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 3n4q_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 0.000 176.867 176.870 -0.005 0.000 1.165 429 L CA 0.000 54.840 54.840 0.001 0.000 0.813 429 L CB 0.000 42.060 42.059 0.002 0.000 0.961 430 I N 0.435 120.996 120.570 -0.014 0.000 2.465 430 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 430 I C 0.018 176.153 176.117 0.029 0.000 1.014 430 I CA -0.716 60.582 61.300 -0.004 0.000 1.093 430 I CB 2.210 40.158 38.000 -0.087 0.000 1.267 430 I HN 0.701 nan 8.210 nan 0.000 0.431 431 T N 2.530 117.119 114.554 0.059 0.000 2.906 431 T HA -0.011 4.339 4.350 -0.000 0.000 0.320 431 T C 0.661 175.397 174.700 0.060 0.000 1.088 431 T CA -0.332 61.796 62.100 0.047 0.000 1.120 431 T CB 0.472 69.360 68.868 0.033 0.000 1.000 431 T HN 0.566 nan 8.240 nan 0.000 0.550 432 D N 0.446 120.870 120.400 0.039 0.000 2.264 432 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 432 D C 1.881 178.211 176.300 0.049 0.000 0.966 432 D CA 0.743 54.769 54.000 0.043 0.000 0.864 432 D CB -0.187 40.630 40.800 0.027 0.000 0.933 432 D HN 0.712 nan 8.370 nan 0.000 0.499 433 Q N 0.860 120.681 119.800 0.035 0.000 2.033 433 Q HA -0.130 4.209 4.340 -0.000 0.000 0.196 433 Q C 1.952 177.968 176.000 0.026 0.000 0.970 433 Q CA 1.691 57.506 55.803 0.020 0.000 0.828 433 Q CB 0.003 28.736 28.738 -0.008 0.000 0.895 433 Q HN 0.311 nan 8.270 nan 0.000 0.440 434 S N 0.349 116.064 115.700 0.026 0.000 2.420 434 S HA -0.189 4.281 4.470 -0.000 0.000 0.237 434 S C 1.759 176.405 174.600 0.076 0.000 1.023 434 S CA 0.997 59.171 58.200 -0.043 0.000 0.991 434 S CB -0.352 62.830 63.200 -0.030 0.000 0.792 434 S HN 0.337 nan 8.310 nan 0.000 0.488 435 R N 1.335 121.983 120.500 0.248 0.000 2.065 435 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 435 R C 2.492 178.921 176.300 0.216 0.000 1.161 435 R CA 1.381 57.661 56.100 0.300 0.000 0.923 435 R CB -0.757 29.663 30.300 0.201 0.000 0.822 435 R HN 0.537 nan 8.270 nan 0.000 0.437 436 E N 1.339 121.615 120.200 0.127 0.000 2.200 436 E HA -0.267 4.083 4.350 -0.000 0.000 0.211 436 E C 1.767 178.405 176.600 0.064 0.000 1.048 436 E CA 1.981 58.431 56.400 0.083 0.000 0.851 436 E CB -0.041 29.687 29.700 0.047 0.000 0.747 436 E HN 0.300 nan 8.360 nan 0.000 0.462 437 E N -0.853 119.372 120.200 0.042 0.000 2.107 437 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 437 E C 1.955 178.564 176.600 0.014 0.000 0.982 437 E CA 0.777 57.174 56.400 -0.005 0.000 0.809 437 E CB -0.379 29.288 29.700 -0.055 0.000 0.756 437 E HN 0.369 nan 8.360 nan 0.000 0.459 438 F N 2.827 122.711 119.950 -0.110 0.000 2.091 438 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 438 F C 2.059 177.852 175.800 -0.012 0.000 1.103 438 F CA 1.872 59.825 58.000 -0.078 0.000 1.228 438 F CB -0.156 38.851 39.000 0.012 0.000 0.984 438 F HN -0.055 nan 8.300 nan 0.000 0.477 439 D N 0.388 120.851 120.400 0.105 0.000 2.104 439 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 439 D C 1.866 178.127 176.300 -0.065 0.000 0.994 439 D CA 2.067 56.078 54.000 0.018 0.000 0.830 439 D CB -0.293 40.558 40.800 0.085 0.000 0.959 439 D HN 0.517 nan 8.370 nan 0.000 0.452 440 I N -2.705 117.833 120.570 -0.053 0.000 4.018 440 I HA 0.257 4.427 4.170 -0.000 0.000 0.337 440 I C -0.073 175.985 176.117 -0.098 0.000 1.327 440 I CA -0.251 61.011 61.300 -0.063 0.000 1.100 440 I CB 0.522 38.502 38.000 -0.033 0.000 1.025 440 I HN -0.161 nan 8.210 nan 0.000 0.396 441 L N 3.944 125.081 121.223 -0.143 0.000 2.324 441 L HA 0.576 4.916 4.340 -0.000 0.000 0.274 441 L C -0.745 175.960 176.870 -0.274 0.000 1.012 441 L CA -0.232 54.495 54.840 -0.189 0.000 0.859 441 L CB 0.934 42.882 42.059 -0.185 0.000 1.224 441 L HN 0.340 nan 8.230 nan 0.000 0.429 442 R N 3.200 123.557 120.500 -0.238 0.000 2.750 442 R HA 0.397 4.737 4.340 -0.000 0.000 0.281 442 R C -1.298 174.896 176.300 -0.177 0.000 0.972 442 R CA -0.915 55.046 56.100 -0.232 0.000 0.912 442 R CB 2.016 32.222 30.300 -0.156 0.000 1.187 442 R HN 0.299 nan 8.270 nan 0.000 0.464 443 Y N 1.018 121.277 120.300 -0.068 0.000 2.442 443 Y HA -0.005 4.545 4.550 -0.000 0.000 0.330 443 Y C 0.748 176.656 175.900 0.014 0.000 1.129 443 Y CA 0.232 58.307 58.100 -0.042 0.000 1.365 443 Y CB 1.028 39.462 38.460 -0.044 0.000 1.233 443 Y HN 0.513 nan 8.280 nan 0.000 0.529 444 S N 0.063 115.876 115.700 0.187 0.000 2.790 444 S HA 0.070 4.540 4.470 -0.000 0.000 0.202 444 S C 0.731 175.428 174.600 0.161 0.000 1.383 444 S CA -0.623 57.659 58.200 0.137 0.000 1.026 444 S CB -0.082 63.160 63.200 0.070 0.000 1.253 444 S HN 0.810 nan 8.310 nan 0.000 0.489 445 T N 0.081 114.768 114.554 0.221 0.000 3.155 445 T HA 0.092 4.442 4.350 -0.000 0.000 0.264 445 T C 0.971 175.757 174.700 0.143 0.000 1.160 445 T CA 0.422 62.670 62.100 0.247 0.000 1.075 445 T CB -0.638 68.478 68.868 0.414 0.000 0.921 445 T HN 0.623 nan 8.240 nan 0.000 0.533 446 L N 0.018 121.297 121.223 0.093 0.000 2.858 446 L HA 0.359 4.699 4.340 -0.000 0.000 0.251 446 L C 1.578 178.467 176.870 0.031 0.000 1.149 446 L CA -0.279 54.596 54.840 0.059 0.000 0.955 446 L CB -0.191 41.881 42.059 0.022 0.000 1.289 446 L HN 0.130 nan 8.230 nan 0.000 0.542 447 N N -0.424 118.290 118.700 0.024 0.000 2.395 447 N HA -0.031 4.709 4.740 -0.000 0.000 0.175 447 N C 1.046 176.535 175.510 -0.035 0.000 1.029 447 N CA 0.405 53.455 53.050 0.001 0.000 0.897 447 N CB 0.242 38.734 38.487 0.009 0.000 0.991 447 N HN 0.093 nan 8.380 nan 0.000 0.441 448 T N 1.076 115.593 114.554 -0.062 0.000 2.897 448 T HA 0.186 4.536 4.350 -0.000 0.000 0.294 448 T C 0.248 174.716 174.700 -0.386 0.000 1.004 448 T CA -0.214 61.769 62.100 -0.195 0.000 1.106 448 T CB 0.496 69.253 68.868 -0.185 0.000 0.949 448 T HN 0.100 nan 8.240 nan 0.000 0.520 449 N N 2.809 121.223 118.700 -0.476 0.000 2.466 449 N HA 0.259 4.999 4.740 -0.000 0.000 0.272 449 N C 0.523 175.660 175.510 -0.621 0.000 1.455 449 N CA -0.196 52.519 53.050 -0.559 0.000 0.875 449 N CB 1.093 39.486 38.487 -0.157 0.000 1.372 449 N HN 0.600 nan 8.380 nan 0.000 0.492 450 A N 0.145 122.480 122.820 -0.807 0.000 1.896 450 A HA 0.147 4.467 4.320 -0.000 0.000 0.213 450 A C 0.368 177.709 177.584 -0.406 0.000 1.306 450 A CA 0.993 52.785 52.037 -0.409 0.000 0.626 450 A CB -0.592 18.333 19.000 -0.126 0.000 0.994 450 A HN 0.387 nan 8.150 nan 0.000 0.475 451 Y N -0.393 119.868 120.300 -0.064 0.000 4.409 451 Y HA -0.273 4.277 4.550 -0.000 0.000 0.228 451 Y C 0.829 176.807 175.900 0.131 0.000 1.108 451 Y CA 0.267 58.305 58.100 -0.102 0.000 1.955 451 Y CB -2.127 36.064 38.460 -0.449 0.000 1.615 451 Y HN 0.345 nan 8.280 nan 0.000 0.665 452 D N -0.619 119.885 120.400 0.175 0.000 2.183 452 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 452 D C 1.159 177.258 176.300 -0.335 0.000 0.969 452 D CA 1.640 55.575 54.000 -0.109 0.000 0.842 452 D CB -0.093 40.582 40.800 -0.209 0.000 0.957 452 D HN 0.640 nan 8.370 nan 0.000 0.484 453 Y N -1.664 118.717 120.300 0.135 0.000 2.557 453 Y HA 0.239 4.789 4.550 -0.000 0.000 0.247 453 Y C -0.028 175.824 175.900 -0.080 0.000 1.164 453 Y CA -0.662 57.401 58.100 -0.060 0.000 1.218 453 Y CB 0.114 38.411 38.460 -0.271 0.000 1.210 453 Y HN -0.253 nan 8.280 nan 0.000 0.529 454 F N 1.039 121.100 119.950 0.184 0.000 2.443 454 F HA 0.419 4.946 4.527 -0.000 0.000 0.353 454 F C 1.324 177.263 175.800 0.231 0.000 1.101 454 F CA -0.847 57.283 58.000 0.217 0.000 1.226 454 F CB 0.759 39.771 39.000 0.020 0.000 1.140 454 F HN 0.030 nan 8.300 nan 0.000 0.557 455 G N 4.003 113.064 108.800 0.434 0.000 2.335 455 G HA2 0.036 