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 3egg_1_C DATA FIRST_RESID 424 DATA SEQUENCE PYEPESGCVE IPGLSEEEDP APSRKIHFST APIQVFSTYS NEDYDRRNED DATA SEQUENCE VDPMAASAEY ELEKRVERLE LFPVELEKDS EGLGISIIGM GAGADMGLEK DATA SEQUENCE LGIFVKTVTE GGAAHRDGRI QVNDLLVEVD GTSLVGVTQS FAASVLRNTK DATA SEQUENCE GRVRFMIGRE 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 424 P HA 0.000 nan 4.420 nan 0.000 0.216 424 P C 0.000 177.351 177.300 0.085 0.000 1.155 424 P CA 0.000 63.138 63.100 0.064 0.000 0.800 424 P CB 0.000 31.722 31.700 0.036 0.000 0.726 425 Y N 2.555 122.857 120.300 0.002 0.000 2.526 425 Y HA 0.379 4.927 4.550 -0.003 0.000 0.330 425 Y C 0.747 176.657 175.900 0.017 0.000 1.156 425 Y CA 0.962 59.067 58.100 0.009 0.000 1.419 425 Y CB 0.573 39.033 38.460 0.000 0.000 1.250 425 Y HN 0.229 nan 8.280 nan 0.000 0.540 426 E N 7.649 127.466 120.200 -0.639 0.000 2.346 426 E HA 0.364 4.713 4.350 -0.002 0.000 0.239 426 E C -2.938 173.302 176.600 -0.601 0.000 0.943 426 E CA -2.142 53.998 56.400 -0.432 0.000 0.751 426 E CB -0.020 29.540 29.700 -0.233 0.000 1.241 426 E HN 0.534 nan 8.360 nan 0.000 0.423 427 P HA 0.196 nan 4.420 nan 0.000 0.268 427 P C -0.463 176.779 177.300 -0.096 0.000 1.205 427 P CA 0.187 63.222 63.100 -0.108 0.000 0.771 427 P CB 0.805 32.630 31.700 0.208 0.000 0.858 428 E N 0.859 121.015 120.200 -0.075 0.000 2.266 428 E HA 0.640 4.988 4.350 -0.002 0.000 0.268 428 E C -1.106 175.459 176.600 -0.059 0.000 0.879 428 E CA -1.011 55.351 56.400 -0.063 0.000 0.762 428 E CB 1.592 31.257 29.700 -0.059 0.000 1.199 428 E HN 0.182 nan 8.360 nan 0.000 0.422 429 S N 0.441 116.117 115.700 -0.040 0.000 2.566 429 S HA 0.933 5.401 4.470 -0.002 0.000 0.298 429 S C -0.451 174.155 174.600 0.011 0.000 1.083 429 S CA -0.397 57.787 58.200 -0.026 0.000 0.978 429 S CB 1.866 65.046 63.200 -0.033 0.000 1.073 429 S HN 0.824 nan 8.310 nan 0.000 0.491 430 G N -0.559 108.272 108.800 0.053 0.000 2.523 430 G HA2 0.542 4.501 3.960 -0.002 0.000 0.291 430 G HA3 0.542 4.501 3.960 -0.002 0.000 0.291 430 G C -1.972 173.007 174.900 0.131 0.000 1.450 430 G CA -0.425 44.718 45.100 0.071 0.000 0.790 430 G HN 0.900 nan 8.290 nan 0.000 0.496 431 C N 0.445 119.787 119.300 0.070 0.000 2.608 431 C HA 0.807 5.265 4.460 -0.002 0.000 0.325 431 C C -0.630 174.308 174.990 -0.088 0.000 1.147 431 C CA -0.228 58.773 59.018 -0.029 0.000 1.359 431 C CB 0.458 28.197 27.740 -0.001 0.000 1.912 431 C HN 0.739 nan 8.230 nan 0.000 0.466 432 V N 5.256 125.083 119.914 -0.146 0.000 2.769 432 V HA 0.551 4.670 4.120 -0.002 0.000 0.312 432 V C -0.290 175.711 176.094 -0.154 0.000 1.061 432 V CA -0.442 61.791 62.300 -0.112 0.000 0.931 432 V CB 2.096 33.875 31.823 -0.074 0.000 1.010 432 V HN 0.886 nan 8.190 nan 0.000 0.433 433 E N 3.579 123.713 120.200 -0.110 0.000 2.204 433 E HA 0.671 5.019 4.350 -0.002 0.000 0.276 433 E C -0.852 175.703 176.600 -0.074 0.000 0.974 433 E CA -0.474 55.863 56.400 -0.104 0.000 0.815 433 E CB 2.328 31.981 29.700 -0.079 0.000 1.119 433 E HN 0.659 nan 8.360 nan 0.000 0.393 434 I N -1.372 119.155 120.570 -0.071 0.000 3.002 434 I HA 0.617 4.786 4.170 -0.002 0.000 0.310 434 I C -2.650 173.443 176.117 -0.040 0.000 1.087 434 I CA -3.216 58.054 61.300 -0.050 0.000 1.017 434 I CB 1.670 39.641 38.000 -0.048 0.000 1.226 434 I HN 0.187 nan 8.210 nan 0.000 0.443 435 P HA 0.108 nan 4.420 nan 0.000 0.264 435 P C 0.101 177.388 177.300 -0.022 0.000 1.183 435 P CA 0.275 63.362 63.100 -0.022 0.000 0.763 435 P CB 0.372 32.060 31.700 -0.019 0.000 0.807 436 G N 2.520 111.311 108.800 -0.015 0.000 2.553 436 G HA2 0.305 4.264 3.960 -0.002 0.000 0.278 436 G HA3 0.305 4.264 3.960 -0.002 0.000 0.278 436 G C -0.585 174.310 174.900 -0.008 0.000 1.349 436 G CA -0.520 44.575 45.100 -0.009 0.000 1.037 436 G HN 0.351 nan 8.290 nan 0.000 0.508 437 L N 0.567 121.789 121.223 -0.001 0.000 2.525 437 L HA 0.141 4.479 4.340 -0.002 0.000 0.278 437 L C 1.500 178.367 176.870 -0.005 0.000 1.218 437 L CA -0.081 54.751 54.840 -0.014 0.000 0.878 437 L CB 0.572 42.626 42.059 -0.008 0.000 1.127 437 L HN 0.625 nan 8.230 nan 0.000 0.492 438 S N 1.737 117.425 115.700 -0.020 0.000 2.579 438 S HA 0.207 4.676 4.470 -0.002 0.000 0.275 438 S C 0.056 174.659 174.600 0.005 0.000 1.345 438 S CA -0.866 57.328 58.200 -0.010 0.000 1.031 438 S CB 0.275 63.463 63.200 -0.020 0.000 0.892 438 S HN 0.503 nan 8.310 nan 0.000 0.529 439 E N 1.675 121.885 120.200 0.016 0.000 2.414 439 E HA 0.129 4.478 4.350 -0.002 0.000 0.263 439 E C 0.410 177.022 176.600 0.020 0.000 1.000 439 E CA 0.054 56.471 56.400 0.030 0.000 0.914 439 E CB 0.344 30.061 29.700 0.027 0.000 0.948 439 E HN 0.731 nan 8.360 nan 0.000 0.444 440 E N 0.763 120.983 120.200 0.034 0.000 2.248 440 E HA 0.477 4.826 4.350 -0.002 0.000 0.272 440 E C -0.311 176.304 176.600 0.026 0.000 1.008 440 E CA -0.869 55.545 56.400 0.023 0.000 0.856 440 E CB 0.682 30.401 29.700 0.030 0.000 1.120 440 E HN 0.460 nan 8.360 nan 0.000 0.397 441 E N 0.980 121.189 120.200 0.016 0.000 2.290 441 E HA 0.348 4.696 4.350 -0.002 0.000 0.277 441 E C 0.428 177.041 176.600 0.021 0.000 1.035 441 E CA 0.196 56.605 56.400 0.015 0.000 0.873 441 E CB -0.678 29.027 29.700 0.008 0.000 1.029 441 E HN 0.780 nan 8.360 nan 0.000 0.419 442 D N 2.712 123.124 120.400 0.021 0.000 3.163 442 D HA -0.044 4.595 4.640 -0.002 0.000 0.207 442 D C -1.384 174.934 176.300 0.030 0.000 1.209 442 D CA 0.430 54.443 54.000 0.022 0.000 0.905 442 D CB -1.444 39.365 40.800 0.016 0.000 0.832 442 D HN 0.571 nan 8.370 nan 0.000 0.387 443 P HA 0.646 nan 4.420 nan 0.000 0.284 443 P C 0.103 177.427 177.300 0.040 0.000 1.253 443 P CA 0.090 63.222 63.100 0.054 0.000 0.800 443 P CB 1.455 33.205 31.700 0.082 0.000 