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 3f6x_1_D DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG CFGEVWMGTW NGTTRVAIKT LKPGTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEEPIYI VTEYMSKGSL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE LARLIEXXXX XXXXXXKFPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.645 176.600 0.074 0.000 0.988 257 K CA 0.000 56.328 56.287 0.068 0.000 0.838 257 K CB 0.000 32.535 32.500 0.059 0.000 1.064 258 D N -0.603 119.858 120.400 0.101 0.000 2.654 258 D HA 0.393 5.033 4.640 -0.001 0.000 0.255 258 D C 0.200 176.518 176.300 0.029 0.000 1.101 258 D CA -0.547 53.508 54.000 0.092 0.000 1.116 258 D CB 1.597 42.545 40.800 0.247 0.000 1.348 258 D HN 0.541 nan 8.370 nan 0.000 0.609 259 A N -0.658 122.093 122.820 -0.116 0.000 2.208 259 A HA 0.026 4.345 4.320 -0.001 0.000 0.209 259 A C 1.455 178.963 177.584 -0.128 0.000 1.161 259 A CA 0.188 52.122 52.037 -0.172 0.000 0.782 259 A CB -0.537 18.273 19.000 -0.317 0.000 0.816 259 A HN 0.597 nan 8.150 nan 0.000 0.477 260 W N 0.238 121.571 121.300 0.054 0.000 2.443 260 W HA 0.108 4.767 4.660 -0.001 0.000 0.296 260 W C 0.974 177.521 176.519 0.047 0.000 1.202 260 W CA 0.255 57.628 57.345 0.047 0.000 1.312 260 W CB 0.062 29.534 29.460 0.019 0.000 1.120 260 W HN 0.245 nan 8.180 nan 0.000 0.536 261 E N 2.107 122.470 120.200 0.272 0.000 2.529 261 E HA 0.067 4.417 4.350 -0.001 0.000 0.259 261 E C -0.253 176.446 176.600 0.165 0.000 0.966 261 E CA 0.404 56.911 56.400 0.179 0.000 0.937 261 E CB -0.059 29.722 29.700 0.135 0.000 0.923 261 E HN 0.271 nan 8.360 nan 0.000 0.468 262 I N 0.991 121.651 120.570 0.150 0.000 3.145 262 I HA 0.698 4.867 4.170 -0.001 0.000 0.313 262 I C -2.372 173.817 176.117 0.119 0.000 1.122 262 I CA -2.796 58.610 61.300 0.177 0.000 0.987 262 I CB 2.369 40.541 38.000 0.285 0.000 1.236 262 I HN 0.329 nan 8.210 nan 0.000 0.453 263 P HA 0.312 nan 4.420 nan 0.000 0.279 263 P C -0.251 177.068 177.300 0.032 0.000 1.239 263 P CA -0.337 62.801 63.100 0.064 0.000 0.789 263 P CB 1.492 33.226 31.700 0.056 0.000 0.933 264 R N 1.705 122.195 120.500 -0.017 0.000 2.127 264 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 264 R C 1.950 178.199 176.300 -0.085 0.000 1.134 264 R CA 1.473 57.517 56.100 -0.093 0.000 0.975 264 R CB -0.171 30.072 30.300 -0.095 0.000 0.865 264 R HN 0.629 nan 8.270 nan 0.000 0.447 265 E N 0.817 120.996 120.200 -0.034 0.000 2.418 265 E HA -0.100 4.250 4.350 -0.001 0.000 0.197 265 E C 1.247 177.845 176.600 -0.003 0.000 1.026 265 E CA 1.344 57.728 56.400 -0.027 0.000 0.862 265 E CB -0.010 29.680 29.700 -0.016 0.000 0.799 265 E HN 0.297 nan 8.360 nan 0.000 0.518 266 S N 0.285 116.009 115.700 0.040 0.000 2.562 266 S HA 0.131 4.601 4.470 -0.001 0.000 0.221 266 S C 0.962 175.667 174.600 0.174 0.000 0.975 266 S CA -0.284 57.981 58.200 0.109 0.000 0.918 266 S CB -0.235 63.080 63.200 0.191 0.000 0.772 266 S HN 0.145 nan 8.310 nan 0.000 0.531 267 L N 2.086 123.344 121.223 0.059 0.000 2.280 267 L HA 0.535 4.875 4.340 -0.001 0.000 0.287 267 L C 0.092 176.929 176.870 -0.055 0.000 1.023 267 L CA -0.490 54.355 54.840 0.008 0.000 0.819 267 L CB 1.514 43.489 42.059 -0.139 0.000 1.212 267 L HN 0.124 nan 8.230 nan 0.000 0.420 268 R N 4.804 125.300 120.500 -0.008 0.000 2.337 268 R HA 0.497 4.837 4.340 -0.001 0.000 0.319 268 R C -1.136 175.150 176.300 -0.024 0.000 0.954 268 R CA -0.633 55.448 56.100 -0.032 0.000 0.840 268 R CB 0.940 31.240 30.300 0.001 0.000 1.164 268 R HN 0.580 nan 8.270 nan 0.000 0.472 269 L N 5.235 126.397 121.223 -0.102 0.000 2.278 269 L HA 0.230 4.569 4.340 -0.001 0.000 0.287 269 L C 0.730 177.650 176.870 0.083 0.000 1.072 269 L CA 0.007 54.800 54.840 -0.080 0.000 0.819 269 L CB 1.351 43.063 42.059 -0.579 0.000 1.176 269 L HN 0.769 nan 8.230 nan 0.000 0.435 270 E N 2.287 122.647 120.200 0.268 0.000 2.206 270 E HA 0.139 4.489 4.350 -0.001 0.000 0.195 270 E C -0.328 176.503 176.600 0.386 0.000 0.935 270 E CA 0.327 56.886 56.400 0.264 0.000 0.875 270 E CB 0.813 30.590 29.700 0.127 0.000 0.841 270 E HN 0.379 nan 8.360 nan 0.000 0.477 271 V N 2.218 122.350 119.914 0.363 0.000 2.577 271 V HA 0.165 4.284 4.120 -0.001 0.000 0.303 271 V C -0.526 175.408 176.094 -0.266 0.000 1.042 271 V CA -1.116 61.225 62.300 0.068 0.000 0.872 271 V CB 1.876 33.706 31.823 0.012 0.000 0.998 271 V HN 0.069 nan 8.190 nan 0.000 0.423 272 K N 4.159 123.967 120.400 -0.986 0.000 2.349 272 K HA 0.374 4.694 4.320 -0.001 0.000 0.289 272 K C 0.205 176.471 176.600 -0.556 0.000 1.064 272 K CA -0.239 55.209 56.287 -1.399 0.000 0.947 272 K CB 0.687 32.293 32.500 -1.489 0.000 1.007 272 K HN 0.696 nan 8.250 nan 0.000 0.478 273 L N 3.000 124.011 121.223 -0.353 0.000 2.298 273 L HA 0.261 4.601 4.340 -0.001 0.000 0.209 273 L C 1.145 177.945 176.870 -0.118 0.000 1.084 273 L CA 0.433 55.192 54.840 -0.135 0.000 0.816 273 L CB 0.288 42.345 42.059 -0.003 0.000 0.967 273 L HN 0.929 nan 8.230 nan 0.000 0.460 274 G N -0.524 108.192 108.800 -0.140 0.000 2.488 274 G HA2 0.532 4.492 3.960 -0.001 0.000 0.301 274 G HA3 0.532 4.492 3.960 -0.001 0.000 0.301 274 G C -2.069 172.798 174.900 -0.056 0.000 1.339 274 G CA -0.378 44.674 45.100 -0.080 0.000 0.803 274 G HN 0.049 nan 8.290 nan 0.000 0.482 275 Q N -1.200 118.590 119.800 -0.016 0.000 2.574 275 Q HA 0.648 4.987 4.340 -0.001 0.000 0.265 275 Q C -0.506 175.507 176.000 0.021 0.000 0.975 275 Q CA -0.498 55.315 55.803 0.015 0.000 0.923 275 Q CB 1.341 30.082 28.738 0.006 0.000 1.518 275 Q HN 1.768 nan 8.270 nan 0.000 0.401 276 G N 0.017 108.841 108.800 0.040 0.000 3.000 276 G HA2 0.375 4.334 3.960 -0.001 0.000 0.170 276 G HA3 0.375 4.334 3.960 -0.001 0.000 0.170 276 G C 0.481 175.387 174.900 0.011 0.000 1.160 276 G CA 0.169 45.287 45.100 0.031 0.000 0.945 276 G HN 0.945 nan 8.290 nan 0.000 0.593 277 C N -0.670 118.627 119.300 -0.005 0.000 2.476 277 C HA 0.243 4.703 4.460 -0.001 0.000 0.278 277 C C 2.403 177.320 174.990 -0.122 0.000 1.274 277 C CA 0.791 59.750 59.018 -0.098 0.000 1.713 277 C CB -1.601 26.030 27.740 -0.180 0.000 2.039 277 C HN 0.366 nan 8.230 nan 0.000 0.484 278 F N 2.390 122.316 119.950 -0.041 0.000 2.051 278 F HA 0.308 4.835 4.527 -0.001 0.000 0.296 278 F C 1.774 177.443 175.800 -0.218 0.000 1.122 278 F CA 2.197 60.160 58.000 -0.063 0.000 1.201 278 F CB -0.880 38.195 39.000 0.124 0.000 0.978 278 F HN 0.575 nan 8.300 nan 0.000 0.472 279 G N -1.383 107.470 108.800 0.088 0.000 2.316 279 G HA2 0.252 4.212 3.960 -0.001 0.000 0.296 279 G HA3 0.252 4.212 3.960 -0.001 0.000 0.296 279 G C -1.550 173.392 174.900 0.070 0.000 1.399 279 G CA -1.074 44.008 45.100 -0.030 0.000 0.833 279 G HN 0.007 nan 8.290 nan 0.000 0.565 280 E N -1.098 119.158 120.200 0.094 0.000 2.390 280 E HA 0.442 4.792 4.350 -0.001 0.000 0.261 280 E C -0.523 176.227 176.600 0.250 0.000 1.076 280 E CA -0.435 56.074 56.400 0.182 0.000 0.905 280 E CB 1.981 31.892 29.700 0.353 0.000 0.984 280 E HN 0.234 nan 8.360 nan 0.000 0.427 281 V N 2.684 122.706 119.914 0.179 0.000 2.407 281 V HA 0.258 4.378 4.120 -0.001 0.000 0.291 281 V C -1.066 175.123 176.094 0.159 0.000 1.018 281 V CA -0.706 61.711 62.300 0.195 0.000 0.842 281 V CB 0.208 32.089 31.823 0.096 0.000 0.996 281 V HN 0.602 nan 8.190 nan 0.000 0.426 282 W N 3.835 125.181 121.300 0.078 0.000 2.762 282 W HA 0.747 5.407 4.660 -0.001 0.000 0.355 282 W C 0.029 176.587 176.519 0.064 0.000 1.124 282 W CA -0.822 56.566 57.345 0.070 0.000 1.141 282 W CB 1.497 31.001 29.460 0.072 0.000 1.432 282 W HN 0.285 nan 8.180 nan 0.000 0.586 283 M N 1.597 121.370 119.600 0.289 0.000 2.393 283 M HA 0.708 5.187 4.480 -0.001 0.000 0.316 283 M C -0.341 176.009 176.300 0.084 0.000 1.087 283 M CA -0.003 55.335 55.300 0.063 0.000 0.937 283 M CB 1.496 34.018 32.600 -0.131 0.000 1.668 283 M HN 0.676 nan 8.290 nan 0.000 0.438 284 G N 2.391 111.193 108.800 0.004 0.000 2.694 284 G HA2 0.584 4.544 3.960 -0.001 0.000 0.246 284 G HA3 0.584 4.544 3.960 -0.001 0.000 0.246 284 G C -1.661 173.258 174.900 0.033 0.000 1.205 284 G CA -0.281 44.844 45.100 0.041 0.000 0.891 284 G HN 0.593 nan 8.290 nan 0.000 0.515 285 T N -0.263 114.337 114.554 0.077 0.000 2.900 285 T HA 0.519 4.869 4.350 -0.001 0.000 0.295 285 T C -2.009 172.820 174.700 0.215 0.000 1.044 285 T CA -0.190 61.982 62.100 0.120 0.000 0.995 285 T CB 2.447 71.359 68.868 0.072 0.000 1.072 285 T HN 0.575 nan 8.240 nan 0.000 0.473 286 W N 3.232 124.543 121.300 0.019 0.000 2.600 286 W HA 0.473 5.132 4.660 -0.001 0.000 0.325 286 W C -0.089 176.427 176.519 -0.005 0.000 1.034 286 W CA -1.206 56.149 57.345 0.016 0.000 1.226 286 W CB 0.082 29.574 29.460 0.053 0.000 1.379 286 W HN 0.767 nan 8.180 nan 0.000 0.466 287 N N 3.444 122.102 118.700 -0.070 0.000 2.714 287 N HA -0.199 4.540 4.740 -0.001 0.000 0.250 287 N C 1.061 176.498 175.510 -0.121 0.000 1.117 287 N CA 2.078 54.985 53.050 -0.239 0.000 0.719 287 N CB -1.484 36.665 38.487 -0.563 0.000 1.081 287 N HN 1.324 nan 8.380 nan 0.000 0.557 288 G N -1.408 107.375 108.800 -0.027 0.000 2.212 288 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.267 288 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.267 288 G C 0.871 175.756 174.900 -0.025 0.000 1.002 288 G CA 2.337 47.428 45.100 -0.015 0.000 0.729 288 G HN 1.059 nan 8.290 nan 0.000 0.517 289 T N -5.238 109.292 114.554 -0.041 0.000 3.051 289 T HA 0.335 4.684 4.350 -0.001 0.000 0.254 289 T C 0.680 