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 1dtd_1_A DATA FIRST_RESID 363 DATA SEQUENCE FNFGAYHTLE EISQEMDNLV AEHPGLVSKV NIGSSFENRP MNVLKFSTGG DATA SEQUENCE DKPAIWLDAG IHAREWVTQA TALWTANKIV SDYGKDPSIT SILDALDIFL DATA SEQUENCE LPVTNPDGYV FSQTKNRMWR KTRSKVSAGS LcVGVDPNRN WDAGFGGPGA DATA SEQUENCE SSNPcSDSYH GPSANSEVEV KSIVDFIKSH GKVKAFIILH SYSQLLMFPY DATA SEQUENCE GYKcTKLDDF DELSEVAQKA AQSLSRLHGT KYKVGPIcSV IYQASGGSID DATA SEQUENCE WSYDYGIKYS FAFELRDTGR YGFLLPARQI LPTAEETWLG LKAIMEHVRD DATA SEQUENCE HPY 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 363 F HA 0.000 nan 4.527 nan 0.000 0.279 363 F C 0.000 175.638 175.800 -0.270 0.000 0.967 363 F CA 0.000 57.838 58.000 -0.270 0.000 1.383 363 F CB 0.000 38.716 39.000 -0.473 0.000 1.145 364 N N 5.849 124.167 118.700 -0.636 0.000 2.462 364 N HA 0.175 4.915 4.740 0.000 0.000 0.242 364 N C 0.049 175.366 175.510 -0.322 0.000 1.010 364 N CA -0.262 52.611 53.050 -0.295 0.000 0.939 364 N CB 0.523 38.907 38.487 -0.172 0.000 1.127 364 N HN 0.601 nan 8.380 nan 0.000 0.509 365 F N 1.900 121.919 119.950 0.116 0.000 2.661 365 F HA 0.177 4.705 4.527 0.001 0.000 0.298 365 F C 2.222 178.095 175.800 0.123 0.000 1.137 365 F CA 0.192 58.349 58.000 0.261 0.000 1.454 365 F CB 0.386 39.653 39.000 0.445 0.000 1.103 365 F HN 0.606 nan 8.300 nan 0.000 0.577 366 G N -0.094 108.791 108.800 0.142 0.000 3.518 366 G HA2 0.523 4.484 3.960 0.000 0.000 0.273 366 G HA3 0.523 4.484 3.960 0.000 0.000 0.273 366 G C -0.112 174.684 174.900 -0.173 0.000 1.199 366 G CA 0.368 45.459 45.100 -0.014 0.000 0.899 366 G HN 0.295 nan 8.290 nan 0.000 0.533 367 A N -0.330 122.336 122.820 -0.256 0.000 2.556 367 A HA 0.747 5.068 4.320 0.000 0.000 0.294 367 A C -1.357 175.913 177.584 -0.524 0.000 1.091 367 A CA -0.868 50.905 52.037 -0.439 0.000 0.704 367 A CB 1.121 19.836 19.000 -0.475 0.000 1.300 367 A HN 0.191 nan 8.150 nan 0.000 0.406 368 Y N 1.591 121.768 120.300 -0.204 0.000 2.319 368 Y HA 0.421 4.971 4.550 0.000 0.000 0.328 368 Y C 0.911 176.589 175.900 -0.369 0.000 1.133 368 Y CA 0.435 58.453 58.100 -0.138 0.000 1.265 368 Y CB 0.805 39.296 38.460 0.052 0.000 1.218 368 Y HN 0.589 nan 8.280 nan 0.000 0.508 369 H N 0.044 119.187 119.070 0.121 0.000 2.771 369 H HA 0.264 4.820 4.556 0.000 0.000 0.367 369 H C -0.181 175.174 175.328 0.045 0.000 1.172 369 H CA -0.748 55.328 56.048 0.048 0.000 1.186 369 H CB 2.008 31.818 29.762 0.080 0.000 1.790 369 H HN 0.683 nan 8.280 nan 0.000 0.556 370 T N -1.076 113.576 114.554 0.163 0.000 2.766 370 T HA 0.041 4.391 4.350 0.000 0.000 0.295 370 T C 1.460 176.277 174.700 0.195 0.000 1.024 370 T CA -0.657 61.495 62.100 0.086 0.000 1.018 370 T CB 0.785 69.681 68.868 0.047 0.000 1.002 370 T HN 0.345 nan 8.240 nan 0.000 0.532 371 L N 0.666 122.009 121.223 0.201 0.000 2.131 371 L HA 0.028 4.368 4.340 0.000 0.000 0.210 371 L C 2.413 179.349 176.870 0.110 0.000 1.092 371 L CA 1.803 56.766 54.840 0.205 0.000 0.759 371 L CB -1.102 41.087 42.059 0.216 0.000 0.903 371 L HN 0.804 nan 8.230 nan 0.000 0.435 372 E N -0.197 120.054 120.200 0.084 0.000 2.110 372 E HA -0.206 4.145 4.350 0.000 0.000 0.193 372 E C 2.116 178.747 176.600 0.051 0.000 0.988 372 E CA 1.536 57.969 56.400 0.054 0.000 0.804 372 E CB -0.165 29.561 29.700 0.043 0.000 0.745 372 E HN 0.583 nan 8.360 nan 0.000 0.458 373 E N 0.157 120.406 120.200 0.082 0.000 2.072 373 E HA -0.135 4.215 4.350 0.000 0.000 0.191 373 E C 2.063 178.702 176.600 0.065 0.000 0.985 373 E CA 0.807 57.260 56.400 0.088 0.000 0.801 373 E CB -0.106 29.678 29.700 0.140 0.000 0.750 373 E HN 0.249 nan 8.360 nan 0.000 0.452 374 I N 0.843 121.464 120.570 0.085 0.000 2.163 374 I HA -0.297 3.874 4.170 0.000 0.000 0.243 374 I C 2.384 178.468 176.117 -0.055 0.000 1.085 374 I CA 0.975 62.291 61.300 0.026 0.000 1.347 374 I CB -0.222 37.810 38.000 0.054 0.000 1.044 374 I HN 0.007 nan 8.210 nan 0.000 0.408 375 S N -0.043 115.643 115.700 -0.024 0.000 2.368 375 S HA -0.227 4.243 4.470 0.000 0.000 0.225 375 S C 1.972 176.529 174.600 -0.073 0.000 1.030 375 S CA 1.106 59.279 58.200 -0.044 0.000 0.999 375 S CB -0.292 62.898 63.200 -0.016 0.000 0.844 375 S HN 0.416 nan 8.310 nan 0.000 0.459 376 Q N 1.001 120.762 119.800 -0.065 0.000 2.084 376 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 376 Q C 2.172 178.077 176.000 -0.158 0.000 0.978 376 Q CA 1.527 57.281 55.803 -0.082 0.000 0.844 376 Q CB -0.357 28.355 28.738 -0.044 0.000 0.898 376 Q HN 0.540 nan 8.270 nan 0.000 0.426 377 E N -0.069 119.966 120.200 -0.275 0.000 2.106 377 E HA -0.107 4.243 4.350 0.000 0.000 0.192 377 E C 1.996 178.402 176.600 -0.323 0.000 0.984 377 E CA 1.208 57.305 56.400 -0.505 0.000 0.806 377 E CB -0.174 28.794 29.700 -1.220 0.000 0.750 377 E HN 0.319 nan 8.360 nan 0.000 0.458 378 M N 0.376 119.841 119.600 -0.226 0.000 2.108 378 M HA -0.161 4.319 4.480 0.000 0.000 0.261 378 M C 1.434 177.653 176.300 -0.136 0.000 1.066 378 M CA 1.766 56.971 55.300 -0.158 0.000 1.107 378 M CB -0.182 32.345 32.600 -0.122 0.000 1.356 378 M HN 0.048 nan 8.290 nan 0.000 0.406 379 D N 0.025 120.353 120.400 -0.120 0.000 2.178 379 D HA -0.107 4.533 4.640 0.000 0.000 0.202 379 D C 1.627 177.869 176.300 -0.097 0.000 0.974 379 D CA 0.996 54.938 54.000 -0.097 0.000 0.841 379 D CB -0.551 40.203 40.800 -0.077 0.000 0.953 379 D HN 0.333 nan 8.370 nan 0.000 0.478 380 N N 0.457 119.087 118.700 -0.117 0.000 2.188 380 N HA -0.087 4.653 4.740 0.000 0.000 0.184 380 N C 1.807 177.270 175.510 -0.079 0.000 1.018 380 N CA 0.246 53.235 53.050 -0.103 0.000 0.858 380 N CB -0.351 38.062 38.487 -0.124 0.000 0.989 380 N HN 0.100 nan 8.380 nan 0.000 0.426 381 L N 0.828 122.005 121.223 -0.077 0.000 2.012 381 L HA -0.115 4.225 4.340 0.000 0.000 0.210 381 L C 2.296 179.176 176.870 0.018 0.000 1.073 381 L CA 1.071 55.915 54.840 0.007 0.000 0.748 381 L CB -1.055 40.981 42.059 -0.038 0.000 0.891 381 L HN -0.039 nan 8.230 nan 0.000 0.431 382 V N -0.426 119.450 119.914 -0.064 0.000 2.287 382 V HA -0.307 3.814 4.120 0.000 0.000 0.248 382 V C 2.663 178.722 176.094 -0.059 0.000 1.053 382 V CA 1.696 63.950 62.300 -0.077 0.000 1.027 382 V CB -1.147 30.615 31.823 -0.102 0.000 0.646 382 V HN 0.524 nan 8.190 nan 0.000 0.447 383 A N 0.554 123.333 122.820 -0.067 0.000 2.015 383 A HA -0.202 4.118 4.320 0.000 0.000 0.219 383 A C 2.149 179.672 177.584 -0.102 0.000 1.163 383 A CA 1.625 53.618 52.037 -0.073 0.000 0.646 383 A CB -0.394 18.565 19.000 -0.069 0.000 0.806 383 A HN 0.797 nan 8.150 nan 0.000 0.448 384 E N -1.203 118.911 120.200 -0.143 0.000 2.474 384 E HA -0.022 4.328 4.350 0.000 0.000 0.194 384 E C -0.467 175.833 176.600 -0.499 0.000 1.041 384 E CA 0.420 56.638 56.400 -0.304 0.000 0.874 384 E CB -0.207 29.280 29.700 -0.354 0.000 0.914 384 E HN 0.769 nan 8.360 nan 0.000 0.498 385 H N -0.065 118.970 119.070 -0.058 0.000 2.597 385 H HA 0.222 4.778 4.556 0.000 0.000 0.225 385 H C -2.245 173.038 175.328 -0.075 0.000 1.422 385 H CA -1.501 54.514 56.048 -0.055 0.000 1.335 385 H CB 1.215 30.945 29.762 -0.052 0.000 1.783 385 H HN 0.083 nan 8.280 nan 0.000 0.513 386 P HA -0.126 nan 4.420 nan 0.000 0.218 386 P C 1.836 179.119 177.300 -0.028 0.000 1.148 386 P CA 1.412 64.497 63.100 -0.025 0.000 0.822 386 P CB 0.276 31.957 31.700 -0.032 0.000 0.784 387 G N -1.801 106.992 108.800 -0.013 0.000 2.920 387 G HA2 -0.009 3.951 3.960 0.000 0.000 0.208 387 G HA3 -0.009 3.951 3.960 0.000 0.000 0.208 387 G C 1.100 175.964 174.900 -0.060 0.000 1.159 387 G CA 0.156 45.241 45.100 -0.025 0.000 0.784 387 G HN 0.213 nan 8.290 nan 0.000 0.535 388 L N -0.452 120.725 121.223 -0.076 0.000 2.758 388 L HA 0.441 4.782 4.340 0.000 0.000 0.234 388 L C 0.217 176.982 176.870 -0.176 0.000 1.049 388 L CA 0.637 55.393 54.840 -0.141 0.000 0.908 388 L CB 1.075 43.038 42.059 -0.160 0.000 1.362 388 L HN -0.080 nan 8.230 nan 0.000 0.499 389 V N 0.481 120.280 119.914 -0.191 0.000 2.628 389 V HA 0.797 4.917 4.120 0.000 0.000 0.306 389 V C -0.354 175.582 176.094 -0.264 0.000 1.045 389 V CA -0.154 61.928 62.300 -0.362 0.000 0.905 389 V CB 1.303 32.873 31.823 -0.422 0.000 0.997 389 V HN 0.332 nan 8.190 nan 0.000 0.436 390 S N 2.221 117.740 115.700 -0.301 0.000 2.618 390 S HA 0.680 5.150 4.470 0.000 0.000 0.277 390 S C -1.064 173.422 174.600 -0.190 0.000 1.138 390 S CA -0.981 57.107 58.200 -0.186 0.000 0.844 390 S CB 2.327 65.458 63.200 -0.114 0.000 1.127 390 S HN 0.732 nan 8.310 nan 0.000 0.474 391 K N 1.372 121.700 120.400 -0.119 0.000 2.213 391 K HA 0.604 4.924 4.320 0.000 0.000 0.270 391 K C -1.614 174.962 176.600 -0.041 0.000 1.002 391 K CA -0.635 55.594 56.287 -0.097 0.000 0.868 391 K CB 1.203 33.654 32.500 -0.083 0.000 1.093 391 K HN 0.589 nan 8.250 nan 0.000 0.454 392 V N 4.985 124.886 119.914 -0.022 0.000 2.409 392 V HA 0.187 4.308 4.120 0.000 0.000 0.291 392 V C -0.067 176.021 176.094 -0.011 0.000 1.020 392 V CA -1.091 61.223 62.300 0.023 0.000 0.848 392 V CB 1.361 33.244 31.823 0.100 0.000 0.990 392 V HN 0.775 nan 8.190 nan 0.000 0.430 393 N N 4.610 123.313 118.700 0.005 0.000 2.455 393 N HA 0.335 5.075 4.740 0.000 0.000 0.280 393 N C 0.509 176.021 175.510 0.003 0.000 1.055 393 N CA -0.344 52.704 53.050 -0.003 0.000 0.961 393 N CB 1.784 40.273 38.487 0.004 0.000 1.121 393 N HN 0.801 nan 8.380 nan 0.000 0.476 394 I N 0.216 120.774 120.570 -0.018 0.000 4.082 394 I HA 0.525 4.695 4.170 0.000 0.000 0.337 394 I C 0.727 176.860 176.117 0.026 0.000 1.352 394 I CA -0.332 60.965 61.300 -0.004 0.000 1.097 394 I CB 0.430 38.371 38.000 -0.099 0.000 1.048 394 I HN 0.537 nan 8.210 nan 0.000 0.393 395 G N 1.131 109.943 108.800 0.020 0.000 2.367 395 G HA2 0.413 4.373 3.960 0.000 0.000 0.272 395 G HA3 0.413 4.373 3.960 0.000 0.000 0.272 395 G C -1.421 173.490 174.900 0.019 0.000 1.271 395 G CA 0.032 45.143 45.100 0.019 0.000 0.893 395 G HN 0.457 nan 8.290 nan 0.000 0.485 396 S N -1.174 114.538 115.700 0.019 0.000 2.579 396 S HA 0.825 5.296 4.470 0.000 0.000 0.272 396 S C -0.010 174.614 174.600 0.040 0.000 1.141 396 S CA 0.338 58.552 58.200 0.024 0.000 0.843 396 S CB 1.395 64.600 63.200 0.008 0.000 1.122 396 S HN 2.161 nan 8.310 nan 0.000 0.468 397 S N 0.705 116.440 115.700 0.058 0.000 2.661 397 S