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 1prg_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.596 176.600 -0.007 0.000 1.382 207 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 1.671 117.365 115.700 -0.010 0.000 2.359 208 S HA -0.248 4.222 4.470 0.000 0.000 0.223 208 S C 1.897 176.492 174.600 -0.009 0.000 1.039 208 S CA 1.571 59.763 58.200 -0.013 0.000 1.042 208 S CB -0.264 62.927 63.200 -0.016 0.000 0.915 208 S HN 0.569 nan 8.310 nan 0.000 0.439 209 A N 2.206 125.023 122.820 -0.006 0.000 1.948 209 A HA -0.165 4.155 4.320 0.000 0.000 0.220 209 A C 1.862 179.448 177.584 0.004 0.000 1.177 209 A CA 2.011 54.047 52.037 -0.001 0.000 0.636 209 A CB -1.253 17.747 19.000 -0.000 0.000 0.815 209 A HN 0.584 nan 8.150 nan 0.000 0.449 210 D N -0.133 120.268 120.400 0.002 0.000 2.117 210 D HA -0.114 4.526 4.640 0.000 0.000 0.197 210 D C 1.796 178.101 176.300 0.009 0.000 0.987 210 D CA 1.196 55.199 54.000 0.003 0.000 0.829 210 D CB -0.215 40.585 40.800 0.000 0.000 0.961 210 D HN 0.467 nan 8.370 nan 0.000 0.460 211 L N 0.100 121.327 121.223 0.006 0.000 2.217 211 L HA -0.014 4.327 4.340 0.000 0.000 0.211 211 L C 2.276 179.157 176.870 0.019 0.000 1.107 211 L CA 0.595 55.442 54.840 0.011 0.000 0.783 211 L CB -0.176 41.881 42.059 -0.003 0.000 0.919 211 L HN -0.024 nan 8.230 nan 0.000 0.442 212 R N 0.224 120.731 120.500 0.012 0.000 2.153 212 R HA 0.037 4.377 4.340 0.000 0.000 0.218 212 R C 2.241 178.563 176.300 0.037 0.000 1.072 212 R CA 1.174 57.282 56.100 0.015 0.000 0.990 212 R CB -0.484 29.817 30.300 0.001 0.000 0.889 212 R HN 0.313 nan 8.270 nan 0.000 0.452 213 A N 1.085 123.929 122.820 0.039 0.000 1.898 213 A HA -0.091 4.229 4.320 0.000 0.000 0.214 213 A C 2.118 179.757 177.584 0.091 0.000 1.183 213 A CA 0.693 52.765 52.037 0.058 0.000 0.622 213 A CB -0.386 18.634 19.000 0.034 0.000 0.824 213 A HN 0.195 nan 8.150 nan 0.000 0.444 214 L N -0.082 121.182 121.223 0.069 0.000 2.083 214 L HA -0.055 4.286 4.340 0.000 0.000 0.209 214 L C 2.561 179.528 176.870 0.162 0.000 1.083 214 L CA 2.092 56.987 54.840 0.093 0.000 0.752 214 L CB -0.736 41.359 42.059 0.061 0.000 0.899 214 L HN 0.336 nan 8.230 nan 0.000 0.433 215 A N -0.736 122.160 122.820 0.126 0.000 1.873 215 A HA -0.189 4.132 4.320 0.000 0.000 0.215 215 A C 2.382 180.074 177.584 0.180 0.000 1.186 215 A CA 1.675 53.794 52.037 0.137 0.000 0.616 215 A CB -0.632 18.413 19.000 0.074 0.000 0.823 215 A HN 0.341 nan 8.150 nan 0.000 0.442 216 K N -0.465 120.029 120.400 0.157 0.000 2.148 216 K HA -0.185 4.135 4.320 0.000 0.000 0.204 216 K C 1.940 178.685 176.600 0.243 0.000 1.050 216 K CA 1.675 58.076 56.287 0.190 0.000 0.942 216 K CB -0.607 31.971 32.500 0.130 0.000 0.724 216 K HN 0.771 nan 8.250 nan 0.000 0.446 217 H N 0.641 119.794 119.070 0.137 0.000 2.326 217 H HA -0.044 4.513 4.556 0.001 0.000 0.301 217 H C 2.070 177.491 175.328 0.155 0.000 1.081 217 H CA 1.525 57.645 56.048 0.120 0.000 1.334 217 H CB 0.040 29.848 29.762 0.077 0.000 1.385 217 H HN 0.099 nan 8.280 nan 0.000 0.504 218 L N -0.232 121.136 121.223 0.242 0.000 2.056 218 L HA -0.194 4.146 4.340 0.000 0.000 0.207 218 L C 2.682 179.748 176.870 0.326 0.000 1.078 218 L CA 1.263 56.270 54.840 0.279 0.000 0.749 218 L CB -0.775 41.489 42.059 0.342 0.000 0.901 218 L HN 0.238 nan 8.230 nan 0.000 0.433 219 Y N 1.471 121.861 120.300 0.149 0.000 2.097 219 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 219 Y C 2.293 178.283 175.900 0.151 0.000 1.152 219 Y CA 1.894 60.055 58.100 0.102 0.000 1.136 219 Y CB -0.347 38.136 38.460 0.038 0.000 0.975 219 Y HN 0.213 nan 8.280 nan 0.000 0.498 220 D N -0.661 119.744 120.400 0.009 0.000 2.123 220 D HA -0.160 4.480 4.640 0.000 0.000 0.196 220 D C 2.359 178.600 176.300 -0.098 0.000 0.992 220 D CA 1.703 55.642 54.000 -0.101 0.000 0.833 220 D CB -0.306 40.482 40.800 -0.019 0.000 0.954 220 D HN 0.369 nan 8.370 nan 0.000 0.455 221 S N -0.217 115.453 115.700 -0.050 0.000 2.368 221 S HA -0.171 4.299 4.470 0.000 0.000 0.224 221 S C 1.837 176.534 174.600 0.162 0.000 1.029 221 S CA 0.571 58.783 58.200 0.020 0.000 0.988 221 S CB -0.455 62.745 63.200 0.001 0.000 0.838 221 S HN 0.352 nan 8.310 nan 0.000 0.462 222 Y N 2.625 123.002 120.300 0.129 0.000 2.114 222 Y HA -0.192 4.358 4.550 0.000 0.000 0.282 222 Y C 1.971 177.821 175.900 -0.082 0.000 1.165 222 Y CA 1.341 59.419 58.100 -0.037 0.000 1.148 222 Y CB -0.428 38.003 38.460 -0.048 0.000 0.972 222 Y HN 0.110 nan 8.280 nan 0.000 0.504 223 I N 0.580 121.165 120.570 0.025 0.000 2.264 223 I HA -0.289 3.881 4.170 0.000 0.000 0.248 223 I C 1.904 177.956 176.117 -0.108 0.000 1.111 223 I CA 1.584 62.831 61.300 -0.088 0.000 1.382 223 I CB -1.048 36.803 38.000 -0.247 0.000 1.060 223 I HN 0.298 nan 8.210 nan 0.000 0.418 224 K N -0.085 120.242 120.400 -0.122 0.000 2.262 224 K HA 0.119 4.439 4.320 0.000 0.000 0.200 224 K C 2.168 178.648 176.600 -0.200 0.000 1.049 224 K CA 0.512 56.722 56.287 -0.127 0.000 0.979 224 K CB -0.237 32.204 32.500 -0.097 0.000 0.773 224 K HN 0.162 nan 8.250 nan 0.000 0.474 225 S N 0.300 115.796 115.700 -0.340 0.000 2.421 225 S HA 0.129 4.599 4.470 0.000 0.000 0.224 225 S C 0.115 174.278 174.600 -0.728 0.000 1.035 225 S CA 0.280 58.129 58.200 -0.584 0.000 0.953 225 S CB 0.014 62.713 63.200 -0.836 0.000 0.810 225 S HN 0.108 nan 8.310 nan 0.000 0.497 226 F N 1.884 121.639 119.950 -0.326 0.000 2.313 226 F HA 0.403 4.930 4.527 -0.000 0.000 0.369 226 F C -1.755 173.907 175.800 -0.231 0.000 1.109 226 F CA -2.710 55.076 58.000 -0.357 0.000 1.132 226 F CB 0.499 39.096 39.000 -0.672 0.000 1.291 226 F HN -0.014 nan 8.300 nan 0.000 0.496 227 P HA -0.187 nan 4.420 nan 0.000 0.213 227 P C 0.333 177.651 177.300 0.030 0.000 1.170 227 P CA 1.123 64.227 63.100 0.007 0.000 0.902 227 P CB 0.392 32.099 31.700 0.012 0.000 0.789 228 L N 0.567 121.815 121.223 0.041 0.000 2.295 228 L HA 0.177 4.517 4.340 0.000 0.000 0.288 228 L C 0.457 177.358 176.870 0.052 0.000 1.079 228 L CA -0.560 54.310 54.840 0.049 0.000 0.830 228 L CB 0.289 42.379 42.059 0.052 0.000 1.200 228 L HN 0.103 nan 8.230 nan 0.000 0.438 229 T N -0.140 114.464 114.554 0.082 0.000 2.849 229 T HA 0.125 4.475 4.350 0.000 0.000 0.284 229 T C 0.998 175.776 174.700 0.130 0.000 1.004 229 T CA -0.689 61.494 62.100 0.139 0.000 1.021 229 T CB 1.638 70.619 68.868 0.187 0.000 1.013 229 T HN 0.602 nan 8.240 nan 0.000 0.527 230 K N 0.470 120.968 120.400 0.164 0.000 2.097 230 K HA -0.058 4.262 4.320 0.000 0.000 0.205 230 K C 2.386 179.050 176.600 0.107 0.000 1.050 230 K CA 1.106 57.469 56.287 0.127 0.000 0.938 230 K CB -0.780 31.800 32.500 0.133 0.000 0.718 230 K HN 0.730 nan 8.250 nan 0.000 0.442 231 A N 1.864 124.755 122.820 0.120 0.000 1.908 231 A HA -0.185 4.135 4.320 0.000 0.000 0.218 231 A C 2.106 179.739 177.584 0.081 0.000 1.181 231 A CA 1.525 53.620 52.037 0.096 0.000 0.627 231 A CB -0.483 18.583 19.000 0.111 0.000 0.818 231 A HN 0.176 nan 8.150 nan 0.000 0.445 232 K N 0.053 120.506 120.400 0.089 0.000 2.025 232 K HA -0.018 4.302 4.320 0.000 0.000 0.207 232 K C 2.173 178.814 176.600 0.069 0.000 1.049 232 K CA 1.508 57.839 56.287 0.074 0.000 0.933 232 K CB -0.626 31.919 32.500 0.075 0.000 0.714 232 K HN 0.356 nan 8.250 nan 0.000 0.438 233 A N 1.717 124.584 122.820 0.078 0.000 1.930 233 A HA -0.122 4.198 4.320 0.000 0.000 0.217 233 A C 2.139 179.767 177.584 0.073 0.000 1.175 233 A CA 1.022 53.108 52.037 0.081 0.000 0.627 233 A CB -0.284 18.770 19.000 0.090 0.000 0.815 233 A HN 0.197 nan 8.150 nan 0.000 0.443 234 R N -0.271 120.269 120.500 0.066 0.000 2.066 234 R HA -0.042 4.298 4.340 0.000 0.000 0.232 234 R C 2.440 178.761 176.300 0.034 0.000 1.131 234 R CA 1.398 57.529 56.100 0.051 0.000 0.955 234 R CB -1.318 29.009 30.300 0.046 0.000 0.851 234 R HN 0.509 nan 8.270 nan 0.000 0.432 235 A N 1.199 124.041 122.820 0.036 0.000 1.948 235 A HA -0.154 4.166 4.320 0.000 0.000 0.220 235 A C 2.294 179.887 177.584 0.015 0.000 1.177 235 A CA 1.392 53.444 52.037 0.025 0.000 0.636 235 A CB -0.495 18.523 19.000 0.031 0.000 0.815 235 A HN 0.218 nan 8.150 nan 0.000 0.449 236 I N -0.718 119.866 120.570 0.023 0.000 2.235 236 I HA -0.097 4.074 4.170 0.000 0.000 0.241 236 I C 1.673 177.774 176.117 -0.026 0.000 1.085 236 I CA 0.220 61.526 61.300 0.010 0.000 1.378 236 I CB -0.460 37.563 38.000 0.039 0.000 1.076 236 I HN 0.261 nan 8.210 nan 0.000 0.415 237 L N 0.305 121.523 121.223 -0.009 0.000 2.240 237 L HA -0.145 4.195 4.340 0.000 0.000 0.166 237 L C 2.449 179.270 176.870 -0.082 0.000 0.893 237 L CA 1.043 55.852 54.840 -0.052 0.000 1.058 237 L CB -0.579 41.506 42.059 0.042 0.000 1.371 237 L HN 0.334 nan 8.230 nan 0.000 0.480 238 T N -1.641 112.875 114.554 -0.064 0.000 2.774 238 T HA -0.195 4.155 4.350 0.000 0.000 0.264 238 T C 0.980 175.654 174.700 -0.043 0.000 1.037 238 T CA 0.780 62.847 62.100 -0.055 0.000 1.152 238 T CB -1.492 67.366 68.868 -0.015 0.000 0.842 238 T HN 0.661 nan 8.240 nan 0.000 0.483 239 G N 1.121 109.906 108.800 -0.025 0.000 2.340 239 G HA2 0.280 4.240 3.960 0.000 0.000 0.245 239 G HA3 0.280 4.240 3.960 0.000 0.000 0.245 239 G C 0.567 175.451 174.900 -0.027 0.000 1.294 239 G CA -0.162 44.928 45.100 -0.018 0.000 0.896 239 G HN 0.507 nan 8.290 nan 0.000 0.522 240 K N 1.451 121.837 120.400 -0.024 0.000 1.974 240 K HA -0.130 4.190 4.320 0.000 0.000 0.226 240 K C 0.983 177.571 176.600 -0.020 0.000 1.039 240 K CA 1.658 57.929 56.287 -0.026 0.000 1.022 240 K CB -0.648 31.840 32.500 -0.019 0.000 0.746 240 K HN 0.477 nan 8.250 nan 0.000 0.445 241 T N 