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 1qpc_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA TE 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 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.452 176.600 -0.246 0.000 0.988 231 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 231 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 232 P HA -0.007 nan 4.420 nan 0.000 0.272 232 P C 0.786 177.622 177.300 -0.772 0.000 1.230 232 P CA -0.370 62.197 63.100 -0.889 0.000 0.788 232 P CB 0.314 30.880 31.700 -1.889 0.000 0.949 233 W N 1.735 122.723 121.300 -0.520 0.000 2.350 233 W HA -0.158 4.502 4.660 0.000 0.000 0.289 233 W C 1.257 177.730 176.519 -0.077 0.000 1.215 233 W CA 0.791 58.034 57.345 -0.171 0.000 1.236 233 W CB -1.601 27.862 29.460 0.005 0.000 1.130 233 W HN 0.499 nan 8.180 nan 0.000 0.541 234 W N 1.613 122.512 121.300 -0.668 0.000 2.937 234 W HA 0.223 4.883 4.660 0.000 0.000 0.245 234 W C 1.331 177.726 176.519 -0.208 0.000 1.306 234 W CA 1.142 58.130 57.345 -0.594 0.000 1.470 234 W CB -1.024 27.814 29.460 -1.037 0.000 1.132 234 W HN -0.065 nan 8.180 nan 0.000 0.675 235 E N 0.015 119.993 120.200 -0.370 0.000 2.485 235 E HA -0.019 4.331 4.350 0.000 0.000 0.213 235 E C -0.326 176.219 176.600 -0.092 0.000 0.923 235 E CA -0.140 56.154 56.400 -0.177 0.000 1.054 235 E CB 0.068 29.616 29.700 -0.252 0.000 1.077 235 E HN 0.056 nan 8.360 nan 0.000 0.509 236 D N 2.299 122.661 120.400 -0.064 0.000 2.417 236 D HA -0.062 4.578 4.640 0.000 0.000 0.250 236 D C 1.330 177.674 176.300 0.074 0.000 1.166 236 D CA 0.137 54.174 54.000 0.062 0.000 0.881 236 D CB 0.841 41.728 40.800 0.145 0.000 1.164 236 D HN -0.020 nan 8.370 nan 0.000 0.467 237 E N 3.807 123.993 120.200 -0.024 0.000 2.333 237 E HA -0.190 4.160 4.350 0.000 0.000 0.198 237 E C 1.048 177.490 176.600 -0.264 0.000 1.007 237 E CA 0.914 57.164 56.400 -0.249 0.000 0.845 237 E CB -0.207 29.150 29.700 -0.571 0.000 0.766 237 E HN 0.713 nan 8.360 nan 0.000 0.507 238 W N 1.414 122.714 121.300 0.000 0.000 3.114 238 W HA 0.210 4.871 4.660 0.000 0.000 0.279 238 W C 0.533 177.086 176.519 0.057 0.000 1.277 238 W CA -0.606 56.741 57.345 0.003 0.000 1.630 238 W CB 0.283 29.739 29.460 -0.007 0.000 1.087 238 W HN 0.062 nan 8.180 nan 0.000 0.637 239 E N 1.963 122.336 120.200 0.288 0.000 2.344 239 E HA 0.208 4.558 4.350 0.000 0.000 0.270 239 E C -0.357 176.382 176.600 0.232 0.000 1.021 239 E CA 0.163 56.719 56.400 0.260 0.000 0.887 239 E CB 0.972 30.867 29.700 0.325 0.000 0.997 239 E HN -0.098 nan 8.360 nan 0.000 0.429 240 V N 1.955 121.999 119.914 0.217 0.000 2.925 240 V HA 0.696 4.816 4.120 0.000 0.000 0.311 240 V C -2.602 173.596 176.094 0.175 0.000 1.104 240 V CA -2.631 59.811 62.300 0.236 0.000 0.954 240 V CB 1.658 33.688 31.823 0.345 0.000 1.022 240 V HN 0.607 nan 8.190 nan 0.000 0.427 241 P HA 0.304 nan 4.420 nan 0.000 0.268 241 P C 0.564 177.911 177.300 0.078 0.000 1.204 241 P CA -0.121 63.027 63.100 0.079 0.000 0.768 241 P CB 0.584 32.330 31.700 0.078 0.000 0.842 242 R N 2.221 122.732 120.500 0.018 0.000 2.159 242 R HA -0.201 4.139 4.340 0.000 0.000 0.237 242 R C 0.921 177.249 176.300 0.047 0.000 1.131 242 R CA 1.551 57.669 56.100 0.031 0.000 0.982 242 R CB -0.027 30.232 30.300 -0.069 0.000 0.868 242 R HN 0.466 nan 8.270 nan 0.000 0.453 243 E N -0.804 119.406 120.200 0.018 0.000 2.409 243 E HA -0.112 4.238 4.350 0.000 0.000 0.198 243 E C 1.631 178.221 176.600 -0.016 0.000 1.024 243 E CA 1.552 57.951 56.400 -0.001 0.000 0.861 243 E CB -0.065 29.629 29.700 -0.010 0.000 0.788 243 E HN 0.477 nan 8.360 nan 0.000 0.521 244 T N -1.901 112.654 114.554 0.002 0.000 3.118 244 T HA 0.071 4.421 4.350 0.000 0.000 0.260 244 T C 0.573 175.231 174.700 -0.069 0.000 1.139 244 T CA 0.182 62.224 62.100 -0.097 0.000 1.085 244 T CB -0.091 68.721 68.868 -0.093 0.000 0.934 244 T HN -0.044 nan 8.240 nan 0.000 0.518 245 L N 0.983 122.229 121.223 0.039 0.000 2.329 245 L HA 0.574 4.914 4.340 0.000 0.000 0.279 245 L C -0.208 176.665 176.870 0.006 0.000 1.014 245 L CA -1.013 53.858 54.840 0.053 0.000 0.814 245 L CB 2.153 44.284 42.059 0.120 0.000 1.257 245 L HN -0.021 nan 8.230 nan 0.000 0.424 246 K N 3.423 123.823 120.400 0.000 0.000 2.450 246 K HA 0.490 4.810 4.320 0.000 0.000 0.257 246 K C -1.553 175.030 176.600 -0.029 0.000 0.953 246 K CA -0.780 55.502 56.287 -0.009 0.000 0.844 246 K CB 1.278 33.798 32.500 0.033 0.000 1.103 246 K HN 0.353 nan 8.250 nan 0.000 0.429 247 L N 4.899 126.039 121.223 -0.138 0.000 2.265 247 L HA 0.195 4.535 4.340 0.000 0.000 0.288 247 L C 0.790 177.671 176.870 0.019 0.000 1.058 247 L CA 0.096 54.813 54.840 -0.206 0.000 0.809 247 L CB 1.493 43.089 42.059 -0.772 0.000 1.179 247 L HN 0.532 nan 8.230 nan 0.000 0.429 248 V N 1.193 121.249 119.914 0.237 0.000 2.806 248 V HA 0.215 4.335 4.120 0.000 0.000 0.239 248 V C 0.458 176.767 176.094 0.358 0.000 1.113 248 V CA 0.244 62.709 62.300 0.275 0.000 1.137 248 V CB 0.344 32.298 31.823 0.218 0.000 0.865 248 V HN 0.803 nan 8.190 nan 0.000 0.482 249 E N 0.711 121.115 120.200 0.340 0.000 2.263 249 E HA 0.358 4.709 4.350 0.000 0.000 0.268 249 E C -0.704 175.758 176.600 -0.229 0.000 0.884 249 E CA -0.697 55.746 56.400 0.071 0.000 0.766 249 E CB 1.948 31.665 29.700 0.027 0.000 1.196 249 E HN 0.216 nan 8.360 nan 0.000 0.416 250 R N 5.038 125.042 120.500 -0.827 0.000 2.298 250 R HA 0.212 4.552 4.340 0.000 0.000 0.310 250 R C 0.570 176.552 176.300 -0.530 0.000 1.068 250 R CA 0.005 55.358 56.100 -1.246 0.000 0.957 250 R CB 0.509 29.842 30.300 -1.611 0.000 1.003 250 R HN 0.655 nan 8.270 nan 0.000 0.454 251 L N 2.906 123.909 121.223 -0.366 0.000 2.408 251 L HA 0.351 4.691 4.340 0.000 0.000 0.215 251 L C 1.059 177.838 176.870 -0.152 0.000 1.081 251 L CA 0.307 55.045 54.840 -0.170 0.000 0.840 251 L CB 0.411 42.434 42.059 -0.060 0.000 1.002 251 L HN 0.786 nan 8.230 nan 0.000 0.468 252 G N -0.437 108.251 108.800 -0.187 0.000 2.673 252 G HA2 0.683 4.643 3.960 0.000 0.000 0.292 252 G HA3 0.683 4.643 3.960 0.000 0.000 0.292 252 G C -2.072 172.761 174.900 -0.112 0.000 1.450 252 G CA 0.057 45.087 45.100 -0.117 0.000 0.837 252 G HN 0.018 nan 8.290 nan 0.000 0.505 253 A N -0.470 122.306 122.820 -0.074 0.000 2.488 253 A HA 1.008 5.328 4.320 0.000 0.000 0.298 253 A C 0.071 177.631 177.584 -0.041 0.000 1.044 253 A CA 0.152 52.162 52.037 -0.044 0.000 0.693 253 A CB 1.824 20.791 19.000 -0.055 0.000 1.272 253 A HN 2.157 nan 8.150 nan 0.000 0.402 254 G N -0.583 108.197 108.800 -0.034 0.000 2.827 254 G HA2 0.449 4.409 3.960 0.000 0.000 0.296 254 G HA3 0.449 4.409 3.960 0.000 0.000 0.296 254 G C 0.313 175.124 174.900 -0.150 0.000 1.362 254 G CA 0.225 45.270 45.100 -0.092 0.000 0.809 254 G HN 0.753 nan 8.290 nan 0.000 0.522 255 Q N -1.346 118.255 119.800 -0.333 0.000 2.226 255 Q HA -0.036 4.304 4.340 0.000 0.000 0.204 255 Q C 1.138 176.897 176.000 -0.402 0.000 0.975 255 Q CA 1.723 57.245 55.803 -0.469 0.000 0.866 255 Q CB -0.157 28.073 28.738 -0.846 0.000 0.915 255 Q HN 0.429 nan 8.270 nan 0.000 0.440 256 F N -1.113 118.856 119.950 0.032 0.000 2.695 256 F HA 0.433 4.960 4.527 0.000 0.000 0.303 256 F C 1.003 176.823 175.800 0.033 0.000 1.091 256 F CA 0.424 58.446 58.000 0.037 0.000 1.300 256 F CB 0.897 39.944 39.000 0.077 0.000 1.071 256 F HN 0.137 nan 8.300 nan 0.000 0.578 257 G N -0.166 108.723 108.800 0.148 0.000 2.302 257 G HA2 0.164 4.124 3.960 0.000 0.000 0.264 257 G HA3 0.164 4.124 3.960 0.000 0.000 0.264 257 G C -1.378 173.604 174.900 0.137 0.000 1.335 257 G CA -1.009 44.173 45.100 0.136 0.000 0.982 257 G HN 0.030 nan 8.290 nan 0.000 0.473 258 E N -1.585 118.730 120.200 0.191 0.000 2.392 258 E HA 0.649 4.999 4.350 0.000 0.000 0.269 258 E C -1.265 175.475 176.600 0.234 0.000 0.924 258 E CA -0.949 55.566 56.400 0.192 0.000 0.784 258 E CB 3.095 32.990 29.700 0.325 0.000 1.292 258 E HN 0.392 nan 8.360 nan 0.000 0.447 259 V N 1.569 121.555 119.914 0.120 0.000 2.531 259 V HA 0.430 4.550 4.120 0.000 0.000 0.301 259 V C -1.361 174.763 176.094 0.050 0.000 1.034 259 V CA -0.732 61.650 62.300 0.135 0.000 0.865 259 V CB 0.854 32.715 31.823 0.064 0.000 0.995 259 V HN 0.596 nan 8.190 nan 0.000 0.424 260 W N 3.857 125.141 121.300 -0.027 0.000 2.864 260 W HA 0.679 5.339 4.660 0.000 0.000 0.343 260 W C -0.099 176.402 176.519 -0.031 0.000 1.109 260 W CA -0.786 56.537 57.345 -0.037 0.000 1.192 260 W CB 1.837 31.243 29.460 -0.090 0.000 1.426 260 W HN 0.317 nan 8.180 nan 0.000 0.529 261 M N 2.653 122.377 119.600 0.206 0.000 2.233 261 M HA 0.688 5.168 4.480 0.000 0.000 0.355 261 M C -0.176 176.085 176.300 -0.064 0.000 1.191 261 M CA 0.427 55.733 55.300 0.011 0.000 1.101 261 M CB 0.497 33.039 32.600 -0.098 0.000 1.592 261 M HN 0.666 nan 8.290 nan 0.000 0.461 262 G N 3.522 112.150 108.800 -0.287 0.000 2.663 262 G HA2 0.619 4.579 3.960 0.000 0.000 0.299 262 G HA3 0.619 4.579 3.960 0.000 0.000 0.299 262 G C -2.444 172.101 174.900 -0.592 0.000 1.372 262 G CA -0.451 44.484 45.100 -0.275 0.000 0.781 262 G HN 0.626 nan 8.290 nan 0.000 0.491 263 Y N -0.858 119.392 120.300 -0.084 0.000 2.425 263 Y HA 0.540 5.090 4.550 0.000 0.000 0.344 263 Y C -0.908 174.967 175.900 -0.042 0.000 0.969 263 Y CA -0.705 57.349 58.100 -0.076 0.000 1.052 263 Y CB 2.487 40.893 38.460 -0.090 0.000 1.215 263 Y HN 0.623 nan 8.280 nan 0.000 0.451 264 Y N 3.521 123.815 120.300 -0.010 0.000 2.328 264 Y HA 0.291 4.841 4.550 0.000 0.000 0.337 264 Y C 0.436 176.376 175.900 0.066 0.000 1.008 264 Y CA -0.900 57.197 58.100 -0.005 0.000 1.129 264 Y CB 0.535 38.931 38.460 -0.108 0.000 1.185 264 Y HN 0.861 nan 8.280 nan 0.000 0.476 265 N N 4.611 122.950 118.700 -0.602 0.000 2.727 265 N HA -0.286 4.454 4.740 0.000 0.000 0.249 265 N C 0.940 176.300 175.510 -0.250 0.000 1.048 265 N CA 0.534 53.313 53.050 -0.451 0.000 0.714 265 N CB -0.970 37.205 38.487 -0.520 0.000 0.959 265 N HN 1.250 nan 8.380 nan 0.000 0.544 266 G N -0.767 107.893 108.800 -0.234 0.000 2.609 266 G HA2 -0.400 3.560 3.960 0.000 0.000 0.235 266 G HA3 -0.400 3.560 3.960 0.000 0.000 0.235 266 G C 0.437 175.065 174.900 -0.454 0.000 1.177 266 G CA 1.019 45.880 45.100 -0.399 0.000 0.707 266 G HN 0.693 nan 8.290 nan 0.000 0.513 267 H N 0.079 119.174 119.070 0.042 0.000 2.874 267 H HA 0.379 4.935 4.556 0.000 0.000 0.264 267 H C 0.373 175.836 175.328 0.226 0.000 1.007 267 H CA 0.789 56.886 56.048 0.081 0.000 1.207 267 H CB 0.913 30.708 29.762 0.055 0.000 1.487 267 H HN 0.311 nan 8.280 nan 0.000 0.505 268 T N 1.453 116.226 114.554 0.365 0.000 2.788 268 T HA 0.160 4.510 4.350 0.000 0.000 0.296 268 T C -0.180 174.591 174.700 0.118 0.000 1.009 268 T CA -0.756 61.513 62.100 0.281 0.000 0.949 268 T CB 1.640 70.705 68.868 0.328 0.000 0.946 268 T HN 0.151 nan 8.240 nan 0.000 0.453 269 K N 3.324 123.720 120.400 -0.006 0.000 2.368 269 K HA 0.439 4.759 4.320 0.000 0.000 0.282 269 K C -0.169 176.249 176.600 -0.304 0.000 1.035 269 K CA -0.347 55.685 56.287 -0.424 0.000 0.973 269 K CB 0.258 32.510 32.500 -0.412 0.000 0.957 269 K HN 0.506 nan 8.250 nan 0.000 0.474 270 V N -0.211 119.465 119.914 -0.395 0.000 3.159 270 V HA 0.818 4.939 4.120 0.000 0.000 0.308 270 V C -1.094 174.970 176.094 -0.050 0.000 1.190 270 V CA -1.222 60.958 62.300 -0.200 0.000 1.037 270 V CB 1.576 33.176 31.823 -0.372 0.000 1.060 270 V HN 0.803 nan 8.190 nan 0.000 0.437 271 A N 1.381 124.269 122.820 0.114 0.000 2.305 271 A HA 0.886 5.206 4.320 0.000 0.000 0.322 271 A C -0.610 177.011 177.584 0.060 0.000 1.187 271 A CA -0.677 51.457 52.037 0.161 0.000 0.825 271 A CB 1.384 20.486 19.000 0.171 0.000 1.164 271 A HN 1.481 nan 8.150 nan 0.000 0.498 272 V N 2.645 122.594 119.914 0.058 0.000 2.483 272 V HA 0.401 4.521 4.120 0.000 0.000 0.297 272 V C -0.055 176.076 176.094 0.062 0.000 1.027 272 V CA -0.649 61.642 62.300 -0.015 0.000 0.855 272 V CB 1.539 33.226 31.823 -0.226 0.000 0.995 272 V HN 0.941 nan 8.190 nan 0.000 0.424 273 K N 3.559 124.033 120.400 0.123 0.000 2.240 273 K HA 0.639 4.959 4.320 0.000 0.000 0.271 273 K C -0.001 176.811 176.600 0.353 0.000 1.018 273 K CA -0.211 56.221 56.287 0.243 0.000 0.874 273 K CB 1.280 33.933 32.500 0.255 0.000 1.098 273 K HN 0.829 nan 8.250 nan 0.000 0.458 274 S N 4.068 119.941 115.700 0.288 0.000 2.501 274 S HA 0.446 4.916 4.470 0.000 0.000 0.301 274 S C -0.728 173.905 174.600 0.056 0.000 1.096 274 S CA -1.085 57.275 58.200 0.268 0.000 1.063 274 S CB 1.298 64.639 63.200 0.235 0.000 1.042 274 S HN 0.554 nan 8.310 nan 0.000 0.494 275 L N 2.298 123.327 121.223 -0.323 0.000 2.276 275 L HA 0.507 4.847 4.340 0.000 0.000 0.286 275 L C 0.109 176.848 176.870 -0.218 0.000 1.061 275 L CA -0.367 54.109 54.840 -0.606 0.000 0.807 275 L CB 0.867 42.163 42.059 -1.272 0.000 1.177 275 L HN 0.900 nan 8.230 nan 0.000 0.429 276 K N 4.205 124.555 120.400 -0.083 0.000 2.338 276 K HA 0.349 4.669 4.320 0.000 0.000 0.290 276 K C -0.134 176.445 176.600 -0.035 0.000 1.069 276 K CA 0.096 56.375 56.287 -0.014 0.000 0.941 276 K CB 0.447 32.971 32.500 0.040 0.000 1.023 276 K HN 0.841 nan 8.250 nan 0.000 0.477 277 Q N 2.956 122.729 119.800 -0.045 0.000 2.269 277 Q HA 0.162 4.502 4.340 0.000 0.000 0.300 277 Q C 1.167 177.159 176.000 -0.013 0.000 1.070 277 Q CA 0.700 56.477 55.803 -0.044 0.000 0.957 277 Q CB -0.173 28.540 28.738 -0.042 0.000 1.131 277 Q HN 1.117 nan 8.270 nan 0.000 0.377 278 G N 0.594 109.389 108.800 -0.008 0.000 2.225 278 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 278 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 278 G C 1.500 176.426 174.900 0.044 0.000 0.988 278 G CA 1.282 46.390 45.100 0.013 0.000 0.625 278 G HN 2.161 nan 8.290 nan 0.000 0.527 279 S N -0.284 115.458 115.700 0.071 0.000 2.489 279 S HA 0.452 4.922 4.470 0.000 0.000 0.228 279 S C 0.996 175.722 174.600 0.210 0.000 0.995 279 S CA 1.548 59.849 58.200 0.168 0.000 0.934 279 S CB -0.316 63.025 63.200 0.236 0.000 0.771 279 S HN 1.841 nan 8.310 nan 0.000 0.522 280 M N -1.332 118.317 119.600 0.083 0.000 2.853 280 M HA 0.454 4.934 4.480 0.000 0.000 0.273 280 M C -0.720 175.574 176.300 -0.011 0.000 1.128 280 M CA -0.722 54.575 55.300 -0.006 0.000 0.814 280 M CB 1.221 33.718 32.600 -0.172 0.000 1.667 280 M HN -0.120 nan 8.290 nan 0.000 0.519 281 S N 0.955 116.646 115.700 -0.015 0.000 2.537 281 S HA 0.309 4.779 4.470 0.000 0.000 0.286 281 S C -1.874 172.749 174.600 0.038 0.000 1.299 281 S CA -0.662 57.542 58.200 0.006 0.000 1.067 281 S CB 0.404 63.605 63.200 0.002 0.000 0.864 281 S HN 0.607 nan 8.310 nan 0.000 0.494 282 P HA -0.012 nan 4.420 nan 0.000 0.221 282 P C 0.837 178.209 177.300 0.121 0.000 1.150 282 P CA 0.831 63.974 63.100 0.072 0.000 0.800 282 P CB 0.074 31.790 31.700 0.026 0.000 0.787 283 D N -0.090 120.351 120.400 0.068 0.000 2.117 283 D HA -0.123 4.517 4.640 0.000 0.000 0.198 283 D C 1.979 178.306 176.300 0.044 0.000 0.982 283 D CA 1.343 55.374 54.000 0.051 0.000 0.828 283 D CB -0.574 40.242 40.800 0.027 0.000 0.967 283 D HN -0.039 nan 8.370 nan 0.000 0.464 284 A N -0.367 122.475 122.820 0.038 0.000 1.902 284 A HA -0.113 4.207 4.320 0.000 0.000 0.217 284 A C 2.176 179.776 177.584 0.028 0.000 1.181 284 A CA 1.265 53.307 52.037 0.007 0.000 0.623 284 A CB -1.242 17.743 19.000 -0.026 0.000 0.818 284 A HN 0.433 nan 8.150 nan 0.000 0.443 285 F N 0.491 120.401 119.950 -0.067 0.000 2.095 285 F HA -0.143 4.384 4.527 0.000 0.000 0.298 285 F C 1.838 177.620 175.800 -0.030 0.000 1.104 285 F CA 1.892 59.862 58.000 -0.049 0.000 1.232 285 F CB -0.238 38.748 39.000 -0.023 0.000 0.987 285 F HN 0.128 nan 8.300 nan 0.000 0.475 286 L N -0.315 120.946 121.223 0.064 0.000 2.376 286 L HA -0.045 4.295 4.340 0.000 0.000 0.219 286 L C 2.624 179.430 176.870 -0.107 0.000 1.133 286 L CA 0.648 55.462 54.840 -0.043 0.000 0.816 286 L CB -0.945 41.153 42.059 0.065 0.000 0.933 286 L HN 0.238 nan 8.230 nan 0.000 0.449 287 A N 0.146 122.917 122.820 -0.082 0.000 1.978 287 A HA -0.278 4.042 4.320 0.000 0.000 0.220 287 A C 2.283 179.794 177.584 -0.123 0.000 1.170 287 A CA 2.002 53.988 52.037 -0.085 0.000 0.636 287 A CB -0.407 18.558 19.000 -0.057 0.000 0.810 287 A HN 0.521 nan 8.150 nan 0.000 0.448 288 E N -0.170 119.929 120.200 -0.169 0.000 2.072 288 E HA -0.087 4.263 4.350 0.000 0.000 0.191 288 E C 2.136 178.617 176.600 -0.198 0.000 0.985 288 E CA 0.972 57.274 56.400 -0.163 0.000 0.801 288 E CB -0.272 29.308 29.700 -0.201 0.000 0.750 288 E HN 0.533 nan 8.360 nan 0.000 0.452 289 A N 1.323 123.998 122.820 -0.242 0.000 1.902 289 A HA -0.208 4.112 4.320 0.000 0.000 0.217 289 A C 1.922 179.307 177.584 -0.332 0.000 1.181 289 A CA 1.609 53.482 52.037 -0.274 0.000 0.623 289 A CB -0.640 18.219 19.000 -0.235 0.000 0.818 289 A HN 0.281 nan 8.150 nan 0.000 0.443 290 N N -0.065 118.484 118.700 -0.251 0.000 2.166 290 N HA -0.144 4.596 4.740 0.000 0.000 0.186 290 N C 1.665 177.029 175.510 -0.243 0.000 1.019 290 N CA 1.475 54.379 53.050 -0.244 0.000 0.856 290 N CB -0.580 37.823 38.487 -0.141 0.000 0.993 290 N HN 0.577 nan 8.380 nan 0.000 0.426 291 L N 0.515 121.616 121.223 -0.202 0.000 2.056 291 L HA -0.020 4.320 4.340 0.000 0.000 0.207 291 L C 2.073 178.730 176.870 -0.354 0.000 1.078 291 L CA 1.047 55.770 54.840 -0.195 0.000 0.749 291 L CB -0.150 41.832 42.059 -0.129 0.000 0.901 291 L HN 0.069 nan 8.230 nan 0.000 0.433 292 M N -0.647 118.705 119.600 -0.415 0.000 2.358 292 M HA -0.207 4.273 4.480 0.000 0.000 0.264 292 M C 2.011 178.045 176.300 -0.443 0.000 1.064 292 M CA 1.522 56.517 55.300 -0.509 0.000 1.093 292 M CB -0.254 32.077 32.600 -0.449 0.000 1.401 292 M HN 0.165 nan 8.290 nan 0.000 0.440 293 K N -0.042 120.046 120.400 -0.520 0.000 2.147 293 K HA -0.128 4.192 4.320 0.000 0.000 0.205 293 K C 1.899 178.387 176.600 -0.187 0.000 1.049 293 K CA 0.846 56.787 56.287 -0.576 0.000 0.936 293 K CB -0.018 31.960 32.500 -0.870 0.000 0.722 293 K HN 0.331 nan 8.250 nan 0.000 0.446 294 Q N -0.082 119.606 119.800 -0.187 0.000 2.424 294 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 294 Q C 0.342 176.275 176.000 -0.111 0.000 0.933 294 Q CA 0.556 56.310 55.803 -0.083 0.000 0.929 294 Q CB 0.589 29.312 28.738 -0.024 0.000 1.037 294 Q HN 0.273 nan 8.270 nan 0.000 0.511 295 L N 2.060 123.150 121.223 -0.223 0.000 2.445 295 L HA 0.310 4.650 4.340 0.000 0.000 0.252 295 L C -0.651 176.192 176.870 -0.045 0.000 1.105 295 L CA -0.097 54.668 54.840 -0.125 0.000 0.943 295 L CB 0.841 42.626 42.059 -0.457 0.000 1.277 295 L HN -0.119 nan 8.230 nan 0.000 0.465 296 Q N 2.647 122.482 119.800 0.058 0.000 2.333 296 Q HA 0.498 4.838 4.340 0.000 0.000 0.265 296 Q C -1.003 174.861 176.000 -0.228 0.000 0.989 296 Q CA -0.502 55.268 55.803 -0.055 0.000 0.842 296 Q CB 2.575 31.313 28.738 0.000 0.000 1.262 296 Q HN 0.363 nan 8.270 nan 0.000 0.451 297 H N 1.329 120.147 119.070 -0.421 0.000 3.068 297 H HA 0.059 4.615 4.556 0.000 0.000 0.342 297 H C -0.008 175.138 175.328 -0.303 0.000 1.284 297 H CA -0.341 55.352 56.048 -0.592 0.000 1.181 297 H CB 1.673 30.711 29.762 -1.207 0.000 1.898 297 H