0.961 444 A N 5.013 127.857 122.820 0.040 0.000 2.584 444 A HA 0.123 4.442 4.320 -0.002 0.000 0.239 444 A C -1.130 176.467 177.584 0.020 0.000 1.043 444 A CA -0.444 51.609 52.037 0.028 0.000 0.756 444 A CB -0.996 18.021 19.000 0.029 0.000 0.963 444 A HN 0.434 nan 8.150 nan 0.000 0.511 445 P HA -0.118 nan 4.420 nan 0.000 0.220 445 P C 1.423 178.722 177.300 -0.001 0.000 1.148 445 P CA 1.667 64.768 63.100 0.002 0.000 0.803 445 P CB 0.114 31.813 31.700 -0.000 0.000 0.782 446 S N -1.783 113.920 115.700 0.005 0.000 2.562 446 S HA 0.022 4.491 4.470 -0.002 0.000 0.221 446 S C 1.075 175.679 174.600 0.007 0.000 0.975 446 S CA -0.300 57.902 58.200 0.004 0.000 0.918 446 S CB -0.590 62.614 63.200 0.007 0.000 0.772 446 S HN -0.010 nan 8.310 nan 0.000 0.531 447 R N 1.039 121.547 120.500 0.014 0.000 2.449 447 R HA 0.205 4.544 4.340 -0.002 0.000 0.296 447 R C 0.431 176.737 176.300 0.009 0.000 1.047 447 R CA -0.116 55.996 56.100 0.020 0.000 1.018 447 R CB 0.497 30.822 30.300 0.042 0.000 0.962 447 R HN 0.042 nan 8.270 nan 0.000 0.428 448 K N 3.634 124.038 120.400 0.008 0.000 2.168 448 K HA 0.086 4.405 4.320 -0.002 0.000 0.201 448 K C 0.637 177.266 176.600 0.048 0.000 1.049 448 K CA 0.532 56.825 56.287 0.010 0.000 0.974 448 K CB -0.134 32.369 32.500 0.005 0.000 0.792 448 K HN 0.656 nan 8.250 nan 0.000 0.463 449 I N -0.014 120.559 120.570 0.005 0.000 2.779 449 I HA 0.221 4.390 4.170 -0.002 0.000 0.285 449 I C -0.176 175.918 176.117 -0.039 0.000 1.134 449 I CA -0.513 60.748 61.300 -0.065 0.000 1.398 449 I CB 0.664 38.527 38.000 -0.229 0.000 1.404 449 I HN 0.272 nan 8.210 nan 0.000 0.587 450 H N 1.941 120.790 119.070 -0.367 0.000 2.977 450 H HA 0.674 5.229 4.556 -0.002 0.000 0.350 450 H C -1.847 173.183 175.328 -0.496 0.000 1.238 450 H CA -1.100 54.761 56.048 -0.311 0.000 1.124 450 H CB 1.170 30.871 29.762 -0.101 0.000 1.866 450 H HN 0.515 nan 8.280 nan 0.000 0.550 451 F N 0.431 120.396 119.950 0.025 0.000 2.482 451 F HA 0.364 4.890 4.527 -0.002 0.000 0.331 451 F C 0.686 176.479 175.800 -0.012 0.000 1.115 451 F CA -0.947 57.034 58.000 -0.031 0.000 0.955 451 F CB 2.344 41.342 39.000 -0.002 0.000 1.136 451 F HN 0.602 nan 8.300 nan 0.000 0.452 452 S N 0.776 116.546 115.700 0.116 0.000 2.560 452 S HA 0.074 4.543 4.470 -0.002 0.000 0.284 452 S C 1.089 175.745 174.600 0.093 0.000 1.327 452 S CA 0.115 58.362 58.200 0.078 0.000 1.055 452 S CB 0.429 63.652 63.200 0.037 0.000 0.868 452 S HN 0.841 nan 8.310 nan 0.000 0.506 453 T N 2.145 116.742 114.554 0.071 0.000 3.069 453 T HA 0.487 4.836 4.350 -0.002 0.000 0.252 453 T C 0.617 175.335 174.700 0.029 0.000 1.053 453 T CA 0.122 62.252 62.100 0.050 0.000 0.964 453 T CB -0.055 68.842 68.868 0.048 0.000 1.005 453 T HN 0.724 nan 8.240 nan 0.000 0.532 454 A N 2.708 125.544 122.820 0.027 0.000 2.406 454 A HA 0.560 4.879 4.320 -0.002 0.000 0.243 454 A C -2.230 175.355 177.584 0.001 0.000 1.082 454 A CA -1.303 50.742 52.037 0.013 0.000 0.786 454 A CB -0.394 18.613 19.000 0.013 0.000 1.029 454 A HN 0.269 nan 8.150 nan 0.000 0.495 455 P HA 0.143 nan 4.420 nan 0.000 0.267 455 P C -0.672 176.605 177.300 -0.039 0.000 1.200 455 P CA 0.353 63.437 63.100 -0.027 0.000 0.772 455 P CB 0.289 31.968 31.700 -0.035 0.000 0.855 456 I N 2.484 123.024 120.570 -0.051 0.000 2.365 456 I HA 0.109 4.278 4.170 -0.002 0.000 0.291 456 I C 0.826 176.862 176.117 -0.135 0.000 1.004 456 I CA -0.358 60.901 61.300 -0.067 0.000 1.311 456 I CB 0.644 38.615 38.000 -0.048 0.000 1.401 456 I HN 0.232 nan 8.210 nan 0.000 0.491 457 Q N 5.078 124.757 119.800 -0.202 0.000 2.293 457 Q HA 0.277 4.616 4.340 -0.002 0.000 0.263 457 Q C -0.956 174.734 176.000 -0.517 0.000 1.002 457 Q CA -0.261 55.275 55.803 -0.446 0.000 0.910 457 Q CB 1.545 29.898 28.738 -0.642 0.000 1.185 457 Q HN 0.413 nan 8.270 nan 0.000 0.401 458 V N 5.179 124.819 119.914 -0.458 0.000 2.311 458 V HA 0.313 4.431 4.120 -0.002 0.000 0.275 458 V C -0.577 175.324 176.094 -0.320 0.000 1.022 458 V CA -0.494 61.632 62.300 -0.290 0.000 0.830 458 V CB -0.024 31.717 31.823 -0.136 0.000 1.012 458 V HN 0.547 nan 8.190 nan 0.000 0.452 459 F N 2.007 121.950 119.950 -0.012 0.000 2.377 459 F HA 0.473 4.999 4.527 -0.002 0.000 0.328 459 F C 0.976 176.758 175.800 -0.029 0.000 1.094 459 F CA -0.306 57.681 58.000 -0.022 0.000 1.093 459 F CB 1.548 40.534 39.000 -0.024 0.000 1.214 459 F HN 0.391 nan 8.300 nan 0.000 0.518 460 S N 1.343 117.139 115.700 0.159 0.000 2.489 460 S HA 0.388 4.856 4.470 -0.002 0.000 0.277 460 S C -0.098 174.492 174.600 -0.017 0.000 1.230 460 S CA -0.270 57.962 58.200 0.052 0.000 1.053 460 S CB 0.480 63.694 63.200 0.023 0.000 0.955 460 S HN 0.756 nan 8.310 nan 0.000 0.488 461 T N 3.418 117.955 114.554 -0.028 0.000 2.870 461 T HA 0.554 4.903 4.350 -0.002 0.000 0.277 461 T C -1.048 173.601 174.700 -0.085 0.000 1.000 461 T CA -0.563 61.457 62.100 -0.134 0.000 0.982 461 T CB 0.141 69.005 68.868 -0.007 0.000 1.249 461 T HN 0.550 nan 8.240 nan 0.000 0.589 462 Y N 1.895 122.280 120.300 0.141 0.000 2.597 462 Y HA 0.250 4.799 4.550 -0.002 0.000 0.336 462 Y C 1.596 177.590 175.900 0.157 0.000 1.216 462 Y CA -0.161 58.037 58.100 0.164 0.000 1.463 462 Y CB 0.154 38.730 38.460 0.193 0.000 1.303 462 Y HN 0.617 nan 8.280 nan 0.000 0.576 463 S N 1.213 117.087 115.700 0.291 0.000 2.608 463 S HA 0.070 4.539 4.470 -0.002 0.000 0.261 463 S C 0.929 175.643 174.600 0.191 0.000 1.314 463 S CA -0.693 57.621 58.200 0.190 0.000 0.992 463 S CB 0.676 63.965 63.200 0.148 0.000 0.935 463 S HN 0.719 nan 8.310 nan 0.000 0.564 464 N N 1.535 120.302 118.700 0.112 0.000 2.223 464 N HA -0.063 4.675 4.740 -0.002 0.000 0.185 464 N C 2.191 177.744 175.510 0.071 0.000 1.016 464 N CA 1.531 54.622 53.050 0.068 