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_B DATA FIRST_RESID 429 DATA SEQUENCE LITDQSREEF DILRYSTLNT NAYDYFGKTL YVYLDPAFTT NRKASGTGVA DATA SEQUENCE AVGAYRHQFL IYGLEHFFLX XXXESSEVAI AECAAHMIIS VLSLHPYLDE DATA SEQUENCE LRIAVEGNTN QAAAVRIACL IRQSVQSSTL IRVLFYHTPD QNHIEQPFYL DATA SEQUENCE MGRDKALAVE QFISRFNSGY IKASQELVSY TIKLSHDPIE YLLEQIQNLH DATA SEQUENCE RVXXXXXXXX XXXXXXXNRI 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 0.000 176.833 176.870 -0.062 0.000 1.165 429 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 429 L CB 0.000 41.947 42.059 -0.186 0.000 0.961 430 I N 0.743 121.283 120.570 -0.050 0.000 2.377 430 I HA 0.339 4.510 4.170 0.000 0.000 0.293 430 I C 0.185 176.323 176.117 0.035 0.000 0.987 430 I CA 0.128 61.423 61.300 -0.009 0.000 1.185 430 I CB 1.863 39.832 38.000 -0.052 0.000 1.341 430 I HN 0.075 nan 8.210 nan 0.000 0.455 431 T N 5.820 120.419 114.554 0.075 0.000 2.918 431 T HA 0.050 4.400 4.350 0.000 0.000 0.302 431 T C 0.829 175.575 174.700 0.078 0.000 1.045 431 T CA -0.115 62.021 62.100 0.059 0.000 1.114 431 T CB 0.534 69.428 68.868 0.044 0.000 0.965 431 T HN 0.553 nan 8.240 nan 0.000 0.540 432 D N 1.536 121.966 120.400 0.051 0.000 2.097 432 D HA -0.098 4.542 4.640 0.000 0.000 0.197 432 D C 2.040 178.369 176.300 0.050 0.000 0.984 432 D CA 1.212 55.244 54.000 0.053 0.000 0.826 432 D CB -0.106 40.714 40.800 0.034 0.000 0.973 432 D HN 0.684 nan 8.370 nan 0.000 0.460 433 Q N 0.681 120.497 119.800 0.027 0.000 2.135 433 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 433 Q C 2.015 178.014 176.000 -0.001 0.000 0.981 433 Q CA 2.281 58.089 55.803 0.009 0.000 0.856 433 Q CB 0.017 28.749 28.738 -0.010 0.000 0.902 433 Q HN 0.271 nan 8.270 nan 0.000 0.425 434 S N -0.547 115.153 115.700 0.000 0.000 2.387 434 S HA -0.085 4.385 4.470 0.000 0.000 0.226 434 S C 1.837 176.430 174.600 -0.012 0.000 1.026 434 S CA 0.670 58.817 58.200 -0.089 0.000 0.972 434 S CB -0.210 62.913 63.200 -0.128 0.000 0.814 434 S HN 0.377 nan 8.310 nan 0.000 0.477 435 R N 0.996 121.618 120.500 0.204 0.000 2.096 435 R HA 0.046 4.386 4.340 0.000 0.000 0.235 435 R C 2.568 179.009 176.300 0.235 0.000 1.127 435 R CA 1.590 57.886 56.100 0.326 0.000 0.968 435 R CB -0.261 30.188 30.300 0.249 0.000 0.861 435 R HN 0.640 nan 8.270 nan 0.000 0.440 436 E N 0.697 120.974 120.200 0.128 0.000 2.046 436 E HA -0.174 4.176 4.350 0.000 0.000 0.190 436 E C 1.574 178.209 176.600 0.058 0.000 0.982 436 E CA 1.039 57.489 56.400 0.082 0.000 0.800 436 E CB 0.221 29.949 29.700 0.047 0.000 0.756 436 E HN 0.319 nan 8.360 nan 0.000 0.449 437 E N -0.298 119.919 120.200 0.029 0.000 2.150 437 E HA -0.178 4.172 4.350 0.000 0.000 0.193 437 E C 1.738 178.356 176.600 0.030 0.000 0.985 437 E CA 0.741 57.136 56.400 -0.009 0.000 0.814 437 E CB -0.140 29.523 29.700 -0.062 0.000 0.752 437 E HN 0.259 nan 8.360 nan 0.000 0.466 438 F N 1.928 121.813 119.950 -0.110 0.000 2.171 438 F HA -0.199 4.329 4.527 0.000 0.000 0.300 438 F C 1.863 177.671 175.800 0.013 0.000 1.090 438 F CA 1.528 59.490 58.000 -0.064 0.000 1.293 438 F CB 0.001 38.981 39.000 -0.033 0.000 1.013 438 F HN -0.080 nan 8.300 nan 0.000 0.486 439 D N 0.485 120.911 120.400 0.044 0.000 2.097 439 D HA -0.155 4.485 4.640 0.000 0.000 0.197 439 D C 2.062 178.317 176.300 -0.074 0.000 0.984 439 D CA 1.966 55.939 54.000 -0.045 0.000 0.826 439 D CB -0.259 40.569 40.800 0.046 0.000 0.973 439 D HN 0.500 nan 8.370 nan 0.000 0.460 440 I N -2.467 118.075 120.570 -0.047 0.000 3.860 440 I HA 0.225 4.395 4.170 0.000 0.000 0.319 440 I C -0.042 176.024 176.117 -0.085 0.000 1.279 440 I CA 0.024 61.291 61.300 -0.054 0.000 1.220 440 I CB 0.286 38.267 38.000 -0.032 0.000 1.027 440 I HN -0.188 nan 8.210 nan 0.000 0.428 441 L N 3.475 124.631 121.223 -0.112 0.000 2.384 441 L HA 0.519 4.859 4.340 0.000 0.000 0.261 441 L C -0.553 176.186 176.870 -0.219 0.000 1.024 441 L CA -0.211 54.531 54.840 -0.164 0.000 0.899 441 L CB 0.893 42.850 42.059 -0.170 0.000 1.243 441 L HN 0.177 nan 8.230 nan 0.000 0.449 442 R N 1.801 122.180 120.500 -0.202 0.000 2.637 442 R HA 0.443 4.783 4.340 0.000 0.000 0.291 442 R C -1.191 175.010 176.300 -0.165 0.000 0.963 442 R CA -0.926 55.072 56.100 -0.169 0.000 0.901 442 R CB 1.941 32.178 30.300 -0.106 0.000 1.160 442 R HN 0.232 nan 8.270 nan 0.000 0.457 443 Y N 0.565 120.853 120.300 -0.019 0.000 2.465 443 Y HA 0.001 4.551 4.550 0.000 0.000 0.331 443 Y C 0.767 176.696 175.900 0.049 0.000 1.102 443 Y CA 0.482 58.582 58.100 0.000 0.000 1.358 443 Y CB 1.222 39.675 38.460 -0.012 0.000 1.213 443 Y HN 0.479 nan 8.280 nan 0.000 0.525 444 S N 2.613 118.443 115.700 0.216 0.000 2.891 444 S HA 0.028 4.498 4.470 0.000 0.000 0.186 444 S C 1.264 175.976 174.600 0.187 0.000 1.401 444 S CA -0.295 57.999 58.200 0.157 0.000 1.035 444 S CB 0.193 63.448 63.200 0.091 0.000 1.293 444 S HN 0.846 nan 8.310 nan 0.000 0.493 445 T N 2.830 117.528 114.554 0.239 0.000 2.760 445 T HA -0.121 4.229 4.350 0.000 0.000 0.269 445 T C 1.530 176.317 174.700 0.145 0.000 1.047 445 T CA 1.376 63.605 62.100 0.214 0.000 1.139 445 T CB -0.262 68.801 68.868 0.325 0.000 0.855 445 T HN 0.484 nan 8.240 nan 0.000 0.471 446 L N 0.837 122.120 121.223 0.100 0.000 2.465 446 L HA 0.030 4.371 4.340 0.000 0.000 0.224 446 L C 2.095 179.005 176.870 0.066 0.000 1.145 446 L CA 0.448 55.323 54.840 0.059 0.000 0.834 446 L CB -0.342 41.728 42.059 0.018 0.000 0.944 446 L HN 0.130 nan 8.230 nan 0.000 0.451 447 N N -0.784 117.962 118.700 0.078 0.000 2.521 447 N HA -0.032 4.708 4.740 0.000 0.000 0.188 447 N C 0.556 176.100 175.510 0.057 0.000 1.146 447 N CA 0.458 53.545 53.050 0.062 0.000 0.893 447 N CB 0.218 38.744 38.487 0.065 0.000 0.975 447 N HN 0.177 nan 8.380 nan 0.000 0.451 448 T N -0.832 113.765 114.554 0.071 0.000 2.883 448 T HA 0.333 4.683 4.350 0.000 0.000 0.301 448 T C -0.647 174.018 174.700 -0.058 0.000 1.158 448 T CA -0.666 61.448 62.100 0.024 0.000 1.007 448 T CB 0.790 69.694 68.868 0.059 0.000 1.186 448 T HN -0.124 nan 8.240 nan 0.000 0.499 449 N N 1.515 120.080 118.700 -0.225 0.000 2.282 449 N HA 0.362 5.102 4.740 0.000 0.000 0.240 449 N C -0.596 174.408 175.510 -0.844 0.000 1.182 449 N CA -0.140 52.578 53.050 -0.553 0.000 0.874 449 N CB 1.248 39.581 38.487 -0.257 0.000 1.126 449 N HN 0.640 nan 8.380 nan 0.000 0.516 450 A N 0.285 122.751 122.820 -0.590 0.000 2.293 450 A HA 0.452 4.772 4.320 0.000 0.000 0.312 450 A C -0.375 177.141 177.584 -0.113 0.000 1.309 450 A CA -0.516 51.336 52.037 -0.308 0.000 0.839 450 A CB 0.082 19.053 19.000 -0.048 0.000 1.155 450 A HN 0.315 nan 8.150 nan 0.000 0.501 451 Y N 0.775 121.136 120.300 0.102 0.000 2.467 451 Y HA 0.021 4.571 4.550 0.000 0.000 0.250 451 Y C 0.939 176.941 175.900 0.169 0.000 1.155 451 Y CA -0.308 57.847 58.100 0.091 0.000 1.249 451 Y CB 0.374 38.755 38.460 -0.131 0.000 1.146 451 Y HN 0.707 nan 8.280 nan 0.000 0.524 452 D N 0.232 120.760 120.400 0.213 0.000 2.149 452 D HA -0.257 4.384 4.640 0.000 0.000 0.194 452 D C 0.831 177.003 176.300 -0.214 0.000 1.001 452 D CA 1.828 55.804 54.000 -0.040 0.000 0.849 452 D CB -0.418 40.281 40.800 -0.169 0.000 0.939 452 D HN 0.429 nan 8.370 nan 0.000 0.449 453 Y N -1.122 119.228 120.300 0.084 0.000 2.466 453 Y HA 0.220 4.770 4.550 0.000 0.000 0.272 453 Y C 0.109 175.914 175.900 -0.158 0.000 1.169 453 Y CA -0.412 57.625 58.100 -0.105 0.000 1.285 453 Y CB -0.174 38.121 38.460 -0.276 0.000 1.078 453 Y HN -0.167 nan 8.280 nan 0.000 0.523 454 F N 0.268 120.301 119.950 0.138 0.000 2.384 454 F HA 0.457 4.984 4.527 0.000 0.000 0.338 454 F C 1.234 177.113 175.800 0.132 0.000 1.103 454 F CA -1.191 56.888 58.000 0.132 0.000 1.157 454 F CB 0.567 39.464 39.000 -0.171 0.000 1.167 454 F HN -0.081 nan 8.300 nan 0.000 0.529 455 G N 2.021 111.031 108.800 0.350 0.000 2.491 455 G HA2 0.134 4.094 3.960 0.000 0.000 0.238 455 G HA3 0.134 4.094 3.960 0.000 0.000 0.238 455 G C 0.350 175.459 174.900 0.348 0.000 1.277 455 G CA -0.567 44.712 45.100 0.298 0.000 0.851 455 G HN 0.776 nan 8.290 nan 0.000 0.573 456 K N 0.395 120.928 120.400 0.222 0.000 2.374 456 K HA 0.078 4.398 4.320 0.000 0.000 0.196 456 K C 0.312 176.929 176.600 0.027 0.000 1.023 456 K CA 0.293 56.674 56.287 0.157 0.000 1.103 456 K CB 0.520 33.086 32.500 0.110 0.000 0.848 456 K HN 0.360 nan 8.250 nan 0.000 0.528 457 T N 1.760 116.332 114.554 0.031 0.000 2.771 457 T HA 0.258 4.608 4.350 0.000 0.000 0.281 457 T C -0.537 174.055 174.700 -0.181 0.000 0.982 457 T CA -0.548 61.451 62.100 -0.168 0.000 0.978 457 T CB 1.468 70.143 68.868 -0.321 0.000 0.930 457 T HN 0.071 nan 8.240 nan 0.000 0.447 458 L N 4.658 125.723 121.223 -0.264 0.000 2.278 458 L HA 0.374 4.714 4.340 0.000 0.000 0.287 458 L C -0.979 175.705 176.870 -0.310 0.000 1.072 458 L CA -0.602 54.142 54.840 -0.159 0.000 0.819 458 L CB 0.184 42.142 42.059 -0.169 0.000 1.176 458 L HN 0.691 nan 8.230 nan 0.000 0.435 459 Y N 3.816 124.127 120.300 0.018 0.000 2.327 459 Y HA 0.399 4.949 4.550 0.000 0.000 0.336 459 Y C 0.307 176.239 175.900 0.053 0.000 1.035 459 Y CA -0.322 57.772 58.100 -0.011 0.000 1.165 459 Y CB 1.675 40.133 38.460 -0.003 0.000 1.181 459 Y HN 0.346 nan 8.280 nan 0.000 0.494 460 V N 4.156 124.165 119.914 0.158 0.000 2.914 460 V HA 0.689 4.810 4.120 0.000 0.000 0.314 460 V C -2.152 174.088 176.094 0.243 0.000 1.084 460 V CA -0.968 61.437 62.300 0.174 0.000 0.963 460 V CB 2.255 34.134 31.823 0.093 0.000 1.025 460 V HN 0.675 nan 8.190 nan 0.000 0.432 461 Y N 5.288 125.627 120.300 0.065 0.000 2.492 461 Y HA 0.811 5.361 4.550 0.000 0.000 0.346 461 Y C -1.095 174.825 175.900 0.034 0.000 0.997 461 Y CA -0.726 57.398 58.100 0.038 0.000 1.025 461 Y CB 2.004 40.457 38.460 -0.012 0.000 1.263 461 Y HN 1.016 nan 8.280 nan 0.000 0.454 462 L N 2.282 123.213 121.223 -0.487 0.000 2.415 462 L HA 0.733 5.073 4.340 0.000 0.000 0.256 462 L C -1.868 174.650 176.870 -0.588 0.000 1.010 462 L CA -0.993 53.626 54.840 -0.368 0.000 0.826 462 L CB 2.416 44.394 42.059 -0.136 0.000 1.405 462 L HN 0.561 nan 8.230 nan 0.000 0.410 463 D N 2.382 122.593 120.400 -0.314 0.000 2.432 463 D HA 0.434 5.074 4.640 0.000 0.000 0.265 463 D C -2.593 173.587 176.300 -0.199 0.000 1.160 463 D CA -1.742 52.121 54.000 -0.229 0.000 0.911 463 D CB 1.335 42.089 40.800 -0.076 0.000 1.052 463 D HN 0.396 nan 8.370 nan 0.000 0.508 464 P HA 0.245 nan 4.420 nan 0.000 0.268 464 P C -0.815 176.132 177.300 -0.589 0.000 1.204 464 P CA -0.405 62.477 63.100 -0.364 0.000 0.768 464 P CB 1.026 32.548 31.700 -0.296 0.000 0.842 465 A N 2.998 125.413 122.820 -0.675 0.000 2.276 465 A HA 0.614 4.934 4.320 0.000 0.000 0.316 465 A C -0.079 177.025 177.584 -0.799 0.000 1.229 465 A CA -0.456 51.255 52.037 -0.543 0.000 0.851 465 A CB -0.096 18.749 19.000 -0.258 0.000 1.165 465 A HN 0.501 nan 8.150 nan 0.000 0.513 466 F N 0.950 120.904 119.950 0.007 0.000 2.577 466 F HA 0.140 4.667 4.527 0.000 0.000 0.282 466 F C 1.767 177.573 175.800 0.010 0.000 0.957 466 F CA 0.858 58.864 58.000 0.009 0.000 1.168 466 F CB -0.428 38.569 39.000 -0.004 0.000 0.958 466 F HN 0.717 nan 8.300 nan 0.000 0.702 467 T N 0.498 115.143 114.554 0.152 0.000 3.519 467 T HA -0.328 4.022 4.350 0.000 0.000 0.427 467 T C 1.294 176.057 174.700 0.104 0.000 0.943 467 T CA 2.135 64.296 62.100 0.102 0.000 1.210 467 T CB -1.033 67.870 68.868 0.057 0.000 1.010 467 T HN 0.371 nan 8.240 nan 0.000 0.467 468 T N 0.661 115.255 114.554 0.066 0.000 2.975 468 T HA 0.138 4.488 4.350 0.000 0.000 0.220 468 T C 1.795 176.528 174.700 0.056 0.000 1.011 468 T CA 1.288 63.418 62.100 0.050 0.000 1.880 468 T CB -0.545 68.342 68.868 0.032 0.000 1.348 468 T HN 0.760 nan 8.240 nan 0.000 0.415 469 N N -0.770 117.958 118.700 0.046 0.000 2.529 469 N HA 0.140 4.880 4.740 0.000 0.000 0.231 469 N C 0.692 176.229 175.510 0.045 0.000 1.072 469 N CA -0.324 52.751 53.050 0.042 0.000 0.854 469 N CB 0.750 39.253 38.487 0.027 0.000 1.465 469 N HN 0.029 nan 8.380 nan 0.000 0.452 470 R N 1.733 122.258 120.500 0.042 0.000 2.784 470 R HA 0.061 4.401 4.340 0.000 0.000 0.266 470 R C -0.316 176.014 176.300 0.049 0.000 1.044 470 R CA 0.106 56.230 56.100 0.039 0.000 1.151 470 R CB 0.524 30.844 30.300 0.034 0.000 1.037 470 R HN 0.026 nan 8.270 nan 0.000 0.478 471 K N 2.332 122.759 120.400 0.045 0.000 2.336 471 K HA 0.168 4.488 4.320 0.000 0.000 0.290 471 K C -0.407 176.232 176.600 0.065 0.000 1.067 471 K CA 0.109 56.429 56.287 0.054 0.000 0.962 471 K CB 1.021 33.544 32.500 0.039 0.000 1.008 471 K HN 0.596 nan 8.250 nan 0.000 0.467 472 A N 2.566 125.436 122.820 0.084 0.000 3.837 472 A HA 0.572 4.892 4.320 0.000 0.000 0.159 472 A C 0.322 177.996 177.584 0.150 0.000 1.157 472 A CA -0.346 51.745 52.037 0.091 0.000 0.890 472 A CB 0.032 19.071 19.000 0.066 0.000 1.553 472 A HN 0.644 nan 8.150 nan 0.000 0.642 473 S N -1.188 114.595 115.700 0.138 0.000 2.549 473 S HA 0.611 5.081 4.470 0.000 0.000 0.260 473 S C 0.731 175.304 174.600 -0.045 0.000 1.217 473 S CA -0.075 58.240 58.200 0.191 0.000 1.001 473 S CB 0.035 63.342 63.200 0.178 0.000 1.059 473 S HN 1.397 nan 8.310 nan 0.000 0.537 474 G N -0.928 107.655 108.800 -0.360 0.000 3.039 474 G HA2 0.577 4.537 3.960 0.000 0.000 0.159 474 G HA3 0.577 4.537 3.960 0.000 0.000 0.159 474 G C -1.239 173.551 174.900 -0.182 0.000 1.284 474 G CA -0.626 44.081 45.100 -0.656 0.000 0.996 474 G HN 0.685 nan 8.290 nan 0.000 0.592 475 T N 0.010 114.523 114.554 -0.068 0.000 2.847 475 T HA 0.577 4.927 4.350 0.000 0.000 0.291 475 T C 0.196 174.899 174.700 0.005 0.000 0.998 475 T CA -0.116 61.965 62.100 -0.031 0.000 0.967 475 T CB 1.256 70.135 68.868 0.019 0.000 0.954 475 T HN 0.743 nan 8.240 nan 0.000 0.441 476 G N 2.018 110.768 108.800 -0.083 0.000 2.370 476 G HA2 0.549 4.509 3.960 0.000 0.000 0.272 476 G HA3 0.549 4.509 3.960 0.000 0.000 0.272 476 G C -0.625 174.290 174.900 0.026 0.000 1.208 476 G CA -0.336 44.723 45.100 -0.069 0.000 0.856 476 G HN 0.663 nan 8.290 nan 0.000 0.500 477 V N 1.005 120.961 119.914 0.070 0.000 2.656 477 V HA 0.848 4.968 4.120 0.000 0.000 0.307 477 V C 0.164 176.332 176.094 0.123 0.000 1.051 477 V CA -0.791 61.566 62.300 0.094 0.000 0.893 477 V CB 1.315 33.189 31.823 0.084 0.000 0.999 477 V HN 1.189 nan 8.190 nan 0.000 0.426 478 A N 3.044 125.953 122.820 0.148 0.000 2.515 478 A HA 1.010 5.330 4.320 0.000 0.000 0.298 478 A C -0.608 177.075 177.584 0.165 0.000 1.059 478 A CA -0.304 51.823 52.037 0.150 0.000 0.698 478 A CB 2.046 21.124 19.000 0.130 0.000 1.289 478 A HN 1.737 nan 8.150 nan 0.000 0.404 479 A N 1.082 124.007 122.820 0.175 0.000 2.385 479 A HA 0.713 5.033 4.320 0.000 0.000 0.290 479 A C -0.463 177.279 177.584 0.264 0.000 1.094 479 A CA -0.041 52.116 52.037 0.201 0.000 0.729 479 A CB 0.801 19.903 19.000 0.169 0.000 1.194 479 A HN 2.312 nan 8.150 nan 0.000 0.442 480 V N 0.081 120.174 119.914 0.299 0.000 3.040 480 V HA 1.064 5.184 4.120 0.000 0.000 0.312 480 V C -0.024 176.346 176.094 0.461 0.000 1.115 480 V CA 0.018 62.503 62.300 0.308 0.000 0.998 480 V CB 1.636 33.601 31.823 0.237 0.000 1.042 480 V HN 1.696 nan 8.190 nan 0.000 0.433 481 G N 0.830 109.897 108.800 0.445 0.000 2.690 481 G HA2 0.844 4.804 3.960 0.000 0.000 0.291 481 G HA3 0.844 4.804 3.960 0.000 0.000 0.291 481 G C -0.758 174.400 174.900 0.431 0.000 1.403 481 G CA -0.401 45.048 45.100 0.582 0.000 0.864 481 G HN 1.589 nan 8.290 nan 0.000 0.480 482 A N -0.267 122.788 122.820 0.390 0.000 2.340 482 A HA 0.688 5.008 4.320 0.000 0.000 0.268 482 A C -1.262 176.399 177.584 0.128 0.000 1.100 482 A CA -0.372 51.767 52.037 0.170 0.000 0.803 482 A CB 0.776 19.843 19.000 0.113 0.000 1.043 482 A HN 1.433 nan 8.150 nan 0.000 0.488 483 Y N 2.375 122.525 120.300 -0.250 0.000 2.331 483 Y HA 0.472 5.022 4.550 0.000 0.000 0.326 483 Y C 0.775 176.480 175.900 -0.325 0.000 1.020 483 Y CA -0.708 57.137 58.100 -0.425 0.000 1.136 483 Y CB 0.822 38.864 38.460 -0.696 0.000 1.157 483 Y HN 1.088 nan 8.280 nan 0.000 