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 2oiq_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGSLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE ARLIEXXXXX XXXXXXFPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL 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 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.359 176.300 0.099 0.000 2.045 258 D CA 0.000 54.066 54.000 0.111 0.000 0.868 258 D CB 0.000 40.904 40.800 0.174 0.000 0.688 259 A N -0.937 121.903 122.820 0.032 0.000 2.259 259 A HA 0.048 4.368 4.320 0.001 0.000 0.212 259 A C 1.160 178.705 177.584 -0.065 0.000 1.178 259 A CA 0.719 52.724 52.037 -0.053 0.000 0.734 259 A CB -1.124 17.784 19.000 -0.153 0.000 0.774 259 A HN 0.526 nan 8.150 nan 0.000 0.481 260 W N -0.173 121.150 121.300 0.039 0.000 2.576 260 W HA 0.187 4.847 4.660 0.001 0.000 0.270 260 W C 0.980 177.521 176.519 0.036 0.000 1.255 260 W CA 0.270 57.637 57.345 0.038 0.000 1.314 260 W CB 0.208 29.678 29.460 0.016 0.000 1.101 260 W HN 0.280 nan 8.180 nan 0.000 0.595 261 E N 1.992 122.337 120.200 0.243 0.000 2.442 261 E HA 0.161 4.511 4.350 0.001 0.000 0.262 261 E C -0.168 176.518 176.600 0.144 0.000 1.004 261 E CA 0.410 56.904 56.400 0.157 0.000 0.928 261 E CB 0.123 29.890 29.700 0.112 0.000 0.937 261 E HN 0.259 nan 8.360 nan 0.000 0.446 262 I N 0.308 120.956 120.570 0.129 0.000 3.095 262 I HA 0.677 4.848 4.170 0.001 0.000 0.310 262 I C -2.562 173.626 176.117 0.120 0.000 1.196 262 I CA -2.664 58.729 61.300 0.155 0.000 0.985 262 I CB 2.593 40.719 38.000 0.210 0.000 1.250 262 I HN 0.344 nan 8.210 nan 0.000 0.446 263 P HA 0.392 nan 4.420 nan 0.000 0.288 263 P C -0.246 177.121 177.300 0.112 0.000 1.267 263 P CA -0.459 62.698 63.100 0.095 0.000 0.815 263 P CB 2.049 33.801 31.700 0.086 0.000 0.989 264 R N 1.306 121.852 120.500 0.075 0.000 2.103 264 R HA -0.201 4.140 4.340 0.001 0.000 0.242 264 R C 1.715 178.086 176.300 0.118 0.000 1.142 264 R CA 1.870 58.030 56.100 0.101 0.000 0.960 264 R CB -0.409 29.915 30.300 0.038 0.000 0.858 264 R HN 0.519 nan 8.270 nan 0.000 0.439 265 E N 0.351 120.603 120.200 0.087 0.000 2.169 265 E HA -0.211 4.140 4.350 0.001 0.000 0.202 265 E C 1.953 178.618 176.600 0.109 0.000 1.016 265 E CA 1.974 58.422 56.400 0.079 0.000 0.817 265 E CB -0.276 29.459 29.700 0.058 0.000 0.736 265 E HN 0.412 nan 8.360 nan 0.000 0.462 266 S N -0.425 115.370 115.700 0.158 0.000 2.474 266 S HA -0.042 4.429 4.470 0.001 0.000 0.235 266 S C 0.852 175.631 174.600 0.298 0.000 0.997 266 S CA 0.271 58.609 58.200 0.230 0.000 0.949 266 S CB -0.148 63.259 63.200 0.344 0.000 0.766 266 S HN 0.071 nan 8.310 nan 0.000 0.517 267 L N 1.142 122.498 121.223 0.221 0.000 2.360 267 L HA 0.568 4.909 4.340 0.001 0.000 0.271 267 L C 0.432 177.356 176.870 0.090 0.000 1.057 267 L CA -0.728 54.210 54.840 0.164 0.000 0.803 267 L CB 1.158 43.285 42.059 0.112 0.000 1.207 267 L HN 0.087 nan 8.230 nan 0.000 0.445 268 R N 2.639 123.167 120.500 0.046 0.000 2.984 268 R HA 0.292 4.633 4.340 0.001 0.000 0.252 268 R C -1.632 174.646 176.300 -0.035 0.000 1.842 268 R CA -0.795 55.309 56.100 0.006 0.000 1.389 268 R CB 0.951 31.272 30.300 0.034 0.000 1.454 268 R HN 0.311 nan 8.270 nan 0.000 0.578 269 L N 2.306 123.442 121.223 -0.144 0.000 2.513 269 L HA 0.010 4.350 4.340 0.001 0.000 0.272 269 L C 1.208 178.070 176.870 -0.012 0.000 1.187 269 L CA 1.137 55.860 54.840 -0.194 0.000 0.895 269 L CB 0.117 41.759 42.059 -0.695 0.000 1.147 269 L HN 0.532 nan 8.230 nan 0.000 0.483 270 E N 1.973 122.285 120.200 0.187 0.000 3.018 270 E HA 0.274 4.625 4.350 0.001 0.000 0.293 270 E C -0.495 176.344 176.600 0.398 0.000 0.886 270 E CA -0.538 55.996 56.400 0.225 0.000 1.132 270 E CB 0.110 29.876 29.700 0.110 0.000 2.610 270 E HN 0.258 nan 8.360 nan 0.000 0.572 271 V N 2.894 122.942 119.914 0.224 0.000 2.686 271 V HA 0.093 4.214 4.120 0.001 0.000 0.295 271 V C 0.051 176.113 176.094 -0.052 0.000 1.055 271 V CA -0.131 62.222 62.300 0.090 0.000 1.050 271 V CB 0.775 32.614 31.823 0.025 0.000 0.984 271 V HN 0.248 nan 8.190 nan 0.000 0.482 272 K N 3.805 123.949 120.400 -0.427 0.000 2.185 272 K HA 0.464 4.785 4.320 0.001 0.000 0.271 272 K C 0.224 176.595 176.600 -0.381 0.000 1.013 272 K CA -0.378 55.396 56.287 -0.854 0.000 0.943 272 K CB 1.080 32.974 32.500 -1.010 0.000 0.998 272 K HN 0.508 nan 8.250 nan 0.000 0.468 273 L N 0.589 121.623 121.223 -0.315 0.000 2.878 273 L HA 0.281 4.622 4.340 0.001 0.000 0.253 273 L C 0.651 177.452 176.870 -0.116 0.000 1.135 273 L CA -0.270 54.498 54.840 -0.118 0.000 0.943 273 L CB 1.043 43.109 42.059 0.011 0.000 1.307 273 L HN 0.899 nan 8.230 nan 0.000 0.545 274 G N 0.066 108.756 108.800 -0.183 0.000 2.377 274 G HA2 0.375 4.336 3.960 0.001 0.000 0.297 274 G HA3 0.375 4.336 3.960 0.001 0.000 0.297 274 G C -1.847 172.962 174.900 -0.152 0.000 1.547 274 G CA -0.534 44.488 45.100 -0.131 0.000 0.833 274 G HN -0.084 nan 8.290 nan 0.000 0.583 275 Q N -0.306 119.402 119.800 -0.153 0.000 2.275 275 Q HA 0.585 4.926 4.340 0.001 0.000 0.266 275 Q C 0.142 175.972 176.000 -0.283 0.000 1.002 275 Q CA -0.735 54.957 55.803 -0.184 0.000 0.761 275 Q CB 2.529 31.179 28.738 -0.147 0.000 1.255 275 Q HN 0.912 nan 8.270 nan 0.000 0.446 276 G N -0.128 108.337 108.800 -0.558 0.000 2.705 276 G HA2 0.320 4.281 3.960 0.001 0.000 0.299 276 G HA3 0.320 4.281 3.960 0.001 0.000 0.299 276 G C 0.163 174.655 174.900 -0.680 0.000 1.315 276 G CA -0.517 44.083 45.100 -0.833 0.000 1.045 276 G HN 0.760 nan 8.290 nan 0.000 0.517 277 C N 0.324 119.319 119.300 -0.508 0.000 2.524 277 C HA 0.223 4.684 4.460 0.001 0.000 0.301 277 C C 1.185 176.114 174.990 -0.102 0.000 1.296 277 C CA -0.162 58.728 59.018 -0.214 0.000 1.683 277 C CB -2.471 25.223 27.740 -0.077 0.000 1.764 277 C HN 0.567 nan 8.230 nan 0.000 0.597 278 F N -1.023 118.940 119.950 0.022 0.000 2.729 278 F HA 0.614 5.142 4.527 0.001 0.000 0.304 278 F C 0.850 176.634 175.800 -0.028 0.000 1.008 278 F CA 0.220 58.233 58.000 0.022 0.000 1.188 278 F CB -0.459 38.606 39.000 0.109 0.000 0.980 278 F HN 0.079 nan 8.300 nan 0.000 0.627 279 G N 0.197 108.985 108.800 -0.020 0.000 2.498 279 G HA2 0.419 4.380 3.960 0.001 0.000 0.181 279 G HA3 0.419 4.380 3.960 0.001 0.000 0.181 279 G C -1.634 173.289 174.900 0.039 0.000 1.169 279 G CA -0.541 44.627 45.100 0.113 0.000 0.992 279 G HN 0.149 nan 8.290 nan 0.000 0.490 280 E N -1.863 118.488 120.200 0.251 0.000 2.428 280 E HA 0.726 5.076 4.350 0.001 0.000 0.259 280 E C -1.491 175.321 176.600 0.353 0.000 0.930 280 E CA -0.922 55.630 56.400 0.254 0.000 0.823 280 E CB 2.929 32.904 29.700 0.458 0.000 1.403 280 E HN 0.351 nan 8.360 nan 0.000 0.415 281 V N 1.071 121.136 119.914 0.252 0.000 2.653 281 V HA 0.300 4.421 4.120 0.001 0.000 0.298 281 V C -1.681 174.496 176.094 0.140 0.000 1.097 281 V CA -0.772 61.676 62.300 0.247 0.000 0.908 281 V CB 0.795 32.712 31.823 0.158 0.000 1.024 281 V HN 0.589 nan 8.190 nan 0.000 0.435 282 W N 3.428 124.736 121.300 0.013 0.000 2.850 282 W HA 0.723 5.384 4.660 0.001 0.000 0.349 282 W C 0.151 176.676 176.519 0.009 0.000 1.133 282 W CA -1.044 56.301 57.345 -0.001 0.000 1.117 282 W CB 1.797 31.226 29.460 -0.051 0.000 1.442 282 W HN 0.433 nan 8.180 nan 0.000 0.575 283 M N 2.871 122.610 119.600 0.231 0.000 2.741 283 M HA 0.459 4.939 4.480 0.001 0.000 0.283 283 M C 0.055 176.361 176.300 0.010 0.000 1.176 283 M CA 0.041 55.357 55.300 0.026 0.000 1.139 283 M CB -0.449 32.065 32.600 -0.143 0.000 1.234 283 M HN 0.589 nan 8.290 nan 0.000 0.497 284 G N 1.342 110.170 108.800 0.047 0.000 2.509 284 G HA2 0.594 4.555 3.960 0.001 0.000 0.269 284 G HA3 0.594 4.555 3.960 0.001 0.000 0.269 284 G C -0.915 174.005 174.900 0.033 0.000 1.416 284 G CA -0.283 44.836 45.100 0.032 0.000 1.052 284 G HN 0.493 nan 8.290 nan 0.000 0.542 285 T N -0.414 114.182 114.554 0.070 0.000 2.861 285 T HA 0.381 4.731 4.350 0.001 0.000 0.287 285 T C -1.776 173.059 174.700 0.225 0.000 1.003 285 T CA -0.203 61.968 62.100 0.118 0.000 0.977 285 T CB 1.967 70.880 68.868 0.074 0.000 0.996 285 T HN 0.475 nan 8.240 nan 0.000 0.448 286 W N 3.769 125.092 121.300 0.037 0.000 2.475 286 W HA 0.426 5.086 4.660 0.001 0.000 0.317 286 W C 0.131 176.662 176.519 0.021 0.000 1.046 286 W CA -1.284 56.088 57.345 0.045 0.000 1.215 286 W CB -0.096 29.411 29.460 0.079 0.000 1.335 286 W HN 0.779 nan 8.180 nan 0.000 0.471 287 N N 3.478 122.207 118.700 0.048 0.000 2.693 287 N HA -0.206 4.535 4.740 0.001 0.000 0.249 287 N C 1.002 176.462 175.510 -0.082 0.000 1.119 287 N CA 1.921 54.874 53.050 -0.162 0.000 0.717 287 N CB -1.479 36.700 38.487 -0.513 0.000 1.071 287 N HN 1.200 nan 8.380 nan 0.000 0.555 288 G N -1.046 107.759 108.800 0.009 0.000 2.296 288 G HA2 -0.382 3.579 3.960 0.001 0.000 0.282 288 G HA3 -0.382 3.579 3.960 0.001 0.000 0.282 288 G C 0.862 175.752 174.900 -0.017 0.000 1.014 288 G CA 2.316 47.420 45.100 0.007 0.000 0.812 288 G HN 1.036 nan 8.290 nan 0.000 0.508 289 T N -5.679 108.855 114.554 -0.032 0.000 3.100 289 T HA 0.327 4.678 4.350 0.001 0.000 0.255 289 T C 0.618 175.310 174.700 -0.012 0.000 0.893 289 T CA 1.096 63.170 62.100 -0.044 0.000 0.882 289 T CB 0.861 69.669 68.868 -0.100 0.000 1.266 289 T HN 0.456 nan 8.240 nan 0.000 0.528 