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 1xhk_1_B DATA FIRST_RESID 454 DATA SEQUENCE HXEPKVGVIY GLAVLGAGGI GDVTKIIVQI LESKNPGTHL LNISGDIAKH DATA SEQUENCE SITLASALSK KLVAEKKLPL PKKDIDLNNK EIYIQFSQSY SKIDGDSATA DATA SEQUENCE AVCLAIISAL LDIPLKQDFA ITGSLDLSGN VLAIGGVNEK IEAAKRYGFK DATA SEQUENCE RVIIPEANXI DVIETEGIEI IPVKTLDEIV PLVFDLD 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 454 H HA 0.000 nan 4.556 nan 0.000 0.296 454 H C 0.000 175.300 175.328 -0.046 0.000 0.993 454 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 454 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 457 P HA 0.064 nan 4.420 nan 0.000 0.266 457 P C -1.122 176.237 177.300 0.098 0.000 1.193 457 P CA 0.189 63.356 63.100 0.111 0.000 0.770 457 P CB 0.497 32.267 31.700 0.117 0.000 0.836 458 K N 0.903 121.363 120.400 0.100 0.000 2.426 458 K HA 0.486 4.806 4.320 -0.000 0.000 0.251 458 K C -0.882 175.770 176.600 0.088 0.000 0.941 458 K CA -1.180 55.154 56.287 0.079 0.000 0.808 458 K CB 2.313 34.850 32.500 0.061 0.000 1.265 458 K HN 0.109 nan 8.250 nan 0.000 0.432 459 V N 1.554 121.515 119.914 0.079 0.000 2.498 459 V HA 0.306 4.426 4.120 -0.000 0.000 0.279 459 V C 1.157 177.294 176.094 0.072 0.000 1.048 459 V CA 0.728 63.084 62.300 0.093 0.000 0.967 459 V CB 0.721 32.592 31.823 0.080 0.000 0.988 459 V HN 1.107 nan 8.190 nan 0.000 0.473 460 G N 4.071 112.923 108.800 0.088 0.000 2.168 460 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 460 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 460 G C -0.029 174.883 174.900 0.020 0.000 0.977 460 G CA 0.220 45.359 45.100 0.065 0.000 0.659 460 G HN 0.795 nan 8.290 nan 0.000 0.533 461 V N 0.902 120.809 119.914 -0.011 0.000 2.495 461 V HA 0.849 4.969 4.120 -0.000 0.000 0.298 461 V C 0.252 176.241 176.094 -0.174 0.000 1.031 461 V CA -0.571 61.666 62.300 -0.106 0.000 0.871 461 V CB 2.025 33.788 31.823 -0.101 0.000 0.988 461 V HN 0.455 nan 8.190 nan 0.000 0.432 462 I N 3.244 123.621 120.570 -0.321 0.000 3.004 462 I HA 0.542 4.711 4.170 -0.000 0.000 0.305 462 I C -1.889 173.875 176.117 -0.588 0.000 1.312 462 I CA -0.726 60.353 61.300 -0.368 0.000 0.992 462 I CB 2.892 40.778 38.000 -0.190 0.000 1.282 462 I HN 0.572 nan 8.210 nan 0.000 0.449 463 Y N 3.819 123.892 120.300 -0.377 0.000 2.334 463 Y HA 0.623 5.173 4.550 -0.000 0.000 0.336 463 Y C 0.694 176.336 175.900 -0.431 0.000 0.960 463 Y CA -0.382 57.483 58.100 -0.392 0.000 1.164 463 Y CB 1.790 39.985 38.460 -0.442 0.000 1.155 463 Y HN 0.545 nan 8.280 nan 0.000 0.478 464 G N 2.903 111.573 108.800 -0.217 0.000 2.531 464 G HA2 0.720 4.680 3.960 -0.000 0.000 0.313 464 G HA3 0.720 4.680 3.960 -0.000 0.000 0.313 464 G C -1.314 173.483 174.900 -0.172 0.000 1.238 464 G CA -0.846 44.165 45.100 -0.149 0.000 0.994 464 G HN 0.532 nan 8.290 nan 0.000 0.493 465 L N 0.099 121.273 121.223 -0.083 0.000 2.409 465 L HA 0.687 5.026 4.340 -0.000 0.000 0.272 465 L C 0.092 176.907 176.870 -0.092 0.000 0.980 465 L CA -0.776 53.981 54.840 -0.137 0.000 0.826 465 L CB 2.020 44.011 42.059 -0.114 0.000 1.268 465 L HN 0.691 nan 8.230 nan 0.000 0.407 466 A N 2.498 125.156 122.820 -0.269 0.000 2.430 466 A HA 0.918 5.237 4.320 -0.000 0.000 0.300 466 A C -0.820 176.675 177.584 -0.149 0.000 1.124 466 A CA -0.652 51.201 52.037 -0.308 0.000 0.766 466 A CB 2.169 20.619 19.000 -0.918 0.000 1.328 466 A HN 0.492 nan 8.150 nan 0.000 0.424 467 V N -0.104 119.771 119.914 -0.064 0.000 2.378 467 V HA 0.725 4.845 4.120 -0.000 0.000 0.288 467 V C -0.585 175.495 176.094 -0.024 0.000 1.016 467 V CA -0.496 61.787 62.300 -0.028 0.000 0.840 467 V CB 0.237 32.065 31.823 0.008 0.000 0.994 467 V HN 0.678 nan 8.190 nan 0.000 0.431 468 L N 4.838 126.043 121.223 -0.031 0.000 2.334 468 L HA 0.975 5.315 4.340 -0.000 0.000 0.272 468 L C 1.041 177.912 176.870 0.001 0.000 1.020 468 L CA -0.023 54.806 54.840 -0.018 0.000 0.812 468 L CB 1.351 43.391 42.059 -0.033 0.000 1.264 468 L HN 1.164 nan 8.230 nan 0.000 0.439 469 G N 0.744 109.550 108.800 0.010 0.000 2.888 469 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.441 469 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.441 469 G C 0.690 175.599 174.900 0.015 0.000 1.461 469 G CA -0.029 45.079 45.100 0.013 0.000 0.897 469 G HN 1.030 nan 8.290 nan 0.000 0.547 470 A N -0.364 122.465 122.820 0.014 0.000 1.978 470 A HA 0.219 4.539 4.320 -0.000 0.000 0.220 470 A C 2.802 180.394 177.584 0.012 0.000 1.170 470 A CA 2.543 54.588 52.037 0.014 0.000 0.636 470 A CB -0.760 18.248 19.000 0.012 0.000 0.810 470 A HN 2.364 nan 8.150 nan 0.000 0.448 471 G N -1.270 107.536 108.800 0.011 0.000 2.679 471 G HA2 0.325 4.285 3.960 -0.000 0.000 0.212 471 G HA3 0.325 4.285 3.960 -0.000 0.000 0.212 471 G C 1.106 176.012 174.900 0.010 0.000 1.137 471 G CA 0.586 45.691 45.100 0.009 0.000 0.787 471 G HN 1.649 nan 8.290 nan 0.000 0.534 472 G N 0.440 109.246 108.800 0.010 0.000 2.367 472 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.295 472 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.295 472 G C 0.046 174.950 174.900 0.006 0.000 1.019 472 G CA -0.173 44.932 45.100 0.010 0.000 1.224 472 G HN 0.273 nan 8.290 nan 0.000 0.510 473 I N 1.082 121.653 120.570 0.002 0.000 2.352 473 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 473 I C 1.380 177.494 176.117 -0.005 0.000 1.036 473 I CA -0.373 60.929 61.300 0.003 0.000 1.336 473 I CB 0.596 38.599 38.000 0.006 0.000 1.407 473 I HN 0.294 nan 8.210 nan 0.000 0.497 474 G N 4.497 113.298 108.800 0.001 0.000 2.442 474 G HA2 0.353 4.313 3.960 -0.000 0.000 0.249 474 G HA3 0.353 4.313 3.960 -0.000 0.000 0.249 474 G C -0.687 174.215 174.900 0.003 0.000 1.263 474 G CA 0.110 45.205 45.100 -0.009 0.000 0.846 474 G HN 0.657 nan 8.290 nan 0.000 0.555 475 D N 0.053 120.428 120.400 -0.042 0.000 2.623 475 D HA 0.327 4.967 4.640 -0.000 0.000 0.241 475 D C -0.684 175.508 176.300 -0.180 0.000 1.241 475 D CA -0.446 53.537 54.000 -0.029 0.000 0.788 475 D CB 2.017 42.809 40.800 -0.013 0.000 1.413 475 D HN 0.298 nan 8.370 nan 0.000 0.429 476 V N 1.361 121.070 119.914 -0.341 0.000 2.607 476 V HA 0.578 4.697 4.120 -0.000 0.000 0.289 476 V C 0.198 176.085 176.094 -0.346 0.000 1.053 476 V CA 0.056 62.061 62.300 -0.493 0.000 0.996 476 V CB 1.659 32.899 31.823 -0.972 0.000 0.995 476 V HN 0.653 nan 8.190 nan 0.000 0.476 477 T N 4.823 119.218 114.554 -0.266 0.000 2.879 477 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 477 T C -0.433 174.160 174.700 -0.178 0.000 0.993 477 T CA -0.632 61.334 62.100 -0.224 0.000 0.975 477 T CB 1.209 69.859 68.868 -0.363 