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 1xk9_1_B DATA FIRST_RESID 399 DATA SEQUENCE EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR XXXXXXIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYAS 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 399 E HA 0.000 nan 4.350 nan 0.000 0.291 399 E C 0.000 176.477 176.600 -0.205 0.000 1.382 399 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 399 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 400 F N 1.359 121.230 119.950 -0.132 0.000 2.660 400 F HA 0.290 4.817 4.527 0.000 0.000 0.297 400 F C 1.663 177.426 175.800 -0.062 0.000 1.132 400 F CA -0.118 57.803 58.000 -0.131 0.000 1.372 400 F CB 0.341 39.200 39.000 -0.235 0.000 1.003 400 F HN 0.603 nan 8.300 nan 0.000 0.524 401 L N -0.283 121.005 121.223 0.108 0.000 2.554 401 L HA 0.291 4.631 4.340 0.000 0.000 0.226 401 L C 1.507 178.515 176.870 0.230 0.000 1.137 401 L CA 0.383 55.346 54.840 0.205 0.000 0.863 401 L CB -0.955 41.164 42.059 0.100 0.000 0.985 401 L HN 0.361 nan 8.230 nan 0.000 0.451 402 G N 0.748 109.604 108.800 0.093 0.000 2.698 402 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 402 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 402 G C -0.906 174.014 174.900 0.034 0.000 1.352 402 G CA -0.425 44.697 45.100 0.036 0.000 0.879 402 G HN 0.312 nan 8.290 nan 0.000 0.567 403 D N 0.532 120.932 120.400 -0.000 0.000 2.225 403 D HA 0.654 5.295 4.640 0.000 0.000 0.249 403 D C 0.724 177.025 176.300 0.001 0.000 1.052 403 D CA 1.303 55.305 54.000 0.003 0.000 0.909 403 D CB 1.428 42.220 40.800 -0.013 0.000 1.186 403 D HN 1.638 nan 8.370 nan 0.000 0.431 404 G N -0.606 108.207 108.800 0.023 0.000 2.347 404 G HA2 0.459 4.419 3.960 0.000 0.000 0.321 404 G HA3 0.459 4.419 3.960 0.000 0.000 0.321 404 G C -0.057 174.879 174.900 0.061 0.000 1.412 404 G CA -0.548 44.569 45.100 0.029 0.000 0.990 404 G HN 0.637 nan 8.290 nan 0.000 0.637 405 G N -1.054 107.783 108.800 0.062 0.000 2.516 405 G HA2 0.472 4.432 3.960 0.000 0.000 0.276 405 G HA3 0.472 4.432 3.960 0.000 0.000 0.276 405 G C -0.329 174.632 174.900 0.101 0.000 1.390 405 G CA -0.115 45.025 45.100 0.068 0.000 1.050 405 G HN 0.643 nan 8.290 nan 0.000 0.519 406 D N -0.012 120.437 120.400 0.081 0.000 2.570 406 D HA 0.083 4.723 4.640 0.000 0.000 0.243 406 D C 0.440 176.797 176.300 0.096 0.000 1.171 406 D CA 0.362 54.413 54.000 0.085 0.000 0.879 406 D CB 0.861 41.674 40.800 0.022 0.000 1.143 406 D HN -0.038 nan 8.370 nan 0.000 0.511 407 V N 2.658 122.684 119.914 0.187 0.000 2.508 407 V HA 0.192 4.312 4.120 0.000 0.000 0.281 407 V C 0.643 176.731 176.094 -0.010 0.000 1.041 407 V CA 0.135 62.514 62.300 0.133 0.000 1.016 407 V CB 1.291 33.233 31.823 0.198 0.000 0.984 407 V HN 0.491 nan 8.190 nan 0.000 0.478 408 S N 5.374 121.011 115.700 -0.105 0.000 2.614 408 S HA 0.666 5.137 4.470 0.000 0.000 0.288 408 S C -0.886 173.636 174.600 -0.129 0.000 1.137 408 S CA -0.575 57.566 58.200 -0.099 0.000 0.992 408 S CB 0.556 63.736 63.200 -0.033 0.000 1.026 408 S HN 0.354 nan 8.310 nan 0.000 0.486 409 F N 3.343 123.319 119.950 0.044 0.000 2.429 409 F HA 0.585 5.112 4.527 0.000 0.000 0.348 409 F C 1.161 176.985 175.800 0.040 0.000 1.109 409 F CA 0.349 58.374 58.000 0.042 0.000 1.232 409 F CB 1.482 40.501 39.000 0.033 0.000 1.157 409 F HN 0.655 nan 8.300 nan 0.000 0.564 410 S N -0.838 115.002 115.700 0.234 0.000 2.587 410 S HA 0.251 4.721 4.470 0.000 0.000 0.269 410 S C 0.359 175.037 174.600 0.130 0.000 1.154 410 S CA -0.242 58.047 58.200 0.149 0.000 0.824 410 S CB 0.974 64.233 63.200 0.099 0.000 1.118 410 S HN 0.680 nan 8.310 nan 0.000 0.462 411 T N -0.192 114.420 114.554 0.097 0.000 2.929 411 T HA -0.006 4.345 4.350 0.000 0.000 0.271 411 T C 1.230 175.976 174.700 0.076 0.000 1.085 411 T CA 0.641 62.789 62.100 0.079 0.000 1.125 411 T CB -0.422 68.483 68.868 0.060 0.000 0.874 411 T HN 0.533 nan 8.240 nan 0.000 0.494 412 R N 1.847 122.392 120.500 0.075 0.000 2.320 412 R HA 0.447 4.788 4.340 0.000 0.000 0.211 412 R C 1.260 177.608 176.300 0.080 0.000 0.931 412 R CA 0.439 56.580 56.100 0.068 0.000 1.071 412 R CB -0.576 29.758 30.300 0.057 0.000 1.025 412 R HN 0.670 nan 8.270 nan 0.000 0.495 413 G N 0.011 108.871 108.800 0.100 0.000 2.576 413 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 413 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 413 G C -0.733 174.232 174.900 0.107 0.000 1.242 413 G CA -0.978 44.190 45.100 0.114 0.000 0.819 413 G HN -0.003 nan 8.290 nan 0.000 0.655 414 T N 3.463 118.083 114.554 0.110 0.000 2.784 414 T HA 0.345 4.695 4.350 0.000 0.000 0.291 414 T C 0.587 175.315 174.700 0.046 0.000 0.942 414 T CA -0.003 62.095 62.100 -0.002 0.000 1.161 414 T CB 0.831 69.640 68.868 -0.099 0.000 0.885 414 T HN 0.528 nan 8.240 nan 0.000 0.534 415 Q N 3.166 122.969 119.800 0.005 0.000 2.332 415 Q HA 0.132 4.472 4.340 0.000 0.000 0.263 415 Q C 0.725 176.777 176.000 0.085 0.000 0.979 415 Q CA -0.042 55.788 55.803 0.045 0.000 0.885 415 Q CB 0.352 29.105 28.738 0.025 0.000 1.218 415 Q HN 0.639 nan 8.270 nan 0.000 0.405 416 N N 0.872 119.634 118.700 0.104 0.000 2.776 416 N HA -0.195 4.545 4.740 0.000 0.000 0.249 416 N C -1.363 174.280 175.510 0.222 0.000 1.111 416 N CA 0.746 53.869 53.050 0.122 0.000 0.711 416 N CB -0.798 37.756 38.487 0.111 0.000 1.065 416 N HN 0.675 nan 8.380 nan 0.000 0.556 417 W N 1.441 122.727 121.300 -0.024 0.000 2.619 417 W HA 0.421 5.081 4.660 0.000 0.000 0.327 417 W C -0.222 176.298 176.519 0.003 0.000 1.027 417 W CA -0.170 57.165 57.345 -0.018 0.000 1.233 417 W CB 1.411 30.846 29.460 -0.042 0.000 1.370 417 W HN 0.066 nan 8.180 nan 0.000 0.453 418 T N 0.929 115.208 114.554 -0.459 0.000 2.901 418 T HA 0.258 4.608 4.350 0.000 0.000 0.293 418 T C 0.831 175.267 174.700 -0.440 0.000 1.084 418 T CA -0.266 61.656 62.100 -0.298 0.000 1.008 418 T CB 1.479 70.232 68.868 -0.191 0.000 1.170 418 T HN 0.497 nan 8.240 nan 0.000 0.509 419 V N -0.495 119.285 119.914 -0.223 0.000 2.490 419 V HA -0.099 4.021 4.120 0.000 0.000 0.250 419 V C 2.187 178.149 176.094 -0.220 0.000 1.061 419 V CA 2.297 64.488 62.300 -0.181 0.000 1.064 419 V CB -1.153 30.623 31.823 -0.078 0.000 0.670 419 V HN 1.045 nan 8.190 nan 0.000 0.461 420 E N 0.890 120.962 120.200 -0.213 0.000 2.047 420 E HA -0.294 4.056 4.350 0.000 0.000 0.191 420 E C 2.497 178.947 176.600 -0.250 0.000 0.987 420 E CA 1.546 57.837 56.400 -0.182 0.000 0.799 420 E CB -0.343 29.275 29.700 -0.137 0.000 0.752 420 E HN 0.676 nan 8.360 nan 0.000 0.449 421 R N 0.600 120.858 120.500 -0.403 0.000 2.092 421 R HA -0.090 4.250 4.340 0.000 0.000 0.231 421 R C 2.611 178.543 176.300 -0.613 0.000 1.119 421 R CA 1.018 56.816 56.100 -0.505 0.000 0.970 421 R CB -0.334 29.560 30.300 -0.677 0.000 0.864 421 R HN 0.335 nan 8.270 nan 0.000 0.440 422 L N 1.200 121.953 121.223 -0.783 0.000 2.042 422 L HA -0.180 