0.444 484 R N 1.250 121.212 120.500 -0.896 0.000 3.707 484 R HA -0.346 3.994 4.340 0.000 0.000 0.504 484 R C 0.754 176.893 176.300 -0.270 0.000 0.241 484 R CA 2.168 57.941 56.100 -0.546 0.000 1.576 484 R CB -1.371 28.492 30.300 -0.729 0.000 0.924 484 R HN 0.923 nan 8.270 nan 0.000 0.597 485 H N 1.952 120.812 119.070 -0.350 0.000 2.539 485 H HA 0.299 4.855 4.556 0.000 0.000 0.267 485 H C 0.198 175.304 175.328 -0.369 0.000 0.982 485 H CA 0.369 56.270 56.048 -0.246 0.000 1.146 485 H CB -0.094 29.655 29.762 -0.021 0.000 1.382 485 H HN 0.371 nan 8.280 nan 0.000 0.577 486 Q N -0.144 119.409 119.800 -0.412 0.000 2.194 486 Q HA 0.537 4.877 4.340 0.000 0.000 0.245 486 Q C -1.159 174.326 176.000 -0.858 0.000 0.993 486 Q CA -0.919 54.592 55.803 -0.486 0.000 0.930 486 Q CB 1.633 30.317 28.738 -0.090 0.000 1.238 486 Q HN 0.171 nan 8.270 nan 0.000 0.486 487 F N 0.638 120.656 119.950 0.115 0.000 2.518 487 F HA 0.458 4.985 4.527 0.000 0.000 0.323 487 F C -0.765 175.091 175.800 0.094 0.000 1.129 487 F CA -0.725 57.335 58.000 0.100 0.000 0.920 487 F CB 1.039 40.097 39.000 0.096 0.000 1.160 487 F HN 0.226 nan 8.300 nan 0.000 0.440 488 L N 4.106 125.411 121.223 0.137 0.000 2.307 488 L HA 0.588 4.928 4.340 0.000 0.000 0.284 488 L C -0.668 176.081 176.870 -0.202 0.000 1.023 488 L CA -0.355 54.443 54.840 -0.070 0.000 0.810 488 L CB 1.316 43.183 42.059 -0.321 0.000 1.231 488 L HN 0.516 nan 8.230 nan 0.000 0.423 489 I N 4.830 125.369 120.570 -0.051 0.000 2.304 489 I HA 0.096 4.266 4.170 0.000 0.000 0.291 489 I C -0.237 175.844 176.117 -0.060 0.000 1.018 489 I CA -0.042 61.275 61.300 0.028 0.000 1.260 489 I CB 0.748 38.870 38.000 0.203 0.000 1.390 489 I HN 0.651 nan 8.210 nan 0.000 0.475 490 Y N 4.555 124.914 120.300 0.098 0.000 2.476 490 Y HA 0.324 4.874 4.550 0.000 0.000 0.283 490 Y C 1.407 177.337 175.900 0.050 0.000 1.109 490 Y CA -0.228 57.890 58.100 0.029 0.000 1.246 490 Y CB 0.353 38.753 38.460 -0.100 0.000 1.068 490 Y HN 0.534 nan 8.280 nan 0.000 0.552 491 G N -0.325 108.598 108.800 0.205 0.000 2.742 491 G HA2 0.609 4.569 3.960 0.000 0.000 0.296 491 G HA3 0.609 4.569 3.960 0.000 0.000 0.296 491 G C -2.020 172.961 174.900 0.135 0.000 1.436 491 G CA -0.650 44.534 45.100 0.140 0.000 0.928 491 G HN -0.036 nan 8.290 nan 0.000 0.520 492 L N 1.120 122.412 121.223 0.115 0.000 2.455 492 L HA 0.660 5.000 4.340 0.000 0.000 0.264 492 L C -0.954 175.997 176.870 0.136 0.000 0.968 492 L CA -0.951 53.971 54.840 0.136 0.000 0.827 492 L CB 2.648 44.804 42.059 0.162 0.000 1.317 492 L HN 0.358 nan 8.230 nan 0.000 0.407 493 E N 1.062 121.356 120.200 0.157 0.000 2.340 493 E HA 0.377 4.727 4.350 0.000 0.000 0.273 493 E C -1.578 175.171 176.600 0.248 0.000 0.891 493 E CA -0.647 55.871 56.400 0.196 0.000 0.757 493 E CB 2.997 32.812 29.700 0.192 0.000 1.231 493 E HN 0.581 nan 8.360 nan 0.000 0.439 494 H N 1.888 121.052 119.070 0.158 0.000 2.991 494 H HA 0.346 4.903 4.556 0.000 0.000 0.304 494 H C -1.494 173.898 175.328 0.107 0.000 1.040 494 H CA -0.606 55.514 56.048 0.121 0.000 1.410 494 H CB 0.535 30.425 29.762 0.214 0.000 1.529 494 H HN 0.398 nan 8.280 nan 0.000 0.509 495 F N 5.912 125.889 119.950 0.045 0.000 2.436 495 F HA 0.482 5.009 4.527 0.000 0.000 0.340 495 F C -1.829 173.806 175.800 -0.276 0.000 1.113 495 F CA -0.597 57.388 58.000 -0.025 0.000 1.022 495 F CB 0.621 39.637 39.000 0.026 0.000 1.128 495 F HN 0.306 nan 8.300 nan 0.000 0.466 496 F N 6.439 125.866 119.950 -0.871 0.000 2.507 496 F HA 0.489 5.016 4.527 0.000 0.000 0.325 496 F C -0.251 174.927 175.800 -1.037 0.000 1.116 496 F CA -0.982 56.598 58.000 -0.699 0.000 0.930 496 F CB 1.452 40.222 39.000 -0.383 0.000 1.146 496 F HN 0.331 nan 8.300 nan 0.000 0.447 503 S N 1.459 117.196 115.700 0.061 0.000 2.448 503 S HA 0.226 4.696 4.470 0.000 0.000 0.279 503 S C 1.078 175.739 174.600 0.101 0.000 1.195 503 S CA 0.195 58.429 58.200 0.058 0.000 1.051 503 S CB 0.651 63.871 63.200 0.033 0.000 0.948 503 S HN 0.169 nan 8.310 nan 0.000 0.493 504 S N 4.454 120.238 115.700 0.140 0.000 2.382 504 S HA -0.112 4.358 4.470 0.000 0.000 0.228 504 S C 1.625 176.356 174.600 0.218 0.000 1.027 504 S CA 1.268 59.613 58.200 0.241 0.000 0.991 504 S CB -0.206 63.211 63.200 0.361 0.000 0.823 504 S HN 0.848 nan 8.310 nan 0.000 0.469 505 E N 0.502 120.801 120.200 0.165 0.000 2.107 505 E HA -0.061 4.290 4.350 0.000 0.000 0.191 505 E C 2.083 178.710 176.600 0.046 0.000 0.982 505 E CA 0.923 57.403 56.400 0.133 0.000 0.809 505 E CB -0.146 29.600 29.700 0.077 0.000 0.756 505 E HN 0.257 nan 8.360 nan 0.000 0.459 506 V N 1.472 121.403 119.914 0.029 0.000 2.307 506 V HA -0.248 3.872 4.120 0.000 0.000 0.245 506 V C 2.360 178.429 176.094 -0.043 0.000 1.045 506 V CA 1.790 64.088 62.300 -0.003 0.000 1.024 506 V CB -0.738 31.088 31.823 0.005 0.000 0.651 506 V HN 0.311 nan 8.190 nan 0.000 0.449 507 A N 0.083 122.891 122.820 -0.020 0.000 1.892 507 A HA -0.247 4.073 4.320 0.000 0.000 0.218 507 A C 2.180 179.484 177.584 -0.467 0.000 1.188 507 A CA 2.317 54.292 52.037 -0.104 0.000 0.631 507 A CB -0.653 18.455 19.000 0.179 0.000 0.822 507 A HN 0.506 nan 8.150 nan 0.000 0.447 508 I N -0.400 119.946 120.570 -0.373 0.000 2.179 508 I HA -0.289 3.882 4.170 0.000 0.000 0.242 508 I C 2.980 178.923 176.117 -0.290 0.000 1.088 508 I CA 1.179 62.199 61.300 -0.467 0.000 1.357 508 I CB -0.312 37.577 38.000 -0.185 0.000 1.051 508 I HN 0.366 nan 8.210 nan 0.000 0.409 509 A N 0.269 123.004 122.820 -0.142 0.000 1.877 509 A HA -0.191 4.129 4.320 0.000 0.000 0.216 509 A C 2.219 179.767 177.584 -0.061 0.000 1.186 509 A CA 1.456 53.455 52.037 -0.062 0.000 0.620 509 A CB -0.508 18.482 19.000 -0.017 0.000 0.822 509 A HN 0.341 nan 8.150 nan 0.000 0.443 510 E N -0.405 119.744 120.200 -0.085 0.000 2.130 510 E HA -0.232 4.119 4.350 0.000 0.000 0.196 510 E C 2.162 178.731 176.600 -0.052 0.000 0.998 510 E CA 1.429 57.787 56.400 -0.069 0.000 0.806 510 E CB -0.993 28.655 29.700 -0.086 0.000 0.738 510 E HN 0.738 nan 8.360 nan 0.000 0.459 511 C N 0.559 119.766 119.300 -0.154 0.000 2.467 511 C HA 0.237 4.697 4.460 0.000 0.000 0.279 511 C C 2.810 177.814 174.990 0.024 0.000 1.347 511 C CA 0.844 59.820 59.018 -0.069 0.000 1.748 511 C CB -0.758 26.817 27.740 -0.276 0.000 1.977 511 C HN 0.396 nan 8.230 nan 0.000 0.501 512 A N 0.871 123.676 122.820 -0.027 0.000 1.898 512 A HA 0.229 4.549 4.320 0.000 0.000 0.216 512 A C 2.544 180.170 177.584 0.070 0.000 1.181 512 A CA 1.998 54.053 52.037 0.030 0.000 0.620 512 A CB -1.177 17.831 19.000 0.014 0.000 0.819 512 A HN 0.880 nan 8.150 nan 0.000 0.442 513 A N -1.119 121.740 122.820 0.066 0.000 1.873 513 A HA -0.152 4.168 4.320 0.000 0.000 0.215 513 A C 2.089 179.755 177.584 0.137 0.000 1.186 513 A CA 1.996 54.082 52.037 0.082 0.000 0.616 513 A CB -0.900 18.134 19.000 0.056 0.000 0.823 513 A HN 0.659 nan 8.150 nan 0.000 0.442 514 H N -0.189 118.888 119.070 0.011 0.000 2.352 514 H HA -0.142 4.414 4.556 0.000 0.000 0.299 514 H C 1.923 177.345 175.328 0.158 0.000 1.097 514 H CA 2.083 58.138 56.048 0.011 0.000 1.311 514 H CB -0.363 29.343 29.762 -0.094 0.000 1.377 514 H HN 0.483 nan 8.280 nan 0.000 0.504 515 M N -0.586 119.122 119.600 0.179 0.000 2.086 515 M HA -0.139 4.342 4.480 0.000 0.000 0.261 515 M C 2.054 178.415 176.300 0.101 0.000 1.067 515 M CA 1.840 57.231 55.300 0.151 0.000 1.116 515 M CB -0.217 32.463 32.600 0.132 0.000 1.348 515 M HN 0.305 nan 8.290 nan 0.000 0.407 516 I N 0.769 121.389 120.570 0.084 0.000 2.163 516 I HA -0.355 3.815 4.170 0.000 0.000 0.243 516 I C 2.297 178.432 176.117 0.029 0.000 1.085 516 I CA 1.564 62.889 61.300 0.040 0.000 1.347 516 I CB -0.413 37.603 38.000 0.026 0.000 1.044 516 I HN 0.351 nan 8.210 nan 0.000 0.408 517 I N -0.127 120.482 120.570 0.065 0.000 2.226 517 I HA -0.291 3.879 4.170 0.000 0.000 0.245 517 I C 2.567 178.721 176.117 0.061 0.000 1.100 517 I CA 1.350 62.687 61.300 0.061 0.000 1.374 517 I CB -0.371 37.688 38.000 0.098 0.000 1.057 