HN 0.577 nan 8.280 nan 0.000 0.540 298 Q N 1.522 121.017 119.800 -0.508 0.000 2.197 298 Q HA -0.077 4.263 4.340 0.000 0.000 0.207 298 Q C 1.230 177.225 176.000 -0.009 0.000 0.984 298 Q CA 1.208 56.881 55.803 -0.217 0.000 0.869 298 Q CB 0.128 28.715 28.738 -0.252 0.000 0.906 298 Q HN 0.454 nan 8.270 nan 0.000 0.426 299 R N -0.198 120.436 120.500 0.223 0.000 2.334 299 R HA 0.165 4.505 4.340 0.000 0.000 0.220 299 R C -0.207 176.152 176.300 0.098 0.000 0.917 299 R CA -0.026 56.161 56.100 0.144 0.000 1.073 299 R CB 0.249 30.630 30.300 0.134 0.000 1.056 299 R HN 0.058 nan 8.270 nan 0.000 0.506 300 L N 0.022 121.307 121.223 0.104 0.000 2.365 300 L HA 0.301 4.641 4.340 0.000 0.000 0.273 300 L C -0.064 176.888 176.870 0.137 0.000 1.000 300 L CA -0.842 54.100 54.840 0.170 0.000 0.819 300 L CB 2.060 44.211 42.059 0.153 0.000 1.284 300 L HN -0.295 nan 8.230 nan 0.000 0.418 301 V N 3.453 123.493 119.914 0.210 0.000 2.557 301 V HA 0.033 4.153 4.120 0.000 0.000 0.301 301 V C 0.756 176.919 176.094 0.114 0.000 1.026 301 V CA 0.072 62.463 62.300 0.151 0.000 1.137 301 V CB 0.219 32.143 31.823 0.168 0.000 0.917 301 V HN 0.666 nan 8.190 nan 0.000 0.484 302 R N 4.343 124.887 120.500 0.072 0.000 2.308 302 R HA 0.385 4.725 4.340 0.000 0.000 0.305 302 R C -0.477 175.870 176.300 0.080 0.000 1.053 302 R CA -0.908 55.221 56.100 0.047 0.000 0.957 302 R CB 0.875 31.205 30.300 0.050 0.000 1.022 302 R HN 0.604 nan 8.270 nan 0.000 0.461 303 L N 4.870 126.111 121.223 0.030 0.000 2.455 303 L HA 0.021 4.361 4.340 0.000 0.000 0.272 303 L C -0.131 176.870 176.870 0.219 0.000 1.174 303 L CA 0.630 55.499 54.840 0.048 0.000 0.869 303 L CB 0.711 42.662 42.059 -0.180 0.000 1.130 303 L HN 0.751 nan 8.230 nan 0.000 0.474 304 Y N 4.718 125.092 120.300 0.124 0.000 2.422 304 Y HA 0.627 5.177 4.550 0.000 0.000 0.291 304 Y C 0.675 176.690 175.900 0.193 0.000 1.144 304 Y CA 0.667 58.835 58.100 0.113 0.000 1.208 304 Y CB 0.462 38.929 38.460 0.012 0.000 1.195 304 Y HN 0.739 nan 8.280 nan 0.000 0.535 305 A N -0.650 122.422 122.820 0.420 0.000 2.540 305 A HA 0.623 4.943 4.320 0.000 0.000 0.291 305 A C -1.824 175.918 177.584 0.264 0.000 1.083 305 A CA -0.079 52.174 52.037 0.361 0.000 0.650 305 A CB 0.541 19.729 19.000 0.313 0.000 1.292 305 A HN 0.427 nan 8.150 nan 0.000 0.435 306 V N -2.621 117.441 119.914 0.247 0.000 3.049 306 V HA 0.894 5.014 4.120 0.000 0.000 0.309 306 V C -1.171 175.032 176.094 0.181 0.000 1.148 306 V CA -0.808 61.611 62.300 0.197 0.000 0.990 306 V CB 1.493 33.397 31.823 0.135 0.000 1.039 306 V HN 1.179 nan 8.190 nan 0.000 0.430 307 V N 2.645 122.649 119.914 0.151 0.000 2.380 307 V HA 0.417 4.537 4.120 0.000 0.000 0.286 307 V C 1.090 177.170 176.094 -0.023 0.000 1.015 307 V CA 0.490 62.806 62.300 0.028 0.000 0.834 307 V CB 1.519 33.306 31.823 -0.059 0.000 1.009 307 V HN 1.162 nan 8.190 nan 0.000 0.428 308 T N 0.173 114.689 114.554 -0.063 0.000 3.144 308 T HA 0.253 4.603 4.350 0.000 0.000 0.249 308 T C 0.574 175.199 174.700 -0.124 0.000 1.089 308 T CA 0.667 62.733 62.100 -0.057 0.000 0.989 308 T CB 0.030 68.897 68.868 -0.003 0.000 0.992 308 T HN 0.826 nan 8.240 nan 0.000 0.540 309 Q N 0.995 120.678 119.800 -0.195 0.000 2.245 309 Q HA 0.455 4.795 4.340 0.000 0.000 0.256 309 Q C -0.298 175.588 176.000 -0.190 0.000 0.942 309 Q CA -0.847 54.840 55.803 -0.193 0.000 0.896 309 Q CB 0.231 28.828 28.738 -0.236 0.000 1.272 309 Q HN 0.758 nan 8.270 nan 0.000 0.442 310 E N 2.943 123.054 120.200 -0.148 0.000 2.414 310 E HA 0.197 4.547 4.350 0.000 0.000 0.263 310 E C -1.846 174.644 176.600 -0.184 0.000 1.000 310 E CA -1.214 55.094 56.400 -0.153 0.000 0.914 310 E CB 0.460 30.098 29.700 -0.104 0.000 0.948 310 E HN 0.617 nan 8.360 nan 0.000 0.444 311 P HA 0.154 nan 4.420 nan 0.000 0.281 311 P C -0.399 176.717 177.300 -0.307 0.000 1.252 311 P CA -0.082 62.897 63.100 -0.201 0.000 0.778 311 P CB 0.614 32.250 31.700 -0.108 0.000 0.895 312 I N 3.771 124.220 120.570 -0.202 0.000 2.648 312 I HA 0.027 4.197 4.170 0.000 0.000 0.284 312 I C 0.152 176.359 176.117 0.150 0.000 1.153 312 I CA 0.176 61.419 61.300 -0.096 0.000 1.426 312 I CB -0.111 37.859 38.000 -0.050 0.000 1.381 312 I HN 0.285 nan 8.210 nan 0.000 0.571 313 Y N 5.985 126.370 120.300 0.141 0.000 2.446 313 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 313 Y C 0.038 176.093 175.900 0.259 0.000 0.984 313 Y CA -1.526 56.699 58.100 0.208 0.000 1.058 313 Y CB 1.510 40.035 38.460 0.108 0.000 1.220 313 Y HN 0.301 nan 8.280 nan 0.000 0.455 314 I N 4.667 125.489 120.570 0.420 0.000 2.389 314 I HA 0.381 4.551 4.170 0.000 0.000 0.288 314 I C -1.009 175.202 176.117 0.157 0.000 0.999 314 I CA -0.628 60.788 61.300 0.194 0.000 1.129 314 I CB 1.291 39.290 38.000 -0.002 0.000 1.288 314 I HN 0.341 nan 8.210 nan 0.000 0.444 315 I N 5.936 126.598 120.570 0.153 0.000 2.377 315 I HA 0.467 4.637 4.170 0.000 0.000 0.293 315 I C 0.442 176.649 176.117 0.150 0.000 0.987 315 I CA -0.011 61.361 61.300 0.121 0.000 1.185 315 I CB 1.913 39.987 38.000 0.124 0.000 1.341 315 I HN 0.588 nan 8.210 nan 0.000 0.455 316 T N 0.576 115.197 114.554 0.112 0.000 2.864 316 T HA 0.489 4.839 4.350 0.000 0.000 0.289 316 T C -0.398 174.390 174.700 0.147 0.000 1.082 316 T CA -1.000 61.189 62.100 0.149 0.000 1.009 316 T CB 1.279 70.210 68.868 0.106 0.000 1.234 316 T HN 0.586 nan 8.240 nan 0.000 0.526 317 E N 0.204 120.507 120.200 0.173 0.000 2.465 317 E HA 0.050 4.401 4.350 0.000 0.000 0.260 317 E C -1.280 175.392 176.600 0.120 0.000 0.980 317 E CA -0.361 56.136 56.400 0.162 0.000 0.927 317 E CB 0.230 30.004 29.700 0.124 0.000 0.934 317 E HN 0.587 nan 8.360 nan 0.000 0.459 318 Y N 5.066 125.366 120.300 0.001 0.000 2.304 318 Y HA 0.207 4.757 4.550 0.000 0.000 0.328 318 Y C -0.438 175.453 175.900 -0.016 0.000 1.123 318 Y CA -0.525 57.560 58.100 -0.026 0.000 1.218 318 Y CB 0.790 39.212 38.460 -0.063 0.000 1.207 318 Y HN 0.448 nan 8.280 nan 0.000 0.495 319 M N 5.564 124.790 119.600 -0.624 0.000 2.078 319 M HA 0.149 4.629 4.480 0.000 0.000 0.320 319 M C 0.704 176.660 176.300 -0.572 0.000 0.969 319 M CA -0.588 54.469 55.300 -0.406 0.000 0.929 319 M CB 1.296 33.734 32.600 -0.270 0.000 1.504 319 M HN 0.806 nan 8.290 nan 0.000 0.419 320 E N 2.597 122.626 120.200 -0.285 0.000 2.160 320 E HA -0.115 4.235 4.350 0.000 0.000 0.195 320 E C 0.868 177.402 176.600 -0.110 0.000 0.991 320 E CA 1.679 58.014 56.400 -0.108 0.000 0.810 320 E CB 0.306 30.043 29.700 0.062 0.000 0.742 320 E HN 0.530 nan 8.360 nan 0.000 0.466 321 N N -0.068 118.528 118.700 -0.173 0.000 2.322 321 N HA 0.124 4.864 4.740 0.000 0.000 0.194 321 N C 0.494 175.947 175.510 -0.094 0.000 1.126 321 N CA 0.731 53.697 53.050 -0.140 0.000 0.845 321 N CB 0.684 38.929 38.487 -0.403 0.000 0.976 321 N HN 0.256 nan 8.380 nan 0.000 0.475 322 G N 0.631 109.339 108.800 -0.153 0.000 2.569 322 G HA2 -0.281 3.679 3.960 0.000 0.000 0.259 322 G HA3 -0.281 3.679 3.960 0.000 0.000 0.259 322 G C -0.408 174.450 174.900 -0.069 0.000 1.263 322 G CA -0.241 44.794 45.100 -0.109 0.000 0.928 322 G HN 0.272 nan 8.290 nan 0.000 0.572 323 S N -0.031 115.656 115.700 -0.023 0.000 2.565 323 S HA 0.348 4.818 4.470 0.000 0.000 0.276 323 S C 1.503 176.136 174.600 0.056 0.000 1.326 323 S CA 0.114 58.310 58.200 -0.007 0.000 1.045 323 S CB 1.565 64.759 63.200 -0.010 0.000 0.918 323 S HN 1.217 nan 8.310 nan 0.000 0.505 324 L N 4.612 125.863 121.223 0.047 0.000 2.046 324 L HA -0.048 4.292 4.340 0.000 0.000 0.208 324 L C 2.229 179.174 176.870 0.126 0.000 1.077 324 L CA 1.685 56.591 54.840 0.110 0.000 0.747 324 L CB -0.640 41.452 42.059 0.055 0.000 0.896 324 L HN 0.600 nan 8.230 nan 0.000 0.432 325 V N -0.318 119.642 119.914 0.077 0.000 2.469 325 V HA -0.274 3.846 4.120 0.000 0.000 0.251 325 V C 1.988 178.127 176.094 0.074 0.000 1.064 325 V CA 2.355 64.700 62.300 0.075 0.000 1.066 325 V CB -0.486 31.375 31.823 0.063 0.000 0.667 325 V HN 0.573 nan 8.190 nan 0.000 0.461 326 D N -1.028 119.420 120.400 0.080 0.000 2.183 326 D HA -0.084 4.556 4.640 0.000 0.000 0.205 326 D C 1.797 178.149 176.300 0.087 0.000 0.962 326 D CA 1.045 55.087 54.000 0.070 0.000 0.849 326 D CB -0.221 40.616 40.800 0.061 0.000 0.978 326 D HN 0.539 nan 8.370 nan 0.000 0.488 327 F N 1.799 121.753 119.950 0.008 0.000 2.171 327 F HA -0.075 4.452 4.527 0.000 0.000 0.300 327 F C 1.975 177.799 175.800 0.041 0.000 1.090 327 F CA 0.980 58.989 58.000 0.014 0.000 1.293 327 F CB -0.317 38.682 39.000 -0.002 0.000 1.013 327 F HN -0.152 nan 8.300 nan 0.000 0.486 328 L N 0.015 121.181 121.223 -0.094 0.000 2.353 328 L HA -0.176 4.164 4.340 0.000 0.000 0.220 328 L C 1.946 178.799 176.870 -0.027 0.000 1.133 328 L CA 1.175 55.961 54.840 -0.091 0.000 0.798 328 L CB -0.522 41.544 42.059 0.011 0.000 0.922 328 L HN 0.134 nan 8.230 nan 0.000 0.445 329 K N -0.846 119.513 120.400 -0.069 0.000 2.361 329 K HA 0.044 4.364 4.320 0.000 0.000 0.194 329 K C 1.048 177.585 176.600 -0.106 0.000 1.032 329 K CA 0.260 56.516 56.287 -0.051 0.000 1.048 329 K CB 0.186 32.678 32.500 -0.013 0.000 0.842 329 K HN 0.340 nan 8.250 nan 0.000 0.526 330 T N -0.838 113.606 114.554 -0.182 0.000 2.766 330 T HA 0.101 4.451 4.350 0.000 0.000 0.295 330 T C -2.000 172.595 174.700 -0.175 0.000 1.024 330 T CA -1.516 60.487 62.100 -0.161 0.000 1.018 330 T CB 0.968 69.730 68.868 -0.177 0.000 1.002 330 T HN -0.255 nan 8.240 nan 0.000 0.532 331 P HA -0.072 nan 4.420 nan 0.000 0.216 331 P C 1.837 179.074 177.300 -0.105 0.000 1.153 331 P CA 1.108 64.153 