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 1l7o_1_B DATA FIRST_RESID 504 DATA SEQUENCE KKKLILFNFD STLVNNETID EIAREAGVEE EVKKITKEAX EGKLNFEQSL DATA SEQUENCE RKRVSLLKDL PIEKVEKAIK RITPTEGAEE TIKELKNRGY VVAVVSGGFD DATA SEQUENCE IAVNKIKEKL GLDYAFANRL IVKDGKLTGD VEGEVLKENA KGEILEKIAK DATA SEQUENCE IEGINLEDTV AVGDGANDIS XFKKAGLKIA FCAKPILKEK ADICIEKRDL DATA SEQUENCE REILKYIK 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 504 K HA 0.000 nan 4.320 nan 0.000 0.191 504 K C 0.000 176.542 176.600 -0.096 0.000 0.988 504 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 504 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 505 K N 3.652 124.001 120.400 -0.085 0.000 2.205 505 K HA 0.306 4.626 4.320 -0.000 0.000 0.279 505 K C -0.865 175.638 176.600 -0.161 0.000 1.027 505 K CA -0.158 56.069 56.287 -0.100 0.000 0.932 505 K CB 0.905 33.379 32.500 -0.044 0.000 1.032 505 K HN 0.435 nan 8.250 nan 0.000 0.466 506 K N 2.666 122.905 120.400 -0.268 0.000 2.400 506 K HA 0.485 4.804 4.320 -0.000 0.000 0.246 506 K C -1.401 175.107 176.600 -0.155 0.000 0.995 506 K CA -1.059 55.009 56.287 -0.366 0.000 0.840 506 K CB 1.662 33.594 32.500 -0.946 0.000 1.293 506 K HN 0.283 nan 8.250 nan 0.000 0.445 507 L N 1.938 123.166 121.223 0.007 0.000 2.410 507 L HA 0.614 4.953 4.340 -0.000 0.000 0.270 507 L C -1.510 175.498 176.870 0.230 0.000 0.983 507 L CA -0.508 54.426 54.840 0.156 0.000 0.822 507 L CB 1.625 43.728 42.059 0.073 0.000 1.285 507 L HN 0.707 nan 8.230 nan 0.000 0.409 508 I N 5.221 125.927 120.570 0.226 0.000 2.436 508 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 508 I C -1.855 174.246 176.117 -0.027 0.000 1.010 508 I CA -0.890 60.413 61.300 0.006 0.000 1.098 508 I CB 1.763 39.650 38.000 -0.189 0.000 1.266 508 I HN 0.735 nan 8.210 nan 0.000 0.434 509 L N 8.330 129.488 121.223 -0.107 0.000 2.349 509 L HA 0.609 4.948 4.340 -0.000 0.000 0.278 509 L C -1.765 175.054 176.870 -0.084 0.000 0.996 509 L CA 0.040 54.884 54.840 0.007 0.000 0.825 509 L CB 1.292 43.372 42.059 0.036 0.000 1.243 509 L HN 0.410 nan 8.230 nan 0.000 0.412 510 F N 3.553 123.546 119.950 0.070 0.000 2.425 510 F HA 0.424 4.951 4.527 -0.000 0.000 0.331 510 F C 0.857 176.704 175.800 0.078 0.000 1.085 510 F CA -0.297 57.735 58.000 0.052 0.000 1.028 510 F CB 1.207 40.222 39.000 0.024 0.000 1.177 510 F HN 0.609 nan 8.300 nan 0.000 0.487 511 N N 1.659 120.516 118.700 0.261 0.000 2.530 511 N HA 0.038 4.778 4.740 -0.000 0.000 0.277 511 N C 0.208 175.866 175.510 0.247 0.000 1.168 511 N CA -0.279 52.883 53.050 0.187 0.000 0.979 511 N CB 0.803 39.351 38.487 0.101 0.000 1.141 511 N HN 0.595 nan 8.380 nan 0.000 0.459 512 F N 2.366 122.346 119.950 0.050 0.000 2.084 512 F HA 0.128 4.655 4.527 -0.000 0.000 0.283 512 F C 0.133 175.943 175.800 0.017 0.000 1.141 512 F CA 0.714 58.729 58.000 0.025 0.000 1.146 512 F CB -0.600 38.405 39.000 0.008 0.000 1.035 512 F HN 0.481 nan 8.300 nan 0.000 0.485 513 D N 1.170 121.601 120.400 0.051 0.000 2.502 513 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 513 D C 0.685 176.946 176.300 -0.065 0.000 1.188 513 D CA 1.351 55.301 54.000 -0.083 0.000 0.890 513 D CB 0.419 41.253 40.800 0.056 0.000 1.140 513 D HN 0.397 nan 8.370 nan 0.000 0.505 514 S N -0.019 115.617 115.700 -0.106 0.000 2.769 514 S HA -0.244 4.226 4.470 -0.000 0.000 0.264 514 S C 1.385 176.024 174.600 0.064 0.000 1.288 514 S CA 1.700 59.886 58.200 -0.022 0.000 1.378 514 S CB -1.120 62.083 63.200 0.005 0.000 1.702 514 S HN 0.651 nan 8.310 nan 0.000 0.656 515 T N 0.720 115.298 114.554 0.041 0.000 3.480 515 T HA 0.303 4.653 4.350 -0.000 0.000 0.229 515 T C 1.446 176.118 174.700 -0.046 0.000 0.944 515 T CA 0.633 62.818 62.100 0.143 0.000 1.388 515 T CB -0.303 68.666 68.868 0.169 0.000 1.180 515 T HN 0.149 nan 8.240 nan 0.000 0.414 516 L N 2.205 123.349 121.223 -0.132 0.000 2.201 516 L HA 0.186 4.526 4.340 -0.000 0.000 0.212 516 L C 0.578 177.276 176.870 -0.286 0.000 1.105 516 L CA 0.946 55.623 54.840 -0.272 0.000 0.775 516 L CB -0.258 41.673 42.059 -0.213 0.000 0.913 516 L HN 0.291 nan 8.230 nan 0.000 0.440 517 V N -4.971 114.724 119.914 -0.365 0.000 3.074 517 V HA 0.494 4.614 4.120 -0.000 0.000 0.314 517 V C 0.749 176.710 176.094 -0.221 0.000 1.117 517 V CA -0.843 61.249 62.300 -0.348 0.000 1.014 517 V CB 1.441 32.910 31.823 -0.590 0.000 1.057 517 V HN 0.023 nan 8.190 nan 0.000 0.438 518 N N 1.212 119.827 118.700 -0.141 0.000 2.354 518 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 518 N C 0.231 175.694 175.510 -0.078 0.000 1.021 518 N CA 0.834 53.841 53.050 -0.073 0.000 0.887 518 N CB -0.246 38.216 38.487 -0.041 0.000 0.974 518 N HN 0.827 nan 8.380 nan 0.000 0.437 519 N N 0.794 119.427 118.700 -0.112 0.000 2.458 519 N HA 0.150 4.890 4.740 -0.000 0.000 0.271 519 N C -0.292 175.177 175.510 -0.069 0.000 1.210 519 N CA -0.176 52.832 53.050 -0.070 0.000 0.978 519 N CB 0.819 39.283 38.487 -0.039 0.000 1.206 519 N HN -0.126 nan 8.380 nan 0.000 0.536 520 E N 0.134 120.330 120.200 -0.006 0.000 2.113 520 E HA 0.188 4.538 4.350 -0.000 0.000 0.273 520 E C 0.251 176.894 176.600 0.072 0.000 0.924 520 E CA -0.276 56.141 56.400 0.028 0.000 0.764 520 E CB 1.000 30.722 29.700 0.037 0.000 1.104 520 E HN 0.550 nan 8.360 nan 0.000 0.406 521 T N 2.993 117.616 114.554 0.115 0.000 2.635 521 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 521 T C 1.829 176.647 174.700 0.197 0.000 1.040 521 T CA 1.056 63.261 62.100 0.175 0.000 1.156 521 T CB -0.081 68.902 68.868 0.192 0.000 0.863 521 T HN 0.378 nan 8.240 nan 0.000 0.430 522 I N 1.854 122.532 120.570 0.181 0.000 2.208 522 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 522 I C 1.712 177.923 176.117 0.156 0.000 1.097 522 I CA 1.528 62.974 61.300 0.244 0.000 1.363 522 I CB -0.438 37.682 38.000 0.199 0.000 1.051 522 I HN 0.080 nan 8.210 nan 0.000 0.413 523 D N 0.422 120.888 120.400 0.109 0.000 2.117 523 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 523 D C 2.112 178.457 176.300 0.074 0.000 0.987 523 D CA 1.110 55.156 54.000 0.077 0.000 0.829 523 D CB -0.274 40.559 40.800 0.056 0.000 0.961 523 D HN 0.390 nan 8.370 nan 0.000 0.460 524 E N 0.471 120.722 120.200 0.084 0.000 2.077 524 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 524 E C 2.458 179.105 176.600 0.078 0.000 0.989 524 E CA 0.399 56.844 56.400 0.075 0.000 0.800 524 E CB -0.231 29.519 29.700 0.083 0.000 0.746 524 E HN 0.429 nan 8.360 nan 0.000 0.452 525 I N 0.806 121.440 120.570 0.105 0.000 2.439 525 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 525 I C 2.369 178.521 176.117 0.059 0.000 1.139 525 I CA 0.772 62.124 61.300 0.085 0.000 1.438 525 I CB -0.282 37.784 38.000 0.110 0.000 1.085 525 I HN -0.031 nan 8.210 nan 0.000 0.427 526 A N 1.099 123.959 122.820 0.067 0.000 1.969 526 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 526 A C 2.419 180.024 177.584 0.034 0.000 1.169 526 A CA 1.507 53.572 52.037 0.047 0.000 0.635 526 A CB -0.555 18.476 19.000 0.052 0.000 0.810 526 A HN 0.377 nan 8.150 nan 0.000 0.445 527 R N -0.322 120.200 120.500 0.036 0.000 2.073 527 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 527 R C 1.797 178.111 176.300 0.022 0.000 1.134 527 R CA 1.663 57.779 56.100 0.027 0.000 0.952 527 R CB -0.244 30.073 30.300 0.028 0.000 0.850 527 R HN 0.345 nan 8.270 nan 0.000 0.433 528 E N 0.232 120.447 120.200 0.025 0.000 2.204 