3.996 3.960 -0.000 0.000 0.268 455 G HA3 0.036 3.996 3.960 -0.000 0.000 0.268 455 G C 0.795 175.954 174.900 0.431 0.000 1.228 455 G CA -0.465 44.850 45.100 0.359 0.000 0.968 455 G HN 0.685 nan 8.290 nan 0.000 0.459 456 K N 1.546 122.116 120.400 0.283 0.000 2.155 456 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 456 K C 1.114 177.717 176.600 0.005 0.000 1.052 456 K CA 0.738 57.121 56.287 0.161 0.000 0.948 456 K CB 0.007 32.568 32.500 0.101 0.000 0.728 456 K HN 0.449 nan 8.250 nan 0.000 0.448 457 T N 2.179 116.747 114.554 0.023 0.000 2.869 457 T HA 0.249 4.599 4.350 -0.000 0.000 0.295 457 T C -0.382 174.259 174.700 -0.098 0.000 0.987 457 T CA -0.345 61.683 62.100 -0.120 0.000 1.109 457 T CB 0.854 69.613 68.868 -0.181 0.000 0.932 457 T HN -0.024 nan 8.240 nan 0.000 0.518 458 L N 4.577 125.657 121.223 -0.238 0.000 2.305 458 L HA 0.525 4.864 4.340 -0.000 0.000 0.284 458 L C -1.518 175.234 176.870 -0.196 0.000 1.013 458 L CA -0.626 54.139 54.840 -0.126 0.000 0.819 458 L CB 0.506 42.440 42.059 -0.207 0.000 1.227 458 L HN 0.538 nan 8.230 nan 0.000 0.417 459 Y N 4.126 124.436 120.300 0.016 0.000 2.313 459 Y HA 0.608 5.158 4.550 -0.000 0.000 0.332 459 Y C -0.024 175.923 175.900 0.077 0.000 1.071 459 Y CA -0.470 57.639 58.100 0.016 0.000 1.169 459 Y CB 1.697 40.196 38.460 0.065 0.000 1.192 459 Y HN 0.314 nan 8.280 nan 0.000 0.487 460 V N 4.545 124.579 119.914 0.200 0.000 2.588 460 V HA 0.351 4.470 4.120 -0.000 0.000 0.304 460 V C -1.288 174.966 176.094 0.267 0.000 1.042 460 V CA -1.213 61.204 62.300 0.196 0.000 0.877 460 V CB 1.764 33.647 31.823 0.101 0.000 0.996 460 V HN 0.699 nan 8.190 nan 0.000 0.425 461 Y N 5.789 126.159 120.300 0.117 0.000 2.524 461 Y HA 0.843 5.393 4.550 -0.000 0.000 0.344 461 Y C -0.781 175.170 175.900 0.086 0.000 1.012 461 Y CA -0.987 57.164 58.100 0.084 0.000 1.068 461 Y CB 1.939 40.414 38.460 0.026 0.000 1.249 461 Y HN 0.611 nan 8.280 nan 0.000 0.468 462 L N 2.267 123.369 121.223 -0.202 0.000 2.455 462 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 462 L C -1.986 174.802 176.870 -0.136 0.000 0.968 462 L CA -1.019 53.809 54.840 -0.020 0.000 0.827 462 L CB 2.233 44.314 42.059 0.037 0.000 1.317 462 L HN 0.579 nan 8.230 nan 0.000 0.407 463 D N 3.972 124.442 120.400 0.116 0.000 2.329 463 D HA 0.581 5.221 4.640 -0.000 0.000 0.232 463 D C -2.472 173.860 176.300 0.053 0.000 1.088 463 D CA -1.379 52.691 54.000 0.118 0.000 0.835 463 D CB 1.820 42.729 40.800 0.182 0.000 1.078 463 D HN 0.363 nan 8.370 nan 0.000 0.495 464 P HA 0.338 nan 4.420 nan 0.000 0.279 464 P C -0.916 176.362 177.300 -0.038 0.000 1.276 464 P CA -0.662 62.426 63.100 -0.019 0.000 0.801 464 P CB 0.830 32.510 31.700 -0.034 0.000 1.127 475 T N -0.512 113.803 114.554 -0.398 0.000 2.895 475 T HA 0.867 5.217 4.350 -0.000 0.000 0.283 475 T C 0.347 175.190 174.700 0.239 0.000 1.014 475 T CA -0.208 61.868 62.100 -0.039 0.000 1.037 475 T CB 2.263 71.109 68.868 -0.037 0.000 1.006 475 T HN 1.608 nan 8.240 nan 0.000 0.468 476 G N 0.957 109.914 108.800 0.261 0.000 2.701 476 G HA2 0.605 4.565 3.960 -0.000 0.000 0.300 476 G HA3 0.605 4.565 3.960 -0.000 0.000 0.300 476 G C -1.603 173.437 174.900 0.233 0.000 1.410 476 G CA -0.715 44.571 45.100 0.309 0.000 1.014 476 G HN 0.891 nan 8.290 nan 0.000 0.509 477 V N 0.454 120.508 119.914 0.234 0.000 2.789 477 V HA 0.877 4.997 4.120 -0.000 0.000 0.311 477 V C -0.066 176.151 176.094 0.206 0.000 1.073 477 V CA -0.722 61.706 62.300 0.213 0.000 0.921 477 V CB 1.798 33.738 31.823 0.194 0.000 1.009 477 V HN 1.340 nan 8.190 nan 0.000 0.426 478 A N 3.027 125.973 122.820 0.211 0.000 2.381 478 A HA 0.922 5.242 4.320 -0.000 0.000 0.299 478 A C -0.373 177.337 177.584 0.210 0.000 1.049 478 A CA -0.242 51.914 52.037 0.199 0.000 0.715 478 A CB 1.540 20.643 19.000 0.171 0.000 1.222 478 A HN 1.438 nan 8.150 nan 0.000 0.428 479 A N 1.921 124.867 122.820 0.209 0.000 2.276 479 A HA 0.733 5.053 4.320 -0.000 0.000 0.316 479 A C -0.626 177.136 177.584 0.296 0.000 1.229 479 A CA -0.431 51.737 52.037 0.219 0.000 0.851 479 A CB 0.724 19.830 19.000 0.176 0.000 1.165 479 A HN 1.318 nan 8.150 nan 0.000 0.513 480 V N 1.713 121.830 119.914 0.339 0.000 2.888 480 V HA 0.816 4.936 4.120 -0.000 0.000 0.309 480 V C 0.515 176.905 176.094 0.493 0.000 1.114 480 V CA 0.200 62.729 62.300 0.381 0.000 0.940 480 V CB 2.372 34.369 31.823 0.291 0.000 1.021 480 V HN 1.340 nan 8.190 nan 0.000 0.426 481 G N 1.841 110.954 108.800 0.522 0.000 2.798 481 G HA2 0.853 4.813 3.960 -0.000 0.000 0.286 481 G HA3 0.853 4.813 3.960 -0.000 0.000 0.286 481 G C -1.240 173.908 174.900 0.412 0.000 1.389 481 G CA -0.220 45.225 45.100 0.575 0.000 0.894 481 G HN 1.112 nan 8.290 nan 0.000 0.488 482 A N -0.815 122.207 122.820 0.336 0.000 2.337 482 A HA 0.696 5.015 4.320 -0.000 0.000 0.329 482 A C -1.761 175.848 177.584 0.042 0.000 1.146 482 A CA -0.577 51.522 52.037 0.104 0.000 0.800 482 A CB 1.381 20.395 19.000 0.024 0.000 1.220 482 A HN 1.071 nan 8.150 nan 0.000 0.472 483 Y N 2.959 123.082 120.300 -0.294 0.000 2.331 483 Y HA 0.539 5.089 4.550 -0.000 0.000 0.334 483 Y C 0.909 176.581 175.900 -0.381 0.000 0.960 483 Y CA -0.584 57.242 58.100 -0.457 0.000 1.130 483 Y CB 0.723 38.762 38.460 -0.702 0.000 1.164 483 Y HN 1.107 nan 8.280 nan 0.000 0.458 484 R N 1.787 121.716 120.500 -0.950 0.000 3.657 484 R HA -0.358 3.982 4.340 -0.000 0.000 0.533 484 R C 0.300 176.278 176.300 -0.537 0.000 0.241 484 R CA 2.232 57.833 56.100 -0.831 0.000 1.659 484 R CB -0.986 28.625 30.300 -1.148 0.000 0.920 484 R HN 0.983 nan 8.270 nan 0.000 0.599 485 H N 0.881 119.683 119.070 -0.448 0.000 2.536 485 H HA 0.163 4.718 4.556 -0.000 0.000 0.276 485 H C 0.255 175.195 175.328 -0.646 0.000 1.019 485 H CA -0.219 55.558 56.048 -0.451 0.000 1.159 485 H CB 0.213 29.764 29.762 -0.352 0.000 1.373 485 H HN 0.221 nan 8.280 nan 0.000 0.584 486 Q N 0.002 119.469 119.800 -0.556 0.000 2.418 486 Q HA 0.465 4.805 4.340 -0.000 0.000 0.276 486 Q C -1.119 174.469 176.000 -0.687 0.000 1.081 486 Q CA -0.960 54.545 55.803 -0.497 0.000 0.864 486 Q CB 2.018 30.749 28.738 -0.012 0.000 1.384 486 Q HN 0.105 nan 8.270 nan 0.000 0.467 487 F N 0.116 120.178 119.950 0.186 0.000 2.579 487 F HA 0.584 5.111 4.527 -0.000 0.000 0.324 487 F C -0.915 175.010 175.800 0.207 0.000 1.058 487 F CA -1.052 57.050 58.000 0.169 0.000 0.944 487 F CB 1.136 40.232 39.000 0.161 0.000 1.245 487 F HN 0.197 nan 8.300 nan 0.000 0.477 488 L N 2.106 123.499 121.223 0.283 0.000 2.371 488 L HA 0.603 4.943 4.340 -0.000 0.000 0.262 488 L C -0.917 176.001 176.870 0.080 0.000 1.006 488 L CA -0.728 54.196 54.840 0.141 0.000 0.818 488 L CB 1.385 43.316 42.059 -0.214 0.000 1.354 488 L HN 0.352 nan 8.230 nan 0.000 0.415 489 I N 1.156 121.785 120.570 0.099 0.000 2.315 489 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 489 I C 0.091 176.205 176.117 -0.006 0.000 1.006 489 I CA 0.318 61.697 61.300 0.132 0.000 1.265 489 I CB 0.871 39.023 38.000 0.253 0.000 1.387 489 I HN 0.463 nan 8.210 nan 0.000 0.475 490 Y N 4.081 124.457 120.300 0.127 0.000 2.441 490 Y HA 0.432 4.982 4.550 -0.000 0.000 0.288 490 Y C 1.409 177.352 175.900 0.073 0.000 1.118 490 Y CA 0.222 58.354 58.100 0.053 0.000 1.215 490 Y CB 0.228 38.648 38.460 -0.067 0.000 1.118 490 Y HN 0.545 nan 8.280 nan 0.000 0.547 491 G N -0.294 108.655 108.800 0.249 0.000 2.696 491 G HA2 0.625 4.585 3.960 -0.000 0.000 0.295 491 G HA3 0.625 4.585 3.960 -0.000 0.000 0.295 491 G C -2.027 172.985 174.900 0.187 0.000 1.398 491 G CA -0.564 44.648 45.100 0.186 0.000 0.920 491 G HN -0.057 