290 T N 2.903 117.472 114.554 0.024 0.000 2.770 290 T HA 0.647 4.998 4.350 0.001 0.000 0.283 290 T C -0.446 174.374 174.700 0.200 0.000 0.988 290 T CA -0.605 61.563 62.100 0.112 0.000 0.957 290 T CB 2.103 71.052 68.868 0.135 0.000 0.930 290 T HN 0.340 nan 8.240 nan 0.000 0.443 291 R N 2.915 123.511 120.500 0.161 0.000 2.489 291 R HA 0.446 4.787 4.340 0.001 0.000 0.287 291 R C -0.342 176.094 176.300 0.226 0.000 1.053 291 R CA -0.085 56.080 56.100 0.109 0.000 1.036 291 R CB -0.118 30.209 30.300 0.046 0.000 0.966 291 R HN 0.571 nan 8.270 nan 0.000 0.432 292 V N 0.357 120.366 119.914 0.158 0.000 3.206 292 V HA 0.925 5.046 4.120 0.001 0.000 0.305 292 V C -1.073 175.108 176.094 0.145 0.000 1.257 292 V CA -0.864 61.571 62.300 0.225 0.000 1.057 292 V CB 1.838 33.827 31.823 0.277 0.000 1.075 292 V HN 0.884 nan 8.190 nan 0.000 0.443 293 A N 1.980 124.891 122.820 0.153 0.000 2.318 293 A HA 0.928 5.248 4.320 0.001 0.000 0.324 293 A C -0.669 176.954 177.584 0.066 0.000 1.170 293 A CA -0.683 51.457 52.037 0.171 0.000 0.810 293 A CB 0.683 19.791 19.000 0.179 0.000 1.198 293 A HN 0.939 nan 8.150 nan 0.000 0.484 294 I N 1.988 122.606 120.570 0.081 0.000 2.418 294 I HA 0.343 4.514 4.170 0.001 0.000 0.287 294 I C -0.027 176.145 176.117 0.091 0.000 1.008 294 I CA -0.443 60.858 61.300 0.001 0.000 1.104 294 I CB 1.993 39.895 38.000 -0.164 0.000 1.264 294 I HN 0.673 nan 8.210 nan 0.000 0.438 295 K N 5.551 126.017 120.400 0.109 0.000 2.281 295 K HA 0.465 4.785 4.320 0.001 0.000 0.272 295 K C -0.600 176.214 176.600 0.358 0.000 1.048 295 K CA -0.273 56.162 56.287 0.246 0.000 0.898 295 K CB 1.071 33.690 32.500 0.199 0.000 1.128 295 K HN 0.578 nan 8.250 nan 0.000 0.460 296 T N 3.462 118.226 114.554 0.350 0.000 2.918 296 T HA 0.287 4.637 4.350 0.001 0.000 0.283 296 T C -0.764 174.052 174.700 0.194 0.000 1.001 296 T CA -0.657 61.636 62.100 0.321 0.000 1.041 296 T CB 0.924 69.935 68.868 0.239 0.000 1.028 296 T HN 0.468 nan 8.240 nan 0.000 0.511 297 L N 2.163 123.292 121.223 -0.156 0.000 2.313 297 L HA 0.514 4.854 4.340 0.001 0.000 0.283 297 L C -0.031 176.698 176.870 -0.235 0.000 1.013 297 L CA -0.703 53.755 54.840 -0.637 0.000 0.816 297 L CB 1.111 42.324 42.059 -1.410 0.000 1.236 297 L HN 0.503 nan 8.230 nan 0.000 0.419 298 K N 6.662 126.982 120.400 -0.132 0.000 2.451 298 K HA 0.125 4.446 4.320 0.001 0.000 0.280 298 K C -1.649 174.901 176.600 -0.083 0.000 1.020 298 K CA -0.796 55.454 56.287 -0.062 0.000 1.008 298 K CB 0.843 33.321 32.500 -0.036 0.000 0.917 298 K HN 0.496 nan 8.250 nan 0.000 0.478 299 P HA -0.262 nan 4.420 nan 0.000 0.229 299 P C 0.361 177.627 177.300 -0.056 0.000 1.073 299 P CA 2.094 65.162 63.100 -0.053 0.000 1.022 299 P CB 0.092 31.774 31.700 -0.031 0.000 0.752 300 G N -3.765 105.010 108.800 -0.042 0.000 4.885 300 G HA2 0.237 4.198 3.960 0.001 0.000 0.263 300 G HA3 0.237 4.198 3.960 0.001 0.000 0.263 300 G C 0.528 175.415 174.900 -0.022 0.000 1.168 300 G CA 0.018 45.099 45.100 -0.032 0.000 0.906 300 G HN 0.078 nan 8.290 nan 0.000 0.575 301 T N 0.867 115.404 114.554 -0.029 0.000 2.901 301 T HA 0.267 4.617 4.350 0.001 0.000 0.252 301 T C 0.938 175.649 174.700 0.019 0.000 1.035 301 T CA 0.813 62.912 62.100 -0.001 0.000 1.142 301 T CB 0.018 68.894 68.868 0.013 0.000 0.869 301 T HN 0.225 nan 8.240 nan 0.000 0.442 302 M N 1.103 120.709 119.600 0.009 0.000 2.501 302 M HA 0.386 4.866 4.480 0.001 0.000 0.293 302 M C -0.271 176.050 176.300 0.034 0.000 1.192 302 M CA -0.840 54.488 55.300 0.046 0.000 0.886 302 M CB 2.470 35.142 32.600 0.119 0.000 1.710 302 M HN 0.076 nan 8.290 nan 0.000 0.457 303 S N 0.992 116.719 115.700 0.046 0.000 2.563 303 S HA 0.142 4.612 4.470 0.001 0.000 0.284 303 S C -2.227 172.419 174.600 0.077 0.000 1.331 303 S CA -0.715 57.510 58.200 0.041 0.000 1.047 303 S CB 0.103 63.324 63.200 0.035 0.000 0.859 303 S HN 0.462 nan 8.310 nan 0.000 0.514 304 P HA -0.154 nan 4.420 nan 0.000 0.214 304 P C 1.332 178.702 177.300 0.117 0.000 1.163 304 P CA 1.531 64.691 63.100 0.098 0.000 0.889 304 P CB 0.003 31.733 31.700 0.050 0.000 0.790 305 E N -0.559 119.681 120.200 0.066 0.000 2.085 305 E HA -0.179 4.172 4.350 0.001 0.000 0.194 305 E C 2.067 178.691 176.600 0.040 0.000 0.994 305 E CA 1.333 57.758 56.400 0.042 0.000 0.801 305 E CB -0.591 29.125 29.700 0.025 0.000 0.743 305 E HN 0.190 nan 8.360 nan 0.000 0.453 306 A N 0.731 123.586 122.820 0.059 0.000 1.968 306 A HA -0.133 4.188 4.320 0.001 0.000 0.217 306 A C 1.904 179.527 177.584 0.065 0.000 1.169 306 A CA 0.763 52.829 52.037 0.048 0.000 0.638 306 A CB -0.482 18.550 19.000 0.053 0.000 0.812 306 A HN 0.296 nan 8.150 nan 0.000 0.446 307 F N 0.376 120.304 119.950 -0.037 0.000 2.163 307 F HA 0.067 4.595 4.527 0.001 0.000 0.297 307 F C 1.633 177.395 175.800 -0.063 0.000 1.094 307 F CA 1.173 59.142 58.000 -0.051 0.000 1.290 307 F CB -0.104 38.883 39.000 -0.020 0.000 1.017 307 F HN 0.090 nan 8.300 nan 0.000 0.483 308 L N 0.235 121.426 121.223 -0.053 0.000 2.610 308 L HA -0.078 4.262 4.340 0.001 0.000 0.232 308 L C 2.303 179.071 176.870 -0.171 0.000 1.149 308 L CA 0.556 55.304 54.840 -0.153 0.000 0.872 308 L CB -0.755 41.292 42.059 -0.019 0.000 0.992 308 L HN 0.310 nan 8.230 nan 0.000 0.447 309 Q N 1.003 120.721 119.800 -0.137 0.000 2.152 309 Q HA -0.297 4.044 4.340 0.001 0.000 0.206 309 Q C 2.032 177.940 176.000 -0.153 0.000 0.985 309 Q CA 2.047 57.783 55.803 -0.113 0.000 0.863 309 Q CB 0.034 28.724 28.738 -0.080 0.000 0.904 309 Q HN 0.566 nan 8.270 nan 0.000 0.422 310 E N -0.550 119.515 120.200 -0.224 0.000 2.077 310 E HA -0.214 4.137 4.350 0.001 0.000 0.193 310 E C 1.784 178.240 176.600 -0.239 0.000 0.989 310 E CA 1.009 57.278 56.400 -0.218 0.000 0.800 310 E CB -0.146 29.376 29.700 -0.296 0.000 0.746 310 E HN 0.482 nan 8.360 nan 0.000 0.452 311 A N 1.005 123.655 122.820 -0.283 0.000 1.898 311 A HA -0.205 4.115 4.320 0.001 0.000 0.216 311 A C 2.135 179.530 177.584 -0.315 0.000 1.181 311 A CA 1.282 53.130 52.037 -0.314 0.000 0.620 311 A CB -0.420 18.410 19.000 -0.284 0.000 0.819 311 A HN 0.263 nan 8.150 nan 0.000 0.442 312 Q N -0.103 119.565 119.800 -0.220 0.000 2.077 312 Q HA -0.157 4.184 4.340 0.001 0.000 0.206 312 Q C 2.331 178.229 176.000 -0.169 0.000 0.989 312 Q CA 1.849 57.553 55.803 -0.165 0.000 0.853 312 Q CB -0.974 27.710 28.738 -0.091 0.000 0.907 312 Q HN 0.501 nan 8.270 nan 0.000 0.418 313 V N 1.104 120.919 119.914 -0.166 0.000 2.343 313 V HA -0.238 3.882 4.120 0.001 0.000 0.247 313 V C 2.371 178.236 176.094 -0.382 0.000 1.051 313 V CA 1.654 63.840 62.300 -0.190 0.000 1.036 313 V CB -0.582 31.153 31.823 -0.147 0.000 0.654 313 V HN 0.335 nan 8.190 nan 0.000 0.451 314 M N -0.684 118.666 119.600 -0.416 0.000 2.358 314 M HA -0.173 4.308 4.480 0.001 0.000 0.264 314 M C 2.135 178.164 176.300 -0.452 0.000 1.064 314 M CA 1.553 56.564 55.300 -0.482 0.000 1.093 314 M CB -0.418 31.931 32.600 -0.417 0.000 1.401 314 M HN 0.286 nan 8.290 nan 0.000 0.440 315 K N 0.187 120.314 120.400 -0.455 0.000 2.103 315 K HA -0.114 4.206 4.320 0.001 0.000 0.204 315 K C 1.730 178.304 176.600 -0.043 0.000 1.052 315 K CA 0.991 57.043 56.287 -0.393 0.000 0.945 315 K CB 0.049 32.324 32.500 -0.376 0.000 0.722 315 K HN 0.065 nan 8.250 nan 0.000 0.443 316 K N 0.403 120.747 120.400 -0.094 0.000 2.365 316 K HA 0.131 4.451 4.320 0.001 0.000 0.197 316 K C 0.265 176.824 176.600 -0.068 0.000 1.042 316 K CA 0.390 56.663 56.287 -0.023 0.000 0.987 316 K CB 0.228 32.737 32.500 0.015 0.000 0.779 316 K HN 0.013 nan 8.250 nan 0.000 0.484 317 L N 1.092 122.204 121.223 -0.184 0.000 2.295 317 L HA 0.490 4.831 4.340 0.001 0.000 0.285 317 L C -0.289 176.577 176.870 -0.006 0.000 1.035 317 L CA -1.007 53.780 54.840 -0.089 0.000 0.806 317 L CB 1.345 43.176 42.059 -0.380 0.000 1.214 317 L HN -0.118 nan 8.230 nan 0.000 0.426 318 R N 3.070 123.607 120.500 0.061 0.000 2.605 318 R HA 0.450 4.791 4.340 0.001 0.000 0.291 318 R C -1.642 174.436 176.300 -0.369 0.000 1.226 318 R CA -0.364 55.691 56.100 -0.074 0.000 0.981 318 R CB 0.414 30.740 30.300 0.043 0.000 1.215 318 R HN 0.693 nan 8.270 nan 0.000 0.428 319 H N 2.744 121.518 119.070 -0.494 0.000 3.079 319 H HA 0.158 4.714 4.556 0.001 0.000 0.356 319 H C -0.122 175.053 175.328 -0.255 0.000 1.221 319 H CA -0.031 55.675 56.048 -0.570 0.000 1.185 319 H CB 1.986 31.110 29.762 -1.064 0.000 1.882 319 H HN 0.784 nan 8.280 nan 0.000 0.543 320 E N 1.905 121.777 120.200 -0.547 0.000 2.267 320 E HA -0.124 4.227 4.350 0.001 0.000 0.197 320 E C 0.068 176.670 176.600 0.004 0.000 0.998 320 E CA 0.818 57.081 56.400 -0.228 0.000 0.830 320 E CB 0.204 29.737 29.700 -0.278 0.000 0.751 320 E HN 0.175 nan 8.360 nan 0.000 0.491 321 K N 0.751 121.325 120.400 0.290 0.000 2.493 321 K HA 0.341 4.661 4.320 0.001 0.000 0.207 321 K C -0.162 176.522 176.600 0.140 0.000 1.033 321 K CA 0.013 56.424 56.287 0.206 0.000 1.161 321 K CB 0.602 33.229 32.500 0.212 0.000 0.873 321 K HN 0.201 nan 8.250 nan 0.000 0.491 322 L N 0.714 122.013 121.223 0.125 0.000 2.386 322 L HA 0.380 4.720 4.340 0.001 0.000 0.271 322 L C -0.054 176.862 176.870 0.077 0.000 0.993 322 L CA -1.296 53.627 54.840 0.139 0.000 0.819 322 L CB 2.365 44.515 42.059 0.151 0.000 1.294 322 L HN -0.321 nan 8.230 