000 1.274 338 G CA -0.259 44.660 45.100 -0.302 0.000 0.857 338 G HN 0.044 nan 8.290 nan 0.000 0.499 339 V N 0.058 119.723 119.914 -0.415 0.000 2.888 339 V HA 0.687 4.806 4.120 -0.000 0.000 0.309 339 V C -0.517 175.580 176.094 0.005 0.000 1.114 339 V CA -0.815 61.481 62.300 -0.006 0.000 0.940 339 V CB 1.646 33.526 31.823 0.096 0.000 1.021 339 V HN 0.817 nan 8.190 nan 0.000 0.426 340 L N 6.710 128.087 121.223 0.256 0.000 2.439 340 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 340 L C 0.121 177.088 176.870 0.162 0.000 1.179 340 L CA 0.158 55.167 54.840 0.281 0.000 0.828 340 L CB 0.985 43.199 42.059 0.257 0.000 1.106 340 L HN 0.714 nan 8.230 nan 0.000 0.467 341 I N -1.525 119.139 120.570 0.156 0.000 3.279 341 I HA 0.446 4.616 4.170 -0.000 0.000 0.315 341 I C 0.238 176.422 176.117 0.111 0.000 1.187 341 I CA -0.984 60.386 61.300 0.118 0.000 0.953 341 I CB 1.973 40.040 38.000 0.112 0.000 1.279 341 I HN 0.543 nan 8.210 nan 0.000 0.465 342 S N 1.869 117.625 115.700 0.092 0.000 3.524 342 S HA -0.211 4.259 4.470 -0.000 0.000 0.377 342 S C 0.572 175.219 174.600 0.077 0.000 0.949 342 S CA 1.573 59.822 58.200 0.081 0.000 1.264 342 S CB -1.619 61.625 63.200 0.074 0.000 0.918 342 S HN 1.068 nan 8.310 nan 0.000 0.517 343 E N -1.500 118.744 120.200 0.073 0.000 2.883 343 E HA -0.267 4.083 4.350 -0.000 0.000 0.271 343 E C 1.045 177.689 176.600 0.074 0.000 1.049 343 E CA 1.031 57.470 56.400 0.064 0.000 0.817 343 E CB -1.900 27.832 29.700 0.053 0.000 1.407 343 E HN 1.878 nan 8.360 nan 0.000 0.434 344 G N -0.510 108.347 108.800 0.096 0.000 2.176 344 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.232 344 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.232 344 G C 0.663 175.632 174.900 0.115 0.000 0.986 344 G CA 0.411 45.577 45.100 0.109 0.000 0.643 344 G HN 0.365 nan 8.290 nan 0.000 0.522 345 Q N 0.036 119.901 119.800 0.109 0.000 2.297 345 Q HA 0.314 4.654 4.340 -0.000 0.000 0.204 345 Q C 1.462 177.563 176.000 0.169 0.000 0.962 345 Q CA 0.908 56.780 55.803 0.115 0.000 0.879 345 Q CB 0.303 29.093 28.738 0.087 0.000 0.947 345 Q HN 0.683 nan 8.270 nan 0.000 0.462 346 G N -0.028 108.885 108.800 0.188 0.000 2.605 346 G HA2 0.536 4.496 3.960 -0.000 0.000 0.296 346 G HA3 0.536 4.496 3.960 -0.000 0.000 0.296 346 G C -1.981 173.107 174.900 0.313 0.000 1.304 346 G CA -0.545 44.706 45.100 0.253 0.000 0.941 346 G HN 0.088 nan 8.290 nan 0.000 0.475 347 F N 1.125 121.151 119.950 0.127 0.000 2.579 347 F HA 0.635 5.162 4.527 -0.000 0.000 0.325 347 F C -0.372 175.500 175.800 0.120 0.000 1.162 347 F CA -1.042 57.026 58.000 0.113 0.000 0.946 347 F CB 2.128 41.174 39.000 0.078 0.000 1.211 347 F HN 0.384 nan 8.300 nan 0.000 0.447 348 M N 6.335 125.792 119.600 -0.238 0.000 2.113 348 M HA 0.297 4.777 4.480 -0.000 0.000 0.352 348 M C 0.001 176.103 176.300 -0.331 0.000 1.170 348 M CA -0.503 54.714 55.300 -0.139 0.000 1.053 348 M CB 1.113 33.749 32.600 0.060 0.000 1.601 348 M HN 0.784 nan 8.290 nan 0.000 0.459 349 T N 1.142 115.613 114.554 -0.139 0.000 2.926 349 T HA 0.163 4.513 4.350 -0.000 0.000 0.307 349 T C 1.010 175.679 174.700 -0.053 0.000 1.059 349 T CA -0.378 61.657 62.100 -0.108 0.000 1.122 349 T CB 0.974 69.902 68.868 0.099 0.000 0.972 349 T HN 0.913 nan 8.240 nan 0.000 0.545 350 R N 0.810 121.158 120.500 -0.254 0.000 2.105 350 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 350 R C 2.029 178.242 176.300 -0.144 0.000 1.135 350 R CA 1.576 57.383 56.100 -0.489 0.000 0.967 350 R CB -0.148 29.606 30.300 -0.910 0.000 0.861 350 R HN 0.740 nan 8.270 nan 0.000 0.442 351 E N -0.180 119.998 120.200 -0.038 0.000 2.150 351 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 351 E C 1.618 178.291 176.600 0.121 0.000 0.985 351 E CA 0.828 57.254 56.400 0.042 0.000 0.814 351 E CB -0.314 29.427 29.700 0.068 0.000 0.752 351 E HN 0.346 nan 8.360 nan 0.000 0.466 352 F N 1.422 121.389 119.950 0.028 0.000 2.113 352 F HA -0.113 4.414 4.527 -0.001 0.000 0.297 352 F C 2.080 177.916 175.800 0.059 0.000 1.103 352 F CA 1.034 59.059 58.000 0.042 0.000 1.248 352 F CB -0.305 38.719 39.000 0.041 0.000 0.999 352 F HN -0.098 nan 8.300 nan 0.000 0.475 353 L N 0.457 121.732 121.223 0.087 0.000 1.994 353 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 353 L C 2.450 179.336 176.870 0.027 0.000 1.071 353 L CA 1.905 56.773 54.840 0.046 0.000 0.745 353 L CB -0.785 41.429 42.059 0.258 0.000 0.892 353 L HN 0.064 nan 8.230 nan 0.000 0.431 354 K N 0.057 120.494 120.400 0.061 0.000 2.574 354 K HA -0.107 4.213 4.320 -0.000 0.000 0.193 354 K C 1.640 178.245 176.600 0.008 0.000 1.035 354 K CA 1.144 57.462 56.287 0.053 0.000 0.982 354 K CB 0.098 32.624 32.500 0.043 0.000 0.795 354 K HN 0.380 nan 8.250 nan 0.000 0.491 355 S N -0.740 114.932 115.700 -0.048 0.000 2.540 355 S HA 0.186 4.655 4.470 -0.000 0.000 0.222 355 S C 0.691 175.230 174.600 -0.102 0.000 1.008 355 S CA -0.666 57.498 58.200 -0.061 0.000 0.939 355 S CB -0.058 63.109 63.200 -0.055 0.000 0.865 355 S HN 0.099 nan 8.310 nan 0.000 0.499 356 L N 2.199 123.335 121.223 -0.144 0.000 2.472 356 L HA 0.165 4.505 4.340 -0.000 0.000 0.273 356 L C 1.355 178.226 176.870 0.001 0.000 1.254 356 L CA -0.389 54.370 54.840 -0.135 0.000 0.823 356 L CB 0.206 42.196 42.059 -0.115 0.000 1.096 356 L HN 0.290 nan 8.230 nan 0.000 0.521 357 R N 1.637 122.151 120.500 0.024 0.000 2.494 357 R HA -0.102 4.237 4.340 -0.000 0.000 0.291 357 R C 0.805 177.226 176.300 0.202 0.000 0.953 357 R CA -0.267 55.898 56.100 0.109 0.000 1.098 357 R CB 0.515 30.881 30.300 0.109 0.000 0.911 357 R HN 0.555 nan 8.270 nan 0.000 0.407 358 K N 4.686 125.142 120.400 0.094 0.000 2.298 358 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 358 K C -0.665 175.935 176.600 -0.000 0.000 0.807 358 K CA 2.453 58.763 56.287 0.039 0.000 1.023 358 K CB -2.195 30.312 32.500 0.012 0.000 1.086 358 K HN 0.634 nan 8.250 nan 0.000 0.566 359 P HA -0.049 nan 4.420 nan 0.000 0.234 359 P C 1.209 178.313 177.300 -0.325 0.000 1.167 359 P CA 1.212 64.149 63.100 -0.271 0.000 0.763 359 P CB -0.061 31.393 31.700 -0.410 0.000 0.835 360 F N 0.123 120.117 119.950 0.072 0.000 2.500 360 F HA 0.317 4.843 4.527 -0.001 0.000 0.285 360 F C 2.482 178.384 175.800 0.170 0.000 1.088 360 F CA 0.485 58.612 58.000 0.212 0.000 1.432 360 F CB -1.319 37.707 39.000 0.045 0.000 1.131 360 F HN -0.131 nan 8.300 nan 0.000 0.582 361 G N -0.297 108.645 108.800 0.236 0.000 3.079 361 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.205 361 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.205 361 G C 0.323 175.281 174.900 0.098 0.000 1.203 361 G CA 0.711 45.889 45.100 0.130 0.000 0.929 361 G HN 0.228 nan 8.290 nan 0.000 0.498 362 D N -1.611 118.844 120.400 0.091 0.000 2.530 362 D HA 0.091 4.730 4.640 -0.000 0.000 0.253 362 D C 1.089 177.360 176.300 -0.048 0.000 1.338 362 D CA -0.473 53.522 54.000 -0.008 0.000 0.806 362 D CB 0.018 40.748 40.800 -0.116 0.000 1.160 362 D HN 0.265 nan 8.370 nan 0.000 0.514 363 F N 0.335 120.309 119.950 0.041 0.000 2.293 363 F HA 0.051 4.577 4.527 -0.001 0.000 0.297 363 F C 2.187 178.045 175.800 0.095 0.000 1.089 363 F CA 0.913 58.955 58.000 0.071 0.000 1.377 363 F CB 0.303 39.401 39.000 0.164 0.000 1.051 363 F HN -0.073 nan 8.300 nan 0.000 0.511 364 M N -0.473 119.300 119.600 0.289 0.000 2.545 364 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 364 M C 1.904 178.308 176.300 0.174 0.000 1.155 364 M CA 0.908 56.313 55.300 0.176 0.000 1.162 364 M CB -0.159 32.586 32.600 0.243 0.000 1.330 364 M HN -0.096 nan 8.290 nan 0.000 0.479 365 E N 0.611 120.973 120.200 0.270 0.000 2.065 365 E HA -0.188 4.162 4.350 -0.000 0.000 0.201 365 E C -1.012 175.713 176.600 0.207 0.000 1.016 365 E CA 2.236 58.819 56.400 0.306 0.000 0.818 365 E CB -1.353 28.448 29.700 0.168 0.000 0.749 365 E HN 0.294 nan 8.360 nan 0.000 0.453 366 P HA -0.166 nan 4.420 nan 0.000 0.218 366 P C 0.800 178.131 177.300 0.052 0.000 1.148 366 P CA 1.589 64.719 63.100 0.049 0.000 0.822 366 P CB 0.040 31.727 31.700 -0.021 0.000 0.784 367 K N -1.025 119.359 120.400 -0.027 0.000 2.001 367 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 367 K C 2.005 178.596 176.600 -0.015 0.000 1.048 367 K CA 1.422 57.655 56.287 -0.089 0.000 0.932 367 K CB -1.403 30.928 32.500 -0.281 0.000 0.715 367 K HN 0.196 nan 8.250 nan 0.000 0.437 368 F N 2.020 122.030 119.950 0.100 0.000 2.091 368 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 368 F C 2.643 178.497 175.800 0.089 0.000 1.103 368 F CA 1.552 59.604 58.000 0.087 0.000 1.228 368 F CB -0.834 38.209 39.000 0.071 0.000 0.984 368 F HN 0.151 nan 8.300 nan 0.000 0.477 369 E N 0.153 120.522 120.200 0.281 0.000 2.086 369 E HA -0.313 4.036 4.350 -0.000 0.000 0.205 369 E C 2.058 178.787 176.600 0.214 0.000 1.027 369 E CA 2.024 58.547 56.400 0.205 0.000 0.830 369 E CB -0.720 29.079 29.700 0.164 0.000 0.751 369 E HN 0.352 nan 8.360 nan 0.000 0.456 370 F N 0.303 120.295 119.950 0.070 0.000 2.163 370 F HA 0.065 4.592 4.527 -0.000 0.000 0.297 370 F C 1.979 177.856 175.800 0.129 0.000 1.094 370 F CA 1.541 59.585 58.000 0.073 0.000 1.290 370 F CB -0.859 38.147 39.000 0.010 0.000 1.017 370 F HN 0.099 nan 8.300 nan 0.000 0.483 371 A N 0.498 123.220 122.820 -0.164 0.000 1.883 371 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 371 A C 2.223 179.759 177.584 -0.081 0.000 1.186 371 A CA 2.538 54.447 52.037 -0.212 0.000 0.624 371 A CB -1.531 17.465 19.000 -0.007 0.000 0.822 371 A HN 0.314 nan 8.150 nan 0.000 0.444 372 V N -0.606 119.324 119.914 0.027 0.000 2.626 372 V HA -0.191 3.928 4.120 -0.000 0.000 0.252 372 V C 2.367 178.462 176.094 0.001 0.000 1.067 372 V CA 2.304 64.628 62.300 0.040 0.000 1.081 372 V CB -0.768 31.102 31.823 0.078 0.000 0.686 372 V HN 0.460 nan 8.190 nan 0.000 0.468 373 K N 0.105 120.500 120.400 -0.007 0.000 2.021 373 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 373 K C 1.879 178.450 176.600 -0.048 0.000 1.047 