528 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 528 E C 1.563 178.170 176.600 0.012 0.000 0.990 528 E CA 1.358 57.769 56.400 0.018 0.000 0.821 528 E CB -0.060 29.652 29.700 0.020 0.000 0.750 528 E HN 0.527 nan 8.360 nan 0.000 0.477 529 A N -0.501 122.326 122.820 0.012 0.000 2.178 529 A HA 0.291 4.611 4.320 -0.000 0.000 0.211 529 A C 1.640 179.228 177.584 0.007 0.000 1.157 529 A CA 0.982 53.023 52.037 0.006 0.000 0.780 529 A CB -0.060 18.942 19.000 0.004 0.000 0.828 529 A HN 0.239 nan 8.150 nan 0.000 0.476 530 G N -0.900 107.906 108.800 0.010 0.000 2.160 530 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.251 530 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.251 530 G C 0.633 175.539 174.900 0.009 0.000 1.008 530 G CA 0.862 45.967 45.100 0.009 0.000 0.724 530 G HN 1.692 nan 8.290 nan 0.000 0.514 531 V N -2.382 117.539 119.914 0.012 0.000 2.988 531 V HA 0.481 4.601 4.120 -0.000 0.000 0.356 531 V C 1.540 177.644 176.094 0.017 0.000 1.380 531 V CA 0.908 63.215 62.300 0.012 0.000 1.184 531 V CB 0.168 31.997 31.823 0.010 0.000 1.204 531 V HN 0.572 nan 8.190 nan 0.000 0.530 532 E N -0.114 120.098 120.200 0.019 0.000 2.268 532 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 532 E C 1.405 178.016 176.600 0.019 0.000 0.995 532 E CA 1.221 57.635 56.400 0.023 0.000 0.836 532 E CB -0.044 29.671 29.700 0.024 0.000 0.763 532 E HN 0.579 nan 8.360 nan 0.000 0.491 533 E N 1.352 121.560 120.200 0.014 0.000 2.072 533 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 533 E C 1.986 178.593 176.600 0.012 0.000 0.982 533 E CA 0.736 57.143 56.400 0.012 0.000 0.803 533 E CB -0.141 29.564 29.700 0.009 0.000 0.755 533 E HN 0.363 nan 8.360 nan 0.000 0.453 534 E N 0.641 120.848 120.200 0.011 0.000 2.072 534 E HA -0.101 4.248 4.350 -0.000 0.000 0.191 534 E C 2.187 178.794 176.600 0.012 0.000 0.985 534 E CA 0.578 56.984 56.400 0.009 0.000 0.801 534 E CB 0.149 29.853 29.700 0.007 0.000 0.750 534 E HN 0.025 nan 8.360 nan 0.000 0.452 535 V N 1.437 121.362 119.914 0.017 0.000 2.407 535 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 535 V C 2.548 178.657 176.094 0.024 0.000 1.055 535 V CA 1.790 64.105 62.300 0.024 0.000 1.049 535 V CB -0.417 31.427 31.823 0.035 0.000 0.662 535 V HN 0.217 nan 8.190 nan 0.000 0.455 536 K N 0.044 120.457 120.400 0.022 0.000 2.063 536 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 536 K C 2.266 178.875 176.600 0.016 0.000 1.048 536 K CA 1.648 57.947 56.287 0.020 0.000 0.928 536 K CB -0.105 32.405 32.500 0.017 0.000 0.713 536 K HN 0.389 nan 8.250 nan 0.000 0.442 537 K N 0.374 120.782 120.400 0.013 0.000 2.026 537 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 537 K C 2.134 178.740 176.600 0.010 0.000 1.048 537 K CA 1.578 57.871 56.287 0.010 0.000 0.929 537 K CB -0.146 32.359 32.500 0.007 0.000 0.713 537 K HN 0.176 nan 8.250 nan 0.000 0.439 538 I N 0.867 121.443 120.570 0.010 0.000 2.208 538 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 538 I C 2.192 178.316 176.117 0.012 0.000 1.097 538 I CA 1.319 62.623 61.300 0.007 0.000 1.363 538 I CB -0.513 37.488 38.000 0.003 0.000 1.051 538 I HN 0.206 nan 8.210 nan 0.000 0.413 539 T N 0.449 115.015 114.554 0.020 0.000 2.708 539 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 539 T C 1.968 176.684 174.700 0.026 0.000 1.037 539 T CA 1.237 63.355 62.100 0.029 0.000 1.146 539 T CB -0.151 68.739 68.868 0.035 0.000 0.865 539 T HN 0.270 nan 8.240 nan 0.000 0.435 540 K N 0.670 121.082 120.400 0.020 0.000 2.057 540 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 540 K C 2.458 179.067 176.600 0.015 0.000 1.049 540 K CA 1.324 57.621 56.287 0.016 0.000 0.931 540 K CB -0.150 32.357 32.500 0.012 0.000 0.714 540 K HN 0.438 nan 8.250 nan 0.000 0.440 541 E N 0.591 120.798 120.200 0.013 0.000 2.153 541 E HA -0.121 4.228 4.350 -0.000 0.000 0.194 541 E C 0.443 177.052 176.600 0.015 0.000 0.988 541 E CA 0.554 56.960 56.400 0.011 0.000 0.811 541 E CB 0.069 29.774 29.700 0.007 0.000 0.746 541 E HN 0.278 nan 8.360 nan 0.000 0.466 545 G N 0.957 109.764 108.800 0.011 0.000 3.343 545 G HA2 0.315 4.275 3.960 -0.000 0.000 0.279 545 G HA3 0.315 4.275 3.960 -0.000 0.000 0.279 545 G C -0.045 174.862 174.900 0.011 0.000 0.919 545 G CA 0.043 45.150 45.100 0.011 0.000 1.812 545 G HN 0.188 nan 8.290 nan 0.000 0.584 546 K N -0.254 120.154 120.400 0.013 0.000 2.574 546 K HA 0.251 4.571 4.320 -0.000 0.000 0.215 546 K C -0.493 176.113 176.600 0.010 0.000 1.485 546 K CA -0.209 56.084 56.287 0.010 0.000 1.006 546 K CB 0.850 33.355 32.500 0.008 0.000 1.254 546 K HN 0.240 nan 8.250 nan 0.000 0.580 547 L N 2.052 123.284 121.223 0.015 0.000 2.422 547 L HA 0.305 4.645 4.340 -0.000 0.000 0.264 547 L C -0.790 176.098 176.870 0.030 0.000 0.984 547 L CA -0.966 53.882 54.840 0.013 0.000 0.819 547 L CB 1.631 43.692 42.059 0.002 0.000 1.330 547 L HN 0.143 nan 8.230 nan 0.000 0.410 548 N N 0.964 119.682 118.700 0.030 0.000 2.483 548 N HA 0.039 4.779 4.740 -0.000 0.000 0.269 548 N C 0.923 176.482 175.510 0.082 0.000 1.209 548 N CA -0.299 52.789 53.050 0.063 0.000 0.969 548 N CB 0.574 39.092 38.487 0.052 0.000 1.173 548 N HN 0.551 nan 8.380 nan 0.000 0.475 549 F N 0.815 120.765 119.950 0.001 0.000 2.065 549 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 549 F C 2.294 178.102 175.800 0.013 0.000 1.112 549 F CA 2.176 60.178 58.000 0.003 0.000 1.212 549 F CB -0.196 38.801 39.000 -0.004 0.000 0.975 549 F HN 0.803 nan 8.300 nan 0.000 0.476 550 E N -0.237 119.894 120.200 -0.116 0.000 2.070 550 E HA -0.350 4.000 4.350 -0.000 0.000 0.197 550 E C 2.360 178.831 176.600 -0.215 0.000 1.004 550 E CA 1.637 57.916 56.400 -0.202 0.000 0.805 550 E CB -0.417 29.282 29.700 -0.002 0.000 0.744 550 E HN 0.680 nan 8.360 nan 0.000 0.451 551 Q N 0.263 119.991 119.800 -0.120 0.000 2.061 551 Q HA -0.193 4.146 4.340 -0.000 0.000 0.204 551 Q C 2.245 178.174 176.000 -0.118 0.000 0.984 551 Q CA 2.317 58.068 55.803 -0.087 0.000 0.846 551 Q CB -0.166 28.547 28.738 -0.042 0.000 0.902 551 Q HN 0.329 nan 8.270 nan 0.000 0.421 552 S N 0.002 115.609 115.700 -0.155 0.000 2.402 552 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 552 S C 1.888 176.368 174.600 -0.199 0.000 1.021 552 S CA 0.997 59.112 58.200 -0.142 0.000 0.974 552 S CB -0.374 62.765 63.200 -0.103 0.000 0.800 552 S HN 0.424 nan 8.310 nan 0.000 0.484 553 L N 1.838 122.829 121.223 -0.387 0.000 2.044 553 L HA 0.179 4.519 4.340 -0.000 0.000 0.205 553 L C 2.677 179.471 176.870 -0.126 0.000 1.075 553 L CA 1.537 56.177 54.840 -0.334 0.000 0.747 553 L CB -0.717 40.982 42.059 -0.601 0.000 0.903 553 L HN 0.187 nan 8.230 nan 0.000 0.435 554 R N -0.372 120.053 120.500 -0.124 0.000 2.091 554 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 554 R C 2.264 178.540 176.300 -0.041 0.000 1.136 554 R CA 1.727 57.793 56.100 -0.058 0.000 0.959 554 R CB -0.324 29.944 30.300 -0.052 0.000 0.856 554 R HN 0.402 nan 8.270 nan 0.000 0.437 555 K N 0.216 120.587 120.400 -0.048 0.000 2.057 555 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 555 K C 2.205 178.795 176.600 -0.017 0.000 1.049 555 K CA 1.248 57.517 56.287 -0.030 0.000 0.931 555 K CB -0.069 32.413 32.500 -0.030 0.000 0.714 555 K HN 0.141 nan 8.250 nan 0.000 0.440 556 R N 0.403 120.896 120.500 -0.012 0.000 2.092 556 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 556 R C 2.290 