1.448 115.996 114.554 -0.010 0.000 2.473 241 T HA -0.130 4.220 4.350 0.000 0.000 0.503 241 T C -0.670 174.028 174.700 -0.004 0.000 0.806 241 T CA 0.899 62.997 62.100 -0.003 0.000 2.696 241 T CB -1.117 67.754 68.868 0.004 0.000 1.618 241 T HN 0.416 nan 8.240 nan 0.000 0.428 242 T N 3.444 117.995 114.554 -0.005 0.000 3.281 242 T HA 0.300 4.651 4.350 0.000 0.000 0.359 242 T C 0.934 175.636 174.700 0.004 0.000 1.459 242 T CA -0.700 61.398 62.100 -0.004 0.000 1.114 242 T CB 0.283 69.145 68.868 -0.010 0.000 1.162 242 T HN 0.706 nan 8.240 nan 0.000 0.665 243 D N 1.978 122.384 120.400 0.009 0.000 2.503 243 D HA 0.059 4.700 4.640 0.000 0.000 0.218 243 D C 0.145 176.457 176.300 0.019 0.000 1.183 243 D CA -0.466 53.542 54.000 0.014 0.000 0.827 243 D CB 0.525 41.335 40.800 0.015 0.000 1.034 243 D HN 0.631 nan 8.370 nan 0.000 0.510 244 K N 0.420 120.833 120.400 0.021 0.000 2.385 244 K HA 0.180 4.500 4.320 0.000 0.000 0.341 244 K C -1.340 175.279 176.600 0.031 0.000 1.328 244 K CA -0.473 55.832 56.287 0.030 0.000 1.154 244 K CB -0.012 32.509 32.500 0.035 0.000 1.409 244 K HN -0.043 nan 8.250 nan 0.000 0.464 245 S N 2.147 117.868 115.700 0.034 0.000 2.541 245 S HA 0.684 5.154 4.470 0.000 0.000 0.283 245 S C -2.152 172.488 174.600 0.066 0.000 1.196 245 S CA -1.136 57.082 58.200 0.030 0.000 1.062 245 S CB 0.748 63.955 63.200 0.012 0.000 1.009 245 S HN 0.472 nan 8.310 nan 0.000 0.502 246 P HA 0.331 nan 4.420 nan 0.000 0.277 246 P C -0.987 176.417 177.300 0.173 0.000 1.240 246 P CA -0.631 62.552 63.100 0.138 0.000 0.798 246 P CB 0.238 32.026 31.700 0.147 0.000 0.979 247 F N 2.671 122.670 119.950 0.082 0.000 2.467 247 F HA 0.225 4.752 4.527 0.000 0.000 0.362 247 F C -0.334 175.538 175.800 0.119 0.000 1.090 247 F CA -0.235 57.811 58.000 0.076 0.000 1.202 247 F CB 0.441 39.467 39.000 0.043 0.000 1.113 247 F HN -0.033 nan 8.300 nan 0.000 0.541 248 V N 8.299 127.980 119.914 -0.389 0.000 2.406 248 V HA 0.229 4.349 4.120 0.000 0.000 0.272 248 V C 0.296 176.203 176.094 -0.311 0.000 1.043 248 V CA -0.576 61.659 62.300 -0.107 0.000 0.915 248 V CB 0.998 32.873 31.823 0.087 0.000 0.988 248 V HN 0.535 nan 8.190 nan 0.000 0.466 249 I N 6.571 127.046 120.570 -0.158 0.000 2.307 249 I HA 0.283 4.453 4.170 0.000 0.000 0.289 249 I C 0.230 176.089 176.117 -0.429 0.000 1.021 249 I CA -0.276 60.787 61.300 -0.395 0.000 1.224 249 I CB 0.617 38.489 38.000 -0.214 0.000 1.376 249 I HN 0.839 nan 8.210 nan 0.000 0.470 250 Y N 2.154 122.215 120.300 -0.398 0.000 2.499 250 Y HA 0.508 5.058 4.550 0.000 0.000 0.253 250 Y C -0.122 175.518 175.900 -0.433 0.000 1.105 250 Y CA -0.722 57.192 58.100 -0.310 0.000 1.240 250 Y CB 0.345 38.723 38.460 -0.136 0.000 1.289 250 Y HN 0.273 nan 8.280 nan 0.000 0.534 251 D N -0.576 119.241 120.400 -0.973 0.000 2.643 251 D HA 0.196 4.836 4.640 0.000 0.000 0.283 251 D C 0.327 176.251 176.300 -0.626 0.000 1.242 251 D CA -0.524 53.147 54.000 -0.548 0.000 0.863 251 D CB 1.607 42.332 40.800 -0.125 0.000 1.382 251 D HN -0.049 nan 8.370 nan 0.000 0.444 252 M N 0.614 120.144 119.600 -0.116 0.000 2.086 252 M HA -0.067 4.413 4.480 0.000 0.000 0.261 252 M C 1.610 177.851 176.300 -0.099 0.000 1.067 252 M CA 1.809 57.105 55.300 -0.007 0.000 1.116 252 M CB -0.753 31.907 32.600 0.100 0.000 1.348 252 M HN 0.370 nan 8.290 nan 0.000 0.407 253 N N -0.697 117.944 118.700 -0.098 0.000 2.069 253 N HA -0.175 4.565 4.740 0.000 0.000 0.191 253 N C 1.601 177.033 175.510 -0.130 0.000 1.031 253 N CA 1.686 54.690 53.050 -0.076 0.000 0.852 253 N CB -0.248 38.222 38.487 -0.029 0.000 1.018 253 N HN 0.443 nan 8.380 nan 0.000 0.423 254 S N 0.901 116.406 115.700 -0.325 0.000 2.423 254 S HA -0.073 4.397 4.470 0.000 0.000 0.231 254 S C 1.902 176.404 174.600 -0.163 0.000 1.014 254 S CA 0.488 58.466 58.200 -0.369 0.000 0.965 254 S CB -0.300 62.221 63.200 -1.131 0.000 0.785 254 S HN 0.201 nan 8.310 nan 0.000 0.495 255 L N 0.976 122.042 121.223 -0.262 0.000 2.109 255 L HA 0.123 4.463 4.340 0.000 0.000 0.207 255 L C 2.327 179.169 176.870 -0.047 0.000 1.086 255 L CA 1.584 56.340 54.840 -0.139 0.000 0.760 255 L CB -0.700 41.291 42.059 -0.113 0.000 0.910 255 L HN 0.216 nan 8.230 nan 0.000 0.437 256 M N -1.019 118.556 119.600 -0.042 0.000 2.081 256 M HA -0.112 4.368 4.480 0.000 0.000 0.261 256 M C 2.125 178.407 176.300 -0.029 0.000 1.075 256 M CA 1.538 56.824 55.300 -0.024 0.000 1.133 256 M CB -1.233 31.358 32.600 -0.014 0.000 1.330 256 M HN 0.222 nan 8.290 nan 0.000 0.414 257 M N 0.125 119.722 119.600 -0.005 0.000 2.818 257 M HA -0.007 4.473 4.480 0.000 0.000 0.226 257 M C 1.395 177.642 176.300 -0.088 0.000 1.050 257 M CA 0.551 55.855 55.300 0.008 0.000 1.059 257 M CB -0.833 31.824 32.600 0.095 0.000 1.634 257 M HN 0.456 nan 8.290 nan 0.000 0.545 258 G N -0.480 108.237 108.800 -0.138 0.000 2.633 258 G HA2 -0.010 3.950 3.960 0.000 0.000 0.198 258 G HA3 -0.010 3.950 3.960 0.000 0.000 0.198 258 G C 1.030 175.769 174.900 -0.269 0.000 1.198 258 G CA -0.215 44.625 45.100 -0.434 0.000 0.685 258 G HN 0.434 nan 8.290 nan 0.000 0.868 259 E N 0.537 120.665 120.200 -0.119 0.000 2.347 259 E HA -0.083 4.267 4.350 0.000 0.000 0.196 259 E C 1.042 177.623 176.600 -0.032 0.000 1.008 259 E CA 0.759 57.126 56.400 -0.056 0.000 0.852 259 E CB 0.089 29.772 29.700 -0.029 0.000 0.783 259 E HN 0.319 nan 8.360 nan 0.000 0.505 260 D N -0.299 120.053 120.400 -0.081 0.000 2.368 260 D HA 0.035 4.676 4.640 0.000 0.000 0.218 260 D C 0.738 176.974 176.300 -0.107 0.000 1.112 260 D CA 0.265 54.224 54.000 -0.069 0.000 0.834 260 D CB 0.407 41.172 40.800 -0.058 0.000 0.953 260 D HN 0.143 nan 8.370 nan 0.000 0.505 261 K N -0.708 119.588 120.400 -0.172 0.000 2.631 261 K HA 0.121 4.441 4.320 0.000 0.000 0.200 261 K C 0.549 177.030 176.600 -0.198 0.000 1.481 261 K CA -0.476 55.684 56.287 -0.213 0.000 1.087 261 K CB 1.065 33.356 32.500 -0.348 0.000 1.502 261 K HN -0.073 nan 8.250 nan 0.000 0.560 262 I N 2.434 122.873 120.570 -0.218 0.000 2.823 262 I HA 0.051 4.222 4.170 0.000 0.000 0.290 262 I C -0.096 176.018 176.117 -0.004 0.000 1.091 262 I CA -0.501 60.732 61.300 -0.113 0.000 1.365 262 I CB 0.803 38.751 38.000 -0.087 0.000 1.427 262 I HN -0.154 nan 8.210 nan 0.000 0.583 263 K N 6.158 126.578 120.400 0.034 0.000 2.228 263 K HA 0.164 4.485 4.320 0.000 0.000 0.284 263 K C -1.509 175.180 176.600 0.148 0.000 1.088 263 K CA 0.452 56.775 56.287 0.061 0.000 0.941 263 K CB -0.515 32.014 32.500 0.049 0.000 1.158 263 K HN 0.411 nan 8.250 nan 0.000 0.438 264 F N 5.212 125.124 119.950 -0.063 0.000 2.771 264 F HA 0.240 4.767 4.527 0.000 0.000 0.365 264 F C -0.551 175.180 175.800 -0.114 0.000 1.169 264 F CA -1.241 56.707 58.000 -0.086 0.000 1.093 264 F CB 0.845 39.805 39.000 -0.067 0.000 1.363 264 F HN 0.419 nan 8.300 nan 0.000 0.496 265 K N 3.798 123.892 120.400 -0.510 0.000 2.121 265 K HA 0.244 4.564 4.320 0.000 0.000 0.235 265 K C -0.530 175.626 176.600 -0.741 0.000 1.200 265 K CA 0.344 56.341 56.287 -0.484 0.000 1.115 265 K CB 0.140 32.488 32.500 -0.253 0.000 1.474 265 K HN 0.857 nan 8.250 nan 0.000 0.295 266 H N 1.588 120.105 119.070 -0.923 0.000 3.845 266 H HA 0.332 4.888 4.556 0.000 0.000 0.115 266 H C -0.976 174.148 175.328 -0.340 0.000 1.246 266 H CA 0.038 55.634 56.048 -0.753 0.000 1.107 266 H CB 0.292 29.339 29.762 -1.192 0.000 0.926 266 H HN 0.398 nan 8.280 nan 0.000 0.195 267 I N 1.035 121.126 120.570 -0.799 0.000 3.322 267 I HA 0.569 4.739 4.170 0.000 0.000 0.313 267 I C -0.747 175.333 176.117 -0.062 0.000 1.129 267 I CA -0.315 60.694 61.300 -0.484 0.000 0.963 267 I CB 2.202 39.848 38.000 -0.590 0.000 1.273 267 I HN 0.714 nan 8.210 nan 0.000 0.473 268 T N -0.434 114.093 114.554 -0.045 0.000 2.804 268 T HA 0.559 4.909 4.350 0.000 0.000 0.290 268 T C -2.890 171.810 174.700 0.001 0.000 1.099 268 T CA -1.826 60.278 62.100 0.006 0.000 1.011 268 T CB 1.361 70.214 68.868 -0.024 0.000 1.291 268 T HN 0.391 nan 8.240 nan 0.000 0.523 269 P HA 0.204 nan 4.420 nan 0.000 0.256 269 P C -0.899 176.398 177.300 -0.005 0.000 1.189 269 P CA 0.232 63.329 63.100 -0.005 0.000 0.808 269 P CB -0.296 31.397 31.700 -0.012 0.000 0.793 270 L N 3.668 124.891 121.223 0.001 0.000 2.534 270 L HA 0.291 4.631 4.340 0.000 0.000 0.259 270 L C 0.032 176.907 176.870 0.008 0.000 1.108 270 L CA -0.373 54.467 54.840 -0.000 0.000 0.905 270 L CB 1.697 43.752 42.059 -0.007 0.000 1.138 270 L HN 0.203 nan 8.230 nan 0.000 0.475 271 Q N 4.577 124.384 119.800 0.011 0.000 2.798 271 Q HA 0.424 4.764 4.340 0.000 0.000 0.250 271 Q C -1.140 174.870 176.000 0.016 0.000 1.006 271 Q CA -0.132 55.681 55.803 0.017 0.000 0.759 271 Q CB 0.759 29.513 28.738 0.027 0.000 1.201 271 Q HN 0.508 nan 8.270 nan 0.000 0.486 272 E N 2.597 122.805 120.200 0.014 0.000 4.339 272 E HA -0.001 4.349 4.350 0.000 0.000 0.385 272 E C -0.883 175.723 176.600 0.011 0.000 1.084 272 E CA -0.152 56.256 56.400 0.013 0.000 0.734 272 E CB -0.942 28.766 29.700 0.012 0.000 1.209 272 E HN 0.345 nan 8.360 nan 0.000 0.566 273 Q N -0.048 119.759 119.800 0.012 0.000 2.407 273 Q HA -0.202 4.138 4.340 0.000 0.000 0.277 273 Q C -0.250 175.756 176.000 0.009 0.000 1.161 273 Q CA 1.809 57.619 55.803 0.011 0.000 0.924 273 Q CB -1.806 26.937 28.738 0.010 0.000 1.318 273 Q HN 0.581 nan 8.270 nan 0.000 0.513 274 S N -0.072 115.634 115.700 0.010 0.000 2.486 274 S HA 0.453 4.923 4.470 0.000 0.000 0.144 274 S C -1.126 173.479 174.600 0.010 0.000 1.542 274 S CA -0.341 57.863 58.200 0.007 0.000 1.262 274 S CB 0.164 63.365 63.200 0.002 0.000 1.462 274 S HN 0.346 nan 8.310 nan 0.000 0.381 