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 3n4p_1_A DATA FIRST_RESID 429 DATA SEQUENCE LITDQSREEF DILRYSTLNT NAYDYFGKTL YVYLDPAXXX XXXXXGTGVA DATA SEQUENCE AVGAYRHQFL IYGLEHFFLX XXSESSEVAI AECAAHMIIS VLSLHPYLDE DATA SEQUENCE LRIAVEGNTN QAAAVRIACL IRQSVQSSTL IRVLFYHTPD QNHIEQPFYL DATA SEQUENCE MGRDKALAVE QFISRFNSGY IKASQELVSY TIKLSHDPIE YLLEQIQNLH DATA SEQUENCE RXXXXXXXXX XXXXXXXXXX SDDLIIAVIM ATYLCDDIHA IRFRVS 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 429 L HA 0.000 nan 4.340 nan 0.000 0.249 429 L C 0.000 176.883 176.870 0.022 0.000 1.165 429 L CA 0.000 54.853 54.840 0.021 0.000 0.813 429 L CB 0.000 42.067 42.059 0.013 0.000 0.961 430 I N 1.183 121.765 120.570 0.020 0.000 2.428 430 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 430 I C 0.781 176.930 176.117 0.054 0.000 0.985 430 I CA -0.054 61.273 61.300 0.045 0.000 1.260 430 I CB 1.598 39.601 38.000 0.005 0.000 1.389 430 I HN 0.793 nan 8.210 nan 0.000 0.484 431 T N 4.463 119.060 114.554 0.071 0.000 2.913 431 T HA 0.081 4.431 4.350 -0.000 0.000 0.297 431 T C 0.973 175.707 174.700 0.058 0.000 1.029 431 T CA -0.389 61.736 62.100 0.043 0.000 1.104 431 T CB 0.748 69.626 68.868 0.017 0.000 0.964 431 T HN 0.497 nan 8.240 nan 0.000 0.532 432 D N 1.776 122.198 120.400 0.036 0.000 2.097 432 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 432 D C 1.865 178.191 176.300 0.044 0.000 0.989 432 D CA 1.073 55.098 54.000 0.041 0.000 0.827 432 D CB -0.331 40.483 40.800 0.024 0.000 0.966 432 D HN 0.692 nan 8.370 nan 0.000 0.456 433 Q N 0.970 120.781 119.800 0.020 0.000 2.170 433 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 433 Q C 1.913 177.913 176.000 0.000 0.000 0.976 433 Q CA 2.041 57.847 55.803 0.005 0.000 0.858 433 Q CB -0.011 28.716 28.738 -0.017 0.000 0.907 433 Q HN 0.366 nan 8.270 nan 0.000 0.433 434 S N 0.178 115.876 115.700 -0.004 0.000 2.368 434 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 434 S C 1.889 176.519 174.600 0.050 0.000 1.029 434 S CA 0.851 59.002 58.200 -0.081 0.000 0.988 434 S CB -0.398 62.704 63.200 -0.164 0.000 0.838 434 S HN 0.413 nan 8.310 nan 0.000 0.462 435 R N 1.298 121.941 120.500 0.238 0.000 2.103 435 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 435 R C 2.615 179.057 176.300 0.237 0.000 1.142 435 R CA 1.757 58.046 56.100 0.315 0.000 0.960 435 R CB -0.391 30.035 30.300 0.210 0.000 0.858 435 R HN 0.761 nan 8.270 nan 0.000 0.439 436 E N 0.893 121.170 120.200 0.128 0.000 2.047 436 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 436 E C 1.678 178.323 176.600 0.074 0.000 0.987 436 E CA 0.992 57.445 56.400 0.089 0.000 0.799 436 E CB 0.164 29.892 29.700 0.047 0.000 0.752 436 E HN 0.212 nan 8.360 nan 0.000 0.449 437 E N 0.182 120.407 120.200 0.042 0.000 2.097 437 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 437 E C 1.924 178.549 176.600 0.042 0.000 1.000 437 E CA 1.041 57.442 56.400 0.003 0.000 0.804 437 E CB -0.463 29.205 29.700 -0.054 0.000 0.740 437 E HN 0.364 nan 8.360 nan 0.000 0.454 438 F N 2.301 122.222 119.950 -0.047 0.000 2.171 438 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 438 F C 2.041 177.876 175.800 0.059 0.000 1.090 438 F CA 1.667 59.678 58.000 0.018 0.000 1.293 438 F CB -0.060 39.051 39.000 0.185 0.000 1.013 438 F HN -0.085 nan 8.300 nan 0.000 0.486 439 D N 0.508 120.992 120.400 0.139 0.000 2.097 439 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 439 D C 1.860 178.132 176.300 -0.047 0.000 0.984 439 D CA 2.014 56.036 54.000 0.036 0.000 0.826 439 D CB -0.253 40.606 40.800 0.099 0.000 0.973 439 D HN 0.499 nan 8.370 nan 0.000 0.460 440 I N -2.501 118.048 120.570 -0.035 0.000 4.018 440 I HA 0.276 4.446 4.170 -0.000 0.000 0.337 440 I C 0.095 176.165 176.117 -0.078 0.000 1.327 440 I CA -0.205 61.067 61.300 -0.046 0.000 1.100 440 I CB 0.612 38.598 38.000 -0.023 0.000 1.025 440 I HN -0.130 nan 8.210 nan 0.000 0.396 441 L N 3.428 124.583 121.223 -0.113 0.000 2.417 441 L HA 0.560 4.900 4.340 -0.000 0.000 0.259 441 L C -0.894 175.844 176.870 -0.219 0.000 1.023 441 L CA -0.239 54.509 54.840 -0.154 0.000 0.901 441 L CB 0.862 42.831 42.059 -0.149 0.000 1.227 441 L HN 0.299 nan 8.230 nan 0.000 0.454 442 R N 2.681 123.061 120.500 -0.201 0.000 2.711 442 R HA 0.409 4.749 4.340 -0.000 0.000 0.284 442 R C -1.259 174.941 176.300 -0.167 0.000 0.968 442 R CA -0.816 55.175 56.100 -0.183 0.000 0.924 442 R CB 2.033 32.266 30.300 -0.112 0.000 1.162 442 R HN 0.270 nan 8.270 nan 0.000 0.465 443 Y N 1.047 121.305 120.300 -0.070 0.000 2.526 443 Y HA -0.013 4.537 4.550 -0.000 0.000 0.330 443 Y C 0.627 176.531 175.900 0.006 0.000 1.156 443 Y CA 0.493 58.564 58.100 -0.049 0.000 1.419 443 Y CB 0.896 39.327 38.460 -0.050 0.000 1.250 443 Y HN 0.483 nan 8.280 nan 0.000 0.540 444 S N -0.029 115.782 115.700 0.184 0.000 2.577 444 S HA 0.136 4.606 4.470 -0.000 0.000 0.294 444 S C 0.655 175.376 174.600 0.201 0.000 1.161 444 S CA -0.600 57.698 58.200 0.162 0.000 1.143 444 S CB 0.619 63.870 63.200 0.086 0.000 0.991 444 S HN 0.787 nan 8.310 nan 0.000 0.475 445 T N 0.419 115.133 114.554 0.267 0.000 3.113 445 T HA 0.111 4.461 4.350 -0.000 0.000 0.263 445 T C 1.188 176.013 174.700 0.208 0.000 1.143 445 T CA 0.340 62.610 62.100 0.284 0.000 1.090 445 T CB -0.504 68.594 68.868 0.383 0.000 0.922 445 T HN 0.564 nan 8.240 nan 0.000 0.521 446 L N 0.477 121.797 121.223 0.161 0.000 2.567 446 L HA 0.234 4.574 4.340 -0.000 0.000 0.225 446 L C 2.012 178.924 176.870 0.070 0.000 1.119 446 L CA 0.015 54.925 54.840 0.117 0.000 0.871 446 L CB -0.333 41.774 42.059 0.081 0.000 1.036 446 L HN 0.159 nan 8.230 nan 0.000 0.459 447 N N -0.699 118.043 118.700 0.069 0.000 2.331 447 N HA -0.049 4.691 4.740 -0.000 0.000 0.180 447 N C 0.892 176.409 175.510 0.011 0.000 1.019 447 N CA 0.623 53.696 53.050 0.037 0.000 0.881 447 N CB 0.042 38.553 38.487 0.041 0.000 0.972 447 N HN 0.074 nan 8.380 nan 0.000 0.435 448 T N 0.153 114.715 114.554 0.014 0.000 2.907 448 T HA 0.293 4.643 4.350 -0.000 0.000 0.284 448 T C 0.687 175.233 174.700 -0.257 0.000 1.004 448 T CA -0.446 61.610 62.100 -0.072 0.000 1.063 448 T CB 0.865 69.736 68.868 0.004 0.000 0.992 448 T HN 0.098 nan 8.240 nan 0.000 0.483 449 N N 1.136 119.602 118.700 -0.390 0.000 2.143 449 N HA 0.179 4.919 4.740 -0.000 0.000 0.222 449 N C 1.285 176.253 175.510 -0.902 0.000 1.264 449 N CA -0.073 52.579 53.050 -0.662 0.000 0.897 449 N CB 0.709 39.026 38.487 -0.284 0.000 1.092 449 N HN 0.572 nan 8.380 nan 0.000 0.516 450 A N 0.508 122.944 122.820 -0.641 0.000 1.826 450 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 450 A C 0.545 178.004 177.584 -0.209 0.000 1.212 450 A CA 1.536 53.385 52.037 -0.313 0.000 0.605 450 A CB -0.566 18.393 19.000 -0.069 0.000 0.861 450 A HN 0.466 nan 8.150 nan 0.000 0.447 451 Y N -1.735 118.593 120.300 0.046 0.000 4.928 451 Y HA -0.311 4.239 4.550 -0.000 0.000 0.272 451 Y C 0.979 176.998 175.900 0.200 0.000 0.889 451 Y CA 0.367 58.470 58.100 0.005 0.000 1.783 451 Y CB -2.085 36.234 38.460 -0.235 0.000 1.218 451 Y HN 0.497 nan 8.280 nan 0.000 0.500 452 D N 0.013 120.572 120.400 0.266 0.000 2.263 452 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 452 D C 0.899 177.059 176.300 -0.233 0.000 0.971 452 D CA 1.730 55.722 54.000 -0.013 0.000 0.867 452 D CB -0.270 40.429 40.800 -0.168 0.000 0.929 452 D HN 0.604 nan 8.370 nan 0.000 0.492 453 Y N -1.115 119.240 120.300 0.091 0.000 2.555 453 Y HA 0.272 4.822 4.550 -0.000 0.000 0.259 453 Y C -0.037 175.664 175.900 -0.332 0.000 1.179 453 Y CA -0.805 57.185 58.100 -0.184 0.000 1.230 453 Y CB -0.058 38.176 38.460 -0.378 0.000 1.146 453 Y HN -0.199 