nan 8.290 nan 0.000 0.492 492 L N 0.948 122.277 121.223 0.176 0.000 2.493 492 L HA 0.540 4.880 4.340 -0.000 0.000 0.265 492 L C -1.252 175.745 176.870 0.212 0.000 0.954 492 L CA -0.812 54.148 54.840 0.200 0.000 0.844 492 L CB 2.585 44.773 42.059 0.215 0.000 1.302 492 L HN 0.441 nan 8.230 nan 0.000 0.405 493 E N 2.343 122.688 120.200 0.243 0.000 2.278 493 E HA 0.302 4.652 4.350 -0.000 0.000 0.272 493 E C -1.514 175.322 176.600 0.393 0.000 0.890 493 E CA -0.532 56.035 56.400 0.278 0.000 0.770 493 E CB 3.004 32.842 29.700 0.231 0.000 1.212 493 E HN 0.541 nan 8.360 nan 0.000 0.415 494 H N 3.280 122.544 119.070 0.322 0.000 2.762 494 H HA 0.314 4.869 4.556 -0.000 0.000 0.310 494 H C -1.382 174.252 175.328 0.511 0.000 1.004 494 H CA -0.617 55.669 56.048 0.396 0.000 1.267 494 H CB 0.690 30.763 29.762 0.519 0.000 1.437 494 H HN 0.284 nan 8.280 nan 0.000 0.498 495 F N 5.621 125.647 119.950 0.127 0.000 2.469 495 F HA 0.419 4.946 4.527 -0.000 0.000 0.332 495 F C -1.716 174.061 175.800 -0.039 0.000 1.103 495 F CA -1.158 56.910 58.000 0.113 0.000 0.979 495 F CB 0.678 39.729 39.000 0.086 0.000 1.137 495 F HN 0.369 nan 8.300 nan 0.000 0.463 496 F N 6.079 125.727 119.950 -0.504 0.000 2.495 496 F HA 0.644 5.171 4.527 -0.000 0.000 0.327 496 F C -0.805 174.513 175.800 -0.802 0.000 1.103 496 F CA -0.757 56.915 58.000 -0.547 0.000 0.949 496 F CB 1.623 40.465 39.000 -0.263 0.000 1.142 496 F HN 0.202 nan 8.300 nan 0.000 0.457 502 E N 1.966 122.165 120.200 -0.001 0.000 4.111 502 E HA 0.457 4.807 4.350 -0.000 0.000 0.312 502 E C 0.311 176.912 176.600 0.001 0.000 1.208 502 E CA -0.496 55.901 56.400 -0.005 0.000 1.785 502 E CB -0.217 29.479 29.700 -0.005 0.000 1.660 502 E HN 1.063 nan 8.360 nan 0.000 0.734 503 S N -0.250 115.449 115.700 -0.001 0.000 3.608 503 S HA -0.152 4.318 4.470 -0.000 0.000 0.382 503 S C 0.925 175.530 174.600 0.007 0.000 0.945 503 S CA 0.440 58.641 58.200 0.003 0.000 1.256 503 S CB -1.284 61.921 63.200 0.008 0.000 0.913 503 S HN 0.475 nan 8.310 nan 0.000 0.518 504 S N 1.056 116.753 115.700 -0.005 0.000 2.370 504 S HA -0.164 4.306 4.470 -0.000 0.000 0.226 504 S C 1.548 176.148 174.600 0.001 0.000 1.033 504 S CA 1.368 59.560 58.200 -0.013 0.000 1.011 504 S CB -0.221 62.960 63.200 -0.031 0.000 0.852 504 S HN 0.829 nan 8.310 nan 0.000 0.457 505 E N 0.450 120.650 120.200 -0.001 0.000 2.216 505 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 505 E C 1.997 178.612 176.600 0.025 0.000 0.988 505 E CA 0.500 56.902 56.400 0.004 0.000 0.834 505 E CB -0.099 29.594 29.700 -0.012 0.000 0.772 505 E HN 0.245 nan 8.360 nan 0.000 0.479 506 V N 1.119 121.049 119.914 0.026 0.000 2.379 506 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 506 V C 2.260 178.389 176.094 0.057 0.000 1.044 506 V CA 1.777 64.097 62.300 0.033 0.000 1.036 506 V CB -0.530 31.306 31.823 0.021 0.000 0.664 506 V HN 0.317 nan 8.190 nan 0.000 0.453 507 A N 0.317 123.189 122.820 0.088 0.000 1.865 507 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 507 A C 2.148 179.856 177.584 0.206 0.000 1.191 507 A CA 2.117 54.255 52.037 0.167 0.000 0.623 507 A CB -0.611 18.545 19.000 0.260 0.000 0.826 507 A HN 0.504 nan 8.150 nan 0.000 0.444 508 I N -0.164 120.518 120.570 0.186 0.000 2.151 508 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 508 I C 2.945 179.140 176.117 0.131 0.000 1.080 508 I CA 1.488 62.898 61.300 0.183 0.000 1.339 508 I CB -0.495 37.563 38.000 0.098 0.000 1.039 508 I HN 0.375 nan 8.210 nan 0.000 0.409 509 A N 0.127 123.001 122.820 0.090 0.000 1.872 509 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 509 A C 2.214 179.838 177.584 0.068 0.000 1.187 509 A CA 1.616 53.699 52.037 0.078 0.000 0.614 509 A CB -0.534 18.502 19.000 0.060 0.000 0.826 509 A HN 0.353 nan 8.150 nan 0.000 0.442 510 E N -0.408 119.820 120.200 0.047 0.000 2.118 510 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 510 E C 1.994 178.592 176.600 -0.003 0.000 0.992 510 E CA 1.312 57.721 56.400 0.015 0.000 0.804 510 E CB -0.678 29.013 29.700 -0.014 0.000 0.741 510 E HN 0.598 nan 8.360 nan 0.000 0.458 511 C N -0.286 119.001 119.300 -0.021 0.000 2.432 511 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 511 C C 2.733 177.756 174.990 0.055 0.000 1.249 511 C CA 1.352 60.331 59.018 -0.064 0.000 1.725 511 C CB -1.273 26.355 27.740 -0.187 0.000 2.028 511 C HN 0.533 nan 8.230 nan 0.000 0.477 512 A N 0.656 123.528 122.820 0.087 0.000 1.883 512 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 512 A C 2.537 180.187 177.584 0.111 0.000 1.186 512 A CA 2.470 54.575 52.037 0.114 0.000 0.624 512 A CB -1.327 17.743 19.000 0.117 0.000 0.822 512 A HN 0.930 nan 8.150 nan 0.000 0.444 513 A N -1.413 121.466 122.820 0.098 0.000 1.908 513 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 513 A C 2.133 179.778 177.584 0.102 0.000 1.181 513 A CA 1.794 53.885 52.037 0.089 0.000 0.627 513 A CB -1.049 17.997 19.000 0.078 0.000 0.818 513 A HN 0.775 nan 8.150 nan 0.000 0.445 514 H N -0.882 118.181 119.070 -0.011 0.000 2.352 514 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 514 H C 2.121 177.498 175.328 0.082 0.000 1.097 514 H CA 1.937 57.954 56.048 -0.051 0.000 1.311 514 H CB -0.158 29.477 29.762 -0.212 0.000 1.377 514 H HN 0.551 nan 8.280 nan 0.000 0.504 515 M N 0.535 120.242 119.600 0.177 0.000 2.073 515 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 515 M C 2.109 178.464 176.300 0.092 0.000 1.070 515 M CA 1.815 57.234 55.300 0.198 0.000 1.103 515 M CB -0.229 32.485 32.600 0.189 0.000 1.321 515 M HN 0.248 nan 8.290 nan 0.000 0.405 516 I N 0.743 121.349 120.570 0.060 0.000 2.163 516 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 516 I C 2.275 178.379 176.117 -0.022 0.000 1.085 516 I CA 1.608 62.915 61.300 0.011 0.000 1.347 516 I CB -0.478 37.526 38.000 0.008 0.000 1.044 516 I HN 0.361 nan 8.210 nan 0.000 0.408 517 I N -0.330 120.228 120.570 -0.020 0.000 2.394 517 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 517 I C 2.508 178.599 176.117 -0.044 0.000 1.136 517 I CA 0.968 62.245 61.300 -0.038 0.000 1.425 517 I CB -0.559 37.425 38.000 -0.028 0.000 1.079 517 I HN 0.089 nan 8.210 nan 0.000 0.425 518 S N 0.613 116.288 115.700 -0.041 0.000 2.382 518 S HA -0.105 4.364 4.470 -0.000 0.000 0.228 518 S C 2.089 176.697 174.600 0.013 0.000 1.027 518 S CA 1.235 59.432 58.200 -0.005 0.000 0.991 518 S CB -0.186 63.056 63.200 0.071 0.000 0.823 518 S HN 0.267 nan 8.310 nan 0.000 0.469 519 V N 1.364 121.283 119.914 0.009 0.000 2.649 519 V HA 0.006 4.126 4.120 -0.000 0.000 0.248 519 V C 1.936 178.020 176.094 -0.016 0.000 1.054 519 V CA 1.132 63.443 62.300 0.019 0.000 1.073 519 V CB -0.551 31.243 31.823 -0.048 0.000 0.699 519 V HN 0.373 nan 8.190 nan 0.000 0.463 520 L N 0.457 121.625 121.223 -0.091 0.000 2.131 520 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 520 L C 2.681 179.486 176.870 -0.108 0.000 1.087 520 L CA 1.557 56.308 54.840 -0.149 0.000 0.767 520 L CB -0.762 41.209 42.059 -0.147 0.000 0.917 520 L HN 0.424 nan 8.230 nan 0.000 0.441 521 S N 0.268 115.927 115.700 -0.068 0.000 2.419 521 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 521 S C 1.875 176.427 174.600 -0.080 0.000 1.019 521 S CA 1.215 59.377 58.200 -0.064 0.000 0.982 521 S CB -0.306 62.869 63.200 -0.041 0.000 0.789 521 S HN 0.424 nan 8.310 nan 0.000 0.490 522 L N -0.414 120.767 121.223 -0.070 0.000 2.416 522 L HA 0.248 4.588 4.340 -0.000 0.000 0.216 522 L C 0.255 176.856 176.870 -0.448 0.000 1.098 522 L CA 0.416 55.132 54.840 -0.207 0.000 0.840 522 L CB -0.116 41.833 42.059 -0.184 0.000 0.981 522 L HN 0.354 nan 8.230 nan 0.000 0.462 523 H N -1.749 117.183 119.070 -0.229 0.000 2.348 523 H HA 0.215 4.771 4.556 -0.000 0.000 0.232 523 H C -1.936 173.049 175.328 -0.572 0.000 1.419 523 H CA -1.833 53.974 56.048 -0.402 0.000 1.416 523 H CB 0.273 29.641 29.762 -0.656 0.000 1.510 523 H HN -0.137 nan 8.280 nan 0.000 0.507 524 P HA -0.250 nan 4.420 nan 0.000 0.218 524 P C 1.141 178.298 177.300 -0.239 0.000 1.146 524 P CA 1.153 64.123 63.100 -0.216 0.000 0.813 524 P CB -0.102 31.520 31.700 -0.129 0.000 0.778 525 Y N -1.378 118.709 120.300 -0.355 0.000 2.384 525 Y HA -0.051 4.499 4.550 -0.000 0.000 0.289 525 Y C 0.710 176.512 175.900 -0.162 0.000 1.152 525 Y CA -0.190 57.735 58.100 -0.292 0.000 1.258 525 Y CB -1.948 36.230 38.460 -0.471 0.000 0.979 525 Y HN -0.167 nan 8.280 nan 0.000 0.549 526 L N 3.232 124.059 121.223 -0.659 0.000 2.418 526 L HA 0.078 4.418 4.340 -0.000 0.000 0.274 526 L C 0.425 177.144 176.870 -0.252 0.000 1.135 526 L CA 0.452 55.014 54.840 -0.464 0.000 0.870 526 L CB 0.426 42.132 42.059 -0.589 0.000 1.154 526 L HN 0.390 nan 8.230 nan 0.000 0.462 527 D N 1.269 121.566 120.400 -0.170 0.000 2.538 527 D HA 0.109 4.749 4.640 -0.000 0.000 0.241 527 D C 0.105 176.332 176.300 -0.122 0.000 1.297 527 D CA -0.146 53.781 54.000 -0.122 0.000 0.804 527 D CB 0.627 41.383 40.800 -0.073 0.000 1.122 527 D HN 0.501 nan 8.370 nan 0.000 0.519 528 E N -0.098 120.006 120.200 -0.160 0.000 2.445 528 E HA 0.579 4.929 4.350 -0.000 0.000 0.279 528 E C -1.808 174.635 176.600 -0.261 0.000 1.018 528 E CA -0.894 55.395 56.400 -0.185 0.000 0.816 528 E CB 2.199 31.794 29.700 -0.175 0.000 1.356 528 E HN 0.003 nan 8.360 nan 0.000 0.462 529 L N 2.555 123.595 121.223 -0.305 0.000 2.541 529 L HA 0.474 4.814 4.340 -0.000 0.000 0.266 529 L C -1.273 175.316 176.870 -0.467 0.000 0.966 529 L CA -0.343 54.284 54.840 -0.356 0.000 0.871 529 L CB 1.378 43.279 42.059 -0.263 0.000 1.232 529 L HN 0.461 nan 8.230 nan 0.000 0.408 530 R N 5.444 125.561 120.500 -0.639 0.000 2.275 530 R HA 0.603 4.943 4.340 -0.000 0.000 0.326 530 R C -0.977 175.138 176.300 -0.308 0.000 0.973 530 R CA -0.391 55.243 56.100 -0.777 0.000 0.854 530 R CB 1.391 30.753 30.300 -1.564 0.000 1.156 530 R HN 0.455 nan 8.270 nan 0.000 0.487 531 I N 2.041 122.539 120.570 -0.120 0.000 2.378 531 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 531 I C -0.037 176.288 176.117 0.346 0.000 0.992 531 I CA -0.798 60.513 61.300 0.018 0.000 1.154 531 I CB 2.021 39.841 38.000 -0.301 0.000 1.315 531 I HN 0.520 nan 8.210 nan 0.000 0.448 532 A N 6.383 129.391 122.820 0.314 0.000 2.303 532 A HA 0.740 5.060 4.320 -0.000 0.000 0.320 532 A C -0.699 176.816 177.584 -0.115 0.000 1.192 532 A CA -0.505 51.637 52.037 0.176 0.000 0.821 532 A CB 1.233 20.291 19.000 0.097 0.000 1.188 532 A HN 0.467 nan 8.150 nan 0.000 0.492 533 V N 3.459 123.366 119.914 -0.011 0.000 2.313 533 V HA 0.209 4.329 4.120 -0.000 0.000 0.278 533 V C 0.490 176.537 176.094 -0.078 0.000 1.017 533 V CA -0.520 61.730 62.300 -0.083 0.000 0.823 533 V CB 1.045 32.916 31.823 0.079 0.000 1.010 533 V HN 1.032 nan 8.190 nan 0.000 0.443 534 E N 3.295 123.333 120.200 -0.271 0.000 2.415 534 E HA 0.388 4.738 4.350 -0.000 0.000 0.262 534 E C 0.318 176.934 176.600 0.026 0.000 1.038 534 E CA 0.236 56.627 56.400 -0.016 0.000 0.921 534 E CB 0.994 30.706 29.700 0.020 0.000 0.950 534 E HN 0.841 nan 8.360 nan 0.000 0.438 535 G N 3.400 112.241 108.800 0.067 0.000 2.562 535 G HA2 0.165 4.125 3.960 -0.000 0.000 0.298 535 G HA3 0.165 4.125 3.960 -0.000 0.000 0.298 535 G C -0.689 174.154 174.900 -0.096 0.000 1.499 535 G CA -0.482 44.564 45.100 -0.090 0.000 1.036 535 G HN 0.535 nan 8.290 nan 0.000 0.543 536 N N 0.099 118.764 118.700 -0.058 0.000 2.445 536 N HA 0.059 4.799 4.740 -0.000 0.000 0.204 536 N C 2.151 177.622 175.510 -0.065 0.000 1.098 536 N CA 0.831 53.854 53.050 -0.045 0.000 0.859 536 N CB 0.599 39.083 38.487 -0.004 0.000 1.249 536 N HN 0.417 nan 8.380 nan 0.000 0.462 537 T N 0.403 114.916 114.554 -0.069 0.000 2.558 537 T HA -0.096 4.254 4.350 -0.000 0.000 0.247 537 T C 0.733 175.373 174.700 -0.100 0.000 1.146 537 T CA 0.757 62.814 62.100 -0.072 0.000 1.289 537 T CB -0.587 68.243 68.868 -0.064 0.000 0.905 537 T HN 0.137 nan 8.240 nan 0.000 0.397 538 N N 1.551 120.180 118.700 -0.119 0.000 2.422 538 N HA 0.122 4.862 4.740 -0.000 0.000 0.266 538 N C 0.620 175.983 175.510 -0.244 0.000 1.007 538 N CA -0.148 52.812 53.050 -0.150 0.000 0.941 538 N CB 1.639 40.055 38.487 -0.117 0.000 1.115 538 N HN 0.390 nan 8.380 nan 0.000 0.492 539 Q N 2.678 122.278 119.800 -0.332 0.000 2.123 539 Q HA 0.010 4.350 4.340 -0.000 0.000 0.199 539 Q C 1.799 177.488 176.000 -0.518 0.000 0.966 539 Q CA 1.614 57.026 55.803 -0.652 0.000 0.845 539 Q CB 0.002 28.272 28.738 -0.780 0.000 0.907 539 Q HN 0.789 nan 8.270 nan 0.000 0.439 540 A N 1.503 124.152 122.820 -0.285 0.000 1.883 540 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 540 A C 2.336 179.830 177.584 -0.150 0.000 1.186 540 A CA 1.696 53.628 52.037 -0.175 0.000 0.624 540 A CB -0.924 18.009 19.000 -0.111 0.000 0.822 540 A HN 0.390 nan 8.150 nan 0.000 0.444 541 A N -0.391 122.343 122.820 -0.143 0.000 2.019 541 A HA 0.199 4.519 4.320 -0.000 0.000 0.219 541 A C 2.399 179.913 177.584 -0.116 0.000 1.164 541 A CA 1.857 53.828 52.037 -0.109 0.000 0.644 541 A CB -0.814 18.129 19.000 -0.095 0.000 0.805 541 A HN 1.039 nan 8.150 nan 0.000 0.449 542 A N -0.489 122.228 122.820 -0.172 0.000 1.930 542 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 542 A C 2.136 179.661 177.584 -0.099 0.000 1.175 542 A CA 1.752 53.701 52.037 -0.146 0.000 0.627 542 A CB -0.704 18.152 19.000 -0.240 0.000 0.815 542 A HN 0.414 nan 8.150 nan 0.000 0.443 543 V N -0.041 119.804 119.914 -0.114 0.000 2.591 543 V HA -0.187 3.932 4.120 -0.000 0.000 0.249 543 V C 2.522 178.557 176.094 -0.098 0.000 1.053 543 V CA 1.777 64.031 62.300 -0.077 0.000 1.068 543 V CB -0.851 30.951 31.823 -0.035 0.000 0.689 543 V HN 0.497 nan 8.190 nan 0.000 0.462 544 R N 0.254 120.705 120.500 -0.081 0.000 2.073 544 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 544 R C 2.289 178.552 176.300 -0.061 0.000 1.134 544 R CA 1.743 57.803 56.100 -0.066 0.000 0.952 544 R CB -0.527 29.743 30.300 -0.051 0.000 0.850 544 R HN 0.425 nan 8.270 nan 0.000 0.433 545 I N 1.098 121.637 120.570 -0.050 0.000 2.264 545 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 545 I C 2.716 178.815 176.117 -0.031 0.000 1.111 545 I CA 1.306 62.593 61.300 -0.022 0.000 1.382 545 I CB -0.604 37.392 38.000 -0.007 0.000 1.060 545 I HN 0.178 nan 8.210 nan 0.000 0.418 546 A N 0.498 123.255 122.820 -0.105 0.000 1.841 546 A HA -0.335 3.985 4.320 -0.000 0.000 0.216 546 A C 2.590 179.962 177.584 -0.353 0.000 1.199 546 A CA 2.156 54.016 52.037 -0.295 0.000 0.621 546 A CB -1.519 17.180 19.000 -0.501 0.000 0.835 546 A HN 0.668 nan 8.150 nan 0.000 0.445 547 C N -0.353 118.781 119.300 -0.275 0.000 2.410 547 C HA -0.014 4.446 4.460 -0.000 0.000 0.281 547 C C 2.520 177.482 174.990 -0.046 0.000 1.318 547 C CA 1.123 60.042 59.018 -0.164 0.000 1.776 547 C CB -1.675 25.998 27.740 -0.111 0.000 1.942 547 C HN 0.536 nan 8.230 nan 0.000 0.508 548 L N 0.195 121.404 121.223 -0.023 0.000 2.109 548 L HA -0.004 4.335 4.340 -0.000 0.000 0.207 548 L C 2.626 179.530 176.870 0.058 0.000 1.086 548 L CA 1.440 56.291 54.840 0.017 0.000 0.760 548 L CB -0.520 41.548 42.059 0.015 0.000 0.910 548 L HN 0.321 nan 8.230 nan 0.000 0.437 549 I N -0.340 120.289 120.570 