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 2w01_1_C DATA FIRST_RESID 434 DATA SEQUENCE KMGGDRRPIT ILTSDLRGFT STSEGLNPEE VVKVLNIYFG KMADVITHHG DATA SEQUENCE GTIDEFMGDG ILVLFGAPTS QQDDALRAVA CGVEMQLALR EVNQQVTGLG DATA SEQUENCE LQPLEMGIGI NTGEVVVGNI GSEKRTKYGV VGAQVNLTYR IESYTTGGQI DATA SEQUENCE FISSTTLEAA GDRVHVNGNR TVQPKGVKDP VVIWDVAGVG EPYNLSLAVE 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 434 K HA 0.000 nan 4.320 nan 0.000 0.191 434 K C 0.000 176.599 176.600 -0.002 0.000 0.988 434 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 434 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 435 M N 2.049 121.650 119.600 0.001 0.000 3.007 435 M HA 0.277 4.757 4.480 0.000 0.000 0.288 435 M C -0.260 176.042 176.300 0.004 0.000 1.246 435 M CA 0.279 55.580 55.300 0.001 0.000 1.040 435 M CB 0.727 33.328 32.600 0.002 0.000 1.254 435 M HN 0.354 nan 8.290 nan 0.000 0.517 436 G N -0.235 108.568 108.800 0.005 0.000 2.954 436 G HA2 0.608 4.568 3.960 0.000 0.000 0.290 436 G HA3 0.608 4.568 3.960 0.000 0.000 0.290 436 G C -0.427 174.479 174.900 0.010 0.000 1.574 436 G CA -0.372 44.735 45.100 0.012 0.000 1.088 436 G HN 0.476 nan 8.290 nan 0.000 0.557 437 G N 0.102 108.904 108.800 0.004 0.000 2.727 437 G HA2 0.715 4.675 3.960 0.000 0.000 0.289 437 G HA3 0.715 4.675 3.960 0.000 0.000 0.289 437 G C -2.221 172.679 174.900 0.000 0.000 1.418 437 G CA -0.484 44.611 45.100 -0.007 0.000 0.818 437 G HN 0.366 nan 8.290 nan 0.000 0.486 438 D N -0.776 119.620 120.400 -0.006 0.000 2.836 438 D HA 0.315 4.955 4.640 0.000 0.000 0.215 438 D C -1.105 175.194 176.300 -0.001 0.000 1.255 438 D CA -0.542 53.461 54.000 0.006 0.000 0.822 438 D CB 2.755 43.570 40.800 0.025 0.000 1.656 438 D HN 0.428 nan 8.370 nan 0.000 0.511 439 R N 2.796 123.299 120.500 0.004 0.000 2.265 439 R HA 0.608 4.948 4.340 0.000 0.000 0.328 439 R C -0.638 175.669 176.300 0.013 0.000 0.969 439 R CA -0.533 55.570 56.100 0.005 0.000 0.832 439 R CB 0.779 31.081 30.300 0.004 0.000 1.139 439 R HN 0.474 nan 8.270 nan 0.000 0.457 440 R N 3.300 123.811 120.500 0.017 0.000 2.668 440 R HA 0.510 4.850 4.340 0.000 0.000 0.272 440 R C -2.938 173.378 176.300 0.027 0.000 1.019 440 R CA -2.306 53.809 56.100 0.024 0.000 0.894 440 R CB 1.643 31.963 30.300 0.033 0.000 1.228 440 R HN 0.360 nan 8.270 nan 0.000 0.460 441 P HA 0.160 nan 4.420 nan 0.000 0.271 441 P C -0.440 176.884 177.300 0.040 0.000 1.216 441 P CA -0.092 63.026 63.100 0.029 0.000 0.771 441 P CB 0.690 32.404 31.700 0.023 0.000 0.864 442 I N -1.327 119.271 120.570 0.046 0.000 3.095 442 I HA 0.561 4.731 4.170 0.000 0.000 0.310 442 I C -1.024 175.134 176.117 0.068 0.000 1.196 442 I CA -0.932 60.409 61.300 0.067 0.000 0.985 442 I CB 2.511 40.559 38.000 0.080 0.000 1.250 442 I HN -0.012 nan 8.210 nan 0.000 0.446 443 T N 4.994 119.608 114.554 0.099 0.000 2.767 443 T HA 0.627 4.977 4.350 0.000 0.000 0.288 443 T C -0.198 174.594 174.700 0.153 0.000 0.963 443 T CA -0.109 62.044 62.100 0.089 0.000 1.019 443 T CB 0.735 69.621 68.868 0.030 0.000 0.923 443 T HN 0.354 nan 8.240 nan 0.000 0.468 444 I N 3.689 124.314 120.570 0.092 0.000 2.404 444 I HA 0.523 4.693 4.170 0.000 0.000 0.293 444 I C -0.474 175.679 176.117 0.060 0.000 0.992 444 I CA -0.839 60.511 61.300 0.084 0.000 1.149 444 I CB 1.722 39.735 38.000 0.022 0.000 1.315 444 I HN 0.371 nan 8.210 nan 0.000 0.446 445 L N 5.519 126.801 121.223 0.097 0.000 2.362 445 L HA 0.683 5.023 4.340 0.000 0.000 0.275 445 L C -0.753 176.121 176.870 0.007 0.000 0.998 445 L CA 0.006 54.883 54.840 0.061 0.000 0.820 445 L CB 1.984 44.127 42.059 0.140 0.000 1.270 445 L HN 0.606 nan 8.230 nan 0.000 0.415 446 T N 2.469 116.995 114.554 -0.048 0.000 2.876 446 T HA 0.667 5.017 4.350 0.000 0.000 0.289 446 T C -0.812 173.903 174.700 0.026 0.000 1.014 446 T CA -0.309 61.752 62.100 -0.064 0.000 0.986 446 T CB 1.341 70.008 68.868 -0.334 0.000 1.021 446 T HN 0.806 nan 8.240 nan 0.000 0.458 447 S N 3.250 119.014 115.700 0.107 0.000 2.599 447 S HA 0.906 5.376 4.470 0.000 0.000 0.294 447 S C -1.544 173.168 174.600 0.187 0.000 1.094 447 S CA -0.743 57.541 58.200 0.141 0.000 0.931 447 S CB 2.282 65.589 63.200 0.178 0.000 1.093 447 S HN 0.877 nan 8.310 nan 0.000 0.488 448 D N 0.092 120.575 120.400 0.138 0.000 2.622 448 D HA 0.246 4.886 4.640 0.000 0.000 0.255 448 D C -1.375 174.925 176.300 0.000 0.000 1.246 448 D CA -0.745 53.320 54.000 0.109 0.000 0.795 448 D CB 0.642 41.520 40.800 0.130 0.000 1.369 448 D HN 0.556 nan 8.370 nan 0.000 0.425 449 L N 1.506 122.678 121.223 -0.086 0.000 2.302 449 L HA 0.359 4.699 4.340 0.000 0.000 0.285 449 L C 0.491 177.349 176.870 -0.020 0.000 1.090 449 L CA -0.918 53.818 54.840 -0.173 0.000 0.866 449 L CB 0.461 42.249 42.059 -0.452 0.000 1.244 449 L HN 0.101 nan 8.230 nan 0.000 0.435 450 R N 3.326 123.814 120.500 -0.020 0.000 2.770 450 R HA -0.009 4.331 4.340 0.000 0.000 0.361 450 R C 1.273 177.590 176.300 0.029 0.000 0.860 450 R CA 0.602 56.705 56.100 0.005 0.000 1.071 450 R CB -1.017 29.275 30.300 -0.013 0.000 0.907 450 R HN 0.937 nan 8.270 nan 0.000 0.403 451 G N 2.355 111.178 108.800 0.039 0.000 2.155 451 G HA2 -0.384 3.576 3.960 0.000 0.000 0.257 451 G HA3 -0.384 3.576 3.960 0.000 0.000 0.257 451 G C 0.623 175.557 174.900 0.058 0.000 0.983 451 G CA 0.366 45.487 45.100 0.034 0.000 0.676 451 G HN 0.624 nan 8.290 nan 0.000 0.528 452 F N 1.496 121.402 119.950 -0.073 0.000 2.269 452 F HA -0.001 4.526 4.527 -0.000 0.000 0.301 452 F C 2.468 178.229 175.800 -0.064 0.000 1.082 452 F CA 2.393 60.340 58.000 -0.088 0.000 1.360 452 F CB -0.192 38.723 39.000 -0.142 0.000 1.041 452 F HN 0.156 nan 8.300 nan 0.000 0.512 453 T N -0.988 113.525 114.554 -0.068 0.000 2.652 453 T HA -0.249 4.101 4.350 0.000 0.000 0.267 453 T C 2.252 176.841 174.700 -0.185 0.000 1.039 453 T CA 1.835 63.853 62.100 -0.138 0.000 1.153 453 T CB -0.717 68.134 68.868 -0.028 0.000 0.863 453 T HN 0.340 nan 8.240 nan 0.000 0.428 454 S N 0.625 116.253 115.700 -0.119 0.000 2.399 454 S HA -0.149 4.321 4.470 0.000 0.000 0.231 454 S C 2.342 176.857 174.600 -0.142 0.000 1.022 454 S CA 2.044 60.182 58.200 -0.104 0.000 0.983 454 S CB -0.598 62.567 63.200 -0.059 0.000 0.803 454 S HN 0.782 nan 8.310 nan 0.000 0.480 455 T N -0.513 113.926 114.554 -0.191 0.000 2.978 455 T HA -0.003 4.347 4.350 0.000 0.000 0.262 455 T C 1.977 176.492 174.700 -0.310 0.000 1.063 455 T CA 1.358 63.338 62.100 -0.200 0.000 1.140 455 T CB -0.793 68.002 68.868 -0.122 0.000 0.886 455 T HN 0.479 nan 8.240 nan 0.000 0.470 456 S N 1.510 116.879 115.700 -0.553 0.000 2.462 456 S HA -0.160 4.310 4.470 0.000 0.000 0.243 456 S C 1.830 176.265 174.600 -0.275 0.000 1.003 456 S CA 0.883 58.742 58.200 -0.569 0.000 0.970 456 S CB -0.538 62.199 63.200 -0.771 0.000 0.762 456 S HN 0.503 nan 8.310 nan 0.000 0.510 457 E N 1.698 121.774 120.200 -0.207 0.000 2.072 457 E HA 0.010 4.360 4.350 0.000 0.000 0.190 457 E C 2.009 178.550 176.600 -0.098 0.000 0.982 457 E CA 1.184 57.509 56.400 -0.126 0.000 0.803 457 E CB -0.928 28.713 29.700 -0.098 0.000 0.755 457 E HN 0.705 nan 8.360 nan 0.000 0.453 458 G N 0.616 