4.161 4.340 0.000 0.000 0.210 422 L C 1.864 178.693 176.870 -0.068 0.000 1.076 422 L CA 1.790 56.409 54.840 -0.368 0.000 0.749 422 L CB -0.681 41.270 42.059 -0.179 0.000 0.893 422 L HN 0.358 nan 8.230 nan 0.000 0.432 423 L N -0.301 120.863 121.223 -0.099 0.000 2.093 423 L HA -0.238 4.102 4.340 0.000 0.000 0.208 423 L C 2.782 179.672 176.870 0.034 0.000 1.085 423 L CA 1.502 56.338 54.840 -0.007 0.000 0.755 423 L CB -0.488 41.548 42.059 -0.038 0.000 0.904 423 L HN 0.475 nan 8.230 nan 0.000 0.435 424 Q N 0.335 120.116 119.800 -0.032 0.000 2.079 424 Q HA -0.195 4.146 4.340 0.000 0.000 0.200 424 Q C 2.295 178.305 176.000 0.016 0.000 0.974 424 Q CA 1.628 57.421 55.803 -0.017 0.000 0.840 424 Q CB -0.044 28.661 28.738 -0.055 0.000 0.898 424 Q HN 0.472 nan 8.270 nan 0.000 0.430 425 A N 0.066 122.906 122.820 0.032 0.000 1.933 425 A HA -0.233 4.087 4.320 0.000 0.000 0.218 425 A C 1.796 179.413 177.584 0.054 0.000 1.175 425 A CA 1.761 53.852 52.037 0.089 0.000 0.628 425 A CB -0.924 18.214 19.000 0.230 0.000 0.814 425 A HN 0.675 nan 8.150 nan 0.000 0.444 426 H N -0.541 118.528 119.070 -0.002 0.000 2.321 426 H HA -0.034 4.523 4.556 0.000 0.000 0.300 426 H C 2.261 177.600 175.328 0.018 0.000 1.087 426 H CA 2.021 58.065 56.048 -0.006 0.000 1.319 426 H CB -0.147 29.655 29.762 0.065 0.000 1.379 426 H HN 0.396 nan 8.280 nan 0.000 0.501 427 R N -0.039 120.477 120.500 0.026 0.000 2.083 427 R HA -0.170 4.170 4.340 0.000 0.000 0.237 427 R C 2.512 178.791 176.300 -0.035 0.000 1.137 427 R CA 2.063 58.154 56.100 -0.016 0.000 0.951 427 R CB -0.086 30.232 30.300 0.031 0.000 0.851 427 R HN 0.552 nan 8.270 nan 0.000 0.434 428 Q N 0.097 119.893 119.800 -0.006 0.000 2.096 428 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 428 Q C 2.256 178.311 176.000 0.091 0.000 0.982 428 Q CA 1.407 57.224 55.803 0.023 0.000 0.850 428 Q CB -0.096 28.648 28.738 0.011 0.000 0.901 428 Q HN 0.357 nan 8.270 nan 0.000 0.422 429 L N 0.603 121.847 121.223 0.035 0.000 1.994 429 L HA -0.219 4.121 4.340 0.000 0.000 0.208 429 L C 2.295 179.207 176.870 0.070 0.000 1.071 429 L CA 1.340 56.173 54.840 -0.011 0.000 0.745 429 L CB -0.355 41.431 42.059 -0.456 0.000 0.892 429 L HN 0.247 nan 8.230 nan 0.000 0.431 430 E N -0.520 119.641 120.200 -0.066 0.000 2.110 430 E HA -0.251 4.100 4.350 0.000 0.000 0.193 430 E C 2.022 178.644 176.600 0.037 0.000 0.988 430 E CA 0.832 57.221 56.400 -0.018 0.000 0.804 430 E CB -0.109 29.519 29.700 -0.121 0.000 0.745 430 E HN 0.380 nan 8.360 nan 0.000 0.458 431 E N 1.296 121.517 120.200 0.036 0.000 2.268 431 E HA -0.152 4.198 4.350 0.000 0.000 0.195 431 E C 1.280 177.931 176.600 0.085 0.000 0.995 431 E CA 0.645 57.073 56.400 0.046 0.000 0.836 431 E CB 0.130 29.848 29.700 0.030 0.000 0.763 431 E HN 0.184 nan 8.360 nan 0.000 0.491 432 R N -1.033 119.567 120.500 0.166 0.000 2.388 432 R HA 0.151 4.491 4.340 0.000 0.000 0.247 432 R C 0.947 177.365 176.300 0.196 0.000 0.931 432 R CA 0.498 56.741 56.100 0.239 0.000 1.082 432 R CB 0.563 31.128 30.300 0.441 0.000 1.135 432 R HN 0.183 nan 8.270 nan 0.000 0.525 433 G N 0.560 109.423 108.800 0.104 0.000 2.132 433 G HA2 -0.293 3.667 3.960 0.000 0.000 0.234 433 G HA3 -0.293 3.667 3.960 0.000 0.000 0.234 433 G C -0.413 174.401 174.900 -0.142 0.000 0.989 433 G CA -0.281 44.800 45.100 -0.032 0.000 0.676 433 G HN 0.277 nan 8.290 nan 0.000 0.522 434 Y N -0.529 119.782 120.300 0.018 0.000 2.361 434 Y HA 0.585 5.136 4.550 0.000 0.000 0.332 434 Y C 0.673 176.647 175.900 0.123 0.000 1.101 434 Y CA -0.395 57.729 58.100 0.040 0.000 1.137 434 Y CB 2.151 40.592 38.460 -0.031 0.000 1.207 434 Y HN 0.587 nan 8.280 nan 0.000 0.463 435 V N 0.817 120.906 119.914 0.292 0.000 2.656 435 V HA 0.521 4.641 4.120 0.000 0.000 0.307 435 V C -0.870 175.304 176.094 0.133 0.000 1.051 435 V CA -1.294 61.136 62.300 0.216 0.000 0.893 435 V CB 1.518 33.352 31.823 0.018 0.000 0.999 435 V HN 0.617 nan 8.190 nan 0.000 0.426 436 F N 5.085 124.926 119.950 -0.181 0.000 2.529 436 F HA 0.534 5.061 4.527 0.000 0.000 0.365 436 F C 0.946 176.548 175.800 -0.330 0.000 1.102 436 F CA 0.537 58.137 58.000 -0.666 0.000 1.271 436 F CB 1.643 40.322 39.000 -0.534 0.000 1.120 436 F HN 0.590 nan 8.300 nan 0.000 0.579 437 V N 2.491 121.768 119.914 -1.063 0.000 3.337 437 V HA 0.752 4.872 4.120 0.000 0.000 0.307 437 V C 0.295 175.899 176.094 -0.817 0.000 1.505 437 V CA 0.334 62.225 62.300 -0.683 0.000 1.072 437 V CB -0.276 31.412 31.823 -0.225 0.000 0.929 437 V HN 1.386 nan 8.190 nan 0.000 0.455 438 G N -0.489 107.296 108.800 -1.692 0.000 2.359 438 G HA2 0.259 4.219 3.960 0.000 0.000 0.314 438 G HA3 0.259 4.219 3.960 0.000 0.000 0.314 438 G C -1.669 172.940 174.900 -0.485 0.000 1.364 438 G CA -0.715 43.862 45.100 -0.871 0.000 0.978 438 G HN 0.189 nan 8.290 nan 0.000 0.615 439 Y N -0.105 120.236 120.300 0.068 0.000 2.387 439 Y HA 0.698 5.248 4.550 0.000 0.000 0.330 439 Y C 0.491 176.468 175.900 0.129 0.000 1.133 439 Y CA -0.200 58.016 58.100 0.193 0.000 1.152 439 Y CB 2.094 40.688 38.460 0.223 0.000 1.215 439 Y HN 0.810 nan 8.280 nan 0.000 0.466 440 H N 0.562 119.752 119.070 0.200 0.000 2.744 440 H HA 0.580 5.136 4.556 0.000 0.000 0.339 440 H C -0.536 174.837 175.328 0.075 0.000 1.004 440 H CA -0.811 55.246 56.048 0.015 0.000 1.257 440 H CB 1.139 30.831 29.762 -0.117 0.000 1.552 440 H HN 0.827 nan 8.280 nan 0.000 0.522 441 G N 3.120 111.682 108.800 -0.397 0.000 2.343 441 G HA2 0.499 4.459 3.960 0.000 0.000 0.319 441 G HA3 0.499 4.459 3.960 0.000 0.000 0.319 441 G C -0.773 173.869 174.900 -0.430 0.000 1.126 441 G CA -0.196 44.749 45.100 -0.258 0.000 0.889 441 G HN 0.695 nan 8.290 nan 0.000 0.457 442 T N 0.340 114.740 114.554 -0.257 0.000 2.711 442 T HA 0.586 4.936 4.350 0.000 0.000 0.302 442 T C -0.905 173.751 174.700 -0.073 0.000 1.373 442 T CA -0.694 61.314 62.100 -0.152 0.000 1.000 442 T CB 0.622 69.385 68.868 -0.175 0.000 1.483 442 T HN 0.682 nan 8.240 nan 0.000 0.499 443 F N 1.716 121.628 119.950 -0.064 0.000 2.406 443 F HA 0.531 5.058 4.527 0.000 0.000 0.327 443 F C 1.213 176.950 175.800 -0.105 0.000 1.153 443 F CA -1.196 56.764 58.000 -0.067 0.000 1.218 443 F CB -0.363 38.618 39.000 -0.031 0.000 1.215 443 F HN 0.365 nan 8.300 nan 0.000 0.570 444 L N 1.059 122.296 121.223 0.024 0.000 2.011 444 L HA -0.272 4.068 4.340 0.000 0.000 0.225 444 L C 2.284 179.037 176.870 -0.196 0.000 1.084 444 L CA 1.993 56.783 54.840 -0.082 0.000 0.791 444 L CB -1.421 40.695 42.059 0.096 0.000 0.898 444 L HN 0.757 nan 8.230 nan 0.000 0.440 445 E N -1.014 119.160 120.200 -0.042 0.000 2.110 445 E HA -0.124 4.226 4.350 0.000 0.000 0.193 445 E C 2.232 178.652 176.600 -0.301 0.000 0.988 445 E CA 1.221 57.587 56.400 -0.056 0.000 0.804 445 E CB -0.457 29.355 29.700 0.187 0.000 0.745 445 E HN 0.516 nan 8.360 nan 0.000 0.458 446 A N 0.789 123.102 122.820 -0.846 0.000 1.968 446 A HA 