178.604 176.300 0.022 0.000 1.119 556 R CA 0.945 57.054 56.100 0.015 0.000 0.970 556 R CB -0.284 30.038 30.300 0.036 0.000 0.864 556 R HN -0.014 nan 8.270 nan 0.000 0.440 557 V N 0.431 120.358 119.914 0.021 0.000 2.427 557 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 557 V C 2.027 178.101 176.094 -0.034 0.000 1.051 557 V CA 1.792 64.086 62.300 -0.010 0.000 1.048 557 V CB -0.263 31.547 31.823 -0.021 0.000 0.666 557 V HN 0.290 nan 8.190 nan 0.000 0.456 558 S N 0.143 115.828 115.700 -0.024 0.000 2.419 558 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 558 S C 1.736 176.323 174.600 -0.021 0.000 1.019 558 S CA 1.307 59.492 58.200 -0.025 0.000 0.982 558 S CB -0.348 62.840 63.200 -0.020 0.000 0.789 558 S HN 0.507 nan 8.310 nan 0.000 0.490 559 L N 0.553 121.767 121.223 -0.014 0.000 2.551 559 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 559 L C 0.935 177.797 176.870 -0.013 0.000 1.153 559 L CA 0.235 55.070 54.840 -0.010 0.000 0.851 559 L CB -0.188 41.871 42.059 -0.001 0.000 0.959 559 L HN 0.257 nan 8.230 nan 0.000 0.451 560 L N -0.400 120.808 121.223 -0.026 0.000 2.607 560 L HA 0.110 4.450 4.340 -0.000 0.000 0.228 560 L C 1.097 177.942 176.870 -0.042 0.000 1.123 560 L CA 0.407 55.226 54.840 -0.036 0.000 0.890 560 L CB -0.846 41.175 42.059 -0.063 0.000 1.103 560 L HN 0.077 nan 8.230 nan 0.000 0.468 561 K N 1.148 121.527 120.400 -0.036 0.000 2.530 561 K HA -0.138 4.182 4.320 -0.000 0.000 0.280 561 K C 0.160 176.744 176.600 -0.028 0.000 1.004 561 K CA 0.706 56.973 56.287 -0.034 0.000 1.071 561 K CB 0.219 32.703 32.500 -0.026 0.000 0.876 561 K HN 0.218 nan 8.250 nan 0.000 0.487 562 D N 0.663 121.045 120.400 -0.030 0.000 2.946 562 D HA -0.231 4.409 4.640 -0.000 0.000 0.202 562 D C 0.013 176.299 176.300 -0.024 0.000 1.068 562 D CA 0.719 54.705 54.000 -0.024 0.000 1.011 562 D CB -0.666 40.123 40.800 -0.018 0.000 1.105 562 D HN 0.450 nan 8.370 nan 0.000 0.425 563 L N 1.521 122.726 121.223 -0.029 0.000 2.462 563 L HA 0.164 4.503 4.340 -0.000 0.000 0.272 563 L C -1.992 174.862 176.870 -0.027 0.000 1.166 563 L CA -0.417 54.408 54.840 -0.026 0.000 0.880 563 L CB 0.447 42.488 42.059 -0.031 0.000 1.142 563 L HN -0.261 nan 8.230 nan 0.000 0.473 564 P HA 0.007 nan 4.420 nan 0.000 0.271 564 P C 0.724 178.013 177.300 -0.018 0.000 1.216 564 P CA -0.186 62.904 63.100 -0.017 0.000 0.771 564 P CB 0.757 32.450 31.700 -0.011 0.000 0.864 565 I N 3.462 124.020 120.570 -0.020 0.000 2.399 565 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 565 I C 1.420 177.531 176.117 -0.010 0.000 1.146 565 I CA 1.849 63.138 61.300 -0.019 0.000 1.412 565 I CB -0.532 37.456 38.000 -0.019 0.000 1.076 565 I HN 0.339 nan 8.210 nan 0.000 0.432 566 E N 0.054 120.250 120.200 -0.006 0.000 2.204 566 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 566 E C 1.966 178.568 176.600 0.002 0.000 0.989 566 E CA 0.861 57.260 56.400 -0.001 0.000 0.824 566 E CB -0.214 29.485 29.700 -0.001 0.000 0.756 566 E HN 0.290 nan 8.360 nan 0.000 0.477 567 K N 0.257 120.657 120.400 -0.000 0.000 2.167 567 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 567 K C 2.063 178.668 176.600 0.009 0.000 1.052 567 K CA 0.452 56.741 56.287 0.004 0.000 0.956 567 K CB -0.236 32.264 32.500 0.001 0.000 0.735 567 K HN 0.087 nan 8.250 nan 0.000 0.451 568 V N 1.801 121.717 119.914 0.003 0.000 2.358 568 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 568 V C 2.268 178.379 176.094 0.028 0.000 1.047 568 V CA 1.530 63.836 62.300 0.011 0.000 1.035 568 V CB -0.266 31.549 31.823 -0.013 0.000 0.658 568 V HN 0.263 nan 8.190 nan 0.000 0.452 569 E N 0.236 120.448 120.200 0.020 0.000 2.110 569 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 569 E C 2.230 178.847 176.600 0.029 0.000 0.988 569 E CA 1.291 57.706 56.400 0.025 0.000 0.804 569 E CB -0.148 29.562 29.700 0.015 0.000 0.745 569 E HN 0.605 nan 8.360 nan 0.000 0.458 570 K N 0.566 120.980 120.400 0.024 0.000 2.057 570 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 570 K C 2.065 178.685 176.600 0.032 0.000 1.050 570 K CA 1.159 57.460 56.287 0.024 0.000 0.935 570 K CB -0.041 32.470 32.500 0.018 0.000 0.715 570 K HN 0.035 nan 8.250 nan 0.000 0.439 571 A N 1.437 124.281 122.820 0.039 0.000 1.873 571 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 571 A C 1.973 179.598 177.584 0.067 0.000 1.186 571 A CA 1.295 53.363 52.037 0.052 0.000 0.616 571 A CB -0.487 18.548 19.000 0.059 0.000 0.823 571 A HN 0.294 nan 8.150 nan 0.000 0.442 572 I N 0.282 120.899 120.570 0.077 0.000 2.264 572 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 572 I C 2.231 178.395 176.117 0.079 0.000 1.111 572 I CA 1.819 63.178 61.300 0.098 0.000 1.382 572 I CB -1.304 36.754 38.000 0.097 0.000 1.060 572 I HN 0.429 nan 8.210 nan 0.000 0.418 573 K N 1.123 121.556 120.400 0.056 0.000 2.281 573 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 573 K C 2.109 178.732 176.600 0.038 0.000 1.046 573 K CA 1.032 57.344 56.287 0.043 0.000 0.938 573 K CB 0.046 32.564 32.500 0.030 0.000 0.737 573 K HN 0.270 nan 8.250 nan 0.000 0.458 574 R N 0.300 120.824 120.500 0.040 0.000 2.236 574 R HA 0.061 4.400 4.340 -0.000 0.000 0.208 574 R C 0.313 176.628 176.300 0.026 0.000 1.036 574 R CA 0.055 56.173 56.100 0.030 0.000 1.001 574 R CB 0.011 30.329 30.300 0.029 0.000 0.896 574 R HN 0.119 nan 8.270 nan 0.000 0.464 575 I N 1.944 122.540 120.570 0.043 0.000 2.741 575 I HA -0.066 4.104 4.170 -0.000 0.000 0.288 575 I C 0.641 176.761 176.117 0.006 0.000 1.192 575 I CA 1.113 62.431 61.300 0.030 0.000 1.426 575 I CB 0.309 38.367 38.000 0.097 0.000 1.367 575 I HN -0.058 nan 8.210 nan 0.000 0.563 576 T N 7.762 122.296 114.554 -0.033 0.000 2.876 576 T HA 0.533 4.883 4.350 -0.000 0.000 0.289 576 T C -2.647 172.008 174.700 -0.074 0.000 1.014 576 T CA -1.917 60.161 62.100 -0.036 0.000 0.986 576 T CB 1.978 70.831 68.868 -0.025 0.000 1.021 576 T HN 0.206 nan 8.240 nan 0.000 0.458 577 P HA 0.209 nan 4.420 nan 0.000 0.268 577 P C -0.335 176.915 177.300 -0.083 0.000 1.205 577 P CA -0.097 62.947 63.100 -0.094 0.000 0.771 577 P CB 0.269 31.924 31.700 -0.075 0.000 0.858 578 T N 1.795 116.287 114.554 -0.102 0.000 2.903 578 T HA 0.010 4.360 4.350 -0.000 0.000 0.314 578 T C 0.394 175.075 174.700 -0.032 0.000 1.078 578 T CA -0.062 62.013 62.100 -0.042 0.000 1.114 578 T CB 0.009 68.865 68.868 -0.021 0.000 0.987 578 T HN 0.396 nan 8.240 nan 0.000 0.548 579 E N 0.843 121.054 120.200 0.018 0.000 2.558 579 E HA 0.247 4.597 4.350 -0.000 0.000 0.255 579 E C 1.270 177.876 176.600 0.009 0.000 0.968 579 E CA 1.254 57.666 56.400 0.020 0.000 0.939 579 E CB -0.648 29.081 29.700 0.048 0.000 0.921 579 E HN 0.857 nan 8.360 nan 0.000 0.477 580 G N 2.828 111.619 108.800 -0.014 0.000 2.175 580 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.244 580 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.244 580 G C 1.047 175.905 174.900 -0.069 0.000 0.982 580 G CA 0.494 45.580 45.100 -0.025 0.000 0.641 580 G HN 0.939 nan 8.290 nan 0.000 0.527 581 A N 0.472 123.228 122.820 -0.106 0.000 1.851 581 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 581 A C 2.007 179.512 177.584 -0.131 0.000 1.195 581 A CA 2.292 54.226 52.037 -0.171 0.000 0.622 581 A CB -0.538 18.348 19.000 -0.188 0.000 0.831 581 A HN 0.634 nan 8.150 nan 0.000 0.444 582 E N -0.571 119.577 120.200 -0.086 0.000 2.058 582 