0.097 0.000 2.315 549 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 549 I C 2.829 179.064 176.117 0.197 0.000 1.117 549 I CA 1.012 62.407 61.300 0.160 0.000 1.404 549 I CB -0.304 37.843 38.000 0.245 0.000 1.071 549 I HN 0.243 nan 8.210 nan 0.000 0.419 550 R N 1.043 121.689 120.500 0.242 0.000 2.082 550 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 550 R C 2.286 178.667 176.300 0.135 0.000 1.136 550 R CA 1.866 58.124 56.100 0.263 0.000 0.935 550 R CB -0.263 30.179 30.300 0.236 0.000 0.842 550 R HN 0.383 nan 8.270 nan 0.000 0.430 551 Q N -0.343 119.509 119.800 0.087 0.000 2.181 551 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 551 Q C 2.242 178.272 176.000 0.050 0.000 0.980 551 Q CA 1.778 57.615 55.803 0.056 0.000 0.862 551 Q CB 0.010 28.770 28.738 0.036 0.000 0.905 551 Q HN 0.303 nan 8.270 nan 0.000 0.429 552 S N -0.395 115.339 115.700 0.058 0.000 2.383 552 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 552 S C 1.925 176.551 174.600 0.043 0.000 1.026 552 S CA 0.736 58.964 58.200 0.047 0.000 0.981 552 S CB 0.073 63.304 63.200 0.052 0.000 0.818 552 S HN 0.151 nan 8.310 nan 0.000 0.472 553 V N 1.391 121.336 119.914 0.051 0.000 2.256 553 V HA -0.124 3.996 4.120 -0.000 0.000 0.240 553 V C 2.273 178.381 176.094 0.022 0.000 1.036 553 V CA 1.480 63.799 62.300 0.032 0.000 1.008 553 V CB -0.718 31.124 31.823 0.030 0.000 0.648 553 V HN 0.434 nan 8.190 nan 0.000 0.453 554 Q N -0.314 119.506 119.800 0.032 0.000 2.297 554 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 554 Q C 2.427 178.437 176.000 0.018 0.000 0.981 554 Q CA 1.617 57.434 55.803 0.024 0.000 0.876 554 Q CB -0.224 28.535 28.738 0.037 0.000 0.921 554 Q HN 0.512 nan 8.270 nan 0.000 0.446 555 S N -0.471 115.242 115.700 0.020 0.000 2.387 555 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 555 S C 1.778 176.384 174.600 0.010 0.000 1.026 555 S CA 0.959 59.167 58.200 0.015 0.000 0.972 555 S CB 0.130 63.340 63.200 0.017 0.000 0.814 555 S HN 0.261 nan 8.310 nan 0.000 0.477 556 S N -0.460 115.246 115.700 0.010 0.000 2.517 556 S HA 0.246 4.716 4.470 -0.000 0.000 0.214 556 S C 0.411 175.009 174.600 -0.004 0.000 0.991 556 S CA -0.022 58.181 58.200 0.006 0.000 0.906 556 S CB 0.748 63.956 63.200 0.012 0.000 0.789 556 S HN 0.472 nan 8.310 nan 0.000 0.513 557 T N 0.673 115.223 114.554 -0.007 0.000 3.003 557 T HA 0.350 4.700 4.350 -0.000 0.000 0.354 557 T C -2.332 172.356 174.700 -0.019 0.000 1.651 557 T CA -0.658 61.431 62.100 -0.018 0.000 1.103 557 T CB 0.820 69.669 68.868 -0.031 0.000 1.450 557 T HN 0.046 nan 8.240 nan 0.000 0.484 558 L N 5.913 127.122 121.223 -0.024 0.000 2.268 558 L HA 0.897 5.236 4.340 -0.000 0.000 0.289 558 L C -0.792 176.057 176.870 -0.035 0.000 1.064 558 L CA -0.013 54.813 54.840 -0.023 0.000 0.824 558 L CB 0.011 42.058 42.059 -0.019 0.000 1.202 558 L HN 0.675 nan 8.230 nan 0.000 0.433 559 I N 3.541 124.090 120.570 -0.035 0.000 2.753 559 I HA 0.341 4.510 4.170 -0.000 0.000 0.291 559 I C -0.652 175.435 176.117 -0.050 0.000 1.425 559 I CA -0.773 60.495 61.300 -0.053 0.000 1.039 559 I CB 1.442 39.396 38.000 -0.077 0.000 1.349 559 I HN 0.648 nan 8.210 nan 0.000 0.430 560 R N 5.384 125.849 120.500 -0.057 0.000 2.504 560 R HA 0.359 4.699 4.340 -0.000 0.000 0.291 560 R C -1.647 174.601 176.300 -0.087 0.000 0.974 560 R CA 0.389 56.455 56.100 -0.057 0.000 1.077 560 R CB 0.387 30.649 30.300 -0.063 0.000 0.926 560 R HN 0.467 nan 8.270 nan 0.000 0.407 561 V N 7.201 127.078 119.914 -0.061 0.000 2.488 561 V HA 0.313 4.433 4.120 -0.000 0.000 0.293 561 V C -0.888 175.156 176.094 -0.083 0.000 1.027 561 V CA -0.775 61.455 62.300 -0.116 0.000 0.862 561 V CB 1.550 33.338 31.823 -0.058 0.000 1.008 561 V HN 0.568 nan 8.190 nan 0.000 0.428 562 L N 5.092 126.211 121.223 -0.172 0.000 2.330 562 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 562 L C -0.655 176.175 176.870 -0.067 0.000 1.013 562 L CA -0.089 54.756 54.840 0.009 0.000 0.816 562 L CB 1.561 43.654 42.059 0.057 0.000 1.287 562 L HN 0.383 nan 8.230 nan 0.000 0.435 563 F N -0.144 120.044 119.950 0.397 0.000 2.579 563 F HA 0.421 4.948 4.527 -0.000 0.000 0.324 563 F C -0.431 175.650 175.800 0.468 0.000 1.058 563 F CA -0.704 57.545 58.000 0.417 0.000 0.944 563 F CB 1.399 40.522 39.000 0.205 0.000 1.245 563 F HN 0.254 nan 8.300 nan 0.000 0.477 564 Y N 1.275 121.745 120.300 0.283 0.000 2.319 564 Y HA 0.332 4.882 4.550 -0.000 0.000 0.328 564 Y C -0.520 175.348 175.900 -0.053 0.000 1.133 564 Y CA -0.045 57.967 58.100 -0.147 0.000 1.265 564 Y CB 0.216 38.465 38.460 -0.351 0.000 1.218 564 Y HN 0.522 nan 8.280 nan 0.000 0.508 565 H N 2.071 120.999 119.070 -0.237 0.000 2.573 565 H HA 0.587 5.143 4.556 -0.000 0.000 0.351 565 H C -0.829 174.369 175.328 -0.217 0.000 1.163 565 H CA -0.718 55.233 56.048 -0.161 0.000 1.205 565 H CB 2.093 31.775 29.762 -0.133 0.000 1.605 565 H HN 0.562 nan 8.280 nan 0.000 0.525 566 T N 4.137 118.555 114.554 -0.227 0.000 3.071 566 T HA 0.267 4.617 4.350 -0.000 0.000 0.311 566 T C -2.896 171.664 174.700 -0.233 0.000 1.042 566 T CA -1.280 60.641 62.100 -0.299 0.000 1.028 566 T CB 1.886 70.381 68.868 -0.622 0.000 1.068 566 T HN 0.390 nan 8.240 nan 0.000 0.451 567 P HA 0.419 nan 4.420 nan 0.000 0.279 567 P C -0.519 176.764 177.300 -0.029 0.000 1.239 567 P CA -0.098 62.993 63.100 -0.015 0.000 0.789 567 P CB 1.399 33.138 31.700 0.065 0.000 0.933 568 D N 0.462 120.853 120.400 -0.015 0.000 2.855 568 D HA 0.099 4.739 4.640 -0.000 0.000 0.231 568 D C 1.331 177.565 176.300 -0.110 0.000 1.225 568 D CA -0.300 53.691 54.000 -0.016 0.000 1.074 568 D CB 0.649 41.502 40.800 0.089 0.000 1.235 568 D HN 0.078 nan 8.370 nan 0.000 0.635 569 Q N 0.476 120.235 119.800 -0.068 0.000 1.861 569 Q HA -0.087 4.253 4.340 -0.000 0.000 0.242 569 Q C 0.287 176.204 176.000 -0.138 0.000 1.025 569 Q CA 1.483 57.231 55.803 -0.092 0.000 0.886 569 Q CB -0.591 28.122 28.738 -0.041 0.000 0.969 569 Q HN 0.356 nan 8.270 nan 0.000 0.418 570 N N 0.923 119.584 118.700 -0.066 0.000 2.458 570 N HA -0.082 4.658 4.740 -0.000 0.000 0.258 570 N C -0.270 175.210 175.510 -0.049 0.000 1.219 570 N CA 0.013 53.043 53.050 -0.033 0.000 0.902 570 N CB 0.247 38.742 38.487 0.014 0.000 1.076 570 N HN 0.383 nan 8.380 nan 0.000 0.455 571 H N 1.800 120.882 119.070 0.019 0.000 3.543 571 H HA -0.005 4.550 4.556 -0.000 0.000 0.270 571 H C 0.206 175.546 175.328 0.020 0.000 1.056 571 H CA 0.200 56.258 56.048 0.016 0.000 1.232 571 H CB -0.147 29.620 29.762 0.009 0.000 1.294 571 H HN 0.340 nan 8.280 nan 0.000 0.729 572 I N 2.781 123.403 120.570 0.086 0.000 2.406 572 I HA -0.073 4.097 4.170 -0.000 0.000 0.293 572 I C 0.502 176.668 176.117 0.083 0.000 1.101 572 I CA -0.326 61.023 61.300 0.082 0.000 1.334 572 I CB -0.069 37.973 38.000 0.069 0.000 1.421 572 I HN 0.136 nan 8.210 nan 0.000 0.513 573 E N 6.228 126.482 120.200 0.090 0.000 2.161 573 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 573 E C -0.275 176.445 176.600 0.200 0.000 1.185 573 E CA -0.046 56.417 56.400 0.106 0.000 0.938 573 E CB 0.480 30.223 29.700 0.073 0.000 1.023 573 E HN 0.413 nan 8.360 nan 0.000 0.433 574 Q N 3.175 123.025 119.800 0.084 0.000 2.312 574 Q HA 0.294 4.634 4.340 -0.000 0.000 0.263 574 Q C -2.428 173.421 176.000 -0.251 0.000 0.995 574 Q CA -2.381 53.453 55.803 0.052 0.000 0.853 574 Q CB 1.625 30.485 28.738 0.204 0.000 1.300 574 Q HN 0.102 nan 8.270 nan 0.000 0.448 575 P HA 0.130 nan 4.420 nan 0.000 0.235 575 P C -1.389 175.847 177.300 -0.107 0.000 1.765 575 P CA 0.238 62.918 63.100 -0.699 0.000 1.034 575 P CB -0.662 30.721 31.700 -0.528 0.000 1.984 576 F N -1.111 118.768 119.950 -0.118 0.000 2.685 576 F HA 0.655 5.182 4.527 -0.000 0.000 0.315 576 F C -1.755 174.128 175.800 0.139 0.000 1.126 576 F CA -2.083 55.924 58.000 0.012 0.000 0.950 576 F CB 1.115 40.096 39.000 -0.031 0.000 1.360 576 F HN -0.147 nan 8.300 nan 0.000 0.469 577 Y N 2.284 122.652 120.300 0.114 0.000 2.377 577 Y HA 0.734 5.284 4.550 -0.000 0.000 0.339 577 Y C -1.647 174.328 175.900 0.124 0.000 1.011 577 Y CA -1.090 56.944 58.100 -0.109 0.000 1.093 577 Y CB 1.590 39.816 38.460 -0.389 0.000 1.201 577 Y HN 0.851 nan 8.280 nan 0.000 0.455 578 L N 7.379 128.314 121.223 -0.480 0.000 2.307 578 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 578 L C -0.644 175.896 176.870 -0.550 0.000 1.023 578 L CA -0.684 54.019 54.840 -0.230 0.000 0.810 578 L CB 1.443 43.464 42.059 -0.065 0.000 1.231 578 L HN 0.754 nan 8.230 nan 0.000 0.423 579 M N 3.872 123.383 119.600 -0.148 0.000 2.078 579 M HA 0.453 4.933 4.480 -0.000 0.000 0.320 579 M C -0.345 175.942 176.300 -0.022 0.000 0.969 579 M CA -0.242 55.041 55.300 -0.029 0.000 0.929 579 M CB 1.171 33.940 32.600 0.281 0.000 1.504 579 M HN 0.713 nan 8.290 nan 0.000 0.419 580 G N 3.277 112.050 108.800 -0.045 0.000 3.387 580 G HA2 0.302 4.262 3.960 -0.000 0.000 0.194 580 G HA3 0.302 4.262 3.960 -0.000 0.000 0.194 580 G C 0.548 175.437 174.900 -0.019 0.000 1.417 580 G CA -0.270 44.813 45.100 -0.029 0.000 0.777 580 G HN 0.638 nan 8.290 nan 0.000 0.721 581 R N 0.825 121.318 120.500 -0.011 0.000 2.200 581 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 581 R C 1.613 177.905 176.300 -0.014 0.000 1.127 581 R CA 0.964 57.060 56.100 -0.008 0.000 0.989 581 R CB -0.355 29.948 30.300 0.005 0.000 0.869 581 R HN 0.384 nan 8.270 nan 0.000 0.459 582 D N 0.599 120.994 120.400 -0.008 0.000 2.219 582 D HA -0.120 4.519 4.640 -0.000 0.000 0.205 582 D C 1.726 177.938 176.300 -0.148 0.000 0.970 582 D CA 0.575 54.552 54.000 -0.038 0.000 0.851 582 D CB -0.033 40.785 40.800 0.028 0.000 0.943 582 D HN 0.144 nan 8.370 nan 0.000 0.488 583 K N 1.059 121.387 120.400 -0.121 0.000 2.052 583 K HA -0.252 4.068 4.320 -0.000 0.000 0.215 583 K C 1.945 178.444 176.600 -0.168 0.000 1.053 583 K CA 1.537 57.726 56.287 -0.164 0.000 0.934 583 K CB -0.134 32.301 32.500 -0.108 0.000 0.717 583 K HN 0.045 nan 8.250 nan 0.000 0.450 584 A N 1.498 124.253 122.820 -0.108 0.000 1.859 584 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 584 A C 2.327 179.862 177.584 -0.083 0.000 1.198 584 A CA 1.921 53.910 52.037 -0.081 0.000 0.629 584 A CB -0.855 18.118 19.000 -0.046 0.000 0.830 584 A HN 0.352 nan 8.150 nan 0.000 0.446 585 L N -0.908 120.267 121.223 -0.080 0.000 1.970 585 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 585 L C 3.155 179.964 176.870 -0.101 0.000 1.071 585 L CA 1.426 56.237 54.840 -0.049 0.000 0.751 585 L CB -0.687 41.373 42.059 0.003 0.000 0.889 585 L HN 0.464 nan 8.230 nan 0.000 0.432 586 A N -0.487 122.144 122.820 -0.315 0.000 1.908 586 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 586 A C 2.316 179.796 177.584 -0.174 0.000 1.181 586 A CA 2.028 53.777 52.037 -0.479 0.000 0.627 586 A CB -0.890 17.497 19.000 -1.021 0.000 0.818 586 A HN 0.229 nan 8.150 nan 0.000 0.445 587 V N -0.355 119.460 119.914 -0.165 0.000 2.358 587 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 587 V C 2.506 178.625 176.094 0.041 0.000 1.047 587 V CA 2.288 64.540 62.300 -0.081 0.000 1.035 587 V CB -0.746 30.992 31.823 -0.142 0.000 0.658 587 V HN 0.668 nan 8.190 nan 0.000 0.452 588 E N 0.215 120.422 120.200 0.011 0.000 2.070 588 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 588 E C 2.279 178.923 176.600 0.073 0.000 1.004 588 E CA 1.993 58.417 56.400 0.040 0.000 0.805 588 E CB -0.277 29.437 29.700 0.024 0.000 0.744 588 E HN 0.642 nan 8.360 nan 0.000 0.451 589 Q N -1.018 118.834 119.800 0.087 0.000 2.030 589 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 589 Q C 2.069 178.140 176.000 0.118 0.000 0.986 589 Q CA 1.860 57.730 55.803 0.112 0.000 0.843 589 Q CB -0.369 28.460 28.738 0.152 0.000 0.904 589 Q HN 0.423 nan 8.270 nan 0.000 0.420 590 F N 0.852 120.795 119.950 -0.012 0.000 2.065 590 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 590 F C 1.761 177.572 175.800 0.019 0.000 1.112 590 F CA 1.881 59.871 58.000 -0.018 0.000 1.212 590 F CB -0.265 38.684 39.000 -0.085 0.000 0.975 590 F HN 0.089 nan 8.300 nan 0.000 0.476 591 I N -0.360 120.264 120.570 0.091 0.000 2.091 591 I HA -0.391 3.779 4.170 -0.000 0.000 0.239 591 I C 2.779 178.861 176.117 -0.058 0.000 1.061 591 I CA 1.780 63.071 61.300 -0.015 0.000 1.317 591 I CB -1.204 36.825 38.000 0.049 0.000 1.031 591 I HN 0.261 nan 8.210 nan 0.000 0.401 592 S N 0.564 116.261 115.700 -0.006 0.000 2.374 592 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 592 S C 2.234 176.833 174.600 -0.001 0.000 1.037 592 S CA 1.613 59.818 58.200 0.009 0.000 1.024 592 S CB -0.251 62.977 63.200 0.047 0.000 0.861 592 S HN 0.319 nan 8.310 nan 0.000 0.456 593 R N -1.143 119.354 120.500 -0.004 0.000 2.090 593 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 593 R C 2.131 178.365 176.300 -0.111 0.000 1.110 593 R CA 1.564 57.693 56.100 0.048 0.000 0.973 593 R CB -0.412 29.936 30.300 0.081 0.000 0.869 593 R HN 0.589 nan 8.270 nan 0.000 0.440 594 F N 1.673 121.360 119.950 -0.438 0.000 2.234 594 F HA -0.032 4.495 4.527 -0.000 0.000 0.296 594 F C 1.755 177.358 175.800 -0.328 0.000 1.089 594 F CA 0.929 58.640 58.000 -0.482 0.000 1.343 594 F CB 0.072 38.570 39.000 -0.835 0.000 1.040 594 F HN -0.072 nan 8.300 nan 0.000 0.498 595 N N 0.210 118.899 118.700 -0.019 0.000 2.188 595 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 595 N C 1.695 177.063 175.510 -0.236 0.000 1.018 595 N CA 1.545 54.560 53.050 -0.059 0.000 0.858 595 N CB -0.593 37.881 38.487 -0.022 0.000 0.989 595 N HN 0.173 nan 8.380 nan 0.000 0.426 596 S N -0.516 114.979 115.700 -0.341 0.000 2.607 596 S HA 0.189 4.659 4.470 -0.000 0.000 0.224 596 S C 1.271 175.293 174.600 -0.963 0.000 0.969 596 S CA 0.535 58.382 58.200 -0.588 0.000 0.927 596 S CB -0.035 62.819 63.200 -0.576 0.000 0.772 596 S HN 0.597 nan 8.310 nan 0.000 0.533 597 G N 0.516 108.910 108.800 -0.676 0.000 2.136 597 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 597 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 597 G C 0.345 175.067 174.900 -0.296 0.000 0.989 597 G CA 0.257 45.056 45.100 -0.500 0.000 0.682 597 G HN 0.656 nan 8.290 nan 0.000 0.522 598 Y N -0.380 119.886 120.300 -0.055 0.000 2.478 598 Y HA 0.431 4.981 4.550 -0.000 0.000 0.261 598 Y C 1.663 177.678 175.900 0.192 0.000 1.127 598 Y CA -0.427 57.722 58.100 0.082 0.000 1.288 598 Y CB 0.621 39.173 38.460 0.154 0.000 1.084 598 Y HN 0.275 nan 8.280 nan 0.000 0.530 599 I N 2.442 123.130 120.570 0.198 0.000 2.291 599 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 599 I C -0.374 175.928 176.117 0.309 0.000 1.050 599 I CA -0.160 61.302 61.300 0.271 0.000 1.245 599 I CB 0.627 38.749 38.000 0.203 0.000 1.405 599 I HN 0.020 nan 8.210 nan 0.000 0.478 600 K N 4.419 125.058 120.400 0.397 0.000 2.395 600 K HA 0.845 5.165 4.320 -0.000 0.000 0.245 600 K C -0.850 175.893 176.600 0.238 0.000 1.017 600 K CA -0.904 55.555 56.287 0.288 0.000 0.852 600 K CB 2.782 35.272 32.500 -0.016 0.000 1.311 600 K HN 0.573 nan 8.250 nan 0.000 0.452 601 A N 0.788 123.556 122.820 -0.088 0.000 2.325 601 A HA 0.470 4.790 4.320 -0.000 0.000 0.333 601 A C -0.346 177.238 177.584 0.001 0.000 1.155 601 A CA -0.643 