175.376 174.700 -0.006 0.000 0.916 289 T CA 1.090 63.166 62.100 -0.041 0.000 0.894 289 T CB 0.716 69.530 68.868 -0.090 0.000 1.251 289 T HN 0.435 nan 8.240 nan 0.000 0.517 290 T N 3.217 117.788 114.554 0.029 0.000 2.770 290 T HA 0.604 4.954 4.350 -0.001 0.000 0.297 290 T C -0.246 174.575 174.700 0.200 0.000 0.997 290 T CA -0.599 61.572 62.100 0.119 0.000 0.949 290 T CB 1.745 70.715 68.868 0.170 0.000 0.941 290 T HN 0.320 nan 8.240 nan 0.000 0.457 291 R N 3.019 123.615 120.500 0.159 0.000 2.623 291 R HA 0.398 4.738 4.340 -0.001 0.000 0.271 291 R C -0.291 176.143 176.300 0.224 0.000 1.043 291 R CA 0.032 56.205 56.100 0.121 0.000 1.083 291 R CB -0.032 30.321 30.300 0.088 0.000 0.974 291 R HN 0.571 nan 8.270 nan 0.000 0.436 292 V N -0.110 119.889 119.914 0.142 0.000 3.232 292 V HA 0.879 4.999 4.120 -0.001 0.000 0.303 292 V C -1.202 174.975 176.094 0.138 0.000 1.311 292 V CA -0.808 61.628 62.300 0.226 0.000 1.061 292 V CB 1.717 33.701 31.823 0.269 0.000 1.085 292 V HN 0.927 nan 8.190 nan 0.000 0.447 293 A N 2.001 124.934 122.820 0.187 0.000 2.317 293 A HA 0.945 5.265 4.320 -0.001 0.000 0.327 293 A C -0.670 176.988 177.584 0.123 0.000 1.178 293 A CA -0.678 51.482 52.037 0.204 0.000 0.817 293 A CB 0.649 19.776 19.000 0.212 0.000 1.189 293 A HN 0.982 nan 8.150 nan 0.000 0.489 294 I N 2.322 122.995 120.570 0.172 0.000 2.466 294 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 294 I C -0.302 175.949 176.117 0.223 0.000 1.026 294 I CA -0.544 60.861 61.300 0.176 0.000 1.078 294 I CB 2.174 40.295 38.000 0.201 0.000 1.249 294 I HN 0.526 nan 8.210 nan 0.000 0.429 295 K N 4.587 125.100 120.400 0.188 0.000 2.206 295 K HA 0.573 4.893 4.320 -0.001 0.000 0.264 295 K C -0.264 176.500 176.600 0.274 0.000 0.967 295 K CA -0.549 55.886 56.287 0.245 0.000 0.844 295 K CB 2.358 34.979 32.500 0.201 0.000 1.099 295 K HN 0.749 nan 8.250 nan 0.000 0.441 296 T N -0.446 114.198 114.554 0.149 0.000 2.942 296 T HA 0.653 5.003 4.350 -0.001 0.000 0.289 296 T C -0.821 173.610 174.700 -0.449 0.000 1.044 296 T CA -0.970 61.010 62.100 -0.201 0.000 1.023 296 T CB 1.240 69.929 68.868 -0.299 0.000 1.123 296 T HN 0.352 nan 8.240 nan 0.000 0.512 297 L N 1.026 121.853 121.223 -0.661 0.000 2.441 297 L HA 0.566 4.906 4.340 -0.001 0.000 0.270 297 L C -0.337 176.283 176.870 -0.417 0.000 0.973 297 L CA -0.679 53.685 54.840 -0.794 0.000 0.842 297 L CB 1.769 43.093 42.059 -1.225 0.000 1.239 297 L HN 0.895 nan 8.230 nan 0.000 0.406 298 K N 6.626 126.854 120.400 -0.287 0.000 2.338 298 K HA 0.367 4.687 4.320 -0.001 0.000 0.290 298 K C -2.280 174.224 176.600 -0.159 0.000 1.069 298 K CA -1.446 54.733 56.287 -0.179 0.000 0.941 298 K CB 0.566 32.994 32.500 -0.120 0.000 1.023 298 K HN 0.393 nan 8.250 nan 0.000 0.477 299 P HA -0.029 nan 4.420 nan 0.000 0.264 299 P C 0.410 177.665 177.300 -0.075 0.000 1.183 299 P CA 0.832 63.876 63.100 -0.093 0.000 0.763 299 P CB 0.808 32.468 31.700 -0.066 0.000 0.807 300 G N 1.775 110.536 108.800 -0.066 0.000 2.268 300 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.240 300 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.240 300 G C 1.160 176.018 174.900 -0.070 0.000 1.010 300 G CA 0.619 45.685 45.100 -0.057 0.000 0.618 300 G HN 0.485 nan 8.290 nan 0.000 0.516 301 T N 1.047 115.546 114.554 -0.092 0.000 2.901 301 T HA 0.415 4.764 4.350 -0.001 0.000 0.252 301 T C 1.051 175.670 174.700 -0.136 0.000 1.035 301 T CA 1.388 63.421 62.100 -0.112 0.000 1.142 301 T CB -0.008 68.784 68.868 -0.127 0.000 0.869 301 T HN 0.292 nan 8.240 nan 0.000 0.442 302 M N 0.487 120.004 119.600 -0.138 0.000 2.644 302 M HA 0.473 4.953 4.480 -0.001 0.000 0.304 302 M C -0.160 176.110 176.300 -0.051 0.000 1.215 302 M CA -0.921 54.299 55.300 -0.133 0.000 0.871 302 M CB 1.541 34.033 32.600 -0.180 0.000 1.740 302 M HN -0.045 nan 8.290 nan 0.000 0.464 303 S N 2.786 118.479 115.700 -0.012 0.000 2.549 303 S HA 0.235 4.704 4.470 -0.001 0.000 0.283 303 S C -1.321 173.327 174.600 0.080 0.000 1.320 303 S CA -1.103 57.112 58.200 0.025 0.000 1.058 303 S CB 0.571 63.789 63.200 0.030 0.000 0.882 303 S HN 0.486 nan 8.310 nan 0.000 0.498 304 P HA -0.151 nan 4.420 nan 0.000 0.215 304 P C 0.790 178.173 177.300 0.139 0.000 1.153 304 P CA 1.405 64.566 63.100 0.102 0.000 0.853 304 P CB 0.072 31.809 31.700 0.062 0.000 0.788 305 E N 0.220 120.478 120.200 0.096 0.000 2.110 305 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 305 E C 2.338 178.999 176.600 0.102 0.000 0.988 305 E CA 1.112 57.560 56.400 0.081 0.000 0.804 305 E CB -0.585 29.148 29.700 0.054 0.000 0.745 305 E HN 0.197 nan 8.360 nan 0.000 0.458 306 A N 1.250 124.152 122.820 0.138 0.000 1.883 306 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 306 A C 2.012 179.756 177.584 0.266 0.000 1.186 306 A CA 1.336 53.486 52.037 0.189 0.000 0.624 306 A CB -0.786 18.338 19.000 0.207 0.000 0.822 306 A HN 0.320 nan 8.150 nan 0.000 0.444 307 F N 0.339 120.384 119.950 0.158 0.000 2.186 307 F HA -0.048 4.479 4.527 -0.001 0.000 0.299 307 F C 1.867 177.650 175.800 -0.029 0.000 1.090 307 F CA 1.319 59.376 58.000 0.095 0.000 1.307 307 F CB -0.196 38.877 39.000 0.122 0.000 1.019 307 F HN 0.118 nan 8.300 nan 0.000 0.489 308 L N -0.149 121.075 121.223 0.002 0.000 2.291 308 L HA -0.175 4.164 4.340 -0.001 0.000 0.214 308 L C 2.441 179.222 176.870 -0.147 0.000 1.120 308 L CA 1.086 55.857 54.840 -0.115 0.000 0.799 308 L CB -0.770 41.285 42.059 -0.006 0.000 0.925 308 L HN 0.277 nan 8.230 nan 0.000 0.446 309 Q N 1.300 121.043 119.800 -0.094 0.000 2.062 309 Q HA -0.305 4.034 4.340 -0.001 0.000 0.209 309 Q C 2.003 177.927 176.000 -0.128 0.000 0.996 309 Q CA 2.734 58.489 55.803 -0.080 0.000 0.859 309 Q CB -0.099 28.618 28.738 -0.035 0.000 0.920 309 Q HN 0.697 nan 8.270 nan 0.000 0.415 310 E N -0.299 119.783 120.200 -0.197 0.000 2.085 310 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 310 E C 1.926 178.404 176.600 -0.203 0.000 0.994 310 E CA 1.191 57.485 56.400 -0.177 0.000 0.801 310 E CB -0.471 29.086 29.700 -0.238 0.000 0.743 310 E HN 0.434 nan 8.360 nan 0.000 0.453 311 A N 1.452 124.105 122.820 -0.279 0.000 1.908 311 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 311 A C 2.300 179.709 177.584 -0.293 0.000 1.181 311 A CA 1.777 53.626 52.037 -0.314 0.000 0.627 311 A CB -0.496 18.313 19.000 -0.319 0.000 0.818 311 A HN 0.269 nan 8.150 nan 0.000 0.445 312 Q N -0.246 119.436 119.800 -0.197 0.000 2.045 312 Q HA -0.162 4.177 4.340 -0.001 0.000 0.206 312 Q C 2.349 178.261 176.000 -0.146 0.000 0.991 312 Q CA 1.826 57.550 55.803 -0.132 0.000 0.851 312 Q CB -1.062 27.639 28.738 -0.061 0.000 0.911 312 Q HN 0.496 nan 8.270 nan 0.000 0.418 313 V N 1.332 121.148 119.914 -0.163 0.000 2.343 313 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 313 V C 2.411 178.261 176.094 -0.407 0.000 1.051 313 V CA 1.781 63.929 62.300 -0.253 0.000 1.036 313 V CB -0.594 31.077 31.823 -0.253 0.000 0.654 313 V HN 0.360 nan 8.190 nan 0.000 0.451 314 M N -0.639 118.730 119.600 -0.385 0.000 2.279 314 M HA -0.194 4.286 4.480 -0.001 0.000 0.264 314 M C 2.110 178.188 176.300 -0.370 0.000 1.062 314 M CA 1.671 56.728 55.300 -0.405 0.000 1.099 314 M CB -0.493 31.916 32.600 -0.318 0.000 1.394 314 M HN 0.269 nan 8.290 nan 0.000 0.426 315 K N 0.225 120.405 120.400 -0.367 0.000 2.228 315 K HA -0.065 4.254 4.320 -0.001 0.000 0.202 315 K C 1.796 178.414 176.600 0.031 0.000 1.051 315 K CA 0.876 57.028 56.287 -0.225 0.000 0.960 315 K CB 0.070 32.461 32.500 -0.181 0.000 0.743 315 K HN 0.204 nan 8.250 nan 0.000 0.458 316 K N 0.150 120.501 120.400 -0.081 0.000 2.314 316 K HA 0.125 4.445 4.320 -0.001 0.000 0.198 316 K C -0.007 176.540 176.600 -0.088 0.000 1.045 316 K CA 0.366 56.625 56.287 -0.046 0.000 0.988 316 K CB 0.331 32.797 32.500 -0.056 0.000 0.783 316 K HN -0.007 nan 8.250 nan 0.000 0.484 317 L N 0.606 121.714 121.223 -0.191 0.000 2.325 317 L HA 0.479 4.818 4.340 -0.001 0.000 0.278 317 L C -0.376 176.490 176.870 -0.008 0.000 1.023 317 L CA -0.857 53.936 54.840 -0.079 0.000 0.811 317 L CB 1.773 43.642 42.059 -0.318 0.000 1.249 317 L HN -0.088 nan 8.230 nan 0.000 0.431 318 R N 2.738 123.269 120.500 0.052 0.000 2.569 318 R HA 0.388 4.727 4.340 -0.001 0.000 0.293 318 R C -1.695 174.382 176.300 -0.371 0.000 1.186 318 R CA -0.505 55.546 56.100 -0.083 0.000 0.956 318 R CB 0.937 31.250 30.300 0.022 0.000 1.196 318 R HN 0.697 nan 8.270 nan 0.000 0.444 319 H N 2.375 121.158 119.070 -0.478 0.000 3.046 319 H HA 0.038 4.594 4.556 -0.001 0.000 0.363 319 H C -0.058 175.123 175.328 -0.245 0.000 1.203 319 H CA -0.248 55.464 56.048 -0.560 0.000 1.169 319 H CB 2.054 31.216 29.762 -1.000 0.000 1.851 319 H HN 0.803 nan 8.280 nan 0.000 0.546 320 E N 2.125 122.044 120.200 -0.468 0.000 2.463 320 E HA -0.089 4.261 4.350 -0.001 0.000 0.201 320 E C 0.028 176.634 176.600 0.011 0.000 1.045 320 E CA 0.826 57.116 56.400 -0.184 0.000 0.872 320 E CB 0.264 29.830 29.700 -0.224 0.000 0.797 320 E HN 0.170 nan 8.360 nan 0.000 0.538 321 K N 0.408 120.957 120.400 0.248 0.000 2.455 321 K HA 0.253 4.572 4.320 -0.001 0.000 0.206 321 K C -0.716 175.961 176.600 0.129 0.000 1.027 321 K CA -0.269 56.129 56.287 0.184 0.000 1.113 321 K CB 0.706 33.329 32.500 0.205 0.000 0.850 321 K HN 0.096 nan 8.250 nan 0.000 0.503 322 L N 0.714 122.014 121.223 0.129 0.000 2.362 322 L HA 0.298 4.638 4.340 -0.001 0.000 0.275 322 L C -0.319 176.611 176.870 0.101 