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 582 E C 2.035 178.609 176.600 -0.043 0.000 0.997 582 E CA 1.586 57.951 56.400 -0.059 0.000 0.801 582 E CB -0.233 29.443 29.700 -0.040 0.000 0.746 582 E HN 0.684 nan 8.360 nan 0.000 0.450 583 E N 0.039 120.217 120.200 -0.036 0.000 2.106 583 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 583 E C 2.084 178.671 176.600 -0.021 0.000 0.984 583 E CA 1.279 57.666 56.400 -0.021 0.000 0.806 583 E CB -0.297 29.394 29.700 -0.014 0.000 0.750 583 E HN 0.111 nan 8.360 nan 0.000 0.458 584 T N 1.095 115.628 114.554 -0.036 0.000 2.777 584 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 584 T C 1.652 176.342 174.700 -0.016 0.000 1.040 584 T CA 0.740 62.825 62.100 -0.025 0.000 1.141 584 T CB -0.065 68.781 68.868 -0.036 0.000 0.868 584 T HN 0.040 nan 8.240 nan 0.000 0.444 585 I N 1.619 122.164 120.570 -0.041 0.000 2.252 585 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 585 I C 2.377 178.501 176.117 0.011 0.000 1.102 585 I CA 1.348 62.639 61.300 -0.014 0.000 1.385 585 I CB -1.086 36.886 38.000 -0.047 0.000 1.064 585 I HN 0.281 nan 8.210 nan 0.000 0.414 586 K N 1.113 121.513 120.400 -0.000 0.000 2.026 586 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 586 K C 2.122 178.735 176.600 0.022 0.000 1.048 586 K CA 1.884 58.178 56.287 0.011 0.000 0.929 586 K CB -0.011 32.491 32.500 0.003 0.000 0.713 586 K HN 0.051 nan 8.250 nan 0.000 0.439 587 E N 0.986 121.196 120.200 0.015 0.000 2.077 587 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 587 E C 1.964 178.586 176.600 0.036 0.000 0.989 587 E CA 1.261 57.674 56.400 0.022 0.000 0.800 587 E CB -0.252 29.454 29.700 0.010 0.000 0.746 587 E HN 0.395 nan 8.360 nan 0.000 0.452 588 L N 0.240 121.472 121.223 0.015 0.000 2.046 588 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 588 L C 2.525 179.484 176.870 0.149 0.000 1.077 588 L CA 1.564 56.401 54.840 -0.005 0.000 0.747 588 L CB -0.382 41.624 42.059 -0.088 0.000 0.896 588 L HN 0.107 nan 8.230 nan 0.000 0.432 589 K N -0.202 120.269 120.400 0.118 0.000 2.057 589 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 589 K C 1.875 178.544 176.600 0.115 0.000 1.049 589 K CA 1.650 58.014 56.287 0.128 0.000 0.931 589 K CB -0.270 32.279 32.500 0.082 0.000 0.714 589 K HN 0.177 nan 8.250 nan 0.000 0.440 590 N N 1.102 119.854 118.700 0.087 0.000 2.205 590 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 590 N C 1.002 176.567 175.510 0.092 0.000 1.015 590 N CA 1.067 54.159 53.050 0.071 0.000 0.862 590 N CB 0.151 38.669 38.487 0.051 0.000 0.986 590 N HN 0.092 nan 8.380 nan 0.000 0.429 591 R N -0.976 119.612 120.500 0.146 0.000 2.356 591 R HA 0.217 4.557 4.340 -0.000 0.000 0.234 591 R C 0.588 176.997 176.300 0.182 0.000 0.929 591 R CA 0.516 56.725 56.100 0.183 0.000 1.084 591 R CB 0.165 30.621 30.300 0.260 0.000 1.105 591 R HN 0.227 nan 8.270 nan 0.000 0.515 592 G N 0.742 109.630 108.800 0.146 0.000 2.149 592 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 592 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 592 G C -0.498 174.420 174.900 0.030 0.000 1.018 592 G CA -0.277 44.858 45.100 0.060 0.000 0.728 592 G HN 0.281 nan 8.290 nan 0.000 0.508 593 Y N -1.020 119.307 120.300 0.044 0.000 2.361 593 Y HA 0.558 5.108 4.550 -0.000 0.000 0.332 593 Y C 0.832 176.776 175.900 0.074 0.000 1.101 593 Y CA -0.886 57.247 58.100 0.055 0.000 1.137 593 Y CB 1.924 40.419 38.460 0.059 0.000 1.207 593 Y HN 0.076 nan 8.280 nan 0.000 0.463 594 V N 4.502 124.562 119.914 0.244 0.000 2.498 594 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 594 V C -0.430 175.827 176.094 0.272 0.000 1.048 594 V CA -0.647 61.788 62.300 0.224 0.000 0.967 594 V CB 1.064 33.022 31.823 0.225 0.000 0.988 594 V HN 0.477 nan 8.190 nan 0.000 0.473 595 V N 4.779 124.842 119.914 0.248 0.000 2.417 595 V HA 0.863 4.982 4.120 -0.000 0.000 0.291 595 V C 0.285 176.553 176.094 0.290 0.000 1.024 595 V CA -0.267 62.196 62.300 0.272 0.000 0.861 595 V CB 1.336 33.302 31.823 0.238 0.000 0.985 595 V HN 1.021 nan 8.190 nan 0.000 0.436 596 A N 4.113 127.133 122.820 0.334 0.000 2.479 596 A HA 0.967 5.287 4.320 -0.000 0.000 0.296 596 A C -1.218 176.577 177.584 0.351 0.000 1.121 596 A CA -0.738 51.505 52.037 0.343 0.000 0.743 596 A CB 2.322 21.542 19.000 0.367 0.000 1.323 596 A HN 0.977 nan 8.150 nan 0.000 0.415 597 V N 0.296 120.391 119.914 0.302 0.000 2.925 597 V HA 0.793 4.913 4.120 -0.000 0.000 0.311 597 V C -1.389 174.852 176.094 0.246 0.000 1.104 597 V CA -0.435 62.035 62.300 0.283 0.000 0.954 597 V CB 1.834 33.798 31.823 0.235 0.000 1.022 597 V HN 1.570 nan 8.190 nan 0.000 0.427 598 V N 5.001 125.043 119.914 0.212 0.000 2.841 598 V HA 0.928 5.048 4.120 -0.000 0.000 0.310 598 V C -0.759 175.399 176.094 0.107 0.000 1.090 598 V CA 0.397 62.795 62.300 0.164 0.000 0.930 598 V CB 2.435 34.328 31.823 0.117 0.000 1.014 598 V HN 1.229 nan 8.190 nan 0.000 0.425 599 S N 3.216 118.939 115.700 0.038 0.000 2.548 599 S HA 0.612 5.082 4.470 -0.000 0.000 0.276 599 S C 0.670 175.245 174.600 -0.042 0.000 1.129 599 S CA 0.109 58.312 58.200 0.005 0.000 0.931 599 S CB 1.726 64.870 63.200 -0.093 0.000 1.068 599 S HN 1.465 nan 8.310 nan 0.000 0.480 600 G N 2.554 111.313 108.800 -0.070 0.000 2.956 600 G HA2 0.362 4.322 3.960 -0.000 0.000 0.207 600 G HA3 0.362 4.322 3.960 -0.000 0.000 0.207 600 G C 0.695 175.591 174.900 -0.008 0.000 1.162 600 G CA 0.297 45.386 45.100 -0.018 0.000 0.796 600 G HN 0.897 nan 8.290 nan 0.000 0.527 601 G N 0.034 108.695 108.800 -0.231 0.000 2.928 601 G HA2 0.496 4.456 3.960 -0.000 0.000 0.163 601 G HA3 0.496 4.456 3.960 -0.000 0.000 0.163 601 G C -0.732 173.672 174.900 -0.828 0.000 1.573 601 G CA -0.720 43.926 45.100 -0.757 0.000 1.084 601 G HN 0.059 nan 8.290 nan 0.000 0.569 602 F N 0.073 120.035 119.950 0.020 0.000 2.520 602 F HA 0.311 4.838 4.527 -0.000 0.000 0.322 602 F C 0.943 176.698 175.800 -0.076 0.000 1.103 602 F CA -1.423 56.572 58.000 -0.010 0.000 0.926 602 F CB 1.833 40.841 39.000 0.013 0.000 1.154 602 F HN 0.502 nan 8.300 nan 0.000 0.453 603 D N 1.396 121.861 120.400 0.109 0.000 2.190 603 D HA -0.260 4.380 4.640 -0.000 0.000 0.200 603 D C 1.810 178.104 176.300 -0.010 0.000 0.992 603 D CA 1.376 55.375 54.000 -0.001 0.000 0.854 603 D CB -0.539 40.264 40.800 0.006 0.000 0.936 603 D HN 0.669 nan 8.370 nan 0.000 0.462 604 I N -0.459 120.140 120.570 0.049 0.000 2.454 604 I HA -0.222 3.947 4.170 -0.000 0.000 0.254 604 I C 2.044 178.176 176.117 0.026 0.000 1.156 604 I CA 1.323 62.643 61.300 0.032 0.000 1.433 604 I CB 0.010 38.037 38.000 0.045 0.000 1.082 604 I HN 0.114 nan 8.210 nan 0.000 0.432 605 A N -0.074 122.762 122.820 0.026 0.000 1.901 605 A HA -0.037 4.283 4.320 -0.000 0.000 0.210 605 A C 2.216 179.716 177.584 -0.140 0.000 1.208 605 A CA 1.032 53.082 52.037 0.022 0.000 0.644 605 A CB -0.861 18.216 19.000 0.127 0.000 0.863 605 A HN 0.375 nan 8.150 nan 0.000 0.454 606 V N -1.184 118.472 119.914 -0.430 0.000 2.515 606 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 606 V C 1.696 177.651 176.094 -0.232 0.000 1.058 606 V CA 2.312 64.235 62.300 -0.628 0.000 1.064 606 V CB -1.124 30.281 31.823 -0.697 0.000 0.675 606 V HN 0.406 nan 8.190 nan 0.000 0.461 607 N N 1.102 119.714 118.700 -0.147 0.000 2.244 607 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 607 N C 1.792 177.275 175.510 -0.044 0.000 1.016 607 N CA 