373 K CA 1.257 57.546 56.287 0.005 0.000 0.943 373 K CB -0.544 32.006 32.500 0.083 0.000 0.725 373 K HN 0.330 nan 8.250 nan 0.000 0.439 374 F N 1.813 121.542 119.950 -0.368 0.000 2.102 374 F HA -0.198 4.329 4.527 0.000 0.000 0.298 374 F C 1.586 177.229 175.800 -0.261 0.000 1.105 374 F CA 1.551 59.296 58.000 -0.425 0.000 1.239 374 F CB -0.348 38.056 39.000 -0.992 0.000 0.991 374 F HN 0.121 nan 8.300 nan 0.000 0.474 375 N N 0.708 119.347 118.700 -0.103 0.000 2.348 375 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 375 N C 1.859 177.286 175.510 -0.139 0.000 1.019 375 N CA 1.129 54.120 53.050 -0.100 0.000 0.880 375 N CB -0.709 37.772 38.487 -0.010 0.000 0.965 375 N HN 0.420 nan 8.380 nan 0.000 0.437 376 A N 0.625 123.366 122.820 -0.131 0.000 2.019 376 A HA -0.053 4.266 4.320 -0.000 0.000 0.219 376 A C 2.159 179.653 177.584 -0.149 0.000 1.164 376 A CA 0.746 52.720 52.037 -0.105 0.000 0.644 376 A CB -0.534 18.423 19.000 -0.072 0.000 0.805 376 A HN 0.265 nan 8.150 nan 0.000 0.449 377 L N -1.298 119.768 121.223 -0.262 0.000 2.376 377 L HA -0.057 4.282 4.340 -0.000 0.000 0.219 377 L C 0.254 176.986 176.870 -0.230 0.000 1.133 377 L CA 0.716 55.379 54.840 -0.295 0.000 0.816 377 L CB -0.637 41.129 42.059 -0.489 0.000 0.933 377 L HN 0.473 nan 8.230 nan 0.000 0.449 378 E N 0.632 120.719 120.200 -0.188 0.000 2.287 378 E HA -0.189 4.161 4.350 -0.000 0.000 0.229 378 E C -0.461 176.118 176.600 -0.035 0.000 1.194 378 E CA -0.026 56.329 56.400 -0.076 0.000 0.704 378 E CB -1.579 28.122 29.700 0.001 0.000 1.216 378 E HN 0.399 nan 8.360 nan 0.000 0.381 379 L N 1.360 122.488 121.223 -0.160 0.000 2.371 379 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 379 L C 0.835 177.682 176.870 -0.038 0.000 1.124 379 L CA -0.372 54.386 54.840 -0.135 0.000 0.816 379 L CB 0.458 42.360 42.059 -0.263 0.000 1.129 379 L HN 0.187 nan 8.230 nan 0.000 0.448 380 D N -0.621 119.770 120.400 -0.015 0.000 2.392 380 D HA 0.146 4.786 4.640 -0.000 0.000 0.246 380 D C 0.364 176.603 176.300 -0.101 0.000 1.013 380 D CA -0.690 53.291 54.000 -0.033 0.000 0.993 380 D CB 0.838 41.615 40.800 -0.039 0.000 1.219 380 D HN 0.353 nan 8.370 nan 0.000 0.538 381 D N -0.248 120.105 120.400 -0.079 0.000 2.170 381 D HA -0.228 4.411 4.640 -0.000 0.000 0.193 381 D C 1.804 177.785 176.300 -0.531 0.000 1.004 381 D CA 2.253 56.148 54.000 -0.174 0.000 0.860 381 D CB -0.262 40.689 40.800 0.251 0.000 0.931 381 D HN 0.537 nan 8.370 nan 0.000 0.448 382 S N 0.120 115.403 115.700 -0.696 0.000 2.481 382 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 382 S C 1.349 175.741 174.600 -0.346 0.000 0.996 382 S CA 0.634 58.353 58.200 -0.802 0.000 0.942 382 S CB 0.206 62.831 63.200 -0.958 0.000 0.768 382 S HN 0.085 nan 8.310 nan 0.000 0.520 383 D N 2.005 122.261 120.400 -0.239 0.000 2.149 383 D HA 0.129 4.769 4.640 -0.000 0.000 0.206 383 D C 2.023 178.287 176.300 -0.061 0.000 0.967 383 D CA 0.773 54.705 54.000 -0.113 0.000 0.848 383 D CB -0.395 40.345 40.800 -0.101 0.000 0.998 383 D HN 0.353 nan 8.370 nan 0.000 0.474 384 L N 1.199 122.355 121.223 -0.111 0.000 2.079 384 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 384 L C 2.594 179.409 176.870 -0.092 0.000 1.081 384 L CA 1.102 55.937 54.840 -0.009 0.000 0.752 384 L CB -0.461 41.578 42.059 -0.033 0.000 0.896 384 L HN -0.034 nan 8.230 nan 0.000 0.433 385 A N 0.449 123.026 122.820 -0.404 0.000 1.908 385 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 385 A C 2.211 179.880 177.584 0.142 0.000 1.181 385 A CA 1.711 53.616 52.037 -0.221 0.000 0.627 385 A CB -0.659 18.237 19.000 -0.173 0.000 0.818 385 A HN 0.389 nan 8.150 nan 0.000 0.445 386 I N -1.968 118.674 120.570 0.119 0.000 2.315 386 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 386 I C 2.352 178.610 176.117 0.235 0.000 1.117 386 I CA 1.262 62.672 61.300 0.183 0.000 1.404 386 I CB -0.375 37.707 38.000 0.137 0.000 1.071 386 I HN 0.427 nan 8.210 nan 0.000 0.419 387 F N 2.027 122.028 119.950 0.086 0.000 2.146 387 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 387 F C 2.328 178.205 175.800 0.128 0.000 1.096 387 F CA 1.470 59.540 58.000 0.116 0.000 1.275 387 F CB -0.218 38.855 39.000 0.121 0.000 1.008 387 F HN -0.120 nan 8.300 nan 0.000 0.480 388 I N 0.792 121.359 120.570 -0.005 0.000 2.286 388 I HA -0.259 3.910 4.170 -0.000 0.000 0.248 388 I C 2.672 178.810 176.117 0.035 0.000 1.115 388 I CA 1.419 62.669 61.300 -0.083 0.000 1.392 388 I CB -2.074 35.944 38.000 0.030 0.000 1.065 388 I HN 0.265 nan 8.210 nan 0.000 0.418 389 A N 0.425 123.354 122.820 0.181 0.000 1.898 389 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 389 A C 2.548 180.166 177.584 0.055 0.000 1.181 389 A CA 1.347 53.478 52.037 0.156 0.000 0.620 389 A CB -0.880 18.226 19.000 0.177 0.000 0.819 389 A HN 0.218 nan 8.150 nan 0.000 0.442 390 V N 0.422 120.357 119.914 0.034 0.000 2.287 390 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 390 V C 2.438 178.501 176.094 -0.051 0.000 1.053 390 V CA 2.178 64.493 62.300 0.024 0.000 1.027 390 V CB -0.653 31.218 31.823 0.080 0.000 0.646 390 V HN 0.587 nan 8.190 nan 0.000 0.447 391 I N -0.580 119.874 120.570 -0.194 0.000 2.163 391 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 391 I C 2.282 178.362 176.117 -0.062 0.000 1.085 391 I CA 1.912 63.096 61.300 -0.193 0.000 1.347 391 I CB -0.334 37.460 38.000 -0.344 0.000 1.044 391 I HN 0.250 nan 8.210 nan 0.000 0.408 392 I N 0.185 120.737 120.570 -0.029 0.000 2.179 392 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 392 I C 1.231 177.399 176.117 0.086 0.000 1.088 392 I CA 0.895 62.211 61.300 0.027 0.000 1.357 392 I CB -0.114 37.876 38.000 -0.016 0.000 1.051 392 I HN 0.147 nan 8.210 nan 0.000 0.409 393 L N 2.599 123.870 121.223 0.081 0.000 2.672 393 L HA 0.088 4.428 4.340 -0.000 0.000 0.238 393 L C 0.348 177.257 176.870 0.066 0.000 1.392 393 L CA 0.442 55.346 54.840 0.105 0.000 1.238 393 L CB -1.450 40.672 42.059 0.106 0.000 1.548 393 L HN 0.225 nan 8.230 nan 0.000 0.423 394 S N -2.178 113.554 115.700 0.053 0.000 2.448 394 S HA 0.413 4.883 4.470 -0.000 0.000 0.320 394 S C 1.327 175.936 174.600 0.015 0.000 1.071 394 S CA -0.337 57.879 58.200 0.027 0.000 1.113 394 S CB 1.653 64.857 63.200 0.008 0.000 0.972 394 S HN 0.475 nan 8.310 nan 0.000 0.465 395 G N 2.093 110.901 108.800 0.013 0.000 2.479 395 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 395 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 395 G C 0.759 175.647 174.900 -0.021 0.000 1.115 395 G CA 0.694 45.795 45.100 0.001 0.000 0.757 395 G HN 0.893 nan 8.290 nan 0.000 0.560 396 D N 0.426 120.807 120.400 -0.032 0.000 2.663 396 D HA 0.043 4.683 4.640 -0.000 0.000 0.243 396 D C 0.164 176.398 176.300 -0.109 0.000 1.218 396 D CA -0.146 53.820 54.000 -0.056 0.000 0.846 396 D CB 0.013 40.785 40.800 -0.046 0.000 1.014 396 D HN 0.033 nan 8.370 nan 0.000 0.476 397 R N 1.031 121.458 120.500 -0.121 0.000 2.407 397 R HA 0.392 4.732 4.340 -0.000 0.000 0.303 397 R C -2.588 173.574 176.300 -0.230 0.000 0.981 397 R CA -2.171 53.781 56.100 -0.247 0.000 0.905 397 R CB 0.646 30.848 30.300 -0.164 0.000 1.099 397 R HN 0.032 nan 8.270 nan 0.000 0.459 398 P HA -0.009 nan 4.420 nan 0.000 0.262 398 P C 0.807 178.094 177.300 -0.022 0.000 1.182 398 P CA 1.086 64.082 63.100 -0.173 0.000 0.761 398 P CB 0.470 32.053 31.700 -0.194 0.000 0.795 399 G N 2.615 111.417 108.800 0.004 0.000 2.299 399 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 399 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 399 G C 0.179 175.091 174.900 0.019 0.000 1.027 399 G CA -0.328 44.791 45.100 0.033 0.000 0.619 399 G HN 0.514 nan 8.290 nan 0.000 0.513 400 L N 1.572 122.799 121.223 0.008 0.000 2.806 400 L HA -0.037 4.302 4.340 -0.000 0.000 0.282 400 L C 2.141 179.009 176.870 -0.004 0.000 1.166 400 L CA -0.355 54.486 54.840 0.001 0.000 0.969 400 L CB 0.158 42.213 42.059 -0.008 0.000 1.304 400 L HN 0.221 nan 8.230 nan 0.000 0.474 401 L N 3.339 124.559 121.223 -0.005 0.000 1.976 401 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 401 L C 0.833 177.696 176.870 -0.012 0.000 1.071 401 L CA 1.672 56.507 54.840 -0.008 0.000 0.746 401 L CB -0.494 41.558 42.059 -0.011 0.000 0.890 401 L HN 0.618 nan 8.230 nan 0.000 0.432 402 N N -1.266 117.424 118.700 -0.018 0.000 2.501 402 N HA 0.257 4.997 4.740 -0.000 0.000 0.245 402 N C 0.602 176.103 175.510 -0.015 0.000 0.974 402 N CA -0.125 52.914 53.050 -0.018 0.000 0.941 402 N CB 1.669 40.141 38.487 -0.025 0.000 1.122 402 N HN -0.181 nan 8.380 nan 0.000 0.507 403 V N 1.838 121.746 119.914 -0.010 0.000 2.825 403 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 403 V C 2.186 178.279 176.094 -0.002 0.000 1.068 403 V CA 1.016 63.312 62.300 -0.006 0.000 1.088 403 V CB -0.196 31.623 31.823 -0.007 0.000 0.733 403 V HN 0.529 nan 8.190 nan 0.000 0.468 404 K N 1.724 122.122 120.400 -0.002 0.000 2.001 404 K HA -0.153 4.167 4.320 -0.000 0.000 0.214 404 K C -0.085 176.517 176.600 0.004 0.000 1.050 404 K CA 2.353 58.641 56.287 0.002 0.000 0.934 404 K CB -1.526 30.974 32.500 -0.000 0.000 0.718 404 K HN 0.394 nan 8.250 nan 0.000 0.443 405 P HA -0.172 nan 4.420 nan 0.000 0.216 405 P C 1.371 178.675 177.300 0.007 0.000 1.150 405 P CA 1.519 64.618 63.100 -0.002 0.000 0.837 405 P CB -0.079 31.613 31.700 -0.015 0.000 0.786 406 I N 0.064 120.638 120.570 0.006 0.000 2.394 406 I HA -0.174 3.995 4.170 -0.000 0.000 0.251 406 I C 2.338 178.475 176.117 0.033 0.000 1.136 406 I CA 1.415 62.729 61.300 0.022 0.000 1.425 406 I CB -0.519 37.492 38.000 0.018 0.000 1.079 406 I HN 0.012 nan 8.210 nan 0.000 0.425 407 E N 0.426 120.641 120.200 0.025 0.000 2.170 407 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 407 E C 1.406 178.027 176.600 0.035 0.000 0.981 407 E CA 0.646 57.064 56.400 0.030 0.000 0.830 407 E CB 0.035 29.748 29.700 0.022 0.000 0.775 407 E HN 0.402 nan 8.360 nan 0.000 0.470 408 D N 0.883 121.301 120.400 