0.000 0.998 322 L CA -0.867 54.069 54.840 0.160 0.000 0.820 322 L CB 2.005 44.172 42.059 0.178 0.000 1.270 322 L HN -0.235 nan 8.230 nan 0.000 0.415 323 V N 3.195 123.164 119.914 0.092 0.000 2.584 323 V HA -0.027 4.093 4.120 -0.001 0.000 0.303 323 V C 0.404 176.491 176.094 -0.012 0.000 1.035 323 V CA 0.022 62.323 62.300 0.001 0.000 1.172 323 V CB 0.598 32.394 31.823 -0.045 0.000 0.896 323 V HN 0.789 nan 8.190 nan 0.000 0.486 324 Q N 4.094 123.836 119.800 -0.096 0.000 2.267 324 Q HA 0.433 4.772 4.340 -0.001 0.000 0.255 324 Q C -0.789 175.040 176.000 -0.285 0.000 0.923 324 Q CA -0.386 55.348 55.803 -0.115 0.000 0.925 324 Q CB 1.437 30.179 28.738 0.007 0.000 1.195 324 Q HN 0.664 nan 8.270 nan 0.000 0.417 325 L N 5.037 126.129 121.223 -0.217 0.000 2.331 325 L HA 0.202 4.542 4.340 -0.001 0.000 0.278 325 L C -0.658 176.181 176.870 -0.052 0.000 1.106 325 L CA 0.463 55.116 54.840 -0.312 0.000 0.824 325 L CB 0.349 42.092 42.059 -0.527 0.000 1.142 325 L HN 0.764 nan 8.230 nan 0.000 0.443 326 Y N 4.095 124.326 120.300 -0.116 0.000 2.382 326 Y HA 0.636 5.185 4.550 -0.001 0.000 0.292 326 Y C 0.955 176.824 175.900 -0.052 0.000 1.151 326 Y CA 0.061 58.136 58.100 -0.041 0.000 1.198 326 Y CB -0.493 37.812 38.460 -0.259 0.000 1.195 326 Y HN 0.689 nan 8.280 nan 0.000 0.530 327 A N -0.444 122.305 122.820 -0.118 0.000 2.588 327 A HA 0.768 5.088 4.320 -0.001 0.000 0.290 327 A C -1.539 175.996 177.584 -0.082 0.000 1.136 327 A CA -0.088 51.910 52.037 -0.065 0.000 0.681 327 A CB 1.353 20.121 19.000 -0.387 0.000 1.282 327 A HN 0.217 nan 8.150 nan 0.000 0.421 328 V N -2.536 117.393 119.914 0.026 0.000 3.012 328 V HA 0.820 4.940 4.120 -0.001 0.000 0.307 328 V C -1.311 174.833 176.094 0.084 0.000 1.166 328 V CA -0.708 61.607 62.300 0.025 0.000 0.974 328 V CB 1.427 33.247 31.823 -0.004 0.000 1.040 328 V HN 1.007 nan 8.190 nan 0.000 0.428 329 V N 3.750 123.735 119.914 0.119 0.000 2.284 329 V HA 0.332 4.452 4.120 -0.001 0.000 0.274 329 V C 1.237 177.423 176.094 0.153 0.000 1.023 329 V CA 0.528 62.917 62.300 0.148 0.000 0.808 329 V CB 0.986 32.937 31.823 0.212 0.000 1.035 329 V HN 1.174 nan 8.190 nan 0.000 0.445 330 S N 2.046 117.815 115.700 0.116 0.000 2.607 330 S HA 0.130 4.600 4.470 -0.001 0.000 0.224 330 S C 0.406 175.063 174.600 0.094 0.000 0.969 330 S CA 0.049 58.309 58.200 0.100 0.000 0.927 330 S CB 0.004 63.255 63.200 0.084 0.000 0.772 330 S HN 0.675 nan 8.310 nan 0.000 0.533 331 E N 1.600 121.859 120.200 0.099 0.000 2.171 331 E HA 0.489 4.838 4.350 -0.001 0.000 0.271 331 E C -0.933 175.718 176.600 0.085 0.000 0.916 331 E CA -0.578 55.870 56.400 0.080 0.000 0.774 331 E CB 1.021 30.762 29.700 0.069 0.000 1.128 331 E HN 0.180 nan 8.360 nan 0.000 0.403 332 E N 3.163 123.395 120.200 0.054 0.000 2.529 332 E HA 0.074 4.423 4.350 -0.001 0.000 0.259 332 E C -2.178 174.455 176.600 0.055 0.000 0.966 332 E CA -0.711 55.707 56.400 0.030 0.000 0.937 332 E CB -0.115 29.587 29.700 0.004 0.000 0.923 332 E HN 0.189 nan 8.360 nan 0.000 0.468 333 P HA 0.078 nan 4.420 nan 0.000 0.276 333 P C -0.487 176.831 177.300 0.030 0.000 1.243 333 P CA -0.267 62.838 63.100 0.008 0.000 0.768 333 P CB 0.506 32.237 31.700 0.051 0.000 0.856 334 I N 3.571 124.081 120.570 -0.100 0.000 2.823 334 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 334 I C 0.079 176.092 176.117 -0.174 0.000 1.091 334 I CA -0.107 61.201 61.300 0.014 0.000 1.365 334 I CB -0.452 37.611 38.000 0.105 0.000 1.427 334 I HN 0.410 nan 8.210 nan 0.000 0.583 335 Y N 3.792 124.166 120.300 0.123 0.000 2.442 335 Y HA 0.501 5.051 4.550 -0.001 0.000 0.330 335 Y C -0.299 175.634 175.900 0.056 0.000 1.100 335 Y CA -0.512 57.646 58.100 0.098 0.000 1.034 335 Y CB 1.784 40.257 38.460 0.020 0.000 1.285 335 Y HN 0.269 nan 8.280 nan 0.000 0.440 336 I N 4.029 124.702 120.570 0.171 0.000 2.406 336 I HA 0.549 4.718 4.170 -0.001 0.000 0.290 336 I C -1.021 175.078 176.117 -0.030 0.000 0.999 336 I CA -1.131 60.163 61.300 -0.010 0.000 1.124 336 I CB 1.693 39.602 38.000 -0.152 0.000 1.289 336 I HN 0.244 nan 8.210 nan 0.000 0.441 337 V N 4.873 124.717 119.914 -0.117 0.000 2.417 337 V HA 0.586 4.706 4.120 -0.001 0.000 0.291 337 V C 0.215 176.177 176.094 -0.220 0.000 1.024 337 V CA -0.352 61.855 62.300 -0.154 0.000 0.861 337 V CB 1.619 33.263 31.823 -0.299 0.000 0.985 337 V HN 0.912 nan 8.190 nan 0.000 0.436 338 T N 0.576 114.984 114.554 -0.243 0.000 2.864 338 T HA 0.612 4.962 4.350 -0.001 0.000 0.289 338 T C -0.360 173.967 174.700 -0.621 0.000 1.082 338 T CA -0.851 60.965 62.100 -0.473 0.000 1.009 338 T CB 1.909 70.603 68.868 -0.292 0.000 1.234 338 T HN 0.829 nan 8.240 nan 0.000 0.526 339 E N 0.358 120.023 120.200 -0.891 0.000 2.418 339 E HA 0.130 4.479 4.350 -0.001 0.000 0.261 339 E C -1.276 175.300 176.600 -0.040 0.000 1.070 339 E CA -0.744 55.376 56.400 -0.468 0.000 0.931 339 E CB 0.287 29.833 29.700 -0.257 0.000 0.954 339 E HN 0.624 nan 8.360 nan 0.000 0.439 340 Y N 3.129 123.434 120.300 0.010 0.000 2.326 340 Y HA 0.251 4.801 4.550 -0.001 0.000 0.337 340 Y C -0.713 175.198 175.900 0.018 0.000 1.023 340 Y CA -1.220 56.895 58.100 0.026 0.000 1.143 340 Y CB 1.147 39.656 38.460 0.081 0.000 1.183 340 Y HN 0.462 nan 8.280 nan 0.000 0.485 341 M N 6.160 125.401 119.600 -0.598 0.000 2.055 341 M HA 0.153 4.633 4.480 -0.001 0.000 0.346 341 M C 1.110 176.917 176.300 -0.821 0.000 1.074 341 M CA -0.273 54.721 55.300 -0.511 0.000 1.009 341 M CB 0.731 33.153 32.600 -0.296 0.000 1.423 341 M HN 0.837 nan 8.290 nan 0.000 0.410 342 S N 1.607 116.879 115.700 -0.714 0.000 2.465 342 S HA -0.123 4.346 4.470 -0.001 0.000 0.241 342 S C 1.237 175.730 174.600 -0.179 0.000 1.000 342 S CA 1.100 59.032 58.200 -0.447 0.000 0.964 342 S CB -0.047 63.119 63.200 -0.056 0.000 0.763 342 S HN 0.510 nan 8.310 nan 0.000 0.512 343 K N 1.313 121.608 120.400 -0.175 0.000 2.358 343 K HA 0.455 4.775 4.320 -0.001 0.000 0.197 343 K C 1.170 177.759 176.600 -0.018 0.000 1.025 343 K CA 0.386 56.643 56.287 -0.050 0.000 1.104 343 K CB 0.190 32.616 32.500 -0.122 0.000 0.855 343 K HN 0.523 nan 8.250 nan 0.000 0.531 344 G N 0.541 109.285 108.800 -0.092 0.000 2.698 344 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.233 344 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.233 344 G C -0.230 174.642 174.900 -0.046 0.000 1.352 344 G CA -0.240 44.832 45.100 -0.046 0.000 0.879 344 G HN 0.414 nan 8.290 nan 0.000 0.567 345 S N -0.676 115.016 115.700 -0.013 0.000 2.572 345 S HA 0.357 4.827 4.470 -0.001 0.000 0.279 345 S C 1.557 176.176 174.600 0.032 0.000 1.341 345 S CA 0.380 58.571 58.200 -0.014 0.000 1.043 345 S CB 1.500 64.694 63.200 -0.010 0.000 0.887 345 S HN 1.933 nan 8.310 nan 0.000 0.516 346 L N 2.670 123.897 121.223 0.006 0.000 2.083 346 L HA 0.015 4.354 4.340 -0.001 0.000 0.209 346 L C 2.043 178.986 176.870 0.122 0.000 1.083 346 L CA 1.594 56.466 54.840 0.054 0.000 0.752 346 L CB -1.193 40.873 42.059 0.011 0.000 0.899 346 L HN 0.865 nan 8.230 nan 0.000 0.433 347 L N -0.355 120.914 121.223 0.076 0.000 1.989 347 L HA -0.220 4.120 4.340 -0.001 0.000 0.211 347 L C 2.058 178.980 176.870 0.087 0.000 1.071 347 L CA 2.085 56.973 54.840 0.080 0.000 0.749 347 L CB -1.031 41.057 42.059 0.050 0.000 0.890 347 L HN 0.336 nan 8.230 nan 0.000 0.431 348 D N -1.282 119.168 120.400 0.083 0.000 2.219 348 D HA -0.194 4.445 4.640 -0.001 0.000 0.205 348 D C 2.025 178.382 176.300 0.095 0.000 0.970 348 D CA 1.120 55.163 54.000 0.071 0.000 0.851 348 D CB -0.176 40.659 40.800 0.058 0.000 0.943 348 D HN 0.390 nan 8.370 nan 0.000 0.488 349 F N 1.406 121.353 119.950 -0.005 0.000 2.113 349 F HA -0.067 4.460 4.527 -0.001 0.000 0.297 349 F C 2.183 177.984 175.800 0.001 0.000 1.103 349 F CA 0.937 58.936 58.000 -0.002 0.000 1.248 349 F CB -0.215 38.782 39.000 -0.005 0.000 0.999 349 F HN -0.160 nan 8.300 nan 0.000 0.475 350 L N 0.590 121.902 121.223 0.149 0.000 2.046 350 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 350 L C 2.299 179.149 176.870 -0.033 0.000 1.077 350 L CA 1.895 56.769 54.840 0.055 0.000 0.747 350 L CB -0.754 41.362 42.059 0.095 0.000 0.896 350 L HN 0.193 nan 8.230 nan 0.000 0.432 351 K N -0.033 120.355 120.400 -0.019 0.000 2.393 351 K HA 0.154 4.474 4.320 -0.001 0.000 0.193 351 K C 1.020 177.575 176.600 -0.075 0.000 1.026 351 K CA 0.358 56.623 56.287 -0.037 0.000 1.064 351 K CB -0.003 32.495 32.500 -0.003 0.000 0.833 351 K HN 0.156 nan 8.250 nan 0.000 0.521 352 G N 1.681 110.412 108.800 -0.115 0.000 2.535 352 G HA2 0.012 3.972 3.960 -0.001 0.000 0.282 352 G HA3 0.012 3.972 3.960 -0.001 0.000 0.282 352 G C 0.203 174.990 174.900 -0.188 0.000 1.350 352 G CA -0.485 44.531 45.100 -0.140 0.000 1.039 352 G HN 0.179 nan 8.290 nan 0.000 0.509 353 E N -0.567 119.537 120.200 -0.160 0.000 2.077 353 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 353 E C 2.230 178.722 176.600 -0.179 0.000 0.989 353 E CA 0.946 57.261 56.400 -0.142 0.000 0.800 353 E CB -0.121 29.537 29.700 -0.070 0.000 0.746 353 E HN 0.387 nan 8.360 nan 0.000 0.452 354 M N 0.446 119.888 119.600 -0.264 0.000 2.691 354 M HA 0.048 4.528 4.480 -0.001 0.000 0.227 354 M C 1.544 177.609 176.300 -0.390 0.000 1.120 354 M CA 0.296 55.433 55.300 -0.272 0.000 1.034 354 M CB 0.403 32.795 32.600 -0.347 0.000 1.675 354 M HN 0.121 nan 8.290 nan 0.000 0.514 355 G N 0.793 109.363 108.800 -0.383 0.000 2.850 355 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.211 