1.860 54.858 53.050 -0.088 0.000 0.866 607 N CB -0.368 38.076 38.487 -0.071 0.000 0.980 607 N HN 0.650 nan 8.380 nan 0.000 0.430 608 K N 0.396 120.785 120.400 -0.019 0.000 2.097 608 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 608 K C 1.543 178.163 176.600 0.034 0.000 1.050 608 K CA 0.704 57.000 56.287 0.015 0.000 0.938 608 K CB 0.136 32.660 32.500 0.040 0.000 0.718 608 K HN -0.011 nan 8.250 nan 0.000 0.442 609 I N 1.537 122.146 120.570 0.066 0.000 2.500 609 I HA -0.181 3.989 4.170 -0.000 0.000 0.252 609 I C 2.228 178.373 176.117 0.046 0.000 1.142 609 I CA 1.171 62.534 61.300 0.105 0.000 1.451 609 I CB -0.925 37.253 38.000 0.298 0.000 1.093 609 I HN 0.249 nan 8.210 nan 0.000 0.430 610 K N 1.571 121.976 120.400 0.010 0.000 2.057 610 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 610 K C 1.839 178.427 176.600 -0.021 0.000 1.049 610 K CA 1.628 57.907 56.287 -0.013 0.000 0.931 610 K CB 0.039 32.510 32.500 -0.048 0.000 0.714 610 K HN 0.294 nan 8.250 nan 0.000 0.440 611 E N 0.447 120.635 120.200 -0.021 0.000 2.107 611 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 611 E C 2.016 178.608 176.600 -0.013 0.000 0.982 611 E CA 1.031 57.417 56.400 -0.022 0.000 0.809 611 E CB 0.078 29.765 29.700 -0.021 0.000 0.756 611 E HN 0.279 nan 8.360 nan 0.000 0.459 612 K N 0.815 121.213 120.400 -0.003 0.000 2.057 612 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 612 K C 1.689 178.283 176.600 -0.011 0.000 1.050 612 K CA 0.997 57.282 56.287 -0.003 0.000 0.935 612 K CB 0.108 32.612 32.500 0.007 0.000 0.715 612 K HN 0.099 nan 8.250 nan 0.000 0.439 613 L N -0.460 120.755 121.223 -0.014 0.000 2.607 613 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 613 L C 0.821 177.678 176.870 -0.022 0.000 1.123 613 L CA 0.276 55.100 54.840 -0.027 0.000 0.890 613 L CB 0.465 42.496 42.059 -0.046 0.000 1.103 613 L HN 0.497 nan 8.230 nan 0.000 0.468 614 G N 1.270 110.059 108.800 -0.019 0.000 2.225 614 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 614 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 614 G C 0.099 174.990 174.900 -0.015 0.000 1.060 614 G CA -0.198 44.891 45.100 -0.019 0.000 0.833 614 G HN 0.211 nan 8.290 nan 0.000 0.498 615 L N -0.301 120.915 121.223 -0.012 0.000 2.452 615 L HA 0.291 4.631 4.340 -0.000 0.000 0.267 615 L C 1.379 178.230 176.870 -0.031 0.000 1.188 615 L CA -0.593 54.254 54.840 0.012 0.000 0.821 615 L CB 0.382 42.463 42.059 0.038 0.000 1.102 615 L HN 0.052 nan 8.230 nan 0.000 0.470 616 D N 0.258 120.649 120.400 -0.015 0.000 2.162 616 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 616 D C -0.341 175.689 176.300 -0.452 0.000 0.967 616 D CA 1.631 55.515 54.000 -0.193 0.000 0.840 616 D CB 0.270 41.012 40.800 -0.096 0.000 0.972 616 D HN 0.310 nan 8.370 nan 0.000 0.482 617 Y N -0.869 119.450 120.300 0.033 0.000 2.562 617 Y HA 0.549 5.099 4.550 0.000 0.000 0.345 617 Y C -0.539 175.322 175.900 -0.064 0.000 1.045 617 Y CA -1.235 56.844 58.100 -0.034 0.000 1.028 617 Y CB 2.286 40.831 38.460 0.142 0.000 1.297 617 Y HN -0.204 nan 8.280 nan 0.000 0.463 618 A N 2.280 125.021 122.820 -0.132 0.000 2.427 618 A HA 0.848 5.168 4.320 -0.000 0.000 0.298 618 A C -2.079 175.272 177.584 -0.387 0.000 1.036 618 A CA -0.559 51.403 52.037 -0.125 0.000 0.701 618 A CB 0.666 19.586 19.000 -0.134 0.000 1.250 618 A HN 0.541 nan 8.150 nan 0.000 0.412 619 F N 1.148 121.105 119.950 0.012 0.000 2.547 619 F HA 0.800 5.327 4.527 0.000 0.000 0.316 619 F C 0.458 176.233 175.800 -0.041 0.000 1.121 619 F CA 0.206 58.205 58.000 -0.000 0.000 0.911 619 F CB 2.594 41.600 39.000 0.010 0.000 1.179 619 F HN 0.979 nan 8.300 nan 0.000 0.443 620 A N 2.342 125.235 122.820 0.122 0.000 2.557 620 A HA 0.623 4.943 4.320 -0.000 0.000 0.292 620 A C -1.295 176.350 177.584 0.102 0.000 1.139 620 A CA -0.996 51.072 52.037 0.051 0.000 0.665 620 A CB 1.284 20.242 19.000 -0.069 0.000 1.285 620 A HN 0.580 nan 8.150 nan 0.000 0.433 621 N N -0.012 118.761 118.700 0.121 0.000 2.413 621 N HA 0.486 5.226 4.740 -0.000 0.000 0.266 621 N C -0.648 175.011 175.510 0.249 0.000 1.238 621 N CA -0.064 53.105 53.050 0.198 0.000 0.972 621 N CB 0.529 39.168 38.487 0.252 0.000 1.210 621 N HN 0.537 nan 8.380 nan 0.000 0.547 622 R N 0.465 121.087 120.500 0.205 0.000 2.437 622 R HA 0.431 4.771 4.340 -0.000 0.000 0.310 622 R C -0.497 175.838 176.300 0.057 0.000 0.955 622 R CA -0.600 55.578 56.100 0.130 0.000 0.851 622 R CB 1.204 31.547 30.300 0.073 0.000 1.161 622 R HN 0.357 nan 8.270 nan 0.000 0.446 623 L N 4.539 125.730 121.223 -0.054 0.000 2.319 623 L HA 0.249 4.589 4.340 -0.000 0.000 0.280 623 L C 0.121 176.928 176.870 -0.106 0.000 1.099 623 L CA -0.501 54.213 54.840 -0.209 0.000 0.828 623 L CB 0.592 42.417 42.059 -0.389 0.000 1.150 623 L HN 0.381 nan 8.230 nan 0.000 0.442 624 I N 4.736 125.254 120.570 -0.086 0.000 2.471 624 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 624 I C 0.324 176.406 176.117 -0.059 0.000 1.079 624 I CA 0.075 61.343 61.300 -0.053 0.000 1.398 624 I CB 1.066 39.044 38.000 -0.037 0.000 1.403 624 I HN 0.283 nan 8.210 nan 0.000 0.530 625 V N 4.660 124.548 119.914 -0.044 0.000 2.864 625 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 625 V C -0.635 175.443 176.094 -0.028 0.000 1.073 625 V CA -0.798 61.478 62.300 -0.040 0.000 0.956 625 V CB 2.427 34.226 31.823 -0.039 0.000 1.023 625 V HN 0.858 nan 8.190 nan 0.000 0.435 626 K N 2.068 122.453 120.400 -0.025 0.000 2.535 626 K HA 0.387 4.706 4.320 -0.000 0.000 0.251 626 K C -1.093 175.496 176.600 -0.017 0.000 0.942 626 K CA -0.323 55.952 56.287 -0.019 0.000 0.798 626 K CB 1.567 34.057 32.500 -0.017 0.000 1.267 626 K HN 0.944 nan 8.250 nan 0.000 0.434 627 D N 2.962 123.354 120.400 -0.014 0.000 2.686 627 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 627 D C 0.612 176.904 176.300 -0.013 0.000 1.160 627 D CA 1.904 55.897 54.000 -0.012 0.000 0.645 627 D CB -1.279 39.514 40.800 -0.011 0.000 1.039 627 D HN 1.084 nan 8.370 nan 0.000 0.423 628 G N -0.639 108.152 108.800 -0.015 0.000 2.187 628 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.261 628 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.261 628 G C 0.242 175.130 174.900 -0.019 0.000 1.000 628 G CA 1.086 46.176 45.100 -0.016 0.000 0.718 628 G HN 0.551 nan 8.290 nan 0.000 0.519 629 K N -0.855 119.531 120.400 -0.023 0.000 2.435 629 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 629 K C 0.368 176.945 176.600 -0.038 0.000 0.954 629 K CA -1.063 55.207 56.287 -0.028 0.000 0.820 629 K CB 1.792 34.278 32.500 -0.023 0.000 1.292 629 K HN 0.071 nan 8.250 nan 0.000 0.436 630 L N 2.036 123.230 121.223 -0.049 0.000 2.416 630 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 630 L C 1.621 178.458 176.870 -0.055 0.000 1.161 630 L CA 0.123 54.922 54.840 -0.068 0.000 0.845 630 L CB 0.842 42.846 42.059 -0.091 0.000 1.119 630 L HN 0.945 nan 8.230 nan 0.000 0.464 631 T N -2.259 112.262 114.554 -0.055 0.000 3.054 631 T HA 0.121 4.471 4.350 -0.000 0.000 0.259 631 T C 1.240 175.913 174.700 -0.043 0.000 1.092 631 T CA 0.518 62.592 62.100 -0.042 0.000 1.121 631 T CB 0.386 69.233 68.868 -0.035 0.000 0.912 631 T HN 0.964 nan 8.240 nan 0.000 0.489 632 G N 0.730 109.494 108.800 -0.059 0.000 2.179 632 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.220 632 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.220 632 G C -0.275 