109.356 108.800 -0.100 0.000 3.262 458 G HA2 0.251 4.211 3.960 0.000 0.000 0.228 458 G HA3 0.251 4.211 3.960 0.000 0.000 0.228 458 G C 0.462 175.322 174.900 -0.067 0.000 1.197 458 G CA -0.152 44.905 45.100 -0.071 0.000 0.819 458 G HN -0.011 nan 8.290 nan 0.000 0.531 459 L N 0.529 121.701 121.223 -0.085 0.000 2.334 459 L HA 0.382 4.722 4.340 0.000 0.000 0.270 459 L C -0.305 176.538 176.870 -0.046 0.000 1.018 459 L CA -1.358 53.446 54.840 -0.060 0.000 0.811 459 L CB 1.719 43.739 42.059 -0.066 0.000 1.271 459 L HN 0.137 nan 8.230 nan 0.000 0.443 460 N N 1.017 119.702 118.700 -0.025 0.000 2.503 460 N HA 0.223 4.963 4.740 0.000 0.000 0.267 460 N C -2.114 173.391 175.510 -0.009 0.000 1.214 460 N CA -1.382 51.658 53.050 -0.016 0.000 0.959 460 N CB 0.096 38.579 38.487 -0.008 0.000 1.142 460 N HN 0.278 nan 8.380 nan 0.000 0.455 461 P HA -0.168 nan 4.420 nan 0.000 0.218 461 P C 0.494 177.806 177.300 0.020 0.000 1.148 461 P CA 1.373 64.476 63.100 0.005 0.000 0.822 461 P CB 0.244 31.946 31.700 0.005 0.000 0.784 462 E N 0.137 120.347 120.200 0.017 0.000 2.051 462 E HA -0.176 4.174 4.350 0.000 0.000 0.192 462 E C 2.190 178.807 176.600 0.028 0.000 0.991 462 E CA 1.060 57.473 56.400 0.021 0.000 0.799 462 E CB -0.613 29.096 29.700 0.015 0.000 0.748 462 E HN 0.303 nan 8.360 nan 0.000 0.449 463 E N 0.168 120.385 120.200 0.027 0.000 2.070 463 E HA -0.191 4.159 4.350 0.000 0.000 0.197 463 E C 2.226 178.871 176.600 0.074 0.000 1.004 463 E CA 1.470 57.894 56.400 0.040 0.000 0.805 463 E CB -0.224 29.497 29.700 0.034 0.000 0.744 463 E HN 0.164 nan 8.360 nan 0.000 0.451 464 V N 0.998 120.962 119.914 0.083 0.000 2.261 464 V HA -0.219 3.901 4.120 0.000 0.000 0.246 464 V C 2.612 178.790 176.094 0.141 0.000 1.047 464 V CA 1.500 63.895 62.300 0.158 0.000 1.015 464 V CB -0.698 31.175 31.823 0.083 0.000 0.642 464 V HN 0.060 nan 8.190 nan 0.000 0.446 465 V N -0.312 119.655 119.914 0.089 0.000 2.407 465 V HA -0.263 3.857 4.120 0.000 0.000 0.248 465 V C 2.462 178.589 176.094 0.054 0.000 1.055 465 V CA 2.239 64.585 62.300 0.078 0.000 1.049 465 V CB -0.662 31.198 31.823 0.062 0.000 0.662 465 V HN 0.488 nan 8.190 nan 0.000 0.455 466 K N -0.030 120.395 120.400 0.042 0.000 2.026 466 K HA -0.137 4.183 4.320 0.000 0.000 0.208 466 K C 1.982 178.585 176.600 0.005 0.000 1.048 466 K CA 1.498 57.799 56.287 0.024 0.000 0.929 466 K CB -0.410 32.103 32.500 0.021 0.000 0.713 466 K HN 0.281 nan 8.250 nan 0.000 0.439 467 V N 0.814 120.729 119.914 0.001 0.000 2.343 467 V HA -0.228 3.892 4.120 0.000 0.000 0.247 467 V C 2.120 178.124 176.094 -0.151 0.000 1.051 467 V CA 1.305 63.570 62.300 -0.058 0.000 1.036 467 V CB -0.415 31.389 31.823 -0.032 0.000 0.654 467 V HN 0.255 nan 8.190 nan 0.000 0.451 468 L N 0.341 121.473 121.223 -0.153 0.000 2.056 468 L HA -0.121 4.219 4.340 0.000 0.000 0.207 468 L C 2.115 178.896 176.870 -0.147 0.000 1.078 468 L CA 1.884 56.562 54.840 -0.270 0.000 0.749 468 L CB -1.503 40.491 42.059 -0.108 0.000 0.901 468 L HN 0.427 nan 8.230 nan 0.000 0.433 469 N N -0.762 117.942 118.700 0.007 0.000 2.244 469 N HA -0.137 4.603 4.740 0.000 0.000 0.183 469 N C 1.880 177.403 175.510 0.022 0.000 1.016 469 N CA 0.806 53.890 53.050 0.057 0.000 0.866 469 N CB -0.018 38.500 38.487 0.052 0.000 0.980 469 N HN 0.298 nan 8.380 nan 0.000 0.430 470 I N 0.056 120.623 120.570 -0.005 0.000 2.252 470 I HA -0.285 3.885 4.170 0.000 0.000 0.245 470 I C 2.236 178.345 176.117 -0.013 0.000 1.102 470 I CA 1.044 62.339 61.300 -0.007 0.000 1.385 470 I CB -0.296 37.697 38.000 -0.012 0.000 1.064 470 I HN 0.194 nan 8.210 nan 0.000 0.414 471 Y N 1.421 121.590 120.300 -0.218 0.000 2.109 471 Y HA -0.281 4.269 4.550 0.000 0.000 0.285 471 Y C 2.279 178.064 175.900 -0.192 0.000 1.131 471 Y CA 1.519 59.446 58.100 -0.288 0.000 1.121 471 Y CB -0.603 37.547 38.460 -0.516 0.000 0.987 471 Y HN -0.041 nan 8.280 nan 0.000 0.495 472 F N 0.805 120.617 119.950 -0.229 0.000 2.161 472 F HA -0.089 4.438 4.527 0.000 0.000 0.300 472 F C 2.651 178.324 175.800 -0.211 0.000 1.089 472 F CA 1.228 59.014 58.000 -0.357 0.000 1.282 472 F CB -1.404 37.267 39.000 -0.549 0.000 1.010 472 F HN 0.206 nan 8.300 nan 0.000 0.485 473 G N -0.373 108.452 108.800 0.042 0.000 2.480 473 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 473 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 473 G C 1.945 176.847 174.900 0.003 0.000 1.200 473 G CA 0.856 45.971 45.100 0.026 0.000 0.782 473 G HN 0.090 nan 8.290 nan 0.000 0.554 474 K N -0.227 120.151 120.400 -0.037 0.000 2.097 474 K HA 0.103 4.423 4.320 0.000 0.000 0.205 474 K C 2.617 179.187 176.600 -0.050 0.000 1.050 474 K CA 0.673 56.935 56.287 -0.041 0.000 0.938 474 K CB -0.358 32.114 32.500 -0.046 0.000 0.718 474 K HN 0.199 nan 8.250 nan 0.000 0.442 475 M N -0.077 119.450 119.600 -0.122 0.000 2.175 475 M HA -0.027 4.453 4.480 0.000 0.000 0.264 475 M C 2.198 178.513 176.300 0.025 0.000 1.063 475 M CA 1.290 56.525 55.300 -0.108 0.000 1.119 475 M CB -1.158 31.269 32.600 -0.288 0.000 1.377 475 M HN 0.067 nan 8.290 nan 0.000 0.415 476 A N 0.109 122.976 122.820 0.078 0.000 1.933 476 A HA -0.227 4.093 4.320 0.000 0.000 0.218 476 A C 1.963 179.594 177.584 0.079 0.000 1.175 476 A CA 2.295 54.403 52.037 0.118 0.000 0.628 476 A CB -0.996 18.108 19.000 0.173 0.000 0.814 476 A HN 0.496 nan 8.150 nan 0.000 0.444 477 D N -0.648 119.787 120.400 0.059 0.000 2.117 477 D HA -0.142 4.498 4.640 0.000 0.000 0.197 477 D C 1.906 178.254 176.300 0.079 0.000 0.987 477 D CA 1.776 55.807 54.000 0.051 0.000 0.829 477 D CB -0.097 40.715 40.800 0.020 0.000 0.961 477 D HN 0.290 nan 8.370 nan 0.000 0.460 478 V N -0.316 119.651 119.914 0.089 0.000 2.427 478 V HA -0.121 3.999 4.120 0.000 0.000 0.248 478 V C 2.119 178.380 176.094 0.278 0.000 1.051 478 V CA 1.280 63.686 62.300 0.176 0.000 1.048 478 V CB -0.545 31.371 31.823 0.155 0.000 0.666 478 V HN 0.280 nan 8.190 nan 0.000 0.456 479 I N 0.749 121.432 120.570 0.188 0.000 2.179 479 I HA -0.202 3.968 4.170 0.000 0.000 0.242 479 I C 2.737 178.929 176.117 0.125 0.000 1.088 479 I CA 2.166 63.573 61.300 0.178 0.000 1.357 479 I CB -0.776 37.274 38.000 0.084 0.000 1.051 479 I HN 0.303 nan 8.210 nan 0.000 0.409 480 T N -0.723 113.881 114.554 0.083 0.000 2.665 480 T HA -0.300 4.050 4.350 0.000 0.000 0.268 480 T C 1.954 176.694 174.700 0.067 0.000 1.035 480 T CA 1.699 63.827 62.100 0.047 0.000 1.151 480 T CB -0.488 68.404 68.868 0.040 0.000 0.862 480 T HN 0.445 nan 8.240 nan 0.000 0.438 481 H N 0.069 119.133 119.070 -0.010 0.000 2.457 481 H HA -0.049 4.507 4.556 -0.000 0.000 0.294 481 H C 1.328 176.550 175.328 -0.177 0.000 1.064 481 H CA 1.283 57.276 56.048 -0.092 0.000 1.330 481 H CB 0.003 29.692 29.762 -0.122 0.000 1.395 481 H HN 0.510 nan 8.280 nan 0.000 0.541 482 H N -1.143 117.991 119.070 0.107 0.000 2.529 482 H HA 0.184 4.740 4.556 0.000 0.000 0.277 482 H C 1.275 176.696 175.328 0.155 0.000 1.004 482 H CA 0.492 56.612 56.048 0.120 0.000 1.167 482 H CB 0.481 30.372 29.762 0.216 0.000 1.445 482 H HN 0.558 nan 8.280 nan 0.000 0.554 483 G N 0.516 109.370 108.800 0.091 0.000 2.176 483 