0.028 4.348 4.320 0.000 0.000 0.217 446 A C 2.315 179.648 177.584 -0.419 0.000 1.169 446 A CA 1.524 53.128 52.037 -0.722 0.000 0.638 446 A CB -0.622 17.655 19.000 -1.204 0.000 0.812 446 A HN 0.278 nan 8.150 nan 0.000 0.446 447 A N -0.785 121.700 122.820 -0.559 0.000 1.898 447 A HA -0.157 4.163 4.320 0.000 0.000 0.216 447 A C 2.150 179.443 177.584 -0.485 0.000 1.181 447 A CA 2.003 53.638 52.037 -0.670 0.000 0.620 447 A CB -0.525 17.664 19.000 -1.352 0.000 0.819 447 A HN 0.509 nan 8.150 nan 0.000 0.442 448 Q N 0.166 119.772 119.800 -0.325 0.000 2.061 448 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 448 Q C 2.318 178.461 176.000 0.238 0.000 0.984 448 Q CA 2.381 58.329 55.803 0.241 0.000 0.846 448 Q CB -0.539 28.313 28.738 0.191 0.000 0.902 448 Q HN 0.587 nan 8.270 nan 0.000 0.421 449 S N -0.931 114.806 115.700 0.061 0.000 2.356 449 S HA -0.102 4.368 4.470 0.000 0.000 0.223 449 S C 1.900 176.542 174.600 0.070 0.000 1.032 449 S CA 1.271 59.511 58.200 0.066 0.000 1.005 449 S CB -0.371 62.830 63.200 0.002 0.000 0.867 449 S HN 0.482 nan 8.310 nan 0.000 0.449 450 I N 0.970 121.552 120.570 0.020 0.000 2.179 450 I HA -0.141 4.029 4.170 0.000 0.000 0.242 450 I C 2.362 178.492 176.117 0.023 0.000 1.088 450 I CA 1.136 62.437 61.300 0.003 0.000 1.357 450 I CB -0.432 37.579 38.000 0.017 0.000 1.051 450 I HN 0.211 nan 8.210 nan 0.000 0.409 451 V N 0.269 120.230 119.914 0.079 0.000 2.307 451 V HA -0.265 3.855 4.120 0.000 0.000 0.245 451 V C 2.057 178.058 176.094 -0.154 0.000 1.045 451 V CA 2.052 64.344 62.300 -0.013 0.000 1.024 451 V CB -0.540 31.333 31.823 0.083 0.000 0.651 451 V HN 0.260 nan 8.190 nan 0.000 0.449 452 F N 0.201 120.186 119.950 0.059 0.000 2.619 452 F HA 0.272 4.799 4.527 0.000 0.000 0.293 452 F C 2.134 177.952 175.800 0.029 0.000 1.119 452 F CA 0.966 58.994 58.000 0.046 0.000 1.445 452 F CB -0.371 38.660 39.000 0.053 0.000 1.119 452 F HN 0.189 nan 8.300 nan 0.000 0.573 453 G N -0.970 107.932 108.800 0.171 0.000 2.850 453 G HA2 0.444 4.404 3.960 0.000 0.000 0.211 453 G HA3 0.444 4.404 3.960 0.000 0.000 0.211 453 G C 0.582 175.503 174.900 0.034 0.000 1.124 453 G CA 0.334 45.489 45.100 0.092 0.000 0.769 453 G HN 0.574 nan 8.290 nan 0.000 0.535 454 G N -0.947 107.857 108.800 0.008 0.000 2.663 454 G HA2 0.058 4.018 3.960 0.000 0.000 0.686 454 G HA3 0.058 4.018 3.960 0.000 0.000 0.686 454 G C -0.417 174.438 174.900 -0.075 0.000 1.246 454 G CA -0.554 44.523 45.100 -0.040 0.000 0.795 454 G HN 0.746 nan 8.290 nan 0.000 0.627 455 V N 1.516 121.341 119.914 -0.149 0.000 2.715 455 V HA 0.635 4.755 4.120 0.000 0.000 0.299 455 V C 0.967 176.998 176.094 -0.104 0.000 1.054 455 V CA 0.836 63.003 62.300 -0.221 0.000 1.077 455 V CB 1.466 32.978 31.823 -0.518 0.000 0.972 455 V HN 1.011 nan 8.190 nan 0.000 0.484 456 R N 3.294 123.739 120.500 -0.092 0.000 2.542 456 R HA 0.560 4.900 4.340 0.000 0.000 0.284 456 R C -0.568 175.506 176.300 -0.377 0.000 1.167 456 R CA -0.453 55.560 56.100 -0.145 0.000 1.000 456 R CB 1.321 31.553 30.300 -0.113 0.000 1.229 456 R HN 0.856 nan 8.270 nan 0.000 0.416 457 A N 4.563 126.974 122.820 -0.681 0.000 2.546 457 A HA 0.301 4.621 4.320 0.000 0.000 0.243 457 A C -0.210 176.977 177.584 -0.661 0.000 1.063 457 A CA 0.228 51.439 52.037 -1.377 0.000 0.757 457 A CB 0.299 18.379 19.000 -1.533 0.000 0.991 457 A HN 0.844 nan 8.150 nan 0.000 0.503 466 W N 5.078 126.426 121.300 0.080 0.000 3.305 466 W HA 0.280 4.940 4.660 0.000 0.000 0.392 466 W C 1.294 177.920 176.519 0.178 0.000 1.121 466 W CA -0.336 57.068 57.345 0.097 0.000 1.909 466 W CB 0.042 29.579 29.460 0.129 0.000 1.065 466 W HN -0.008 nan 8.180 nan 0.000 0.714 467 R N 0.788 121.480 120.500 0.319 0.000 2.543 467 R HA 0.720 5.060 4.340 0.000 0.000 0.277 467 R C 0.408 176.834 176.300 0.209 0.000 1.074 467 R CA 0.490 56.813 56.100 0.372 0.000 1.076 467 R CB 0.769 31.309 30.300 0.400 0.000 0.993 467 R HN 0.064 nan 8.270 nan 0.000 0.459 468 G N 1.606 110.442 108.800 0.059 0.000 2.323 468 G HA2 0.178 4.138 3.960 0.000 0.000 0.291 468 G HA3 0.178 4.138 3.960 0.000 0.000 0.291 468 G C -2.031 172.345 174.900 -0.873 0.000 1.278 468 G CA -0.896 43.683 45.100 -0.868 0.000 0.860 468 G HN 0.467 nan 8.290 nan 0.000 0.504 469 F N 1.478 120.721 119.950 -1.178 0.000 2.391 469 F HA 0.723 5.250 4.527 0.000 0.000 0.359 469 F C -0.784 174.849 175.800 -0.278 0.000 1.122 469 F CA -1.487 56.080 58.000 -0.722 0.000 1.120 469 F CB 0.556 39.139 39.000 -0.695 0.000 1.142 469 F HN 0.300 nan 8.300 nan 0.000 0.483 470 Y N 7.222 127.182 120.300 -0.566 0.000 2.327 470 Y HA 0.499 5.050 4.550 0.000 0.000 0.336 470 Y C 0.450 176.118 175.900 -0.387 0.000 1.035 470 Y CA -0.764 57.097 58.100 -0.399 0.000 1.165 470 Y CB 0.654 38.925 38.460 -0.316 0.000 1.181 470 Y HN 0.503 nan 8.280 nan 0.000 0.494 471 I N -0.084 120.382 120.570 -0.173 0.000 3.343 471 I HA 1.069 5.239 4.170 0.000 0.000 0.315 471 I C -1.193 174.918 176.117 -0.009 0.000 1.153 471 I CA -1.592 59.662 61.300 -0.077 0.000 0.952 471 I CB 2.395 40.334 38.000 -0.102 0.000 1.287 471 I HN 0.463 nan 8.210 nan 0.000 0.472 472 A N 0.446 123.309 122.820 0.071 0.000 2.517 472 A HA 0.640 4.960 4.320 0.000 0.000 0.297 472 A C 0.306 178.004 177.584 0.190 0.000 1.050 472 A CA -0.080 52.025 52.037 0.113 0.000 0.694 472 A CB 1.166 20.250 19.000 0.141 0.000 1.277 472 A HN 1.102 nan 8.150 nan 0.000 0.400 473 G N 0.388 109.277 108.800 0.148 0.000 2.422 473 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 473 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 473 G C 0.434 175.537 174.900 0.338 0.000 1.146 473 G CA 1.218 46.434 45.100 0.194 0.000 0.769 473 G HN 0.755 nan 8.290 nan 0.000 0.547 474 D N 0.611 121.148 120.400 0.229 0.000 2.316 474 D HA 0.172 4.812 4.640 0.000 0.000 0.245 474 D C -0.997 175.371 176.300 0.113 0.000 1.171 474 D CA -2.183 51.913 54.000 0.159 0.000 0.856 474 D CB 2.069 42.924 40.800 0.091 0.000 1.090 474 D HN 0.062 nan 8.370 nan 0.000 0.476 475 P HA -0.135 nan 4.420 nan 0.000 0.220 475 P C 1.050 178.289 177.300 -0.100 0.000 1.148 475 P CA 0.701 63.574 63.100 -0.379 0.000 0.803 475 P CB 0.259 31.454 31.700 -0.841 0.000 0.782 476 A N -0.126 122.652 122.820 -0.070 0.000 1.972 476 A HA -0.154 4.166 4.320 0.000 0.000 0.219 476 A C 2.202 179.817 177.584 0.051 0.000 1.169 476 A CA 1.363 53.372 52.037 -0.047 0.000 0.635 476 A CB -1.473 17.485 19.000 -0.071 0.000 0.810 476 A HN 0.197 nan 8.150 nan 0.000 0.446 477 L N -0.523 120.750 121.223 0.082 0.000 2.044 477 L HA 0.098 4.438 4.340 0.000 0.000 0.205 477 L C 2.642 179.654 176.870 0.237 0.000 1.075 477 L CA 2.064 56.987 54.840 0.140 0.000 0.747 477 L CB -0.821 41.324 42.059 0.143 0.000 0.903 477 L HN 0.294 nan 8.230 nan 0.000 0.435 478 A N -1.529 121.423 122.820 0.219 0.000 1.972 478 A HA -0.278 4.042 4.320 0.000 0.000 0.219 478 A C 2.284 180.003 177.584 0.225 0.000 