275 K N 1.952 122.363 120.400 0.017 0.000 6.236 275 K HA -0.133 4.188 4.320 0.000 0.000 0.607 275 K C -0.334 176.273 176.600 0.013 0.000 1.570 275 K CA 0.519 56.821 56.287 0.025 0.000 1.551 275 K CB -0.641 31.877 32.500 0.030 0.000 1.812 275 K HN 0.582 nan 8.250 nan 0.000 0.338 276 E N 2.505 122.707 120.200 0.004 0.000 2.436 276 E HA -0.039 4.311 4.350 0.000 0.000 0.262 276 E C 1.397 177.973 176.600 -0.039 0.000 1.063 276 E CA 0.524 56.917 56.400 -0.012 0.000 0.944 276 E CB 0.526 30.218 29.700 -0.013 0.000 0.950 276 E HN 0.334 nan 8.360 nan 0.000 0.444 277 V N 2.321 122.219 119.914 -0.025 0.000 2.252 277 V HA -0.350 3.771 4.120 0.000 0.000 0.249 277 V C 2.217 178.247 176.094 -0.107 0.000 1.056 277 V CA 2.657 64.944 62.300 -0.022 0.000 1.022 277 V CB -0.869 30.974 31.823 0.034 0.000 0.641 277 V HN 0.827 nan 8.190 nan 0.000 0.445 278 A N -0.301 122.401 122.820 -0.196 0.000 1.948 278 A HA -0.217 4.103 4.320 0.000 0.000 0.220 278 A C 2.158 179.275 177.584 -0.778 0.000 1.177 278 A CA 2.251 54.029 52.037 -0.431 0.000 0.636 278 A CB -0.580 18.187 19.000 -0.389 0.000 0.815 278 A HN 0.577 nan 8.150 nan 0.000 0.449 279 I N -1.436 118.782 120.570 -0.586 0.000 2.277 279 I HA -0.200 3.970 4.170 0.000 0.000 0.243 279 I C 2.697 178.769 176.117 -0.075 0.000 1.094 279 I CA 1.181 62.227 61.300 -0.424 0.000 1.393 279 I CB -0.387 37.510 38.000 -0.172 0.000 1.078 279 I HN 0.240 nan 8.210 nan 0.000 0.417 280 R N 0.942 121.436 120.500 -0.010 0.000 2.105 280 R HA -0.116 4.224 4.340 0.000 0.000 0.239 280 R C 2.265 178.648 176.300 0.139 0.000 1.135 280 R CA 1.413 57.590 56.100 0.130 0.000 0.967 280 R CB -0.361 29.991 30.300 0.087 0.000 0.861 280 R HN 0.352 nan 8.270 nan 0.000 0.442 281 I N -0.407 120.179 120.570 0.027 0.000 2.353 281 I HA -0.229 3.941 4.170 0.000 0.000 0.248 281 I C 2.034 178.187 176.117 0.060 0.000 1.119 281 I CA 0.916 62.232 61.300 0.027 0.000 1.417 281 I CB -0.208 37.800 38.000 0.013 0.000 1.078 281 I HN 0.079 nan 8.210 nan 0.000 0.421 282 F N 2.040 121.901 119.950 -0.149 0.000 2.102 282 F HA -0.252 4.275 4.527 0.000 0.000 0.298 282 F C 2.610 178.391 175.800 -0.032 0.000 1.105 282 F CA 1.757 59.669 58.000 -0.147 0.000 1.239 282 F CB -0.346 38.493 39.000 -0.268 0.000 0.991 282 F HN 0.041 nan 8.300 nan 0.000 0.474 283 Q N -0.352 119.523 119.800 0.125 0.000 2.226 283 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 283 Q C 2.441 178.434 176.000 -0.013 0.000 0.975 283 Q CA 1.074 56.928 55.803 0.086 0.000 0.866 283 Q CB -0.657 28.240 28.738 0.265 0.000 0.915 283 Q HN 0.598 nan 8.270 nan 0.000 0.440 284 G N 0.292 109.151 108.800 0.099 0.000 2.394 284 G HA2 -0.212 3.748 3.960 0.000 0.000 0.214 284 G HA3 -0.212 3.748 3.960 0.000 0.000 0.214 284 G C 1.382 176.346 174.900 0.107 0.000 1.176 284 G CA 0.646 45.874 45.100 0.214 0.000 0.786 284 G HN 0.371 nan 8.290 nan 0.000 0.533 285 C N 0.490 119.789 119.300 -0.001 0.000 2.456 285 C HA 0.052 4.512 4.460 0.000 0.000 0.279 285 C C 2.903 177.811 174.990 -0.137 0.000 1.427 285 C CA 0.404 59.416 59.018 -0.011 0.000 1.778 285 C CB -0.434 27.362 27.740 0.093 0.000 1.842 285 C HN 0.389 nan 8.230 nan 0.000 0.531 286 Q N -0.145 119.478 119.800 -0.295 0.000 2.049 286 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 286 Q C 1.968 177.637 176.000 -0.552 0.000 0.971 286 Q CA 1.256 56.747 55.803 -0.519 0.000 0.833 286 Q CB -0.784 27.532 28.738 -0.704 0.000 0.896 286 Q HN 0.729 nan 8.270 nan 0.000 0.434 287 F N 2.188 121.841 119.950 -0.495 0.000 2.171 287 F HA -0.184 4.343 4.527 0.000 0.000 0.300 287 F C 2.003 177.720 175.800 -0.139 0.000 1.090 287 F CA 1.259 59.113 58.000 -0.245 0.000 1.293 287 F CB 0.145 39.099 39.000 -0.077 0.000 1.013 287 F HN -0.035 nan 8.300 nan 0.000 0.486 288 R N 0.469 121.080 120.500 0.185 0.000 2.073 288 R HA -0.086 4.254 4.340 0.000 0.000 0.229 288 R C 2.568 178.827 176.300 -0.068 0.000 1.120 288 R CA 1.453 57.626 56.100 0.121 0.000 0.967 288 R CB -1.757 28.610 30.300 0.113 0.000 0.862 288 R HN 0.478 nan 8.270 nan 0.000 0.436 289 S N 0.627 116.233 115.700 -0.156 0.000 2.382 289 S HA -0.081 4.389 4.470 0.000 0.000 0.228 289 S C 2.225 176.675 174.600 -0.251 0.000 1.027 289 S CA 1.302 59.360 58.200 -0.236 0.000 0.991 289 S CB -0.724 62.299 63.200 -0.296 0.000 0.823 289 S HN 0.027 nan 8.310 nan 0.000 0.469 290 V N 2.365 122.107 119.914 -0.287 0.000 2.515 290 V HA -0.141 3.979 4.120 0.000 0.000 0.250 290 V C 2.718 178.680 176.094 -0.221 0.000 1.058 290 V CA 1.986 64.136 62.300 -0.251 0.000 1.064 290 V CB -0.853 30.822 31.823 -0.247 0.000 0.675 290 V HN 0.549 nan 8.190 nan 0.000 0.461 291 E N 0.479 120.536 120.200 -0.238 0.000 2.047 291 E HA -0.166 4.184 4.350 0.000 0.000 0.191 291 E C 2.385 178.921 176.600 -0.107 0.000 0.987 291 E CA 1.232 57.528 56.400 -0.173 0.000 0.799 291 E CB -0.364 29.270 29.700 -0.109 0.000 0.752 291 E HN 0.577 nan 8.360 nan 0.000 0.449 292 A N 1.103 123.863 122.820 -0.099 0.000 1.986 292 A HA -0.180 4.140 4.320 0.000 0.000 0.220 292 A C 2.486 180.030 177.584 -0.067 0.000 1.171 292 A CA 1.263 53.260 52.037 -0.067 0.000 0.640 292 A CB -0.720 18.212 19.000 -0.113 0.000 0.811 292 A HN 0.123 nan 8.150 nan 0.000 0.451 293 V N -0.238 119.607 119.914 -0.115 0.000 2.343 293 V HA -0.289 3.832 4.120 0.000 0.000 0.247 293 V C 2.735 178.789 176.094 -0.067 0.000 1.051 293 V CA 2.388 64.629 62.300 -0.099 0.000 1.036 293 V CB -0.698 31.054 31.823 -0.118 0.000 0.654 293 V HN 0.755 nan 8.190 nan 0.000 0.451 294 Q N 0.423 120.176 119.800 -0.078 0.000 2.167 294 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 294 Q C 2.009 177.957 176.000 -0.086 0.000 0.970 294 Q CA 1.846 57.604 55.803 -0.075 0.000 0.855 294 Q CB -0.228 28.460 28.738 -0.083 0.000 0.911 294 Q HN 0.730 nan 8.270 nan 0.000 0.438 295 E N -0.309 119.839 120.200 -0.086 0.000 2.107 295 E HA -0.094 4.256 4.350 0.000 0.000 0.191 295 E C 1.958 178.446 176.600 -0.187 0.000 0.982 295 E CA 1.155 57.453 56.400 -0.171 0.000 0.809 295 E CB -0.089 29.540 29.700 -0.118 0.000 0.756 295 E HN 0.425 nan 8.360 nan 0.000 0.459 296 I N 1.174 121.760 120.570 0.027 0.000 2.315 296 I HA -0.221 3.949 4.170 0.000 0.000 0.248 296 I C 2.294 178.431 176.117 0.033 0.000 1.117 296 I CA 1.008 62.390 61.300 0.137 0.000 1.404 296 I CB -0.318 37.750 38.000 0.112 0.000 1.071 296 I HN 0.087 nan 8.210 nan 0.000 0.419 297 T N -0.038 114.497 114.554 -0.030 0.000 2.746 297 T HA -0.237 4.114 4.350 0.000 0.000 0.267 297 T C 1.835 176.486 174.700 -0.081 0.000 1.039 297 T CA 1.551 63.619 62.100 -0.053 0.000 1.142 297 T CB -0.228 68.621 68.868 -0.032 0.000 0.866 297 T HN 0.438 nan 8.240 nan 0.000 0.444 298 E N -0.246 119.900 120.200 -0.090 0.000 2.077 298 E HA -0.177 4.173 4.350 0.000 0.000 0.193 298 E C 2.054 178.586 176.600 -0.114 0.000 0.989 298 E CA 0.930 57.269 56.400 -0.101 0.000 0.800 298 E CB -0.212 29.410 29.700 -0.129 0.000 0.746 298 E HN 0.585 nan 8.360 nan 0.000 0.452 299 Y N 1.007 121.151 120.300 -0.259 0.000 2.145 299 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 299 Y C 2.112 177.907 175.900 -0.175 0.000 1.145 299 Y CA 1.715 59.680 58.100 -0.225 0.000 1.148 299 Y CB -0.733 37.595 38.460 -0.221 0.000 0.981 299 Y HN 0.129 nan 8.280 nan 0.000 0.507 300 A N 0.567 123.178 122.820 -0.349 0.000 1.917 300 A HA -0.264 4.057 4.320 0.000 0.000 0.219 300 A C 2.225 179.412 177.584 -0.661 0.000 1.182 300 A CA 2.201 53.816 52.037 -0.704 0.000 0.633 300 A CB -0.683 17.753 19.000 -0.941 0.000 0.819 300 A HN 0.550 nan 8.150 nan 0.000 0.448 301 K N 0.389 120.598 120.400 -0.318 0.000 2.281 301 K HA -0.131 4.189 4.320 0.000 0.000 0.203 301 K C 2.141 178.721 176.600 -0.034 0.000 1.046 301 K CA 1.495 57.767 56.287 -0.025 0.000 0.938 301 K CB -0.217 32.296 32.500 0.022 0.000 0.737 301 K HN 0.706 nan 8.250 nan 0.000 0.458 302 S N 0.647 116.253 115.700 -0.155 0.000 2.489 302 S HA 0.017 4.487 4.470 0.000 0.000 0.228 302 S C 0.874 175.478 174.600 0.006 0.000 0.995 302 S CA -0.044 58.113 58.200 -0.073 0.000 0.934 302 S CB -0.371 62.726 63.200 -0.172 0.000 0.771 302 S HN 0.112 nan 8.310 nan 0.000 0.522 303 I N 3.333 123.823 120.570 -0.132 0.000 2.517 303 I HA 0.209 4.379 4.170 0.000 0.000 0.285 303 I C -2.458 173.696 176.117 0.062 0.000 1.106 303 I CA -2.217 59.055 61.300 -0.046 0.000 1.402 303 I CB 0.324 38.255 38.000 -0.115 0.000 1.399 303 I HN -0.021 nan 8.210 nan 0.000 0.535 304 P HA -0.000 nan 4.420 nan 0.000 0.260 304 P C 0.858 178.185 177.300 0.046 0.000 1.185 304 P CA 0.838 63.939 63.100 0.001 0.000 0.763 304 P CB 0.580 32.239 31.700 -0.068 0.000 0.776 305 G N 2.820 111.648 108.800 0.047 0.000 2.284 305 G HA2 -0.383 3.577 3.960 0.000 0.000 0.230 305 G HA3 -0.383 3.577 3.960 0.000 0.000 0.230 305 G C 0.913 175.843 174.900 0.050 0.000 1.021 305 G CA 0.184 45.307 45.100 0.039 0.000 0.619 305 G HN 0.480 nan 8.290 nan 0.000 0.510 306 F N 2.381 122.319 119.950 -0.019 0.000 2.069 306 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 306 F C 2.813 178.604 175.800 -0.014 0.000 1.113 306 F CA 3.431 61.421 58.000 -0.017 0.000 1.214 306 F CB -0.381 38.602 39.000 -0.028 0.000 0.978 306 F HN 0.496 nan 8.300 nan 0.000 0.474 307 V N -1.920 118.031 119.914 0.062 0.000 3.141 307 V HA -0.174 3.946 4.120 0.000 0.000 0.265 307 V C 1.465 177.512 176.094 -0.079 0.000 1.126 307 V CA 2.063 64.353 62.300 -0.017 0.000 1.141 307 V CB -1.457 30.408 31.823 0.071 0.000 0.743 307 V HN 0.431 nan 8.190 nan 0.000 0.492 308 N N 0.342 118.998 118.700 -0.073 0.000 2.457 308 N HA 0.211 4.951 4.740 0.000 0.000 0.180 308 N C 0.476 