HA 0.471 4.941 4.470 0.000 0.000 0.265 397 S C 0.764 175.436 174.600 0.120 0.000 1.225 397 S CA -0.648 57.614 58.200 0.103 0.000 0.986 397 S CB -0.145 63.128 63.200 0.121 0.000 1.008 397 S HN 0.817 nan 8.310 nan 0.000 0.565 398 F N 1.296 121.264 119.950 0.029 0.000 2.095 398 F HA -0.048 4.479 4.527 0.000 0.000 0.298 398 F C 2.044 177.855 175.800 0.018 0.000 1.104 398 F CA 1.840 59.853 58.000 0.022 0.000 1.232 398 F CB -0.242 38.776 39.000 0.029 0.000 0.987 398 F HN 0.723 nan 8.300 nan 0.000 0.475 399 E N 0.454 120.725 120.200 0.118 0.000 2.359 399 E HA 0.003 4.353 4.350 0.000 0.000 0.187 399 E C -0.221 176.372 176.600 -0.011 0.000 1.081 399 E CA 0.444 56.854 56.400 0.017 0.000 0.929 399 E CB -0.634 29.133 29.700 0.111 0.000 1.086 399 E HN 0.593 nan 8.360 nan 0.000 0.462 400 N N 0.750 119.434 118.700 -0.028 0.000 2.850 400 N HA -0.187 4.553 4.740 0.000 0.000 0.249 400 N C -0.596 174.917 175.510 0.005 0.000 1.060 400 N CA 0.379 53.413 53.050 -0.027 0.000 0.825 400 N CB -0.850 37.606 38.487 -0.053 0.000 1.132 400 N HN 0.153 nan 8.380 nan 0.000 0.564 401 R N 1.155 121.674 120.500 0.032 0.000 2.441 401 R HA 0.282 4.623 4.340 0.000 0.000 0.284 401 R C -2.238 174.083 176.300 0.034 0.000 1.070 401 R CA -1.413 54.710 56.100 0.039 0.000 1.047 401 R CB 0.291 30.628 30.300 0.062 0.000 1.016 401 R HN 0.029 nan 8.270 nan 0.000 0.477 402 P HA 0.002 nan 4.420 nan 0.000 0.271 402 P C -0.553 176.761 177.300 0.023 0.000 1.216 402 P CA 0.284 63.395 63.100 0.018 0.000 0.771 402 P CB 0.714 32.420 31.700 0.009 0.000 0.864 403 M N 3.269 122.883 119.600 0.023 0.000 2.206 403 M HA 0.217 4.697 4.480 0.000 0.000 0.353 403 M C -0.093 176.210 176.300 0.005 0.000 1.242 403 M CA 0.240 55.556 55.300 0.027 0.000 1.179 403 M CB -0.811 31.815 32.600 0.042 0.000 1.374 403 M HN 0.266 nan 8.290 nan 0.000 0.427 404 N N 1.441 120.136 118.700 -0.008 0.000 2.419 404 N HA 0.511 5.251 4.740 0.000 0.000 0.277 404 N C -0.851 174.629 175.510 -0.050 0.000 1.006 404 N CA -0.506 52.526 53.050 -0.031 0.000 0.923 404 N CB 2.304 40.769 38.487 -0.036 0.000 1.140 404 N HN 0.288 nan 8.380 nan 0.000 0.488 405 V N 3.022 122.898 119.914 -0.064 0.000 2.612 405 V HA 0.362 4.482 4.120 0.000 0.000 0.301 405 V C 0.067 176.102 176.094 -0.099 0.000 1.046 405 V CA -0.814 61.437 62.300 -0.083 0.000 0.946 405 V CB 1.588 33.372 31.823 -0.066 0.000 1.003 405 V HN 0.498 nan 8.190 nan 0.000 0.459 406 L N 4.230 125.364 121.223 -0.147 0.000 2.276 406 L HA 0.509 4.849 4.340 0.000 0.000 0.286 406 L C 0.167 176.808 176.870 -0.381 0.000 1.061 406 L CA -0.204 54.455 54.840 -0.302 0.000 0.807 406 L CB 1.006 42.830 42.059 -0.391 0.000 1.177 406 L HN 0.573 nan 8.230 nan 0.000 0.429 407 K N 3.885 123.997 120.400 -0.479 0.000 2.265 407 K HA 0.437 4.757 4.320 0.000 0.000 0.267 407 K C -1.415 174.800 176.600 -0.642 0.000 0.994 407 K CA -0.521 55.421 56.287 -0.575 0.000 0.860 407 K CB 0.770 33.014 32.500 -0.428 0.000 1.099 407 K HN 0.244 nan 8.250 nan 0.000 0.448 408 F N 2.143 121.880 119.950 -0.356 0.000 2.404 408 F HA 0.341 4.869 4.527 0.000 0.000 0.354 408 F C 0.501 176.144 175.800 -0.262 0.000 1.122 408 F CA -0.396 57.440 58.000 -0.272 0.000 1.080 408 F CB 1.891 40.753 39.000 -0.230 0.000 1.131 408 F HN 0.353 nan 8.300 nan 0.000 0.471 409 S N 1.369 117.011 115.700 -0.098 0.000 2.533 409 S HA 0.403 4.873 4.470 0.000 0.000 0.271 409 S C 0.044 174.581 174.600 -0.105 0.000 1.143 409 S CA -0.495 57.653 58.200 -0.087 0.000 0.891 409 S CB 1.664 64.815 63.200 -0.081 0.000 1.105 409 S HN 0.572 nan 8.310 nan 0.000 0.468 410 T N 2.518 117.029 114.554 -0.072 0.000 3.069 410 T HA 0.531 4.881 4.350 0.000 0.000 0.252 410 T C 0.626 175.319 174.700 -0.011 0.000 1.053 410 T CA 0.681 62.745 62.100 -0.061 0.000 0.964 410 T CB -0.294 68.563 68.868 -0.019 0.000 1.005 410 T HN 1.539 nan 8.240 nan 0.000 0.532 411 G N -0.137 108.663 108.800 -0.001 0.000 2.587 411 G HA2 0.444 4.404 3.960 0.000 0.000 0.686 411 G HA3 0.444 4.404 3.960 0.000 0.000 0.686 411 G C -0.097 174.823 174.900 0.033 0.000 1.236 411 G CA -0.753 44.357 45.100 0.016 0.000 0.820 411 G HN 1.031 nan 8.290 nan 0.000 0.645 412 G N -0.475 108.347 108.800 0.038 0.000 2.619 412 G HA2 0.427 4.388 3.960 0.000 0.000 0.686 412 G HA3 0.427 4.388 3.960 0.000 0.000 0.686 412 G C -0.537 174.395 174.900 0.053 0.000 1.256 412 G CA 0.644 45.768 45.100 0.041 0.000 0.826 412 G HN 2.066 nan 8.290 nan 0.000 0.619 413 D N 0.556 120.983 120.400 0.045 0.000 2.393 413 D HA 0.527 5.168 4.640 0.000 0.000 0.232 413 D C 0.618 176.954 176.300 0.060 0.000 1.192 413 D CA 0.018 54.046 54.000 0.046 0.000 0.882 413 D CB -0.003 40.810 40.800 0.021 0.000 1.038 413 D HN 0.673 nan 8.370 nan 0.000 0.499 414 K N 2.297 122.758 120.400 0.101 0.000 2.509 414 K HA 0.648 4.969 4.320 0.000 0.000 0.266 414 K C -2.912 173.802 176.600 0.189 0.000 0.987 414 K CA -1.942 54.415 56.287 0.115 0.000 0.868 414 K CB 1.297 33.859 32.500 0.104 0.000 1.421 414 K HN 0.041 nan 8.250 nan 0.000 0.444 415 P HA 0.168 nan 4.420 nan 0.000 0.271 415 P C -1.063 176.405 177.300 0.281 0.000 1.244 415 P CA -0.355 62.873 63.100 0.213 0.000 0.793 415 P CB 0.700 32.465 31.700 0.108 0.000 0.984 416 A N 0.463 123.463 122.820 0.300 0.000 2.566 416 A HA 0.727 5.047 4.320 0.000 0.000 0.292 416 A C -0.912 176.865 177.584 0.321 0.000 1.112 416 A CA -0.796 51.439 52.037 0.330 0.000 0.707 416 A CB 1.014 20.255 19.000 0.401 0.000 1.302 416 A HN 0.422 nan 8.150 nan 0.000 0.409 417 I N 1.513 122.293 120.570 0.349 0.000 2.377 417 I HA 0.303 4.473 4.170 0.000 0.000 0.293 417 I C -0.609 175.762 176.117 0.424 0.000 0.987 417 I CA -0.346 61.164 61.300 0.349 0.000 1.185 417 I CB 1.368 39.519 38.000 0.251 0.000 1.341 417 I HN 0.754 nan 8.210 nan 0.000 0.455 418 W N 8.438 129.862 121.300 0.206 0.000 2.433 418 W HA 0.571 5.231 4.660 0.000 0.000 0.315 418 W C -2.167 174.341 176.519 -0.020 0.000 1.087 418 W CA -0.876 56.529 57.345 0.101 0.000 1.205 418 W CB 1.713 31.162 29.460 -0.018 0.000 1.288 418 W HN 0.284 nan 8.180 nan 0.000 0.504 419 L N 6.688 127.526 121.223 -0.642 0.000 2.409 419 L HA 0.427 4.767 4.340 0.000 0.000 0.272 419 L C -1.172 175.265 176.870 -0.721 0.000 0.980 419 L CA -0.305 54.261 54.840 -0.457 0.000 0.826 419 L CB 1.618 43.567 42.059 -0.183 0.000 1.268 419 L HN 0.567 nan 8.230 nan 0.000 0.407 420 D N 3.933 124.086 120.400 -0.411 0.000 2.523 420 D HA 0.898 5.539 4.640 0.000 0.000 0.236 420 D C -1.264 174.997 176.300 -0.065 0.000 1.094 420 D CA -0.407 53.444 54.000 -0.249 0.000 0.942 420 D CB 2.091 42.890 40.800 -0.002 0.000 1.447 420 D HN 0.776 nan 8.370 nan 0.000 0.479 421 A N -0.837 121.957 122.820 -0.043 0.000 2.587 421 A HA 0.761 5.081 4.320 0.000 0.000 0.293 421 A C 0.560 178.132 177.584 -0.019 0.000 1.087 421 A CA -0.416 51.610 52.037 -0.018 0.000 0.692 421 A CB 1.128 20.126 19.000 -0.004 0.000 1.291 421 A HN 1.718 nan 8.150 nan 0.000 0.407 422 G N 0.068 108.862 108.800 -0.009 0.000 2.160 422 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 422 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 422 G C 0.813 175.733 174.900 0.033 0.000 1.008 422 G CA 0.583 45.696 45.100 0.021 0.000 0.724 422 G HN 1.405 nan 8.290 nan 0.000 0.514 423 I N -0.499 120.038 120.570 -0.055 0.000 2.361 423 I HA 0.009 4.179 4.170 0.000 0.000 0.251 423 I C 1.152 177.220 176.117 -0.081 0.000 1.133 423 I CA 0.936 62.199 61.300 -0.062 0.000 1.413 423 I CB 0.098 38.043 38.000 -0.090 0.000 1.073 423 I HN 0.446 nan 8.210 nan 0.000 0.424 424 H N -0.554 118.578 119.070 0.103 0.000 2.556 424 H HA 0.357 4.913 4.556 0.000 0.000 0.310 424 H C 1.118 176.552 175.328 0.176 0.000 1.057 424 H CA -0.097 56.028 56.048 0.128 0.000 1.264 424 H CB 1.644 31.483 29.762 0.129 0.000 1.404 424 H HN 0.190 nan 8.280 nan 0.000 0.462 425 A N 4.217 127.254 122.820 0.361 0.000 1.873 425 A HA -0.261 4.059 4.320 0.000 0.000 0.218 425 A C 2.218 180.120 177.584 0.530 0.000 1.193 425 A CA 1.889 54.205 52.037 0.465 0.000 0.629 425 A CB -0.394 18.923 19.000 0.529 0.000 0.826 425 A HN 0.893 nan 8.150 nan 0.000 0.447 426 R N 0.396 121.055 120.500 0.265 0.000 2.328 426 R HA -0.021 4.320 4.340 0.000 0.000 0.207 426 R C -0.294 176.057 176.300 0.086 0.000 1.056 426 R CA 1.028 57.155 56.100 0.044 0.000 1.016 426 R CB -0.418 29.689 30.300 -0.322 0.000 0.872 426 R HN 0.576 nan 8.270 nan 0.000 0.471 427 E N 1.080 121.458 120.200 0.296 0.000 2.110 427 E HA -0.021 4.329 4.350 0.000 0.000 0.300 427 E C -0.290 176.607 176.600 0.494 0.000 1.278 427 E CA -0.513 56.129 56.400 0.403 0.000 1.365 427 E CB 0.022 29.964 29.700 0.403 0.000 1.283 427 E HN 0.356 nan 8.360 nan 0.000 0.490 428 W N 0.535 121.935 121.300 0.167 0.000 2.392 428 W HA -0.152 4.509 4.660 0.000 0.000 0.279 428 W C 1.983 178.668 176.519 0.277 0.000 1.225 428 W CA 0.097 57.523 57.345 0.134 0.000 1.233 428 W CB -0.773 28.508 29.460 -0.297 0.000 1.122 428 W HN 0.270 nan 8.180 nan 0.000 0.561 429 V N 1.185 121.421 119.914 0.536 0.000 2.720 429 V HA -0.274 3.847 4.120 0.000 0.000 0.256 429 V C 2.407 178.702 176.094 0.336 0.000 1.082 429 V CA 2.728 65.316 62.300 0.480 0.000 1.101 429 V CB -0.738 31.312 31.823 0.379 0.000 0.693 429 V HN 0.345 nan 8.190 nan 0.000 0.479 430 T N -2.106 112.627 114.554 0.298 0.000 2.701 430 T HA -0.268 4.082 4.350 0.000 0.000 0.263 430 T C 1.765 176.557 174.700 0.152 0.000 1.040 430 T CA 1.708 63.929 62.100 0.202 0.000 1.147 430 T CB -0.463 68.507 68.868 0.170 0.000 0.865 430 T HN 0.483 nan 8.240 nan 0.000 0.426 431 Q N 1.650 121.528 119.800 0.129 0.000 2.084 431 Q HA 0.215 4.555 4.340 0.000 0.000 0.202 431 Q C 2.729 178.810 176.000 0.136 0.000 0.978 431 Q CA 1.742 57.564 55.803 0.032 0.000 0.844 431 Q CB -0.856 27.765 28.738 -0.195 0.000 0.898 431 Q HN 0.741 nan 8.270 nan 0.000 0.426 432 A N -0.027 122.941 122.820 0.246 0.000 1.902 432 A HA -0.203 4.117 4.320 0.000 0.000 0.217 432 A C 2.254 180.004 177.584 0.277 0.000 1.181 432 A CA 1.942 54.159 52.037 0.300 0.000 0.623 432 A CB -0.989 18.206 19.000 0.326 0.000 0.818 432 A HN 0.381 nan 8.150 nan 0.000 0.443 433 T N 0.230 114.911 114.554 0.211 0.000 2.746 433 T HA -0.006 4.344 4.350 0.000 0.000 0.267 433 T C 2.216 177.036 174.700 0.200 0.000 1.039 433 T