1.169 478 A CA 1.626 53.806 52.037 0.239 0.000 0.635 478 A CB -1.185 17.935 19.000 0.200 0.000 0.810 478 A HN 0.626 nan 8.150 nan 0.000 0.446 479 Y N 0.968 121.290 120.300 0.037 0.000 2.256 479 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 479 Y C 2.361 178.239 175.900 -0.036 0.000 1.155 479 Y CA 1.235 59.331 58.100 -0.006 0.000 1.203 479 Y CB -0.607 37.828 38.460 -0.042 0.000 0.980 479 Y HN 0.261 nan 8.280 nan 0.000 0.530 480 G N -1.531 107.330 108.800 0.102 0.000 2.479 480 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 480 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 480 G C 0.880 175.553 174.900 -0.380 0.000 1.115 480 G CA 1.006 46.006 45.100 -0.167 0.000 0.757 480 G HN 0.555 nan 8.290 nan 0.000 0.560 481 Y N -0.025 120.238 120.300 -0.062 0.000 2.458 481 Y HA 0.502 5.052 4.550 0.000 0.000 0.256 481 Y C 1.939 177.758 175.900 -0.135 0.000 1.159 481 Y CA -0.405 57.638 58.100 -0.094 0.000 1.261 481 Y CB 0.429 38.819 38.460 -0.117 0.000 1.119 481 Y HN 0.163 nan 8.280 nan 0.000 0.524 482 A N 1.982 124.743 122.820 -0.098 0.000 3.063 482 A HA 0.386 4.706 4.320 0.000 0.000 0.263 482 A C 0.147 177.640 177.584 -0.151 0.000 1.736 482 A CA -0.027 51.909 52.037 -0.168 0.000 1.408 482 A CB -1.193 17.620 19.000 -0.312 0.000 1.108 482 A HN 0.541 nan 8.150 nan 0.000 0.621 483 Q N -0.688 119.092 119.800 -0.033 0.000 2.756 483 Q HA 0.296 4.636 4.340 0.000 0.000 0.295 483 Q C -1.880 174.153 176.000 0.056 0.000 0.903 483 Q CA -1.158 54.640 55.803 -0.007 0.000 0.768 483 Q CB 0.453 29.157 28.738 -0.057 0.000 1.472 483 Q HN 0.181 nan 8.270 nan 0.000 0.416 484 D N 1.086 121.498 120.400 0.020 0.000 2.400 484 D HA 0.013 4.653 4.640 0.000 0.000 0.238 484 D C 0.482 176.743 176.300 -0.064 0.000 1.157 484 D CA 0.133 54.099 54.000 -0.057 0.000 0.889 484 D CB 0.914 41.665 40.800 -0.083 0.000 1.199 484 D HN 0.436 nan 8.370 nan 0.000 0.436 485 Q N 0.607 120.339 119.800 -0.113 0.000 2.396 485 Q HA 0.074 4.414 4.340 0.000 0.000 0.209 485 Q C -0.196 175.761 176.000 -0.072 0.000 0.906 485 Q CA 0.626 56.389 55.803 -0.066 0.000 0.927 485 Q CB 0.694 29.402 28.738 -0.050 0.000 1.069 485 Q HN 0.567 nan 8.270 nan 0.000 0.523 486 E N 0.829 120.969 120.200 -0.100 0.000 2.340 486 E HA 0.387 4.737 4.350 0.000 0.000 0.273 486 E C -2.561 173.994 176.600 -0.074 0.000 0.891 486 E CA -1.969 54.383 56.400 -0.079 0.000 0.757 486 E CB 2.199 31.848 29.700 -0.085 0.000 1.231 486 E HN -0.104 nan 8.360 nan 0.000 0.439 487 P HA 0.110 nan 4.420 nan 0.000 0.278 487 P C -0.970 176.304 177.300 -0.043 0.000 1.266 487 P CA -0.419 62.656 63.100 -0.043 0.000 0.807 487 P CB 0.754 32.436 31.700 -0.030 0.000 1.094 488 D N -0.603 119.777 120.400 -0.034 0.000 2.478 488 D HA 0.200 4.840 4.640 0.000 0.000 0.274 488 D C 1.306 177.593 176.300 -0.022 0.000 1.234 488 D CA -0.571 53.411 54.000 -0.030 0.000 1.069 488 D CB -0.613 40.175 40.800 -0.022 0.000 1.113 488 D HN 0.298 nan 8.370 nan 0.000 0.571 489 A N -0.863 121.946 122.820 -0.018 0.000 2.070 489 A HA -0.151 4.169 4.320 0.000 0.000 0.220 489 A C 1.974 179.551 177.584 -0.011 0.000 1.159 489 A CA 1.082 53.111 52.037 -0.014 0.000 0.656 489 A CB -0.607 18.386 19.000 -0.011 0.000 0.800 489 A HN 0.495 nan 8.150 nan 0.000 0.453 490 R N -1.723 118.772 120.500 -0.010 0.000 2.334 490 R HA 0.263 4.603 4.340 0.000 0.000 0.216 490 R C 1.164 177.459 176.300 -0.008 0.000 0.905 490 R CA 0.513 56.608 56.100 -0.007 0.000 1.064 490 R CB 0.129 30.426 30.300 -0.004 0.000 1.046 490 R HN 0.623 nan 8.270 nan 0.000 0.508 491 G N 1.812 110.605 108.800 -0.012 0.000 2.157 491 G HA2 -0.330 3.630 3.960 0.000 0.000 0.248 491 G HA3 -0.330 3.630 3.960 0.000 0.000 0.248 491 G C 0.019 174.912 174.900 -0.012 0.000 0.979 491 G CA -0.019 45.074 45.100 -0.012 0.000 0.650 491 G HN 0.355 nan 8.290 nan 0.000 0.529 492 R N 0.205 120.698 120.500 -0.012 0.000 2.308 492 R HA 0.661 5.001 4.340 0.000 0.000 0.305 492 R C -0.223 176.067 176.300 -0.015 0.000 1.053 492 R CA -0.547 55.548 56.100 -0.009 0.000 0.957 492 R CB 0.259 30.557 30.300 -0.004 0.000 1.022 492 R HN 0.230 nan 8.270 nan 0.000 0.461 493 I N 5.396 125.958 120.570 -0.013 0.000 2.420 493 I HA 0.333 4.503 4.170 0.000 0.000 0.282 493 I C -0.012 176.101 176.117 -0.007 0.000 1.019 493 I CA -0.766 60.523 61.300 -0.019 0.000 1.130 493 I CB 1.709 39.695 38.000 -0.023 0.000 1.262 493 I HN 0.571 nan 8.210 nan 0.000 0.454 494 R N 4.416 124.915 120.500 -0.001 0.000 2.531 494 R HA 0.261 4.601 4.340 0.000 0.000 0.273 494 R C 0.043 176.350 176.300 0.012 0.000 1.070 494 R CA -0.685 55.424 56.100 0.015 0.000 1.112 494 R CB 0.536 30.857 30.300 0.034 0.000 1.049 494 R HN 0.592 nan 8.270 nan 0.000 0.508 495 N N 0.339 119.046 118.700 0.012 0.000 2.503 495 N HA 0.113 4.854 4.740 0.000 0.000 0.267 495 N C 0.030 175.540 175.510 0.001 0.000 1.214 495 N CA -0.314 52.727 53.050 -0.016 0.000 0.959 495 N CB 1.047 39.529 38.487 -0.008 0.000 1.142 495 N HN 0.609 nan 8.380 nan 0.000 0.455 496 G N -0.543 108.231 108.800 -0.044 0.000 3.271 496 G HA2 0.674 4.634 3.960 0.000 0.000 0.174 496 G HA3 0.674 4.634 3.960 0.000 0.000 0.174 496 G C -1.167 173.717 174.900 -0.027 0.000 1.385 496 G CA -0.062 45.027 45.100 -0.019 0.000 0.979 496 G HN 0.902 nan 8.290 nan 0.000 0.610 497 A N -1.513 121.267 122.820 -0.066 0.000 2.594 497 A HA 0.682 5.002 4.320 0.000 0.000 0.295 497 A C -1.420 176.162 177.584 -0.003 0.000 1.071 497 A CA -0.509 51.536 52.037 0.014 0.000 0.685 497 A CB 1.044 20.098 19.000 0.090 0.000 1.285 497 A HN 0.531 nan 8.150 nan 0.000 0.405 498 L N 1.679 122.967 121.223 0.109 0.000 2.322 498 L HA 0.567 4.907 4.340 0.000 0.000 0.279 498 L C -0.948 176.079 176.870 0.261 0.000 1.036 498 L CA -0.869 54.074 54.840 0.172 0.000 0.807 498 L CB 1.376 43.571 42.059 0.225 0.000 1.226 498 L HN 0.516 nan 8.230 nan 0.000 0.433 499 L N 2.945 124.347 121.223 0.299 0.000 2.323 499 L HA 0.560 4.901 4.340 0.000 0.000 0.265 499 L C -0.194 176.901 176.870 0.376 0.000 1.012 499 L CA -0.598 54.428 54.840 0.310 0.000 0.820 499 L CB 1.899 44.126 42.059 0.280 0.000 1.334 499 L HN 0.534 nan 8.230 nan 0.000 0.427 500 R N 0.622 121.328 120.500 0.344 0.000 2.338 500 R HA 0.651 4.991 4.340 0.000 0.000 0.317 500 R C -1.060 175.459 176.300 0.366 0.000 0.968 500 R CA -0.683 55.639 56.100 0.369 0.000 0.849 500 R CB 1.881 32.437 30.300 0.425 0.000 1.128 500 R HN 0.283 nan 8.270 nan 0.000 0.448 501 V N 4.494 124.498 119.914 0.150 0.000 2.394 501 V HA 0.349 4.469 4.120 0.000 0.000 0.282 501 V C -0.800 175.245 176.094 -0.083 0.000 1.031 501 V CA -0.629 61.738 62.300 0.112 0.000 0.881 501 V CB 0.703 32.582 31.823 0.094 0.000 0.982 501 V HN 0.572 nan 8.190 nan 0.000 0.451 502 Y N 3.157 123.507 120.300 0.084 0.000 2.485 502 Y HA 0.746 5.296 4.550 0.000 0.000 0.345 502 Y C 0.106 176.105 175.900 0.165 0.000 0.998 502 Y CA -1.007 57.161 58.100 0.114 0.000 1.059 502 