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_D DATA FIRST_RESID 429 DATA SEQUENCE LITDQSREEF DILRYSTLNT NAYDYFGKTL YVYLDPAXXX XXXXSGTGVA DATA SEQUENCE AVGAYRHQFL IYGLEHFFXX XXXESSEVAI AECAAHMIIS VLSLHPYLDE DATA SEQUENCE LRIAVEGNTN QAAAVRIACL IRQSVQSSTL IRVLFYHTPD QNHIEQPFYL DATA SEQUENCE MGRDKALAVE QFISRFNSGY IKASQELVSY TIKLSHDPIE YLLEQIQNLH DATA SEQUENCE RXXXXXXXXX XXXXXXXXXX XDDLIIAVIM 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 0.000 176.854 176.870 -0.027 0.000 1.165 429 L CA 0.000 54.827 54.840 -0.023 0.000 0.813 429 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 430 I N 2.718 123.262 120.570 -0.044 0.000 2.437 430 I HA 0.550 4.649 4.170 -0.118 0.000 0.298 430 I C 1.082 177.202 176.117 0.006 0.000 0.984 430 I CA -0.245 61.035 61.300 -0.035 0.000 1.214 430 I CB 1.592 39.522 38.000 -0.117 0.000 1.365 430 I HN 0.534 nan 8.210 nan 0.000 0.469 431 T N 1.727 116.305 114.554 0.040 0.000 2.856 431 T HA 0.091 4.370 4.350 -0.118 0.000 0.306 431 T C 0.492 175.227 174.700 0.057 0.000 1.062 431 T CA -0.415 61.708 62.100 0.038 0.000 1.083 431 T CB 0.850 69.737 68.868 0.030 0.000 0.984 431 T HN 0.525 nan 8.240 nan 0.000 0.542 432 D N -0.033 120.392 120.400 0.042 0.000 2.149 432 D HA -0.066 4.503 4.640 -0.118 0.000 0.206 432 D C 2.105 178.437 176.300 0.054 0.000 0.967 432 D CA 0.796 54.825 54.000 0.049 0.000 0.848 432 D CB -0.324 40.496 40.800 0.033 0.000 0.998 432 D HN 0.717 nan 8.370 nan 0.000 0.474 433 Q N 0.704 120.524 119.800 0.034 0.000 2.173 433 Q HA -0.171 4.098 4.340 -0.118 0.000 0.208 433 Q C 1.760 177.775 176.000 0.026 0.000 0.989 433 Q CA 1.675 57.492 55.803 0.023 0.000 0.872 433 Q CB 0.108 28.851 28.738 0.008 0.000 0.909 433 Q HN 0.066 nan 8.270 nan 0.000 0.420 434 S N -0.349 115.375 115.700 0.040 0.000 2.395 434 S HA 0.009 4.408 4.470 -0.118 0.000 0.225 434 S C 1.702 176.377 174.600 0.125 0.000 1.027 434 S CA 0.540 58.757 58.200 0.028 0.000 0.965 434 S CB -0.041 63.189 63.200 0.049 0.000 0.812 434 S HN 0.361 nan 8.310 nan 0.000 0.482 435 R N 1.213 121.837 120.500 0.207 0.000 2.062 435 R HA -0.006 4.263 4.340 -0.118 0.000 0.229 435 R C 2.311 178.739 176.300 0.214 0.000 1.128 435 R CA 1.140 57.403 56.100 0.271 0.000 0.960 435 R CB -0.288 30.122 30.300 0.183 0.000 0.855 435 R HN 0.462 nan 8.270 nan 0.000 0.432 436 E N 0.631 120.904 120.200 0.122 0.000 2.035 436 E HA -0.276 4.003 4.350 -0.118 0.000 0.204 436 E C 1.996 178.634 176.600 0.065 0.000 1.025 436 E CA 1.598 58.045 56.400 0.078 0.000 0.835 436 E CB -0.085 29.642 29.700 0.046 0.000 0.764 436 E HN 0.317 nan 8.360 nan 0.000 0.457 437 E N -0.204 120.024 120.200 0.046 0.000 2.097 437 E HA -0.228 4.051 4.350 -0.118 0.000 0.196 437 E C 1.947 178.555 176.600 0.013 0.000 1.000 437 E CA 0.955 57.359 56.400 0.008 0.000 0.804 437 E CB -0.183 29.506 29.700 -0.018 0.000 0.740 437 E HN 0.182 nan 8.360 nan 0.000 0.454 438 F N 1.798 121.687 119.950 -0.103 0.000 2.192 438 F HA -0.236 4.219 4.527 -0.119 0.000 0.301 438 F C 1.933 177.709 175.800 -0.039 0.000 1.079 438 F CA 1.904 59.843 58.000 -0.103 0.000 1.303 438 F CB -0.158 38.821 39.000 -0.035 0.000 1.024 438 F HN 0.045 nan 8.300 nan 0.000 0.494 439 D N 0.171 120.557 120.400 -0.024 0.000 2.110 439 D HA -0.100 4.469 4.640 -0.118 0.000 0.202 439 D C 2.207 178.432 176.300 -0.124 0.000 0.975 439 D CA 1.697 55.640 54.000 -0.095 0.000 0.839 439 D CB -0.242 40.570 40.800 0.020 0.000 0.996 439 D HN 0.366 nan 8.370 nan 0.000 0.464 440 I N 0.173 120.699 120.570 -0.073 0.000 2.614 440 I HA -0.084 4.016 4.170 -0.118 0.000 0.258 440 I C 0.860 176.919 176.117 -0.097 0.000 1.189 440 I CA 0.392 61.652 61.300 -0.067 0.000 1.462 440 I CB 0.080 38.059 38.000 -0.036 0.000 1.092 440 I HN -0.036 nan 8.210 nan 0.000 0.442 441 L N 2.230 123.368 121.223 -0.141 0.000 2.319 441 L HA 0.480 4.749 4.340 -0.118 0.000 0.281 441 L C -0.305 176.402 176.870 -0.271 0.000 1.005 441 L CA -0.266 54.473 54.840 -0.168 0.000 0.828 441 L CB 1.252 43.221 42.059 -0.149 0.000 1.227 441 L HN 0.165 nan 8.230 nan 0.000 0.415 442 R N 2.466 122.825 120.500 -0.234 0.000 2.905 442 R HA 0.510 4.779 4.340 -0.118 0.000 0.260 442 R C -1.451 174.743 176.300 -0.176 0.000 1.086 442 R CA -0.787 55.145 56.100 -0.281 0.000 0.978 442 R CB 2.022 32.207 30.300 -0.191 0.000 1.215 442 R HN 0.358 nan 8.270 nan 0.000 0.480 443 Y N -0.237 120.010 120.300 -0.089 0.000 2.334 443 Y HA 0.202 4.681 4.550 -0.119 0.000 0.328 443 Y C 0.380 176.271 175.900 -0.014 0.000 1.130 443 Y CA -0.734 57.324 58.100 -0.071 0.000 1.163 443 Y CB 2.024 40.427 38.460 -0.096 0.000 1.207 443 Y HN 0.463 nan 8.280 nan 0.000 0.471 444 S N 0.688 116.505 115.700 0.194 0.000 2.835 444 S HA -0.010 4.390 4.470 -0.118 0.000 0.194 444 S C 1.052 175.748 174.600 0.160 0.000 1.364 444 S CA -0.440 57.841 58.200 0.135 0.000 1.167 444 S CB -0.331 62.923 63.200 0.091 0.000 1.223 444 S HN 0.877 nan 8.310 nan 0.000 0.512 445 T N -0.199 114.483 114.554 0.212 0.000 3.026 445 T HA -0.048 4.231 4.350 -0.118 0.000 0.271 445 T C 1.027 175.873 174.700 0.242 0.000 1.149 445 T CA 0.978 63.228 62.100 0.250 0.000 1.088 445 T CB -0.422 68.698 68.868 0.420 0.000 0.857 445 T HN 0.477 nan 8.240 nan 0.000 0.551 446 L N 0.179 121.506 121.223 0.173 0.000 2.700 446 L HA 0.346 4.616 4.340 -0.118 0.000 0.234 446 L C 1.762 178.695 176.870 0.106 0.000 1.156 446 L CA -0.145 54.776 54.840 0.136 0.000 0.946 446 L CB -0.047 42.054 42.059 0.070 0.000 1.216 446 L HN 0.141 nan 8.230 nan 0.000 0.493 447 N N -1.122 117.637 118.700 0.098 0.000 2.322 447 N HA 0.033 4.702 4.740 -0.118 0.000 0.181 447 N C 0.761 176.284 175.510 0.022 0.000 1.088 447 N CA 0.270 53.353 53.050 0.055 0.000 0.885 447 N CB 0.845 39.362 38.487 0.050 0.000 1.013 447 N HN 0.062 nan 8.380 nan 0.000 0.472 448 T N -0.121 114.441 114.554 0.014 0.000 2.943 448 T HA 0.340 4.619 4.350 -0.118 0.000 0.284 448 T C 0.357 174.834 174.700 -0.373 0.000 1.015 448 T CA -0.345 61.678 62.100 -0.128 0.000 1.042 448 T CB 0.819 69.631 68.868 -0.093 0.000 1.055 448 T HN 0.075 nan 8.240 nan 0.000 0.500 449 N N 0.891 119.295 118.700 -0.494 0.000 2.145 449 N HA 0.330 4.999 4.740 -0.118 0.000 0.219 449 N C -0.372 174.739 175.510 -0.664 0.000 1.266 449 N CA -0.307 52.406 53.050 -0.561 0.000 0.902 449 N CB 0.987 39.353 38.487 -0.202 0.000 1.078 449 N HN 0.525 nan 8.380 nan 0.000 0.513 450 A N 0.801 123.282 122.820 -0.565 0.000 2.938 450 A HA 0.354 4.604 4.320 -0.118 0.000 0.344 450 A C -1.158 176.272 177.584 -0.257 0.000 1.142 450 A CA -0.585 51.260 52.037 -0.320 0.000 0.841 450 A CB -0.776 18.153 19.000 -0.120 0.000 1.083 450 A HN 0.246 nan 8.150 nan 0.000 0.479 451 Y N 1.127 121.409 120.300 -0.030 0.000 2.525 451 Y HA 0.034 4.515 4.550 -0.116 0.000 0.337 451 Y C 1.011 176.964 175.900 0.088 0.000 1.248 451 Y CA -0.297 57.763 58.100 -0.068 0.000 1.882 451 Y CB -0.224 37.838 38.460 -0.663 0.000 1.811 451 Y HN 0.548 nan 8.280 nan 0.000 0.434 452 D N 0.340 120.898 120.400 0.264 0.000 2.213 452 D HA -0.103 4.467 4.640 -0.118 0.000 0.205 452 D C 0.874 177.117 176.300 -0.094 0.000 0.961 452 D CA 1.308 55.353 54.000 0.074 0.000 0.853 452 D CB 0.143 40.980 40.800 0.062 0.000 0.967 452 D HN 0.585 nan 8.370 nan 0.000 0.496 453 Y N -1.262 119.060 120.300 0.038 0.000 2.481 453 Y HA 0.201 4.680 4.550 -0.118 0.000 0.247 453 Y C 0.517 176.285 175.900 -0.222 0.000 1.151 453 Y CA -0.710 57.281 58.100 -0.181 0.000 1.238 453 Y CB 0.253 38.469 38.460 -0.407 