63.100 -0.091 0.000 0.858 331 P CB -0.115 31.557 31.700 -0.047 0.000 0.789 332 S N -0.767 114.865 115.700 -0.113 0.000 2.368 332 S HA -0.089 4.382 4.470 0.000 0.000 0.224 332 S C 2.193 176.674 174.600 -0.199 0.000 1.029 332 S CA 1.561 59.714 58.200 -0.077 0.000 0.988 332 S CB -1.441 61.788 63.200 0.048 0.000 0.838 332 S HN 0.272 nan 8.310 nan 0.000 0.462 333 G N 1.676 110.154 108.800 -0.537 0.000 2.418 333 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 333 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 333 G C 1.320 176.160 174.900 -0.099 0.000 1.158 333 G CA 0.579 45.330 45.100 -0.581 0.000 0.771 333 G HN 0.489 nan 8.290 nan 0.000 0.545 334 I N 0.362 120.845 120.570 -0.145 0.000 2.361 334 I HA -0.142 4.028 4.170 0.000 0.000 0.251 334 I C 2.331 178.369 176.117 -0.132 0.000 1.133 334 I CA 1.108 62.276 61.300 -0.219 0.000 1.413 334 I CB -0.052 37.816 38.000 -0.220 0.000 1.073 334 I HN 0.141 nan 8.210 nan 0.000 0.424 335 K N 0.725 121.093 120.400 -0.054 0.000 2.487 335 K HA 0.153 4.473 4.320 0.000 0.000 0.192 335 K C 0.368 176.998 176.600 0.049 0.000 1.027 335 K CA 0.097 56.378 56.287 -0.010 0.000 1.054 335 K CB 0.021 32.518 32.500 -0.006 0.000 0.824 335 K HN 0.276 nan 8.250 nan 0.000 0.510 336 L N 2.423 123.709 121.223 0.106 0.000 2.456 336 L HA 0.006 4.346 4.340 0.000 0.000 0.272 336 L C 1.007 177.952 176.870 0.125 0.000 1.189 336 L CA -0.181 54.735 54.840 0.128 0.000 0.846 336 L CB 0.166 42.313 42.059 0.146 0.000 1.111 336 L HN 0.199 nan 8.230 nan 0.000 0.475 337 T N -0.753 113.859 114.554 0.098 0.000 2.868 337 T HA 0.123 4.473 4.350 0.000 0.000 0.292 337 T C 1.071 175.823 174.700 0.087 0.000 1.028 337 T CA -0.730 61.423 62.100 0.088 0.000 1.059 337 T CB 1.333 70.252 68.868 0.085 0.000 0.991 337 T HN 0.472 nan 8.240 nan 0.000 0.531 338 I N 1.703 122.319 120.570 0.077 0.000 2.264 338 I HA -0.121 4.049 4.170 0.000 0.000 0.248 338 I C 2.207 178.377 176.117 0.089 0.000 1.111 338 I CA 1.471 62.810 61.300 0.064 0.000 1.382 338 I CB -1.065 36.962 38.000 0.045 0.000 1.060 338 I HN 0.933 nan 8.210 nan 0.000 0.418 339 N N 0.208 118.984 118.700 0.127 0.000 2.069 339 N HA -0.311 4.429 4.740 0.000 0.000 0.191 339 N C 2.002 177.619 175.510 0.178 0.000 1.031 339 N CA 1.544 54.732 53.050 0.230 0.000 0.852 339 N CB -0.236 38.404 38.487 0.254 0.000 1.018 339 N HN 0.157 nan 8.380 nan 0.000 0.423 340 K N 0.694 121.159 120.400 0.107 0.000 2.097 340 K HA 0.034 4.355 4.320 0.000 0.000 0.205 340 K C 1.840 178.415 176.600 -0.041 0.000 1.050 340 K CA 1.037 57.333 56.287 0.016 0.000 0.938 340 K CB -0.356 32.181 32.500 0.060 0.000 0.718 340 K HN 0.303 nan 8.250 nan 0.000 0.442 341 L N 0.167 121.390 121.223 -0.001 0.000 2.083 341 L HA -0.147 4.193 4.340 0.000 0.000 0.209 341 L C 2.267 179.117 176.870 -0.033 0.000 1.083 341 L CA 1.037 55.860 54.840 -0.029 0.000 0.752 341 L CB -0.431 41.601 42.059 -0.046 0.000 0.899 341 L HN 0.151 nan 8.230 nan 0.000 0.433 342 L N -0.363 120.860 121.223 0.001 0.000 2.093 342 L HA -0.213 4.127 4.340 0.000 0.000 0.208 342 L C 2.346 179.159 176.870 -0.096 0.000 1.085 342 L CA 1.156 56.021 54.840 0.042 0.000 0.755 342 L CB -0.531 41.637 42.059 0.181 0.000 0.904 342 L HN 0.306 nan 8.230 nan 0.000 0.435 343 D N 0.489 120.674 120.400 -0.358 0.000 2.092 343 D HA -0.243 4.398 4.640 0.000 0.000 0.193 343 D C 2.264 178.381 176.300 -0.306 0.000 0.994 343 D CA 1.786 55.360 54.000 -0.710 0.000 0.828 343 D CB -0.053 40.074 40.800 -1.122 0.000 0.963 343 D HN 0.158 nan 8.370 nan 0.000 0.450 344 M N 0.147 119.635 119.600 -0.186 0.000 2.108 344 M HA -0.153 4.327 4.480 0.000 0.000 0.261 344 M C 2.405 178.691 176.300 -0.023 0.000 1.066 344 M CA 1.734 56.981 55.300 -0.088 0.000 1.107 344 M CB -0.345 32.226 32.600 -0.049 0.000 1.356 344 M HN 0.137 nan 8.290 nan 0.000 0.406 345 A N 0.495 123.316 122.820 0.000 0.000 1.883 345 A HA -0.106 4.215 4.320 0.000 0.000 0.217 345 A C 2.401 180.096 177.584 0.185 0.000 1.186 345 A CA 2.091 54.190 52.037 0.103 0.000 0.624 345 A CB -1.029 18.015 19.000 0.074 0.000 0.822 345 A HN 0.514 nan 8.150 nan 0.000 0.444 346 A N -0.732 122.130 122.820 0.069 0.000 1.933 346 A HA -0.214 4.106 4.320 0.000 0.000 0.218 346 A C 2.113 179.706 177.584 0.015 0.000 1.175 346 A CA 1.642 53.702 52.037 0.038 0.000 0.628 346 A CB -0.591 18.405 19.000 -0.007 0.000 0.814 346 A HN 0.681 nan 8.150 nan 0.000 0.444 347 Q N -0.534 119.259 119.800 -0.012 0.000 2.084 347 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 347 Q C 2.037 178.038 176.000 0.001 0.000 0.978 347 Q CA 1.626 57.421 55.803 -0.014 0.000 0.844 347 Q CB -0.366 28.350 28.738 -0.036 0.000 0.898 347 Q HN 0.756 nan 8.270 nan 0.000 0.426 348 I N 0.647 121.245 120.570 0.046 0.000 2.252 348 I HA -0.239 3.931 4.170 0.000 0.000 0.245 348 I C 2.451 178.541 176.117 -0.045 0.000 1.102 348 I CA 0.885 62.218 61.300 0.056 0.000 1.385 348 I CB -0.408 37.717 38.000 0.208 0.000 1.064 348 I HN 0.138 nan 8.210 nan 0.000 0.414 349 A N 0.268 123.064 122.820 -0.040 0.000 1.933 349 A HA -0.271 4.049 4.320 0.000 0.000 0.218 349 A C 2.324 179.802 177.584 -0.177 0.000 1.175 349 A CA 1.959 53.834 52.037 -0.270 0.000 0.628 349 A CB -0.633 18.251 19.000 -0.194 0.000 0.814 349 A HN 0.515 nan 8.150 nan 0.000 0.444 350 E N -0.527 119.619 120.200 -0.089 0.000 2.077 350 E HA -0.110 4.240 4.350 0.000 0.000 0.193 350 E C 2.079 178.603 176.600 -0.127 0.000 0.989 350 E CA 1.018 57.380 56.400 -0.063 0.000 0.800 350 E CB -0.419 29.277 29.700 -0.006 0.000 0.746 350 E HN 0.507 nan 8.360 nan 0.000 0.452 351 G N 0.956 109.674 108.800 -0.137 0.000 2.418 351 G HA2 -0.233 3.728 3.960 0.000 0.000 0.217 351 G HA3 -0.233 3.728 3.960 0.000 0.000 0.217 351 G C 1.504 176.281 174.900 -0.205 0.000 1.158 351 G CA 0.804 45.808 45.100 -0.161 0.000 0.771 351 G HN 0.181 nan 8.290 nan 0.000 0.545 352 M N 1.168 120.532 119.600 -0.392 0.000 2.296 352 M HA 0.117 4.597 4.480 0.000 0.000 0.265 352 M C 2.874 178.870 176.300 -0.506 0.000 1.064 352 M CA 0.886 55.757 55.300 -0.716 0.000 1.109 352 M CB -1.002 30.542 32.600 -1.760 0.000 1.396 352 M HN 0.328 nan 8.290 nan 0.000 0.430 353 A N -0.544 122.134 122.820 -0.236 0.000 1.968 353 A HA -0.159 4.162 4.320 0.000 0.000 0.217 353 A C 2.057 179.625 177.584 -0.026 0.000 1.169 353 A CA 0.926 52.951 52.037 -0.019 0.000 0.638 353 A CB -0.884 18.132 19.000 0.027 0.000 0.812 353 A HN 0.427 nan 8.150 nan 0.000 0.446 354 F N 0.713 120.526 119.950 -0.229 0.000 2.113 354 F HA -0.118 4.409 4.527 0.000 0.000 0.297 354 F C 1.887 177.617 175.800 -0.115 0.000 1.103 354 F CA 1.599 59.460 58.000 -0.231 0.000 1.248 354 F CB -0.249 38.417 39.000 -0.556 0.000 0.999 354 F HN 0.166 nan 8.300 nan 0.000 0.475 355 I N 0.434 120.887 120.570 -0.194 0.000 2.264 355 I HA -0.295 3.875 4.170 0.000 0.000 0.248 355 I C 2.525 178.589 176.117 -0.089 0.000 1.111 355 I CA 1.867 63.069 61.300 -0.164 0.000 1.382 355 I CB -0.598 37.395 38.000 -0.011 0.000 1.060 355 I HN 0.338 nan 8.210 nan 0.000 0.418 356 E N 1.107 121.277 120.200 -0.050 0.000 2.031 356 E HA -0.300 4.050 4.350 0.000 0.000 0.193 356 E C 2.185 178.773 176.600 -0.020 0.000 0.994 356 E CA 1.378 57.805 56.400 0.045 0.000 0.800 356 E CB -0.148 29.643 29.700 0.152 0.000 0.752 356 E HN 0.333 nan 8.360 nan 0.000 0.447 357 E N 0.472 120.624 120.200 -0.079 0.000 2.204 357 E HA -0.184 4.166 4.350 0.000 0.000 0.195 357 E C 1.565 178.088 176.600 -0.129 0.000 0.990 357 E CA 0.735 57.084 56.400 -0.085 0.000 0.821 357 E CB 0.085 29.747 29.700 -0.064 0.000 0.750 357 E HN 0.132 nan 8.360 nan 0.000 0.477 358 R N 0.844 121.205 120.500 -0.232 0.000 2.320 358 R HA 0.061 4.401 4.340 0.000 0.000 0.211 358 R C 0.164 176.465 176.300 0.002 0.000 0.931 358 R CA 0.030 56.037 56.100 -0.155 0.000 1.071 358 R CB -0.578 29.520 30.300 -0.335 0.000 1.025 358 R HN 0.150 nan 8.270 nan 0.000 0.495 359 N N -0.501 118.181 118.700 -0.030 0.000 2.776 359 N HA -0.211 4.529 4.740 0.000 0.000 0.250 359 N C -1.070 174.344 175.510 -0.159 0.000 1.112 359 N CA 0.886 53.886 53.050 -0.082 0.000 0.733 359 N CB -1.679 36.726 38.487 -0.136 0.000 1.097 359 N HN 0.274 nan 8.380 nan 0.000 0.558 360 Y N 0.072 120.332 120.300 -0.067 0.000 2.602 360 Y HA 0.741 5.291 4.550 0.000 0.000 0.330 360 Y C 1.202 177.114 175.900 0.020 0.000 1.114 360 Y CA -0.954 57.127 58.100 -0.031 0.000 1.182 360 Y CB 1.215 39.649 38.460 -0.043 0.000 1.305 360 Y HN 0.081 nan 8.280 nan 0.000 0.502 361 I N -2.143 118.559 120.570 0.220 0.000 2.892 361 I HA 0.436 4.606 4.170 0.000 0.000 0.306 361 I C -0.007 176.234 176.117 0.207 0.000 1.078 361 I CA -0.752 60.666 61.300 0.195 0.000 1.032 361 I CB 2.462 40.550 38.000 0.146 0.000 1.229 361 I HN 0.653 nan 8.210 nan 0.000 0.435 362 H N 3.219 122.356 119.070 0.112 0.000 2.422 362 H HA 0.293 4.849 4.556 0.000 0.000 0.303 362 H C 0.702 176.042 175.328 0.021 0.000 1.033 362 H CA 1.179 57.271 56.048 0.073 0.000 1.335 362 H CB 0.666 30.452 29.762 0.039 0.000 1.458 362 H HN 0.812 nan 8.280 nan 0.000 0.556 363 R N -0.411 120.216 120.500 0.213 0.000 3.922 363 R HA -0.161 4.179 4.340 0.000 0.000 0.447 363 R C -0.523 175.916 176.300 0.231 0.000 1.035 363 R CA 1.263 57.419 56.100 0.093 0.000 1.289 363 R CB -1.496 28.597 30.300 -0.344 0.000 1.906 363 R HN 0.285 nan 8.270 nan 0.000 0.540 364 D N 0.435 121.072 120.400 0.396 0.000 2.908 364 D HA 0.154 4.794 4.640 0.000 0.000 0.361 364 D C -1.116 175.337 176.300 0.255 0.000 1.416 364 D CA -0.398 53.777 54.000 0.291 0.000 0.796 364 D CB 0.355 41.244 40.800 