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 3hv8_1_A DATA FIRST_RESID 441 DATA SEQUENCE GDVIAILQQA LETNSFRLLF QPVISLRGDS HENYEVLLRL LNPQGQEVPP DATA SEQUENCE AEFLHAAKEA GLAEKIDRWV ILNSIKLLAE XXXXXHQTKL FVHLSSASLQ DATA SEQUENCE DPGLLPWLGV ALKAARLPPE SLVFQISEAD ATSYLKQAKQ LTQGLATLHC DATA SEQUENCE QAAISQFGCS LNPFNALKHL TVQFIKIDGS FVQDLNQVEN QEILKGLIAE DATA SEQUENCE LHEQQKLSIV PFVESASVLA TLWQAGATYI QGYYLQGPSQ AMDYDFS 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 441 G HA2 0.000 nan 3.960 nan 0.000 0.244 441 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 441 G C 0.000 174.897 174.900 -0.005 0.000 0.946 441 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 442 D N 1.194 121.588 120.400 -0.010 0.000 2.456 442 D HA 0.446 5.096 4.640 0.017 0.000 0.287 442 D C 1.693 177.987 176.300 -0.010 0.000 1.186 442 D CA -0.391 53.603 54.000 -0.009 0.000 0.916 442 D CB 1.071 41.862 40.800 -0.014 0.000 1.029 442 D HN 0.036 nan 8.370 nan 0.000 0.498 443 V N 2.644 122.561 119.914 0.005 0.000 2.370 443 V HA -0.264 3.866 4.120 0.017 0.000 0.252 443 V C 2.323 178.424 176.094 0.012 0.000 1.068 443 V CA 1.134 63.445 62.300 0.018 0.000 1.061 443 V CB -0.361 31.506 31.823 0.073 0.000 0.656 443 V HN 0.592 nan 8.190 nan 0.000 0.455 444 I N 0.574 121.152 120.570 0.014 0.000 2.202 444 I HA -0.185 3.995 4.170 0.017 0.000 0.242 444 I C 2.733 178.847 176.117 -0.005 0.000 1.091 444 I CA 1.924 63.233 61.300 0.015 0.000 1.368 444 I CB -1.817 36.190 38.000 0.012 0.000 1.058 444 I HN 0.314 nan 8.210 nan 0.000 0.410 445 A N 1.112 123.923 122.820 -0.015 0.000 1.908 445 A HA -0.180 4.150 4.320 0.017 0.000 0.218 445 A C 2.408 179.964 177.584 -0.047 0.000 1.181 445 A CA 1.512 53.533 52.037 -0.026 0.000 0.627 445 A CB -0.836 18.149 19.000 -0.025 0.000 0.818 445 A HN 0.389 nan 8.150 nan 0.000 0.445 446 I N -0.491 120.041 120.570 -0.063 0.000 2.226 446 I HA -0.275 3.905 4.170 0.017 0.000 0.245 446 I C 2.404 178.430 176.117 -0.152 0.000 1.100 446 I CA 1.207 62.439 61.300 -0.113 0.000 1.374 446 I CB -0.338 37.586 38.000 -0.127 0.000 1.057 446 I HN 0.308 nan 8.210 nan 0.000 0.413 447 L N -0.072 121.087 121.223 -0.106 0.000 2.046 447 L HA -0.244 4.106 4.340 0.017 0.000 0.208 447 L C 2.666 179.522 176.870 -0.023 0.000 1.077 447 L CA 1.439 56.235 54.840 -0.073 0.000 0.747 447 L CB -0.597 41.480 42.059 0.030 0.000 0.896 447 L HN 0.283 nan 8.230 nan 0.000 0.432 448 Q N -0.483 119.307 119.800 -0.015 0.000 2.061 448 Q HA -0.319 4.031 4.340 0.017 0.000 0.204 448 Q C 2.239 178.230 176.000 -0.015 0.000 0.984 448 Q CA 2.090 57.891 55.803 -0.003 0.000 0.846 448 Q CB -0.186 28.549 28.738 -0.005 0.000 0.902 448 Q HN 0.496 nan 8.270 nan 0.000 0.421 449 Q N 0.029 119.800 119.800 -0.048 0.000 2.079 449 Q HA -0.154 4.196 4.340 0.017 0.000 0.200 449 Q C 2.027 177.974 176.000 -0.089 0.000 0.974 449 Q CA 1.246 57.013 55.803 -0.059 0.000 0.840 449 Q CB -0.168 28.526 28.738 -0.075 0.000 0.898 449 Q HN 0.375 nan 8.270 nan 0.000 0.430 450 A N 0.906 123.620 122.820 -0.178 0.000 1.940 450 A HA -0.166 4.164 4.320 0.017 0.000 0.219 450 A C 2.031 179.554 177.584 -0.101 0.000 1.176 450 A CA 1.244 53.083 52.037 -0.331 0.000 0.631 450 A CB -0.755 17.757 19.000 -0.814 0.000 0.814 450 A HN 0.485 nan 8.150 nan 0.000 0.446 451 L N -0.643 120.628 121.223 0.080 0.000 2.265 451 L HA -0.123 4.228 4.340 0.017 0.000 0.215 451 L C 1.835 178.790 176.870 0.142 0.000 1.117 451 L CA 0.954 55.879 54.840 0.142 0.000 0.782 451 L CB -0.193 41.931 42.059 0.108 0.000 0.914 451 L HN 0.356 nan 8.230 nan 0.000 0.441 452 E N -1.262 118.988 120.200 0.085 0.000 2.481 452 E HA 0.035 4.396 4.350 0.017 0.000 0.198 452 E C 1.370 178.024 176.600 0.089 0.000 1.027 452 E CA 0.785 57.240 56.400 0.092 0.000 0.900 452 E CB 0.536 30.267 29.700 0.053 0.000 0.993 452 E HN 0.444 nan 8.360 nan 0.000 0.482 453 T N -2.218 112.377 114.554 0.069 0.000 3.170 453 T HA 0.134 4.495 4.350 0.017 0.000 0.288 453 T C 0.393 175.147 174.700 0.091 0.000 0.992 453 T CA -0.484 61.649 62.100 0.055 0.000 0.909 453 T CB 0.002 68.863 68.868 -0.011 0.000 1.133 453 T HN -0.180 nan 8.240 nan 0.000 0.530 454 N N 0.987 119.809 118.700 0.203 0.000 2.725 454 N HA -0.145 4.605 4.740 0.017 0.000 0.249 454 N C 0.210 175.771 175.510 0.086 0.000 1.103 454 N CA 0.946 54.201 53.050 0.341 0.000 0.707 454 N CB -1.739 36.979 38.487 0.386 0.000 1.043 454 N HN 0.529 nan 8.380 nan 0.000 0.553 455 S N -0.290 115.301 115.700 -0.183 0.000 2.994 455 S HA 0.386 4.866 4.470 0.017 0.000 0.247 455 S C -0.421 173.724 174.600 -0.759 0.000 1.323 455 S CA -0.276 57.696 58.200 -0.380 0.000 1.246 455 S CB -0.405 62.547 63.200 -0.414 0.000 0.994 455 S HN 0.269 nan 8.310 nan 0.000 0.484 456 F N 0.604 120.301 119.950 -0.422 0.000 2.620 456 F HA 0.615 5.151 4.527 0.015 0.000 0.320 456 F C 0.148 175.865 175.800 -0.139 0.000 1.069 456 F CA -1.194 56.505 58.000 -0.503 0.000 0.953 456 F CB 1.570 39.875 39.000 -1.158 0.000 1.322 456 F HN -0.040 nan 8.300 nan 0.000 0.479 457 R N 1.804 122.411 120.500 0.178 0.000 2.621 457 R HA 0.662 5.012 4.340 0.017 0.000 0.284 457 R C -2.090 174.334 176.300 0.207 0.000 0.998 457 R CA -0.615 55.619 56.100 0.223 0.000 0.895 457 R CB 1.518 31.890 30.300 0.118 0.000 1.195 457 R HN 0.742 nan 8.270 nan 0.000 0.450 458 L N 5.661 126.994 121.223 0.182 0.000 2.292 458 L HA 0.436 4.786 4.340 0.017 0.000 0.284 458 L C -0.300 176.381 176.870 -0.315 0.000 1.065 458 L CA -0.658 54.131 54.840 -0.085 0.000 0.806 458 L CB 1.134 43.093 42.059 -0.167 0.000 1.175 458 L HN 0.472 nan 8.230 nan 0.000 0.431 459 L N 2.509 123.492 121.223 -0.401 0.000 2.313 459 L HA 0.606 4.956 4.340 0.017 0.000 0.268 459 L C -1.078 175.386 176.870 -0.678 0.000 1.010 459 L CA -0.617 54.010 54.840 -0.354 0.000 0.814 459 L CB 1.675 43.691 42.059 -0.072 0.000 1.304 459 L HN 0.326 nan 8.230 nan 0.000 0.441 460 F N 0.208 120.199 119.950 0.067 0.000 2.539 460 F HA 0.432 4.975 4.527 0.026 0.000 0.318 460 F C -0.153 175.763 175.800 0.193 0.000 1.135 460 F CA -0.500 57.555 58.000 0.091 0.000 0.915 460 F CB 1.866 40.800 39.000 -0.110 0.000 1.176 460 F HN 0.338 nan 8.300 nan 0.000 0.440 461 Q N 5.790 125.802 119.800 0.354 0.000 2.327 461 Q HA 0.436 4.786 4.340 0.017 0.000 0.270 461 Q C -2.785 173.300 176.000 0.142 0.000 1.022 461 Q CA -2.415 53.516 55.803 0.215 0.000 0.773 461 Q CB 2.539 31.323 28.738 0.077 0.000 1.251 461 Q HN 0.218 nan 8.270 nan 0.000 0.457 462 P HA 0.011 nan 4.420 nan 0.000 0.271 462 P C -0.828 176.293 177.300 -0.299 0.000 1.218 462 P CA -0.128 62.731 63.100 -0.402 0.000 0.780 462 P CB 1.069 32.158 31.700 -1.019 0.000 0.901 463 V N 4.628 124.424 119.914 -0.197 0.000 2.384 463 V HA 0.253 4.383 4.120 0.017 0.000 0.287 463 V C 0.444 176.591 176.094 0.088 0.000 1.020 463 V CA -0.546 61.661 62.300 -0.156 0.000 0.850 463 V CB 1.177 32.748 31.823 -0.420 0.000 0.987 463 V HN 0.354 nan 8.190 nan 0.000 0.436 464 I N 3.788 124.438 120.570 0.132 0.000 2.336 464 I HA 0.327 4.507 4.170 0.017 0.000 0.292 464 I C 0.642 176.946 176.117 0.313 0.000 0.991 464 I CA 0.455 61.904 61.300 0.248 0.000 1.227 464 I CB 1.874 39.958 38.000 0.141 0.000 1.366 464 I HN 0.626 nan 8.210 nan 0.000 0.466 465 S N 5.908 121.783 115.700 0.291 0.000 2.528 465 S HA 0.344 4.824 4.470 0.017 0.000 0.277 465 S C 0.921 175.521 174.600 0.000 0.000 1.297 465 S CA -0.345 57.846 58.200 -0.014 0.000 1.052 465 S CB 0.337 63.546 63.200 0.014 0.000 0.917 465 S HN 0.588 nan 8.310 nan 0.000 0.492 466 L N 4.664 125.807 121.223 -0.133 0.000 2.585 466 L HA 0.301 4.651 4.340 0.017 0.000 0.226 466 L C 1.498 178.289 176.870 -0.132 0.000 1.113 466 L CA -0.026 54.776 54.840 -0.062 0.000 0.876 466 L CB -0.065 41.859 42.059 -0.224 0.000 1.072 466 L HN 0.535 nan 8.230 nan 0.000 0.468 467 R N -0.054 120.334 120.500 -0.186 0.000 2.565 467 R HA 0.347 4.697 4.340 0.017 0.000 0.347 467 R C 0.904 177.155 176.300 -0.081 0.000 1.010 467 R CA 0.557 56.554 56.100 -0.172 0.000 1.126 467 R CB 0.849 30.998 30.300 -0.251 0.000 1.331 467 R HN 0.225 nan 8.270 nan 0.000 0.552 468 G N 1.330 110.114 108.800 -0.027 0.000 2.168 468 G HA2 -0.251 3.719 3.960 0.017 0.000 0.197 468 G HA3 -0.251 3.719 3.960 0.017 0.000 0.197 468 G C -0.283 174.632 174.900 0.024 0.000 0.997 468 G CA 0.002 45.111 45.100 0.016 0.000 0.658 468 G HN 0.388 nan 8.290 nan 0.000 0.513 469 D N 0.397 120.813 120.400 0.027 0.000 2.372 469 D HA 0.525 5.175 4.640 0.017 0.000 0.243 469 D C 1.758 178.118 176.300 0.100 0.000 1.121 469 D CA 