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_D 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 EPYNLSLAV 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 0.000 176.613 176.600 0.021 0.000 0.988 434 K CA 0.000 56.288 56.287 0.001 0.000 0.838 434 K CB 0.000 32.512 32.500 0.019 0.000 1.064 435 M N 2.590 122.197 119.600 0.012 0.000 2.656 435 M HA 0.222 4.702 4.480 -0.000 0.000 0.139 435 M C -0.446 175.872 176.300 0.030 0.000 0.936 435 M CA -0.060 55.278 55.300 0.063 0.000 0.759 435 M CB 0.793 33.499 32.600 0.176 0.000 3.116 435 M HN 0.854 nan 8.290 nan 0.000 0.340 436 G N 1.105 109.920 108.800 0.026 0.000 3.262 436 G HA2 0.512 4.472 3.960 -0.000 0.000 0.228 436 G HA3 0.512 4.472 3.960 -0.000 0.000 0.228 436 G C 0.582 175.495 174.900 0.021 0.000 1.197 436 G CA 0.326 45.435 45.100 0.015 0.000 0.819 436 G HN 1.357 nan 8.290 nan 0.000 0.531 437 G N -0.414 108.407 108.800 0.035 0.000 3.226 437 G HA2 0.233 4.193 3.960 -0.000 0.000 0.685 437 G HA3 0.233 4.193 3.960 -0.000 0.000 0.685 437 G C -1.673 173.247 174.900 0.033 0.000 1.207 437 G CA -0.408 44.713 45.100 0.035 0.000 0.877 437 G HN 0.405 nan 8.290 nan 0.000 0.585 438 D N 0.027 120.449 120.400 0.036 0.000 2.964 438 D HA 0.557 5.197 4.640 -0.000 0.000 0.234 438 D C 0.157 176.473 176.300 0.026 0.000 1.223 438 D CA -0.721 53.295 54.000 0.028 0.000 0.889 438 D CB 1.367 42.182 40.800 0.026 0.000 1.609 438 D HN 0.585 nan 8.370 nan 0.000 0.523 439 R N 3.302 123.814 120.500 0.021 0.000 2.210 439 R HA 0.533 4.873 4.340 -0.000 0.000 0.338 439 R C -0.412 175.897 176.300 0.015 0.000 1.062 439 R CA -0.397 55.715 56.100 0.019 0.000 0.902 439 R CB 0.257 30.567 30.300 0.017 0.000 1.050 439 R HN 0.583 nan 8.270 nan 0.000 0.461 440 R N 3.224 123.733 120.500 0.015 0.000 2.739 440 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 440 R C -2.994 173.314 176.300 0.012 0.000 1.010 440 R CA -2.312 53.795 56.100 0.011 0.000 0.897 440 R CB 1.544 31.848 30.300 0.007 0.000 1.236 440 R HN 0.315 nan 8.270 nan 0.000 0.466 441 P HA 0.222 nan 4.420 nan 0.000 0.271 441 P C -0.686 176.622 177.300 0.014 0.000 1.216 441 P CA -0.012 63.095 63.100 0.012 0.000 0.771 441 P CB 0.691 32.396 31.700 0.008 0.000 0.864 442 I N 1.558 122.139 120.570 0.019 0.000 2.769 442 I HA 0.255 4.425 4.170 -0.000 0.000 0.298 442 I C 0.044 176.183 176.117 0.036 0.000 1.128 442 I CA -0.641 60.676 61.300 0.029 0.000 1.031 442 I CB 2.606 40.621 38.000 0.024 0.000 1.235 442 I HN 0.103 nan 8.210 nan 0.000 0.423 443 T N 5.983 120.573 114.554 0.061 0.000 2.767 443 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 443 T C -0.141 174.623 174.700 0.106 0.000 0.963 443 T CA -0.296 61.837 62.100 0.056 0.000 1.019 443 T CB 0.515 69.388 68.868 0.008 0.000 0.923 443 T HN 0.162 nan 8.240 nan 0.000 0.468 444 I N 4.239 124.844 120.570 0.058 0.000 2.404 444 I HA 0.478 4.648 4.170 -0.000 0.000 0.293 444 I C -0.294 175.843 176.117 0.033 0.000 0.992 444 I CA -0.843 60.487 61.300 0.049 0.000 1.149 444 I CB 1.544 39.539 38.000 -0.008 0.000 1.315 444 I HN 0.490 nan 8.210 nan 0.000 0.446 445 L N 6.424 127.688 121.223 0.068 0.000 2.356 445 L HA 0.613 4.953 4.340 -0.000 0.000 0.277 445 L C -0.218 176.642 176.870 -0.017 0.000 0.996 445 L CA -0.055 54.811 54.840 0.044 0.000 0.822 445 L CB 1.790 43.937 42.059 0.148 0.000 1.256 445 L HN 0.832 nan 8.230 nan 0.000 0.413 446 T N 0.460 114.972 114.554 -0.071 0.000 2.848 446 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 446 T C -0.370 174.350 174.700 0.033 0.000 0.995 446 T CA -0.545 61.504 62.100 -0.085 0.000 0.970 446 T CB 1.656 70.291 68.868 -0.389 0.000 0.976 446 T HN 0.605 nan 8.240 nan 0.000 0.441 447 S N 1.798 117.572 115.700 0.123 0.000 2.607 447 S HA 0.771 5.241 4.470 -0.000 0.000 0.303 447 S C -1.344 173.374 174.600 0.196 0.000 1.086 447 S CA -0.717 57.582 58.200 0.165 0.000 0.995 447 S CB 2.058 65.388 63.200 0.218 0.000 1.084 447 S HN 1.030 nan 8.310 nan 0.000 0.507 448 D N 0.840 121.330 120.400 0.150 0.000 2.736 448 D HA 0.245 4.885 4.640 -0.000 0.000 0.223 448 D C -1.357 174.958 176.300 0.025 0.000 1.231 448 D CA -0.562 53.507 54.000 0.116 0.000 0.818 448 D CB 1.695 42.579 40.800 0.140 0.000 1.587 448 D HN 0.629 nan 8.370 nan 0.000 0.463 449 L N 3.789 124.983 121.223 -0.049 0.000 2.315 449 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 449 L C 0.811 177.693 176.870 0.019 0.000 1.088 449 L CA -0.848 53.919 54.840 -0.122 0.000 0.899 449 L CB 0.563 42.393 42.059 -0.382 0.000 1.277 449 L HN 0.145 nan 8.230 nan 0.000 0.431 450 R N 2.931 123.446 120.500 0.025 0.000 2.501 450 R HA 0.021 4.361 4.340 -0.000 0.000 0.319 450 R C 1.203 177.538 176.300 0.058 0.000 0.913 450 R CA 0.784 56.911 56.100 0.044 0.000 1.104 450 R CB -0.305 30.015 30.300 0.033 0.000 0.901 450 R HN 0.947 nan 8.270 nan 0.000 0.407 451 G N 2.517 111.352 108.800 0.058 0.000 2.205 451 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.261 451 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.261 451 G C 0.548 175.477 174.900 0.049 0.000 0.980 451 G CA 0.374 45.498 45.100 0.040 0.000 0.632 451 G HN 0.630 nan 8.290 nan 0.000 0.533 452 F N 2.128 122.045 119.950 -0.055 0.000 2.186 452 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 452 F C 2.829 178.598 175.800 -0.050 0.000 1.090 452 F CA 2.861 60.818 58.000 -0.071 0.000 1.307 452 F CB -0.257 38.671 39.000 -0.121 0.000 1.019 452 F HN 0.312 nan 8.300 nan 0.000 0.489 453 T N -2.365 112.165 114.554 -0.041 0.000 2.746 453 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 453 T C 2.314 176.897 174.700 -0.195 0.000 1.039 453 T CA 1.748 63.776 62.100 -0.121 0.000 1.142 453 T CB -0.874 68.002 68.868 0.013 0.000 0.866 453 T HN 0.319 nan 8.240 nan 0.000 0.444 454 S N 0.937 116.558 115.700 -0.131 0.000 2.356 454 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 454 S C 2.426 176.923 174.600 -0.172 0.000 1.032 454 S CA 2.411 60.539 58.200 -0.120 0.000 1.005 454 S CB -1.275 61.885 63.200 -0.068 0.000 0.867 454 S HN 0.894 nan 8.310 nan 0.000 0.449 455 T N 0.125 114.548 114.554 -0.217 0.000 2.915 455 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 455 T C 1.978 176.476 174.700 -0.337 0.000 1.071 455 T CA 1.823 63.788 62.100 -0.226 0.000 1.132 455 T CB -0.912 67.866 68.868 -0.151 0.000 0.878 455 T HN 0.525 nan 8.240 nan 0.000 0.479 456 S N 1.163 116.518 115.700 -0.575 0.000 2.440 456 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 456 S C 1.871 176.317 174.600 -0.258 0.000 1.010 456 S CA 0.916 58.796 58.200 -0.533 0.000 0.972 456 S CB -0.547 62.238 63.200 -0.693 0.000 0.774 456 S HN 0.516 nan 8.310 nan 0.000 0.501 457 E N 1.405 121.488 120.200 -0.196 0.000 2.204 457 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 457 E C 1.913 178.456 176.600 -0.095 0.000 0.989 457 E CA 1.123 57.452 56.400 -0.117 0.000 0.824 457 E CB -0.876 28.770 29.700 -0.091 0.000 0.756 457 E HN 0.725 nan 8.360 nan 0.000 0.477 458 G N 0.015 108.752 108.800 -0.105 0.000 3.189 458 G HA2 0.235 4.195 3.960 -0.000 0.000 0.225 458 G HA3 0.235 4.195 3.960 -0.000 0.000 0.225 458 G C 0.521 175.378 174.900 -0.070 0.000 1.159 458 G CA -0.255 44.800 45.100 -0.075 0.000 0.763 458 G