0.000 1.179 453 Y HN -0.228 nan 8.280 nan 0.000 0.524 454 F N 0.372 120.369 119.950 0.078 0.000 2.380 454 F HA 0.354 4.809 4.527 -0.119 0.000 0.295 454 F C 1.371 177.226 175.800 0.093 0.000 1.292 454 F CA 0.101 58.155 58.000 0.090 0.000 1.248 454 F CB 0.182 39.060 39.000 -0.203 0.000 1.338 454 F HN -0.099 nan 8.300 nan 0.000 0.524 455 G N 0.305 109.370 108.800 0.442 0.000 2.356 455 G HA2 0.436 4.325 3.960 -0.118 0.000 0.322 455 G HA3 0.436 4.325 3.960 -0.118 0.000 0.322 455 G C -0.170 174.948 174.900 0.363 0.000 1.125 455 G CA -0.523 44.772 45.100 0.324 0.000 0.885 455 G HN 0.486 nan 8.290 nan 0.000 0.467 456 K N 0.209 120.749 120.400 0.234 0.000 2.334 456 K HA 0.167 4.416 4.320 -0.118 0.000 0.195 456 K C 1.111 177.746 176.600 0.057 0.000 1.045 456 K CA 0.538 56.932 56.287 0.177 0.000 1.004 456 K CB 0.518 33.092 32.500 0.123 0.000 0.837 456 K HN 0.474 nan 8.250 nan 0.000 0.510 457 T N 1.289 115.882 114.554 0.064 0.000 2.806 457 T HA 0.283 4.562 4.350 -0.118 0.000 0.290 457 T C -0.476 174.195 174.700 -0.049 0.000 0.966 457 T CA -0.534 61.528 62.100 -0.064 0.000 1.060 457 T CB 0.931 69.738 68.868 -0.101 0.000 0.927 457 T HN 0.001 nan 8.240 nan 0.000 0.485 458 L N 3.966 125.072 121.223 -0.195 0.000 2.292 458 L HA 0.433 4.702 4.340 -0.118 0.000 0.284 458 L C -1.126 175.614 176.870 -0.218 0.000 1.065 458 L CA -0.762 54.001 54.840 -0.129 0.000 0.806 458 L CB 0.593 42.540 42.059 -0.187 0.000 1.175 458 L HN 0.679 nan 8.230 nan 0.000 0.431 459 Y N 3.477 123.780 120.300 0.005 0.000 2.331 459 Y HA 0.444 4.925 4.550 -0.116 0.000 0.338 459 Y C -0.030 175.920 175.900 0.084 0.000 0.976 459 Y CA -0.523 57.590 58.100 0.021 0.000 1.137 459 Y CB 1.872 40.374 38.460 0.069 0.000 1.172 459 Y HN 0.157 nan 8.280 nan 0.000 0.478 460 V N 4.779 124.798 119.914 0.174 0.000 2.588 460 V HA 0.372 4.422 4.120 -0.118 0.000 0.304 460 V C -1.226 175.023 176.094 0.259 0.000 1.042 460 V CA -1.295 61.120 62.300 0.192 0.000 0.877 460 V CB 1.719 33.606 31.823 0.106 0.000 0.996 460 V HN 0.675 nan 8.190 nan 0.000 0.425 461 Y N 5.452 125.834 120.300 0.136 0.000 2.562 461 Y HA 0.882 5.370 4.550 -0.102 0.000 0.343 461 Y C -0.748 175.213 175.900 0.103 0.000 1.025 461 Y CA -0.983 57.185 58.100 0.114 0.000 1.082 461 Y CB 2.088 40.589 38.460 0.068 0.000 1.264 461 Y HN 0.679 nan 8.280 nan 0.000 0.478 462 L N 2.223 123.335 121.223 -0.185 0.000 2.505 462 L HA 0.583 4.852 4.340 -0.118 0.000 0.259 462 L C -2.292 174.573 176.870 -0.008 0.000 0.952 462 L CA -0.816 54.058 54.840 0.057 0.000 0.840 462 L CB 2.396 44.487 42.059 0.053 0.000 1.358 462 L HN 0.678 nan 8.230 nan 0.000 0.409 463 D N 4.968 125.484 120.400 0.194 0.000 2.460 463 D HA 0.483 5.052 4.640 -0.118 0.000 0.268 463 D C -2.420 173.929 176.300 0.080 0.000 1.153 463 D CA -1.687 52.420 54.000 0.178 0.000 0.929 463 D CB 1.372 42.319 40.800 0.245 0.000 1.015 463 D HN 0.425 nan 8.370 nan 0.000 0.502 464 P HA 0.252 nan 4.420 nan 0.000 0.273 464 P C -0.465 176.826 177.300 -0.014 0.000 1.250 464 P CA -0.504 62.594 63.100 -0.004 0.000 0.793 464 P CB 1.072 32.759 31.700 -0.022 0.000 1.011 474 G N 1.608 110.366 108.800 -0.070 0.000 2.379 474 G HA2 0.589 4.478 3.960 -0.118 0.000 0.327 474 G HA3 0.589 4.478 3.960 -0.118 0.000 0.327 474 G C -0.118 174.552 174.900 -0.383 0.000 1.145 474 G CA -0.023 44.567 45.100 -0.851 0.000 0.905 474 G HN 0.930 nan 8.290 nan 0.000 0.466 475 T N -0.298 114.024 114.554 -0.388 0.000 2.907 475 T HA 0.776 5.055 4.350 -0.118 0.000 0.284 475 T C 0.417 175.172 174.700 0.092 0.000 1.004 475 T CA -0.104 61.947 62.100 -0.083 0.000 1.063 475 T CB 1.743 70.575 68.868 -0.060 0.000 0.992 475 T HN 0.979 nan 8.240 nan 0.000 0.483 476 G N 0.811 109.709 108.800 0.163 0.000 2.642 476 G HA2 0.669 4.558 3.960 -0.118 0.000 0.293 476 G HA3 0.669 4.558 3.960 -0.118 0.000 0.293 476 G C -1.682 173.317 174.900 0.165 0.000 1.341 476 G CA -0.840 44.382 45.100 0.204 0.000 0.916 476 G HN 0.956 nan 8.290 nan 0.000 0.474 477 V N -0.336 119.670 119.914 0.153 0.000 2.777 477 V HA 0.797 4.847 4.120 -0.118 0.000 0.306 477 V C -0.238 175.949 176.094 0.155 0.000 1.112 477 V CA -0.601 61.799 62.300 0.167 0.000 0.917 477 V CB 1.479 33.397 31.823 0.159 0.000 1.018 477 V HN 1.461 nan 8.190 nan 0.000 0.426 478 A N 3.213 126.143 122.820 0.183 0.000 2.398 478 A HA 1.001 5.250 4.320 -0.118 0.000 0.301 478 A C -0.497 177.208 177.584 0.201 0.000 1.041 478 A CA -0.195 51.945 52.037 0.172 0.000 0.711 478 A CB 1.878 20.962 19.000 0.140 0.000 1.240 478 A HN 1.712 nan 8.150 nan 0.000 0.420 479 A N 1.716 124.660 122.820 0.207 0.000 2.357 479 A HA 0.753 5.002 4.320 -0.118 0.000 0.295 479 A C -0.466 177.306 177.584 0.312 0.000 1.121 479 A CA -0.175 51.997 52.037 0.226 0.000 0.742 479 A CB 0.861 19.965 19.000 0.174 0.000 1.181 479 A HN 2.217 nan 8.150 nan 0.000 0.454 480 V N -0.042 120.085 119.914 0.355 0.000 3.049 480 V HA 1.042 5.092 4.120 -0.118 0.000 0.309 480 V C 0.110 176.518 176.094 0.523 0.000 1.148 480 V CA 0.041 62.613 62.300 0.454 0.000 0.990 480 V CB 1.374 33.404 31.823 0.345 0.000 1.039 480 V HN 1.498 nan 8.190 nan 0.000 0.430 481 G N 0.527 109.714 108.800 0.645 0.000 3.105 481 G HA2 0.961 4.851 3.960 -0.118 0.000 0.277 481 G HA3 0.961 4.851 3.960 -0.118 0.000 0.277 481 G C -0.831 174.362 174.900 0.489 0.000 1.375 481 G CA -0.417 45.048 45.100 0.607 0.000 0.962 481 G HN 1.584 nan 8.290 nan 0.000 0.541 482 A N -1.380 121.663 122.820 0.372 0.000 2.350 482 A HA 0.847 5.096 4.320 -0.118 0.000 0.318 482 A C -1.722 175.970 177.584 0.181 0.000 1.132 482 A CA -0.697 51.432 52.037 0.153 0.000 0.811 482 A CB 1.695 20.689 19.000 -0.011 0.000 1.313 482 A HN 1.563 nan 8.150 nan 0.000 0.454 483 Y N 1.073 121.278 120.300 -0.157 0.000 2.442 483 Y HA 0.481 4.960 4.550 -0.119 0.000 0.330 483 Y C 0.765 176.501 175.900 -0.273 0.000 1.100 483 Y CA -0.622 57.282 58.100 -0.327 0.000 1.034 483 Y CB 1.064 39.172 38.460 -0.586 0.000 1.285 483 Y HN 1.085 nan 8.280 nan 0.000 0.440 484 R N 1.309 121.319 120.500 -0.816 0.000 3.614 484 R HA -0.324 3.946 4.340 -0.118 0.000 0.542 484 R C -0.041 176.175 176.300 -0.139 0.000 0.241 484 R CA 2.242 58.039 56.100 -0.505 0.000 1.684 484 R CB -1.196 28.659 30.300 -0.742 0.000 0.889 484 R HN 0.906 nan 8.270 nan 0.000 0.611 485 H N 1.472 120.292 119.070 -0.417 0.000 2.529 485 H HA 0.227 4.713 4.556 -0.117 0.000 0.277 485 H C 0.436 175.415 175.328 -0.581 0.000 1.004 485 H CA 0.283 56.061 56.048 -0.449 0.000 1.167 485 H CB 0.142 29.673 29.762 -0.385 0.000 1.445 485 H HN 0.184 nan 8.280 nan 0.000 0.554 486 Q N -0.143 119.456 119.800 -0.335 0.000 2.222 486 Q HA 0.336 4.605 4.340 -0.118 0.000 0.211 486 Q C -0.481 175.239 176.000 -0.466 0.000 1.013 486 Q CA -0.191 55.483 55.803 -0.215 0.000 0.993 486 Q CB 1.138 29.958 28.738 0.137 0.000 1.151 486 Q HN 0.140 nan 8.270 nan 0.000 0.544 487 F N 0.577 120.636 119.950 0.181 0.000 2.577 487 F HA 0.501 4.957 4.527 -0.118 0.000 0.318 487 F C -0.428 175.514 175.800 0.236 0.000 1.065 487 F CA -1.164 56.950 58.000 0.190 0.000 0.929 487 F CB 1.480 40.572 39.000 0.153 0.000 1.237 487 F HN 0.197 nan 8.300 nan 0.000 0.468 488 L N 1.297 122.766 121.223 0.410 0.000 2.424 488 L HA 0.667 4.937 4.340 -0.118 0.000 0.258 488 L C -1.115 175.853 176.870 0.164 0.000 0.995 488 L CA -1.617 53.380 54.840 0.263 0.000 0.821 488 L CB 1.173 43.404 42.059 0.287 0.000 1.383 488 L HN 0.529 nan 8.230 nan 0.000 0.410 489 I N 1.913 122.538 120.570 0.091 