175.926 175.510 -0.101 0.000 1.050 308 N CA 0.033 53.043 53.050 -0.065 0.000 0.906 308 N CB -0.077 38.387 38.487 -0.039 0.000 0.968 308 N HN 0.455 nan 8.380 nan 0.000 0.445 309 L N 0.974 122.093 121.223 -0.174 0.000 2.464 309 L HA 0.071 4.411 4.340 0.000 0.000 0.264 309 L C 0.455 177.224 176.870 -0.169 0.000 1.199 309 L CA -0.461 54.265 54.840 -0.190 0.000 0.818 309 L CB 0.239 42.118 42.059 -0.301 0.000 1.102 309 L HN 0.097 nan 8.230 nan 0.000 0.473 310 D N 0.312 120.638 120.400 -0.123 0.000 2.525 310 D HA -0.027 4.614 4.640 0.000 0.000 0.235 310 D C 0.883 177.116 176.300 -0.111 0.000 1.137 310 D CA -0.059 53.886 54.000 -0.091 0.000 0.868 310 D CB 0.829 41.589 40.800 -0.067 0.000 1.180 310 D HN 0.290 nan 8.370 nan 0.000 0.465 311 L N 3.700 124.874 121.223 -0.082 0.000 2.012 311 L HA -0.183 4.157 4.340 0.000 0.000 0.210 311 L C 2.179 179.017 176.870 -0.054 0.000 1.073 311 L CA 1.237 56.033 54.840 -0.074 0.000 0.748 311 L CB -0.710 41.325 42.059 -0.041 0.000 0.891 311 L HN 0.568 nan 8.230 nan 0.000 0.431 312 N N -0.074 118.605 118.700 -0.035 0.000 2.094 312 N HA -0.220 4.520 4.740 0.000 0.000 0.191 312 N C 1.467 176.971 175.510 -0.011 0.000 1.023 312 N CA 1.776 54.818 53.050 -0.012 0.000 0.857 312 N CB -0.386 38.097 38.487 -0.007 0.000 1.013 312 N HN 0.404 nan 8.380 nan 0.000 0.426 313 D N 1.135 121.510 120.400 -0.042 0.000 2.117 313 D HA -0.099 4.541 4.640 0.000 0.000 0.197 313 D C 2.071 178.338 176.300 -0.056 0.000 0.987 313 D CA 0.797 54.770 54.000 -0.044 0.000 0.829 313 D CB -0.280 40.474 40.800 -0.077 0.000 0.961 313 D HN 0.377 nan 8.370 nan 0.000 0.460 314 Q N 0.160 119.868 119.800 -0.155 0.000 2.077 314 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 314 Q C 2.357 178.412 176.000 0.091 0.000 0.989 314 Q CA 1.123 56.810 55.803 -0.193 0.000 0.853 314 Q CB -0.116 28.447 28.738 -0.292 0.000 0.907 314 Q HN 0.182 nan 8.270 nan 0.000 0.418 315 V N 0.522 120.470 119.914 0.057 0.000 2.295 315 V HA -0.273 3.847 4.120 0.000 0.000 0.246 315 V C 2.244 178.406 176.094 0.112 0.000 1.049 315 V CA 2.223 64.573 62.300 0.084 0.000 1.024 315 V CB -0.960 30.892 31.823 0.049 0.000 0.648 315 V HN 0.439 nan 8.190 nan 0.000 0.447 316 T N 0.664 115.290 114.554 0.120 0.000 2.684 316 T HA -0.185 4.165 4.350 0.000 0.000 0.267 316 T C 1.878 176.735 174.700 0.261 0.000 1.036 316 T CA 1.773 63.997 62.100 0.206 0.000 1.148 316 T CB -0.371 68.593 68.868 0.158 0.000 0.863 316 T HN 0.311 nan 8.240 nan 0.000 0.436 317 L N 0.047 121.391 121.223 0.203 0.000 2.079 317 L HA -0.098 4.242 4.340 0.000 0.000 0.210 317 L C 2.375 179.374 176.870 0.215 0.000 1.081 317 L CA 0.815 55.791 54.840 0.227 0.000 0.752 317 L CB -0.556 41.677 42.059 0.290 0.000 0.896 317 L HN 0.221 nan 8.230 nan 0.000 0.433 318 L N -0.134 121.212 121.223 0.206 0.000 2.072 318 L HA -0.148 4.192 4.340 0.000 0.000 0.205 318 L C 2.534 179.448 176.870 0.074 0.000 1.079 318 L CA 1.540 56.457 54.840 0.127 0.000 0.752 318 L CB -0.884 41.249 42.059 0.123 0.000 0.906 318 L HN 0.180 nan 8.230 nan 0.000 0.436 319 K N -0.685 119.745 120.400 0.049 0.000 2.001 319 K HA -0.240 4.080 4.320 0.000 0.000 0.214 319 K C 1.773 178.255 176.600 -0.197 0.000 1.050 319 K CA 2.043 58.266 56.287 -0.106 0.000 0.934 319 K CB -0.290 32.079 32.500 -0.219 0.000 0.718 319 K HN 0.273 nan 8.250 nan 0.000 0.443 320 Y N -0.944 119.369 120.300 0.022 0.000 2.471 320 Y HA 0.172 4.722 4.550 0.000 0.000 0.286 320 Y C 1.841 177.743 175.900 0.003 0.000 1.188 320 Y CA 0.352 58.445 58.100 -0.011 0.000 1.286 320 Y CB 0.685 39.135 38.460 -0.017 0.000 1.072 320 Y HN 0.245 nan 8.280 nan 0.000 0.517 321 G N -1.510 107.370 108.800 0.134 0.000 2.748 321 G HA2 -0.068 3.892 3.960 0.000 0.000 0.204 321 G HA3 -0.068 3.892 3.960 0.000 0.000 0.204 321 G C 1.480 176.401 174.900 0.034 0.000 1.095 321 G CA 0.506 45.654 45.100 0.080 0.000 0.775 321 G HN 0.232 nan 8.290 nan 0.000 0.531 322 V N 0.928 120.865 119.914 0.038 0.000 2.392 322 V HA -0.196 3.924 4.120 0.000 0.000 0.249 322 V C 2.479 178.490 176.094 -0.138 0.000 1.059 322 V CA 2.636 64.911 62.300 -0.041 0.000 1.051 322 V CB -0.519 31.268 31.823 -0.060 0.000 0.658 322 V HN 0.481 nan 8.190 nan 0.000 0.455 323 H N 0.533 119.474 119.070 -0.215 0.000 2.293 323 H HA -0.092 4.464 4.556 0.000 0.000 0.300 323 H C 2.325 177.450 175.328 -0.339 0.000 1.082 323 H CA 2.190 58.031 56.048 -0.344 0.000 1.308 323 H CB -0.279 29.379 29.762 -0.173 0.000 1.375 323 H HN 0.545 nan 8.280 nan 0.000 0.495 324 E N -0.050 120.146 120.200 -0.007 0.000 2.085 324 E HA -0.158 4.192 4.350 0.000 0.000 0.194 324 E C 1.911 178.437 176.600 -0.122 0.000 0.994 324 E CA 1.087 57.462 56.400 -0.041 0.000 0.801 324 E CB 0.016 29.694 29.700 -0.037 0.000 0.743 324 E HN 0.327 nan 8.360 nan 0.000 0.453 325 I N 0.914 121.399 120.570 -0.141 0.000 2.202 325 I HA -0.232 3.938 4.170 0.000 0.000 0.242 325 I C 2.396 178.381 176.117 -0.219 0.000 1.091 325 I CA 1.222 62.433 61.300 -0.149 0.000 1.368 325 I CB -0.920 37.018 38.000 -0.104 0.000 1.058 325 I HN 0.172 nan 8.210 nan 0.000 0.410 326 I N -0.068 120.293 120.570 -0.348 0.000 2.194 326 I HA -0.363 3.807 4.170 0.000 0.000 0.246 326 I C 2.536 178.405 176.117 -0.413 0.000 1.093 326 I CA 1.710 62.734 61.300 -0.459 0.000 1.355 326 I CB -0.472 37.100 38.000 -0.712 0.000 1.046 326 I HN 0.135 nan 8.210 nan 0.000 0.413 327 Y N 0.568 120.748 120.300 -0.200 0.000 2.373 327 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 327 Y C 2.794 178.631 175.900 -0.105 0.000 1.129 327 Y CA 0.957 58.930 58.100 -0.212 0.000 1.226 327 Y CB -1.389 36.856 38.460 -0.358 0.000 1.000 327 Y HN 0.132 nan 8.280 nan 0.000 0.549 328 T N -0.211 114.338 114.554 -0.009 0.000 2.737 328 T HA -0.159 4.191 4.350 0.000 0.000 0.265 328 T C 1.918 176.642 174.700 0.040 0.000 1.038 328 T CA 1.489 63.588 62.100 -0.001 0.000 1.144 328 T CB -0.286 68.608 68.868 0.042 0.000 0.866 328 T HN 0.269 nan 8.240 nan 0.000 0.434 329 M N 0.525 120.103 119.600 -0.036 0.000 2.476 329 M HA 0.170 4.650 4.480 0.000 0.000 0.262 329 M C 2.152 178.434 176.300 -0.031 0.000 1.079 329 M CA 0.689 55.948 55.300 -0.068 0.000 1.104 329 M CB -0.308 32.139 32.600 -0.255 0.000 1.409 329 M HN 0.175 nan 8.290 nan 0.000 0.467 330 L N 0.245 121.460 121.223 -0.013 0.000 2.109 330 L HA -0.113 4.227 4.340 0.000 0.000 0.207 330 L C 2.660 179.551 176.870 0.035 0.000 1.086 330 L CA 1.037 55.875 54.840 -0.003 0.000 0.760 330 L CB -0.336 41.728 42.059 0.009 0.000 0.910 330 L HN 0.280 nan 8.230 nan 0.000 0.437 331 A N -0.590 122.286 122.820 0.093 0.000 1.917 331 A HA -0.254 4.066 4.320 0.000 0.000 0.219 331 A C 2.311 179.964 177.584 0.115 0.000 1.182 331 A CA 2.250 54.351 52.037 0.106 0.000 0.633 331 A CB -0.815 18.265 19.000 0.133 0.000 0.819 331 A HN 0.514 nan 8.150 nan 0.000 0.448 332 S N -0.500 115.275 115.700 0.124 0.000 2.440 332 S HA -0.030 4.440 4.470 0.000 0.000 0.238 332 S C 1.335 175.993 174.600 0.097 0.000 1.010 332 S CA 1.258 59.526 58.200 0.114 0.000 0.972 332 S CB -0.306 62.959 63.200 0.108 0.000 0.774 332 S HN 0.530 nan 8.310 nan 0.000 0.501 333 L N -0.257 121.017 121.223 0.085 0.000 2.640 333 L HA 0.349 4.689 4.340 0.000 0.000 0.230 333 L C 0.333 177.288 176.870 0.142 0.000 1.123 333 L CA 0.042 54.943 54.840 0.103 0.000 0.900 333 L CB -0.146 41.956 42.059 0.071 0.000 1.146 333 L HN 0.236 nan 8.230 nan 0.000 0.484 334 M N 0.559 120.238 119.600 0.132 0.000 2.644 334 M HA 0.392 4.873 4.480 0.000 0.000 0.316 334 M C -0.696 175.732 176.300 0.214 0.000 1.200 334 M CA -0.467 54.945 55.300 0.188 0.000 0.944 334 M CB 2.165 34.830 32.600 0.108 0.000 1.691 334 M HN 0.065 nan 8.290 nan 0.000 0.471 335 N N 0.028 118.902 118.700 0.289 0.000 2.732 335 N HA 0.326 5.066 4.740 0.000 0.000 0.259 335 N C -0.832 174.828 175.510 0.249 0.000 1.402 335 N CA -0.830 52.355 53.050 0.226 0.000 0.829 335 N CB 1.172 39.791 38.487 0.218 0.000 1.495 335 N HN 0.501 nan 8.380 nan 0.000 0.511 336 K N -0.453 120.039 120.400 0.154 0.000 2.362 336 K HA -0.107 4.213 4.320 0.000 0.000 0.202 336 K C 0.027 176.639 176.600 0.020 0.000 1.045 336 K CA 1.473 57.816 56.287 0.092 0.000 0.936 336 K CB -0.056 32.474 32.500 0.049 0.000 0.747 336 K HN 0.468 nan 8.250 nan 0.000 0.467 337 D N -0.585 119.878 120.400 0.106 0.000 2.388 337 D HA 0.096 4.736 4.640 0.000 0.000 0.208 337 D C 0.927 177.268 176.300 0.069 0.000 1.035 337 D CA 0.600 54.658 54.000 0.097 0.000 0.875 337 D CB 1.064 41.993 40.800 0.216 0.000 0.984 337 D HN 0.294 nan 8.370 nan 0.000 0.508 338 G N -0.075 108.832 108.800 0.177 0.000 2.340 338 G HA2 0.370 4.330 3.960 0.000 0.000 0.299 338 G HA3 0.370 4.330 3.960 0.000 0.000 0.299 338 G C -2.112 172.828 174.900 0.068 0.000 1.291 338 G CA -0.371 44.621 45.100 -0.181 0.000 0.841 338 G HN 0.024 nan 8.290 nan 0.000 0.500 339 V N 0.385 120.163 119.914 -0.225 0.000 2.656 339 V HA 0.706 4.827 4.120 0.000 0.000 0.307 339 V C -0.099 175.981 176.094 -0.024 0.000 1.051 339 V CA -0.904 61.396 62.300 0.000 0.000 0.893 339 V CB 1.437 33.254 31.823 -0.010 0.000 0.999 339 V HN 0.788 nan 8.190 nan 0.000 0.426 340 L N 5.833 127.170 121.223 0.189 0.000 2.461 340 L HA 0.340 4.681 4.340 0.000 0.000 0.272 340 L C -0.449 176.495 176.870 0.123 0.000 1.197 340 L CA 0.300 55.283 54.840 0.238 0.000 0.836 340 L CB 1.046 43.236 42.059 0.218 0.000 1.105 340 L HN 0.548 nan 8.230 nan 0.000 0.477 341 I N 0.831 121.479 120.570 0.129 0.000 3.042 341 I HA 0.232 4.402 4.170 0.000 0.000 0.310 341 I C 0.183 176.362 176.117 0.104 0.000 1.117 341 I CA -0.302 61.051 61.300 0.089 0.000 1.003 