0.000 0.981 477 T HN 0.645 nan 8.240 nan 0.000 0.439 478 K N 3.867 124.190 120.400 -0.128 0.000 2.297 478 K HA 0.517 4.837 4.320 -0.000 0.000 0.286 478 K C -0.832 175.614 176.600 -0.256 0.000 1.053 478 K CA -0.391 55.726 56.287 -0.284 0.000 0.940 478 K CB 0.409 32.813 32.500 -0.160 0.000 1.019 478 K HN 0.541 nan 8.250 nan 0.000 0.475 479 I N 6.122 126.489 120.570 -0.339 0.000 2.406 479 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 479 I C -0.466 175.593 176.117 -0.097 0.000 0.999 479 I CA -0.816 60.385 61.300 -0.164 0.000 1.124 479 I CB 1.644 39.496 38.000 -0.246 0.000 1.289 479 I HN 0.487 nan 8.210 nan 0.000 0.441 480 I N 6.553 127.144 120.570 0.035 0.000 2.466 480 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 480 I C -0.872 175.300 176.117 0.092 0.000 1.026 480 I CA -0.810 60.507 61.300 0.030 0.000 1.078 480 I CB 2.269 40.281 38.000 0.020 0.000 1.249 480 I HN 0.166 nan 8.210 nan 0.000 0.429 481 V N 6.142 126.105 119.914 0.082 0.000 2.540 481 V HA 0.453 4.573 4.120 -0.000 0.000 0.302 481 V C -0.533 175.626 176.094 0.108 0.000 1.035 481 V CA -0.541 61.827 62.300 0.112 0.000 0.873 481 V CB 1.959 33.845 31.823 0.105 0.000 0.992 481 V HN 0.696 nan 8.190 nan 0.000 0.428 482 Q N 4.663 124.556 119.800 0.155 0.000 2.356 482 Q HA 0.737 5.077 4.340 -0.000 0.000 0.270 482 Q C -1.415 174.729 176.000 0.240 0.000 1.058 482 Q CA -0.594 55.291 55.803 0.137 0.000 0.802 482 Q CB 3.278 32.038 28.738 0.038 0.000 1.303 482 Q HN 0.624 nan 8.270 nan 0.000 0.444 483 I N 2.805 123.478 120.570 0.171 0.000 2.533 483 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 483 I C -1.436 174.770 176.117 0.149 0.000 1.056 483 I CA -0.924 60.484 61.300 0.181 0.000 1.057 483 I CB 1.684 39.749 38.000 0.109 0.000 1.240 483 I HN 0.337 nan 8.210 nan 0.000 0.423 484 L N 5.283 126.617 121.223 0.184 0.000 2.431 484 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 484 L C -0.030 176.904 176.870 0.106 0.000 0.978 484 L CA -0.652 54.269 54.840 0.134 0.000 0.822 484 L CB 1.647 43.799 42.059 0.154 0.000 1.310 484 L HN 0.409 nan 8.230 nan 0.000 0.409 485 E N 1.362 121.603 120.200 0.069 0.000 2.437 485 E HA 0.329 4.679 4.350 -0.000 0.000 0.263 485 E C -0.237 176.397 176.600 0.058 0.000 1.030 485 E CA 0.164 56.595 56.400 0.051 0.000 0.934 485 E CB 1.259 30.980 29.700 0.036 0.000 0.943 485 E HN 0.506 nan 8.360 nan 0.000 0.444 486 S N 1.337 117.064 115.700 0.046 0.000 2.552 486 S HA 0.215 4.684 4.470 -0.000 0.000 0.272 486 S C 0.070 174.688 174.600 0.030 0.000 1.150 486 S CA -0.730 57.498 58.200 0.047 0.000 0.849 486 S CB 1.274 64.515 63.200 0.068 0.000 1.113 486 S HN 0.446 nan 8.310 nan 0.000 0.458 487 K N 0.993 121.410 120.400 0.028 0.000 2.400 487 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 487 K C -0.269 176.341 176.600 0.016 0.000 1.033 487 K CA 0.329 56.627 56.287 0.019 0.000 1.021 487 K CB -0.032 32.479 32.500 0.018 0.000 0.808 487 K HN 0.444 nan 8.250 nan 0.000 0.505 488 N N 1.584 120.298 118.700 0.023 0.000 2.990 488 N HA 0.133 4.873 4.740 -0.000 0.000 0.288 488 N C -2.754 172.760 175.510 0.007 0.000 1.624 488 N CA -1.484 51.577 53.050 0.018 0.000 0.961 488 N CB 1.042 39.550 38.487 0.035 0.000 1.259 488 N HN 0.069 nan 8.380 nan 0.000 0.489 489 P HA 0.290 nan 4.420 nan 0.000 0.268 489 P C 0.348 177.597 177.300 -0.086 0.000 1.208 489 P CA 0.326 63.404 63.100 -0.036 0.000 0.777 489 P CB 1.243 32.925 31.700 -0.030 0.000 0.875 490 G N 0.379 109.089 108.800 -0.150 0.000 2.327 490 G HA2 0.467 4.426 3.960 -0.000 0.000 0.291 490 G HA3 0.467 4.426 3.960 -0.000 0.000 0.291 490 G C -1.311 173.355 174.900 -0.390 0.000 1.290 490 G CA -0.265 44.688 45.100 -0.246 0.000 0.857 490 G HN 0.742 nan 8.290 nan 0.000 0.520 491 T N -2.570 111.687 114.554 -0.495 0.000 2.907 491 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 491 T C -1.129 173.110 174.700 -0.769 0.000 1.043 491 T CA -0.697 61.087 62.100 -0.527 0.000 1.003 491 T CB 2.131 70.835 68.868 -0.274 0.000 1.084 491 T HN 0.747 nan 8.240 nan 0.000 0.483 492 H N 0.681 119.582 119.070 -0.282 0.000 2.970 492 H HA 0.553 5.109 4.556 -0.000 0.000 0.315 492 H C -0.808 174.460 175.328 -0.100 0.000 0.992 492 H CA -0.667 55.268 56.048 -0.188 0.000 1.363 492 H CB 0.986 30.608 29.762 -0.234 0.000 1.532 492 H HN 0.442 nan 8.280 nan 0.000 0.514 493 L N 3.972 125.189 121.223 -0.011 0.000 2.307 493 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 493 L C -0.632 176.220 176.870 -0.030 0.000 1.023 493 L CA -0.710 54.099 54.840 -0.053 0.000 0.810 493 L CB 1.982 43.971 42.059 -0.118 0.000 1.231 493 L HN 0.439 nan 8.230 nan 0.000 0.423 494 L N 4.750 125.947 121.223 -0.043 0.000 2.377 494 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 494 L C -0.488 176.350 176.870 -0.054 0.000 0.991 494 L CA -0.150 54.682 54.840 -0.013 0.000 0.851 494 L CB 0.687 42.772 42.059 0.044 0.000 1.218 494 L HN 0.745 nan 8.230 nan 0.000 0.420 495 N N 3.863 122.533 118.700 -0.049 0.000 2.776 495 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 495 N C -0.704 174.684 175.510 -0.204 0.000 1.111 495 N CA 1.380 54.418 53.050 -0.021 0.000 0.711 495 N CB -1.108 37.449 38.487 0.118 0.000 1.065 495 N HN 0.647 nan 8.380 nan 0.000 0.556 496 I N 0.006 120.368 120.570 -0.347 0.000 2.586 496 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 496 I C 0.199 176.162 176.117 -0.258 0.000 1.147 496 I CA -0.541 60.438 61.300 -0.535 0.000 1.047 496 I CB 1.440 38.797 38.000 -1.071 0.000 1.244 496 I HN 0.168 nan 8.210 nan 0.000 0.429 497 S N 4.623 120.230 115.700 -0.154 0.000 2.576 497 S HA 0.190 4.660 4.470 -0.000 0.000 0.272 497 S C 1.285 175.828 174.600 -0.096 0.000 1.352 497 S CA 0.223 58.370 58.200 -0.089 0.000 1.021 497 S CB 1.397 64.570 63.200 -0.044 0.000 0.887 497 S HN 0.890 nan 8.310 nan 0.000 0.542 498 G N 0.804 109.562 108.800 -0.070 0.000 2.418 498 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 498 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 498 G C 0.919 175.789 174.900 -0.049 0.000 1.158 498 G CA 0.829 45.889 45.100 -0.066 0.000 0.771 498 G HN 0.752 nan 8.290 nan 0.000 0.545 499 D N 0.655 121.033 120.400 -0.036 0.000 2.097 499 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 499 D C 2.562 178.865 176.300 0.007 0.000 0.989 499 D CA 0.536 54.524 54.000 -0.020 0.000 0.827 499 D CB -0.247 40.539 40.800 -0.023 0.000 0.966 499 D HN 0.361 nan 8.370 nan 0.000 0.456 500 I N 0.904 121.469 120.570 -0.009 0.000 2.226 500 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 500 I C 2.420 178.534 176.117 -0.005 0.000 1.100 500 I CA 