0.000 2.321 489 I HA 0.277 4.376 4.170 -0.118 0.000 0.291 489 I C -0.071 176.046 176.117 0.000 0.000 0.998 489 I CA -0.296 61.083 61.300 0.132 0.000 1.227 489 I CB 1.231 39.347 38.000 0.192 0.000 1.368 489 I HN 0.630 nan 8.210 nan 0.000 0.466 490 Y N 4.383 124.761 120.300 0.130 0.000 2.479 490 Y HA 0.332 4.812 4.550 -0.117 0.000 0.283 490 Y C 1.435 177.387 175.900 0.088 0.000 1.109 490 Y CA 0.057 58.211 58.100 0.090 0.000 1.239 490 Y CB 0.719 39.199 38.460 0.033 0.000 1.108 490 Y HN 0.622 nan 8.280 nan 0.000 0.548 491 G N -0.215 108.728 108.800 0.239 0.000 2.703 491 G HA2 0.614 4.503 3.960 -0.118 0.000 0.294 491 G HA3 0.614 4.503 3.960 -0.118 0.000 0.294 491 G C -2.116 172.864 174.900 0.133 0.000 1.451 491 G CA -0.698 44.492 45.100 0.150 0.000 0.869 491 G HN -0.045 nan 8.290 nan 0.000 0.516 492 L N 0.937 122.215 121.223 0.092 0.000 2.493 492 L HA 0.613 4.883 4.340 -0.118 0.000 0.265 492 L C -0.922 175.990 176.870 0.070 0.000 0.954 492 L CA -0.924 53.970 54.840 0.091 0.000 0.844 492 L CB 2.549 44.662 42.059 0.090 0.000 1.302 492 L HN 0.391 nan 8.230 nan 0.000 0.405 493 E N 1.274 121.529 120.200 0.093 0.000 2.343 493 E HA 0.408 4.687 4.350 -0.118 0.000 0.270 493 E C -1.317 175.382 176.600 0.165 0.000 0.895 493 E CA -0.627 55.829 56.400 0.093 0.000 0.767 493 E CB 3.109 32.865 29.700 0.093 0.000 1.248 493 E HN 0.598 nan 8.360 nan 0.000 0.440 494 H N 1.905 120.980 119.070 0.009 0.000 2.596 494 H HA 0.243 4.727 4.556 -0.120 0.000 0.240 494 H C -0.910 174.463 175.328 0.074 0.000 1.406 494 H CA -0.207 55.865 56.048 0.040 0.000 1.504 494 H CB 0.285 30.099 29.762 0.088 0.000 1.688 494 H HN 0.421 nan 8.280 nan 0.000 0.546 495 F N 1.823 121.762 119.950 -0.019 0.000 2.485 495 F HA 0.179 4.635 4.527 -0.119 0.000 0.327 495 F C -0.444 175.209 175.800 -0.244 0.000 1.203 495 F CA 0.240 58.211 58.000 -0.049 0.000 1.295 495 F CB 0.624 39.609 39.000 -0.024 0.000 1.191 495 F HN 0.274 nan 8.300 nan 0.000 0.588 503 S N -0.447 115.221 115.700 -0.055 0.000 2.380 503 S HA -0.298 4.102 4.470 -0.118 0.000 0.229 503 S C 2.010 176.551 174.600 -0.098 0.000 1.043 503 S CA 1.804 59.963 58.200 -0.068 0.000 1.038 503 S CB -0.285 62.873 63.200 -0.070 0.000 0.872 503 S HN 0.599 nan 8.310 nan 0.000 0.456 504 S N 3.059 118.697 115.700 -0.103 0.000 2.380 504 S HA -0.421 3.978 4.470 -0.118 0.000 0.290 504 S C 1.605 176.134 174.600 -0.118 0.000 1.080 504 S CA 1.894 60.022 58.200 -0.121 0.000 1.468 504 S CB -1.274 61.873 63.200 -0.088 0.000 1.303 504 S HN 0.679 nan 8.310 nan 0.000 0.457 505 E N 1.290 121.441 120.200 -0.082 0.000 2.048 505 E HA -0.160 4.119 4.350 -0.118 0.000 0.202 505 E C 2.288 178.859 176.600 -0.049 0.000 1.021 505 E CA 1.597 57.960 56.400 -0.061 0.000 0.825 505 E CB -0.881 28.788 29.700 -0.051 0.000 0.756 505 E HN 0.452 nan 8.360 nan 0.000 0.454 506 V N 1.724 121.611 119.914 -0.045 0.000 2.233 506 V HA -0.373 3.677 4.120 -0.118 0.000 0.252 506 V C 2.430 178.510 176.094 -0.024 0.000 1.063 506 V CA 2.222 64.505 62.300 -0.027 0.000 1.032 506 V CB -1.079 30.727 31.823 -0.028 0.000 0.645 506 V HN 0.434 nan 8.190 nan 0.000 0.446 507 A N -0.365 122.409 122.820 -0.077 0.000 1.972 507 A HA -0.152 4.098 4.320 -0.118 0.000 0.219 507 A C 2.140 179.707 177.584 -0.027 0.000 1.169 507 A CA 2.054 54.028 52.037 -0.105 0.000 0.635 507 A CB -0.615 18.187 19.000 -0.329 0.000 0.810 507 A HN 0.599 nan 8.150 nan 0.000 0.446 508 I N -0.709 119.829 120.570 -0.052 0.000 2.439 508 I HA -0.153 3.946 4.170 -0.118 0.000 0.251 508 I C 2.817 179.005 176.117 0.119 0.000 1.139 508 I CA 0.826 62.161 61.300 0.059 0.000 1.438 508 I CB -0.268 37.734 38.000 0.002 0.000 1.085 508 I HN 0.326 nan 8.210 nan 0.000 0.427 509 A N 0.554 123.420 122.820 0.077 0.000 1.843 509 A HA -0.109 4.140 4.320 -0.118 0.000 0.213 509 A C 2.171 179.825 177.584 0.117 0.000 1.202 509 A CA 1.001 53.093 52.037 0.092 0.000 0.607 509 A CB -0.433 18.603 19.000 0.059 0.000 0.847 509 A HN 0.260 nan 8.150 nan 0.000 0.445 510 E N -0.548 119.712 120.200 0.100 0.000 2.396 510 E HA -0.175 4.105 4.350 -0.118 0.000 0.200 510 E C 1.823 178.500 176.600 0.129 0.000 1.023 510 E CA 0.988 57.446 56.400 0.097 0.000 0.857 510 E CB -0.396 29.340 29.700 0.059 0.000 0.775 510 E HN 0.644 nan 8.360 nan 0.000 0.525 511 C N -0.432 118.984 119.300 0.193 0.000 2.513 511 C HA 0.330 4.720 4.460 -0.118 0.000 0.292 511 C C 2.780 177.905 174.990 0.225 0.000 1.359 511 C CA 0.715 59.863 59.018 0.217 0.000 1.778 511 C CB -0.534 27.436 27.740 0.382 0.000 2.180 511 C HN 0.423 nan 8.230 nan 0.000 0.509 512 A N 0.775 123.718 122.820 0.205 0.000 1.930 512 A HA 0.164 4.413 4.320 -0.118 0.000 0.217 512 A C 2.417 180.101 177.584 0.167 0.000 1.175 512 A CA 2.093 54.238 52.037 0.180 0.000 0.627 512 A CB -1.027 18.070 19.000 0.161 0.000 0.815 512 A HN 0.810 nan 8.150 nan 0.000 0.443 513 A N -0.991 121.926 122.820 0.161 0.000 1.873 513 A HA -0.156 4.093 4.320 -0.118 0.000 0.215 513 A C 1.951 179.622 177.584 0.146 0.000 1.186 513 A CA 1.974 54.090 52.037 0.132 0.000 0.616 513 A CB -0.998 18.073 19.000 0.118 0.000 0.823 513 A HN 0.700 nan 8.150 nan 0.000 0.442 514 H N -0.781 118.331 119.070 0.069 0.000 2.437 514 H HA -0.203 4.281 4.556 -0.120 0.000 0.296 514 H C 1.864 177.284 175.328 0.153 0.000 1.121 514 H CA 2.388 58.461 56.048 0.042 0.000 1.255 514 H CB -0.118 29.633 29.762 -0.018 0.000 1.366 514 H HN 0.492 nan 8.280 nan 0.000 0.512 515 M N -1.092 118.644 119.600 0.226 0.000 2.276 515 M HA -0.015 4.394 4.480 -0.118 0.000 0.262 515 M C 1.997 178.364 176.300 0.111 0.000 1.098 515 M CA 1.228 56.655 55.300 0.212 0.000 1.167 515 M CB 0.006 32.729 32.600 0.204 0.000 1.337 515 M HN 0.292 nan 8.290 nan 0.000 0.446 516 I N 1.562 122.186 120.570 0.090 0.000 2.087 516 I HA -0.388 3.711 4.170 -0.118 0.000 0.240 516 I C 2.302 178.423 176.117 0.006 0.000 1.054 516 I CA 1.935 63.258 61.300 0.037 0.000 1.311 516 I CB -0.602 37.414 38.000 0.027 0.000 1.024 516 I HN 0.341 nan 8.210 nan 0.000 0.402 517 I N -0.491 120.084 120.570 0.008 0.000 2.194 517 I HA -0.346 3.754 4.170 -0.118 0.000 0.246 517 I C 2.656 178.754 176.117 -0.031 0.000 1.093 517 I CA 1.382 62.671 61.300 -0.019 0.000 1.355 517 I CB -0.712 37.277 38.000 -0.019 0.000 1.046 517 I HN 0.184 nan 8.210 nan 0.000 0.413 518 S N 0.585 116.278 115.700 -0.011 0.000 2.348 518 S HA -0.134 4.266 4.470 -0.118 0.000 0.221 518 S C 2.149 176.740 174.600 -0.014 0.000 1.033 518 S CA 1.568 59.769 58.200 0.002 0.000 1.010 518 S CB -0.248 63.001 63.200 0.083 0.000 0.891 518 S HN 0.249 nan 8.310 nan 0.000 0.442 519 V N 2.792 122.717 119.914 0.018 0.000 2.255 519 V HA -0.212 3.837 4.120 -0.118 0.000 0.247 519 V C 2.303 178.404 176.094 0.010 0.000 1.051 519 V CA 1.711 64.051 62.300 0.067 0.000 1.018 519 V CB -0.929 30.929 31.823 0.059 0.000 0.641 519 V HN 0.441 nan 8.190 nan 0.000 0.445 520 L N -0.110 121.067 121.223 -0.076 0.000 1.978 520 L HA -0.291 3.978 4.340 -0.118 0.000 0.218 520 L C 2.750 179.529 176.870 -0.151 0.000 1.075 520 L CA 2.281 57.039 54.840 -0.138 0.000 0.767 520 L CB -1.047 40.943 42.059 -0.115 0.000 0.890 520 L HN 0.368 nan 8.230 nan 0.000 0.434 521 S N -0.174 115.456 115.700 -0.117 0.000 2.372 521 S HA -0.212 4.187 4.470 -0.118 0.000 0.227 521 S C 1.904 176.392 174.600 -0.187 0.000 1.044 521 S CA 1.578 59.706 58.200 -0.121 0.000 1.050 521 S CB -0.282 62.867 63.200 -0.085 0.000 0.901 521 S HN 0.264 nan 8.310 nan 0.000 0.447 522 L N -0.287 120.779 