341 I CB 1.956 39.987 38.000 0.052 0.000 1.228 341 I HN 0.585 nan 8.210 nan 0.000 0.443 342 S N 3.228 118.989 115.700 0.101 0.000 3.527 342 S HA -0.180 4.290 4.470 0.000 0.000 0.409 342 S C 0.751 175.416 174.600 0.109 0.000 0.900 342 S CA 1.333 59.604 58.200 0.119 0.000 1.320 342 S CB -1.096 62.172 63.200 0.114 0.000 0.915 342 S HN 1.001 nan 8.310 nan 0.000 0.575 343 E N -0.151 120.110 120.200 0.102 0.000 3.370 343 E HA -0.229 4.122 4.350 0.000 0.000 0.291 343 E C 1.072 177.724 176.600 0.088 0.000 0.916 343 E CA 2.617 59.069 56.400 0.087 0.000 0.981 343 E CB -1.564 28.184 29.700 0.080 0.000 1.498 343 E HN 2.315 nan 8.360 nan 0.000 0.452 344 G N -1.328 107.533 108.800 0.103 0.000 2.141 344 G HA2 -0.322 3.638 3.960 0.000 0.000 0.231 344 G HA3 -0.322 3.638 3.960 0.000 0.000 0.231 344 G C 0.599 175.572 174.900 0.122 0.000 0.984 344 G CA 0.347 45.516 45.100 0.115 0.000 0.660 344 G HN 0.277 nan 8.290 nan 0.000 0.525 345 Q N 0.019 119.891 119.800 0.119 0.000 2.425 345 Q HA 0.285 4.625 4.340 0.000 0.000 0.204 345 Q C 1.362 177.465 176.000 0.171 0.000 0.933 345 Q CA 1.168 57.045 55.803 0.124 0.000 0.939 345 Q CB 0.729 29.526 28.738 0.100 0.000 1.044 345 Q HN 0.874 nan 8.270 nan 0.000 0.513 346 G N -0.404 108.508 108.800 0.187 0.000 2.730 346 G HA2 0.570 4.530 3.960 0.000 0.000 0.289 346 G HA3 0.570 4.530 3.960 0.000 0.000 0.289 346 G C -1.883 173.194 174.900 0.294 0.000 1.341 346 G CA -0.535 44.709 45.100 0.240 0.000 0.932 346 G HN 0.053 nan 8.290 nan 0.000 0.481 347 F N 0.736 120.743 119.950 0.096 0.000 2.730 347 F HA 0.589 5.116 4.527 0.000 0.000 0.335 347 F C -0.503 175.347 175.800 0.083 0.000 1.212 347 F CA -0.956 57.095 58.000 0.085 0.000 1.016 347 F CB 2.007 41.046 39.000 0.065 0.000 1.290 347 F HN 0.443 nan 8.300 nan 0.000 0.495 348 M N 6.621 126.040 119.600 -0.301 0.000 2.129 348 M HA 0.335 4.815 4.480 0.000 0.000 0.348 348 M C -0.034 176.054 176.300 -0.353 0.000 1.116 348 M CA -0.444 54.757 55.300 -0.166 0.000 1.022 348 M CB 1.159 33.766 32.600 0.011 0.000 1.599 348 M HN 0.775 nan 8.290 nan 0.000 0.449 349 T N 1.498 115.967 114.554 -0.141 0.000 2.932 349 T HA 0.139 4.489 4.350 0.000 0.000 0.312 349 T C 0.952 175.619 174.700 -0.056 0.000 1.071 349 T CA -0.253 61.791 62.100 -0.094 0.000 1.128 349 T CB 0.971 69.908 68.868 0.116 0.000 0.984 349 T HN 0.960 nan 8.240 nan 0.000 0.549 350 R N 0.785 121.152 120.500 -0.221 0.000 2.075 350 R HA -0.120 4.221 4.340 0.000 0.000 0.232 350 R C 2.318 178.490 176.300 -0.213 0.000 1.126 350 R CA 1.343 57.143 56.100 -0.501 0.000 0.963 350 R CB -0.326 29.420 30.300 -0.923 0.000 0.858 350 R HN 0.870 nan 8.270 nan 0.000 0.435 351 E N 0.290 120.437 120.200 -0.088 0.000 2.118 351 E HA -0.228 4.122 4.350 0.000 0.000 0.195 351 E C 1.649 178.302 176.600 0.088 0.000 0.992 351 E CA 1.262 57.662 56.400 0.001 0.000 0.804 351 E CB -0.321 29.403 29.700 0.040 0.000 0.741 351 E HN 0.340 nan 8.360 nan 0.000 0.458 352 F N 1.311 121.255 119.950 -0.010 0.000 2.075 352 F HA -0.122 4.405 4.527 0.000 0.000 0.297 352 F C 2.298 178.119 175.800 0.034 0.000 1.113 352 F CA 1.278 59.288 58.000 0.017 0.000 1.218 352 F CB -0.656 38.351 39.000 0.011 0.000 0.984 352 F HN -0.019 nan 8.300 nan 0.000 0.472 353 L N 0.272 121.438 121.223 -0.096 0.000 2.189 353 L HA -0.256 4.085 4.340 0.000 0.000 0.214 353 L C 2.416 179.247 176.870 -0.064 0.000 1.097 353 L CA 1.779 56.550 54.840 -0.114 0.000 0.764 353 L CB -0.646 41.495 42.059 0.137 0.000 0.900 353 L HN 0.166 nan 8.230 nan 0.000 0.436 354 K N -0.094 120.284 120.400 -0.038 0.000 2.418 354 K HA -0.047 4.273 4.320 0.000 0.000 0.195 354 K C 1.578 178.160 176.600 -0.029 0.000 1.035 354 K CA 0.867 57.150 56.287 -0.006 0.000 1.003 354 K CB 0.216 32.713 32.500 -0.006 0.000 0.793 354 K HN 0.281 nan 8.250 nan 0.000 0.494 355 S N 0.297 115.948 115.700 -0.082 0.000 2.622 355 S HA 0.234 4.704 4.470 0.000 0.000 0.236 355 S C 0.407 174.950 174.600 -0.095 0.000 0.956 355 S CA -0.742 57.422 58.200 -0.060 0.000 0.971 355 S CB -0.319 62.871 63.200 -0.017 0.000 0.782 355 S HN 0.085 nan 8.310 nan 0.000 0.468 356 L N 1.079 122.240 121.223 -0.103 0.000 2.490 356 L HA 0.437 4.777 4.340 0.000 0.000 0.245 356 L C 1.268 178.156 176.870 0.030 0.000 1.185 356 L CA -1.212 53.588 54.840 -0.068 0.000 0.813 356 L CB 0.299 42.333 42.059 -0.042 0.000 1.233 356 L HN 0.219 nan 8.230 nan 0.000 0.489 357 R N 0.366 120.918 120.500 0.086 0.000 2.619 357 R HA -0.131 4.209 4.340 0.000 0.000 0.268 357 R C 0.864 177.213 176.300 0.082 0.000 0.990 357 R CA -0.163 56.005 56.100 0.114 0.000 1.092 357 R CB 0.490 30.919 30.300 0.215 0.000 0.935 357 R HN 0.455 nan 8.270 nan 0.000 0.415 358 K N 4.215 124.628 120.400 0.021 0.000 2.097 358 K HA -0.246 4.074 4.320 0.000 0.000 0.223 358 K C -0.920 175.632 176.600 -0.080 0.000 1.049 358 K CA 2.703 58.974 56.287 -0.026 0.000 0.956 358 K CB -1.433 31.043 32.500 -0.040 0.000 0.746 358 K HN 0.604 nan 8.250 nan 0.000 0.461 359 P HA -0.075 nan 4.420 nan 0.000 0.213 359 P C 1.053 178.131 177.300 -0.369 0.000 1.170 359 P CA 1.155 64.023 63.100 -0.387 0.000 0.889 359 P CB -0.043 31.231 31.700 -0.710 0.000 0.782 360 F N -0.487 119.402 119.950 -0.103 0.000 2.546 360 F HA 0.050 4.577 4.527 0.000 0.000 0.298 360 F C 2.251 178.077 175.800 0.044 0.000 1.120 360 F CA 1.169 59.132 58.000 -0.061 0.000 1.456 360 F CB -1.451 37.493 39.000 -0.093 0.000 1.088 360 F HN -0.041 nan 8.300 nan 0.000 0.572 361 G N -0.260 108.625 108.800 0.141 0.000 2.920 361 G HA2 -0.114 3.846 3.960 0.000 0.000 0.208 361 G HA3 -0.114 3.846 3.960 0.000 0.000 0.208 361 G C 0.718 175.682 174.900 0.108 0.000 1.159 361 G CA 0.683 45.845 45.100 0.104 0.000 0.784 361 G HN 0.432 nan 8.290 nan 0.000 0.535 362 D N -1.138 119.334 120.400 0.120 0.000 2.469 362 D HA 0.090 4.730 4.640 0.000 0.000 0.215 362 D C 1.348 177.746 176.300 0.164 0.000 1.154 362 D CA -0.835 53.227 54.000 0.104 0.000 0.832 362 D CB -0.400 40.428 40.800 0.046 0.000 1.008 362 D HN 0.123 nan 8.370 nan 0.000 0.506 363 F N 1.561 121.546 119.950 0.059 0.000 2.084 363 F HA 0.005 4.532 4.527 0.000 0.000 0.296 363 F C 1.793 177.648 175.800 0.091 0.000 1.111 363 F CA 1.416 59.466 58.000 0.083 0.000 1.224 363 F CB -0.007 39.108 39.000 0.190 0.000 0.991 363 F HN -0.147 nan 8.300 nan 0.000 0.471 364 M N -0.218 119.355 119.600 -0.045 0.000 2.514 364 M HA -0.014 4.466 4.480 0.000 0.000 0.258 364 M C 1.903 178.239 176.300 0.059 0.000 1.119 364 M CA 0.608 55.802 55.300 -0.176 0.000 1.111 364 M CB -0.906 31.693 32.600 -0.001 0.000 1.390 364 M HN 0.117 nan 8.290 nan 0.000 0.475 365 E N 0.936 121.259 120.200 0.205 0.000 2.049 365 E HA -0.158 4.192 4.350 0.000 0.000 0.198 365 E C -0.711 175.985 176.600 0.161 0.000 1.007 365 E CA 1.636 58.195 56.400 0.266 0.000 0.809 365 E CB -1.584 28.201 29.700 0.142 0.000 0.749 365 E HN 0.344 nan 8.360 nan 0.000 0.450 366 P HA -0.118 nan 4.420 nan 0.000 0.228 366 P C 0.839 178.118 177.300 -0.035 0.000 1.151 366 P CA 1.126 64.227 63.100 0.001 0.000 0.770 366 P CB 0.141 31.813 31.700 -0.047 0.000 0.786 367 K N -0.890 119.439 120.400 -0.118 0.000 2.166 367 K HA 0.060 4.380 4.320 0.000 0.000 0.201 367 K C 2.026 178.592 176.600 -0.057 0.000 1.052 367 K CA 0.788 56.968 56.287 -0.178 0.000 0.969 367 K CB -1.051 31.215 32.500 -0.390 0.000 0.761 367 K HN 0.180 nan 8.250 nan 0.000 0.459 368 F N 2.558 122.522 119.950 0.025 0.000 2.146 368 F HA -0.088 4.439 4.527 0.000 0.000 0.298 368 F C 2.262 178.088 175.800 0.043 0.000 1.096 368 F CA 1.233 59.253 58.000 0.034 0.000 1.275 368 F CB -0.347 38.662 39.000 0.015 0.000 1.008 368 F HN 0.121 nan 8.300 nan 0.000 0.480 369 E N -0.482 119.858 120.200 0.233 0.000 2.051 369 E HA -0.254 4.096 4.350 0.000 0.000 0.192 369 E C 2.076 178.762 176.600 0.143 0.000 0.991 369 E CA 1.603 58.096 56.400 0.155 0.000 0.799 369 E CB -0.551 29.223 29.700 0.123 0.000 0.748 369 E HN 0.414 nan 8.360 nan 0.000 0.449 370 F N 1.853 121.816 119.950 0.023 0.000 2.051 370 F HA -0.164 4.362 4.527 -0.000 0.000 0.296 370 F C 2.292 178.135 175.800 0.072 0.000 1.122 370 F CA 1.537 59.546 58.000 0.016 0.000 1.201 370 F CB -0.646 38.315 39.000 -0.065 0.000 0.978 370 F HN -0.053 nan 8.300 nan 0.000 0.472 371 A N 0.294 123.013 122.820 -0.167 0.000 1.917 371 A HA -0.191 4.129 4.320 0.000 0.000 0.219 371 A C 2.339 179.862 177.584 -0.102 0.000 1.182 371 A CA 2.359 54.278 52.037 -0.197 0.000 0.633 371 A CB -1.547 17.459 19.000 0.011 0.000 0.819 371 A HN 0.356 nan 8.150 nan 0.000 0.448 372 V N -0.004 119.904 119.914 -0.010 0.000 2.295 372 V HA -0.286 3.834 4.120 0.000 0.000 0.246 372 V C 2.464 178.532 176.094 -0.044 0.000 1.049 372 V CA 2.456 64.761 62.300 0.009 0.000 1.024 372 V CB -0.648 31.206 31.823 0.051 0.000 0.648 372 V HN 0.591 nan 8.190 nan 0.000 0.447 373 K N -0.962 119.399 120.400 -0.065 0.000 2.103 373 K HA -0.114 4.206 4.320 0.000 0.000 0.204 373 K C 2.104 178.636 176.600 -0.113 0.000 1.052 373 K CA 1.463 57.710 56.287 -0.066 0.000 0.945 373 K CB -0.297 32.192 32.500 -0.018 0.000 0.722 373 K HN 0.393 nan 8.250 nan 0.000 0.443 374 F N 3.015 122.710 119.950 -0.425 0.000 2.084 374 F HA -0.144 4.383 4.527 -0.000 0.000 0.296 374 F C 1.667 177.295 175.800 -0.287 0.000 1.111 374 F CA 1.422 59.144 58.000 -0.463 0.000 1.224 374 F CB -0.230 38.226 39.000 -0.906 0.000 0.991 374 F HN -0.005 nan 8.300 nan 0.000 0.471 375 N N 0.739 119.344 118.700 -0.159 0.000 2.443 375 N HA -0.118 4.622 4.740 0.000 0.000 0.184 375 N C 1.829 177.221 175.510 -0.197 0.000 1.037 375 N CA 1.018 53.966 53.050 -0.171 0.000 0.896 375 N CB -0.670 37.793 38.487 -0.040 0.000 0.959 375 N HN 0.410 nan 8.380 nan 0.000 0.442 376 A N 0.650 123.360 122.820 -0.182 0.000 2.070 376 A HA -0.024 4.296 4.320 0.000 0.000 0.220 376 A C 2.042 179.501 177.584 -0.208 0.000 1.159 376 A CA 0.662 52.608 52.037 -0.153 0.000 0.656 376 A CB -0.504 18.427 19.000 -0.115 0.000 0.800 376 A HN 0.255 nan 8.150 nan 0.000 0.453 377 L N -0.618 120.416 121.223 -0.315 0.000 2.622 377 L HA -0.025 4.315 4.340 0.000 0.000 0.233 377 L C 0.116 176.756 176.870 -0.383 0.000 1.156 377 L CA 0.303 54.923 54.840 -0.367 0.000 0.866 377 L CB -0.720 41.041 42.059 -0.497 0.000 0.980 377 L HN 0.459 nan 8.230 nan 0.000 0.448 378 E N 0.532 120.549 120.200 -0.305 0.000 2.199 378 E HA -0.223 4.127 4.350 0.000 0.000 0.208 378 E C -0.534 175.920 176.600 -0.243 0.000 1.310 378 E CA -0.039 56.224 56.400 -0.228 0.000 0.709 378 E CB -1.224 28.377 29.700 -0.164 0.000 1.127 378 E HN 0.192 nan 8.360 nan 0.000 0.354 379 L N 1.394 122.450 121.223 -0.277 0.000 2.371 379 L HA 0.215 4.555 4.340 0.000 0.000 0.272 379 L C 0.896 177.744 176.870 -0.037 0.000 1.124 379 L CA 0.233 54.971 54.840 -0.170 0.000 0.816 379 L CB 0.666 42.570 42.059 -0.258 0.000 1.129 379 L HN 0.177 nan 8.230 nan 0.000 0.448 380 D N -0.738 119.688 120.400 0.043 0.000 2.549 380 D HA 0.225 4.865 4.640 0.000 0.000 0.270 380 D C 0.257 176.561 176.300 0.007 0.000 1.181 380 D CA -0.499 53.520 54.000 0.032 0.000 1.070 380 D CB 0.452 41.267 40.800 0.024 0.000 1.154 380 D HN 0.482 nan 8.370 nan 0.000 0.602 381 D N -1.140 119.270 120.400 0.016 0.000 2.144 381 D HA -0.138 4.502 4.640 0.000 0.000 0.199 381 D C 1.901 178.099 176.300 -0.171 0.000 0.984 381 D CA 2.074 56.017 54.000 -0.094 0.000 0.834 381 D CB -0.083 40.789 40.800 0.121 0.000 0.955 381 D HN 0.412 nan 8.370 nan 0.000 0.465 382 S N 0.194 115.870 115.700 -0.040 0.000 2.423 382 S HA -0.148 4.322 4.470 0.000 0.000 0.231 382 S C 1.389 175.976 174.600 -0.022 0.000 1.014 382 S CA 0.847 59.019 58.200 -0.046 0.000 0.965 382 S CB -0.080 62.930 63.200 -0.317 0.000 0.785 382 S HN 0.077 nan 8.310 nan 0.000 0.495 383 D N 2.177 122.567 120.400 -0.016 0.000 2.085 383 D HA 0.066 4.706 4.640 0.000 0.000 0.199 383 D C 2.050 178.406 176.300 0.093 0.000 0.981 383 D CA 0.998 55.029 54.000 0.052 0.000 0.834 383 D CB -0.564 40.279 40.800 0.071 0.000 0.992 383 D HN 0.342 nan 8.370 nan 0.000 0.457 384 L N 0.943 122.193 121.223 0.044 0.000 2.042 384 L HA -0.195 4.146 4.340 0.000 0.000 0.210 384 L C 2.560 179.499 176.870 0.115 0.000 1.076 384 L CA 1.174 56.099 54.840 0.141 0.000 0.749 384 L CB -0.530 41.589 42.059 0.099 0.000 0.893 384 L HN -0.023 nan 8.230 nan 0.000 0.432 385 A N 0.574 123.304 122.820 -0.149 0.000 1.892 385 A HA -0.233 4.087 4.320 0.000 0.000 0.218 385 A C 2.183 179.949 177.584 0.303 0.000 1.188 385 A CA 2.049 54.110 52.037 0.041 0.000 0.631 385 A CB -0.735 18.267 19.000 0.004 0.000 0.822 385 A HN 0.432 nan 8.150 nan 0.000 0.447 386 I N -2.377 118.342 120.570 0.249 0.000 2.286 386 I HA -0.133 4.038 4.170 0.000 0.000 0.245 386 I C 2.329 178.635 176.117 0.315 0.000 1.104 386 I CA 1.117 62.579 61.300 0.271 0.000 1.397 386 I CB -0.441 37.690 38.000 0.220 0.000 1.072 386 I HN 0.369 nan 8.210 nan 0.000 0.417 387 F N 2.327 122.385 119.950 0.180 0.000 2.091 387 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 387 F C 2.294 178.210 175.800 0.194 0.000 1.103 387 F CA 1.554 59.670 58.000 0.193 0.000 1.228 387 F CB -0.408 38.719 39.000 0.211 0.000 0.984 387 F HN -0.091 nan 8.300 nan 0.000 0.477 388 I N 0.066 120.700 120.570 0.107 0.000 2.226 388 I HA -0.325 3.845 4.170 0.000 0.000 0.245 388 I C 2.681 178.850 176.117 0.087 0.000 1.100 388 I CA 1.222 62.530 61.300 0.013 0.000 1.374 388 I CB -1.066 37.029 38.000 0.159 0.000 1.057 388 I HN 0.233 nan 8.210 nan 0.000 0.413 389 A N 0.561 123.520 122.820 0.232 0.000 1.908 389 A HA -0.163 4.157 4.320 0.000 0.000 0.218 389 A C 2.448 180.079 177.584 0.079 0.000 1.181 389 A CA 1.807 53.944 52.037 0.166 0.000 0.627 389 A CB -0.990 18.121 19.000 0.185 0.000 0.818 389 A HN 0.245 nan 8.150 nan 0.000 0.445 390 V N 0.294 120.250 119.914 0.070 0.000 2.287 390 V HA -0.295 3.825 4.120 0.000 0.000 0.248 390 V C 2.427 178.506 176.094 -0.025 0.000 1.053 390 V CA 2.120 64.451 62.300 0.051 0.000 1.027 390 V CB -0.682 31.206 31.823 0.108 0.000 0.646 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.430 120.043 120.570 -0.161 0.000 2.264 391 I HA -0.271 3.899 4.170 0.000 0.000 0.248 391 I C 2.267 178.356 176.117 -0.047 0.000 1.111 391 I CA 1.761 62.959 61.300 -0.170 0.000 1.382 391 I CB -0.319 37.495 38.000 -0.310 0.000 1.060 391 I HN 0.266 nan 8.210 nan 0.000 0.418 392 I N 0.289 120.852 120.570 -0.013 0.000 2.226 392 I HA -0.221 3.949 4.170 0.000 0.000 0.245 392 I C 1.088 177.267 176.117 0.103 0.000 1.100 392 I CA 0.923 62.247 61.300 0.039 0.000 1.374 392 I CB -0.131 37.864 38.000 -0.008 0.000 1.057 392 I HN 0.154 nan 8.210 nan 0.000 0.413 393 L N 1.278 122.560 121.223 0.098 0.000 2.796 393 L HA 0.162 4.502 4.340 0.000 0.000 0.235 393 L C 1.568 178.483 176.870 0.074 0.000 1.344 393 L CA 0.471 55.381 54.840 0.117 0.000 1.245 393 L CB -0.563 41.569 42.059 0.121 0.000 1.556 393 L HN 0.115 nan 8.230 nan 0.000 0.423 394 S N 0.883 116.618 115.700 0.059 0.000 2.338 394 S HA 0.023 4.493 4.470 0.000 0.000 0.218 394 S C 1.754 176.370 174.600 0.027 0.000 1.032 394 S CA 1.389 59.610 58.200 0.035 0.000 0.999 394 S CB 0.140 63.352 63.200 0.021 0.000 0.905 394 S HN 0.762 nan 8.310 nan 0.000 0.439 395 G N 1.322 110.133 108.800 0.020 0.000 2.234 395 G HA2 -0.262 3.699 3.960 0.000 0.000 0.235 395 G HA3 -0.262 3.699 3.960 0.000 0.000 0.235 395 G C 0.322 175.213 174.900 -0.015 0.000 0.997 395 G CA 0.605 45.708 45.100 0.006 0.000 0.623 395 G HN 0.678 nan 8.290 nan 0.000 0.514 396 D N 0.172 120.557 120.400 -0.024 0.000 2.388 396 D HA 0.309 4.949 4.640 0.000 0.000 0.221 396 D C 0.968 177.212 176.300 -0.094 0.000 1.133 396 D CA -0.466 53.506 54.000 -0.047 0.000 0.831 396 D CB 0.230 41.011 40.800 -0.033 0.000 0.962 396 D HN 0.262 nan 8.370 nan 0.000 0.502 397 R N 2.031 122.464 120.500 -0.111 0.000 2.490 397 R HA 0.308 4.648 4.340 0.000 0.000 0.280 397 R C -2.188 173.945 176.300 -0.277 0.000 1.077 397 R CA -2.048 53.909 56.100 -0.239 0.000 1.065 397 R CB -0.344 29.850 30.300 -0.177 0.000 1.003 397 R HN 0.225 nan 8.270 nan 0.000 0.470 398 P HA 0.038 nan 4.420 nan 0.000 0.271 398 P C 0.456 177.638 177.300 -0.196 0.000 1.216 398 P CA 0.320 63.241 63.100 -0.298 0.000 0.771 398 P CB 0.734 32.229 31.700 -0.343 0.000 0.864 399 G N 2.144 110.891 108.800 -0.090 0.000 2.175 399 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 399 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 399 G C 0.076 174.964 174.900 -0.020 0.000 0.982 399 G CA -0.288 44.794 45.100 -0.030 0.000 0.641 399 G HN 0.483 nan 8.290 nan 0.000 0.527 400 L N 0.887 122.088 121.223 -0.037 0.000 2.455 400 L HA 0.280 4.620 4.340 0.000 0.000 0.272 400 L C 2.049 178.906 176.870 -0.022 0.000 1.174 400 L CA -0.361 54.465 54.840 -0.024 0.000 0.869 400 L CB 0.673 42.714 42.059 -0.030 0.000 1.130 400 L HN 0.137 nan 8.230 nan 0.000 0.474 401 L N 2.400 123.612 121.223 -0.019 0.000 2.162 401 L HA 0.045 4.385 4.340 0.000 0.000 0.205 401 L C 0.823 177.680 176.870 -0.021 0.000 1.086 401 L CA 0.705 55.534 54.840 -0.019 0.000 0.778 401 L CB -0.124 41.924 42.059 -0.018 0.000 0.928 401 L HN 0.629 nan 8.230 nan 0.000 0.446 402 N N -0.611 118.074 118.700 -0.025 0.000 2.716 402 N HA 0.162 4.903 4.740 0.000 0.000 0.253 402 N C 0.331 175.828 175.510 -0.021 0.000 1.170 402 N CA -0.099 52.937 53.050 -0.024 0.000 0.807 402 N CB 1.340 39.810 38.487 -0.028 0.000 1.183 402 N HN -0.218 nan 8.380 nan 0.000 0.524 403 V N 2.774 122.678 119.914 -0.016 0.000 2.515 403 V HA -0.158 3.962 4.120 0.000 0.000 0.250 403 V C 2.420 178.511 176.094 -0.004 0.000 1.058 403 V CA 1.444 63.737 62.300 -0.010 0.000 1.064 403 V CB -0.409 31.408 31.823 -0.010 0.000 0.675 403 V HN 0.607 nan 8.190 nan 0.000 0.461 404 K N 1.077 121.474 120.400 -0.005 0.000 2.001 404 K HA -0.193 4.127 4.320 0.000 0.000 0.214 404 K C 0.020 176.621 176.600 0.002 0.000 1.050 404 K CA 2.255 58.541 56.287 -0.001 0.000 0.934 404 K CB -1.235 31.264 32.500 -0.002 0.000 0.718 404 K HN 0.430 nan 8.250 nan 0.000 0.443 405 P HA -0.173 nan 4.420 nan 0.000 0.216 405 P C 1.524 178.827 177.300 0.005 0.000 1.150 405 P CA 1.489 64.586 63.100 -0.004 0.000 0.837 405 P CB -0.101 31.587 31.700 -0.019 0.000 0.786 406 I N 0.388 120.960 120.570 0.004 0.000 2.179 406 I HA -0.214 3.956 4.170 0.000 0.000 0.242 406 I C 2.571 178.710 176.117 0.037 0.000 1.088 406 I CA 1.621 62.935 61.300 0.023 0.000 1.357 406 I CB -0.674 37.337 38.000 0.018 0.000 1.051 406 I HN -0.033 nan 8.210 nan 0.000 0.409 407 E N 0.529 120.745 120.200 0.028 0.000 2.152 407 E HA -0.191 4.159 4.350 0.000 0.000 0.192 407 E C 1.639 178.262 176.600 0.038 0.000 0.983 407 E CA 0.966 57.386 56.400 0.035 0.000 0.818 407 E CB -0.068 29.648 29.700 0.027 0.000 0.758 407 E HN 0.467 nan 8.360 nan 0.000 0.467 408 D N 1.032 121.450 120.400 0.030 0.000 2.097 408 D HA -0.145 4.495 4.640 0.000 0.000 0.195 408 D C 2.030 178.352 176.300 0.038 0.000 0.989 408 D CA 0.927 54.945 54.000 0.029 0.000 0.827 408 D CB -0.173 40.638 40.800 0.019 0.000 0.966 408 D HN 0.205 nan 8.370 nan 0.000 0.456 409 I N 0.685 121.281 120.570 0.042 0.000 2.179 409 I HA -0.263 3.907 4.170 0.000 0.000 0.242 409 I C 2.648 178.806 176.117 0.068 0.000 1.088 409 I CA 0.990 62.323 61.300 0.054 