CA 1.515 63.717 62.100 0.169 0.000 1.142 433 T CB -0.428 68.501 68.868 0.101 0.000 0.866 433 T HN 0.599 nan 8.240 nan 0.000 0.444 434 A N 1.157 124.063 122.820 0.143 0.000 1.902 434 A HA -0.021 4.300 4.320 0.000 0.000 0.217 434 A C 2.214 179.873 177.584 0.126 0.000 1.181 434 A CA 1.197 53.291 52.037 0.095 0.000 0.623 434 A CB -0.768 18.252 19.000 0.033 0.000 0.818 434 A HN 0.385 nan 8.150 nan 0.000 0.443 435 L N -1.822 119.516 121.223 0.193 0.000 2.056 435 L HA -0.066 4.274 4.340 0.000 0.000 0.207 435 L C 2.134 179.198 176.870 0.322 0.000 1.078 435 L CA 1.968 56.956 54.840 0.245 0.000 0.749 435 L CB -0.796 41.450 42.059 0.311 0.000 0.901 435 L HN 0.685 nan 8.230 nan 0.000 0.433 436 W N -0.264 121.119 121.300 0.139 0.000 2.388 436 W HA -0.182 4.478 4.660 0.000 0.000 0.294 436 W C 2.171 178.493 176.519 -0.328 0.000 1.212 436 W CA 1.814 59.057 57.345 -0.170 0.000 1.271 436 W CB -0.167 29.240 29.460 -0.089 0.000 1.126 436 W HN 0.031 nan 8.180 nan 0.000 0.535 437 T N 0.762 115.384 114.554 0.113 0.000 2.746 437 T HA -0.216 4.134 4.350 0.000 0.000 0.267 437 T C 1.976 176.409 174.700 -0.445 0.000 1.039 437 T CA 1.913 63.895 62.100 -0.197 0.000 1.142 437 T CB -0.861 68.016 68.868 0.016 0.000 0.866 437 T HN 0.272 nan 8.240 nan 0.000 0.444 438 A N 1.905 124.597 122.820 -0.213 0.000 1.883 438 A HA -0.201 4.119 4.320 0.000 0.000 0.217 438 A C 2.160 179.600 177.584 -0.240 0.000 1.186 438 A CA 2.220 54.207 52.037 -0.082 0.000 0.624 438 A CB -0.943 18.129 19.000 0.120 0.000 0.822 438 A HN 0.543 nan 8.150 nan 0.000 0.444 439 N N -0.723 117.743 118.700 -0.389 0.000 2.142 439 N HA -0.179 4.561 4.740 0.000 0.000 0.186 439 N C 1.694 176.762 175.510 -0.737 0.000 1.023 439 N CA 1.765 54.499 53.050 -0.526 0.000 0.852 439 N CB -0.170 37.852 38.487 -0.776 0.000 0.998 439 N HN 0.306 nan 8.380 nan 0.000 0.424 440 K N 0.648 120.395 120.400 -1.089 0.000 2.097 440 K HA 0.041 4.361 4.320 0.000 0.000 0.206 440 K C 1.712 177.806 176.600 -0.842 0.000 1.049 440 K CA 1.113 56.688 56.287 -1.187 0.000 0.933 440 K CB -0.403 31.003 32.500 -1.823 0.000 0.717 440 K HN 0.307 nan 8.250 nan 0.000 0.442 441 I N 0.358 120.462 120.570 -0.777 0.000 2.202 441 I HA -0.257 3.914 4.170 0.000 0.000 0.242 441 I C 2.085 177.994 176.117 -0.346 0.000 1.091 441 I CA 1.315 62.283 61.300 -0.554 0.000 1.368 441 I CB -0.394 37.122 38.000 -0.807 0.000 1.058 441 I HN 0.057 nan 8.210 nan 0.000 0.410 442 V N -2.646 117.053 119.914 -0.358 0.000 2.515 442 V HA -0.165 3.955 4.120 0.000 0.000 0.250 442 V C 2.251 178.149 176.094 -0.326 0.000 1.058 442 V CA 1.970 64.026 62.300 -0.406 0.000 1.064 442 V CB -0.753 30.588 31.823 -0.804 0.000 0.675 442 V HN 0.287 nan 8.190 nan 0.000 0.461 443 S N 0.584 116.104 115.700 -0.301 0.000 2.414 443 S HA -0.079 4.391 4.470 0.000 0.000 0.227 443 S C 1.517 176.033 174.600 -0.140 0.000 1.022 443 S CA 1.496 59.578 58.200 -0.196 0.000 0.958 443 S CB -0.317 62.723 63.200 -0.266 0.000 0.797 443 S HN 0.679 nan 8.310 nan 0.000 0.493 444 D N -0.417 119.885 120.400 -0.163 0.000 2.367 444 D HA 0.144 4.784 4.640 0.000 0.000 0.207 444 D C 0.067 176.344 176.300 -0.039 0.000 1.034 444 D CA -0.096 53.848 54.000 -0.093 0.000 0.861 444 D CB -0.055 40.692 40.800 -0.089 0.000 0.943 444 D HN 0.370 nan 8.370 nan 0.000 0.515 445 Y N 0.980 121.213 120.300 -0.112 0.000 2.632 445 Y HA 0.276 4.826 4.550 0.000 0.000 0.329 445 Y C 1.600 177.477 175.900 -0.039 0.000 1.174 445 Y CA 1.192 59.252 58.100 -0.068 0.000 1.469 445 Y CB 0.344 38.760 38.460 -0.074 0.000 1.242 445 Y HN 0.192 nan 8.280 nan 0.000 0.540 446 G N 4.349 112.639 108.800 -0.849 0.000 2.241 446 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 446 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 446 G C 1.016 175.757 174.900 -0.264 0.000 0.998 446 G CA 0.618 45.368 45.100 -0.584 0.000 0.621 446 G HN 0.623 nan 8.290 nan 0.000 0.519 447 K N -0.194 120.097 120.400 -0.183 0.000 2.266 447 K HA 0.203 4.523 4.320 0.000 0.000 0.209 447 K C 0.489 177.040 176.600 -0.081 0.000 1.065 447 K CA 0.242 56.468 56.287 -0.102 0.000 0.946 447 K CB 0.196 32.656 32.500 -0.068 0.000 1.069 447 K HN 0.237 nan 8.250 nan 0.000 0.472 448 D N 2.336 122.698 120.400 -0.063 0.000 2.371 448 D HA 0.039 4.680 4.640 0.000 0.000 0.256 448 D C -1.961 174.310 176.300 -0.048 0.000 1.193 448 D CA -2.023 51.962 54.000 -0.026 0.000 0.881 448 D CB 1.396 42.213 40.800 0.028 0.000 1.143 448 D HN -0.146 nan 8.370 nan 0.000 0.473 449 P HA -0.093 nan 4.420 nan 0.000 0.218 449 P C 1.106 178.387 177.300 -0.031 0.000 1.149 449 P CA 0.788 63.859 63.100 -0.048 0.000 0.817 449 P CB 0.255 31.932 31.700 -0.038 0.000 0.785 450 S N -0.369 115.321 115.700 -0.016 0.000 2.345 450 S HA -0.133 4.337 4.470 0.000 0.000 0.220 450 S C 1.864 176.472 174.600 0.014 0.000 1.031 450 S CA 0.934 59.126 58.200 -0.013 0.000 0.996 450 S CB -1.126 62.056 63.200 -0.031 0.000 0.882 450 S HN 0.051 nan 8.310 nan 0.000 0.445 451 I N 2.073 122.677 120.570 0.056 0.000 2.286 451 I HA -0.164 4.007 4.170 0.000 0.000 0.248 451 I C 2.164 178.356 176.117 0.124 0.000 1.115 451 I CA 1.431 62.799 61.300 0.113 0.000 1.392 451 I CB -0.851 37.266 38.000 0.196 0.000 1.065 451 I HN 0.222 nan 8.210 nan 0.000 0.418 452 T N -0.238 114.340 114.554 0.040 0.000 2.746 452 T HA -0.172 4.178 4.350 0.000 0.000 0.267 452 T C 2.012 176.759 174.700 0.079 0.000 1.039 452 T CA 1.853 63.949 62.100 -0.006 0.000 1.142 452 T CB -0.518 68.210 68.868 -0.234 0.000 0.866 452 T HN 0.600 nan 8.240 nan 0.000 0.444 453 S N 1.011 116.731 115.700 0.033 0.000 2.436 453 S HA 0.079 4.549 4.470 0.000 0.000 0.228 453 S C 2.082 176.711 174.600 0.049 0.000 1.014 453 S CA 0.269 58.489 58.200 0.033 0.000 0.950 453 S CB -0.684 62.518 63.200 0.003 0.000 0.784 453 S HN 0.465 nan 8.310 nan 0.000 0.504 454 I N 1.392 121.993 120.570 0.053 0.000 2.163 454 I HA -0.145 4.025 4.170 0.000 0.000 0.243 454 I C 2.312 178.476 176.117 0.078 0.000 1.085 454 I CA 1.388 62.720 61.300 0.054 0.000 1.347 454 I CB -0.333 37.692 38.000 0.043 0.000 1.044 454 I HN 0.278 nan 8.210 nan 0.000 0.408 455 L N 0.140 121.431 121.223 0.113 0.000 2.376 455 L HA -0.175 4.165 4.340 0.000 0.000 0.219 455 L C 1.955 178.890 176.870 0.109 0.000 1.133 455 L CA 0.713 55.618 54.840 0.108 0.000 0.816 455 L CB -0.435 41.693 42.059 0.116 0.000 0.933 455 L HN 0.262 nan 8.230 nan 0.000 0.449 456 D N 0.128 120.600 120.400 0.119 0.000 2.144 456 D HA -0.144 4.497 4.640 0.000 0.000 0.200 456 D C 2.117 178.458 176.300 0.068 0.000 0.978 456 D CA 1.333 55.388 54.000 0.091 0.000 0.833 456 D CB 0.295 41.141 40.800 0.076 0.000 0.961 456 D HN 0.234 nan 8.370 nan 0.000 0.470 457 A N -0.822 122.036 122.820 0.064 0.000 1.975 457 A HA 0.287 4.607 4.320 0.000 0.000 0.215 457 A C 0.751 178.382 177.584 0.077 0.000 1.170 457 A CA 0.512 52.585 52.037 0.060 0.000 0.656 457 A CB 0.079 19.108 19.000 0.048 0.000 0.821 457 A HN 0.257 nan 8.150 nan 0.000 0.449 458 L N -0.661 120.614 121.223 0.088 0.000 2.376 458 L HA 0.449 4.789 4.340 0.000 0.000 0.258 458 L C -1.519 175.415 176.870 0.107 0.000 1.013 458 L CA -0.968 53.941 54.840 0.115 0.000 0.822 458 L CB 2.028 44.163 42.059 0.126 0.000 1.388 458 L HN -0.051 nan 8.230 nan 0.000 0.413 459 D N 1.244 121.728 120.400 0.139 0.000 2.193 459 D HA 0.606 5.246 4.640 0.000 0.000 0.249 459 D C -0.649 175.706 176.300 0.093 0.000 1.034 459 D CA 0.028 54.074 54.000 0.076 0.000 0.902 459 D CB 2.108 42.950 40.800 0.071 0.000 1.182 459 D HN 0.213 nan 8.370 nan 0.000 0.436 460 I N 1.489 122.063 120.570 0.008 0.000 2.433 460 I HA 0.316 4.487 4.170 0.000 0.000 0.292 460 I C -0.693 175.418 176.117 -0.009 0.000 1.001 460 I CA -0.727 60.626 61.300 0.088 0.000 1.119 460 I CB 1.123 39.156 38.000 0.055 0.000 1.289 460 I HN 0.075 nan 8.210 nan 0.000 0.438 461 F N 6.651 126.687 119.950 0.144 0.000 2.444 461 F HA 0.518 5.045 4.527 0.000 0.000 0.342 461 F C -0.336 175.334 175.800 -0.217 0.000 1.121 461 F CA -0.647 57.379 58.000 0.044 0.000 0.997 461 F CB 1.653 40.764 39.000 0.185 0.000 1.130 461 F HN 0.191 nan 8.300 nan 0.000 0.454 462 L N 6.068 127.252 121.223 -0.066 0.000 2.404 462 L HA 0.525 4.866 4.340 0.000 0.000 0.272 462 L C -1.877 174.834 176.870 -0.265 0.000 0.980 462 L CA -0.982 53.744 54.840 -0.190 0.000 0.836 462 L CB 1.715 43.813 42.059 0.065 0.000 1.238 462 L HN 0.578 nan 8.230 nan 0.000 0.408 463 L N 8.727 129.693 121.223 -0.429 0.000 2.297 463 L HA 0.526 4.866 4.340 0.000 0.000 0.277 463 L C -2.034 174.742 176.870 -0.156 0.000 1.040 463 L CA -1.689 52.989 54.840 -0.269 0.000 0.867 463 L CB 1.152 43.048 42.059 -0.272 0.000 1.244 463 L HN 0.343 nan 8.230 nan 0.000 0.433 464 P HA -0.052 nan 4.420 nan 0.000 0.217 464 P C -0.256 176.991 177.300 -0.088 0.000 1.151 464 P CA 0.892 63.949 63.100 -0.072 0.000 0.828 464 P CB 0.226 31.897 31.700 -0.048 0.000 0.788 465 V N -0.055 119.808 119.914 -0.084 0.000 2.327 465 V HA 0.137 4.257 4.120 0.000 0.000 0.272 465 V C 0.986 177.076 176.094 -0.007 0.000 1.019 465 V CA -0.065 62.175 62.300 -0.100 0.000 0.814 465 V CB 0.565 32.295 31.823 -0.155 0.000 1.040 465 V HN -0.056 nan 8.190 nan 0.000 0.440 466 T N 1.490 116.063 114.554 0.031 0.000 2.951 466 T HA -0.043 4.307 4.350 0.000 0.000 0.268 466 T C 1.069 175.841 174.700 0.120 0.000 1.073 466 T CA 1.241 63.403 62.100 0.103 0.000 1.134 466 T CB -0.141 68.815 68.868 0.147 0.000 0.884 466 T HN 0.508 nan 8.240 nan 0.000 0.479 467 N N 1.281 120.055 118.700 0.123 0.000 2.841 467 N HA 0.212 4.952 4.740 0.000 0.000 0.257 467 N C -2.083 173.552 175.510 0.207 0.000 1.396 467 N CA -2.341 50.813 53.050 0.173 0.000 0.823 467 N CB 1.377 39.988 38.487 0.206 0.000 1.162 467 N HN -0.005 nan 8.380 nan 0.000 0.503 468 P HA -0.047 nan 4.420 nan 0.000 0.217 468 P C 0.322 177.764 177.300 0.236 0.000 1.151 468 P CA 1.016 64.234 63.100 0.196 0.000 0.828 468 P CB 0.665 32.444 31.700 0.132 0.000 0.788 469 D N 0.259 120.786 120.400 0.212 0.000 2.097 469 D HA -0.096 4.544 4.640 0.000 0.000 0.195 469 D C 2.402 178.851 176.300 0.249 0.000 0.989 469 D CA 1.744 55.866 54.000 0.203 0.000 0.827 469 D CB -1.224 39.690 40.800 0.189 0.000 0.966 469 D HN 0.188 nan 8.370 nan 0.000 0.456 470 G N -0.368 108.624 108.800 0.320 