51.347 52.037 -0.078 0.000 0.814 601 A CB 0.819 19.632 19.000 -0.312 0.000 1.206 601 A HN 0.660 nan 8.150 nan 0.000 0.482 602 S N 1.141 116.865 115.700 0.041 0.000 2.523 602 S HA 0.161 4.631 4.470 -0.000 0.000 0.275 602 S C 0.904 175.549 174.600 0.075 0.000 1.281 602 S CA -0.043 58.220 58.200 0.105 0.000 1.050 602 S CB 1.282 64.561 63.200 0.132 0.000 0.937 602 S HN 0.860 nan 8.310 nan 0.000 0.492 603 Q N 1.911 121.755 119.800 0.074 0.000 2.152 603 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 603 Q C -0.198 175.829 176.000 0.045 0.000 0.985 603 Q CA 1.513 57.335 55.803 0.032 0.000 0.863 603 Q CB 0.023 28.782 28.738 0.034 0.000 0.904 603 Q HN 0.879 nan 8.270 nan 0.000 0.422 604 E N 1.233 121.485 120.200 0.086 0.000 2.183 604 E HA 0.271 4.620 4.350 -0.000 0.000 0.250 604 E C -1.291 175.387 176.600 0.131 0.000 0.901 604 E CA -0.489 55.959 56.400 0.081 0.000 0.741 604 E CB 1.041 30.778 29.700 0.061 0.000 1.182 604 E HN 0.233 nan 8.360 nan 0.000 0.425 605 L N -0.055 121.228 121.223 0.100 0.000 2.330 605 L HA 0.635 4.975 4.340 -0.000 0.000 0.271 605 L C -0.560 176.348 176.870 0.062 0.000 1.013 605 L CA -1.054 53.862 54.840 0.126 0.000 0.816 605 L CB 1.029 43.158 42.059 0.117 0.000 1.287 605 L HN 0.029 nan 8.230 nan 0.000 0.435 606 V N 1.786 121.736 119.914 0.060 0.000 2.498 606 V HA 0.644 4.764 4.120 -0.000 0.000 0.279 606 V C 0.380 176.446 176.094 -0.047 0.000 1.048 606 V CA 0.078 62.342 62.300 -0.060 0.000 0.967 606 V CB 0.882 32.673 31.823 -0.054 0.000 0.988 606 V HN 0.919 nan 8.190 nan 0.000 0.473 607 S N 2.823 118.429 115.700 -0.157 0.000 2.603 607 S HA 0.574 5.044 4.470 -0.000 0.000 0.274 607 S C -0.490 174.000 174.600 -0.183 0.000 1.168 607 S CA -0.462 57.699 58.200 -0.064 0.000 0.963 607 S CB 0.989 64.210 63.200 0.034 0.000 1.078 607 S HN 0.587 nan 8.310 nan 0.000 0.477 608 Y N 1.874 122.219 120.300 0.075 0.000 2.535 608 Y HA 0.169 4.719 4.550 -0.000 0.000 0.266 608 Y C 2.609 178.528 175.900 0.032 0.000 1.088 608 Y CA 0.252 58.392 58.100 0.066 0.000 1.285 608 Y CB 0.282 38.813 38.460 0.118 0.000 1.166 608 Y HN 0.631 nan 8.280 nan 0.000 0.525 609 T N -0.037 114.624 114.554 0.179 0.000 3.085 609 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 609 T C 1.311 176.080 174.700 0.114 0.000 1.127 609 T CA 1.057 63.231 62.100 0.124 0.000 1.103 609 T CB -0.117 68.846 68.868 0.160 0.000 0.921 609 T HN 0.122 nan 8.240 nan 0.000 0.510 610 I N -0.535 120.082 120.570 0.078 0.000 4.193 610 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 610 I C 0.731 176.872 176.117 0.041 0.000 1.175 610 I CA 0.161 61.470 61.300 0.015 0.000 1.320 610 I CB -0.071 37.874 38.000 -0.092 0.000 1.523 610 I HN 0.027 nan 8.210 nan 0.000 0.450 611 K N 2.298 122.717 120.400 0.031 0.000 2.307 611 K HA 0.151 4.471 4.320 -0.000 0.000 0.285 611 K C 0.276 176.877 176.600 0.002 0.000 1.073 611 K CA 0.543 56.841 56.287 0.018 0.000 0.996 611 K CB 0.104 32.600 32.500 -0.007 0.000 0.994 611 K HN 0.287 nan 8.250 nan 0.000 0.452 612 L N 2.509 123.720 121.223 -0.019 0.000 2.403 612 L HA -0.175 4.165 4.340 -0.000 0.000 0.511 612 L C 0.855 177.670 176.870 -0.091 0.000 0.779 612 L CA 0.694 55.511 54.840 -0.038 0.000 2.104 612 L CB -0.690 41.357 42.059 -0.020 0.000 1.514 612 L HN 0.654 nan 8.230 nan 0.000 0.459 613 S N -1.823 113.758 115.700 -0.197 0.000 2.520 613 S HA 0.311 4.781 4.470 -0.000 0.000 0.219 613 S C 0.341 174.672 174.600 -0.448 0.000 1.028 613 S CA -0.097 57.901 58.200 -0.337 0.000 0.921 613 S CB 0.078 63.019 63.200 -0.431 0.000 0.844 613 S HN 0.484 nan 8.310 nan 0.000 0.495 614 H N 0.558 119.618 119.070 -0.016 0.000 2.747 614 H HA 0.659 5.214 4.556 -0.000 0.000 0.371 614 H C -1.610 173.731 175.328 0.022 0.000 1.161 614 H CA -0.865 55.186 56.048 0.005 0.000 1.167 614 H CB 1.233 30.965 29.762 -0.049 0.000 1.732 614 H HN 0.165 nan 8.280 nan 0.000 0.544 615 D N 1.824 122.338 120.400 0.191 0.000 2.280 615 D HA 0.172 4.812 4.640 -0.000 0.000 0.243 615 D C -1.703 174.713 176.300 0.194 0.000 1.129 615 D CA -2.268 51.819 54.000 0.144 0.000 0.848 615 D CB 1.366 42.233 40.800 0.112 0.000 1.107 615 D HN 0.210 nan 8.370 nan 0.000 0.471 616 P HA -0.183 nan 4.420 nan 0.000 0.217 616 P C 1.289 178.749 177.300 0.266 0.000 1.148 616 P CA 0.661 63.893 63.100 0.221 0.000 0.828 616 P CB 0.212 32.005 31.700 0.155 0.000 0.783 617 I N -0.508 120.179 120.570 0.195 0.000 2.233 617 I HA -0.151 4.019 4.170 -0.000 0.000 0.243 617 I C 2.210 178.480 176.117 0.254 0.000 1.093 617 I CA 1.478 62.905 61.300 0.211 0.000 1.380 617 I CB -1.551 36.488 38.000 0.066 0.000 1.067 617 I HN -0.017 nan 8.210 nan 0.000 0.413 618 E N -0.108 120.216 120.200 0.207 0.000 2.153 618 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 618 E C 2.175 178.897 176.600 0.205 0.000 0.988 618 E CA 1.123 57.638 56.400 0.193 0.000 0.811 618 E CB -0.351 29.448 29.700 0.165 0.000 0.746 618 E HN 0.519 nan 8.360 nan 0.000 0.466 619 Y N -0.035 120.328 120.300 0.104 0.000 2.200 619 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 619 Y C 2.001 177.930 175.900 0.048 0.000 1.137 619 Y CA 1.359 59.492 58.100 0.055 0.000 1.163 619 Y CB -0.044 38.443 38.460 0.046 0.000 0.988 619 Y HN 0.166 nan 8.280 nan 0.000 0.518 620 L N -0.443 120.791 121.223 0.019 0.000 2.093 620 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 620 L C 1.986 178.804 176.870 -0.087 0.000 1.085 620 L CA 1.330 56.116 54.840 -0.090 0.000 0.755 620 L CB -0.795 41.331 42.059 0.111 0.000 0.904 620 L HN 0.307 nan 8.230 nan 0.000 0.435 621 L N 0.148 121.398 121.223 0.044 0.000 2.131 621 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 621 L C 2.468 179.312 176.870 -0.043 0.000 1.092 621 L CA 1.833 56.698 54.840 0.042 0.000 0.759 621 L CB -1.014 41.148 42.059 0.172 0.000 0.903 621 L HN 0.473 nan 8.230 nan 0.000 0.435 622 E N -1.018 119.142 120.200 -0.066 0.000 2.204 622 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 622 E C 2.165 178.684 176.600 -0.136 0.000 0.989 622 E CA 1.014 57.363 56.400 -0.085 0.000 0.824 622 E CB 0.008 29.665 29.700 -0.072 0.000 0.756 622 E HN 0.550 nan 8.360 nan 0.000 0.477 623 Q N -0.567 119.108 119.800 -0.208 0.000 2.245 623 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 623 Q C 2.020 177.903 176.000 -0.195 0.000 0.955 623 Q CA 0.679 56.352 55.803 -0.217 0.000 0.870 623 Q CB 0.152 28.712 28.738 -0.297 0.000 0.945 623 Q HN 0.423 nan 8.270 nan 0.000 0.461 624 I N 0.369 120.820 120.570 -0.197 0.000 2.315 624 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 624 I C 1.477 177.495 176.117 -0.166 0.000 1.117 624 I CA 0.790 61.954 61.300 -0.226 0.000 1.404 624 I CB -0.010 37.796 38.000 -0.322 0.000 1.071 624 I HN 0.148 nan 8.210 nan 0.000 0.419 625 Q N 1.973 121.703 119.800 -0.117 0.000 2.837 625 Q HA 0.054 4.394 4.340 -0.000 0.000 0.235 625 Q C 0.075 176.047 176.000 -0.046 0.000 1.348 625 Q CA 0.207 55.969 55.803 -0.068 0.000 0.990 625 Q CB 0.063 28.776 28.738 -0.042 0.000 1.570 625 Q HN 0.313 nan 8.270 nan 0.000 0.575 626 N N 1.407 120.086 118.700 -0.034 0.000 2.247 626 N HA 0.024 4.764 4.740 -0.000 0.000 0.317 626 N C -0.678 174.870 175.510 0.064 0.000 0.873 626 N CA -0.032 53.026 53.050 0.012 0.000 0.629 626 N CB 0.268 38.729 38.487 -0.044 0.000 2.199 626 N HN 0.352 nan 8.380 nan 0.000 0.945 627 L N 4.548 125.744 121.223 -0.045 0.000 2.559 627 L HA 0.072 4.412 4.340 -0.000 0.000 0.274 627 L C -0.150 176.729 176.870 0.016 0.000 1.205 627 L CA 0.643 55.418 54.840 -0.108 0.000 0.907 627 L CB -0.073 41.909 42.059 -0.129 0.000 1.153 627 L HN 0.229 nan 8.230 