1.029 62.332 61.300 0.005 0.000 1.374 500 I CB -0.247 37.731 38.000 -0.037 0.000 1.057 500 I HN -0.061 nan 8.210 nan 0.000 0.413 501 A N 0.900 123.688 122.820 -0.053 0.000 1.858 501 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 501 A C 2.422 179.991 177.584 -0.024 0.000 1.190 501 A CA 1.994 53.994 52.037 -0.062 0.000 0.617 501 A CB -0.600 18.338 19.000 -0.103 0.000 0.827 501 A HN 0.349 nan 8.150 nan 0.000 0.443 502 K N -1.090 119.303 120.400 -0.012 0.000 2.032 502 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 502 K C 2.070 178.711 176.600 0.068 0.000 1.048 502 K CA 1.874 58.166 56.287 0.008 0.000 0.927 502 K CB -0.460 32.040 32.500 0.000 0.000 0.712 502 K HN 0.780 nan 8.250 nan 0.000 0.441 503 H N -0.445 118.605 119.070 -0.035 0.000 2.353 503 H HA -0.056 4.499 4.556 -0.000 0.000 0.300 503 H C 1.916 177.233 175.328 -0.018 0.000 1.090 503 H CA 1.456 57.489 56.048 -0.025 0.000 1.327 503 H CB 0.256 30.003 29.762 -0.025 0.000 1.383 503 H HN 0.229 nan 8.280 nan 0.000 0.508 504 S N 0.372 116.039 115.700 -0.055 0.000 2.382 504 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 504 S C 2.192 176.750 174.600 -0.069 0.000 1.027 504 S CA 1.113 59.243 58.200 -0.117 0.000 0.991 504 S CB -0.069 63.102 63.200 -0.048 0.000 0.823 504 S HN 0.368 nan 8.310 nan 0.000 0.469 505 I N 1.097 121.649 120.570 -0.030 0.000 2.286 505 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 505 I C 2.456 178.565 176.117 -0.013 0.000 1.104 505 I CA 1.049 62.338 61.300 -0.018 0.000 1.397 505 I CB -0.734 37.255 38.000 -0.019 0.000 1.072 505 I HN 0.244 nan 8.210 nan 0.000 0.417 506 T N 1.496 116.053 114.554 0.004 0.000 2.720 506 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 506 T C 1.947 176.647 174.700 -0.001 0.000 1.037 506 T CA 1.345 63.458 62.100 0.021 0.000 1.144 506 T CB -0.281 68.635 68.868 0.080 0.000 0.864 506 T HN 0.220 nan 8.240 nan 0.000 0.444 507 L N 0.558 121.751 121.223 -0.050 0.000 2.027 507 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 507 L C 3.035 179.880 176.870 -0.041 0.000 1.074 507 L CA 1.197 55.992 54.840 -0.075 0.000 0.745 507 L CB -0.621 41.323 42.059 -0.191 0.000 0.898 507 L HN 0.223 nan 8.230 nan 0.000 0.433 508 A N -1.024 121.775 122.820 -0.035 0.000 1.933 508 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 508 A C 2.528 180.111 177.584 -0.002 0.000 1.175 508 A CA 1.990 54.023 52.037 -0.008 0.000 0.628 508 A CB -0.673 18.328 19.000 0.003 0.000 0.814 508 A HN 0.380 nan 8.150 nan 0.000 0.444 509 S N -0.413 115.284 115.700 -0.005 0.000 2.348 509 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 509 S C 2.199 176.797 174.600 -0.002 0.000 1.033 509 S CA 1.779 59.978 58.200 -0.002 0.000 1.010 509 S CB -0.490 62.709 63.200 -0.002 0.000 0.891 509 S HN 0.814 nan 8.310 nan 0.000 0.442 510 A N 1.390 124.209 122.820 -0.002 0.000 1.855 510 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 510 A C 2.244 179.827 177.584 -0.001 0.000 1.191 510 A CA 1.378 53.415 52.037 -0.000 0.000 0.613 510 A CB -0.893 18.108 19.000 0.003 0.000 0.829 510 A HN 0.566 nan 8.150 nan 0.000 0.442 511 L N 0.754 121.976 121.223 -0.002 0.000 2.131 511 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 511 L C 2.992 179.863 176.870 0.002 0.000 1.092 511 L CA 1.452 56.293 54.840 0.001 0.000 0.759 511 L CB -0.605 41.456 42.059 0.003 0.000 0.903 511 L HN 0.625 nan 8.230 nan 0.000 0.435 512 S N 0.023 115.723 115.700 0.001 0.000 2.356 512 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 512 S C 1.946 176.537 174.600 -0.015 0.000 1.032 512 S CA 0.872 59.068 58.200 -0.007 0.000 1.005 512 S CB -0.313 62.885 63.200 -0.005 0.000 0.867 512 S HN 0.363 nan 8.310 nan 0.000 0.449 513 K N 1.374 121.768 120.400 -0.010 0.000 2.097 513 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 513 K C 2.389 178.983 176.600 -0.011 0.000 1.049 513 K CA 1.402 57.682 56.287 -0.011 0.000 0.933 513 K CB -0.210 32.286 32.500 -0.007 0.000 0.717 513 K HN 0.477 nan 8.250 nan 0.000 0.442 514 K N 0.932 121.327 120.400 -0.008 0.000 2.002 514 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 514 K C 1.987 178.582 176.600 -0.009 0.000 1.048 514 K CA 1.124 57.408 56.287 -0.006 0.000 0.930 514 K CB -0.011 32.488 32.500 -0.002 0.000 0.714 514 K HN -0.079 nan 8.250 nan 0.000 0.438 515 L N 0.677 121.894 121.223 -0.010 0.000 2.141 515 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 515 L C 2.223 179.077 176.870 -0.027 0.000 1.094 515 L CA 1.020 55.851 54.840 -0.015 0.000 0.763 515 L CB -0.468 41.584 42.059 -0.012 0.000 0.908 515 L HN 0.041 nan 8.230 nan 0.000 0.437 516 V N -0.512 119.382 119.914 -0.033 0.000 2.307 516 V HA -0.253 3.866 4.120 -0.000 0.000 0.245 516 V C 2.650 178.728 176.094 -0.026 0.000 1.045 516 V CA 1.580 63.857 62.300 -0.038 0.000 1.024 516 V CB -1.044 30.756 31.823 -0.039 0.000 0.651 516 V HN 0.479 nan 8.190 nan 0.000 0.449 517 A N -0.411 122.397 122.820 -0.019 0.000 1.972 517 A HA -0.200 4.119 4.320 -0.000 0.000 0.219 517 A C 1.992 179.569 177.584 -0.013 0.000 1.169 517 A CA 1.602 53.630 52.037 -0.014 0.000 0.635 517 A CB -0.374 18.619 19.000 -0.011 0.000 0.810 517 A HN 0.663 nan 8.150 nan 0.000 0.446 518 E N -0.578 119.614 120.200 -0.013 0.000 2.479 518 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 518 E C -0.455 176.138 176.600 -0.012 0.000 1.049 518 E CA -0.024 56.370 56.400 -0.010 0.000 0.870 518 E CB -0.015 29.680 29.700 -0.008 0.000 0.944 518 E HN 0.551 nan 8.360 nan 0.000 0.492 519 K N 0.188 120.578 120.400 -0.018 0.000 3.129 519 K HA -0.246 4.074 4.320 -0.000 0.000 0.273 519 K C 0.461 177.048 176.600 -0.021 0.000 1.123 519 K CA 0.636 56.911 56.287 -0.020 0.000 0.800 519 K CB -1.162 31.329 32.500 -0.015 0.000 1.238 519 K HN 0.087 nan 8.250 nan 0.000 0.492 520 K N 0.113 120.499 120.400 -0.023 0.000 2.354 520 K HA 0.241 4.561 4.320 -0.000 0.000 0.194 520 K C 0.375 176.952 176.600 -0.039 0.000 1.038 520 K CA 0.393 56.669 56.287 -0.019 0.000 1.052 520 K CB 0.485 32.981 32.500 -0.007 0.000 0.861 520 K HN 0.127 nan 8.250 nan 0.000 0.535 521 L N 1.752 122.937 121.223 -0.063 0.000 2.422 521 L HA 0.410 4.749 4.340 -0.000 0.000 0.264 521 L C -2.530 174.281 176.870 -0.098 0.000 0.984 521 L CA -2.415 52.354 54.840 -0.119 0.000 0.819 521 L CB 2.389 44.351 42.059 -0.162 0.000 1.330 521 L HN -0.126 nan 8.230 nan 0.000 0.410 522 P HA 0.118 nan 4.420 nan 0.000 0.272 522 P C -0.660 176.597 177.300 -0.072 0.000 1.230 522 P CA -0.364 62.690 63.100 -0.077 0.000 0.788 522 P CB 0.909 32.563 31.700 -0.076 0.000 0.949 523 L N 3.160 124.354 121.223 -0.049 