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 483 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 483 G C 0.645 175.453 174.900 -0.154 0.000 1.024 483 G CA 0.138 45.239 45.100 0.001 0.000 0.755 483 G HN 0.687 nan 8.290 nan 0.000 0.507 484 G N -1.218 107.401 108.800 -0.302 0.000 2.504 484 G HA2 0.612 4.572 3.960 0.000 0.000 0.288 484 G HA3 0.612 4.572 3.960 0.000 0.000 0.288 484 G C -0.139 174.465 174.900 -0.493 0.000 1.182 484 G CA 0.309 44.864 45.100 -0.909 0.000 0.894 484 G HN 0.528 nan 8.290 nan 0.000 0.521 485 T N 1.336 115.587 114.554 -0.505 0.000 2.756 485 T HA 0.324 4.674 4.350 0.000 0.000 0.290 485 T C 0.384 174.939 174.700 -0.241 0.000 0.985 485 T CA -0.055 61.867 62.100 -0.297 0.000 0.955 485 T CB 0.809 69.532 68.868 -0.242 0.000 0.930 485 T HN 0.306 nan 8.240 nan 0.000 0.451 486 I N 3.484 123.921 120.570 -0.221 0.000 2.406 486 I HA 0.093 4.263 4.170 0.000 0.000 0.293 486 I C 1.249 177.221 176.117 -0.242 0.000 1.101 486 I CA -0.028 61.120 61.300 -0.253 0.000 1.334 486 I CB 0.592 38.371 38.000 -0.368 0.000 1.421 486 I HN 0.643 nan 8.210 nan 0.000 0.513 487 D N 5.029 125.335 120.400 -0.158 0.000 2.149 487 D HA -0.043 4.597 4.640 0.000 0.000 0.206 487 D C 0.422 176.649 176.300 -0.122 0.000 0.967 487 D CA 1.011 54.964 54.000 -0.079 0.000 0.848 487 D CB 0.525 41.327 40.800 0.004 0.000 0.998 487 D HN 0.717 nan 8.370 nan 0.000 0.474 488 E N -1.613 118.495 120.200 -0.154 0.000 2.390 488 E HA 0.248 4.598 4.350 0.000 0.000 0.280 488 E C -1.438 175.059 176.600 -0.171 0.000 0.992 488 E CA -0.846 55.450 56.400 -0.173 0.000 0.790 488 E CB 0.688 30.369 29.700 -0.030 0.000 1.248 488 E HN -0.159 nan 8.360 nan 0.000 0.447 489 F N 1.627 121.511 119.950 -0.109 0.000 2.411 489 F HA 0.449 4.976 4.527 -0.000 0.000 0.352 489 F C -0.121 175.644 175.800 -0.059 0.000 1.123 489 F CA -0.944 56.923 58.000 -0.221 0.000 1.044 489 F CB 1.683 40.318 39.000 -0.608 0.000 1.135 489 F HN 0.437 nan 8.300 nan 0.000 0.461 490 M N 2.342 122.114 119.600 0.287 0.000 1.996 490 M HA 0.645 5.125 4.480 0.000 0.000 0.268 490 M C 0.393 176.852 176.300 0.265 0.000 0.888 490 M CA -0.531 54.901 55.300 0.219 0.000 0.939 490 M CB 1.420 34.127 32.600 0.180 0.000 1.736 490 M HN 0.687 nan 8.290 nan 0.000 0.407 491 G N 2.758 111.709 108.800 0.252 0.000 3.099 491 G HA2 -0.391 3.569 3.960 0.000 0.000 0.331 491 G HA3 -0.391 3.569 3.960 0.000 0.000 0.331 491 G C 0.512 175.637 174.900 0.376 0.000 1.216 491 G CA 1.047 46.305 45.100 0.264 0.000 0.977 491 G HN 0.962 nan 8.290 nan 0.000 0.600 492 D N 2.066 122.649 120.400 0.305 0.000 2.395 492 D HA 0.432 5.072 4.640 0.000 0.000 0.213 492 D C 0.996 177.475 176.300 0.299 0.000 1.110 492 D CA 1.067 55.190 54.000 0.204 0.000 0.835 492 D CB -0.212 40.656 40.800 0.114 0.000 0.965 492 D HN 0.926 nan 8.370 nan 0.000 0.505 493 G N 0.241 109.296 108.800 0.425 0.000 2.441 493 G HA2 0.634 4.594 3.960 0.000 0.000 0.334 493 G HA3 0.634 4.594 3.960 0.000 0.000 0.334 493 G C -0.586 174.638 174.900 0.540 0.000 1.161 493 G CA -0.755 44.597 45.100 0.420 0.000 0.935 493 G HN 0.181 nan 8.290 nan 0.000 0.488 494 I N 0.492 121.323 120.570 0.434 0.000 2.647 494 I HA 0.421 4.591 4.170 0.000 0.000 0.295 494 I C -0.956 175.279 176.117 0.197 0.000 1.078 494 I CA -0.832 60.678 61.300 0.350 0.000 1.048 494 I CB 2.494 40.721 38.000 0.378 0.000 1.239 494 I HN 0.109 nan 8.210 nan 0.000 0.421 495 L N 6.366 127.654 121.223 0.108 0.000 2.349 495 L HA 0.686 5.026 4.340 0.000 0.000 0.278 495 L C -1.212 175.661 176.870 0.005 0.000 0.996 495 L CA -0.653 54.221 54.840 0.056 0.000 0.825 495 L CB 1.981 44.089 42.059 0.081 0.000 1.243 495 L HN 0.506 nan 8.230 nan 0.000 0.412 496 V N 6.163 126.091 119.914 0.023 0.000 2.735 496 V HA 0.588 4.708 4.120 0.000 0.000 0.310 496 V C -1.156 174.947 176.094 0.015 0.000 1.061 496 V CA -0.560 61.730 62.300 -0.016 0.000 0.913 496 V CB 2.265 34.077 31.823 -0.019 0.000 1.005 496 V HN 0.657 nan 8.190 nan 0.000 0.428 497 L N 5.913 127.073 121.223 -0.105 0.000 2.307 497 L HA 0.607 4.947 4.340 0.000 0.000 0.284 497 L C -1.233 175.517 176.870 -0.201 0.000 1.023 497 L CA -0.325 54.499 54.840 -0.026 0.000 0.810 497 L CB 1.763 43.833 42.059 0.019 0.000 1.231 497 L HN 0.600 nan 8.230 nan 0.000 0.423 498 F N 1.488 121.443 119.950 0.008 0.000 2.382 498 F HA 0.569 5.096 4.527 0.000 0.000 0.361 498 F C 0.877 176.684 175.800 0.012 0.000 1.109 498 F CA -0.330 57.672 58.000 0.004 0.000 1.031 498 F CB 1.686 40.681 39.000 -0.008 0.000 1.234 498 F HN 0.683 nan 8.300 nan 0.000 0.445 499 G N 1.888 110.754 108.800 0.111 0.000 2.227 499 G HA2 0.242 4.202 3.960 0.000 0.000 0.168 499 G HA3 0.242 4.202 3.960 0.000 0.000 0.168 499 G C -0.418 174.522 174.900 0.067 0.000 1.006 499 G CA -0.233 44.917 45.100 0.084 0.000 0.684 499 G HN 1.131 nan 8.290 nan 0.000 0.489 500 A N -0.059 122.796 122.820 0.058 0.000 2.517 500 A HA 0.868 5.188 4.320 0.000 0.000 0.297 500 A C -1.463 176.110 177.584 -0.019 0.000 1.050 500 A CA -0.357 51.751 52.037 0.119 0.000 0.694 500 A CB 1.617 20.788 19.000 0.284 0.000 1.277 500 A HN -0.020 nan 8.150 nan 0.000 0.400 501 P HA -0.069 nan 4.420 nan 0.000 0.215 501 P C 0.890 178.162 177.300 -0.046 0.000 1.157 501 P CA 1.475 64.475 63.100 -0.168 0.000 0.863 501 P CB -0.051 31.384 31.700 -0.442 0.000 0.787 502 T N 0.895 115.400 114.554 -0.081 0.000 2.761 502 T HA 0.241 4.591 4.350 0.000 0.000 0.296 502 T C 0.107 174.802 174.700 -0.009 0.000 0.934 502 T CA -0.182 61.894 62.100 -0.040 0.000 1.091 502 T CB -0.535 68.300 68.868 -0.055 0.000 0.896 502 T HN -0.156 nan 8.240 nan 0.000 0.515 503 S N 4.526 120.233 115.700 0.012 0.000 2.545 503 S HA 0.378 4.848 4.470 0.000 0.000 0.275 503 S C -0.261 174.354 174.600 0.025 0.000 1.299 503 S CA -0.618 57.599 58.200 0.028 0.000 1.048 503 S CB 0.978 64.198 63.200 0.033 0.000 0.938 503 S HN 0.782 nan 8.310 nan 0.000 0.496 504 Q N 1.460 121.283 119.800 0.039 0.000 2.496 504 Q HA 0.339 4.679 4.340 0.000 0.000 0.286 504 Q C 0.355 176.381 176.000 0.042 0.000 1.103 504 Q CA -0.714 55.111 55.803 0.038 0.000 0.813 504 Q CB 1.269 30.034 28.738 0.045 0.000 1.444 504 Q HN 0.558 nan 8.270 nan 0.000 0.443 505 Q N 0.428 120.248 119.800 0.034 0.000 2.030 505 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 505 Q C -0.039 175.979 176.000 0.029 0.000 0.986 505 Q CA 1.622 57.441 55.803 0.028 0.000 0.843 505 Q CB 0.198 28.948 28.738 0.019 0.000 0.904 505 Q HN 0.477 nan 8.270 nan 0.000 0.420 506 D N 0.582 121.004 120.400 0.037 0.000 2.930 506 D HA 0.060 4.700 4.640 0.000 0.000 0.304 506 D C -0.268 176.050 176.300 0.030 0.000 1.298 506 D CA -0.115 53.903 54.000 0.029 0.000 0.949 506 D CB 0.324 41.141 40.800 0.029 0.000 1.013 506 D HN 0.008 nan 8.370 nan 0.000 0.510 507 D N 0.510 120.937 120.400 0.045 0.000 2.144 507 D HA -0.126 4.514 4.640 0.000 0.000 0.199 507 D C 1.988 178.246 176.300 -0.070 0.000 0.984 507 D CA 0.678 54.720 54.000 0.070 0.000 0.834 507 D CB 0.243 41.122 40.800 0.132 0.000 0.955 507 D HN 0.374 nan 8.370 nan 0.000 0.465 508 A N 0.870 123.648 122.820 -0.071 0.000 1.851 508 A HA -0.165 4.155 4.320 0.000 0.000 0.216 508 A C 2.149 