nan 8.280 nan 0.000 0.526 454 F N 0.414 120.385 119.950 0.035 0.000 2.380 454 F HA 0.501 5.028 4.527 -0.000 0.000 0.325 454 F C 1.249 177.060 175.800 0.017 0.000 1.136 454 F CA -1.016 57.008 58.000 0.040 0.000 1.171 454 F CB 0.495 39.468 39.000 -0.044 0.000 1.230 454 F HN -0.043 nan 8.300 nan 0.000 0.554 455 G N 1.057 110.000 108.800 0.238 0.000 2.476 455 G HA2 0.339 4.299 3.960 -0.000 0.000 0.269 455 G HA3 0.339 4.299 3.960 -0.000 0.000 0.269 455 G C 0.103 175.174 174.900 0.286 0.000 1.195 455 G CA -0.667 44.557 45.100 0.207 0.000 0.843 455 G HN 0.526 nan 8.290 nan 0.000 0.545 456 K N 0.711 121.213 120.400 0.170 0.000 2.455 456 K HA 0.158 4.477 4.320 -0.000 0.000 0.206 456 K C 0.237 176.834 176.600 -0.005 0.000 1.027 456 K CA -0.008 56.348 56.287 0.116 0.000 1.113 456 K CB 0.719 33.258 32.500 0.065 0.000 0.850 456 K HN 0.345 nan 8.250 nan 0.000 0.503 457 T N 2.083 116.643 114.554 0.011 0.000 2.771 457 T HA 0.334 4.683 4.350 -0.000 0.000 0.281 457 T C -0.674 173.936 174.700 -0.149 0.000 0.982 457 T CA -0.558 61.448 62.100 -0.156 0.000 0.978 457 T CB 1.366 70.094 68.868 -0.234 0.000 0.930 457 T HN -0.034 nan 8.240 nan 0.000 0.447 458 L N 4.721 125.783 121.223 -0.268 0.000 2.265 458 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 458 L C -1.367 175.317 176.870 -0.310 0.000 1.058 458 L CA -0.473 54.259 54.840 -0.181 0.000 0.809 458 L CB 0.029 41.952 42.059 -0.227 0.000 1.179 458 L HN 0.561 nan 8.230 nan 0.000 0.429 459 Y N 4.286 124.578 120.300 -0.013 0.000 2.326 459 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 459 Y C -0.109 175.824 175.900 0.054 0.000 1.023 459 Y CA -0.472 57.618 58.100 -0.017 0.000 1.143 459 Y CB 1.606 40.085 38.460 0.032 0.000 1.183 459 Y HN 0.282 nan 8.280 nan 0.000 0.485 460 V N 4.629 124.635 119.914 0.153 0.000 2.588 460 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 460 V C -1.358 174.872 176.094 0.227 0.000 1.042 460 V CA -1.262 61.135 62.300 0.162 0.000 0.877 460 V CB 1.742 33.603 31.823 0.064 0.000 0.996 460 V HN 0.616 nan 8.190 nan 0.000 0.425 461 Y N 6.354 126.717 120.300 0.105 0.000 2.393 461 Y HA 0.838 5.387 4.550 -0.000 0.000 0.341 461 Y C -0.713 175.235 175.900 0.080 0.000 0.988 461 Y CA -0.884 57.262 58.100 0.078 0.000 1.078 461 Y CB 1.706 40.185 38.460 0.033 0.000 1.203 461 Y HN 0.653 nan 8.280 nan 0.000 0.453 462 L N 2.855 123.832 121.223 -0.409 0.000 2.409 462 L HA 0.699 5.038 4.340 -0.000 0.000 0.262 462 L C -1.741 174.826 176.870 -0.505 0.000 0.992 462 L CA -1.090 53.598 54.840 -0.253 0.000 0.817 462 L CB 2.312 44.334 42.059 -0.060 0.000 1.350 462 L HN 0.531 nan 8.230 nan 0.000 0.411 463 D N 2.398 122.685 120.400 -0.187 0.000 2.438 463 D HA 0.508 5.148 4.640 -0.000 0.000 0.257 463 D C -2.525 173.761 176.300 -0.023 0.000 1.148 463 D CA -1.758 52.180 54.000 -0.104 0.000 0.902 463 D CB 1.401 42.260 40.800 0.098 0.000 1.062 463 D HN 0.334 nan 8.370 nan 0.000 0.518 464 P HA 0.199 nan 4.420 nan 0.000 0.267 464 P C -0.632 176.655 177.300 -0.020 0.000 1.201 464 P CA -0.227 62.865 63.100 -0.014 0.000 0.775 464 P CB 0.768 32.456 31.700 -0.019 0.000 0.854 475 T N -1.203 113.155 114.554 -0.325 0.000 2.749 475 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 475 T C 0.556 175.344 174.700 0.146 0.000 0.970 475 T CA 0.092 62.179 62.100 -0.023 0.000 0.980 475 T CB 1.546 70.434 68.868 0.034 0.000 0.924 475 T HN 1.283 nan 8.240 nan 0.000 0.456 476 G N 1.628 110.557 108.800 0.214 0.000 2.389 476 G HA2 0.600 4.560 3.960 -0.000 0.000 0.317 476 G HA3 0.600 4.560 3.960 -0.000 0.000 0.317 476 G C -1.076 173.948 174.900 0.206 0.000 1.137 476 G CA -0.758 44.502 45.100 0.267 0.000 0.870 476 G HN 0.838 nan 8.290 nan 0.000 0.496 477 V N 0.363 120.400 119.914 0.205 0.000 2.760 477 V HA 0.830 4.950 4.120 -0.000 0.000 0.309 477 V C 0.007 176.213 176.094 0.187 0.000 1.077 477 V CA -0.690 61.718 62.300 0.179 0.000 0.910 477 V CB 1.481 33.389 31.823 0.142 0.000 1.008 477 V HN 1.259 nan 8.190 nan 0.000 0.424 478 A N 2.929 125.869 122.820 0.199 0.000 2.475 478 A HA 1.020 5.340 4.320 -0.000 0.000 0.301 478 A C -0.642 177.057 177.584 0.192 0.000 1.059 478 A CA -0.265 51.884 52.037 0.188 0.000 0.710 478 A CB 2.014 21.117 19.000 0.171 0.000 1.288 478 A HN 1.661 nan 8.150 nan 0.000 0.408 479 A N 0.860 123.798 122.820 0.195 0.000 2.356 479 A HA 0.806 5.126 4.320 -0.000 0.000 0.310 479 A C -0.330 177.430 177.584 0.293 0.000 1.075 479 A CA -0.083 52.080 52.037 0.210 0.000 0.746 479 A CB 1.038 20.132 19.000 0.158 0.000 1.221 479 A HN 2.299 nan 8.150 nan 0.000 0.443 480 V N -0.380 119.737 119.914 0.338 0.000 3.130 480 V HA 1.063 5.183 4.120 -0.000 0.000 0.310 480 V C 0.047 176.445 176.094 0.506 0.000 1.158 480 V CA 0.053 62.588 62.300 0.393 0.000 1.029 480 V CB 1.444 33.447 31.823 0.299 0.000 1.057 480 V HN 1.749 nan 8.190 nan 0.000 0.436 481 G N 0.019 109.132 108.800 0.522 0.000 2.827 481 G HA2 0.886 4.846 3.960 -0.000 0.000 0.296 481 G HA3 0.886 4.846 3.960 -0.000 0.000 0.296 481 G C -0.967 174.152 174.900 0.365 0.000 1.362 481 G CA -0.402 45.016 45.100 0.531 0.000 0.809 481 G HN 1.615 nan 8.290 nan 0.000 0.522 482 A N -0.960 122.008 122.820 0.246 0.000 2.303 482 A HA 0.713 5.032 4.320 -0.000 0.000 0.317 482 A C -1.504 176.017 177.584 -0.104 0.000 1.149 482 A CA -0.516 51.503 52.037 -0.029 0.000 0.822 482 A CB 1.067 20.021 19.000 -0.076 0.000 1.131 482 A HN 1.376 nan 8.150 nan 0.000 0.493 483 Y N 2.594 122.638 120.300 -0.426 0.000 2.326 483 Y HA 0.517 5.067 4.550 -0.000 0.000 0.329 483 Y C 0.758 176.368 175.900 -0.484 0.000 0.973 483 Y CA -0.510 57.238 58.100 -0.587 0.000 1.162 483 Y CB 0.750 38.726 38.460 -0.806 0.000 1.147 483 Y HN 1.101 nan 8.280 nan 0.000 0.456 484 R N 1.867 121.741 120.500 -1.044 0.000 3.772 484 R HA -0.354 3.986 4.340 -0.000 0.000 0.480 484 R C 0.000 175.826 176.300 -0.791 0.000 0.241 484 R CA 2.258 57.802 56.100 -0.927 0.000 1.508 484 R CB -1.051 28.631 30.300 -1.031 0.000 0.956 484 R HN 0.944 nan 8.270 nan 0.000 0.583 485 H N 0.938 119.740 119.070 -0.447 0.000 2.519 485 H HA 0.253 4.809 4.556 -0.000 0.000 0.289 485 H C 0.379 175.308 175.328 -0.665 0.000 1.040 485 H CA -0.187 55.573 56.048 -0.479 0.000 1.165 485 H CB 0.372 29.908 29.762 -0.375 0.000 1.462 485 H HN 0.204 nan 8.280 nan 0.000 0.555 486 Q N -0.293 119.156 119.800 -0.585 0.000 2.852 486 Q HA 0.482 4.822 4.340 -0.000 0.000 0.262 486 Q C -1.101 174.409 176.000 -0.818 0.000 1.051 486 Q CA -0.968 54.521 55.803 -0.525 0.000 0.894 486 Q CB 1.893 30.599 28.738 -0.054 0.000 1.381 486 Q HN 0.109 nan 8.270 nan 0.000 0.501 487 F N 0.887 120.921 119.950 0.140 0.000 2.578 487 F HA 0.459 4.986 4.527 -0.000 0.000 0.311 487 F C -1.089 174.783 175.800 0.120 0.000 1.094 487 F CA -1.140 56.928 58.000 0.113 0.000 0.923 487 F CB 1.502 40.590 39.000 0.147 0.000 1.230 487 F HN 0.230 nan 8.300 nan 0.000 0.450 488 L N 1.154 122.475 121.223 0.162 0.000 2.350 488 L HA 0.715 5.055 4.340 -0.000 0.000 0.260 488 L C -0.851 176.010 176.870 -0.014 0.000 1.015 488 L CA -1.760 53.108 54.840 0.047 0.000 0.821 488 L CB 0.941 42.848 42.059 -0.253 0.000 1.370 488 L HN 0.507 nan 8.230 nan 0.000 0.416 489 I N 1.605 122.201 120.570 0.043 0.000 2.312 489 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 489 I C -0.090 176.020 176.117 -0.012 0.000 1.008 489 I CA -0.090 61.273 61.300 0.105 0.000 1.226 489 I CB 1.071 39.215 38.000 0.240 0.000 1.371 489 I HN 0.577 nan 8.210 nan 0.000 0.468 490 Y N 4.399 124.757 120.300 0.096 0.000 2.497 490 Y HA 0.368 4.918 4.550 -0.000 0.000 0.265 490 Y C 1.363 177.295 175.900 0.054 0.000 1.111 490 Y CA -0.167 57.952 58.100 0.031 0.000 1.288 490 Y CB 