0.029 0.000 2.178 408 D HA -0.089 4.550 4.640 -0.000 0.000 0.202 408 D C 1.862 178.184 176.300 0.038 0.000 0.974 408 D CA 0.795 54.812 54.000 0.029 0.000 0.841 408 D CB 0.036 40.849 40.800 0.020 0.000 0.953 408 D HN 0.199 nan 8.370 nan 0.000 0.478 409 I N 0.284 120.880 120.570 0.043 0.000 2.206 409 I HA -0.199 3.970 4.170 -0.000 0.000 0.239 409 I C 2.543 178.699 176.117 0.065 0.000 1.078 409 I CA 0.708 62.040 61.300 0.054 0.000 1.367 409 I CB -0.285 37.754 38.000 0.065 0.000 1.078 409 I HN -0.054 nan 8.210 nan 0.000 0.413 410 Q N 0.851 120.692 119.800 0.068 0.000 2.135 410 Q HA -0.304 4.036 4.340 -0.000 0.000 0.204 410 Q C 1.931 177.982 176.000 0.084 0.000 0.981 410 Q CA 2.049 57.898 55.803 0.077 0.000 0.856 410 Q CB -0.155 28.624 28.738 0.068 0.000 0.902 410 Q HN 0.443 nan 8.270 nan 0.000 0.425 411 D N 0.251 120.694 120.400 0.072 0.000 2.092 411 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 411 D C 1.580 177.927 176.300 0.077 0.000 0.994 411 D CA 1.156 55.201 54.000 0.075 0.000 0.828 411 D CB -0.288 40.546 40.800 0.057 0.000 0.963 411 D HN 0.279 nan 8.370 nan 0.000 0.450 412 N N 0.166 118.903 118.700 0.063 0.000 2.069 412 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 412 N C 2.323 177.874 175.510 0.069 0.000 1.031 412 N CA 0.729 53.812 53.050 0.056 0.000 0.852 412 N CB -0.280 38.236 38.487 0.048 0.000 1.018 412 N HN 0.302 nan 8.380 nan 0.000 0.423 413 L N 0.994 122.268 121.223 0.086 0.000 2.012 413 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 413 L C 2.398 179.344 176.870 0.126 0.000 1.073 413 L CA 0.982 55.886 54.840 0.106 0.000 0.748 413 L CB -0.511 41.616 42.059 0.113 0.000 0.891 413 L HN 0.157 nan 8.230 nan 0.000 0.431 414 L N -0.928 120.388 121.223 0.155 0.000 2.131 414 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 414 L C 2.687 179.623 176.870 0.108 0.000 1.092 414 L CA 1.159 56.143 54.840 0.239 0.000 0.759 414 L CB -0.445 41.792 42.059 0.298 0.000 0.903 414 L HN 0.344 nan 8.230 nan 0.000 0.435 415 Q N -0.552 119.282 119.800 0.057 0.000 2.079 415 Q HA -0.188 4.151 4.340 -0.000 0.000 0.200 415 Q C 2.448 178.416 176.000 -0.052 0.000 0.974 415 Q CA 1.533 57.326 55.803 -0.016 0.000 0.840 415 Q CB -0.153 28.591 28.738 0.010 0.000 0.898 415 Q HN 0.582 nan 8.270 nan 0.000 0.430 416 A N 0.726 123.547 122.820 0.001 0.000 1.858 416 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 416 A C 2.004 179.573 177.584 -0.026 0.000 1.190 416 A CA 1.326 53.366 52.037 0.005 0.000 0.617 416 A CB -0.819 18.213 19.000 0.054 0.000 0.827 416 A HN 0.384 nan 8.150 nan 0.000 0.443 417 L N 0.083 121.309 121.223 0.005 0.000 2.042 417 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 417 L C 2.361 179.099 176.870 -0.220 0.000 1.076 417 L CA 2.726 57.568 54.840 0.003 0.000 0.749 417 L CB -0.550 41.632 42.059 0.204 0.000 0.893 417 L HN 0.640 nan 8.230 nan 0.000 0.432 418 E N -1.052 118.806 120.200 -0.570 0.000 2.110 418 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 418 E C 2.131 178.478 176.600 -0.421 0.000 0.988 418 E CA 1.286 57.095 56.400 -0.985 0.000 0.804 418 E CB -0.175 28.794 29.700 -1.219 0.000 0.745 418 E HN 0.419 nan 8.360 nan 0.000 0.458 419 L N 1.212 122.284 121.223 -0.252 0.000 2.072 419 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 419 L C 2.398 179.212 176.870 -0.093 0.000 1.079 419 L CA 1.952 56.710 54.840 -0.137 0.000 0.752 419 L CB -0.867 41.140 42.059 -0.087 0.000 0.906 419 L HN 0.165 nan 8.230 nan 0.000 0.436 420 Q N -0.261 119.490 119.800 -0.081 0.000 2.061 420 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 420 Q C 2.082 178.067 176.000 -0.026 0.000 0.984 420 Q CA 2.216 57.993 55.803 -0.043 0.000 0.846 420 Q CB -0.559 28.161 28.738 -0.030 0.000 0.902 420 Q HN 0.600 nan 8.270 nan 0.000 0.421 421 L N -0.276 120.913 121.223 -0.056 0.000 2.141 421 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 421 L C 2.318 179.194 176.870 0.010 0.000 1.094 421 L CA 1.116 55.937 54.840 -0.031 0.000 0.763 421 L CB -0.303 41.709 42.059 -0.079 0.000 0.908 421 L HN 0.133 nan 8.230 nan 0.000 0.437 422 K N 0.385 120.762 120.400 -0.039 0.000 2.103 422 K HA -0.034 4.285 4.320 -0.000 0.000 0.204 422 K C 1.966 178.564 176.600 -0.003 0.000 1.052 422 K CA 1.101 57.376 56.287 -0.021 0.000 0.945 422 K CB -0.116 32.352 32.500 -0.054 0.000 0.722 422 K HN 0.138 nan 8.250 nan 0.000 0.443 423 L N 0.052 121.268 121.223 -0.012 0.000 2.109 423 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 423 L C 2.170 179.034 176.870 -0.011 0.000 1.086 423 L CA 1.163 55.995 54.840 -0.013 0.000 0.760 423 L CB -0.300 41.747 42.059 -0.020 0.000 0.910 423 L HN 0.325 nan 8.230 nan 0.000 0.437 424 N N -1.142 117.573 118.700 0.024 0.000 2.415 424 N HA -0.079 4.660 4.740 -0.000 0.000 0.176 424 N C -0.067 175.388 175.510 -0.091 0.000 1.042 424 N CA 0.309 53.361 53.050 0.004 0.000 0.902 424 N CB 0.370 38.917 38.487 0.100 0.000 0.986 424 N HN 0.339 nan 8.380 nan 0.000 0.447 425 H N -0.796 118.239 119.070 -0.057 0.000 2.511 425 H HA 0.218 4.773 4.556 -0.001 0.000 0.228 425 H C -1.869 173.435 175.328 -0.040 0.000 1.424 425 H CA -1.284 54.734 56.048 -0.051 0.000 1.321 425 H CB 1.305 31.033 29.762 -0.058 0.000 1.720 425 H HN 0.220 nan 8.280 nan 0.000 0.512 426 P HA -0.208 nan 4.420 nan 0.000 0.218 426 P C 1.023 178.334 177.300 0.017 0.000 1.146 426 P CA 1.376 64.486 63.100 0.016 0.000 0.813 426 P CB 0.629 32.325 31.700 -0.007 0.000 0.778 427 E N -0.146 120.065 120.200 0.019 0.000 2.474 427 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 427 E C 0.321 176.936 176.600 0.025 0.000 1.039 427 E CA -0.110 56.298 56.400 0.013 0.000 0.881 427 E CB -0.612 29.088 29.700 -0.001 0.000 0.970 427 E HN 0.005 nan 8.360 nan 0.000 0.486 428 S N 0.981 116.711 115.700 0.050 0.000 2.466 428 S HA 0.257 4.727 4.470 -0.000 0.000 0.313 428 S C -0.305 174.307 174.600 0.020 0.000 1.078 428 S CA -0.445 57.779 58.200 0.039 0.000 1.115 428 S CB 0.123 63.362 63.200 0.066 0.000 1.006 428 S HN 0.205 nan 8.310 nan 0.000 0.487 429 S N 4.120 119.827 115.700 0.012 0.000 2.515 429 S HA 0.069 4.539 4.470 -0.000 0.000 0.285 429 S C 0.614 175.223 174.600 0.014 0.000 1.265 429 S CA 0.236 58.444 58.200 0.013 0.000 1.079 429 S CB -0.138 63.067 63.200 0.009 0.000 0.877 429 S HN 0.841 nan 8.310 nan 0.000 0.493 430 Q N 1.693 121.512 119.800 0.032 0.000 2.457 430 Q HA -0.215 4.125 4.340 -0.000 0.000 0.283 430 Q C 0.565 176.587 176.000 0.036 0.000 1.234 430 Q CA 0.649 56.482 55.803 0.050 0.000 0.877 430 Q CB -1.963 26.794 28.738 0.031 0.000 1.250 430 Q HN 0.804 nan 8.270 nan 0.000 0.481 431 L N -0.742 120.493 121.223 0.021 0.000 2.131 431 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 431 L C 1.755 178.636 176.870 0.018 0.000 1.092 431 L CA 1.976 56.792 54.840 -0.039 0.000 0.759 431 L CB -0.500 41.487 42.059 -0.119 0.000 0.903 431 L HN 0.360 nan 8.230 nan 0.000 0.435 432 F N 0.805 120.701 119.950 -0.090 0.000 2.011 432 F HA -0.249 4.277 4.527 -0.001 0.000 0.296 432 F C 2.426 178.203 175.800 -0.038 0.000 1.144 432 F CA 1.820 59.784 58.000 -0.061 0.000 1.185 432 F CB -1.194 37.791 39.000 -0.027 0.000 0.961 432 F HN 0.156 nan 8.300 nan 0.000 0.485 433 A N 0.282 123.038 122.820 -0.107 0.000 1.917 433 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 433 A C 2.269 179.774 177.584 -0.131 0.000 1.182 433 A CA 2.176 54.090 52.037 -0.205 0.000 0.633 433 A CB -0.843 18.108 19.000 -0.081 0.000 0.819 433 A HN 0.549 nan 8.150 nan 0.000 0.448 434 K N -1.074 119.280 120.400 -0.077 0.000 2.147 434 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 434 K C 1.884 178.434 176.600 -0.083 0.000 1.049 434 K CA 1.230 57.477 56.287 -0.066 0.000 0.936 434 K CB -0.323 32.137 32.500 -0.067 0.000 0.722 434 K HN 0.426 nan 8.250 nan 0.000 0.446 435 L N 1.464 122.611 121.223 -0.128 0.000 2.005 435 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 435 L C 1.895 178.729 176.870 -0.059 0.000 1.072 435 L CA 1.479 56.214 54.840 -0.175 0.000 0.744 435 L CB -0.448 41.465 42.059 -0.245 0.000 0.895 435 L HN 0.085 nan 8.230 nan 0.000 0.433 436 L N -0.745 120.428 121.223 -0.084 0.000 2.043 436 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 436 L C 2.647 179.538 176.870 0.035 0.000 1.075 436 L CA 1.569 56.399 54.840 -0.016 0.000 0.752 436 L CB -0.846 41.096 42.059 -0.195 0.000 0.891 436 L HN 0.440 nan 8.230 nan 0.000 0.432 437 Q N -0.133 119.668 119.800 0.003 0.000 2.181 437 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 437 Q C 2.128 178.184 176.000 0.092 0.000 0.980 437 Q CA 0.991 56.813 55.803 0.032 0.000 0.862 437 Q CB -0.085 28.663 28.738 0.016 0.000 0.905 437 Q HN 0.378 nan 8.270 nan 0.000 0.429 438 K N 0.556 121.048 120.400 0.152 0.000 2.280 438 K HA -0.065 4.254 4.320 -0.000 0.000 0.202 438 K C 1.802 178.536 176.600 0.223 0.000 1.047 438 K CA 0.850 57.302 56.287 0.274 0.000 0.942 438 K CB -0.187 32.603 32.500 0.483 0.000 0.739 438 K HN 0.343 nan 8.250 nan 0.000 0.457 439 M N 0.610 120.339 119.600 0.215 0.000 2.260 439 M HA -0.174 4.305 4.480 -0.000 0.000 0.261 439 M C 2.153 178.486 176.300 0.056 0.000 1.066 439 M CA 1.984 57.384 55.300 0.166 0.000 1.082 439 M CB -0.501 32.194 32.600 0.157 0.000 1.388 439 M HN 0.247 nan 8.290 nan 0.000 0.419 440 T N -2.897 111.683 114.554 0.044 0.000 2.942 440 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 440 T C 1.046 175.728 174.700 -0.030 0.000 1.062 440 T CA 1.531 63.636 62.100 0.008 0.000 1.139 440 T CB -0.305 68.572 68.868 0.015 0.000 0.883 440 T HN 0.281 nan 8.240 nan 0.000 0.468 441 D N 1.184 121.559 120.400 -0.041 0.000 2.178 441 D HA 0.062 4.702 4.640 -0.000 0.000 0.202 441 D C 2.015 178.118 176.300 -0.329 0.000 0.974 441 D CA 0.769 54.689 54.000 -0.134 0.000 0.841 441 D CB -0.270 40.498 40.800 -0.054 0.000 0.953 441 D HN 0.358 nan 8.370 nan 0.000 0.478 442 L N -0.067 120.946 121.223 -0.350 0.000 2.027 442 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 