0.000 2.453 523 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 523 L C -1.296 175.549 176.870 -0.041 0.000 1.182 523 L CA -1.453 53.363 54.840 -0.040 0.000 0.858 523 L CB -0.261 41.782 42.059 -0.027 0.000 1.120 523 L HN 0.341 nan 8.230 nan 0.000 0.474 524 P HA 0.066 nan 4.420 nan 0.000 0.274 524 P C -0.238 177.050 177.300 -0.020 0.000 1.231 524 P CA -0.501 62.579 63.100 -0.033 0.000 0.790 524 P CB 1.322 33.005 31.700 -0.028 0.000 0.951 525 K N 1.001 121.391 120.400 -0.015 0.000 2.076 525 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 525 K C 0.861 177.459 176.600 -0.004 0.000 1.051 525 K CA 0.938 57.221 56.287 -0.008 0.000 0.949 525 K CB 0.135 32.633 32.500 -0.005 0.000 0.726 525 K HN 0.397 nan 8.250 nan 0.000 0.443 526 K N 1.084 121.484 120.400 -0.001 0.000 2.155 526 K HA 0.016 4.335 4.320 -0.000 0.000 0.237 526 K C -0.369 176.232 176.600 0.001 0.000 1.040 526 K CA -0.632 55.657 56.287 0.004 0.000 0.912 526 K CB 0.379 32.885 32.500 0.010 0.000 1.137 526 K HN -0.044 nan 8.250 nan 0.000 0.498 527 D N 1.434 121.836 120.400 0.005 0.000 2.371 527 D HA -0.032 4.608 4.640 -0.000 0.000 0.256 527 D C 0.533 176.834 176.300 0.003 0.000 1.193 527 D CA 0.208 54.210 54.000 0.003 0.000 0.881 527 D CB 0.499 41.302 40.800 0.006 0.000 1.143 527 D HN 0.463 nan 8.370 nan 0.000 0.473 528 I N 2.505 123.074 120.570 -0.002 0.000 3.176 528 I HA -0.125 4.045 4.170 -0.000 0.000 0.275 528 I C 0.349 176.466 176.117 -0.000 0.000 1.298 528 I CA 0.178 61.477 61.300 -0.003 0.000 1.445 528 I CB -0.008 37.986 38.000 -0.010 0.000 1.075 528 I HN 0.402 nan 8.210 nan 0.000 0.482 529 D N 0.338 120.738 120.400 0.001 0.000 2.424 529 D HA 0.004 4.644 4.640 -0.000 0.000 0.244 529 D C 0.880 177.181 176.300 0.003 0.000 1.134 529 D CA 0.434 54.434 54.000 0.001 0.000 0.881 529 D CB 0.907 41.707 40.800 0.000 0.000 1.191 529 D HN 0.156 nan 8.370 nan 0.000 0.445 530 L N 3.074 124.297 121.223 -0.000 0.000 2.590 530 L HA 0.156 4.495 4.340 -0.000 0.000 0.227 530 L C 1.490 178.354 176.870 -0.010 0.000 1.099 530 L CA -0.114 54.725 54.840 -0.001 0.000 0.872 530 L CB -0.083 41.974 42.059 -0.003 0.000 1.088 530 L HN 0.450 nan 8.230 nan 0.000 0.479 531 N N 1.187 119.881 118.700 -0.010 0.000 2.515 531 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 531 N C 0.585 176.087 175.510 -0.013 0.000 1.109 531 N CA 0.569 53.610 53.050 -0.015 0.000 0.903 531 N CB -0.053 38.426 38.487 -0.013 0.000 0.969 531 N HN 0.465 nan 8.380 nan 0.000 0.450 532 N N 0.759 119.456 118.700 -0.005 0.000 2.389 532 N HA 0.023 4.763 4.740 -0.000 0.000 0.260 532 N C -0.363 175.152 175.510 0.008 0.000 1.191 532 N CA -0.160 52.890 53.050 0.000 0.000 0.885 532 N CB 0.261 38.750 38.487 0.004 0.000 1.162 532 N HN 0.144 nan 8.380 nan 0.000 0.512 533 K N -1.288 119.114 120.400 0.003 0.000 2.578 533 K HA 0.390 4.710 4.320 -0.000 0.000 0.287 533 K C -1.293 175.306 176.600 -0.002 0.000 1.010 533 K CA -0.620 55.679 56.287 0.020 0.000 0.889 533 K CB 1.440 33.964 32.500 0.039 0.000 1.514 533 K HN -0.062 nan 8.250 nan 0.000 0.424 534 E N 1.275 121.494 120.200 0.032 0.000 2.174 534 E HA 0.363 4.712 4.350 -0.000 0.000 0.282 534 E C -0.676 175.883 176.600 -0.068 0.000 0.992 534 E CA -0.589 55.777 56.400 -0.056 0.000 0.803 534 E CB 1.245 30.979 29.700 0.056 0.000 1.090 534 E HN 0.311 nan 8.360 nan 0.000 0.396 535 I N 3.577 124.025 120.570 -0.204 0.000 2.354 535 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 535 I C -0.953 175.054 176.117 -0.183 0.000 0.989 535 I CA -0.862 60.391 61.300 -0.079 0.000 1.188 535 I CB 0.620 38.588 38.000 -0.052 0.000 1.342 535 I HN 0.412 nan 8.210 nan 0.000 0.457 536 Y N 6.663 127.020 120.300 0.094 0.000 2.342 536 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 536 Y C -0.031 175.904 175.900 0.059 0.000 0.965 536 Y CA -0.704 57.456 58.100 0.101 0.000 1.159 536 Y CB 1.025 39.538 38.460 0.089 0.000 1.157 536 Y HN 0.338 nan 8.280 nan 0.000 0.486 537 I N 4.686 125.340 120.570 0.139 0.000 2.418 537 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 537 I C -0.948 175.203 176.117 0.057 0.000 1.008 537 I CA -0.842 60.512 61.300 0.089 0.000 1.104 537 I CB 1.829 39.830 38.000 0.001 0.000 1.264 537 I HN 0.575 nan 8.210 nan 0.000 0.438 538 Q N 6.234 126.119 119.800 0.142 0.000 2.372 538 Q HA 0.628 4.968 4.340 -0.000 0.000 0.273 538 Q C -1.842 174.400 176.000 0.405 0.000 1.078 538 Q CA -0.729 55.166 55.803 0.154 0.000 0.806 538 Q CB 2.683 31.497 28.738 0.127 0.000 1.332 538 Q HN 0.489 nan 8.270 nan 0.000 0.435 539 F N 1.296 121.273 119.950 0.046 0.000 2.469 539 F HA 0.216 4.743 4.527 -0.000 0.000 0.332 539 F C 1.446 177.266 175.800 0.033 0.000 1.103 539 F CA -0.999 57.033 58.000 0.052 0.000 0.979 539 F CB 2.320 41.386 39.000 0.110 0.000 1.137 539 F HN 0.931 nan 8.300 nan 0.000 0.463 540 S N 1.435 117.235 115.700 0.166 0.000 2.419 540 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 540 S C 0.171 174.830 174.600 0.099 0.000 1.019 540 S CA 0.732 58.990 58.200 0.096 0.000 0.982 540 S CB -0.364 62.863 63.200 0.045 0.000 0.789 540 S HN 0.743 nan 8.310 nan 0.000 0.490 541 Q N -0.430 119.443 119.800 0.122 0.000 2.426 541 Q HA 0.587 4.927 4.340 -0.000 0.000 0.278 541 Q C -1.614 174.494 176.000 0.180 0.000 1.007 541 Q CA -0.849 55.013 55.803 0.099 0.000 0.850 541 Q CB 1.235 29.985 28.738 0.019 0.000 1.427 541 Q HN 0.007 nan 8.270 nan 0.000 0.391 542 S N 1.280 117.083 115.700 0.171 0.000 2.576 542 S HA 0.269 4.739 4.470 -0.000 0.000 0.276 542 S C -0.696 174.039 174.600 0.225 0.000 1.339 542 S CA -0.306 58.044 58.200 0.250 0.000 1.039 542 S CB 0.056 63.346 63.200 0.149 0.000 0.902 542 S HN 0.391 nan 8.310 nan 0.000 0.516 543 Y N 1.266 121.671 120.300 0.175 0.000 2.298 543 Y HA 0.239 4.788 4.550 -0.000 0.000 0.329 543 Y C 1.436 177.382 175.900 0.076 0.000 1.293 543 Y CA -0.402 57.765 58.100 0.112 0.000 1.388 543 Y CB 0.671 39.210 38.460 0.133 0.000 1.309 543 Y HN 0.723 nan 8.280 nan 0.000 0.544 544 S N 0.652 116.479 115.700 0.210 0.000 2.593 544 S HA 0.131 4.601 4.470 -0.000 0.000 0.269 544 S C 0.729 175.409 174.600 0.132 0.000 1.334 544 S CA -0.710 57.567 58.200 0.128 0.000 1.015 544 S CB 1.138 64.391 63.200 0.088 0.000 0.912 544 S HN 0.744 nan 8.310 nan 0.000 0.541 545 K N 0.522 120.974 120.400 0.085 0.000 2.032 545 K HA -0.129 4.190 4.320 -0.000 0.000 0.209 545 K C 1.968 178.603 176.600 0.060 0.000 1.048 545 K CA 1.881 58.207 56.287 0.065 0.000 0.927 545 K CB -0.785 31.740 32.500 0.041 0.000 0.712 545 K HN 0.834 nan 8.250 nan 0.000 0.441 546 I N -0.977 119.627 120.570 0.057 0.000 2.676 546 I HA -0.099 4.071 4.170 -0.000 0.000 0.259 546 I C 1.515 177.668 176.117 0.061 0.000 1.194 546 I CA 1.628 62.957 61.300 0.048 0.000 1.473 546 I CB -0.052 37.971 38.000 0.038 0.000 1.096 546 I HN -0.055 nan 8.210 nan 0.000 0.443 547 D N 0.692 121.148 120.400 0.094 0.000 2.367 547 D HA 0.130 4.770 4.640 -0.000 0.000 0.207 547 D C 2.305 178.683 176.300 0.129 0.000 1.034 547 D CA 0.812 54.886 54.000 0.123 0.000 0.861 547 D CB 0.018 40.917 40.800 0.166 0.000 0.943 547 D HN 0.333 nan 8.370 nan 0.000 0.515 548 G N 0.710 109.574 108.800 0.107 0.000 2.547 548 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.221 548 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.221 548 G C 1.376 176.208 174.900 -0.112 0.000 1.140 548 G CA 1.135 46.232 45.100 -0.004 0.000 0.760 548 G HN 0.269 nan 8.290 nan 0.000 0.583 549 D N 0.588 120.971 120.400 -0.029 0.000 2.265 549 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 549 D C 2.772 179.044 176.300 -0.047 0.000 0.977 549 D CA 1.333 55.325 54.000 -0.015 0.000 0.871 549 D CB -0.215 40.604 40.800 0.031 0.000 0.925 549 D HN 0.520 nan 8.370 nan 0.000 0.485 550 S N -0.167 115.499 115.700 -0.057 0.000 2.603 550 S HA 0.110 4.580 4.470 -0.000 0.000 0.229 550 S C 1.734 176.264 174.600 -0.116 0.000 0.972 550 S CA 0.503 58.678 58.200 -0.041 0.000 0.935 550 S CB 0.186 63.406 63.200 0.032 0.000 0.769 550 S HN 0.200 nan 8.310 nan 0.000 0.536 551 A N 1.705 124.351 122.820 -0.291 0.000 2.267 551 A HA 0.192 4.512 4.320 -0.000 0.000 0.213 551 A C 2.228 179.715 177.584 -0.162 0.000 1.192 551 A CA 0.806 52.618 52.037 -0.374 0.000 0.851 551 A CB -1.038 17.424 19.000 -0.896 0.000 0.881 551 A HN 0.698 nan 8.150 nan 0.000 0.494 552 T N -1.597 112.891 114.554 -0.110 0.000 2.720 552 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 552 T C 1.947 176.607 174.700 -0.068 0.000 1.037 552 T CA 1.836 63.888 62.100 -0.081 0.000 1.144 552 T CB -0.670 68.134 68.868 -0.106 0.000 0.864 552 T HN 0.549 nan 8.240 nan 0.000 0.444 553 A N 2.150 124.937 122.820 -0.056 0.000 1.883 553 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 553 A C 2.904 180.477 177.584 -0.018 0.000 1.186 553 A CA 2.311 54.328 52.037 -0.033 0.000 0.624 553 A CB -1.531 17.456 19.000 -0.021 0.000 0.822 553 A HN 0.861 nan 8.150 nan 0.000 0.444 554 A N -0.650 122.151 122.820 -0.031 0.000 1.902 554 A HA -0.016 4.303 4.320 -0.000 0.000 0.217 554 A C 2.230 179.806 177.584 -0.013 0.000 1.181 554 A CA 1.872 53.889 52.037 -0.034 0.000 0.623 554 A CB -0.970 17.975 19.000 -0.091 0.000 0.818 554 A HN 0.440 nan 8.150 nan 0.000 0.443 555 V N -0.874 119.044 119.914 0.007 0.000 2.407 555 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 555 V C 2.628 178.748 176.094 0.044 0.000 1.055 555 V CA 1.938 64.278 62.300 0.066 0.000 1.049 555 V CB -1.132 30.757 31.823 0.109 0.000 0.662 555 V HN 0.716 nan 8.190 nan 0.000 0.455 556 C N -0.330 118.980 119.300 0.016 0.000 2.446 556 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 556 C C 2.645 177.676 174.990 0.069 0.000 1.275 556 C CA 0.736 59.767 59.018 0.022 0.000 1.727 556 C CB -1.053 26.682 27.740 -0.008 0.000 2.010 556 C HN 0.517 nan 8.230 nan 0.000 0.486 557 L N 1.007 122.272 121.223 0.069 0.000 2.083 557 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 557 L C 2.836 179.792 176.870 0.144 0.000 1.083 557 L CA 1.580 56.488 54.840 0.113 0.000 0.752 557 L CB -0.650 41.417 42.059 0.013 0.000 0.899 557 L HN 0.351 nan 8.230 nan 0.000 0.433 558 A N 0.012 122.884 122.820 0.086 0.000 1.930 558 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 558 A C 2.202 179.852 177.584 0.110 0.000 1.175 558 A CA 1.208 53.298 52.037 0.088 0.000 0.627 558 A CB -0.500 18.533 19.000 0.055 0.000 0.815 558 A HN 0.335 nan 8.150 nan 0.000 0.443 559 I N -0.355 120.273 120.570 0.097 0.000 2.202 559 I HA -0.233 3.936 4.170 -0.000 0.000 0.242 559 I C 2.282 178.455 176.117 0.093 0.000 1.091 559 I CA 1.245 62.595 61.300 0.083 0.000 1.368 559 I CB -0.311 37.723 38.000 0.057 0.000 1.058 559 I HN 0.284 nan 8.210 nan 0.000 0.410 560 I N 0.023 120.665 120.570 0.119 0.000 2.208 560 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 560 I C 2.798 178.992 176.117 0.128 0.000 1.097 560 I CA 1.515 62.885 61.300 0.116 0.000 1.363 560 I CB -0.358 37.746 38.000 0.174 0.000 1.051 560 I HN 0.243 nan 8.210 nan 0.000 0.413 561 S N 0.546 116.405 115.700 0.264 0.000 2.368 561 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 561 S C 2.163 176.849 174.600 0.144 0.000 1.030 561 S CA 1.527 59.907 58.200 0.300 0.000 0.999 561 S CB -0.165 63.253 63.200 0.364 0.000 0.844 561 S HN 0.473 nan 8.310 nan 0.000 0.459 562 A N 0.985 123.874 122.820 0.114 0.000 1.897 562 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 562 A C 2.128 179.746 177.584 0.057 0.000 1.181 562 A CA 1.323 53.408 52.037 0.081 0.000 0.620 562 A CB -0.848 18.201 19.000 0.083 0.000 0.821 562 A HN 0.534 nan 8.150 nan 0.000 0.443 563 L N -0.901 120.352 121.223 0.051 0.000 2.012 563 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 563 L C 1.671 178.545 176.870 0.006 0.000 1.073 563 L CA 1.735 56.592 54.840 0.028 0.000 0.748 563 L CB -0.360 41.712 42.059 0.023 0.000 0.891 563 L HN 0.285 nan 8.230 nan 0.000 0.431 564 L N -0.560 120.654 121.223 -0.014 0.000 2.628 564 L HA 0.147 4.486 4.340 -0.000 0.000 0.229 564 L C 0.150 177.000 176.870 -0.033 0.000 1.137 564 L CA 0.138 54.950 54.840 -0.048 0.000 0.909 564 L CB -0.752 41.235 42.059 -0.119 0.000 1.137 564 L HN 0.182 nan 8.230 nan 0.000 0.470 565 D N 0.911 121.313 120.400 0.004 0.000 2.697 565 D HA -0.227 4.413 4.640 -0.000 0.000 0.235 565 D C -0.097 176.216 176.300 0.021 0.000 1.167 565 D CA 0.922 54.935 54.000 0.022 0.000 0.656 565 D CB -0.787 40.022 40.800 0.016 0.000 1.025 565 D HN 0.243 nan 8.370 nan 0.000 0.419 566 I N 0.937 121.525 120.570 0.031 0.000 2.378 566 I HA 0.269 4.438 4.170 -0.000 0.000 0.291 566 I C -1.901 174.331 176.117 0.192 0.000 0.992 566 I CA -2.014 59.314 61.300 0.048 0.000 1.154 566 I CB 2.077 40.000 38.000 -0.128 0.000 1.315 566 I HN -0.232 nan 8.210 nan 0.000 0.448 567 P HA 0.057 nan 4.420 nan 0.000 0.268 567 P C -0.975 176.485 177.300 0.267 0.000 1.204 567 P CA -0.304 62.908 63.100 0.187 0.000 0.768 567 P CB 1.308 33.087 31.700 0.131 0.000 0.842 568 L N 4.116 125.460 121.223 0.201 0.000 2.295 568 L HA 0.334 4.674 4.340 -0.000 0.000 0.285 568 L C 0.712 177.682 176.870 0.166 0.000 1.035 568 L CA -0.709 54.212 54.840 0.135 0.000 0.806 568 L CB 0.666 42.772 42.059 0.079 0.000 1.214 568 L HN 0.299 nan 8.230 nan 0.000 0.426 569 K N 