121.223 -0.262 0.000 2.376 522 L HA 0.006 4.275 4.340 -0.118 0.000 0.219 522 L C -0.132 176.250 176.870 -0.813 0.000 1.133 522 L CA 0.842 55.391 54.840 -0.485 0.000 0.816 522 L CB -0.181 41.563 42.059 -0.525 0.000 0.933 522 L HN 0.341 nan 8.230 nan 0.000 0.449 523 H N -2.028 116.856 119.070 -0.309 0.000 2.854 523 H HA 0.180 4.665 4.556 -0.119 0.000 0.275 523 H C -1.810 173.095 175.328 -0.706 0.000 1.198 523 H CA -1.854 53.828 56.048 -0.611 0.000 1.489 523 H CB 0.508 29.716 29.762 -0.923 0.000 1.519 523 H HN -0.187 nan 8.280 nan 0.000 0.503 524 P HA -0.269 nan 4.420 nan 0.000 0.216 524 P C 1.264 178.396 177.300 -0.280 0.000 1.150 524 P CA 1.373 64.323 63.100 -0.249 0.000 0.837 524 P CB 0.041 31.678 31.700 -0.106 0.000 0.786 525 Y N -0.720 119.388 120.300 -0.318 0.000 2.465 525 Y HA 0.025 4.505 4.550 -0.117 0.000 0.289 525 Y C 1.139 176.950 175.900 -0.149 0.000 1.150 525 Y CA -0.279 57.675 58.100 -0.244 0.000 1.293 525 Y CB -1.817 36.413 38.460 -0.383 0.000 0.977 525 Y HN -0.219 nan 8.280 nan 0.000 0.556 526 L N 3.604 124.563 121.223 -0.440 0.000 2.500 526 L HA -0.014 4.255 4.340 -0.118 0.000 0.272 526 L C 0.766 177.545 176.870 -0.152 0.000 1.149 526 L CA 0.344 55.018 54.840 -0.276 0.000 0.897 526 L CB 0.312 42.123 42.059 -0.413 0.000 1.178 526 L HN 0.436 nan 8.230 nan 0.000 0.473 527 D N 2.317 122.669 120.400 -0.080 0.000 2.433 527 D HA 0.044 4.614 4.640 -0.118 0.000 0.211 527 D C 0.280 176.532 176.300 -0.080 0.000 1.114 527 D CA 0.033 53.997 54.000 -0.060 0.000 0.837 527 D CB 0.803 41.593 40.800 -0.017 0.000 0.984 527 D HN 0.557 nan 8.370 nan 0.000 0.505 528 E N -0.168 119.962 120.200 -0.116 0.000 2.372 528 E HA 0.354 4.633 4.350 -0.118 0.000 0.279 528 E C -1.808 174.661 176.600 -0.218 0.000 0.946 528 E CA -0.816 55.493 56.400 -0.151 0.000 0.769 528 E CB 1.801 31.412 29.700 -0.149 0.000 1.230 528 E HN -0.121 nan 8.360 nan 0.000 0.442 529 L N 3.603 124.682 121.223 -0.239 0.000 2.298 529 L HA 0.504 4.773 4.340 -0.118 0.000 0.284 529 L C -0.492 176.139 176.870 -0.398 0.000 1.013 529 L CA -0.255 54.406 54.840 -0.298 0.000 0.824 529 L CB 1.109 43.020 42.059 -0.246 0.000 1.221 529 L HN 0.557 nan 8.230 nan 0.000 0.418 530 R N 4.766 124.933 120.500 -0.555 0.000 2.338 530 R HA 0.711 4.980 4.340 -0.118 0.000 0.317 530 R C -0.827 175.296 176.300 -0.295 0.000 0.968 530 R CA -0.489 55.224 56.100 -0.645 0.000 0.849 530 R CB 1.992 31.442 30.300 -1.417 0.000 1.128 530 R HN 0.475 nan 8.270 nan 0.000 0.448 531 I N 1.824 122.395 120.570 0.001 0.000 2.466 531 I HA 0.413 4.512 4.170 -0.118 0.000 0.289 531 I C -0.397 175.988 176.117 0.447 0.000 1.026 531 I CA -0.798 60.574 61.300 0.119 0.000 1.078 531 I CB 2.228 40.123 38.000 -0.175 0.000 1.249 531 I HN 0.598 nan 8.210 nan 0.000 0.429 532 A N 6.662 129.694 122.820 0.352 0.000 2.277 532 A HA 0.696 4.946 4.320 -0.118 0.000 0.318 532 A C -0.551 176.987 177.584 -0.077 0.000 1.339 532 A CA -0.476 51.673 52.037 0.188 0.000 0.875 532 A CB 0.715 19.777 19.000 0.103 0.000 1.158 532 A HN 0.448 nan 8.150 nan 0.000 0.514 533 V N 2.518 122.461 119.914 0.049 0.000 2.567 533 V HA 0.238 4.287 4.120 -0.118 0.000 0.289 533 V C 0.523 176.584 176.094 -0.054 0.000 1.049 533 V CA -0.437 61.834 62.300 -0.048 0.000 0.969 533 V CB 1.574 33.421 31.823 0.040 0.000 0.995 533 V HN 0.924 nan 8.190 nan 0.000 0.471 534 E N 2.708 122.829 120.200 -0.132 0.000 2.146 534 E HA 0.448 4.728 4.350 -0.118 0.000 0.282 534 E C 0.412 177.005 176.600 -0.012 0.000 0.989 534 E CA -0.251 56.143 56.400 -0.010 0.000 0.799 534 E CB 1.311 31.017 29.700 0.009 0.000 1.088 534 E HN 0.855 nan 8.360 nan 0.000 0.397 535 G N 4.741 113.534 108.800 -0.013 0.000 4.291 535 G HA2 0.002 3.892 3.960 -0.118 0.000 0.304 535 G HA3 0.002 3.892 3.960 -0.118 0.000 0.304 535 G C 0.528 175.285 174.900 -0.239 0.000 1.264 535 G CA -0.244 44.701 45.100 -0.258 0.000 1.039 535 G HN 0.503 nan 8.290 nan 0.000 0.578 536 N N 0.368 119.007 118.700 -0.102 0.000 2.124 536 N HA -0.107 4.562 4.740 -0.118 0.000 0.188 536 N C 2.225 177.682 175.510 -0.088 0.000 1.045 536 N CA 1.663 54.668 53.050 -0.075 0.000 0.846 536 N CB 0.044 38.517 38.487 -0.022 0.000 1.020 536 N HN 0.194 nan 8.380 nan 0.000 0.432 537 T N 0.701 115.212 114.554 -0.072 0.000 2.643 537 T HA -0.123 4.156 4.350 -0.118 0.000 0.264 537 T C 0.890 175.531 174.700 -0.098 0.000 1.045 537 T CA 1.159 63.218 62.100 -0.069 0.000 1.155 537 T CB -0.215 68.623 68.868 -0.050 0.000 0.863 537 T HN 0.217 nan 8.240 nan 0.000 0.420 538 N N -0.063 118.562 118.700 -0.125 0.000 2.461 538 N HA 0.298 4.967 4.740 -0.118 0.000 0.284 538 N C 0.404 175.772 175.510 -0.237 0.000 1.049 538 N CA -0.315 52.643 53.050 -0.153 0.000 0.889 538 N CB 1.660 40.078 38.487 -0.115 0.000 1.365 538 N HN 0.054 nan 8.380 nan 0.000 0.499 539 Q N 1.791 121.398 119.800 -0.321 0.000 2.020 539 Q HA 0.029 4.298 4.340 -0.118 0.000 0.198 539 Q C 1.867 177.638 176.000 -0.381 0.000 0.974 539 Q CA 1.752 57.221 55.803 -0.556 0.000 0.829 539 Q CB 0.004 28.347 28.738 -0.658 0.000 0.894 539 Q HN 0.778 nan 8.270 nan 0.000 0.433 540 A N 1.010 123.689 122.820 -0.234 0.000 1.917 540 A HA -0.236 4.013 4.320 -0.118 0.000 0.219 540 A C 2.270 179.776 177.584 -0.130 0.000 1.182 540 A CA 1.859 53.809 52.037 -0.146 0.000 0.633 540 A CB -1.080 17.858 19.000 -0.103 0.000 0.819 540 A HN 0.437 nan 8.150 nan 0.000 0.448 541 A N -0.150 122.591 122.820 -0.133 0.000 1.883 541 A HA 0.085 4.334 4.320 -0.118 0.000 0.217 541 A C 2.550 180.067 177.584 -0.112 0.000 1.186 541 A CA 2.458 54.430 52.037 -0.108 0.000 0.624 541 A CB -1.201 17.738 19.000 -0.101 0.000 0.822 541 A HN 1.198 nan 8.150 nan 0.000 0.444 542 A N -0.475 122.256 122.820 -0.148 0.000 1.859 542 A HA -0.127 4.123 4.320 -0.118 0.000 0.217 542 A C 2.262 179.784 177.584 -0.103 0.000 1.198 542 A CA 2.268 54.231 52.037 -0.124 0.000 0.629 542 A CB -1.260 17.640 19.000 -0.168 0.000 0.830 542 A HN 0.526 nan 8.150 nan 0.000 0.446 543 V N 0.069 119.919 119.914 -0.107 0.000 2.287 543 V HA -0.331 3.718 4.120 -0.118 0.000 0.248 543 V C 2.652 178.675 176.094 -0.119 0.000 1.053 543 V CA 2.422 64.662 62.300 -0.101 0.000 1.027 543 V CB -0.956 30.832 31.823 -0.058 0.000 0.646 543 V HN 0.545 nan 8.190 nan 0.000 0.447 544 R N -0.255 120.190 120.500 -0.091 0.000 2.094 544 R HA -0.164 4.105 4.340 -0.118 0.000 0.239 544 R C 2.284 178.539 176.300 -0.076 0.000 1.137 544 R CA 2.050 58.105 56.100 -0.075 0.000 0.943 544 R CB -0.602 29.662 30.300 -0.060 0.000 0.850 544 R HN 0.422 nan 8.270 nan 0.000 0.433 545 I N 0.804 121.332 120.570 -0.070 0.000 2.194 545 I HA -0.323 3.776 4.170 -0.118 0.000 0.246 545 I C 2.679 178.761 176.117 -0.058 0.000 1.093 545 I CA 1.386 62.659 61.300 -0.045 0.000 1.355 545 I CB -0.455 37.525 38.000 -0.033 0.000 1.046 545 I HN 0.259 nan 8.210 nan 0.000 0.413 546 A N 0.177 122.907 122.820 -0.150 0.000 1.883 546 A HA -0.311 3.938 4.320 -0.118 0.000 0.217 546 A C 2.552 179.874 177.584 -0.436 0.000 1.186 546 A CA 2.062 53.876 52.037 -0.372 0.000 0.624 546 A CB -1.301 17.346 19.000 -0.588 0.000 0.822 546 A HN 0.705 nan 8.150 nan 0.000 0.444 547 C N -1.124 118.007 119.300 -0.283 0.000 2.467 547 C HA 0.216 4.605 4.460 -0.118 0.000 0.279 547 C C 2.431 177.411 174.990 -0.016 0.000 1.347 547 C CA 0.792 59.717 59.018 -0.156 0.000 1.748 547 C CB -1.587 26.088 27.740 -0.109 0.000 1.977 547 C HN 0.487 nan 8.230 nan 0.000 0.501 548 L N 0.679 121.894 121.223 -0.014 0.000 2.141 548 L HA -0.010 4.260 4.340 -0.118 0.000 0.209 548 L C 2.690 179.603 176.870 0.072 0.000 1.094 548 L CA 1.372 56.227 54.840 0.025 0.000 0.763 548 L CB -0.326 41.739 42.059 0.010 0.000 0.908 548 L HN 0.379 nan 8.230 nan 0.000 0.437 549 I N -0.904 119.734 120.570 0.115 0.000 2.202 549 I HA -0.323 3.777 4.170 -0.118 0.000 0.242 549 I C 2.713 178.943 176.117 0.188 0.000 1.091 549 I CA 1.013 62.415 61.300 0.170 0.000 1.368 549 I CB -0.363 37.786 38.000 0.248 0.000 1.058 549 I HN 0.257 nan 8.210 nan 0.000 0.410 550 R N 1.202 121.865 120.500 0.272 0.000 2.168 550 R HA -0.307 3.963 4.340 -0.118 0.000 0.242 550 R C 2.333 178.716 176.300 0.138 0.000 1.123 550 R CA 2.573 58.829 56.100 0.259 0.000 0.928 550 R CB -0.383 30.090 30.300 0.289 0.000 0.873 550 R HN 0.448 nan 8.270 nan 0.000 0.434 551 Q N -0.432 119.428 119.800 0.101 0.000 2.030 551 Q HA -0.156 4.113 4.340 -0.118 0.000 0.204 551 Q C 2.359 178.396 176.000 0.061 0.000 0.986 551 Q CA 1.959 57.803 55.803 0.067 0.000 0.843 551 Q CB -0.274 28.494 28.738 0.049 0.000 0.904 551 Q HN 0.300 nan 8.270 nan 0.000 0.420 552 S N 0.157 115.897 115.700 0.067 0.000 2.419 552 S HA -0.112 4.287 4.470 -0.118 0.000 0.235 552 S C 1.987 176.622 174.600 0.058 0.000 1.019 552 S CA 0.902 59.139 58.200 0.062 0.000 0.982 552 S CB -0.066 63.178 63.200 0.074 0.000 0.789 552 S HN 0.172 nan 8.310 nan 0.000 0.490 553 V N 0.926 120.878 119.914 0.064 0.000 2.446 553 V HA -0.072 3.977 4.120 -0.118 0.000 0.244 553 V C 2.166 178.278 176.094 0.030 0.000 1.039 553 V CA 1.309 63.635 62.300 0.044 0.000 1.045 553 V CB -0.421 31.427 31.823 0.042 0.000 0.681 553 V HN 0.465 nan 8.190 nan 0.000 0.459 554 Q N -0.586 119.238 119.800 0.040 0.000 2.378 554 Q HA -0.044 4.225 4.340 -0.118 0.000 0.205 554 Q C 2.236 178.250 176.000 0.024 0.000 0.954 554 Q CA 1.091 56.912 55.803 0.031 0.000 0.901 554 Q CB 0.052 28.815 28.738 0.042 0.000 0.981 554 Q HN 0.513 nan 8.270 nan 0.000 0.483 555 S N -0.267 115.449 115.700 0.026 0.000 2.478 555 S HA 0.021 4.421 4.470 -0.118 0.000 0.222 555 S C 1.635 176.244 174.600 0.015 0.000 1.008 555 S CA 0.443 58.655 58.200 0.021 0.000 0.928 555 S CB 0.320 63.534 63.200 0.024 0.000 0.781 555 S HN 0.210 nan 8.310 nan 0.000 0.518 556 S N -0.075 115.633 115.700 0.013 0.000 2.512 556 S HA 0.271 4.670 4.470 -0.118 0.000 0.216 556 S C 0.496 175.094 174.600 -0.003 0.000 1.006 556 S CA -0.130 58.073 58.200 0.006 0.000 0.915 556 S CB 0.796 64.002 63.200 0.009 0.000 0.824 556 S HN 0.406 nan 8.310 nan 0.000 0.497 557 T N 0.783 115.335 114.554 -0.004 0.000 2.770 557 T HA 0.453 4.732 4.350 -0.118 0.000 0.323 557 T C -2.524 172.169 174.700 -0.011 0.000 1.683 557 T CA -0.580 61.513 62.100 -0.013 0.000 1.024 557 T CB 1.045 69.898 68.868 -0.025 0.000 1.557 557 T HN 0.019 nan 8.240 nan 0.000 0.494 558 L N 4.095 125.309 121.223 -0.016 0.000 2.280 558 L HA 0.929 5.198 4.340 -0.118 0.000 0.287 558 L C -0.991 175.864 176.870 -0.025 0.000 1.023 558 L CA -0.304 54.527 54.840 -0.014 0.000 0.819 558 L CB 0.511 42.563 42.059 -0.010 0.000 1.212 558 L HN 0.683 nan 8.230 nan 0.000 0.420 559 I N 3.846 124.400 120.570 -0.027 0.000 2.731 559 I HA 0.336 4.435 4.170 -0.118 0.000 0.289 559 I C -0.861 175.229 176.117 -0.045 0.000 1.399 559 I CA -0.686 60.588 61.300 -0.044 0.000 1.048 559 I CB 1.312 39.274 38.000 -0.063 0.000 1.345 559 I HN 0.705 nan 8.210 nan 0.000 0.425 560 R N 6.662 127.132 120.500 -0.051 0.000 2.446 560 R HA 0.362 4.631 4.340 -0.118 0.000 0.325 560 R C -1.043 175.205 176.300 -0.086 0.000 0.997 560 R CA -0.025 56.044 56.100 -0.052 0.000 1.010 560 R CB 0.354 30.623 30.300 -0.050 0.000 0.946 560 R HN 0.475 nan 8.270 nan 0.000 0.422 561 V N 3.924 123.794 119.914 -0.074 0.000 2.398 561 V HA 0.537 4.587 4.120 -0.118 0.000 0.286 561 V C -0.733 175.284 176.094 -0.128 0.000 1.026 561 V CA -0.950 61.260 62.300 -0.150 0.000 0.868 561 V CB 1.430 33.155 31.823 -0.164 0.000 0.982 561 V HN 0.550 nan 8.190 nan 0.000 0.443 562 L N 5.301 126.402 121.223 -0.203 0.000 2.313 562 L HA 0.757 5.026 4.340 -0.118 0.000 0.268 562 L C -0.581 176.225 176.870 -0.107 0.000 1.010 562 L CA -0.263 54.560 54.840 -0.027 0.000 0.814 562 L CB 1.884 43.985 42.059 0.069 0.000 1.304 562 L HN 0.648 nan 8.230 nan 0.000 0.441 563 F N -0.291 119.893 119.950 0.390 0.000 2.569 563 F HA 0.345 4.884 4.527 0.020 0.000 0.312 563 F C -0.542 175.450 175.800 0.321 0.000 1.109 563 F CA -0.655 57.565 58.000 0.367 0.000 0.919 563 F CB 1.473 40.582 39.000 0.183 0.000 1.211 563 F HN 0.238 nan 8.300 nan 0.000 0.446 564 Y N 2.926 123.266 120.300 0.067 0.000 2.721 564 Y HA 0.098 4.571 4.550 -0.128 0.000 0.329 564 Y C -0.339 175.507 175.900 -0.090 0.000 1.211 564 Y CA 0.487 58.375 58.100 -0.354 0.000 1.512 564 Y CB 0.009 38.193 38.460 -0.461 0.000 1.249 564 Y HN 0.488 nan 8.280 nan 0.000 0.549 565 H N 2.580 121.520 119.070 -0.217 0.000 2.524 565 H HA 0.505 5.005 4.556 -0.094 0.000 0.353 565 H C -0.541 174.661 175.328 -0.210 0.000 1.136 565 H CA -0.607 55.346 56.048 -0.159 0.000 1.193 565 H CB 1.916 31.592 29.762 -0.143 0.000 1.558 565 H HN 0.552 nan 8.280 nan 0.000 0.515 566 T N 4.236 118.624 114.554 -0.277 0.000 2.906 566 T HA 0.387 4.667 4.350 -0.118 0.000 0.295 566 T C -2.748 171.801 174.700 -0.252 0.000 1.061 566 T CA -1.642 60.262 62.100 -0.325 0.000 1.000 566 T CB 1.972 70.464 68.868 -0.627 0.000 1.103 566 T HN 0.357 nan 8.240 nan 0.000 0.486 567 P HA 0.494 nan 4.420 nan 0.000 0.292 567 P C -0.700 176.632 177.300 0.054 0.000 1.287 567 P CA -0.377 62.730 63.100 0.012 0.000 0.800 567 P CB 0.920 32.666 31.700 0.076 0.000 0.945 568 D N 0.713 121.163 120.400 0.083 0.000 2.567 568 D HA 0.096 4.665 4.640 -0.118 0.000 0.275 568 D C 1.560 177.848 176.300 -0.020 0.000 1.195 568 D CA -0.283 53.776 54.000 0.098 0.000 1.087 568 D CB 0.776 41.679 40.800 0.171 0.000 1.165 568 D HN 0.165 nan 8.370 nan 0.000 0.609 569 Q N -0.204 119.572 119.800 -0.040 0.000 1.991 569 Q HA -0.211 4.059 4.340 -0.118 0.000 0.213 569 Q C 0.040 175.860 176.000 -0.300 0.000 1.022 569 Q CA 1.436 57.166 55.803 -0.121 0.000 0.877 569 Q CB -1.487 27.207 28.738 -0.073 0.000 0.970 569 Q HN 0.433 nan 8.270 nan 0.000 0.414 570 N N 1.759 120.331 118.700 -0.213 0.000 2.468 570 N HA 0.028 4.697 4.740 -0.118 0.000 0.265 570 N C -0.449 174.943 175.510 -0.198 0.000 1.199 570 N CA 0.195 53.104 53.050 -0.236 0.000 0.928 570 N CB 0.117 38.553 38.487 -0.086 0.000 1.059 570 N HN 0.239 nan 8.380 nan 0.000 0.467 571 H N 0.570 119.654 119.070 0.023 0.000 3.383 571 H HA 0.138 4.624 4.556 -0.118 0.000 0.283 571 H C 0.121 175.460 175.328 0.018 0.000 1.218 571 H CA -0.320 55.740 56.048 0.020 0.000 1.223 571 H CB -0.910 28.861 29.762 0.014 0.000 1.352 571 H HN 0.545 nan 8.280 nan 0.000 0.654 572 I N -2.474 118.143 120.570 0.079 0.000 2.437 572 I HA 0.303 4.402 4.170 -0.118 0.000 0.298 572 I C 0.129 176.283 176.117 0.062 0.000 0.984 572 I CA -1.254 60.085 61.300 0.064 0.000 1.214 572 I CB 1.544 39.572 38.000 0.047 0.000 1.365 572 I HN -0.091 nan 8.210 nan 0.000 0.469 573 E N 5.683 125.921 120.200 0.064 0.000 2.316 573 E HA 0.234 4.513 4.350 -0.118 0.000 0.275 573 E C -0.820 175.850 176.600 0.116 0.000 1.029 573 E CA -0.113 56.336 56.400 0.082 0.000 0.871 573 E CB 1.115 30.870 29.700 0.091 0.000 1.022 573 E HN 0.650 nan 8.360 nan 0.000 0.418 574 Q N 2.095 121.918 119.800 0.038 0.000 2.309 574 Q HA 0.372 4.642 4.340 -0.118 0.000 0.273 574 Q C -2.702 173.120 176.000 -0.296 0.000 1.040 