179.618 177.584 -0.192 0.000 1.195 508 A CA 1.275 53.235 52.037 -0.128 0.000 0.622 508 A CB -0.927 18.023 19.000 -0.083 0.000 0.831 508 A HN 0.269 nan 8.150 nan 0.000 0.444 509 L N -0.336 120.807 121.223 -0.134 0.000 2.079 509 L HA -0.123 4.217 4.340 0.000 0.000 0.210 509 L C 2.390 179.103 176.870 -0.263 0.000 1.081 509 L CA 2.469 57.225 54.840 -0.140 0.000 0.752 509 L CB -0.588 41.460 42.059 -0.019 0.000 0.896 509 L HN 0.452 nan 8.230 nan 0.000 0.433 510 R N -1.166 119.185 120.500 -0.249 0.000 2.153 510 R HA 0.041 4.381 4.340 0.000 0.000 0.218 510 R C 2.170 178.058 176.300 -0.687 0.000 1.072 510 R CA 0.873 56.786 56.100 -0.312 0.000 0.990 510 R CB -0.189 30.103 30.300 -0.012 0.000 0.889 510 R HN 0.497 nan 8.270 nan 0.000 0.452 511 A N 0.114 122.341 122.820 -0.988 0.000 1.930 511 A HA -0.089 4.231 4.320 0.000 0.000 0.217 511 A C 2.090 179.262 177.584 -0.687 0.000 1.175 511 A CA 1.412 52.628 52.037 -1.368 0.000 0.627 511 A CB -0.322 18.036 19.000 -1.070 0.000 0.815 511 A HN 0.186 nan 8.150 nan 0.000 0.443 512 V N -0.233 119.386 119.914 -0.492 0.000 2.379 512 V HA -0.169 3.951 4.120 0.000 0.000 0.245 512 V C 3.020 178.869 176.094 -0.408 0.000 1.044 512 V CA 1.683 63.773 62.300 -0.350 0.000 1.036 512 V CB -1.333 30.337 31.823 -0.255 0.000 0.664 512 V HN 0.583 nan 8.190 nan 0.000 0.453 513 A N -0.754 121.717 122.820 -0.582 0.000 1.908 513 A HA -0.307 4.013 4.320 0.000 0.000 0.218 513 A C 2.439 179.561 177.584 -0.770 0.000 1.181 513 A CA 2.227 53.809 52.037 -0.758 0.000 0.627 513 A CB -1.257 16.899 19.000 -1.405 0.000 0.818 513 A HN 0.594 nan 8.150 nan 0.000 0.445 514 C N -0.618 118.142 119.300 -0.900 0.000 2.413 514 C HA -0.007 4.453 4.460 0.000 0.000 0.277 514 C C 2.991 177.809 174.990 -0.287 0.000 1.228 514 C CA 1.291 59.910 59.018 -0.665 0.000 1.731 514 C CB -1.669 25.893 27.740 -0.297 0.000 2.042 514 C HN 0.670 nan 8.230 nan 0.000 0.468 515 G N 0.206 108.855 108.800 -0.251 0.000 2.679 515 G HA2 -0.301 3.659 3.960 0.000 0.000 0.222 515 G HA3 -0.301 3.659 3.960 0.000 0.000 0.222 515 G C 1.657 176.485 174.900 -0.119 0.000 1.164 515 G CA 1.970 46.981 45.100 -0.148 0.000 0.769 515 G HN 0.497 nan 8.290 nan 0.000 0.610 516 V N 0.300 120.118 119.914 -0.160 0.000 2.323 516 V HA -0.089 4.031 4.120 0.000 0.000 0.244 516 V C 2.526 178.580 176.094 -0.066 0.000 1.041 516 V CA 2.124 64.361 62.300 -0.104 0.000 1.025 516 V CB -0.480 31.273 31.823 -0.117 0.000 0.656 516 V HN 0.520 nan 8.190 nan 0.000 0.451 517 E N -0.224 119.928 120.200 -0.079 0.000 2.085 517 E HA -0.256 4.094 4.350 0.000 0.000 0.194 517 E C 2.275 178.881 176.600 0.010 0.000 0.994 517 E CA 1.617 58.019 56.400 0.003 0.000 0.801 517 E CB -0.145 29.618 29.700 0.105 0.000 0.743 517 E HN 0.525 nan 8.360 nan 0.000 0.453 518 M N 0.104 119.701 119.600 -0.005 0.000 2.082 518 M HA -0.250 4.230 4.480 0.000 0.000 0.258 518 M C 2.431 178.736 176.300 0.009 0.000 1.069 518 M CA 1.519 56.822 55.300 0.005 0.000 1.102 518 M CB -0.152 32.452 32.600 0.007 0.000 1.336 518 M HN 0.022 nan 8.290 nan 0.000 0.404 519 Q N 0.239 120.039 119.800 0.000 0.000 2.084 519 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 519 Q C 1.879 177.883 176.000 0.006 0.000 0.978 519 Q CA 1.494 57.300 55.803 0.004 0.000 0.844 519 Q CB -0.454 28.278 28.738 -0.011 0.000 0.898 519 Q HN 0.325 nan 8.270 nan 0.000 0.426 520 L N -0.143 121.083 121.223 0.004 0.000 2.017 520 L HA -0.081 4.259 4.340 0.000 0.000 0.208 520 L C 2.123 178.999 176.870 0.009 0.000 1.073 520 L CA 2.084 56.929 54.840 0.008 0.000 0.745 520 L CB -1.481 40.585 42.059 0.013 0.000 0.894 520 L HN 0.214 nan 8.230 nan 0.000 0.432 521 A N -1.199 121.627 122.820 0.009 0.000 2.019 521 A HA -0.174 4.146 4.320 0.000 0.000 0.219 521 A C 2.296 179.884 177.584 0.007 0.000 1.164 521 A CA 1.170 53.210 52.037 0.004 0.000 0.644 521 A CB -0.728 18.272 19.000 0.000 0.000 0.805 521 A HN 0.391 nan 8.150 nan 0.000 0.449 522 L N -0.200 121.034 121.223 0.018 0.000 2.079 522 L HA -0.217 4.123 4.340 0.000 0.000 0.210 522 L C 2.574 179.452 176.870 0.013 0.000 1.081 522 L CA 1.760 56.619 54.840 0.032 0.000 0.752 522 L CB -0.487 41.600 42.059 0.046 0.000 0.896 522 L HN 0.494 nan 8.230 nan 0.000 0.433 523 R N -0.181 120.324 120.500 0.007 0.000 2.152 523 R HA -0.177 4.163 4.340 0.000 0.000 0.232 523 R C 1.822 178.123 176.300 0.001 0.000 1.117 523 R CA 1.391 57.492 56.100 0.002 0.000 0.981 523 R CB -0.245 30.057 30.300 0.003 0.000 0.870 523 R HN 0.611 nan 8.270 nan 0.000 0.451 524 E N 0.961 121.162 120.200 0.001 0.000 2.086 524 E HA -0.096 4.254 4.350 0.000 0.000 0.190 524 E C 2.213 178.811 176.600 -0.002 0.000 0.975 524 E CA 1.199 57.598 56.400 -0.001 0.000 0.813 524 E CB -0.156 29.542 29.700 -0.003 0.000 0.768 524 E HN 0.258 nan 8.360 nan 0.000 0.457 525 V N 0.545 120.460 119.914 0.001 0.000 2.490 525 V HA -0.193 3.927 4.120 0.000 0.000 0.250 525 V C 1.609 177.698 176.094 -0.008 0.000 1.061 525 V CA 1.767 64.068 62.300 0.000 0.000 1.064 525 V CB -0.468 31.365 31.823 0.017 0.000 0.670 525 V HN 0.094 nan 8.190 nan 0.000 0.461 526 N N 0.033 118.728 118.700 -0.008 0.000 2.354 526 N HA -0.058 4.682 4.740 0.000 0.000 0.179 526 N C 1.851 177.355 175.510 -0.010 0.000 1.021 526 N CA 1.367 54.408 53.050 -0.015 0.000 0.887 526 N CB -0.226 38.252 38.487 -0.015 0.000 0.974 526 N HN 0.629 nan 8.380 nan 0.000 0.437 527 Q N 1.036 120.832 119.800 -0.006 0.000 2.002 527 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 527 Q C 1.957 177.955 176.000 -0.004 0.000 0.988 527 Q CA 1.605 57.405 55.803 -0.004 0.000 0.843 527 Q CB -0.114 28.622 28.738 -0.003 0.000 0.908 527 Q HN 0.381 nan 8.270 nan 0.000 0.420 528 Q N -1.092 118.705 119.800 -0.005 0.000 2.084 528 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 528 Q C 2.084 178.080 176.000 -0.006 0.000 0.978 528 Q CA 1.618 57.418 55.803 -0.005 0.000 0.844 528 Q CB -0.005 28.730 28.738 -0.005 0.000 0.898 528 Q HN 0.243 nan 8.270 nan 0.000 0.426 529 V N -0.326 119.582 119.914 -0.011 0.000 2.244 529 V HA -0.260 3.860 4.120 0.000 0.000 0.244 529 V C 2.301 178.391 176.094 -0.006 0.000 1.042 529 V CA 2.170 64.462 62.300 -0.013 0.000 1.006 529 V CB -0.705 31.101 31.823 -0.029 0.000 0.641 529 V HN 0.423 nan 8.190 nan 0.000 0.446 530 T N -0.407 114.143 114.554 -0.007 0.000 2.759 530 T HA -0.150 4.200 4.350 0.000 0.000 0.269 530 T C 1.735 176.434 174.700 -0.001 0.000 1.042 530 T CA 1.773 63.871 62.100 -0.003 0.000 1.140 530 T CB -0.561 68.304 68.868 -0.004 0.000 0.864 530 T HN 0.639 nan 8.240 nan 0.000 0.455 531 G N 1.355 110.154 108.800 -0.002 0.000 2.484 531 G HA2 -0.124 3.836 3.960 0.000 0.000 0.215 531 G HA3 -0.124 3.836 3.960 0.000 0.000 0.215 531 G C 1.131 176.031 174.900 0.000 0.000 1.219 531 G CA 0.582 45.681 45.100 -0.001 0.000 0.791 531 G HN 0.454 nan 8.290 nan 0.000 0.550 532 L N 1.727 122.950 121.223 0.000 0.000 2.721 532 L HA 0.207 4.547 4.340 0.000 0.000 0.241 532 L C 2.103 178.975 176.870 0.003 0.000 1.168 532 L CA 0.917 55.758 54.840 0.002 0.000 0.866 532 L CB -0.807 41.253 42.059 0.002 0.000 0.996 532 L HN 0.564 nan 8.230 nan 0.000 0.451 533 G N -2.348 106.453 