HN 0.014 nan 8.290 nan 0.000 0.549 459 L N 0.239 121.409 121.223 -0.089 0.000 2.352 459 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 459 L C 0.167 177.013 176.870 -0.040 0.000 1.034 459 L CA -1.164 53.638 54.840 -0.063 0.000 0.806 459 L CB 1.377 43.388 42.059 -0.079 0.000 1.244 459 L HN 0.019 nan 8.230 nan 0.000 0.447 460 N N 2.232 120.921 118.700 -0.020 0.000 2.412 460 N HA 0.018 4.758 4.740 -0.000 0.000 0.258 460 N C -1.770 173.739 175.510 -0.002 0.000 1.236 460 N CA -0.780 52.265 53.050 -0.008 0.000 0.882 460 N CB 0.878 39.365 38.487 -0.001 0.000 1.066 460 N HN 0.253 nan 8.380 nan 0.000 0.465 461 P HA -0.233 nan 4.420 nan 0.000 0.217 461 P C 0.298 177.613 177.300 0.025 0.000 1.158 461 P CA 1.785 64.892 63.100 0.012 0.000 0.887 461 P CB 0.086 31.792 31.700 0.010 0.000 0.792 462 E N -0.252 119.961 120.200 0.022 0.000 2.150 462 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 462 E C 2.081 178.701 176.600 0.033 0.000 0.985 462 E CA 0.752 57.167 56.400 0.026 0.000 0.814 462 E CB -0.449 29.263 29.700 0.019 0.000 0.752 462 E HN 0.425 nan 8.360 nan 0.000 0.466 463 E N 0.608 120.826 120.200 0.030 0.000 2.085 463 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 463 E C 2.278 178.922 176.600 0.073 0.000 0.994 463 E CA 1.333 57.757 56.400 0.040 0.000 0.801 463 E CB -0.010 29.707 29.700 0.028 0.000 0.743 463 E HN 0.158 nan 8.360 nan 0.000 0.453 464 V N -0.096 119.866 119.914 0.081 0.000 2.488 464 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 464 V C 2.050 178.241 176.094 0.162 0.000 1.046 464 V CA 1.217 63.617 62.300 0.167 0.000 1.053 464 V CB 0.038 31.925 31.823 0.107 0.000 0.679 464 V HN 0.085 nan 8.190 nan 0.000 0.458 465 V N 0.605 120.578 119.914 0.098 0.000 2.295 465 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 465 V C 2.629 178.755 176.094 0.054 0.000 1.049 465 V CA 2.566 64.915 62.300 0.081 0.000 1.024 465 V CB -0.932 30.930 31.823 0.065 0.000 0.648 465 V HN 0.598 nan 8.190 nan 0.000 0.447 466 K N 0.451 120.876 120.400 0.043 0.000 1.991 466 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 466 K C 1.947 178.548 176.600 0.001 0.000 1.049 466 K CA 1.918 58.218 56.287 0.023 0.000 0.932 466 K CB -0.976 31.539 32.500 0.024 0.000 0.717 466 K HN 0.251 nan 8.250 nan 0.000 0.441 467 V N 0.882 120.799 119.914 0.004 0.000 2.282 467 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 467 V C 2.310 178.304 176.094 -0.167 0.000 1.057 467 V CA 1.725 63.995 62.300 -0.051 0.000 1.032 467 V CB -0.544 31.280 31.823 0.002 0.000 0.645 467 V HN 0.265 nan 8.190 nan 0.000 0.447 468 L N 0.501 121.605 121.223 -0.199 0.000 2.043 468 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 468 L C 2.216 178.935 176.870 -0.252 0.000 1.075 468 L CA 1.903 56.525 54.840 -0.364 0.000 0.752 468 L CB -1.542 40.411 42.059 -0.176 0.000 0.891 468 L HN 0.420 nan 8.230 nan 0.000 0.432 469 N N -0.765 117.904 118.700 -0.051 0.000 2.354 469 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 469 N C 1.941 177.439 175.510 -0.020 0.000 1.021 469 N CA 0.832 53.889 53.050 0.012 0.000 0.887 469 N CB 0.072 38.576 38.487 0.029 0.000 0.974 469 N HN 0.353 nan 8.380 nan 0.000 0.437 470 I N 0.036 120.584 120.570 -0.036 0.000 2.163 470 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 470 I C 2.270 178.365 176.117 -0.036 0.000 1.081 470 I CA 1.062 62.346 61.300 -0.026 0.000 1.353 470 I CB -0.423 37.566 38.000 -0.017 0.000 1.054 470 I HN 0.038 nan 8.210 nan 0.000 0.407 471 Y N 1.614 121.779 120.300 -0.225 0.000 2.053 471 Y HA -0.341 4.209 4.550 -0.000 0.000 0.277 471 Y C 2.321 178.113 175.900 -0.181 0.000 1.159 471 Y CA 1.745 59.681 58.100 -0.275 0.000 1.125 471 Y CB -0.597 37.566 38.460 -0.496 0.000 0.969 471 Y HN -0.028 nan 8.280 nan 0.000 0.492 472 F N 0.446 120.235 119.950 -0.267 0.000 2.134 472 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 472 F C 2.741 178.357 175.800 -0.307 0.000 1.097 472 F CA 1.244 58.971 58.000 -0.455 0.000 1.264 472 F CB -1.454 37.123 39.000 -0.706 0.000 1.001 472 F HN 0.176 nan 8.300 nan 0.000 0.479 473 G N -0.623 108.166 108.800 -0.018 0.000 2.505 473 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.220 473 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.220 473 G C 1.755 176.649 174.900 -0.011 0.000 1.145 473 G CA 1.454 46.548 45.100 -0.008 0.000 0.761 473 G HN 0.269 nan 8.290 nan 0.000 0.571 474 K N -0.577 119.790 120.400 -0.055 0.000 2.137 474 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 474 K C 2.545 179.116 176.600 -0.048 0.000 1.052 474 K CA 0.560 56.820 56.287 -0.046 0.000 0.961 474 K CB -0.205 32.262 32.500 -0.054 0.000 0.741 474 K HN 0.113 nan 8.250 nan 0.000 0.452 475 M N 0.398 119.915 119.600 -0.137 0.000 2.132 475 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 475 M C 2.240 178.576 176.300 0.061 0.000 1.065 475 M CA 1.754 57.001 55.300 -0.090 0.000 1.122 475 M CB -1.323 31.123 32.600 -0.256 0.000 1.365 475 M HN 0.249 nan 8.290 nan 0.000 0.411 476 A N 0.441 123.336 122.820 0.125 0.000 1.908 476 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 476 A C 1.942 179.588 177.584 0.104 0.000 1.181 476 A CA 2.132 54.268 52.037 0.164 0.000 0.627 476 A CB -0.871 18.279 19.000 0.251 0.000 0.818 476 A HN 0.401 nan 8.150 nan 0.000 0.445 477 D N -0.562 119.886 120.400 0.080 0.000 2.106 477 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 477 D C 2.168 178.537 176.300 0.115 0.000 0.997 477 D CA 1.978 56.020 54.000 0.071 0.000 0.834 477 D CB -0.677 40.148 40.800 0.042 0.000 0.956 477 D HN 0.373 nan 8.370 nan 0.000 0.448 478 V N 0.378 120.375 119.914 0.138 0.000 2.358 478 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 478 V C 2.277 178.559 176.094 0.313 0.000 1.047 478 V CA 1.190 63.636 62.300 0.243 0.000 1.035 478 V CB -0.527 31.438 31.823 0.237 0.000 0.658 478 V HN 0.168 nan 8.190 nan 0.000 0.452 479 I N 0.953 121.649 120.570 0.209 0.000 2.208 479 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 479 I C 2.694 178.889 176.117 0.129 0.000 1.097 479 I CA 2.293 63.698 61.300 0.176 0.000 1.363 479 I CB -0.877 37.166 38.000 0.071 0.000 1.051 479 I HN 0.367 nan 8.210 nan 0.000 0.413 480 T N -1.024 113.589 114.554 0.099 0.000 2.708 480 T HA -0.274 4.076 4.350 -0.000 0.000 0.266 480 T C 1.871 176.632 174.700 0.100 0.000 1.037 480 T CA 1.548 63.688 62.100 0.066 0.000 1.146 480 T CB -0.629 68.273 68.868 0.056 0.000 0.865 480 T HN 0.495 nan 8.240 nan 0.000 0.435 481 H N 0.467 119.535 119.070 -0.003 0.000 2.431 481 H HA -0.159 4.397 4.556 -0.000 0.000 0.297 481 H C 1.336 176.562 175.328 -0.171 0.000 1.115 481 H CA 1.545 57.531 56.048 -0.103 0.000 1.277 481 H CB 0.001 29.670 29.762 -0.155 0.000 1.372 481 H HN 0.516 nan 8.280 nan 0.000 0.516 482 H N -1.276 117.805 119.070 0.017 0.000 2.549 482 H HA 0.200 4.756 4.556 0.000 0.000 0.279 482 H C 1.206 176.624 175.328 0.149 0.000 1.018 482 H CA 0.398 56.468 56.048 0.036 0.000 1.175 482 H CB 0.718 30.541 29.762 0.101 0.000 1.485 482 H HN 0.538 nan 8.280 nan 0.000 0.543 483 G N 1.077 109.948 108.800 0.118 0.000 2.305 483 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 483 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 