574 Q CA -2.158 53.637 55.803 -0.014 0.000 0.834 574 Q CB 2.333 31.168 28.738 0.162 0.000 1.345 574 Q HN 0.135 nan 8.270 nan 0.000 0.414 575 P HA 0.129 nan 4.420 nan 0.000 0.237 575 P C -1.215 176.025 177.300 -0.099 0.000 1.788 575 P CA 0.280 63.006 63.100 -0.624 0.000 1.061 575 P CB -0.919 30.383 31.700 -0.664 0.000 1.967 576 F N -0.094 119.807 119.950 -0.081 0.000 2.711 576 F HA 0.667 5.100 4.527 -0.155 0.000 0.313 576 F C -1.653 174.219 175.800 0.120 0.000 1.141 576 F CA -1.965 56.039 58.000 0.006 0.000 0.941 576 F CB 0.930 39.903 39.000 -0.045 0.000 1.349 576 F HN -0.111 nan 8.300 nan 0.000 0.464 577 Y N 1.674 122.038 120.300 0.107 0.000 2.528 577 Y HA 0.822 5.296 4.550 -0.125 0.000 0.335 577 Y C -1.591 174.392 175.900 0.138 0.000 1.093 577 Y CA -1.532 56.500 58.100 -0.112 0.000 1.134 577 Y CB 1.706 39.939 38.460 -0.377 0.000 1.253 577 Y HN 0.732 nan 8.280 nan 0.000 0.478 578 L N 5.599 126.422 121.223 -0.665 0.000 2.386 578 L HA 0.459 4.728 4.340 -0.118 0.000 0.271 578 L C -0.793 175.701 176.870 -0.627 0.000 0.993 578 L CA -0.886 53.720 54.840 -0.391 0.000 0.819 578 L CB 1.951 43.919 42.059 -0.152 0.000 1.294 578 L HN 0.600 nan 8.230 nan 0.000 0.414 579 M N 2.120 121.589 119.600 -0.218 0.000 2.146 579 M HA 0.385 4.794 4.480 -0.118 0.000 0.357 579 M C 0.393 176.643 176.300 -0.084 0.000 1.261 579 M CA 0.038 55.282 55.300 -0.092 0.000 1.106 579 M CB 1.283 33.909 32.600 0.044 0.000 1.612 579 M HN 0.830 nan 8.290 nan 0.000 0.470 580 G N 2.601 111.363 108.800 -0.064 0.000 3.195 580 G HA2 0.395 4.284 3.960 -0.118 0.000 0.217 580 G HA3 0.395 4.284 3.960 -0.118 0.000 0.217 580 G C 0.378 175.268 174.900 -0.018 0.000 1.166 580 G CA -0.492 44.585 45.100 -0.039 0.000 0.812 580 G HN 0.679 nan 8.290 nan 0.000 0.617 581 R N 0.169 120.668 120.500 -0.002 0.000 2.285 581 R HA 0.025 4.294 4.340 -0.118 0.000 0.213 581 R C 1.429 177.733 176.300 0.006 0.000 1.068 581 R CA 0.987 57.089 56.100 0.004 0.000 1.004 581 R CB 0.025 30.335 30.300 0.017 0.000 0.873 581 R HN 0.334 nan 8.270 nan 0.000 0.467 582 D N 0.968 121.378 120.400 0.017 0.000 2.144 582 D HA -0.173 4.396 4.640 -0.118 0.000 0.199 582 D C 1.608 177.834 176.300 -0.123 0.000 0.984 582 D CA 1.008 55.015 54.000 0.012 0.000 0.834 582 D CB -0.090 40.778 40.800 0.113 0.000 0.955 582 D HN 0.122 nan 8.370 nan 0.000 0.465 583 K N 0.709 121.038 120.400 -0.118 0.000 2.127 583 K HA -0.212 4.038 4.320 -0.118 0.000 0.208 583 K C 1.874 178.378 176.600 -0.159 0.000 1.047 583 K CA 1.445 57.629 56.287 -0.171 0.000 0.927 583 K CB -0.054 32.386 32.500 -0.100 0.000 0.716 583 K HN 0.061 nan 8.250 nan 0.000 0.450 584 A N 1.008 123.772 122.820 -0.093 0.000 1.930 584 A HA -0.078 4.172 4.320 -0.118 0.000 0.217 584 A C 2.114 179.664 177.584 -0.056 0.000 1.175 584 A CA 1.014 53.013 52.037 -0.062 0.000 0.627 584 A CB -0.346 18.637 19.000 -0.029 0.000 0.815 584 A HN 0.288 nan 8.150 nan 0.000 0.443 585 L N -0.877 120.313 121.223 -0.055 0.000 2.044 585 L HA -0.129 4.140 4.340 -0.118 0.000 0.205 585 L C 3.100 179.955 176.870 -0.024 0.000 1.075 585 L CA 0.995 55.836 54.840 0.001 0.000 0.747 585 L CB -0.667 41.434 42.059 0.071 0.000 0.903 585 L HN 0.401 nan 8.230 nan 0.000 0.435 586 A N -0.214 122.466 122.820 -0.233 0.000 1.908 586 A HA -0.161 4.088 4.320 -0.118 0.000 0.218 586 A C 2.367 179.893 177.584 -0.097 0.000 1.181 586 A CA 1.945 53.782 52.037 -0.334 0.000 0.627 586 A CB -0.817 17.640 19.000 -0.904 0.000 0.818 586 A HN 0.196 nan 8.150 nan 0.000 0.445 587 V N -0.541 119.302 119.914 -0.118 0.000 2.283 587 V HA -0.203 3.846 4.120 -0.118 0.000 0.243 587 V C 2.511 178.631 176.094 0.043 0.000 1.039 587 V CA 2.298 64.562 62.300 -0.061 0.000 1.016 587 V CB -0.651 31.104 31.823 -0.113 0.000 0.650 587 V HN 0.671 nan 8.190 nan 0.000 0.449 588 E N -0.175 120.039 120.200 0.022 0.000 2.114 588 E HA -0.298 3.981 4.350 -0.118 0.000 0.199 588 E C 2.235 178.878 176.600 0.071 0.000 1.008 588 E CA 1.964 58.389 56.400 0.041 0.000 0.810 588 E CB -0.190 29.530 29.700 0.033 0.000 0.739 588 E HN 0.613 nan 8.360 nan 0.000 0.456 589 Q N -0.976 118.882 119.800 0.097 0.000 1.967 589 Q HA -0.191 4.078 4.340 -0.118 0.000 0.202 589 Q C 2.099 178.168 176.000 0.116 0.000 0.985 589 Q CA 1.734 57.608 55.803 0.119 0.000 0.839 589 Q CB -0.389 28.452 28.738 0.172 0.000 0.906 589 Q HN 0.426 nan 8.270 nan 0.000 0.423 590 F N 1.195 121.139 119.950 -0.010 0.000 2.085 590 F HA -0.326 4.131 4.527 -0.117 0.000 0.299 590 F C 1.848 177.653 175.800 0.008 0.000 1.096 590 F CA 1.915 59.901 58.000 -0.023 0.000 1.227 590 F CB -0.327 38.624 39.000 -0.081 0.000 0.983 590 F HN 0.117 nan 8.300 nan 0.000 0.482 591 I N -0.473 120.162 120.570 0.107 0.000 2.118 591 I HA -0.397 3.702 4.170 -0.118 0.000 0.241 591 I C 2.780 178.842 176.117 -0.090 0.000 1.070 591 I CA 1.792 63.079 61.300 -0.021 0.000 1.327 591 I CB -1.031 36.996 38.000 0.046 0.000 1.034 591 I HN 0.260 nan 8.210 nan 0.000 0.405 592 S N 0.366 116.036 115.700 -0.050 0.000 2.356 592 S HA -0.171 4.229 4.470 -0.118 0.000 0.223 592 S C 2.194 176.702 174.600 -0.152 0.000 1.032 592 S CA 1.360 59.517 58.200 -0.070 0.000 1.005 592 S CB -0.170 63.020 63.200 -0.017 0.000 0.867 592 S HN 0.292 nan 8.310 nan 0.000 0.449 593 R N -0.743 119.684 120.500 -0.121 0.000 2.081 593 R HA -0.083 4.187 4.340 -0.118 0.000 0.235 593 R C 2.144 178.287 176.300 -0.262 0.000 1.131 593 R CA 1.771 57.798 56.100 -0.121 0.000 0.960 593 R CB -0.615 29.704 30.300 0.031 0.000 0.856 593 R HN 0.522 nan 8.270 nan 0.000 0.436 594 F N 2.174 121.822 119.950 -0.503 0.000 2.186 594 F HA -0.141 4.315 4.527 -0.119 0.000 0.299 594 F C 1.963 177.549 175.800 -0.357 0.000 1.090 594 F CA 1.261 58.930 58.000 -0.551 0.000 1.307 594 F CB -0.045 38.382 39.000 -0.954 0.000 1.019 594 F HN -0.024 nan 8.300 nan 0.000 0.489 595 N N 0.046 118.702 118.700 -0.073 0.000 2.223 595 N HA -0.139 4.530 4.740 -0.118 0.000 0.185 595 N C 1.670 177.045 175.510 -0.226 0.000 1.016 595 N CA 1.536 54.532 53.050 -0.089 0.000 0.863 595 N CB -0.458 37.989 38.487 -0.067 0.000 0.983 595 N HN 0.209 nan 8.380 nan 0.000 0.429 596 S N -0.377 115.090 115.700 -0.390 0.000 2.603 596 S HA 0.164 4.564 4.470 -0.118 0.000 0.220 596 S C 1.252 175.613 174.600 -0.399 0.000 0.967 596 S CA 0.409 58.291 58.200 -0.530 0.000 0.920 596 S CB 0.043 62.563 63.200 -1.133 0.000 0.773 596 S HN 0.538 nan 8.310 nan 0.000 0.529 597 G N 1.044 109.637 108.800 -0.344 0.000 2.273 597 G HA2 -0.315 3.575 3.960 -0.118 0.000 0.280 597 G HA3 -0.315 3.575 3.960 -0.118 0.000 0.280 597 G C 0.300 175.234 174.900 0.057 0.000 1.047 597 G CA 0.316 45.284 45.100 -0.220 0.000 0.869 597 G HN 0.670 nan 8.290 nan 0.000 0.502 598 Y N -0.829 119.416 120.300 -0.090 0.000 2.523 598 Y HA 0.250 4.729 4.550 -0.119 0.000 0.279 598 Y C 1.547 177.522 175.900 0.125 0.000 1.139 598 Y CA -0.194 57.935 58.100 0.049 0.000 1.296 598 Y CB 0.421 38.953 38.460 0.120 0.000 1.045 598 Y HN 0.264 nan 8.280 nan 0.000 0.538 599 I N 1.278 121.932 120.570 0.139 0.000 2.354 599 I HA 0.336 4.435 4.170 -0.118 0.000 0.292 599 I C -0.440 175.748 176.117 0.117 0.000 0.989 599 I CA -0.436 60.951 61.300 0.146 0.000 1.188 599 I CB 1.724 39.740 38.000 0.027 0.000 1.342 599 I HN -0.021 nan 8.210 nan 0.000 0.457 600 K N 2.922 123.435 120.400 0.188 0.000 2.469 600 K HA 0.845 5.094 4.320 -0.118 0.000 0.268 600 K C -0.830 175.759 176.600 -0.018 0.000 1.027 600 K CA -0.467 55.831 56.287 0.018 0.000 0.893 600 K