0.149 0.000 1.185 364 D HN 0.020 nan 8.370 nan 0.000 0.451 365 L N 2.539 123.883 121.223 0.202 0.000 2.315 365 L HA 0.460 4.800 4.340 0.000 0.000 0.283 365 L C -0.056 176.862 176.870 0.081 0.000 1.089 365 L CA 0.404 55.240 54.840 -0.006 0.000 0.833 365 L CB -0.091 42.014 42.059 0.075 0.000 1.170 365 L HN 0.219 nan 8.230 nan 0.000 0.442 366 R N 3.615 124.093 120.500 -0.038 0.000 2.728 366 R HA 0.647 4.987 4.340 0.000 0.000 0.274 366 R C -0.077 176.203 176.300 -0.033 0.000 1.030 366 R CA -0.362 55.696 56.100 -0.070 0.000 0.876 366 R CB 0.487 30.404 30.300 -0.639 0.000 1.259 366 R HN 0.336 nan 8.270 nan 0.000 0.468 367 A N 0.791 123.646 122.820 0.058 0.000 2.019 367 A HA -0.027 4.293 4.320 0.000 0.000 0.219 367 A C 2.086 179.662 177.584 -0.013 0.000 1.164 367 A CA 1.831 53.892 52.037 0.040 0.000 0.644 367 A CB -0.765 18.290 19.000 0.092 0.000 0.805 367 A HN 0.825 nan 8.150 nan 0.000 0.449 368 A N -0.109 122.673 122.820 -0.064 0.000 2.070 368 A HA -0.112 4.208 4.320 0.000 0.000 0.220 368 A C 1.410 178.947 177.584 -0.078 0.000 1.159 368 A CA 1.452 53.445 52.037 -0.073 0.000 0.656 368 A CB -0.315 18.613 19.000 -0.119 0.000 0.800 368 A HN 0.489 nan 8.150 nan 0.000 0.453 369 N N -0.195 118.448 118.700 -0.096 0.000 2.273 369 N HA 0.213 4.954 4.740 0.000 0.000 0.231 369 N C -0.725 174.713 175.510 -0.119 0.000 1.134 369 N CA 0.094 53.082 53.050 -0.104 0.000 0.856 369 N CB 0.662 39.094 38.487 -0.091 0.000 1.068 369 N HN 0.232 nan 8.380 nan 0.000 0.510 370 I N 1.514 122.034 120.570 -0.084 0.000 2.378 370 I HA 0.370 4.540 4.170 0.000 0.000 0.291 370 I C 0.204 176.283 176.117 -0.064 0.000 0.992 370 I CA -0.611 60.646 61.300 -0.072 0.000 1.154 370 I CB 1.582 39.558 38.000 -0.041 0.000 1.315 370 I HN -0.211 nan 8.210 nan 0.000 0.448 371 L N 5.848 127.026 121.223 -0.075 0.000 2.344 371 L HA 0.647 4.987 4.340 0.000 0.000 0.272 371 L C -0.433 176.364 176.870 -0.122 0.000 1.035 371 L CA -0.984 53.798 54.840 -0.097 0.000 0.807 371 L CB 2.190 44.186 42.059 -0.104 0.000 1.237 371 L HN 0.200 nan 8.230 nan 0.000 0.442 372 V N 0.842 120.649 119.914 -0.179 0.000 2.495 372 V HA 0.352 4.473 4.120 0.000 0.000 0.298 372 V C 0.236 176.169 176.094 -0.268 0.000 1.031 372 V CA -0.617 61.525 62.300 -0.264 0.000 0.871 372 V CB 1.747 33.284 31.823 -0.476 0.000 0.988 372 V HN 0.933 nan 8.190 nan 0.000 0.432 373 S N 2.352 117.923 115.700 -0.215 0.000 2.655 373 S HA 0.149 4.619 4.470 0.000 0.000 0.265 373 S C 1.070 175.573 174.600 -0.163 0.000 1.240 373 S CA 0.105 58.212 58.200 -0.156 0.000 0.986 373 S CB 0.866 64.010 63.200 -0.094 0.000 0.985 373 S HN 0.870 nan 8.310 nan 0.000 0.562 374 D N 0.005 120.356 120.400 -0.081 0.000 2.263 374 D HA -0.146 4.494 4.640 0.000 0.000 0.208 374 D C 1.430 177.701 176.300 -0.048 0.000 0.971 374 D CA 1.614 55.584 54.000 -0.049 0.000 0.867 374 D CB -0.973 39.834 40.800 0.012 0.000 0.929 374 D HN 0.696 nan 8.370 nan 0.000 0.492 375 T N -1.920 112.602 114.554 -0.053 0.000 3.163 375 T HA 0.313 4.663 4.350 0.000 0.000 0.252 375 T C 1.302 175.966 174.700 -0.059 0.000 1.056 375 T CA -0.420 61.659 62.100 -0.035 0.000 0.947 375 T CB -0.412 68.447 68.868 -0.016 0.000 1.016 375 T HN 0.267 nan 8.240 nan 0.000 0.554 376 L N 0.891 122.039 121.223 -0.125 0.000 3.938 376 L HA -0.171 4.169 4.340 0.000 0.000 0.405 376 L C 0.409 177.202 176.870 -0.129 0.000 1.202 376 L CA 0.301 55.039 54.840 -0.169 0.000 0.920 376 L CB -2.884 39.129 42.059 -0.077 0.000 2.054 376 L HN 0.689 nan 8.230 nan 0.000 0.815 377 S N -1.688 113.942 115.700 -0.117 0.000 2.654 377 S HA 0.738 5.208 4.470 0.000 0.000 0.283 377 S C -0.030 174.508 174.600 -0.103 0.000 1.180 377 S CA -0.700 57.447 58.200 -0.090 0.000 1.021 377 S CB 2.549 65.714 63.200 -0.059 0.000 1.018 377 S HN 0.259 nan 8.310 nan 0.000 0.532 378 C N 1.389 120.643 119.300 -0.076 0.000 2.493 378 C HA 0.762 5.222 4.460 0.000 0.000 0.326 378 C C -0.063 174.902 174.990 -0.041 0.000 1.200 378 C CA -0.774 58.203 59.018 -0.069 0.000 1.739 378 C CB 1.129 28.839 27.740 -0.050 0.000 2.300 378 C HN 0.934 nan 8.230 nan 0.000 0.500 379 K N 1.996 122.373 120.400 -0.038 0.000 2.469 379 K HA 0.565 4.886 4.320 0.000 0.000 0.254 379 K C -1.060 175.532 176.600 -0.013 0.000 0.939 379 K CA -0.613 55.671 56.287 -0.006 0.000 0.812 379 K CB 1.667 34.174 32.500 0.011 0.000 1.301 379 K HN 0.427 nan 8.250 nan 0.000 0.433 380 I N 2.139 122.716 120.570 0.013 0.000 2.588 380 I HA 0.248 4.419 4.170 0.000 0.000 0.283 380 I C 0.540 176.629 176.117 -0.046 0.000 1.119 380 I CA 0.230 61.500 61.300 -0.050 0.000 1.419 380 I CB 0.435 38.432 38.000 -0.005 0.000 1.394 380 I HN 0.760 nan 8.210 nan 0.000 0.562 381 A N 4.407 127.086 122.820 -0.235 0.000 2.483 381 A HA 0.630 4.950 4.320 0.000 0.000 0.286 381 A C -0.412 176.858 177.584 -0.523 0.000 1.207 381 A CA -0.456 51.406 52.037 -0.292 0.000 0.764 381 A CB 0.966 19.904 19.000 -0.104 0.000 1.341 381 A HN 0.721 nan 8.150 nan 0.000 0.428 382 D N -1.554 118.614 120.400 -0.387 0.000 3.620 382 D HA -0.146 4.494 4.640 0.000 0.000 0.237 382 D C -0.789 175.195 176.300 -0.526 0.000 1.111 382 D CA 0.660 54.486 54.000 -0.290 0.000 1.070 382 D CB -1.196 39.517 40.800 -0.145 0.000 0.891 382 D HN 0.423 nan 8.370 nan 0.000 0.412 383 F N 0.497 120.364 119.950 -0.139 0.000 2.660 383 F HA 0.346 4.873 4.527 0.000 0.000 0.297 383 F C 2.269 177.928 175.800 -0.235 0.000 1.132 383 F CA 0.161 58.013 58.000 -0.248 0.000 1.372 383 F CB 0.471 39.363 39.000 -0.180 0.000 1.003 383 F HN 0.359 nan 8.300 nan 0.000 0.524 384 G N 0.254 108.983 108.800 -0.118 0.000 2.422 384 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 384 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 384 G C 1.481 176.317 174.900 -0.107 0.000 1.146 384 G CA 0.649 45.685 45.100 -0.107 0.000 0.769 384 G HN 0.407 nan 8.290 nan 0.000 0.547 385 L N 0.566 121.702 121.223 -0.145 0.000 2.607 385 L HA 0.389 4.729 4.340 0.000 0.000 0.228 385 L C 1.602 178.391 176.870 -0.135 0.000 1.123 385 L CA -0.455 54.316 54.840 -0.115 0.000 0.890 385 L CB 0.102 42.123 42.059 -0.064 0.000 1.103 385 L HN 0.200 nan 8.230 nan 0.000 0.468 386 A N 1.029 123.766 122.820 -0.139 0.000 2.445 386 A HA 0.521 4.842 4.320 0.000 0.000 0.242 386 A C 0.021 177.640 177.584 0.058 0.000 1.075 386 A CA 0.151 52.169 52.037 -0.033 0.000 0.777 386 A CB 0.266 19.307 19.000 0.068 0.000 1.013 386 A HN 0.194 nan 8.150 nan 0.000 0.493 387 R N 0.465 121.038 120.500 0.121 0.000 2.668 387 R HA 0.380 4.720 4.340 0.000 0.000 0.272 387 R C -1.685 174.608 176.300 -0.012 0.000 1.019 387 R CA -0.967 55.176 56.100 0.072 0.000 0.894 387 R CB 1.348 31.635 30.300 -0.023 0.000 1.228 387 R HN 0.620 nan 8.270 nan 0.000 0.460 388 L N 2.571 123.640 121.223 -0.258 0.000 2.319 388 L HA 0.353 4.693 4.340 0.000 0.000 0.280 388 L C -0.533 176.131 176.870 -0.343 0.000 1.099 388 L CA -0.266 54.132 54.840 -0.737 0.000 0.828 388 L CB 0.372 42.033 42.059 -0.664 0.000 1.150 388 L HN 0.414 nan 8.230 nan 0.000 0.442 389 I N 5.333 125.716 120.570 -0.312 0.000 2.307 389 I HA 0.210 4.380 4.170 0.000 0.000 0.287 389 I C 1.206 177.239 176.117 -0.139 0.000 1.054 389 I CA 0.135 61.343 61.300 -0.152 0.000 1.218 389 I CB 0.881 38.833 38.000 -0.080 0.000 1.398 389 I HN 0.742 nan 8.210 nan 0.000 0.475 390 E N 3.438 123.575 120.200 -0.107 0.000 2.046 390 E HA -0.036 4.314 4.350 0.000 0.000 0.190 390 E C -0.175 176.391 176.600 -0.056 0.000 0.982 390 E CA 0.820 57.171 56.400 -0.083 0.000 0.800 390 E CB 0.241 29.901 29.700 -0.068 0.000 0.756 390 E HN 0.564 nan 8.360 nan 0.000 0.449 391 D N -0.253 120.122 120.400 -0.041 0.000 2.350 391 D HA 0.039 4.679 4.640 0.000 0.000 0.238 391 D C 0.325 176.614 176.300 -0.018 0.000 0.989 391 D CA -0.396 53.588 54.000 -0.026 0.000 0.921 391 D CB 1.463 42.252 40.800 -0.019 0.000 1.297 391 D HN -0.064 nan 8.370 nan 0.000 0.490 392 N N 0.559 119.253 118.700 -0.010 0.000 2.202 392 N HA -0.255 4.485 4.740 0.000 0.000 0.197 392 N C 0.414 175.935 175.510 0.018 0.000 0.995 392 N CA 1.579 54.630 53.050 0.002 0.000 0.894 392 N CB 0.465 38.954 38.487 0.003 0.000 1.010 392 N HN 0.473 nan 8.380 nan 0.000 0.453 396 A N 2.861 125.827 122.820 0.243 0.000 2.262 396 A HA 0.820 5.141 4.320 0.000 0.000 0.275 396 A C 0.990 178.682 177.584 0.179 0.000 1.402 396 A CA 0.116 52.301 52.037 0.246 0.000 0.817 396 A CB -0.053 19.220 19.000 0.455 0.000 1.271 396 A HN 1.200 nan 8.150 nan 0.000 0.520 397 R N -1.059 119.546 120.500 0.175 0.000 2.312 397 R HA 0.422 4.762 4.340 0.000 0.000 0.311 397 R C 0.609 176.983 176.300 0.122 0.000 1.004 397 R CA -0.080 56.089 56.100 0.115 0.000 0.902 397 R CB -0.349 29.999 30.300 0.080 0.000 1.073 397 R HN 0.769 nan 8.270 nan 0.000 0.457 398 E N 1.991 122.246 120.200 0.093 0.000 2.169 398 E HA -0.172 4.178 4.350 0.000 0.000 0.202 398 E C 2.087 178.735 176.600 0.080 0.000 1.016 398 E CA 2.300 58.751 56.400 0.085 0.000 0.817 398 E CB -0.315 29.421 29.700 0.060 0.000 0.736 398 E HN 0.906 nan 8.360 nan 0.000 0.462 399 G N 0.458 109.296 108.800 0.063 0.000 2.511 399 G HA2 0.074 4.034 3.960 0.000 0.000 0.217 399 G HA3 0.074 4.034 3.960 0.000 0.000 0.217 399 G C 0.672 175.596 174.900 0.040 0.000 1.133 399 G CA 0.402 45.529 45.100 0.045 0.000 0.792 399 G HN 0.392 nan 8.290 nan 0.000 0.539 400 A N 0.013 122.869 122.820 0.061 0.000 2.540 400 A HA 0.525 4.845 4.320 0.000 0.000 0.239 400 A C 0.567 178.149 177.584 -0.004 0.000 1.061 400 A CA 0.884 52.923 52.037 0.005 0.000 0.758 400 A CB -0.127 18.936 19.000 0.105 0.000 