355 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.211 355 G C 1.429 176.204 174.900 -0.208 0.000 1.124 355 G CA -0.252 44.679 45.100 -0.283 0.000 0.769 355 G HN 0.515 nan 8.290 nan 0.000 0.535 356 K N -0.138 120.062 120.400 -0.334 0.000 2.515 356 K HA 0.017 4.337 4.320 -0.001 0.000 0.196 356 K C 0.928 177.215 176.600 -0.521 0.000 1.038 356 K CA 0.645 56.665 56.287 -0.445 0.000 0.967 356 K CB -0.290 31.844 32.500 -0.611 0.000 0.780 356 K HN 0.452 nan 8.250 nan 0.000 0.483 357 Y N 1.132 121.411 120.300 -0.036 0.000 2.467 357 Y HA 0.276 4.826 4.550 -0.000 0.000 0.250 357 Y C 0.533 176.440 175.900 0.013 0.000 1.155 357 Y CA -0.953 57.141 58.100 -0.010 0.000 1.249 357 Y CB 0.570 39.022 38.460 -0.013 0.000 1.146 357 Y HN -0.140 nan 8.280 nan 0.000 0.524 358 L N 2.021 123.308 121.223 0.108 0.000 2.416 358 L HA 0.200 4.540 4.340 -0.001 0.000 0.272 358 L C 0.185 177.112 176.870 0.096 0.000 1.161 358 L CA -0.034 54.873 54.840 0.111 0.000 0.845 358 L CB 0.336 42.459 42.059 0.105 0.000 1.119 358 L HN 0.085 nan 8.230 nan 0.000 0.464 359 R N 1.739 122.298 120.500 0.100 0.000 2.939 359 R HA 0.368 4.708 4.340 -0.001 0.000 0.254 359 R C 0.928 177.278 176.300 0.083 0.000 1.123 359 R CA -0.981 55.182 56.100 0.105 0.000 1.020 359 R CB 0.802 31.179 30.300 0.128 0.000 1.206 359 R HN 0.554 nan 8.270 nan 0.000 0.491 360 L N 1.542 122.819 121.223 0.090 0.000 2.021 360 L HA -0.195 4.145 4.340 -0.001 0.000 0.215 360 L C -0.746 176.178 176.870 0.090 0.000 1.074 360 L CA 2.350 57.225 54.840 0.058 0.000 0.760 360 L CB -1.158 40.892 42.059 -0.015 0.000 0.889 360 L HN 0.369 nan 8.230 nan 0.000 0.433 361 P HA -0.201 nan 4.420 nan 0.000 0.216 361 P C 1.333 178.667 177.300 0.056 0.000 1.153 361 P CA 1.415 64.412 63.100 -0.172 0.000 0.858 361 P CB 0.094 31.551 31.700 -0.405 0.000 0.789 362 Q N -1.079 118.747 119.800 0.043 0.000 2.083 362 Q HA -0.019 4.321 4.340 -0.001 0.000 0.198 362 Q C 2.160 178.207 176.000 0.079 0.000 0.969 362 Q CA 1.126 56.970 55.803 0.068 0.000 0.838 362 Q CB -1.003 27.783 28.738 0.081 0.000 0.900 362 Q HN 0.227 nan 8.270 nan 0.000 0.436 363 L N -0.636 120.632 121.223 0.075 0.000 2.083 363 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 363 L C 2.053 178.939 176.870 0.027 0.000 1.083 363 L CA 0.655 55.527 54.840 0.052 0.000 0.752 363 L CB -0.452 41.631 42.059 0.040 0.000 0.899 363 L HN 0.082 nan 8.230 nan 0.000 0.433 364 V N -0.158 119.781 119.914 0.041 0.000 2.667 364 V HA -0.255 3.865 4.120 -0.001 0.000 0.252 364 V C 2.053 178.175 176.094 0.047 0.000 1.065 364 V CA 1.932 64.219 62.300 -0.022 0.000 1.083 364 V CB -0.264 31.499 31.823 -0.100 0.000 0.692 364 V HN 0.467 nan 8.190 nan 0.000 0.468 365 D N -0.412 120.046 120.400 0.098 0.000 2.123 365 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 365 D C 2.209 178.551 176.300 0.069 0.000 0.976 365 D CA 1.257 55.312 54.000 0.090 0.000 0.831 365 D CB -0.066 40.787 40.800 0.088 0.000 0.974 365 D HN 0.320 nan 8.370 nan 0.000 0.469 366 M N 0.039 119.672 119.600 0.056 0.000 2.159 366 M HA -0.105 4.375 4.480 -0.001 0.000 0.263 366 M C 2.270 178.612 176.300 0.071 0.000 1.063 366 M CA 1.435 56.761 55.300 0.043 0.000 1.110 366 M CB -0.144 32.472 32.600 0.028 0.000 1.374 366 M HN 0.134 nan 8.290 nan 0.000 0.411 367 A N 0.244 123.109 122.820 0.074 0.000 1.930 367 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 367 A C 2.357 180.098 177.584 0.262 0.000 1.175 367 A CA 1.688 53.814 52.037 0.150 0.000 0.627 367 A CB -0.815 18.223 19.000 0.062 0.000 0.815 367 A HN 0.485 nan 8.150 nan 0.000 0.443 368 A N -0.465 122.450 122.820 0.158 0.000 1.902 368 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 368 A C 2.120 179.775 177.584 0.120 0.000 1.181 368 A CA 1.670 53.788 52.037 0.134 0.000 0.623 368 A CB -0.564 18.490 19.000 0.090 0.000 0.818 368 A HN 0.657 nan 8.150 nan 0.000 0.443 369 Q N -0.584 119.279 119.800 0.105 0.000 2.084 369 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 369 Q C 2.030 178.084 176.000 0.090 0.000 0.978 369 Q CA 1.578 57.433 55.803 0.086 0.000 0.844 369 Q CB -0.326 28.448 28.738 0.060 0.000 0.898 369 Q HN 0.751 nan 8.270 nan 0.000 0.426 370 I N 0.602 121.249 120.570 0.130 0.000 2.315 370 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 370 I C 2.405 178.579 176.117 0.096 0.000 1.117 370 I CA 0.846 62.231 61.300 0.142 0.000 1.404 370 I CB -0.366 37.788 38.000 0.256 0.000 1.071 370 I HN 0.140 nan 8.210 nan 0.000 0.419 371 A N -0.154 122.746 122.820 0.133 0.000 1.933 371 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 371 A C 2.489 180.048 177.584 -0.042 0.000 1.175 371 A CA 2.123 54.131 52.037 -0.047 0.000 0.628 371 A CB -0.752 18.221 19.000 -0.046 0.000 0.814 371 A HN 0.400 nan 8.150 nan 0.000 0.444 372 S N -0.492 115.212 115.700 0.007 0.000 2.356 372 S HA -0.052 4.417 4.470 -0.001 0.000 0.223 372 S C 2.070 176.578 174.600 -0.152 0.000 1.032 372 S CA 1.866 60.067 58.200 0.002 0.000 1.005 372 S CB -0.718 62.537 63.200 0.092 0.000 0.867 372 S HN 0.680 nan 8.310 nan 0.000 0.449 373 G N 1.222 109.927 108.800 -0.158 0.000 2.422 373 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.218 373 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.218 373 G C 1.447 176.205 174.900 -0.236 0.000 1.146 373 G CA 0.907 45.850 45.100 -0.262 0.000 0.769 373 G HN 0.439 nan 8.290 nan 0.000 0.547 374 M N 1.049 120.449 119.600 -0.333 0.000 2.319 374 M HA 0.175 4.655 4.480 -0.001 0.000 0.265 374 M C 2.896 178.913 176.300 -0.471 0.000 1.068 374 M CA 0.842 55.761 55.300 -0.635 0.000 1.118 374 M CB -0.926 30.763 32.600 -1.519 0.000 1.395 374 M HN 0.314 nan 8.290 nan 0.000 0.435 375 A N -0.865 121.826 122.820 -0.215 0.000 1.969 375 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 375 A C 2.100 179.666 177.584 -0.030 0.000 1.169 375 A CA 1.165 53.195 52.037 -0.013 0.000 0.635 375 A CB -0.965 18.065 19.000 0.050 0.000 0.810 375 A HN 0.504 nan 8.150 nan 0.000 0.445 376 Y N 0.406 120.566 120.300 -0.234 0.000 2.200 376 Y HA -0.119 4.430 4.550 -0.001 0.000 0.290 376 Y C 2.208 178.038 175.900 -0.117 0.000 1.137 376 Y CA 1.737 59.717 58.100 -0.201 0.000 1.163 376 Y CB -0.316 37.864 38.460 -0.467 0.000 0.988 376 Y HN 0.044 nan 8.280 nan 0.000 0.518 377 V N 0.851 120.646 119.914 -0.198 0.000 2.407 377 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 377 V C 2.374 178.399 176.094 -0.113 0.000 1.055 377 V CA 2.260 64.448 62.300 -0.187 0.000 1.049 377 V CB -0.640 31.148 31.823 -0.058 0.000 0.662 377 V HN 0.500 nan 8.190 nan 0.000 0.455 378 E N 0.260 120.413 120.200 -0.078 0.000 2.031 378 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 378 E C 2.469 179.060 176.600 -0.015 0.000 0.994 378 E CA 1.350 57.764 56.400 0.023 0.000 0.800 378 E CB -0.083 29.686 29.700 0.115 0.000 0.752 378 E HN 0.515 nan 8.360 nan 0.000 0.447 379 R N -0.425 120.036 120.500 -0.065 0.000 2.159 379 R HA -0.089 4.250 4.340 -0.001 0.000 0.237 379 R C 2.033 178.271 176.300 -0.103 0.000 1.131 379 R CA 1.136 57.197 56.100 -0.066 0.000 0.982 379 R CB -0.116 30.151 30.300 -0.054 0.000 0.868 379 R HN 0.315 nan 8.270 nan 0.000 0.453 380 M N 0.364 119.851 119.600 -0.188 0.000 2.561 380 M HA 0.045 4.524 4.480 -0.001 0.000 0.238 380 M C -0.010 176.325 176.300 0.057 0.000 1.131 380 M CA 0.393 55.633 55.300 -0.101 0.000 1.046 380 M CB -0.440 32.017 32.600 -0.240 0.000 1.532 380 M HN 0.138 nan 8.290 nan 0.000 0.497 381 N N 0.080 118.790 118.700 0.016 0.000 2.780 381 N HA -0.211 4.529 4.740 -0.001 0.000 0.248 381 N C -1.080 174.390 175.510 -0.067 0.000 1.102 381 N CA 0.659 53.696 53.050 -0.021 0.000 0.697 381 N CB -1.488 36.955 38.487 -0.074 0.000 1.028 381 N HN 0.345 nan 8.380 nan 0.000 0.554 382 Y N -0.848 119.418 120.300 -0.057 0.000 2.596 382 Y HA 0.675 5.225 4.550 -0.001 0.000 0.326 382 Y C 0.813 176.731 175.900 0.030 0.000 1.167 382 Y CA -0.640 57.442 58.100 -0.029 0.000 1.246 382 Y CB 1.380 39.800 38.460 -0.067 0.000 1.347 382 Y HN -0.167 nan 8.280 nan 0.000 0.515 383 V N 1.056 121.117 119.914 0.246 0.000 2.709 383 V HA 0.143 4.263 4.120 -0.001 0.000 0.308 383 V C 0.393 176.646 176.094 0.265 0.000 1.062 383 V CA -0.762 61.677 62.300 0.231 0.000 0.901 383 V CB 1.549 33.484 31.823 0.187 0.000 1.003 383 V HN 0.906 nan 8.190 nan 0.000 0.425 384 H N 4.339 123.533 119.070 0.207 0.000 2.329 384 H HA 0.121 4.676 4.556 -0.001 0.000 0.306 384 H C 1.304 176.747 175.328 0.191 0.000 1.062 384 H CA 1.825 57.996 56.048 0.206 0.000 1.364 384 H CB 0.418 30.274 29.762 0.157 0.000 1.409 384 H HN 0.713 nan 8.280 nan 0.000 0.519 385 R N -0.492 120.256 120.500 0.413 0.000 3.840 385 R HA -0.160 4.180 4.340 -0.001 0.000 0.464 385 R C -0.586 176.017 176.300 0.505 0.000 0.986 385 R CA 1.128 57.462 56.100 0.390 0.000 1.305 385 R CB -1.638 28.741 30.300 0.132 0.000 1.950 385 R HN 0.361 nan 8.270 nan 0.000 0.526 386 D N 0.204 121.000 120.400 0.661 0.000 3.118 386 D HA 0.137 4.777 4.640 -0.001 0.000 0.352 386 D C -1.086 175.382 176.300 0.279 0.000 1.498 386 D CA -0.381 53.895 54.000 0.461 0.000 0.759 386 D CB 0.309 41.289 40.800 0.302 0.000 1.251 386 D HN 0.020 nan 8.370 nan 0.000 0.504 387 L N 2.508 123.826 121.223 0.158 0.000 2.410 387 L HA 0.441 4.781 4.340 -0.001 0.000 0.273 387 L C 0.123 177.028 176.870 0.058 0.000 1.144 387 L CA 0.804 55.592 54.840 -0.087 0.000 0.863 387 L CB -0.122 41.962 42.059 0.043 0.000 1.140 387 L HN 0.297 nan 8.230 