Y CB 2.255 40.767 38.460 0.087 0.000 1.234 502 Y HN 0.542 nan 8.280 nan 0.000 0.461 503 V N -0.303 119.799 119.914 0.313 0.000 3.001 503 V HA 0.778 4.898 4.120 0.000 0.000 0.314 503 V C -3.100 173.034 176.094 0.066 0.000 1.099 503 V CA -3.409 59.032 62.300 0.236 0.000 0.989 503 V CB 2.164 34.091 31.823 0.173 0.000 1.040 503 V HN 0.465 nan 8.190 nan 0.000 0.434 504 P HA 0.265 nan 4.420 nan 0.000 0.271 504 P C 0.686 177.834 177.300 -0.252 0.000 1.216 504 P CA -0.278 62.484 63.100 -0.565 0.000 0.776 504 P CB 0.477 31.918 31.700 -0.431 0.000 0.881 505 R N 1.500 121.858 120.500 -0.238 0.000 2.152 505 R HA -0.123 4.217 4.340 0.000 0.000 0.232 505 R C 1.554 177.793 176.300 -0.103 0.000 1.117 505 R CA 2.068 58.084 56.100 -0.140 0.000 0.981 505 R CB -1.316 28.919 30.300 -0.108 0.000 0.870 505 R HN 0.461 nan 8.270 nan 0.000 0.451 506 S N 0.118 115.756 115.700 -0.104 0.000 2.500 506 S HA -0.015 4.455 4.470 0.000 0.000 0.239 506 S C 1.643 176.232 174.600 -0.017 0.000 0.989 506 S CA 1.098 59.264 58.200 -0.057 0.000 0.951 506 S CB 0.023 63.188 63.200 -0.058 0.000 0.759 506 S HN 0.342 nan 8.310 nan 0.000 0.523 507 S N 1.090 116.789 115.700 -0.003 0.000 2.528 507 S HA 0.345 4.815 4.470 0.000 0.000 0.219 507 S C 1.490 176.204 174.600 0.190 0.000 0.985 507 S CA 0.015 58.272 58.200 0.096 0.000 0.914 507 S CB -0.338 62.951 63.200 0.148 0.000 0.776 507 S HN 0.483 nan 8.310 nan 0.000 0.526 508 L N 1.493 122.743 121.223 0.046 0.000 2.187 508 L HA -0.081 4.259 4.340 0.000 0.000 0.213 508 L C -0.998 175.931 176.870 0.099 0.000 1.100 508 L CA 1.042 55.880 54.840 -0.004 0.000 0.765 508 L CB -1.701 40.272 42.059 -0.143 0.000 0.904 508 L HN 0.185 nan 8.230 nan 0.000 0.437 509 P HA -0.127 nan 4.420 nan 0.000 0.221 509 P C 1.396 178.661 177.300 -0.058 0.000 1.145 509 P CA 1.409 64.503 63.100 -0.010 0.000 0.795 509 P CB -0.081 31.626 31.700 0.012 0.000 0.775 510 G N -2.315 106.526 108.800 0.070 0.000 2.985 510 G HA2 -0.003 3.958 3.960 0.000 0.000 0.209 510 G HA3 -0.003 3.958 3.960 0.000 0.000 0.209 510 G C -0.030 174.816 174.900 -0.091 0.000 1.165 510 G CA -0.137 44.996 45.100 0.055 0.000 0.776 510 G HN 0.131 nan 8.290 nan 0.000 0.541 511 F N 0.780 120.535 119.950 -0.325 0.000 2.424 511 F HA 0.562 5.089 4.527 0.000 0.000 0.356 511 F C -0.265 175.196 175.800 -0.566 0.000 1.110 511 F CA -0.928 56.838 58.000 -0.390 0.000 1.161 511 F CB 0.786 39.557 39.000 -0.382 0.000 1.115 511 F HN -0.027 nan 8.300 nan 0.000 0.507 512 Y N 1.984 122.197 120.300 -0.144 0.000 2.536 512 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 512 Y C -0.274 175.565 175.900 -0.102 0.000 1.000 512 Y CA -1.437 56.623 58.100 -0.066 0.000 1.051 512 Y CB 1.964 40.382 38.460 -0.071 0.000 1.259 512 Y HN 0.443 nan 8.280 nan 0.000 0.468 513 R N 0.000 120.600 120.500 0.167 0.000 2.686 513 R HA 0.844 5.184 4.340 0.000 0.000 0.283 513 R C -1.388 174.980 176.300 0.113 0.000 0.978 513 R CA -0.791 55.387 56.100 0.129 0.000 0.897 513 R CB 2.228 32.662 30.300 0.224 0.000 1.192 513 R HN 0.657 nan 8.270 nan 0.000 0.457 514 T N -0.237 114.361 114.554 0.074 0.000 2.896 514 T HA 0.256 4.606 4.350 0.000 0.000 0.297 514 T C 0.361 175.085 174.700 0.041 0.000 1.108 514 T CA -0.661 61.472 62.100 0.055 0.000 1.004 514 T CB 2.019 70.912 68.868 0.041 0.000 1.159 514 T HN 0.579 nan 8.240 nan 0.000 0.499 515 S N 1.829 117.549 115.700 0.034 0.000 2.461 515 S HA 0.175 4.645 4.470 0.000 0.000 0.228 515 S C 0.701 175.309 174.600 0.012 0.000 1.005 515 S CA -0.022 58.193 58.200 0.024 0.000 0.942 515 S CB -0.200 63.014 63.200 0.023 0.000 0.776 515 S HN 0.470 nan 8.310 nan 0.000 0.514 516 L N 2.295 123.526 121.223 0.012 0.000 2.436 516 L HA 0.261 4.601 4.340 0.000 0.000 0.265 516 L C 0.748 177.603 176.870 -0.024 0.000 1.168 516 L CA 0.403 55.244 54.840 0.002 0.000 0.815 516 L CB -0.383 41.687 42.059 0.019 0.000 1.109 516 L HN -0.015 nan 8.230 nan 0.000 0.462 517 T N 3.922 118.447 114.554 -0.048 0.000 2.799 517 T HA 0.232 4.582 4.350 0.000 0.000 0.296 517 T C 1.764 176.339 174.700 -0.208 0.000 0.947 517 T CA -0.260 61.779 62.100 -0.101 0.000 1.141 517 T CB 0.386 69.200 68.868 -0.090 0.000 0.891 517 T HN 0.341 nan 8.240 nan 0.000 0.533 518 L N 2.943 123.994 121.223 -0.287 0.000 1.913 518 L HA 0.013 4.354 4.340 0.000 0.000 0.217 518 L C 2.329 178.511 176.870 -1.147 0.000 1.086 518 L CA 0.833 55.312 54.840 -0.602 0.000 0.772 518 L CB -0.822 40.997 42.059 -0.400 0.000 0.887 518 L HN 0.673 nan 8.230 nan 0.000 0.432 519 A N 0.473 122.831 122.820 -0.770 0.000 3.146 519 A HA 0.368 4.688 4.320 0.000 0.000 0.260 519 A C 0.304 177.537 177.584 -0.584 0.000 2.029 519 A CA 0.971 52.566 52.037 -0.737 0.000 1.552 519 A CB -1.498 17.348 19.000 -0.256 0.000 0.824 519 A HN 0.474 nan 8.150 nan 0.000 0.602 520 A N 0.059 122.452 122.820 -0.711 0.000 2.590 520 A HA 0.659 4.979 4.320 0.000 0.000 0.294 520 A C -3.169 174.431 177.584 0.026 0.000 1.046 520 A CA -1.157 50.748 52.037 -0.221 0.000 0.684 520 A CB 0.393 19.306 19.000 -0.146 0.000 1.279 520 A HN 0.192 nan 8.150 nan 0.000 0.415 521 P HA 0.301 nan 4.420 nan 0.000 0.291 521 P C 0.816 178.204 177.300 0.146 0.000 1.287 521 P CA 0.815 64.044 63.100 0.215 0.000 0.767 521 P CB 0.382 32.164 31.700 0.137 0.000 1.290 522 E N -2.646 117.625 120.200 0.118 0.000 5.086 522 E HA -0.348 4.002 4.350 0.000 0.000 0.187 522 E C 1.126 177.782 176.600 0.093 0.000 1.056 522 E CA 1.132 57.580 56.400 0.078 0.000 2.105 522 E CB -1.812 27.917 29.700 0.049 0.000 1.787 522 E HN 0.399 nan 8.360 nan 0.000 0.445 523 A N -0.053 122.857 122.820 0.149 0.000 2.169 523 A HA 0.583 4.904 4.320 0.000 0.000 0.210 523 A C 2.090 179.835 177.584 0.269 0.000 1.168 523 A CA 1.252 53.392 52.037 0.171 0.000 0.813 523 A CB -0.069 19.007 19.000 0.127 0.000 0.861 523 A HN 0.466 nan 8.150 nan 0.000 0.481 524 A N 0.312 123.333 122.820 0.336 0.000 1.873 524 A HA 0.007 4.327 4.320 0.000 0.000 0.218 524 A C 2.377 179.947 177.584 -0.023 0.000 1.193 524 A CA 2.131 54.241 52.037 0.121 0.000 0.629 524 A CB -1.458 17.565 19.000 0.038 0.000 0.826 524 A HN 0.767 nan 8.150 nan 0.000 0.447 525 G N -0.692 108.109 108.800 0.001 0.000 2.440 525 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 525 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 525 G C 1.469 176.344 174.900 -0.041 0.000 1.154 525 G CA 1.499 46.580 45.100 -0.033 0.000 0.767 525 G HN 0.594 nan 8.290 nan 0.000 0.552 526 E N 0.265 120.461 120.200 -0.007 0.000 2.072 526 E HA -0.071 4.280 4.350 0.000 0.000 0.191 526 E C 2.616 179.185 176.600 -0.052 0.000 0.985 526 E CA 0.960 57.350 56.400 -0.017 0.000 0.801 526 E CB -0.414 29.295 29.700 0.015 0.000 0.750 526 E HN 0.198 nan 8.360 nan 0.000 0.452 527 V N 1.038 120.934 119.914 -0.031 0.000 2.343 527 V HA -0.241 3.879 4.120 0.000 0.000 0.247 527 V C 2.150 178.106 176.094 -0.230 0.000 1.051 527 V CA 2.241 64.487 62.300 -0.090 0.000 1.036 527 V CB -0.568 31.255 31.823 0.000 0.000 0.654 527 V HN 0.313 nan 8.190 nan 0.000 0.451 528 E N -0.162 119.901 120.200 -0.229 0.000 2.085 528 E HA -0.262 4.088 4.350 0.000 0.000 0.194 528 E C 2.445 178.887 176.600 -0.264 0.000 0.994 528 E CA 1.313 57.543 56.400 -0.284 0.000 0.801 528 E CB -0.220 29.354 29.700 -0.211 0.000 0.743 528 E HN 0.448 nan 8.360 nan 0.000 0.453 529 R N 0.647 121.035 120.500 -0.185 0.000 2.075 529 R HA -0.159 4.181 4.340 0.000 0.000 0.232 529 R C 2.316 178.488 176.300 -0.213 0.000 1.126 529 R CA 0.881 56.889 56.100 -0.154 0.000 0.963 529 R CB -0.175 30.067 30.300 -0.097 0.000 0.858 529 R HN 0.112 nan 8.270 nan 0.000 0.435 530 L N 1.295 122.363 121.223 -0.258 0.000 2.017 530 L HA -0.148 4.193 4.340 0.000 0.000 0.208 530 L C 2.055 178.474 176.870 -0.752 0.000 1.073 530 L CA 1.721 56.333 54.840 -0.379 0.000 0.745 530 L CB -0.362 41.513 42.059 -0.306 0.000 0.894 530 L HN 0.392 nan 8.230 nan 0.000 0.432 531 I N -3.334 116.795 120.570 -0.735 0.000 3.684 531 I HA 0.373 4.543 4.170 0.000 0.000 0.304 531 I C 1.417 177.209 176.117 -0.542 0.000 1.278 531 I CA 0.547 61.347 61.300 -0.832 0.000 1.272 531 I CB -0.861 36.692 38.000 -0.745 0.000 1.029 531 I HN 0.232 nan 8.210 nan 0.000 0.458 532 G N 1.924 110.490 108.800 -0.390 0.000 2.198 532 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 532 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 532 G C 0.077 174.932 174.900 -0.075 0.000 1.025 532 G CA 0.763 45.754 45.100 -0.182 0.000 0.769 532 G HN 1.140 nan 8.290 nan 0.000 0.507 533 H N -4.353 114.645 119.070 -0.121 0.000 2.969 533 H HA 0.642 5.198 4.556 0.000 0.000 0.304 533 H C -3.443 171.813 175.328 -0.120 0.000 1.400 533 H CA -1.622 54.367 56.048 -0.100 0.000 1.182 533 H CB -0.024 29.689 29.762 -0.083 0.000 1.865 533 H HN 0.092 nan 8.280 nan 0.000 0.512 534 P HA 0.160 nan 4.420 nan 0.000 0.275 534 P C -0.007 177.332 177.300 0.066 0.000 1.228 534 P CA -0.424 62.679 63.100 0.004 0.000 0.786 534 P CB 0.708 32.403 31.700 -0.009 0.000 0.927 535 L N 3.892 125.041 121.223 -0.123 0.000 2.474 535 L HA 0.249 4.589 4.340 0.000 0.000 0.259 535 L C -1.420 175.395 176.870 -0.092 0.000 1.232 535 L CA -1.524 53.217 54.840 -0.165 0.000 0.821 535 L CB -0.448 41.348 42.059 -0.437 0.000 1.108 535 L HN 0.348 nan 8.230 nan 0.000 0.495 536 P HA 0.070 nan 4.420 nan 0.000 0.273 536 P C -0.745 176.567 177.300 0.021 0.000 1.250 536 P CA -0.398 62.666 63.100 -0.060 0.000 0.793 536 P CB 0.531 32.243 31.700 0.019 0.000 1.011 537 L N 0.731 121.948 121.223 -0.009 0.000 2.483 537 L HA 0.110 4.450 4.340 0.000 0.000 0.276 537 L C 1.918 178.814 176.870 0.045 0.000 1.213 537 L CA 0.261 55.120 54.840 0.031 0.000 0.843 537 L CB -0.194 41.813 42.059 -0.085 0.000 1.107 537 L HN 0.450 nan 8.230 nan 0.000 0.487 538 R N 1.634 122.172 120.500 0.063 0.000 2.188 538 R HA 0.401 4.741 4.340 0.000 0.000 0.118 538 R C -0.035 176.259 176.300 -0.011 0.000 1.695 538 R CA -0.850 55.240 56.100 -0.017 0.000 1.482 538 R CB -0.155 30.052 30.300 -0.156 0.000 1.232 538 R HN 0.401 nan 8.270 nan 0.000 0.459 539 L N 3.035 124.253 121.223 -0.009 0.000 2.727 539 L HA 0.162 4.502 4.340 0.000 0.000 0.237 539 L C -1.477 175.384 176.870 -0.014 0.000 1.370 539 L CA -0.123 54.713 54.840 -0.008 0.000 1.248 539 L CB -0.824 41.239 42.059 0.008 0.000 1.556 539 L HN 0.552 nan 8.230 nan 0.000 0.420 540 D N 0.393 120.749 120.400 -0.072 0.000 2.665 540 D HA 0.748 5.388 4.640 0.000 0.000 0.287 540 D C -1.204 174.892 176.300 -0.339 0.000 1.266 540 D CA -0.544 53.374 54.000 -0.137 0.000 0.830 540 D CB 1.556 42.396 40.800 0.067 0.000 1.356 540 D HN 0.070 nan 8.370 nan 0.000 0.437 541 A N -0.645 121.869 122.820 -0.510 0.000 2.556 541 A HA 0.776 5.096 4.320 0.000 0.000 0.294 541 A C -1.741 175.623 177.584 -0.367 0.000 1.091 541 A CA -0.786 50.886 52.037 -0.608 0.000 0.704 541 A CB 1.444 19.732 19.000 -1.187 0.000 1.300 541 A HN 0.693 nan 8.150 nan 0.000 0.406 542 I N 0.095 120.490 120.570 -0.293 0.000 2.582 542 I HA 0.685 4.855 4.170 0.000 0.000 0.292 542 I C -0.698 175.307 176.117 -0.186 0.000 1.066 542 I CA 0.300 61.504 61.300 -0.159 0.000 1.053 542 I CB 2.474 40.440 38.000 -0.057 0.000 1.241 542 I HN 0.554 nan 8.210 nan 0.000 0.421 543 T N 5.590 120.064 114.554 -0.133 0.000 2.812 543 T HA 0.881 5.231 4.350 0.000 0.000 0.282 543 T C -0.348 174.347 174.700 -0.009 0.000 0.990 543 T CA -0.529 61.525 62.100 -0.077 0.000 0.960 543 T CB 1.371 70.226 68.868 -0.022 0.000 0.948 543 T HN 0.944 nan 8.240 nan 0.000 0.438 544 G N 3.206 111.994 108.800 -0.021 0.000 2.608 544 G HA2 0.644 4.604 3.960 0.000 0.000 0.291 544 G HA3 0.644 4.604 3.960 0.000 0.000 0.291 544 G C -3.418 171.469 174.900 -0.022 0.000 1.425 544 G CA -1.225 43.869 45.100 -0.011 0.000 0.787 544 G HN 0.398 nan 8.290 nan 0.000 0.484 545 P HA 0.201 nan 4.420 nan 0.000 0.269 545 P C -0.123 177.153 177.300 -0.040 0.000 1.209 545 P CA -0.084 63.007 63.100 -0.016 0.000 0.776 545 P CB 0.616 32.310 31.700 -0.011 0.000 0.876 546 E N 1.561 121.748 120.200 -0.021 0.000 2.318 546 E HA 0.109 4.459 4.350 0.000 0.000 0.265 546 E C 0.814 177.396 176.600 -0.031 0.000 1.069 546 E CA -0.659 55.726 56.400 -0.026 0.000 0.893 546 E CB 0.717 30.428 29.700 0.019 0.000 1.076 546 E HN 0.492 nan 8.360 nan 0.000 0.414 547 E N 2.532 122.704 120.200 -0.046 0.000 2.021 547 E HA -0.301 4.049 4.350 0.000 0.000 0.200 547 E C 0.229 176.817 176.600 -0.019 0.000 1.015 547 E CA 1.556 57.932 56.400 -0.040 0.000 0.824 547 E CB -0.353 29.319 29.700 -0.047 0.000 0.762 547 E HN 0.697 nan 8.360 nan 0.000 0.454 548 E N 0.299 120.494 120.200 -0.010 0.000 1.993 548 E HA 0.411 4.761 4.350 0.000 0.000 0.271 548 E C 0.371 176.972 176.600 0.002 0.000 1.008 548 E CA -0.122 56.275 56.400 -0.005 0.000 0.814 548 E CB 1.199 30.896 29.700 -0.005 0.000 1.098 548 E HN 0.414 nan 8.360 nan 0.000 0.407 549 G N 2.446 111.247 108.800 0.001 0.000 3.345 549 G HA2 -0.058 3.902 3.960 0.000 0.000 0.199 549 G HA3 -0.058 3.902 3.960 0.000 0.000 0.199 549 G C 1.032 175.936 174.900 0.006 0.000 1.057 549 G CA -0.138 44.965 45.100 0.005 0.000 0.865 549 G HN 1.494 nan 8.290 nan 0.000 0.449 550 G N 0.133 108.936 108.800 0.005 0.000 2.184 550 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 550 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 550 G C 0.412 175.320 174.900 0.014 0.000 0.975 550 G CA 1.140 46.243 45.100 0.005 0.000 0.642 550 G HN 0.858 nan 8.290 nan 0.000 0.536 551 R N -0.041 120.471 120.500 0.021 0.000 2.438 551 R HA 0.476 4.817 4.340 0.000 0.000 0.287 551 R C 0.859 177.180 176.300 0.036 0.000 1.077 551 R CA -0.530 55.590 56.100 0.032 0.000 1.034 551 R CB 0.597 30.922 30.300 0.041 0.000 0.993 551 R HN 0.270 nan 8.270 nan 0.000 0.459 552 L N 4.003 125.252 121.223 0.043 0.000 2.462 552 L HA 0.056 4.396 4.340 0.000 0.000 0.272 552 L C 0.689 177.586 