0.607 39.010 38.460 -0.095 0.000 1.082 490 Y HN 0.562 nan 8.280 nan 0.000 0.536 491 G N -0.175 108.764 108.800 0.232 0.000 2.720 491 G HA2 0.642 4.602 3.960 -0.000 0.000 0.295 491 G HA3 0.642 4.602 3.960 -0.000 0.000 0.295 491 G C -2.060 172.933 174.900 0.155 0.000 1.437 491 G CA -0.676 44.518 45.100 0.157 0.000 0.886 491 G HN -0.047 nan 8.290 nan 0.000 0.509 492 L N 0.831 122.135 121.223 0.135 0.000 2.493 492 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 492 L C -1.030 175.935 176.870 0.157 0.000 0.954 492 L CA -0.919 54.016 54.840 0.158 0.000 0.844 492 L CB 2.610 44.773 42.059 0.175 0.000 1.302 492 L HN 0.399 nan 8.230 nan 0.000 0.405 493 E N 1.436 121.748 120.200 0.187 0.000 2.343 493 E HA 0.413 4.763 4.350 -0.000 0.000 0.270 493 E C -1.497 175.288 176.600 0.308 0.000 0.895 493 E CA -0.631 55.901 56.400 0.219 0.000 0.767 493 E CB 3.168 32.984 29.700 0.194 0.000 1.248 493 E HN 0.534 nan 8.360 nan 0.000 0.440 494 H N 1.810 120.995 119.070 0.191 0.000 3.078 494 H HA 0.329 4.885 4.556 -0.000 0.000 0.319 494 H C -1.631 173.828 175.328 0.218 0.000 0.995 494 H CA -0.523 55.640 56.048 0.191 0.000 1.417 494 H CB 0.644 30.573 29.762 0.278 0.000 1.598 494 H HN 0.342 nan 8.280 nan 0.000 0.515 495 F N 5.753 125.571 119.950 -0.220 0.000 2.507 495 F HA 0.409 4.935 4.527 -0.000 0.000 0.325 495 F C -1.917 173.649 175.800 -0.390 0.000 1.116 495 F CA -0.958 56.958 58.000 -0.141 0.000 0.930 495 F CB 0.825 39.801 39.000 -0.039 0.000 1.146 495 F HN 0.325 nan 8.300 nan 0.000 0.447 496 F N 7.125 126.536 119.950 -0.899 0.000 2.361 496 F HA 0.504 5.031 4.527 -0.000 0.000 0.364 496 F C -0.326 175.020 175.800 -0.755 0.000 1.120 496 F CA -0.421 57.167 58.000 -0.687 0.000 1.102 496 F CB 0.997 39.757 39.000 -0.400 0.000 1.183 496 F HN 0.302 nan 8.300 nan 0.000 0.476 502 E N 0.884 121.092 120.200 0.014 0.000 3.508 502 E HA 0.498 4.848 4.350 -0.000 0.000 0.199 502 E C -0.223 176.392 176.600 0.025 0.000 0.811 502 E CA -0.066 56.343 56.400 0.015 0.000 1.314 502 E CB -0.301 29.404 29.700 0.008 0.000 1.856 502 E HN 0.557 nan 8.360 nan 0.000 0.373 503 S N 0.727 116.438 115.700 0.019 0.000 3.292 503 S HA -0.200 4.270 4.470 -0.000 0.000 0.360 503 S C 1.082 175.706 174.600 0.040 0.000 0.930 503 S CA 0.749 58.962 58.200 0.021 0.000 1.317 503 S CB -1.343 61.865 63.200 0.014 0.000 0.920 503 S HN 0.639 nan 8.310 nan 0.000 0.540 504 S N 1.567 117.293 115.700 0.043 0.000 2.370 504 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 504 S C 1.483 176.127 174.600 0.073 0.000 1.033 504 S CA 1.640 59.883 58.200 0.072 0.000 1.011 504 S CB -0.299 62.927 63.200 0.043 0.000 0.852 504 S HN 0.866 nan 8.310 nan 0.000 0.457 505 E N 0.339 120.560 120.200 0.035 0.000 2.038 505 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 505 E C 2.263 178.871 176.600 0.013 0.000 1.000 505 E CA 1.516 57.928 56.400 0.020 0.000 0.803 505 E CB -0.448 29.253 29.700 0.001 0.000 0.750 505 E HN 0.421 nan 8.360 nan 0.000 0.448 506 V N 1.630 121.549 119.914 0.008 0.000 2.255 506 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 506 V C 2.376 178.460 176.094 -0.017 0.000 1.051 506 V CA 2.010 64.306 62.300 -0.006 0.000 1.018 506 V CB -0.914 30.905 31.823 -0.006 0.000 0.641 506 V HN 0.362 nan 8.190 nan 0.000 0.445 507 A N -0.033 122.799 122.820 0.019 0.000 1.859 507 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 507 A C 2.193 179.693 177.584 -0.142 0.000 1.198 507 A CA 2.385 54.432 52.037 0.016 0.000 0.629 507 A CB -0.701 18.438 19.000 0.231 0.000 0.830 507 A HN 0.500 nan 8.150 nan 0.000 0.446 508 I N -0.346 120.221 120.570 -0.006 0.000 2.194 508 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 508 I C 2.973 179.013 176.117 -0.128 0.000 1.093 508 I CA 1.225 62.479 61.300 -0.076 0.000 1.355 508 I CB -0.373 37.674 38.000 0.079 0.000 1.046 508 I HN 0.404 nan 8.210 nan 0.000 0.413 509 A N 0.010 122.791 122.820 -0.065 0.000 1.933 509 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 509 A C 2.170 179.715 177.584 -0.066 0.000 1.175 509 A CA 1.793 53.807 52.037 -0.038 0.000 0.628 509 A CB -0.443 18.548 19.000 -0.015 0.000 0.814 509 A HN 0.328 nan 8.150 nan 0.000 0.444 510 E N -0.861 119.270 120.200 -0.114 0.000 2.107 510 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 510 E C 2.010 178.517 176.600 -0.154 0.000 0.982 510 E CA 0.902 57.226 56.400 -0.127 0.000 0.809 510 E CB -0.670 28.942 29.700 -0.147 0.000 0.756 510 E HN 0.597 nan 8.360 nan 0.000 0.459 511 C N 0.093 119.220 119.300 -0.288 0.000 2.413 511 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 511 C C 2.726 177.673 174.990 -0.073 0.000 1.228 511 C CA 1.599 60.448 59.018 -0.282 0.000 1.731 511 C CB -1.184 26.138 27.740 -0.697 0.000 2.042 511 C HN 0.499 nan 8.230 nan 0.000 0.468 512 A N 0.508 123.289 122.820 -0.064 0.000 1.883 512 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 512 A C 2.529 180.140 177.584 0.045 0.000 1.186 512 A CA 2.577 54.625 52.037 0.018 0.000 0.624 512 A CB -1.356 17.660 19.000 0.027 0.000 0.822 512 A HN 0.972 nan 8.150 nan 0.000 0.444 513 A N -1.407 121.433 122.820 0.033 0.000 1.902 513 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 513 A C 2.097 179.737 177.584 0.094 0.000 1.181 513 A CA 1.811 53.878 52.037 0.050 0.000 0.623 513 A CB -1.062 17.956 19.000 0.030 0.000 0.818 513 A HN 0.792 nan 8.150 nan 0.000 0.443 514 H N -1.234 117.815 119.070 -0.034 0.000 2.319 514 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 514 H C 2.145 177.536 175.328 0.105 0.000 1.092 514 H CA 1.752 57.778 56.048 -0.038 0.000 1.302 514 H CB -0.103 29.564 29.762 -0.159 0.000 1.373 514 H HN 0.504 nan 8.280 nan 0.000 0.497 515 M N 0.558 120.258 119.600 0.167 0.000 2.117 515 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 515 M C 2.052 178.399 176.300 0.078 0.000 1.065 515 M CA 1.467 56.859 55.300 0.152 0.000 1.114 515 M CB -0.204 32.484 32.600 0.148 0.000 1.361 515 M HN 0.303 nan 8.290 nan 0.000 0.408 516 I N 0.520 121.124 120.570 0.057 0.000 2.179 516 I HA -0.337 3.832 4.170 -0.000 0.000 0.242 516 I C 2.310 178.424 176.117 -0.004 0.000 1.088 516 I CA 1.266 62.572 61.300 0.010 0.000 1.357 516 I CB -0.352 37.646 38.000 -0.003 0.000 1.051 516 I HN 0.299 nan 8.210 nan 0.000 0.409 517 I N 0.025 120.607 120.570 0.019 0.000 2.091 517 I HA -0.365 3.805 4.170 -0.000 0.000 0.239 517 I C 2.671 178.791 176.117 0.005 0.000 1.061 517 I CA 1.604 62.911 61.300 0.013 0.000 1.317 517 I CB -0.432 37.595 38.000 0.045 0.000 1.031 517 I HN 0.163 nan 8.210 nan 0.000 0.401 518 S N 0.281 115.995 115.700 0.024 0.000 2.359 518 S HA -0.191 4.278 4.470 -0.000 0.000 0.223 518 S C 2.086 176.701 174.600 0.026 0.000 1.039 518 S CA 1.645 59.865 58.200 0.033 0.000 1.042 518 S CB -0.498 62.753 63.200 0.086 0.000 0.915 518 S HN 0.239 nan 8.310 nan 0.000 0.439 519 V N 2.046 121.982 119.914 0.037 0.000 2.287 519 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 519 V C 2.202 178.318 176.094 0.038 0.000 1.053 519 V CA 1.622 63.967 62.300 0.073 0.000 1.027 519 V CB -0.713 31.096 31.823 -0.023 0.000 0.646 519 V HN 0.414 nan 8.190 nan 0.000 0.447 520 L N 0.105 121.285 121.223 -0.072 0.000 2.056 520 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 520 L C 2.704 179.503 176.870 -0.119 0.000 1.078 520 L CA 1.852 56.608 54.840 -0.139 0.000 0.749 520 L CB -0.702 41.281 42.059 -0.128 0.000 0.901 520 L HN 0.471 nan 8.230 nan 0.000 0.433 521 S N -0.015 115.640 115.700 -0.075 0.000 2.419 521 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 521 S C 1.810 176.338 174.600 -0.120 0.000 1.019 521 S CA 1.073 59.227 58.200 -0.077 0.000 0.982 521 S CB -0.100 