nan 0.000 0.463 388 R N 3.499 123.968 120.500 -0.052 0.000 2.765 388 R HA 0.498 4.837 4.340 -0.001 0.000 0.277 388 R C -0.011 176.251 176.300 -0.063 0.000 1.028 388 R CA -0.333 55.720 56.100 -0.079 0.000 0.860 388 R CB 0.189 30.109 30.300 -0.633 0.000 1.270 388 R HN 0.384 nan 8.270 nan 0.000 0.484 389 A N 0.998 123.837 122.820 0.032 0.000 1.978 389 A HA -0.117 4.203 4.320 -0.001 0.000 0.220 389 A C 2.121 179.686 177.584 -0.032 0.000 1.170 389 A CA 2.280 54.333 52.037 0.026 0.000 0.636 389 A CB -0.805 18.254 19.000 0.098 0.000 0.810 389 A HN 0.857 nan 8.150 nan 0.000 0.448 390 A N -0.425 122.341 122.820 -0.090 0.000 2.067 390 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 390 A C 1.490 179.014 177.584 -0.102 0.000 1.158 390 A CA 1.428 53.407 52.037 -0.096 0.000 0.661 390 A CB -0.329 18.582 19.000 -0.149 0.000 0.801 390 A HN 0.512 nan 8.150 nan 0.000 0.452 391 N N -0.232 118.396 118.700 -0.120 0.000 2.214 391 N HA 0.203 4.942 4.740 -0.001 0.000 0.214 391 N C -0.549 174.881 175.510 -0.133 0.000 1.132 391 N CA 0.131 53.106 53.050 -0.123 0.000 0.856 391 N CB 0.630 39.051 38.487 -0.111 0.000 1.020 391 N HN 0.256 nan 8.380 nan 0.000 0.509 392 I N 1.485 121.994 120.570 -0.102 0.000 2.412 392 I HA 0.358 4.527 4.170 -0.001 0.000 0.296 392 I C 0.213 176.273 176.117 -0.095 0.000 0.987 392 I CA -0.571 60.673 61.300 -0.094 0.000 1.180 392 I CB 1.705 39.670 38.000 -0.059 0.000 1.340 392 I HN -0.226 nan 8.210 nan 0.000 0.455 393 L N 5.771 126.927 121.223 -0.111 0.000 2.331 393 L HA 0.631 4.971 4.340 -0.001 0.000 0.275 393 L C -0.486 176.290 176.870 -0.157 0.000 1.022 393 L CA -0.908 53.854 54.840 -0.129 0.000 0.812 393 L CB 2.233 44.210 42.059 -0.136 0.000 1.257 393 L HN 0.212 nan 8.230 nan 0.000 0.435 394 V N 1.312 121.100 119.914 -0.209 0.000 2.555 394 V HA 0.722 4.841 4.120 -0.001 0.000 0.302 394 V C 0.440 176.371 176.094 -0.271 0.000 1.038 394 V CA -0.380 61.741 62.300 -0.299 0.000 0.887 394 V CB 1.501 32.994 31.823 -0.551 0.000 0.991 394 V HN 0.920 nan 8.190 nan 0.000 0.434 395 G N 2.278 110.943 108.800 -0.226 0.000 3.119 395 G HA2 0.534 4.493 3.960 -0.001 0.000 0.206 395 G HA3 0.534 4.493 3.960 -0.001 0.000 0.206 395 G C -0.604 174.218 174.900 -0.131 0.000 1.313 395 G CA -0.511 44.489 45.100 -0.168 0.000 1.010 395 G HN 0.526 nan 8.290 nan 0.000 0.578 396 E N 0.662 120.822 120.200 -0.066 0.000 2.373 396 E HA 0.090 4.440 4.350 -0.001 0.000 0.267 396 E C -0.007 176.576 176.600 -0.027 0.000 1.032 396 E CA -0.022 56.363 56.400 -0.026 0.000 0.889 396 E CB 0.900 30.604 29.700 0.007 0.000 0.984 396 E HN 0.524 nan 8.360 nan 0.000 0.425 397 N N 2.022 120.717 118.700 -0.008 0.000 2.756 397 N HA -0.248 4.492 4.740 -0.001 0.000 0.248 397 N C -0.421 175.076 175.510 -0.022 0.000 1.062 397 N CA 0.530 53.581 53.050 0.000 0.000 0.696 397 N CB -1.490 37.000 38.487 0.005 0.000 0.946 397 N HN 0.680 nan 8.380 nan 0.000 0.548 398 L N -2.512 118.678 121.223 -0.056 0.000 3.829 398 L HA -0.292 4.047 4.340 -0.001 0.000 0.440 398 L C -0.212 176.599 176.870 -0.099 0.000 1.192 398 L CA 0.558 55.335 54.840 -0.106 0.000 0.848 398 L CB -1.746 40.301 42.059 -0.019 0.000 1.744 398 L HN 0.161 nan 8.230 nan 0.000 0.920 399 V N -0.426 119.425 119.914 -0.104 0.000 2.530 399 V HA 0.193 4.312 4.120 -0.001 0.000 0.282 399 V C 0.684 176.715 176.094 -0.105 0.000 1.048 399 V CA -0.228 62.027 62.300 -0.074 0.000 0.997 399 V CB 1.502 33.292 31.823 -0.055 0.000 0.987 399 V HN 0.411 nan 8.190 nan 0.000 0.477 400 C N 5.687 124.947 119.300 -0.068 0.000 2.408 400 C HA 0.655 5.115 4.460 -0.001 0.000 0.321 400 C C 0.019 174.987 174.990 -0.037 0.000 1.245 400 C CA -1.218 57.757 59.018 -0.072 0.000 1.523 400 C CB 0.861 28.570 27.740 -0.051 0.000 2.178 400 C HN 0.872 nan 8.230 nan 0.000 0.488 401 K N 1.935 122.303 120.400 -0.052 0.000 2.422 401 K HA 0.592 4.911 4.320 -0.001 0.000 0.251 401 K C -1.108 175.461 176.600 -0.052 0.000 0.933 401 K CA -0.640 55.630 56.287 -0.028 0.000 0.798 401 K CB 2.204 34.688 32.500 -0.026 0.000 1.238 401 K HN 0.392 nan 8.250 nan 0.000 0.428 402 V N 2.024 121.919 119.914 -0.032 0.000 2.655 402 V HA 0.334 4.453 4.120 -0.001 0.000 0.300 402 V C 0.214 176.192 176.094 -0.193 0.000 1.044 402 V CA 0.209 62.448 62.300 -0.101 0.000 1.095 402 V CB 0.928 32.729 31.823 -0.037 0.000 0.952 402 V HN 0.964 nan 8.190 nan 0.000 0.485 403 A N 3.304 125.927 122.820 -0.330 0.000 2.530 403 A HA 0.721 5.041 4.320 -0.001 0.000 0.288 403 A C -0.251 177.003 177.584 -0.550 0.000 1.172 403 A CA -0.350 51.424 52.037 -0.438 0.000 0.733 403 A CB 1.194 20.052 19.000 -0.237 0.000 1.320 403 A HN 0.872 nan 8.150 nan 0.000 0.419 404 D N -1.396 118.693 120.400 -0.520 0.000 4.044 404 D HA -0.143 4.496 4.640 -0.001 0.000 0.242 404 D C -0.954 175.000 176.300 -0.577 0.000 1.076 404 D CA 0.660 54.410 54.000 -0.417 0.000 1.171 404 D CB -1.143 39.511 40.800 -0.243 0.000 0.866 404 D HN 0.429 nan 8.370 nan 0.000 0.413 405 F N 0.661 120.474 119.950 -0.230 0.000 2.819 405 F HA 0.376 4.903 4.527 -0.001 0.000 0.294 405 F C 2.216 177.848 175.800 -0.280 0.000 1.166 405 F CA 0.088 57.910 58.000 -0.296 0.000 1.374 405 F CB 0.543 39.404 39.000 -0.231 0.000 0.956 405 F HN 0.351 nan 8.300 nan 0.000 0.509 406 G N -0.052 108.628 108.800 -0.200 0.000 2.498 406 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.219 406 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.219 406 G C 1.306 176.136 174.900 -0.116 0.000 1.119 406 G CA 0.739 45.713 45.100 -0.210 0.000 0.766 406 G HN 0.458 nan 8.290 nan 0.000 0.552 407 L N -0.201 120.953 121.223 -0.115 0.000 2.966 407 L HA 0.394 4.733 4.340 -0.001 0.000 0.262 407 L C 1.233 178.083 176.870 -0.034 0.000 1.165 407 L CA -0.420 54.386 54.840 -0.056 0.000 0.978 407 L CB 0.595 42.644 42.059 -0.016 0.000 1.337 407 L HN 0.120 nan 8.230 nan 0.000 0.563 408 A N 1.769 124.570 122.820 -0.032 0.000 2.473 408 A HA 0.363 4.682 4.320 -0.001 0.000 0.282 408 A C 0.171 177.845 177.584 0.150 0.000 1.163 408 A CA 0.319 52.402 52.037 0.077 0.000 0.827 408 A CB -0.221 18.881 19.000 0.171 0.000 1.098 408 A HN 0.324 nan 8.150 nan 0.000 0.515 409 R N 1.467 122.048 120.500 0.136 0.000 2.778 409 R HA 0.448 4.788 4.340 -0.001 0.000 0.277 409 R C -0.876 175.395 176.300 -0.048 0.000 0.977 409 R CA -1.096 55.047 56.100 0.071 0.000 0.950 409 R CB 1.524 31.826 30.300 0.004 0.000 1.165 409 R HN 0.557 nan 8.270 nan 0.000 0.474 410 L N 3.467 124.499 121.223 -0.319 0.000 2.395 410 L HA 0.304 4.644 4.340 -0.001 0.000 0.268 410 L C -0.214 176.474 176.870 -0.304 0.000 1.223 410 L CA 0.591 55.017 54.840 -0.690 0.000 1.093 410 L CB -0.171 41.390 42.059 -0.830 0.000 1.349 410 L HN 0.581 nan 8.230 nan 0.000 0.427 411 I N 1.370 121.834 120.570 -0.176 0.000 2.793 411 I HA 0.910 5.080 4.170 -0.001 0.000 0.313 411 I C 0.619 176.701 176.117 -0.057 0.000 0.998 411 I CA -0.147 61.108 61.300 -0.073 0.000 1.140 411 I CB 0.766 38.768 38.000 0.003 0.000 1.327 411 I HN 0.609 nan 8.210 nan 0.000 0.491 424 F N 1.555 121.580 119.950 0.124 0.000 2.480 424 F HA 0.404 4.931 4.527 -0.001 0.000 0.319 424 F C -1.022 174.865 175.800 0.144 0.000 1.230 424 F CA -1.862 56.226 58.000 0.146 0.000 1.285 424 F CB 0.502 39.652 39.000 0.249 0.000 1.208 424 F HN 0.254 nan 8.300 nan 0.000 0.579 425 P HA -0.002 nan 4.420 nan 0.000 0.258 425 P C 1.100 178.644 177.300 0.408 0.000 1.214 425 P CA 0.464 63.758 63.100 0.323 0.000 0.872 425 P CB 0.197 32.040 31.700 0.237 0.000 0.890 426 I N 3.538 124.277 120.570 0.283 0.000 2.248 426 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 426 I C 1.775 177.999 176.117 0.179 0.000 1.107 426 I CA 1.589 62.993 61.300 0.173 0.000 1.373 426 I CB 0.125 38.163 38.000 0.062 0.000 1.055 426 I HN 0.244 nan 8.210 nan 0.000 0.418 427 K N -0.189 120.368 120.400 0.261 0.000 2.360 427 K HA -0.156 4.163 4.320 -0.001 0.000 0.201 427 K C 1.374 178.071 176.600 0.161 0.000 1.046 427 K CA 1.212 57.581 56.287 0.137 0.000 0.945 427 K CB -0.077 32.401 32.500 -0.037 0.000 0.750 427 K HN 0.558 nan 8.250 nan 0.000 0.464 428 W N 0.903 122.365 121.300 0.270 0.000 3.008 428 W HA 0.133 4.792 4.660 -0.001 0.000 0.355 428 W C -0.166 176.549 176.519 0.327 0.000 1.095 428 W CA -0.207 57.336 57.345 0.331 0.000 1.738 428 W CB 0.661 30.282 29.460 0.269 0.000 1.091 428 W HN -0.202 nan 8.180 nan 0.000 0.574 429 T N 1.508 116.272 114.554 0.349 0.000 2.767 429 T HA 0.507 4.857 4.350 -0.001 0.000 0.288 429 T C 0.382 174.806 174.700 -0.460 0.000 0.963 429 T CA -0.318 61.804 62.100 0.037 0.000 1.019 429 T CB 2.001 70.885 68.868 0.026 0.000 0.923 429 T HN -0.014 nan 8.240 nan 0.000 0.468 430 A N 5.413 127.766 122.820 -0.779 0.000 2.531 430 A HA 0.308 4.628 4.320 -0.001 0.000 0.236 430 A C -1.125 175.856 177.584 -1.005 0.000 1.062 430 A CA -0.985 50.169 52.037 -1.472 0.000 0.760 430 A CB -0.188 18.357 19.000 -0.759 0.000 0.995 430 A HN 0.532 nan 8.150 nan 0.000 0.501 431 P HA -0.251 nan 4.420 nan 0.000 0.215 431 P C 1.435 178.404 177.300 -0.550 0.000 1.163 431 P CA 1.818 64.531 63.100 -0.646 0.000 0.894 431 P CB 0.052 31.443 31.700 -0.515 0.000 0.791 432 E N -0.013 119.920 120.200 -0.445 0.000 2.333 432 E HA -0.149 4.200 4.350 -0.001 0.000 0.198 432 E C 1.695 178.054 176.600 -0.402 0.000 1.007 432 E CA 1.706 57.918 56.400 -0.312 0.000 0.845 432 E CB -0.999 28.642 29.700 -0.099 0.000 0.766 432 E HN 0.197 nan 8.360 nan 0.000 0.507 433 A N 1.584 124.047 122.820 -0.596 