0.000 2.418 470 G HA2 -0.310 3.651 3.960 0.000 0.000 0.217 470 G HA3 -0.310 3.651 3.960 0.000 0.000 0.217 470 G C 1.627 176.821 174.900 0.491 0.000 1.158 470 G CA 0.652 46.039 45.100 0.479 0.000 0.771 470 G HN 0.321 nan 8.290 nan 0.000 0.545 471 Y N 0.928 121.395 120.300 0.277 0.000 2.128 471 Y HA -0.189 4.361 4.550 0.001 0.000 0.284 471 Y C 2.928 178.932 175.900 0.172 0.000 1.154 471 Y CA 1.723 59.949 58.100 0.211 0.000 1.149 471 Y CB -0.094 38.426 38.460 0.099 0.000 0.976 471 Y HN 0.054 nan 8.280 nan 0.000 0.505 472 V N -0.194 119.802 119.914 0.137 0.000 2.343 472 V HA -0.311 3.810 4.120 0.000 0.000 0.247 472 V C 2.066 178.193 176.094 0.055 0.000 1.051 472 V CA 2.034 64.351 62.300 0.029 0.000 1.036 472 V CB -0.991 30.889 31.823 0.095 0.000 0.654 472 V HN 0.494 nan 8.190 nan 0.000 0.451 473 F N 1.974 121.916 119.950 -0.013 0.000 2.134 473 F HA -0.224 4.303 4.527 0.000 0.000 0.299 473 F C 2.746 178.545 175.800 -0.002 0.000 1.097 473 F CA 1.736 59.691 58.000 -0.075 0.000 1.264 473 F CB -0.397 38.457 39.000 -0.243 0.000 1.001 473 F HN 0.258 nan 8.300 nan 0.000 0.479 474 S N -0.699 115.121 115.700 0.200 0.000 2.447 474 S HA -0.188 4.282 4.470 0.000 0.000 0.233 474 S C 1.729 176.448 174.600 0.198 0.000 1.006 474 S CA 1.073 59.411 58.200 0.229 0.000 0.957 474 S CB -0.570 62.916 63.200 0.477 0.000 0.773 474 S HN 0.619 nan 8.310 nan 0.000 0.507 475 Q N 0.588 120.419 119.800 0.051 0.000 2.398 475 Q HA 0.029 4.369 4.340 0.000 0.000 0.204 475 Q C 2.028 178.008 176.000 -0.033 0.000 0.932 475 Q CA 1.489 57.304 55.803 0.021 0.000 0.916 475 Q CB 0.113 28.681 28.738 -0.283 0.000 1.024 475 Q HN 0.942 nan 8.270 nan 0.000 0.504 476 T N -2.961 111.522 114.554 -0.118 0.000 3.026 476 T HA 0.185 4.536 4.350 0.000 0.000 0.245 476 T C 1.706 176.266 174.700 -0.234 0.000 1.004 476 T CA -0.106 61.907 62.100 -0.145 0.000 1.069 476 T CB 0.378 69.170 68.868 -0.126 0.000 1.005 476 T HN -0.130 nan 8.240 nan 0.000 0.472 477 K N 1.225 121.354 120.400 -0.451 0.000 2.362 477 K HA 0.347 4.667 4.320 0.000 0.000 0.203 477 K C 0.253 176.579 176.600 -0.456 0.000 1.198 477 K CA 0.274 56.225 56.287 -0.561 0.000 0.908 477 K CB 0.190 32.059 32.500 -1.053 0.000 1.236 477 K HN 0.446 nan 8.250 nan 0.000 0.487 478 N N 1.024 119.411 118.700 -0.522 0.000 2.549 478 N HA 0.116 4.856 4.740 0.000 0.000 0.281 478 N C 0.266 175.769 175.510 -0.011 0.000 1.084 478 N CA -0.085 52.868 53.050 -0.161 0.000 0.862 478 N CB 1.227 39.742 38.487 0.046 0.000 1.333 478 N HN -0.224 nan 8.380 nan 0.000 0.523 479 R N 3.082 123.560 120.500 -0.037 0.000 2.237 479 R HA 0.145 4.485 4.340 0.000 0.000 0.219 479 R C 0.845 177.088 176.300 -0.096 0.000 1.080 479 R CA 1.479 57.519 56.100 -0.101 0.000 0.995 479 R CB 0.087 30.267 30.300 -0.199 0.000 0.875 479 R HN 0.646 nan 8.270 nan 0.000 0.462 480 M N -0.504 119.101 119.600 0.009 0.000 2.453 480 M HA 0.093 4.573 4.480 0.000 0.000 0.239 480 M C -0.427 175.911 176.300 0.062 0.000 1.151 480 M CA -0.364 54.924 55.300 -0.020 0.000 0.989 480 M CB -0.587 32.020 32.600 0.012 0.000 1.548 480 M HN 0.181 nan 8.290 nan 0.000 0.479 481 W N 1.968 123.293 121.300 0.042 0.000 2.210 481 W HA 0.003 4.663 4.660 0.000 0.000 0.330 481 W C 1.010 177.571 176.519 0.071 0.000 1.334 481 W CA 0.578 58.003 57.345 0.133 0.000 1.227 481 W CB 0.746 30.427 29.460 0.368 0.000 1.178 481 W HN 0.327 nan 8.180 nan 0.000 0.560 482 R N 3.283 123.354 120.500 -0.714 0.000 2.167 482 R HA 0.087 4.428 4.340 0.000 0.000 0.195 482 R C 0.590 176.717 176.300 -0.288 0.000 1.027 482 R CA 0.198 56.047 56.100 -0.420 0.000 1.114 482 R CB 0.142 30.151 30.300 -0.485 0.000 1.075 482 R HN 0.326 nan 8.270 nan 0.000 0.538 483 K N 0.940 120.953 120.400 -0.646 0.000 2.273 483 K HA 0.089 4.409 4.320 0.000 0.000 0.240 483 K C 0.395 177.142 176.600 0.244 0.000 1.056 483 K CA 0.292 56.486 56.287 -0.155 0.000 0.910 483 K CB 0.469 32.812 32.500 -0.263 0.000 1.196 483 K HN 0.191 nan 8.250 nan 0.000 0.509 484 T N -0.963 113.735 114.554 0.241 0.000 2.715 484 T HA 0.165 4.515 4.350 0.000 0.000 0.320 484 T C 0.801 175.673 174.700 0.286 0.000 1.046 484 T CA -0.435 61.811 62.100 0.244 0.000 0.983 484 T CB 0.459 69.393 68.868 0.109 0.000 1.183 484 T HN 0.344 nan 8.240 nan 0.000 0.522 485 R N 0.455 121.000 120.500 0.074 0.000 2.613 485 R HA 0.263 4.603 4.340 0.000 0.000 0.361 485 R C 0.600 176.661 176.300 -0.398 0.000 1.072 485 R CA -0.224 55.815 56.100 -0.101 0.000 1.089 485 R CB -0.266 29.967 30.300 -0.112 0.000 1.343 485 R HN 0.855 nan 8.270 nan 0.000 0.571 486 S N 0.468 115.788 115.700 -0.634 0.000 2.584 486 S HA 0.265 4.735 4.470 0.000 0.000 0.270 486 S C 0.343 174.501 174.600 -0.736 0.000 1.346 486 S CA -0.393 56.926 58.200 -1.469 0.000 1.018 486 S CB 1.619 64.281 63.200 -0.896 0.000 0.899 486 S HN -0.118 nan 8.310 nan 0.000 0.542 487 K N 1.423 121.449 120.400 -0.624 0.000 2.143 487 K HA 0.375 4.695 4.320 0.000 0.000 0.272 487 K C -0.638 175.929 176.600 -0.056 0.000 1.001 487 K CA -0.593 55.609 56.287 -0.142 0.000 0.915 487 K CB 1.529 34.063 32.500 0.056 0.000 1.047 487 K HN 0.572 nan 8.250 nan 0.000 0.458 488 V N 2.362 122.262 119.914 -0.023 0.000 2.508 488 V HA -0.010 4.110 4.120 0.000 0.000 0.281 488 V C 1.219 177.328 176.094 0.026 0.000 1.041 488 V CA -0.183 62.122 62.300 0.010 0.000 1.016 488 V CB 0.908 32.711 31.823 -0.035 0.000 0.984 488 V HN 0.737 nan 8.190 nan 0.000 0.478 489 S N 2.360 118.092 115.700 0.054 0.000 2.653 489 S HA 0.085 4.555 4.470 0.000 0.000 0.233 489 S C 1.233 175.856 174.600 0.039 0.000 0.970 489 S CA 0.554 58.787 58.200 0.055 0.000 0.947 489 S CB -0.246 62.998 63.200 0.073 0.000 0.771 489 S HN 0.944 nan 8.310 nan 0.000 0.538 490 A N 2.030 124.862 122.820 0.020 0.000 3.720 490 A HA 0.653 4.973 4.320 0.000 0.000 0.157 490 A C 1.181 178.769 177.584 0.007 0.000 1.736 490 A CA 0.256 52.298 52.037 0.009 0.000 1.289 490 A CB -0.722 18.268 19.000 -0.015 0.000 1.598 490 A HN 0.510 nan 8.150 nan 0.000 0.692 491 G N -0.422 108.372 108.800 -0.009 0.000 4.740 491 G HA2 0.470 4.430 3.960 0.000 0.000 0.290 491 G HA3 0.470 4.430 3.960 0.000 0.000 0.290 491 G C -0.415 174.468 174.900 -0.027 0.000 1.333 491 G CA 0.745 45.838 45.100 -0.012 0.000 0.923 491 G HN 0.692 nan 8.290 nan 0.000 0.559 492 S N 0.004 115.688 115.700 -0.027 0.000 2.648 492 S HA 0.592 5.062 4.470 0.000 0.000 0.305 492 S C 1.048 175.628 174.600 -0.034 0.000 1.094 492 S CA -0.785 57.387 58.200 -0.047 0.000 0.983 492 S CB 1.266 64.411 63.200 -0.092 0.000 1.101 492 S HN 0.214 nan 8.310 nan 0.000 0.514 493 L N 1.199 122.401 121.223 -0.034 0.000 2.592 493 L HA 0.332 4.673 4.340 0.000 0.000 0.227 493 L C 0.124 176.983 176.870 -0.018 0.000 1.127 493 L CA -0.185 54.642 54.840 -0.020 0.000 0.884 493 L CB -0.035 42.016 42.059 -0.014 0.000 1.065 493 L HN 0.416 nan 8.230 nan 0.000 0.457 494 c N 0.037 118.617 118.600 -0.034 0.000 2.365 494 c HA 0.632 5.203 4.570 0.000 0.000 0.349 494 c C 0.508 174.593 174.090 -0.008 0.000 1.191 494 c CA -0.696 55.625 56.329 -0.014 0.000 2.114 494 c CB 2.282 44.767 42.510 -0.043 0.000 2.367 494 c HN -0.031 nan 8.230 nan 0.000 0.530 495 V N 1.919 121.867 119.914 0.057 0.000 2.581 495 V HA 0.908 5.029 4.120 0.000 0.000 0.303 495 V C 0.416 176.620 176.094 0.184 0.000 1.041 495 V CA 0.577 62.903 62.300 0.043 0.000 0.907 495 V CB 1.133 32.911 31.823 -0.075 0.000 0.994 495 V HN 1.445 nan 8.190 nan 0.000 0.442 496 G N 2.806 111.666 108.800 0.101 0.000 2.721 496 G HA2 0.052 4.013 3.960 0.000 0.000 0.686 496 G HA3 0.052 4.013 3.960 0.000 0.000 0.686 496 G C -1.202 173.810 174.900 0.186 0.000 1.236 496 G CA -0.426 44.773 45.100 0.165 0.000 0.786 496 G HN 0.880 nan 8.290 nan 0.000 0.616 497 V N 1.944 121.947 119.914 0.147 0.000 2.715 497 V HA 0.564 4.684 4.120 0.000 0.000 0.310 497 V C 0.048 176.197 176.094 0.091 0.000 1.054 497 V CA -0.540 61.843 62.300 0.138 0.000 0.928 497 V CB 1.937 33.778 31.823 0.030 0.000 1.007 497 V HN 0.949 nan 8.190 nan 0.000 0.437 498 D N 5.822 126.269 120.400 0.077 0.000 2.338 498 D HA 0.182 4.823 4.640 0.000 0.000 0.255 498 D C -1.430 174.996 176.300 0.211 0.000 1.237 498 D CA -1.852 52.239 54.000 0.151 0.000 0.883 498 D CB 1.849 42.721 40.800 0.119 0.000 1.087 498 D HN 0.236 nan 8.370 nan 0.000 0.485 499 P HA -0.071 nan 4.420 nan 0.000 0.233 499 P C 0.519 178.057 177.300 0.397 0.000 1.167 499 P CA 0.471 63.704 63.100 0.222 0.000 0.770 499 P CB 0.370 32.179 31.700 0.181 0.000 0.837 500 N N 0.043 119.003 118.700 0.433 0.000 2.279 500 N HA 0.043 4.783 4.740 0.000 0.000 0.226 500 N C 0.784 176.550 175.510 0.426 0.000 1.126 500 N CA -0.002 53.338 53.050 0.483 0.000 0.846 500 N CB -0.140 38.599 38.487 0.419 0.000 1.050 500 N HN -0.189 nan 8.380 nan 0.000 0.502 501 R N -0.721 120.001 120.500 0.370 0.000 2.572 501 R HA 0.236 4.576 4.340 0.000 0.000 0.370 501 R C 0.251 176.732 176.300 0.303 0.000 1.005 501 R CA -0.084 56.178 56.100 0.269 0.000 1.146 501 R CB -0.397 29.988 30.300 0.143 0.000 1.390 501 R HN 0.257 nan 8.270 nan 0.000 0.553 502 N N -0.257 118.660 118.700 0.362 0.000 2.203 502 N HA 0.038 4.779 4.740 0.000 0.000 0.207 502 N C -0.719 174.848 175.510 0.095 0.000 1.130 502 N CA -0.140 53.059 53.050 0.247 0.000 0.861 502 N CB 0.497 38.983 38.487 -0.001 0.000 1.005 502 N HN -0.016 nan 8.380 nan 0.000 0.507 503 W N 0.735 122.105 121.300 0.117 0.000 2.359 503 W HA 0.262 4.922 4.660 0.000 0.000 0.344 503 W C 0.527 177.081 176.519 0.059 0.000 1.170 503 W CA -0.621 56.710 57.345 -0.024 0.000 1.296 503 W CB 0.386 29.842 29.460 -0.007 0.000 1.197 503 W HN -0.088 nan 8.180 nan 0.000 0.618 504 D N 1.912 122.414 120.400 0.171 0.000 2.608 504 D HA 0.366 5.006 4.640 0.000 0.000 0.224 504 D C -0.874 175.602 176.300 0.293 0.000 1.123 504 D CA 0.274 54.376 54.000 0.170 0.000 1.030 504 D CB -0.502 40.360 40.800 0.103 0.000 1.093 504 D HN 0.374 nan 8.370 nan 0.000 0.497 505 A N 1.052 123.990 122.820 0.197 0.000 2.684 505 A HA 0.558 4.878 4.320 0.000 0.000 0.289 505 A C 0.858 178.238 177.584 -0.339 0.000 1.139 505 A CA -0.249 51.766 52.037 -0.036 0.000 0.793 505 A CB 0.515 19.609 19.000 0.157 0.000 1.334 505 A HN 0.401 nan 8.150 nan 0.000 0.408 506 G N 0.975 109.468 108.800 -0.511 0.000 2.249 506 G