0.716 54.771 54.000 0.092 0.000 0.898 469 D CB 0.858 41.769 40.800 0.185 0.000 1.202 469 D HN 0.289 nan 8.370 nan 0.000 0.428 470 S N 1.437 117.158 115.700 0.035 0.000 2.535 470 S HA 0.047 4.527 4.470 0.017 0.000 0.214 470 S C 0.321 174.867 174.600 -0.090 0.000 0.980 470 S CA -0.211 57.968 58.200 -0.035 0.000 0.907 470 S CB -0.334 62.813 63.200 -0.089 0.000 0.790 470 S HN 0.495 nan 8.310 nan 0.000 0.510 471 H N 2.549 121.621 119.070 0.005 0.000 2.790 471 H HA 0.257 4.822 4.556 0.016 0.000 0.358 471 H C 0.038 175.196 175.328 -0.284 0.000 1.103 471 H CA 0.400 56.412 56.048 -0.061 0.000 1.426 471 H CB 0.381 30.156 29.762 0.023 0.000 1.424 471 H HN 0.416 nan 8.280 nan 0.000 0.599 472 E N 2.718 122.730 120.200 -0.315 0.000 1.986 472 E HA 0.100 4.460 4.350 0.017 0.000 0.264 472 E C -0.631 175.622 176.600 -0.579 0.000 1.023 472 E CA -0.393 55.380 56.400 -1.045 0.000 0.834 472 E CB 0.090 29.395 29.700 -0.658 0.000 1.111 472 E HN 0.578 nan 8.360 nan 0.000 0.417 473 N N 2.096 120.498 118.700 -0.496 0.000 2.499 473 N HA 0.270 5.020 4.740 0.017 0.000 0.281 473 N C -1.224 174.218 175.510 -0.113 0.000 1.098 473 N CA -0.033 52.961 53.050 -0.092 0.000 0.979 473 N CB 0.707 39.181 38.487 -0.023 0.000 1.121 473 N HN 0.315 nan 8.380 nan 0.000 0.466 474 Y N -0.237 120.155 120.300 0.153 0.000 2.477 474 Y HA 0.260 4.822 4.550 0.019 0.000 0.347 474 Y C -0.048 175.941 175.900 0.148 0.000 0.981 474 Y CA -1.002 57.199 58.100 0.168 0.000 1.033 474 Y CB 1.561 40.178 38.460 0.261 0.000 1.245 474 Y HN 0.431 nan 8.280 nan 0.000 0.455 475 E N 1.887 122.205 120.200 0.196 0.000 2.259 475 E HA 0.457 4.817 4.350 0.017 0.000 0.281 475 E C -1.349 175.344 176.600 0.154 0.000 1.027 475 E CA -0.516 55.950 56.400 0.111 0.000 0.838 475 E CB 1.042 30.716 29.700 -0.043 0.000 1.066 475 E HN 0.446 nan 8.360 nan 0.000 0.401 476 V N 6.230 126.201 119.914 0.094 0.000 2.461 476 V HA 0.272 4.402 4.120 0.017 0.000 0.275 476 V C 0.072 176.181 176.094 0.024 0.000 1.047 476 V CA -0.313 61.968 62.300 -0.033 0.000 0.955 476 V CB 0.757 32.578 31.823 -0.005 0.000 0.988 476 V HN 0.591 nan 8.190 nan 0.000 0.471 477 L N 5.392 126.582 121.223 -0.055 0.000 2.386 477 L HA 0.569 4.919 4.340 0.017 0.000 0.271 477 L C -0.756 176.125 176.870 0.018 0.000 0.993 477 L CA -0.718 54.145 54.840 0.039 0.000 0.819 477 L CB 2.017 44.099 42.059 0.039 0.000 1.294 477 L HN 0.449 nan 8.230 nan 0.000 0.414 478 L N 3.866 125.140 121.223 0.086 0.000 2.307 478 L HA 0.578 4.928 4.340 0.017 0.000 0.282 478 L C -0.617 176.383 176.870 0.216 0.000 1.051 478 L CA 0.046 54.978 54.840 0.154 0.000 0.804 478 L CB 0.662 42.838 42.059 0.194 0.000 1.197 478 L HN 0.472 nan 8.230 nan 0.000 0.431 479 R N 4.434 125.066 120.500 0.219 0.000 2.621 479 R HA 0.482 4.833 4.340 0.017 0.000 0.292 479 R C -1.237 175.153 176.300 0.150 0.000 0.969 479 R CA -1.007 55.222 56.100 0.216 0.000 0.887 479 R CB 1.680 32.046 30.300 0.109 0.000 1.180 479 R HN 0.636 nan 8.270 nan 0.000 0.450 480 L N 2.791 123.998 121.223 -0.026 0.000 2.371 480 L HA 0.374 4.724 4.340 0.017 0.000 0.272 480 L C -0.782 175.877 176.870 -0.351 0.000 1.124 480 L CA 0.065 54.603 54.840 -0.502 0.000 0.816 480 L CB 0.571 42.026 42.059 -1.006 0.000 1.129 480 L HN 0.501 nan 8.230 nan 0.000 0.448 481 L N 6.018 126.970 121.223 -0.452 0.000 2.265 481 L HA 0.399 4.750 4.340 0.017 0.000 0.289 481 L C 0.364 177.058 176.870 -0.294 0.000 1.033 481 L CA -0.458 54.218 54.840 -0.274 0.000 0.814 481 L CB 0.651 42.584 42.059 -0.210 0.000 1.203 481 L HN 0.834 nan 8.230 nan 0.000 0.423 482 N N 3.345 121.923 118.700 -0.202 0.000 2.317 482 N HA 0.181 4.931 4.740 0.017 0.000 0.245 482 N C -2.066 173.359 175.510 -0.142 0.000 1.294 482 N CA -1.424 51.521 53.050 -0.174 0.000 0.924 482 N CB 0.634 39.052 38.487 -0.115 0.000 1.186 482 N HN 0.229 nan 8.380 nan 0.000 0.495 483 P HA -0.105 nan 4.420 nan 0.000 0.226 483 P C 0.344 177.602 177.300 -0.071 0.000 1.146 483 P CA 1.285 64.328 63.100 -0.094 0.000 0.773 483 P CB 0.124 31.778 31.700 -0.077 0.000 0.772 484 Q N -2.014 117.748 119.800 -0.064 0.000 2.319 484 Q HA 0.350 4.700 4.340 0.017 0.000 0.202 484 Q C 1.339 177.312 176.000 -0.046 0.000 0.896 484 Q CA 0.642 56.416 55.803 -0.047 0.000 0.942 484 Q CB -0.375 28.340 28.738 -0.037 0.000 1.083 484 Q HN 0.162 nan 8.270 nan 0.000 0.510 485 G N 0.042 108.805 108.800 -0.061 0.000 2.141 485 G HA2 -0.289 3.681 3.960 0.017 0.000 0.242 485 G HA3 -0.289 3.681 3.960 0.017 0.000 0.242 485 G C -0.140 174.732 174.900 -0.047 0.000 0.982 485 G CA -0.239 44.828 45.100 -0.054 0.000 0.662 485 G HN 0.324 nan 8.290 nan 0.000 0.527 486 Q N 0.246 120.015 119.800 -0.051 0.000 2.259 486 Q HA 0.454 4.804 4.340 0.017 0.000 0.246 486 Q C 0.025 175.999 176.000 -0.043 0.000 0.920 486 Q CA -0.323 55.458 55.803 -0.037 0.000 0.895 486 Q CB 1.088 29.808 28.738 -0.030 0.000 1.220 486 Q HN 0.539 nan 8.270 nan 0.000 0.439 487 E N 1.286 121.475 120.200 -0.019 0.000 2.290 487 E HA 0.177 4.537 4.350 0.017 0.000 0.277 487 E C -1.033 175.576 176.600 0.015 0.000 1.035 487 E CA -0.204 56.194 56.400 -0.003 0.000 0.873 487 E CB 0.940 30.651 29.700 0.019 0.000 1.029 487 E HN 0.201 nan 8.360 nan 0.000 0.419 488 V N 6.199 126.131 119.914 0.029 0.000 2.417 488 V HA 0.312 4.442 4.120 0.017 0.000 0.291 488 V C -2.038 174.191 176.094 0.224 0.000 1.024 488 V CA -2.049 60.305 62.300 0.091 0.000 0.861 488 V CB 1.452 33.310 31.823 0.059 0.000 0.985 488 V HN 0.622 nan 8.190 nan 0.000 0.436 489 P HA 0.283 nan 4.420 nan 0.000 0.276 489 P C -2.402 174.924 177.300 0.043 0.000 1.244 489 P CA -1.888 61.288 63.100 0.126 0.000 0.801 489 P CB 0.740 32.463 31.700 0.037 0.000 1.006 490 P HA -0.210 nan 4.420 nan 0.000 0.217 490 P C 1.493 178.381 177.300 -0.687 0.000 1.148 490 P CA 2.185 64.833 63.100 -0.754 0.000 0.828 490 P CB -0.540 30.895 31.700 -0.441 0.000 0.783 491 A N 0.109 122.705 122.820 -0.373 0.000 1.986 491 A HA -0.256 4.074 4.320 0.017 0.000 0.220 491 A C 1.938 179.262 177.584 -0.434 0.000 1.171 491 A CA 1.766 53.591 52.037 -0.355 0.000 0.640 491 A CB -1.118 17.777 19.000 -0.176 0.000 0.811 491 A HN 0.290 nan 8.150 nan 0.000 0.451 492 E N -1.948 118.121 120.200 -0.219 0.000 2.478 492 E HA 0.115 4.475 4.350 0.017 0.000 0.194 492 E C 0.925 177.630 176.600 0.176 0.000 1.045 492 E CA 0.825 57.229 56.400 0.007 0.000 0.868 492 E CB 0.035 29.810 29.700 0.125 0.000 0.885 492 E HN 0.960 nan 8.360 nan 0.000 0.505 493 F N -3.413 116.510 119.950 -0.044 0.000 2.839 493 F HA 0.284 4.820 4.527 0.016 0.000 0.355 493 F C 1.290 177.158 175.800 0.115 0.000 0.904 493 F CA -0.366 57.689 58.000 0.091 0.000 1.098 493 F CB -0.147 38.892 39.000 0.065 0.000 0.982 493 F HN -0.192 nan 8.300 nan 0.000 0.600 494 L N 2.176 123.074 121.223 -0.543 0.000 2.083 494 L HA -0.173 4.177 4.340 0.017 0.000 0.209 494 L C 2.943 179.822 176.870 0.015 0.000 1.083 494 L CA 2.361 57.043 54.840 -0.264 0.000 0.752 494 L CB -1.076 40.731 42.059 -0.419 0.000 0.899 494 L HN 0.503 nan 8.230 nan 0.000 0.433 495 H N -1.185 117.830 119.070 -0.091 0.000 2.321 495 H HA -0.113 4.453 4.556 0.017 0.000 0.300 495 H C 2.238 177.566 175.328 -0.001 0.000 1.087 495 H CA 0.886 56.911 56.048 -0.038 0.000 1.319 495 H CB -0.271 29.469 29.762 -0.037 0.000 1.379 495 H HN 0.309 nan 8.280 nan 0.000 0.501 496 A N 1.767 124.754 122.820 0.279 0.000 1.930 496 A HA 0.021 4.351 4.320 0.017 0.000 0.217 496 A C 2.707 180.354 177.584 0.105 0.000 1.175 496 A CA 1.322 53.395 52.037 0.061 0.000 0.627 496 A CB -0.968 18.067 19.000 0.059 0.000 0.815 496 A HN 0.629 nan 8.150 nan 0.000 0.443 497 A N 0.094 123.019 122.820 0.174 0.000 1.883 497 A HA -0.218 4.112 4.320 0.017 0.000 0.217 497 A C 2.134 179.765 177.584 0.078 0.000 1.186 497 A CA 2.166 54.287 52.037 0.140 0.000 0.624 497 A CB -0.522 18.601 19.000 0.204 0.000 0.822 497 A HN 0.552 nan 8.150 nan 0.000 0.444 498 K N -0.537 119.904 120.400 0.067 0.000 2.057 498 K HA -0.231 4.099 4.320 0.017 0.000 0.207 498 K C 2.027 178.640 176.600 0.022 0.000 1.049 498 K CA 1.829 58.135 56.287 0.032 0.000 0.931 498 K CB -0.137 32.379 32.500 0.026 0.000 0.714 498 K HN 0.405 nan 8.250 nan 0.000 0.440 499 E N 0.251 120.466 120.200 0.025 0.000 2.153 499 E HA -0.097 4.263 4.350 0.017 0.000 0.194 499 E C 1.174 177.777 176.600 0.006 0.000 0.988 499 E CA 1.390 57.795 56.400 0.008 0.000 0.811 499 E CB -0.077 29.619 29.700 -0.008 0.000 0.746 499 E HN 0.393 nan 8.360 nan 0.000 0.466 500 A N -0.700 122.129 122.820 0.015 0.000 2.307 500 A HA 0.437 4.767 