0.000 1.878 433 A HA 0.342 4.661 4.320 -0.001 0.000 0.213 433 A C 2.478 179.611 177.584 -0.752 0.000 1.192 433 A CA 1.418 52.887 52.037 -0.947 0.000 0.619 433 A CB -0.559 17.577 19.000 -1.441 0.000 0.837 433 A HN 0.370 nan 8.150 nan 0.000 0.446 434 A N -0.321 122.163 122.820 -0.561 0.000 1.930 434 A HA 0.070 4.390 4.320 -0.001 0.000 0.217 434 A C 2.152 179.568 177.584 -0.280 0.000 1.175 434 A CA 1.413 53.259 52.037 -0.319 0.000 0.627 434 A CB -0.458 18.383 19.000 -0.265 0.000 0.815 434 A HN 0.442 nan 8.150 nan 0.000 0.443 435 L N -2.548 118.399 121.223 -0.459 0.000 2.071 435 L HA -0.020 4.320 4.340 -0.001 0.000 0.201 435 L C 1.540 178.142 176.870 -0.447 0.000 1.076 435 L CA 0.870 55.359 54.840 -0.585 0.000 0.755 435 L CB -0.350 41.056 42.059 -1.089 0.000 0.915 435 L HN 0.475 nan 8.230 nan 0.000 0.445 436 Y N -0.070 120.164 120.300 -0.108 0.000 2.571 436 Y HA 0.386 4.936 4.550 -0.001 0.000 0.275 436 Y C 1.558 177.427 175.900 -0.052 0.000 1.179 436 Y CA -0.564 57.494 58.100 -0.070 0.000 1.242 436 Y CB -0.611 37.805 38.460 -0.073 0.000 1.126 436 Y HN 0.244 nan 8.280 nan 0.000 0.524 437 G N 1.343 110.147 108.800 0.007 0.000 2.296 437 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.282 437 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.282 437 G C 0.681 175.643 174.900 0.102 0.000 1.014 437 G CA 0.084 45.247 45.100 0.105 0.000 0.812 437 G HN 0.415 nan 8.290 nan 0.000 0.508 438 R N -0.145 120.308 120.500 -0.079 0.000 3.266 438 R HA 0.350 4.690 4.340 -0.001 0.000 0.224 438 R C -0.390 175.818 176.300 -0.153 0.000 1.525 438 R CA -0.421 55.655 56.100 -0.040 0.000 1.364 438 R CB -0.373 29.918 30.300 -0.015 0.000 1.276 438 R HN 0.177 nan 8.270 nan 0.000 0.660 439 F N 1.133 121.045 119.950 -0.062 0.000 2.420 439 F HA 0.162 4.688 4.527 -0.001 0.000 0.352 439 F C 1.218 177.018 175.800 -0.002 0.000 1.108 439 F CA 0.252 58.216 58.000 -0.060 0.000 1.162 439 F CB 1.415 40.359 39.000 -0.094 0.000 1.118 439 F HN 0.289 nan 8.300 nan 0.000 0.510 440 T N 0.035 114.684 114.554 0.158 0.000 2.778 440 T HA 0.333 4.683 4.350 -0.001 0.000 0.293 440 T C 0.440 175.250 174.700 0.183 0.000 1.144 440 T CA -0.709 61.475 62.100 0.140 0.000 1.010 440 T CB 0.996 69.915 68.868 0.083 0.000 1.325 440 T HN 0.346 nan 8.240 nan 0.000 0.515 441 I N 0.650 121.325 120.570 0.175 0.000 2.614 441 I HA 0.064 4.234 4.170 -0.001 0.000 0.258 441 I C 1.826 178.099 176.117 0.261 0.000 1.189 441 I CA 1.374 62.823 61.300 0.248 0.000 1.462 441 I CB -0.477 37.654 38.000 0.217 0.000 1.092 441 I HN 0.488 nan 8.210 nan 0.000 0.442 442 K N 0.191 120.686 120.400 0.158 0.000 2.228 442 K HA 0.069 4.389 4.320 -0.001 0.000 0.202 442 K C 2.267 178.967 176.600 0.166 0.000 1.051 442 K CA 1.255 57.611 56.287 0.115 0.000 0.960 442 K CB -0.552 31.988 32.500 0.068 0.000 0.743 442 K HN 0.531 nan 8.250 nan 0.000 0.458 443 S N 1.085 116.876 115.700 0.152 0.000 2.406 443 S HA -0.088 4.382 4.470 -0.001 0.000 0.228 443 S C 1.428 176.207 174.600 0.299 0.000 1.020 443 S CA 0.897 59.175 58.200 0.130 0.000 0.965 443 S CB -0.111 63.049 63.200 -0.066 0.000 0.798 443 S HN 0.103 nan 8.310 nan 0.000 0.488 444 D N 1.584 122.199 120.400 0.357 0.000 2.178 444 D HA 0.014 4.653 4.640 -0.001 0.000 0.202 444 D C 2.001 178.656 176.300 0.592 0.000 0.974 444 D CA 0.636 54.931 54.000 0.491 0.000 0.841 444 D CB -0.382 40.724 40.800 0.509 0.000 0.953 444 D HN 0.308 nan 8.370 nan 0.000 0.478 445 V N 0.857 120.981 119.914 0.350 0.000 2.515 445 V HA -0.176 3.944 4.120 -0.001 0.000 0.250 445 V C 2.076 178.305 176.094 0.225 0.000 1.058 445 V CA 1.052 63.334 62.300 -0.030 0.000 1.064 445 V CB -0.318 31.336 31.823 -0.281 0.000 0.675 445 V HN 0.398 nan 8.190 nan 0.000 0.461 446 W N 1.038 122.447 121.300 0.180 0.000 2.379 446 W HA -0.154 4.506 4.660 -0.000 0.000 0.307 446 W C 2.451 179.210 176.519 0.399 0.000 1.200 446 W CA 1.834 59.356 57.345 0.296 0.000 1.297 446 W CB -0.619 28.979 29.460 0.230 0.000 1.140 446 W HN 0.325 nan 8.180 nan 0.000 0.507 447 S N 0.992 117.139 115.700 0.745 0.000 2.370 447 S HA -0.253 4.217 4.470 -0.001 0.000 0.226 447 S C 1.613 176.534 174.600 0.535 0.000 1.033 447 S CA 1.731 60.334 58.200 0.672 0.000 1.011 447 S CB -1.164 62.382 63.200 0.577 0.000 0.852 447 S HN 0.324 nan 8.310 nan 0.000 0.457 448 F N 2.571 122.727 119.950 0.342 0.000 2.161 448 F HA -0.039 4.487 4.527 -0.001 0.000 0.300 448 F C 2.261 178.123 175.800 0.103 0.000 1.089 448 F CA 1.214 59.361 58.000 0.245 0.000 1.282 448 F CB -0.861 38.318 39.000 0.298 0.000 1.010 448 F HN 0.229 nan 8.300 nan 0.000 0.485 449 G N 0.732 109.596 108.800 0.106 0.000 2.422 449 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 449 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 449 G C 1.593 176.506 174.900 0.021 0.000 1.146 449 G CA 1.029 45.968 45.100 -0.269 0.000 0.769 449 G HN 0.360 nan 8.290 nan 0.000 0.547 450 I N 0.488 121.250 120.570 0.321 0.000 2.439 450 I HA 0.034 4.203 4.170 -0.001 0.000 0.251 450 I C 2.569 178.735 176.117 0.081 0.000 1.139 450 I CA 0.504 61.932 61.300 0.213 0.000 1.438 450 I CB -0.964 37.063 38.000 0.046 0.000 1.085 450 I HN 0.171 nan 8.210 nan 0.000 0.427 451 L N 0.400 121.683 121.223 0.100 0.000 2.141 451 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 451 L C 2.518 179.299 176.870 -0.149 0.000 1.094 451 L CA 0.983 55.848 54.840 0.041 0.000 0.763 451 L CB -0.033 42.016 42.059 -0.017 0.000 0.908 451 L HN 0.159 nan 8.230 nan 0.000 0.437 452 L N -0.540 120.499 121.223 -0.307 0.000 2.083 452 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 452 L C 2.719 179.504 176.870 -0.143 0.000 1.083 452 L CA 1.885 56.540 54.840 -0.308 0.000 0.752 452 L CB -0.917 40.913 42.059 -0.382 0.000 0.899 452 L HN 0.487 nan 8.230 nan 0.000 0.433 453 T N -3.424 111.088 114.554 -0.069 0.000 2.857 453 T HA -0.164 4.186 4.350 -0.001 0.000 0.266 453 T C 1.566 176.251 174.700 -0.024 0.000 1.048 453 T CA 1.042 63.125 62.100 -0.027 0.000 1.139 453 T CB -0.240 68.628 68.868 -0.001 0.000 0.874 453 T HN 0.372 nan 8.240 nan 0.000 0.455 454 E N 1.001 121.202 120.200 0.002 0.000 2.110 454 E HA -0.013 4.337 4.350 -0.001 0.000 0.193 454 E C 2.211 178.830 176.600 0.031 0.000 0.988 454 E CA 1.051 57.481 56.400 0.050 0.000 0.804 454 E CB -0.329 29.458 29.700 0.145 0.000 0.745 454 E HN 0.491 nan 8.360 nan 0.000 0.458 455 L N 0.589 121.811 121.223 -0.002 0.000 2.109 455 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 455 L C 2.597 179.467 176.870 -0.000 0.000 1.086 455 L CA 1.490 56.328 54.840 -0.002 0.000 0.760 455 L CB -0.399 41.636 42.059 -0.041 0.000 0.910 455 L HN 0.256 nan 8.230 nan 0.000 0.437 456 T N -5.349 109.195 114.554 -0.017 0.000 3.129 456 T HA -0.020 4.329 4.350 -0.001 0.000 0.251 456 T C 1.245 175.946 174.700 0.001 0.000 1.117 456 T CA 0.792 62.888 62.100 -0.006 0.000 1.034 456 T CB -0.339 68.519 68.868 -0.016 0.000 0.968 456 T HN 0.376 nan 8.240 nan 0.000 0.526 457 T N -1.302 113.252 114.554 0.000 0.000 3.132 457 T HA 0.316 4.665 4.350 -0.001 0.000 0.274 457 T C 0.277 174.980 174.700 0.005 0.000 1.011 457 T CA -0.710 61.389 62.100 -0.001 0.000 0.899 457 T CB -0.099 68.764 68.868 -0.009 0.000 1.089 457 T HN 0.105 nan 8.240 nan 0.000 0.543 458 K N 1.137 121.544 120.400 0.011 0.000 3.096 458 K HA -0.173 4.147 4.320 -0.001 0.000 0.266 458 K C 1.128 177.741 176.600 0.022 0.000 1.043 458 K CA 0.788 57.081 56.287 0.010 0.000 0.758 458 K CB -2.363 30.128 32.500 -0.015 0.000 1.260 458 K HN 1.269 nan 8.250 nan 0.000 0.481 459 G N -0.192 108.635 108.800 0.044 0.000 2.143 459 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.249 459 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.249 459 G C 0.015 174.961 174.900 0.076 0.000 0.981 459 G CA 0.268 45.411 45.100 0.071 0.000 0.665 459 G HN 0.235 nan 8.290 nan 0.000 0.528 460 R N 0.050 120.578 120.500 0.048 0.000 2.543 460 R HA 0.418 4.757 4.340 -0.001 0.000 0.277 460 R C 0.993 177.325 176.300 0.053 0.000 1.074 460 R CA -0.548 55.577 56.100 0.041 0.000 1.076 460 R CB 0.595 30.902 30.300 0.011 0.000 0.993 460 R HN 0.189 nan 8.270 nan 0.000 0.459 461 V N 5.617 125.573 119.914 0.071 0.000 2.788 461 V HA 0.011 4.131 4.120 -0.001 0.000 0.307 461 V C -1.674 174.386 176.094 -0.056 0.000 1.069 461 V CA -0.705 61.640 62.300 0.074 0.000 1.173 461 V CB 0.309 32.200 31.823 0.112 0.000 0.925 461 V HN 0.623 nan 8.190 nan 0.000 0.492 462 P HA 0.218 nan 4.420 nan 0.000 0.272 462 P C -0.737 176.466 177.300 -0.162 0.000 1.230 462 P CA -0.184 62.701 63.100 -0.359 0.000 0.788 462 P CB 0.055 31.365 31.700 -0.649 0.000 0.949 463 Y N -1.425 118.805 120.300 -0.116 0.000 3.078 463 Y HA -0.179 4.371 4.550 -0.001 0.000 0.202 463 Y C -0.828 175.045 175.900 -0.046 0.000 1.322 463 Y CA 0.054 58.122 58.100 -0.054 0.000 1.118 463 Y CB -2.563 35.852 38.460 -0.073 0.000 1.343 463 Y HN 0.493 nan 8.280 nan 0.000 0.499 464 P HA -0.235 nan 4.420 nan 0.000 0.216 464 P C 1.637 178.958 177.300 0.035 0.000 1.154 464 P CA 2.307 65.427 63.100 0.032 0.000 0.865 464 P CB 0.001 31.706 31.700 0.009 0.000 0.789 465 G N -0.613 108.207 108.800 0.034 0.000 3.124 465 G HA2 0.283 4.243 3.960 -0.001 0.000 0.212 465 G HA3 0.283 4.243 3.960 -0.001 0.000 0.212 465 G C 0.806 175.702 174.900 -0.007 0.000 1.181 465 G CA -0.067 45.039 45.100 0.009 0.000 0.803 465 G HN 0.359 nan 8.290 nan 0.000 0.529 466 M N -0.895 118.710 119.600 0.008 0.000 2.622 466 M HA 0.638 