3.144 123.669 120.400 0.209 0.000 2.380 569 K HA 0.085 4.405 4.320 -0.000 0.000 0.267 569 K C 0.203 176.990 176.600 0.312 0.000 0.990 569 K CA -0.033 56.408 56.287 0.258 0.000 0.946 569 K CB 0.476 33.127 32.500 0.251 0.000 0.937 569 K HN 0.467 nan 8.250 nan 0.000 0.491 570 Q N 1.637 121.571 119.800 0.223 0.000 2.179 570 Q HA -0.014 4.325 4.340 -0.000 0.000 0.213 570 Q C -0.298 175.792 176.000 0.151 0.000 0.833 570 Q CA 0.242 56.157 55.803 0.187 0.000 0.990 570 Q CB 0.552 29.397 28.738 0.177 0.000 1.132 570 Q HN 0.635 nan 8.270 nan 0.000 0.493 571 D N -0.118 120.420 120.400 0.228 0.000 2.460 571 D HA 0.094 4.734 4.640 -0.000 0.000 0.229 571 D C 0.142 176.677 176.300 0.393 0.000 1.170 571 D CA -0.362 53.750 54.000 0.187 0.000 0.827 571 D CB -0.505 40.359 40.800 0.108 0.000 0.973 571 D HN 0.075 nan 8.370 nan 0.000 0.496 572 F N -1.376 118.739 119.950 0.276 0.000 2.686 572 F HA 0.809 5.336 4.527 -0.000 0.000 0.311 572 F C -1.875 173.784 175.800 -0.234 0.000 1.128 572 F CA -1.673 56.373 58.000 0.076 0.000 0.946 572 F CB 1.066 40.059 39.000 -0.013 0.000 1.336 572 F HN -0.023 nan 8.300 nan 0.000 0.457 573 A N 2.250 124.711 122.820 -0.599 0.000 2.423 573 A HA 0.910 5.230 4.320 -0.000 0.000 0.304 573 A C -1.751 175.718 177.584 -0.191 0.000 1.104 573 A CA -0.931 50.633 52.037 -0.788 0.000 0.757 573 A CB 1.674 20.018 19.000 -1.092 0.000 1.313 573 A HN 1.222 nan 8.150 nan 0.000 0.423 574 I N -0.167 120.318 120.570 -0.142 0.000 2.913 574 I HA 0.691 4.861 4.170 -0.000 0.000 0.302 574 I C -0.934 175.168 176.117 -0.026 0.000 1.246 574 I CA -0.122 61.189 61.300 0.019 0.000 1.010 574 I CB 2.496 40.600 38.000 0.173 0.000 1.259 574 I HN 0.737 nan 8.210 nan 0.000 0.434 575 T N 3.858 118.409 114.554 -0.006 0.000 2.933 575 T HA 0.867 5.216 4.350 -0.000 0.000 0.305 575 T C -0.780 173.921 174.700 0.001 0.000 1.092 575 T CA 0.118 62.219 62.100 0.001 0.000 1.008 575 T CB 1.511 70.383 68.868 0.008 0.000 1.102 575 T HN 1.279 nan 8.240 nan 0.000 0.469 576 G N 1.752 110.550 108.800 -0.003 0.000 2.345 576 G HA2 0.412 4.372 3.960 -0.000 0.000 0.310 576 G HA3 0.412 4.372 3.960 -0.000 0.000 0.310 576 G C -1.027 173.863 174.900 -0.016 0.000 1.476 576 G CA 0.012 45.109 45.100 -0.005 0.000 0.978 576 G HN 0.875 nan 8.290 nan 0.000 0.656 577 S N -1.506 114.188 115.700 -0.010 0.000 2.786 577 S HA 0.968 5.438 4.470 -0.000 0.000 0.307 577 S C -0.438 174.151 174.600 -0.019 0.000 1.121 577 S CA -0.660 57.530 58.200 -0.017 0.000 0.975 577 S CB 1.135 64.341 63.200 0.009 0.000 1.220 577 S HN 0.873 nan 8.310 nan 0.000 0.550 578 L N 1.393 122.596 121.223 -0.033 0.000 2.469 578 L HA 0.528 4.868 4.340 -0.000 0.000 0.256 578 L C -1.622 175.238 176.870 -0.015 0.000 1.006 578 L CA -0.997 53.825 54.840 -0.029 0.000 0.832 578 L CB 2.332 44.361 42.059 -0.050 0.000 1.421 578 L HN 0.742 nan 8.230 nan 0.000 0.410 579 D N 0.088 120.492 120.400 0.005 0.000 2.414 579 D HA 0.357 4.997 4.640 -0.000 0.000 0.241 579 D C 0.678 176.989 176.300 0.018 0.000 1.008 579 D CA -0.780 53.240 54.000 0.034 0.000 1.001 579 D CB 1.249 42.072 40.800 0.039 0.000 1.277 579 D HN 0.401 nan 8.370 nan 0.000 0.538 580 L N -0.061 121.182 121.223 0.035 0.000 2.263 580 L HA -0.160 4.180 4.340 -0.000 0.000 0.216 580 L C 1.804 178.681 176.870 0.012 0.000 1.111 580 L CA 1.175 56.029 54.840 0.022 0.000 0.773 580 L CB -0.388 41.689 42.059 0.031 0.000 0.906 580 L HN 0.357 nan 8.230 nan 0.000 0.439 581 S N -0.884 114.823 115.700 0.012 0.000 2.527 581 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 581 S C 1.514 176.118 174.600 0.006 0.000 0.985 581 S CA 0.735 58.940 58.200 0.008 0.000 0.921 581 S CB 0.542 63.748 63.200 0.009 0.000 0.772 581 S HN 0.661 nan 8.310 nan 0.000 0.529 582 G N 1.880 110.682 108.800 0.004 0.000 2.179 582 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.220 582 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.220 582 G C -0.246 174.655 174.900 0.002 0.000 0.990 582 G CA -0.581 44.521 45.100 0.003 0.000 0.646 582 G HN 0.411 nan 8.290 nan 0.000 0.517 583 N N 0.413 119.115 118.700 0.004 0.000 2.513 583 N HA 0.354 5.094 4.740 -0.000 0.000 0.268 583 N C 0.405 175.916 175.510 0.001 0.000 1.180 583 N CA 0.092 53.144 53.050 0.003 0.000 0.948 583 N CB 1.804 40.294 38.487 0.006 0.000 1.083 583 N HN 0.102 nan 8.380 nan 0.000 0.455 584 V N 3.742 123.655 119.914 -0.001 0.000 2.461 584 V HA 0.226 4.346 4.120 -0.000 0.000 0.275 584 V C 0.694 176.789 176.094 0.001 0.000 1.047 584 V CA -0.476 61.823 62.300 -0.003 0.000 0.955 584 V CB 0.482 32.301 31.823 -0.007 0.000 0.988 584 V HN 0.364 nan 8.190 nan 0.000 0.471 585 L N 4.039 125.264 121.223 0.004 0.000 2.360 585 L HA 0.689 5.029 4.340 -0.000 0.000 0.271 585 L C 0.845 177.720 176.870 0.009 0.000 1.057 585 L CA -0.533 54.313 54.840 0.010 0.000 0.803 585 L CB 1.107 43.178 42.059 0.019 0.000 1.207 585 L HN 0.710 nan 8.230 nan 0.000 0.445 586 A N 2.341 125.168 122.820 0.010 0.000 2.448 586 A HA 0.481 4.801 4.320 -0.000 0.000 0.239 586 A C -0.341 177.251 177.584 0.013 0.000 1.080 586 A CA 0.136 52.179 52.037 0.010 0.000 0.779 586 A CB -0.023 18.983 19.000 0.010 0.000 1.026 586 A HN 0.597 nan 8.150 nan 0.000 0.499 587 I N -2.287 118.292 120.570 0.014 0.000 3.264 587 I HA 0.858 5.028 4.170 -0.000 0.000 0.315 587 I C 0.243 176.373 176.117 0.021 0.000 1.154 587 I CA -0.624 60.688 61.300 0.020 0.000 0.962 587 I CB 1.485 39.498 38.000 0.022 0.000 1.265 587 I HN 0.709 nan 8.210 nan 0.000 0.463 588 G N -0.428 108.389 108.800 0.028 0.000 2.454 588 G HA2 0.556 4.516 3.960 -0.000 0.000 0.329 588 G HA3 0.556 4.516 3.960 -0.000 0.000 0.329 588 G C 0.354 175.270 174.900 0.028 0.000 1.177 588 G CA -0.704 44.412 45.100 0.026 0.000 0.951 588 G HN 1.893 nan 8.290 nan 0.000 0.485 589 G N -0.803 108.010 108.800 0.021 0.000 2.246 589 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.273 589 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.273 589 G C 1.102 176.011 174.900 0.014 0.000 1.055 589 G CA 0.691 45.802 45.100 0.018 0.000 0.851 589 G HN 1.492 nan 8.290 nan 0.000 0.500 590 V N -0.030 119.891 119.914 0.012 0.000 2.407 590 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 590 V C 2.460 178.557 176.094 0.006 0.000 1.055 590 V CA 2.757 65.061 62.300 0.008 0.000 1.049 590 V CB -0.246 31.581 31.823 0.007 0.000 0.662 590 V HN 0.634 nan 8.190 nan 0.000 0.455 591 N N 0.035 118.740 118.700 0.008 0.000 2.171 591 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 591 N C 1.717 177.232 175.510 0.009 0.000 1.021 591 N CA 1.620 54.675 53.050 0.008 0.000 0.854 591 N CB -0.194 