108.800 0.002 0.000 2.137 533 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 533 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 533 G C 0.173 175.076 174.900 0.005 0.000 1.002 533 G CA 0.251 45.353 45.100 0.003 0.000 0.702 533 G HN 0.174 nan 8.290 nan 0.000 0.515 534 L N -0.841 120.386 121.223 0.007 0.000 2.805 534 L HA 0.676 5.016 4.340 0.000 0.000 0.242 534 L C 0.923 177.802 176.870 0.015 0.000 1.180 534 L CA -0.995 53.853 54.840 0.013 0.000 1.001 534 L CB -0.254 41.814 42.059 0.015 0.000 1.864 534 L HN 0.190 nan 8.230 nan 0.000 0.551 535 Q N 1.653 121.470 119.800 0.028 0.000 2.241 535 Q HA 0.343 4.683 4.340 0.000 0.000 0.254 535 Q C -2.445 173.564 176.000 0.015 0.000 0.917 535 Q CA -1.663 54.160 55.803 0.034 0.000 0.919 535 Q CB 1.880 30.663 28.738 0.075 0.000 1.237 535 Q HN 0.241 nan 8.270 nan 0.000 0.434 536 P HA 0.142 nan 4.420 nan 0.000 0.284 536 P C -0.572 176.708 177.300 -0.033 0.000 1.432 536 P CA -0.632 62.458 63.100 -0.017 0.000 0.929 536 P CB 0.344 32.038 31.700 -0.010 0.000 1.158 537 L N 2.883 124.055 121.223 -0.085 0.000 2.543 537 L HA 0.056 4.396 4.340 0.000 0.000 0.285 537 L C 1.138 177.944 176.870 -0.107 0.000 1.236 537 L CA 0.906 55.654 54.840 -0.154 0.000 0.871 537 L CB -0.891 40.984 42.059 -0.308 0.000 1.121 537 L HN 0.414 nan 8.230 nan 0.000 0.501 538 E N 2.579 122.718 120.200 -0.101 0.000 2.207 538 E HA 0.583 4.933 4.350 0.000 0.000 0.270 538 E C -0.736 175.808 176.600 -0.093 0.000 0.927 538 E CA -0.665 55.691 56.400 -0.073 0.000 0.799 538 E CB 2.481 32.157 29.700 -0.039 0.000 1.172 538 E HN 0.532 nan 8.360 nan 0.000 0.404 539 M N 1.372 120.937 119.600 -0.059 0.000 2.457 539 M HA 0.601 5.081 4.480 0.000 0.000 0.300 539 M C -1.206 175.072 176.300 -0.036 0.000 1.141 539 M CA -0.419 54.858 55.300 -0.038 0.000 0.901 539 M CB 1.910 34.525 32.600 0.025 0.000 1.687 539 M HN 0.583 nan 8.290 nan 0.000 0.449 540 G N 4.679 113.461 108.800 -0.029 0.000 2.513 540 G HA2 0.745 4.705 3.960 0.000 0.000 0.317 540 G HA3 0.745 4.705 3.960 0.000 0.000 0.317 540 G C -1.601 173.284 174.900 -0.025 0.000 1.277 540 G CA -0.618 44.443 45.100 -0.064 0.000 0.955 540 G HN 0.755 nan 8.290 nan 0.000 0.484 541 I N 0.851 121.390 120.570 -0.051 0.000 2.569 541 I HA 0.628 4.798 4.170 0.000 0.000 0.296 541 I C 0.532 176.649 176.117 -0.000 0.000 1.028 541 I CA -0.799 60.495 61.300 -0.010 0.000 1.082 541 I CB 2.664 40.660 38.000 -0.006 0.000 1.264 541 I HN 0.584 nan 8.210 nan 0.000 0.429 542 G N 6.198 115.015 108.800 0.028 0.000 2.495 542 G HA2 0.842 4.802 3.960 0.000 0.000 0.318 542 G HA3 0.842 4.802 3.960 0.000 0.000 0.318 542 G C -1.092 173.827 174.900 0.031 0.000 1.257 542 G CA -0.417 44.724 45.100 0.069 0.000 0.962 542 G HN 0.460 nan 8.290 nan 0.000 0.483 543 I N 1.157 121.760 120.570 0.055 0.000 2.607 543 I HA 0.391 4.561 4.170 0.000 0.000 0.290 543 I C -1.107 175.031 176.117 0.034 0.000 1.129 543 I CA -0.950 60.360 61.300 0.017 0.000 1.042 543 I CB 2.798 40.785 38.000 -0.021 0.000 1.242 543 I HN 0.449 nan 8.210 nan 0.000 0.421 544 N N 2.406 121.117 118.700 0.019 0.000 2.264 544 N HA 0.514 5.254 4.740 0.000 0.000 0.288 544 N C -1.560 173.962 175.510 0.020 0.000 1.094 544 N CA -0.267 52.800 53.050 0.029 0.000 0.817 544 N CB 2.495 41.007 38.487 0.041 0.000 1.604 544 N HN 0.484 nan 8.380 nan 0.000 0.473 545 T N 1.252 115.816 114.554 0.018 0.000 2.770 545 T HA 0.836 5.186 4.350 0.000 0.000 0.283 545 T C -0.242 174.471 174.700 0.023 0.000 0.988 545 T CA -0.388 61.721 62.100 0.015 0.000 0.957 545 T CB 0.980 69.846 68.868 -0.002 0.000 0.930 545 T HN 0.694 nan 8.240 nan 0.000 0.443 546 G N 1.848 110.664 108.800 0.027 0.000 2.441 546 G HA2 0.461 4.421 3.960 0.000 0.000 0.294 546 G HA3 0.461 4.421 3.960 0.000 0.000 0.294 546 G C -1.747 173.170 174.900 0.027 0.000 1.393 546 G CA -0.874 44.242 45.100 0.026 0.000 0.796 546 G HN 0.551 nan 8.290 nan 0.000 0.494 547 E N -0.298 119.917 120.200 0.024 0.000 2.316 547 E HA 0.450 4.800 4.350 0.000 0.000 0.275 547 E C 0.136 176.747 176.600 0.019 0.000 1.029 547 E CA -0.364 56.049 56.400 0.021 0.000 0.871 547 E CB 2.065 31.775 29.700 0.017 0.000 1.022 547 E HN 0.766 nan 8.360 nan 0.000 0.418 548 V N -0.716 119.207 119.914 0.015 0.000 3.160 548 V HA 0.500 4.620 4.120 0.000 0.000 0.310 548 V C -0.395 175.695 176.094 -0.007 0.000 1.181 548 V CA -1.098 61.206 62.300 0.006 0.000 1.047 548 V CB 1.812 33.639 31.823 0.006 0.000 1.068 548 V HN 0.334 nan 8.190 nan 0.000 0.441 549 V N 2.850 122.751 119.914 -0.022 0.000 2.432 549 V HA 0.583 4.703 4.120 0.000 0.000 0.271 549 V C 0.298 176.340 176.094 -0.086 0.000 1.046 549 V CA 0.176 62.452 62.300 -0.040 0.000 0.945 549 V CB 1.005 32.806 31.823 -0.037 0.000 0.992 549 V HN 1.111 nan 8.190 nan 0.000 0.471 550 V N 2.342 122.192 119.914 -0.107 0.000 2.815 550 V HA 1.144 5.264 4.120 0.000 0.000 0.314 550 V C 0.071 176.028 176.094 -0.228 0.000 1.064 550 V CA -0.152 62.002 62.300 -0.244 0.000 0.952 550 V CB 1.534 33.244 31.823 -0.188 0.000 1.020 550 V HN 1.202 nan 8.190 nan 0.000 0.439 551 G N 1.914 110.473 108.800 -0.403 0.000 2.377 551 G HA2 0.300 4.260 3.960 0.000 0.000 0.297 551 G HA3 0.300 4.260 3.960 0.000 0.000 0.297 551 G C -1.698 173.083 174.900 -0.197 0.000 1.547 551 G CA -1.099 43.891 45.100 -0.183 0.000 0.833 551 G HN 0.918 nan 8.290 nan 0.000 0.583 552 N N 0.148 118.844 118.700 -0.007 0.000 2.442 552 N HA 0.532 5.272 4.740 0.000 0.000 0.265 552 N C 0.141 175.647 175.510 -0.006 0.000 1.138 552 N CA -0.091 52.984 53.050 0.042 0.000 0.956 552 N CB 0.970 39.511 38.487 0.089 0.000 1.067 552 N HN 0.443 nan 8.380 nan 0.000 0.474 553 I N 0.278 120.839 120.570 -0.016 0.000 2.689 553 I HA 0.825 4.995 4.170 0.000 0.000 0.299 553 I C 0.737 176.851 176.117 -0.006 0.000 1.059 553 I CA -0.873 60.414 61.300 -0.021 0.000 1.055 553 I CB 1.845 39.819 38.000 -0.043 0.000 1.243 553 I HN 0.657 nan 8.210 nan 0.000 0.425 554 G N 2.879 111.676 108.800 -0.005 0.000 2.350 554 G HA2 0.155 4.115 3.960 0.000 0.000 0.276 554 G HA3 0.155 4.115 3.960 0.000 0.000 0.276 554 G C -0.712 174.188 174.900 -0.000 0.000 1.313 554 G CA -0.067 45.032 45.100 -0.001 0.000 0.903 554 G HN 0.867 nan 8.290 nan 0.000 0.490 555 S N -0.770 114.931 115.700 0.001 0.000 2.625 555 S HA 0.402 4.872 4.470 0.000 0.000 0.262 555 S C 1.062 175.664 174.600 0.003 0.000 1.223 555 S CA 0.792 58.993 58.200 0.002 0.000 0.993 555 S CB 0.937 64.138 63.200 0.002 0.000 1.051 555 S HN 0.610 nan 8.310 nan 0.000 0.562 556 E N 1.089 121.291 120.200 0.003 0.000 2.204 556 E HA -0.092 4.258 4.350 0.000 0.000 0.194 556 E C 1.452 178.054 176.600 0.004 0.000 0.989 556 E CA 1.153 57.554 56.400 0.003 0.000 0.824 556 E CB -0.113 29.588 29.700 0.002 0.000 0.756 556 E HN 0.797 nan 8.360 nan 0.000 0.477 557 K N -0.657 119.746 120.400 0.004 0.000 2.440 557 K HA 0.233 4.553 4.320 0.000 0.000 0.207 557 K C 0.818 177.421 176.600 0.004 0.000 1.112 557 K CA -0.278 56.012 56.287 0.004 0.000 1.036 557 K CB 1.201 33.703 32.500 0.003 0.000 0.935 557 K HN -0.222 nan 8.250 nan 0.000 0.564 558 R N 2.088 122.591 120.500 0.005 0.000 2.337 558 R HA 0.250 4.590 4.340 