5.117 4.480 -0.001 0.000 0.276 466 M C -0.542 175.750 176.300 -0.013 0.000 1.265 466 M CA -1.181 54.105 55.300 -0.024 0.000 0.850 466 M CB 1.955 34.511 32.600 -0.074 0.000 1.720 466 M HN -0.119 nan 8.290 nan 0.000 0.465 467 V N -0.755 119.140 119.914 -0.032 0.000 3.134 467 V HA 0.487 4.607 4.120 -0.001 0.000 0.313 467 V C 0.913 176.980 176.094 -0.045 0.000 1.069 467 V CA -0.336 61.952 62.300 -0.020 0.000 1.048 467 V CB 0.820 32.634 31.823 -0.016 0.000 1.119 467 V HN 1.013 nan 8.190 nan 0.000 0.461 468 N N 0.844 119.531 118.700 -0.021 0.000 2.058 468 N HA -0.225 4.514 4.740 -0.001 0.000 0.200 468 N C 1.709 177.176 175.510 -0.072 0.000 1.033 468 N CA 2.494 55.525 53.050 -0.032 0.000 0.880 468 N CB -0.656 37.834 38.487 0.005 0.000 1.069 468 N HN 0.744 nan 8.380 nan 0.000 0.461 469 R N 1.057 121.522 120.500 -0.059 0.000 2.148 469 R HA 0.090 4.429 4.340 -0.001 0.000 0.227 469 R C 1.865 178.106 176.300 -0.097 0.000 1.103 469 R CA 0.823 56.879 56.100 -0.072 0.000 0.983 469 R CB -0.166 30.104 30.300 -0.050 0.000 0.874 469 R HN 0.475 nan 8.270 nan 0.000 0.451 470 E N -0.699 119.439 120.200 -0.103 0.000 2.110 470 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 470 E C 1.731 178.222 176.600 -0.182 0.000 0.988 470 E CA 1.391 57.715 56.400 -0.126 0.000 0.804 470 E CB 0.060 29.687 29.700 -0.121 0.000 0.745 470 E HN 0.089 nan 8.360 nan 0.000 0.458 471 V N 1.313 121.089 119.914 -0.229 0.000 2.343 471 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 471 V C 2.264 178.178 176.094 -0.300 0.000 1.051 471 V CA 1.220 63.293 62.300 -0.378 0.000 1.036 471 V CB -0.388 31.120 31.823 -0.525 0.000 0.654 471 V HN 0.218 nan 8.190 nan 0.000 0.451 472 L N 1.810 122.905 121.223 -0.212 0.000 1.970 472 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 472 L C 2.309 179.099 176.870 -0.134 0.000 1.071 472 L CA 2.700 57.436 54.840 -0.172 0.000 0.751 472 L CB -0.936 41.038 42.059 -0.140 0.000 0.889 472 L HN 0.656 nan 8.230 nan 0.000 0.432 473 D N -2.437 117.898 120.400 -0.109 0.000 2.277 473 D HA -0.177 4.462 4.640 -0.001 0.000 0.208 473 D C 1.844 178.109 176.300 -0.058 0.000 0.962 473 D CA 0.628 54.583 54.000 -0.075 0.000 0.865 473 D CB -0.430 40.333 40.800 -0.062 0.000 0.939 473 D HN 0.375 nan 8.370 nan 0.000 0.510 474 Q N 0.511 120.259 119.800 -0.087 0.000 2.016 474 Q HA -0.047 4.292 4.340 -0.001 0.000 0.200 474 Q C 2.495 178.533 176.000 0.063 0.000 0.978 474 Q CA 0.921 56.687 55.803 -0.062 0.000 0.833 474 Q CB -0.343 28.279 28.738 -0.193 0.000 0.895 474 Q HN 0.282 nan 8.270 nan 0.000 0.427 475 V N 1.592 121.527 119.914 0.034 0.000 2.407 475 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 475 V C 2.257 178.399 176.094 0.079 0.000 1.055 475 V CA 1.513 63.876 62.300 0.104 0.000 1.049 475 V CB -0.400 31.457 31.823 0.057 0.000 0.662 475 V HN 0.275 nan 8.190 nan 0.000 0.455 476 E N 0.397 120.603 120.200 0.010 0.000 2.153 476 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 476 E C 2.199 178.821 176.600 0.036 0.000 0.988 476 E CA 0.842 57.245 56.400 0.005 0.000 0.811 476 E CB -0.218 29.463 29.700 -0.032 0.000 0.746 476 E HN 0.550 nan 8.360 nan 0.000 0.466 477 R N -0.520 120.006 120.500 0.044 0.000 2.328 477 R HA 0.064 4.404 4.340 -0.001 0.000 0.206 477 R C 1.077 177.428 176.300 0.085 0.000 0.990 477 R CA 0.538 56.670 56.100 0.054 0.000 1.085 477 R CB 0.120 30.444 30.300 0.041 0.000 0.998 477 R HN 0.218 nan 8.270 nan 0.000 0.484 478 G N 0.251 109.111 108.800 0.100 0.000 2.175 478 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.244 478 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.244 478 G C -0.113 174.855 174.900 0.113 0.000 0.982 478 G CA -0.135 45.026 45.100 0.100 0.000 0.641 478 G HN 0.442 nan 8.290 nan 0.000 0.527 479 Y N 2.552 122.876 120.300 0.040 0.000 2.411 479 Y HA 0.616 5.165 4.550 -0.001 0.000 0.333 479 Y C 0.561 176.491 175.900 0.050 0.000 1.186 479 Y CA -0.197 57.929 58.100 0.044 0.000 1.381 479 Y CB 0.546 39.024 38.460 0.030 0.000 1.273 479 Y HN 0.205 nan 8.280 nan 0.000 0.546 480 R N 5.994 125.974 120.500 -0.866 0.000 2.626 480 R HA 0.291 4.630 4.340 -0.001 0.000 0.274 480 R C -0.954 174.864 176.300 -0.804 0.000 1.031 480 R CA -1.079 54.650 56.100 -0.617 0.000 0.898 480 R CB 1.765 31.948 30.300 -0.195 0.000 1.222 480 R HN 0.872 nan 8.270 nan 0.000 0.455 481 M N 4.065 123.322 119.600 -0.572 0.000 2.252 481 M HA 0.082 4.562 4.480 -0.001 0.000 0.329 481 M C -1.565 174.702 176.300 -0.055 0.000 1.101 481 M CA -0.421 54.692 55.300 -0.312 0.000 1.117 481 M CB 0.229 32.626 32.600 -0.339 0.000 1.563 481 M HN 0.234 nan 8.290 nan 0.000 0.445 482 P HA 0.080 nan 4.420 nan 0.000 0.279 482 P C -0.872 176.181 177.300 -0.412 0.000 1.276 482 P CA -0.701 62.285 63.100 -0.190 0.000 0.801 482 P CB 0.616 32.248 31.700 -0.113 0.000 1.127 483 C N 2.161 121.018 119.300 -0.739 0.000 2.657 483 C HA 0.208 4.668 4.460 -0.001 0.000 0.404 483 C C -1.911 172.937 174.990 -0.236 0.000 1.369 483 C CA -1.002 57.632 59.018 -0.640 0.000 1.665 483 C CB -1.786 25.668 27.740 -0.477 0.000 2.453 483 C HN 0.392 nan 8.230 nan 0.000 0.599 484 P HA 0.179 nan 4.420 nan 0.000 0.267 484 P C -2.380 174.895 177.300 -0.041 0.000 1.200 484 P CA -0.593 62.469 63.100 -0.063 0.000 0.772 484 P CB 0.056 31.736 31.700 -0.033 0.000 0.855 485 P HA -0.059 nan 4.420 nan 0.000 0.263 485 P C -0.049 177.259 177.300 0.013 0.000 1.195 485 P CA 0.610 63.705 63.100 -0.009 0.000 0.762 485 P CB 0.332 32.029 31.700 -0.007 0.000 0.799 486 E N -1.540 118.676 120.200 0.026 0.000 4.028 486 E HA -0.192 4.158 4.350 -0.001 0.000 0.343 486 E C 0.066 176.718 176.600 0.088 0.000 0.700 486 E CA 0.436 56.872 56.400 0.059 0.000 1.288 486 E CB -1.867 27.871 29.700 0.063 0.000 1.677 486 E HN 0.594 nan 8.360 nan 0.000 0.424 487 C N 2.019 121.355 119.300 0.060 0.000 2.325 487 C HA 0.415 4.875 4.460 -0.001 0.000 0.347 487 C C -2.119 172.928 174.990 0.094 0.000 1.263 487 C CA -1.853 57.209 59.018 0.073 0.000 1.806 487 C CB -0.192 27.567 27.740 0.032 0.000 2.405 487 C HN 0.007 nan 8.230 nan 0.000 0.537 488 P HA 0.046 nan 4.420 nan 0.000 0.264 488 P C 0.767 178.154 177.300 0.144 0.000 1.183 488 P CA 0.504 63.704 63.100 0.168 0.000 0.763 488 P CB 0.478 32.330 31.700 0.252 0.000 0.807 489 E N 1.620 121.893 120.200 0.122 0.000 2.153 489 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 489 E C 1.805 178.493 176.600 0.146 0.000 0.988 489 E CA 1.708 58.184 56.400 0.128 0.000 0.811 489 E CB -0.337 29.421 29.700 0.096 0.000 0.746 489 E HN 0.554 nan 8.360 nan 0.000 0.466 490 S N 0.405 116.202 115.700 0.161 0.000 2.400 490 S HA -0.123 4.346 4.470 -0.001 0.000 0.232 490 S C 2.115 176.866 174.600 0.252 0.000 1.025 490 S CA 0.727 59.051 58.200 0.206 0.000 0.993 490 S CB -0.367 62.965 63.200 0.220 0.000 0.808 490 S HN 0.235 nan 8.310 nan 0.000 0.478 491 L N 0.641 121.995 121.223 0.218 0.000 2.131 491 L HA -0.036 4.303 4.340 -0.001 0.000 0.206 491 L C 2.900 179.754 176.870 -0.026 0.000 1.087 491 L CA 1.720 56.611 54.840 0.084 0.000 0.767 491 L CB -0.638 41.409 42.059 -0.020 0.000 0.917 491 L HN 0.572 nan 8.230 nan 0.000 0.441 492 H N -0.413 118.613 119.070 -0.074 0.000 2.421 492 H HA -0.236 4.319 4.556 -0.001 0.000 0.298 492 H C 1.687 176.903 175.328 -0.186 0.000 1.087 492 H CA 1.927 57.892 56.048 -0.138 0.000 1.330 492 H CB 0.272 29.994 29.762 -0.068 0.000 1.388 492 H HN 0.468 nan 8.280 nan 0.000 0.526 493 D N 0.210 120.500 120.400 -0.183 0.000 2.144 493 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 493 D C 2.409 178.502 176.300 -0.346 0.000 0.984 493 D CA 0.800 54.654 54.000 -0.244 0.000 0.834 493 D CB -0.195 40.558 40.800 -0.079 0.000 0.955 493 D HN 0.329 nan 8.370 nan 0.000 0.465 494 L N -0.073 120.950 121.223 -0.334 0.000 2.027 494 L HA -0.057 4.282 4.340 -0.001 0.000 0.206 494 L C 2.354 178.886 176.870 -0.563 0.000 1.074 494 L CA 1.572 56.141 54.840 -0.452 0.000 0.745 494 L CB -0.494 41.292 42.059 -0.454 0.000 0.898 494 L HN 0.157 nan 8.230 nan 0.000 0.433 495 M N -1.773 117.419 119.600 -0.680 0.000 2.073 495 M HA -0.335 4.145 4.480 -0.001 0.000 0.258 495 M C 2.408 177.823 176.300 -1.475 0.000 1.070 495 M CA 2.160 56.748 55.300 -1.187 0.000 1.103 495 M CB -0.967 30.873 32.600 -1.266 0.000 1.321 495 M HN 0.376 nan 8.290 nan 0.000 0.405 496 C N 0.210 118.911 119.300 -0.999 0.000 2.419 496 C HA -0.145 4.315 4.460 -0.001 0.000 0.281 496 C C 2.681 177.425 174.990 -0.411 0.000 1.336 496 C CA 0.850 59.524 59.018 -0.574 0.000 1.770 496 C CB -1.182 26.301 27.740 -0.428 0.000 1.929 496 C HN 0.563 nan 8.230 nan 0.000 0.509 497 Q N -1.008 118.528 119.800 -0.440 0.000 2.119 497 Q HA -0.167 4.173 4.340 -0.001 0.000 0.201 497 Q C 2.283 178.089 176.000 -0.323 0.000 0.972 497 Q CA 1.559 57.165 55.803 -0.328 0.000 0.847 497 Q CB -0.229 28.305 28.738 -0.341 0.000 0.903 497 Q HN 0.706 nan 8.270 nan 0.000 0.433 498 C N -0.487 118.524 119.300 -0.481 0.000 2.432 498 C HA -0.087 4.373 4.460 -0.001 0.000 0.282 498 C C 1.123 175.936 174.990 -0.295 0.000 1.388 498 C CA 0.012 58.779 59.018 -0.419 0.000 1.777 498 C CB -0.716 26.691 27.740 -0.555 0.000 1.882 498 C HN 0.606 nan 8.230 nan 0.000 0.520 499 W N 1.392 122.417 121.300 -0.458 0.000 3.151 499 W HA 0.359 5.018 4.660 -0.000 0.000 0.424 499 W C 0.539 176.931 176.519 -0.212 0.000 1.012 499 W CA -0.968 55.938 57.345 -0.731 0.000 2.018 499 W CB -1.080 27.794 29.460 -0.977 0.000 1.087 499 W HN 0.293 