nan 0.000 0.414 323 V N 2.236 122.199 119.914 0.083 0.000 2.557 323 V HA -0.084 4.037 4.120 0.001 0.000 0.301 323 V C 0.403 176.478 176.094 -0.032 0.000 1.026 323 V CA 0.199 62.501 62.300 0.002 0.000 1.137 323 V CB 0.798 32.614 31.823 -0.011 0.000 0.917 323 V HN 0.730 nan 8.190 nan 0.000 0.484 324 Q N 4.080 123.836 119.800 -0.072 0.000 2.286 324 Q HA 0.388 4.728 4.340 0.001 0.000 0.257 324 Q C -0.743 175.170 176.000 -0.145 0.000 0.941 324 Q CA -0.314 55.458 55.803 -0.051 0.000 0.912 324 Q CB 1.334 30.122 28.738 0.084 0.000 1.192 324 Q HN 0.661 nan 8.270 nan 0.000 0.410 325 L N 5.015 126.182 121.223 -0.093 0.000 2.380 325 L HA 0.145 4.485 4.340 0.001 0.000 0.273 325 L C -0.549 176.458 176.870 0.228 0.000 1.138 325 L CA 0.576 55.326 54.840 -0.151 0.000 0.832 325 L CB 0.333 42.121 42.059 -0.450 0.000 1.124 325 L HN 0.765 nan 8.230 nan 0.000 0.454 326 Y N 3.845 124.166 120.300 0.035 0.000 2.506 326 Y HA 0.653 5.204 4.550 0.001 0.000 0.287 326 Y C 0.847 176.798 175.900 0.086 0.000 1.147 326 Y CA 0.034 58.192 58.100 0.098 0.000 1.241 326 Y CB -0.245 38.125 38.460 -0.150 0.000 1.279 326 Y HN 0.709 nan 8.280 nan 0.000 0.527 327 A N -0.484 122.375 122.820 0.066 0.000 2.536 327 A HA 0.705 5.025 4.320 0.001 0.000 0.293 327 A C -1.755 175.830 177.584 0.003 0.000 1.119 327 A CA -0.064 52.010 52.037 0.062 0.000 0.654 327 A CB 1.118 19.960 19.000 -0.264 0.000 1.291 327 A HN 0.211 nan 8.150 nan 0.000 0.439 328 V N -2.217 117.733 119.914 0.060 0.000 2.777 328 V HA 0.746 4.867 4.120 0.001 0.000 0.306 328 V C -1.149 174.987 176.094 0.070 0.000 1.112 328 V CA -0.645 61.681 62.300 0.044 0.000 0.917 328 V CB 1.310 33.140 31.823 0.011 0.000 1.018 328 V HN 1.044 nan 8.190 nan 0.000 0.426 329 V N 4.495 124.454 119.914 0.076 0.000 2.217 329 V HA 0.269 4.389 4.120 0.001 0.000 0.264 329 V C 1.282 177.379 176.094 0.005 0.000 1.107 329 V CA 0.533 62.852 62.300 0.031 0.000 0.913 329 V CB 0.770 32.581 31.823 -0.019 0.000 1.153 329 V HN 1.144 nan 8.190 nan 0.000 0.469 330 S N 1.783 117.497 115.700 0.023 0.000 3.305 330 S HA 0.237 4.707 4.470 0.001 0.000 0.248 330 S C 0.046 174.643 174.600 -0.004 0.000 1.288 330 S CA -0.128 58.086 58.200 0.023 0.000 1.249 330 S CB -0.426 62.794 63.200 0.033 0.000 1.116 330 S HN 0.686 nan 8.310 nan 0.000 0.465 331 E N 1.057 121.231 120.200 -0.044 0.000 2.304 331 E HA 0.270 4.620 4.350 0.001 0.000 0.277 331 E C -1.216 175.312 176.600 -0.120 0.000 0.898 331 E CA -0.460 55.902 56.400 -0.065 0.000 0.764 331 E CB 1.406 31.068 29.700 -0.062 0.000 1.216 331 E HN 0.489 nan 8.360 nan 0.000 0.419 332 E N 4.243 124.384 120.200 -0.098 0.000 2.417 332 E HA 0.124 4.475 4.350 0.001 0.000 0.261 332 E C -1.820 174.684 176.600 -0.159 0.000 1.000 332 E CA -1.329 54.996 56.400 -0.124 0.000 0.919 332 E CB 0.144 29.795 29.700 -0.081 0.000 0.955 332 E HN 0.241 nan 8.360 nan 0.000 0.455 333 P HA 0.086 nan 4.420 nan 0.000 0.275 333 P C -0.228 176.805 177.300 -0.444 0.000 1.276 333 P CA -0.190 62.746 63.100 -0.273 0.000 0.782 333 P CB 0.366 31.924 31.700 -0.237 0.000 0.851 334 I N 4.531 124.977 120.570 -0.206 0.000 2.710 334 I HA 0.021 4.191 4.170 0.001 0.000 0.286 334 I C 0.703 176.918 176.117 0.163 0.000 1.181 334 I CA 0.219 61.479 61.300 -0.066 0.000 1.430 334 I CB -0.893 37.149 38.000 0.070 0.000 1.367 334 I HN 0.437 nan 8.210 nan 0.000 0.577 335 Y N 5.356 125.720 120.300 0.107 0.000 2.545 335 Y HA 0.599 5.149 4.550 0.001 0.000 0.348 335 Y C -0.032 175.918 175.900 0.084 0.000 1.002 335 Y CA -1.167 56.994 58.100 0.102 0.000 1.039 335 Y CB 2.836 41.306 38.460 0.017 0.000 1.271 335 Y HN 0.262 nan 8.280 nan 0.000 0.467 336 I N 3.371 124.071 120.570 0.217 0.000 2.500 336 I HA 0.311 4.481 4.170 0.001 0.000 0.286 336 I C -1.222 174.880 176.117 -0.024 0.000 1.063 336 I CA -0.842 60.478 61.300 0.034 0.000 1.062 336 I CB 1.842 39.803 38.000 -0.066 0.000 1.223 336 I HN 0.200 nan 8.210 nan 0.000 0.435 337 V N 4.740 124.607 119.914 -0.079 0.000 2.472 337 V HA 0.693 4.814 4.120 0.001 0.000 0.290 337 V C 0.325 176.322 176.094 -0.161 0.000 1.037 337 V CA -0.300 61.927 62.300 -0.122 0.000 0.908 337 V CB 1.608 33.297 31.823 -0.223 0.000 0.985 337 V HN 0.888 nan 8.190 nan 0.000 0.454 338 T N 0.216 114.631 114.554 -0.230 0.000 2.812 338 T HA 0.560 4.910 4.350 0.001 0.000 0.294 338 T C -0.438 173.816 174.700 -0.745 0.000 1.159 338 T CA -0.853 60.957 62.100 -0.482 0.000 1.008 338 T CB 1.848 70.547 68.868 -0.282 0.000 1.289 338 T HN 0.877 nan 8.240 nan 0.000 0.514 339 E N 0.387 119.952 120.200 -1.057 0.000 2.422 339 E HA 0.107 4.457 4.350 0.001 0.000 0.260 339 E C -1.233 175.298 176.600 -0.116 0.000 1.108 339 E CA -0.708 55.323 56.400 -0.615 0.000 0.943 339 E CB 0.273 29.802 29.700 -0.284 0.000 0.961 339 E HN 0.631 nan 8.360 nan 0.000 0.443 340 Y N 2.760 123.031 120.300 -0.047 0.000 2.326 340 Y HA 0.248 4.799 4.550 0.001 0.000 0.337 340 Y C -0.670 175.230 175.900 0.000 0.000 1.023 340 Y CA -1.162 56.936 58.100 -0.004 0.000 1.143 340 Y CB 1.125 39.617 38.460 0.054 0.000 1.183 340 Y HN 0.447 nan 8.280 nan 0.000 0.485 341 M N 6.253 125.487 119.600 -0.610 0.000 2.055 341 M HA 0.142 4.622 4.480 0.001 0.000 0.346 341 M C 1.242 177.082 176.300 -0.767 0.000 1.074 341 M CA -0.235 54.765 55.300 -0.501 0.000 1.009 341 M CB 0.707 33.136 32.600 -0.285 0.000 1.423 341 M HN 0.878 nan 8.290 nan 0.000 0.410 342 S N 2.814 118.143 115.700 -0.619 0.000 2.402 342 S HA -0.168 4.303 4.470 0.001 0.000 0.233 342 S C 1.168 175.668 174.600 -0.167 0.000 1.030 342 S CA 1.289 59.273 58.200 -0.360 0.000 1.003 342 S CB -0.179 63.003 63.200 -0.030 0.000 0.813 342 S HN 0.682 nan 8.310 nan 0.000 0.477 343 K N 1.486 121.791 120.400 -0.159 0.000 2.437 343 K HA 0.439 4.760 4.320 0.001 0.000 0.205 343 K C 1.075 177.663 176.600 -0.021 0.000 1.026 343 K CA 0.255 56.514 56.287 -0.047 0.000 1.153 343 K CB 0.321 32.769 32.500 -0.087 0.000 0.863 343 K HN 0.518 nan 8.250 nan 0.000 0.502 344 G N 1.357 110.105 108.800 -0.086 0.000 2.692 344 G HA2 -0.327 3.634 3.960 0.001 0.000 0.248 344 G HA3 -0.327 3.634 3.960 0.001 0.000 0.248 344 G C -0.116 174.762 174.900 -0.036 0.000 1.340 344 G CA -0.244 44.831 45.100 -0.043 0.000 0.896 344 G HN 0.392 nan 8.290 nan 0.000 0.570 345 S N -0.773 114.926 115.700 -0.002 0.000 2.579 345 S HA 0.347 4.818 4.470 0.001 0.000 0.275 345 S C 1.572 176.197 174.600 0.041 0.000 1.345 345 S CA 0.399 58.599 58.200 -0.001 0.000 1.031 345 S CB 1.467 64.669 63.200 0.004 0.000 0.892 345 S HN 1.968 nan 8.310 nan 0.000 0.529 346 L N 2.381 123.616 121.223 0.020 0.000 2.083 346 L HA 0.027 4.368 4.340 0.001 0.000 0.209 346 L C 2.069 179.017 176.870 0.131 0.000 1.083 346 L CA 1.626 56.505 54.840 0.067 0.000 0.752 346 L CB -1.162 40.911 42.059 0.022 0.000 0.899 346 L HN 0.845 nan 8.230 nan 0.000 0.433 347 L N -0.289 120.983 121.223 0.081 0.000 2.012 347 L HA -0.215 4.126 4.340 0.001 0.000 0.210 347 L C 2.066 178.991 176.870 0.092 0.000 1.073 347 L CA 2.037 56.926 54.840 0.082 0.000 0.748 347 L CB -1.033 41.054 42.059 0.048 0.000 0.891 347 L HN 0.326 nan 8.230 nan 0.000 0.431 348 D N -1.160 119.293 120.400 0.089 0.000 2.144 348 D HA -0.219 4.421 4.640 0.001 0.000 0.199 348 D C 2.040 178.405 176.300 0.108 0.000 0.984 348 D CA 1.286 55.335 54.000 0.081 0.000 0.834 348 D CB -0.274 40.569 40.800 0.070 0.000 0.955 348 D HN 0.390 nan 8.370 nan 0.000 0.465 349 F N 0.915 120.870 119.950 0.008 0.000 2.146 349 F HA -0.140 4.387 4.527 0.001 0.000 0.298 349 F C 2.012 177.825 175.800 0.022 0.000 1.096 349 F CA 0.691 58.700 58.000 0.014 0.000 1.275 349 F CB -0.065 38.940 39.000 0.008 0.000 1.008 349 F HN -0.139 nan 8.300 nan 0.000 0.480 350 L N 0.999 122.309 121.223 0.146 0.000 2.083 350 L HA -0.192 4.149 4.340 0.001 0.000 0.209 350 L C 2.275 179.134 176.870 -0.018 0.000 1.083 350 L CA 1.901 56.779 54.840 0.064 0.000 0.752 350 L CB -1.001 41.120 42.059 0.104 0.000 0.899 350 L HN 0.251 nan 8.230 nan 0.000 0.433 351 K N -1.779 118.617 120.400 -0.007 0.000 2.374 351 K HA 0.239 4.560 4.320 0.001 0.000 0.196 351 K C 1.010 177.580 176.600 -0.051 0.000 1.023 351 K CA 0.385 56.659 56.287 -0.022 0.000 1.103 351 K CB 0.058 32.562 32.500 0.008 0.000 0.848 351 K HN 0.197 nan 8.250 nan 0.000 0.528 352 G N 1.681 110.430 108.800 -0.086 0.000 2.510 352 G HA2 0.022 3.982 3.960 0.001 0.000 0.280 352 G HA3 0.022 3.982 3.960 0.001 0.000 0.280 352 G C 0.242 175.065 174.900 -0.128 0.000 1.386 352 G CA -0.463 44.579 45.100 -0.097 0.000 1.047 352 G HN 0.138 nan 8.290 nan 0.000 0.527 353 E N -0.757 119.385 120.200 -0.096 0.000 2.147 353 E HA -0.199 4.152 4.350 0.001 0.000 0.199 353 E C 2.520 179.101 176.600 -0.031 0.000 1.005 353 E CA 1.293 57.668 56.400 -0.042 0.000 0.810 353 E CB -0.141 29.558 29.700 -0.002 0.000 0.736 353 E HN 0.253 nan 8.360 nan 0.000 0.460 354 M N -0.209 119.264 119.600 -0.213 0.000 2.296 354 M HA -0.033 4.447 4.480 0.001 0.000 0.265 354 M C 2.384 178.575 176.300 -0.182 0.000 1.064 354 M CA 1.126 56.280 55.300 -0.245 0.000 1.109 354 M CB -1.244 30.837 32.600 -0.865 0.000 1.396 354 M HN 0.208 nan 8.290 nan 0.000 0.430 355 G N 2.068 110.723 108.800 -0.242 0.000 2.505 355 G HA2 -0.281 3.680 3.960 0.001 0.000 0.220 355 G HA3 -0.281 3.680 3.960 0.001 0.000 0.220 355 