483 G C 0.620 175.445 174.900 -0.126 0.000 1.036 483 G CA 0.219 45.333 45.100 0.023 0.000 0.887 483 G HN 0.668 nan 8.290 nan 0.000 0.505 484 G N -1.248 107.351 108.800 -0.335 0.000 2.477 484 G HA2 0.617 4.577 3.960 -0.000 0.000 0.304 484 G HA3 0.617 4.577 3.960 -0.000 0.000 0.304 484 G C -0.043 174.529 174.900 -0.547 0.000 1.175 484 G CA 0.180 44.663 45.100 -1.028 0.000 0.907 484 G HN 0.513 nan 8.290 nan 0.000 0.509 485 T N 1.536 115.765 114.554 -0.541 0.000 2.753 485 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 485 T C 0.532 175.062 174.700 -0.283 0.000 0.981 485 T CA -0.045 61.866 62.100 -0.316 0.000 0.956 485 T CB 0.614 69.328 68.868 -0.256 0.000 0.936 485 T HN 0.304 nan 8.240 nan 0.000 0.463 486 I N 3.915 124.328 120.570 -0.261 0.000 2.578 486 I HA 0.011 4.181 4.170 -0.000 0.000 0.286 486 I C 1.575 177.523 176.117 -0.282 0.000 1.126 486 I CA 0.023 61.133 61.300 -0.318 0.000 1.380 486 I CB 0.424 38.126 38.000 -0.496 0.000 1.408 486 I HN 0.640 nan 8.210 nan 0.000 0.532 487 D N 6.402 126.675 120.400 -0.212 0.000 2.149 487 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 487 D C 0.294 176.502 176.300 -0.154 0.000 0.967 487 D CA 1.069 54.991 54.000 -0.129 0.000 0.848 487 D CB 0.583 41.349 40.800 -0.057 0.000 0.998 487 D HN 0.710 nan 8.370 nan 0.000 0.474 488 E N -1.014 119.073 120.200 -0.188 0.000 2.352 488 E HA 0.257 4.607 4.350 -0.000 0.000 0.280 488 E C -1.302 175.159 176.600 -0.231 0.000 0.930 488 E CA -0.849 55.435 56.400 -0.193 0.000 0.765 488 E CB 0.611 30.287 29.700 -0.040 0.000 1.219 488 E HN -0.175 nan 8.360 nan 0.000 0.434 489 F N 3.436 123.288 119.950 -0.164 0.000 2.421 489 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 489 F C 0.742 176.468 175.800 -0.124 0.000 1.115 489 F CA -0.600 57.199 58.000 -0.335 0.000 1.160 489 F CB 0.756 39.289 39.000 -0.780 0.000 1.123 489 F HN 0.390 nan 8.300 nan 0.000 0.508 490 M N 0.714 120.466 119.600 0.254 0.000 2.513 490 M HA 0.566 5.046 4.480 -0.000 0.000 0.291 490 M C 1.390 177.902 176.300 0.353 0.000 1.190 490 M CA -0.367 55.083 55.300 0.249 0.000 0.960 490 M CB 0.183 32.916 32.600 0.222 0.000 1.517 490 M HN 0.569 nan 8.290 nan 0.000 0.499 491 G N 1.141 110.100 108.800 0.265 0.000 2.679 491 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.222 491 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.222 491 G C 0.589 175.681 174.900 0.319 0.000 1.164 491 G CA 1.884 47.149 45.100 0.276 0.000 0.769 491 G HN 1.003 nan 8.290 nan 0.000 0.610 492 D N -0.907 119.659 120.400 0.276 0.000 2.895 492 D HA 0.459 5.099 4.640 -0.000 0.000 0.350 492 D C 0.380 176.776 176.300 0.160 0.000 1.389 492 D CA 0.316 54.403 54.000 0.146 0.000 0.812 492 D CB 0.242 41.150 40.800 0.180 0.000 1.164 492 D HN 0.577 nan 8.370 nan 0.000 0.455 493 G N -0.224 108.820 108.800 0.407 0.000 2.506 493 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 493 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 493 G C -1.798 173.430 174.900 0.548 0.000 1.425 493 G CA -0.907 44.448 45.100 0.426 0.000 0.788 493 G HN 0.134 nan 8.290 nan 0.000 0.490 494 I N 0.009 120.826 120.570 0.411 0.000 2.656 494 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 494 I C -1.338 174.873 176.117 0.156 0.000 1.144 494 I CA -0.914 60.566 61.300 0.300 0.000 1.038 494 I CB 2.285 40.489 38.000 0.340 0.000 1.244 494 I HN 0.424 nan 8.210 nan 0.000 0.420 495 L N 7.455 128.720 121.223 0.069 0.000 2.305 495 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 495 L C -0.979 175.864 176.870 -0.045 0.000 1.013 495 L CA -0.324 54.527 54.840 0.018 0.000 0.819 495 L CB 1.570 43.670 42.059 0.068 0.000 1.227 495 L HN 0.364 nan 8.230 nan 0.000 0.417 496 V N 6.216 126.109 119.914 -0.035 0.000 2.604 496 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 496 V C -0.248 175.810 176.094 -0.060 0.000 1.043 496 V CA -0.647 61.603 62.300 -0.083 0.000 0.888 496 V CB 1.884 33.698 31.823 -0.014 0.000 0.995 496 V HN 0.602 nan 8.190 nan 0.000 0.429 497 L N 4.453 125.570 121.223 -0.177 0.000 2.322 497 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 497 L C -1.224 175.487 176.870 -0.264 0.000 1.014 497 L CA -0.236 54.536 54.840 -0.114 0.000 0.815 497 L CB 1.554 43.551 42.059 -0.103 0.000 1.247 497 L HN 0.496 nan 8.230 nan 0.000 0.421 498 F N 1.686 121.604 119.950 -0.054 0.000 2.366 498 F HA 0.558 5.085 4.527 -0.000 0.000 0.366 498 F C 0.903 176.673 175.800 -0.050 0.000 1.096 498 F CA -0.346 57.623 58.000 -0.052 0.000 1.060 498 F CB 1.733 40.703 39.000 -0.051 0.000 1.282 498 F HN 0.677 nan 8.300 nan 0.000 0.450 499 G N 1.993 110.826 108.800 0.055 0.000 2.164 499 G HA2 0.226 4.186 3.960 -0.000 0.000 0.154 499 G HA3 0.226 4.186 3.960 -0.000 0.000 0.154 499 G C -0.553 174.320 174.900 -0.046 0.000 1.014 499 G CA -0.290 44.818 45.100 0.014 0.000 0.683 499 G HN 1.065 nan 8.290 nan 0.000 0.500 500 A N 0.011 122.771 122.820 -0.100 0.000 2.488 500 A HA 0.889 5.209 4.320 -0.000 0.000 0.298 500 A C -1.624 175.790 177.584 -0.284 0.000 1.044 500 A CA -0.621 51.308 52.037 -0.180 0.000 0.693 500 A CB 1.754 20.671 19.000 -0.139 0.000 1.272 500 A HN 0.031 nan 8.150 nan 0.000 0.402 501 P HA 0.034 nan 4.420 nan 0.000 0.231 501 P C 0.695 177.852 177.300 -0.240 0.000 1.168 501 P CA 1.193 63.997 63.100 -0.494 0.000 0.779 501 P CB 0.064 31.280 31.700 -0.808 0.000 0.844 502 T N -2.234 112.216 114.554 -0.173 0.000 2.919 502 T HA 0.647 4.997 4.350 -0.000 0.000 0.282 502 T C -0.049 174.612 174.700 -0.064 0.000 1.020 502 T CA -0.635 61.407 62.100 -0.096 0.000 0.994 502 T CB 1.514 70.337 68.868 -0.075 0.000 1.180 502 T HN 0.148 nan 8.240 nan 0.000 0.566 503 S N -0.144 115.537 115.700 -0.033 0.000 2.547 503 S HA 0.681 5.151 4.470 -0.000 0.000 0.270 503 S C -1.555 173.046 174.600 0.002 0.000 1.150 503 S CA -0.927 57.267 58.200 -0.010 0.000 0.850 503 S CB 2.178 65.372 63.200 -0.010 0.000 1.118 503 S HN 1.190 nan 8.310 nan 0.000 0.461 504 Q N 0.932 120.742 119.800 0.016 0.000 2.814 504 Q HA 0.418 4.758 4.340 -0.000 0.000 0.322 504 Q C 0.321 176.330 176.000 0.015 0.000 0.888 504 Q CA -0.873 54.938 55.803 0.015 0.000 0.768 504 Q CB 0.806 29.555 28.738 0.018 0.000 1.443 504 Q HN 0.697 nan 8.270 nan 0.000 0.497 505 Q N 0.391 120.197 119.800 0.010 0.000 2.170 505 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 505 Q C 0.585 176.587 176.000 0.003 0.000 0.976 505 Q CA 2.422 58.228 55.803 0.004 0.000 0.858 505 Q CB 0.146 28.885 28.738 0.002 0.000 0.907 505 Q HN 0.686 nan 8.270 nan 0.000 0.433 506 D N -1.172 119.236 120.400 0.013 0.000 2.358 506 D HA -0.038 4.602 4.640 -0.000 0.000 0.224 506 D C 0.282 176.581 176.300 -0.001 0.000 1.123 506 D CA -0.019 53.987 54.000 0.010 0.000 0.833 506 D CB 0.074 40.895 40.800 0.035 0.000 0.946 506 D HN 0.100 nan 8.370 nan 0.000 0.505 507 D N 1.688 122.095 120.400 0.013 0.000 2.127 507 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 507 D C 2.100 178.339 176.300 -0.101 0.000 1.000 507 D CA 2.418 56.437 54.000 0.032 0.000 0.839 507 D CB -0.431 40.408 40.800 0.065 0.000 0.955 507 D HN 0.385 nan 8.370 nan 0.000 0.446 508 A N 0.277 123.035 122.820 -0.105 0.000 1.978 508 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 