4.320 0.017 0.000 0.218 500 A C 1.561 179.151 177.584 0.010 0.000 1.228 500 A CA 0.620 52.664 52.037 0.012 0.000 0.857 500 A CB -0.585 18.427 19.000 0.020 0.000 0.897 500 A HN 0.451 nan 8.150 nan 0.000 0.495 501 G N -1.000 107.804 108.800 0.007 0.000 2.147 501 G HA2 -0.225 3.745 3.960 0.017 0.000 0.244 501 G HA3 -0.225 3.745 3.960 0.017 0.000 0.244 501 G C 0.484 175.382 174.900 -0.003 0.000 1.005 501 G CA 0.478 45.575 45.100 -0.003 0.000 0.713 501 G HN 0.527 nan 8.290 nan 0.000 0.515 502 L N -0.724 120.506 121.223 0.011 0.000 2.693 502 L HA 0.407 4.757 4.340 0.017 0.000 0.235 502 L C 2.686 179.561 176.870 0.009 0.000 1.127 502 L CA 0.705 55.554 54.840 0.015 0.000 0.914 502 L CB -0.029 42.057 42.059 0.044 0.000 1.193 502 L HN 0.310 nan 8.230 nan 0.000 0.502 503 A N 0.659 123.481 122.820 0.003 0.000 1.930 503 A HA -0.169 4.161 4.320 0.017 0.000 0.217 503 A C 2.062 179.626 177.584 -0.033 0.000 1.175 503 A CA 1.438 53.473 52.037 -0.003 0.000 0.627 503 A CB -0.118 18.877 19.000 -0.009 0.000 0.815 503 A HN 0.342 nan 8.150 nan 0.000 0.443 504 E N 0.267 120.432 120.200 -0.058 0.000 2.077 504 E HA -0.137 4.223 4.350 0.017 0.000 0.193 504 E C 1.993 178.521 176.600 -0.120 0.000 0.989 504 E CA 1.421 57.763 56.400 -0.096 0.000 0.800 504 E CB -0.158 29.474 29.700 -0.114 0.000 0.746 504 E HN 0.566 nan 8.360 nan 0.000 0.452 505 K N 0.281 120.626 120.400 -0.092 0.000 2.057 505 K HA -0.101 4.229 4.320 0.017 0.000 0.207 505 K C 2.144 178.712 176.600 -0.052 0.000 1.049 505 K CA 1.086 57.324 56.287 -0.083 0.000 0.931 505 K CB -0.197 32.279 32.500 -0.040 0.000 0.714 505 K HN 0.143 nan 8.250 nan 0.000 0.440 506 I N 1.366 121.900 120.570 -0.060 0.000 2.179 506 I HA -0.294 3.886 4.170 0.017 0.000 0.242 506 I C 1.726 177.826 176.117 -0.028 0.000 1.088 506 I CA 1.227 62.457 61.300 -0.117 0.000 1.357 506 I CB -0.285 37.657 38.000 -0.098 0.000 1.051 506 I HN 0.139 nan 8.210 nan 0.000 0.409 507 D N 0.611 121.003 120.400 -0.013 0.000 2.117 507 D HA -0.141 4.509 4.640 0.017 0.000 0.197 507 D C 2.327 178.646 176.300 0.033 0.000 0.987 507 D CA 0.963 54.983 54.000 0.032 0.000 0.829 507 D CB -0.230 40.579 40.800 0.015 0.000 0.961 507 D HN 0.195 nan 8.370 nan 0.000 0.460 508 R N -0.335 120.104 120.500 -0.103 0.000 2.096 508 R HA -0.129 4.221 4.340 0.017 0.000 0.235 508 R C 2.204 178.531 176.300 0.045 0.000 1.127 508 R CA 0.527 56.484 56.100 -0.239 0.000 0.968 508 R CB -1.074 28.857 30.300 -0.615 0.000 0.861 508 R HN 0.378 nan 8.270 nan 0.000 0.440 509 W N 1.262 122.503 121.300 -0.097 0.000 2.355 509 W HA -0.198 4.472 4.660 0.017 0.000 0.309 509 W C 1.991 178.503 176.519 -0.011 0.000 1.206 509 W CA 1.333 58.644 57.345 -0.057 0.000 1.284 509 W CB -0.127 29.225 29.460 -0.179 0.000 1.145 509 W HN -0.213 nan 8.180 nan 0.000 0.502 510 V N 1.013 121.113 119.914 0.309 0.000 2.295 510 V HA -0.325 3.805 4.120 0.017 0.000 0.246 510 V C 2.105 178.262 176.094 0.105 0.000 1.049 510 V CA 2.127 64.564 62.300 0.227 0.000 1.024 510 V CB -0.854 31.102 31.823 0.221 0.000 0.648 510 V HN 0.199 nan 8.190 nan 0.000 0.447 511 I N -0.654 120.029 120.570 0.189 0.000 2.202 511 I HA -0.234 3.946 4.170 0.017 0.000 0.242 511 I C 2.389 178.617 176.117 0.185 0.000 1.091 511 I CA 1.301 62.758 61.300 0.261 0.000 1.368 511 I CB -0.371 37.920 38.000 0.485 0.000 1.058 511 I HN 0.287 nan 8.210 nan 0.000 0.410 512 L N 1.131 122.474 121.223 0.199 0.000 2.042 512 L HA -0.235 4.115 4.340 0.017 0.000 0.210 512 L C 1.926 178.738 176.870 -0.098 0.000 1.076 512 L CA 2.128 57.017 54.840 0.082 0.000 0.749 512 L CB -0.754 41.363 42.059 0.096 0.000 0.893 512 L HN 0.211 nan 8.230 nan 0.000 0.432 513 N N -1.671 116.875 118.700 -0.257 0.000 2.270 513 N HA -0.105 4.645 4.740 0.017 0.000 0.181 513 N C 1.773 177.223 175.510 -0.101 0.000 1.016 513 N CA 1.099 53.970 53.050 -0.300 0.000 0.870 513 N CB -0.014 38.074 38.487 -0.665 0.000 0.979 513 N HN 0.232 nan 8.380 nan 0.000 0.431 514 S N 0.573 116.253 115.700 -0.033 0.000 2.356 514 S HA -0.032 4.448 4.470 0.017 0.000 0.223 514 S C 1.889 176.494 174.600 0.008 0.000 1.032 514 S CA 0.740 58.966 58.200 0.042 0.000 1.005 514 S CB -0.223 63.005 63.200 0.048 0.000 0.867 514 S HN 0.257 nan 8.310 nan 0.000 0.449 515 I N 1.370 121.934 120.570 -0.011 0.000 2.208 515 I HA -0.254 3.926 4.170 0.017 0.000 0.245 515 I C 2.533 178.628 176.117 -0.037 0.000 1.097 515 I CA 1.316 62.599 61.300 -0.028 0.000 1.363 515 I CB -0.244 37.732 38.000 -0.040 0.000 1.051 515 I HN 0.261 nan 8.210 nan 0.000 0.413 516 K N 1.273 121.646 120.400 -0.046 0.000 1.984 516 K HA -0.164 4.166 4.320 0.017 0.000 0.209 516 K C 2.211 178.788 176.600 -0.039 0.000 1.046 516 K CA 1.433 57.692 56.287 -0.047 0.000 0.934 516 K CB -0.169 32.293 32.500 -0.063 0.000 0.717 516 K HN 0.188 nan 8.250 nan 0.000 0.438 517 L N 1.086 122.291 121.223 -0.031 0.000 2.127 517 L HA -0.210 4.141 4.340 0.017 0.000 0.211 517 L C 2.436 179.260 176.870 -0.077 0.000 1.089 517 L CA 0.375 55.190 54.840 -0.043 0.000 0.757 517 L CB -0.329 41.733 42.059 0.005 0.000 0.899 517 L HN 0.293 nan 8.230 nan 0.000 0.434 518 L N -0.083 121.109 121.223 -0.052 0.000 1.988 518 L HA -0.150 4.200 4.340 0.017 0.000 0.207 518 L C 2.723 179.569 176.870 -0.039 0.000 1.071 518 L CA 2.117 56.925 54.840 -0.053 0.000 0.744 518 L CB -1.089 40.951 42.059 -0.031 0.000 0.893 518 L HN 0.177 nan 8.230 nan 0.000 0.433 519 A N -0.867 121.934 122.820 -0.031 0.000 1.915 519 A HA -0.261 4.069 4.320 0.017 0.000 0.220 519 A C 1.374 178.948 177.584 -0.017 0.000 1.198 519 A CA 1.566 53.590 52.037 -0.022 0.000 0.647 519 A CB -0.911 18.074 19.000 -0.025 0.000 0.825 519 A HN 0.551 nan 8.150 nan 0.000 0.456 527 Q N 2.549 122.406 119.800 0.094 0.000 3.179 527 Q HA 0.150 4.500 4.340 0.017 0.000 0.328 527 Q C -0.513 175.540 176.000 0.088 0.000 1.336 527 Q CA -0.099 55.730 55.803 0.043 0.000 0.939 527 Q CB -0.040 28.654 28.738 -0.073 0.000 1.658 527 Q HN 0.425 nan 8.270 nan 0.000 0.486 528 T N 1.289 115.906 114.554 0.105 0.000 2.884 528 T HA 0.228 4.588 4.350 0.017 0.000 0.298 528 T C -0.286 174.463 174.700 0.082 0.000 0.998 528 T CA -0.131 62.026 62.100 0.095 0.000 1.124 528 T CB 1.210 70.123 68.868 0.075 0.000 0.931 528 T HN 0.240 nan 8.240 nan 0.000 0.531 529 K N 2.999 123.443 120.400 0.074 0.000 2.378 529 K HA 0.577 4.907 4.320 0.017 0.000 0.252 529 K C -1.418 175.205 176.600 0.037 0.000 0.931 529 K CA -0.754 55.526 56.287 -0.011 0.000 0.794 529 K CB 1.129 33.568 32.500 -0.101 0.000 1.181 529 K HN 0.500 nan 8.250 nan 0.000 0.425 530 L N 4.719 125.908 121.223 -0.056 0.000 2.322 530 L HA 0.488 4.838 4.340 0.017 0.000 0.281 530 L C -0.864 175.900 176.870 -0.176 0.000 1.014 530 L CA -0.927 53.929 54.840 0.027 0.000 0.815 530 L CB 1.280 43.360 42.059 0.036 0.000 1.247 530 L HN 0.596 nan 8.230 nan 0.000 0.421 531 F N 2.693 122.518 119.950 -0.209 0.000 2.391 531 F HA 0.427 4.963 4.527 0.015 0.000 0.359 531 F C 0.056 175.685 175.800 -0.286 0.000 1.122 531 F CA -0.678 57.135 58.000 -0.311 0.000 1.120 531 F CB 1.580 40.379 39.000 -0.336 0.000 1.142 531 F HN 0.044 nan 8.300 nan 0.000 0.483 532 V N 3.934 123.708 119.914 -0.234 0.000 2.487 532 V HA 0.254 4.384 4.120 0.017 0.000 0.298 532 V C 0.016 176.086 176.094 -0.040 0.000 1.028 532 V CA -0.991 61.224 62.300 -0.141 0.000 0.860 532 V CB 1.205 32.912 31.823 -0.193 0.000 0.991 532 V HN 0.593 nan 8.190 nan 0.000 0.427 533 H N 4.612 123.743 119.070 0.102 0.000 2.707 533 H HA 0.437 5.003 4.556 0.016 0.000 0.359 533 H C -0.518 174.906 175.328 0.159 0.000 1.113 533 H CA 0.260 56.380 56.048 0.121 0.000 1.422 533 H CB 1.282 31.090 29.762 0.077 0.000 1.443 533 H HN 0.396 nan 8.280 nan 0.000 0.591 534 L N 2.199 123.591 121.223 0.282 0.000 2.341 534 L HA 0.188 4.538 4.340 0.017 0.000 0.278 534 L C 0.633 177.570 176.870 0.113 0.000 1.005 534 L CA -0.778 54.170 54.840 0.180 0.000 0.818 534 L CB 1.833 43.975 42.059 0.139 0.000 1.259 534 L HN 0.616 nan 8.230 nan 0.000 0.418 535 S N 0.218 115.950 115.700 0.054 0.000 2.614 535 S HA 0.088 4.568 4.470 0.017 0.000 0.265 535 S C 1.257 175.835 174.600 -0.036 0.000 1.303 535 S CA -0.075 58.130 58.200 0.008 0.000 1.000 535 S CB 1.445 64.636 63.200 -0.014 0.000 0.935 535 S HN 0.749 nan 8.310 nan 0.000 0.551 536 S N 1.162 116.823 115.700 -0.065 0.000 2.419 536 S HA -0.102 4.378 4.470 0.017 0.000 0.233 536 S C 1.982 176.402 174.600 -0.301 0.000 1.016 536 S CA 0.764 58.836 58.200 -0.213 0.000 0.974 536 S CB -1.261 61.816 63.200 -0.205 0.000 0.786 536 S HN 1.131 