CB 2.957 35.197 32.500 -0.434 0.000 1.460 600 K HN 0.720 nan 8.250 nan 0.000 0.449 601 A N 0.104 122.755 122.820 -0.281 0.000 2.624 601 A HA 0.795 5.045 4.320 -0.118 0.000 0.267 601 A C -1.058 176.401 177.584 -0.208 0.000 1.282 601 A CA -0.432 51.477 52.037 -0.214 0.000 0.934 601 A CB 0.901 19.709 19.000 -0.321 0.000 1.510 601 A HN 0.622 nan 8.150 nan 0.000 0.477 602 S N -1.873 113.756 115.700 -0.118 0.000 2.549 602 S HA 0.411 4.810 4.470 -0.118 0.000 0.280 602 S C 0.104 174.689 174.600 -0.024 0.000 1.109 602 S CA -0.483 57.695 58.200 -0.036 0.000 0.905 602 S CB 1.716 64.915 63.200 -0.001 0.000 1.081 602 S HN 0.577 nan 8.310 nan 0.000 0.477 603 Q N 0.648 120.448 119.800 0.001 0.000 2.248 603 Q HA -0.140 4.129 4.340 -0.118 0.000 0.208 603 Q C 1.056 177.071 176.000 0.024 0.000 0.984 603 Q CA 1.887 57.693 55.803 0.004 0.000 0.875 603 Q CB -0.256 28.493 28.738 0.019 0.000 0.910 603 Q HN 0.819 nan 8.270 nan 0.000 0.433 604 E N -0.544 119.696 120.200 0.067 0.000 2.502 604 E HA 0.089 4.369 4.350 -0.118 0.000 0.194 604 E C -0.232 176.420 176.600 0.086 0.000 1.062 604 E CA -0.144 56.313 56.400 0.094 0.000 0.867 604 E CB -0.055 29.774 29.700 0.214 0.000 0.888 604 E HN 0.345 nan 8.360 nan 0.000 0.510 605 L N 1.261 122.517 121.223 0.055 0.000 2.653 605 L HA -0.086 4.184 4.340 -0.118 0.000 0.288 605 L C -0.681 176.194 176.870 0.009 0.000 1.243 605 L CA 0.112 54.983 54.840 0.051 0.000 0.906 605 L CB 0.464 42.535 42.059 0.021 0.000 1.154 605 L HN -0.140 nan 8.230 nan 0.000 0.498 606 V N 4.974 124.897 119.914 0.015 0.000 2.294 606 V HA 0.410 4.460 4.120 -0.118 0.000 0.272 606 V C -0.003 175.991 176.094 -0.166 0.000 1.027 606 V CA -0.224 62.009 62.300 -0.112 0.000 0.823 606 V CB 0.762 32.542 31.823 -0.072 0.000 1.030 606 V HN 0.851 nan 8.190 nan 0.000 0.457 607 S N 2.969 118.509 115.700 -0.266 0.000 2.568 607 S HA 0.732 5.131 4.470 -0.118 0.000 0.293 607 S C -0.491 173.882 174.600 -0.377 0.000 1.089 607 S CA -0.646 57.418 58.200 -0.226 0.000 0.945 607 S CB 1.732 64.882 63.200 -0.084 0.000 1.077 607 S HN 0.461 nan 8.310 nan 0.000 0.485 608 Y N -0.088 120.224 120.300 0.019 0.000 2.432 608 Y HA 0.129 4.607 4.550 -0.119 0.000 0.252 608 Y C 2.528 178.397 175.900 -0.053 0.000 1.097 608 Y CA 0.258 58.369 58.100 0.018 0.000 1.250 608 Y CB 0.746 39.273 38.460 0.111 0.000 1.245 608 Y HN 0.879 nan 8.280 nan 0.000 0.522 609 T N -2.530 112.040 114.554 0.026 0.000 3.039 609 T HA 0.050 4.330 4.350 -0.118 0.000 0.250 609 T C 1.080 175.764 174.700 -0.027 0.000 1.052 609 T CA 0.484 62.548 62.100 -0.060 0.000 1.125 609 T CB -0.354 68.433 68.868 -0.134 0.000 0.908 609 T HN 0.053 nan 8.240 nan 0.000 0.473 610 I N 1.585 122.122 120.570 -0.055 0.000 3.688 610 I HA 0.220 4.319 4.170 -0.118 0.000 0.307 610 I C 0.920 177.061 176.117 0.040 0.000 1.287 610 I CA -0.093 61.144 61.300 -0.105 0.000 1.192 610 I CB -0.699 37.177 38.000 -0.207 0.000 1.043 610 I HN 0.020 nan 8.210 nan 0.000 0.442 611 K N 0.975 121.407 120.400 0.053 0.000 2.234 611 K HA 0.164 4.413 4.320 -0.118 0.000 0.251 611 K C 0.933 177.557 176.600 0.041 0.000 1.011 611 K CA -0.213 56.105 56.287 0.053 0.000 0.889 611 K CB 0.480 33.017 32.500 0.061 0.000 1.011 611 K HN -0.075 nan 8.250 nan 0.000 0.505 612 L N -0.563 120.661 121.223 0.002 0.000 6.079 612 L HA -0.342 3.927 4.340 -0.118 0.000 0.053 612 L C 1.257 178.042 176.870 -0.141 0.000 2.483 612 L CA 1.631 56.439 54.840 -0.054 0.000 1.581 612 L CB -2.457 39.567 42.059 -0.059 0.000 2.843 612 L HN 0.734 nan 8.230 nan 0.000 1.020 613 S N 1.629 117.132 115.700 -0.327 0.000 3.009 613 S HA 0.111 4.510 4.470 -0.118 0.000 0.243 613 S C -0.588 173.675 174.600 -0.563 0.000 1.012 613 S CA 0.534 58.493 58.200 -0.401 0.000 1.113 613 S CB -1.248 61.757 63.200 -0.326 0.000 0.827 613 S HN 0.643 nan 8.310 nan 0.000 0.495 614 H N -1.926 117.160 119.070 0.026 0.000 3.140 614 H HA 0.350 4.835 4.556 -0.118 0.000 0.336 614 H C -1.349 174.001 175.328 0.037 0.000 1.142 614 H CA -1.582 54.497 56.048 0.053 0.000 1.308 614 H CB -0.261 29.564 29.762 0.105 0.000 1.970 614 H HN 0.019 nan 8.280 nan 0.000 0.521 615 D N 3.508 124.024 120.400 0.193 0.000 2.343 615 D HA 0.151 4.720 4.640 -0.118 0.000 0.255 615 D C -1.304 175.074 176.300 0.131 0.000 1.187 615 D CA -2.246 51.827 54.000 0.121 0.000 0.875 615 D CB 1.143 41.992 40.800 0.083 0.000 1.136 615 D HN 0.272 nan 8.370 nan 0.000 0.469 616 P HA -0.195 nan 4.420 nan 0.000 0.217 616 P C 1.240 178.635 177.300 0.157 0.000 1.148 616 P CA 1.045 64.197 63.100 0.086 0.000 0.834 616 P CB 0.248 31.971 31.700 0.038 0.000 0.783 617 I N -0.237 120.404 120.570 0.118 0.000 2.339 617 I HA -0.085 4.014 4.170 -0.118 0.000 0.245 617 I C 2.341 178.572 176.117 0.190 0.000 1.096 617 I CA 1.163 62.549 61.300 0.143 0.000 1.408 617 I CB -0.992 37.000 38.000 -0.013 0.000 1.092 617 I HN -0.140 nan 8.210 nan 0.000 0.423 618 E N -0.574 119.716 120.200 0.150 0.000 2.331 618 E HA -0.270 4.009 4.350 -0.118 0.000 0.199 618 E C 1.728 178.433 176.600 0.173 0.000 1.008 618 E CA 1.037 57.525 56.400 0.148 0.000 0.843 618 E CB -0.105 29.669 29.700 0.123 0.000 0.761 618 E HN 0.557 nan 8.360 nan 0.000 0.507 619 Y N 0.242 120.579 120.300 0.061 0.000 2.230 619 Y HA -0.085 4.394 4.550 -0.119 0.000 0.294 619 Y C 2.008 177.922 175.900 0.024 0.000 1.120 619 Y CA 0.735 58.847 58.100 0.019 0.000 1.129 619 Y CB -0.165 38.273 38.460 -0.036 0.000 1.040 619 Y HN 0.013 nan 8.280 nan 0.000 0.519 620 L N 0.049 121.381 121.223 0.182 0.000 2.017 620 L HA -0.173 4.097 4.340 -0.118 0.000 0.208 620 L C 2.083 178.963 176.870 0.015 0.000 1.073 620 L CA 1.533 56.424 54.840 0.084 0.000 0.745 620 L CB -1.181 41.012 42.059 0.224 0.000 0.894 620 L HN 0.334 nan 8.230 nan 0.000 0.432 621 L N -0.087 121.212 121.223 0.126 0.000 2.351 621 L HA -0.238 4.032 4.340 -0.118 0.000 0.220 621 L C 2.405 179.264 176.870 -0.017 0.000 1.127 621 L CA 1.712 56.616 54.840 0.107 0.000 0.786 621 L CB -1.048 41.136 42.059 0.208 0.000 0.914 621 L HN 0.575 nan 8.230 nan 0.000 0.443 622 E N -1.455 118.696 120.200 -0.081 0.000 2.060 622 E HA -0.172 4.107 4.350 -0.118 0.000 0.189 622 E C 1.983 178.479 176.600 -0.174 0.000 0.974 622 E CA 0.511 56.832 56.400 -0.131 0.000 0.808 622 E CB -0.001 29.586 29.700 -0.188 0.000 0.768 622 E HN 0.565 nan 8.360 nan 0.000 0.453 623 Q N 0.306 119.968 119.800 -0.231 0.000 2.226 623 Q HA -0.148 4.121 4.340 -0.118 0.000 0.204 623 Q C 2.213 178.081 176.000 -0.219 0.000 0.975 623 Q CA 0.996 56.664 55.803 -0.225 0.000 0.866 623 Q CB -0.010 28.579 28.738 -0.247 0.000 0.915 623 Q HN 0.429 nan 8.270 nan 0.000 0.440 624 I N 1.234 121.673 120.570 -0.218 0.000 2.113 624 I HA -0.355 3.744 4.170 -0.118 0.000 0.238 624 I C 2.438 178.418 176.117 -0.230 0.000 1.070 624 I CA 1.625 62.771 61.300 -0.257 0.000 1.332 624 I CB -0.446 37.364 38.000 -0.317 0.000 1.044 624 I HN 0.307 nan 8.210 nan 0.000 0.402 625 Q N 0.822 120.517 119.800 -0.176 0.000 2.376 625 Q HA -0.148 4.121 4.340 -0.118 0.000 0.211 625 Q C 0.157 176.059 176.000 -0.164 0.000 0.986 625 Q CA 1.096 56.815 55.803 -0.139 0.000 0.886 625 Q CB -0.605 28.084 28.738 -0.082 0.000 0.927 625 Q HN 0.581 nan 8.270 nan 0.000 0.457 626 N N 0.688 119.266 118.700 -0.204 0.000 2.761 626 N HA 0.256 4.925 4.740 -0.118 0.000 0.317 626 N C -1.105 174.156 175.510 -0.415 0.000 1.546 626 N CA 0.019 52.926 53.050 -0.238 0.000 1.015 626 N CB 1.029 39.446 38.487 -0.117 0.000 1.343 626 N HN 0.142 nan 8.380 