517 I HN 0.134 nan 8.210 nan 0.000 0.413 518 S N 0.193 115.953 115.700 0.100 0.000 2.368 518 S HA -0.123 4.347 4.470 0.000 0.000 0.225 518 S C 2.128 176.749 174.600 0.034 0.000 1.030 518 S CA 1.128 59.379 58.200 0.085 0.000 0.999 518 S CB -0.288 62.989 63.200 0.128 0.000 0.844 518 S HN 0.219 nan 8.310 nan 0.000 0.459 519 V N 2.237 122.172 119.914 0.035 0.000 2.295 519 V HA -0.154 3.967 4.120 0.000 0.000 0.246 519 V C 2.193 178.280 176.094 -0.012 0.000 1.049 519 V CA 1.500 63.824 62.300 0.041 0.000 1.024 519 V CB -0.710 31.098 31.823 -0.025 0.000 0.648 519 V HN 0.419 nan 8.190 nan 0.000 0.447 520 L N -0.440 120.735 121.223 -0.080 0.000 2.046 520 L HA -0.185 4.155 4.340 0.000 0.000 0.208 520 L C 2.728 179.516 176.870 -0.137 0.000 1.077 520 L CA 1.806 56.560 54.840 -0.142 0.000 0.747 520 L CB -0.717 41.276 42.059 -0.111 0.000 0.896 520 L HN 0.336 nan 8.230 nan 0.000 0.432 521 S N 0.117 115.767 115.700 -0.084 0.000 2.374 521 S HA -0.176 4.294 4.470 0.000 0.000 0.227 521 S C 1.896 176.409 174.600 -0.145 0.000 1.037 521 S CA 1.425 59.575 58.200 -0.084 0.000 1.024 521 S CB -0.218 62.963 63.200 -0.033 0.000 0.861 521 S HN 0.297 nan 8.310 nan 0.000 0.456 522 L N -0.320 120.788 121.223 -0.192 0.000 2.395 522 L HA 0.062 4.402 4.340 0.000 0.000 0.218 522 L C 0.005 176.427 176.870 -0.747 0.000 1.130 522 L CA 0.747 55.335 54.840 -0.419 0.000 0.826 522 L CB -0.212 41.561 42.059 -0.476 0.000 0.941 522 L HN 0.322 nan 8.230 nan 0.000 0.451 523 H N -1.627 117.203 119.070 -0.400 0.000 2.607 523 H HA 0.178 4.734 4.556 0.000 0.000 0.248 523 H C -1.864 172.938 175.328 -0.877 0.000 1.355 523 H CA -1.549 54.046 56.048 -0.754 0.000 1.524 523 H CB 0.495 29.601 29.762 -1.093 0.000 1.563 523 H HN -0.141 nan 8.280 nan 0.000 0.509 524 P HA -0.179 nan 4.420 nan 0.000 0.226 524 P C 0.980 178.085 177.300 -0.326 0.000 1.153 524 P CA 0.840 63.757 63.100 -0.305 0.000 0.777 524 P CB -0.047 31.578 31.700 -0.124 0.000 0.794 525 Y N -1.088 118.969 120.300 -0.404 0.000 2.497 525 Y HA 0.104 4.654 4.550 0.000 0.000 0.292 525 Y C 1.004 176.788 175.900 -0.193 0.000 1.137 525 Y CA -0.454 57.449 58.100 -0.328 0.000 1.285 525 Y CB -1.664 36.449 38.460 -0.579 0.000 0.991 525 Y HN -0.225 nan 8.280 nan 0.000 0.556 526 L N 3.447 124.329 121.223 -0.568 0.000 2.361 526 L HA 0.086 4.426 4.340 0.000 0.000 0.278 526 L C 0.324 177.071 176.870 -0.205 0.000 1.113 526 L CA 0.110 54.732 54.840 -0.363 0.000 0.849 526 L CB 0.550 42.308 42.059 -0.502 0.000 1.155 526 L HN 0.363 nan 8.230 nan 0.000 0.452 527 D N 1.470 121.800 120.400 -0.117 0.000 2.469 527 D HA 0.062 4.702 4.640 0.000 0.000 0.213 527 D C 0.213 176.458 176.300 -0.091 0.000 1.135 527 D CA -0.087 53.861 54.000 -0.086 0.000 0.834 527 D CB 0.695 41.471 40.800 -0.039 0.000 1.009 527 D HN 0.528 nan 8.370 nan 0.000 0.507 528 E N -0.039 120.085 120.200 -0.127 0.000 2.366 528 E HA 0.515 4.865 4.350 0.000 0.000 0.278 528 E C -1.691 174.777 176.600 -0.220 0.000 0.923 528 E CA -0.781 55.528 56.400 -0.152 0.000 0.761 528 E CB 2.033 31.642 29.700 -0.151 0.000 1.231 528 E HN -0.009 nan 8.360 nan 0.000 0.443 529 L N 3.208 124.297 121.223 -0.223 0.000 2.346 529 L HA 0.620 4.960 4.340 0.000 0.000 0.276 529 L C -0.483 176.184 176.870 -0.338 0.000 1.006 529 L CA -0.655 54.019 54.840 -0.276 0.000 0.817 529 L CB 1.690 43.621 42.059 -0.214 0.000 1.272 529 L HN 0.455 nan 8.230 nan 0.000 0.421 530 R N 4.421 124.657 120.500 -0.441 0.000 2.502 530 R HA 0.658 4.998 4.340 0.000 0.000 0.300 530 R C -1.370 174.847 176.300 -0.137 0.000 0.984 530 R CA -0.509 55.339 56.100 -0.420 0.000 0.882 530 R CB 2.081 31.771 30.300 -1.017 0.000 1.180 530 R HN 0.488 nan 8.270 nan 0.000 0.444 531 I N 2.039 122.626 120.570 0.028 0.000 2.498 531 I HA 0.504 4.674 4.170 0.000 0.000 0.290 531 I C -0.374 175.925 176.117 0.305 0.000 1.032 531 I CA -0.812 60.491 61.300 0.006 0.000 1.073 531 I CB 2.199 39.893 38.000 -0.510 0.000 1.251 531 I HN 0.577 nan 8.210 nan 0.000 0.426 532 A N 6.236 129.245 122.820 0.316 0.000 2.318 532 A HA 0.822 5.142 4.320 0.000 0.000 0.324 532 A C -0.848 176.783 177.584 0.079 0.000 1.170 532 A CA -0.517 51.664 52.037 0.240 0.000 0.810 532 A CB 1.324 20.396 19.000 0.120 0.000 1.198 532 A HN 0.440 nan 8.150 nan 0.000 0.484 533 V N 2.951 122.942 119.914 0.130 0.000 2.407 533 V HA 0.263 4.383 4.120 0.000 0.000 0.291 533 V C 0.276 176.391 176.094 0.035 0.000 1.018 533 V CA -0.655 61.652 62.300 0.011 0.000 0.842 533 V CB 1.418 33.311 31.823 0.117 0.000 0.996 533 V HN 0.992 nan 8.190 nan 0.000 0.426 534 E N 2.880 123.004 120.200 -0.128 0.000 2.376 534 E HA 0.265 4.615 4.350 0.000 0.000 0.266 534 E C 0.690 177.298 176.600 0.013 0.000 1.009 534 E CA 0.288 56.704 56.400 0.027 0.000 0.902 534 E CB 1.407 31.100 29.700 -0.012 0.000 0.972 534 E HN 0.888 nan 8.360 nan 0.000 0.439 535 G N 3.723 112.543 108.800 0.033 0.000 3.993 535 G HA2 -0.067 3.893 3.960 0.000 0.000 0.294 535 G HA3 -0.067 3.893 3.960 0.000 0.000 0.294 535 G C 0.757 175.551 174.900 -0.178 0.000 1.043 535 G CA -0.093 44.908 45.100 -0.165 0.000 0.839 535 G HN 0.685 nan 8.290 nan 0.000 0.516 536 N N 0.572 119.236 118.700 -0.060 0.000 2.036 536 N HA -0.205 4.535 4.740 0.000 0.000 0.195 536 N C 2.125 177.595 175.510 -0.066 0.000 1.037 536 N CA 2.610 55.632 53.050 -0.046 0.000 0.855 536 N CB 0.184 38.660 38.487 -0.018 0.000 1.033 536 N HN 0.177 nan 8.380 nan 0.000 0.423 537 T N -2.841 111.685 114.554 -0.047 0.000 3.037 537 T HA 0.101 4.451 4.350 0.000 0.000 0.252 537 T C 0.483 175.143 174.700 -0.067 0.000 1.073 537 T CA 0.080 62.155 62.100 -0.043 0.000 1.091 537 T CB -0.031 68.832 68.868 -0.009 0.000 0.935 537 T HN 0.118 nan 8.240 nan 0.000 0.488 538 N N 1.989 120.647 118.700 -0.070 0.000 2.804 538 N HA 0.178 4.918 4.740 0.000 0.000 0.251 538 N C 0.905 176.306 175.510 -0.183 0.000 1.250 538 N CA -0.469 52.529 53.050 -0.086 0.000 0.820 538 N CB 0.983 39.483 38.487 0.022 0.000 1.156 538 N HN 0.442 nan 8.380 nan 0.000 0.512 539 Q N 0.700 120.292 119.800 -0.347 0.000 2.331 539 Q HA 0.146 4.487 4.340 0.000 0.000 0.203 539 Q C 1.327 177.081 176.000 -0.410 0.000 0.944 539 Q CA 0.800 56.198 55.803 -0.675 0.000 0.892 539 Q CB 0.141 28.175 28.738 -1.173 0.000 0.983 539 Q HN 0.401 nan 8.270 nan 0.000 0.482 540 A N 2.201 124.881 122.820 -0.234 0.000 1.855 540 A HA 0.012 4.332 4.320 0.000 0.000 0.215 540 A C 2.481 179.995 177.584 -0.116 0.000 1.191 540 A CA 1.596 53.550 52.037 -0.139 0.000 0.613 540 A CB -0.980 17.953 19.000 -0.112 0.000 0.829 540 A HN 0.463 nan 8.150 nan 0.000 0.442 541 A N -0.252 122.494 122.820 -0.123 0.000 1.978 541 A HA 0.105 4.425 4.320 0.000 0.000 0.220 541 A C 2.412 180.003 177.584 0.011 0.000 1.170 541 A CA 2.203 54.196 52.037 -0.074 0.000 0.636 541 A CB -0.847 18.067 19.000 -0.143 0.000 0.810 541 A HN 1.063 nan 8.150 nan 0.000 0.448 542 A N -0.579 122.226 122.820 -0.025 0.000 1.930 542 A HA 0.128 4.448 4.320 0.000 0.000 0.215 542 A C 2.174 179.750 177.584 -0.013 0.000 1.176 542 A CA 1.394 53.427 52.037 -0.007 0.000 0.632 542 A CB -0.801 18.168 19.000 -0.053 0.000 0.819 542 A HN 0.402 nan 8.150 nan 0.000 0.445 543 V N 0.335 120.229 119.914 -0.034 0.000 2.231 543 V HA -0.334 3.786 4.120 0.000 0.000 0.248 543 V C 2.588 178.641 176.094 -0.068 0.000 1.054 543 V CA 2.426 64.707 62.300 -0.032 0.000 1.015 543 V CB -0.963 30.852 31.823 -0.013 0.000 0.638 543 V HN 0.525 nan 8.190 nan 0.000 0.444 544 R N -0.557 119.913 120.500 -0.050 0.000 2.092 544 R HA -0.028 4.312 4.340 0.000 0.000 0.231 544 R C 2.301 178.578 176.300 -0.039 0.000 1.119 544 R CA 1.552 57.624 56.100 -0.047 0.000 0.970 544 R CB -0.405 29.872 30.300 -0.039 0.000 0.864 544 R HN 0.472 nan 8.270 nan 0.000 0.440 545 I N 0.534 121.096 120.570 -0.014 0.000 2.179 545 I HA -0.271 3.899 4.170 0.000 0.000 0.242 545 I C 2.618 178.724 176.117 -0.018 0.000 1.088 545 I CA 1.188 62.492 61.300 0.007 0.000 1.357 545 I CB -0.426 37.602 38.000 0.046 0.000 1.051 545 I HN 0.187 