0.000 0.863 464 N CB -1.126 37.377 38.487 0.026 0.000 0.983 464 N HN 0.927 nan 8.380 nan 0.000 0.429 465 E N 1.228 121.476 120.200 0.080 0.000 2.077 465 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 465 E C 1.568 178.221 176.600 0.088 0.000 0.989 465 E CA 1.541 57.985 56.400 0.073 0.000 0.800 465 E CB -0.599 29.144 29.700 0.071 0.000 0.746 465 E HN 0.306 nan 8.360 nan 0.000 0.452 466 D N -2.113 118.369 120.400 0.137 0.000 2.194 466 D HA 0.062 4.701 4.640 -0.002 0.000 0.204 466 D C -0.028 176.306 176.300 0.057 0.000 0.964 466 D CA 0.645 54.722 54.000 0.127 0.000 0.846 466 D CB 0.103 41.070 40.800 0.279 0.000 0.962 466 D HN 0.585 nan 8.370 nan 0.000 0.490 467 Y N 0.835 121.105 120.300 -0.049 0.000 2.445 467 Y HA 0.145 4.694 4.550 -0.001 0.000 0.332 467 Y C -0.976 174.894 175.900 -0.051 0.000 1.037 467 Y CA -1.249 56.782 58.100 -0.115 0.000 1.296 467 Y CB 0.898 39.299 38.460 -0.098 0.000 1.099 467 Y HN -0.300 nan 8.280 nan 0.000 0.496 468 D N 4.935 125.370 120.400 0.058 0.000 2.348 468 D HA 0.087 4.726 4.640 -0.002 0.000 0.259 468 D C 0.694 176.860 176.300 -0.224 0.000 1.296 468 D CA 0.276 54.235 54.000 -0.069 0.000 0.931 468 D CB 0.809 41.593 40.800 -0.026 0.000 1.067 468 D HN 0.672 nan 8.370 nan 0.000 0.503 469 R N 2.338 122.636 120.500 -0.338 0.000 2.297 469 R HA 0.128 4.467 4.340 -0.002 0.000 0.197 469 R C 0.724 176.906 176.300 -0.197 0.000 0.943 469 R CA -0.063 55.796 56.100 -0.401 0.000 1.038 469 R CB 0.354 30.393 30.300 -0.435 0.000 0.957 469 R HN 0.249 nan 8.270 nan 0.000 0.484 470 R N 1.433 121.854 120.500 -0.131 0.000 2.734 470 R HA 0.023 4.361 4.340 -0.002 0.000 0.266 470 R C -0.051 176.207 176.300 -0.070 0.000 1.044 470 R CA 0.183 56.233 56.100 -0.082 0.000 1.128 470 R CB 0.166 30.431 30.300 -0.058 0.000 1.010 470 R HN -0.099 nan 8.270 nan 0.000 0.461 471 N N 0.466 119.133 118.700 -0.054 0.000 2.653 471 N HA 0.075 4.814 4.740 -0.002 0.000 0.261 471 N C -0.005 175.484 175.510 -0.035 0.000 1.216 471 N CA 0.132 53.156 53.050 -0.043 0.000 0.784 471 N CB 1.337 39.798 38.487 -0.043 0.000 1.327 471 N HN 0.688 nan 8.380 nan 0.000 0.539 472 E N 1.178 121.360 120.200 -0.030 0.000 2.478 472 E HA -0.066 4.282 4.350 -0.002 0.000 0.198 472 E C 0.573 177.158 176.600 -0.025 0.000 1.046 472 E CA 0.910 57.295 56.400 -0.026 0.000 0.870 472 E CB -0.294 29.392 29.700 -0.023 0.000 0.818 472 E HN 0.581 nan 8.360 nan 0.000 0.527 473 D N -0.312 120.072 120.400 -0.027 0.000 2.347 473 D HA 0.025 4.664 4.640 -0.002 0.000 0.213 473 D C 0.361 176.643 176.300 -0.030 0.000 0.985 473 D CA 0.204 54.188 54.000 -0.028 0.000 0.879 473 D CB 0.375 41.158 40.800 -0.028 0.000 0.919 473 D HN 0.303 nan 8.370 nan 0.000 0.526 474 V N 1.909 121.805 119.914 -0.030 0.000 2.521 474 V HA 0.041 4.160 4.120 -0.002 0.000 0.286 474 V C 0.319 176.396 176.094 -0.027 0.000 1.034 474 V CA 0.242 62.524 62.300 -0.031 0.000 1.045 474 V CB 1.275 33.080 31.823 -0.030 0.000 0.974 474 V HN -0.017 nan 8.190 nan 0.000 0.480 475 D N 6.473 126.856 120.400 -0.028 0.000 2.429 475 D HA 0.336 4.975 4.640 -0.002 0.000 0.255 475 D C -1.908 174.380 176.300 -0.021 0.000 1.257 475 D CA -1.514 52.472 54.000 -0.023 0.000 0.890 475 D CB 2.082 42.867 40.800 -0.025 0.000 1.267 475 D HN 0.202 nan 8.370 nan 0.000 0.521 476 P HA -0.159 nan 4.420 nan 0.000 0.218 476 P C 1.834 179.133 177.300 -0.002 0.000 1.148 476 P CA 1.520 64.612 63.100 -0.013 0.000 0.822 476 P CB 0.113 31.808 31.700 -0.010 0.000 0.784 477 M N -0.598 119.001 119.600 -0.002 0.000 2.099 477 M HA 0.089 4.568 4.480 -0.002 0.000 0.262 477 M C 2.348 178.652 176.300 0.006 0.000 1.067 477 M CA 2.577 57.880 55.300 0.005 0.000 1.124 477 M CB -2.237 30.364 32.600 0.001 0.000 1.353 477 M HN 0.064 nan 8.290 nan 0.000 0.410 478 A N 0.250 123.068 122.820 -0.003 0.000 1.898 478 A HA 0.284 4.602 4.320 -0.002 0.000 0.216 478 A C 2.724 180.307 177.584 -0.001 0.000 1.181 478 A CA 2.387 54.420 52.037 -0.007 0.000 0.620 478 A CB -1.295 17.692 19.000 -0.021 0.000 0.819 478 A HN 1.305 nan 8.150 nan 0.000 0.442 479 A N 0.580 123.396 122.820 -0.007 0.000 1.883 479 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 479 A C 2.529 180.137 177.584 0.041 0.000 1.186 479 A CA 2.657 54.689 52.037 -0.009 0.000 0.624 479 A CB -1.112 17.863 19.000 -0.040 0.000 0.822 479 A HN 0.980 nan 8.150 nan 0.000 0.444 480 S N 0.158 115.892 115.700 0.056 0.000 2.402 480 S HA 0.065 4.534 4.470 -0.002 0.000 0.229 480 S C 2.081 176.746 174.600 0.109 0.000 1.021 480 S CA 1.271 59.541 58.200 0.117 0.000 0.974 480 S CB -0.684 62.568 63.200 0.086 0.000 0.800 480 S HN 0.899 nan 8.310 nan 0.000 0.484 481 A N 2.145 125.002 122.820 0.062 0.000 1.877 481 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 481 A C 2.167 179.785 177.584 0.056 0.000 1.186 481 A CA 1.517 53.582 52.037 0.047 0.000 0.620 481 A CB -0.755 18.261 19.000 0.026 0.000 0.822 481 A HN 0.629 nan 8.150 nan 0.000 0.443 482 E N -1.556 118.679 120.200 0.059 0.000 2.085 482 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 482 E C 1.890 178.569 176.600 0.131 0.000 0.994 482 E CA 1.477 57.915 56.400 0.064 0.000 0.801 482 E CB -0.352 29.369 29.700 0.035 0.000 0.743 482 E HN 0.812 nan 8.360 nan 0.000 0.453 483 Y N 1.624 121.919 120.300 -0.009 0.000 2.181 483 Y HA -0.245 4.304 4.550 -0.002 0.000 0.288 483 Y C 2.266 178.167 175.900 0.002 0.000 1.146 483 Y CA 0.765 58.862 58.100 -0.005 0.000 1.164 483 Y CB 0.323 38.780 38.460 -0.005 0.000 0.982 483 Y HN -0.012 nan 8.280 nan 0.000 0.515 484 E N 0.345 120.544 120.200 -0.003 0.000 2.085 484 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 484 E C 2.220 178.789 176.600 -0.051 0.000 0.994 484 E CA 0.878 57.227 56.400 -0.086 0.000 0.801 