174.594 174.900 -0.052 0.000 0.990 632 G CA 0.038 45.105 45.100 -0.055 0.000 0.646 632 G HN 0.729 nan 8.290 nan 0.000 0.517 633 D N -0.439 119.930 120.400 -0.051 0.000 2.385 633 D HA 0.739 5.379 4.640 -0.000 0.000 0.254 633 D C -0.104 176.169 176.300 -0.045 0.000 1.053 633 D CA 0.011 53.989 54.000 -0.038 0.000 0.992 633 D CB 1.980 42.765 40.800 -0.025 0.000 1.145 633 D HN 0.684 nan 8.370 nan 0.000 0.523 634 V N 0.649 120.554 119.914 -0.014 0.000 3.012 634 V HA 0.547 4.667 4.120 -0.000 0.000 0.307 634 V C -1.652 174.468 176.094 0.043 0.000 1.166 634 V CA -0.367 61.942 62.300 0.015 0.000 0.974 634 V CB 1.947 33.806 31.823 0.061 0.000 1.040 634 V HN 0.688 nan 8.190 nan 0.000 0.428 635 E N 2.987 123.226 120.200 0.065 0.000 2.408 635 E HA 0.866 5.216 4.350 -0.000 0.000 0.275 635 E C -0.471 176.187 176.600 0.096 0.000 0.935 635 E CA -0.417 56.023 56.400 0.067 0.000 0.775 635 E CB 2.512 32.239 29.700 0.046 0.000 1.277 635 E HN 1.308 nan 8.360 nan 0.000 0.455 636 G N 0.571 109.426 108.800 0.091 0.000 2.337 636 G HA2 0.143 4.103 3.960 -0.000 0.000 0.298 636 G HA3 0.143 4.103 3.960 -0.000 0.000 0.298 636 G C -1.114 173.844 174.900 0.096 0.000 1.335 636 G CA -0.723 44.440 45.100 0.106 0.000 0.875 636 G HN 0.382 nan 8.290 nan 0.000 0.579 637 E N -0.947 119.313 120.200 0.100 0.000 2.558 637 E HA 0.380 4.730 4.350 -0.000 0.000 0.205 637 E C 0.624 177.259 176.600 0.058 0.000 1.006 637 E CA 0.083 56.526 56.400 0.072 0.000 0.961 637 E CB 1.280 31.018 29.700 0.063 0.000 1.044 637 E HN 0.395 nan 8.360 nan 0.000 0.465 638 V N 1.310 121.279 119.914 0.091 0.000 2.666 638 V HA 0.260 4.380 4.120 -0.000 0.000 0.306 638 V C 0.544 176.732 176.094 0.156 0.000 1.156 638 V CA 0.061 62.401 62.300 0.067 0.000 1.274 638 V CB -0.165 31.689 31.823 0.052 0.000 1.536 638 V HN 0.244 nan 8.190 nan 0.000 0.640 639 L N -1.323 120.004 121.223 0.174 0.000 2.586 639 L HA 0.382 4.722 4.340 -0.000 0.000 0.204 639 L C 1.118 178.140 176.870 0.253 0.000 1.053 639 L CA 0.116 55.132 54.840 0.292 0.000 0.856 639 L CB 0.108 42.276 42.059 0.181 0.000 1.192 639 L HN 0.221 nan 8.230 nan 0.000 0.484 640 K N 1.258 121.733 120.400 0.124 0.000 2.276 640 K HA 0.009 4.329 4.320 -0.000 0.000 0.259 640 K C 0.905 177.539 176.600 0.056 0.000 1.001 640 K CA 0.143 56.480 56.287 0.084 0.000 0.927 640 K CB 0.730 33.256 32.500 0.043 0.000 0.969 640 K HN 0.088 nan 8.250 nan 0.000 0.490 641 E N 1.097 121.324 120.200 0.046 0.000 2.108 641 E HA -0.271 4.079 4.350 -0.000 0.000 0.203 641 E C 0.962 177.549 176.600 -0.021 0.000 1.022 641 E CA 1.971 58.380 56.400 0.015 0.000 0.823 641 E CB 0.000 29.709 29.700 0.014 0.000 0.744 641 E HN 0.542 nan 8.360 nan 0.000 0.456 642 N N -0.229 118.460 118.700 -0.018 0.000 2.268 642 N HA 0.123 4.863 4.740 -0.000 0.000 0.204 642 N C 1.029 176.511 175.510 -0.047 0.000 1.124 642 N CA 0.695 53.726 53.050 -0.032 0.000 0.838 642 N CB 0.221 38.694 38.487 -0.023 0.000 0.994 642 N HN 0.064 nan 8.380 nan 0.000 0.489 643 A N 1.820 124.612 122.820 -0.047 0.000 1.873 643 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 643 A C 2.118 179.648 177.584 -0.090 0.000 1.193 643 A CA 1.527 53.529 52.037 -0.058 0.000 0.629 643 A CB -0.505 18.475 19.000 -0.034 0.000 0.826 643 A HN 0.368 nan 8.150 nan 0.000 0.447 644 K N -0.952 119.389 120.400 -0.100 0.000 2.097 644 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 644 K C 2.079 178.625 176.600 -0.091 0.000 1.049 644 K CA 1.018 57.245 56.287 -0.100 0.000 0.933 644 K CB -0.417 32.023 32.500 -0.099 0.000 0.717 644 K HN 0.488 nan 8.250 nan 0.000 0.442 645 G N 1.187 109.943 108.800 -0.072 0.000 2.422 645 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 645 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 645 G C 1.366 176.218 174.900 -0.079 0.000 1.140 645 G CA 0.508 45.575 45.100 -0.056 0.000 0.775 645 G HN 0.165 nan 8.290 nan 0.000 0.545 646 E N 0.229 120.374 120.200 -0.093 0.000 2.150 646 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 646 E C 2.457 178.953 176.600 -0.174 0.000 0.985 646 E CA 0.253 56.587 56.400 -0.109 0.000 0.814 646 E CB -0.165 29.479 29.700 -0.093 0.000 0.752 646 E HN 0.510 nan 8.360 nan 0.000 0.466 647 I N -0.061 120.375 120.570 -0.223 0.000 2.286 647 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 647 I C 2.093 178.029 176.117 -0.303 0.000 1.104 647 I CA 0.368 61.438 61.300 -0.383 0.000 1.397 647 I CB -0.185 37.545 38.000 -0.449 0.000 1.072 647 I HN 0.199 nan 8.210 nan 0.000 0.417 648 L N 1.129 122.245 121.223 -0.177 0.000 2.012 648 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 648 L C 2.259 179.056 176.870 -0.123 0.000 1.073 648 L CA 1.950 56.719 54.840 -0.118 0.000 0.748 648 L CB -0.994 41.028 42.059 -0.062 0.000 0.891 648 L HN 0.231 nan 8.230 nan 0.000 0.431 649 E N -0.390 119.740 120.200 -0.115 0.000 2.038 649 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 649 E C 2.233 178.762 176.600 -0.118 0.000 1.000 649 E CA 1.745 58.086 56.400 -0.098 0.000 0.803 649 E CB -0.167 29.483 29.700 -0.084 0.000 0.750 649 E HN 0.500 nan 8.360 nan 0.000 0.448 650 K N 0.710 121.012 120.400 -0.162 0.000 2.032 650 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 650 K C 2.139 178.625 176.600 -0.191 0.000 1.048 650 K CA 1.433 57.616 56.287 -0.173 0.000 0.927 650 K CB -0.159 32.199 32.500 -0.237 0.000 0.712 650 K HN 0.083 nan 8.250 nan 0.000 0.441 651 I N 0.889 121.303 120.570 -0.261 0.000 2.179 651 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 651 I C 2.508 178.521 176.117 -0.174 0.000 1.088 651 I CA 1.222 62.335 61.300 -0.312 0.000 1.357 651 I CB -0.393 37.410 38.000 -0.329 0.000 1.051 651 I HN 0.263 nan 8.210 nan 0.000 0.409 652 A N 0.709 123.459 122.820 -0.116 0.000 1.933 652 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 652 A C 2.391 179.943 177.584 -0.053 0.000 1.175 652 A CA 2.033 54.031 52.037 -0.065 0.000 0.628 652 A CB -0.522 18.445 19.000 -0.055 0.000 0.814 652 A HN 0.397 nan 8.150 nan 0.000 0.444 653 K N 0.338 120.700 120.400 -0.063 0.000 2.025 653 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 653 K C 1.917 178.501 176.600 -0.027 0.000 1.049 653 K CA 1.604 57.865 56.287 -0.043 0.000 0.933 653 K CB -0.413 32.060 32.500 -0.046 0.000 0.714 653 K HN 0.645 nan 8.250 nan 0.000 0.438 654 I N -1.662 118.888 120.570 -0.034 0.000 2.614 654 I HA -0.076 4.094 4.170 -0.000 0.000 0.258 654 I C 1.052 177.187 176.117 0.031 0.000 1.189 654 I CA 1.182 62.484 61.300 0.004 0.000 1.462 654 I CB -0.125 37.889 38.000 0.022 0.000 1.092 654 I HN 0.063 nan 8.210 nan 0.000 0.442 655 E N 1.743 121.954 120.200 0.019 0.000 2.474 655 E HA 0.115 4.465 4.350 -0.000 0.000 0.194 655 E C 1.496 178.110 176.600 0.022 0.000 1.041 655 E CA 0.729 57.157 56.400 0.047 0.000 0.874 655 E CB 0.310 30.047 29.700 0.062 0.000 0.914 655 E HN 0.704 nan 8.360 nan 0.000 0.498 656 G N 2.141 110.943 108.800 0.004 0.000 2.225 656 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 656 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 656 G C 0.159 175.052 174.900 -0.012 0.000 1.060 656 G CA 0.247 45.345 45.100 -0.003 0.000 0.833 656 G HN 0.222 nan 8.290 nan 0.000 0.498 657 I N 0.466 121.025 120.570 -0.018 0.000 2.377 657 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 657 I C 0.091 176.189 176.117 -0.031 0.000 0.987 657 I CA -1.100 60.183 61.300 -0.028 0.000 1.185 657 I CB 1.177 39.161 