nan 8.210 nan 0.000 0.409 546 A N -0.049 122.721 122.820 -0.083 0.000 1.892 546 A HA -0.344 3.976 4.320 0.000 0.000 0.218 546 A C 2.559 179.938 177.584 -0.342 0.000 1.188 546 A CA 2.203 54.071 52.037 -0.281 0.000 0.631 546 A CB -1.503 17.130 19.000 -0.612 0.000 0.822 546 A HN 0.653 nan 8.150 nan 0.000 0.447 547 C N -0.627 118.522 119.300 -0.252 0.000 2.422 547 C HA 0.005 4.465 4.460 0.000 0.000 0.279 547 C C 2.585 177.543 174.990 -0.053 0.000 1.305 547 C CA 1.143 60.065 59.018 -0.159 0.000 1.757 547 C CB -1.657 26.017 27.740 -0.111 0.000 1.962 547 C HN 0.551 nan 8.230 nan 0.000 0.499 548 L N 0.278 121.484 121.223 -0.028 0.000 2.156 548 L HA -0.014 4.326 4.340 0.000 0.000 0.208 548 L C 2.516 179.410 176.870 0.040 0.000 1.095 548 L CA 1.217 56.059 54.840 0.005 0.000 0.770 548 L CB -0.444 41.615 42.059 -0.000 0.000 0.914 548 L HN 0.346 nan 8.230 nan 0.000 0.439 549 I N -0.662 119.959 120.570 0.084 0.000 2.193 549 I HA -0.261 3.909 4.170 0.000 0.000 0.240 549 I C 2.843 179.074 176.117 0.190 0.000 1.084 549 I CA 1.050 62.442 61.300 0.152 0.000 1.365 549 I CB -0.313 37.847 38.000 0.267 0.000 1.064 549 I HN 0.220 nan 8.210 nan 0.000 0.410 550 R N 0.885 121.549 120.500 0.274 0.000 2.103 550 R HA -0.248 4.092 4.340 0.000 0.000 0.242 550 R C 2.281 178.659 176.300 0.130 0.000 1.142 550 R CA 1.847 58.110 56.100 0.271 0.000 0.960 550 R CB -0.218 30.253 30.300 0.285 0.000 0.858 550 R HN 0.444 nan 8.270 nan 0.000 0.439 551 Q N -0.339 119.510 119.800 0.082 0.000 2.014 551 Q HA -0.175 4.165 4.340 0.000 0.000 0.207 551 Q C 2.215 178.238 176.000 0.039 0.000 0.993 551 Q CA 2.526 58.358 55.803 0.047 0.000 0.850 551 Q CB -0.047 28.706 28.738 0.026 0.000 0.916 551 Q HN 0.351 nan 8.270 nan 0.000 0.417 552 S N 0.003 115.726 115.700 0.038 0.000 2.368 552 S HA -0.129 4.341 4.470 0.000 0.000 0.225 552 S C 2.129 176.748 174.600 0.033 0.000 1.030 552 S CA 1.240 59.455 58.200 0.025 0.000 0.999 552 S CB -0.359 62.851 63.200 0.018 0.000 0.844 552 S HN 0.147 nan 8.310 nan 0.000 0.459 553 V N 2.225 122.170 119.914 0.050 0.000 2.233 553 V HA -0.263 3.857 4.120 0.000 0.000 0.247 553 V C 2.529 178.641 176.094 0.031 0.000 1.050 553 V CA 1.872 64.198 62.300 0.042 0.000 1.010 553 V CB -0.820 31.032 31.823 0.049 0.000 0.637 553 V HN 0.513 nan 8.190 nan 0.000 0.444 554 Q N -0.356 119.468 119.800 0.040 0.000 2.226 554 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 554 Q C 2.429 178.441 176.000 0.020 0.000 0.975 554 Q CA 1.646 57.467 55.803 0.031 0.000 0.866 554 Q CB -0.228 28.536 28.738 0.042 0.000 0.915 554 Q HN 0.627 nan 8.270 nan 0.000 0.440 555 S N 0.195 115.906 115.700 0.018 0.000 2.383 555 S HA -0.083 4.387 4.470 0.000 0.000 0.227 555 S C 2.001 176.604 174.600 0.005 0.000 1.026 555 S CA 1.106 59.312 58.200 0.009 0.000 0.981 555 S CB 0.012 63.214 63.200 0.004 0.000 0.818 555 S HN 0.236 nan 8.310 nan 0.000 0.472 556 S N -0.507 115.197 115.700 0.008 0.000 2.456 556 S HA 0.180 4.650 4.470 0.000 0.000 0.224 556 S C 0.746 175.348 174.600 0.003 0.000 1.035 556 S CA 0.300 58.504 58.200 0.005 0.000 0.940 556 S CB 0.429 63.636 63.200 0.012 0.000 0.799 556 S HN 0.505 nan 8.310 nan 0.000 0.508 557 T N 0.487 115.042 114.554 0.002 0.000 2.885 557 T HA 0.488 4.838 4.350 0.000 0.000 0.322 557 T C -2.227 172.469 174.700 -0.006 0.000 1.387 557 T CA -0.598 61.499 62.100 -0.006 0.000 1.041 557 T CB 1.171 70.031 68.868 -0.014 0.000 1.287 557 T HN -0.012 nan 8.240 nan 0.000 0.491 558 L N 5.020 126.236 121.223 -0.011 0.000 2.261 558 L HA 0.851 5.191 4.340 0.000 0.000 0.289 558 L C -0.741 176.117 176.870 -0.020 0.000 1.059 558 L CA -0.026 54.808 54.840 -0.010 0.000 0.816 558 L CB 0.011 42.065 42.059 -0.008 0.000 1.191 558 L HN 0.681 nan 8.230 nan 0.000 0.431 559 I N 3.878 124.436 120.570 -0.019 0.000 2.984 559 I HA 0.433 4.603 4.170 0.000 0.000 0.303 559 I C -1.009 175.094 176.117 -0.024 0.000 1.381 559 I CA -0.794 60.486 61.300 -0.034 0.000 0.988 559 I CB 1.573 39.541 38.000 -0.055 0.000 1.307 559 I HN 0.613 nan 8.210 nan 0.000 0.460 560 R N 5.246 125.726 120.500 -0.033 0.000 2.340 560 R HA 0.600 4.940 4.340 0.000 0.000 0.300 560 R C -1.367 174.910 176.300 -0.038 0.000 1.069 560 R CA -0.629 55.459 56.100 -0.021 0.000 0.984 560 R CB 0.721 31.009 30.300 -0.020 0.000 1.003 560 R HN 0.306 nan 8.270 nan 0.000 0.459 561 V N 4.163 124.076 119.914 -0.002 0.000 2.459 561 V HA 0.470 4.590 4.120 0.000 0.000 0.295 561 V C -0.344 175.772 176.094 0.037 0.000 1.029 561 V CA -1.012 61.273 62.300 -0.024 0.000 0.874 561 V CB 1.375 33.230 31.823 0.054 0.000 0.985 561 V HN 0.549 nan 8.190 nan 0.000 0.438 562 L N 4.214 125.419 121.223 -0.030 0.000 2.388 562 L HA 0.703 5.044 4.340 0.000 0.000 0.264 562 L C -0.920 176.031 176.870 0.135 0.000 0.998 562 L CA 0.013 54.941 54.840 0.147 0.000 0.817 562 L CB 2.137 44.292 42.059 0.159 0.000 1.338 562 L HN 0.472 nan 8.230 nan 0.000 0.414 563 F N 0.409 120.581 119.950 0.370 0.000 2.561 563 F HA 0.410 4.937 4.527 0.000 0.000 0.321 563 F C -0.502 175.468 175.800 0.283 0.000 1.065 563 F CA -0.645 57.565 58.000 0.351 0.000 0.934 563 F CB 1.598 40.730 39.000 0.220 0.000 1.215 563 F HN 0.286 nan 8.300 nan 0.000 0.471 564 Y N 3.346 123.689 120.300 0.071 0.000 2.465 564 Y HA 0.174 4.724 4.550 0.000 0.000 0.331 564 Y C -0.171 175.685 175.900 -0.074 0.000 1.102 564 Y CA 0.155 58.013 58.100 -0.404 0.000 1.358 564 Y CB 0.028 38.245 38.460 -0.404 0.000 1.213 564 Y HN 0.427 nan 8.280 nan 0.000 0.525 565 H N 3.747 122.671 119.070 -0.244 0.000 2.492 565 H HA 0.351 4.907 4.556 0.000 0.000 0.345 565 H C -0.429 174.802 175.328 -0.161 0.000 1.136 565 H CA -0.472 55.506 56.048 -0.118 0.000 1.202 565 H CB 1.960 31.660 29.762 -0.105 0.000 1.524 565 H HN 0.705 nan 8.280 nan 0.000 0.506 566 T N 0.810 115.280 114.554 -0.140 0.000 2.893 566 T HA 0.338 4.688 4.350 0.000 0.000 0.293 566 T C -2.986 171.576 174.700 -0.230 0.000 1.027 566 T CA -2.207 59.783 62.100 -0.183 0.000 0.988 566 T CB 2.385 71.097 68.868 -0.259 0.000 1.043 566 T HN 0.280 nan 8.240 nan 0.000 0.461 567 P HA 0.247 nan 4.420 nan 0.000 0.269 567 P C -0.506 176.701 177.300 -0.154 0.000 1.209 567 P CA 0.266 63.281 63.100 -0.141 0.000 0.776 567 P CB 1.102 32.701 31.700 -0.168 0.000 0.876 568 D N 0.789 121.134 120.400 -0.092 0.000 3.519 568 D HA 0.046 4.686 4.640 0.000 0.000 0.203 568 D C 1.373 177.657 176.300 -0.026 0.000 1.117 568 D CA 0.332 54.322 54.000 -0.016 0.000 1.295 568 D CB -0.028 40.825 40.800 0.088 0.000 0.943 568 D HN 0.155 nan 8.370 nan 0.000 0.220 569 Q N -0.181 119.638 119.800 0.033 0.000 1.909 569 Q HA 0.213 4.553 4.340 0.000 0.000 0.209 569 Q C 0.651 176.714 176.000 0.104 0.000 0.974 569 Q CA 1.234 57.068 55.803 0.052 0.000 0.851 569 Q CB -0.416 28.356 28.738 0.057 0.000 0.904 569 Q HN 0.289 nan 8.270 nan 0.000 0.445 570 N N 0.673 119.439 118.700 0.109 0.000 2.626 570 N HA 0.003 4.743 4.740 0.000 0.000 0.226 570 N C -0.971 174.667 175.510 0.213 0.000 1.376 570 N CA 0.433 53.569 53.050 0.142 0.000 0.894 570 N CB -0.418 38.118 38.487 0.081 0.000 1.218 570 N HN 0.343 nan 8.380 nan 0.000 0.492 571 H N -1.963 117.118 119.070 0.018 0.000 3.047 571 H HA -0.176 4.380 4.556 0.000 0.000 0.263 571 H C 0.054 175.390 175.328 0.013 0.000 1.168 571 H CA 0.406 56.461 56.048 0.012 0.000 1.152 571 H CB -1.088 28.679 29.762 0.009 0.000 1.278 571 H HN 0.287 nan 8.280 nan 0.000 0.339 572 I N 2.234 122.857 120.570 0.089 0.000 2.428 572 I HA 0.067 4.237 4.170 0.000 0.000 0.289 572 I C 0.715 176.856 176.117 0.040 0.000 1.019 572 I CA -0.105 61.234 61.300 0.065 0.000 1.351 572 I CB 0.464 38.503 38.000 0.064 0.000 1.412 572 I HN 0.202 nan 8.210 nan 0.000 0.513 573 E N 7.187 127.421 120.200 0.056 0.000 2.392 573 E HA 0.137 4.487 4.350 0.000 0.000 0.264 573 E C -0.679 175.993 176.600 0.120 0.000 1.024 573 E CA -0.298 56.156 56.400 0.091 0.000 0.903 573 E CB 0.732 30.530 29.700 0.163 0.000 0.963 573 E HN 0.386 nan 8.360 nan 0.000 0.432 574 Q N 2.011 121.801 