63.076 63.200 -0.039 0.000 0.789 521 S HN 0.394 nan 8.310 nan 0.000 0.490 522 L N -0.336 120.784 121.223 -0.172 0.000 2.513 522 L HA 0.260 4.600 4.340 -0.000 0.000 0.222 522 L C -0.036 176.454 176.870 -0.633 0.000 1.096 522 L CA 0.245 54.870 54.840 -0.358 0.000 0.857 522 L CB -0.023 41.783 42.059 -0.422 0.000 1.026 522 L HN 0.341 nan 8.230 nan 0.000 0.469 523 H N -1.557 117.354 119.070 -0.265 0.000 2.423 523 H HA 0.219 4.774 4.556 -0.000 0.000 0.237 523 H C -1.982 172.947 175.328 -0.665 0.000 1.391 523 H CA -1.862 53.863 56.048 -0.539 0.000 1.453 523 H CB 0.332 29.575 29.762 -0.865 0.000 1.484 523 H HN -0.124 nan 8.280 nan 0.000 0.505 524 P HA -0.206 nan 4.420 nan 0.000 0.223 524 P C 0.984 178.122 177.300 -0.270 0.000 1.144 524 P CA 0.950 63.910 63.100 -0.234 0.000 0.783 524 P CB -0.131 31.509 31.700 -0.100 0.000 0.771 525 Y N -1.536 118.563 120.300 -0.334 0.000 2.497 525 Y HA 0.071 4.621 4.550 -0.000 0.000 0.292 525 Y C 0.755 176.499 175.900 -0.261 0.000 1.137 525 Y CA -0.325 57.536 58.100 -0.399 0.000 1.285 525 Y CB -1.563 36.373 38.460 -0.875 0.000 0.991 525 Y HN -0.193 nan 8.280 nan 0.000 0.556 526 L N 3.248 124.083 121.223 -0.647 0.000 2.360 526 L HA 0.108 4.448 4.340 -0.000 0.000 0.276 526 L C 0.091 176.816 176.870 -0.243 0.000 1.121 526 L CA 0.234 54.824 54.840 -0.416 0.000 0.845 526 L CB 0.549 42.274 42.059 -0.557 0.000 1.143 526 L HN 0.380 nan 8.230 nan 0.000 0.452 527 D N 1.252 121.556 120.400 -0.160 0.000 2.562 527 D HA 0.107 4.746 4.640 -0.000 0.000 0.246 527 D C -0.026 176.201 176.300 -0.122 0.000 1.347 527 D CA -0.239 53.687 54.000 -0.123 0.000 0.800 527 D CB 0.511 41.263 40.800 -0.080 0.000 1.111 527 D HN 0.497 nan 8.370 nan 0.000 0.508 528 E N -0.018 120.087 120.200 -0.158 0.000 2.390 528 E HA 0.556 4.905 4.350 -0.000 0.000 0.277 528 E C -1.758 174.688 176.600 -0.256 0.000 0.939 528 E CA -0.843 55.447 56.400 -0.182 0.000 0.769 528 E CB 2.027 31.617 29.700 -0.183 0.000 1.251 528 E HN 0.023 nan 8.360 nan 0.000 0.450 529 L N 3.083 124.141 121.223 -0.275 0.000 2.362 529 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 529 L C -0.677 175.938 176.870 -0.425 0.000 0.998 529 L CA -0.621 54.019 54.840 -0.334 0.000 0.820 529 L CB 1.666 43.566 42.059 -0.263 0.000 1.270 529 L HN 0.455 nan 8.230 nan 0.000 0.415 530 R N 4.906 125.060 120.500 -0.576 0.000 2.409 530 R HA 0.655 4.994 4.340 -0.000 0.000 0.313 530 R C -1.214 174.897 176.300 -0.315 0.000 0.953 530 R CA -0.493 55.201 56.100 -0.678 0.000 0.849 530 R CB 1.856 31.290 30.300 -1.442 0.000 1.171 530 R HN 0.495 nan 8.270 nan 0.000 0.458 531 I N 1.711 122.236 120.570 -0.074 0.000 2.569 531 I HA 0.536 4.706 4.170 -0.000 0.000 0.296 531 I C -0.448 175.870 176.117 0.336 0.000 1.028 531 I CA -0.890 60.412 61.300 0.003 0.000 1.082 531 I CB 2.259 40.021 38.000 -0.396 0.000 1.264 531 I HN 0.567 nan 8.210 nan 0.000 0.429 532 A N 5.888 128.882 122.820 0.290 0.000 2.343 532 A HA 0.769 5.089 4.320 -0.000 0.000 0.308 532 A C -1.062 176.536 177.584 0.024 0.000 1.092 532 A CA -0.486 51.673 52.037 0.203 0.000 0.751 532 A CB 1.352 20.398 19.000 0.076 0.000 1.203 532 A HN 0.403 nan 8.150 nan 0.000 0.452 533 V N 2.689 122.662 119.914 0.098 0.000 2.378 533 V HA 0.330 4.449 4.120 -0.000 0.000 0.288 533 V C 0.128 176.227 176.094 0.008 0.000 1.016 533 V CA -0.560 61.736 62.300 -0.006 0.000 0.840 533 V CB 1.188 33.068 31.823 0.093 0.000 0.994 533 V HN 1.029 nan 8.190 nan 0.000 0.431 534 E N 3.655 123.762 120.200 -0.155 0.000 2.360 534 E HA 0.426 4.776 4.350 -0.000 0.000 0.269 534 E C 0.894 177.494 176.600 0.000 0.000 1.022 534 E CA 0.498 56.908 56.400 0.016 0.000 0.887 534 E CB 1.329 31.047 29.700 0.031 0.000 0.990 534 E HN 0.726 nan 8.360 nan 0.000 0.426 535 G N 3.990 112.786 108.800 -0.007 0.000 3.993 535 G HA2 0.024 3.984 3.960 -0.000 0.000 0.294 535 G HA3 0.024 3.984 3.960 -0.000 0.000 0.294 535 G C -0.483 174.277 174.900 -0.234 0.000 1.043 535 G CA -0.570 44.413 45.100 -0.194 0.000 0.839 535 G HN 0.463 nan 8.290 nan 0.000 0.516 536 N N 2.063 120.691 118.700 -0.120 0.000 2.417 536 N HA 0.199 4.939 4.740 -0.000 0.000 0.272 536 N C 1.137 176.576 175.510 -0.117 0.000 1.304 536 N CA 1.256 54.241 53.050 -0.108 0.000 0.906 536 N CB 0.548 39.000 38.487 -0.057 0.000 1.135 536 N HN 0.331 nan 8.380 nan 0.000 0.483 537 T N -0.626 113.844 114.554 -0.139 0.000 11.811 537 T HA -0.229 4.121 4.350 -0.000 0.000 0.388 537 T C 0.324 174.937 174.700 -0.146 0.000 1.661 537 T CA 0.547 62.575 62.100 -0.120 0.000 2.701 537 T CB -0.968 67.852 68.868 -0.081 0.000 2.550 537 T HN 0.562 nan 8.240 nan 0.000 0.719 538 N N 1.676 120.274 118.700 -0.170 0.000 2.918 538 N HA 0.378 5.118 4.740 -0.000 0.000 0.270 538 N C 0.969 176.322 175.510 -0.261 0.000 1.536 538 N CA -0.108 52.836 53.050 -0.176 0.000 0.877 538 N CB 0.917 39.336 38.487 -0.113 0.000 1.190 538 N HN 0.528 nan 8.380 nan 0.000 0.492 539 Q N 0.590 120.150 119.800 -0.400 0.000 2.096 539 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 539 Q C 1.898 177.724 176.000 -0.291 0.000 0.993 539 Q CA 2.545 57.963 55.803 -0.641 0.000 0.862 539 Q CB 0.039 28.316 28.738 -0.769 0.000 0.915 539 Q HN 0.609 nan 8.270 nan 0.000 0.416 540 A N 0.778 123.500 122.820 -0.163 0.000 1.883 540 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 540 A C 2.266 179.810 177.584 -0.067 0.000 1.186 540 A CA 1.835 53.826 52.037 -0.078 0.000 0.624 540 A CB -0.920 18.044 19.000 -0.059 0.000 0.822 540 A HN 0.438 nan 8.150 nan 0.000 0.444 541 A N -0.439 122.332 122.820 -0.082 0.000 1.929 541 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 541 A C 2.484 180.036 177.584 -0.055 0.000 1.176 541 A CA 1.737 53.738 52.037 -0.060 0.000 0.628 541 A CB -0.973 17.993 19.000 -0.056 0.000 0.816 541 A HN 1.083 nan 8.150 nan 0.000 0.444 542 A N -0.383 122.393 122.820 -0.074 0.000 1.940 542 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 542 A C 2.188 179.765 177.584 -0.012 0.000 1.176 542 A CA 1.965 53.979 52.037 -0.038 0.000 0.631 542 A CB -0.822 18.153 19.000 -0.042 0.000 0.814 542 A HN 0.396 nan 8.150 nan 0.000 0.446 543 V N -0.292 119.618 119.914 -0.008 0.000 2.379 543 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 543 V C 2.572 178.623 176.094 -0.070 0.000 1.044 543 V CA 1.985 64.276 62.300 -0.016 0.000 1.036 543 V CB -0.768 31.080 31.823 0.043 0.000 0.664 543 V HN 0.522 nan 8.190 nan 0.000 0.453 544 R N -0.228 120.242 120.500 -0.050 0.000 2.092 544 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 544 R C 2.241 178.508 176.300 -0.055 0.000 1.119 544 R CA 1.458 57.528 56.100 -0.051 0.000 0.970 544 R CB -0.389 29.891 30.300 -0.034 0.000 0.864 544 R HN 0.434 nan 8.270 nan 0.000 0.440 545 I N 0.728 121.271 120.570 -0.045 0.000 2.252 545 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 545 I C 2.666 178.762 176.117 -0.036 0.000 1.102 545 I CA 1.107 62.391 61.300 -0.027 0.000 1.385 545 I CB -0.469 37.526 38.000 -0.009 0.000 1.064 545 I HN 0.162 nan 8.210 nan 0.000 0.414 546 A N 0.042 122.800 122.820 -0.104 0.000 1.884 546 A HA -0.363 3.957 4.320 -0.000 0.000 0.219 546 A C 2.569 179.931 177.584 -0.370 0.000 1.197 546 A CA 2.365 54.203 52.037 -0.332 0.000 0.637 546 A CB -1.539 17.071 19.000 -0.650 0.000 0.827 546 A HN 0.641 nan 8.150 nan 0.000 0.450 547 C N -0.471 118.671 119.300 -0.264 0.000 2.432 547 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 547 C C 2.680 177.639 174.990 -0.051 0.000 1.249 547 C CA 1.144 60.070 59.018 -0.154 0.000 1.725 547 C CB -1.695 25.978 27.740 -0.111 0.000 2.028 547 C HN 0.577 nan 8.230 nan 0.000 0.477 548 L N 0.587 121.789 121.223 -0.034 0.000 2.012 548 