38.298 38.487 0.009 0.000 0.994 591 N HN 0.561 nan 8.380 nan 0.000 0.426 592 E N 1.235 121.440 120.200 0.008 0.000 2.110 592 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 592 E C 1.825 178.428 176.600 0.004 0.000 0.988 592 E CA 1.009 57.414 56.400 0.008 0.000 0.804 592 E CB 0.007 29.711 29.700 0.007 0.000 0.745 592 E HN 0.345 nan 8.360 nan 0.000 0.458 593 K N 0.075 120.473 120.400 -0.004 0.000 2.062 593 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 593 K C 2.120 178.707 176.600 -0.022 0.000 1.051 593 K CA 0.889 57.164 56.287 -0.021 0.000 0.941 593 K CB -0.095 32.392 32.500 -0.020 0.000 0.719 593 K HN 0.104 nan 8.250 nan 0.000 0.440 594 I N 1.438 122.003 120.570 -0.008 0.000 2.179 594 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 594 I C 2.214 178.343 176.117 0.019 0.000 1.088 594 I CA 1.157 62.456 61.300 -0.000 0.000 1.357 594 I CB -0.163 37.840 38.000 0.006 0.000 1.051 594 I HN 0.158 nan 8.210 nan 0.000 0.409 595 E N 0.893 121.108 120.200 0.024 0.000 2.110 595 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 595 E C 2.287 178.928 176.600 0.067 0.000 0.988 595 E CA 1.438 57.861 56.400 0.038 0.000 0.804 595 E CB -0.312 29.406 29.700 0.029 0.000 0.745 595 E HN 0.515 nan 8.360 nan 0.000 0.458 596 A N 1.402 124.261 122.820 0.065 0.000 1.898 596 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 596 A C 2.428 180.127 177.584 0.192 0.000 1.181 596 A CA 1.917 54.029 52.037 0.126 0.000 0.620 596 A CB -0.524 18.509 19.000 0.054 0.000 0.819 596 A HN 0.266 nan 8.150 nan 0.000 0.442 597 A N -0.148 122.719 122.820 0.078 0.000 1.902 597 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 597 A C 2.112 179.857 177.584 0.269 0.000 1.181 597 A CA 1.918 54.017 52.037 0.103 0.000 0.623 597 A CB -0.443 18.515 19.000 -0.070 0.000 0.818 597 A HN 0.528 nan 8.150 nan 0.000 0.443 598 K N -0.877 119.616 120.400 0.155 0.000 2.057 598 K HA -0.150 4.169 4.320 -0.000 0.000 0.207 598 K C 2.348 179.019 176.600 0.118 0.000 1.049 598 K CA 1.518 57.879 56.287 0.123 0.000 0.931 598 K CB -0.165 32.377 32.500 0.070 0.000 0.714 598 K HN 0.492 nan 8.250 nan 0.000 0.440 599 R N -0.060 120.522 120.500 0.137 0.000 2.096 599 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 599 R C 1.305 177.609 176.300 0.007 0.000 1.127 599 R CA 1.518 57.657 56.100 0.064 0.000 0.968 599 R CB -0.117 30.219 30.300 0.061 0.000 0.861 599 R HN 0.213 nan 8.270 nan 0.000 0.440 600 Y N -0.435 119.883 120.300 0.031 0.000 2.529 600 Y HA 0.228 4.778 4.550 -0.000 0.000 0.290 600 Y C 1.390 177.155 175.900 -0.225 0.000 1.177 600 Y CA 0.750 58.812 58.100 -0.064 0.000 1.305 600 Y CB 0.614 39.089 38.460 0.024 0.000 1.047 600 Y HN 0.408 nan 8.280 nan 0.000 0.522 601 G N -0.482 108.318 108.800 0.000 0.000 2.147 601 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 601 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 601 G C -0.059 174.736 174.900 -0.174 0.000 1.005 601 G CA -0.433 44.609 45.100 -0.096 0.000 0.713 601 G HN 0.206 nan 8.290 nan 0.000 0.515 602 F N 0.474 120.378 119.950 -0.076 0.000 2.484 602 F HA 0.372 4.899 4.527 -0.000 0.000 0.360 602 F C 1.844 177.604 175.800 -0.067 0.000 1.101 602 F CA 0.336 58.269 58.000 -0.112 0.000 1.251 602 F CB 0.813 39.744 39.000 -0.115 0.000 1.132 602 F HN -0.037 nan 8.300 nan 0.000 0.570 603 K N 1.944 122.402 120.400 0.097 0.000 2.217 603 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 603 K C 0.144 176.805 176.600 0.102 0.000 1.051 603 K CA 1.009 57.335 56.287 0.065 0.000 0.952 603 K CB 0.216 32.731 32.500 0.026 0.000 0.736 603 K HN 0.564 nan 8.250 nan 0.000 0.453 604 R N -0.383 120.212 120.500 0.159 0.000 2.740 604 R HA 0.450 4.790 4.340 -0.000 0.000 0.273 604 R C -1.676 174.702 176.300 0.130 0.000 0.998 604 R CA -0.705 55.472 56.100 0.129 0.000 0.900 604 R CB 2.650 33.022 30.300 0.120 0.000 1.223 604 R HN -0.173 nan 8.270 nan 0.000 0.466 605 V N 3.828 123.786 119.914 0.072 0.000 2.623 605 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 605 V C -1.093 175.023 176.094 0.036 0.000 1.054 605 V CA -0.644 61.677 62.300 0.034 0.000 0.882 605 V CB 1.756 33.574 31.823 -0.010 0.000 1.002 605 V HN 0.619 nan 8.190 nan 0.000 0.424 606 I N 7.968 128.571 120.570 0.056 0.000 2.359 606 I HA 0.572 4.742 4.170 -0.000 0.000 0.294 606 I C -0.071 176.051 176.117 0.009 0.000 0.987 606 I CA -0.528 60.782 61.300 0.018 0.000 1.225 606 I CB 1.524 39.523 38.000 -0.001 0.000 1.366 606 I HN 0.673 nan 8.210 nan 0.000 0.466 607 I N 4.076 124.644 120.570 -0.003 0.000 3.074 607 I HA 0.680 4.850 4.170 -0.000 0.000 0.310 607 I C -2.912 173.202 176.117 -0.005 0.000 1.153 607 I CA -2.891 58.407 61.300 -0.002 0.000 0.993 607 I CB 2.282 40.282 38.000 -0.001 0.000 1.237 607 I HN 0.164 nan 8.210 nan 0.000 0.443 608 P HA 0.146 nan 4.420 nan 0.000 0.271 608 P C 0.053 177.352 177.300 -0.002 0.000 1.216 608 P CA 0.084 63.183 63.100 -0.003 0.000 0.771 608 P CB 0.939 32.639 31.700 0.001 0.000 0.864 609 E N 4.136 124.334 120.200 -0.004 0.000 2.171 609 E HA -0.255 4.094 4.350 -0.000 0.000 0.197 609 E C 1.781 178.381 176.600 -0.000 0.000 0.997 609 E CA 1.927 58.325 56.400 -0.003 0.000 0.810 609 E CB -0.666 29.032 29.700 -0.004 0.000 0.738 609 E HN 0.468 nan 8.360 nan 0.000 0.467 610 A N 0.323 123.144 122.820 0.001 0.000 2.076 610 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 610 A C 1.113 178.699 177.584 0.004 0.000 1.160 610 A CA 1.006 53.045 52.037 0.003 0.000 0.653 610 A CB -0.337 18.665 19.000 0.004 0.000 0.801 610 A HN 0.213 nan 8.150 nan 0.000 0.455 614 D N 1.598 122.001 120.400 0.005 0.000 2.277 614 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 614 D C 0.854 177.158 176.300 0.006 0.000 0.962 614 D CA 0.794 54.797 54.000 0.006 0.000 0.865 614 D CB 0.356 41.160 40.800 0.007 0.000 0.939 614 D HN 0.097 nan 8.370 nan 0.000 0.510 615 V N 2.616 122.534 119.914 0.006 0.000 2.493 615 V HA -0.061 4.059 4.120 -0.000 0.000 0.292 615 V C 0.816 176.913 176.094 0.006 0.000 1.016 615 V CA 0.105 62.408 62.300 0.006 0.000 1.097 615 V CB 0.449 32.275 31.823 0.005 0.000 0.947 615 V HN 0.002 nan 8.190 nan 0.000 0.479 616 I N 4.592 125.166 120.570 0.007 0.000 2.379 616 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 616 I C 0.951 177.072 176.117 0.007 0.000 1.063 616 I CA -0.005 61.299 61.300 0.007 0.000 1.351 616 I CB 0.476 38.481 38.000 0.007 0.000 1.410 616 I HN 0.702 nan 8.210 nan 0.000 0.505 617 E N 4.986 125.190 120.200 0.006 0.000 2.966 617 E HA -0.112 4.237 4.350 -0.000 0.000 0.254 617 E C -0.358 176.246 176.600 0.008 0.000 0.923 617 E CA 0.802 