0.000 1.357 409 I CB -0.331 37.709 38.000 0.067 0.000 1.051 409 I HN 0.014 nan 8.210 nan 0.000 0.409 410 Q N 0.996 120.841 119.800 0.073 0.000 2.124 410 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 410 Q C 1.583 177.638 176.000 0.092 0.000 0.977 410 Q CA 1.984 57.838 55.803 0.086 0.000 0.850 410 Q CB 0.046 28.832 28.738 0.080 0.000 0.901 410 Q HN 0.443 nan 8.270 nan 0.000 0.429 411 D N -0.071 120.375 120.400 0.077 0.000 2.144 411 D HA -0.144 4.497 4.640 0.000 0.000 0.199 411 D C 1.426 177.770 176.300 0.072 0.000 0.984 411 D CA 1.160 55.206 54.000 0.078 0.000 0.834 411 D CB -0.235 40.601 40.800 0.059 0.000 0.955 411 D HN 0.375 nan 8.370 nan 0.000 0.465 412 N N -0.324 118.413 118.700 0.061 0.000 2.142 412 N HA -0.074 4.666 4.740 0.000 0.000 0.186 412 N C 1.730 177.279 175.510 0.065 0.000 1.023 412 N CA 0.342 53.423 53.050 0.051 0.000 0.852 412 N CB 0.061 38.572 38.487 0.041 0.000 0.998 412 N HN 0.089 nan 8.380 nan 0.000 0.424 413 L N 0.732 122.006 121.223 0.085 0.000 2.093 413 L HA -0.131 4.209 4.340 0.000 0.000 0.208 413 L C 2.193 179.145 176.870 0.136 0.000 1.085 413 L CA 0.683 55.589 54.840 0.110 0.000 0.755 413 L CB -0.290 41.841 42.059 0.120 0.000 0.904 413 L HN 0.260 nan 8.230 nan 0.000 0.435 414 L N -0.831 120.484 121.223 0.153 0.000 2.093 414 L HA -0.207 4.133 4.340 0.000 0.000 0.208 414 L C 2.667 179.595 176.870 0.097 0.000 1.085 414 L CA 1.157 56.132 54.840 0.224 0.000 0.755 414 L CB -0.392 41.833 42.059 0.277 0.000 0.904 414 L HN 0.330 nan 8.230 nan 0.000 0.435 415 Q N -0.451 119.375 119.800 0.043 0.000 2.167 415 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 415 Q C 2.408 178.377 176.000 -0.052 0.000 0.970 415 Q CA 1.404 57.186 55.803 -0.035 0.000 0.855 415 Q CB -0.187 28.547 28.738 -0.007 0.000 0.911 415 Q HN 0.562 nan 8.270 nan 0.000 0.438 416 A N 0.778 123.603 122.820 0.007 0.000 1.929 416 A HA -0.121 4.199 4.320 0.000 0.000 0.216 416 A C 2.010 179.605 177.584 0.018 0.000 1.176 416 A CA 0.792 52.840 52.037 0.018 0.000 0.628 416 A CB -0.396 18.639 19.000 0.058 0.000 0.816 416 A HN 0.322 nan 8.150 nan 0.000 0.444 417 L N 0.205 121.462 121.223 0.057 0.000 2.056 417 L HA -0.097 4.243 4.340 0.000 0.000 0.207 417 L C 2.220 179.067 176.870 -0.038 0.000 1.078 417 L CA 2.620 57.520 54.840 0.101 0.000 0.749 417 L CB -0.621 41.601 42.059 0.272 0.000 0.901 417 L HN 0.603 nan 8.230 nan 0.000 0.433 418 E N -0.598 119.423 120.200 -0.299 0.000 2.023 418 E HA -0.300 4.050 4.350 0.000 0.000 0.196 418 E C 2.213 178.647 176.600 -0.276 0.000 1.003 418 E CA 1.890 57.914 56.400 -0.627 0.000 0.809 418 E CB -0.378 28.772 29.700 -0.917 0.000 0.755 418 E HN 0.422 nan 8.360 nan 0.000 0.449 419 L N 1.205 122.320 121.223 -0.180 0.000 2.042 419 L HA -0.221 4.119 4.340 0.000 0.000 0.210 419 L C 2.496 179.321 176.870 -0.074 0.000 1.076 419 L CA 2.118 56.894 54.840 -0.106 0.000 0.749 419 L CB -0.655 41.360 42.059 -0.073 0.000 0.893 419 L HN 0.229 nan 8.230 nan 0.000 0.432 420 Q N -0.486 119.281 119.800 -0.054 0.000 2.084 420 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 420 Q C 2.037 178.021 176.000 -0.027 0.000 0.978 420 Q CA 2.067 57.849 55.803 -0.035 0.000 0.844 420 Q CB -0.412 28.328 28.738 0.004 0.000 0.898 420 Q HN 0.632 nan 8.270 nan 0.000 0.426 421 L N -0.327 120.906 121.223 0.016 0.000 2.156 421 L HA -0.078 4.262 4.340 0.000 0.000 0.208 421 L C 2.281 179.184 176.870 0.055 0.000 1.095 421 L CA 1.099 56.001 54.840 0.104 0.000 0.770 421 L CB -0.358 41.785 42.059 0.141 0.000 0.914 421 L HN 0.175 nan 8.230 nan 0.000 0.439 422 K N 0.279 120.672 120.400 -0.012 0.000 2.103 422 K HA -0.066 4.254 4.320 0.000 0.000 0.204 422 K C 2.077 178.654 176.600 -0.039 0.000 1.052 422 K CA 1.011 57.286 56.287 -0.019 0.000 0.945 422 K CB -0.016 32.458 32.500 -0.044 0.000 0.722 422 K HN 0.264 nan 8.250 nan 0.000 0.443 423 L N 0.549 121.733 121.223 -0.066 0.000 2.131 423 L HA -0.085 4.256 4.340 0.000 0.000 0.206 423 L C 2.019 178.804 176.870 -0.140 0.000 1.087 423 L CA 0.825 55.614 54.840 -0.085 0.000 0.767 423 L CB -0.270 41.741 42.059 -0.081 0.000 0.917 423 L HN 0.177 nan 8.230 nan 0.000 0.441 424 N N -1.168 117.400 118.700 -0.220 0.000 2.424 424 N HA -0.082 4.658 4.740 0.000 0.000 0.178 424 N C 0.310 175.391 175.510 -0.717 0.000 1.060 424 N CA 0.677 53.457 53.050 -0.451 0.000 0.901 424 N CB 0.363 38.531 38.487 -0.532 0.000 0.979 424 N HN 0.229 nan 8.380 nan 0.000 0.451 425 H N -1.039 118.006 119.070 -0.042 0.000 2.597 425 H HA 0.216 4.773 4.556 0.000 0.000 0.225 425 H C -1.920 173.389 175.328 -0.031 0.000 1.422 425 H CA -1.168 54.856 56.048 -0.039 0.000 1.335 425 H CB 1.133 30.869 29.762 -0.043 0.000 1.783 425 H HN 0.263 nan 8.280 nan 0.000 0.513 426 P HA -0.150 nan 4.420 nan 0.000 0.219 426 P C 0.870 178.184 177.300 0.023 0.000 1.146 426 P CA 1.242 64.350 63.100 0.013 0.000 0.808 426 P CB 0.684 32.377 31.700 -0.011 0.000 0.779 427 E N -0.604 119.616 120.200 0.033 0.000 2.481 427 E HA 0.077 4.427 4.350 0.000 0.000 0.198 427 E C 0.505 177.117 176.600 0.021 0.000 1.027 427 E CA 0.106 56.518 56.400 0.021 0.000 0.900 427 E CB 0.144 29.852 29.700 0.013 0.000 0.993 427 E HN 0.065 nan 8.360 nan 0.000 0.482 428 S N 1.307 117.030 115.700 0.039 0.000 2.473 428 S HA 0.156 4.626 4.470 0.000 0.000 0.312 428 S C 0.009 174.616 174.600 0.011 0.000 1.087 428 S CA -0.235 57.968 58.200 0.006 0.000 1.077 428 S CB 0.201 63.390 63.200 -0.019 0.000 1.065 428 S HN 0.007 nan 8.310 nan 0.000 0.510 429 S N 3.513 119.215 115.700 0.003 0.000 2.531 429 S HA 0.179 4.649 4.470 0.000 0.000 0.279 429 S C 0.592 175.201 174.600 0.016 0.000 1.305 429 S CA 0.110 58.318 58.200 0.013 0.000 1.058 429 S CB 0.278 63.482 63.200 0.008 0.000 0.899 429 S HN 0.918 nan 8.310 nan 0.000 0.493 430 Q N 2.383 122.209 119.800 0.042 0.000 2.461 430 Q HA -0.182 4.158 4.340 0.000 0.000 0.264 430 Q C 0.370 176.401 176.000 0.051 0.000 1.085 430 Q CA 0.919 56.758 55.803 0.061 0.000 1.006 430 Q CB -1.946 26.813 28.738 0.035 0.000 1.437 430 Q HN 0.791 nan 8.270 nan 0.000 0.514 431 L N -0.624 120.627 121.223 0.046 0.000 2.083 431 L HA -0.046 4.294 4.340 0.000 0.000 0.209 431 L C 1.613 178.523 176.870 0.066 0.000 1.083 431 L CA 2.427 57.269 54.840 0.003 0.000 0.752 431 L CB -0.556 41.484 42.059 -0.032 0.000 0.899 431 L HN 0.534 nan 8.230 nan 0.000 0.433 432 F N 0.571 120.508 119.950 -0.021 0.000 2.069 432 F HA -0.225 4.302 4.527 0.001 0.000 0.298 432 F C 2.312 178.120 175.800 0.014 0.000 1.113 432 F CA 1.663 59.665 58.000 0.005 0.000 1.214 432 F CB -0.958 38.058 39.000 0.026 0.000 0.978 432 F HN 0.146 nan 8.300 nan 0.000 0.474 433 A N 0.174 122.931 122.820 -0.106 0.000 1.933 433 A HA -0.188 4.132 4.320 0.000 0.000 0.218 433 A C 2.257 179.757 177.584 -0.140 0.000 1.175 433 A CA 1.796 53.711 52.037 -0.204 0.000 0.628 433 A CB -0.666 18.297 19.000 -0.062 0.000 0.814 433 A HN 0.497 nan 8.150 nan 0.000 0.444 434 K N -0.868 119.482 120.400 -0.083 0.000 2.097 434 K HA -0.069 4.251 4.320 0.000 0.000 0.205 434 K C 1.886 178.438 176.600 -0.079 0.000 1.050 434 K CA 1.222 57.468 56.287 -0.070 0.000 0.938 434 K CB -0.331 32.125 32.500 -0.073 0.000 0.718 434 K HN 0.389 nan 8.250 nan 0.000 0.442 435 L N 1.554 122.703 121.223 -0.123 0.000 2.046 435 L HA -0.117 4.223 4.340 0.000 0.000 0.208 435 L C 1.805 178.652 176.870 -0.039 0.000 1.077 435 L CA 1.546 56.287 54.840 -0.165 0.000 0.747 435 L CB -0.390 41.517 42.059 -0.253 0.000 0.896 435 L HN 0.116 nan 8.230 nan 0.000 0.432 436 L N -0.340 120.842 121.223 -0.067 0.000 2.083 436 L HA -0.218 4.122 4.340 0.000 0.000 0.209 436 L C 2.692 179.594 176.870 0.053 0.000 1.083 436 L CA 1.589 56.435 54.840 0.009 0.000 0.752 436 L CB -0.813 41.134 42.059 -0.187 0.000 0.899 436 L HN 0.534 nan 8.230 nan 0.000 0.433 437 Q N 0.032 119.839 119.800 0.013 0.000 2.291 437 Q HA -0.211 4.129 4.340 0.000 0.000 0.205 437 Q C 1.765 177.826 176.000 0.102 0.000 0.970 437 Q CA 1.095 56.922 55.803 0.040 0.000 0.876 437 Q CB -0.121 28.625 28.738 0.014 0.000 0.935 437 Q HN 0.185 nan 8.270 nan 0.000 0.455 438 K N 0.621 121.115 120.400 0.157 0.000 2.365 438 K HA 0.113 4.433 4.320 0.000 0.000 0.199 438 K C 1.782 178.555 176.600 0.287 0.000 1.045 438 K CA 0.867 57.316 56.287 0.269 0.000 0.962 438 K CB -0.025 32.716 32.500 0.401 0.000 0.759 438 K HN 0.311 nan 8.250 nan 0.000 0.469 439 M N -0.147 119.613 119.600 0.267 0.000 2.213 439 M HA -0.155 4.325 4.480 0.000 0.000 0.263 439 M C 1.935 178.296 176.300 0.101 0.000 1.062 439 M CA 2.011 57.443 55.300 0.220 0.000 1.105 439 M CB -0.682 32.036 32.600 0.197 0.000 1.385 439 M HN 0.231 nan 8.290 nan 0.000 0.417 440 T N -2.365 112.241 114.554 0.086 0.000 2.951 440 T HA -0.101 4.249 4.350 0.000 0.000 0.268 440 T C 1.160 175.879 174.700 0.033 0.000 1.073 440 T CA 1.383 63.511 62.100 0.046 0.000 1.134 440 T CB -0.407 68.486 68.868 0.042 0.000 0.884 440 T HN 0.229 nan 8.240 nan 0.000 0.479 441 D N 1.450 121.892 120.400 0.070 0.000 2.144 441 D HA 0.045 4.685 4.640 0.000 0.000 0.200 441 D C 2.078 178.307 176.300 -0.119 0.000 0.978 441 D CA 0.685 54.719 54.000 0.057 0.000 0.833 441 D CB -0.413 40.527 40.800 0.234 0.000 0.961 441 D HN 0.358 nan 8.370 nan 0.000 0.470 442 L N 0.024 121.144 121.223 -0.172 0.000 2.027 442 L HA -0.139 4.201 4.340 0.000 0.000 0.206 442 L C 2.517 179.297 176.870 -0.150 0.000 1.074 442 L CA 0.848 55.499 54.840 -0.315 0.000 0.745 442 L CB -0.169 41.772 42.059 -0.197 0.000 0.898 442 L HN -0.082 nan 8.230 nan 0.000 0.433 443 R N -0.229 120.233 120.500 -0.062 0.000 2.094 443 R HA -0.197 4.143 