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 548 L C 2.548 179.436 176.870 0.029 0.000 1.073 548 L CA 1.810 56.647 54.840 -0.004 0.000 0.748 548 L CB -0.695 41.358 42.059 -0.010 0.000 0.891 548 L HN 0.344 nan 8.230 nan 0.000 0.431 549 I N -0.564 120.044 120.570 0.064 0.000 2.286 549 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 549 I C 2.932 179.147 176.117 0.164 0.000 1.115 549 I CA 1.209 62.583 61.300 0.123 0.000 1.392 549 I CB -0.298 37.825 38.000 0.205 0.000 1.065 549 I HN 0.250 nan 8.210 nan 0.000 0.418 550 R N 0.727 121.360 120.500 0.222 0.000 2.066 550 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 550 R C 2.307 178.676 176.300 0.114 0.000 1.131 550 R CA 1.562 57.805 56.100 0.238 0.000 0.955 550 R CB -0.147 30.309 30.300 0.260 0.000 0.851 550 R HN 0.422 nan 8.270 nan 0.000 0.432 551 Q N -0.067 119.774 119.800 0.068 0.000 2.030 551 Q HA -0.153 4.186 4.340 -0.000 0.000 0.204 551 Q C 2.164 178.182 176.000 0.030 0.000 0.986 551 Q CA 2.315 58.141 55.803 0.038 0.000 0.843 551 Q CB -0.066 28.682 28.738 0.017 0.000 0.904 551 Q HN 0.398 nan 8.270 nan 0.000 0.420 552 S N 0.563 116.279 115.700 0.028 0.000 2.368 552 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 552 S C 2.228 176.840 174.600 0.021 0.000 1.029 552 S CA 1.246 59.454 58.200 0.014 0.000 0.988 552 S CB -0.491 62.710 63.200 0.003 0.000 0.838 552 S HN 0.110 nan 8.310 nan 0.000 0.462 553 V N 2.369 122.304 119.914 0.035 0.000 2.295 553 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 553 V C 2.582 178.685 176.094 0.015 0.000 1.049 553 V CA 1.870 64.184 62.300 0.023 0.000 1.024 553 V CB -0.886 30.950 31.823 0.023 0.000 0.648 553 V HN 0.496 nan 8.190 nan 0.000 0.447 554 Q N 0.047 119.863 119.800 0.026 0.000 2.291 554 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 554 Q C 2.312 178.318 176.000 0.010 0.000 0.970 554 Q CA 1.558 57.371 55.803 0.018 0.000 0.876 554 Q CB -0.195 28.561 28.738 0.028 0.000 0.935 554 Q HN 0.688 nan 8.270 nan 0.000 0.455 555 S N 0.022 115.727 115.700 0.009 0.000 2.453 555 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 555 S C 1.875 176.475 174.600 -0.001 0.000 1.005 555 S CA 0.900 59.102 58.200 0.003 0.000 0.949 555 S CB 0.103 63.303 63.200 -0.001 0.000 0.774 555 S HN 0.198 nan 8.310 nan 0.000 0.510 556 S N -0.005 115.695 115.700 0.000 0.000 2.456 556 S HA 0.190 4.660 4.470 -0.000 0.000 0.224 556 S C 0.796 175.392 174.600 -0.007 0.000 1.035 556 S CA 0.324 58.523 58.200 -0.001 0.000 0.940 556 S CB 0.405 63.608 63.200 0.005 0.000 0.799 556 S HN 0.555 nan 8.310 nan 0.000 0.508 557 T N 0.542 115.090 114.554 -0.010 0.000 2.885 557 T HA 0.476 4.826 4.350 -0.000 0.000 0.322 557 T C -2.228 172.460 174.700 -0.020 0.000 1.387 557 T CA -0.645 61.443 62.100 -0.019 0.000 1.041 557 T CB 1.155 70.005 68.868 -0.030 0.000 1.287 557 T HN -0.013 nan 8.240 nan 0.000 0.491 558 L N 5.087 126.295 121.223 -0.024 0.000 2.295 558 L HA 0.803 5.143 4.340 -0.000 0.000 0.288 558 L C -0.779 176.070 176.870 -0.035 0.000 1.079 558 L CA -0.012 54.814 54.840 -0.023 0.000 0.830 558 L CB -0.243 41.804 42.059 -0.020 0.000 1.200 558 L HN 0.660 nan 8.230 nan 0.000 0.438 559 I N 4.008 124.557 120.570 -0.035 0.000 2.787 559 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 559 I C -0.776 175.313 176.117 -0.047 0.000 1.365 559 I CA -0.902 60.367 61.300 -0.053 0.000 1.029 559 I CB 1.742 39.697 38.000 -0.074 0.000 1.313 559 I HN 0.599 nan 8.210 nan 0.000 0.431 560 R N 5.845 126.311 120.500 -0.058 0.000 2.401 560 R HA 0.512 4.852 4.340 -0.000 0.000 0.299 560 R C -1.815 174.440 176.300 -0.075 0.000 1.064 560 R CA -0.078 55.991 56.100 -0.051 0.000 1.000 560 R CB 0.775 31.042 30.300 -0.055 0.000 0.973 560 R HN 0.433 nan 8.270 nan 0.000 0.438 561 V N 7.021 126.909 119.914 -0.044 0.000 2.443 561 V HA 0.366 4.486 4.120 -0.000 0.000 0.293 561 V C -0.756 175.310 176.094 -0.046 0.000 1.021 561 V CA -0.782 61.466 62.300 -0.085 0.000 0.848 561 V CB 1.535 33.345 31.823 -0.023 0.000 0.998 561 V HN 0.626 nan 8.190 nan 0.000 0.424 562 L N 4.909 126.054 121.223 -0.130 0.000 2.333 562 L HA 0.707 5.047 4.340 -0.000 0.000 0.269 562 L C -0.798 176.056 176.870 -0.027 0.000 1.010 562 L CA -0.149 54.717 54.840 0.044 0.000 0.818 562 L CB 1.858 43.965 42.059 0.081 0.000 1.306 562 L HN 0.395 nan 8.230 nan 0.000 0.430 563 F N 0.062 120.231 119.950 0.364 0.000 2.546 563 F HA 0.381 4.908 4.527 -0.000 0.000 0.320 563 F C -0.330 175.685 175.800 0.359 0.000 1.076 563 F CA -0.658 57.553 58.000 0.350 0.000 0.928 563 F CB 1.426 40.515 39.000 0.147 0.000 1.189 563 F HN 0.268 nan 8.300 nan 0.000 0.465 564 Y N 2.465 122.844 120.300 0.132 0.000 2.632 564 Y HA 0.108 4.657 4.550 -0.000 0.000 0.329 564 Y C -0.368 175.468 175.900 -0.107 0.000 1.174 564 Y CA 0.318 58.217 58.100 -0.337 0.000 1.469 564 Y CB -0.033 38.120 38.460 -0.512 0.000 1.242 564 Y HN 0.495 nan 8.280 nan 0.000 0.540 565 H N 2.544 121.483 119.070 -0.219 0.000 2.492 565 H HA 0.482 5.038 4.556 -0.000 0.000 0.345 565 H C -0.680 174.537 175.328 -0.186 0.000 1.136 565 H CA -0.638 55.324 56.048 -0.143 0.000 1.202 565 H CB 1.778 31.459 29.762 -0.135 0.000 1.524 565 H HN 0.547 nan 8.280 nan 0.000 0.506 566 T N 5.146 119.565 114.554 -0.225 0.000 2.881 566 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 566 T C -2.792 171.744 174.700 -0.273 0.000 1.000 566 T CA -1.624 60.324 62.100 -0.254 0.000 0.978 566 T CB 1.784 70.401 68.868 -0.418 0.000 0.997 566 T HN 0.378 nan 8.240 nan 0.000 0.443 567 P HA 0.361 nan 4.420 nan 0.000 0.276 567 P C -0.901 176.378 177.300 -0.034 0.000 1.243 567 P CA -0.125 62.952 63.100 -0.038 0.000 0.768 567 P CB 0.809 32.522 31.700 0.021 0.000 0.856 568 D N 2.180 122.585 120.400 0.008 0.000 2.575 568 D HA 0.139 4.779 4.640 -0.000 0.000 0.236 568 D C 0.854 177.157 176.300 0.005 0.000 1.075 568 D CA -0.348 53.688 54.000 0.061 0.000 0.860 568 D CB 1.919 42.885 40.800 0.277 0.000 1.475 568 D HN 0.147 nan 8.370 nan 0.000 0.474 569 Q N 0.680 120.457 119.800 -0.038 0.000 2.103 569 Q HA -0.316 4.024 4.340 -0.000 0.000 0.296 569 Q C 0.712 176.645 176.000 -0.112 0.000 2.494 569 Q CA 2.682 58.442 55.803 -0.071 0.000 0.607 569 Q CB -0.917 27.814 28.738 -0.012 0.000 0.921 569 Q HN 0.606 nan 8.270 nan 0.000 0.683 570 N N 0.833 119.530 118.700 -0.005 0.000 2.421 570 N HA -0.037 4.703 4.740 -0.000 0.000 0.201 570 N C -0.683 174.955 175.510 0.214 0.000 1.198 570 N CA 0.738 53.846 53.050 0.098 0.000 0.838 570 N CB -0.118 38.418 38.487 0.082 0.000 1.011 570 N HN 0.498 nan 8.380 nan 0.000 0.463 571 H N -0.533 118.553 119.070 0.026 0.000 2.822 571 H HA -0.176 4.380 4.556 -0.000 0.000 0.295 571 H C 0.349 175.686 175.328 0.016 0.000 1.151 571 H CA 0.349 56.408 56.048 0.019 0.000 1.151 571 H CB -1.750 28.020 29.762 0.013 0.000 1.343 571 H HN 0.443 nan 8.280 nan 0.000 0.382 572 I N 2.245 122.878 120.570 0.105 0.000 2.379 572 I HA 0.018 4.188 4.170 -0.000 0.000 0.290 572 I C 0.650 176.799 176.117 0.053 0.000 1.063 572 I CA -0.241 61.103 61.300 0.074 0.000 1.351 572 I CB 0.423 38.462 38.000 0.065 0.000 1.410 572 I HN 0.014 nan 8.210 nan 0.000 0.505 573 E N 6.389 126.621 120.200 0.053 0.000 2.493 573 E HA -0.038 4.312 4.350 -0.000 0.000 0.255 573 E C -0.654 176.030 176.600 0.140 0.000 0.999 573 E CA 0.359 56.802 56.400 0.071 0.000 0.934 573 E CB 0.740 30.470 29.700 0.050 0.000 0.940 573 E HN 0.508 nan 8.360 nan 0.000 0.473 574 Q N 2.964 122.754 119.800 -0.016 0.000 2.387 574 Q HA 0.344 4.684 4.340 -0.000 0.000 0.273 574 Q C -2.369 173.327 176.000 -0.507 0.000 1.089 574 Q CA -2.137 53.588 55.803 -0.130 0.000 0.824 574 Q CB 1.945 30.604 28.738 -0.132 0.000 1.367 