484 E CB -0.637 29.045 29.700 -0.030 0.000 0.743 484 E HN 0.448 nan 8.360 nan 0.000 0.453 485 L N 1.242 122.468 121.223 0.006 0.000 2.046 485 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 485 L C 2.022 178.900 176.870 0.014 0.000 1.077 485 L CA 1.720 56.574 54.840 0.022 0.000 0.747 485 L CB -0.565 41.516 42.059 0.037 0.000 0.896 485 L HN 0.154 nan 8.230 nan 0.000 0.432 486 E N -0.515 119.701 120.200 0.028 0.000 2.153 486 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 486 E C 2.079 178.678 176.600 -0.002 0.000 0.988 486 E CA 0.987 57.412 56.400 0.041 0.000 0.811 486 E CB 0.088 29.870 29.700 0.136 0.000 0.746 486 E HN 0.446 nan 8.360 nan 0.000 0.466 487 K N 0.310 120.662 120.400 -0.081 0.000 2.148 487 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 487 K C 2.082 178.651 176.600 -0.052 0.000 1.050 487 K CA 0.804 57.020 56.287 -0.119 0.000 0.942 487 K CB 0.045 32.398 32.500 -0.246 0.000 0.724 487 K HN -0.005 nan 8.250 nan 0.000 0.446 488 R N 0.203 120.687 120.500 -0.027 0.000 2.119 488 R HA -0.031 4.308 4.340 -0.002 0.000 0.222 488 R C 2.161 178.473 176.300 0.021 0.000 1.088 488 R CA 0.690 56.795 56.100 0.007 0.000 0.984 488 R CB -0.151 30.169 30.300 0.033 0.000 0.884 488 R HN -0.042 nan 8.270 nan 0.000 0.447 489 V N 2.299 122.221 119.914 0.013 0.000 2.515 489 V HA -0.196 3.923 4.120 -0.002 0.000 0.250 489 V C 2.016 178.117 176.094 0.012 0.000 1.058 489 V CA 1.952 64.256 62.300 0.007 0.000 1.064 489 V CB -0.593 31.222 31.823 -0.013 0.000 0.675 489 V HN 0.478 nan 8.190 nan 0.000 0.461 490 E N 0.901 121.109 120.200 0.013 0.000 2.482 490 E HA -0.074 4.275 4.350 -0.002 0.000 0.196 490 E C 2.090 178.702 176.600 0.020 0.000 1.047 490 E CA 0.849 57.260 56.400 0.018 0.000 0.869 490 E CB -0.292 29.421 29.700 0.021 0.000 0.836 490 E HN 0.590 nan 8.360 nan 0.000 0.520 491 R N 0.860 121.371 120.500 0.020 0.000 2.240 491 R HA 0.141 4.480 4.340 -0.002 0.000 0.203 491 R C 0.980 177.303 176.300 0.037 0.000 1.011 491 R CA 0.596 56.711 56.100 0.025 0.000 1.007 491 R CB -0.696 29.616 30.300 0.021 0.000 0.911 491 R HN -0.001 nan 8.270 nan 0.000 0.468 492 L N 1.444 122.692 121.223 0.042 0.000 2.395 492 L HA 0.444 4.783 4.340 -0.002 0.000 0.269 492 L C 0.811 177.720 176.870 0.065 0.000 1.133 492 L CA -0.665 54.210 54.840 0.058 0.000 0.812 492 L CB 1.276 43.367 42.059 0.052 0.000 1.125 492 L HN 0.533 nan 8.230 nan 0.000 0.452 493 E N 3.067 123.325 120.200 0.096 0.000 2.259 493 E HA 0.476 4.825 4.350 -0.002 0.000 0.281 493 E C -0.900 175.805 176.600 0.174 0.000 1.037 493 E CA -0.622 55.851 56.400 0.123 0.000 0.854 493 E CB 0.560 30.336 29.700 0.127 0.000 1.051 493 E HN 0.401 nan 8.360 nan 0.000 0.409 494 L N 2.346 123.646 121.223 0.128 0.000 2.307 494 L HA 0.713 5.052 4.340 -0.002 0.000 0.282 494 L C -0.323 176.654 176.870 0.178 0.000 1.051 494 L CA -0.916 53.964 54.840 0.067 0.000 0.804 494 L CB 0.603 42.668 42.059 0.009 0.000 1.197 494 L HN 0.703 nan 8.230 nan 0.000 0.431 495 F N 2.423 122.385 119.950 0.020 0.000 2.574 495 F HA 0.788 5.314 4.527 -0.002 0.000 0.313 495 F C -2.796 173.025 175.800 0.035 0.000 1.130 495 F CA -2.453 55.560 58.000 0.021 0.000 0.936 495 F CB 1.205 40.213 39.000 0.013 0.000 1.219 495 F HN 0.274 nan 8.300 nan 0.000 0.445 496 P HA 0.290 nan 4.420 nan 0.000 0.275 496 P C -1.005 176.397 177.300 0.170 0.000 1.227 496 P CA -0.236 62.925 63.100 0.102 0.000 0.781 496 P CB 2.259 34.016 31.700 0.095 0.000 0.906 497 V N 3.074 123.082 119.914 0.157 0.000 2.709 497 V HA 0.341 4.460 4.120 -0.002 0.000 0.308 497 V C 0.009 176.251 176.094 0.247 0.000 1.062 497 V CA -0.572 61.833 62.300 0.174 0.000 0.901 497 V CB 2.170 34.036 31.823 0.072 0.000 1.003 497 V HN 0.495 nan 8.190 nan 0.000 0.425 498 E N 4.261 124.572 120.200 0.185 0.000 2.191 498 E HA 0.627 4.976 4.350 -0.002 0.000 0.263 498 E C -1.465 175.236 176.600 0.169 0.000 0.881 498 E CA -0.522 55.993 56.400 0.192 0.000 0.757 498 E CB 2.374 32.139 29.700 0.109 0.000 1.147 498 E HN 0.464 nan 8.360 nan 0.000 0.414 499 L N 2.311 123.677 121.223 0.238 0.000 2.346 499 L HA 0.363 4.702 4.340 -0.002 0.000 0.276 499 L C 0.093 177.041 176.870 0.130 0.000 1.006 499 L CA -0.986 53.957 54.840 0.171 0.000 0.817 499 L CB 1.688 43.873 42.059 0.210 0.000 1.272 499 L HN 0.353 nan 8.230 nan 0.000 0.421 500 E N 3.138 123.387 120.200 0.082 0.000 2.180 500 E HA 0.083 4.432 4.350 -0.002 0.000 0.283 500 E C -0.492 176.144 176.600 0.061 0.000 1.061 500 E CA -0.139 56.297 56.400 0.059 0.000 0.861 500 E CB 1.286 31.010 29.700 0.040 0.000 1.056 500 E HN 0.293 nan 8.360 nan 0.000 0.407 501 K N 3.826 124.261 120.400 0.057 0.000 2.310 501 K HA 0.036 4.355 4.320 -0.002 0.000 0.290 501 K C -0.284 176.336 176.600 0.033 0.000 1.077 501 K CA -0.335 55.983 56.287 0.051 0.000 0.922 501 K CB 0.362 32.889 32.500 0.045 0.000 1.057 501 K HN 0.389 nan 8.250 nan 0.000 0.479 502 D N 1.613 122.032 120.400 0.032 0.000 2.560 502 D HA 0.058 4.697 4.640 -0.002 0.000 0.277 502 D C 0.972 177.284 176.300 0.019 0.000 1.194 502 D CA -0.481 53.533 54.000 0.023 0.000 1.092 502 D CB 0.290 41.105 40.800 0.024 0.000 1.169 502 D HN 0.318 nan 8.370 nan 0.000 0.607 503 S N -2.266 113.443 115.700 0.016 0.000 2.419 503 S HA -0.143 4.326 4.470 -0.002 0.000 0.233 503 S C 1.847 176.455 174.600 0.013 0.000 1.016 503 S CA 1.323 59.531 58.200 0.012 0.000 0.974 503 S CB -1.315 61.891 63.200 0.010 0.000 0.786 503 S HN 0.678 nan 8.310 nan 0.000 0.492 504 E N 1.223 121.433 120.200 0.016 0.000 2.478 504 E HA 0.463 4.812 4.350 -0.002 0.000 0.194 504 E C 1.216 177.828 176.600 0.019 0.000 1.045 504 E CA 0.734 57.144 56.400 0.016 0.000 0.868 504 E CB -1.206 28.504 29.700 0.016 0.000 0.885 504 E HN 1.237 nan 8.360 nan 