38.000 -0.028 0.000 1.341 657 I HN -0.004 nan 8.210 nan 0.000 0.455 658 N N 5.935 124.615 118.700 -0.034 0.000 2.530 658 N HA 0.186 4.926 4.740 -0.000 0.000 0.273 658 N C 1.115 176.605 175.510 -0.033 0.000 1.173 658 N CA -0.227 52.804 53.050 -0.031 0.000 0.967 658 N CB 1.714 40.183 38.487 -0.030 0.000 1.109 658 N HN 0.576 nan 8.380 nan 0.000 0.453 659 L N 1.211 122.416 121.223 -0.031 0.000 2.129 659 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 659 L C 2.277 179.129 176.870 -0.031 0.000 1.087 659 L CA 1.432 56.254 54.840 -0.031 0.000 0.757 659 L CB -0.376 41.666 42.059 -0.029 0.000 0.896 659 L HN 0.706 nan 8.230 nan 0.000 0.434 660 E N -0.135 120.047 120.200 -0.031 0.000 2.209 660 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 660 E C 0.426 177.007 176.600 -0.032 0.000 0.993 660 E CA 1.416 57.798 56.400 -0.031 0.000 0.819 660 E CB -0.201 29.482 29.700 -0.028 0.000 0.745 660 E HN 0.514 nan 8.360 nan 0.000 0.477 661 D N 1.873 122.250 120.400 -0.038 0.000 2.460 661 D HA 0.037 4.677 4.640 -0.000 0.000 0.229 661 D C -0.055 176.226 176.300 -0.032 0.000 1.170 661 D CA 0.410 54.380 54.000 -0.051 0.000 0.827 661 D CB 0.598 41.347 40.800 -0.085 0.000 0.973 661 D HN 0.250 nan 8.370 nan 0.000 0.496 662 T N -2.331 112.216 114.554 -0.012 0.000 2.918 662 T HA 0.621 4.971 4.350 -0.000 0.000 0.286 662 T C -0.137 174.570 174.700 0.011 0.000 1.026 662 T CA -0.731 61.374 62.100 0.009 0.000 1.031 662 T CB 2.541 71.403 68.868 -0.011 0.000 1.046 662 T HN -0.219 nan 8.240 nan 0.000 0.479 663 V N 1.263 121.188 119.914 0.019 0.000 2.588 663 V HA 0.794 4.913 4.120 -0.000 0.000 0.304 663 V C -0.038 176.003 176.094 -0.089 0.000 1.042 663 V CA -1.057 61.218 62.300 -0.041 0.000 0.877 663 V CB 1.533 33.334 31.823 -0.037 0.000 0.996 663 V HN 1.339 nan 8.190 nan 0.000 0.425 664 A N 4.123 126.895 122.820 -0.079 0.000 2.331 664 A HA 0.861 5.180 4.320 -0.000 0.000 0.320 664 A C -0.875 176.731 177.584 0.036 0.000 1.138 664 A CA -0.550 51.489 52.037 0.002 0.000 0.790 664 A CB 1.541 20.643 19.000 0.169 0.000 1.206 664 A HN 0.727 nan 8.150 nan 0.000 0.470 665 V N 2.856 122.747 119.914 -0.039 0.000 2.326 665 V HA 0.674 4.794 4.120 -0.000 0.000 0.281 665 V C 0.734 176.911 176.094 0.138 0.000 1.015 665 V CA 0.143 62.452 62.300 0.015 0.000 0.823 665 V CB 0.991 32.672 31.823 -0.238 0.000 1.009 665 V HN 1.155 nan 8.190 nan 0.000 0.436 666 G N 2.314 111.238 108.800 0.207 0.000 2.788 666 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 666 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 666 G C -0.209 174.729 174.900 0.062 0.000 1.305 666 G CA -0.018 45.112 45.100 0.049 0.000 1.005 666 G HN 0.620 nan 8.290 nan 0.000 0.496 667 D N -2.456 117.931 120.400 -0.023 0.000 2.602 667 D HA 0.313 4.953 4.640 -0.000 0.000 0.284 667 D C 1.110 177.368 176.300 -0.070 0.000 1.065 667 D CA 1.083 55.080 54.000 -0.004 0.000 0.923 667 D CB 0.706 41.522 40.800 0.026 0.000 1.373 667 D HN 0.748 nan 8.370 nan 0.000 0.492 668 G N -0.762 107.965 108.800 -0.121 0.000 3.058 668 G HA2 0.481 4.441 3.960 -0.000 0.000 0.282 668 G HA3 0.481 4.441 3.960 -0.000 0.000 0.282 668 G C 0.568 175.366 174.900 -0.170 0.000 1.248 668 G CA 0.020 45.047 45.100 -0.122 0.000 0.822 668 G HN 0.168 nan 8.290 nan 0.000 0.579 669 A N -0.105 122.643 122.820 -0.119 0.000 1.986 669 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 669 A C 1.829 179.326 177.584 -0.145 0.000 1.171 669 A CA 1.983 53.951 52.037 -0.115 0.000 0.640 669 A CB -0.509 18.457 19.000 -0.058 0.000 0.811 669 A HN 0.473 nan 8.150 nan 0.000 0.451 670 N N 0.390 118.988 118.700 -0.170 0.000 2.521 670 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 670 N C -0.021 175.346 175.510 -0.239 0.000 1.146 670 N CA 0.858 53.767 53.050 -0.235 0.000 0.893 670 N CB -0.015 38.247 38.487 -0.375 0.000 0.975 670 N HN 0.496 nan 8.380 nan 0.000 0.451 671 D N 0.150 120.396 120.400 -0.257 0.000 2.369 671 D HA 0.181 4.821 4.640 -0.000 0.000 0.211 671 D C 1.795 177.870 176.300 -0.376 0.000 1.077 671 D CA -0.213 53.606 54.000 -0.302 0.000 0.842 671 D CB 0.659 41.238 40.800 -0.368 0.000 0.947 671 D HN 0.232 nan 8.370 nan 0.000 0.509 672 I N 1.369 121.758 120.570 -0.301 0.000 2.286 672 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 672 I C 1.666 177.746 176.117 -0.062 0.000 1.115 672 I CA 0.583 61.761 61.300 -0.204 0.000 1.392 672 I CB -0.035 37.890 38.000 -0.125 0.000 1.065 672 I HN -0.042 nan 8.210 nan 0.000 0.418 676 K N 0.854 121.353 120.400 0.164 0.000 2.103 676 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 676 K C 1.304 177.922 176.600 0.029 0.000 1.048 676 K CA 1.729 58.058 56.287 0.070 0.000 0.930 676 K CB -0.067 32.459 32.500 0.043 0.000 0.716 676 K HN 0.163 nan 8.250 nan 0.000 0.444 677 K N -0.196 120.219 120.400 0.025 0.000 2.404 677 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 677 K C 0.100 176.694 176.600 -0.010 0.000 1.023 677 K CA -0.259 56.027 56.287 -0.001 0.000 1.094 677 K CB 0.836 33.328 32.500 -0.014 0.000 0.841 677 K HN 0.063 nan 8.250 nan 0.000 0.523 678 A N 0.075 122.892 122.820 -0.004 0.000 2.340 678 A HA 0.423 4.743 4.320 -0.000 0.000 0.268 678 A C 1.238 178.785 177.584 -0.062 0.000 1.100 678 A CA -0.083 51.935 52.037 -0.033 0.000 0.803 678 A CB 0.731 19.709 19.000 -0.036 0.000 1.043 678 A HN 0.302 nan 8.150 nan 0.000 0.488 679 G N 0.054 108.820 108.800 -0.056 0.000 2.408 679 G HA2 0.284 4.244 3.960 -0.000 0.000 0.215 679 G HA3 0.284 4.244 3.960 -0.000 0.000 0.215 679 G C 0.206 175.055 174.900 -0.084 0.000 1.156 679 G CA 0.936 46.002 45.100 -0.057 0.000 0.793 679 G HN 0.688 nan 8.290 nan 0.000 0.535 680 L N 0.289 121.448 121.223 -0.106 0.000 2.409 680 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 680 L C -1.205 175.509 176.870 -0.261 0.000 0.980 680 L CA -0.914 53.835 54.840 -0.151 0.000 0.826 680 L CB 2.018 44.026 42.059 -0.085 0.000 1.268 680 L HN -0.069 nan 8.230 nan 0.000 0.407 681 K N 6.822 126.960 120.400 -0.437 0.000 2.293 681 K HA 0.608 4.928 4.320 -0.000 0.000 0.267 681 K C -1.105 175.120 176.600 -0.624 0.000 1.010 681 K CA -0.301 55.456 56.287 -0.882 0.000 0.875 681 K CB 1.600 33.162 32.500 -1.562 0.000 1.106 681 K HN 0.495 nan 8.250 nan 0.000 0.450 682 I N 2.428 122.814 120.570 -0.307 0.000 2.389 682 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 682 I C -0.317 175.943 176.117 0.238 0.000 0.999 682 I CA -0.867 60.394 61.300 -0.065 0.000 1.129 682 I CB 1.891 39.854 38.000 -0.061 0.000 1.288 682 I HN 0.641 nan 8.210 nan 0.000 0.444 683 A N 6.752 129.710 122.820 0.230 0.000 2.260 683 A HA 0.520 4.840 4.320 -0.000 0.000 0.308 683 A C -1.007 176.701 177.584 0.206 0.000 1.254 683 A CA -0.210 51.990 52.037 0.272 0.000 0.874 683 A CB 0.207 19.326 19.000 0.198 0.000 1.153 683 A HN 0.574 nan 8.150 nan 0.000 0.527 684 F N 3.173 123.162 119.950 0.066 0.000 2.361 684 F HA 0.406 4.933 4.527 0.000 0.000 0.364 684 F C 0.514 176.333 175.800 0.032 0.000 1.117 684 F CA -0.735 57.296 58.000 0.051 0.000 1.071 684 F CB 0.583 39.632 39.000 0.082 0.000 1.188 684 F HN 0.707 nan 8.300 nan 0.000 0.464 685 C N 4.683 123.662 119.300 -0.534 0.000 3.744 685 C HA -0.068 4.392 4.460 -0.000 0.000 0.288 685 C C 1.090 175.968 174.990 -0.188 0.000 1.423 685 C CA 0.498 59.261 59.018 -0.425 0.000 2.060 685 C CB -3.148 24.206 27.740 -0.644 0.000 1.337 685 C HN 0.970 nan 8.230 nan 0.000 0.640 686 A N 0.647 