574 Q HN 0.145 nan 8.270 nan 0.000 0.443 575 P HA 0.151 nan 4.420 nan 0.000 0.220 575 P C -1.279 175.926 177.300 -0.158 0.000 1.806 575 P CA 0.088 62.779 63.100 -0.681 0.000 0.976 575 P CB -0.768 30.586 31.700 -0.577 0.000 1.952 576 F N -0.837 119.070 119.950 -0.072 0.000 2.640 576 F HA 0.731 5.258 4.527 -0.000 0.000 0.324 576 F C -1.512 174.379 175.800 0.153 0.000 1.077 576 F CA -2.032 55.986 58.000 0.030 0.000 0.965 576 F CB 1.193 40.184 39.000 -0.016 0.000 1.351 576 F HN -0.169 nan 8.300 nan 0.000 0.487 577 Y N 2.319 122.762 120.300 0.238 0.000 2.376 577 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 577 Y C -1.681 174.321 175.900 0.170 0.000 0.965 577 Y CA -1.429 56.668 58.100 -0.005 0.000 1.078 577 Y CB 1.593 39.859 38.460 -0.322 0.000 1.193 577 Y HN 0.734 nan 8.280 nan 0.000 0.452 578 L N 7.970 128.899 121.223 -0.489 0.000 2.276 578 L HA 0.413 4.753 4.340 -0.000 0.000 0.286 578 L C -0.304 176.163 176.870 -0.672 0.000 1.024 578 L CA -0.624 54.007 54.840 -0.349 0.000 0.826 578 L CB 1.275 43.283 42.059 -0.085 0.000 1.211 578 L HN 0.739 nan 8.230 nan 0.000 0.422 579 M N 2.218 121.594 119.600 -0.374 0.000 2.219 579 M HA 0.266 4.746 4.480 -0.000 0.000 0.353 579 M C 0.633 176.847 176.300 -0.144 0.000 1.304 579 M CA 0.405 55.574 55.300 -0.218 0.000 1.115 579 M CB 1.111 33.699 32.600 -0.020 0.000 1.664 579 M HN 0.704 nan 8.290 nan 0.000 0.459 580 G N 2.652 111.384 108.800 -0.113 0.000 3.392 580 G HA2 0.312 4.272 3.960 -0.000 0.000 0.185 580 G HA3 0.312 4.272 3.960 -0.000 0.000 0.185 580 G C 0.344 175.215 174.900 -0.048 0.000 1.206 580 G CA -0.484 44.577 45.100 -0.065 0.000 0.776 580 G HN 0.680 nan 8.290 nan 0.000 0.697 581 R N 0.699 121.183 120.500 -0.027 0.000 2.316 581 R HA 0.039 4.379 4.340 -0.000 0.000 0.202 581 R C 1.192 177.479 176.300 -0.022 0.000 1.029 581 R CA 0.644 56.731 56.100 -0.022 0.000 1.018 581 R CB 0.052 30.349 30.300 -0.005 0.000 0.888 581 R HN 0.305 nan 8.270 nan 0.000 0.471 582 D N 1.179 121.572 120.400 -0.012 0.000 2.263 582 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 582 D C 1.703 177.891 176.300 -0.187 0.000 0.971 582 D CA 0.791 54.772 54.000 -0.032 0.000 0.867 582 D CB 0.011 40.849 40.800 0.062 0.000 0.929 582 D HN 0.055 nan 8.370 nan 0.000 0.492 583 K N 1.224 121.526 120.400 -0.164 0.000 2.015 583 K HA -0.202 4.118 4.320 -0.000 0.000 0.216 583 K C 1.973 178.461 176.600 -0.186 0.000 1.052 583 K CA 1.483 57.648 56.287 -0.204 0.000 0.937 583 K CB -0.325 32.093 32.500 -0.137 0.000 0.719 583 K HN 0.058 nan 8.250 nan 0.000 0.446 584 A N 1.571 124.320 122.820 -0.118 0.000 1.927 584 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 584 A C 2.401 179.940 177.584 -0.075 0.000 1.185 584 A CA 1.881 53.867 52.037 -0.086 0.000 0.639 584 A CB -0.720 18.249 19.000 -0.053 0.000 0.820 584 A HN 0.376 nan 8.150 nan 0.000 0.451 585 L N -1.121 120.058 121.223 -0.074 0.000 2.046 585 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 585 L C 3.081 179.911 176.870 -0.067 0.000 1.077 585 L CA 1.085 55.911 54.840 -0.023 0.000 0.747 585 L CB -0.624 41.465 42.059 0.051 0.000 0.896 585 L HN 0.439 nan 8.230 nan 0.000 0.432 586 A N -0.374 122.268 122.820 -0.297 0.000 1.930 586 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 586 A C 2.350 179.867 177.584 -0.112 0.000 1.175 586 A CA 1.485 53.312 52.037 -0.351 0.000 0.627 586 A CB -0.673 17.843 19.000 -0.805 0.000 0.815 586 A HN 0.187 nan 8.150 nan 0.000 0.443 587 V N -0.247 119.596 119.914 -0.117 0.000 2.307 587 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 587 V C 2.579 178.716 176.094 0.072 0.000 1.045 587 V CA 2.318 64.593 62.300 -0.041 0.000 1.024 587 V CB -0.683 31.090 31.823 -0.084 0.000 0.651 587 V HN 0.580 nan 8.190 nan 0.000 0.449 588 E N 0.136 120.360 120.200 0.039 0.000 2.070 588 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 588 E C 2.326 178.979 176.600 0.089 0.000 1.004 588 E CA 1.698 58.134 56.400 0.060 0.000 0.805 588 E CB -0.310 29.416 29.700 0.043 0.000 0.744 588 E HN 0.583 nan 8.360 nan 0.000 0.451 589 Q N -1.193 118.673 119.800 0.110 0.000 2.084 589 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 589 Q C 2.180 178.258 176.000 0.129 0.000 0.978 589 Q CA 1.429 57.309 55.803 0.128 0.000 0.844 589 Q CB -0.288 28.553 28.738 0.172 0.000 0.898 589 Q HN 0.381 nan 8.270 nan 0.000 0.426 590 F N 1.095 121.052 119.950 0.012 0.000 2.134 590 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 590 F C 1.890 177.720 175.800 0.049 0.000 1.097 590 F CA 1.149 59.154 58.000 0.008 0.000 1.264 590 F CB -0.146 38.818 39.000 -0.060 0.000 1.001 590 F HN -0.054 nan 8.300 nan 0.000 0.479 591 I N -0.310 120.292 120.570 0.055 0.000 2.127 591 I HA -0.354 3.816 4.170 -0.000 0.000 0.241 591 I C 2.802 178.870 176.117 -0.081 0.000 1.075 591 I CA 1.670 62.946 61.300 -0.039 0.000 1.334 591 I CB -0.919 37.119 38.000 0.063 0.000 1.040 591 I HN 0.300 nan 8.210 nan 0.000 0.405 592 S N 0.861 116.542 115.700 -0.032 0.000 2.359 592 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 592 S C 2.187 176.737 174.600 -0.083 0.000 1.039 592 S CA 1.628 59.807 58.200 -0.035 0.000 1.042 592 S CB -0.215 62.997 63.200 0.020 0.000 0.915 592 S HN 0.321 nan 8.310 nan 0.000 0.439 593 R N -0.921 119.555 120.500 -0.039 0.000 2.092 593 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 593 R C 2.131 178.329 176.300 -0.169 0.000 1.119 593 R CA 1.629 57.727 56.100 -0.004 0.000 0.970 593 R CB -0.522 29.878 30.300 0.167 0.000 0.864 593 R HN 0.535 nan 8.270 nan 0.000 0.440 594 F N 1.987 121.654 119.950 -0.471 0.000 2.146 594 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 594 F C 1.815 177.423 175.800 -0.320 0.000 1.096 594 F CA 1.328 59.024 58.000 -0.506 0.000 1.275 594 F CB -0.069 38.365 39.000 -0.944 0.000 1.008 594 F HN -0.060 nan 8.300 nan 0.000 0.480 595 N N -0.015 118.589 118.700 -0.160 0.000 2.223 595 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 595 N C 1.746 177.087 175.510 -0.281 0.000 1.016 595 N CA 1.453 54.405 53.050 -0.163 0.000 0.863 595 N CB -0.490 37.947 38.487 -0.084 0.000 0.983 595 N HN 0.195 nan 8.380 nan 0.000 0.429 596 S N -0.843 114.611 115.700 -0.410 0.000 2.603 596 S HA 0.192 4.662 4.470 -0.000 0.000 0.220 596 S C 1.358 175.579 174.600 -0.631 0.000 0.967 596 S CA 0.560 58.395 58.200 -0.608 0.000 0.920 596 S CB 0.207 62.764 63.200 -1.072 0.000 0.773 596 S HN 0.572 nan 8.310 nan 0.000 0.529 597 G N 0.501 109.014 108.800 -0.477 0.000 2.141 597 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 597 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 597 G C 0.431 175.319 174.900 -0.020 0.000 0.982 597 G CA 0.166 45.095 45.100 -0.285 0.000 0.662 597 G HN 0.637 nan 8.290 nan 0.000 0.527 598 Y N -0.153 120.130 120.300 -0.028 0.000 2.546 598 Y HA 0.399 4.949 4.550 -0.000 0.000 0.287 598 Y C 1.510 177.552 175.900 0.236 0.000 1.158 598 Y CA -0.035 58.130 58.100 0.109 0.000 1.307 598 Y CB 0.478 39.038 38.460 0.165 0.000 1.036 598 Y HN 0.249 nan 8.280 nan 0.000 0.532 599 I N 1.415 122.170 120.570 0.307 0.000 2.382 599 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 599 I C -0.673 175.705 176.117 0.434 0.000 1.002 599 I CA -0.478 61.063 61.300 0.402 0.000 1.135 599 I CB 1.536 39.769 38.000 0.388 0.000 1.288 599 I HN -0.055 nan 8.210 nan 0.000 0.448 600 K N 3.999 124.692 120.400 0.488 0.000 2.444 600 K HA 0.813 5.132 4.320 -0.000 0.000 0.252 600 K C -0.772 176.011 176.600 0.304 0.000 0.993 600 K CA -0.786 55.734 56.287 0.388 0.000 0.847 600 K CB 2.678 35.313 32.500 0.226 0.000 1.340 600 K HN 0.601 nan 8.250 nan 0.000 0.446 601 A N 0.813 123.596 122.820 -0.062 