0.000 0.000 0.319 558 R C -1.155 175.150 176.300 0.007 0.000 0.954 558 R CA -0.050 56.053 56.100 0.006 0.000 0.840 558 R CB 1.855 32.158 30.300 0.005 0.000 1.164 558 R HN 0.133 nan 8.270 nan 0.000 0.472 559 T N 1.256 115.816 114.554 0.010 0.000 2.876 559 T HA 0.589 4.939 4.350 0.000 0.000 0.289 559 T C -1.095 173.620 174.700 0.024 0.000 1.014 559 T CA -0.746 61.364 62.100 0.017 0.000 0.986 559 T CB 1.510 70.390 68.868 0.021 0.000 1.021 559 T HN 0.459 nan 8.240 nan 0.000 0.458 560 K N 2.984 123.403 120.400 0.031 0.000 2.468 560 K HA 0.447 4.767 4.320 0.000 0.000 0.252 560 K C -1.942 174.700 176.600 0.070 0.000 0.932 560 K CA -0.851 55.461 56.287 0.042 0.000 0.794 560 K CB 1.312 33.820 32.500 0.014 0.000 1.241 560 K HN 0.619 nan 8.250 nan 0.000 0.428 561 Y N 3.204 123.481 120.300 -0.038 0.000 2.620 561 Y HA 0.361 4.911 4.550 -0.000 0.000 0.352 561 Y C 0.454 176.337 175.900 -0.028 0.000 1.140 561 Y CA 0.079 58.158 58.100 -0.036 0.000 1.529 561 Y CB -0.063 38.367 38.460 -0.050 0.000 1.321 561 Y HN 0.738 nan 8.280 nan 0.000 0.501 562 G N 3.703 112.303 108.800 -0.334 0.000 2.483 562 G HA2 0.431 4.391 3.960 0.000 0.000 0.248 562 G HA3 0.431 4.391 3.960 0.000 0.000 0.248 562 G C -1.192 173.488 174.900 -0.367 0.000 1.248 562 G CA -0.399 44.544 45.100 -0.262 0.000 0.838 562 G HN 0.461 nan 8.290 nan 0.000 0.566 563 V N 1.382 121.186 119.914 -0.184 0.000 2.656 563 V HA 0.604 4.724 4.120 0.000 0.000 0.307 563 V C -0.432 175.628 176.094 -0.058 0.000 1.051 563 V CA -0.592 61.633 62.300 -0.127 0.000 0.893 563 V CB 2.061 33.846 31.823 -0.063 0.000 0.999 563 V HN 0.589 nan 8.190 nan 0.000 0.426 564 V N 2.441 122.329 119.914 -0.044 0.000 2.733 564 V HA 1.021 5.141 4.120 0.000 0.000 0.306 564 V C 0.127 176.221 176.094 -0.001 0.000 1.084 564 V CA 0.208 62.498 62.300 -0.018 0.000 0.905 564 V CB 1.687 33.492 31.823 -0.030 0.000 1.010 564 V HN 1.324 nan 8.190 nan 0.000 0.424 565 G N 2.407 111.218 108.800 0.018 0.000 2.337 565 G HA2 0.551 4.511 3.960 0.000 0.000 0.310 565 G HA3 0.551 4.511 3.960 0.000 0.000 0.310 565 G C 0.359 175.284 174.900 0.042 0.000 1.534 565 G CA 0.103 45.217 45.100 0.024 0.000 0.982 565 G HN 1.248 nan 8.290 nan 0.000 0.672 566 A N -0.023 122.821 122.820 0.039 0.000 1.997 566 A HA -0.116 4.204 4.320 0.000 0.000 0.221 566 A C 2.192 179.813 177.584 0.061 0.000 1.172 566 A CA 2.550 54.616 52.037 0.049 0.000 0.645 566 A CB -0.304 18.720 19.000 0.040 0.000 0.813 566 A HN 0.627 nan 8.150 nan 0.000 0.454 567 Q N -0.540 119.291 119.800 0.052 0.000 2.230 567 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 567 Q C 2.277 178.313 176.000 0.060 0.000 0.963 567 Q CA 1.274 57.108 55.803 0.052 0.000 0.866 567 Q CB -0.616 28.146 28.738 0.040 0.000 0.931 567 Q HN 0.554 nan 8.270 nan 0.000 0.452 568 V N 1.514 121.471 119.914 0.071 0.000 2.270 568 V HA -0.275 3.845 4.120 0.000 0.000 0.245 568 V C 1.711 177.908 176.094 0.172 0.000 1.043 568 V CA 2.020 64.378 62.300 0.096 0.000 1.014 568 V CB -0.779 31.114 31.823 0.117 0.000 0.645 568 V HN 0.406 nan 8.190 nan 0.000 0.447 569 N N 0.156 118.972 118.700 0.193 0.000 2.149 569 N HA -0.150 4.590 4.740 0.000 0.000 0.188 569 N C 1.924 177.557 175.510 0.204 0.000 1.019 569 N CA 1.054 54.249 53.050 0.241 0.000 0.857 569 N CB -0.200 38.370 38.487 0.138 0.000 0.997 569 N HN 0.351 nan 8.380 nan 0.000 0.426 570 L N 0.805 122.109 121.223 0.135 0.000 2.042 570 L HA -0.230 4.110 4.340 0.000 0.000 0.210 570 L C 2.615 179.557 176.870 0.120 0.000 1.076 570 L CA 1.701 56.614 54.840 0.120 0.000 0.749 570 L CB -0.736 41.377 42.059 0.090 0.000 0.893 570 L HN 0.366 nan 8.230 nan 0.000 0.432 571 T N -1.791 112.804 114.554 0.067 0.000 2.746 571 T HA -0.269 4.081 4.350 0.000 0.000 0.267 571 T C 1.748 176.424 174.700 -0.041 0.000 1.039 571 T CA 1.518 63.615 62.100 -0.006 0.000 1.142 571 T CB -0.538 68.291 68.868 -0.065 0.000 0.866 571 T HN 0.415 nan 8.240 nan 0.000 0.444 572 Y N 1.118 121.466 120.300 0.079 0.000 2.165 572 Y HA -0.050 4.500 4.550 -0.000 0.000 0.286 572 Y C 3.022 178.953 175.900 0.051 0.000 1.155 572 Y CA 1.830 59.968 58.100 0.063 0.000 1.164 572 Y CB -0.373 38.114 38.460 0.045 0.000 0.978 572 Y HN 0.148 nan 8.280 nan 0.000 0.513 573 R N 0.543 121.177 120.500 0.223 0.000 2.080 573 R HA -0.193 4.147 4.340 0.000 0.000 0.236 573 R C 2.171 178.601 176.300 0.217 0.000 1.137 573 R CA 1.991 58.183 56.100 0.153 0.000 0.943 573 R CB -0.545 29.867 30.300 0.187 0.000 0.846 573 R HN 0.334 nan 8.270 nan 0.000 0.431 574 I N 0.766 121.503 120.570 0.279 0.000 2.118 574 I HA -0.331 3.839 4.170 0.000 0.000 0.241 574 I C 2.663 179.006 176.117 0.376 0.000 1.070 574 I CA 1.491 63.008 61.300 0.362 0.000 1.327 574 I CB -0.515 37.627 38.000 0.238 0.000 1.034 574 I HN 0.388 nan 8.210 nan 0.000 0.405 575 E N 1.064 121.391 120.200 0.211 0.000 2.118 575 E HA -0.243 4.107 4.350 0.000 0.000 0.195 575 E C 2.226 178.888 176.600 0.104 0.000 0.992 575 E CA 1.909 58.393 56.400 0.140 0.000 0.804 575 E CB -0.053 29.694 29.700 0.078 0.000 0.741 575 E HN 0.558 nan 8.360 nan 0.000 0.458 576 S N -0.714 115.012 115.700 0.044 0.000 2.447 576 S HA -0.140 4.330 4.470 0.000 0.000 0.233 576 S C 1.770 176.284 174.600 -0.143 0.000 1.006 576 S CA 0.637 58.782 58.200 -0.093 0.000 0.957 576 S CB -0.609 62.462 63.200 -0.215 0.000 0.773 576 S HN 0.281 nan 8.310 nan 0.000 0.507 577 Y N 3.540 123.953 120.300 0.188 0.000 2.516 577 Y HA 0.121 4.671 4.550 -0.000 0.000 0.291 577 Y C 1.731 177.797 175.900 0.277 0.000 1.131 577 Y CA 0.370 58.626 58.100 0.260 0.000 1.281 577 Y CB -1.105 37.547 38.460 0.321 0.000 1.013 577 Y HN 0.400 nan 8.280 nan 0.000 0.554 578 T N -0.930 113.706 114.554 0.136 0.000 2.900 578 T HA 0.300 4.650 4.350 0.000 0.000 0.307 578 T C 0.546 175.193 174.700 -0.088 0.000 1.065 578 T CA -0.357 61.586 62.100 -0.262 0.000 1.105 578 T CB 1.286 69.908 68.868 -0.410 0.000 0.979 578 T HN 0.232 nan 8.240 nan 0.000 0.544 579 T N -0.860 113.628 114.554 -0.111 0.000 2.936 579 T HA 0.630 4.980 4.350 0.000 0.000 0.282 579 T C 0.869 175.521 174.700 -0.081 0.000 1.003 579 T CA -0.538 61.532 62.100 -0.051 0.000 1.005 579 T CB 0.662 69.526 68.868 -0.007 0.000 1.097 579 T HN 1.017 nan 8.240 nan 0.000 0.532 580 G N -0.950 107.821 108.800 -0.047 0.000 2.178 580 G HA2 0.373 4.333 3.960 0.000 0.000 0.244 580 G HA3 0.373 4.333 3.960 0.000 0.000 0.244 580 G C 1.205 176.075 174.900 -0.051 0.000 1.213 580 G CA -0.039 45.034 45.100 -0.046 0.000 0.912 580 G HN 1.988 nan 8.290 nan 0.000 0.474 581 G N 1.547 110.314 108.800 -0.055 0.000 2.234 581 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 581 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 581 G C 0.465 175.322 174.900 -0.072 0.000 0.997 581 G CA 0.473 45.545 45.100 -0.047 0.000 0.623 581 G HN 0.868 nan 8.290 nan 0.000 0.514 582 Q N -0.149 119.567 119.800 -0.139 0.000 2.227 582 Q HA 0.723 5.063 4.340 0.000 0.000 0.245 582 Q C -0.177 175.686 176.000 -0.228 0.000 0.926 582 Q CA -0.258 55.414 55.803 -0.219 0.000 0.895 582 Q CB 1.617 30.085 28.738 -0.450 0.000 1.230 582 Q HN 0.453 nan 8.270 nan 0.000 0.450 583 I N 1.897 122.374 