442 L C 2.456 179.245 176.870 -0.136 0.000 1.074 442 L CA 0.823 55.456 54.840 -0.344 0.000 0.745 442 L CB -0.242 41.693 42.059 -0.206 0.000 0.898 442 L HN -0.064 nan 8.230 nan 0.000 0.433 443 R N 0.344 120.804 120.500 -0.067 0.000 2.096 443 R HA -0.210 4.129 4.340 -0.000 0.000 0.240 443 R C 2.329 178.620 176.300 -0.016 0.000 1.139 443 R CA 1.783 57.877 56.100 -0.010 0.000 0.952 443 R CB -0.396 29.903 30.300 -0.002 0.000 0.854 443 R HN 0.408 nan 8.270 nan 0.000 0.436 444 Q N -0.592 119.179 119.800 -0.048 0.000 2.124 444 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 444 Q C 1.949 177.913 176.000 -0.060 0.000 0.977 444 Q CA 1.114 56.890 55.803 -0.044 0.000 0.850 444 Q CB -0.093 28.617 28.738 -0.047 0.000 0.901 444 Q HN 0.316 nan 8.270 nan 0.000 0.429 445 I N 0.276 120.777 120.570 -0.116 0.000 2.226 445 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 445 I C 2.312 178.397 176.117 -0.053 0.000 1.100 445 I CA 1.152 62.359 61.300 -0.154 0.000 1.374 445 I CB -1.009 36.808 38.000 -0.306 0.000 1.057 445 I HN 0.067 nan 8.210 nan 0.000 0.413 446 V N 0.486 120.425 119.914 0.042 0.000 2.261 446 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 446 V C 2.571 178.746 176.094 0.135 0.000 1.047 446 V CA 2.287 64.683 62.300 0.160 0.000 1.015 446 V CB -1.031 30.895 31.823 0.172 0.000 0.642 446 V HN 0.399 nan 8.190 nan 0.000 0.446 447 T N -0.512 114.084 114.554 0.070 0.000 2.684 447 T HA -0.271 4.078 4.350 -0.000 0.000 0.267 447 T C 1.914 176.616 174.700 0.003 0.000 1.036 447 T CA 2.019 64.144 62.100 0.040 0.000 1.148 447 T CB -0.264 68.615 68.868 0.018 0.000 0.863 447 T HN 0.670 nan 8.240 nan 0.000 0.436 448 E N -0.370 119.820 120.200 -0.016 0.000 2.118 448 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 448 E C 1.980 178.526 176.600 -0.090 0.000 0.992 448 E CA 1.524 57.885 56.400 -0.064 0.000 0.804 448 E CB -0.108 29.548 29.700 -0.072 0.000 0.741 448 E HN 0.684 nan 8.360 nan 0.000 0.458 449 H N -0.198 118.813 119.070 -0.098 0.000 2.261 449 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 449 H C 2.072 177.345 175.328 -0.091 0.000 1.067 449 H CA 2.262 58.272 56.048 -0.063 0.000 1.297 449 H CB -0.428 29.367 29.762 0.054 0.000 1.377 449 H HN 0.029 nan 8.280 nan 0.000 0.492 450 V N 1.208 121.108 119.914 -0.024 0.000 2.277 450 V HA -0.364 3.755 4.120 -0.000 0.000 0.253 450 V C 2.366 178.333 176.094 -0.211 0.000 1.067 450 V CA 2.432 64.636 62.300 -0.161 0.000 1.047 450 V CB -0.809 30.998 31.823 -0.027 0.000 0.649 450 V HN 0.691 nan 8.190 nan 0.000 0.447 451 Q N -0.958 118.743 119.800 -0.166 0.000 2.557 451 Q HA -0.080 4.259 4.340 -0.000 0.000 0.217 451 Q C 1.763 177.609 176.000 -0.256 0.000 0.978 451 Q CA 1.002 56.702 55.803 -0.172 0.000 0.950 451 Q CB -0.013 28.646 28.738 -0.131 0.000 0.991 451 Q HN 0.672 nan 8.270 nan 0.000 0.533 452 L N -0.760 120.248 121.223 -0.359 0.000 2.609 452 L HA 0.020 4.359 4.340 -0.000 0.000 0.230 452 L C 1.647 178.363 176.870 -0.257 0.000 1.064 452 L CA -0.126 54.410 54.840 -0.507 0.000 0.873 452 L CB 0.210 41.644 42.059 -1.041 0.000 1.139 452 L HN 0.259 nan 8.230 nan 0.000 0.490 453 L N -0.161 120.942 121.223 -0.200 0.000 1.994 453 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 453 L C 2.636 179.442 176.870 -0.107 0.000 1.071 453 L CA 1.562 56.343 54.840 -0.099 0.000 0.745 453 L CB -1.590 40.326 42.059 -0.238 0.000 0.892 453 L HN 0.331 nan 8.230 nan 0.000 0.431 454 Q N -0.084 119.636 119.800 -0.133 0.000 2.142 454 Q HA -0.215 4.125 4.340 -0.000 0.000 0.213 454 Q C 2.403 178.342 176.000 -0.100 0.000 1.004 454 Q CA 1.624 57.368 55.803 -0.098 0.000 0.883 454 Q CB -1.247 27.432 28.738 -0.098 0.000 0.939 454 Q HN 0.375 nan 8.270 nan 0.000 0.413 455 V N 1.323 121.153 119.914 -0.140 0.000 2.295 455 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 455 V C 2.382 178.390 176.094 -0.143 0.000 1.049 455 V CA 1.450 63.660 62.300 -0.150 0.000 1.024 455 V CB -0.594 31.104 31.823 -0.208 0.000 0.648 455 V HN 0.260 nan 8.190 nan 0.000 0.447 456 I N 0.375 120.849 120.570 -0.161 0.000 2.208 456 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 456 I C 2.383 178.459 176.117 -0.069 0.000 1.097 456 I CA 1.807 63.005 61.300 -0.170 0.000 1.363 456 I CB -1.253 36.618 38.000 -0.215 0.000 1.051 456 I HN 0.399 nan 8.210 nan 0.000 0.413 457 K N 0.844 121.218 120.400 -0.044 0.000 2.520 457 K HA -0.170 4.149 4.320 -0.000 0.000 0.197 457 K C 1.638 178.229 176.600 -0.016 0.000 1.043 457 K CA 1.035 57.316 56.287 -0.010 0.000 0.944 457 K CB 0.268 32.762 32.500 -0.010 0.000 0.770 457 K HN 0.205 nan 8.250 nan 0.000 0.480 458 K N -1.227 119.151 120.400 -0.036 0.000 2.403 458 K HA 0.036 4.356 4.320 -0.000 0.000 0.199 458 K C 2.022 178.605 176.600 -0.029 0.000 1.199 458 K CA 1.181 57.449 56.287 -0.032 0.000 0.924 458 K CB 0.275 32.749 32.500 -0.045 0.000 1.137 458 K HN 0.243 nan 8.250 nan 0.000 0.510 459 T N -0.579 113.948 114.554 -0.045 0.000 2.937 459 T HA 0.050 4.400 4.350 -0.000 0.000 0.260 459 T C 0.663 175.364 174.700 0.003 0.000 1.051 459 T CA 0.672 62.753 62.100 -0.032 0.000 1.141 459 T CB 0.018 68.848 68.868 -0.063 0.000 0.879 459 T HN -0.147 nan 8.240 nan 0.000 0.459 460 E N 2.243 122.448 120.200 0.010 0.000 2.400 460 E HA 0.314 4.663 4.350 -0.000 0.000 0.232 460 E C 1.053 177.680 176.600 0.046 0.000 0.988 460 E CA -0.209 56.222 56.400 0.051 0.000 0.823 460 E CB 0.796 30.559 29.700 0.105 0.000 1.246 460 E HN 0.546 nan 8.360 nan 0.000 0.441 461 T N -1.678 112.896 114.554 0.034 0.000 3.035 461 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 461 T C 0.967 175.691 174.700 0.040 0.000 1.109 461 T CA 0.785 62.904 62.100 0.032 0.000 1.119 461 T CB 0.012 68.893 68.868 0.022 0.000 0.900 461 T HN 0.223 nan 8.240 nan 0.000 0.503 462 D N -0.094 120.332 120.400 0.045 0.000 2.328 462 D HA 0.164 4.804 4.640 -0.000 0.000 0.221 462 D C 0.504 176.840 176.300 0.059 0.000 1.072 462 D CA -0.261 53.765 54.000 0.044 0.000 0.850 462 D CB -0.335 40.487 40.800 0.037 0.000 0.922 462 D HN 0.395 nan 8.370 nan 0.000 0.516 463 M N 1.832 121.479 119.600 0.079 0.000 2.088 463 M HA 0.228 4.707 4.480 -0.000 0.000 0.346 463 M C -0.363 176.005 176.300 0.114 0.000 1.111 463 M CA -0.427 54.938 55.300 0.109 0.000 1.017 463 M CB 1.228 33.920 32.600 0.154 0.000 1.568 463 M HN -0.043 nan 8.290 nan 0.000 0.445 464 S N 5.386 121.149 115.700 0.105 0.000 2.645 464 S HA 0.743 5.213 4.470 -0.000 0.000 0.266 464 S C -0.506 174.176 174.600 0.136 0.000 1.258 464 S CA -0.843 57.417 58.200 0.100 0.000 0.990 464 S CB 1.058 64.299 63.200 0.070 0.000 0.967 464 S HN 0.742 nan 8.310 nan 0.000 0.556 465 L N 1.290 122.593 121.223 0.134 0.000 2.410 465 L HA 0.394 4.734 4.340 -0.000 0.000 0.270 465 L C 0.012 176.989 176.870 0.180 0.000 0.983 465 L CA -0.938 54.006 54.840 0.174 0.000 0.822 465 L CB 1.613 43.787 42.059 0.192 0.000 1.285 465 L HN 0.775 nan 8.230 nan 0.000 0.409 466 H N 4.188 123.311 119.070 0.088 0.000 3.034 466 H HA 0.022 4.578 4.556 -0.000 0.000 0.324 466 H C -1.994 173.371 175.328 0.062 0.000 1.015 466 H CA -0.962 55.127 56.048 0.068 0.000 1.429 466 H CB 1.541 31.333 29.762 0.049 0.000 1.429 466 H HN 0.358 nan 8.280 nan 0.000 0.585 467 P HA -0.213 nan 4.420 nan 0.000 0.214 467 P C 1.858 179.294 177.300 0.226 0.000 1.163 467 P CA 0.851 64.061 63.100 0.185 0.000 0.889 467 P CB 0.179 31.924 31.700 0.074 0.000 0.790 468 L N -0.573 120.855 121.223 0.342 0.000 1.991 468 L HA -0.229 4.111 4.340 -0.000 0.000 0.221 468 L C 2.257 179.122 176.870 -0.008 0.000 1.079 468 L CA 1.964 56.853 54.840 0.082 0.000 0.778 468 L CB -1.479 40.521 42.059 -0.099 0.000 0.893 468 L HN -0.103 nan 8.230 nan 0.000 0.437 469 L N -1.211 119.998 121.223 -0.024 0.000 2.127 469 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 469 L C 2.606 179.535 176.870 0.098 0.000 1.089 469 L CA 1.421 56.240 54.840 -0.035 0.000 0.757 469 L CB -0.534 41.577 42.059 0.086 0.000 0.899 469 L HN 0.500 nan 8.230 nan 0.000 0.434 470 Q N -0.584 119.313 119.800 0.161 0.000 2.297 470 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 470 Q C 1.952 178.020 176.000 0.113 0.000 0.962 470 Q CA 1.017 56.928 55.803 0.180 0.000 0.879 470 Q CB 0.261 29.088 28.738 0.148 0.000 0.947 470 Q HN 0.309 nan 8.270 nan 0.000 0.462 471 E N 0.295 120.527 120.200 0.053 0.000 2.190 471 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 471 E C 1.528 178.104 176.600 -0.041 0.000 0.978 471 E CA 0.563 56.971 56.400 0.014 0.000 0.839 471 E CB 0.034 29.737 29.700 0.005 0.000 0.787 471 E HN 0.310 nan 8.360 nan 0.000 0.473 472 I N -0.095 120.412 120.570 -0.105 0.000 2.202 472 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 472 I C 1.587 177.595 176.117 -0.181 0.000 1.091 472 I CA 1.027 62.206 61.300 -0.201 0.000 1.368 472 I CB -0.276 37.552 38.000 -0.287 0.000 1.058 472 I HN 0.158 nan 8.210 nan 0.000 0.410 473 Y N 1.097 121.387 120.300 -0.017 0.000 2.352 473 Y HA -0.094 4.456 4.550 -0.001 0.000 0.292 473 Y C 1.459 177.340 175.900 -0.032 0.000 1.136 473 Y CA 0.343 58.423 58.100 -0.034 0.000 1.227 473 Y CB -0.633 37.833 38.460 0.010 0.000 0.991 473 Y HN 0.083 nan 8.280 nan 0.000 0.545 474 K N 1.801 122.272 120.400 0.118 0.000 2.472 474 K HA -0.099 4.220 4.320 -0.000 0.000 0.280 474 K C -0.634 175.988 176.600 0.036 0.000 1.028 474 K CA 0.264 56.593 56.287 0.070 0.000 1.045 474 K CB 0.015 32.545 32.500 0.050 0.000 0.902 474 K HN 0.157 nan 8.250 nan 0.000 0.478 475 D N 2.289 122.719 120.400 0.051 0.000 3.357 475 D HA -0.205 4.434 4.640 -0.000 0.000 0.238 475 D C -1.042 175.304 176.300 0.075 0.000 1.126 475 D CA 0.985 55.022 54.000 0.060 0.000 0.984 475 D CB -0.551 40.282 40.800 0.056 0.000 0.925 475 D HN 0.547 nan 8.370 nan 0.000 0.414 476 L N 0.000 121.283 121.223 0.100 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 476 L CA 0.000 54.936 54.840 0.160 0.000 0.813 476 L CB 0.000 42.112 42.059 0.088 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502