HA2 -0.218 3.742 3.960 0.000 0.000 0.273 506 G HA3 -0.218 3.742 3.960 0.000 0.000 0.273 506 G C 0.134 174.974 174.900 -0.099 0.000 1.036 506 G CA 0.444 45.303 45.100 -0.402 0.000 0.824 506 G HN 1.751 nan 8.290 nan 0.000 0.504 507 F N 0.678 120.542 119.950 -0.143 0.000 2.623 507 F HA 0.349 4.877 4.527 0.000 0.000 0.383 507 F C 1.587 177.281 175.800 -0.176 0.000 1.077 507 F CA 1.700 59.623 58.000 -0.129 0.000 1.268 507 F CB 0.424 39.343 39.000 -0.135 0.000 1.053 507 F HN 1.134 nan 8.300 nan 0.000 0.571 508 G N 3.413 111.620 108.800 -0.988 0.000 2.176 508 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 508 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 508 G C 0.590 175.342 174.900 -0.246 0.000 0.979 508 G CA 0.107 44.747 45.100 -0.766 0.000 0.641 508 G HN 1.285 nan 8.290 nan 0.000 0.530 509 G N 0.310 109.021 108.800 -0.149 0.000 2.516 509 G HA2 0.584 4.544 3.960 0.000 0.000 0.276 509 G HA3 0.584 4.544 3.960 0.000 0.000 0.276 509 G C -1.948 172.947 174.900 -0.008 0.000 1.390 509 G CA -0.500 44.577 45.100 -0.039 0.000 1.050 509 G HN 0.251 nan 8.290 nan 0.000 0.519 510 P HA 0.198 nan 4.420 nan 0.000 0.265 510 P C 0.761 178.071 177.300 0.016 0.000 1.187 510 P CA 1.602 64.711 63.100 0.016 0.000 0.766 510 P CB 0.774 32.490 31.700 0.026 0.000 0.820 511 G N 0.897 109.689 108.800 -0.014 0.000 2.176 511 G HA2 -0.036 3.924 3.960 0.000 0.000 0.253 511 G HA3 -0.036 3.924 3.960 0.000 0.000 0.253 511 G C 0.162 175.036 174.900 -0.044 0.000 0.979 511 G CA -0.016 45.054 45.100 -0.050 0.000 0.641 511 G HN 0.882 nan 8.290 nan 0.000 0.530 512 A N -0.695 122.116 122.820 -0.015 0.000 2.386 512 A HA 0.915 5.236 4.320 0.000 0.000 0.311 512 A C -0.054 177.532 177.584 0.003 0.000 1.068 512 A CA 0.576 52.615 52.037 0.003 0.000 0.743 512 A CB 1.864 20.879 19.000 0.026 0.000 1.258 512 A HN 1.479 nan 8.150 nan 0.000 0.429 513 S N 0.152 115.816 115.700 -0.061 0.000 2.578 513 S HA 0.540 5.011 4.470 0.000 0.000 0.301 513 S C 0.647 175.096 174.600 -0.252 0.000 1.091 513 S CA -0.196 57.952 58.200 -0.087 0.000 1.032 513 S CB 1.408 64.574 63.200 -0.057 0.000 1.064 513 S HN 0.688 nan 8.310 nan 0.000 0.508 514 S N 2.427 118.045 115.700 -0.137 0.000 2.556 514 S HA 0.154 4.624 4.470 0.000 0.000 0.216 514 S C 0.309 174.874 174.600 -0.058 0.000 0.970 514 S CA -0.333 57.806 58.200 -0.101 0.000 0.912 514 S CB -0.368 62.879 63.200 0.078 0.000 0.790 514 S HN 0.715 nan 8.310 nan 0.000 0.504 515 N N 2.636 121.270 118.700 -0.110 0.000 2.408 515 N HA 0.232 4.973 4.740 0.000 0.000 0.257 515 N C -2.231 173.010 175.510 -0.449 0.000 1.064 515 N CA -2.160 50.764 53.050 -0.211 0.000 0.952 515 N CB 1.296 39.706 38.487 -0.128 0.000 1.093 515 N HN -0.128 nan 8.380 nan 0.000 0.490 516 P HA -0.022 nan 4.420 nan 0.000 0.222 516 P C 0.615 177.659 177.300 -0.427 0.000 1.147 516 P CA 0.870 63.351 63.100 -1.032 0.000 0.790 516 P CB 0.205 31.462 31.700 -0.738 0.000 0.780 517 c N -1.736 116.714 118.600 -0.251 0.000 2.539 517 c HA 0.152 4.722 4.570 0.000 0.000 0.268 517 c C 1.303 175.334 174.090 -0.099 0.000 1.395 517 c CA 0.285 56.541 56.329 -0.123 0.000 1.757 517 c CB -1.382 41.076 42.510 -0.086 0.000 1.851 517 c HN 0.171 nan 8.230 nan 0.000 0.545 518 S N 1.480 117.114 115.700 -0.111 0.000 2.592 518 S HA 0.068 4.538 4.470 0.000 0.000 0.271 518 S C 0.693 175.242 174.600 -0.085 0.000 1.326 518 S CA -0.242 57.909 58.200 -0.082 0.000 1.024 518 S CB 0.635 63.795 63.200 -0.067 0.000 0.921 518 S HN 0.397 nan 8.310 nan 0.000 0.527 519 D N 1.334 121.665 120.400 -0.115 0.000 2.312 519 D HA -0.036 4.604 4.640 0.000 0.000 0.211 519 D C 1.487 177.714 176.300 -0.121 0.000 0.964 519 D CA 0.880 54.779 54.000 -0.168 0.000 0.877 519 D CB -0.031 40.658 40.800 -0.184 0.000 0.924 519 D HN 0.533 nan 8.370 nan 0.000 0.515 520 S N -0.675 114.982 115.700 -0.072 0.000 2.574 520 S HA 0.029 4.499 4.470 0.000 0.000 0.242 520 S C 0.356 174.956 174.600 -0.000 0.000 0.982 520 S CA -0.777 57.398 58.200 -0.040 0.000 0.977 520 S CB -0.464 62.692 63.200 -0.074 0.000 0.814 520 S HN 0.084 nan 8.310 nan 0.000 0.464 521 Y N 4.481 124.700 120.300 -0.136 0.000 2.810 521 Y HA 0.070 4.620 4.550 0.001 0.000 0.332 521 Y C 1.330 177.163 175.900 -0.112 0.000 1.243 521 Y CA -0.122 57.861 58.100 -0.195 0.000 1.537 521 Y CB 0.300 38.666 38.460 -0.157 0.000 1.265 521 Y HN 0.512 nan 8.280 nan 0.000 0.572 522 H N 3.280 122.039 119.070 -0.519 0.000 2.544 522 H HA 0.425 4.982 4.556 0.001 0.000 0.269 522 H C 1.027 176.016 175.328 -0.564 0.000 0.970 522 H CA -0.247 55.520 56.048 -0.467 0.000 1.219 522 H CB -0.385 29.031 29.762 -0.576 0.000 1.421 522 H HN 0.899 nan 8.280 nan 0.000 0.555 523 G N 0.388 108.382 108.800 -1.343 0.000 2.663 523 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 523 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 523 G C -1.957 172.982 174.900 0.065 0.000 1.288 523 G CA -0.424 44.316 45.100 -0.599 0.000 0.836 523 G HN 0.214 nan 8.290 nan 0.000 0.584 524 P HA 0.091 nan 4.420 nan 0.000 0.222 524 P C 0.808 178.204 177.300 0.160 0.000 1.153 524 P CA 1.879 65.112 63.100 0.221 0.000 0.798 524 P CB 0.112 31.899 31.700 0.146 0.000 0.796 525 S N -2.410 113.294 115.700 0.007 0.000 2.567 525 S HA 0.642 5.112 4.470 0.000 0.000 0.270 525 S C -0.802 173.368 174.600 -0.717 0.000 1.152 525 S CA -0.816 57.168 58.200 -0.361 0.000 0.835 525 S CB 1.101 64.159 63.200 -0.236 0.000 1.115 525 S HN 0.201 nan 8.310 nan 0.000 0.459 526 A N 1.850 123.899 122.820 -1.285 0.000 2.540 526 A HA 0.472 4.792 4.320 0.000 0.000 0.239 526 A C 0.885 178.178 177.584 -0.485 0.000 1.061 526 A CA 0.257 51.726 52.037 -0.947 0.000 0.758 526 A CB -0.936 17.596 19.000 -0.779 0.000 0.991 526 A HN 1.409 nan 8.150 nan 0.000 0.502 527 N N 0.489 118.944 118.700 -0.409 0.000 2.741 527 N HA -0.225 4.515 4.740 0.000 0.000 0.251 527 N C 1.150 176.502 175.510 -0.264 0.000 1.112 527 N CA 1.404 54.222 53.050 -0.387 0.000 0.750 527 N CB -1.873 36.382 38.487 -0.386 0.000 1.119 527 N HN 1.077 nan 8.380 nan 0.000 0.561 528 S N -1.220 114.356 115.700 -0.208 0.000 2.399 528 S HA -0.107 4.363 4.470 0.000 0.000 0.231 528 S C 0.618 175.170 174.600 -0.080 0.000 1.022 528 S CA 0.642 58.772 58.200 -0.117 0.000 0.983 528 S CB 0.213 63.373 63.200 -0.068 0.000 0.803 528 S HN 0.216 nan 8.310 nan 0.000 0.480 529 E N 2.253 122.388 120.200 -0.108 0.000 2.259 529 E HA 0.204 4.555 4.350 0.000 0.000 0.281 529 E C 1.495 178.052 176.600 -0.072 0.000 1.037 529 E CA 0.083 56.446 56.400 -0.060 0.000 0.854 529 E CB 1.526 31.189 29.700 -0.062 0.000 1.051 529 E HN 0.295 nan 8.360 nan 0.000 0.409 530 V N 1.285 121.204 119.914 0.008 0.000 2.568 530 V HA -0.294 3.826 4.120 0.000 0.000 0.253 530 V C 1.453 177.529 176.094 -0.030 0.000 1.072 530 V CA 1.554 63.849 62.300 -0.008 0.000 1.084 530 V CB -0.510 31.339 31.823 0.043 0.000 0.676 530 V HN 0.393 nan 8.190 nan 0.000 0.469 531 E N 0.984 121.181 120.200 -0.005 0.000 2.051 531 E HA -0.107 4.244 4.350 0.000 0.000 0.192 531 E C 2.201 178.755 176.600 -0.077 0.000 0.991 531 E CA 1.705 58.108 56.400 0.004 0.000 0.799 531 E CB -0.618 29.116 29.700 0.057 0.000 0.748 531 E HN 0.523 nan 8.360 nan 0.000 0.449 532 V N 1.060 120.853 119.914 -0.203 0.000 2.307 532 V HA -0.203 3.918 4.120 0.000 0.000 0.245 532 V C 2.301 178.067 176.094 -0.547 0.000 1.045 532 V CA 1.396 63.389 62.300 -0.512 0.000 1.024 532 V CB -0.398 30.967 31.823 -0.763 0.000 0.651 532 V HN 0.168 nan 8.190 nan 0.000 0.449 533 K N 0.336 120.506 120.400 -0.383 0.000 2.103 533 K HA -0.157 4.164 4.320 0.000 0.000 0.207 533 K C 2.381 178.853 176.600 -0.213 0.000 1.048 533 K CA 1.830 57.931 56.287 -0.310 0.000 0.930 533 K CB -0.470 31.907 32.500 -0.204 0.000 0.716 533 K HN 0.478 nan 8.250 nan 0.000 0.444 534 S N 1.059 116.678 115.700 -0.135 0.000 2.370 534 S HA -0.106 4.364 4.470 0.000 0.000 0.226 534 S C 2.046 176.623 174.600 -0.040 0.000 1.033 534 S CA 1.266 59.434 58.200 -0.054 0.000 1.011 534 S CB -0.171 63.023 63.200 -0.010 0.000 0.852 534 S HN 0.269 nan 8.310 nan 0.000 0.457 535 I N 0.891 121.408 120.570 -0.088 0.000 2.202 535 I HA -0.123 4.047 4.170 0.000 0.000 0.242 535 I C 2.200 178.222 176.117 -0.157 0.000 1.091 535 I CA 0.794 62.037 61.300 -0.096 0.000 1.368 535 I CB -0.559 37.454 38.000 0.021 0.000 1.058 535 I HN 0.125 nan 8.210 nan 0.000 0.410 536 V N 0.988 120.710 119.914 -0.320 0.000 2.282 536 V HA -0.331 3.789 4.120 0.000 0.000 0.249 536 V C 2.102 178.083 176.094 -0.188 0.000 1.057 536 V CA 2.152 64.203 62.300 -0.414 0.000 1.032 536 V CB -0.709 30.720 31.823 -0.657 0.000 0.645 536 V HN 0.406 nan 8.190 nan 0.000 0.447 537 D N -0.754 119.568 120.400 -0.129 0.000 2.117 537 D HA -0.168 4.473 4.640 0.000 0.000 0.197 537 D C 1.848 178.154 176.300 0.010 0.000 0.987 537 D CA 1.245 55.216 54.000 -0.048 0.000 0.829 537 D CB -0.324 40.459 40.800 -0.029 0.000 0.961 537 D HN 0.459 nan 8.370 nan 0.000 0.460 538 F N 1.412 121.306 119.950 -0.093 0.000 2.075 538 F HA -0.178 4.350 4.527 0.001 0.000 0.297 538 F C 2.084 177.847 175.800 -0.063 0.000 1.113 538 F CA 1.075 59.032 58.000 -0.072 0.000 1.218 538 F CB -0.147 38.796 39.000 -0.095 0.000 0.984 538 F HN -0.154 nan 8.300 nan 0.000 0.472 539 I N 1.415 121.908 120.570 -0.128 0.000 2.163 539 I HA -0.301 3.869 4.170 0.000 0.000 0.243 539 I C 2.704 178.786 176.117 -0.058 0.000 1.085 539 I CA 2.075 63.299 61.300 -0.126 0.000 1.347 539 I CB -2.092 35.952 38.000 0.073 0.000 1.044 539 I HN 0.279 nan 8.210 nan 0.000 0.408 540 K N 0.426 120.803 120.400 -0.040 0.000 2.097 540 K HA -0.099 4.222 4.320 0.000 0.000 0.205 540 K C 2.295 178.905 176.600 0.017 0.000 1.050 540 K CA 1.741 58.047 56.287 0.032 0.000 0.938 540 K CB -1.189 31.323 32.500 0.019 0.000 0.718 540 K HN 0.298 nan 8.250 nan 0.000 0.442 541 S N -0.482 115.181 115.700 -0.062 0.000 2.383 541 S HA -0.097 4.373 4.470 0.000 0.000 0.227 541 S C 2.011 176.531 174.600 -0.133 0.000 1.026 541 S CA 1.231 59.383 58.200 -0.080 0.000 0.981 541 S CB -0.386 62.770 63.200 -0.074 0.000 0.818 541 S HN 0.842 nan 8.310 nan 0.000 0.472 542 H N 0.565 119.425 119.070 -0.350 0.000 2.270 542 H HA 0.017 4.573 4.556 0.000 0.000 0.299 542 H C 1.697 176.943 175.328 -0.137 0.000 1.077 542 H CA 2.154 