nan 0.000 0.504 627 L N 0.661 121.513 121.223 -0.620 0.000 2.393 627 L HA 0.497 4.767 4.340 -0.118 0.000 0.260 627 L C -0.800 175.619 176.870 -0.751 0.000 1.002 627 L CA -0.347 54.125 54.840 -0.614 0.000 0.818 627 L CB 2.531 44.394 42.059 -0.327 0.000 1.369 627 L HN 0.269 nan 8.230 nan 0.000 0.412 628 H N 1.397 120.428 119.070 -0.065 0.000 3.220 628 H HA 0.533 5.018 4.556 -0.118 0.000 0.299 628 H C -0.308 174.992 175.328 -0.047 0.000 1.604 628 H CA -0.851 55.168 56.048 -0.050 0.000 1.260 628 H CB 1.260 30.999 29.762 -0.040 0.000 1.846 628 H HN 0.363 nan 8.280 nan 0.000 0.632 651 D N 0.286 120.691 120.400 0.008 0.000 2.315 651 D HA -0.051 4.519 4.640 -0.118 0.000 0.211 651 D C 1.650 177.902 176.300 -0.080 0.000 0.977 651 D CA 0.845 54.854 54.000 0.015 0.000 0.894 651 D CB 0.228 41.106 40.800 0.130 0.000 0.910 651 D HN 0.236 nan 8.370 nan 0.000 0.490 652 L N -0.391 120.697 121.223 -0.225 0.000 2.253 652 L HA 0.146 4.415 4.340 -0.118 0.000 0.205 652 L C 1.594 178.362 176.870 -0.169 0.000 1.078 652 L CA 0.759 55.459 54.840 -0.232 0.000 0.805 652 L CB -0.041 41.812 42.059 -0.343 0.000 0.963 652 L HN -0.020 nan 8.230 nan 0.000 0.459 653 I N -0.765 119.679 120.570 -0.210 0.000 2.617 653 I HA -0.112 3.987 4.170 -0.118 0.000 0.256 653 I C 2.102 178.004 176.117 -0.359 0.000 1.167 653 I CA 1.077 62.206 61.300 -0.284 0.000 1.469 653 I CB -0.232 37.576 38.000 -0.321 0.000 1.098 653 I HN 0.243 nan 8.210 nan 0.000 0.436 654 I N -0.063 120.340 120.570 -0.278 0.000 2.700 654 I HA -0.223 3.876 4.170 -0.118 0.000 0.261 654 I C 2.137 178.054 176.117 -0.334 0.000 1.219 654 I CA 1.176 62.304 61.300 -0.286 0.000 1.463 654 I CB -0.052 37.843 38.000 -0.175 0.000 1.092 654 I HN 0.300 nan 8.210 nan 0.000 0.452 655 A N -0.585 122.090 122.820 -0.241 0.000 1.942 655 A HA 0.001 4.250 4.320 -0.118 0.000 0.209 655 A C 2.143 179.613 177.584 -0.191 0.000 1.214 655 A CA 0.642 52.567 52.037 -0.187 0.000 0.686 655 A CB -0.585 18.444 19.000 0.049 0.000 0.871 655 A HN 0.203 nan 8.150 nan 0.000 0.460 656 V N 0.717 120.544 119.914 -0.144 0.000 2.392 656 V HA -0.292 3.758 4.120 -0.118 0.000 0.249 656 V C 2.391 178.396 176.094 -0.149 0.000 1.059 656 V CA 2.112 64.367 62.300 -0.075 0.000 1.051 656 V CB -0.812 30.993 31.823 -0.029 0.000 0.658 656 V HN 0.545 nan 8.190 nan 0.000 0.455 657 I N -0.940 119.416 120.570 -0.357 0.000 2.142 657 I HA -0.251 3.848 4.170 -0.118 0.000 0.240 657 I C 2.590 178.562 176.117 -0.241 0.000 1.078 657 I CA 1.441 62.514 61.300 -0.378 0.000 1.343 657 I CB -0.344 37.306 38.000 -0.583 0.000 1.046 657 I HN 0.242 nan 8.210 nan 0.000 0.405 658 M N 0.478 119.824 119.600 -0.423 0.000 2.108 658 M HA -0.179 4.231 4.480 -0.118 0.000 0.261 658 M C 2.566 178.743 176.300 -0.205 0.000 1.066 658 M CA 2.045 57.045 55.300 -0.500 0.000 1.107 658 M CB -1.680 30.084 32.600 -1.394 0.000 1.356 658 M HN 0.318 nan 8.290 nan 0.000 0.406 659 A N 0.314 123.051 122.820 -0.139 0.000 1.883 659 A HA -0.195 4.054 4.320 -0.118 0.000 0.217 659 A C 2.359 179.978 177.584 0.058 0.000 1.186 659 A CA 2.906 55.004 52.037 0.101 0.000 0.624 659 A CB -1.302 17.793 19.000 0.160 0.000 0.822 659 A HN 0.622 nan 8.150 nan 0.000 0.444 660 T N -3.587 110.953 114.554 -0.023 0.000 2.770 660 T HA -0.210 4.069 4.350 -0.118 0.000 0.263 660 T C 1.867 176.446 174.700 -0.201 0.000 1.039 660 T CA 1.473 63.460 62.100 -0.188 0.000 1.142 660 T CB -0.736 67.965 68.868 -0.279 0.000 0.868 660 T HN 0.471 nan 8.240 nan 0.000 0.435 661 Y N 2.198 122.385 120.300 -0.190 0.000 2.139 661 Y HA -0.148 4.329 4.550 -0.121 0.000 0.282 661 Y C 1.917 177.782 175.900 -0.059 0.000 1.179 661 Y CA 1.159 59.188 58.100 -0.118 0.000 1.161 661 Y CB -0.725 37.649 38.460 -0.144 0.000 0.970 661 Y HN 0.130 nan 8.280 nan 0.000 0.511 662 L N -0.307 120.834 121.223 -0.136 0.000 2.456 662 L HA -0.167 4.102 4.340 -0.118 0.000 0.224 662 L C 2.259 179.172 176.870 0.072 0.000 1.148 662 L CA 0.998 55.783 54.840 -0.091 0.000 0.825 662 L CB -1.368 40.813 42.059 0.203 0.000 0.937 662 L HN 0.482 nan 8.230 nan 0.000 0.450 663 C N -1.114 118.050 119.300 -0.226 0.000 2.456 663 C HA -0.002 4.387 4.460 -0.118 0.000 0.279 663 C C 0.985 175.934 174.990 -0.068 0.000 1.427 663 C CA -1.083 57.628 59.018 -0.512 0.000 1.778 663 C CB -1.031 26.396 27.740 -0.522 0.000 1.842 663 C HN 0.383 nan 8.230 nan 0.000 0.531 664 D N 1.290 121.723 120.400 0.055 0.000 2.378 664 D HA 0.063 4.633 4.640 -0.118 0.000 0.238 664 D C 0.569 176.884 176.300 0.025 0.000 1.180 664 D CA 0.436 54.456 54.000 0.033 0.000 0.895 664 D CB 0.360 41.134 40.800 -0.044 0.000 1.192 664 D HN 0.177 nan 8.370 nan 0.000 0.438 665 D N 0.025 120.410 120.400 -0.025 0.000 2.289 665 D HA -0.010 4.559 4.640 -0.118 0.000 0.207 665 D C 1.732 177.997 176.300 -0.058 0.000 0.966 665 D CA 0.061 54.063 54.000 0.002 0.000 0.868 665 D CB -0.079 40.723 40.800 0.004 0.000 0.943 665 D HN 0.349 nan 8.370 nan 0.000 0.514 666 I N 0.371 120.812 120.570 -0.215 0.000 3.055 666 I HA -0.256 3.844 4.170 -0.118 0.000 0.277 666 I C 0.922 176.866 176.117 -0.290 0.000 1.306 666 I CA 1.245 62.374 61.300 -0.285 0.000 1.426 666 I CB 0.065 37.860 38.000 -0.342 0.000 1.081 666 I HN 0.152 nan 8.210 nan 0.000 0.502 667 H N -0.778 118.358 119.070 0.110 0.000 2.885 667 H HA 0.330 4.816 4.556 -0.117 0.000 0.260 667 H C 2.187 177.677 175.328 0.270 0.000 0.985 667 H CA 0.640 56.808 56.048 0.200 0.000 1.210 667 H CB -0.142 29.791 29.762 0.286 0.000 1.466 667 H HN 0.343 nan 8.280 nan 0.000 0.493 668 A N 2.344 125.362 122.820 0.330 0.000 1.909 668 A HA -0.205 4.045 4.320 -0.118 0.000 0.221 668 A C 2.027 179.753 177.584 0.237 0.000 1.223 668 A CA 1.956 54.177 52.037 0.306 0.000 0.658 668 A CB -0.718 18.377 19.000 0.158 0.000 0.831 668 A HN 0.249 nan 8.150 nan 0.000 0.462 669 I N -0.887 119.745 120.570 0.102 0.000 3.083 669 I HA -0.093 4.006 4.170 -0.118 0.000 0.273 669 I C 1.740 177.818 176.117 -0.064 0.000 1.297 669 I CA 0.836 62.151 61.300 0.024 0.000 1.452 669 I CB -1.302 36.696 38.000 -0.003 0.000 1.078 669 I HN 0.266 nan 8.210 nan 0.000 0.484 670 R N 0.273 120.676 120.500 -0.162 0.000 2.297 670 R HA 0.163 4.432 4.340 -0.118 0.000 0.197 670 R C -0.045 175.903 176.300 -0.587 0.000 0.943 670 R CA 0.043 55.810 56.100 -0.554 0.000 1.038 670 R CB -0.169 29.428 30.300 -1.173 0.000 0.957 670 R HN 0.180 nan 8.270 nan 0.000 0.484 671 F N 0.745 120.620 119.950 -0.125 0.000 2.408 671 F HA 0.412 4.867 4.527 -0.121 0.000 0.344 671 F C 0.606 176.387 175.800 -0.031 0.000 1.112 671 F CA -0.430 57.567 58.000 -0.005 0.000 1.096 671 F CB 1.173 40.186 39.000 0.022 0.000 1.129 671 F HN -0.356 nan 8.300 nan 0.000 0.486 672 R N 0.594 121.197 120.500 0.171 0.000 2.764 672 R HA 0.640 4.910 4.340 -0.118 0.000 0.270 672 R C -1.352 175.015 176.300 0.112 0.000 1.014 672 R CA -1.028 55.072 56.100 0.000 0.000 0.904 672 R CB 1.842 31.953 30.300 -0.316 0.000 1.236 672 R HN 0.336 nan 8.270 nan 0.000 0.466 673 V N 1.314 121.267 119.914 0.064 0.000 3.139 673 V HA 0.180 4.230 4.120 -0.118 0.000 0.307 673 V C 0.268 176.478 176.094 0.194 0.000 1.095 673 V CA 0.084 62.461 62.300 0.129 0.000 1.160 673 V CB 1.105 32.969 31.823 0.070 0.000 1.003 673 V HN 0.919 nan 8.190 nan 0.000 0.489 674 S N 0.000 115.866 115.700 0.277 0.000 2.498 674 S HA 0.000 4.399 4.470 -0.118 0.000 0.327 674 S CA 0.000 58.389 58.200 0.315 0.000 1.107 674 S CB 0.000 63.462 63.200 0.437 0.000 0.593 674 S HN 0.000 nan 8.310 nan 0.000 0.517