G C 1.526 176.344 174.900 -0.137 0.000 1.145 355 G CA 1.432 46.443 45.100 -0.149 0.000 0.761 355 G HN 0.660 nan 8.290 nan 0.000 0.571 356 K N -0.647 119.606 120.400 -0.245 0.000 2.362 356 K HA 0.002 4.322 4.320 0.001 0.000 0.200 356 K C 1.640 177.929 176.600 -0.519 0.000 1.046 356 K CA 1.033 57.077 56.287 -0.407 0.000 0.952 356 K CB -0.287 31.875 32.500 -0.563 0.000 0.753 356 K HN 0.483 nan 8.250 nan 0.000 0.466 357 Y N 1.380 121.660 120.300 -0.033 0.000 2.481 357 Y HA 0.270 4.820 4.550 0.001 0.000 0.258 357 Y C 0.720 176.628 175.900 0.013 0.000 1.103 357 Y CA -0.700 57.395 58.100 -0.010 0.000 1.287 357 Y CB 0.355 38.806 38.460 -0.015 0.000 1.108 357 Y HN -0.150 nan 8.280 nan 0.000 0.529 358 L N 2.241 123.529 121.223 0.109 0.000 2.416 358 L HA 0.175 4.515 4.340 0.001 0.000 0.272 358 L C 0.256 177.175 176.870 0.082 0.000 1.161 358 L CA 0.033 54.937 54.840 0.107 0.000 0.845 358 L CB 0.316 42.440 42.059 0.108 0.000 1.119 358 L HN 0.087 nan 8.230 nan 0.000 0.464 359 R N 1.960 122.514 120.500 0.090 0.000 2.939 359 R HA 0.354 4.695 4.340 0.001 0.000 0.254 359 R C 0.960 177.311 176.300 0.085 0.000 1.123 359 R CA -0.980 55.182 56.100 0.103 0.000 1.020 359 R CB 0.971 31.349 30.300 0.130 0.000 1.206 359 R HN 0.572 nan 8.270 nan 0.000 0.491 360 L N 1.525 122.815 121.223 0.111 0.000 2.051 360 L HA -0.197 4.143 4.340 0.001 0.000 0.214 360 L C -0.754 176.154 176.870 0.063 0.000 1.076 360 L CA 2.306 57.195 54.840 0.082 0.000 0.758 360 L CB -1.125 40.981 42.059 0.079 0.000 0.890 360 L HN 0.374 nan 8.230 nan 0.000 0.433 361 P HA -0.192 nan 4.420 nan 0.000 0.215 361 P C 1.324 178.593 177.300 -0.052 0.000 1.153 361 P CA 1.336 64.221 63.100 -0.359 0.000 0.853 361 P CB 0.104 31.489 31.700 -0.524 0.000 0.788 362 Q N -1.086 118.709 119.800 -0.007 0.000 2.123 362 Q HA -0.014 4.326 4.340 0.001 0.000 0.199 362 Q C 2.140 178.178 176.000 0.063 0.000 0.966 362 Q CA 1.134 56.961 55.803 0.040 0.000 0.845 362 Q CB -0.997 27.783 28.738 0.070 0.000 0.907 362 Q HN 0.226 nan 8.270 nan 0.000 0.439 363 L N -0.728 120.534 121.223 0.065 0.000 2.093 363 L HA -0.127 4.214 4.340 0.001 0.000 0.208 363 L C 2.053 178.944 176.870 0.035 0.000 1.085 363 L CA 0.623 55.495 54.840 0.053 0.000 0.755 363 L CB -0.400 41.686 42.059 0.045 0.000 0.904 363 L HN 0.081 nan 8.230 nan 0.000 0.435 364 V N -0.024 119.923 119.914 0.054 0.000 2.548 364 V HA -0.276 3.845 4.120 0.001 0.000 0.249 364 V C 2.115 178.250 176.094 0.069 0.000 1.055 364 V CA 2.018 64.330 62.300 0.019 0.000 1.065 364 V CB -0.364 31.462 31.823 0.005 0.000 0.681 364 V HN 0.501 nan 8.190 nan 0.000 0.462 365 D N -0.356 120.103 120.400 0.098 0.000 2.144 365 D HA -0.189 4.452 4.640 0.001 0.000 0.200 365 D C 2.166 178.506 176.300 0.067 0.000 0.978 365 D CA 1.413 55.463 54.000 0.084 0.000 0.833 365 D CB -0.087 40.754 40.800 0.067 0.000 0.961 365 D HN 0.363 nan 8.370 nan 0.000 0.470 366 M N 0.027 119.660 119.600 0.055 0.000 2.175 366 M HA -0.052 4.428 4.480 0.001 0.000 0.264 366 M C 2.354 178.696 176.300 0.071 0.000 1.063 366 M CA 1.397 56.723 55.300 0.043 0.000 1.119 366 M CB -0.176 32.441 32.600 0.030 0.000 1.377 366 M HN 0.135 nan 8.290 nan 0.000 0.415 367 A N 0.458 123.324 122.820 0.076 0.000 1.930 367 A HA -0.023 4.298 4.320 0.001 0.000 0.217 367 A C 2.380 180.128 177.584 0.274 0.000 1.175 367 A CA 1.801 53.925 52.037 0.144 0.000 0.627 367 A CB -0.881 18.157 19.000 0.063 0.000 0.815 367 A HN 0.483 nan 8.150 nan 0.000 0.443 368 A N -0.599 122.324 122.820 0.171 0.000 1.933 368 A HA -0.218 4.103 4.320 0.001 0.000 0.218 368 A C 2.119 179.778 177.584 0.125 0.000 1.175 368 A CA 1.664 53.788 52.037 0.144 0.000 0.628 368 A CB -0.541 18.517 19.000 0.098 0.000 0.814 368 A HN 0.666 nan 8.150 nan 0.000 0.444 369 Q N -0.588 119.278 119.800 0.109 0.000 2.079 369 Q HA -0.069 4.272 4.340 0.001 0.000 0.200 369 Q C 2.039 178.096 176.000 0.095 0.000 0.974 369 Q CA 1.444 57.301 55.803 0.090 0.000 0.840 369 Q CB -0.288 28.487 28.738 0.062 0.000 0.898 369 Q HN 0.744 nan 8.270 nan 0.000 0.430 370 I N 0.610 121.262 120.570 0.137 0.000 2.252 370 I HA -0.240 3.931 4.170 0.001 0.000 0.245 370 I C 2.431 178.612 176.117 0.108 0.000 1.102 370 I CA 0.848 62.240 61.300 0.152 0.000 1.385 370 I CB -0.425 37.734 38.000 0.264 0.000 1.064 370 I HN 0.145 nan 8.210 nan 0.000 0.414 371 A N -0.058 122.855 122.820 0.155 0.000 1.933 371 A HA -0.248 4.073 4.320 0.001 0.000 0.218 371 A C 2.502 180.049 177.584 -0.061 0.000 1.175 371 A CA 2.241 54.241 52.037 -0.062 0.000 0.628 371 A CB -0.775 18.187 19.000 -0.064 0.000 0.814 371 A HN 0.405 nan 8.150 nan 0.000 0.444 372 S N -0.636 115.067 115.700 0.005 0.000 2.368 372 S HA -0.038 4.432 4.470 0.001 0.000 0.225 372 S C 2.034 176.554 174.600 -0.133 0.000 1.030 372 S CA 1.780 59.986 58.200 0.009 0.000 0.999 372 S CB -0.654 62.607 63.200 0.103 0.000 0.844 372 S HN 0.688 nan 8.310 nan 0.000 0.459 373 G N 0.988 109.708 108.800 -0.133 0.000 2.408 373 G HA2 -0.107 3.854 3.960 0.001 0.000 0.217 373 G HA3 -0.107 3.854 3.960 0.001 0.000 0.217 373 G C 1.412 176.176 174.900 -0.227 0.000 1.150 373 G CA 0.751 45.713 45.100 -0.231 0.000 0.776 373 G HN 0.424 nan 8.290 nan 0.000 0.542 374 M N 1.074 120.463 119.600 -0.353 0.000 2.319 374 M HA 0.221 4.702 4.480 0.001 0.000 0.265 374 M C 2.836 178.801 176.300 -0.558 0.000 1.068 374 M CA 0.639 55.514 55.300 -0.708 0.000 1.118 374 M CB -0.833 30.755 32.600 -1.687 0.000 1.395 374 M HN 0.306 nan 8.290 nan 0.000 0.435 375 A N -1.057 121.605 122.820 -0.263 0.000 1.969 375 A HA -0.193 4.128 4.320 0.001 0.000 0.218 375 A C 2.095 179.663 177.584 -0.027 0.000 1.169 375 A CA 1.062 53.082 52.037 -0.029 0.000 0.635 375 A CB -0.908 18.116 19.000 0.041 0.000 0.810 375 A HN 0.491 nan 8.150 nan 0.000 0.445 376 Y N 0.596 120.754 120.300 -0.236 0.000 2.163 376 Y HA -0.144 4.406 4.550 0.001 0.000 0.288 376 Y C 2.236 178.075 175.900 -0.102 0.000 1.136 376 Y CA 1.871 59.848 58.100 -0.206 0.000 1.147 376 Y CB -0.410 37.758 38.460 -0.487 0.000 0.987 376 Y HN 0.044 nan 8.280 nan 0.000 0.509 377 V N 0.962 120.789 119.914 -0.145 0.000 2.392 377 V HA -0.313 3.808 4.120 0.001 0.000 0.249 377 V C 2.385 178.449 176.094 -0.050 0.000 1.059 377 V CA 2.302 64.532 62.300 -0.116 0.000 1.051 377 V CB -0.724 31.118 31.823 0.032 0.000 0.658 377 V HN 0.514 nan 8.190 nan 0.000 0.455 378 E N 0.157 120.340 120.200 -0.028 0.000 2.051 378 E HA -0.227 4.123 4.350 0.001 0.000 0.192 378 E C 2.500 179.113 176.600 0.021 0.000 0.991 378 E CA 1.230 57.672 56.400 0.069 0.000 0.799 378 E CB -0.056 29.743 29.700 0.166 0.000 0.748 378 E HN 0.515 nan 8.360 nan 0.000 0.449 379 R N -0.371 120.108 120.500 -0.036 0.000 2.096 379 R HA -0.071 4.269 4.340 0.001 0.000 0.235 379 R C 2.150 178.405 176.300 -0.075 0.000 1.127 379 R CA 1.299 57.373 56.100 -0.044 0.000 0.968 379 R CB -0.134 30.141 30.300 -0.042 0.000 0.861 379 R HN 0.308 nan 8.270 nan 0.000 0.440 380 M N 0.325 119.824 119.600 -0.167 0.000 2.659 380 M HA 0.006 4.487 4.480 0.001 0.000 0.243 380 M C -0.196 176.167 176.300 0.105 0.000 1.111 380 M CA 0.747 55.999 55.300 -0.080 0.000 1.070 380 M CB -0.970 31.471 32.600 -0.265 0.000 1.525 380 M HN 0.232 nan 8.290 nan 0.000 0.517 381 N N -0.958 117.777 118.700 0.057 0.000 2.776 381 N HA -0.217 4.524 4.740 0.001 0.000 0.249 381 N C -1.062 174.439 175.510 -0.014 0.000 1.111 381 N CA 0.253 53.315 53.050 0.019 0.000 0.711 381 N CB -1.322 37.137 38.487 -0.046 0.000 1.065 381 N HN 0.293 nan 8.380 nan 0.000 0.556 382 Y N -0.604 119.681 120.300 -0.025 0.000 2.596 382 Y HA 0.759 5.309 4.550 0.001 0.000 0.326 382 Y C 0.679 176.624 175.900 0.075 0.000 1.167 382 Y CA -0.753 57.355 58.100 0.013 0.000 1.246 382 Y CB 1.258 39.716 38.460 -0.004 0.000 1.347 382 Y HN -0.195 nan 8.280 nan 0.000 0.515 383 V N 0.602 120.690 119.914 0.290 0.000 2.789 383 V HA 0.167 4.288 4.120 0.001 0.000 0.311 383 V C 0.290 176.559 176.094 0.292 0.000 1.073 383 V CA -0.747 61.711 62.300 0.264 0.000 0.921 383 V CB 1.705 33.655 31.823 0.213 0.000 1.009 383 V HN 0.891 nan 8.190 nan 0.000 0.426 384 H N 3.521 122.708 119.070 0.196 0.000 2.344 384 H HA 0.132 4.688 4.556 0.001 0.000 0.307 384 H C 1.376 176.769 175.328 0.108 0.000 1.057 384 H CA 1.809 57.927 56.048 0.116 0.000 1.373 384 H CB 0.481 30.246 29.762 0.005 0.000 1.421 384 H HN 0.732 nan 8.280 nan 0.000 0.532 385 R N -0.718 120.027 120.500 0.409 0.000 3.785 385 R HA -0.171 4.169 4.340 0.001 0.000 0.476 385 R C -0.416 176.163 176.300 0.466 0.000 0.905 385 R CA 1.267 57.604 56.100 0.395 0.000 1.412 385 R CB -1.559 28.795 30.300 0.089 0.000 2.077 385 R HN 0.312 nan 8.270 nan 0.000 0.504 386 D N 0.136 120.879 120.400 0.572 0.000 2.914 386 D HA 0.152 4.793 4.640 0.001 0.000 0.349 386 D C -1.079 175.279 176.300 0.097 0.000 1.540 386 D CA -0.437 53.777 54.000 0.356 0.000 0.778 386 D CB 0.424 41.367 40.800 0.239 0.000 1.213 386 D HN 0.058 nan 8.370 nan 0.000 0.451 387 L N 2.562 123.749 121.223 -0.059 0.000 2.433 387 L HA 0.415 4.755 4.340 0.001 0.000 0.275 387 L C -0.016 176.830 176.870 -0.040 0.000 1.128 387 L CA 0.655 55.332 54.840 -0.272 0.000 0.875 387 L CB -0.168 41.835 42.059 -0.094 0.000 1.171 387 L HN 0.248 nan 8.230 nan 0.000 0.463 388 R N 3.768 124.186 120.500 -0.137 0.000 