119.800 -0.017 0.000 2.359 574 Q HA 0.257 4.597 4.340 0.000 0.000 0.274 574 Q C -2.352 173.406 176.000 -0.403 0.000 1.074 574 Q CA -2.117 53.635 55.803 -0.085 0.000 0.810 574 Q CB 2.231 31.012 28.738 0.073 0.000 1.342 574 Q HN 0.340 nan 8.270 nan 0.000 0.427 575 P HA 0.069 nan 4.420 nan 0.000 0.238 575 P C -0.904 176.349 177.300 -0.080 0.000 1.714 575 P CA 0.317 63.057 63.100 -0.600 0.000 0.908 575 P CB -0.898 30.512 31.700 -0.483 0.000 1.893 576 F N -0.852 119.037 119.950 -0.103 0.000 2.620 576 F HA 0.722 5.249 4.527 0.000 0.000 0.320 576 F C -1.585 174.297 175.800 0.136 0.000 1.069 576 F CA -2.086 55.926 58.000 0.021 0.000 0.953 576 F CB 1.269 40.259 39.000 -0.018 0.000 1.322 576 F HN -0.146 nan 8.300 nan 0.000 0.479 577 Y N 2.136 122.539 120.300 0.172 0.000 2.446 577 Y HA 0.741 5.291 4.550 0.000 0.000 0.345 577 Y C -1.930 174.039 175.900 0.116 0.000 0.984 577 Y CA -1.229 56.824 58.100 -0.078 0.000 1.058 577 Y CB 1.849 40.088 38.460 -0.369 0.000 1.220 577 Y HN 0.856 nan 8.280 nan 0.000 0.455 578 L N 7.106 127.838 121.223 -0.819 0.000 2.333 578 L HA 0.462 4.802 4.340 0.000 0.000 0.280 578 L C -0.493 175.860 176.870 -0.862 0.000 1.004 578 L CA -0.803 53.729 54.840 -0.514 0.000 0.820 578 L CB 1.641 43.586 42.059 -0.190 0.000 1.247 578 L HN 0.819 nan 8.230 nan 0.000 0.416 579 M N 2.561 121.929 119.600 -0.386 0.000 2.233 579 M HA 0.528 5.008 4.480 0.000 0.000 0.350 579 M C 0.331 176.556 176.300 -0.125 0.000 1.176 579 M CA 0.605 55.804 55.300 -0.169 0.000 1.150 579 M CB 1.090 33.703 32.600 0.022 0.000 1.530 579 M HN 0.677 nan 8.290 nan 0.000 0.459 580 G N 2.058 110.815 108.800 -0.071 0.000 2.795 580 G HA2 0.190 4.150 3.960 0.000 0.000 0.127 580 G HA3 0.190 4.150 3.960 0.000 0.000 0.127 580 G C -0.168 174.722 174.900 -0.016 0.000 1.203 580 G CA -0.563 44.511 45.100 -0.042 0.000 1.145 580 G HN 0.514 nan 8.290 nan 0.000 0.580 581 R N 0.920 121.422 120.500 0.003 0.000 2.159 581 R HA 0.031 4.371 4.340 0.000 0.000 0.237 581 R C 1.953 178.261 176.300 0.013 0.000 1.131 581 R CA 1.479 57.587 56.100 0.013 0.000 0.982 581 R CB -0.570 29.748 30.300 0.031 0.000 0.868 581 R HN 0.484 nan 8.270 nan 0.000 0.453 582 D N 0.211 120.637 120.400 0.044 0.000 2.133 582 D HA -0.237 4.404 4.640 0.000 0.000 0.192 582 D C 1.588 177.777 176.300 -0.185 0.000 1.001 582 D CA 1.162 55.177 54.000 0.026 0.000 0.844 582 D CB -0.145 40.765 40.800 0.184 0.000 0.944 582 D HN 0.202 nan 8.370 nan 0.000 0.447 583 K N 0.502 120.820 120.400 -0.137 0.000 2.113 583 K HA -0.189 4.132 4.320 0.000 0.000 0.208 583 K C 1.979 178.461 176.600 -0.196 0.000 1.047 583 K CA 1.378 57.553 56.287 -0.188 0.000 0.928 583 K CB -0.078 32.358 32.500 -0.106 0.000 0.716 583 K HN 0.079 nan 8.250 nan 0.000 0.446 584 A N 1.376 124.119 122.820 -0.129 0.000 1.873 584 A HA -0.121 4.199 4.320 0.000 0.000 0.215 584 A C 2.171 179.682 177.584 -0.122 0.000 1.186 584 A CA 1.188 53.166 52.037 -0.100 0.000 0.616 584 A CB -0.597 18.371 19.000 -0.054 0.000 0.823 584 A HN 0.276 nan 8.150 nan 0.000 0.442 585 L N -0.608 120.537 121.223 -0.129 0.000 2.013 585 L HA -0.269 4.071 4.340 0.000 0.000 0.212 585 L C 3.126 179.868 176.870 -0.212 0.000 1.073 585 L CA 1.406 56.187 54.840 -0.099 0.000 0.753 585 L CB -0.913 41.159 42.059 0.022 0.000 0.890 585 L HN 0.454 nan 8.230 nan 0.000 0.432 586 A N -0.117 122.345 122.820 -0.597 0.000 1.865 586 A HA -0.173 4.147 4.320 0.000 0.000 0.217 586 A C 2.388 179.827 177.584 -0.241 0.000 1.191 586 A CA 2.086 53.729 52.037 -0.656 0.000 0.623 586 A CB -0.967 17.407 19.000 -1.043 0.000 0.826 586 A HN 0.186 nan 8.150 nan 0.000 0.444 587 V N -0.058 119.730 119.914 -0.209 0.000 2.255 587 V HA -0.281 3.839 4.120 0.000 0.000 0.247 587 V C 2.649 178.735 176.094 -0.015 0.000 1.051 587 V CA 2.627 64.864 62.300 -0.106 0.000 1.018 587 V CB -0.723 31.030 31.823 -0.117 0.000 0.641 587 V HN 0.793 nan 8.190 nan 0.000 0.445 588 E N -0.025 120.151 120.200 -0.040 0.000 2.085 588 E HA -0.289 4.061 4.350 0.000 0.000 0.194 588 E C 2.278 178.881 176.600 0.006 0.000 0.994 588 E CA 1.973 58.364 56.400 -0.015 0.000 0.801 588 E CB -0.360 29.327 29.700 -0.022 0.000 0.743 588 E HN 0.643 nan 8.360 nan 0.000 0.453 589 Q N -0.898 118.910 119.800 0.014 0.000 2.084 589 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 589 Q C 2.051 178.072 176.000 0.036 0.000 0.978 589 Q CA 1.626 57.446 55.803 0.028 0.000 0.844 589 Q CB -0.340 28.444 28.738 0.077 0.000 0.898 589 Q HN 0.438 nan 8.270 nan 0.000 0.426 590 F N 1.109 121.014 119.950 -0.075 0.000 2.069 590 F HA -0.242 4.285 4.527 0.000 0.000 0.298 590 F C 1.951 177.742 175.800 -0.014 0.000 1.113 590 F CA 1.706 59.669 58.000 -0.062 0.000 1.214 590 F CB -0.335 38.595 39.000 -0.117 0.000 0.978 590 F HN 0.065 nan 8.300 nan 0.000 0.474 591 I N -0.576 120.024 120.570 0.049 0.000 2.194 591 I HA -0.376 3.794 4.170 0.000 0.000 0.246 591 I C 2.750 178.823 176.117 -0.074 0.000 1.093 591 I CA 1.761 63.041 61.300 -0.034 0.000 1.355 591 I CB -0.691 37.314 38.000 0.008 0.000 1.046 591 I HN 0.294 nan 8.210 nan 0.000 0.413 592 S N 0.574 116.243 115.700 -0.053 0.000 2.371 592 S HA -0.142 4.328 4.470 0.000 0.000 0.224 592 S C 2.187 176.766 174.600 -0.036 0.000 1.029 592 S CA 1.032 59.210 58.200 -0.036 0.000 0.978 592 S CB -0.136 63.046 63.200 -0.031 0.000 0.833 592 S HN 0.299 nan 8.310 nan 0.000 0.466 593 R N -0.670 119.780 120.500 -0.082 0.000 2.091 593 R HA -0.051 4.289 4.340 0.000 0.000 0.238 593 R C 2.104 178.396 176.300 -0.013 0.000 1.136 593 R CA 1.826 57.911 56.100 -0.023 0.000 0.959 593 R CB -0.602 29.664 30.300 -0.057 0.000 0.856 593 R HN 0.517 nan 8.270 nan 0.000 0.437 594 F N 2.117 121.808 119.950 -0.431 0.000 2.075 594 F HA -0.217 4.310 4.527 0.000 0.000 0.297 594 F C 1.966 177.627 175.800 -0.232 0.000 1.113 594 F CA 1.577 59.292 58.000 -0.476 0.000 1.218 594 F CB -0.225 38.291 39.000 -0.807 0.000 0.984 594 F HN -0.038 nan 8.300 nan 0.000 0.472 595 N N 0.074 118.797 118.700 0.038 0.000 2.205 595 N HA -0.159 4.581 4.740 0.000 0.000 0.186 595 N C 1.612 177.098 175.510 -0.041 0.000 1.015 595 N CA 1.549 54.605 53.050 0.010 0.000 0.862 595 N CB -0.643 37.863 38.487 0.032 0.000 0.986 595 N HN 0.373 nan 8.380 nan 0.000 0.429 596 S N -1.591 114.113 115.700 0.008 0.000 2.614 596 S HA 0.413 4.883 4.470 0.000 0.000 0.230 596 S C 1.190 175.686 174.600 -0.173 0.000 0.952 596 S CA 0.127 58.340 58.200 0.021 0.000 0.949 596 S CB 0.249 63.566 63.200 0.194 0.000 0.786 596 S HN 0.398 nan 8.310 nan 0.000 0.478 597 G N 0.535 109.183 108.800 -0.254 0.000 2.157 597 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 597 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 597 G C 0.263 174.916 174.900 -0.412 0.000 0.979 597 G CA 0.300 45.180 45.100 -0.366 0.000 0.650 597 G HN 0.592 nan 8.290 nan 0.000 0.529 598 Y N 0.109 120.303 120.300 -0.177 0.000 2.544 598 Y HA 0.360 4.910 4.550 0.000 0.000 0.286 598 Y C 1.472 177.405 175.900 0.055 0.000 1.141 598 Y CA 0.263 58.310 58.100 -0.088 0.000 1.299 598 Y CB 0.478 38.935 38.460 -0.004 0.000 1.030 598 Y HN 0.239 nan 8.280 nan 0.000 0.543 599 I N 1.594 122.210 120.570 0.078 0.000 2.355 599 I HA 0.298 4.468 4.170 0.000 0.000 0.288 599 I C -0.306 175.949 176.117 0.229 0.000 0.999 599 I CA -0.845 60.555 61.300 0.167 0.000 1.163 599 I CB 1.162 39.208 38.000 0.075 0.000 1.316 599 I HN -0.076 nan 8.210 nan 0.000 0.454 600 K N 3.847 124.479 120.400 0.386 0.000 2.477 600 K HA 0.810 5.130 4.320 0.000 0.000 0.255 600 K C -0.886 175.941 176.600 0.379 0.000 0.952 600 K CA -0.715 55.825 56.287 0.421 0.000 0.826 600 K CB 3.449 36.160 32.500 0.351 0.000 1.331 600 K HN 0.659 nan 8.250 nan 0.000 0.437 601 A N 0.946 123.852 122.820 0.144 0.000 2.306 601 A HA 0.576 4.896 4.320 0.000 0.000 0.330 601 A C -0.079 177.535 177.584 0.050 0.000 1.146 601 A CA -0.470 51.569 52.037 0.003 0.000 0.827 601 A CB 0.677 19.494 19.000 -0.305 0.000 1.178 601 A HN 0.691 nan 8.150 nan 0.000 0.490 602 S N 0.438 