0.000 0.505 505 G N -0.737 108.077 108.800 0.024 0.000 2.482 505 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.214 505 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.214 505 G C 0.779 175.706 174.900 0.046 0.000 1.271 505 G CA -0.066 45.053 45.100 0.031 0.000 0.944 505 G HN 0.606 nan 8.290 nan 0.000 0.568 506 L N 1.726 122.984 121.223 0.058 0.000 2.509 506 L HA 0.397 4.736 4.340 -0.002 0.000 0.222 506 L C 2.274 179.171 176.870 0.045 0.000 1.123 506 L CA 1.060 55.946 54.840 0.077 0.000 0.856 506 L CB -0.266 41.875 42.059 0.136 0.000 0.985 506 L HN 2.189 nan 8.230 nan 0.000 0.456 507 G N 1.852 110.673 108.800 0.035 0.000 2.176 507 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.252 507 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.252 507 G C 0.072 174.982 174.900 0.017 0.000 1.024 507 G CA 0.591 45.706 45.100 0.026 0.000 0.755 507 G HN 0.484 nan 8.290 nan 0.000 0.507 508 I N -2.547 118.033 120.570 0.017 0.000 2.769 508 I HA 0.897 5.065 4.170 -0.002 0.000 0.298 508 I C -0.055 176.075 176.117 0.022 0.000 1.128 508 I CA -0.727 60.580 61.300 0.012 0.000 1.031 508 I CB 2.393 40.388 38.000 -0.008 0.000 1.235 508 I HN 0.378 nan 8.210 nan 0.000 0.423 509 S N 5.256 120.970 115.700 0.023 0.000 2.607 509 S HA 0.872 5.341 4.470 -0.002 0.000 0.303 509 S C -0.400 174.225 174.600 0.042 0.000 1.086 509 S CA -0.720 57.497 58.200 0.030 0.000 0.995 509 S CB 1.834 65.048 63.200 0.024 0.000 1.084 509 S HN 0.859 nan 8.310 nan 0.000 0.507 510 I N -0.590 120.010 120.570 0.050 0.000 2.846 510 I HA 0.793 4.961 4.170 -0.002 0.000 0.307 510 I C -1.032 175.133 176.117 0.080 0.000 1.053 510 I CA -1.382 59.960 61.300 0.070 0.000 1.050 510 I CB 1.779 39.819 38.000 0.066 0.000 1.239 510 I HN 0.806 nan 8.210 nan 0.000 0.439 511 I N 2.087 122.728 120.570 0.118 0.000 2.569 511 I HA 0.641 4.810 4.170 -0.002 0.000 0.290 511 I C -0.066 176.158 176.117 0.177 0.000 1.088 511 I CA -0.435 60.936 61.300 0.118 0.000 1.047 511 I CB 1.904 39.957 38.000 0.088 0.000 1.237 511 I HN 0.877 nan 8.210 nan 0.000 0.421 512 G N 8.194 117.076 108.800 0.138 0.000 2.355 512 G HA2 0.518 4.476 3.960 -0.002 0.000 0.276 512 G HA3 0.518 4.476 3.960 -0.002 0.000 0.276 512 G C -0.580 174.413 174.900 0.156 0.000 1.198 512 G CA -0.485 44.711 45.100 0.159 0.000 0.876 512 G HN 0.416 nan 8.290 nan 0.000 0.478 513 M N 1.884 121.623 119.600 0.232 0.000 2.393 513 M HA 0.409 4.888 4.480 -0.002 0.000 0.316 513 M C 0.604 176.991 176.300 0.145 0.000 1.087 513 M CA -0.888 54.495 55.300 0.138 0.000 0.937 513 M CB 1.578 34.189 32.600 0.018 0.000 1.668 513 M HN 0.543 nan 8.290 nan 0.000 0.438 514 G N 1.216 110.062 108.800 0.076 0.000 2.572 514 G HA2 0.525 4.484 3.960 -0.002 0.000 0.261 514 G HA3 0.525 4.484 3.960 -0.002 0.000 0.261 514 G C -0.197 174.740 174.900 0.062 0.000 1.197 514 G CA -0.549 44.589 45.100 0.064 0.000 0.870 514 G HN 0.857 nan 8.290 nan 0.000 0.548 515 A N 0.679 123.530 122.820 0.052 0.000 2.990 515 A HA 0.648 4.966 4.320 -0.002 0.000 0.282 515 A C 1.155 178.751 177.584 0.021 0.000 1.688 515 A CA 0.749 52.810 52.037 0.040 0.000 1.391 515 A CB -1.210 17.809 19.000 0.031 0.000 1.112 515 A HN 2.431 nan 8.150 nan 0.000 0.588 516 G N -0.163 108.646 108.800 0.015 0.000 2.409 516 G HA2 0.455 4.414 3.960 -0.002 0.000 0.421 516 G HA3 0.455 4.414 3.960 -0.002 0.000 0.421 516 G C -0.063 174.838 174.900 0.002 0.000 1.259 516 G CA -0.309 44.794 45.100 0.005 0.000 1.011 516 G HN 1.821 nan 8.290 nan 0.000 0.497 517 A N -0.153 122.667 122.820 -0.000 0.000 2.366 517 A HA 0.597 4.915 4.320 -0.002 0.000 0.272 517 A C 0.772 178.358 177.584 0.002 0.000 1.135 517 A CA 0.963 52.998 52.037 -0.002 0.000 0.804 517 A CB -0.069 18.929 19.000 -0.004 0.000 1.064 517 A HN 1.552 nan 8.150 nan 0.000 0.499 518 D N 2.021 122.422 120.400 0.002 0.000 2.697 518 D HA -0.136 4.502 4.640 -0.002 0.000 0.238 518 D C 0.497 176.801 176.300 0.008 0.000 1.152 518 D CA 0.684 54.686 54.000 0.004 0.000 0.666 518 D CB -0.495 40.307 40.800 0.002 0.000 1.037 518 D HN 0.549 nan 8.370 nan 0.000 0.423 519 M N -0.773 118.834 119.600 0.012 0.000 2.556 519 M HA 0.135 4.614 4.480 -0.002 0.000 0.245 519 M C 1.745 178.054 176.300 0.016 0.000 1.128 519 M CA 1.337 56.646 55.300 0.015 0.000 1.069 519 M CB -0.522 32.090 32.600 0.020 0.000 1.469 519 M HN 0.443 nan 8.290 nan 0.000 0.494 520 G N 0.972 109.782 108.800 0.016 0.000 2.512 520 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.240 520 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.240 520 G C -0.027 174.887 174.900 0.022 0.000 1.246 520 G CA -0.375 44.735 45.100 0.016 0.000 0.919 520 G HN 0.266 nan 8.290 nan 0.000 0.577 521 L N 1.148 122.384 121.223 0.022 0.000 2.731 521 L HA 0.361 4.700 4.340 -0.002 0.000 0.240 521 L C 2.386 179.272 176.870 0.027 0.000 1.120 521 L CA 1.051 55.907 54.840 0.027 0.000 0.913 521 L CB 0.317 42.391 42.059 0.026 0.000 1.213 521 L HN 0.577 nan 8.230 nan 0.000 0.515 522 E N 0.324 120.535 120.200 0.018 0.000 2.060 522 E HA 0.069 4.418 4.350 -0.002 0.000 0.189 522 E C 0.323 176.925 176.600 0.003 0.000 0.974 522 E CA 0.756 57.160 56.400 0.007 0.000 0.808 522 E CB 0.222 29.922 29.700 -0.000 0.000 0.768 522 E HN 0.088 nan 8.360 nan 0.000 0.453 523 K N 1.097 121.505 120.400 0.013 0.000 2.592 523 K HA 0.419 4.738 4.320 -0.002 0.000 0.212 523 K C -0.336 176.284 176.600 0.033 0.000 1.013 523 K CA -0.096 56.198 56.287 0.011 0.000 1.034 523 K CB 1.065 33.571 32.500 0.009 0.000 1.292 523 K HN -0.017 nan 8.250 nan 0.000 0.521 524 L N 0.072 121.321 121.223 0.043 0.000 2.330 524 L HA 0.605 4.944 4.340 -0.002 0.000 0.271 524 L C 0.861 177.773 176.870 0.071 0.000 1.013 524 L CA -1.304 53.580 54.840 0.074 0.000 0.816 524 L