2.728 388 R HA 0.537 4.878 4.340 0.001 0.000 0.274 388 R C -0.028 176.204 176.300 -0.114 0.000 1.032 388 R CA -0.323 55.686 56.100 -0.151 0.000 0.866 388 R CB 0.373 30.252 30.300 -0.702 0.000 1.263 388 R HN 0.391 nan 8.270 nan 0.000 0.475 389 A N 0.993 123.805 122.820 -0.015 0.000 1.986 389 A HA -0.107 4.213 4.320 0.001 0.000 0.220 389 A C 2.018 179.575 177.584 -0.044 0.000 1.171 389 A CA 2.172 54.211 52.037 0.003 0.000 0.640 389 A CB -0.726 18.323 19.000 0.081 0.000 0.811 389 A HN 0.853 nan 8.150 nan 0.000 0.451 390 A N -0.762 121.991 122.820 -0.112 0.000 2.168 390 A HA -0.023 4.297 4.320 0.001 0.000 0.215 390 A C 1.357 178.885 177.584 -0.093 0.000 1.152 390 A CA 1.091 53.067 52.037 -0.101 0.000 0.716 390 A CB -0.242 18.666 19.000 -0.154 0.000 0.794 390 A HN 0.476 nan 8.150 nan 0.000 0.465 391 N N -0.039 118.592 118.700 -0.115 0.000 2.275 391 N HA 0.226 4.966 4.740 0.001 0.000 0.236 391 N C -0.766 174.685 175.510 -0.098 0.000 1.154 391 N CA 0.116 53.106 53.050 -0.100 0.000 0.866 391 N CB 0.742 39.167 38.487 -0.104 0.000 1.093 391 N HN 0.221 nan 8.380 nan 0.000 0.515 392 I N 1.516 122.040 120.570 -0.078 0.000 2.433 392 I HA 0.389 4.560 4.170 0.001 0.000 0.292 392 I C 0.074 176.153 176.117 -0.063 0.000 1.001 392 I CA -0.557 60.704 61.300 -0.066 0.000 1.119 392 I CB 1.939 39.910 38.000 -0.048 0.000 1.289 392 I HN -0.229 nan 8.210 nan 0.000 0.438 393 L N 5.807 126.987 121.223 -0.072 0.000 2.325 393 L HA 0.632 4.973 4.340 0.001 0.000 0.278 393 L C -0.397 176.393 176.870 -0.132 0.000 1.023 393 L CA -0.957 53.825 54.840 -0.096 0.000 0.811 393 L CB 2.216 44.215 42.059 -0.099 0.000 1.249 393 L HN 0.206 nan 8.230 nan 0.000 0.431 394 V N 1.356 121.159 119.914 -0.185 0.000 2.581 394 V HA 0.741 4.861 4.120 0.001 0.000 0.303 394 V C 0.502 176.447 176.094 -0.249 0.000 1.041 394 V CA -0.340 61.797 62.300 -0.272 0.000 0.907 394 V CB 1.516 33.033 31.823 -0.510 0.000 0.994 394 V HN 0.932 nan 8.190 nan 0.000 0.442 395 G N 2.203 110.875 108.800 -0.213 0.000 3.217 395 G HA2 0.611 4.571 3.960 0.001 0.000 0.213 395 G HA3 0.611 4.571 3.960 0.001 0.000 0.213 395 G C -0.822 173.999 174.900 -0.132 0.000 1.294 395 G CA -0.466 44.538 45.100 -0.159 0.000 0.987 395 G HN 0.561 nan 8.290 nan 0.000 0.584 396 E N -0.653 119.506 120.200 -0.068 0.000 2.392 396 E HA 0.253 4.604 4.350 0.001 0.000 0.259 396 E C 0.610 177.187 176.600 -0.038 0.000 1.108 396 E CA 0.391 56.770 56.400 -0.036 0.000 0.916 396 E CB 0.579 30.279 29.700 0.001 0.000 0.989 396 E HN 0.548 nan 8.360 nan 0.000 0.432 397 N N 1.608 120.297 118.700 -0.018 0.000 2.714 397 N HA -0.257 4.483 4.740 0.001 0.000 0.250 397 N C -0.663 174.829 175.510 -0.029 0.000 1.117 397 N CA 1.059 54.102 53.050 -0.012 0.000 0.719 397 N CB -1.301 37.182 38.487 -0.006 0.000 1.081 397 N HN 0.607 nan 8.380 nan 0.000 0.557 398 L N -3.232 117.950 121.223 -0.068 0.000 3.865 398 L HA -0.272 4.068 4.340 0.001 0.000 0.408 398 L C -0.314 176.493 176.870 -0.104 0.000 1.209 398 L CA 0.516 55.289 54.840 -0.112 0.000 0.940 398 L CB -1.870 40.169 42.059 -0.034 0.000 1.971 398 L HN 0.127 nan 8.230 nan 0.000 0.899 399 V N -0.347 119.508 119.914 -0.098 0.000 2.614 399 V HA 0.132 4.252 4.120 0.001 0.000 0.291 399 V C 0.758 176.793 176.094 -0.098 0.000 1.049 399 V CA -0.022 62.235 62.300 -0.071 0.000 1.038 399 V CB 1.416 33.208 31.823 -0.052 0.000 0.980 399 V HN 0.378 nan 8.190 nan 0.000 0.481 400 C N 5.408 124.672 119.300 -0.061 0.000 2.455 400 C HA 0.659 5.120 4.460 0.001 0.000 0.320 400 C C -0.021 174.954 174.990 -0.024 0.000 1.226 400 C CA -1.187 57.794 59.018 -0.061 0.000 1.569 400 C CB 1.088 28.803 27.740 -0.042 0.000 2.200 400 C HN 0.883 nan 8.230 nan 0.000 0.491 401 K N 1.923 122.305 120.400 -0.030 0.000 2.468 401 K HA 0.572 4.893 4.320 0.001 0.000 0.252 401 K C -1.171 175.427 176.600 -0.003 0.000 0.932 401 K CA -0.610 55.677 56.287 0.000 0.000 0.794 401 K CB 2.180 34.679 32.500 -0.002 0.000 1.241 401 K HN 0.409 nan 8.250 nan 0.000 0.428 402 V N 2.110 122.038 119.914 0.023 0.000 2.637 402 V HA 0.366 4.487 4.120 0.001 0.000 0.296 402 V C 0.292 176.395 176.094 0.015 0.000 1.046 402 V CA 0.208 62.501 62.300 -0.012 0.000 1.066 402 V CB 0.870 32.697 31.823 0.006 0.000 0.968 402 V HN 0.984 nan 8.190 nan 0.000 0.483 403 A N 3.078 125.851 122.820 -0.078 0.000 2.524 403 A HA 0.698 5.018 4.320 0.001 0.000 0.289 403 A C -0.044 177.433 177.584 -0.178 0.000 1.248 403 A CA -0.060 51.935 52.037 -0.069 0.000 0.712 403 A CB 1.084 20.060 19.000 -0.039 0.000 1.312 403 A HN 0.877 nan 8.150 nan 0.000 0.441 404 D N -1.439 118.876 120.400 -0.141 0.000 3.187 404 D HA -0.142 4.499 4.640 0.001 0.000 0.244 404 D C -0.914 175.151 176.300 -0.392 0.000 1.114 404 D CA 0.524 54.411 54.000 -0.188 0.000 0.920 404 D CB -0.943 39.786 40.800 -0.118 0.000 0.970 404 D HN 0.436 nan 8.370 nan 0.000 0.418 405 F N 0.092 119.891 119.950 -0.251 0.000 2.663 405 F HA 0.286 4.813 4.527 0.001 0.000 0.299 405 F C 2.338 177.960 175.800 -0.296 0.000 1.143 405 F CA 0.381 58.172 58.000 -0.348 0.000 1.387 405 F CB 0.395 39.233 39.000 -0.271 0.000 1.019 405 F HN 0.327 nan 8.300 nan 0.000 0.523 406 G N 0.159 108.852 108.800 -0.178 0.000 2.475 406 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 406 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 406 G C 1.490 176.305 174.900 -0.141 0.000 1.125 406 G CA 0.823 45.810 45.100 -0.188 0.000 0.755 406 G HN 0.427 nan 8.290 nan 0.000 0.565 407 L N 0.191 121.326 121.223 -0.146 0.000 2.664 407 L HA 0.401 4.741 4.340 0.001 0.000 0.233 407 L C 1.644 178.474 176.870 -0.067 0.000 1.113 407 L CA -0.336 54.449 54.840 -0.093 0.000 0.896 407 L CB 0.062 42.091 42.059 -0.050 0.000 1.163 407 L HN 0.190 nan 8.230 nan 0.000 0.497 408 A N 2.098 124.874 122.820 -0.073 0.000 2.520 408 A HA 0.339 4.659 4.320 0.001 0.000 0.235 408 A C 0.398 178.048 177.584 0.109 0.000 1.065 408 A CA 0.380 52.456 52.037 0.065 0.000 0.764 408 A CB 0.091 19.282 19.000 0.318 0.000 1.002 408 A HN 0.546 nan 8.150 nan 0.000 0.502 409 R N 0.716 121.309 120.500 0.155 0.000 2.734 409 R HA 0.674 5.015 4.340 0.001 0.000 0.271 409 R C -1.776 174.514 176.300 -0.016 0.000 1.021 409 R CA -1.013 55.135 56.100 0.080 0.000 0.893 409 R CB 0.760 31.058 30.300 -0.002 0.000 1.244 409 R HN 0.521 nan 8.270 nan 0.000 0.464 410 L N 2.232 123.314 121.223 -0.236 0.000 2.290 410 L HA 0.330 4.670 4.340 0.001 0.000 0.284 410 L C -0.066 176.657 176.870 -0.245 0.000 1.078 410 L CA -0.766 53.757 54.840 -0.529 0.000 0.815 410 L CB 0.828 42.531 42.059 -0.593 0.000 1.162 410 L HN 0.567 nan 8.230 nan 0.000 0.435 411 I N 4.599 125.050 120.570 -0.198 0.000 2.932 411 I HA -0.043 4.127 4.170 0.001 0.000 0.295 411 I C 0.582 176.652 176.117 -0.079 0.000 1.227 411 I CA 0.822 62.072 61.300 -0.084 0.000 1.429 411 I CB 0.063 38.035 38.000 -0.047 0.000 1.339 411 I HN 0.762 nan 8.210 nan 0.000 0.589 425 P HA 0.072 nan 4.420 nan 0.000 0.257 425 P C 0.903 178.406 177.300 0.337 0.000 1.227 425 P CA 0.129 63.410 63.100 0.302 0.000 0.981 425 P CB 0.543 32.433 31.700 0.316 0.000 1.044 426 I N 3.998 124.693 120.570 0.208 0.000 2.399 426 I HA -0.257 3.914 4.170 0.001 0.000 0.254 426 I C 1.906 178.079 176.117 0.094 0.000 1.146 426 I CA 1.591 62.950 61.300 0.098 0.000 1.412 426 I CB -0.302 37.692 38.000 -0.009 0.000 1.076 426 I HN 0.203 nan 8.210 nan 0.000 0.432 427 K N -0.981 119.514 120.400 0.158 0.000 2.280 427 K HA -0.164 4.157 4.320 0.001 0.000 0.202 427 K C 1.631 178.280 176.600 0.082 0.000 1.047 427 K CA 1.334 57.653 56.287 0.054 0.000 0.942 427 K CB -0.182 32.277 32.500 -0.068 0.000 0.739 427 K HN 0.478 nan 8.250 nan 0.000 0.457 428 W N 0.735 122.181 121.300 0.243 0.000 2.940 428 W HA 0.127 4.787 4.660 0.001 0.000 0.297 428 W C 0.034 176.747 176.519 0.324 0.000 1.149 428 W CA -0.054 57.469 57.345 0.297 0.000 1.564 428 W CB 0.549 30.149 29.460 0.234 0.000 1.010 428 W HN -0.195 nan 8.180 nan 0.000 0.578 429 T N 1.567 116.344 114.554 0.371 0.000 2.845 429 T HA 0.503 4.853 4.350 0.001 0.000 0.288 429 T C 0.338 174.823 174.700 -0.358 0.000 0.980 429 T CA -0.322 61.840 62.100 0.104 0.000 1.071 429 T CB 2.016 70.934 68.868 0.083 0.000 0.941 429 T HN -0.028 nan 8.240 nan 0.000 0.487 430 A N 5.498 127.915 122.820 -0.672 0.000 2.483 430 A HA 0.351 4.672 4.320 0.001 0.000 0.238 430 A C -0.632 176.371 177.584 -0.967 0.000 1.070 430 A CA -1.167 50.015 52.037 -1.425 0.000 0.770 430 A CB -0.067 18.459 19.000 -0.790 0.000 1.008 430 A HN 0.585 nan 8.150 nan 0.000 0.497 431 P HA -0.278 nan 4.420 nan 0.000 0.214 431 P C 1.155 178.128 177.300 -0.546 0.000 1.163 431 P CA 1.890 64.611 63.100 -0.632 0.000 0.889 431 P CB -0.058 31.332 31.700 -0.517 0.000 0.790 432 E N 0.761 120.689 120.200 -0.453 0.000 2.209 432 E HA -0.168 4.183 4.350 0.001 0.000 0.196 432 E C 1.859 178.209 176.600 -0.416 0.000 0.993 432 E CA 1.779 57.989 56.400 -0.316 0.000 0.819 432 E CB -0.992 28.625 29.700 -0.138 0.000 0.745 432 E HN 0.242 nan 8.360 nan 0.000 0.477 433 A N 1.371 123.821 122.820 -0.617 0.000 1.943 433 A HA 0.375 4.696 4.320 0.001 0.000 0.213 433 A C 2.425 179.517 177.584 -0.821 0.000 1.181 433 A CA 1.197 52.634 52.037 -1.000 0.000 0.653 433 A CB -0.340 17.702 19.000 -1.597 0.000 0.833 433 A HN 0.377 