nan 8.310 nan 0.000 0.492 537 A N 1.763 124.476 122.820 -0.178 0.000 1.902 537 A HA -0.003 4.327 4.320 0.017 0.000 0.217 537 A C 2.468 179.966 177.584 -0.143 0.000 1.181 537 A CA 1.850 53.793 52.037 -0.157 0.000 0.623 537 A CB -1.215 17.729 19.000 -0.093 0.000 0.818 537 A HN 0.562 nan 8.150 nan 0.000 0.443 538 S N -0.626 115.008 115.700 -0.111 0.000 2.402 538 S HA -0.085 4.395 4.470 0.017 0.000 0.229 538 S C 1.731 176.266 174.600 -0.108 0.000 1.021 538 S CA 1.146 59.288 58.200 -0.097 0.000 0.974 538 S CB -0.322 62.840 63.200 -0.064 0.000 0.800 538 S HN 0.396 nan 8.310 nan 0.000 0.484 539 L N 1.776 122.921 121.223 -0.130 0.000 2.131 539 L HA -0.065 4.285 4.340 0.017 0.000 0.210 539 L C 1.945 178.734 176.870 -0.135 0.000 1.092 539 L CA 1.747 56.512 54.840 -0.124 0.000 0.759 539 L CB -0.511 41.459 42.059 -0.148 0.000 0.903 539 L HN 0.315 nan 8.230 nan 0.000 0.435 540 Q N -1.669 118.020 119.800 -0.186 0.000 2.319 540 Q HA 0.022 4.372 4.340 0.017 0.000 0.202 540 Q C -0.144 175.803 176.000 -0.089 0.000 0.896 540 Q CA -0.120 55.598 55.803 -0.142 0.000 0.942 540 Q CB 0.352 28.974 28.738 -0.194 0.000 1.083 540 Q HN 0.287 nan 8.270 nan 0.000 0.510 541 D N 1.571 121.918 120.400 -0.087 0.000 2.380 541 D HA 0.067 4.717 4.640 0.017 0.000 0.230 541 D C -1.597 174.674 176.300 -0.049 0.000 1.154 541 D CA -2.303 51.656 54.000 -0.070 0.000 0.859 541 D CB 1.335 42.084 40.800 -0.085 0.000 1.045 541 D HN -0.034 nan 8.370 nan 0.000 0.495 542 P HA -0.002 nan 4.420 nan 0.000 0.230 542 P C 1.096 178.392 177.300 -0.007 0.000 1.158 542 P CA 0.380 63.469 63.100 -0.019 0.000 0.769 542 P CB 0.342 32.035 31.700 -0.013 0.000 0.807 543 G N -0.039 108.755 108.800 -0.010 0.000 2.880 543 G HA2 -0.078 3.892 3.960 0.017 0.000 0.209 543 G HA3 -0.078 3.892 3.960 0.017 0.000 0.209 543 G C 1.318 176.251 174.900 0.056 0.000 1.157 543 G CA -0.054 45.056 45.100 0.017 0.000 0.779 543 G HN 0.194 nan 8.290 nan 0.000 0.539 544 L N 0.509 121.745 121.223 0.021 0.000 1.994 544 L HA 0.106 4.456 4.340 0.017 0.000 0.208 544 L C 2.625 179.569 176.870 0.123 0.000 1.071 544 L CA 1.530 56.408 54.840 0.063 0.000 0.745 544 L CB -0.507 41.536 42.059 -0.027 0.000 0.892 544 L HN 0.173 nan 8.230 nan 0.000 0.431 545 L N -0.448 120.794 121.223 0.032 0.000 1.989 545 L HA -0.156 4.194 4.340 0.017 0.000 0.211 545 L C -0.004 176.884 176.870 0.031 0.000 1.071 545 L CA 1.500 56.342 54.840 0.003 0.000 0.749 545 L CB -1.996 40.046 42.059 -0.028 0.000 0.890 545 L HN 0.254 nan 8.230 nan 0.000 0.431 546 P HA -0.234 nan 4.420 nan 0.000 0.215 546 P C 1.184 178.535 177.300 0.086 0.000 1.153 546 P CA 1.435 64.567 63.100 0.052 0.000 0.853 546 P CB -0.140 31.596 31.700 0.061 0.000 0.788 547 W N 0.338 121.617 121.300 -0.034 0.000 2.381 547 W HA -0.128 4.542 4.660 0.016 0.000 0.301 547 W C 1.937 178.442 176.519 -0.024 0.000 1.205 547 W CA 0.801 58.131 57.345 -0.025 0.000 1.285 547 W CB -1.001 28.445 29.460 -0.024 0.000 1.133 547 W HN -0.186 nan 8.180 nan 0.000 0.521 548 L N 1.537 122.748 121.223 -0.019 0.000 2.046 548 L HA 0.065 4.415 4.340 0.017 0.000 0.208 548 L C 2.419 179.118 176.870 -0.286 0.000 1.077 548 L CA 2.673 57.346 54.840 -0.279 0.000 0.747 548 L CB -1.482 40.556 42.059 -0.034 0.000 0.896 548 L HN 0.123 nan 8.230 nan 0.000 0.432 549 G N -0.959 107.744 108.800 -0.161 0.000 2.476 549 G HA2 -0.244 3.726 3.960 0.017 0.000 0.218 549 G HA3 -0.244 3.726 3.960 0.017 0.000 0.218 549 G C 1.522 176.321 174.900 -0.168 0.000 1.164 549 G CA 1.225 46.248 45.100 -0.128 0.000 0.768 549 G HN 0.342 nan 8.290 nan 0.000 0.560 550 V N 1.281 121.068 119.914 -0.213 0.000 2.548 550 V HA -0.019 4.111 4.120 0.017 0.000 0.249 550 V C 3.254 179.168 176.094 -0.300 0.000 1.055 550 V CA 1.785 63.959 62.300 -0.210 0.000 1.065 550 V CB -0.512 31.213 31.823 -0.163 0.000 0.681 550 V HN 0.489 nan 8.190 nan 0.000 0.462 551 A N -0.234 122.265 122.820 -0.535 0.000 1.930 551 A HA -0.110 4.220 4.320 0.017 0.000 0.217 551 A C 2.197 179.592 177.584 -0.316 0.000 1.175 551 A CA 1.515 53.213 52.037 -0.565 0.000 0.627 551 A CB -0.414 17.917 19.000 -1.115 0.000 0.815 551 A HN 0.491 nan 8.150 nan 0.000 0.443 552 L N -0.524 120.546 121.223 -0.255 0.000 2.005 552 L HA -0.192 4.158 4.340 0.017 0.000 0.207 552 L C 2.603 179.414 176.870 -0.098 0.000 1.072 552 L CA 1.606 56.366 54.840 -0.134 0.000 0.744 552 L CB -0.468 41.543 42.059 -0.081 0.000 0.895 552 L HN 0.318 nan 8.230 nan 0.000 0.433 553 K N 0.198 120.539 120.400 -0.098 0.000 2.063 553 K HA -0.191 4.139 4.320 0.017 0.000 0.208 553 K C 2.171 178.731 176.600 -0.067 0.000 1.048 553 K CA 1.537 57.784 56.287 -0.067 0.000 0.928 553 K CB -0.366 32.097 32.500 -0.061 0.000 0.713 553 K HN 0.303 nan 8.250 nan 0.000 0.442 554 A N 1.311 124.076 122.820 -0.091 0.000 1.978 554 A HA -0.099 4.231 4.320 0.017 0.000 0.220 554 A C 2.199 179.747 177.584 -0.061 0.000 1.170 554 A CA 1.908 53.900 52.037 -0.075 0.000 0.636 554 A CB -0.365 18.581 19.000 -0.090 0.000 0.810 554 A HN 0.356 nan 8.150 nan 0.000 0.448 555 A N -1.808 120.970 122.820 -0.069 0.000 2.267 555 A HA 0.307 4.637 4.320 0.017 0.000 0.213 555 A C 0.828 178.389 177.584 -0.039 0.000 1.192 555 A CA 0.107 52.112 52.037 -0.053 0.000 0.851 555 A CB 0.009 18.974 19.000 -0.059 0.000 0.881 555 A HN 0.370 nan 8.150 nan 0.000 0.494 556 R N -1.493 118.983 120.500 -0.039 0.000 3.152 556 R HA -0.165 4.185 4.340 0.017 0.000 0.252 556 R C -0.983 175.303 176.300 -0.023 0.000 0.930 556 R CA 0.348 56.432 56.100 -0.027 0.000 0.642 556 R CB -2.403 27.884 30.300 -0.022 0.000 1.205 556 R HN 0.389 nan 8.270 nan 0.000 0.452 557 L N 1.985 123.194 121.223 -0.024 0.000 2.292 557 L HA 0.428 4.778 4.340 0.017 0.000 0.284 557 L C -1.521 175.345 176.870 -0.005 0.000 1.065 557 L CA -1.556 53.274 54.840 -0.017 0.000 0.806 557 L CB 0.824 42.870 42.059 -0.022 0.000 1.175 557 L HN 0.074 nan 8.230 nan 0.000 0.431 558 P HA 0.231 nan 4.420 nan 0.000 0.270 558 P C -2.576 174.728 177.300 0.008 0.000 1.223 558 P CA -0.854 62.245 63.100 -0.002 0.000 0.785 558 P CB -0.246 31.455 31.700 0.002 0.000 0.923 559 P HA 0.057 nan 4.420 nan 0.000 0.272 559 P C -0.425 176.891 177.300 0.028 0.000 1.230 559 P CA 0.168 63.280 63.100 0.020 0.000 0.788 559 P CB 0.112 31.769 31.700 -0.072 0.000 0.949 560 E N -0.705 119.522 120.200 0.045 0.000 2.252 560 E HA -0.171 4.189 4.350 0.017 0.000 0.218 560 E C 0.044 176.631 176.600 -0.021 0.000 1.253 560 E CA 0.692 57.099 56.400 0.011 0.000 0.705 560 E CB -2.730 26.985 29.700 0.024 0.000 1.172 560 E HN 0.389 nan 8.360 nan 0.000 0.369 561 S N -1.244 114.433 115.700 -0.037 0.000 2.527 561 S HA 0.155 4.635 4.470 0.017 0.000 0.227 561 S C 0.495 175.005 174.600 -0.149 0.000 1.059 561 S CA -0.129 58.035 58.200 -0.060 0.000 0.919 561 S CB 0.510 63.691 63.200 -0.032 0.000 0.805 561 S HN 0.143 nan 8.310 nan 0.000 0.500 562 L N 2.066 123.174 121.223 -0.192 0.000 2.329 562 L HA 0.581 4.931 4.340 0.017 0.000 0.279 562 L C -0.867 175.714 176.870 -0.482 0.000 1.014 562 L CA -0.610 54.002 54.840 -0.380 0.000 0.814 562 L CB 1.683 43.499 42.059 -0.405 0.000 1.257 562 L HN -0.100 nan 8.230 nan 0.000 0.424 563 V N 3.820 123.292 119.914 -0.736 0.000 2.444 563 V HA 0.441 4.571 4.120 0.017 0.000 0.294 563 V C -0.496 175.194 176.094 -0.673 0.000 1.022 563 V CA -0.671 61.194 62.300 -0.725 0.000 0.850 563 V CB 1.272 32.255 31.823 -1.400 0.000 0.992 563 V HN 0.381 nan 8.190 nan 0.000 0.426 564 F N 2.870 122.724 119.950 -0.160 0.000 2.404 564 F HA 0.507 5.045 4.527 0.019 0.000 0.345 564 F C 0.505 176.284 175.800 -0.034 0.000 1.110 564 F CA -0.109 57.849 58.000 -0.070 0.000 1.130 564 F CB 1.283 40.273 39.000 -0.017 0.000 1.129 564 F HN 0.443 nan 8.300 nan 0.000 0.500 565 Q N 4.343 124.220 119.800 0.128 0.000 2.348 565 Q HA 0.586 4.936 4.340 0.017 0.000 0.265 565 Q C -1.297 174.808 176.000 0.175 0.000 0.998 565 Q CA -0.417 55.445 55.803 0.098 0.000 0.831 565 Q CB 1.050 29.751 28.738 -0.061 0.000 1.251 565 Q HN 0.657 nan 8.270 nan 0.000 0.456 566 I N 2.713 123.386 120.570 0.172 0.000 2.441 566 I HA 0.279 4.459 4.170 0.017 0.000 0.295 566 I C 0.330 176.549 176.117 0.170 0.000 0.994 566 I CA -0.790 60.612 61.300 0.169 0.000 1.144 566 I CB 1.959 40.045 38.000 0.143 0.000 1.314 566 I HN 0.643 nan 8.210 nan 0.000 0.445 567 S N 3.522 119.321 115.700 0.164 0.000 2.579 567 S HA 0.043 4.523 4.470 0.017 0.000 0.275 567 S C 1.037 175.712 174.600 0.126 0.000 1.345 567 S CA -0.283 58.002 58.200 0.142 0.000 1.031 567 S CB 1.275 64.541 63.200 0.111 