0.991 400 A HN 0.777 nan 8.150 nan 0.000 0.502 401 K N 1.732 122.005 120.400 -0.213 0.000 2.316 401 K HA 0.762 5.082 4.320 0.000 0.000 0.251 401 K C -1.105 175.240 176.600 -0.425 0.000 0.934 401 K CA -0.480 55.727 56.287 -0.134 0.000 0.802 401 K CB 1.177 33.645 32.500 -0.053 0.000 1.171 401 K HN 0.620 nan 8.250 nan 0.000 0.426 402 F N 0.790 120.809 119.950 0.115 0.000 2.593 402 F HA 0.543 5.070 4.527 0.000 0.000 0.320 402 F C -2.043 173.841 175.800 0.141 0.000 1.060 402 F CA -2.490 55.599 58.000 0.147 0.000 0.940 402 F CB 2.362 41.505 39.000 0.237 0.000 1.268 402 F HN 0.320 nan 8.300 nan 0.000 0.475 403 P HA 0.122 nan 4.420 nan 0.000 0.265 403 P C 0.883 178.404 177.300 0.369 0.000 1.222 403 P CA 0.029 63.327 63.100 0.330 0.000 0.767 403 P CB 0.329 32.243 31.700 0.356 0.000 0.801 404 I N 3.215 123.935 120.570 0.250 0.000 2.208 404 I HA -0.226 3.944 4.170 0.000 0.000 0.245 404 I C 1.720 177.928 176.117 0.152 0.000 1.097 404 I CA 1.727 63.116 61.300 0.148 0.000 1.363 404 I CB -0.867 37.161 38.000 0.046 0.000 1.051 404 I HN 0.449 nan 8.210 nan 0.000 0.413 405 K N -0.928 119.593 120.400 0.201 0.000 2.283 405 K HA -0.163 4.157 4.320 0.000 0.000 0.202 405 K C 1.818 178.493 176.600 0.125 0.000 1.048 405 K CA 1.002 57.337 56.287 0.080 0.000 0.948 405 K CB -0.012 32.428 32.500 -0.101 0.000 0.742 405 K HN 0.438 nan 8.250 nan 0.000 0.458 406 W N 1.112 122.575 121.300 0.273 0.000 3.103 406 W HA 0.118 4.778 4.660 0.000 0.000 0.325 406 W C -0.005 176.731 176.519 0.361 0.000 1.170 406 W CA -0.062 57.482 57.345 0.332 0.000 1.712 406 W CB 0.567 30.188 29.460 0.269 0.000 1.068 406 W HN -0.184 nan 8.180 nan 0.000 0.592 407 T N 1.430 116.237 114.554 0.420 0.000 2.845 407 T HA 0.508 4.858 4.350 0.000 0.000 0.288 407 T C 0.382 174.937 174.700 -0.243 0.000 0.980 407 T CA -0.358 61.848 62.100 0.178 0.000 1.071 407 T CB 2.070 71.030 68.868 0.152 0.000 0.941 407 T HN -0.030 nan 8.240 nan 0.000 0.487 408 A N 4.731 127.287 122.820 -0.440 0.000 2.466 408 A HA 0.337 4.657 4.320 0.000 0.000 0.238 408 A C -1.196 175.863 177.584 -0.875 0.000 1.074 408 A CA -1.074 50.327 52.037 -1.060 0.000 0.774 408 A CB -0.233 18.470 19.000 -0.496 0.000 1.015 408 A HN 0.544 nan 8.150 nan 0.000 0.498 409 P HA -0.231 nan 4.420 nan 0.000 0.215 409 P C 1.455 178.415 177.300 -0.568 0.000 1.157 409 P CA 1.730 64.429 63.100 -0.668 0.000 0.874 409 P CB 0.063 31.407 31.700 -0.593 0.000 0.790 410 E N 0.149 120.057 120.200 -0.486 0.000 2.160 410 E HA -0.196 4.154 4.350 0.000 0.000 0.195 410 E C 1.821 178.141 176.600 -0.468 0.000 0.991 410 E CA 1.892 58.054 56.400 -0.396 0.000 0.810 410 E CB -1.154 28.473 29.700 -0.121 0.000 0.742 410 E HN 0.175 nan 8.360 nan 0.000 0.466 411 A N 1.519 123.970 122.820 -0.614 0.000 1.898 411 A HA 0.047 4.367 4.320 0.000 0.000 0.214 411 A C 2.408 179.656 177.584 -0.561 0.000 1.183 411 A CA 0.893 52.397 52.037 -0.888 0.000 0.622 411 A CB -0.511 17.525 19.000 -1.607 0.000 0.824 411 A HN 0.222 nan 8.150 nan 0.000 0.444 412 I N 0.278 120.586 120.570 -0.437 0.000 2.226 412 I HA -0.255 3.915 4.170 0.000 0.000 0.245 412 I C 2.062 178.022 176.117 -0.262 0.000 1.100 412 I CA 1.200 62.349 61.300 -0.251 0.000 1.374 412 I CB -0.345 37.509 38.000 -0.243 0.000 1.057 412 I HN 0.315 nan 8.210 nan 0.000 0.413 413 N N -0.019 118.410 118.700 -0.452 0.000 2.173 413 N HA -0.118 4.622 4.740 0.000 0.000 0.184 413 N C 1.470 176.724 175.510 -0.427 0.000 1.025 413 N CA 1.477 54.191 53.050 -0.559 0.000 0.852 413 N CB -0.161 37.743 38.487 -0.971 0.000 0.998 413 N HN 0.365 nan 8.380 nan 0.000 0.427 414 Y N -1.203 119.023 120.300 -0.123 0.000 2.430 414 Y HA 0.411 4.961 4.550 0.000 0.000 0.248 414 Y C 1.683 177.541 175.900 -0.071 0.000 1.108 414 Y CA -0.162 57.885 58.100 -0.088 0.000 1.264 414 Y CB -0.097 38.306 38.460 -0.094 0.000 1.172 414 Y HN 0.082 nan 8.280 nan 0.000 0.520 415 G N 0.956 109.739 108.800 -0.029 0.000 2.159 415 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 415 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 415 G C 0.251 175.154 174.900 0.006 0.000 0.977 415 G CA 0.381 45.494 45.100 0.021 0.000 0.652 415 G HN 0.479 nan 8.290 nan 0.000 0.531 416 T N -1.000 113.494 114.554 -0.100 0.000 2.771 416 T HA 0.695 5.045 4.350 0.000 0.000 0.291 416 T C -0.358 174.199 174.700 -0.238 0.000 0.954 416 T CA -0.606 61.471 62.100 -0.038 0.000 1.045 416 T CB 1.385 70.272 68.868 0.031 0.000 0.917 416 T HN 0.307 nan 8.240 nan 0.000 0.484 417 F N 2.019 121.944 119.950 -0.042 0.000 2.520 417 F HA 0.670 5.197 4.527 0.000 0.000 0.322 417 F C 0.920 176.719 175.800 -0.002 0.000 1.103 417 F CA -0.580 57.391 58.000 -0.048 0.000 0.926 417 F CB 2.634 41.585 39.000 -0.082 0.000 1.154 417 F HN 0.959 nan 8.300 nan 0.000 0.453 418 T N -0.679 113.995 114.554 0.201 0.000 2.804 418 T HA 0.363 4.713 4.350 0.000 0.000 0.290 418 T C 0.470 175.280 174.700 0.184 0.000 1.099 418 T CA -0.612 61.578 62.100 0.150 0.000 1.011 418 T CB 1.190 70.113 68.868 0.091 0.000 1.291 418 T HN 0.429 nan 8.240 nan 0.000 0.523 419 I N 0.835 121.503 120.570 0.163 0.000 2.423 419 I HA -0.019 4.151 4.170 0.000 0.000 0.254 419 I C 1.934 178.176 176.117 0.207 0.000 1.151 419 I CA 1.478 62.912 61.300 0.223 0.000 1.421 419 I CB -0.453 37.671 38.000 0.207 0.000 1.079 419 I HN 0.516 nan 8.210 nan 0.000 0.431 420 K N 0.103 120.580 120.400 0.128 0.000 2.283 420 K HA 0.032 4.352 4.320 0.000 0.000 0.202 420 K C 2.152 178.860 176.600 0.180 0.000 1.048 420 K CA 1.090 57.437 56.287 0.099 0.000 0.948 420 K CB -0.487 32.056 32.500 0.071 0.000 0.742 420 K HN 0.342 nan 8.250 nan 0.000 0.458 421 S N 1.616 117.433 115.700 0.195 0.000 2.383 421 S HA -0.105 4.365 4.470 0.000 0.000 0.227 421 S C 1.319 176.138 174.600 0.365 0.000 1.026 421 S CA 1.165 59.495 58.200 0.217 0.000 0.981 421 S CB -0.116 63.168 63.200 0.140 0.000 0.818 421 S HN 0.272 nan 8.310 nan 0.000 0.472 422 D N 1.199 121.832 120.400 0.387 0.000 2.178 422 D HA -0.020 4.620 4.640 0.000 0.000 0.202 422 D C 1.988 178.629 176.300 0.569 0.000 0.974 422 D CA 0.535 54.834 54.000 0.499 0.000 0.841 422 D CB -0.379 40.743 40.800 0.536 0.000 0.953 422 D HN 0.174 nan 8.370 nan 0.000 0.478 423 V N 0.905 120.998 119.914 0.298 0.000 2.343 423 V HA -0.200 3.920 4.120 0.000 0.000 0.247 423 V C 2.170 178.436 176.094 0.286 0.000 1.051 423 V CA 1.244 63.545 62.300 0.003 0.000 1.036 423 V CB -0.414 31.243 31.823 -0.276 0.000 0.654 423 V HN 0.395 nan 8.190 nan 0.000 0.451 424 W N 1.114 122.543 121.300 0.216 0.000 2.333 424 W HA -0.230 4.431 4.660 0.000 0.000 0.316 424 W C 2.570 179.352 176.519 0.438 0.000 1.215 424 W CA 2.276 59.830 57.345 0.347 0.000 1.278 424 W CB -0.684 28.941 29.460 0.275 0.000 1.154 424 W HN 0.324 nan 8.180 nan 0.000 0.486 425 S N 0.794 116.931 115.700 0.727 0.000 2.370 425 S HA -0.262 4.209 4.470 0.000 0.000 0.226 425 S C 1.583 176.505 174.600 0.536 0.000 1.033 425 S CA 1.758 60.355 58.200 0.661 0.000 1.011 425 S CB -1.162 62.393 63.200 0.592 0.000 0.852 425 S HN 0.326 nan 8.310 nan 0.000 0.457 426 F N 2.538 122.704 119.950 0.360 0.000 2.126 426 F HA -0.088 4.439 4.527 0.000 0.000 0.299 426 F C 2.269 178.153 175.800 0.140 0.000 1.096 426 F CA 1.267 59.430 58.000 0.271 0.000 1.255 426 F CB -0.991 38.227 39.000 0.364 0.000 0.997 426 F HN 0.220 nan 8.300 nan 0.000 0.479 427 G N 0.922 109.754 108.800 0.053 0.000 2.440 427 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 427 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 427 G C 1.657 176.584 174.900 0.044 0.000 1.154 427 G CA 1.087 46.016 45.100 -0.284 0.000 0.767 427 G HN 0.357 nan 8.290 nan 0.000 0.552 428 I N 0.754 121.515 120.570 0.320 0.000 2.226 428 I HA -0.077 4.093 4.170 0.000 0.000 0.245 428 I C 2.673 178.841 176.117 0.084 0.000 1.100 428 I CA 0.702 62.104 61.300 0.169 0.000 1.374 428 I CB -1.188 36.821 38.000 0.016 0.000 1.057 428 I HN 0.184 nan 8.210 nan 0.000 0.413 429 L N 0.549 121.853 121.223 0.135 0.000 2.079 429 L HA -0.214 4.126 4.340 0.000 0.000 0.210 429 L C 2.593 179.395 176.870 -0.113 0.000 1.081 429 L CA 1.297 56.185 54.840 0.081 0.000 0.752 429 L CB -0.131 41.959 42.059 0.052 0.000 0.896 429 L HN 0.156 nan 8.230 nan 0.000 0.433 430 L N -0.449 120.592 121.223 -0.303 0.000 2.079 430 L HA -0.233 4.107 4.340 0.000 0.000 0.210 430 L C 2.735 179.533 176.870 -0.119 0.000 1.081 430 L CA 1.891 56.556 54.840 -0.291 0.000 0.752 430 L CB -1.085 40.752 42.059 -0.370 0.000 0.896 430 L HN 0.524 nan 8.230 nan 0.000 0.433 431 T N -3.177 111.344 114.554 -0.055 0.000 2.821 431 T HA -0.190 4.160 4.350 0.000 0.000 0.267 431 T C 1.567 176.254 174.700 -0.021 0.000 1.046 431 T CA 1.240 63.328 62.100 -0.019 0.000 1.139 431 T CB -0.285 68.569 68.868 -0.022 0.000 0.871 431 T HN 0.401 nan 8.240 nan 0.000 0.454 432 E N 0.955 121.159 120.200 0.006 0.000 2.110 432 E HA -0.028 4.322 4.350 0.000 0.000 0.193 432 E C 2.219 178.813 176.600 -0.009 0.000 0.988 432 E CA 1.312 57.740 56.400 0.047 0.000 0.804 432 E CB -0.372 29.418 29.700 0.149 0.000 0.745 432 E HN 0.570 nan 8.360 nan 0.000 0.458 433 I N 0.490 121.030 120.570 -0.050 0.000 2.202 433 I HA -0.210 3.960 4.170 0.000 0.000 0.242 433 I C 2.477 178.491 176.117 -0.171 0.000 1.091 433 I CA 0.696 61.932 61.300 -0.107 0.000 1.368 433 I CB -0.134 37.806 38.000 -0.100 0.000 1.058 433 I HN 0.008 nan 8.210 nan 0.000 0.410 434 V N 0.783 120.636 119.914 -0.101 0.000 2.970 434 V HA -0.147 3.973 4.120 0.000 0.000 0.260 434 V C 2.070 178.156 176.094 -0.014 0.000 1.100 434 V CA 2.128 