nan 8.150 nan 0.000 0.451 434 A N -0.311 122.157 122.820 -0.587 0.000 1.929 434 A HA 0.135 4.455 4.320 0.001 0.000 0.216 434 A C 2.110 179.507 177.584 -0.311 0.000 1.176 434 A CA 1.251 53.084 52.037 -0.341 0.000 0.628 434 A CB -0.404 18.435 19.000 -0.268 0.000 0.816 434 A HN 0.430 nan 8.150 nan 0.000 0.444 435 L N -2.496 118.429 121.223 -0.498 0.000 2.084 435 L HA -0.018 4.323 4.340 0.001 0.000 0.202 435 L C 1.338 177.880 176.870 -0.547 0.000 1.074 435 L CA 0.877 55.318 54.840 -0.667 0.000 0.757 435 L CB -0.260 41.069 42.059 -1.218 0.000 0.918 435 L HN 0.491 nan 8.230 nan 0.000 0.444 436 Y N -0.337 119.889 120.300 -0.123 0.000 2.681 436 Y HA 0.420 4.971 4.550 0.001 0.000 0.267 436 Y C 1.433 177.293 175.900 -0.067 0.000 1.166 436 Y CA -0.659 57.393 58.100 -0.081 0.000 1.209 436 Y CB -0.396 38.016 38.460 -0.080 0.000 1.161 436 Y HN 0.202 nan 8.280 nan 0.000 0.534 437 G N 1.567 110.362 108.800 -0.009 0.000 2.321 437 G HA2 -0.401 3.559 3.960 0.001 0.000 0.287 437 G HA3 -0.401 3.559 3.960 0.001 0.000 0.287 437 G C 0.509 175.469 174.900 0.099 0.000 1.018 437 G CA 0.313 45.469 45.100 0.092 0.000 0.855 437 G HN 0.452 nan 8.290 nan 0.000 0.507 438 R N -0.144 120.295 120.500 -0.100 0.000 3.171 438 R HA 0.520 4.861 4.340 0.001 0.000 0.241 438 R C -0.408 175.795 176.300 -0.162 0.000 1.421 438 R CA -0.656 55.413 56.100 -0.052 0.000 1.444 438 R CB -0.351 29.932 30.300 -0.028 0.000 1.247 438 R HN 0.096 nan 8.270 nan 0.000 0.636 439 F N 2.053 121.963 119.950 -0.067 0.000 2.421 439 F HA 0.268 4.796 4.527 0.001 0.000 0.358 439 F C 0.930 176.734 175.800 0.005 0.000 1.115 439 F CA 0.025 57.995 58.000 -0.050 0.000 1.160 439 F CB 1.442 40.396 39.000 -0.076 0.000 1.123 439 F HN 0.317 nan 8.300 nan 0.000 0.508 440 T N -0.074 114.578 114.554 0.163 0.000 2.838 440 T HA 0.347 4.698 4.350 0.001 0.000 0.292 440 T C 0.585 175.396 174.700 0.185 0.000 1.113 440 T CA -0.723 61.462 62.100 0.143 0.000 1.008 440 T CB 1.235 70.154 68.868 0.084 0.000 1.259 440 T HN 0.360 nan 8.240 nan 0.000 0.520 441 I N 0.633 121.313 120.570 0.183 0.000 2.567 441 I HA -0.018 4.153 4.170 0.001 0.000 0.257 441 I C 1.850 178.114 176.117 0.244 0.000 1.184 441 I CA 1.474 62.930 61.300 0.259 0.000 1.451 441 I CB -0.459 37.688 38.000 0.244 0.000 1.089 441 I HN 0.498 nan 8.210 nan 0.000 0.441 442 K N 0.230 120.717 120.400 0.145 0.000 2.167 442 K HA 0.042 4.363 4.320 0.001 0.000 0.203 442 K C 2.270 178.964 176.600 0.157 0.000 1.052 442 K CA 1.304 57.650 56.287 0.098 0.000 0.956 442 K CB -0.595 31.942 32.500 0.061 0.000 0.735 442 K HN 0.554 nan 8.250 nan 0.000 0.451 443 S N 0.921 116.712 115.700 0.153 0.000 2.428 443 S HA -0.075 4.396 4.470 0.001 0.000 0.230 443 S C 1.407 176.188 174.600 0.301 0.000 1.014 443 S CA 0.846 59.133 58.200 0.144 0.000 0.957 443 S CB -0.025 63.144 63.200 -0.051 0.000 0.784 443 S HN 0.100 nan 8.310 nan 0.000 0.499 444 D N 1.498 122.108 120.400 0.350 0.000 2.183 444 D HA 0.056 4.696 4.640 0.001 0.000 0.203 444 D C 1.996 178.618 176.300 0.536 0.000 0.969 444 D CA 0.561 54.843 54.000 0.469 0.000 0.842 444 D CB -0.243 40.868 40.800 0.518 0.000 0.957 444 D HN 0.303 nan 8.370 nan 0.000 0.484 445 V N 0.916 121.001 119.914 0.285 0.000 2.427 445 V HA -0.173 3.947 4.120 0.001 0.000 0.248 445 V C 2.126 178.351 176.094 0.218 0.000 1.051 445 V CA 1.030 63.294 62.300 -0.059 0.000 1.048 445 V CB -0.355 31.266 31.823 -0.336 0.000 0.666 445 V HN 0.399 nan 8.190 nan 0.000 0.456 446 W N 1.079 122.479 121.300 0.165 0.000 2.358 446 W HA -0.169 4.491 4.660 0.001 0.000 0.303 446 W C 2.384 179.132 176.519 0.382 0.000 1.208 446 W CA 1.923 59.436 57.345 0.280 0.000 1.274 446 W CB -0.502 29.084 29.460 0.211 0.000 1.138 446 W HN 0.329 nan 8.180 nan 0.000 0.515 447 S N 0.714 116.819 115.700 0.676 0.000 2.383 447 S HA -0.199 4.272 4.470 0.001 0.000 0.227 447 S C 1.561 176.450 174.600 0.481 0.000 1.026 447 S CA 1.400 59.968 58.200 0.613 0.000 0.981 447 S CB -1.007 62.514 63.200 0.535 0.000 0.818 447 S HN 0.291 nan 8.310 nan 0.000 0.472 448 F N 2.721 122.855 119.950 0.307 0.000 2.126 448 F HA -0.048 4.480 4.527 0.001 0.000 0.299 448 F C 2.292 178.156 175.800 0.106 0.000 1.096 448 F CA 1.222 59.356 58.000 0.223 0.000 1.255 448 F CB -0.945 38.203 39.000 0.247 0.000 0.997 448 F HN 0.229 nan 8.300 nan 0.000 0.479 449 G N 0.932 109.803 108.800 0.117 0.000 2.440 449 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 449 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 449 G C 1.642 176.631 174.900 0.147 0.000 1.154 449 G CA 1.128 46.120 45.100 -0.181 0.000 0.767 449 G HN 0.342 nan 8.290 nan 0.000 0.552 450 I N 0.670 121.471 120.570 0.385 0.000 2.226 450 I HA -0.055 4.116 4.170 0.001 0.000 0.245 450 I C 2.697 178.882 176.117 0.113 0.000 1.100 450 I CA 0.656 62.082 61.300 0.211 0.000 1.374 450 I CB -1.194 36.843 38.000 0.061 0.000 1.057 450 I HN 0.162 nan 8.210 nan 0.000 0.413 451 L N 0.316 121.618 121.223 0.131 0.000 2.127 451 L HA -0.201 4.139 4.340 0.001 0.000 0.211 451 L C 2.539 179.339 176.870 -0.116 0.000 1.089 451 L CA 1.124 55.997 54.840 0.054 0.000 0.757 451 L CB -0.096 41.935 42.059 -0.047 0.000 0.899 451 L HN 0.179 nan 8.230 nan 0.000 0.434 452 L N -0.759 120.312 121.223 -0.254 0.000 2.191 452 L HA -0.198 4.142 4.340 0.001 0.000 0.212 452 L C 2.633 179.440 176.870 -0.106 0.000 1.103 452 L CA 1.726 56.411 54.840 -0.259 0.000 0.769 452 L CB -0.769 41.088 42.059 -0.337 0.000 0.908 452 L HN 0.481 nan 8.230 nan 0.000 0.438 453 T N -3.975 110.561 114.554 -0.030 0.000 2.942 453 T HA -0.096 4.255 4.350 0.001 0.000 0.265 453 T C 1.552 176.251 174.700 -0.002 0.000 1.062 453 T CA 0.663 62.763 62.100 0.000 0.000 1.139 453 T CB -0.129 68.750 68.868 0.019 0.000 0.883 453 T HN 0.352 nan 8.240 nan 0.000 0.468 454 E N 1.119 121.335 120.200 0.026 0.000 2.077 454 E HA 0.005 4.355 4.350 0.001 0.000 0.193 454 E C 2.198 178.824 176.600 0.045 0.000 0.989 454 E CA 0.990 57.432 56.400 0.071 0.000 0.800 454 E CB -0.332 29.467 29.700 0.166 0.000 0.746 454 E HN 0.458 nan 8.360 nan 0.000 0.452 455 L N 0.801 122.032 121.223 0.013 0.000 2.027 455 L HA -0.148 4.193 4.340 0.001 0.000 0.206 455 L C 2.757 179.633 176.870 0.010 0.000 1.074 455 L CA 1.650 56.495 54.840 0.008 0.000 0.745 455 L CB -0.584 41.456 42.059 -0.033 0.000 0.898 455 L HN 0.288 nan 8.230 nan 0.000 0.433 456 T N -5.200 109.351 114.554 -0.005 0.000 3.118 456 T HA -0.064 4.287 4.350 0.001 0.000 0.260 456 T C 1.352 176.058 174.700 0.010 0.000 1.139 456 T CA 0.996 63.099 62.100 0.005 0.000 1.085 456 T CB -0.428 68.437 68.868 -0.004 0.000 0.934 456 T HN 0.421 nan 8.240 nan 0.000 0.518 457 T N -1.223 113.337 114.554 0.009 0.000 3.129 457 T HA 0.348 4.699 4.350 0.001 0.000 0.267 457 T C 0.421 175.128 174.700 0.012 0.000 1.018 457 T CA -0.669 61.435 62.100 0.006 0.000 0.903 457 T CB -0.402 68.465 68.868 -0.002 0.000 1.067 457 T HN 0.383 nan 8.240 nan 0.000 0.549 458 K N 0.869 121.281 120.400 0.020 0.000 3.167 458 K HA -0.162 4.159 4.320 0.001 0.000 0.272 458 K C 0.959 177.580 176.600 0.035 0.000 1.137 458 K CA 0.388 56.688 56.287 0.021 0.000 0.800 458 K CB -2.070 30.427 32.500 -0.004 0.000 1.253 458 K HN 1.025 nan 8.250 nan 0.000 0.497 459 G N 0.127 108.961 108.800 0.056 0.000 2.143 459 G HA2 -0.300 3.660 3.960 0.001 0.000 0.249 459 G HA3 -0.300 3.660 3.960 0.001 0.000 0.249 459 G C 0.017 174.971 174.900 0.090 0.000 0.981 459 G CA 0.198 45.348 45.100 0.084 0.000 0.665 459 G HN 0.188 nan 8.290 nan 0.000 0.528 460 R N -0.002 120.534 120.500 0.060 0.000 2.643 460 R HA 0.373 4.714 4.340 0.001 0.000 0.270 460 R C 0.936 177.278 176.300 0.070 0.000 1.061 460 R CA -0.467 55.664 56.100 0.052 0.000 1.107 460 R CB 0.458 30.768 30.300 0.017 0.000 0.999 460 R HN 0.194 nan 8.270 nan 0.000 0.460 461 V N 6.161 126.126 119.914 0.085 0.000 2.599 461 V HA 0.037 4.157 4.120 0.001 0.000 0.300 461 V C -1.329 174.734 176.094 -0.052 0.000 1.034 461 V CA -0.790 61.564 62.300 0.090 0.000 1.115 461 V CB 0.511 32.409 31.823 0.125 0.000 0.934 461 V HN 0.683 nan 8.190 nan 0.000 0.485 462 P HA 0.064 nan 4.420 nan 0.000 0.273 462 P C -0.629 176.584 177.300 -0.144 0.000 1.250 462 P CA -0.189 62.710 63.100 -0.335 0.000 0.793 462 P CB 0.116 31.445 31.700 -0.618 0.000 1.011 463 Y N -3.559 116.659 120.300 -0.138 0.000 2.988 463 Y HA -0.165 4.386 4.550 0.001 0.000 0.193 463 Y C -1.709 174.156 175.900 -0.058 0.000 1.388 463 Y CA -0.443 57.616 58.100 -0.070 0.000 0.904 463 Y CB -2.821 35.587 38.460 -0.086 0.000 1.297 463 Y HN 0.367 nan 8.280 nan 0.000 0.432 464 P HA 0.153 nan 4.420 nan 0.000 0.262 464 P C 1.153 178.470 177.300 0.028 0.000 1.182 464 P CA 1.945 65.061 63.100 0.026 0.000 0.761 464 P CB 0.800 32.503 31.700 0.005 0.000 0.795 465 G N 1.956 110.768 108.800 0.021 0.000 2.205 465 G HA2 -0.287 3.674 3.960 0.001 0.000 0.261 465 G HA3 -0.287 3.674 3.960 0.001 0.000 0.261 465 G C 0.107 175.005 174.900 -0.002 0.000 0.980 465 G CA -0.030 45.075 45.100 0.007 0.000 0.632 465 G HN 0.473 nan 8.290 nan 0.000 0.533 466 M N 1.055 120.659 119.600 0.007 0.000 2.318 466 M HA 0.598 5.079 4.480 0.001 0.000 0.347 466 M C 0.876 177.163 176.300 -0.022 0.000 1.175 466 M CA -0.884 54.403 55.300 -0.023 0.000 1.075 466 M CB 2.056 34.633 32.600 -0.037 