0.000 0.892 567 S HN 0.829 nan 8.310 nan 0.000 0.529 568 E N 2.092 122.360 120.200 0.113 0.000 2.085 568 E HA -0.199 4.161 4.350 0.017 0.000 0.194 568 E C 2.116 178.744 176.600 0.047 0.000 0.994 568 E CA 1.349 57.798 56.400 0.081 0.000 0.801 568 E CB -0.639 29.077 29.700 0.027 0.000 0.743 568 E HN 0.871 nan 8.360 nan 0.000 0.453 569 A N 1.181 124.024 122.820 0.039 0.000 1.877 569 A HA -0.222 4.108 4.320 0.017 0.000 0.216 569 A C 1.864 179.478 177.584 0.050 0.000 1.186 569 A CA 1.941 53.990 52.037 0.022 0.000 0.620 569 A CB -0.548 18.464 19.000 0.020 0.000 0.822 569 A HN 0.302 nan 8.150 nan 0.000 0.443 570 D N -0.109 120.361 120.400 0.116 0.000 2.144 570 D HA 0.013 4.663 4.640 0.017 0.000 0.200 570 D C 2.227 178.657 176.300 0.217 0.000 0.978 570 D CA 1.367 55.505 54.000 0.230 0.000 0.833 570 D CB -0.445 40.492 40.800 0.228 0.000 0.961 570 D HN 0.411 nan 8.370 nan 0.000 0.470 571 A N 0.296 123.201 122.820 0.142 0.000 1.940 571 A HA -0.165 4.165 4.320 0.017 0.000 0.219 571 A C 2.316 179.943 177.584 0.072 0.000 1.176 571 A CA 2.053 54.163 52.037 0.121 0.000 0.631 571 A CB -0.745 18.326 19.000 0.117 0.000 0.814 571 A HN 0.232 nan 8.150 nan 0.000 0.446 572 T N -0.588 113.983 114.554 0.028 0.000 2.851 572 T HA -0.034 4.326 4.350 0.017 0.000 0.262 572 T C 2.207 176.845 174.700 -0.103 0.000 1.043 572 T CA 1.390 63.472 62.100 -0.029 0.000 1.140 572 T CB -0.194 68.652 68.868 -0.036 0.000 0.872 572 T HN 0.440 nan 8.240 nan 0.000 0.446 573 S N 0.526 116.123 115.700 -0.172 0.000 2.402 573 S HA -0.010 4.470 4.470 0.017 0.000 0.229 573 S C 0.289 174.508 174.600 -0.635 0.000 1.021 573 S CA 0.842 58.767 58.200 -0.457 0.000 0.974 573 S CB -0.203 62.579 63.200 -0.696 0.000 0.800 573 S HN 0.577 nan 8.310 nan 0.000 0.484 574 Y N 0.563 120.857 120.300 -0.011 0.000 2.516 574 Y HA 0.419 4.979 4.550 0.017 0.000 0.341 574 Y C 0.729 176.619 175.900 -0.017 0.000 0.912 574 Y CA -0.790 57.303 58.100 -0.012 0.000 1.167 574 Y CB -0.065 38.393 38.460 -0.003 0.000 1.195 574 Y HN 0.033 nan 8.280 nan 0.000 0.610 575 L N 0.760 121.998 121.223 0.025 0.000 2.012 575 L HA -0.178 4.173 4.340 0.017 0.000 0.210 575 L C 2.041 178.914 176.870 0.005 0.000 1.073 575 L CA 2.047 56.881 54.840 -0.010 0.000 0.748 575 L CB -0.167 41.821 42.059 -0.117 0.000 0.891 575 L HN 0.237 nan 8.230 nan 0.000 0.431 576 K N -1.014 119.387 120.400 0.001 0.000 2.057 576 K HA -0.223 4.107 4.320 0.017 0.000 0.207 576 K C 2.077 178.701 176.600 0.040 0.000 1.049 576 K CA 1.902 58.198 56.287 0.015 0.000 0.931 576 K CB -0.164 32.343 32.500 0.011 0.000 0.714 576 K HN 0.415 nan 8.250 nan 0.000 0.440 577 Q N 0.075 119.914 119.800 0.065 0.000 2.119 577 Q HA -0.060 4.290 4.340 0.017 0.000 0.201 577 Q C 1.975 178.002 176.000 0.046 0.000 0.972 577 Q CA 1.500 57.334 55.803 0.052 0.000 0.847 577 Q CB -0.135 28.637 28.738 0.057 0.000 0.903 577 Q HN 0.326 nan 8.270 nan 0.000 0.433 578 A N 1.076 123.939 122.820 0.072 0.000 1.930 578 A HA -0.201 4.130 4.320 0.017 0.000 0.217 578 A C 1.996 179.616 177.584 0.060 0.000 1.175 578 A CA 1.517 53.595 52.037 0.069 0.000 0.627 578 A CB -0.423 18.635 19.000 0.096 0.000 0.815 578 A HN 0.273 nan 8.150 nan 0.000 0.443 579 K N -0.249 120.188 120.400 0.063 0.000 2.009 579 K HA -0.244 4.086 4.320 0.017 0.000 0.210 579 K C 2.184 178.810 176.600 0.044 0.000 1.049 579 K CA 1.927 58.255 56.287 0.067 0.000 0.929 579 K CB -0.263 32.283 32.500 0.077 0.000 0.714 579 K HN 0.610 nan 8.250 nan 0.000 0.440 580 Q N 0.328 120.147 119.800 0.031 0.000 2.084 580 Q HA -0.164 4.186 4.340 0.017 0.000 0.202 580 Q C 2.195 178.196 176.000 0.001 0.000 0.978 580 Q CA 1.398 57.210 55.803 0.015 0.000 0.844 580 Q CB -0.157 28.587 28.738 0.011 0.000 0.898 580 Q HN 0.281 nan 8.270 nan 0.000 0.426 581 L N 0.806 122.028 121.223 -0.003 0.000 2.017 581 L HA -0.168 4.182 4.340 0.017 0.000 0.208 581 L C 2.432 179.288 176.870 -0.023 0.000 1.073 581 L CA 2.471 57.294 54.840 -0.028 0.000 0.745 581 L CB -0.984 41.052 42.059 -0.039 0.000 0.894 581 L HN 0.345 nan 8.230 nan 0.000 0.432 582 T N -3.624 110.935 114.554 0.008 0.000 2.867 582 T HA -0.203 4.157 4.350 0.017 0.000 0.268 582 T C 1.813 176.522 174.700 0.015 0.000 1.057 582 T CA 1.419 63.534 62.100 0.024 0.000 1.136 582 T CB -0.502 68.398 68.868 0.052 0.000 0.874 582 T HN 0.519 nan 8.240 nan 0.000 0.466 583 Q N 0.858 120.665 119.800 0.012 0.000 2.084 583 Q HA 0.056 4.406 4.340 0.017 0.000 0.202 583 Q C 2.742 178.732 176.000 -0.017 0.000 0.978 583 Q CA 1.408 57.213 55.803 0.003 0.000 0.844 583 Q CB -0.601 28.142 28.738 0.009 0.000 0.898 583 Q HN 0.724 nan 8.270 nan 0.000 0.426 584 G N 0.627 109.412 108.800 -0.026 0.000 2.408 584 G HA2 -0.204 3.766 3.960 0.017 0.000 0.217 584 G HA3 -0.204 3.766 3.960 0.017 0.000 0.217 584 G C 1.370 176.233 174.900 -0.061 0.000 1.150 584 G CA 0.394 45.467 45.100 -0.045 0.000 0.776 584 G HN 0.174 nan 8.290 nan 0.000 0.542 585 L N 0.649 121.842 121.223 -0.049 0.000 2.083 585 L HA -0.077 4.273 4.340 0.017 0.000 0.209 585 L C 3.390 180.246 176.870 -0.024 0.000 1.083 585 L CA 0.986 55.808 54.840 -0.030 0.000 0.752 585 L CB -0.372 41.696 42.059 0.015 0.000 0.899 585 L HN 0.308 nan 8.230 nan 0.000 0.433 586 A N -0.433 122.374 122.820 -0.023 0.000 1.902 586 A HA -0.196 4.134 4.320 0.017 0.000 0.217 586 A C 2.356 179.873 177.584 -0.112 0.000 1.181 586 A CA 2.267 54.288 52.037 -0.026 0.000 0.623 586 A CB -0.887 18.111 19.000 -0.004 0.000 0.818 586 A HN 0.377 nan 8.150 nan 0.000 0.443 587 T N 0.419 114.893 114.554 -0.133 0.000 2.759 587 T HA -0.073 4.287 4.350 0.017 0.000 0.269 587 T C 1.437 175.873 174.700 -0.440 0.000 1.042 587 T CA 1.368 63.338 62.100 -0.216 0.000 1.140 587 T CB -0.326 68.466 68.868 -0.126 0.000 0.864 587 T HN 0.363 nan 8.240 nan 0.000 0.455 588 L N 0.296 121.334 121.223 -0.309 0.000 2.627 588 L HA 0.179 4.529 4.340 0.017 0.000 0.233 588 L C 0.127 176.861 176.870 -0.227 0.000 1.144 588 L CA 0.177 54.847 54.840 -0.283 0.000 0.892 588 L CB -0.756 41.241 42.059 -0.105 0.000 1.039 588 L HN 0.497 nan 8.230 nan 0.000 0.442 589 H N -3.396 115.684 119.070 0.017 0.000 2.820 589 H HA -0.174 4.392 4.556 0.017 0.000 0.295 589 H C 0.223 175.567 175.328 0.027 0.000 1.187 589 H CA 0.104 56.162 56.048 0.016 0.000 1.144 589 H CB -2.309 27.457 29.762 0.007 0.000 1.354 589 H HN 0.368 nan 8.280 nan 0.000 0.395 590 C N 0.275 119.638 119.300 0.104 0.000 2.345 590 C HA 0.490 4.961 4.460 0.017 0.000 0.370 590 C C 0.945 175.995 174.990 0.099 0.000 1.209 590 C CA -0.619 58.472 59.018 0.121 0.000 2.133 590 C CB 1.743 29.635 27.740 0.254 0.000 2.293 590 C HN 0.549 nan 8.230 nan 0.000 0.544 591 Q N 0.038 119.878 119.800 0.066 0.000 2.333 591 Q HA 0.789 5.139 4.340 0.017 0.000 0.266 591 Q C -0.715 175.345 176.000 0.099 0.000 1.053 591 Q CA -0.518 55.327 55.803 0.070 0.000 0.890 591 Q CB 1.964 30.744 28.738 0.070 0.000 1.337 591 Q HN 0.888 nan 8.270 nan 0.000 0.474 592 A N -0.080 122.815 122.820 0.124 0.000 2.556 592 A HA 0.911 5.241 4.320 0.017 0.000 0.294 592 A C -1.803 175.889 177.584 0.180 0.000 1.091 592 A CA -0.326 51.796 52.037 0.141 0.000 0.704 592 A CB 1.832 20.918 19.000 0.143 0.000 1.300 592 A HN 0.646 nan 8.150 nan 0.000 0.406 593 A N 0.801 123.718 122.820 0.162 0.000 2.515 593 A HA 0.728 5.059 4.320 0.017 0.000 0.298 593 A C -1.236 176.440 177.584 0.154 0.000 1.059 593 A CA -0.433 51.721 52.037 0.196 0.000 0.698 593 A CB 0.941 20.077 19.000 0.227 0.000 1.289 593 A HN 0.700 nan 8.150 nan 0.000 0.404 594 I N 2.348 123.000 120.570 0.137 0.000 2.354 594 I HA 0.446 4.626 4.170 0.017 0.000 0.292 594 I C 0.782 176.996 176.117 0.161 0.000 0.989 594 I CA -0.091 61.301 61.300 0.154 0.000 1.188 594 I CB 1.065 39.173 38.000 0.180 0.000 1.342 594 I HN 0.779 nan 8.210 nan 0.000 0.457 595 S N 4.482 120.285 115.700 0.173 0.000 2.747 595 S HA 0.484 4.964 4.470 0.017 0.000 0.300 595 S C -0.018 174.690 174.600 0.179 0.000 1.121 595 S CA -0.555 57.747 58.200 0.170 0.000 0.995 595 S CB 1.704 65.010 63.200 0.177 0.000 1.113 595 S HN 0.598 nan 8.310 nan 0.000 0.547 596 Q N -0.835 119.062 119.800 0.161 0.000 2.461 596 Q HA -0.209 4.141 4.340 0.017 0.000 0.273 596 Q C -0.780 175.311 176.000 0.152 0.000 1.163 596 Q CA 0.564 56.444 55.803 0.129 0.000 0.929 596 Q CB -1.853 26.934 28.738 0.082 0.000 1.334 596 Q HN 0.627 nan 8.270 nan 0.000 0.499 597 F N -0.008 119.959 119.950 0.028 0.000 2.471 597 F HA 0.413 4.951 4.527 0.017 0.000 0.353 597 F C 1.466 177.269 175.800 0.006 0.000 1.113 597 F CA 1.696 