CB 1.870 43.982 42.059 0.088 0.000 1.287 524 L HN 0.451 nan 8.230 nan 0.000 0.435 525 G N 1.925 110.797 108.800 0.119 0.000 2.372 525 G HA2 0.484 4.443 3.960 -0.002 0.000 0.283 525 G HA3 0.484 4.443 3.960 -0.002 0.000 0.283 525 G C -0.403 174.502 174.900 0.009 0.000 1.177 525 G CA -0.422 44.688 45.100 0.017 0.000 0.842 525 G HN 0.281 nan 8.290 nan 0.000 0.503 526 I N 2.445 122.907 120.570 -0.180 0.000 2.306 526 I HA 0.330 4.499 4.170 -0.002 0.000 0.288 526 I C -0.683 175.299 176.117 -0.225 0.000 1.036 526 I CA -0.713 60.544 61.300 -0.072 0.000 1.221 526 I CB 0.320 38.312 38.000 -0.013 0.000 1.385 526 I HN 0.190 nan 8.210 nan 0.000 0.472 527 F N 4.655 124.620 119.950 0.025 0.000 2.458 527 F HA 0.404 4.930 4.527 -0.002 0.000 0.330 527 F C 0.574 176.382 175.800 0.013 0.000 1.082 527 F CA -0.941 57.069 58.000 0.016 0.000 0.995 527 F CB 1.587 40.595 39.000 0.014 0.000 1.170 527 F HN 0.009 nan 8.300 nan 0.000 0.478 528 V N 3.541 123.564 119.914 0.183 0.000 2.421 528 V HA 0.014 4.133 4.120 -0.002 0.000 0.271 528 V C 1.038 177.200 176.094 0.112 0.000 1.031 528 V CA 0.030 62.393 62.300 0.104 0.000 1.032 528 V CB 0.715 32.569 31.823 0.053 0.000 1.009 528 V HN 0.825 nan 8.190 nan 0.000 0.477 529 K N 3.137 123.588 120.400 0.084 0.000 2.166 529 K HA 0.083 4.401 4.320 -0.002 0.000 0.201 529 K C 0.540 177.162 176.600 0.037 0.000 1.052 529 K CA 0.786 57.108 56.287 0.059 0.000 0.969 529 K CB 0.419 32.950 32.500 0.051 0.000 0.761 529 K HN 0.670 nan 8.250 nan 0.000 0.459 530 T N 0.254 114.827 114.554 0.032 0.000 2.933 530 T HA 0.364 4.712 4.350 -0.002 0.000 0.305 530 T C -1.763 172.946 174.700 0.015 0.000 1.092 530 T CA -0.641 61.469 62.100 0.017 0.000 1.008 530 T CB 2.046 70.920 68.868 0.010 0.000 1.102 530 T HN -0.194 nan 8.240 nan 0.000 0.469 531 V N 3.916 123.837 119.914 0.011 0.000 2.326 531 V HA 0.392 4.511 4.120 -0.002 0.000 0.281 531 V C 0.712 176.794 176.094 -0.019 0.000 1.015 531 V CA -0.982 61.328 62.300 0.016 0.000 0.823 531 V CB 1.317 33.172 31.823 0.053 0.000 1.009 531 V HN 1.091 nan 8.190 nan 0.000 0.436 532 T N 1.636 116.178 114.554 -0.020 0.000 2.853 532 T HA 0.417 4.766 4.350 -0.002 0.000 0.298 532 T C 0.292 174.909 174.700 -0.137 0.000 0.978 532 T CA 0.194 62.261 62.100 -0.056 0.000 1.152 532 T CB 0.691 69.544 68.868 -0.024 0.000 0.914 532 T HN 1.019 nan 8.240 nan 0.000 0.539 533 E N 1.888 121.945 120.200 -0.238 0.000 2.493 533 E HA 0.417 4.766 4.350 -0.002 0.000 0.255 533 E C 1.500 177.974 176.600 -0.210 0.000 0.999 533 E CA -0.041 56.095 56.400 -0.439 0.000 0.934 533 E CB -0.976 28.541 29.700 -0.305 0.000 0.940 533 E HN 2.070 nan 8.360 nan 0.000 0.473 534 G N 1.567 110.304 108.800 -0.106 0.000 2.199 534 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.254 534 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.254 534 G C 0.962 175.916 174.900 0.091 0.000 0.982 534 G CA 0.596 45.745 45.100 0.081 0.000 0.632 534 G HN 1.691 nan 8.290 nan 0.000 0.529 535 G N -0.799 108.047 108.800 0.077 0.000 2.580 535 G HA2 0.660 4.618 3.960 -0.002 0.000 0.278 535 G HA3 0.660 4.618 3.960 -0.002 0.000 0.278 535 G C 1.322 176.274 174.900 0.088 0.000 1.212 535 G CA 0.827 45.967 45.100 0.067 0.000 0.939 535 G HN 1.240 nan 8.290 nan 0.000 0.513 536 A N 0.213 123.068 122.820 0.058 0.000 1.908 536 A HA 0.093 4.412 4.320 -0.002 0.000 0.218 536 A C 2.721 180.326 177.584 0.034 0.000 1.181 536 A CA 2.614 54.679 52.037 0.047 0.000 0.627 536 A CB -0.812 18.216 19.000 0.048 0.000 0.818 536 A HN 1.265 nan 8.150 nan 0.000 0.445 537 A N -1.352 121.484 122.820 0.027 0.000 1.898 537 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 537 A C 2.136 179.738 177.584 0.030 0.000 1.181 537 A CA 1.673 53.704 52.037 -0.009 0.000 0.620 537 A CB -0.963 18.013 19.000 -0.040 0.000 0.819 537 A HN 0.778 nan 8.150 nan 0.000 0.442 538 H N 0.823 119.880 119.070 -0.020 0.000 2.293 538 H HA -0.161 4.394 4.556 -0.002 0.000 0.300 538 H C 2.316 177.639 175.328 -0.008 0.000 1.082 538 H CA 2.004 58.044 56.048 -0.012 0.000 1.308 538 H CB -0.079 29.678 29.762 -0.007 0.000 1.375 538 H HN 0.606 nan 8.280 nan 0.000 0.495 539 R N 0.398 120.847 120.500 -0.084 0.000 2.189 539 R HA -0.082 4.257 4.340 -0.002 0.000 0.218 539 R C 1.719 177.958 176.300 -0.101 0.000 1.074 539 R CA 1.653 57.672 56.100 -0.135 0.000 0.991 539 R CB -0.340 29.947 30.300 -0.021 0.000 0.883 539 R HN 0.297 nan 8.270 nan 0.000 0.457 540 D N -0.040 120.322 120.400 -0.062 0.000 2.144 540 D HA -0.052 4.587 4.640 -0.002 0.000 0.200 540 D C 1.394 177.657 176.300 -0.061 0.000 0.978 540 D CA 2.498 56.473 54.000 -0.043 0.000 0.833 540 D CB 0.043 40.832 40.800 -0.019 0.000 0.961 540 D HN 0.434 nan 8.370 nan 0.000 0.470 541 G N -0.395 108.351 108.800 -0.089 0.000 2.268 541 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.240 541 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.240 541 G C 1.421 176.295 174.900 -0.044 0.000 1.010 541 G CA 0.468 45.511 45.100 -0.096 0.000 0.618 541 G HN 0.365 nan 8.290 nan 0.000 0.516 542 R N 0.036 120.528 120.500 -0.013 0.000 2.052 542 R HA 0.316 4.654 4.340 -0.002 0.000 0.226 542 R C 1.346 177.700 176.300 0.091 0.000 1.145 542 R CA 0.795 56.916 56.100 0.036 0.000 0.952 542 R CB -0.121 30.234 30.300 0.091 0.000 0.847 542 R HN 0.458 nan 8.270 nan 0.000 0.431 543 I N 2.139 122.740 120.570 0.051 0.000 2.618 543 I HA -0.073 4.096 4.170 -0.002 0.000 0.284 543 I C -0.062 176.076 176.117 0.035 0.000 1.146 543 I CA 0.688 62.002 61.300 0.024 0.000 1.425 543 I CB 0.623 38.547 38.000 -0.126 0.000 1.383 543 I HN 0.221 nan 8.210 nan 0.000 0.562 544 Q N 3.787 123.625 119.800 0.063 0.000 2.484 544 Q HA 0.467 4.806 4.340 -0.002 0.000 0.285 544 Q C -1.013 175.026 176.000 