508 A C 2.145 179.581 177.584 -0.248 0.000 1.170 508 A CA 1.104 53.037 52.037 -0.172 0.000 0.636 508 A CB -0.590 18.344 19.000 -0.111 0.000 0.810 508 A HN 0.252 nan 8.150 nan 0.000 0.448 509 L N -0.280 120.828 121.223 -0.192 0.000 2.044 509 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 509 L C 2.405 179.073 176.870 -0.336 0.000 1.075 509 L CA 1.792 56.510 54.840 -0.204 0.000 0.747 509 L CB -0.647 41.366 42.059 -0.078 0.000 0.903 509 L HN 0.323 nan 8.230 nan 0.000 0.435 510 R N -0.466 119.867 120.500 -0.279 0.000 2.105 510 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 510 R C 2.205 178.021 176.300 -0.806 0.000 1.135 510 R CA 1.272 57.163 56.100 -0.348 0.000 0.967 510 R CB -0.667 29.618 30.300 -0.026 0.000 0.861 510 R HN 0.539 nan 8.270 nan 0.000 0.442 511 A N 0.660 122.769 122.820 -1.184 0.000 1.902 511 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 511 A C 2.352 179.497 177.584 -0.732 0.000 1.181 511 A CA 1.553 52.695 52.037 -1.492 0.000 0.623 511 A CB -0.474 17.850 19.000 -1.127 0.000 0.818 511 A HN 0.126 nan 8.150 nan 0.000 0.443 512 V N -0.283 119.309 119.914 -0.536 0.000 2.379 512 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 512 V C 3.019 178.837 176.094 -0.460 0.000 1.044 512 V CA 1.752 63.817 62.300 -0.393 0.000 1.036 512 V CB -1.300 30.349 31.823 -0.290 0.000 0.664 512 V HN 0.596 nan 8.190 nan 0.000 0.453 513 A N -0.945 121.485 122.820 -0.650 0.000 1.972 513 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 513 A C 2.410 179.504 177.584 -0.817 0.000 1.169 513 A CA 2.075 53.617 52.037 -0.825 0.000 0.635 513 A CB -1.086 17.005 19.000 -1.514 0.000 0.810 513 A HN 0.618 nan 8.150 nan 0.000 0.446 514 C N -0.747 118.006 119.300 -0.912 0.000 2.453 514 C HA 0.104 4.564 4.460 -0.000 0.000 0.277 514 C C 2.951 177.756 174.990 -0.309 0.000 1.262 514 C CA 1.140 59.713 59.018 -0.743 0.000 1.718 514 C CB -1.498 26.034 27.740 -0.347 0.000 2.031 514 C HN 0.594 nan 8.230 nan 0.000 0.480 515 G N 0.265 108.910 108.800 -0.258 0.000 2.440 515 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 515 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 515 G C 1.723 176.553 174.900 -0.116 0.000 1.154 515 G CA 1.414 46.434 45.100 -0.133 0.000 0.767 515 G HN 0.462 nan 8.290 nan 0.000 0.552 516 V N 0.691 120.505 119.914 -0.167 0.000 2.287 516 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 516 V C 2.570 178.629 176.094 -0.058 0.000 1.053 516 V CA 2.402 64.636 62.300 -0.110 0.000 1.027 516 V CB -0.490 31.258 31.823 -0.125 0.000 0.646 516 V HN 0.572 nan 8.190 nan 0.000 0.447 517 E N -0.581 119.579 120.200 -0.068 0.000 2.107 517 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 517 E C 2.261 178.891 176.600 0.049 0.000 0.982 517 E CA 1.075 57.497 56.400 0.037 0.000 0.809 517 E CB -0.116 29.680 29.700 0.159 0.000 0.756 517 E HN 0.559 nan 8.360 nan 0.000 0.459 518 M N 0.105 119.719 119.600 0.024 0.000 2.080 518 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 518 M C 2.442 178.768 176.300 0.043 0.000 1.068 518 M CA 1.550 56.874 55.300 0.040 0.000 1.109 518 M CB -0.154 32.471 32.600 0.042 0.000 1.342 518 M HN 0.047 nan 8.290 nan 0.000 0.405 519 Q N 0.682 120.498 119.800 0.026 0.000 2.084 519 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 519 Q C 1.796 177.812 176.000 0.028 0.000 0.978 519 Q CA 1.625 57.444 55.803 0.027 0.000 0.844 519 Q CB -0.347 28.392 28.738 0.003 0.000 0.898 519 Q HN 0.522 nan 8.270 nan 0.000 0.426 520 L N -0.636 120.602 121.223 0.026 0.000 2.093 520 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 520 L C 2.285 179.178 176.870 0.038 0.000 1.085 520 L CA 0.917 55.777 54.840 0.032 0.000 0.755 520 L CB -0.655 41.427 42.059 0.039 0.000 0.904 520 L HN 0.230 nan 8.230 nan 0.000 0.435 521 A N 0.092 122.939 122.820 0.045 0.000 1.972 521 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 521 A C 2.232 179.838 177.584 0.037 0.000 1.169 521 A CA 1.481 53.543 52.037 0.041 0.000 0.635 521 A CB -0.630 18.396 19.000 0.043 0.000 0.810 521 A HN 0.350 nan 8.150 nan 0.000 0.446 522 L N -0.087 121.166 121.223 0.050 0.000 2.191 522 L HA -0.155 4.184 4.340 -0.000 0.000 0.212 522 L C 2.405 179.300 176.870 0.041 0.000 1.103 522 L CA 1.754 56.633 54.840 0.064 0.000 0.769 522 L CB -0.356 41.755 42.059 0.087 0.000 0.908 522 L HN 0.361 nan 8.230 nan 0.000 0.438 523 R N -0.457 120.061 120.500 0.031 0.000 2.092 523 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 523 R C 2.073 178.385 176.300 0.020 0.000 1.119 523 R CA 1.713 57.826 56.100 0.022 0.000 0.970 523 R CB -0.404 29.908 30.300 0.020 0.000 0.864 523 R HN 0.497 nan 8.270 nan 0.000 0.440 524 E N 0.461 120.674 120.200 0.021 0.000 2.106 524 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 524 E C 2.114 178.723 176.600 0.015 0.000 0.984 524 E CA 1.410 57.820 56.400 0.017 0.000 0.806 524 E CB -0.100 29.610 29.700 0.017 0.000 0.750 524 E HN 0.246 nan 8.360 nan 0.000 0.458 525 V N 0.827 120.754 119.914 0.021 0.000 2.427 525 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 525 V C 1.641 177.743 176.094 0.014 0.000 1.051 525 V CA 1.732 64.044 62.300 0.019 0.000 1.048 525 V CB -0.324 31.521 31.823 0.036 0.000 0.666 525 V HN 0.146 nan 8.190 nan 0.000 0.456 526 N N 0.628 119.338 118.700 0.016 0.000 2.223 526 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 526 N C 1.922 177.437 175.510 0.008 0.000 1.016 526 N CA 1.987 55.043 53.050 0.009 0.000 0.863 526 N CB -0.423 38.069 38.487 0.010 0.000 0.983 526 N HN 0.730 nan 8.380 nan 0.000 0.429 527 Q N 0.339 120.144 119.800 0.009 0.000 2.096 527 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 527 Q C 1.980 177.985 176.000 0.007 0.000 0.982 527 Q CA 1.384 57.192 55.803 0.008 0.000 0.850 527 Q CB -0.112 28.631 28.738 0.008 0.000 0.901 527 Q HN 0.487 nan 8.270 nan 0.000 0.422 528 Q N -0.212 119.592 119.800 0.006 0.000 2.020 528 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 528 Q C 2.301 178.304 176.000 0.005 0.000 0.974 528 Q CA 1.400 57.206 55.803 0.005 0.000 0.829 528 Q CB -0.043 28.698 28.738 0.004 0.000 0.894 528 Q HN 0.173 nan 8.270 nan 0.000 0.433 529 V N 0.367 120.284 119.914 0.004 0.000 2.282 529 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 529 V C 2.263 178.363 176.094 0.010 0.000 1.057 529 V CA 2.280 64.583 62.300 0.006 0.000 1.032 529 V CB -0.805 31.017 31.823 -0.001 0.000 0.645 529 V HN 0.459 nan 8.190 nan 0.000 0.447 530 T N -0.429 114.130 114.554 0.009 0.000 2.951 530 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 530 T C 1.772 176.477 174.700 0.008 0.000 1.073 530 T CA 1.242 63.348 62.100 0.009 0.000 1.134 530 T CB -0.363 68.510 68.868 0.008 0.000 0.884 530 T HN 0.644 nan 8.240 nan 0.000 0.479 531 G N 1.099 109.904 108.800 0.007 0.000 2.432 531 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 531 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 531 G C 1.290 176.195 174.900 0.007 0.000 1.135 531 G CA 0.398 45.502 45.100 0.007 0.000 0.767 531 G HN 0.540 nan 8.290 nan 0.000 0.550 532 L N 0.230 121.458 121.223 0.009 0.000 2.552 532 L HA 0.255 4.595 4.340 -0.000 0.000 0.227 532 L C 1.949 178.824 176.870 0.009 0.000 