176.870 0.045 0.000 1.166 552 L CA 0.425 55.291 54.840 0.043 0.000 0.880 552 L CB 0.133 42.230 42.059 0.063 0.000 1.142 552 L HN 0.671 nan 8.230 nan 0.000 0.473 553 E N 1.824 122.032 120.200 0.014 0.000 2.277 553 E HA 0.633 4.984 4.350 0.000 0.000 0.266 553 E C -1.250 175.305 176.600 -0.075 0.000 0.901 553 E CA -0.927 55.469 56.400 -0.008 0.000 0.782 553 E CB 2.027 31.729 29.700 0.003 0.000 1.228 553 E HN 0.312 nan 8.360 nan 0.000 0.424 554 T N 2.179 116.663 114.554 -0.116 0.000 2.841 554 T HA 0.486 4.836 4.350 0.000 0.000 0.283 554 T C -0.331 174.159 174.700 -0.350 0.000 1.000 554 T CA -0.575 61.412 62.100 -0.189 0.000 0.977 554 T CB 0.569 69.377 68.868 -0.100 0.000 0.979 554 T HN 0.376 nan 8.240 nan 0.000 0.446 555 I N 3.545 123.850 120.570 -0.441 0.000 2.389 555 I HA 0.399 4.569 4.170 0.000 0.000 0.288 555 I C -0.544 175.308 176.117 -0.442 0.000 0.999 555 I CA -0.826 60.111 61.300 -0.606 0.000 1.129 555 I CB 1.450 39.014 38.000 -0.727 0.000 1.288 555 I HN 0.325 nan 8.210 nan 0.000 0.444 556 L N 5.639 126.629 121.223 -0.388 0.000 2.275 556 L HA 0.496 4.836 4.340 0.000 0.000 0.288 556 L C 0.960 177.610 176.870 -0.366 0.000 1.046 556 L CA -0.609 54.025 54.840 -0.344 0.000 0.805 556 L CB 1.234 43.186 42.059 -0.178 0.000 1.193 556 L HN 0.680 nan 8.230 nan 0.000 0.426 557 G N 1.451 110.077 108.800 -0.291 0.000 2.484 557 G HA2 -0.065 3.895 3.960 0.000 0.000 0.235 557 G HA3 -0.065 3.895 3.960 0.000 0.000 0.235 557 G C 0.350 175.140 174.900 -0.184 0.000 1.282 557 G CA -0.188 44.786 45.100 -0.210 0.000 0.857 557 G HN 0.850 nan 8.290 nan 0.000 0.571 558 W N 1.567 122.869 121.300 0.003 0.000 2.325 558 W HA -0.041 4.620 4.660 0.000 0.000 0.299 558 W C -0.187 176.308 176.519 -0.040 0.000 1.215 558 W CA 1.301 58.639 57.345 -0.011 0.000 1.244 558 W CB -0.772 28.687 29.460 -0.001 0.000 1.140 558 W HN 0.507 nan 8.180 nan 0.000 0.523 559 P HA -0.221 nan 4.420 nan 0.000 0.216 559 P C 1.810 179.139 177.300 0.049 0.000 1.150 559 P CA 1.541 64.693 63.100 0.087 0.000 0.837 559 P CB -0.226 31.500 31.700 0.043 0.000 0.786 560 L N -1.145 120.084 121.223 0.010 0.000 2.068 560 L HA -0.069 4.272 4.340 0.000 0.000 0.204 560 L C 2.219 179.087 176.870 -0.003 0.000 1.076 560 L CA 1.550 56.385 54.840 -0.008 0.000 0.753 560 L CB -0.874 41.133 42.059 -0.086 0.000 0.910 560 L HN -0.057 nan 8.230 nan 0.000 0.439 561 A N -0.004 122.789 122.820 -0.045 0.000 1.917 561 A HA -0.260 4.060 4.320 0.000 0.000 0.219 561 A C 1.865 179.387 177.584 -0.105 0.000 1.182 561 A CA 1.876 53.840 52.037 -0.122 0.000 0.633 561 A CB -0.580 18.266 19.000 -0.256 0.000 0.819 561 A HN 0.605 nan 8.150 nan 0.000 0.448 562 E N -1.218 118.988 120.200 0.010 0.000 2.516 562 E HA -0.072 4.278 4.350 0.000 0.000 0.199 562 E C 1.664 178.268 176.600 0.007 0.000 1.069 562 E CA 0.371 56.775 56.400 0.006 0.000 0.876 562 E CB -0.039 29.691 29.700 0.050 0.000 0.843 562 E HN 0.531 nan 8.360 nan 0.000 0.530 563 R N 1.000 121.512 120.500 0.022 0.000 2.397 563 R HA 0.026 4.366 4.340 0.000 0.000 0.241 563 R C 0.513 176.868 176.300 0.092 0.000 0.914 563 R CA 0.142 56.276 56.100 0.057 0.000 1.071 563 R CB 0.539 30.876 30.300 0.062 0.000 1.116 563 R HN 0.085 nan 8.270 nan 0.000 0.524 564 T N -2.357 112.224 114.554 0.045 0.000 2.849 564 T HA 0.372 4.722 4.350 0.000 0.000 0.284 564 T C 0.118 174.808 174.700 -0.018 0.000 1.004 564 T CA -0.613 61.527 62.100 0.066 0.000 1.021 564 T CB 1.907 70.789 68.868 0.023 0.000 1.013 564 T HN -0.212 nan 8.240 nan 0.000 0.527 565 V N 1.952 121.818 119.914 -0.081 0.000 2.444 565 V HA 0.532 4.652 4.120 0.000 0.000 0.294 565 V C -0.366 175.660 176.094 -0.112 0.000 1.022 565 V CA -0.714 61.401 62.300 -0.310 0.000 0.850 565 V CB 1.636 32.889 31.823 -0.950 0.000 0.992 565 V HN 0.903 nan 8.190 nan 0.000 0.426 566 V N 6.578 126.447 119.914 -0.074 0.000 2.628 566 V HA 0.648 4.768 4.120 0.000 0.000 0.306 566 V C -0.202 175.891 176.094 -0.003 0.000 1.045 566 V CA -0.556 61.777 62.300 0.056 0.000 0.905 566 V CB 1.880 33.751 31.823 0.079 0.000 0.997 566 V HN 0.824 nan 8.190 nan 0.000 0.436 567 I N 1.670 122.285 120.570 0.076 0.000 3.042 567 I HA 0.771 4.941 4.170 0.000 0.000 0.310 567 I C -2.992 173.082 176.117 -0.072 0.000 1.117 567 I CA -2.994 58.264 61.300 -0.071 0.000 1.003 567 I CB 2.712 40.714 38.000 0.002 0.000 1.228 567 I HN 0.346 nan 8.210 nan 0.000 0.443 568 P HA 0.130 nan 4.420 nan 0.000 0.271 568 P C -0.653 176.611 177.300 -0.061 0.000 1.218 568 P CA -0.058 62.790 63.100 -0.420 0.000 0.780 568 P CB 0.973 31.944 31.700 -1.214 0.000 0.901 569 S N 1.546 117.381 115.700 0.225 0.000 2.632 569 S HA 0.475 4.946 4.470 0.000 0.000 0.271 569 S C 1.105 176.005 174.600 0.499 0.000 1.260 569 S CA -0.155 58.302 58.200 0.428 0.000 1.010 569 S CB 0.244 63.722 63.200 0.464 0.000 0.965 569 S HN 0.402 nan 8.310 nan 0.000 0.534 570 A N 3.647 126.760 122.820 0.487 0.000 2.251 570 A HA 0.360 4.680 4.320 0.000 0.000 0.209 570 A C 0.573 178.313 177.584 0.260 0.000 1.187 570 A CA -0.073 52.198 52.037 0.390 0.000 0.823 570 A CB -0.473 18.653 19.000 0.210 0.000 0.846 570 A HN 0.780 nan 8.150 nan 0.000 0.486 571 I N 2.736 123.456 120.570 0.250 0.000 2.396 571 I HA 0.198 4.368 4.170 0.000 0.000 0.289 571 I C -2.070 174.175 176.117 0.213 0.000 1.056 571 I CA -1.750 59.660 61.300 0.183 0.000 1.365 571 I CB 1.237 39.313 38.000 0.128 0.000 1.407 571 I HN 0.157 nan 8.210 nan 0.000 0.509 572 P HA 0.263 nan 4.420 nan 0.000 0.285 572 P C -0.690 176.761 177.300 0.252 0.000 1.269 572 P CA -0.423 62.795 63.100 0.197 0.000 0.844 572 P CB 1.449 33.244 31.700 0.158 0.000 1.094 573 T N -2.041 112.620 114.554 0.179 0.000 2.918 573 T HA 0.273 4.624 4.350 0.000 0.000 0.283 573 T C -0.110 174.682 174.700 0.154 0.000 1.001 573 T CA -0.658 61.521 62.100 0.133 0.000 1.041 573 T CB 0.651 69.440 68.868 -0.131 0.000 1.028 573 T HN 0.260 nan 8.240 nan 0.000 0.511 574 D N 2.529 123.043 120.400 0.190 0.000 2.347 574 D HA 0.251 4.891 4.640 0.000 0.000 0.235 574 D C -1.195 175.153 176.300 0.080 0.000 1.149 574 D CA -2.366 51.712 54.000 0.129 0.000 0.850 574 D CB 1.736 42.617 40.800 0.135 0.000 1.061 574 D HN 0.291 nan 8.370 nan 0.000 0.487 575 P HA -0.061 nan 4.420 nan 0.000 0.223 575 P C 0.756 178.080 177.300 0.041 0.000 1.151 575 P CA 0.551 63.680 63.100 0.048 0.000 0.787 575 P CB 0.538 32.268 31.700 0.050 0.000 0.788 576 R N -1.055 119.472 120.500 0.045 0.000 2.334 576 R HA 0.151 4.491 4.340 0.000 0.000 0.216 576 R C 0.657 176.979 176.300 0.037 0.000 0.905 576 R CA 0.029 56.150 56.100 0.036 0.000 1.064 576 R CB -0.093 30.227 30.300 0.033 0.000 1.046 576 R HN 0.026 nan 8.270 nan 0.000 0.508 577 N N 0.536 119.265 118.700 0.049 0.000 2.646 577 N HA 0.050 4.790 4.740 0.000 0.000 0.296 577 N C -1.108 174.440 175.510 0.063 0.000 1.886 577 N CA -0.139 52.943 53.050 0.053 0.000 0.855 577 N CB 0.718 39.242 38.487 0.062 0.000 