123.412 122.820 -0.092 0.000 2.240 686 A HA 0.674 4.993 4.320 -0.000 0.000 0.292 686 A C 0.304 177.863 177.584 -0.042 0.000 1.121 686 A CA -0.223 51.791 52.037 -0.038 0.000 0.851 686 A CB 0.426 19.424 19.000 -0.003 0.000 1.167 686 A HN 0.467 nan 8.150 nan 0.000 0.503 687 K N 1.025 121.403 120.400 -0.036 0.000 2.237 687 K HA 0.222 4.542 4.320 -0.000 0.000 0.270 687 K C -1.801 174.782 176.600 -0.028 0.000 1.015 687 K CA -2.274 53.994 56.287 -0.033 0.000 0.949 687 K CB 0.245 32.725 32.500 -0.033 0.000 0.976 687 K HN 0.395 nan 8.250 nan 0.000 0.472 688 P HA -0.202 nan 4.420 nan 0.000 0.217 688 P C 1.288 178.581 177.300 -0.010 0.000 1.148 688 P CA 1.039 64.131 63.100 -0.014 0.000 0.834 688 P CB 0.188 31.881 31.700 -0.012 0.000 0.783 689 I N -1.319 119.240 120.570 -0.018 0.000 2.567 689 I HA -0.167 4.003 4.170 -0.000 0.000 0.257 689 I C 2.037 178.141 176.117 -0.023 0.000 1.184 689 I CA 1.068 62.357 61.300 -0.020 0.000 1.451 689 I CB -0.570 37.412 38.000 -0.030 0.000 1.089 689 I HN -0.152 nan 8.210 nan 0.000 0.441 690 L N -0.641 120.563 121.223 -0.031 0.000 2.463 690 L HA 0.095 4.435 4.340 -0.000 0.000 0.219 690 L C 2.183 179.107 176.870 0.090 0.000 1.088 690 L CA 0.993 55.817 54.840 -0.027 0.000 0.849 690 L CB -0.514 41.467 42.059 -0.130 0.000 1.012 690 L HN 0.025 nan 8.230 nan 0.000 0.468 691 K N -0.096 120.336 120.400 0.054 0.000 2.009 691 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 691 K C 1.872 178.508 176.600 0.059 0.000 1.049 691 K CA 1.857 58.178 56.287 0.057 0.000 0.929 691 K CB -0.132 32.379 32.500 0.019 0.000 0.714 691 K HN 0.245 nan 8.250 nan 0.000 0.440 692 E N 1.710 121.938 120.200 0.047 0.000 2.208 692 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 692 E C 1.252 177.885 176.600 0.055 0.000 0.988 692 E CA 1.476 57.898 56.400 0.036 0.000 0.828 692 E CB 0.058 29.772 29.700 0.024 0.000 0.763 692 E HN 0.176 nan 8.360 nan 0.000 0.478 693 K N 0.136 120.602 120.400 0.109 0.000 2.366 693 K HA 0.198 4.517 4.320 -0.000 0.000 0.198 693 K C 0.663 177.344 176.600 0.135 0.000 1.044 693 K CA 0.457 56.839 56.287 0.158 0.000 0.973 693 K CB 0.135 32.783 32.500 0.246 0.000 0.767 693 K HN 0.177 nan 8.250 nan 0.000 0.475 694 A N 1.393 124.291 122.820 0.129 0.000 2.287 694 A HA 0.076 4.396 4.320 -0.000 0.000 0.273 694 A C 0.285 177.769 177.584 -0.167 0.000 1.091 694 A CA -0.433 51.525 52.037 -0.130 0.000 0.817 694 A CB 0.397 19.402 19.000 0.008 0.000 1.069 694 A HN 0.033 nan 8.150 nan 0.000 0.492 695 D N -0.238 120.008 120.400 -0.257 0.000 2.183 695 D HA 0.113 4.753 4.640 -0.000 0.000 0.205 695 D C 0.096 176.296 176.300 -0.167 0.000 0.962 695 D CA 1.393 55.286 54.000 -0.178 0.000 0.849 695 D CB 0.162 40.851 40.800 -0.185 0.000 0.978 695 D HN 0.473 nan 8.370 nan 0.000 0.488 696 I N 0.416 120.854 120.570 -0.220 0.000 2.498 696 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 696 I C -0.809 175.187 176.117 -0.202 0.000 1.032 696 I CA -0.714 60.413 61.300 -0.288 0.000 1.073 696 I CB 3.018 40.710 38.000 -0.515 0.000 1.251 696 I HN -0.106 nan 8.210 nan 0.000 0.426 697 C N 8.013 127.214 119.300 -0.165 0.000 2.281 697 C HA 0.631 5.091 4.460 -0.000 0.000 0.323 697 C C -0.218 174.730 174.990 -0.070 0.000 1.270 697 C CA -0.458 58.516 59.018 -0.073 0.000 1.559 697 C CB -0.507 27.212 27.740 -0.036 0.000 2.239 697 C HN 0.649 nan 8.230 nan 0.000 0.488 698 I N 6.655 127.210 120.570 -0.026 0.000 2.339 698 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 698 I C 0.874 176.938 176.117 -0.088 0.000 0.994 698 I CA 0.189 61.498 61.300 0.014 0.000 1.191 698 I CB 1.414 39.522 38.000 0.180 0.000 1.343 698 I HN 0.653 nan 8.210 nan 0.000 0.458 699 E N 4.785 124.947 120.200 -0.063 0.000 2.460 699 E HA 0.133 4.483 4.350 -0.000 0.000 0.200 699 E C -0.075 176.454 176.600 -0.118 0.000 1.011 699 E CA 0.250 56.588 56.400 -0.103 0.000 0.912 699 E CB 0.468 30.138 29.700 -0.050 0.000 0.953 699 E HN 0.503 nan 8.360 nan 0.000 0.494 700 K N 1.358 121.714 120.400 -0.073 0.000 2.156 700 K HA 0.302 4.622 4.320 -0.000 0.000 0.271 700 K C 0.234 176.789 176.600 -0.075 0.000 0.995 700 K CA -0.507 55.753 56.287 -0.044 0.000 0.890 700 K CB 1.833 34.348 32.500 0.025 0.000 1.073 700 K HN -0.193 nan 8.250 nan 0.000 0.454 701 R N 2.835 123.293 120.500 -0.069 0.000 3.688 701 R HA -0.016 4.324 4.340 -0.000 0.000 0.194 701 R C -0.902 175.514 176.300 0.193 0.000 1.677 701 R CA 0.307 56.400 56.100 -0.012 0.000 1.351 701 R CB -0.279 30.006 30.300 -0.025 0.000 1.338 701 R HN 0.502 nan 8.270 nan 0.000 0.731 702 D N 2.973 123.576 120.400 0.337 0.000 2.613 702 D HA 0.037 4.677 4.640 -0.000 0.000 0.230 702 D C 0.847 177.329 176.300 0.304 0.000 1.365 702 D CA -0.459 53.694 54.000 0.256 0.000 0.976 702 D CB 1.336 42.219 40.800 0.140 0.000 1.415 702 D HN 0.286 nan 8.370 nan 0.000 0.589 703 L N 2.821 124.113 121.223 0.114 0.000 2.265 703 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 703 L C 2.335 179.223 176.870 0.030 0.000 1.117 703 L CA 0.795 55.585 54.840 -0.084 0.000 0.782 703 L CB -0.038 41.871 42.059 -0.250 0.000 0.914 703 L HN 0.248 nan 8.230 nan 0.000 0.441 704 R N -0.352 120.181 120.500 0.054 0.000 2.237 704 R HA -0.116 4.224 4.340 -0.000 0.000 0.219 704 R C 1.931 178.281 176.300 0.082 0.000 1.080 704 R CA 0.485 56.615 56.100 0.049 0.000 0.995 704 R CB -0.055 30.265 30.300 0.033 0.000 0.875 704 R HN 0.347 nan 8.270 nan 0.000 0.462 705 E N 0.730 121.018 120.200 0.147 0.000 2.204 705 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 705 E C 1.904 178.666 176.600 0.269 0.000 0.990 705 E CA 1.075 57.592 56.400 0.196 0.000 0.821 705 E CB -0.092 29.774 29.700 0.277 0.000 0.750 705 E HN 0.447 nan 8.360 nan 0.000 0.477 706 I N -1.563 119.158 120.570 0.251 0.000 2.676 706 I HA -0.145 4.024 4.170 -0.000 0.000 0.259 706 I C 2.041 178.279 176.117 0.202 0.000 1.194 706 I CA 0.988 62.469 61.300 0.301 0.000 1.473 706 I CB -0.390 37.700 38.000 0.151 0.000 1.096 706 I HN -0.086 nan 8.210 nan 0.000 0.443 707 L N 0.662 121.933 121.223 0.080 0.000 2.261 707 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 707 L C 2.355 179.206 176.870 -0.031 0.000 1.114 707 L CA 1.406 56.254 54.840 0.014 0.000 0.777 707 L CB -0.731 41.328 42.059 0.000 0.000 0.910 707 L HN 0.312 nan 8.230 nan 0.000 0.440 708 K N -1.005 119.320 120.400 -0.125 0.000 2.228 708 K HA -0.085 4.234 4.320 -0.000 0.000 0.202 708 K C 1.414 177.816 176.600 -0.331 0.000 1.051 708 K CA 1.090 57.198 56.287 -0.299 0.000 0.960 708 K CB 0.009 32.191 32.500 -0.530 0.000 0.743 708 K HN 0.293 nan 8.250 nan 0.000 0.458 709 Y N -0.050 120.255 120.300 0.007 0.000 2.458 709 Y HA 0.199 4.749 4.550 -0.000 0.000 0.254 709 Y C 0.507 176.410 175.900 0.004 0.000 1.120 709 Y CA -0.763 57.339 58.100 0.004 0.000 1.282 709 Y CB 0.319 38.779 38.460 0.000 0.000 1.109 709 Y HN -0.128 nan 8.280 nan 0.000 0.526 710 I N 1.861 122.513 120.570 0.138 0.000 2.371 710 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 710 I C 0.381 176.572 176.117 0.124 0.000 1.028 710 I CA -0.813 60.544 61.300 0.094 0.000 1.345 710 I CB 0.496 38.474 38.000 -0.038 0.000 1.407 710 I HN -0.070 nan 8.210 nan 0.000 0.501 711 K N 0.000 120.507 120.400 0.179 0.000 2.780 711 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 711 K CA 0.000 56.383 56.287 0.160 0.000 0.838 711 K CB 0.000 32.563 32.500 0.106 0.000 1.064 711 K HN 0.000 nan 8.250 nan 0.000 0.543