1.146 532 L CA 0.421 55.266 54.840 0.010 0.000 0.858 532 L CB -0.306 41.761 42.059 0.012 0.000 0.969 532 L HN 0.341 nan 8.230 nan 0.000 0.451 533 G N 0.780 109.585 108.800 0.009 0.000 2.137 533 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 533 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 533 G C -0.040 174.866 174.900 0.010 0.000 1.002 533 G CA -0.186 44.919 45.100 0.008 0.000 0.702 533 G HN 0.224 nan 8.290 nan 0.000 0.515 534 L N 1.051 122.283 121.223 0.015 0.000 2.344 534 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 534 L C 1.274 178.156 176.870 0.021 0.000 1.035 534 L CA -1.277 53.576 54.840 0.021 0.000 0.807 534 L CB 1.188 43.267 42.059 0.034 0.000 1.237 534 L HN 0.399 nan 8.230 nan 0.000 0.442 535 Q N 1.999 121.813 119.800 0.023 0.000 2.386 535 Q HA 0.157 4.497 4.340 -0.000 0.000 0.282 535 Q C -2.544 173.473 176.000 0.028 0.000 1.050 535 Q CA -1.486 54.331 55.803 0.023 0.000 0.918 535 Q CB -0.400 28.351 28.738 0.021 0.000 1.266 535 Q HN 0.238 nan 8.270 nan 0.000 0.423 536 P HA 0.069 nan 4.420 nan 0.000 0.268 536 P C -0.478 176.829 177.300 0.012 0.000 1.204 536 P CA -0.446 62.660 63.100 0.012 0.000 0.768 536 P CB 0.312 32.017 31.700 0.008 0.000 0.842 537 L N 3.578 124.793 121.223 -0.014 0.000 2.490 537 L HA 0.050 4.390 4.340 -0.000 0.000 0.274 537 L C 1.167 178.013 176.870 -0.040 0.000 1.201 537 L CA 1.017 55.823 54.840 -0.057 0.000 0.869 537 L CB -0.691 41.273 42.059 -0.159 0.000 1.123 537 L HN 0.341 nan 8.230 nan 0.000 0.484 538 E N 4.351 124.530 120.200 -0.035 0.000 2.171 538 E HA 0.415 4.765 4.350 -0.000 0.000 0.271 538 E C -0.716 175.864 176.600 -0.033 0.000 0.916 538 E CA -0.451 55.938 56.400 -0.018 0.000 0.774 538 E CB 2.500 32.201 29.700 0.003 0.000 1.128 538 E HN 0.509 nan 8.360 nan 0.000 0.403 539 M N 1.626 121.220 119.600 -0.010 0.000 2.326 539 M HA 0.526 5.006 4.480 -0.000 0.000 0.306 539 M C -0.656 175.660 176.300 0.026 0.000 1.054 539 M CA -0.569 54.735 55.300 0.007 0.000 0.922 539 M CB 1.843 34.472 32.600 0.049 0.000 1.632 539 M HN 0.538 nan 8.290 nan 0.000 0.436 540 G N 5.017 113.842 108.800 0.043 0.000 2.371 540 G HA2 0.717 4.677 3.960 -0.000 0.000 0.326 540 G HA3 0.717 4.677 3.960 -0.000 0.000 0.326 540 G C -1.220 173.724 174.900 0.074 0.000 1.127 540 G CA -0.651 44.481 45.100 0.054 0.000 0.885 540 G HN 0.764 nan 8.290 nan 0.000 0.477 541 I N 1.111 121.718 120.570 0.062 0.000 2.466 541 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 541 I C 0.485 176.656 176.117 0.090 0.000 1.026 541 I CA -0.783 60.557 61.300 0.066 0.000 1.078 541 I CB 2.501 40.525 38.000 0.039 0.000 1.249 541 I HN 0.575 nan 8.210 nan 0.000 0.429 542 G N 6.837 115.688 108.800 0.085 0.000 2.415 542 G HA2 0.830 4.790 3.960 -0.000 0.000 0.327 542 G HA3 0.830 4.790 3.960 -0.000 0.000 0.327 542 G C -0.897 174.025 174.900 0.037 0.000 1.182 542 G CA -0.457 44.701 45.100 0.097 0.000 0.924 542 G HN 0.488 nan 8.290 nan 0.000 0.470 543 I N 1.495 122.093 120.570 0.046 0.000 2.499 543 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 543 I C -0.943 175.186 176.117 0.019 0.000 1.048 543 I CA -0.957 60.346 61.300 0.006 0.000 1.062 543 I CB 2.541 40.520 38.000 -0.034 0.000 1.238 543 I HN 0.410 nan 8.210 nan 0.000 0.426 544 N N 2.956 121.659 118.700 0.005 0.000 2.262 544 N HA 0.592 5.332 4.740 -0.000 0.000 0.295 544 N C -1.464 174.051 175.510 0.008 0.000 1.161 544 N CA -0.244 52.815 53.050 0.014 0.000 0.767 544 N CB 2.466 40.964 38.487 0.018 0.000 1.499 544 N HN 0.504 nan 8.380 nan 0.000 0.476 545 T N 0.612 115.172 114.554 0.011 0.000 2.848 545 T HA 0.855 5.205 4.350 -0.000 0.000 0.285 545 T C -0.490 174.219 174.700 0.014 0.000 0.995 545 T CA -0.613 61.492 62.100 0.008 0.000 0.970 545 T CB 1.257 70.122 68.868 -0.005 0.000 0.976 545 T HN 0.712 nan 8.240 nan 0.000 0.441 546 G N 1.375 110.185 108.800 0.016 0.000 2.489 546 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 546 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 546 G C -1.665 173.247 174.900 0.019 0.000 1.487 546 G CA -0.880 44.231 45.100 0.019 0.000 0.795 546 G HN 0.517 nan 8.290 nan 0.000 0.513 547 E N -0.081 120.130 120.200 0.019 0.000 2.366 547 E HA 0.375 4.725 4.350 -0.000 0.000 0.266 547 E C -0.225 176.389 176.600 0.024 0.000 1.015 547 E CA 0.162 56.573 56.400 0.019 0.000 0.906 547 E CB 1.917 31.628 29.700 0.017 0.000 0.979 547 E HN 0.246 nan 8.360 nan 0.000 0.443 548 V N 2.686 122.615 119.914 0.025 0.000 3.102 548 V HA 0.235 4.355 4.120 -0.000 0.000 0.312 548 V C -0.142 175.970 176.094 0.030 0.000 1.135 548 V CA -0.986 61.332 62.300 0.031 0.000 1.022 548 V CB 2.502 34.346 31.823 0.034 0.000 1.056 548 V HN 0.393 nan 8.190 nan 0.000 0.436 549 V N 3.113 123.047 119.914 0.034 0.000 2.432 549 V HA 0.416 4.536 4.120 -0.000 0.000 0.275 549 V C -0.213 175.909 176.094 0.045 0.000 1.043 549 V CA -0.244 62.077 62.300 0.035 0.000 0.925 549 V CB 1.361 33.203 31.823 0.032 0.000 0.985 549 V HN 0.600 nan 8.190 nan 0.000 0.466 550 V N 3.225 123.170 119.914 0.052 0.000 2.581 550 V HA 1.052 5.172 4.120 -0.000 0.000 0.303 550 V C 0.462 176.617 176.094 0.103 0.000 1.041 550 V CA -0.232 62.117 62.300 0.081 0.000 0.907 550 V CB 1.311 33.178 31.823 0.073 0.000 0.994 550 V HN 1.065 nan 8.190 nan 0.000 0.442 551 G N 1.548 110.432 108.800 0.139 0.000 2.523 551 G HA2 0.291 4.251 3.960 -0.000 0.000 0.291 551 G HA3 0.291 4.251 3.960 -0.000 0.000 0.291 551 G C -1.461 173.453 174.900 0.023 0.000 1.450 551 G CA -1.008 44.156 45.100 0.105 0.000 0.790 551 G HN 0.628 nan 8.290 nan 0.000 0.496 552 N N -0.193 118.436 118.700 -0.118 0.000 2.416 552 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 552 N C -0.790 174.648 175.510 -0.120 0.000 1.245 552 N CA 0.019 52.921 53.050 -0.246 0.000 0.940 552 N CB 0.516 38.835 38.487 -0.280 0.000 1.175 552 N HN 0.260 nan 8.380 nan 0.000 0.483 553 I N 2.193 122.702 120.570 -0.102 0.000 2.378 553 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 553 I C 0.659 176.742 176.117 -0.056 0.000 0.992 553 I CA 0.272 61.540 61.300 -0.053 0.000 1.154 553 I CB 1.533 39.520 38.000 -0.022 0.000 1.315 553 I HN 0.641 nan 8.210 nan 0.000 0.448 554 G N 3.771 112.546 108.800 -0.043 0.000 2.403 554 G HA2 0.291 4.251 3.960 -0.000 0.000 0.223 554 G HA3 0.291 4.251 3.960 -0.000 0.000 0.223 554 G C -1.424 173.457 174.900 -0.031 0.000 1.287 554 G CA -0.097 44.981 45.100 -0.036 0.000 0.982 554 G HN 0.742 nan 8.290 nan 0.000 0.471 555 S N -0.536 115.146 115.700 -0.029 0.000 2.600 555 S HA 0.666 5.136 4.470 -0.000 0.000 0.300 555 S C 0.820 175.404 174.600 -0.027 0.000 1.087 555 S CA 0.129 58.314 58.200 -0.024 0.000 0.965 555 S CB 2.420 65.610 63.200 -0.017 0.000 1.089 555 S HN 0.646 nan 8.310 nan 0.000 0.496 556 E N 1.949 122.134 120.200 -0.023 0.000 2.181 556 E HA -0.268 4.082 4.350 -0.000 0.000 0.225 556 E C 1.471 178.055 176.600 -0.027 0.000 1.073 556 E CA 2.038 58.424 56.400 -0.024 0.000 0.916 556 E CB -0.536 29.153 29.700 -0.018 0.000 0.793 556 E HN 0.756 nan 8.360 nan 0.000 0.472 557 K N -0.106 120.281 120.400 -0.022 0.000 2.155 557 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 557 K C 0.962 177.547 176.600 -0.025 0.000 1.052 557 K CA 0.645 