120.570 -0.156 0.000 2.447 583 I HA 0.340 4.510 4.170 0.000 0.000 0.287 583 I C -1.183 174.991 176.117 0.095 0.000 1.023 583 I CA -0.608 60.651 61.300 -0.069 0.000 1.083 583 I CB 0.929 38.921 38.000 -0.012 0.000 1.245 583 I HN 0.358 nan 8.210 nan 0.000 0.434 584 F N 6.779 126.767 119.950 0.064 0.000 2.469 584 F HA 0.640 5.167 4.527 -0.000 0.000 0.332 584 F C 0.229 176.079 175.800 0.084 0.000 1.103 584 F CA -1.501 56.553 58.000 0.091 0.000 0.979 584 F CB 1.726 40.790 39.000 0.107 0.000 1.137 584 F HN 0.242 nan 8.300 nan 0.000 0.463 585 I N -0.330 120.434 120.570 0.323 0.000 2.828 585 I HA 0.746 4.916 4.170 0.000 0.000 0.302 585 I C -0.252 176.006 176.117 0.235 0.000 1.101 585 I CA -0.826 60.593 61.300 0.198 0.000 1.031 585 I CB 2.290 40.347 38.000 0.095 0.000 1.231 585 I HN 0.499 nan 8.210 nan 0.000 0.427 586 S N 3.012 118.808 115.700 0.161 0.000 2.645 586 S HA 0.290 4.760 4.470 0.000 0.000 0.266 586 S C 0.837 175.534 174.600 0.162 0.000 1.258 586 S CA -0.147 58.164 58.200 0.185 0.000 0.990 586 S CB 1.431 64.697 63.200 0.110 0.000 0.967 586 S HN 0.743 nan 8.310 nan 0.000 0.556 587 S N 0.889 116.723 115.700 0.222 0.000 2.399 587 S HA -0.093 4.377 4.470 0.000 0.000 0.231 587 S C 2.127 176.718 174.600 -0.015 0.000 1.022 587 S CA 1.473 59.738 58.200 0.108 0.000 0.983 587 S CB -0.973 62.377 63.200 0.249 0.000 0.803 587 S HN 0.977 nan 8.310 nan 0.000 0.480 588 T N -0.314 114.250 114.554 0.017 0.000 2.915 588 T HA -0.052 4.298 4.350 0.000 0.000 0.269 588 T C 1.786 176.463 174.700 -0.039 0.000 1.071 588 T CA 1.582 63.678 62.100 -0.007 0.000 1.132 588 T CB -0.752 68.123 68.868 0.012 0.000 0.878 588 T HN 0.272 nan 8.240 nan 0.000 0.479 589 T N 1.977 116.504 114.554 -0.045 0.000 2.809 589 T HA 0.139 4.489 4.350 0.000 0.000 0.260 589 T C 1.745 176.368 174.700 -0.128 0.000 1.039 589 T CA 0.918 62.974 62.100 -0.072 0.000 1.141 589 T CB -0.441 68.396 68.868 -0.053 0.000 0.869 589 T HN 0.211 nan 8.240 nan 0.000 0.437 590 L N 1.568 122.672 121.223 -0.198 0.000 2.083 590 L HA -0.009 4.331 4.340 0.000 0.000 0.209 590 L C 2.346 179.069 176.870 -0.244 0.000 1.083 590 L CA 1.884 56.541 54.840 -0.306 0.000 0.752 590 L CB -0.556 41.118 42.059 -0.642 0.000 0.899 590 L HN 0.184 nan 8.230 nan 0.000 0.433 591 E N -0.361 119.725 120.200 -0.190 0.000 2.072 591 E HA -0.119 4.231 4.350 0.000 0.000 0.190 591 E C 2.096 178.643 176.600 -0.089 0.000 0.982 591 E CA 1.330 57.653 56.400 -0.129 0.000 0.803 591 E CB -0.287 29.361 29.700 -0.087 0.000 0.755 591 E HN 0.494 nan 8.360 nan 0.000 0.453 592 A N 0.720 123.495 122.820 -0.075 0.000 1.933 592 A HA 0.004 4.324 4.320 0.000 0.000 0.218 592 A C 2.395 179.942 177.584 -0.061 0.000 1.175 592 A CA 1.865 53.869 52.037 -0.054 0.000 0.628 592 A CB -0.857 18.117 19.000 -0.043 0.000 0.814 592 A HN 0.401 nan 8.150 nan 0.000 0.444 593 A N -1.471 121.297 122.820 -0.085 0.000 1.930 593 A HA 0.433 4.753 4.320 0.000 0.000 0.215 593 A C 1.736 179.278 177.584 -0.069 0.000 1.176 593 A CA 1.611 53.598 52.037 -0.083 0.000 0.632 593 A CB -1.066 17.864 19.000 -0.116 0.000 0.819 593 A HN 2.145 nan 8.150 nan 0.000 0.445 594 G N -1.049 107.700 108.800 -0.085 0.000 2.725 594 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 594 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 594 G C 0.042 174.902 174.900 -0.067 0.000 1.357 594 G CA 0.197 45.254 45.100 -0.071 0.000 0.866 594 G HN 0.148 nan 8.290 nan 0.000 0.548 595 D N -0.115 120.264 120.400 -0.034 0.000 2.239 595 D HA -0.088 4.552 4.640 0.000 0.000 0.202 595 D C 2.535 178.874 176.300 0.065 0.000 0.993 595 D CA 1.439 55.445 54.000 0.010 0.000 0.874 595 D CB -0.025 40.789 40.800 0.024 0.000 0.922 595 D HN 0.472 nan 8.370 nan 0.000 0.464 596 R N -0.499 120.012 120.500 0.019 0.000 2.280 596 R HA 0.038 4.378 4.340 0.000 0.000 0.207 596 R C 0.052 176.250 176.300 -0.171 0.000 1.043 596 R CA 0.087 56.179 56.100 -0.014 0.000 1.006 596 R CB 0.321 30.625 30.300 0.008 0.000 0.885 596 R HN 0.037 nan 8.270 nan 0.000 0.467 597 V N 2.411 122.261 119.914 -0.107 0.000 2.387 597 V HA 0.031 4.151 4.120 0.000 0.000 0.260 597 V C -0.007 176.094 176.094 0.012 0.000 1.054 597 V CA -0.216 62.006 62.300 -0.129 0.000 0.967 597 V CB 0.245 31.992 31.823 -0.126 0.000 1.036 597 V HN 0.266 nan 8.190 nan 0.000 0.481 598 H N 3.244 122.307 119.070 -0.012 0.000 2.620 598 H HA 0.563 5.119 4.556 0.000 0.000 0.313 598 H C 0.020 175.368 175.328 0.033 0.000 1.075 598 H CA -0.838 55.215 56.048 0.010 0.000 1.397 598 H CB 1.424 31.199 29.762 0.021 0.000 1.446 598 H HN 0.616 nan 8.280 nan 0.000 0.493 599 V N 0.625 120.650 119.914 0.184 0.000 2.864 599 V HA 0.244 4.364 4.120 0.000 0.000 0.314 599 V C 0.397 176.602 176.094 0.185 0.000 1.073 599 V CA -1.094 61.325 62.300 0.197 0.000 0.956 599 V CB 2.224 34.212 31.823 0.274 0.000 1.023 599 V HN 0.731 nan 8.190 nan 0.000 0.435 600 N N 1.641 120.449 118.700 0.180 0.000 2.446 600 N HA 0.353 5.093 4.740 0.000 0.000 0.179 600 N C 0.733 176.317 175.510 0.124 0.000 1.054 600 N CA 1.331 54.460 53.050 0.132 0.000 0.905 600 N CB 0.815 39.371 38.487 0.115 0.000 0.973 600 N HN 1.289 nan 8.380 nan 0.000 0.448 601 G N 0.393 109.301 108.800 0.181 0.000 2.302 601 G HA2 -0.032 3.928 3.960 0.000 0.000 0.264 601 G HA3 -0.032 3.928 3.960 0.000 0.000 0.264 601 G C -1.819 173.025 174.900 -0.093 0.000 1.335 601 G CA -0.434 44.708 45.100 0.070 0.000 0.982 601 G HN 0.340 nan 8.290 nan 0.000 0.473 602 N N -0.923 117.551 118.700 -0.375 0.000 2.927 602 N HA 0.670 5.410 4.740 0.000 0.000 0.248 602 N C -1.249 173.976 175.510 -0.475 0.000 1.443 602 N CA -0.912 51.745 53.050 -0.654 0.000 0.870 602 N CB 2.174 39.782 38.487 -1.465 0.000 1.444 602 N HN 0.782 nan 8.380 nan 0.000 0.519 603 R N -0.354 119.846 120.500 -0.500 0.000 2.740 603 R HA 0.472 4.812 4.340 0.000 0.000 0.273 603 R C -1.130 174.932 176.300 -0.397 0.000 0.998 603 R CA -0.616 55.259 56.100 -0.376 0.000 0.900 603 R CB 2.454 32.532 30.300 -0.369 0.000 1.223 603 R HN 0.662 nan 8.270 nan 0.000 0.466 604 T N 1.701 116.074 114.554 -0.302 0.000 2.829 604 T HA 0.411 4.761 4.350 0.000 0.000 0.282 604 T C 0.002 174.541 174.700 -0.268 0.000 0.990 604 T CA -0.731 61.209 62.100 -0.266 0.000 1.028 604 T CB 1.401 70.155 68.868 -0.189 0.000 0.951 604 T HN 0.389 nan 8.240 nan 0.000 0.460 605 V N 1.216 120.944 119.914 -0.309 0.000 2.815 605 V HA 0.818 4.938 4.120 0.000 0.000 0.314 605 V C -0.766 175.223 176.094 -0.176 0.000 1.064 605 V CA -1.129 60.967 62.300 -0.339 0.000 0.952 605 V CB 1.889 33.241 31.823 -0.784 0.000 1.020 605 V HN 0.672 nan 8.190 nan 0.000 0.439 606 Q N 3.413 123.158 119.800 -0.092 0.000 2.674 606 Q HA 0.590 4.930 4.340 0.000 0.000 0.249 606 Q C -2.644 173.389 176.000 0.056 0.000 1.011 606 Q CA -1.618 54.176 55.803 -0.016 0.000 0.734 606 Q CB 0.865 29.593 28.738 -0.018 0.000 1.201 606 Q HN 0.827 nan 8.270 nan 0.000 0.498 607 P HA 0.070 nan 4.420 nan 0.000 0.271 607 P C -0.824 176.533 177.300 0.094 0.000 1.233 607 P CA -0.435 62.767 63.100 0.170 0.000 0.789 607 P CB 0.553 32.376 31.700 0.205 0.000 0.951 608 K N 1.099 121.548 120.400 0.082 0.000 2.476 608 K HA 0.028 