57.991 56.048 -0.351 0.000 1.294 542 H CB -0.558 28.839 29.762 -0.609 0.000 1.371 542 H HN 0.429 nan 8.280 nan 0.000 0.491 543 G N -0.499 108.335 108.800 0.056 0.000 2.205 543 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 543 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 543 G C 0.850 175.819 174.900 0.115 0.000 0.980 543 G CA 0.645 45.788 45.100 0.073 0.000 0.632 543 G HN 0.521 nan 8.290 nan 0.000 0.533 544 K N 0.107 120.675 120.400 0.280 0.000 2.676 544 K HA 0.425 4.745 4.320 0.000 0.000 0.205 544 K C 0.259 177.031 176.600 0.287 0.000 1.084 544 K CA -0.275 56.144 56.287 0.220 0.000 1.057 544 K CB 1.750 34.337 32.500 0.145 0.000 0.791 544 K HN 0.187 nan 8.250 nan 0.000 0.484 545 V N 2.442 122.522 119.914 0.277 0.000 2.470 545 V HA 0.048 4.168 4.120 0.000 0.000 0.276 545 V C 0.968 177.191 176.094 0.215 0.000 1.040 545 V CA 0.293 62.721 62.300 0.214 0.000 1.008 545 V CB 0.950 32.892 31.823 0.200 0.000 0.990 545 V HN 0.230 nan 8.190 nan 0.000 0.477 546 K N 3.123 123.666 120.400 0.237 0.000 2.373 546 K HA 0.485 4.805 4.320 0.000 0.000 0.200 546 K C 0.222 177.119 176.600 0.494 0.000 1.054 546 K CA 0.347 56.789 56.287 0.258 0.000 1.065 546 K CB 1.508 34.073 32.500 0.109 0.000 0.886 546 K HN 0.687 nan 8.250 nan 0.000 0.546 547 A N 0.912 124.022 122.820 0.483 0.000 2.520 547 A HA 0.683 5.003 4.320 0.000 0.000 0.298 547 A C -1.893 176.045 177.584 0.590 0.000 1.051 547 A CA -0.613 51.762 52.037 0.563 0.000 0.690 547 A CB 1.190 20.503 19.000 0.522 0.000 1.281 547 A HN 0.098 nan 8.150 nan 0.000 0.402 548 F N 2.627 122.844 119.950 0.444 0.000 2.553 548 F HA 0.738 5.265 4.527 0.000 0.000 0.335 548 F C -1.265 174.819 175.800 0.474 0.000 1.148 548 F CA -0.918 57.371 58.000 0.480 0.000 0.963 548 F CB 1.163 40.385 39.000 0.369 0.000 1.217 548 F HN 0.431 nan 8.300 nan 0.000 0.441 549 I N 7.742 128.561 120.570 0.415 0.000 2.466 549 I HA 0.494 4.665 4.170 0.000 0.000 0.289 549 I C -1.034 175.262 176.117 0.298 0.000 1.026 549 I CA -0.816 60.750 61.300 0.443 0.000 1.078 549 I CB 2.147 40.377 38.000 0.385 0.000 1.249 549 I HN 0.560 nan 8.210 nan 0.000 0.429 550 I N 6.827 127.658 120.570 0.434 0.000 2.509 550 I HA 0.488 4.658 4.170 0.000 0.000 0.293 550 I C -1.237 175.121 176.117 0.402 0.000 1.020 550 I CA -0.552 60.968 61.300 0.365 0.000 1.088 550 I CB 1.502 39.791 38.000 0.482 0.000 1.267 550 I HN 0.463 nan 8.210 nan 0.000 0.430 551 L N 7.519 128.882 121.223 0.233 0.000 2.282 551 L HA 0.549 4.889 4.340 0.000 0.000 0.288 551 L C -0.387 176.576 176.870 0.156 0.000 1.033 551 L CA -0.579 54.405 54.840 0.241 0.000 0.807 551 L CB 0.827 42.955 42.059 0.115 0.000 1.209 551 L HN 0.562 nan 8.230 nan 0.000 0.423 552 H N 0.908 120.147 119.070 0.280 0.000 2.834 552 H HA 0.562 5.119 4.556 0.000 0.000 0.369 552 H C -0.511 174.998 175.328 0.302 0.000 1.174 552 H CA -0.615 55.607 56.048 0.290 0.000 1.165 552 H CB 2.517 32.449 29.762 0.283 0.000 1.820 552 H HN 0.670 nan 8.280 nan 0.000 0.558 553 S N 0.306 116.287 115.700 0.468 0.000 2.823 553 S HA 0.423 4.894 4.470 0.000 0.000 0.316 553 S C -0.594 174.240 174.600 0.390 0.000 1.116 553 S CA -0.821 57.635 58.200 0.427 0.000 0.911 553 S CB 1.137 64.596 63.200 0.432 0.000 1.276 553 S HN 0.611 nan 8.310 nan 0.000 0.565 554 Y N -1.328 119.049 120.300 0.128 0.000 2.340 554 Y HA 0.808 5.359 4.550 0.001 0.000 0.327 554 Y C 0.808 176.683 175.900 -0.043 0.000 1.321 554 Y CA -0.231 57.875 58.100 0.010 0.000 1.433 554 Y CB 0.859 39.254 38.460 -0.108 0.000 1.373 554 Y HN 0.706 nan 8.280 nan 0.000 0.538 555 S N -1.747 113.988 115.700 0.059 0.000 4.452 555 S HA -0.143 4.327 4.470 0.000 0.000 0.076 555 S C -0.396 174.103 174.600 -0.168 0.000 0.859 555 S CA 0.064 58.223 58.200 -0.067 0.000 0.979 555 S CB -0.969 62.101 63.200 -0.215 0.000 0.500 555 S HN 0.795 nan 8.310 nan 0.000 0.778 556 Q N 0.448 120.067 119.800 -0.303 0.000 2.456 556 Q HA -0.155 4.185 4.340 0.000 0.000 0.325 556 Q C -1.116 174.388 176.000 -0.827 0.000 1.453 556 Q CA 0.881 56.152 55.803 -0.885 0.000 0.848 556 Q CB -1.325 27.021 28.738 -0.653 0.000 1.123 556 Q HN 0.628 nan 8.270 nan 0.000 0.374 557 L N 0.768 121.711 121.223 -0.466 0.000 2.401 557 L HA 0.717 5.057 4.340 0.000 0.000 0.266 557 L C -0.811 176.085 176.870 0.042 0.000 0.991 557 L CA -1.202 53.545 54.840 -0.155 0.000 0.818 557 L CB 1.577 43.547 42.059 -0.149 0.000 1.321 557 L HN 0.130 nan 8.230 nan 0.000 0.413 558 L N 3.375 124.620 121.223 0.036 0.000 2.342 558 L HA 0.632 4.972 4.340 0.000 0.000 0.276 558 L C -0.784 176.042 176.870 -0.073 0.000 0.997 558 L CA -0.008 54.754 54.840 -0.130 0.000 0.838 558 L CB 1.263 43.154 42.059 -0.280 0.000 1.224 558 L HN 0.558 nan 8.230 nan 0.000 0.416 559 M N 4.710 124.279 119.600 -0.051 0.000 2.724 559 M HA 0.658 5.138 4.480 0.000 0.000 0.310 559 M C -1.042 175.266 176.300 0.015 0.000 1.217 559 M CA -0.641 54.581 55.300 -0.130 0.000 0.894 559 M CB 2.112 34.609 32.600 -0.173 0.000 1.719 559 M HN 0.536 nan 8.290 nan 0.000 0.479 560 F N -1.860 118.027 119.950 -0.106 0.000 2.675 560 F HA 0.860 5.388 4.527 0.001 0.000 0.324 560 F C -2.939 172.682 175.800 -0.297 0.000 1.106 560 F CA -2.904 54.932 58.000 -0.273 0.000 0.970 560 F CB -0.551 38.186 39.000 -0.439 0.000 1.385 560 F HN 0.255 nan 8.300 nan 0.000 0.489 561 P HA -0.051 nan 4.420 nan 0.000 0.273 561 P C -0.960 176.100 177.300 -0.400 0.000 1.248 561 P CA 0.053 62.919 63.100 -0.389 0.000 0.817 561 P CB 0.073 31.333 31.700 -0.734 0.000 0.995 562 Y N -1.036 119.150 120.300 -0.191 0.000 2.981 562 Y HA -0.077 4.473 4.550 0.000 0.000 0.359 562 Y C 2.074 177.873 175.900 -0.167 0.000 1.271 562 Y CA 0.267 58.231 58.100 -0.226 0.000 1.617 562 Y CB -0.830 37.362 38.460 -0.446 0.000 1.154 562 Y HN 0.427 nan 8.280 nan 0.000 0.570 563 G N 2.777 111.650 108.800 0.122 0.000 2.545 563 G HA2 -0.189 3.772 3.960 0.000 0.000 0.212 563 G HA3 -0.189 3.772 3.960 0.000 0.000 0.212 563 G C 1.011 175.990 174.900 0.132 0.000 1.144 563 G CA 0.352 45.515 45.100 0.105 0.000 0.813 563 G HN 0.875 nan 8.290 nan 0.000 0.531 564 Y N 1.397 121.758 120.300 0.101 0.000 2.516 564 Y HA 0.366 4.916 4.550 0.000 0.000 0.291 564 Y C 0.717 176.612 175.900 -0.008 0.000 1.131 564 Y CA 0.067 58.187 58.100 0.033 0.000 1.281 564 Y CB -0.065 38.399 38.460 0.007 0.000 1.013 564 Y HN 0.206 nan 8.280 nan 0.000 0.554 565 K N -1.872 118.309 120.400 -0.366 0.000 2.536 565 K HA 0.505 4.826 4.320 0.000 0.000 0.269 565 K C -1.283 175.232 176.600 -0.142 0.000 0.965 565 K CA -0.627 55.503 56.287 -0.263 0.000 0.860 565 K CB 1.036 33.296 32.500 -0.400 0.000 1.423 565 K HN -0.074 nan 8.250 nan 0.000 0.438 566 c N 1.790 120.344 118.600 -0.077 0.000 2.780 566 c HA 0.155 4.726 4.570 0.000 0.000 0.287 566 c C 0.669 174.737 174.090 -0.037 0.000 1.288 566 c CA 0.285 56.588 56.329 -0.044 0.000 1.713 566 c CB -1.028 41.462 42.510 -0.034 0.000 1.955 566 c HN 0.817 nan 8.230 nan 0.000 0.613 567 T N -0.910 113.623 114.554 -0.035 0.000 2.828 567 T HA 0.235 4.585 4.350 0.000 0.000 0.290 567 T C -0.245 174.464 174.700 0.015 0.000 1.019 567 T CA -0.206 61.879 62.100 -0.024 0.000 1.031 567 T CB 0.721 69.574 68.868 -0.025 0.000 1.001 567 T HN 0.322 nan 8.240 nan 0.000 0.531 568 K N 1.853 122.225 120.400 -0.046 0.000 2.339 568 K HA 0.330 4.651 4.320 0.000 0.000 0.286 568 K C 0.512 177.142 176.600 0.051 0.000 1.050 568 K CA -0.543 55.713 56.287 -0.052 0.000 0.956 568 K CB 0.622 32.942 32.500 -0.301 0.000 0.990 568 K HN 0.634 nan 8.250 nan 0.000 0.475 569 L N 0.181 121.434 121.223 0.050 0.000 2.475 569 L HA 0.170 4.511 4.340 0.000 0.000 0.253 569 L C 0.531 177.419 176.870 0.030 0.000 1.198 569 L CA -0.551 54.260 54.840 -0.048 0.000 0.814 569 L CB 0.612 42.315 42.059 -0.593 0.000 1.134 569 L HN 0.522 nan 8.230 nan 0.000 0.478 570 D N -0.052 120.399 120.400 0.086 0.000 2.149 570 D HA -0.152 4.488 4.640 0.000 0.000 0.198 570 D C 0.771 177.100 176.300 0.048 0.000 0.990 570 D CA 1.619 55.669 54.000 0.084 0.000 0.839 570 D CB -0.035 40.824 40.800 0.097 0.000 0.948 570 D HN 0.626 nan 8.370 nan 0.000 0.460 571 D N -0.323 120.088 120.400 0.017 0.000 2.561 571 D HA 0.003 4.643 4.640 0.000 0.000 0.232 571 D C 1.287 177.494 176.300 -0.155 0.000 1.198 571 D CA -0.281 53.679 54.000 -0.066 0.000 0.826 571 D CB -0.227 40.519 40.800 -0.091 0.000 0.992 571 D HN 0.126 nan 8.370 nan 0.000 0.490 572 F N 2.176 122.001 119.950 -0.208 0.000 2.065 572 F HA -0.261 4.266 4.527 0.000 0.000 0.298 572 F C 1.776 177.426 175.800 -0.250 0.000 1.112 572 F CA 1.686 59.547 58.000 -0.232 0.000 1.212 572 F CB 0.286 39.236 39.000 -0.083 0.000 0.975 572 F HN -0.085 nan 8.300 nan 0.000 0.476 573 D N -0.113 120.304 120.400 0.027 0.000 2.117 573 D HA -0.225 4.415 4.640 0.000 0.000 0.197 573 D C 2.125 178.299 176.300 -0.209 0.000 0.987 573 D CA 1.636 55.605 54.000 -0.052 0.000 0.829 573 D CB -0.480 40.351 40.800 0.053 0.000 0.961 573 D HN 0.554 nan 8.370 nan 0.000 0.460 574 E N 0.587 120.669 120.200 -0.198 0.000 2.072 574 E HA -0.096 4.254 4.350 0.000 0.000 0.190 574 E C 2.427 178.840 176.600 -0.312 0.000 0.982 574 E CA 0.305 56.587 56.400 -0.197 0.000 0.803 574 E CB 0.040 29.683 29.700 -0.095 0.000 0.755 574 E HN 0.194 nan 8.360 nan 0.000 0.453 575 L N 0.457 121.395 121.223 -0.476 0.000 2.093 575 L HA -0.131 4.210 4.340 0.000 0.000 0.208 575 L C 2.782 179.167 176.870 -0.808 0.000 1.085 575 L CA 1.034 55.490 54.840 -0.640 0.000 0.755 575 L CB -0.555 40.851 42.059 -1.087 0.000 0.904 575 L HN 0.186 nan 8.230 nan 0.000 0.435 576 S N 0.377 115.469 115.700 -1.013 0.000 2.356 576 S HA -0.243 4.228 4.470 0.000 0.000 0.223 576 S C 1.919 176.356 174.600 -0.272 0.000 1.032 576 S CA 1.819 59.669 58.200 -0.583 0.000 1.005 576 S CB -0.126 62.696 63.200 -0.629 0.000 0.867 576 S HN 0.663 nan 8.310 nan 0.000 0.449 577 E N 0.231 120.272 120.200 -0.266 0.000 2.072 577 E HA -0.092 4.258 4.350 0.000 0.000 0.191 577 E C 1.951 178.427 176.600 -0.207 0.000 0.985 577 E CA 1.557 57.848 56.400 -0.182 0.000 0.801 577 E CB -0.544 29.067 29.700 -0.148 0.000 0.750 577 E HN 0.412 nan 8.360 nan 0.000 0.452 578 V N 1.643 121.384 119.914 -0.287 0.000 2.343 578 V HA -0.253 3.867 4.120 0.000 0.000 0.247 578 V C 2.626 178.545 176.094 -0.291 0.000 