56.920 56.287 -0.020 0.000 0.948 557 K CB 0.094 32.586 32.500 -0.014 0.000 0.728 557 K HN -0.057 nan 8.250 nan 0.000 0.448 558 R N 1.400 121.883 120.500 -0.028 0.000 2.886 558 R HA 0.084 4.424 4.340 -0.000 0.000 0.306 558 R C -0.710 175.563 176.300 -0.044 0.000 1.300 558 R CA -0.243 55.839 56.100 -0.030 0.000 1.441 558 R CB 1.069 31.357 30.300 -0.021 0.000 1.328 558 R HN 0.101 nan 8.270 nan 0.000 0.629 559 T N -1.015 113.502 114.554 -0.062 0.000 2.882 559 T HA 0.506 4.856 4.350 -0.000 0.000 0.287 559 T C 0.044 174.676 174.700 -0.113 0.000 1.014 559 T CA -0.581 61.463 62.100 -0.092 0.000 1.049 559 T CB 1.367 70.163 68.868 -0.119 0.000 1.001 559 T HN 0.373 nan 8.240 nan 0.000 0.525 560 K N 0.037 120.352 120.400 -0.142 0.000 2.579 560 K HA 0.357 4.677 4.320 -0.000 0.000 0.284 560 K C -1.702 174.776 176.600 -0.203 0.000 0.990 560 K CA -1.197 55.001 56.287 -0.148 0.000 0.880 560 K CB 0.811 33.276 32.500 -0.059 0.000 1.488 560 K HN 0.522 nan 8.250 nan 0.000 0.425 561 Y N 0.994 121.273 120.300 -0.034 0.000 2.637 561 Y HA 0.257 4.807 4.550 -0.000 0.000 0.350 561 Y C 1.046 176.928 175.900 -0.029 0.000 1.069 561 Y CA 0.551 58.632 58.100 -0.031 0.000 1.397 561 Y CB 0.727 39.163 38.460 -0.040 0.000 1.163 561 Y HN 0.758 nan 8.280 nan 0.000 0.527 562 G N 1.738 110.596 108.800 0.097 0.000 2.705 562 G HA2 0.630 4.590 3.960 -0.000 0.000 0.299 562 G HA3 0.630 4.590 3.960 -0.000 0.000 0.299 562 G C -1.469 173.479 174.900 0.080 0.000 1.315 562 G CA -0.680 44.460 45.100 0.066 0.000 1.045 562 G HN 0.412 nan 8.290 nan 0.000 0.517 563 V N -0.712 119.240 119.914 0.063 0.000 2.817 563 V HA 0.581 4.701 4.120 -0.000 0.000 0.303 563 V C -1.163 174.967 176.094 0.059 0.000 1.151 563 V CA -0.424 61.912 62.300 0.061 0.000 0.929 563 V CB 2.119 33.976 31.823 0.056 0.000 1.030 563 V HN 0.728 nan 8.190 nan 0.000 0.427 564 V N 3.965 123.910 119.914 0.052 0.000 2.808 564 V HA 1.087 5.207 4.120 -0.000 0.000 0.308 564 V C 0.170 176.291 176.094 0.046 0.000 1.099 564 V CA 0.110 62.440 62.300 0.049 0.000 0.920 564 V CB 1.249 33.094 31.823 0.037 0.000 1.014 564 V HN 1.568 nan 8.190 nan 0.000 0.425 565 G N 1.943 110.773 108.800 0.049 0.000 2.353 565 G HA2 0.551 4.511 3.960 -0.000 0.000 0.308 565 G HA3 0.551 4.511 3.960 -0.000 0.000 0.308 565 G C 0.360 175.292 174.900 0.053 0.000 1.418 565 G CA 0.005 45.131 45.100 0.044 0.000 0.966 565 G HN 1.412 nan 8.290 nan 0.000 0.638 566 A N -0.689 122.159 122.820 0.045 0.000 2.093 566 A HA -0.088 4.232 4.320 -0.000 0.000 0.222 566 A C 2.147 179.766 177.584 0.058 0.000 1.162 566 A CA 2.817 54.883 52.037 0.050 0.000 0.655 566 A CB -0.226 18.796 19.000 0.038 0.000 0.805 566 A HN 0.651 nan 8.150 nan 0.000 0.461 567 Q N -1.094 118.738 119.800 0.054 0.000 2.212 567 Q HA 0.010 4.350 4.340 -0.000 0.000 0.199 567 Q C 2.186 178.222 176.000 0.060 0.000 0.950 567 Q CA 1.286 57.118 55.803 0.049 0.000 0.863 567 Q CB -0.489 28.271 28.738 0.038 0.000 0.944 567 Q HN 0.577 nan 8.270 nan 0.000 0.465 568 V N 0.208 120.168 119.914 0.077 0.000 2.379 568 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 568 V C 1.401 177.606 176.094 0.185 0.000 1.044 568 V CA 1.903 64.264 62.300 0.101 0.000 1.036 568 V CB -0.345 31.549 31.823 0.118 0.000 0.664 568 V HN 0.255 nan 8.190 nan 0.000 0.453 569 N N 0.441 119.256 118.700 0.191 0.000 2.166 569 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 569 N C 1.813 177.448 175.510 0.208 0.000 1.019 569 N CA 1.879 55.066 53.050 0.230 0.000 0.856 569 N CB -0.608 37.954 38.487 0.125 0.000 0.993 569 N HN 0.559 nan 8.380 nan 0.000 0.426 570 L N 0.468 121.769 121.223 0.130 0.000 2.083 570 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 570 L C 2.241 179.168 176.870 0.095 0.000 1.083 570 L CA 1.470 56.369 54.840 0.099 0.000 0.752 570 L CB -0.513 41.584 42.059 0.062 0.000 0.899 570 L HN 0.256 nan 8.230 nan 0.000 0.433 571 T N -1.979 112.610 114.554 0.058 0.000 2.951 571 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 571 T C 1.625 176.310 174.700 -0.025 0.000 1.073 571 T CA 1.063 63.157 62.100 -0.010 0.000 1.134 571 T CB -0.295 68.528 68.868 -0.074 0.000 0.884 571 T HN 0.410 nan 8.240 nan 0.000 0.479 572 Y N 0.895 121.242 120.300 0.079 0.000 2.263 572 Y HA 0.152 4.702 4.550 -0.000 0.000 0.292 572 Y C 2.874 178.824 175.900 0.083 0.000 1.130 572 Y CA 0.589 58.736 58.100 0.078 0.000 1.179 572 Y CB -0.038 38.459 38.460 0.062 0.000 0.998 572 Y HN 0.024 nan 8.280 nan 0.000 0.532 573 R N 0.416 121.058 120.500 0.236 0.000 2.073 573 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 573 R C 2.176 178.634 176.300 0.262 0.000 1.134 573 R CA 1.368 57.588 56.100 0.200 0.000 0.952 573 R CB -1.052 29.359 30.300 0.184 0.000 0.850 573 R HN 0.428 nan 8.270 nan 0.000 0.433 574 I N 0.851 121.545 120.570 0.207 0.000 2.226 574 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 574 I C 2.594 178.872 176.117 0.270 0.000 1.100 574 I CA 1.187 62.599 61.300 0.188 0.000 1.374 574 I CB -0.363 37.696 38.000 0.099 0.000 1.057 574 I HN 0.236 nan 8.210 nan 0.000 0.413 575 E N 1.171 121.500 120.200 0.215 0.000 2.106 575 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 575 E C 2.254 178.983 176.600 0.215 0.000 0.984 575 E CA 1.711 58.239 56.400 0.213 0.000 0.806 575 E CB 0.050 29.837 29.700 0.146 0.000 0.750 575 E HN 0.522 nan 8.360 nan 0.000 0.458 576 S N -0.518 115.279 115.700 0.162 0.000 2.419 576 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 576 S C 1.779 176.360 174.600 -0.032 0.000 1.016 576 S CA 0.838 59.056 58.200 0.029 0.000 0.974 576 S CB -0.726 62.427 63.200 -0.078 0.000 0.786 576 S HN 0.333 nan 8.310 nan 0.000 0.492 577 Y N 1.925 122.296 120.300 0.119 0.000 2.583 577 Y HA 0.246 4.796 4.550 -0.000 0.000 0.293 577 Y C 1.674 177.775 175.900 0.335 0.000 1.157 577 Y CA 0.348 58.530 58.100 0.137 0.000 1.315 577 Y CB -0.562 37.869 38.460 -0.047 0.000 1.021 577 Y HN 0.194 nan 8.280 nan 0.000 0.536 578 T N 0.608 115.438 114.554 0.460 0.000 2.899 578 T HA 0.237 4.587 4.350 -0.000 0.000 0.295 578 T C 0.564 175.361 174.700 0.163 0.000 1.033 578 T CA -0.242 62.053 62.100 0.325 0.000 1.084 578 T CB 0.578 69.587 68.868 0.236 0.000 0.979 578 T HN 0.254 nan 8.240 nan 0.000 0.532 579 T N 0.340 114.940 114.554 0.077 0.000 2.910 579 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 579 T C 0.748 175.453 174.700 0.009 0.000 0.989 579 T CA -0.817 61.306 62.100 0.040 0.000 0.968 579 T CB 0.672 69.556 68.868 0.028 0.000 1.135 579 T HN 0.647 nan 8.240 nan 0.000 0.562 580 G N -1.276 107.529 108.800 0.009 0.000 2.305 580 G HA2 0.395 4.355 3.960 -0.000 0.000 0.243 580 G HA3 0.395 4.355 3.960 -0.000 0.000 0.243 580 G C 1.182 176.073 174.900 -0.014 0.000 1.288 580 G CA -0.039 45.062 45.100 0.001 0.000 0.901 580 G HN 1.880 nan 8.290 nan 0.000 0.516 581 G N 1.471 110.262 108.800 -0.015 0.000 2.258 581 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.233 581 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.233 581 G C 0.467 175.334 174.900 -0.055 0.000 1.006 581 G CA 0.587 45.672 45.100 -0.026 0.000 0.620 581 G HN 1.117 nan 8.290 nan 0.000 0.511 582 Q N 0.309 120.056 119.800 -0.088 0.000 2.214 582 Q HA 0.777 5.117 4.340 -0.000 