1.336 577 N HN -0.215 nan 8.380 nan 0.000 0.496 578 V N 0.301 120.239 119.914 0.039 0.000 2.673 578 V HA 0.340 4.460 4.120 0.000 0.000 0.303 578 V C 1.703 177.810 176.094 0.021 0.000 1.046 578 V CA 1.185 63.498 62.300 0.021 0.000 1.126 578 V CB 0.665 32.491 31.823 0.005 0.000 0.934 578 V HN 0.647 nan 8.190 nan 0.000 0.487 579 G N 3.351 112.161 108.800 0.017 0.000 2.268 579 G HA2 -0.170 3.790 3.960 0.000 0.000 0.240 579 G HA3 -0.170 3.790 3.960 0.000 0.000 0.240 579 G C 0.648 175.574 174.900 0.043 0.000 1.010 579 G CA 0.092 45.198 45.100 0.011 0.000 0.618 579 G HN 1.401 nan 8.290 nan 0.000 0.516 580 G N -0.023 108.824 108.800 0.077 0.000 2.667 580 G HA2 0.455 4.415 3.960 0.000 0.000 0.250 580 G HA3 0.455 4.415 3.960 0.000 0.000 0.250 580 G C -0.307 174.662 174.900 0.114 0.000 1.212 580 G CA 0.338 45.482 45.100 0.074 0.000 0.874 580 G HN 0.246 nan 8.290 nan 0.000 0.561 581 D N -0.864 119.545 120.400 0.014 0.000 2.329 581 D HA 0.193 4.833 4.640 0.000 0.000 0.246 581 D C 0.466 176.590 176.300 -0.294 0.000 1.111 581 D CA -0.444 53.514 54.000 -0.070 0.000 0.941 581 D CB 1.610 42.360 40.800 -0.082 0.000 1.169 581 D HN 0.171 nan 8.370 nan 0.000 0.441 582 L N 1.949 122.788 121.223 -0.639 0.000 2.534 582 L HA 0.036 4.376 4.340 0.000 0.000 0.271 582 L C 0.084 176.683 176.870 -0.451 0.000 1.178 582 L CA 0.104 54.332 54.840 -1.020 0.000 0.907 582 L CB -0.043 41.422 42.059 -0.989 0.000 1.164 582 L HN 0.174 nan 8.230 nan 0.000 0.482 583 D N 8.045 128.243 120.400 -0.337 0.000 2.338 583 D HA 0.103 4.743 4.640 0.000 0.000 0.255 583 D C -1.611 174.599 176.300 -0.151 0.000 1.237 583 D CA -1.670 52.227 54.000 -0.171 0.000 0.883 583 D CB 1.442 42.183 40.800 -0.098 0.000 1.087 583 D HN 0.464 nan 8.370 nan 0.000 0.485 584 P HA -0.143 nan 4.420 nan 0.000 0.216 584 P C 0.977 178.239 177.300 -0.063 0.000 1.150 584 P CA 0.772 63.815 63.100 -0.094 0.000 0.843 584 P CB 0.275 31.931 31.700 -0.073 0.000 0.787 585 S N 0.061 115.730 115.700 -0.051 0.000 2.603 585 S HA -0.035 4.435 4.470 0.000 0.000 0.229 585 S C 1.869 176.455 174.600 -0.023 0.000 0.972 585 S CA 1.095 59.277 58.200 -0.031 0.000 0.935 585 S CB -0.773 62.412 63.200 -0.024 0.000 0.769 585 S HN 0.404 nan 8.310 nan 0.000 0.536 586 S N 0.601 116.282 115.700 -0.031 0.000 2.575 586 S HA 0.265 4.735 4.470 0.000 0.000 0.215 586 S C 0.372 174.974 174.600 0.004 0.000 0.966 586 S CA -0.362 57.834 58.200 -0.007 0.000 0.911 586 S CB -0.427 62.771 63.200 -0.003 0.000 0.780 586 S HN 0.384 nan 8.310 nan 0.000 0.514 587 I N 3.376 123.937 120.570 -0.014 0.000 2.337 587 I HA 0.302 4.473 4.170 0.000 0.000 0.291 587 I C -2.485 173.638 176.117 0.010 0.000 1.046 587 I CA -2.458 58.841 61.300 -0.002 0.000 1.324 587 I CB 0.825 38.809 38.000 -0.026 0.000 1.409 587 I HN -0.001 nan 8.210 nan 0.000 0.494 588 P HA -0.000 nan 4.420 nan 0.000 0.267 588 P C 0.158 177.462 177.300 0.006 0.000 1.209 588 P CA -0.185 62.925 63.100 0.016 0.000 0.763 588 P CB 0.422 32.136 31.700 0.025 0.000 0.816 589 D N 3.623 124.021 120.400 -0.003 0.000 2.182 589 D HA -0.217 4.424 4.640 0.000 0.000 0.201 589 D C 1.064 177.355 176.300 -0.016 0.000 0.986 589 D CA 1.526 55.521 54.000 -0.008 0.000 0.847 589 D CB -0.292 40.502 40.800 -0.009 0.000 0.942 589 D HN 0.162 nan 8.370 nan 0.000 0.467 590 K N 0.373 120.760 120.400 -0.021 0.000 2.211 590 K HA -0.111 4.209 4.320 0.000 0.000 0.203 590 K C 2.087 178.653 176.600 -0.056 0.000 1.050 590 K CA 0.959 57.223 56.287 -0.037 0.000 0.945 590 K CB -0.189 32.287 32.500 -0.039 0.000 0.732 590 K HN 0.532 nan 8.250 nan 0.000 0.451 591 E N 0.792 120.973 120.200 -0.032 0.000 2.112 591 E HA -0.199 4.151 4.350 0.000 0.000 0.190 591 E C 2.003 178.571 176.600 -0.053 0.000 0.979 591 E CA 0.775 57.152 56.400 -0.039 0.000 0.814 591 E CB 0.102 29.832 29.700 0.051 0.000 0.762 591 E HN 0.070 nan 8.360 nan 0.000 0.460 592 Q N 0.525 120.319 119.800 -0.011 0.000 2.170 592 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 592 Q C 1.844 177.825 176.000 -0.032 0.000 0.976 592 Q CA 1.780 57.585 55.803 0.004 0.000 0.858 592 Q CB -0.401 28.343 28.738 0.011 0.000 0.907 592 Q HN 0.372 nan 8.270 nan 0.000 0.433 593 A N 0.565 123.354 122.820 -0.051 0.000 1.972 593 A HA -0.083 4.237 4.320 0.000 0.000 0.219 593 A C 1.751 179.276 177.584 -0.098 0.000 1.169 593 A CA 1.418 53.421 52.037 -0.056 0.000 0.635 593 A CB -0.792 18.179 19.000 -0.048 0.000 0.810 593 A HN 0.619 nan 8.150 nan 0.000 0.446 594 I N -4.279 116.170 120.570 -0.201 0.000 3.891 594 I HA 0.283 4.453 4.170 0.000 0.000 0.331 594 I C 0.381 176.263 176.117 -0.393 0.000 1.406 594 I CA 0.242 61.327 61.300 -0.359 0.000 1.139 594 I CB 0.535 38.049 38.000 -0.811 0.000 1.056 594 I HN -0.020 nan 8.210 nan 0.000 0.399 595 S N 1.690 117.247 115.700 -0.239 0.000 2.574 595 S HA 0.503 4.973 4.470 0.000 0.000 0.242 595 S C 0.995 175.670 174.600 0.125 0.000 0.982 595 S CA -0.333 57.740 58.200 -0.212 0.000 0.977 595 S CB 0.089 63.222 63.200 -0.112 0.000 0.814 595 S HN 0.577 nan 8.310 nan 0.000 0.464 596 A N 1.632 124.503 122.820 0.085 0.000 2.462 596 A HA 0.543 4.863 4.320 0.000 0.000 0.243 596 A C 0.079 177.737 177.584 0.123 0.000 1.076 596 A CA -0.066 52.024 52.037 0.088 0.000 0.773 596 A CB 0.121 19.146 19.000 0.042 0.000 1.010 596 A HN 0.512 nan 8.150 nan 0.000 0.493 597 L N 2.449 123.690 121.223 0.030 0.000 2.375 597 L HA 0.440 4.780 4.340 0.000 0.000 0.268 597 L C -1.883 174.855 176.870 -0.221 0.000 1.058 597 L CA -1.943 52.842 54.840 -0.091 0.000 0.803 597 L CB 0.893 42.865 42.059 -0.145 0.000 1.212 597 L HN 0.513 nan 8.230 nan 0.000 0.451 598 P HA 0.166 nan 4.420 nan 0.000 0.274 598 P C -1.375 175.565 177.300 -0.600 0.000 1.246 598 P CA -0.517 62.360 63.100 -0.372 0.000 0.795 598 P CB 0.457 31.959 31.700 -0.329 0.000 1.006 599 D N 0.418 120.597 120.400 -0.369 0.000 2.312 599 D HA 0.174 4.814 4.640 0.000 0.000 0.252 599 D C -0.306 175.859 176.300 -0.225 0.000 1.150 599 D CA 0.316 54.132 54.000 -0.306 0.000 0.870 599 D CB 0.040 40.755 40.800 -0.142 0.000 1.153 599 D HN 0.152 nan 8.370 nan 0.000 0.457 600 Y N 0.669 120.944 120.300 -0.041 0.000 2.496 600 Y HA 0.617 5.167 4.550 0.000 0.000 0.325 600 Y C 0.734 176.609 175.900 -0.042 0.000 1.271 600 Y CA -1.599 56.480 58.100 -0.035 0.000 1.368 600 Y CB 0.433 38.907 38.460 0.024 0.000 1.415 600 Y HN 0.292 nan 8.280 nan 0.000 0.527 601 A N 0.366 123.252 122.820 0.111 0.000 2.306 601 A HA 0.643 4.963 4.320 0.000 0.000 0.330 601 A C -0.058 177.613 177.584 0.144 0.000 1.146 601 A CA -0.326 51.736 52.037 0.041 0.000 0.827 601 A CB 1.029 19.952 19.000 -0.128 0.000 1.178 601 A HN 0.610 nan 8.150 nan 0.000 0.490 602 S N 0.000 115.783 115.700 0.138 0.000 2.498 602 S HA 0.000 4.470 4.470 0.000 0.000 0.327 602 S CA 0.000 58.284 58.200 0.140 0.000 1.107 602 S CB 0.000 63.254 63.200 0.090 0.000 0.593 602 S HN 0.000 nan 8.310 nan 0.000 0.517