57.206 56.400 0.007 0.000 0.960 617 E CB 0.458 30.161 29.700 0.006 0.000 0.901 617 E HN 0.611 nan 8.360 nan 0.000 0.525 618 T N 2.704 117.264 114.554 0.009 0.000 2.840 618 T HA 0.319 4.669 4.350 -0.000 0.000 0.317 618 T C -1.458 173.249 174.700 0.012 0.000 1.401 618 T CA -0.600 61.506 62.100 0.010 0.000 1.028 618 T CB 1.159 70.034 68.868 0.012 0.000 1.317 618 T HN 0.630 nan 8.240 nan 0.000 0.495 619 E N 0.669 120.876 120.200 0.013 0.000 2.447 619 E HA 0.718 5.067 4.350 -0.000 0.000 0.251 619 E C 0.709 177.319 176.600 0.018 0.000 0.910 619 E CA -0.716 55.693 56.400 0.014 0.000 0.841 619 E CB 1.069 30.776 29.700 0.012 0.000 1.403 619 E HN 1.156 nan 8.360 nan 0.000 0.400 620 G N -0.265 108.546 108.800 0.019 0.000 2.175 620 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.244 620 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.244 620 G C -0.142 174.776 174.900 0.030 0.000 0.982 620 G CA 0.259 45.372 45.100 0.022 0.000 0.641 620 G HN 0.654 nan 8.290 nan 0.000 0.527 621 I N -0.585 120.004 120.570 0.031 0.000 2.842 621 I HA 0.465 4.635 4.170 -0.000 0.000 0.296 621 I C -1.226 174.912 176.117 0.034 0.000 1.538 621 I CA -0.938 60.386 61.300 0.041 0.000 0.994 621 I CB 1.863 39.894 38.000 0.052 0.000 1.372 621 I HN 0.098 nan 8.210 nan 0.000 0.478 622 E N 6.545 126.768 120.200 0.038 0.000 2.089 622 E HA 0.409 4.758 4.350 -0.000 0.000 0.284 622 E C -1.199 175.417 176.600 0.026 0.000 1.023 622 E CA -0.498 55.919 56.400 0.029 0.000 0.819 622 E CB 0.783 30.500 29.700 0.028 0.000 1.076 622 E HN 0.410 nan 8.360 nan 0.000 0.396 623 I N 6.601 127.181 120.570 0.017 0.000 2.312 623 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 623 I C -0.119 176.000 176.117 0.004 0.000 1.031 623 I CA -0.365 60.941 61.300 0.012 0.000 1.293 623 I CB 0.727 38.732 38.000 0.009 0.000 1.403 623 I HN 0.474 nan 8.210 nan 0.000 0.484 624 I N 9.086 129.655 120.570 -0.001 0.000 2.390 624 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 624 I C -2.280 173.827 176.117 -0.017 0.000 1.016 624 I CA -1.950 59.342 61.300 -0.013 0.000 1.151 624 I CB 1.622 39.605 38.000 -0.029 0.000 1.293 624 I HN 0.298 nan 8.210 nan 0.000 0.458 625 P HA 0.250 nan 4.420 nan 0.000 0.284 625 P C -0.856 176.432 177.300 -0.019 0.000 1.253 625 P CA -0.228 62.864 63.100 -0.013 0.000 0.800 625 P CB 1.867 33.562 31.700 -0.008 0.000 0.961 626 V N 0.568 120.470 119.914 -0.019 0.000 2.789 626 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 626 V C 0.858 176.943 176.094 -0.014 0.000 1.073 626 V CA -0.805 61.482 62.300 -0.022 0.000 0.921 626 V CB 2.145 33.948 31.823 -0.034 0.000 1.009 626 V HN 0.628 nan 8.190 nan 0.000 0.426 627 K N 1.100 121.493 120.400 -0.011 0.000 2.360 627 K HA 0.347 4.666 4.320 -0.000 0.000 0.196 627 K C 0.419 177.016 176.600 -0.005 0.000 1.049 627 K CA 0.633 56.916 56.287 -0.006 0.000 1.049 627 K CB 0.821 33.319 32.500 -0.004 0.000 0.881 627 K HN 0.931 nan 8.250 nan 0.000 0.542 628 T N -2.146 112.404 114.554 -0.007 0.000 2.883 628 T HA 0.260 4.610 4.350 -0.000 0.000 0.301 628 T C 0.380 175.078 174.700 -0.003 0.000 1.158 628 T CA -0.987 61.111 62.100 -0.003 0.000 1.007 628 T CB 1.605 70.472 68.868 -0.001 0.000 1.186 628 T HN -0.014 nan 8.240 nan 0.000 0.499 629 L N 0.936 122.161 121.223 0.003 0.000 2.191 629 L HA 0.076 4.415 4.340 -0.000 0.000 0.212 629 L C 1.683 178.566 176.870 0.021 0.000 1.103 629 L CA 1.997 56.845 54.840 0.013 0.000 0.769 629 L CB -1.091 40.982 42.059 0.023 0.000 0.908 629 L HN 0.777 nan 8.230 nan 0.000 0.438 630 D N -0.127 120.282 120.400 0.014 0.000 2.117 630 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 630 D C 2.068 178.373 176.300 0.009 0.000 0.987 630 D CA 1.549 55.558 54.000 0.015 0.000 0.829 630 D CB 0.008 40.812 40.800 0.007 0.000 0.961 630 D HN 0.546 nan 8.370 nan 0.000 0.460 631 E N -0.223 119.975 120.200 -0.004 0.000 2.208 631 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 631 E C 2.214 178.794 176.600 -0.034 0.000 0.988 631 E CA 0.260 56.650 56.400 -0.016 0.000 0.828 631 E CB 0.154 29.842 29.700 -0.020 0.000 0.763 631 E HN 0.349 nan 8.360 nan 0.000 0.478 632 I N 0.671 121.219 120.570 -0.036 0.000 2.233 632 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 632 I C 2.379 178.452 176.117 -0.073 0.000 1.093 632 I CA 0.574 61.826 61.300 -0.081 0.000 1.380 632 I CB -0.339 37.618 38.000 -0.072 0.000 1.067 632 I HN -0.042 nan 8.210 nan 0.000 0.413 633 V N 1.828 121.765 119.914 0.038 0.000 2.236 633 V HA -0.265 3.855 4.120 -0.000 0.000 0.255 633 V C -0.379 175.796 176.094 0.136 0.000 1.068 633 V CA 2.572 64.986 62.300 0.189 0.000 1.044 633 V CB -2.023 29.913 31.823 0.189 0.000 0.653 633 V HN 0.336 nan 8.190 nan 0.000 0.448 634 P HA -0.070 nan 4.420 nan 0.000 0.225 634 P C 1.583 178.863 177.300 -0.033 0.000 1.148 634 P CA 1.183 64.299 63.100 0.026 0.000 0.779 634 P CB -0.036 31.669 31.700 0.008 0.000 0.780 635 L N -1.497 119.660 121.223 -0.110 0.000 2.202 635 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 635 L C 2.119 178.770 176.870 -0.366 0.000 1.083 635 L CA 0.891 55.602 54.840 -0.214 0.000 0.790 635 L CB -0.540 41.363 42.059 -0.260 0.000 0.942 635 L HN -0.060 nan 8.230 nan 0.000 0.452 636 V N -5.272 114.373 119.914 -0.448 0.000 3.621 636 V HA 0.214 4.334 4.120 -0.000 0.000 0.263 636 V C 0.629 176.494 176.094 -0.381 0.000 1.272 636 V CA -0.198 61.732 62.300 -0.617 0.000 1.080 636 V CB -0.286 31.035 31.823 -0.836 0.000 0.816 636 V HN -0.027 nan 8.190 nan 0.000 0.451 637 F N 1.814 121.738 119.950 -0.043 0.000 2.399 637 F HA 0.575 5.101 4.527 -0.001 0.000 0.334 637 F C 0.246 176.054 175.800 0.013 0.000 1.097 637 F CA -0.662 57.343 58.000 0.008 0.000 1.076 637 F CB 1.408 40.410 39.000 0.002 0.000 1.162 637 F HN -0.001 nan 8.300 nan 0.000 0.495 638 D N 4.021 124.585 120.400 0.273 0.000 2.479 638 D HA 0.221 4.861 4.640 -0.000 0.000 0.218 638 D C 0.187 176.564 176.300 0.128 0.000 1.131 638 D CA -0.003 54.091 54.000 0.157 0.000 0.916 638 D CB 0.329 41.209 40.800 0.134 0.000 1.022 638 D HN 0.463 nan 8.370 nan 0.000 0.515 639 L N 2.282 123.562 121.223 0.096 0.000 2.645 639 L HA 0.242 4.581 4.340 -0.000 0.000 0.234 639 L C 0.009 176.900 176.870 0.035 0.000 1.165 639 L CA -0.061 54.809 54.840 0.049 0.000 0.944 639 L CB -0.390 41.690 42.059 0.036 0.000 1.149 639 L HN 0.308 nan 8.230 nan 0.000 0.446 640 D N 0.000 120.426 120.400 0.044 0.000 6.856 640 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 640 D CA 0.000 54.020 54.000 0.033 0.000 0.868 640 D CB 0.000 40.822 40.800 0.036 0.000 0.688 640 D HN 0.000 nan 8.370 nan 0.000 0.683