4.340 0.000 0.000 0.239 443 R C 2.440 178.720 176.300 -0.033 0.000 1.137 443 R CA 1.530 57.614 56.100 -0.026 0.000 0.943 443 R CB -0.396 29.901 30.300 -0.006 0.000 0.850 443 R HN 0.321 nan 8.270 nan 0.000 0.433 444 Q N -0.132 119.642 119.800 -0.043 0.000 2.050 444 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 444 Q C 2.116 178.076 176.000 -0.065 0.000 0.980 444 Q CA 1.224 57.004 55.803 -0.038 0.000 0.840 444 Q CB -0.277 28.445 28.738 -0.026 0.000 0.898 444 Q HN 0.333 nan 8.270 nan 0.000 0.424 445 I N 0.489 120.975 120.570 -0.140 0.000 2.151 445 I HA -0.235 3.935 4.170 0.000 0.000 0.243 445 I C 2.505 178.536 176.117 -0.144 0.000 1.080 445 I CA 1.052 62.217 61.300 -0.225 0.000 1.339 445 I CB -1.412 36.306 38.000 -0.469 0.000 1.039 445 I HN -0.010 nan 8.210 nan 0.000 0.409 446 V N 0.673 120.550 119.914 -0.061 0.000 2.295 446 V HA -0.273 3.847 4.120 0.000 0.000 0.246 446 V C 2.560 178.701 176.094 0.079 0.000 1.049 446 V CA 2.340 64.689 62.300 0.082 0.000 1.024 446 V CB -1.142 30.730 31.823 0.081 0.000 0.648 446 V HN 0.432 nan 8.190 nan 0.000 0.447 447 T N -0.634 113.938 114.554 0.030 0.000 2.788 447 T HA -0.230 4.120 4.350 0.000 0.000 0.268 447 T C 1.872 176.599 174.700 0.044 0.000 1.044 447 T CA 1.807 63.926 62.100 0.032 0.000 1.139 447 T CB -0.160 68.716 68.868 0.013 0.000 0.867 447 T HN 0.675 nan 8.240 nan 0.000 0.454 448 E N -0.073 120.145 120.200 0.031 0.000 2.112 448 E HA -0.180 4.171 4.350 0.000 0.000 0.190 448 E C 2.129 178.766 176.600 0.063 0.000 0.979 448 E CA 0.546 56.961 56.400 0.025 0.000 0.814 448 E CB -0.081 29.615 29.700 -0.007 0.000 0.762 448 E HN 0.547 nan 8.360 nan 0.000 0.460 449 H N 1.138 120.216 119.070 0.014 0.000 2.256 449 H HA -0.132 4.425 4.556 0.000 0.000 0.299 449 H C 2.283 177.700 175.328 0.148 0.000 1.071 449 H CA 2.426 58.535 56.048 0.102 0.000 1.280 449 H CB -0.427 29.411 29.762 0.127 0.000 1.370 449 H HN 0.209 nan 8.280 nan 0.000 0.490 450 V N 0.377 120.516 119.914 0.375 0.000 2.546 450 V HA -0.224 3.897 4.120 0.000 0.000 0.254 450 V C 2.481 178.638 176.094 0.106 0.000 1.076 450 V CA 2.295 64.750 62.300 0.257 0.000 1.087 450 V CB -0.707 31.205 31.823 0.148 0.000 0.674 450 V HN 0.370 nan 8.190 nan 0.000 0.470 451 Q N 0.963 120.801 119.800 0.064 0.000 1.941 451 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 451 Q C 2.245 178.233 176.000 -0.021 0.000 0.982 451 Q CA 2.435 58.248 55.803 0.017 0.000 0.839 451 Q CB -0.508 28.236 28.738 0.011 0.000 0.904 451 Q HN 0.720 nan 8.270 nan 0.000 0.427 452 L N 1.181 122.378 121.223 -0.042 0.000 2.263 452 L HA -0.226 4.115 4.340 0.000 0.000 0.216 452 L C 2.598 179.393 176.870 -0.126 0.000 1.111 452 L CA 0.502 55.290 54.840 -0.086 0.000 0.773 452 L CB -0.605 41.412 42.059 -0.070 0.000 0.906 452 L HN 0.238 nan 8.230 nan 0.000 0.439 453 L N 0.474 121.643 121.223 -0.089 0.000 1.988 453 L HA -0.235 4.105 4.340 0.000 0.000 0.207 453 L C 2.805 179.651 176.870 -0.040 0.000 1.071 453 L CA 1.966 56.781 54.840 -0.043 0.000 0.744 453 L CB -0.762 41.349 42.059 0.087 0.000 0.893 453 L HN 0.417 nan 8.230 nan 0.000 0.433 454 Q N -1.352 118.440 119.800 -0.012 0.000 2.197 454 Q HA -0.188 4.152 4.340 0.000 0.000 0.207 454 Q C 1.813 177.778 176.000 -0.057 0.000 0.984 454 Q CA 2.189 57.981 55.803 -0.018 0.000 0.869 454 Q CB -0.972 27.763 28.738 -0.004 0.000 0.906 454 Q HN 0.416 nan 8.270 nan 0.000 0.426 455 V N 1.370 121.232 119.914 -0.088 0.000 2.343 455 V HA -0.241 3.879 4.120 0.000 0.000 0.247 455 V C 2.413 178.404 176.094 -0.171 0.000 1.051 455 V CA 1.313 63.540 62.300 -0.121 0.000 1.036 455 V CB -0.510 31.230 31.823 -0.139 0.000 0.654 455 V HN 0.408 nan 8.190 nan 0.000 0.451 456 I N 0.654 121.084 120.570 -0.233 0.000 2.335 456 I HA -0.225 3.945 4.170 0.000 0.000 0.251 456 I C 2.478 178.485 176.117 -0.184 0.000 1.129 456 I CA 1.658 62.768 61.300 -0.316 0.000 1.402 456 I CB -1.210 36.523 38.000 -0.445 0.000 1.069 456 I HN 0.374 nan 8.210 nan 0.000 0.424 457 K N 2.304 122.637 120.400 -0.111 0.000 2.218 457 K HA -0.176 4.144 4.320 0.000 0.000 0.205 457 K C 0.952 177.514 176.600 -0.064 0.000 1.046 457 K CA 1.545 57.794 56.287 -0.063 0.000 0.933 457 K CB -0.268 32.213 32.500 -0.033 0.000 0.728 457 K HN 0.240 nan 8.250 nan 0.000 0.454 458 K N 0.264 120.615 120.400 -0.081 0.000 3.000 458 K HA 0.140 4.460 4.320 0.000 0.000 0.239 458 K C -0.278 176.272 176.600 -0.083 0.000 1.269 458 K CA 0.035 56.281 56.287 -0.068 0.000 1.220 458 K CB 0.687 33.150 32.500 -0.063 0.000 1.645 458 K HN 0.100 nan 8.250 nan 0.000 0.423 459 T N -1.175 113.330 114.554 -0.081 0.000 3.853 459 T HA -0.029 4.321 4.350 0.000 0.000 0.296 459 T C -0.707 173.973 174.700 -0.034 0.000 0.928 459 T CA -0.264 61.791 62.100 -0.074 0.000 1.190 459 T CB 0.471 69.254 68.868 -0.141 0.000 1.066 459 T HN 0.147 nan 8.240 nan 0.000 0.458 460 E N 2.750 122.926 120.200 -0.041 0.000 2.129 460 E HA 0.525 4.875 4.350 0.000 0.000 0.268 460 E C -0.247 176.332 176.600 -0.035 0.000 0.900 460 E CA 0.062 56.453 56.400 -0.016 0.000 0.755 460 E CB 1.367 31.060 29.700 -0.013 0.000 1.117 460 E HN 0.664 nan 8.360 nan 0.000 0.410 461 T N 0.317 114.867 114.554 -0.008 0.000 2.216 461 T HA 0.069 4.419 4.350 0.000 0.000 0.155 461 T C -0.411 174.310 174.700 0.035 0.000 0.727 461 T CA -0.253 61.844 62.100 -0.004 0.000 0.924 461 T CB -0.674 68.192 68.868 -0.002 0.000 2.801 461 T HN 0.373 nan 8.240 nan 0.000 0.375 462 D N 2.732 123.155 120.400 0.039 0.000 2.518 462 D HA 0.181 4.822 4.640 0.000 0.000 0.270 462 D C -0.493 175.858 176.300 0.085 0.000 1.338 462 D CA 0.503 54.535 54.000 0.054 0.000 0.983 462 D CB -0.702 40.120 40.800 0.035 0.000 1.126 462 D HN 0.601 nan 8.370 nan 0.000 0.543 463 M N 1.968 121.644 119.600 0.126 0.000 2.197 463 M HA 0.090 4.570 4.480 0.000 0.000 0.226 463 M C 0.446 176.813 176.300 0.113 0.000 0.970 463 M CA -0.640 54.751 55.300 0.152 0.000 1.036 463 M CB 1.917 34.724 32.600 0.345 0.000 2.437 463 M HN 0.037 nan 8.290 nan 0.000 0.432 464 S N 0.997 116.730 115.700 0.056 0.000 2.504 464 S HA -0.139 4.331 4.470 0.000 0.000 0.257 464 S C 1.288 175.897 174.600 0.015 0.000 0.986 464 S CA 1.189 59.409 58.200 0.034 0.000 0.965 464 S CB -0.149 63.062 63.200 0.018 0.000 0.744 464 S HN 0.657 nan 8.310 nan 0.000 0.523 465 L N -0.149 121.065 121.223 -0.015 0.000 2.664 465 L HA 0.307 4.647 4.340 0.000 0.000 0.233 465 L C 1.487 178.310 176.870 -0.077 0.000 1.113 465 L CA 0.831 55.633 54.840 -0.064 0.000 0.896 465 L CB -0.214 41.777 42.059 -0.114 0.000 1.163 465 L HN 0.183 nan 8.230 nan 0.000 0.497 466 H N 0.474 119.554 119.070 0.017 0.000 2.502 466 H HA 0.092 4.648 4.556 0.000 0.000 0.283 466 H C -0.892 174.438 175.328 0.004 0.000 1.015 466 H CA 0.957 57.017 56.048 0.019 0.000 1.298 466 H CB -0.846 28.939 29.762 0.038 0.000 1.411 466 H HN 0.306 nan 8.280 nan 0.000 0.556 467 P HA -0.239 nan 4.420 nan 0.000 0.216 467 P C 1.832 179.150 177.300 0.029 0.000 1.151 467 P CA 1.157 64.293 63.100 0.060 0.000 0.953 467 P CB -0.120 31.602 31.700 0.037 0.000 0.789 468 L N -1.475 119.754 121.223 0.009 0.000 2.456 468 L HA -0.031 4.309 4.340 0.000 0.000 0.224 468 L C 2.274 179.115 176.870 -0.049 0.000 1.148 468 L CA 1.345 56.174 54.840 -0.018 0.000 0.825 468 L CB -1.085 40.961 42.059 -0.022 0.000 0.937 468 L HN -0.026 nan 8.230 nan 0.000 0.450 469 L N -1.239 119.966 121.223 -0.031 0.000 2.408 469 L HA -0.020 4.320 4.340 0.000 0.000 0.215 469 L C 2.122 178.924 176.870 -0.113 0.000 1.081 469 L CA 1.067 55.841 54.840 -0.109 0.000 0.840 469 L CB -0.397 41.655 42.059 -0.012 0.000 1.002 469 L HN 0.463 nan 8.230 nan 0.000 0.468 470 Q N -0.109 119.698 119.800 0.012 0.000 2.170 470 Q HA -0.253 4.087 4.340 0.000 0.000 0.203 470 Q C 1.639 177.649 176.000 0.017 0.000 0.976 470 Q CA 1.700 57.524 55.803 0.035 0.000 0.858 470 Q CB 0.337 29.106 28.738 0.052 0.000 0.907 470 Q HN 0.366 nan 8.270 nan 0.000 0.433 471 E N 0.758 120.950 120.200 -0.014 0.000 2.007 471 E HA -0.159 4.191 4.350 0.000 0.000 0.194 471 E C 1.869 178.456 176.600 -0.022 0.000 0.999 471 E CA 1.516 57.908 56.400 -0.012 0.000 0.811 471 E CB -0.300 29.387 29.700 -0.023 0.000 0.762 471 E HN 0.405 nan 8.360 nan 0.000 0.450 472 I N -0.102 120.405 120.570 -0.105 0.000 2.229 472 I HA -0.290 3.880 4.170 0.000 0.000 0.250 472 I C 0.991 177.164 176.117 0.093 0.000 1.096 472 I CA 1.188 62.411 61.300 -0.128 0.000 1.358 472 I CB -0.229 37.541 38.000 -0.383 0.000 1.047 472 I HN 0.189 nan 8.210 nan 0.000 0.422 473 Y N 1.018 121.315 120.300 -0.006 0.000 2.658 473 Y HA 0.199 4.749 4.550 0.000 0.000 0.276 473 Y C 1.504 177.409 175.900 0.008 0.000 1.167 473 Y CA -1.197 56.898 58.100 -0.008 0.000 1.230 473 Y CB -1.025 37.439 38.460 0.007 0.000 1.144 473 Y HN 0.073 nan 8.280 nan 0.000 0.529 474 K N 0.496 120.982 120.400 0.143 0.000 2.097 474 K HA -0.353 3.967 4.320 0.000 0.000 0.217 474 K C 1.357 178.014 176.600 0.096 0.000 0.806 474 K CA 2.538 58.878 56.287 0.089 0.000 1.017 474 K CB -0.119 32.414 32.500 0.055 0.000 0.803 474 K HN 0.329 nan 8.250 nan 0.000 0.628 475 D N -1.974 118.479 120.400 0.087 0.000 2.181 475 D HA 0.072 4.712 4.640 0.000 0.000 0.282 475 D C 0.038 176.403 176.300 0.107 0.000 1.244 475 D CA 0.337 54.395 54.000 0.096 0.000 1.190 475 D CB 0.205 41.048 40.800 0.072 0.000 1.845 475 D HN 0.195 nan 8.370 nan 0.000 0.485 476 L N 0.000 121.275 121.223 0.086 0.000 2.949 476 L HA 0.000 4.340 4.340 0.000 0.000 0.249 476 L CA 0.000 54.912 54.840 0.120 0.000 0.813 476 L CB 0.000 42.183 42.059 0.207 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502