116.176 115.700 0.063 0.000 2.617 602 S HA 0.291 4.762 4.470 0.000 0.000 0.283 602 S C 0.776 175.433 174.600 0.095 0.000 1.189 602 S CA -0.196 58.087 58.200 0.139 0.000 1.036 602 S CB 1.415 64.735 63.200 0.199 0.000 1.014 602 S HN 0.814 nan 8.310 nan 0.000 0.522 603 Q N 0.864 120.724 119.800 0.100 0.000 2.096 603 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 603 Q C 1.442 177.479 176.000 0.062 0.000 0.982 603 Q CA 1.771 57.607 55.803 0.055 0.000 0.850 603 Q CB -0.106 28.662 28.738 0.050 0.000 0.901 603 Q HN 0.916 nan 8.270 nan 0.000 0.422 604 E N 0.935 121.199 120.200 0.107 0.000 2.368 604 E HA -0.037 4.314 4.350 0.000 0.000 0.188 604 E C 0.186 176.858 176.600 0.121 0.000 1.061 604 E CA -0.256 56.198 56.400 0.090 0.000 0.933 604 E CB -0.345 29.402 29.700 0.078 0.000 1.091 604 E HN 0.230 nan 8.360 nan 0.000 0.458 605 L N 2.222 123.517 121.223 0.120 0.000 2.747 605 L HA -0.072 4.268 4.340 0.000 0.000 0.286 605 L C -0.583 176.302 176.870 0.026 0.000 1.216 605 L CA 0.483 55.385 54.840 0.103 0.000 0.930 605 L CB 0.154 42.253 42.059 0.066 0.000 1.216 605 L HN -0.083 nan 8.230 nan 0.000 0.486 606 V N 5.867 125.790 119.914 0.014 0.000 2.465 606 V HA 0.475 4.595 4.120 0.000 0.000 0.279 606 V C 0.515 176.511 176.094 -0.163 0.000 1.045 606 V CA -0.159 62.053 62.300 -0.146 0.000 0.938 606 V CB 1.281 33.029 31.823 -0.124 0.000 0.986 606 V HN 0.939 nan 8.190 nan 0.000 0.467 607 S N 3.501 119.024 115.700 -0.296 0.000 2.446 607 S HA 0.401 4.871 4.470 0.000 0.000 0.230 607 S C -0.113 174.372 174.600 -0.191 0.000 1.051 607 S CA -0.537 57.564 58.200 -0.164 0.000 1.113 607 S CB 0.362 63.543 63.200 -0.033 0.000 1.184 607 S HN 0.583 nan 8.310 nan 0.000 0.435 608 Y N 2.144 122.455 120.300 0.018 0.000 2.457 608 Y HA -0.016 4.534 4.550 0.000 0.000 0.292 608 Y C 2.757 178.702 175.900 0.075 0.000 1.125 608 Y CA 1.326 59.445 58.100 0.032 0.000 1.254 608 Y CB 0.288 38.763 38.460 0.024 0.000 1.012 608 Y HN 0.767 nan 8.280 nan 0.000 0.555 609 T N -3.491 111.199 114.554 0.226 0.000 3.044 609 T HA 0.146 4.496 4.350 0.000 0.000 0.250 609 T C 1.376 176.130 174.700 0.090 0.000 1.081 609 T CA 0.432 62.648 62.100 0.195 0.000 1.040 609 T CB -0.232 68.795 68.868 0.266 0.000 0.962 609 T HN 0.275 nan 8.240 nan 0.000 0.506 610 I N -0.208 120.388 120.570 0.045 0.000 3.445 610 I HA 0.246 4.416 4.170 0.000 0.000 0.288 610 I C 2.549 178.650 176.117 -0.027 0.000 1.198 610 I CA -0.059 61.218 61.300 -0.038 0.000 1.417 610 I CB 0.059 38.016 38.000 -0.071 0.000 1.205 610 I HN -0.028 nan 8.210 nan 0.000 0.448 611 K N 1.327 121.721 120.400 -0.010 0.000 2.152 611 K HA -0.083 4.237 4.320 0.000 0.000 0.206 611 K C 1.973 178.562 176.600 -0.019 0.000 1.048 611 K CA 1.291 57.570 56.287 -0.013 0.000 0.933 611 K CB -0.136 32.342 32.500 -0.037 0.000 0.721 611 K HN 0.350 nan 8.250 nan 0.000 0.447 612 L N 0.206 121.418 121.223 -0.019 0.000 2.376 612 L HA -0.093 4.247 4.340 0.000 0.000 0.219 612 L C 1.762 178.580 176.870 -0.088 0.000 1.133 612 L CA 0.732 55.553 54.840 -0.032 0.000 0.816 612 L CB -0.070 41.986 42.059 -0.006 0.000 0.933 612 L HN 0.048 nan 8.230 nan 0.000 0.449 613 S N -2.942 112.668 115.700 -0.151 0.000 2.539 613 S HA 0.169 4.639 4.470 0.000 0.000 0.226 613 S C 0.021 174.299 174.600 -0.537 0.000 1.054 613 S CA -0.111 57.886 58.200 -0.339 0.000 0.910 613 S CB 0.347 63.293 63.200 -0.423 0.000 0.818 613 S HN 0.410 nan 8.310 nan 0.000 0.490 614 H N 0.401 119.454 119.070 -0.030 0.000 3.012 614 H HA 0.347 4.904 4.556 0.000 0.000 0.367 614 H C -1.533 173.807 175.328 0.019 0.000 1.211 614 H CA -1.139 54.918 56.048 0.014 0.000 1.139 614 H CB 0.930 30.724 29.762 0.054 0.000 1.838 614 H HN -0.032 nan 8.280 nan 0.000 0.550 615 D N 2.797 123.307 120.400 0.183 0.000 2.502 615 D HA -0.031 4.609 4.640 0.000 0.000 0.249 615 D C -1.617 174.782 176.300 0.165 0.000 1.188 615 D CA -1.330 52.746 54.000 0.127 0.000 0.890 615 D CB 0.931 41.788 40.800 0.095 0.000 1.140 615 D HN 0.229 nan 8.370 nan 0.000 0.505 616 P HA -0.130 nan 4.420 nan 0.000 0.217 616 P C 1.512 178.940 177.300 0.213 0.000 1.150 616 P CA 0.540 63.743 63.100 0.172 0.000 0.832 616 P CB 0.190 31.959 31.700 0.115 0.000 0.787 617 I N -0.090 120.553 120.570 0.122 0.000 2.315 617 I HA -0.182 3.988 4.170 0.000 0.000 0.248 617 I C 2.361 178.573 176.117 0.158 0.000 1.117 617 I CA 1.463 62.821 61.300 0.096 0.000 1.404 617 I CB -1.545 36.382 38.000 -0.121 0.000 1.071 617 I HN 0.126 nan 8.210 nan 0.000 0.419 618 E N 0.373 120.656 120.200 0.138 0.000 2.106 618 E HA -0.282 4.068 4.350 0.000 0.000 0.192 618 E C 2.431 179.105 176.600 0.123 0.000 0.984 618 E CA 1.132 57.610 56.400 0.130 0.000 0.806 618 E CB -0.345 29.424 29.700 0.115 0.000 0.750 618 E HN 0.477 nan 8.360 nan 0.000 0.458 619 Y N 0.435 120.733 120.300 -0.003 0.000 2.145 619 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 619 Y C 2.120 178.034 175.900 0.024 0.000 1.145 619 Y CA 1.658 59.718 58.100 -0.068 0.000 1.148 619 Y CB -0.165 38.275 38.460 -0.033 0.000 0.981 619 Y HN 0.216 nan 8.280 nan 0.000 0.507 620 L N -0.397 120.923 121.223 0.160 0.000 2.083 620 L HA -0.190 4.150 4.340 0.000 0.000 0.209 620 L C 2.011 178.922 176.870 0.068 0.000 1.083 620 L CA 1.410 56.316 54.840 0.109 0.000 0.752 620 L CB -0.881 41.342 42.059 0.274 0.000 0.899 620 L HN 0.268 nan 8.230 nan 0.000 0.433 621 L N -0.180 121.135 121.223 0.154 0.000 2.079 621 L HA -0.225 4.115 4.340 0.000 0.000 0.210 621 L C 2.547 179.414 176.870 -0.005 0.000 1.081 621 L CA 1.673 56.585 54.840 0.120 0.000 0.752 621 L CB -1.256 40.914 42.059 0.184 0.000 0.896 621 L HN 0.433 nan 8.230 nan 0.000 0.433 622 E N -0.926 119.237 120.200 -0.063 0.000 2.085 622 E HA -0.254 4.096 4.350 0.000 0.000 0.194 622 E C 2.192 178.709 176.600 -0.139 0.000 0.994 622 E CA 1.357 57.689 56.400 -0.112 0.000 0.801 622 E CB -0.022 29.573 29.700 -0.175 0.000 0.743 622 E HN 0.569 nan 8.360 nan 0.000 0.453 623 Q N -0.119 119.565 119.800 -0.193 0.000 2.119 623 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 623 Q C 2.226 178.137 176.000 -0.148 0.000 0.972 623 Q CA 0.860 56.556 55.803 -0.178 0.000 0.847 623 Q CB -0.010 28.597 28.738 -0.217 0.000 0.903 623 Q HN 0.366 nan 8.270 nan 0.000 0.433 624 I N 0.531 121.012 120.570 -0.148 0.000 2.394 624 I HA -0.276 3.894 4.170 0.000 0.000 0.251 624 I C 2.417 178.444 176.117 -0.149 0.000 1.136 624 I CA 0.998 62.179 61.300 -0.197 0.000 1.425 624 I CB -0.034 37.789 38.000 -0.296 0.000 1.079 624 I HN 0.225 nan 8.210 nan 0.000 0.425 625 Q N 0.640 120.384 119.800 -0.094 0.000 2.224 625 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 625 Q C 1.474 177.454 176.000 -0.032 0.000 0.970 625 Q CA 1.122 56.893 55.803 -0.054 0.000 0.865 625 Q CB 0.147 28.867 28.738 -0.029 0.000 0.922 625 Q HN 0.410 nan 8.270 nan 0.000 0.445 626 N N -0.396 118.277 118.700 -0.044 0.000 2.398 626 N HA 0.042 4.782 4.740 0.000 0.000 0.188 626 N C -0.481 175.042 175.510 0.022 0.000 1.122 626 N CA 0.156 53.201 53.050 -0.008 0.000 0.866 626 N CB 0.298 38.762 38.487 -0.038 0.000 0.970 626 N HN 0.272 nan 8.380 nan 0.000 0.462 627 L N 1.362 122.571 121.223 -0.022 0.000 2.367 627 L HA 0.103 4.443 4.340 0.000 0.000 0.275 627 L C -0.013 176.856 176.870 -0.003 0.000 1.129 627 L CA 0.451 55.267 54.840 -0.040 0.000 0.839 627 L CB 0.355 42.348 42.059 -0.110 0.000 1.133 627 L HN 0.162 nan 8.230 nan 0.000 0.453 628 H N 3.192 122.223 119.070 -0.064 0.000 2.946 628 H HA 0.283 4.839 4.556 0.000 0.000 0.365 628 H C 0.149 175.447 175.328 -0.049 0.000 1.197 628 H CA -0.789 55.230 56.048 -0.048 0.000 1.131 628 H CB 2.079 31.817 29.762 -0.040 0.000 1.849 628 H HN 0.531 nan 8.280 nan 0.000 0.555 629 R N 0.182 120.716 120.500 0.057 0.000 2.092 629 R HA 0.032 4.372 4.340 0.000 0.000 0.231 629 R C 0.190 176.491 176.300 0.002 0.000 1.119 629 R CA 0.994 57.097 56.100 0.005 0.000 0.970 629 R CB 0.175 30.472 30.300 -0.005 0.000 0.864 629 R HN 0.424 nan 8.270 nan 0.000 0.440 647 R N 1.721 