0.065 0.000 1.097 544 Q CA -0.922 54.919 55.803 0.063 0.000 0.802 544 Q CB 2.592 31.370 28.738 0.067 0.000 1.444 544 Q HN 0.361 nan 8.270 nan 0.000 0.429 545 V N 2.666 122.616 119.914 0.059 0.000 2.720 545 V HA -0.122 3.996 4.120 -0.002 0.000 0.307 545 V C 0.312 176.456 176.094 0.084 0.000 1.071 545 V CA 1.221 63.558 62.300 0.062 0.000 1.199 545 V CB -0.175 31.674 31.823 0.043 0.000 0.900 545 V HN 0.915 nan 8.190 nan 0.000 0.494 546 N N 0.959 119.730 118.700 0.119 0.000 2.948 546 N HA -0.147 4.592 4.740 -0.002 0.000 0.239 546 N C -0.246 175.436 175.510 0.288 0.000 0.954 546 N CA 1.231 54.391 53.050 0.184 0.000 0.941 546 N CB -1.031 37.506 38.487 0.083 0.000 1.101 546 N HN 0.841 nan 8.380 nan 0.000 0.579 547 D N 0.366 120.879 120.400 0.188 0.000 2.414 547 D HA 0.242 4.880 4.640 -0.002 0.000 0.242 547 D C 0.192 176.521 176.300 0.049 0.000 1.129 547 D CA -0.159 53.914 54.000 0.122 0.000 0.885 547 D CB 0.578 41.408 40.800 0.051 0.000 1.198 547 D HN 0.165 nan 8.370 nan 0.000 0.437 548 L N 2.807 123.965 121.223 -0.109 0.000 2.276 548 L HA 0.274 4.613 4.340 -0.002 0.000 0.286 548 L C -0.766 175.943 176.870 -0.268 0.000 1.061 548 L CA -0.276 54.315 54.840 -0.414 0.000 0.807 548 L CB 0.648 42.416 42.059 -0.485 0.000 1.177 548 L HN 0.272 nan 8.230 nan 0.000 0.429 549 L N 6.599 127.680 121.223 -0.236 0.000 2.295 549 L HA 0.191 4.529 4.340 -0.002 0.000 0.288 549 L C 0.853 177.661 176.870 -0.102 0.000 1.079 549 L CA -0.446 54.334 54.840 -0.099 0.000 0.830 549 L CB 0.900 42.959 42.059 0.001 0.000 1.200 549 L HN 0.590 nan 8.230 nan 0.000 0.438 550 V N 1.913 121.774 119.914 -0.088 0.000 2.500 550 V HA 0.043 4.162 4.120 -0.002 0.000 0.243 550 V C 0.736 176.811 176.094 -0.031 0.000 1.039 550 V CA 1.035 63.291 62.300 -0.073 0.000 1.053 550 V CB 0.007 31.779 31.823 -0.084 0.000 0.695 550 V HN 0.799 nan 8.190 nan 0.000 0.463 551 E N -0.796 119.395 120.200 -0.016 0.000 2.335 551 E HA 0.558 4.907 4.350 -0.002 0.000 0.280 551 E C -2.080 174.482 176.600 -0.064 0.000 0.918 551 E CA -0.257 56.128 56.400 -0.026 0.000 0.765 551 E CB 2.748 32.429 29.700 -0.031 0.000 1.218 551 E HN -0.011 nan 8.360 nan 0.000 0.425 552 V N 1.966 121.802 119.914 -0.128 0.000 2.623 552 V HA 0.355 4.474 4.120 -0.002 0.000 0.304 552 V C -0.017 175.919 176.094 -0.263 0.000 1.054 552 V CA 0.286 62.395 62.300 -0.318 0.000 0.882 552 V CB 1.261 32.902 31.823 -0.304 0.000 1.002 552 V HN 1.048 nan 8.190 nan 0.000 0.424 553 D N 2.491 122.703 120.400 -0.315 0.000 2.706 553 D HA 0.064 4.703 4.640 -0.002 0.000 0.230 553 D C 1.702 177.930 176.300 -0.120 0.000 1.184 553 D CA 1.715 55.595 54.000 -0.200 0.000 0.628 553 D CB -1.362 39.325 40.800 -0.188 0.000 1.019 553 D HN 2.566 nan 8.370 nan 0.000 0.415 554 G N -1.868 106.872 108.800 -0.100 0.000 2.179 554 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.260 554 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.260 554 G C 0.628 175.510 174.900 -0.031 0.000 0.977 554 G CA 0.979 46.046 45.100 -0.055 0.000 0.641 554 G HN 1.664 nan 8.290 nan 0.000 0.533 555 T N 1.210 115.744 114.554 -0.033 0.000 2.749 555 T HA 0.564 4.913 4.350 -0.002 0.000 0.287 555 T C 0.408 175.135 174.700 0.044 0.000 0.970 555 T CA 0.493 62.608 62.100 0.024 0.000 0.980 555 T CB 1.657 70.543 68.868 0.030 0.000 0.924 555 T HN 0.531 nan 8.240 nan 0.000 0.456 556 S N 2.835 118.573 115.700 0.063 0.000 2.533 556 S HA 0.208 4.677 4.470 -0.002 0.000 0.282 556 S C 0.780 175.447 174.600 0.111 0.000 1.304 556 S CA -0.525 57.706 58.200 0.053 0.000 1.063 556 S CB -0.074 63.141 63.200 0.024 0.000 0.881 556 S HN 0.640 nan 8.310 nan 0.000 0.493 557 L N 5.196 126.462 121.223 0.072 0.000 3.014 557 L HA 0.305 4.644 4.340 -0.002 0.000 0.263 557 L C -0.618 176.268 176.870 0.027 0.000 1.207 557 L CA -0.249 54.648 54.840 0.096 0.000 1.017 557 L CB 0.779 42.880 42.059 0.069 0.000 1.360 557 L HN 0.408 nan 8.230 nan 0.000 0.560 558 V N 1.190 121.105 119.914 0.003 0.000 2.389 558 V HA 0.444 4.563 4.120 -0.002 0.000 0.264 558 V C 1.064 177.153 176.094 -0.009 0.000 1.049 558 V CA 0.065 62.355 62.300 -0.017 0.000 0.932 558 V CB 0.506 32.319 31.823 -0.018 0.000 1.011 558 V HN 0.589 nan 8.190 nan 0.000 0.475 559 G N 4.059 112.857 108.800 -0.004 0.000 2.291 559 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.271 559 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.271 559 G C -0.295 174.584 174.900 -0.035 0.000 1.099 559 G CA 0.124 45.221 45.100 -0.005 0.000 0.919 559 G HN 1.453 nan 8.290 nan 0.000 0.496 560 V N -2.966 116.941 119.914 -0.012 0.000 3.155 560 V HA 0.981 5.100 4.120 -0.002 0.000 0.313 560 V C 0.687 176.803 176.094 0.036 0.000 1.162 560 V CA -0.120 62.159 62.300 -0.034 0.000 1.048 560 V CB 1.612 33.448 31.823 0.022 0.000 1.092 560 V HN 1.288 nan 8.190 nan 0.000 0.447 561 T N -1.486 113.102 114.554 0.056 0.000 2.868 561 T HA 0.261 4.609 4.350 -0.002 0.000 0.292 561 T C 0.811 175.593 174.700 0.136 0.000 1.028 561 T CA 0.531 62.684 62.100 0.089 0.000 1.059 561 T CB 1.253 70.171 68.868 0.083 0.000 0.991 561 T HN 0.913 nan 8.240 nan 0.000 0.531 562 Q N 0.547 120.408 119.800 0.102 0.000 2.124 562 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 562 Q C 2.400 178.454 176.000 0.091 0.000 0.977 562 Q CA 1.724 57.583 55.803 0.094 0.000 0.850 562 Q CB -0.298 28.484 28.738 0.073 0.000 0.901 562 Q HN 0.946 nan 8.270 nan 0.000 0.429 563 S N -0.506 115.250 115.700 0.094 0.000 2.383 563 S HA -0.175 4.294 4.470 -0.002 0.000 0.227 563 S C 1.730 176.387 174.600 0.095 0.000 1.026 563 S CA 0.866 59.113 58.200 0.078 0.000 0.981 563 S CB -0.689 62.554 63.200 0.071 0.000 0.818 563 S HN 0.526 nan 8.310 nan 0.000 0.472 564 F N 2.859 122.813 119.950 0.006 0.000 2.102 