0.000 1.614 466 M HN 0.387 nan 8.290 nan 0.000 0.456 467 V N 0.120 120.009 119.914 -0.041 0.000 3.134 467 V HA 0.409 4.529 4.120 0.001 0.000 0.313 467 V C 0.882 176.940 176.094 -0.060 0.000 1.069 467 V CA -0.780 61.501 62.300 -0.031 0.000 1.048 467 V CB 0.814 32.622 31.823 -0.025 0.000 1.119 467 V HN 0.862 nan 8.190 nan 0.000 0.461 468 N N 1.072 119.747 118.700 -0.041 0.000 2.036 468 N HA -0.220 4.520 4.740 0.001 0.000 0.195 468 N C 1.704 177.161 175.510 -0.089 0.000 1.037 468 N CA 2.241 55.255 53.050 -0.061 0.000 0.855 468 N CB -0.882 37.595 38.487 -0.017 0.000 1.033 468 N HN 0.815 nan 8.380 nan 0.000 0.423 469 R N 1.545 122.006 120.500 -0.066 0.000 2.091 469 R HA -0.098 4.243 4.340 0.001 0.000 0.238 469 R C 1.962 178.206 176.300 -0.093 0.000 1.136 469 R CA 1.643 57.701 56.100 -0.070 0.000 0.959 469 R CB -0.589 29.682 30.300 -0.049 0.000 0.856 469 R HN 0.472 nan 8.270 nan 0.000 0.437 470 E N -0.778 119.363 120.200 -0.099 0.000 2.106 470 E HA -0.122 4.229 4.350 0.001 0.000 0.192 470 E C 1.662 178.158 176.600 -0.173 0.000 0.984 470 E CA 1.355 57.683 56.400 -0.119 0.000 0.806 470 E CB 0.107 29.742 29.700 -0.107 0.000 0.750 470 E HN 0.228 nan 8.360 nan 0.000 0.458 471 V N 1.135 120.916 119.914 -0.222 0.000 2.358 471 V HA -0.239 3.881 4.120 0.001 0.000 0.246 471 V C 2.409 178.328 176.094 -0.292 0.000 1.047 471 V CA 1.308 63.383 62.300 -0.376 0.000 1.035 471 V CB -0.385 31.109 31.823 -0.548 0.000 0.658 471 V HN 0.324 nan 8.190 nan 0.000 0.452 472 L N -0.212 120.886 121.223 -0.209 0.000 1.976 472 L HA -0.190 4.150 4.340 0.001 0.000 0.209 472 L C 2.494 179.291 176.870 -0.122 0.000 1.071 472 L CA 1.842 56.582 54.840 -0.166 0.000 0.746 472 L CB -0.731 41.246 42.059 -0.137 0.000 0.890 472 L HN 0.337 nan 8.230 nan 0.000 0.432 473 D N -0.693 119.646 120.400 -0.103 0.000 2.104 473 D HA -0.202 4.439 4.640 0.001 0.000 0.194 473 D C 2.309 178.576 176.300 -0.055 0.000 0.994 473 D CA 1.020 54.978 54.000 -0.071 0.000 0.830 473 D CB -0.235 40.525 40.800 -0.066 0.000 0.959 473 D HN 0.266 nan 8.370 nan 0.000 0.452 474 Q N 0.462 120.215 119.800 -0.080 0.000 2.030 474 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 474 Q C 2.651 178.702 176.000 0.086 0.000 0.986 474 Q CA 1.165 56.944 55.803 -0.040 0.000 0.843 474 Q CB -0.772 27.867 28.738 -0.165 0.000 0.904 474 Q HN 0.429 nan 8.270 nan 0.000 0.420 475 V N -1.082 118.863 119.914 0.053 0.000 2.427 475 V HA -0.189 3.932 4.120 0.001 0.000 0.248 475 V C 2.118 178.263 176.094 0.084 0.000 1.051 475 V CA 2.246 64.617 62.300 0.118 0.000 1.048 475 V CB -0.828 31.042 31.823 0.077 0.000 0.666 475 V HN 0.333 nan 8.190 nan 0.000 0.456 476 E N 0.891 121.099 120.200 0.013 0.000 2.160 476 E HA -0.223 4.128 4.350 0.001 0.000 0.195 476 E C 2.102 178.724 176.600 0.037 0.000 0.991 476 E CA 1.222 57.625 56.400 0.005 0.000 0.810 476 E CB -0.097 29.585 29.700 -0.030 0.000 0.742 476 E HN 0.638 nan 8.360 nan 0.000 0.466 477 R N -0.846 119.683 120.500 0.049 0.000 2.325 477 R HA 0.079 4.420 4.340 0.001 0.000 0.214 477 R C 1.097 177.451 176.300 0.090 0.000 0.961 477 R CA 0.536 56.671 56.100 0.058 0.000 1.086 477 R CB 0.463 30.792 30.300 0.048 0.000 1.037 477 R HN 0.366 nan 8.270 nan 0.000 0.493 478 G N 0.721 109.586 108.800 0.108 0.000 2.195 478 G HA2 -0.350 3.610 3.960 0.001 0.000 0.246 478 G HA3 -0.350 3.610 3.960 0.001 0.000 0.246 478 G C 0.019 174.997 174.900 0.130 0.000 0.984 478 G CA -0.026 45.142 45.100 0.113 0.000 0.633 478 G HN 0.460 nan 8.290 nan 0.000 0.525 479 Y N 2.763 123.098 120.300 0.058 0.000 2.702 479 Y HA 0.521 5.072 4.550 0.001 0.000 0.336 479 Y C 0.624 176.573 175.900 0.082 0.000 1.235 479 Y CA 0.125 58.264 58.100 0.063 0.000 1.492 479 Y CB 0.492 38.981 38.460 0.049 0.000 1.308 479 Y HN 0.247 nan 8.280 nan 0.000 0.589 480 R N 6.125 126.098 120.500 -0.879 0.000 2.626 480 R HA 0.284 4.624 4.340 0.001 0.000 0.274 480 R C -0.964 174.858 176.300 -0.797 0.000 1.031 480 R CA -1.034 54.712 56.100 -0.590 0.000 0.898 480 R CB 1.726 31.943 30.300 -0.137 0.000 1.222 480 R HN 0.864 nan 8.270 nan 0.000 0.455 481 M N 4.281 123.539 119.600 -0.569 0.000 2.250 481 M HA 0.084 4.565 4.480 0.001 0.000 0.337 481 M C -1.604 174.685 176.300 -0.018 0.000 1.161 481 M CA -0.536 54.577 55.300 -0.311 0.000 1.088 481 M CB 0.176 32.548 32.600 -0.379 0.000 1.639 481 M HN 0.193 nan 8.290 nan 0.000 0.447 482 P HA 0.073 nan 4.420 nan 0.000 0.276 482 P C -0.727 176.318 177.300 -0.425 0.000 1.261 482 P CA -0.687 62.291 63.100 -0.205 0.000 0.800 482 P CB 0.602 32.228 31.700 -0.123 0.000 1.066 483 C N 2.349 121.156 119.300 -0.822 0.000 2.638 483 C HA 0.166 4.626 4.460 0.001 0.000 0.410 483 C C -1.863 172.990 174.990 -0.227 0.000 1.404 483 C CA -0.844 57.792 59.018 -0.637 0.000 1.651 483 C CB -1.748 25.712 27.740 -0.466 0.000 2.495 483 C HN 0.415 nan 8.230 nan 0.000 0.606 484 P HA 0.227 nan 4.420 nan 0.000 0.270 484 P C -2.527 174.751 177.300 -0.037 0.000 1.223 484 P CA -0.664 62.404 63.100 -0.053 0.000 0.785 484 P CB -0.105 31.583 31.700 -0.020 0.000 0.923 485 P HA -0.010 nan 4.420 nan 0.000 0.264 485 P C 0.039 177.346 177.300 0.012 0.000 1.193 485 P CA 0.662 63.757 63.100 -0.009 0.000 0.763 485 P CB 0.020 31.715 31.700 -0.008 0.000 0.810 486 E N -1.485 118.728 120.200 0.022 0.000 3.916 486 E HA -0.260 4.091 4.350 0.001 0.000 0.331 486 E C 0.004 176.654 176.600 0.084 0.000 0.729 486 E CA 0.397 56.828 56.400 0.052 0.000 1.222 486 E CB -1.773 27.961 29.700 0.057 0.000 1.633 486 E HN 0.489 nan 8.360 nan 0.000 0.437 487 C N 2.709 122.045 119.300 0.060 0.000 2.394 487 C HA 0.333 4.793 4.460 0.001 0.000 0.362 487 C C -1.830 173.216 174.990 0.093 0.000 1.268 487 C CA -1.890 57.175 59.018 0.077 0.000 1.828 487 C CB -0.098 27.666 27.740 0.041 0.000 2.442 487 C HN 0.124 nan 8.230 nan 0.000 0.549 488 P HA 0.040 nan 4.420 nan 0.000 0.266 488 P C 0.323 177.707 177.300 0.141 0.000 1.195 488 P CA 0.655 63.849 63.100 0.155 0.000 0.768 488 P CB 0.615 32.451 31.700 0.228 0.000 0.838 489 E N 2.590 122.860 120.200 0.117 0.000 2.204 489 E HA -0.168 4.183 4.350 0.001 0.000 0.195 489 E C 1.800 178.484 176.600 0.139 0.000 0.990 489 E CA 1.836 58.312 56.400 0.127 0.000 0.821 489 E CB -0.656 29.100 29.700 0.093 0.000 0.750 489 E HN 0.491 nan 8.360 nan 0.000 0.477 490 S N -0.500 115.295 115.700 0.158 0.000 2.423 490 S HA -0.144 4.326 4.470 0.001 0.000 0.231 490 S C 1.871 176.623 174.600 0.253 0.000 1.014 490 S CA 0.988 59.312 58.200 0.206 0.000 0.965 490 S CB -0.321 63.015 63.200 0.226 0.000 0.785 490 S HN 0.301 nan 8.310 nan 0.000 0.495 491 L N 1.403 122.758 121.223 0.219 0.000 2.209 491 L HA 0.153 4.493 4.340 0.001 0.000 0.207 491 L C 2.404 179.254 176.870 -0.034 0.000 1.094 491 L CA 1.635 56.522 54.840 0.079 0.000 0.790 491 L CB -0.921 41.130 42.059 -0.012 0.000 0.932 491 L HN 0.524 nan 8.230 nan 0.000 0.447 492 H N -1.156 117.868 119.070 -0.075 0.000 2.462 492 H HA -0.100 4.457 4.556 0.001 0.000 0.292 492 H C 1.101 176.305 175.328 -0.205 0.000 1.049 492 H CA 1.299 57.259 56.048 -0.145 0.000 1.334 492 H CB 0.402 30.120 29.762 -0.074 0.000 1.404 492 H HN 0.365 nan 8.280 nan 0.000 0.544 493 D N 0.800 121.061 120.400 -0.231 0.000 2.149 493 D HA -0.121 4.519 4.640 0.001 0.000 0.201 493 D C 2.333 178.409 176.300 -0.372 0.000 0.972 493 D CA 0.316 54.146 54.000 -0.284 0.000 0.835 493 D CB -0.103 40.633 40.800 -0.107 0.000 0.966 493 D HN 0.321 nan 8.370 nan 0.000 0.476 494 L N 0.465 121.475 121.223 -0.354 0.000 2.046 494 L HA -0.109 4.231 4.340 0.001 0.000 0.208 494 L C 2.316 178.844 176.870 -0.570 0.000 1.077 494 L CA 1.319 55.888 54.840 -0.452 0.000 0.747 494 L CB -0.330 41.448 42.059 -0.469 0.000 0.896 494 L HN -0.053 nan 8.230 nan 0.000 0.432 495 M N -1.844 117.328 119.600 -0.714 0.000 2.065 495 M HA -0.317 4.164 4.480 0.001 0.000 0.259 495 M C 2.407 177.764 176.300 -1.571 0.000 1.069 495 M CA 2.183 56.728 55.300 -1.258 0.000 1.110 495 M CB -0.904 30.898 32.600 -1.329 0.000 1.328 495 M HN 0.363 nan 8.290 nan 0.000 0.405 496 C N 0.334 118.982 119.300 -1.086 0.000 2.411 496 C HA -0.165 4.295 4.460 0.001 0.000 0.279 496 C C 2.662 177.390 174.990 -0.437 0.000 1.288 496 C CA 0.919 59.566 59.018 -0.620 0.000 1.764 496 C CB -1.304 26.168 27.740 -0.447 0.000 1.974 496 C HN 0.572 nan 8.230 nan 0.000 0.498 497 Q N -1.058 118.471 119.800 -0.452 0.000 2.172 497 Q HA -0.135 4.206 4.340 0.001 0.000 0.200 497 Q C 2.233 178.046 176.000 -0.312 0.000 0.964 497 Q CA 1.423 57.037 55.803 -0.316 0.000 0.855 497 Q CB -0.234 28.323 28.738 -0.302 0.000 0.918 497 Q HN 0.713 nan 8.270 nan 0.000 0.444 498 C N -0.435 118.577 119.300 -0.479 0.000 2.448 498 C HA -0.055 4.405 4.460 0.001 0.000 0.280 498 C C 1.107 175.917 174.990 -0.300 0.000 1.398 498 C CA -0.104 58.676 59.018 -0.397 0.000 1.774 498 C CB -0.677 26.765 27.740 -0.496 0.000 1.888 498 C HN 0.611 nan 8.230 nan 0.000 0.519 499 W N 1.286 122.294 121.300 -0.486 0.000 3.151 499 W HA 0.360 5.021 4.660 0.001 0.000 0.424 499 W C 0.622 177.016 176.519 -0.208 0.000 1.012 499 W CA -1.059 55.783 57.345 -0.838 0.000 2.018 499 W CB -1.110 27.704 29.460 -1.077 0.000 1.087 499 W HN 0.272 nan 8.180 nan 0.000 0.740 500 R N 1.033 121.614 120.500 0.135 0.000 2.489 500 R HA 0.047 4.388 4.340 