0.000 2.286 601 A HA 0.412 4.732 4.320 -0.000 0.000 0.286 601 A C -0.092 177.516 177.584 0.041 0.000 1.097 601 A CA -0.361 51.650 52.037 -0.045 0.000 0.821 601 A CB 0.763 19.611 19.000 -0.253 0.000 1.076 601 A HN 0.645 nan 8.150 nan 0.000 0.490 602 S N 0.411 116.129 115.700 0.030 0.000 2.562 602 S HA 0.162 4.632 4.470 -0.000 0.000 0.275 602 S C 0.837 175.476 174.600 0.064 0.000 1.281 602 S CA 0.018 58.262 58.200 0.074 0.000 1.045 602 S CB 1.119 64.329 63.200 0.017 0.000 0.962 602 S HN 0.766 nan 8.310 nan 0.000 0.503 603 Q N 1.515 121.361 119.800 0.077 0.000 2.133 603 Q HA -0.174 4.166 4.340 -0.000 0.000 0.208 603 Q C 1.011 177.053 176.000 0.070 0.000 0.991 603 Q CA 1.918 57.754 55.803 0.054 0.000 0.867 603 Q CB -0.051 28.723 28.738 0.061 0.000 0.911 603 Q HN 0.861 nan 8.270 nan 0.000 0.417 604 E N 0.358 120.632 120.200 0.123 0.000 2.437 604 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 604 E C -0.429 176.263 176.600 0.154 0.000 1.029 604 E CA -0.376 56.100 56.400 0.128 0.000 0.948 604 E CB 0.222 30.017 29.700 0.159 0.000 1.082 604 E HN 0.217 nan 8.360 nan 0.000 0.456 605 L N 2.377 123.675 121.223 0.125 0.000 2.747 605 L HA -0.072 4.268 4.340 -0.000 0.000 0.286 605 L C -0.403 176.497 176.870 0.050 0.000 1.216 605 L CA 1.004 55.909 54.840 0.108 0.000 0.930 605 L CB 0.095 42.201 42.059 0.078 0.000 1.216 605 L HN -0.185 nan 8.230 nan 0.000 0.486 606 V N 5.952 125.890 119.914 0.039 0.000 2.432 606 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 606 V C 0.485 176.507 176.094 -0.120 0.000 1.043 606 V CA -0.207 62.029 62.300 -0.106 0.000 0.925 606 V CB 1.257 33.019 31.823 -0.101 0.000 0.985 606 V HN 0.944 nan 8.190 nan 0.000 0.466 607 S N 3.202 118.761 115.700 -0.236 0.000 2.614 607 S HA 0.539 5.009 4.470 -0.000 0.000 0.275 607 S C -0.439 174.011 174.600 -0.250 0.000 1.161 607 S CA -0.480 57.634 58.200 -0.144 0.000 0.969 607 S CB 0.937 64.129 63.200 -0.013 0.000 1.059 607 S HN 0.590 nan 8.310 nan 0.000 0.482 608 Y N 2.181 122.512 120.300 0.053 0.000 2.458 608 Y HA 0.173 4.723 4.550 -0.000 0.000 0.254 608 Y C 2.492 178.446 175.900 0.090 0.000 1.120 608 Y CA 0.243 58.382 58.100 0.065 0.000 1.282 608 Y CB 0.735 39.248 38.460 0.088 0.000 1.109 608 Y HN 0.654 nan 8.280 nan 0.000 0.526 609 T N -0.798 113.891 114.554 0.225 0.000 3.037 609 T HA 0.163 4.513 4.350 -0.000 0.000 0.252 609 T C 1.361 176.111 174.700 0.084 0.000 1.073 609 T CA 0.833 63.055 62.100 0.203 0.000 1.091 609 T CB 0.054 69.085 68.868 0.270 0.000 0.935 609 T HN 0.238 nan 8.240 nan 0.000 0.488 610 I N -0.635 119.952 120.570 0.029 0.000 3.883 610 I HA 0.327 4.497 4.170 -0.000 0.000 0.305 610 I C 0.794 176.894 176.117 -0.028 0.000 1.247 610 I CA -0.092 61.155 61.300 -0.089 0.000 1.350 610 I CB 0.444 38.356 38.000 -0.147 0.000 1.194 610 I HN -0.134 nan 8.210 nan 0.000 0.441 611 K N 2.390 122.796 120.400 0.009 0.000 2.292 611 K HA 0.362 4.681 4.320 -0.000 0.000 0.290 611 K C -0.000 176.623 176.600 0.039 0.000 1.083 611 K CA 0.272 56.571 56.287 0.021 0.000 0.918 611 K CB 0.395 32.878 32.500 -0.029 0.000 1.089 611 K HN 0.176 nan 8.250 nan 0.000 0.473 612 L N 2.452 123.713 121.223 0.063 0.000 1.164 612 L HA -0.197 4.143 4.340 -0.000 0.000 0.501 612 L C 0.445 177.363 176.870 0.079 0.000 0.785 612 L CA 0.643 55.520 54.840 0.062 0.000 2.102 612 L CB -0.981 41.109 42.059 0.053 0.000 1.245 612 L HN 0.670 nan 8.230 nan 0.000 0.454 613 S N -2.769 113.004 115.700 0.121 0.000 2.649 613 S HA 0.399 4.869 4.470 -0.000 0.000 0.246 613 S C 0.219 175.010 174.600 0.318 0.000 1.057 613 S CA -0.249 58.054 58.200 0.172 0.000 1.051 613 S CB 0.510 63.804 63.200 0.157 0.000 1.018 613 S HN 0.345 nan 8.310 nan 0.000 0.569 614 H N 1.371 120.447 119.070 0.010 0.000 2.821 614 H HA 0.686 5.242 4.556 -0.000 0.000 0.373 614 H C -1.679 173.667 175.328 0.029 0.000 1.165 614 H CA -0.885 55.176 56.048 0.022 0.000 1.154 614 H CB 1.529 31.276 29.762 -0.024 0.000 1.765 614 H HN 0.164 nan 8.280 nan 0.000 0.549 615 D N 2.620 123.094 120.400 0.123 0.000 2.317 615 D HA 0.219 4.859 4.640 -0.000 0.000 0.234 615 D C -1.899 174.498 176.300 0.162 0.000 1.112 615 D CA -2.344 51.720 54.000 0.107 0.000 0.840 615 D CB 1.683 42.524 40.800 0.069 0.000 1.078 615 D HN 0.157 nan 8.370 nan 0.000 0.486 616 P HA -0.156 nan 4.420 nan 0.000 0.216 616 P C 1.446 178.900 177.300 0.257 0.000 1.150 616 P CA 0.560 63.776 63.100 0.192 0.000 0.843 616 P CB 0.208 31.989 31.700 0.134 0.000 0.787 617 I N -0.422 120.269 120.570 0.201 0.000 2.208 617 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 617 I C 2.150 178.433 176.117 0.275 0.000 1.097 617 I CA 1.512 62.956 61.300 0.240 0.000 1.363 617 I CB -1.703 36.351 38.000 0.090 0.000 1.051 617 I HN -0.037 nan 8.210 nan 0.000 0.413 618 E N -0.152 120.174 120.200 0.210 0.000 2.058 618 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 618 E C 2.254 178.988 176.600 0.223 0.000 0.997 618 E CA 1.354 57.864 56.400 0.184 0.000 0.801 618 E CB -0.619 29.154 29.700 0.121 0.000 0.746 618 E HN 0.566 nan 8.360 nan 0.000 0.450 619 Y N -0.095 120.287 120.300 0.137 0.000 2.242 619 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 619 Y C 2.030 177.994 175.900 0.106 0.000 1.137 619 Y CA 1.072 59.263 58.100 0.152 0.000 1.181 619 Y CB -0.109 38.488 38.460 0.228 0.000 0.989 619 Y HN 0.117 nan 8.280 nan 0.000 0.527 620 L N -0.406 120.960 121.223 0.237 0.000 2.056 620 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 620 L C 2.065 178.945 176.870 0.017 0.000 1.078 620 L CA 1.368 56.268 54.840 0.101 0.000 0.749 620 L CB -0.955 41.243 42.059 0.233 0.000 0.901 620 L HN 0.290 nan 8.230 nan 0.000 0.433 621 L N -0.354 120.938 121.223 0.114 0.000 2.079 621 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 621 L C 2.538 179.395 176.870 -0.022 0.000 1.081 621 L CA 1.708 56.587 54.840 0.065 0.000 0.752 621 L CB -1.086 41.076 42.059 0.171 0.000 0.896 621 L HN 0.419 nan 8.230 nan 0.000 0.433 622 E N -0.751 119.428 120.200 -0.035 0.000 2.072 622 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 622 E C 2.184 178.706 176.600 -0.130 0.000 0.985 622 E CA 1.146 57.501 56.400 -0.074 0.000 0.801 622 E CB -0.010 29.643 29.700 -0.078 0.000 0.750 622 E HN 0.549 nan 8.360 nan 0.000 0.452 623 Q N -0.165 119.517 119.800 -0.197 0.000 2.124 623 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 623 Q C 2.351 178.245 176.000 -0.177 0.000 0.977 623 Q CA 1.376 57.057 55.803 -0.203 0.000 0.850 623 Q CB -0.173 28.409 28.738 -0.259 0.000 0.901 623 Q HN 0.383 nan 8.270 nan 0.000 0.429 624 I N 0.832 121.287 120.570 -0.192 0.000 2.179 624 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 624 I C 2.593 178.619 176.117 -0.151 0.000 1.088 624 I CA 1.272 62.436 61.300 -0.226 0.000 1.357 624 I CB -0.189 37.589 38.000 -0.371 0.000 1.051 624 I HN 0.268 nan 8.210 nan 0.000 0.409 625 Q N 0.401 120.135 119.800 -0.110 0.000 2.297 625 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 625 Q C 1.313 177.279 176.000 -0.058 0.000 0.981 625 Q CA 1.254 57.018 55.803 -0.065 0.000 0.876 625 Q CB 0.092 28.804 28.738 -0.043 0.000 0.921 625 Q HN 0.398 nan 8.270 nan 0.000 0.446 626 N N -0.828 117.831 118.700 -0.068 0.000 2.280 626 N HA 0.158 4.898 4.740 -0.000 0.000 0.192 626 N C -0.973 174.536 175.510 -0.003 0.000 1.109 626 N CA 0.181 53.202 53.050 -0.047 0.000 0.855 626 N CB 0.586 39.038 38.487 -0.058 0.000 0.974 626 N HN 0.064 nan 8.380 nan 0.000 0.482 627 L N -0.009 121.218 121.223 0.008 0.000 2.327 627 L HA 0.421 4.761 4.340 -0.000 0.000 0.258 627 L C -0.474 176.487 176.870 0.152 0.000 1.024 627 L CA -0.746 54.156 54.840 0.103 0.000 0.825 627 L CB 1.831 