1.051 578 V CA 1.867 63.955 62.300 -0.353 0.000 1.036 578 V CB -0.729 30.823 31.823 -0.452 0.000 0.654 578 V HN 0.530 nan 8.190 nan 0.000 0.451 579 A N -0.887 121.826 122.820 -0.179 0.000 1.898 579 A HA -0.257 4.063 4.320 0.000 0.000 0.216 579 A C 2.180 179.691 177.584 -0.122 0.000 1.181 579 A CA 1.733 53.691 52.037 -0.132 0.000 0.620 579 A CB -0.448 18.640 19.000 0.147 0.000 0.819 579 A HN 0.611 nan 8.150 nan 0.000 0.442 580 Q N -0.687 119.060 119.800 -0.088 0.000 2.124 580 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 580 Q C 2.159 178.104 176.000 -0.091 0.000 0.977 580 Q CA 1.396 57.157 55.803 -0.069 0.000 0.850 580 Q CB -0.190 28.519 28.738 -0.049 0.000 0.901 580 Q HN 0.601 nan 8.270 nan 0.000 0.429 581 K N 0.830 121.158 120.400 -0.119 0.000 2.097 581 K HA -0.092 4.228 4.320 0.000 0.000 0.205 581 K C 1.929 178.448 176.600 -0.136 0.000 1.050 581 K CA 1.146 57.364 56.287 -0.115 0.000 0.938 581 K CB -0.050 32.380 32.500 -0.116 0.000 0.718 581 K HN 0.139 nan 8.250 nan 0.000 0.442 582 A N 1.059 123.770 122.820 -0.182 0.000 1.930 582 A HA -0.047 4.273 4.320 0.000 0.000 0.217 582 A C 2.335 179.813 177.584 -0.176 0.000 1.175 582 A CA 1.814 53.736 52.037 -0.192 0.000 0.627 582 A CB -0.580 18.266 19.000 -0.256 0.000 0.815 582 A HN 0.428 nan 8.150 nan 0.000 0.443 583 A N -0.821 121.899 122.820 -0.167 0.000 1.930 583 A HA -0.187 4.134 4.320 0.000 0.000 0.217 583 A C 2.125 179.648 177.584 -0.102 0.000 1.175 583 A CA 1.580 53.528 52.037 -0.148 0.000 0.627 583 A CB -0.527 18.437 19.000 -0.059 0.000 0.815 583 A HN 0.639 nan 8.150 nan 0.000 0.443 584 Q N -0.166 119.586 119.800 -0.080 0.000 2.030 584 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 584 Q C 2.498 178.455 176.000 -0.072 0.000 0.986 584 Q CA 1.994 57.761 55.803 -0.061 0.000 0.843 584 Q CB -0.227 28.476 28.738 -0.058 0.000 0.904 584 Q HN 0.690 nan 8.270 nan 0.000 0.420 585 S N 1.254 116.898 115.700 -0.093 0.000 2.368 585 S HA -0.149 4.321 4.470 0.000 0.000 0.225 585 S C 1.891 176.430 174.600 -0.102 0.000 1.030 585 S CA 0.893 59.034 58.200 -0.098 0.000 0.999 585 S CB -0.328 62.801 63.200 -0.118 0.000 0.844 585 S HN 0.333 nan 8.310 nan 0.000 0.459 586 L N 1.426 122.573 121.223 -0.126 0.000 2.012 586 L HA -0.148 4.192 4.340 0.000 0.000 0.210 586 L C 2.579 179.398 176.870 -0.086 0.000 1.073 586 L CA 1.768 56.528 54.840 -0.135 0.000 0.748 586 L CB -0.547 41.355 42.059 -0.263 0.000 0.891 586 L HN 0.404 nan 8.230 nan 0.000 0.431 587 S N 0.366 116.028 115.700 -0.064 0.000 2.383 587 S HA -0.281 4.189 4.470 0.000 0.000 0.229 587 S C 2.185 176.772 174.600 -0.022 0.000 1.030 587 S CA 1.479 59.673 58.200 -0.011 0.000 1.002 587 S CB -0.472 62.730 63.200 0.003 0.000 0.829 587 S HN 0.676 nan 8.310 nan 0.000 0.467 588 R N 0.060 120.531 120.500 -0.047 0.000 2.200 588 R HA -0.051 4.290 4.340 0.000 0.000 0.234 588 R C 2.143 178.388 176.300 -0.091 0.000 1.127 588 R CA 1.491 57.558 56.100 -0.055 0.000 0.989 588 R CB -0.578 29.689 30.300 -0.056 0.000 0.869 588 R HN 0.472 nan 8.270 nan 0.000 0.459 589 L N 0.290 121.422 121.223 -0.151 0.000 2.034 589 L HA 0.007 4.348 4.340 0.000 0.000 0.203 589 L C 1.024 177.635 176.870 -0.432 0.000 1.074 589 L CA 1.857 56.493 54.840 -0.340 0.000 0.748 589 L CB -0.093 41.683 42.059 -0.472 0.000 0.905 589 L HN 0.247 nan 8.230 nan 0.000 0.439 590 H N -1.758 117.322 119.070 0.017 0.000 2.923 590 H HA 0.434 4.991 4.556 0.001 0.000 0.268 590 H C 1.073 176.419 175.328 0.031 0.000 1.148 590 H CA 0.301 56.362 56.048 0.022 0.000 1.146 590 H CB 0.519 30.295 29.762 0.023 0.000 1.607 590 H HN 0.382 nan 8.280 nan 0.000 0.566 591 G N 1.823 110.682 108.800 0.099 0.000 2.148 591 G HA2 -0.346 3.614 3.960 0.000 0.000 0.254 591 G HA3 -0.346 3.614 3.960 0.000 0.000 0.254 591 G C 0.636 175.598 174.900 0.102 0.000 0.981 591 G CA 0.496 45.645 45.100 0.081 0.000 0.670 591 G HN 0.535 nan 8.290 nan 0.000 0.528 592 T N -0.322 114.314 114.554 0.137 0.000 2.814 592 T HA 0.543 4.893 4.350 0.000 0.000 0.297 592 T C 0.315 175.141 174.700 0.210 0.000 0.956 592 T CA 0.040 62.246 62.100 0.176 0.000 1.123 592 T CB 1.327 70.337 68.868 0.236 0.000 0.902 592 T HN 0.568 nan 8.240 nan 0.000 0.528 593 K N 3.627 124.136 120.400 0.183 0.000 2.185 593 K HA 0.349 4.669 4.320 0.000 0.000 0.269 593 K C -1.370 175.370 176.600 0.234 0.000 0.987 593 K CA -0.822 55.578 56.287 0.189 0.000 0.865 593 K CB 0.926 33.486 32.500 0.100 0.000 1.090 593 K HN 0.617 nan 8.250 nan 0.000 0.450 594 Y N 1.207 121.517 120.300 0.015 0.000 2.420 594 Y HA 0.341 4.892 4.550 0.000 0.000 0.334 594 Y C 0.230 176.119 175.900 -0.018 0.000 1.094 594 Y CA -0.651 57.450 58.100 0.003 0.000 1.126 594 Y CB 1.902 40.359 38.460 -0.005 0.000 1.217 594 Y HN 0.421 nan 8.280 nan 0.000 0.462 595 K N 1.660 122.087 120.400 0.046 0.000 2.203 595 K HA 0.769 5.089 4.320 0.000 0.000 0.251 595 K C -1.429 175.172 176.600 0.001 0.000 0.944 595 K CA -0.991 55.303 56.287 0.012 0.000 0.829 595 K CB 2.364 34.845 32.500 -0.032 0.000 1.125 595 K HN 0.282 nan 8.250 nan 0.000 0.430 596 V N 0.725 120.635 119.914 -0.008 0.000 2.823 596 V HA 0.823 4.943 4.120 0.000 0.000 0.312 596 V C 0.033 176.080 176.094 -0.077 0.000 1.072 596 V CA -0.312 61.975 62.300 -0.022 0.000 0.937 596 V CB 1.817 33.658 31.823 0.030 0.000 1.013 596 V HN 1.069 nan 8.190 nan 0.000 0.430 597 G N 4.350 113.008 108.800 -0.236 0.000 2.320 597 G HA2 0.401 4.361 3.960 0.000 0.000 0.297 597 G HA3 0.401 4.361 3.960 0.000 0.000 0.297 597 G C -3.559 170.801 174.900 -0.901 0.000 1.344 597 G CA -0.764 44.078 45.100 -0.429 0.000 0.851 597 G HN 0.503 nan 8.290 nan 0.000 0.567 598 P HA 0.358 nan 4.420 nan 0.000 0.271 598 P C 1.208 178.276 177.300 -0.386 0.000 1.218 598 P CA -0.440 62.241 63.100 -0.697 0.000 0.780 598 P CB 0.815 32.338 31.700 -0.295 0.000 0.901 599 I N 1.105 121.496 120.570 -0.299 0.000 2.118 599 I HA -0.346 3.825 4.170 0.000 0.000 0.241 599 I C 2.582 178.612 176.117 -0.145 0.000 1.070 599 I CA 1.790 62.970 61.300 -0.200 0.000 1.327 599 I CB -0.639 37.292 38.000 -0.116 0.000 1.034 599 I HN 0.448 nan 8.210 nan 0.000 0.405 600 c N 0.876 119.425 118.600 -0.086 0.000 2.403 600 c HA -0.182 4.388 4.570 0.000 0.000 0.277 600 c C 3.235 177.295 174.090 -0.050 0.000 1.248 600 c CA 1.857 58.165 56.329 -0.035 0.000 1.762 600 c CB -1.104 41.393 42.510 -0.023 0.000 2.014 600 c HN 0.693 nan 8.230 nan 0.000 0.486 601 S N -1.269 114.382 115.700 -0.082 0.000 2.486 601 S HA 0.019 4.489 4.470 0.000 0.000 0.220 601 S C 1.523 176.069 174.600 -0.090 0.000 1.011 601 S CA 1.030 59.190 58.200 -0.068 0.000 0.921 601 S CB -0.140 63.028 63.200 -0.053 0.000 0.785 601 S HN 0.475 nan 8.310 nan 0.000 0.517 602 V N -0.020 119.811 119.914 -0.138 0.000 3.354 602 V HA 0.376 4.496 4.120 0.000 0.000 0.258 602 V C 1.322 177.303 176.094 -0.187 0.000 1.159 602 V CA 0.754 62.965 62.300 -0.150 0.000 1.125 602 V CB 0.479 32.200 31.823 -0.171 0.000 0.774 602 V HN 0.522 nan 8.190 nan 0.000 0.464 603 I N -1.447 118.973 120.570 -0.249 0.000 3.664 603 I HA 0.366 4.536 4.170 0.000 0.000 0.251 603 I C -0.421 175.504 176.117 -0.320 0.000 1.134 603 I CA 0.400 61.448 61.300 -0.420 0.000 1.520 603 I CB 1.244 38.838 38.000 -0.677 0.000 1.638 603 I HN 0.385 nan 8.210 nan 0.000 0.431 604 Y N -0.770 119.498 120.300 -0.053 0.000 2.810 604 Y HA 0.419 4.970 4.550 0.000 0.000 0.355 604 Y C -0.762 175.123 175.900 -0.024 0.000 1.211 604 Y CA -1.786 56.293 58.100 -0.036 0.000 1.112 604 Y CB -0.325 38.117 38.460 -0.031 0.000 1.383 604 Y HN 0.196 nan 8.280 nan 0.000 0.458 605 Q N 1.178 121.128 119.800 0.249 0.000 2.332 605 Q HA 0.672 5.013 4.340 0.000 0.000 0.263 605 Q C -0.819 175.300 176.000 0.199 0.000 0.979 605 Q CA 0.236 56.136 55.803 0.161 0.000 0.885 605 Q CB 0.869 29.658 28.738 0.084 0.000 1.218 605 Q HN 0.973 nan 8.270 nan 0.000 0.405 606 A N 3.136 126.072 122.820 0.194 0.000 2.872 606 A HA 0.332 4.653 4.320 0.000 0.000 0.305 606 A C -0.855 176.836 177.584 0.179 0.000 1.171 606 A CA -0.615 51.533 52.037 0.186 0.000 0.782 606 A CB 0.979 20.152 19.000 0.288 0.000 1.329 606 A HN 0.618 nan 8.150 nan 0.000 0.432 607 S N 0.181 115.965 115.700 0.140 0.000 2.564 607 S HA 0.506 4.976 4.470 0.000 0.000 0.278 607 S C 1.336 176.008 174.600 0.120 0.000 1.333 607 S CA 1.027 59.313 58.200 0.142 0.000 1.048 607 S CB 0.973 64.206 63.200 0.056 0.000 0.900 607 S HN 2.202 nan 8.310 nan 0.000 0.505 608 G N 1.722 110.615 108.800 0.156 0.000 2.132 608 G HA2 -0.134 3.826 3.960 0.000 0.000 0.228 608 G HA3 -0.134 3.826 3.960 0.000 0.000 0.228 608 G C 0.284 175.389 174.900 0.342 0.000 1.000 608 G CA -0.303 44.949 45.100 0.253 0.000 0.693 608 G HN 1.070 nan 8.290 nan 0.000 0.515 609 G N -0.300 108.646 108.800 0.244 0.000 2.507 609 G HA2 0.616 4.577 3.960 0.000 0.000 0.271 609 G HA3 0.616 4.577 3.960 0.000 0.000 0.271 609 G C 1.249 176.046 174.900 -0.172 0.000 1.189 609 G CA 0.791 45.959 45.100 0.113 0.000 0.859 609 G HN 1.263 nan 8.290 nan 0.000 0.542 610 S N 0.519 115.823 115.700 -0.661 0.000 2.368 610 S HA -0.177 4.293 4.470 0.000 0.000 0.224 610 S C 2.288 176.531 174.600 -0.595 0.000 1.029 610 S CA 1.434 58.847 58.200 -1.311 0.000 0.988 610 S CB -0.530 61.802 63.200 -1.447 0.000 0.838 610 S HN 0.819 nan 8.310 nan 0.000 0.462 611 I N -0.391 120.043 120.570 -0.228 0.000 2.928 611 I HA 0.063 4.233 4.170 0.000 0.000 0.266 611 I C 1.266 177.380 176.117 -0.005 0.000 1.234 611 I CA 1.081 62.306 61.300 -0.125 0.000 1.483 611 I CB -0.403 37.634 38.000 0.061 0.000 1.097 611 I HN -0.042 nan 8.210 nan 0.000 0.455 612 D N 1.116 121.585 120.400 0.116 0.000 2.097 612 D HA -0.191 4.449 4.640 0.000 0.000 0.197 612 D C 1.613 178.100 176.300 0.312 0.000 0.984 612 D CA 1.410 55.621 54.000 0.352 0.000 0.826 612 D CB -0.433 40.703 40.800 0.561 0.000 0.973 612 D HN 0.650 nan 8.370 nan 0.000 0.460 613 W N 2.214 123.540 121.300 0.042 0.000 2.335 613 W HA -0.259 4.401 4.660 0.001 0.000 0.311 613 W C 2.616 179.128 176.519 -0.011 0.000 1.213 613 W CA 2.945 60.314 57.345 0.040 0.000 1.274 613 W CB -0.434 29.079 29.460 0.088 0.000 1.148 613 W HN 0.028 nan 8.180 nan 0.000 0.498 614 S N -0.924 114.610 115.700 -0.276 0.000 2.368 614 S HA -0.342 4.128 4.470 0.000 0.000 0.225 