nan 8.180 nan 0.000 0.740 500 R N 1.292 121.870 120.500 0.130 0.000 2.491 500 R HA 0.049 4.388 4.340 -0.001 0.000 0.283 500 R C 1.770 178.224 176.300 0.257 0.000 1.072 500 R CA -0.059 56.124 56.100 0.139 0.000 1.048 500 R CB 1.194 31.518 30.300 0.039 0.000 0.983 500 R HN -0.010 nan 8.270 nan 0.000 0.450 501 K N 1.712 122.240 120.400 0.213 0.000 2.074 501 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 501 K C -0.275 176.399 176.600 0.124 0.000 1.048 501 K CA 1.640 58.037 56.287 0.183 0.000 0.926 501 K CB 0.059 32.628 32.500 0.114 0.000 0.713 501 K HN 0.498 nan 8.250 nan 0.000 0.444 502 D N 0.596 121.050 120.400 0.090 0.000 2.336 502 D HA 0.098 4.738 4.640 -0.001 0.000 0.249 502 D C -1.876 174.458 176.300 0.057 0.000 1.213 502 D CA -1.969 52.064 54.000 0.055 0.000 0.870 502 D CB 1.632 42.448 40.800 0.028 0.000 1.076 502 D HN 0.013 nan 8.370 nan 0.000 0.483 503 P HA -0.225 nan 4.420 nan 0.000 0.215 503 P C 1.103 178.417 177.300 0.022 0.000 1.163 503 P CA 1.236 64.367 63.100 0.051 0.000 0.894 503 P CB 0.154 31.873 31.700 0.031 0.000 0.791 504 E N -0.533 119.671 120.200 0.006 0.000 2.409 504 E HA -0.169 4.181 4.350 -0.001 0.000 0.198 504 E C 1.160 177.738 176.600 -0.036 0.000 1.024 504 E CA 1.078 57.469 56.400 -0.014 0.000 0.861 504 E CB -0.868 28.825 29.700 -0.012 0.000 0.788 504 E HN 0.308 nan 8.360 nan 0.000 0.521 505 E N 0.855 121.037 120.200 -0.032 0.000 2.474 505 E HA 0.110 4.459 4.350 -0.001 0.000 0.194 505 E C 0.216 176.759 176.600 -0.095 0.000 1.041 505 E CA 0.039 56.403 56.400 -0.060 0.000 0.874 505 E CB 0.060 29.736 29.700 -0.040 0.000 0.914 505 E HN 0.166 nan 8.360 nan 0.000 0.498 506 R N 1.805 122.260 120.500 -0.075 0.000 2.490 506 R HA 0.162 4.502 4.340 -0.001 0.000 0.280 506 R C -2.084 174.104 176.300 -0.187 0.000 1.077 506 R CA -1.387 54.642 56.100 -0.117 0.000 1.065 506 R CB 0.364 30.638 30.300 -0.044 0.000 1.003 506 R HN -0.022 nan 8.270 nan 0.000 0.470 507 P HA 0.007 nan 4.420 nan 0.000 0.273 507 P C -0.633 176.509 177.300 -0.263 0.000 1.250 507 P CA -0.312 62.592 63.100 -0.327 0.000 0.793 507 P CB 0.608 32.057 31.700 -0.418 0.000 1.011 508 T N -2.648 111.806 114.554 -0.167 0.000 2.918 508 T HA 0.290 4.639 4.350 -0.001 0.000 0.283 508 T C 1.004 175.617 174.700 -0.146 0.000 1.001 508 T CA -0.349 61.681 62.100 -0.117 0.000 1.041 508 T CB 0.074 68.948 68.868 0.009 0.000 1.028 508 T HN 0.108 nan 8.240 nan 0.000 0.511 509 F N 0.089 120.004 119.950 -0.059 0.000 2.293 509 F HA 0.084 4.610 4.527 -0.001 0.000 0.300 509 F C 2.567 178.324 175.800 -0.072 0.000 1.086 509 F CA 1.230 59.146 58.000 -0.140 0.000 1.375 509 F CB -0.376 38.528 39.000 -0.160 0.000 1.045 509 F HN 0.833 nan 8.300 nan 0.000 0.516 510 E N -0.568 119.720 120.200 0.147 0.000 2.072 510 E HA -0.286 4.064 4.350 -0.001 0.000 0.191 510 E C 2.186 178.843 176.600 0.096 0.000 0.985 510 E CA 1.276 57.742 56.400 0.110 0.000 0.801 510 E CB -0.387 29.375 29.700 0.103 0.000 0.750 510 E HN 0.533 nan 8.360 nan 0.000 0.452 511 Y N 1.096 121.388 120.300 -0.014 0.000 2.163 511 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 511 Y C 1.957 177.857 175.900 -0.000 0.000 1.136 511 Y CA 1.625 59.716 58.100 -0.015 0.000 1.147 511 Y CB -0.208 38.212 38.460 -0.067 0.000 0.987 511 Y HN 0.001 nan 8.280 nan 0.000 0.509 512 L N 0.367 121.607 121.223 0.028 0.000 2.012 512 L HA -0.299 4.041 4.340 -0.001 0.000 0.210 512 L C 2.744 179.609 176.870 -0.007 0.000 1.073 512 L CA 2.007 56.816 54.840 -0.052 0.000 0.748 512 L CB -0.897 41.048 42.059 -0.190 0.000 0.891 512 L HN 0.335 nan 8.230 nan 0.000 0.431 513 Q N 0.046 119.846 119.800 -0.000 0.000 2.077 513 Q HA -0.289 4.050 4.340 -0.001 0.000 0.206 513 Q C 2.272 178.283 176.000 0.019 0.000 0.989 513 Q CA 2.241 58.064 55.803 0.033 0.000 0.853 513 Q CB -0.137 28.628 28.738 0.046 0.000 0.907 513 Q HN 0.552 nan 8.270 nan 0.000 0.418 514 A N -0.032 122.774 122.820 -0.024 0.000 1.930 514 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 514 A C 1.818 179.360 177.584 -0.071 0.000 1.175 514 A CA 1.234 53.241 52.037 -0.050 0.000 0.627 514 A CB -0.877 18.079 19.000 -0.073 0.000 0.815 514 A HN 0.614 nan 8.150 nan 0.000 0.443 515 F N 0.513 120.282 119.950 -0.302 0.000 2.146 515 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 515 F C 1.828 177.573 175.800 -0.093 0.000 1.096 515 F CA 1.706 59.543 58.000 -0.271 0.000 1.275 515 F CB -0.160 38.581 39.000 -0.430 0.000 1.008 515 F HN 0.132 nan 8.300 nan 0.000 0.480 516 L N -0.057 121.237 121.223 0.118 0.000 2.109 516 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 516 L C 2.294 179.153 176.870 -0.017 0.000 1.086 516 L CA 1.310 56.163 54.840 0.022 0.000 0.760 516 L CB -0.761 41.355 42.059 0.094 0.000 0.910 516 L HN 0.137 nan 8.230 nan 0.000 0.437 517 E N 0.171 120.372 120.200 0.002 0.000 2.106 517 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 517 E C 1.101 177.695 176.600 -0.009 0.000 0.984 517 E CA 1.215 57.624 56.400 0.016 0.000 0.806 517 E CB -0.008 29.704 29.700 0.019 0.000 0.750 517 E HN 0.438 nan 8.360 nan 0.000 0.458 518 D N -0.644 119.710 120.400 -0.077 0.000 2.339 518 D HA -0.044 4.596 4.640 -0.001 0.000 0.217 518 D C 1.092 177.265 176.300 -0.211 0.000 1.050 518 D CA 0.020 53.951 54.000 -0.116 0.000 0.856 518 D CB -0.102 40.615 40.800 -0.138 0.000 0.922 518 D HN 0.124 nan 8.370 nan 0.000 0.518 519 Y N 0.915 120.947 120.300 -0.445 0.000 2.029 519 Y HA -0.353 4.197 4.550 -0.001 0.000 0.269 519 Y C 1.506 177.039 175.900 -0.611 0.000 1.201 519 Y CA 1.750 59.433 58.100 -0.694 0.000 1.115 519 Y CB -0.559 37.389 38.460 -0.852 0.000 0.945 519 Y HN -0.042 nan 8.280 nan 0.000 0.497 520 F N -1.316 118.515 119.950 -0.199 0.000 2.699 520 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 520 F C 2.187 177.882 175.800 -0.174 0.000 1.154 520 F CA 1.402 59.274 58.000 -0.214 0.000 1.457 520 F CB -0.496 38.464 39.000 -0.067 0.000 1.106 520 F HN 0.000 nan 8.300 nan 0.000 0.585 521 T N -2.458 112.056 114.554 -0.067 0.000 3.056 521 T HA -0.003 4.347 4.350 -0.001 0.000 0.241 521 T C 2.085 176.711 174.700 -0.123 0.000 1.006 521 T CA 0.903 62.971 62.100 -0.055 0.000 1.115 521 T CB 0.021 68.872 68.868 -0.028 0.000 0.939 521 T HN 0.021 nan 8.240 nan 0.000 0.462 522 S N 1.056 116.639 115.700 -0.196 0.000 2.425 522 S HA 0.019 4.489 4.470 -0.001 0.000 0.225 522 S C 1.998 176.440 174.600 -0.263 0.000 1.024 522 S CA 0.941 59.019 58.200 -0.203 0.000 0.951 522 S CB -0.046 63.032 63.200 -0.202 0.000 0.796 522 S HN 0.484 nan 8.310 nan 0.000 0.498 523 T N 0.456 114.739 114.554 -0.452 0.000 3.085 523 T HA 0.196 4.545 4.350 -0.001 0.000 0.241 523 T C 0.348 174.773 174.700 -0.459 0.000 0.988 523 T CA 0.212 62.028 62.100 -0.473 0.000 1.117 523 T CB 0.160 68.624 68.868 -0.673 0.000 0.978 523 T HN 0.032 nan 8.240 nan 0.000 0.454 524 E N 2.075 121.869 120.200 -0.678 0.000 3.312 524 E HA 0.217 4.567 4.350 -0.001 0.000 0.215 524 E C -1.999 174.558 176.600 -0.072 0.000 1.160 524 E CA -1.886 54.307 56.400 -0.346 0.000 1.267 524 E CB 1.090 30.551 29.700 -0.397 0.000 1.361 524 E HN 0.344 nan 8.360 nan 0.000 0.433 525 P HA -0.058 nan 4.420 nan 0.000 0.233 525 P C 0.610 177.950 177.300 0.067 0.000 1.167 525 P CA 0.652 63.766 63.100 0.025 0.000 0.770 525 P CB 0.670 32.359 31.700 -0.018 0.000 0.837 526 Q N -1.154 118.684 119.800 0.065 0.000 2.247 526 Q HA 0.069 4.409 4.340 -0.001 0.000 0.204 526 Q C 0.267 176.318 176.000 0.085 0.000 0.872 526 Q CA -0.715 55.121 55.803 0.055 0.000 0.951 526 Q CB -0.811 27.942 28.738 0.025 0.000 1.099 526 Q HN 0.360 nan 8.270 nan 0.000 0.501 527 Y N 2.458 122.797 120.300 0.065 0.000 2.717 527 Y HA -0.034 4.516 4.550 -0.001 0.000 0.330 527 Y C -0.240 175.693 175.900 0.054 0.000 1.217 527 Y CA 0.543 58.708 58.100 0.108 0.000 1.506 527 Y CB 0.464 39.081 38.460 0.262 0.000 1.268 527 Y HN -0.082 nan 8.280 nan 0.000 0.561 528 Q N 7.614 126.869 119.800 -0.908 0.000 2.323 528 Q HA 0.378 4.718 4.340 -0.001 0.000 0.271 528 Q C -2.480 172.952 176.000 -0.946 0.000 1.048 528 Q CA -2.324 53.022 55.803 -0.761 0.000 0.792 528 Q CB 1.741 30.289 28.738 -0.317 0.000 1.280 528 Q HN 0.608 nan 8.270 nan 0.000 0.441 529 P HA 0.063 nan 4.420 nan 0.000 0.264 529 P C -0.193 177.028 177.300 -0.131 0.000 1.179 529 P CA 0.426 63.378 63.100 -0.247 0.000 0.763 529 P CB 0.641 32.289 31.700 -0.085 0.000 0.806 530 G N 0.986 109.785 108.800 -0.002 0.000 3.209 530 G HA2 0.272 4.232 3.960 -0.001 0.000 0.236 530 G HA3 0.272 4.232 3.960 -0.001 0.000 0.236 530 G C 0.470 175.391 174.900 0.035 0.000 1.329 530 G CA -0.230 44.878 45.100 0.014 0.000 1.015 530 G HN 0.372 nan 8.290 nan 0.000 0.571 531 E N -0.562 119.657 120.200 0.032 0.000 2.072 531 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 531 E C 1.730 178.353 176.600 0.038 0.000 0.982 531 E CA 1.596 58.014 56.400 0.030 0.000 0.803 531 E CB 0.141 29.852 29.700 0.019 0.000 0.755 531 E HN 0.427 nan 8.360 nan 0.000 0.453 532 N N -1.280 117.446 118.700 0.043 0.000 2.297 532 N HA 0.181 4.921 4.740 -0.001 0.000 0.208 532 N C -0.001 175.549 175.510 0.067 0.000 1.176 532 N CA 0.107 53.180 53.050 0.038 0.000 0.882 532 N CB 1.449 39.947 38.487 0.019 0.000 1.134 532 N HN 0.098 nan 8.380 nan 0.000 0.489 533 L N 0.000 121.284 121.223 0.101 0.000 2.949 533 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 533 L CA 0.000 54.933 54.840 0.156 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