59.680 58.000 -0.025 0.000 1.262 597 F CB 0.977 39.918 39.000 -0.098 0.000 1.146 597 F HN 0.180 nan 8.300 nan 0.000 0.578 598 G N 2.710 111.077 108.800 -0.722 0.000 2.192 598 G HA2 -0.244 3.726 3.960 0.017 0.000 0.193 598 G HA3 -0.244 3.726 3.960 0.017 0.000 0.193 598 G C 0.469 175.369 174.900 -0.000 0.000 0.999 598 G CA 0.004 44.836 45.100 -0.446 0.000 0.659 598 G HN 0.833 nan 8.290 nan 0.000 0.503 599 C N 1.595 120.850 119.300 -0.075 0.000 2.791 599 C HA 0.509 4.979 4.460 0.017 0.000 0.288 599 C C 2.135 177.079 174.990 -0.077 0.000 1.271 599 C CA 0.732 59.730 59.018 -0.034 0.000 1.726 599 C CB -0.688 27.024 27.740 -0.047 0.000 2.145 599 C HN 0.882 nan 8.230 nan 0.000 0.572 600 S N 0.848 116.469 115.700 -0.132 0.000 2.617 600 S HA 0.236 4.716 4.470 0.017 0.000 0.259 600 S C 1.038 175.593 174.600 -0.074 0.000 1.301 600 S CA -0.408 57.731 58.200 -0.102 0.000 0.984 600 S CB 0.336 63.466 63.200 -0.117 0.000 0.954 600 S HN 0.391 nan 8.310 nan 0.000 0.572 601 L N 0.207 121.403 121.223 -0.045 0.000 2.017 601 L HA -0.024 4.326 4.340 0.017 0.000 0.208 601 L C 0.094 176.964 176.870 0.001 0.000 1.073 601 L CA 1.477 56.306 54.840 -0.017 0.000 0.745 601 L CB -0.446 41.607 42.059 -0.011 0.000 0.894 601 L HN 0.685 nan 8.230 nan 0.000 0.432 602 N N -0.406 118.293 118.700 -0.001 0.000 2.791 602 N HA 0.196 4.946 4.740 0.017 0.000 0.265 602 N C -2.076 173.450 175.510 0.027 0.000 1.580 602 N CA -0.911 52.167 53.050 0.047 0.000 0.809 602 N CB 1.210 39.736 38.487 0.064 0.000 1.178 602 N HN 0.106 nan 8.380 nan 0.000 0.499 603 P HA -0.019 nan 4.420 nan 0.000 0.220 603 P C 1.068 178.271 177.300 -0.160 0.000 1.148 603 P CA 0.858 63.738 63.100 -0.366 0.000 0.803 603 P CB 0.089 31.200 31.700 -0.983 0.000 0.782 604 F N -0.157 119.869 119.950 0.126 0.000 2.558 604 F HA -0.001 4.537 4.527 0.017 0.000 0.298 604 F C 2.015 177.904 175.800 0.149 0.000 1.119 604 F CA 0.865 58.997 58.000 0.220 0.000 1.451 604 F CB -1.110 37.988 39.000 0.164 0.000 1.091 604 F HN -0.034 nan 8.300 nan 0.000 0.563 605 N N 0.284 119.131 118.700 0.244 0.000 2.120 605 N HA -0.190 4.560 4.740 0.017 0.000 0.188 605 N C 2.121 177.776 175.510 0.241 0.000 1.024 605 N CA 0.844 54.013 53.050 0.199 0.000 0.852 605 N CB -0.243 38.340 38.487 0.161 0.000 1.003 605 N HN 0.257 nan 8.380 nan 0.000 0.424 606 A N 1.532 124.480 122.820 0.214 0.000 1.978 606 A HA -0.112 4.218 4.320 0.017 0.000 0.220 606 A C 2.049 179.780 177.584 0.246 0.000 1.170 606 A CA 1.059 53.240 52.037 0.240 0.000 0.636 606 A CB -0.687 18.404 19.000 0.152 0.000 0.810 606 A HN 0.217 nan 8.150 nan 0.000 0.448 607 L N -1.094 120.247 121.223 0.195 0.000 2.362 607 L HA -0.132 4.218 4.340 0.017 0.000 0.219 607 L C 2.041 178.955 176.870 0.073 0.000 1.134 607 L CA 1.133 56.055 54.840 0.137 0.000 0.807 607 L CB -0.466 41.675 42.059 0.137 0.000 0.927 607 L HN 0.362 nan 8.230 nan 0.000 0.447 608 K N -0.862 119.545 120.400 0.012 0.000 2.442 608 K HA -0.081 4.249 4.320 0.017 0.000 0.198 608 K C 1.430 177.832 176.600 -0.330 0.000 1.042 608 K CA 0.719 56.888 56.287 -0.197 0.000 0.958 608 K CB 0.011 32.303 32.500 -0.345 0.000 0.766 608 K HN 0.462 nan 8.250 nan 0.000 0.474 609 H N -1.065 118.038 119.070 0.055 0.000 3.017 609 H HA 0.227 4.793 4.556 0.017 0.000 0.255 609 H C 0.359 175.713 175.328 0.043 0.000 0.990 609 H CA 0.016 56.091 56.048 0.045 0.000 1.205 609 H CB 0.786 30.575 29.762 0.045 0.000 1.460 609 H HN -0.017 nan 8.280 nan 0.000 0.478 610 L N 1.108 122.421 121.223 0.151 0.000 2.334 610 L HA 0.373 4.724 4.340 0.017 0.000 0.270 610 L C 0.035 176.948 176.870 0.071 0.000 1.018 610 L CA -0.641 54.266 54.840 0.111 0.000 0.811 610 L CB 1.932 44.061 42.059 0.117 0.000 1.271 610 L HN -0.153 nan 8.230 nan 0.000 0.443 611 T N 1.811 116.401 114.554 0.060 0.000 2.853 611 T HA 0.448 4.808 4.350 0.017 0.000 0.317 611 T C -0.664 174.065 174.700 0.050 0.000 1.059 611 T CA -0.290 61.835 62.100 0.043 0.000 0.954 611 T CB 0.851 69.740 68.868 0.034 0.000 0.994 611 T HN 0.313 nan 8.240 nan 0.000 0.479 612 V N 4.089 124.026 119.914 0.039 0.000 2.711 612 V HA 0.370 4.500 4.120 0.017 0.000 0.304 612 V C -0.623 175.473 176.094 0.004 0.000 1.097 612 V CA -0.567 61.763 62.300 0.050 0.000 0.906 612 V CB 2.313 34.175 31.823 0.065 0.000 1.015 612 V HN 0.685 nan 8.190 nan 0.000 0.427 613 Q N 4.769 124.562 119.800 -0.010 0.000 2.396 613 Q HA 0.453 4.803 4.340 0.017 0.000 0.220 613 Q C -0.592 175.217 176.000 -0.318 0.000 0.900 613 Q CA 1.026 56.705 55.803 -0.208 0.000 0.925 613 Q CB 0.542 29.068 28.738 -0.354 0.000 1.065 613 Q HN 0.727 nan 8.270 nan 0.000 0.535 614 F N 0.087 120.039 119.950 0.004 0.000 2.508 614 F HA 0.513 5.050 4.527 0.018 0.000 0.325 614 F C -0.303 175.483 175.800 -0.024 0.000 1.090 614 F CA -1.193 56.822 58.000 0.024 0.000 0.945 614 F CB 1.630 40.690 39.000 0.101 0.000 1.156 614 F HN -0.198 nan 8.300 nan 0.000 0.463 615 I N 2.609 123.244 120.570 0.108 0.000 2.478 615 I HA 0.264 4.444 4.170 0.017 0.000 0.287 615 I C -0.650 175.453 176.117 -0.022 0.000 1.042 615 I CA -0.789 60.460 61.300 -0.086 0.000 1.067 615 I CB 1.851 39.576 38.000 -0.458 0.000 1.233 615 I HN 0.581 nan 8.210 nan 0.000 0.431 616 K N 7.251 127.672 120.400 0.035 0.000 2.293 616 K HA 0.584 4.915 4.320 0.017 0.000 0.267 616 K C -0.534 176.130 176.600 0.107 0.000 1.010 616 K CA -0.517 55.806 56.287 0.061 0.000 0.875 616 K CB 1.201 33.731 32.500 0.050 0.000 1.106 616 K HN 0.500 nan 8.250 nan 0.000 0.450 617 I N 2.722 123.348 120.570 0.094 0.000 2.638 617 I HA -0.022 4.158 4.170 0.017 0.000 0.286 617 I C 0.565 176.788 176.117 0.176 0.000 1.088 617 I CA -0.283 61.096 61.300 0.131 0.000 1.397 617 I CB 0.745 38.755 38.000 0.017 0.000 1.414 617 I HN 0.702 nan 8.210 nan 0.000 0.566 618 D N 3.398 123.958 120.400 0.266 0.000 2.443 618 D HA 0.050 4.700 4.640 0.017 0.000 0.239 618 D C 1.307 177.654 176.300 0.078 0.000 1.136 618 D CA 0.494 54.596 54.000 0.169 0.000 0.879 618 D CB 1.284 42.191 40.800 0.177 0.000 1.195 618 D HN 0.651 nan 8.370 nan 0.000 0.443 619 G N 1.425 110.062 108.800 -0.271 0.000 2.470 619 G HA2 -0.265 3.705 3.960 0.017 0.000 0.220 619 G HA3 -0.265 3.705 3.960 0.017 0.000 0.220 619 G C 1.521 176.201 174.900 -0.366 0.000 1.121 619 G CA 0.949 45.703 45.100 -0.576 0.000 0.766 619 G HN 0.558 nan 8.290 nan 0.000 0.553 620 S N 0.361 115.872 115.700 -0.315 0.000 2.419 620 S HA -0.077 4.403 4.470 0.017 0.000 0.235 620 S C 1.901 176.334 174.600 -0.279 0.000 1.019 620 S CA 0.872 58.880 58.200 -0.319 0.000 0.982 620 S CB -0.544 62.410 63.200 -0.410 0.000 0.789 620 S HN 0.239 nan 8.310 nan 0.000 0.490 621 F N 1.934 121.833 119.950 -0.085 0.000 2.604 621 F HA 0.150 4.687 4.527 0.016 0.000 0.298 621 F C 1.973 177.762 175.800 -0.019 0.000 1.131 621 F CA 0.596 58.575 58.000 -0.035 0.000 1.457 621 F CB -0.019 38.976 39.000 -0.008 0.000 1.095 621 F HN 0.269 nan 8.300 nan 0.000 0.574 622 V N -2.981 117.001 119.914 0.114 0.000 3.376 622 V HA 0.243 4.373 4.120 0.017 0.000 0.313 622 V C 0.312 176.434 176.094 0.047 0.000 1.393 622 V CA -0.247 62.106 62.300 0.089 0.000 1.125 622 V CB -0.747 31.138 31.823 0.103 0.000 1.037 622 V HN -0.057 nan 8.190 nan 0.000 0.440 623 Q N 0.739 120.543 119.800 0.006 0.000 2.230 623 Q HA 0.323 4.673 4.340 0.017 0.000 0.248 623 Q C -0.062 175.938 176.000 -0.001 0.000 0.915 623 Q CA -0.049 55.752 55.803 -0.004 0.000 0.900 623 Q CB 0.952 29.665 28.738 -0.041 0.000 1.229 623 Q HN 0.570 nan 8.270 nan 0.000 0.439 624 D N 1.262 121.666 120.400 0.005 0.000 2.699 624 D HA -0.190 4.461 4.640 0.017 0.000 0.239 624 D C 0.278 176.586 176.300 0.015 0.000 1.136 624 D CA 0.495 54.498 54.000 0.005 0.000 0.668 624 D CB -1.144 39.652 40.800 -0.007 0.000 1.060 624 D HN 0.528 nan 8.370 nan 0.000 0.429 625 L N -0.089 121.147 121.223 0.023 0.000 2.599 625 L HA -0.044 4.306 4.340 0.017 0.000 0.230 625 L C 1.916 178.801 176.870 0.025 0.000 1.141 625 L CA 0.636 55.494 54.840 0.031 0.000 0.877 625 L CB -0.308 41.773 42.059 0.037 0.000 1.009 625 L HN 0.196 nan 8.230 nan 0.000 0.447 626 N N -0.968 117.743 118.700 0.018 0.000 2.409 626 N HA -0.123 4.627 4.740 0.017 0.000 0.179 626 N C 0.429 175.948 175.510 0.016 0.000 1.032 626 N CA 0.263 53.323 53.050 0.016 0.000 0.898 626 N CB -0.060 38.435 38.487 0.013 0.000 0.971 626 N HN 0.358 nan 8.380 nan 0.000 0.441 627 Q N 0.461 120.271 119.800 0.016 0.000 2.288 627 Q HA 0.169 4.519 4.340 0.017 0.000 0.258 627 Q C 0.584 176.597 176.000 0.021 0.000 0.957 627 Q CA -0.334 55.478 55.803 0.015 