nan 0.000 0.490 628 H N 2.957 121.990 119.070 -0.062 0.000 2.840 628 H HA 0.410 4.966 4.556 -0.000 0.000 0.340 628 H C -0.577 174.723 175.328 -0.046 0.000 1.004 628 H CA -1.199 54.821 56.048 -0.047 0.000 1.288 628 H CB 0.557 30.297 29.762 -0.038 0.000 1.607 628 H HN 0.639 nan 8.280 nan 0.000 0.522 650 D N -0.766 119.625 120.400 -0.015 0.000 2.513 650 D HA 0.216 4.856 4.640 -0.000 0.000 0.222 650 D C 0.385 176.599 176.300 -0.144 0.000 1.210 650 D CA -0.213 53.719 54.000 -0.113 0.000 0.825 650 D CB -0.151 40.569 40.800 -0.133 0.000 1.037 650 D HN 0.474 nan 8.370 nan 0.000 0.506 651 D N 0.557 120.912 120.400 -0.075 0.000 2.263 651 D HA -0.119 4.521 4.640 -0.000 0.000 0.208 651 D C 1.835 178.072 176.300 -0.106 0.000 0.971 651 D CA 0.474 54.460 54.000 -0.023 0.000 0.867 651 D CB 0.486 41.392 40.800 0.177 0.000 0.929 651 D HN 0.229 nan 8.370 nan 0.000 0.492 652 L N 0.832 121.861 121.223 -0.323 0.000 2.023 652 L HA -0.067 4.272 4.340 -0.000 0.000 0.205 652 L C 2.016 178.785 176.870 -0.167 0.000 1.073 652 L CA 1.138 55.847 54.840 -0.217 0.000 0.745 652 L CB -0.483 41.410 42.059 -0.276 0.000 0.900 652 L HN -0.073 nan 8.230 nan 0.000 0.435 653 I N -0.398 120.027 120.570 -0.241 0.000 2.315 653 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 653 I C 2.462 178.363 176.117 -0.359 0.000 1.117 653 I CA 1.400 62.522 61.300 -0.296 0.000 1.404 653 I CB -0.372 37.423 38.000 -0.341 0.000 1.071 653 I HN 0.315 nan 8.210 nan 0.000 0.419 654 I N 0.964 121.359 120.570 -0.293 0.000 2.163 654 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 654 I C 2.685 178.615 176.117 -0.312 0.000 1.085 654 I CA 1.511 62.632 61.300 -0.297 0.000 1.347 654 I CB -0.408 37.477 38.000 -0.193 0.000 1.044 654 I HN 0.191 nan 8.210 nan 0.000 0.408 655 A N -0.037 122.690 122.820 -0.154 0.000 1.978 655 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 655 A C 2.390 179.896 177.584 -0.131 0.000 1.170 655 A CA 1.943 53.947 52.037 -0.054 0.000 0.636 655 A CB -0.866 18.218 19.000 0.141 0.000 0.810 655 A HN 0.289 nan 8.150 nan 0.000 0.448 656 V N -0.027 119.796 119.914 -0.152 0.000 2.407 656 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 656 V C 2.381 178.363 176.094 -0.186 0.000 1.041 656 V CA 1.725 63.969 62.300 -0.094 0.000 1.040 656 V CB -0.590 31.200 31.823 -0.055 0.000 0.671 656 V HN 0.576 nan 8.190 nan 0.000 0.455 657 I N -0.652 119.665 120.570 -0.423 0.000 2.226 657 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 657 I C 2.537 178.474 176.117 -0.300 0.000 1.100 657 I CA 1.349 62.367 61.300 -0.471 0.000 1.374 657 I CB -0.363 37.233 38.000 -0.673 0.000 1.057 657 I HN 0.268 nan 8.210 nan 0.000 0.413 658 M N 0.507 119.829 119.600 -0.465 0.000 2.098 658 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 658 M C 2.687 178.813 176.300 -0.290 0.000 1.072 658 M CA 1.883 56.839 55.300 -0.573 0.000 1.133 658 M CB -1.520 30.195 32.600 -1.474 0.000 1.344 658 M HN 0.274 nan 8.290 nan 0.000 0.414 659 A N 0.867 123.563 122.820 -0.206 0.000 1.869 659 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 659 A C 2.323 179.895 177.584 -0.019 0.000 1.203 659 A CA 3.543 55.596 52.037 0.027 0.000 0.638 659 A CB -1.601 17.467 19.000 0.114 0.000 0.831 659 A HN 0.635 nan 8.150 nan 0.000 0.450 660 T N -3.531 110.986 114.554 -0.062 0.000 2.759 660 T HA -0.271 4.079 4.350 -0.000 0.000 0.269 660 T C 1.816 176.378 174.700 -0.229 0.000 1.042 660 T CA 1.794 63.753 62.100 -0.234 0.000 1.140 660 T CB -0.601 68.113 68.868 -0.257 0.000 0.864 660 T HN 0.569 nan 8.240 nan 0.000 0.455 661 Y N 1.606 121.788 120.300 -0.197 0.000 2.242 661 Y HA 0.170 4.720 4.550 -0.000 0.000 0.291 661 Y C 1.842 177.747 175.900 0.007 0.000 1.137 661 Y CA 0.646 58.684 58.100 -0.104 0.000 1.181 661 Y CB -0.494 37.896 38.460 -0.117 0.000 0.989 661 Y HN 0.133 nan 8.280 nan 0.000 0.527 662 L N -0.423 120.711 121.223 -0.148 0.000 2.552 662 L HA -0.086 4.254 4.340 -0.000 0.000 0.227 662 L C 2.169 179.013 176.870 -0.043 0.000 1.146 662 L CA 0.734 55.512 54.840 -0.104 0.000 0.858 662 L CB -1.318 40.806 42.059 0.108 0.000 0.969 662 L HN 0.405 nan 8.230 nan 0.000 0.451 663 C N -0.497 118.604 119.300 -0.332 0.000 2.449 663 C HA -0.064 4.396 4.460 -0.000 0.000 0.283 663 C C 0.984 175.869 174.990 -0.175 0.000 1.453 663 C CA -0.488 58.147 59.018 -0.638 0.000 1.779 663 C CB -1.061 26.483 27.740 -0.327 0.000 1.779 663 C HN 0.393 nan 8.230 nan 0.000 0.546 664 D N 0.960 121.344 120.400 -0.027 0.000 2.345 664 D HA 0.016 4.655 4.640 -0.000 0.000 0.247 664 D C 0.600 176.900 176.300 0.001 0.000 1.108 664 D CA 0.174 54.163 54.000 -0.018 0.000 0.894 664 D CB 0.657 41.379 40.800 -0.130 0.000 1.203 664 D HN 0.185 nan 8.370 nan 0.000 0.430 665 D N 1.368 121.768 120.400 0.001 0.000 2.158 665 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 665 D C 1.739 178.030 176.300 -0.016 0.000 0.995 665 D CA 0.452 54.467 54.000 0.025 0.000 0.846 665 D CB -0.013 40.795 40.800 0.013 0.000 0.941 665 D HN 0.448 nan 8.370 nan 0.000 0.456 666 I N 0.158 120.640 120.570 -0.145 0.000 3.010 666 I HA -0.232 3.938 4.170 -0.000 0.000 0.271 666 I C 0.809 176.803 176.117 -0.205 0.000 1.293 666 I CA 1.153 62.328 61.300 -0.210 0.000 1.452 666 I CB -0.075 37.743 38.000 -0.304 0.000 1.082 666 I HN 0.122 nan 8.210 nan 0.000 0.484 667 H N -0.518 118.603 119.070 0.084 0.000 2.586 667 H HA 0.296 4.852 4.556 -0.000 0.000 0.273 667 H C 2.016 177.491 175.328 0.245 0.000 0.997 667 H CA 0.631 56.774 56.048 0.157 0.000 1.177 667 H CB 0.316 30.186 29.762 0.179 0.000 1.471 667 H HN 0.328 nan 8.280 nan 0.000 0.538 668 A N 1.590 124.605 122.820 0.324 0.000 1.898 668 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 668 A C 2.244 179.986 177.584 0.263 0.000 1.181 668 A CA 1.596 53.845 52.037 0.353 0.000 0.620 668 A CB -0.629 18.498 19.000 0.213 0.000 0.819 668 A HN 0.358 nan 8.150 nan 0.000 0.442 669 I N -3.209 117.437 120.570 0.126 0.000 2.614 669 I HA -0.079 4.091 4.170 -0.000 0.000 0.258 669 I C 1.790 177.882 176.117 -0.042 0.000 1.189 669 I CA 1.124 62.452 61.300 0.047 0.000 1.462 669 I CB -0.385 37.623 38.000 0.014 0.000 1.092 669 I HN -0.032 nan 8.210 nan 0.000 0.442 670 R N 0.747 121.156 120.500 -0.151 0.000 2.280 670 R HA 0.131 4.471 4.340 -0.000 0.000 0.207 670 R C -0.164 175.808 176.300 -0.547 0.000 1.043 670 R CA 0.332 56.116 56.100 -0.527 0.000 1.006 670 R CB -0.640 29.028 30.300 -1.054 0.000 0.885 670 R HN 0.339 nan 8.270 nan 0.000 0.467 671 F N 0.626 120.515 119.950 -0.103 0.000 2.410 671 F HA 0.361 4.888 4.527 -0.000 0.000 0.349 671 F C 0.691 176.495 175.800 0.007 0.000 1.117 671 F CA -0.330 57.690 58.000 0.034 0.000 1.104 671 F CB 1.047 40.095 39.000 0.081 0.000 1.122 671 F HN -0.343 nan 8.300 nan 0.000 0.483 672 R N 0.695 121.328 120.500 0.221 0.000 2.836 672 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 672 R C -1.490 174.899 176.300 0.148 0.000 1.010 672 R CA -1.132 54.994 56.100 0.044 0.000 0.930 672 R CB 1.981 32.136 30.300 -0.242 0.000 1.218 672 R HN 0.303 nan 8.270 nan 0.000 0.473 673 V N 2.637 122.603 119.914 0.085 0.000 2.485 673 V HA 0.022 4.142 4.120 -0.000 0.000 0.287 673 V C 0.744 176.949 176.094 0.184 0.000 1.022 673 V CA 0.155 62.535 62.300 0.134 0.000 1.067 673 V CB 0.578 32.443 31.823 0.070 0.000 0.967 673 V HN 0.910 nan 8.190 nan 0.000 0.479 674 S N 0.000 115.893 115.700 0.321 0.000 2.498 674 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 674 S CA 0.000 58.382 58.200 0.303 0.000 1.107 674 S CB 0.000 63.364 63.200 0.273 0.000 0.593 674 S HN 0.000 nan 8.310 nan 0.000 0.517