122.219 120.500 -0.004 0.000 2.782 647 R HA 0.393 4.733 4.340 0.000 0.000 0.293 647 R C -0.859 175.447 176.300 0.010 0.000 1.333 647 R CA -0.160 55.946 56.100 0.009 0.000 1.479 647 R CB 0.130 30.438 30.300 0.013 0.000 1.306 647 R HN 0.213 nan 8.270 nan 0.000 0.654 648 I N -0.418 120.153 120.570 0.002 0.000 2.382 648 I HA 0.418 4.588 4.170 0.000 0.000 0.285 648 I C 0.219 176.336 176.117 0.000 0.000 1.007 648 I CA -0.908 60.390 61.300 -0.003 0.000 1.142 648 I CB 1.767 39.756 38.000 -0.018 0.000 1.289 648 I HN 0.099 nan 8.210 nan 0.000 0.453 649 S N 4.054 119.769 115.700 0.026 0.000 2.558 649 S HA 0.029 4.499 4.470 0.000 0.000 0.288 649 S C 0.493 175.083 174.600 -0.017 0.000 1.318 649 S CA 0.189 58.417 58.200 0.047 0.000 1.056 649 S CB 0.719 64.013 63.200 0.157 0.000 0.853 649 S HN 0.867 nan 8.310 nan 0.000 0.505 650 D N 0.630 121.007 120.400 -0.038 0.000 2.582 650 D HA 0.111 4.751 4.640 0.000 0.000 0.246 650 D C -0.245 175.983 176.300 -0.121 0.000 1.334 650 D CA -0.216 53.731 54.000 -0.088 0.000 0.805 650 D CB -0.274 40.478 40.800 -0.080 0.000 1.087 650 D HN 0.532 nan 8.370 nan 0.000 0.499 651 D N 0.961 121.278 120.400 -0.139 0.000 2.123 651 D HA -0.036 4.604 4.640 0.000 0.000 0.200 651 D C 2.102 178.269 176.300 -0.222 0.000 0.976 651 D CA 0.435 54.322 54.000 -0.189 0.000 0.831 651 D CB 0.354 41.007 40.800 -0.244 0.000 0.974 651 D HN 0.148 nan 8.370 nan 0.000 0.469 652 L N 0.243 121.298 121.223 -0.279 0.000 2.072 652 L HA -0.073 4.267 4.340 0.000 0.000 0.205 652 L C 2.120 178.918 176.870 -0.120 0.000 1.079 652 L CA 0.810 55.559 54.840 -0.151 0.000 0.752 652 L CB -0.136 41.908 42.059 -0.024 0.000 0.906 652 L HN 0.057 nan 8.230 nan 0.000 0.436 653 I N 0.549 121.018 120.570 -0.168 0.000 2.163 653 I HA -0.326 3.845 4.170 0.000 0.000 0.243 653 I C 2.263 178.186 176.117 -0.323 0.000 1.085 653 I CA 1.637 62.786 61.300 -0.252 0.000 1.347 653 I CB -0.207 37.625 38.000 -0.280 0.000 1.044 653 I HN 0.173 nan 8.210 nan 0.000 0.408 654 I N 0.533 120.952 120.570 -0.253 0.000 2.208 654 I HA -0.334 3.836 4.170 0.000 0.000 0.245 654 I C 2.579 178.529 176.117 -0.278 0.000 1.097 654 I CA 1.394 62.536 61.300 -0.262 0.000 1.363 654 I CB -0.738 37.172 38.000 -0.151 0.000 1.051 654 I HN 0.319 nan 8.210 nan 0.000 0.413 655 A N 0.312 123.060 122.820 -0.120 0.000 1.933 655 A HA -0.146 4.174 4.320 0.000 0.000 0.218 655 A C 2.426 179.939 177.584 -0.118 0.000 1.175 655 A CA 1.753 53.792 52.037 0.004 0.000 0.628 655 A CB -0.862 18.247 19.000 0.181 0.000 0.814 655 A HN 0.258 nan 8.150 nan 0.000 0.444 656 V N 0.173 120.000 119.914 -0.144 0.000 2.307 656 V HA -0.241 3.879 4.120 0.000 0.000 0.245 656 V C 2.397 178.340 176.094 -0.252 0.000 1.045 656 V CA 1.851 64.074 62.300 -0.128 0.000 1.024 656 V CB -0.681 31.078 31.823 -0.106 0.000 0.651 656 V HN 0.576 nan 8.190 nan 0.000 0.449 657 I N -0.508 119.779 120.570 -0.472 0.000 2.248 657 I HA -0.311 3.859 4.170 0.000 0.000 0.248 657 I C 2.471 178.398 176.117 -0.316 0.000 1.107 657 I CA 1.532 62.547 61.300 -0.476 0.000 1.373 657 I CB -0.293 37.359 38.000 -0.581 0.000 1.055 657 I HN 0.292 nan 8.210 nan 0.000 0.418 658 M N -0.160 119.163 119.600 -0.462 0.000 2.248 658 M HA 0.021 4.501 4.480 0.000 0.000 0.265 658 M C 2.621 178.708 176.300 -0.355 0.000 1.079 658 M CA 1.467 56.425 55.300 -0.569 0.000 1.150 658 M CB -1.362 30.447 32.600 -1.319 0.000 1.366 658 M HN 0.233 nan 8.290 nan 0.000 0.433 659 A N 1.028 123.703 122.820 -0.242 0.000 1.908 659 A HA -0.186 4.134 4.320 0.000 0.000 0.218 659 A C 2.361 179.905 177.584 -0.067 0.000 1.181 659 A CA 2.805 54.829 52.037 -0.022 0.000 0.627 659 A CB -1.318 17.744 19.000 0.102 0.000 0.818 659 A HN 0.607 nan 8.150 nan 0.000 0.445 660 T N -3.614 110.887 114.554 -0.089 0.000 2.708 660 T HA -0.253 4.097 4.350 0.000 0.000 0.266 660 T C 1.876 176.425 174.700 -0.253 0.000 1.037 660 T CA 1.623 63.615 62.100 -0.181 0.000 1.146 660 T CB -0.666 68.142 68.868 -0.099 0.000 0.865 660 T HN 0.429 nan 8.240 nan 0.000 0.435 661 Y N 2.043 122.172 120.300 -0.284 0.000 2.128 661 Y HA -0.010 4.540 4.550 0.000 0.000 0.284 661 Y C 1.932 177.681 175.900 -0.251 0.000 1.154 661 Y CA 1.067 59.017 58.100 -0.250 0.000 1.149 661 Y CB -0.486 37.830 38.460 -0.239 0.000 0.976 661 Y HN 0.126 nan 8.280 nan 0.000 0.505 662 L N -1.061 119.988 121.223 -0.291 0.000 2.552 662 L HA -0.118 4.222 4.340 0.000 0.000 0.227 662 L C 2.499 179.187 176.870 -0.304 0.000 1.146 662 L CA 0.586 55.238 54.840 -0.312 0.000 0.858 662 L CB -2.084 39.951 42.059 -0.040 0.000 0.969 662 L HN 0.424 nan 8.230 nan 0.000 0.451 663 C N -0.134 118.823 119.300 -0.573 0.000 2.391 663 C HA -0.222 4.238 4.460 0.000 0.000 0.276 663 C C 1.520 176.246 174.990 -0.441 0.000 1.217 663 C CA 0.238 58.714 59.018 -0.903 0.000 1.766 663 C CB -0.575 26.784 27.740 -0.635 0.000 2.046 663 C HN 0.501 nan 8.230 nan 0.000 0.475 664 D N -0.291 119.972 120.400 -0.228 0.000 2.361 664 D HA 0.029 4.669 4.640 0.000 0.000 0.239 664 D C 0.769 177.064 176.300 -0.009 0.000 1.200 664 D CA 0.182 54.126 54.000 -0.093 0.000 0.915 664 D CB 0.529 41.268 40.800 -0.101 0.000 1.170 664 D HN 0.238 nan 8.370 nan 0.000 0.444 665 D N 1.485 121.881 120.400 -0.007 0.000 2.269 665 D HA -0.075 4.565 4.640 0.000 0.000 0.208 665 D C 1.843 178.133 176.300 -0.018 0.000 0.963 665 D CA 0.348 54.359 54.000 0.019 0.000 0.864 665 D CB -0.175 40.634 40.800 0.015 0.000 0.936 665 D HN 0.422 nan 8.370 nan 0.000 0.505 666 I N 0.319 120.824 120.570 -0.107 0.000 2.381 666 I HA -0.311 3.859 4.170 0.000 0.000 0.255 666 I C 1.197 177.098 176.117 -0.360 0.000 1.140 666 I CA 1.517 62.662 61.300 -0.258 0.000 1.404 666 I CB -0.086 37.685 38.000 -0.382 0.000 1.075 666 I HN 0.145 nan 8.210 nan 0.000 0.433 667 H N -1.485 117.622 119.070 0.062 0.000 2.755 667 H HA 0.322 4.878 4.556 0.000 0.000 0.273 667 H C 1.954 177.430 175.328 0.247 0.000 1.055 667 H CA 0.508 56.655 56.048 0.165 0.000 1.191 667 H CB 0.263 30.196 29.762 0.285 0.000 1.536 667 H HN 0.203 nan 8.280 nan 0.000 0.529 668 A N 1.240 124.223 122.820 0.272 0.000 1.972 668 A HA -0.145 4.175 4.320 0.000 0.000 0.219 668 A C 1.897 179.618 177.584 0.229 0.000 1.169 668 A CA 1.675 53.882 52.037 0.283 0.000 0.635 668 A CB -0.642 18.453 19.000 0.159 0.000 0.810 668 A HN 0.428 nan 8.150 nan 0.000 0.446 669 I N -2.479 118.158 120.570 0.112 0.000 2.756 669 I HA -0.071 4.099 4.170 0.000 0.000 0.262 669 I C 1.876 177.986 176.117 -0.011 0.000 1.225 669 I CA 0.804 62.134 61.300 0.050 0.000 1.472 669 I CB -0.513 37.490 38.000 0.006 0.000 1.094 669 I HN -0.019 nan 8.210 nan 0.000 0.454 670 R N 1.053 121.493 120.500 -0.099 0.000 2.189 670 R HA 0.113 4.453 4.340 0.000 0.000 0.218 670 R C 0.150 176.183 176.300 -0.445 0.000 1.074 670 R CA 0.361 56.189 56.100 -0.453 0.000 0.991 670 R CB -0.750 28.890 30.300 -1.101 0.000 0.883 670 R HN 0.343 nan 8.270 nan 0.000 0.457 671 F N 1.111 120.995 119.950 -0.110 0.000 2.445 671 F HA 0.297 4.824 4.527 0.000 0.000 0.359 671 F C 0.979 176.781 175.800 0.004 0.000 1.101 671 F CA -0.064 57.944 58.000 0.013 0.000 1.177 671 F CB 0.677 39.709 39.000 0.054 0.000 1.110 671 F HN -0.246 nan 8.300 nan 0.000 0.522 672 R N 1.665 122.266 120.500 0.168 0.000 2.740 672 R HA 0.555 4.896 4.340 0.000 0.000 0.273 672 R C -1.560 174.774 176.300 0.057 0.000 0.998 672 R CA -0.909 55.188 56.100 -0.005 0.000 0.900 672 R CB 1.829 31.965 30.300 -0.274 0.000 1.223 672 R HN 0.386 nan 8.270 nan 0.000 0.466 673 V N 3.304 123.239 119.914 0.035 0.000 2.555 673 V HA -0.059 4.061 4.120 0.000 0.000 0.299 673 V C 0.778 176.950 176.094 0.131 0.000 1.012 673 V CA 0.847 63.206 62.300 0.099 0.000 1.180 673 V CB 0.544 32.401 31.823 0.057 0.000 0.887 673 V HN 0.771 nan 8.190 nan 0.000 0.476 674 S N 0.000 115.888 115.700 0.313 0.000 2.498 674 S HA 0.000 4.470 4.470 0.000 0.000 0.327 674 S CA 0.000 58.365 58.200 0.275 0.000 1.107 674 S CB 0.000 63.320 63.200 0.200 0.000 0.593 674 S HN 0.000 nan 8.310 nan 0.000 0.517