0.000 0.919 627 Q CB 2.450 31.195 28.738 0.011 0.000 1.185 627 Q HN 0.042 nan 8.270 nan 0.000 0.408 628 V N 3.359 123.285 119.914 0.020 0.000 2.594 628 V HA -0.238 3.892 4.120 0.017 0.000 0.253 628 V C 1.926 178.036 176.094 0.027 0.000 1.069 628 V CA 1.914 64.228 62.300 0.023 0.000 1.082 628 V CB -0.146 31.689 31.823 0.019 0.000 0.680 628 V HN 0.843 nan 8.190 nan 0.000 0.469 629 E N 0.130 120.345 120.200 0.025 0.000 2.077 629 E HA -0.236 4.124 4.350 0.017 0.000 0.193 629 E C 1.918 178.543 176.600 0.042 0.000 0.989 629 E CA 1.834 58.252 56.400 0.029 0.000 0.800 629 E CB -0.144 29.569 29.700 0.021 0.000 0.746 629 E HN 0.795 nan 8.360 nan 0.000 0.452 630 N N -0.036 118.689 118.700 0.041 0.000 2.270 630 N HA -0.142 4.608 4.740 0.017 0.000 0.181 630 N C 1.956 177.512 175.510 0.076 0.000 1.016 630 N CA 0.654 53.740 53.050 0.061 0.000 0.870 630 N CB 0.026 38.537 38.487 0.041 0.000 0.979 630 N HN 0.166 nan 8.380 nan 0.000 0.431 631 Q N 0.925 120.759 119.800 0.056 0.000 2.050 631 Q HA -0.159 4.191 4.340 0.017 0.000 0.202 631 Q C 1.611 177.642 176.000 0.052 0.000 0.980 631 Q CA 1.241 57.076 55.803 0.054 0.000 0.840 631 Q CB 0.026 28.789 28.738 0.041 0.000 0.898 631 Q HN 0.456 nan 8.270 nan 0.000 0.424 632 E N 0.394 120.622 120.200 0.047 0.000 2.072 632 E HA -0.165 4.195 4.350 0.017 0.000 0.191 632 E C 2.005 178.636 176.600 0.051 0.000 0.985 632 E CA 0.856 57.280 56.400 0.040 0.000 0.801 632 E CB -0.081 29.640 29.700 0.034 0.000 0.750 632 E HN 0.353 nan 8.360 nan 0.000 0.452 633 I N 0.840 121.458 120.570 0.079 0.000 2.163 633 I HA -0.269 3.911 4.170 0.017 0.000 0.243 633 I C 2.495 178.673 176.117 0.101 0.000 1.085 633 I CA 0.654 62.025 61.300 0.117 0.000 1.347 633 I CB -0.151 37.961 38.000 0.188 0.000 1.044 633 I HN 0.153 nan 8.210 nan 0.000 0.408 634 L N 0.937 122.226 121.223 0.109 0.000 2.017 634 L HA -0.196 4.154 4.340 0.017 0.000 0.208 634 L C 2.394 179.258 176.870 -0.009 0.000 1.073 634 L CA 1.902 56.773 54.840 0.052 0.000 0.745 634 L CB -0.628 41.487 42.059 0.092 0.000 0.894 634 L HN 0.049 nan 8.230 nan 0.000 0.432 635 K N -0.623 119.782 120.400 0.009 0.000 2.057 635 K HA -0.109 4.222 4.320 0.017 0.000 0.207 635 K C 1.983 178.563 176.600 -0.035 0.000 1.049 635 K CA 1.278 57.557 56.287 -0.013 0.000 0.931 635 K CB -0.714 31.790 32.500 0.006 0.000 0.714 635 K HN 0.570 nan 8.250 nan 0.000 0.440 636 G N 1.473 110.265 108.800 -0.015 0.000 2.422 636 G HA2 -0.235 3.735 3.960 0.017 0.000 0.218 636 G HA3 -0.235 3.735 3.960 0.017 0.000 0.218 636 G C 1.430 176.315 174.900 -0.024 0.000 1.146 636 G CA 0.417 45.505 45.100 -0.021 0.000 0.769 636 G HN 0.134 nan 8.290 nan 0.000 0.547 637 L N 0.819 122.031 121.223 -0.019 0.000 2.005 637 L HA 0.091 4.441 4.340 0.017 0.000 0.207 637 L C 2.720 179.580 176.870 -0.016 0.000 1.072 637 L CA 1.364 56.216 54.840 0.021 0.000 0.744 637 L CB -0.498 41.467 42.059 -0.158 0.000 0.895 637 L HN 0.255 nan 8.230 nan 0.000 0.433 638 I N -0.343 120.145 120.570 -0.138 0.000 2.208 638 I HA -0.342 3.838 4.170 0.017 0.000 0.245 638 I C 2.574 178.429 176.117 -0.437 0.000 1.097 638 I CA 1.323 62.436 61.300 -0.312 0.000 1.363 638 I CB -0.683 37.150 38.000 -0.279 0.000 1.051 638 I HN 0.383 nan 8.210 nan 0.000 0.413 639 A N 0.244 122.927 122.820 -0.229 0.000 1.902 639 A HA -0.258 4.072 4.320 0.017 0.000 0.217 639 A C 2.218 179.735 177.584 -0.111 0.000 1.181 639 A CA 2.043 53.986 52.037 -0.156 0.000 0.623 639 A CB -0.498 18.455 19.000 -0.080 0.000 0.818 639 A HN 0.408 nan 8.150 nan 0.000 0.443 640 E N 0.145 120.283 120.200 -0.104 0.000 2.107 640 E HA -0.062 4.298 4.350 0.017 0.000 0.191 640 E C 1.813 178.411 176.600 -0.002 0.000 0.982 640 E CA 0.904 57.206 56.400 -0.163 0.000 0.809 640 E CB -0.414 29.018 29.700 -0.446 0.000 0.756 640 E HN 0.593 nan 8.360 nan 0.000 0.459 641 L N -0.274 121.037 121.223 0.147 0.000 2.042 641 L HA -0.222 4.128 4.340 0.017 0.000 0.210 641 L C 2.400 179.361 176.870 0.153 0.000 1.076 641 L CA 1.837 56.778 54.840 0.169 0.000 0.749 641 L CB -0.560 41.493 42.059 -0.009 0.000 0.893 641 L HN 0.359 nan 8.230 nan 0.000 0.432 642 H N -1.356 117.717 119.070 0.005 0.000 2.389 642 H HA -0.189 4.377 4.556 0.017 0.000 0.299 642 H C 2.146 177.457 175.328 -0.028 0.000 1.081 642 H CA 0.844 56.878 56.048 -0.024 0.000 1.345 642 H CB 0.244 29.984 29.762 -0.037 0.000 1.393 642 H HN 0.229 nan 8.280 nan 0.000 0.520 643 E N 1.015 121.266 120.200 0.085 0.000 2.204 643 E HA -0.146 4.214 4.350 0.017 0.000 0.195 643 E C 1.495 178.104 176.600 0.015 0.000 0.990 643 E CA 0.929 57.340 56.400 0.019 0.000 0.821 643 E CB 0.109 29.789 29.700 -0.033 0.000 0.750 643 E HN 0.393 nan 8.360 nan 0.000 0.477 644 Q N -0.209 119.617 119.800 0.043 0.000 2.320 644 Q HA 0.099 4.449 4.340 0.017 0.000 0.201 644 Q C -0.119 175.901 176.000 0.034 0.000 0.910 644 Q CA 0.197 56.030 55.803 0.050 0.000 0.946 644 Q CB 0.499 29.307 28.738 0.117 0.000 1.062 644 Q HN 0.374 nan 8.270 nan 0.000 0.503 645 Q N 0.288 120.105 119.800 0.029 0.000 2.494 645 Q HA -0.151 4.199 4.340 0.017 0.000 0.272 645 Q C -0.678 175.305 176.000 -0.028 0.000 1.145 645 Q CA 0.776 56.574 55.803 -0.010 0.000 0.943 645 Q CB -0.614 28.108 28.738 -0.027 0.000 1.338 645 Q HN 0.063 nan 8.270 nan 0.000 0.492 646 K N 0.623 121.030 120.400 0.012 0.000 2.159 646 K HA 0.425 4.755 4.320 0.017 0.000 0.266 646 K C 0.004 176.619 176.600 0.024 0.000 0.975 646 K CA -0.615 55.658 56.287 -0.023 0.000 0.865 646 K CB 0.948 33.425 32.500 -0.038 0.000 1.087 646 K HN 0.159 nan 8.250 nan 0.000 0.446 647 L N 2.360 123.552 121.223 -0.051 0.000 2.361 647 L HA 0.089 4.439 4.340 0.017 0.000 0.278 647 L C 0.685 177.683 176.870 0.214 0.000 1.113 647 L CA -0.246 54.633 54.840 0.065 0.000 0.849 647 L CB 0.326 42.395 42.059 0.017 0.000 1.155 647 L HN 0.605 nan 8.230 nan 0.000 0.452 648 S N 4.229 120.108 115.700 0.298 0.000 2.545 648 S HA 0.675 5.155 4.470 0.017 0.000 0.275 648 S C -0.385 174.387 174.600 0.287 0.000 1.299 648 S CA -0.743 57.594 58.200 0.228 0.000 1.048 648 S CB 1.122 64.429 63.200 0.178 0.000 0.938 648 S HN 0.433 nan 8.310 nan 0.000 0.496 649 I N 2.583 123.263 120.570 0.184 0.000 2.436 649 I HA 0.381 4.561 4.170 0.017 0.000 0.289 649 I C -1.051 175.120 176.117 0.091 0.000 1.010 649 I CA -1.049 60.340 61.300 0.148 0.000 1.098 649 I CB 2.077 40.082 38.000 0.008 0.000 1.266 649 I HN 0.402 nan 8.210 nan 0.000 0.434 650 V N 8.251 128.224 119.914 0.100 0.000 2.357 650 V HA 0.435 4.565 4.120 0.017 0.000 0.284 650 V C -2.069 174.089 176.094 0.107 0.000 1.018 650 V CA -1.323 61.034 62.300 0.095 0.000 0.841 650 V CB 1.448 33.325 31.823 0.090 0.000 0.991 650 V HN 0.577 nan 8.190 nan 0.000 0.437 651 P HA 0.533 nan 4.420 nan 0.000 0.314 651 P C 0.095 177.582 177.300 0.312 0.000 1.306 651 P CA -0.796 62.417 63.100 0.189 0.000 0.782 651 P CB 0.949 32.812 31.700 0.271 0.000 1.337 652 F N -3.908 115.999 119.950 -0.071 0.000 3.057 652 F HA -0.182 4.356 4.527 0.018 0.000 0.287 652 F C 0.237 176.013 175.800 -0.040 0.000 0.834 652 F CA -0.131 57.814 58.000 -0.092 0.000 1.147 652 F CB -2.149 36.816 39.000 -0.057 0.000 1.245 652 F HN -0.104 nan 8.300 nan 0.000 0.509 653 V N 1.349 121.315 119.914 0.087 0.000 2.421 653 V HA -0.005 4.125 4.120 0.017 0.000 0.271 653 V C 1.026 177.179 176.094 0.098 0.000 1.031 653 V CA 0.741 63.089 62.300 0.080 0.000 1.032 653 V CB 1.041 32.916 31.823 0.088 0.000 1.009 653 V HN 0.324 nan 8.190 nan 0.000 0.477 654 E N 2.620 122.866 120.200 0.078 0.000 2.630 654 E HA 0.187 4.547 4.350 0.017 0.000 0.218 654 E C 0.193 176.830 176.600 0.062 0.000 0.977 654 E CA 0.055 56.553 56.400 0.162 0.000 1.038 654 E CB 1.087 30.886 29.700 0.165 0.000 1.051 654 E HN 0.766 nan 8.360 nan 0.000 0.487 655 S N -1.204 114.314 115.700 -0.303 0.000 2.550 655 S HA 0.597 5.077 4.470 0.017 0.000 0.270 655 S C 0.651 174.721 174.600 -0.884 0.000 1.145 655 S CA -0.389 57.488 58.200 -0.539 0.000 0.852 655 S CB 1.686 64.781 63.200 -0.175 0.000 1.119 655 S HN -0.016 nan 8.310 nan 0.000 0.465 656 A N 2.068 124.416 122.820 -0.787 0.000 1.933 656 A HA -0.013 4.317 4.320 0.017 0.000 0.218 656 A C 2.364 179.829 177.584 -0.198 0.000 1.175 656 A CA 2.236 54.018 52.037 -0.425 0.000 0.628 656 A CB -1.561 17.372 19.000 -0.111 0.000 0.814 656 A HN 1.652 nan 8.150 nan 0.000 0.444 657 S N -0.407 115.209 115.700 -0.140 0.000 2.382 657 S HA -0.128 4.352 4.470 0.017 0.000 0.228 657 S C 1.757 176.329 174.600 -0.047 0.000 1.027 657 S CA 1.554 59.715 58.200 -0.064 0.000 0.991 657 S CB -0.875 62.302 63.200 -0.037 0.000 0.823 657 S HN 0.248 nan 8.310 nan 0.000 0.469 658 V N 1.923 121.791 119.914 -0.077 0.000 2.379 658 V HA -0.032 4.098 4.120 0.017 0.000 0.245 658 V C 2.482 178.573 176.094 -0.004 0.000 1.044 658 V CA 1.638 63.921 62.300 -0.028 0.000 1.036 658 V CB -0.841 30.970 31.823 -0.021 0.000 0.664 658 V HN 0.520 nan 8.190 nan 0.000 0.453 659 L N 0.325 121.514 121.223 -0.056 0.000 1.990 659 L HA -0.247 4.103 4.340 0.017 0.000 0.213 659 L C 2.528 179.458 176.870 0.100 0.000 1.072 659 L CA 2.193 57.050 54.840 0.029 0.000 0.755 659 L CB -0.490 41.569 42.059 -0.001 0.000 0.889 659 L HN 0.336 nan 8.230 nan 0.000 0.432 660 A N -1.322 121.526 122.820 0.046 0.000 1.933 660 A HA -0.194 4.136 4.320 0.017 0.000 0.218 660 A C 2.209 179.873 177.584 0.133 0.000 1.175 660 A CA 2.167 54.249 52.037 0.074 0.000 0.628 660 A CB -1.005 17.998 19.000 0.005 0.000 0.814 660 A HN 0.523 nan 8.150 nan 0.000 0.444 661 T N 0.477 115.086 114.554 0.090 0.000 2.746 661 T HA -0.089 4.271 4.350 0.017 0.000 0.267 661 T C 1.789 176.561 174.700 0.120 0.000 1.039 661 T CA 1.498 63.654 62.100 0.093 0.000 1.142 661 T CB -0.355 68.550 68.868 0.061 0.000 0.866 661 T HN 0.369 nan 8.240 nan 0.000 0.444 662 L N -1.146 120.154 121.223 0.127 0.000 2.093 662 L HA -0.021 4.329 4.340 0.017 0.000 0.208 662 L C 2.385 179.344 176.870 0.149 0.000 1.085 662 L CA 1.161 56.072 54.840 0.118 0.000 0.755 662 L CB -0.372 41.754 42.059 0.113 0.000 0.904 662 L HN 0.367 nan 8.230 nan 0.000 0.435 663 W N 0.533 121.852 121.300 0.031 0.000 2.358 663 W HA -0.205 4.464 4.660 0.015 0.000 0.303 663 W C 2.680 179.217 176.519 0.029 0.000 1.208 663 W CA 1.066 58.429 57.345 0.031 0.000 1.274 663 W CB 0.179 29.657 29.460 0.029 0.000 1.138 663 W HN 0.107 nan 8.180 nan 0.000 0.515 664 Q N -0.425 119.605 119.800 0.384 0.000 2.230 664 Q HA -0.040 4.310 4.340 0.017 0.000 0.202 664 Q C 2.186 178.253 176.000 0.111 0.000 0.963 664 Q CA 1.462 57.424 55.803 0.265 0.000 0.866 664 Q CB -0.987 27.876 28.738 0.208 0.000 0.931 664 Q HN 0.398 nan 8.270 nan 0.000 0.452 665 A N -0.034 122.833 122.820 0.079 0.000 2.168 665 A HA 0.248 4.579 4.320 0.017 0.000 0.215 665 A C 1.531 179.112 177.584 -0.005 0.000 1.152 665 A CA 1.207 53.261 52.037 0.030 0.000 0.716 665 A CB -0.238 18.778 19.000 0.026 0.000 0.794 665 A HN 0.437 nan 8.150 nan 0.000 0.465 666 G N -2.152 106.624 108.800 -0.039 0.000 2.141 666 G HA2 0.135 4.105 3.960 0.017 0.000 0.231 666 G HA3 0.135 4.105 3.960 0.017 0.000 0.231 666 G C 0.438 175.355 174.900 0.030 0.000 0.984 666 G CA 0.198 45.263 45.100 -0.060 0.000 0.660 666 G HN 1.629 nan 8.290 nan 0.000 0.525 667 A N 0.470 123.288 122.820 -0.004 0.000 2.587 667 A HA 0.492 4.822 4.320 0.017 0.000 0.235 667 A C 1.778 179.346 177.584 -0.027 0.000 1.044 667 A CA 1.783 53.848 52.037 0.045 0.000 0.754 667 A CB 0.108 19.131 19.000 0.039 0.000 0.968 667 A HN 1.525 nan 8.150 nan 0.000 0.509 668 T N -0.010 114.564 114.554 0.032 0.000 3.014 668 T HA 0.172 4.532 4.350 0.017 0.000 0.263 668 T C 0.187 174.648 174.700 -0.398 0.000 1.078 668 T CA 1.111 63.085 62.100 -0.210 0.000 1.135 668 T CB -0.272 68.466 68.868 -0.216 0.000 0.895 668 T HN 0.556 nan 8.240 nan 0.000 0.480 669 Y N 0.663 120.993 120.300 0.050 0.000 2.562 669 Y HA 0.672 5.231 4.550 0.016 0.000 0.345 669 Y C -0.389 175.531 175.900 0.033 0.000 1.045 669 Y CA -1.957 56.171 58.100 0.046 0.000 1.028 669 Y CB 1.782 40.266 38.460 0.040 0.000 1.297 669 Y HN 0.167 nan 8.280 nan 0.000 0.463 670 I N -0.518 120.170 120.570 0.196 0.000 3.042 670 I HA 0.793 4.973 4.170 0.017 0.000 0.310 670 I C -1.475 174.678 176.117 0.060 0.000 1.117 670 I CA -1.034 60.340 61.300 0.122 0.000 1.003 670 I CB 2.758 40.835 38.000 0.128 0.000 1.228 670 I HN 0.652 nan 8.210 nan 0.000 0.443 671 Q N 1.680 121.496 119.800 0.028 0.000 2.435 671 Q HA 0.701 5.051 4.340 0.017 0.000 0.282 671 Q C -1.225 174.755 176.000 -0.032 0.000 1.020 671 Q CA -0.614 55.166 55.803 -0.038 0.000 0.820 671 Q CB 2.834 31.519 28.738 -0.089 0.000 1.436 671 Q HN 1.250 nan 8.270 nan 0.000 0.395 672 G N 0.440 109.199 108.800 -0.069 0.000 2.328 672 G HA2 0.044 4.014 3.960 0.017 0.000 0.299 672 G HA3 0.044 4.014 3.960 0.017 0.000 0.299 672 G C -0.721 174.176 174.900 -0.004 0.000 1.435 672 G CA -0.676 44.352 45.100 -0.121 0.000 0.865 672 G HN 0.687 nan 8.290 nan 0.000 0.601 673 Y N -0.780 119.504 120.300 -0.027 0.000 2.241 673 Y HA -0.234 4.325 4.550 0.016 0.000 0.286 673 Y C 2.519 178.455 175.900 0.060 0.000 1.166 673 Y CA 1.884 59.984 58.100 -0.000 0.000 1.203 673 Y CB -0.025 38.430 38.460 -0.009 0.000 0.977 673 Y HN 0.607 nan 8.280 nan 0.000 0.529 674 Y N 0.218 120.601 120.300 0.139 0.000 2.224 674 Y HA -0.276 4.285 4.550 0.018 0.000 0.289 674 Y C 1.775 177.728 175.900 0.088 0.000 1.146 674 Y CA 1.228 59.387 58.100 0.098 0.000 1.182 674 Y CB -0.145 38.363 38.460 0.080 0.000 0.983 674 Y HN -0.002 nan 8.280 nan 0.000 0.524 675 L N -0.561 120.762 121.223 0.166 0.000 2.071 675 L HA 0.051 4.401 4.340 0.017 0.000 0.201 675 L C 0.355 177.273 176.870 0.080 0.000 1.076 675 L CA 1.421 56.320 54.840 0.098 0.000 0.755 675 L CB -0.430 41.647 42.059 0.029 0.000 0.915 675 L HN 0.119 nan 8.230 nan 0.000 0.445 676 Q N -1.389 118.432 119.800 0.036 0.000 2.541 676 Q HA 0.410 4.760 4.340 0.017 0.000 0.259 676 Q C -0.882 175.178 176.000 0.100 0.000 0.974 676 Q CA -0.100 55.745 55.803 0.069 0.000 0.955 676 Q CB 1.283 30.068 28.738 0.078 0.000 1.517 676 Q HN 0.216 nan 8.270 nan 0.000 0.412 677 G N 2.585 111.479 108.800 0.156 0.000 2.588 677 G HA2 0.534 4.504 3.960 0.017 0.000 0.281 677 G HA3 0.534 4.504 3.960 0.017 0.000 0.281 677 G C -2.569 172.425 174.900 0.157 0.000 1.236 677 G CA -0.966 44.279 45.100 0.242 0.000 0.969 677 G HN 0.379 nan 8.290 nan 0.000 0.504 678 P HA 0.212 nan 4.420 nan 0.000 0.265 678 P C -0.352 177.020 177.300 0.120 0.000 1.193 678 P CA 0.228 63.405 63.100 0.130 0.000 0.765 678 P CB 1.281 33.041 31.700 0.101 0.000 0.823 679 S N 1.583 117.377 115.700 0.156 0.000 2.564 679 S HA 0.195 4.675 4.470 0.017 0.000 0.274 679 S C 0.734 175.458 174.600 0.205 0.000 1.124 679 S CA -0.552 57.738 58.200 0.151 0.000 0.869 679 S CB 1.334 64.626 63.200 0.153 0.000 1.105 679 S HN 0.372 nan 8.310 nan 0.000 0.472 680 Q N 0.669 120.569 119.800 0.167 0.000 2.364 680 Q HA 0.122 4.472 4.340 0.017 0.000 0.207 680 Q C 0.514 176.669 176.000 0.257 0.000 0.970 680 Q CA 1.073 57.002 55.803 0.210 0.000 0.888 680 Q CB 0.079 28.896 28.738 0.132 0.000 0.951 680 Q HN 0.666 nan 8.270 nan 0.000 0.469 681 A N 0.232 123.147 122.820 0.159 0.000 2.355 681 A HA 0.552 4.882 4.320 0.017 0.000 0.324 681 A C -0.584 176.945 177.584 -0.091 0.000 1.117 681 A CA -0.603 51.443 52.037 0.014 0.000 0.785 681 A CB 0.911 19.920 19.000 0.014 0.000 1.254 681 A HN 0.171 nan 8.150 nan 0.000 0.453 682 M N 2.857 122.232 119.600 -0.374 0.000 3.176 682 M HA 0.173 4.663 4.480 0.017 0.000 0.284 682 M C -0.660 175.592 176.300 -0.080 0.000 1.392 682 M CA -0.095 54.890 55.300 -0.525 0.000 1.520 682 M CB -0.184 31.773 32.600 -1.071 0.000 1.100 682 M HN 0.720 nan 8.290 nan 0.000 0.555 683 D N -0.128 120.344 120.400 0.121 0.000 2.740 683 D HA 0.023 4.673 4.640 0.017 0.000 0.301 683 D C -0.422 175.987 176.300 0.182 0.000 1.408 683 D CA -0.365 53.717 54.000 0.137 0.000 0.808 683 D CB -0.348 40.488 40.800 0.060 0.000 1.128 683 D HN 0.332 nan 8.370 nan 0.000 0.465 684 Y N 1.420 121.810 120.300 0.150 0.000 2.497 684 Y HA 0.224 4.784 4.550 0.015 0.000 0.334 684 Y C 0.193 176.010 175.900 -0.138 0.000 1.199 684 Y CA -0.152 57.882 58.100 -0.110 0.000 1.425 684 Y CB 0.859 39.047 38.460 -0.453 0.000 1.291 684 Y HN -0.142 nan 8.280 nan 0.000 0.562 685 D N 5.660 125.605 120.400 -0.757 0.000 2.422 685 D HA 0.056 4.706 4.640 0.017 0.000 0.227 685 D C 0.014 176.014 176.300 -0.501 0.000 1.190 685 D CA 0.180 53.920 54.000 -0.434 0.000 0.905 685 D CB -0.274 40.320 40.800 -0.343 0.000 1.034 685 D HN 0.557 nan 8.370 nan 0.000 0.507 686 F N 1.109 121.055 119.950 -0.006 0.000 2.367 686 F HA -0.059 4.474 4.527 0.011 0.000 0.298 686 F C 2.006 177.851 175.800 0.074 0.000 1.094 686 F CA 0.059 58.146 58.000 0.144 0.000 1.409 686 F CB -0.297 38.821 39.000 0.196 0.000 1.064 686 F HN 0.234 nan 8.300 nan 0.000 0.528 687 S N 0.000 115.816 115.700 0.194 0.000 2.498 687 S HA 0.000 4.480 4.470 0.017 0.000 0.327 687 S CA 0.000 58.271 58.200 0.118 0.000 1.107 687 S CB 0.000 63.247 63.200 0.078 0.000 0.593 687 S HN 0.000 nan 8.310 nan 0.000 0.517