0.000 0.251 582 Q C -0.226 175.681 176.000 -0.155 0.000 0.936 582 Q CA -0.824 54.874 55.803 -0.175 0.000 0.894 582 Q CB 1.812 30.341 28.738 -0.350 0.000 1.252 582 Q HN 0.432 nan 8.270 nan 0.000 0.448 583 I N 1.560 122.018 120.570 -0.186 0.000 2.410 583 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 583 I C -1.038 175.018 176.117 -0.102 0.000 1.009 583 I CA -0.555 60.685 61.300 -0.099 0.000 1.111 583 I CB 0.846 38.809 38.000 -0.061 0.000 1.262 583 I HN 0.537 nan 8.210 nan 0.000 0.443 584 F N 7.059 127.035 119.950 0.044 0.000 2.411 584 F HA 0.550 5.077 4.527 0.000 0.000 0.352 584 F C 0.370 176.201 175.800 0.053 0.000 1.123 584 F CA -0.980 57.054 58.000 0.055 0.000 1.044 584 F CB 1.498 40.532 39.000 0.056 0.000 1.135 584 F HN 0.364 nan 8.300 nan 0.000 0.461 585 I N 0.919 121.674 120.570 0.308 0.000 2.603 585 I HA 0.595 4.765 4.170 -0.000 0.000 0.300 585 I C -0.049 176.206 176.117 0.230 0.000 1.017 585 I CA -0.715 60.699 61.300 0.190 0.000 1.098 585 I CB 1.922 39.989 38.000 0.111 0.000 1.279 585 I HN 0.493 nan 8.210 nan 0.000 0.437 586 S N 3.429 119.217 115.700 0.147 0.000 2.600 586 S HA 0.165 4.635 4.470 -0.000 0.000 0.265 586 S C 0.987 175.731 174.600 0.240 0.000 1.325 586 S CA -0.068 58.224 58.200 0.154 0.000 1.002 586 S CB 1.359 64.606 63.200 0.077 0.000 0.921 586 S HN 0.764 nan 8.310 nan 0.000 0.554 587 S N 1.142 117.019 115.700 0.295 0.000 2.383 587 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 587 S C 2.207 176.853 174.600 0.076 0.000 1.030 587 S CA 1.786 60.149 58.200 0.273 0.000 1.002 587 S CB -1.122 62.258 63.200 0.300 0.000 0.829 587 S HN 0.991 nan 8.310 nan 0.000 0.467 588 T N -0.327 114.263 114.554 0.060 0.000 2.821 588 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 588 T C 1.816 176.510 174.700 -0.011 0.000 1.046 588 T CA 1.748 63.858 62.100 0.018 0.000 1.139 588 T CB -0.970 67.909 68.868 0.020 0.000 0.871 588 T HN 0.331 nan 8.240 nan 0.000 0.454 589 T N 2.175 116.724 114.554 -0.008 0.000 2.821 589 T HA 0.088 4.438 4.350 -0.000 0.000 0.267 589 T C 1.778 176.428 174.700 -0.083 0.000 1.046 589 T CA 0.994 63.069 62.100 -0.043 0.000 1.139 589 T CB -0.458 68.390 68.868 -0.033 0.000 0.871 589 T HN 0.208 nan 8.240 nan 0.000 0.454 590 L N 2.214 123.376 121.223 -0.102 0.000 2.027 590 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 590 L C 2.470 179.231 176.870 -0.182 0.000 1.074 590 L CA 1.832 56.549 54.840 -0.205 0.000 0.745 590 L CB -0.748 41.055 42.059 -0.427 0.000 0.898 590 L HN 0.419 nan 8.230 nan 0.000 0.433 591 E N -0.683 119.435 120.200 -0.137 0.000 2.150 591 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 591 E C 1.945 178.498 176.600 -0.078 0.000 0.985 591 E CA 1.043 57.382 56.400 -0.103 0.000 0.814 591 E CB -0.522 29.137 29.700 -0.068 0.000 0.752 591 E HN 0.510 nan 8.360 nan 0.000 0.466 592 A N 1.542 124.321 122.820 -0.069 0.000 1.970 592 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 592 A C 2.395 179.937 177.584 -0.071 0.000 1.170 592 A CA 1.185 53.188 52.037 -0.057 0.000 0.645 592 A CB -0.367 18.607 19.000 -0.044 0.000 0.816 592 A HN 0.351 nan 8.150 nan 0.000 0.447 593 A N -1.146 121.617 122.820 -0.096 0.000 1.930 593 A HA 0.446 4.766 4.320 -0.000 0.000 0.215 593 A C 1.667 179.192 177.584 -0.098 0.000 1.176 593 A CA 1.506 53.478 52.037 -0.109 0.000 0.632 593 A CB -1.020 17.893 19.000 -0.145 0.000 0.819 593 A HN 2.087 nan 8.150 nan 0.000 0.445 594 G N -0.895 107.840 108.800 -0.107 0.000 2.760 594 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 594 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 594 G C 0.290 175.126 174.900 -0.106 0.000 1.359 594 G CA 0.215 45.257 45.100 -0.097 0.000 0.861 594 G HN 0.247 nan 8.290 nan 0.000 0.541 595 D N -0.007 120.346 120.400 -0.078 0.000 2.286 595 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 595 D C 2.358 178.640 176.300 -0.030 0.000 1.012 595 D CA 1.827 55.800 54.000 -0.045 0.000 0.901 595 D CB 0.034 40.822 40.800 -0.020 0.000 0.903 595 D HN 0.540 nan 8.370 nan 0.000 0.451 596 R N -0.256 120.198 120.500 -0.077 0.000 2.275 596 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 596 R C 0.683 176.754 176.300 -0.382 0.000 0.989 596 R CA -0.004 56.004 56.100 -0.153 0.000 1.016 596 R CB 0.263 30.516 30.300 -0.078 0.000 0.918 596 R HN 0.050 nan 8.270 nan 0.000 0.473 597 V N 2.862 122.619 119.914 -0.262 0.000 2.470 597 V HA 0.018 4.138 4.120 -0.000 0.000 0.276 597 V C 0.099 176.076 176.094 -0.196 0.000 1.040 597 V CA -0.079 62.056 62.300 -0.276 0.000 1.008 597 V CB 0.380 32.086 31.823 -0.195 0.000 0.990 597 V HN 0.248 nan 8.190 nan 0.000 0.477 598 H N 2.874 121.914 119.070 -0.051 0.000 2.489 598 H HA 0.645 5.201 4.556 -0.000 0.000 0.322 598 H C -0.507 174.816 175.328 -0.010 0.000 1.091 598 H CA -0.745 55.284 56.048 -0.031 0.000 1.291 598 H CB 1.849 31.602 29.762 -0.014 0.000 1.436 598 H HN 0.434 nan 8.280 nan 0.000 0.480 599 V N 3.185 123.186 119.914 0.145 0.000 2.588 599 V HA 0.055 4.175 4.120 -0.000 0.000 0.304 599 V C 0.175 176.369 176.094 0.167 0.000 1.042 599 V CA -0.617 61.774 62.300 0.152 0.000 0.877 599 V CB 1.842 33.744 31.823 0.132 0.000 0.996 599 V HN 0.897 nan 8.190 nan 0.000 0.425 600 N N 3.067 121.862 118.700 0.157 0.000 2.412 600 N HA 0.426 5.166 4.740 -0.000 0.000 0.184 600 N C 0.428 176.019 175.510 0.136 0.000 1.101 600 N CA 0.577 53.696 53.050 0.116 0.000 0.881 600 N CB 0.555 39.083 38.487 0.067 0.000 0.969 600 N HN 0.911 nan 8.380 nan 0.000 0.459 601 G N 0.368 109.295 108.800 0.212 0.000 2.361 601 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.305 601 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.305 601 G C -2.223 172.735 174.900 0.096 0.000 1.367 601 G CA -0.940 44.246 45.100 0.144 0.000 0.951 601 G HN 0.195 nan 8.290 nan 0.000 0.615 602 N N -0.806 117.826 118.700 -0.113 0.000 2.525 602 N HA 0.739 5.479 4.740 -0.000 0.000 0.270 602 N C -1.026 174.312 175.510 -0.287 0.000 1.321 602 N CA -0.908 51.913 53.050 -0.382 0.000 0.797 602 N CB 2.521 40.362 38.487 -1.077 0.000 1.529 602 N HN 0.724 nan 8.380 nan 0.000 0.491 603 R N -0.376 119.887 120.500 -0.394 0.000 2.744 603 R HA 0.490 4.830 4.340 -0.000 0.000 0.279 603 R C -1.105 174.933 176.300 -0.436 0.000 0.977 603 R CA -0.671 55.207 56.100 -0.370 0.000 0.906 603 R CB 2.428 32.477 30.300 -0.420 0.000 1.197 603 R HN 0.600 nan 8.270 nan 0.000 0.463 604 T N 1.654 116.003 114.554 -0.341 0.000 2.770 604 T HA 0.431 4.781 4.350 -0.000 0.000 0.283 604 T C -0.846 173.672 174.700 -0.303 0.000 0.988 604 T CA -0.506 61.414 62.100 -0.299 0.000 0.957 604 T CB 1.422 70.163 68.868 -0.211 0.000 0.930 604 T HN 0.095 nan 8.240 nan 0.000 0.443 605 V N 3.507 123.218 119.914 -0.338 0.000 2.709 605 V HA 0.517 4.637 4.120 -0.000 0.000 0.308 605 V C -0.853 175.111 176.094 -0.217 0.000 1.062 605 V CA -0.651 61.416 62.300 -0.389 0.000 0.901 605 V CB 2.215 33.566 31.823 -0.787 0.000 1.003 605 V HN 0.726 nan 8.190 nan 0.000 0.425 606 Q N 4.929 124.659 119.800 -0.117 0.000 2.932 606 Q HA 0.391 4.731 4.340 -0.000 0.000 0.248 606 Q C -2.666 173.345 176.000 0.017 0.000 0.982 606 Q CA -1.431 54.345 55.803 -0.046 0.000 0.730 606 Q CB 2.036 30.751 28.738 -0.038 0.000 