64.385 62.300 -0.072 0.000 1.122 434 V CB -0.499 31.307 31.823 -0.027 0.000 0.721 434 V HN 0.651 nan 8.190 nan 0.000 0.483 435 T N -3.801 110.752 114.554 -0.002 0.000 3.186 435 T HA 0.146 4.496 4.350 0.000 0.000 0.257 435 T C 0.582 175.369 174.700 0.144 0.000 1.029 435 T CA -0.026 62.115 62.100 0.070 0.000 0.916 435 T CB -0.468 68.420 68.868 0.034 0.000 1.041 435 T HN 0.623 nan 8.240 nan 0.000 0.562 436 H N 1.039 120.108 119.070 -0.002 0.000 2.692 436 H HA -0.195 4.361 4.556 0.000 0.000 0.316 436 H C 1.453 176.785 175.328 0.007 0.000 1.176 436 H CA 0.942 56.986 56.048 -0.007 0.000 1.142 436 H CB -1.739 28.005 29.762 -0.030 0.000 1.475 436 H HN 0.929 nan 8.280 nan 0.000 0.423 437 G N 0.082 108.927 108.800 0.076 0.000 2.141 437 G HA2 -0.331 3.629 3.960 0.000 0.000 0.242 437 G HA3 -0.331 3.629 3.960 0.000 0.000 0.242 437 G C 0.352 175.312 174.900 0.100 0.000 0.982 437 G CA 0.403 45.557 45.100 0.090 0.000 0.662 437 G HN 0.660 nan 8.290 nan 0.000 0.527 438 R N -0.049 120.499 120.500 0.081 0.000 2.694 438 R HA 0.488 4.828 4.340 0.000 0.000 0.268 438 R C 0.886 177.234 176.300 0.079 0.000 1.061 438 R CA -0.492 55.648 56.100 0.067 0.000 1.133 438 R CB 0.150 30.473 30.300 0.038 0.000 1.020 438 R HN 0.276 nan 8.270 nan 0.000 0.475 439 I N 5.942 126.561 120.570 0.082 0.000 2.556 439 I HA 0.097 4.267 4.170 0.000 0.000 0.284 439 I C -1.528 174.568 176.117 -0.035 0.000 1.114 439 I CA -1.727 59.626 61.300 0.089 0.000 1.418 439 I CB 0.999 39.069 38.000 0.117 0.000 1.394 439 I HN 0.532 nan 8.210 nan 0.000 0.552 440 P HA -0.062 nan 4.420 nan 0.000 0.270 440 P C -0.963 176.262 177.300 -0.125 0.000 1.223 440 P CA 0.060 62.967 63.100 -0.322 0.000 0.785 440 P CB 0.171 31.496 31.700 -0.626 0.000 0.923 441 Y N -2.694 117.509 120.300 -0.162 0.000 3.001 441 Y HA -0.155 4.395 4.550 0.000 0.000 0.187 441 Y C -1.811 174.046 175.900 -0.073 0.000 1.462 441 Y CA -0.327 57.702 58.100 -0.117 0.000 0.936 441 Y CB -2.835 35.547 38.460 -0.131 0.000 1.337 441 Y HN 0.377 nan 8.280 nan 0.000 0.428 442 P HA 0.230 nan 4.420 nan 0.000 0.264 442 P C 1.069 178.393 177.300 0.039 0.000 1.193 442 P CA 1.784 64.901 63.100 0.029 0.000 0.763 442 P CB 0.856 32.556 31.700 0.001 0.000 0.810 443 G N 2.063 110.885 108.800 0.036 0.000 2.148 443 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 443 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 443 G C -0.068 174.850 174.900 0.031 0.000 0.981 443 G CA -0.136 44.981 45.100 0.029 0.000 0.670 443 G HN 0.473 nan 8.290 nan 0.000 0.528 444 M N 1.341 120.966 119.600 0.041 0.000 2.393 444 M HA 0.487 4.967 4.480 0.000 0.000 0.316 444 M C 0.759 177.062 176.300 0.005 0.000 1.087 444 M CA -0.383 54.931 55.300 0.023 0.000 0.937 444 M CB 2.058 34.674 32.600 0.027 0.000 1.668 444 M HN 0.321 nan 8.290 nan 0.000 0.438 445 T N -1.890 112.658 114.554 -0.011 0.000 2.816 445 T HA 0.272 4.622 4.350 0.000 0.000 0.282 445 T C 0.878 175.549 174.700 -0.049 0.000 0.993 445 T CA -0.684 61.407 62.100 -0.015 0.000 0.994 445 T CB 0.673 69.534 68.868 -0.011 0.000 1.025 445 T HN 0.583 nan 8.240 nan 0.000 0.529 446 N N 1.460 120.137 118.700 -0.038 0.000 2.120 446 N HA -0.004 4.736 4.740 0.000 0.000 0.188 446 N C -0.990 174.468 175.510 -0.086 0.000 1.024 446 N CA 0.993 54.003 53.050 -0.066 0.000 0.852 446 N CB -1.681 36.791 38.487 -0.024 0.000 1.003 446 N HN 0.549 nan 8.380 nan 0.000 0.424 447 P HA -0.048 nan 4.420 nan 0.000 0.218 447 P C 1.114 178.369 177.300 -0.075 0.000 1.149 447 P CA 1.100 64.163 63.100 -0.061 0.000 0.817 447 P CB 0.083 31.760 31.700 -0.039 0.000 0.785 448 E N -0.714 119.444 120.200 -0.070 0.000 2.106 448 E HA -0.105 4.245 4.350 0.000 0.000 0.192 448 E C 1.929 178.462 176.600 -0.113 0.000 0.984 448 E CA 0.924 57.285 56.400 -0.066 0.000 0.806 448 E CB -0.535 29.142 29.700 -0.039 0.000 0.750 448 E HN 0.031 nan 8.360 nan 0.000 0.458 449 V N 1.428 121.222 119.914 -0.199 0.000 2.295 449 V HA -0.260 3.860 4.120 0.000 0.000 0.246 449 V C 2.223 178.156 176.094 -0.269 0.000 1.049 449 V CA 1.515 63.590 62.300 -0.376 0.000 1.024 449 V CB -0.345 31.098 31.823 -0.633 0.000 0.648 449 V HN 0.269 nan 8.190 nan 0.000 0.447 450 I N -0.313 120.137 120.570 -0.200 0.000 2.226 450 I HA -0.319 3.852 4.170 0.000 0.000 0.245 450 I C 2.663 178.706 176.117 -0.124 0.000 1.100 450 I CA 1.916 63.122 61.300 -0.157 0.000 1.374 450 I CB -0.372 37.550 38.000 -0.131 0.000 1.057 450 I HN 0.402 nan 8.210 nan 0.000 0.413 451 Q N 1.161 120.898 119.800 -0.105 0.000 2.050 451 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 451 Q C 1.940 177.879 176.000 -0.103 0.000 0.980 451 Q CA 1.963 57.711 55.803 -0.091 0.000 0.840 451 Q CB -0.095 28.602 28.738 -0.069 0.000 0.898 451 Q HN 0.561 nan 8.270 nan 0.000 0.424 452 N N -0.239 118.415 118.700 -0.076 0.000 2.142 452 N HA -0.120 4.620 4.740 0.000 0.000 0.186 452 N C 1.990 177.477 175.510 -0.038 0.000 1.023 452 N CA 0.978 54.009 53.050 -0.033 0.000 0.852 452 N CB -0.046 38.511 38.487 0.117 0.000 0.998 452 N HN 0.227 nan 8.380 nan 0.000 0.424 453 L N 1.448 122.652 121.223 -0.031 0.000 2.042 453 L HA -0.183 4.157 4.340 0.000 0.000 0.210 453 L C 2.000 178.858 176.870 -0.019 0.000 1.076 453 L CA 1.358 56.207 54.840 0.016 0.000 0.749 453 L CB -0.388 41.671 42.059 -0.001 0.000 0.893 453 L HN 0.211 nan 8.230 nan 0.000 0.432 454 E N -0.190 119.966 120.200 -0.074 0.000 2.265 454 E HA -0.177 4.173 4.350 0.000 0.000 0.196 454 E C 2.123 178.663 176.600 -0.100 0.000 0.996 454 E CA 0.604 56.956 56.400 -0.080 0.000 0.832 454 E CB 0.036 29.682 29.700 -0.089 0.000 0.756 454 E HN 0.451 nan 8.360 nan 0.000 0.491 455 R N -0.762 119.634 120.500 -0.174 0.000 2.275 455 R HA 0.051 4.391 4.340 0.000 0.000 0.199 455 R C 1.271 177.450 176.300 -0.202 0.000 0.989 455 R CA 0.598 56.535 56.100 -0.273 0.000 1.016 455 R CB 0.491 30.438 30.300 -0.588 0.000 0.918 455 R HN 0.238 nan 8.270 nan 0.000 0.473 456 G N -0.455 108.305 108.800 -0.068 0.000 2.179 456 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 456 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 456 G C -0.207 174.823 174.900 0.216 0.000 0.990 456 G CA -0.473 44.666 45.100 0.066 0.000 0.646 456 G HN 0.113 nan 8.290 nan 0.000 0.517 457 Y N 0.892 121.228 120.300 0.059 0.000 2.314 457 Y HA 0.796 5.346 4.550 0.000 0.000 0.334 457 Y C 1.229 177.176 175.900 0.079 0.000 1.266 457 Y CA -0.982 57.159 58.100 0.069 0.000 1.391 457 Y CB 0.560 39.053 38.460 0.054 0.000 1.306 457 Y HN 0.100 nan 8.280 nan 0.000 0.558 458 R N 0.516 121.163 120.500 0.245 0.000 2.950 458 R HA 0.357 4.697 4.340 0.000 0.000 0.253 458 R C -0.516 175.833 176.300 0.081 0.000 1.168 458 R CA -1.540 54.621 56.100 0.102 0.000 1.014 458 R CB 1.216 31.591 30.300 0.125 0.000 1.228 458 R HN 0.772 nan 8.270 nan 0.000 0.487 459 M N 1.467 120.966 119.600 -0.167 0.000 2.248 459 M HA -0.013 4.467 4.480 0.000 0.000 0.343 459 M C -0.241 176.108 176.300 0.081 0.000 1.243 459 M CA 0.218 55.411 55.300 -0.179 0.000 1.025 459 M CB 0.496 32.678 32.600 -0.698 0.000 1.759 459 M HN 0.166 nan 8.290 nan 0.000 0.452 460 V N 6.563 126.490 119.914 0.022 0.000 2.763 460 V HA -0.023 4.097 4.120 0.000 0.000 0.306 460 V C 0.597 176.645 176.094 -0.076 0.000 1.059 460 V CA 0.158 62.448 62.300 -0.016 0.000 1.138 460 V CB 0.349 32.140 31.823 -0.054 0.000 0.940 460 V HN 0.817 nan 8.190 nan 0.000 0.489 461 R N 4.624 124.933 120.500 -0.318 0.000 2.485 461 R HA 0.067 4.407 4.340 0.000 0.000 0.304 461 R C -2.236 173.919 176.300 -0.242 0.000 0.934 461 R CA -0.858 54.896 56.100 -0.576 0.000 1.102 461 R CB -0.303 29.570 30.300 -0.713 0.000 0.906 461 R HN 0.520 nan 8.270 nan 0.000 0.407 462 P HA -0.024 nan 4.420 nan 0.000 0.272 462 P C -0.735 176.513 177.300 -0.086 0.000 1.230 462 P CA -0.141 62.913 63.100 -0.078 0.000 0.788 462 P CB 0.523 32.206 31.700 -0.029 0.000 0.949 463 D N 2.048 122.413 120.400 -0.058 0.000 2.455 463 D HA -0.038 4.602 4.640 0.000 0.000 0.241 463 D C 0.692 176.970 176.300 -0.036 0.000 1.138 463 D CA 0.641 54.611 54.000 -0.050 0.000 0.877 463 D CB -0.262 40.518 40.800 -0.032 0.000 1.187 463 D HN 0.343 nan 8.370 nan 0.000 0.451 464 N N 0.021 118.695 118.700 -0.043 0.000 2.693 464 N HA -0.219 4.521 4.740 0.000 0.000 0.249 464 N C -0.317 175.177 175.510 -0.028 0.000 1.119 464 N CA 0.417 53.448 53.050 -0.030 0.000 0.717 464 N CB -1.639 36.843 38.487 -0.010 0.000 1.071 464 N HN 0.410 nan 8.380 nan 0.000 0.555 465 C N 1.664 120.936 119.300 -0.047 0.000 2.347 465 C HA 0.419 4.879 4.460 0.000 0.000 0.353 465 C C -1.724 173.240 174.990 -0.042 0.000 1.273 465 C CA -1.511 57.487 59.018 -0.033 0.000 1.861 465 C CB -0.138 27.585 27.740 -0.028 0.000 2.420 465 C HN 0.189 nan 8.230 nan 0.000 0.542 466 P HA 0.113 nan 4.420 nan 0.000 0.266 466 P C 0.442 177.714 177.300 -0.046 0.000 1.195 466 P CA 0.439 63.499 63.100 -0.067 0.000 0.768 466 P CB 0.549 32.185 31.700 -0.108 0.000 0.838 467 E N 2.110 122.280 120.200 -0.049 0.000 2.150 467 E HA -0.204 4.146 4.350 0.000 0.000 0.193 467 E C 1.256 177.862 176.600 0.010 0.000 0.985 467 E CA 1.545 57.950 56.400 0.009 0.000 0.814 467 E CB -0.218 29.479 29.700 -0.004 0.000 0.752 467 E HN 0.484 nan 8.360 nan 0.000 0.466 468 E N -0.327 119.804 120.200 -0.114 0.000 2.077 468 E HA -0.184 4.166 4.350 0.000 0.000 0.193 468 E C 1.965 178.538 176.600 -0.045 0.000 0.989 468 E CA 1.074 57.367 56.400 -0.177 0.000 0.800 468 E CB -0.161 29.169 29.700 -0.617 0.000 0.746 468 E HN 0.219 nan 8.360 nan 0.000 0.452 469 L N 0.127 121.307 121.223 -0.072 