4.348 4.320 0.000 0.000 0.273 608 K C 0.750 177.375 176.600 0.042 0.000 1.056 608 K CA 0.812 57.130 56.287 0.050 0.000 1.150 608 K CB -0.753 31.770 32.500 0.039 0.000 0.838 608 K HN 0.772 nan 8.250 nan 0.000 0.486 609 G N 2.878 111.697 108.800 0.032 0.000 2.066 609 G HA2 -0.206 3.754 3.960 0.000 0.000 0.238 609 G HA3 -0.206 3.754 3.960 0.000 0.000 0.238 609 G C -0.461 174.456 174.900 0.029 0.000 0.641 609 G CA 0.244 45.360 45.100 0.026 0.000 1.049 609 G HN 0.423 nan 8.290 nan 0.000 0.369 610 V N 3.565 123.498 119.914 0.032 0.000 2.498 610 V HA 0.200 4.320 4.120 0.000 0.000 0.283 610 V C 1.322 177.432 176.094 0.028 0.000 1.015 610 V CA -0.214 62.107 62.300 0.035 0.000 0.867 610 V CB 1.332 33.185 31.823 0.050 0.000 1.025 610 V HN 0.921 nan 8.190 nan 0.000 0.441 611 K N 2.510 122.923 120.400 0.022 0.000 2.097 611 K HA -0.180 4.140 4.320 0.000 0.000 0.214 611 K C 0.125 176.733 176.600 0.013 0.000 1.052 611 K CA 1.825 58.121 56.287 0.016 0.000 0.932 611 K CB -0.019 32.489 32.500 0.014 0.000 0.716 611 K HN 0.500 nan 8.250 nan 0.000 0.455 612 D N 1.708 122.117 120.400 0.015 0.000 2.168 612 D HA 0.299 4.939 4.640 0.000 0.000 0.246 612 D C -2.417 173.886 176.300 0.005 0.000 1.050 612 D CA -2.213 51.793 54.000 0.009 0.000 0.857 612 D CB 1.402 42.209 40.800 0.011 0.000 1.169 612 D HN 0.072 nan 8.370 nan 0.000 0.453 613 P HA 0.011 nan 4.420 nan 0.000 0.267 613 P C -0.500 176.781 177.300 -0.032 0.000 1.200 613 P CA -0.225 62.857 63.100 -0.030 0.000 0.772 613 P CB 0.669 32.342 31.700 -0.045 0.000 0.855 614 V N 3.751 123.631 119.914 -0.056 0.000 2.370 614 V HA 0.181 4.301 4.120 0.000 0.000 0.283 614 V C 0.726 176.741 176.094 -0.131 0.000 1.023 614 V CA -0.941 61.324 62.300 -0.057 0.000 0.857 614 V CB 1.480 33.289 31.823 -0.023 0.000 0.985 614 V HN 0.494 nan 8.190 nan 0.000 0.443 615 V N 6.911 126.760 119.914 -0.108 0.000 2.530 615 V HA 0.652 4.772 4.120 0.000 0.000 0.282 615 V C -0.174 175.804 176.094 -0.194 0.000 1.048 615 V CA -0.065 62.112 62.300 -0.205 0.000 0.997 615 V CB 0.972 32.668 31.823 -0.211 0.000 0.987 615 V HN 0.806 nan 8.190 nan 0.000 0.477 616 I N 3.180 123.521 120.570 -0.382 0.000 2.436 616 I HA 0.651 4.821 4.170 0.000 0.000 0.289 616 I C -1.214 174.632 176.117 -0.451 0.000 1.010 616 I CA -0.783 60.312 61.300 -0.341 0.000 1.098 616 I CB 1.618 39.307 38.000 -0.518 0.000 1.266 616 I HN 0.652 nan 8.210 nan 0.000 0.434 617 W N 3.727 124.914 121.300 -0.188 0.000 2.478 617 W HA 0.429 5.089 4.660 0.000 0.000 0.318 617 W C -0.296 176.241 176.519 0.029 0.000 1.062 617 W CA -0.135 57.150 57.345 -0.100 0.000 1.210 617 W CB 1.171 30.613 29.460 -0.030 0.000 1.325 617 W HN 0.482 nan 8.180 nan 0.000 0.496 618 D N 2.131 122.703 120.400 0.287 0.000 2.316 618 D HA 0.253 4.893 4.640 0.000 0.000 0.245 618 D C -0.708 175.769 176.300 0.295 0.000 1.171 618 D CA -0.073 54.169 54.000 0.403 0.000 0.856 618 D CB 0.937 41.944 40.800 0.344 0.000 1.090 618 D HN 0.042 nan 8.370 nan 0.000 0.476 619 V N 4.139 124.200 119.914 0.245 0.000 2.488 619 V HA 0.373 4.493 4.120 0.000 0.000 0.277 619 V C 1.259 177.418 176.094 0.109 0.000 1.046 619 V CA 0.099 62.484 62.300 0.141 0.000 0.986 619 V CB 0.953 32.819 31.823 0.072 0.000 0.989 619 V HN 0.806 nan 8.190 nan 0.000 0.475 620 A N 3.847 126.735 122.820 0.112 0.000 1.997 620 A HA 0.668 4.988 4.320 0.000 0.000 0.212 620 A C 1.047 178.678 177.584 0.078 0.000 1.178 620 A CA 0.930 53.027 52.037 0.100 0.000 0.698 620 A CB 0.084 19.158 19.000 0.124 0.000 0.842 620 A HN 1.212 nan 8.150 nan 0.000 0.458 621 G N -1.990 106.842 108.800 0.053 0.000 2.340 621 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 621 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 621 G C -1.343 173.444 174.900 -0.190 0.000 1.291 621 G CA 0.143 45.233 45.100 -0.016 0.000 0.841 621 G HN 1.244 nan 8.290 nan 0.000 0.500 622 V N -1.878 117.896 119.914 -0.233 0.000 2.841 622 V HA 0.980 5.099 4.120 0.000 0.000 0.310 622 V C 0.661 176.621 176.094 -0.224 0.000 1.090 622 V CA 0.242 62.352 62.300 -0.317 0.000 0.930 622 V CB 1.216 32.932 31.823 -0.178 0.000 1.014 622 V HN 1.762 nan 8.190 nan 0.000 0.425 623 G N 1.784 110.428 108.800 -0.260 0.000 2.714 623 G HA2 0.420 4.380 3.960 0.000 0.000 0.197 623 G HA3 0.420 4.380 3.960 0.000 0.000 0.197 623 G C -0.155 174.777 174.900 0.053 0.000 1.449 623 G CA -0.600 44.486 45.100 -0.023 0.000 1.065 623 G HN 0.801 nan 8.290 nan 0.000 0.575 624 E N 1.344 121.561 120.200 0.029 0.000 2.413 624 E HA 0.089 4.439 4.350 0.000 0.000 0.263 624 E C -1.581 174.933 176.600 -0.144 0.000 1.015 624 E CA -0.999 55.374 56.400 -0.045 0.000 0.916 624 E CB 1.425 31.107 29.700 -0.029 0.000 0.947 624 E HN 0.204 nan 8.360 nan 0.000 0.440 625 P HA 0.087 nan 4.420 nan 0.000 0.249 625 P C 0.076 177.162 177.300 -0.357 0.000 1.583 625 P CA 0.316 63.218 63.100 -0.329 0.000 0.988 625 P CB -0.082 31.406 31.700 -0.354 0.000 1.530 626 Y N 0.173 120.484 120.300 0.019 0.000 2.353 626 Y HA 0.109 4.659 4.550 -0.000 0.000 0.294 626 Y C 1.164 177.081 175.900 0.029 0.000 1.135 626 Y CA 0.014 58.137 58.100 0.038 0.000 1.176 626 Y CB -0.575 37.902 38.460 0.029 0.000 1.124 626 Y HN -0.077 nan 8.280 nan 0.000 0.537 627 N N 0.761 119.556 118.700 0.158 0.000 2.738 627 N HA -0.184 4.556 4.740 0.000 0.000 0.249 627 N C -1.290 174.281 175.510 0.101 0.000 1.047 627 N CA 0.667 53.780 53.050 0.104 0.000 0.707 627 N CB -1.796 36.735 38.487 0.073 0.000 0.937 627 N HN 0.318 nan 8.380 nan 0.000 0.545 628 L N -0.025 121.255 121.223 0.096 0.000 2.287 628 L HA 0.426 4.766 4.340 0.000 0.000 0.287 628 L C 0.600 177.493 176.870 0.040 0.000 1.022 628 L CA -0.320 54.558 54.840 0.063 0.000 0.814 628 L CB 1.862 43.951 42.059 0.049 0.000 1.217 628 L HN 0.044 nan 8.230 nan 0.000 0.420 629 S N 2.381 118.110 115.700 0.048 0.000 2.537 629 S HA 0.531 5.001 4.470 0.000 0.000 0.301 629 S C 0.711 175.333 174.600 0.035 0.000 1.092 629 S CA -0.657 57.574 58.200 0.052 0.000 1.048 629 S CB 1.405 64.646 63.200 0.067 0.000 1.053 629 S HN 0.609 nan 8.310 nan 0.000 0.501 630 L N 2.666 123.910 121.223 0.034 0.000 2.591 630 L HA 0.301 4.641 4.340 0.000 0.000 0.228 630 L C 1.304 178.192 176.870 0.030 0.000 1.133 630 L CA -0.096 54.760 54.840 0.026 0.000 0.880 630 L CB -0.531 41.541 42.059 0.022 0.000 1.033 630 L HN 0.693 nan 8.230 nan 0.000 0.450 631 A N 0.123 122.966 122.820 0.039 0.000 2.466 631 A HA 0.174 4.494 4.320 0.000 0.000 0.238 631 A C 1.088 178.688 177.584 0.028 0.000 1.074 631 A CA -0.159 51.899 52.037 0.036 0.000 0.774 631 A CB 0.482 19.507 19.000 0.041 0.000 1.015 631 A HN 0.047 nan 8.150 nan 0.000 0.498 632 V N 1.091 121.020 119.914 0.024 0.000 3.646 632 V HA 0.114 4.234 4.120 0.000 0.000 0.277 632 V C 0.644 176.749 176.094 0.019 0.000 1.274 632 V CA 1.020 63.331 62.300 0.019 0.000 1.164 632 V CB -1.857 29.976 31.823 0.017 0.000 0.926 632 V HN 0.870 nan 8.190 nan 0.000 0.442 633 E N 0.000 120.213 120.200 0.022 0.000 2.725 633 E HA 0.000 4.350 4.350 0.000 0.000 0.291 633 E CA 0.000 56.412 56.400 0.021 0.000 0.976 633 E CB 0.000 29.711 29.700 0.018 0.000 0.812 633 E HN 0.000 nan 8.360 nan 0.000 0.440