1.249 606 Q HN 0.541 nan 8.270 nan 0.000 0.476 607 P HA 0.130 nan 4.420 nan 0.000 0.272 607 P C -0.669 176.668 177.300 0.061 0.000 1.230 607 P CA -0.277 62.889 63.100 0.111 0.000 0.788 607 P CB 0.764 32.552 31.700 0.146 0.000 0.949 608 K N 0.912 121.344 120.400 0.054 0.000 2.530 608 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 608 K C 1.390 178.007 176.600 0.028 0.000 1.004 608 K CA 1.111 57.417 56.287 0.032 0.000 1.071 608 K CB -0.731 31.782 32.500 0.023 0.000 0.876 608 K HN 0.810 nan 8.250 nan 0.000 0.487 609 G N 0.961 109.773 108.800 0.020 0.000 2.200 609 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 609 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 609 G C 0.242 175.155 174.900 0.020 0.000 0.993 609 G CA 0.608 45.719 45.100 0.017 0.000 0.701 609 G HN 0.623 nan 8.290 nan 0.000 0.524 610 V N -3.242 116.687 119.914 0.024 0.000 2.785 610 V HA 0.825 4.945 4.120 -0.000 0.000 0.300 610 V C 1.477 177.579 176.094 0.013 0.000 1.062 610 V CA -0.323 61.990 62.300 0.023 0.000 1.029 610 V CB 1.488 33.328 31.823 0.029 0.000 1.024 610 V HN 0.055 nan 8.190 nan 0.000 0.477 611 K N 2.022 122.429 120.400 0.012 0.000 1.992 611 K HA 0.029 4.349 4.320 -0.000 0.000 0.225 611 K C 0.709 177.310 176.600 0.001 0.000 1.020 611 K CA 1.794 58.085 56.287 0.007 0.000 1.042 611 K CB -0.479 32.026 32.500 0.008 0.000 0.772 611 K HN 0.958 nan 8.250 nan 0.000 0.444 612 D N 0.205 120.604 120.400 -0.003 0.000 2.447 612 D HA 0.201 4.841 4.640 -0.000 0.000 0.265 612 D C -2.306 173.980 176.300 -0.022 0.000 1.250 612 D CA -1.257 52.737 54.000 -0.010 0.000 1.046 612 D CB -0.216 40.579 40.800 -0.009 0.000 1.095 612 D HN 0.090 nan 8.370 nan 0.000 0.555 613 P HA 0.167 nan 4.420 nan 0.000 0.279 613 P C -0.877 176.383 177.300 -0.067 0.000 1.239 613 P CA -0.310 62.755 63.100 -0.059 0.000 0.789 613 P CB 0.904 32.565 31.700 -0.065 0.000 0.933 614 V N 4.060 123.914 119.914 -0.100 0.000 2.409 614 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 614 V C 0.462 176.451 176.094 -0.174 0.000 1.020 614 V CA -0.936 61.303 62.300 -0.101 0.000 0.848 614 V CB 1.921 33.692 31.823 -0.087 0.000 0.990 614 V HN 0.466 nan 8.190 nan 0.000 0.430 615 V N 7.665 127.486 119.914 -0.154 0.000 2.465 615 V HA 0.641 4.761 4.120 -0.000 0.000 0.279 615 V C -0.111 175.803 176.094 -0.300 0.000 1.045 615 V CA -0.122 62.008 62.300 -0.283 0.000 0.938 615 V CB 1.022 32.646 31.823 -0.331 0.000 0.986 615 V HN 0.777 nan 8.190 nan 0.000 0.467 616 I N 3.562 123.856 120.570 -0.461 0.000 2.562 616 I HA 0.715 4.885 4.170 -0.000 0.000 0.301 616 I C -1.262 174.645 176.117 -0.350 0.000 1.003 616 I CA -0.858 60.247 61.300 -0.325 0.000 1.127 616 I CB 1.909 39.629 38.000 -0.466 0.000 1.304 616 I HN 0.655 nan 8.210 nan 0.000 0.446 617 W N 2.940 124.326 121.300 0.143 0.000 2.600 617 W HA 0.395 5.055 4.660 0.000 0.000 0.325 617 W C -0.706 175.992 176.519 0.300 0.000 1.034 617 W CA -0.286 57.169 57.345 0.184 0.000 1.226 617 W CB 1.384 30.891 29.460 0.080 0.000 1.379 617 W HN 0.486 nan 8.180 nan 0.000 0.466 618 D N 2.164 122.822 120.400 0.431 0.000 2.339 618 D HA 0.250 4.890 4.640 -0.000 0.000 0.256 618 D C -0.620 175.744 176.300 0.106 0.000 1.214 618 D CA 0.013 54.082 54.000 0.114 0.000 0.877 618 D CB 1.007 41.806 40.800 -0.001 0.000 1.111 618 D HN 0.070 nan 8.370 nan 0.000 0.478 619 V N 4.417 124.350 119.914 0.031 0.000 2.455 619 V HA 0.360 4.480 4.120 -0.000 0.000 0.273 619 V C 1.313 177.408 176.094 0.000 0.000 1.045 619 V CA 0.094 62.408 62.300 0.024 0.000 0.976 619 V CB 0.774 32.588 31.823 -0.015 0.000 0.993 619 V HN 0.813 nan 8.190 nan 0.000 0.475 620 A N 4.012 126.855 122.820 0.038 0.000 1.935 620 A HA 0.615 4.935 4.320 -0.000 0.000 0.214 620 A C 1.095 178.706 177.584 0.045 0.000 1.178 620 A CA 1.051 53.115 52.037 0.044 0.000 0.640 620 A CB -0.057 18.989 19.000 0.077 0.000 0.825 620 A HN 1.218 nan 8.150 nan 0.000 0.447 621 G N -2.731 106.095 108.800 0.043 0.000 2.349 621 G HA2 0.465 4.425 3.960 -0.000 0.000 0.294 621 G HA3 0.465 4.425 3.960 -0.000 0.000 0.294 621 G C -1.820 173.009 174.900 -0.119 0.000 1.380 621 G CA -0.007 45.102 45.100 0.015 0.000 0.811 621 G HN 0.507 nan 8.290 nan 0.000 0.519 622 V N 0.343 120.172 119.914 -0.141 0.000 2.604 622 V HA 0.778 4.898 4.120 -0.000 0.000 0.305 622 V C 1.129 177.135 176.094 -0.146 0.000 1.043 622 V CA 0.276 62.425 62.300 -0.252 0.000 0.888 622 V CB 1.286 32.971 31.823 -0.231 0.000 0.995 622 V HN 1.294 nan 8.190 nan 0.000 0.429 623 G N 2.215 110.855 108.800 -0.267 0.000 2.624 623 G HA2 0.318 4.278 3.960 -0.000 0.000 0.217 623 G HA3 0.318 4.278 3.960 -0.000 0.000 0.217 623 G C -0.169 174.781 174.900 0.084 0.000 1.506 623 G CA -0.220 44.881 45.100 0.001 0.000 1.072 623 G HN 0.642 nan 8.290 nan 0.000 0.568 624 E N 0.951 121.189 120.200 0.064 0.000 2.384 624 E HA 0.202 4.552 4.350 -0.000 0.000 0.266 624 E C -1.395 175.190 176.600 -0.026 0.000 1.012 624 E CA -1.589 54.822 56.400 0.019 0.000 0.901 624 E CB 1.344 31.052 29.700 0.013 0.000 0.967 624 E HN 0.116 nan 8.360 nan 0.000 0.435 625 P HA -0.016 nan 4.420 nan 0.000 0.249 625 P C 0.018 177.160 177.300 -0.264 0.000 1.229 625 P CA 0.646 63.591 63.100 -0.258 0.000 0.788 625 P CB 0.133 31.611 31.700 -0.371 0.000 1.072 626 Y N 0.429 120.734 120.300 0.009 0.000 2.269 626 Y HA 0.058 4.608 4.550 0.000 0.000 0.294 626 Y C 1.054 176.972 175.900 0.031 0.000 1.120 626 Y CA 0.272 58.389 58.100 0.028 0.000 1.159 626 Y CB -1.186 37.283 38.460 0.016 0.000 1.024 626 Y HN -0.091 nan 8.280 nan 0.000 0.532 627 N N 0.963 119.764 118.700 0.168 0.000 2.689 627 N HA -0.203 4.537 4.740 -0.000 0.000 0.263 627 N C -1.333 174.247 175.510 0.117 0.000 0.987 627 N CA 0.731 53.854 53.050 0.120 0.000 0.782 627 N CB -1.608 36.929 38.487 0.084 0.000 0.903 627 N HN 0.342 nan 8.380 nan 0.000 0.547 628 L N -0.342 120.950 121.223 0.116 0.000 2.296 628 L HA 0.477 4.817 4.340 -0.000 0.000 0.286 628 L C 0.536 177.439 176.870 0.054 0.000 1.023 628 L CA -0.386 54.502 54.840 0.080 0.000 0.812 628 L CB 1.870 43.965 42.059 0.061 0.000 1.223 628 L HN 0.073 nan 8.230 nan 0.000 0.421 629 S N 1.990 117.721 115.700 0.052 0.000 2.521 629 S HA 0.530 5.000 4.470 -0.000 0.000 0.295 629 S C 0.692 175.309 174.600 0.029 0.000 1.098 629 S CA -0.624 57.605 58.200 0.048 0.000 0.999 629 S CB 1.480 64.714 63.200 0.057 0.000 1.034 629 S HN 0.583 nan 8.310 nan 0.000 0.483 630 L N 3.095 124.329 121.223 0.019 0.000 2.179 630 L HA 0.277 4.617 4.340 -0.000 0.000 0.208 630 L C 1.517 178.393 176.870 0.010 0.000 1.096 630 L CA 0.374 55.218 54.840 0.007 0.000 0.779 630 L CB -0.508 41.546 42.059 -0.008 0.000 0.922 630 L HN 0.775 nan 8.230 nan 0.000 0.443 631 A N 0.950 123.779 122.820 0.015 0.000 2.581 631 A HA 0.198 4.518 4.320 -0.000 0.000 0.257 631 A C -0.109 177.482 177.584 0.012 0.000 1.022 631 A CA 0.741 52.785 52.037 0.013 0.000 0.812 631 A CB -0.213 18.797 19.000 0.016 0.000 0.918 631 A HN 0.126 nan 8.150 nan 0.000 0.516 632 V N 0.000 119.919 119.914 0.008 0.000 2.409 632 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 632 V CA 0.000 62.305 62.300 0.008 0.000 1.235 632 V CB 0.000 31.828 31.823 0.007 0.000 1.184 632 V HN 0.000 nan 8.190 nan 0.000 0.556