0.000 2.056 469 L HA -0.177 4.163 4.340 0.000 0.000 0.207 469 L C 2.218 179.123 176.870 0.059 0.000 1.078 469 L CA 1.572 56.468 54.840 0.094 0.000 0.749 469 L CB -0.491 41.599 42.059 0.052 0.000 0.901 469 L HN 0.127 nan 8.230 nan 0.000 0.433 470 Y N -0.155 120.103 120.300 -0.069 0.000 2.181 470 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 470 Y C 2.461 178.293 175.900 -0.113 0.000 1.146 470 Y CA 1.792 59.836 58.100 -0.094 0.000 1.164 470 Y CB -0.137 38.291 38.460 -0.054 0.000 0.982 470 Y HN 0.308 nan 8.280 nan 0.000 0.515 471 Q N -0.436 119.332 119.800 -0.052 0.000 2.291 471 Q HA -0.117 4.223 4.340 0.000 0.000 0.205 471 Q C 2.285 178.195 176.000 -0.149 0.000 0.970 471 Q CA 0.983 56.713 55.803 -0.121 0.000 0.876 471 Q CB -0.469 28.274 28.738 0.008 0.000 0.935 471 Q HN 0.518 nan 8.270 nan 0.000 0.455 472 L N -0.109 121.067 121.223 -0.078 0.000 2.109 472 L HA -0.055 4.285 4.340 0.000 0.000 0.207 472 L C 2.127 178.799 176.870 -0.329 0.000 1.086 472 L CA 1.273 56.063 54.840 -0.082 0.000 0.760 472 L CB -0.262 41.839 42.059 0.070 0.000 0.910 472 L HN 0.122 nan 8.230 nan 0.000 0.437 473 M N -1.239 118.033 119.600 -0.547 0.000 2.108 473 M HA -0.188 4.292 4.480 0.000 0.000 0.261 473 M C 2.200 177.635 176.300 -1.443 0.000 1.066 473 M CA 1.363 55.981 55.300 -1.137 0.000 1.107 473 M CB -0.394 31.432 32.600 -1.289 0.000 1.356 473 M HN 0.117 nan 8.290 nan 0.000 0.406 474 R N 0.664 120.601 120.500 -0.937 0.000 2.096 474 R HA -0.035 4.305 4.340 0.000 0.000 0.235 474 R C 2.057 178.134 176.300 -0.371 0.000 1.127 474 R CA 1.235 57.000 56.100 -0.558 0.000 0.968 474 R CB -1.208 28.873 30.300 -0.365 0.000 0.861 474 R HN 0.465 nan 8.270 nan 0.000 0.440 475 L N -0.231 120.796 121.223 -0.327 0.000 2.083 475 L HA -0.190 4.150 4.340 0.000 0.000 0.209 475 L C 2.407 179.142 176.870 -0.226 0.000 1.083 475 L CA 1.058 55.776 54.840 -0.203 0.000 0.752 475 L CB -0.567 41.410 42.059 -0.138 0.000 0.899 475 L HN 0.171 nan 8.230 nan 0.000 0.433 476 C N -1.156 117.907 119.300 -0.395 0.000 2.437 476 C HA -0.117 4.343 4.460 0.000 0.000 0.283 476 C C 1.688 176.525 174.990 -0.256 0.000 1.424 476 C CA -0.044 58.764 59.018 -0.351 0.000 1.782 476 C CB -1.018 26.415 27.740 -0.512 0.000 1.833 476 C HN 0.646 nan 8.230 nan 0.000 0.532 477 W N 1.332 122.398 121.300 -0.390 0.000 3.067 477 W HA 0.328 4.988 4.660 0.000 0.000 0.417 477 W C 0.587 177.031 176.519 -0.125 0.000 1.029 477 W CA -1.252 55.686 57.345 -0.678 0.000 1.992 477 W CB -0.882 28.002 29.460 -0.961 0.000 1.122 477 W HN 0.318 nan 8.180 nan 0.000 0.681 478 K N 0.838 121.339 120.400 0.169 0.000 2.380 478 K HA -0.045 4.275 4.320 0.000 0.000 0.267 478 K C 1.306 178.086 176.600 0.300 0.000 0.990 478 K CA 0.162 56.557 56.287 0.180 0.000 0.946 478 K CB 1.244 33.794 32.500 0.082 0.000 0.937 478 K HN -0.156 nan 8.250 nan 0.000 0.491 479 E N 2.542 122.876 120.200 0.224 0.000 2.051 479 E HA -0.155 4.195 4.350 0.000 0.000 0.192 479 E C -0.207 176.478 176.600 0.142 0.000 0.991 479 E CA 1.454 57.974 56.400 0.200 0.000 0.799 479 E CB 0.297 30.071 29.700 0.124 0.000 0.748 479 E HN 0.299 nan 8.360 nan 0.000 0.449 480 R N 0.490 121.052 120.500 0.104 0.000 2.265 480 R HA 0.126 4.466 4.340 0.000 0.000 0.314 480 R C -1.915 174.433 176.300 0.080 0.000 1.053 480 R CA -1.467 54.676 56.100 0.072 0.000 0.931 480 R CB 0.708 31.034 30.300 0.044 0.000 1.024 480 R HN 0.147 nan 8.270 nan 0.000 0.457 481 P HA -0.256 nan 4.420 nan 0.000 0.216 481 P C 1.001 178.326 177.300 0.042 0.000 1.153 481 P CA 1.274 64.418 63.100 0.073 0.000 0.858 481 P CB 0.184 31.915 31.700 0.052 0.000 0.789 482 E N -0.648 119.566 120.200 0.024 0.000 2.409 482 E HA -0.187 4.163 4.350 0.000 0.000 0.198 482 E C 0.602 177.194 176.600 -0.014 0.000 1.024 482 E CA 1.188 57.590 56.400 0.002 0.000 0.861 482 E CB -0.861 28.838 29.700 -0.001 0.000 0.788 482 E HN 0.272 nan 8.360 nan 0.000 0.521 483 D N 0.857 121.256 120.400 -0.003 0.000 2.354 483 D HA 0.070 4.710 4.640 0.000 0.000 0.209 483 D C 0.310 176.582 176.300 -0.047 0.000 1.015 483 D CA 0.111 54.097 54.000 -0.024 0.000 0.867 483 D CB 0.137 40.936 40.800 -0.002 0.000 0.933 483 D HN 0.146 nan 8.370 nan 0.000 0.520 484 R N 1.655 122.139 120.500 -0.027 0.000 2.594 484 R HA 0.231 4.571 4.340 0.000 0.000 0.272 484 R C -2.083 174.141 176.300 -0.127 0.000 1.074 484 R CA -1.174 54.892 56.100 -0.058 0.000 1.105 484 R CB 0.213 30.513 30.300 -0.000 0.000 1.008 484 R HN 0.037 nan 8.270 nan 0.000 0.472 485 P HA -0.008 nan 4.420 nan 0.000 0.273 485 P C -0.411 176.767 177.300 -0.202 0.000 1.250 485 P CA -0.295 62.671 63.100 -0.224 0.000 0.793 485 P CB 0.516 32.108 31.700 -0.179 0.000 1.011 486 T N -2.454 112.021 114.554 -0.131 0.000 2.874 486 T HA 0.253 4.603 4.350 0.000 0.000 0.281 486 T C 1.063 175.682 174.700 -0.135 0.000 0.994 486 T CA -0.285 61.748 62.100 -0.112 0.000 1.015 486 T CB -0.010 68.858 68.868 0.000 0.000 1.028 486 T HN 0.098 nan 8.240 nan 0.000 0.523 487 F N 0.334 120.252 119.950 -0.053 0.000 2.216 487 F HA 0.055 4.582 4.527 0.000 0.000 0.300 487 F C 2.294 178.031 175.800 -0.104 0.000 1.085 487 F CA 1.299 59.213 58.000 -0.143 0.000 1.326 487 F CB -0.675 38.220 39.000 -0.175 0.000 1.027 487 F HN 0.715 nan 8.300 nan 0.000 0.497 488 D N -1.209 119.266 120.400 0.124 0.000 2.144 488 D HA -0.271 4.369 4.640 0.000 0.000 0.199 488 D C 2.149 178.473 176.300 0.040 0.000 0.984 488 D CA 1.092 55.133 54.000 0.069 0.000 0.834 488 D CB -0.261 40.579 40.800 0.066 0.000 0.955 488 D HN 0.327 nan 8.370 nan 0.000 0.465 489 Y N 0.705 120.973 120.300 -0.054 0.000 2.145 489 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 489 Y C 1.915 177.753 175.900 -0.104 0.000 1.145 489 Y CA 1.486 59.538 58.100 -0.078 0.000 1.148 489 Y CB -0.340 38.066 38.460 -0.091 0.000 0.981 489 Y HN 0.005 nan 8.280 nan 0.000 0.507 490 L N 0.109 121.299 121.223 -0.056 0.000 2.042 490 L HA -0.263 4.077 4.340 0.000 0.000 0.210 490 L C 2.808 179.572 176.870 -0.177 0.000 1.076 490 L CA 1.894 56.653 54.840 -0.134 0.000 0.749 490 L CB -0.639 41.348 42.059 -0.121 0.000 0.893 490 L HN 0.191 nan 8.230 nan 0.000 0.432 491 R N -0.409 120.019 120.500 -0.118 0.000 2.081 491 R HA -0.194 4.146 4.340 0.000 0.000 0.235 491 R C 2.528 178.747 176.300 -0.136 0.000 1.131 491 R CA 1.862 57.907 56.100 -0.090 0.000 0.960 491 R CB -0.268 30.006 30.300 -0.045 0.000 0.856 491 R HN 0.221 nan 8.270 nan 0.000 0.436 492 S N -0.330 115.256 115.700 -0.190 0.000 2.368 492 S HA -0.078 4.392 4.470 0.000 0.000 0.225 492 S C 1.912 176.325 174.600 -0.312 0.000 1.030 492 S CA 1.357 59.431 58.200 -0.209 0.000 0.999 492 S CB -0.090 62.985 63.200 -0.208 0.000 0.844 492 S HN 0.257 nan 8.310 nan 0.000 0.459 493 V N 1.892 121.495 119.914 -0.519 0.000 2.358 493 V HA -0.082 4.038 4.120 0.000 0.000 0.246 493 V C 2.355 177.995 176.094 -0.756 0.000 1.047 493 V CA 1.610 63.492 62.300 -0.696 0.000 1.035 493 V CB -0.651 30.645 31.823 -0.878 0.000 0.658 493 V HN 0.451 nan 8.190 nan 0.000 0.452 494 L N -0.315 120.612 121.223 -0.493 0.000 2.131 494 L HA -0.189 4.151 4.340 0.000 0.000 0.210 494 L C 2.542 179.399 176.870 -0.020 0.000 1.092 494 L CA 1.551 56.244 54.840 -0.246 0.000 0.759 494 L CB -0.555 41.477 42.059 -0.045 0.000 0.903 494 L HN 0.397 nan 8.230 nan 0.000 0.435 495 E N -0.165 120.021 120.200 -0.024 0.000 2.106 495 E HA -0.213 4.137 4.350 0.000 0.000 0.192 495 E C 1.655 178.329 176.600 0.124 0.000 0.984 495 E CA 1.159 57.632 56.400 0.121 0.000 0.806 495 E CB -0.006 29.737 29.700 0.072 0.000 0.750 495 E HN 0.446 nan 8.360 nan 0.000 0.458 496 D N -0.005 120.398 120.400 0.005 0.000 2.144 496 D HA -0.116 4.524 4.640 0.000 0.000 0.200 496 D C 1.641 178.077 176.300 0.226 0.000 0.978 496 D CA 0.733 54.766 54.000 0.055 0.000 0.833 496 D CB -0.122 40.669 40.800 -0.015 0.000 0.961 496 D HN 0.085 nan 8.370 nan 0.000 0.470 497 F N 0.278 120.260 119.950 0.053 0.000 2.134 497 F HA -0.101 4.426 4.527 0.000 0.000 0.299 497 F C 2.182 178.057 175.800 0.125 0.000 1.097 497 F CA 0.187 58.227 58.000 0.066 0.000 1.264 497 F CB -1.243 37.794 39.000 0.062 0.000 1.001 497 F HN -0.039 nan 8.300 nan 0.000 0.479 498 F N 1.651 121.720 119.950 0.197 0.000 2.113 498 F HA -0.160 4.367 4.527 0.000 0.000 0.297 498 F C 2.572 178.418 175.800 0.075 0.000 1.103 498 F CA 2.087 60.153 58.000 0.109 0.000 1.248 498 F CB -1.132 37.916 39.000 0.079 0.000 0.999 498 F HN -0.008 nan 8.300 nan 0.000 0.475 499 T N -1.454 112.998 114.554 -0.171 0.000 3.035 499 T HA 0.125 4.475 4.350 0.000 0.000 0.268 499 T C 1.981 176.586 174.700 -0.159 0.000 1.109 499 T CA 0.752 62.651 62.100 -0.335 0.000 1.119 499 T CB -0.793 67.955 68.868 -0.199 0.000 0.900 499 T HN 0.296 nan 8.240 nan 0.000 0.503 500 A N 2.255 125.055 122.820 -0.034 0.000 1.850 500 A HA 0.212 4.532 4.320 0.000 0.000 0.212 500 A C 2.084 179.658 177.584 -0.017 0.000 1.208 500 A CA 1.219 53.253 52.037 -0.005 0.000 0.609 500 A CB -1.251 17.779 19.000 0.049 0.000 0.860 500 A HN 0.693 nan 8.150 nan 0.000 0.448 501 T N -2.601 111.964 114.554 0.019 0.000 3.193 501 T HA 0.511 4.861 4.350 0.000 0.000 0.407 501 T C 0.260 174.967 174.700 0.010 0.000 1.146 501 T CA 0.937 63.055 62.100 0.029 0.000 1.085 501 T CB -0.022 68.897 68.868 0.085 0.000 1.424 501 T HN 1.484 nan 8.240 nan 0.000 0.521 502 E N 0.000 120.229 120.200 0.048 0.000 2.725 502 E HA 0.000 4.350 4.350 0.000 0.000 0.291 502 E CA 0.000 nan 56.400 nan 0.000 0.976 502 E CB 0.000 nan 29.700 nan 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440