564 F HA 0.051 4.576 4.527 -0.002 0.000 0.298 564 F C 2.582 178.382 175.800 -0.001 0.000 1.105 564 F CA 1.180 59.180 58.000 0.000 0.000 1.239 564 F CB -0.833 38.166 39.000 -0.002 0.000 0.991 564 F HN 0.307 nan 8.300 nan 0.000 0.474 565 A N 0.575 123.455 122.820 0.099 0.000 1.883 565 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 565 A C 2.391 179.929 177.584 -0.077 0.000 1.186 565 A CA 2.048 54.085 52.037 -0.000 0.000 0.624 565 A CB -1.650 17.399 19.000 0.080 0.000 0.822 565 A HN 0.541 nan 8.150 nan 0.000 0.444 566 A N -0.997 121.801 122.820 -0.035 0.000 1.933 566 A HA -0.100 4.218 4.320 -0.002 0.000 0.218 566 A C 2.482 180.015 177.584 -0.084 0.000 1.175 566 A CA 2.214 54.230 52.037 -0.036 0.000 0.628 566 A CB -0.926 18.070 19.000 -0.006 0.000 0.814 566 A HN 0.583 nan 8.150 nan 0.000 0.444 567 S N -0.637 114.980 115.700 -0.138 0.000 2.356 567 S HA -0.128 4.341 4.470 -0.002 0.000 0.223 567 S C 1.939 176.401 174.600 -0.230 0.000 1.032 567 S CA 1.593 59.689 58.200 -0.174 0.000 1.005 567 S CB -0.545 62.536 63.200 -0.198 0.000 0.867 567 S HN 0.307 nan 8.310 nan 0.000 0.449 568 V N 2.350 122.047 119.914 -0.361 0.000 2.252 568 V HA -0.206 3.913 4.120 -0.002 0.000 0.249 568 V C 2.437 178.422 176.094 -0.182 0.000 1.056 568 V CA 2.139 64.245 62.300 -0.322 0.000 1.022 568 V CB -0.770 30.816 31.823 -0.394 0.000 0.641 568 V HN 0.490 nan 8.190 nan 0.000 0.445 569 L N -0.886 120.261 121.223 -0.126 0.000 2.093 569 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 569 L C 2.765 179.608 176.870 -0.046 0.000 1.085 569 L CA 1.492 56.298 54.840 -0.056 0.000 0.755 569 L CB -0.595 41.466 42.059 0.004 0.000 0.904 569 L HN 0.221 nan 8.230 nan 0.000 0.435 570 R N 0.009 120.475 120.500 -0.057 0.000 2.115 570 R HA -0.099 4.240 4.340 -0.002 0.000 0.230 570 R C 1.706 177.976 176.300 -0.050 0.000 1.111 570 R CA 1.126 57.200 56.100 -0.042 0.000 0.976 570 R CB -0.239 30.035 30.300 -0.043 0.000 0.870 570 R HN 0.412 nan 8.270 nan 0.000 0.445 571 N N 0.379 119.034 118.700 -0.075 0.000 2.463 571 N HA -0.057 4.682 4.740 -0.002 0.000 0.181 571 N C 0.282 175.749 175.510 -0.071 0.000 1.078 571 N CA 0.647 53.653 53.050 -0.073 0.000 0.902 571 N CB -0.038 38.394 38.487 -0.092 0.000 0.970 571 N HN 0.268 nan 8.380 nan 0.000 0.451 572 T N -0.443 114.064 114.554 -0.077 0.000 2.932 572 T HA 0.236 4.585 4.350 -0.002 0.000 0.312 572 T C 0.108 174.779 174.700 -0.047 0.000 1.071 572 T CA -0.125 61.927 62.100 -0.080 0.000 1.128 572 T CB 1.159 69.967 68.868 -0.101 0.000 0.984 572 T HN -0.142 nan 8.240 nan 0.000 0.549 573 K N 1.257 121.630 120.400 -0.045 0.000 2.508 573 K HA 0.609 4.928 4.320 -0.002 0.000 0.260 573 K C 0.744 177.333 176.600 -0.019 0.000 0.949 573 K CA -0.138 56.134 56.287 -0.025 0.000 0.834 573 K CB 1.766 34.251 32.500 -0.025 0.000 1.365 573 K HN 1.093 nan 8.250 nan 0.000 0.437 574 G N 2.205 111.003 108.800 -0.004 0.000 2.556 574 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.283 574 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.283 574 G C -0.335 174.573 174.900 0.012 0.000 1.177 574 G CA 0.379 45.481 45.100 0.002 0.000 0.978 574 G HN 0.649 nan 8.290 nan 0.000 0.554 575 R N 0.169 120.675 120.500 0.009 0.000 2.248 575 R HA 0.498 4.837 4.340 -0.002 0.000 0.337 575 R C -0.196 176.105 176.300 0.003 0.000 1.106 575 R CA -0.397 55.716 56.100 0.022 0.000 0.959 575 R CB 0.273 30.586 30.300 0.020 0.000 1.075 575 R HN 0.461 nan 8.270 nan 0.000 0.480 576 V N 5.895 125.821 119.914 0.018 0.000 2.465 576 V HA 0.339 4.458 4.120 -0.002 0.000 0.279 576 V C 0.426 176.454 176.094 -0.110 0.000 1.045 576 V CA -0.573 61.673 62.300 -0.090 0.000 0.938 576 V CB 1.325 33.079 31.823 -0.115 0.000 0.986 576 V HN 0.742 nan 8.190 nan 0.000 0.467 577 R N 4.225 124.584 120.500 -0.236 0.000 2.255 577 R HA 0.603 4.941 4.340 -0.002 0.000 0.326 577 R C -1.306 174.807 176.300 -0.311 0.000 0.986 577 R CA -0.166 55.851 56.100 -0.137 0.000 0.847 577 R CB 1.100 31.352 30.300 -0.080 0.000 1.111 577 R HN 0.541 nan 8.270 nan 0.000 0.452 578 F N 1.765 121.695 119.950 -0.034 0.000 2.538 578 F HA 0.475 5.001 4.527 -0.002 0.000 0.325 578 F C 0.167 175.915 175.800 -0.087 0.000 1.066 578 F CA -1.219 56.744 58.000 -0.063 0.000 0.946 578 F CB 1.837 40.793 39.000 -0.074 0.000 1.199 578 F HN 0.211 nan 8.300 nan 0.000 0.473 579 M N 3.880 123.528 119.600 0.081 0.000 2.243 579 M HA 0.574 5.053 4.480 -0.002 0.000 0.324 579 M C -1.641 174.575 176.300 -0.141 0.000 1.031 579 M CA -0.428 54.846 55.300 -0.044 0.000 0.949 579 M CB 0.951 33.524 32.600 -0.044 0.000 1.615 579 M HN 0.280 nan 8.290 nan 0.000 0.430 580 I N 3.372 123.700 120.570 -0.402 0.000 2.509 580 I HA 0.699 4.868 4.170 -0.002 0.000 0.293 580 I C 0.330 176.072 176.117 -0.625 0.000 1.020 580 I CA -0.593 60.349 61.300 -0.597 0.000 1.088 580 I CB 1.433 38.850 38.000 -0.972 0.000 1.267 580 I HN 0.796 nan 8.210 nan 0.000 0.430 581 G N 4.541 113.147 108.800 -0.324 0.000 2.448 581 G HA2 0.722 4.681 3.960 -0.002 0.000 0.324 581 G HA3 0.722 4.681 3.960 -0.002 0.000 0.324 581 G C -0.942 173.965 174.900 0.012 0.000 1.203 581 G CA -0.678 44.348 45.100 -0.124 0.000 0.954 581 G HN 0.603 nan 8.290 nan 0.000 0.480 582 R N 0.426 121.015 120.500 0.149 0.000 2.574 582 R HA 0.584 4.923 4.340 -0.002 0.000 0.288 582 R C 0.509 176.897 176.300 0.148 0.000 1.004 582 R CA -0.234 55.982 56.100 0.193 0.000 0.895 582 R CB 1.101 31.582 30.300 0.302 0.000 1.191 582 R HN 0.702 nan 8.270 nan 0.000 0.444 583 E N 0.000 120.283 120.200 0.139 0.000 2.725 583 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 583 E CA 0.000 56.464 56.400 0.106 0.000 0.976 583 E CB 0.000 29.755 29.700 0.092 0.000 0.812 583 E HN 0.000 nan 8.360 nan 0.000 0.440