0.001 0.000 0.287 500 R C 1.529 178.000 176.300 0.286 0.000 1.053 500 R CA 0.179 56.371 56.100 0.153 0.000 1.036 500 R CB 1.019 31.348 30.300 0.048 0.000 0.966 500 R HN 0.047 nan 8.270 nan 0.000 0.432 501 K N 0.855 121.395 120.400 0.233 0.000 2.113 501 K HA -0.182 4.138 4.320 0.001 0.000 0.208 501 K C 0.548 177.224 176.600 0.127 0.000 1.047 501 K CA 1.187 57.591 56.287 0.196 0.000 0.928 501 K CB -0.001 32.572 32.500 0.121 0.000 0.716 501 K HN 0.538 nan 8.250 nan 0.000 0.446 502 D N 0.183 120.640 120.400 0.095 0.000 2.339 502 D HA 0.071 4.712 4.640 0.001 0.000 0.241 502 D C -2.000 174.337 176.300 0.062 0.000 1.183 502 D CA -2.323 51.712 54.000 0.058 0.000 0.859 502 D CB 1.504 42.323 40.800 0.032 0.000 1.067 502 D HN -0.183 nan 8.370 nan 0.000 0.484 503 P HA -0.190 nan 4.420 nan 0.000 0.217 503 P C 0.934 178.252 177.300 0.030 0.000 1.162 503 P CA 1.098 64.229 63.100 0.051 0.000 0.901 503 P CB 0.373 32.088 31.700 0.024 0.000 0.793 504 E N -0.886 119.322 120.200 0.012 0.000 2.409 504 E HA -0.160 4.191 4.350 0.001 0.000 0.198 504 E C 1.701 178.287 176.600 -0.024 0.000 1.024 504 E CA 0.663 57.059 56.400 -0.007 0.000 0.861 504 E CB -0.474 29.221 29.700 -0.008 0.000 0.788 504 E HN 0.458 nan 8.360 nan 0.000 0.521 505 E N 0.120 120.311 120.200 -0.015 0.000 2.481 505 E HA -0.018 4.333 4.350 0.001 0.000 0.195 505 E C 0.099 176.660 176.600 -0.064 0.000 1.047 505 E CA -0.086 56.292 56.400 -0.037 0.000 0.867 505 E CB 0.322 30.013 29.700 -0.016 0.000 0.858 505 E HN -0.061 nan 8.360 nan 0.000 0.513 506 R N 1.653 122.124 120.500 -0.049 0.000 2.410 506 R HA 0.208 4.548 4.340 0.001 0.000 0.288 506 R C -2.248 173.965 176.300 -0.144 0.000 1.051 506 R CA -1.739 54.310 56.100 -0.085 0.000 1.021 506 R CB 0.705 30.991 30.300 -0.023 0.000 1.032 506 R HN 0.082 nan 8.270 nan 0.000 0.481 507 P HA 0.010 nan 4.420 nan 0.000 0.272 507 P C -0.600 176.572 177.300 -0.214 0.000 1.240 507 P CA -0.314 62.647 63.100 -0.232 0.000 0.791 507 P CB 0.679 32.233 31.700 -0.245 0.000 0.978 508 T N -2.427 112.045 114.554 -0.138 0.000 2.902 508 T HA 0.285 4.636 4.350 0.001 0.000 0.280 508 T C 0.994 175.604 174.700 -0.150 0.000 0.992 508 T CA -0.322 61.707 62.100 -0.119 0.000 1.015 508 T CB 0.058 68.927 68.868 0.003 0.000 1.044 508 T HN 0.111 nan 8.240 nan 0.000 0.520 509 F N -0.002 119.914 119.950 -0.057 0.000 2.407 509 F HA 0.114 4.641 4.527 0.001 0.000 0.299 509 F C 2.565 178.316 175.800 -0.082 0.000 1.097 509 F CA 1.053 58.967 58.000 -0.143 0.000 1.422 509 F CB -0.404 38.506 39.000 -0.150 0.000 1.067 509 F HN 0.837 nan 8.300 nan 0.000 0.539 510 E N -0.487 119.804 120.200 0.151 0.000 2.051 510 E HA -0.294 4.056 4.350 0.001 0.000 0.192 510 E C 2.207 178.873 176.600 0.109 0.000 0.991 510 E CA 1.381 57.851 56.400 0.117 0.000 0.799 510 E CB -0.416 29.350 29.700 0.109 0.000 0.748 510 E HN 0.499 nan 8.360 nan 0.000 0.449 511 Y N 1.203 121.499 120.300 -0.006 0.000 2.163 511 Y HA -0.167 4.383 4.550 0.001 0.000 0.288 511 Y C 1.989 177.898 175.900 0.016 0.000 1.136 511 Y CA 1.638 59.735 58.100 -0.004 0.000 1.147 511 Y CB -0.332 38.094 38.460 -0.058 0.000 0.987 511 Y HN 0.016 nan 8.280 nan 0.000 0.509 512 L N 0.378 121.555 121.223 -0.076 0.000 2.043 512 L HA -0.305 4.035 4.340 0.001 0.000 0.212 512 L C 2.766 179.598 176.870 -0.063 0.000 1.075 512 L CA 2.089 56.835 54.840 -0.157 0.000 0.752 512 L CB -0.771 41.124 42.059 -0.272 0.000 0.891 512 L HN 0.354 nan 8.230 nan 0.000 0.432 513 Q N -0.097 119.688 119.800 -0.025 0.000 2.050 513 Q HA -0.240 4.101 4.340 0.001 0.000 0.202 513 Q C 2.270 178.279 176.000 0.015 0.000 0.980 513 Q CA 1.877 57.692 55.803 0.021 0.000 0.840 513 Q CB -0.081 28.682 28.738 0.041 0.000 0.898 513 Q HN 0.533 nan 8.270 nan 0.000 0.424 514 A N 0.083 122.894 122.820 -0.015 0.000 1.930 514 A HA -0.153 4.167 4.320 0.001 0.000 0.217 514 A C 1.819 179.370 177.584 -0.055 0.000 1.175 514 A CA 1.055 53.077 52.037 -0.025 0.000 0.627 514 A CB -0.867 18.122 19.000 -0.018 0.000 0.815 514 A HN 0.613 nan 8.150 nan 0.000 0.443 515 F N 0.647 120.412 119.950 -0.308 0.000 2.134 515 F HA -0.124 4.403 4.527 0.001 0.000 0.299 515 F C 1.826 177.559 175.800 -0.112 0.000 1.097 515 F CA 1.760 59.577 58.000 -0.306 0.000 1.264 515 F CB -0.153 38.498 39.000 -0.582 0.000 1.001 515 F HN 0.136 nan 8.300 nan 0.000 0.479 516 L N -0.210 121.069 121.223 0.093 0.000 2.109 516 L HA -0.122 4.218 4.340 0.001 0.000 0.207 516 L C 2.324 179.194 176.870 -0.001 0.000 1.086 516 L CA 1.283 56.138 54.840 0.025 0.000 0.760 516 L CB -0.754 41.368 42.059 0.105 0.000 0.910 516 L HN 0.131 nan 8.230 nan 0.000 0.437 517 E N 0.175 120.384 120.200 0.014 0.000 2.106 517 E HA -0.199 4.151 4.350 0.001 0.000 0.192 517 E C 1.021 177.630 176.600 0.016 0.000 0.984 517 E CA 1.190 57.609 56.400 0.032 0.000 0.806 517 E CB 0.083 29.801 29.700 0.030 0.000 0.750 517 E HN 0.427 nan 8.360 nan 0.000 0.458 518 D N -0.895 119.474 120.400 -0.051 0.000 2.349 518 D HA -0.038 4.603 4.640 0.001 0.000 0.214 518 D C 1.022 177.221 176.300 -0.170 0.000 1.063 518 D CA -0.011 53.938 54.000 -0.085 0.000 0.847 518 D CB -0.071 40.663 40.800 -0.110 0.000 0.933 518 D HN 0.141 nan 8.370 nan 0.000 0.513 519 Y N 0.729 120.784 120.300 -0.409 0.000 2.062 519 Y HA -0.324 4.226 4.550 0.001 0.000 0.276 519 Y C 1.427 176.965 175.900 -0.603 0.000 1.189 519 Y CA 1.749 59.449 58.100 -0.667 0.000 1.130 519 Y CB -0.486 37.481 38.460 -0.821 0.000 0.959 519 Y HN -0.037 nan 8.280 nan 0.000 0.499 520 F N -1.448 118.417 119.950 -0.142 0.000 2.802 520 F HA -0.050 4.477 4.527 0.001 0.000 0.300 520 F C 1.995 177.705 175.800 -0.149 0.000 1.168 520 F CA 1.195 59.091 58.000 -0.173 0.000 1.433 520 F CB -0.121 38.843 39.000 -0.061 0.000 1.115 520 F HN -0.022 nan 8.300 nan 0.000 0.582 521 T N -2.557 111.963 114.554 -0.057 0.000 3.085 521 T HA -0.003 4.347 4.350 0.001 0.000 0.241 521 T C 1.969 176.598 174.700 -0.118 0.000 0.988 521 T CA 0.751 62.822 62.100 -0.049 0.000 1.117 521 T CB 0.063 68.919 68.868 -0.019 0.000 0.978 521 T HN -0.003 nan 8.240 nan 0.000 0.454 522 S N 1.019 116.607 115.700 -0.186 0.000 2.478 522 S HA 0.055 4.525 4.470 0.001 0.000 0.222 522 S C 1.866 176.312 174.600 -0.257 0.000 1.008 522 S CA 0.704 58.790 58.200 -0.190 0.000 0.928 522 S CB 0.034 63.129 63.200 -0.175 0.000 0.781 522 S HN 0.459 nan 8.310 nan 0.000 0.518 523 T N 0.081 114.366 114.554 -0.447 0.000 3.058 523 T HA 0.223 4.574 4.350 0.001 0.000 0.247 523 T C 0.436 174.824 174.700 -0.519 0.000 0.987 523 T CA 0.135 61.933 62.100 -0.503 0.000 1.062 523 T CB 0.230 68.645 68.868 -0.755 0.000 1.048 523 T HN 0.042 nan 8.240 nan 0.000 0.468 524 E N 1.435 121.207 120.200 -0.713 0.000 3.786 524 E HA 0.334 4.684 4.350 0.001 0.000 0.215 524 E C -2.258 174.255 176.600 -0.146 0.000 1.188 524 E CA -2.375 53.759 56.400 -0.442 0.000 1.248 524 E CB 0.928 30.232 29.700 -0.659 0.000 1.260 524 E HN 0.099 nan 8.360 nan 0.000 0.426 525 P HA -0.166 nan 4.420 nan 0.000 0.220 525 P C 0.387 177.724 177.300 0.061 0.000 1.148 525 P CA 1.029 64.129 63.100 0.000 0.000 0.803 525 P CB 0.149 31.831 31.700 -0.030 0.000 0.782 526 Q N -1.718 118.115 119.800 0.056 0.000 2.225 526 Q HA 0.085 4.426 4.340 0.001 0.000 0.259 526 Q C -0.321 175.735 176.000 0.094 0.000 0.872 526 Q CA -0.832 55.006 55.803 0.058 0.000 1.042 526 Q CB -0.640 28.110 28.738 0.020 0.000 1.142 526 Q HN 0.168 nan 8.270 nan 0.000 0.463 527 Y N 1.819 122.165 120.300 0.076 0.000 2.610 527 Y HA 0.095 4.645 4.550 0.001 0.000 0.332 527 Y C -0.549 175.404 175.900 0.088 0.000 1.201 527 Y CA 0.352 58.532 58.100 0.133 0.000 1.465 527 Y CB 0.780 39.437 38.460 0.328 0.000 1.283 527 Y HN 0.273 nan 8.280 nan 0.000 0.563 528 Q N 7.564 126.866 119.800 -0.831 0.000 2.304 528 Q HA 0.487 4.828 4.340 0.001 0.000 0.270 528 Q C -2.774 172.688 176.000 -0.896 0.000 1.035 528 Q CA -2.367 53.029 55.803 -0.679 0.000 0.781 528 Q CB 1.848 30.415 28.738 -0.286 0.000 1.261 528 Q HN 0.498 nan 8.270 nan 0.000 0.444 529 P HA 0.170 nan 4.420 nan 0.000 0.265 529 P C -0.554 176.660 177.300 -0.142 0.000 1.193 529 P CA 0.160 63.097 63.100 -0.272 0.000 0.765 529 P CB 0.871 32.521 31.700 -0.082 0.000 0.823 530 G N 1.080 109.861 108.800 -0.032 0.000 2.938 530 G HA2 0.187 4.147 3.960 0.001 0.000 0.258 530 G HA3 0.187 4.147 3.960 0.001 0.000 0.258 530 G C 0.467 175.372 174.900 0.009 0.000 1.356 530 G CA -0.379 44.714 45.100 -0.010 0.000 1.052 530 G HN 0.471 nan 8.290 nan 0.000 0.550 531 E N -0.949 119.255 120.200 0.006 0.000 2.158 531 E HA -0.040 4.311 4.350 0.001 0.000 0.191 531 E C 1.324 177.925 176.600 0.001 0.000 0.982 531 E CA 0.945 57.345 56.400 0.000 0.000 0.823 531 E CB 0.151 29.847 29.700 -0.007 0.000 0.766 531 E HN 0.418 nan 8.360 nan 0.000 0.468 532 N N -1.017 117.691 118.700 0.014 0.000 2.360 532 N HA 0.179 4.919 4.740 0.001 0.000 0.211 532 N C 0.051 175.589 175.510 0.046 0.000 1.147 532 N CA 0.165 53.222 53.050 0.011 0.000 0.866 532 N CB 1.293 39.780 38.487 0.000 0.000 1.206 532 N HN 0.051 nan 8.380 nan 0.000 0.478 533 L N 0.000 121.274 121.223 0.085 0.000 2.949 533 L HA 0.000 4.341 4.340 0.001 0.000 0.249 533 L CA 0.000 54.930 54.840 0.150 0.000 0.813 533 L CB 0.000 42.147 42.059 0.146 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502