43.892 42.059 0.004 0.000 1.386 627 L HN 0.204 nan 8.230 nan 0.000 0.417 628 H N -0.270 118.769 119.070 -0.052 0.000 2.942 628 H HA 0.724 5.280 4.556 -0.000 0.000 0.316 628 H C -1.423 173.882 175.328 -0.039 0.000 1.323 628 H CA -1.213 54.813 56.048 -0.037 0.000 1.144 628 H CB 1.175 30.919 29.762 -0.029 0.000 1.866 628 H HN 0.555 nan 8.280 nan 0.000 0.545 650 D N 1.676 122.048 120.400 -0.046 0.000 2.673 650 D HA 0.235 4.875 4.640 -0.000 0.000 0.278 650 D C 0.279 176.515 176.300 -0.108 0.000 1.393 650 D CA -0.267 53.667 54.000 -0.111 0.000 0.805 650 D CB -0.001 40.735 40.800 -0.107 0.000 1.110 650 D HN 0.497 nan 8.370 nan 0.000 0.476 651 D N 0.265 120.622 120.400 -0.072 0.000 2.194 651 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 651 D C 1.816 178.092 176.300 -0.041 0.000 0.964 651 D CA 0.295 54.296 54.000 0.001 0.000 0.846 651 D CB 0.735 41.629 40.800 0.156 0.000 0.962 651 D HN 0.168 nan 8.370 nan 0.000 0.490 652 L N 1.336 122.448 121.223 -0.185 0.000 2.044 652 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 652 L C 2.077 178.883 176.870 -0.106 0.000 1.075 652 L CA 1.097 55.873 54.840 -0.107 0.000 0.747 652 L CB -0.432 41.557 42.059 -0.116 0.000 0.903 652 L HN -0.042 nan 8.230 nan 0.000 0.435 653 I N -0.950 119.509 120.570 -0.186 0.000 2.394 653 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 653 I C 2.273 178.188 176.117 -0.338 0.000 1.136 653 I CA 1.174 62.308 61.300 -0.277 0.000 1.425 653 I CB 0.045 37.839 38.000 -0.344 0.000 1.079 653 I HN 0.283 nan 8.210 nan 0.000 0.425 654 I N 0.937 121.355 120.570 -0.253 0.000 2.286 654 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 654 I C 2.703 178.643 176.117 -0.295 0.000 1.115 654 I CA 1.285 62.423 61.300 -0.270 0.000 1.392 654 I CB -0.455 37.439 38.000 -0.177 0.000 1.065 654 I HN 0.235 nan 8.210 nan 0.000 0.418 655 A N 0.233 122.980 122.820 -0.122 0.000 1.929 655 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 655 A C 2.412 179.945 177.584 -0.085 0.000 1.176 655 A CA 1.301 53.339 52.037 0.000 0.000 0.628 655 A CB -0.787 18.352 19.000 0.231 0.000 0.816 655 A HN 0.221 nan 8.150 nan 0.000 0.444 656 V N 0.381 120.239 119.914 -0.094 0.000 2.343 656 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 656 V C 2.413 178.414 176.094 -0.155 0.000 1.051 656 V CA 1.954 64.216 62.300 -0.064 0.000 1.036 656 V CB -0.654 31.146 31.823 -0.037 0.000 0.654 656 V HN 0.567 nan 8.190 nan 0.000 0.451 657 I N -0.624 119.729 120.570 -0.363 0.000 2.179 657 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 657 I C 2.477 178.437 176.117 -0.260 0.000 1.088 657 I CA 1.472 62.548 61.300 -0.373 0.000 1.357 657 I CB -0.314 37.355 38.000 -0.552 0.000 1.051 657 I HN 0.279 nan 8.210 nan 0.000 0.409 658 M N 0.137 119.486 119.600 -0.418 0.000 2.288 658 M HA -0.021 4.459 4.480 -0.000 0.000 0.266 658 M C 2.571 178.734 176.300 -0.230 0.000 1.072 658 M CA 1.404 56.413 55.300 -0.485 0.000 1.132 658 M CB -1.386 30.511 32.600 -1.172 0.000 1.386 658 M HN 0.237 nan 8.290 nan 0.000 0.432 659 A N 0.993 123.728 122.820 -0.140 0.000 1.902 659 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 659 A C 2.374 179.953 177.584 -0.009 0.000 1.181 659 A CA 2.573 54.644 52.037 0.057 0.000 0.623 659 A CB -1.175 17.915 19.000 0.150 0.000 0.818 659 A HN 0.591 nan 8.150 nan 0.000 0.443 660 T N -3.791 110.716 114.554 -0.077 0.000 2.896 660 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 660 T C 1.846 176.380 174.700 -0.277 0.000 1.050 660 T CA 1.375 63.305 62.100 -0.283 0.000 1.140 660 T CB -0.615 68.036 68.868 -0.362 0.000 0.877 660 T HN 0.474 nan 8.240 nan 0.000 0.457 661 Y N 1.965 122.116 120.300 -0.249 0.000 2.165 661 Y HA -0.008 4.542 4.550 -0.000 0.000 0.286 661 Y C 1.758 177.554 175.900 -0.173 0.000 1.155 661 Y CA 0.989 58.982 58.100 -0.178 0.000 1.164 661 Y CB -0.461 37.900 38.460 -0.166 0.000 0.978 661 Y HN 0.104 nan 8.280 nan 0.000 0.513 662 L N -0.456 120.616 121.223 -0.251 0.000 2.610 662 L HA -0.109 4.231 4.340 -0.000 0.000 0.232 662 L C 2.077 178.850 176.870 -0.162 0.000 1.149 662 L CA 0.637 55.302 54.840 -0.292 0.000 0.872 662 L CB -1.827 40.267 42.059 0.058 0.000 0.992 662 L HN 0.467 nan 8.230 nan 0.000 0.447 663 C N -0.697 118.350 119.300 -0.421 0.000 2.456 663 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 663 C C 1.067 175.934 174.990 -0.205 0.000 1.427 663 C CA -0.687 57.880 59.018 -0.752 0.000 1.778 663 C CB -0.598 26.885 27.740 -0.429 0.000 1.842 663 C HN 0.430 nan 8.230 nan 0.000 0.531 664 D N 1.131 121.533 120.400 0.002 0.000 2.400 664 D HA -0.017 4.623 4.640 -0.000 0.000 0.238 664 D C 0.902 177.241 176.300 0.065 0.000 1.157 664 D CA 0.270 54.307 54.000 0.061 0.000 0.889 664 D CB 0.333 41.145 40.800 0.021 0.000 1.199 664 D HN 0.290 nan 8.370 nan 0.000 0.436 665 D N 0.886 121.306 120.400 0.032 0.000 2.182 665 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 665 D C 1.991 178.283 176.300 -0.012 0.000 0.986 665 D CA 0.450 54.472 54.000 0.037 0.000 0.847 665 D CB 0.120 40.932 40.800 0.021 0.000 0.942 665 D HN 0.422 nan 8.370 nan 0.000 0.467 666 I N 0.691 121.178 120.570 -0.137 0.000 2.399 666 I HA -0.282 3.888 4.170 -0.000 0.000 0.254 666 I C 1.697 177.643 176.117 -0.285 0.000 1.146 666 I CA 1.381 62.532 61.300 -0.248 0.000 1.412 666 I CB 0.037 37.840 38.000 -0.330 0.000 1.076 666 I HN 0.110 nan 8.210 nan 0.000 0.432 667 H N -0.248 118.870 119.070 0.079 0.000 2.563 667 H HA 0.251 4.807 4.556 -0.000 0.000 0.264 667 H C 2.198 177.673 175.328 0.245 0.000 0.957 667 H CA 0.746 56.888 56.048 0.156 0.000 1.173 667 H CB 0.010 29.917 29.762 0.242 0.000 1.420 667 H HN 0.407 nan 8.280 nan 0.000 0.551 668 A N 2.007 125.014 122.820 0.313 0.000 1.917 668 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 668 A C 2.285 180.035 177.584 0.277 0.000 1.182 668 A CA 1.792 54.037 52.037 0.346 0.000 0.633 668 A CB -0.886 18.227 19.000 0.188 0.000 0.819 668 A HN 0.404 nan 8.150 nan 0.000 0.448 669 I N -3.185 117.467 120.570 0.137 0.000 3.083 669 I HA -0.070 4.100 4.170 -0.000 0.000 0.273 669 I C 1.858 177.968 176.117 -0.011 0.000 1.297 669 I CA 0.849 62.185 61.300 0.060 0.000 1.452 669 I CB -0.280 37.731 38.000 0.019 0.000 1.078 669 I HN -0.027 nan 8.210 nan 0.000 0.484 670 R N 0.755 121.194 120.500 -0.103 0.000 2.275 670 R HA 0.208 4.548 4.340 -0.000 0.000 0.199 670 R C -0.059 175.992 176.300 -0.415 0.000 0.989 670 R CA 0.174 56.008 56.100 -0.444 0.000 1.016 670 R CB -0.434 29.212 30.300 -1.089 0.000 0.918 670 R HN 0.305 nan 8.270 nan 0.000 0.473 671 F N 1.022 120.920 119.950 -0.087 0.000 2.420 671 F HA 0.324 4.851 4.527 -0.000 0.000 0.352 671 F C 0.647 176.464 175.800 0.029 0.000 1.108 671 F CA -0.132 57.890 58.000 0.037 0.000 1.162 671 F CB 0.869 39.905 39.000 0.060 0.000 1.118 671 F HN -0.347 nan 8.300 nan 0.000 0.510 672 R N 0.851 121.507 120.500 0.260 0.000 2.740 672 R HA 0.566 4.906 4.340 -0.000 0.000 0.273 672 R C -1.513 174.885 176.300 0.163 0.000 0.998 672 R CA -1.088 55.055 56.100 0.071 0.000 0.900 672 R CB 1.971 32.126 30.300 -0.242 0.000 1.223 672 R HN 0.306 nan 8.270 nan 0.000 0.466 673 V N 2.820 122.791 119.914 0.095 0.000 2.493 673 V HA 0.027 4.147 4.120 -0.000 0.000 0.292 673 V C 0.491 176.676 176.094 0.152 0.000 1.016 673 V CA 0.280 62.661 62.300 0.135 0.000 1.097 673 V CB 0.449 32.314 31.823 0.071 0.000 0.947 673 V HN 0.921 nan 8.190 nan 0.000 0.479 674 S N 0.000 115.870 115.700 0.284 0.000 2.498 674 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 674 S CA 0.000 58.353 58.200 0.255 0.000 1.107 674 S CB 0.000 63.340 63.200 0.233 0.000 0.593 674 S HN 0.000 nan 8.310 nan 0.000 0.517