614 S C 1.879 176.288 174.600 -0.319 0.000 1.030 614 S CA 1.383 59.242 58.200 -0.567 0.000 0.999 614 S CB -1.619 61.169 63.200 -0.686 0.000 0.844 614 S HN 0.498 nan 8.310 nan 0.000 0.459 615 Y N 2.846 123.009 120.300 -0.229 0.000 2.114 615 Y HA -0.127 4.423 4.550 0.001 0.000 0.284 615 Y C 1.839 177.665 175.900 -0.123 0.000 1.143 615 Y CA 2.134 60.139 58.100 -0.158 0.000 1.135 615 Y CB -0.643 37.730 38.460 -0.145 0.000 0.980 615 Y HN 0.191 nan 8.280 nan 0.000 0.499 616 D N -1.168 119.255 120.400 0.039 0.000 2.309 616 D HA -0.209 4.431 4.640 0.000 0.000 0.212 616 D C 1.554 177.721 176.300 -0.220 0.000 0.968 616 D CA 1.085 55.068 54.000 -0.029 0.000 0.882 616 D CB -0.491 40.390 40.800 0.136 0.000 0.918 616 D HN 0.559 nan 8.370 nan 0.000 0.503 617 Y N 0.019 119.989 120.300 -0.551 0.000 2.561 617 Y HA 0.141 4.692 4.550 0.001 0.000 0.291 617 Y C 1.426 177.099 175.900 -0.379 0.000 1.141 617 Y CA 0.972 58.725 58.100 -0.577 0.000 1.303 617 Y CB 0.512 38.336 38.460 -1.060 0.000 1.015 617 Y HN 0.049 nan 8.280 nan 0.000 0.547 618 G N 0.588 109.144 108.800 -0.407 0.000 2.159 618 G HA2 -0.215 3.745 3.960 0.000 0.000 0.170 618 G HA3 -0.215 3.745 3.960 0.000 0.000 0.170 618 G C -0.130 174.649 174.900 -0.201 0.000 1.007 618 G CA -0.051 44.830 45.100 -0.364 0.000 0.672 618 G HN 0.246 nan 8.290 nan 0.000 0.507 619 I N 1.500 121.969 120.570 -0.169 0.000 2.282 619 I HA 0.244 4.414 4.170 0.000 0.000 0.290 619 I C 1.505 177.589 176.117 -0.054 0.000 1.090 619 I CA -0.313 61.006 61.300 0.032 0.000 1.231 619 I CB 1.280 39.361 38.000 0.136 0.000 1.434 619 I HN 0.169 nan 8.210 nan 0.000 0.487 620 K N 5.057 125.349 120.400 -0.180 0.000 2.097 620 K HA -0.114 4.206 4.320 0.000 0.000 0.205 620 K C 0.082 176.500 176.600 -0.303 0.000 1.050 620 K CA 1.370 57.390 56.287 -0.445 0.000 0.938 620 K CB 0.151 32.027 32.500 -1.040 0.000 0.718 620 K HN 0.417 nan 8.250 nan 0.000 0.442 621 Y N 1.249 121.634 120.300 0.142 0.000 2.724 621 Y HA 0.253 4.803 4.550 0.000 0.000 0.332 621 Y C -0.656 175.347 175.900 0.172 0.000 1.276 621 Y CA -0.569 57.638 58.100 0.178 0.000 1.597 621 Y CB 0.565 39.285 38.460 0.432 0.000 1.584 621 Y HN -0.155 nan 8.280 nan 0.000 0.478 622 S N 3.338 119.005 115.700 -0.055 0.000 2.498 622 S HA 0.654 5.125 4.470 0.000 0.000 0.324 622 S C -0.891 173.596 174.600 -0.188 0.000 1.071 622 S CA -0.526 57.725 58.200 0.085 0.000 1.113 622 S CB 0.251 63.507 63.200 0.094 0.000 0.976 622 S HN 0.287 nan 8.310 nan 0.000 0.462 623 F N 1.262 121.413 119.950 0.336 0.000 2.588 623 F HA 0.768 5.296 4.527 0.000 0.000 0.314 623 F C 0.153 176.137 175.800 0.307 0.000 1.069 623 F CA -0.904 57.252 58.000 0.260 0.000 0.931 623 F CB 1.702 40.834 39.000 0.222 0.000 1.260 623 F HN 0.540 nan 8.300 nan 0.000 0.465 624 A N 1.996 125.055 122.820 0.397 0.000 2.343 624 A HA 0.810 5.131 4.320 0.000 0.000 0.316 624 A C -1.743 176.029 177.584 0.313 0.000 1.104 624 A CA -0.442 51.823 52.037 0.379 0.000 0.768 624 A CB 0.529 19.660 19.000 0.219 0.000 1.213 624 A HN 0.521 nan 8.150 nan 0.000 0.456 625 F N 1.150 121.270 119.950 0.283 0.000 2.421 625 F HA 0.429 4.956 4.527 0.000 0.000 0.337 625 F C 0.609 176.566 175.800 0.261 0.000 1.105 625 F CA -0.218 57.948 58.000 0.277 0.000 1.049 625 F CB 1.849 41.016 39.000 0.278 0.000 1.139 625 F HN 0.469 nan 8.300 nan 0.000 0.479 626 E N 4.841 125.246 120.200 0.341 0.000 2.092 626 E HA 0.321 4.672 4.350 0.000 0.000 0.271 626 E C -0.130 176.618 176.600 0.247 0.000 0.919 626 E CA -0.234 56.310 56.400 0.240 0.000 0.760 626 E CB 1.534 31.258 29.700 0.040 0.000 1.106 626 E HN 0.537 nan 8.360 nan 0.000 0.408 627 L N 1.530 122.953 121.223 0.333 0.000 2.598 627 L HA 0.311 4.651 4.340 0.000 0.000 0.202 627 L C 1.088 178.091 176.870 0.221 0.000 1.190 627 L CA -0.672 54.374 54.840 0.344 0.000 0.869 627 L CB 0.145 42.401 42.059 0.329 0.000 1.529 627 L HN 0.241 nan 8.230 nan 0.000 0.520 628 R N 1.682 122.320 120.500 0.229 0.000 2.446 628 R HA 0.035 4.376 4.340 0.000 0.000 0.325 628 R C -0.855 175.537 176.300 0.154 0.000 0.997 628 R CA 0.112 56.312 56.100 0.166 0.000 1.010 628 R CB -0.323 30.068 30.300 0.151 0.000 0.946 628 R HN 0.559 nan 8.270 nan 0.000 0.422 629 D N 0.529 120.999 120.400 0.117 0.000 3.009 629 D HA 0.037 4.677 4.640 0.000 0.000 0.318 629 D C 0.204 176.544 176.300 0.066 0.000 1.273 629 D CA -0.542 53.486 54.000 0.047 0.000 1.001 629 D CB 0.470 41.290 40.800 0.034 0.000 1.411 629 D HN 0.268 nan 8.370 nan 0.000 0.577 630 T N -3.884 110.680 114.554 0.017 0.000 3.134 630 T HA 0.549 4.899 4.350 0.000 0.000 0.260 630 T C 1.207 175.932 174.700 0.043 0.000 1.027 630 T CA 0.575 62.718 62.100 0.071 0.000 0.913 630 T CB -0.064 68.812 68.868 0.014 0.000 1.046 630 T HN 1.119 nan 8.240 nan 0.000 0.553 631 G N 1.774 110.450 108.800 -0.206 0.000 2.367 631 G HA2 -0.207 3.753 3.960 0.000 0.000 0.181 631 G HA3 -0.207 3.753 3.960 0.000 0.000 0.181 631 G C 0.896 175.602 174.900 -0.322 0.000 1.000 631 G CA 0.191 45.105 45.100 -0.310 0.000 0.693 631 G HN 0.486 nan 8.290 nan 0.000 0.480 632 R N -0.485 119.846 120.500 -0.282 0.000 2.070 632 R HA 0.012 4.352 4.340 0.000 0.000 0.233 632 R C 1.943 177.928 176.300 -0.525 0.000 1.137 632 R CA 2.170 58.041 56.100 -0.382 0.000 0.945 632 R CB -0.220 29.849 30.300 -0.385 0.000 0.845 632 R HN 0.462 nan 8.270 nan 0.000 0.430 633 Y N -0.784 119.380 120.300 -0.226 0.000 2.498 633 Y HA 0.300 4.850 4.550 0.000 0.000 0.259 633 Y C 1.525 177.209 175.900 -0.359 0.000 1.086 633 Y CA 0.481 58.453 58.100 -0.213 0.000 1.287 633 Y CB 0.416 38.801 38.460 -0.125 0.000 1.146 633 Y HN 0.462 nan 8.280 nan 0.000 0.523 634 G N 0.969 109.434 108.800 -0.559 0.000 2.583 634 G HA2 -0.386 3.574 3.960 0.000 0.000 0.292 634 G HA3 -0.386 3.574 3.960 0.000 0.000 0.292 634 G C 0.702 175.258 174.900 -0.574 0.000 1.203 634 G CA 0.656 45.000 45.100 -1.260 0.000 0.987 634 G HN 0.197 nan 8.290 nan 0.000 0.554 635 F N 0.919 120.821 119.950 -0.079 0.000 2.365 635 F HA 0.235 4.762 4.527 0.000 0.000 0.300 635 F C 2.230 177.974 175.800 -0.093 0.000 1.090 635 F CA 1.000 59.014 58.000 0.022 0.000 1.408 635 F CB -0.261 38.754 39.000 0.023 0.000 1.060 635 F HN 0.165 nan 8.300 nan 0.000 0.534 636 L N 1.389 122.639 121.223 0.046 0.000 2.919 636 L HA 0.116 4.456 4.340 0.000 0.000 0.242 636 L C -0.008 176.865 176.870 0.006 0.000 1.366 636 L CA -0.510 54.316 54.840 -0.024 0.000 1.212 636 L CB -0.770 41.286 42.059 -0.005 0.000 1.604 636 L HN 0.032 nan 8.230 nan 0.000 0.433 637 L N 2.460 123.713 121.223 0.050 0.000 2.513 637 L HA 0.180 4.521 4.340 0.000 0.000 0.272 637 L C -1.831 175.060 176.870 0.036 0.000 1.187 637 L CA -0.933 53.930 54.840 0.038 0.000 0.895 637 L CB 0.097 42.248 42.059 0.154 0.000 1.147 637 L HN 0.004 nan 8.230 nan 0.000 0.483 638 P HA -0.005 nan 4.420 nan 0.000 0.266 638 P C -0.054 177.219 177.300 -0.045 0.000 1.193 638 P CA 0.256 63.243 63.100 -0.188 0.000 0.770 638 P CB 0.665 32.127 31.700 -0.396 0.000 0.836 639 A N 4.263 127.057 122.820 -0.044 0.000 2.019 639 A HA -0.204 4.116 4.320 0.000 0.000 0.219 639 A C 2.005 179.476 177.584 -0.188 0.000 1.164 639 A CA 1.382 53.281 52.037 -0.230 0.000 0.644 639 A CB -0.866 17.990 19.000 -0.241 0.000 0.805 639 A HN 0.677 nan 8.150 nan 0.000 0.449 640 R N -0.362 120.060 120.500 -0.130 0.000 2.193 640 R HA -0.098 4.242 4.340 0.000 0.000 0.229 640 R C 1.330 177.565 176.300 -0.109 0.000 1.110 640 R CA 1.649 57.683 56.100 -0.109 0.000 0.988 640 R CB -0.358 29.887 30.300 -0.092 0.000 0.871 640 R HN 0.594 nan 8.270 nan 0.000 0.458 641 Q N 0.483 120.219 119.800 -0.106 0.000 2.360 641 Q HA 0.142 4.483 4.340 0.000 0.000 0.202 641 Q C 1.822 177.776 176.000 -0.076 0.000 0.915 641 Q CA 0.074 55.827 55.803 -0.083 0.000 0.943 641 Q CB 0.206 28.914 28.738 -0.051 0.000 1.064 641 Q HN 0.403 nan 8.270 nan 0.000 0.511 642 I N 0.689 121.198 120.570 -0.103 0.000 2.091 642 I HA -0.362 3.808 4.170 0.000 0.000 0.239 642 I C 2.087 178.114 176.117 -0.150 0.000 1.061 642 I CA 1.555 62.794 61.300 -0.101 0.000 1.317 642 I CB -0.259 37.642 38.000 -0.165 0.000 1.031 642 I HN 0.233 nan 8.210 nan 0.000 0.401 643 L N 0.084 121.209 121.223 -0.164 0.000 2.046 643 L HA -0.128 4.212 4.340 0.000 0.000 0.208 643 L C -0.329 176.379 176.870 -0.269 0.000 1.077 643 L CA 1.326 56.017 54.840 -0.249 0.000 0.747 643 L CB -2.086 39.904 42.059 -0.115 0.000 0.896 643 L HN 0.215 nan 8.230 nan 0.000 0.432 644 P HA -0.109 nan 4.420 nan 0.000 0.217 644 P C 1.615 178.865 177.300 -0.084 0.000 1.150 644 P CA 1.389 64.375 63.100 -0.190 0.000 0.832 644 P CB -0.100 31.400 31.700 -0.333 0.000 0.787 645 T N -0.307 114.194 114.554 -0.089 0.000 2.737 645 T HA -0.071 4.279 4.350 0.000 0.000 0.265 645 T C 1.952 176.592 174.700 -0.100 0.000 1.038 645 T CA 1.675 63.765 62.100 -0.017 0.000 1.144 645 T CB -0.856 68.031 68.868 0.033 0.000 0.866 645 T HN 0.037 nan 8.240 nan 0.000 0.434 646 A N 1.530 124.178 122.820 -0.286 0.000 1.902 646 A HA -0.122 4.198 4.320 0.000 0.000 0.217 646 A C 2.170 179.352 177.584 -0.670 0.000 1.181 646 A CA 1.676 53.405 52.037 -0.514 0.000 0.623 646 A CB -0.548 17.915 19.000 -0.895 0.000 0.818 646 A HN 0.567 nan 8.150 nan 0.000 0.443 647 E N -0.058 119.741 120.200 -0.668 0.000 2.051 647 E HA -0.238 4.113 4.350 0.000 0.000 0.192 647 E C 2.109 178.702 176.600 -0.011 0.000 0.991 647 E CA 1.501 57.697 56.400 -0.339 0.000 0.799 647 E CB -0.234 29.421 29.700 -0.074 0.000 0.748 647 E HN 0.929 nan 8.360 nan 0.000 0.449 648 E N 0.421 120.629 120.200 0.013 0.000 2.152 648 E HA -0.132 4.218 4.350 0.000 0.000 0.192 648 E C 1.784 178.389 176.600 0.009 0.000 0.983 648 E CA 1.421 57.839 56.400 0.031 0.000 0.818 648 E CB -0.237 29.520 29.700 0.095 0.000 0.758 648 E HN 0.027 nan 8.360 nan 0.000 0.467 649 T N 0.980 115.540 114.554 0.009 0.000 2.788 649 T HA -0.191 4.160 4.350 0.000 0.000 0.268 649 T C 1.176 175.898 174.700 0.036 0.000 1.044 649 T CA 1.240 63.332 62.100 -0.012 0.000 1.139 649 T CB -0.554 68.285 68.868 -0.048 0.000 0.867 649 T HN 0.431 nan 8.240 nan 0.000 0.454 650 W N 1.842 123.103 121.300 -0.064 0.000 2.342 650 W HA -0.151 4.509 4.660 0.001 0.000 0.297 650 W C 1.492 178.008 176.519 -0.005 0.000 1.213 650 W CA 0.855 58.213 57.345 0.022 0.000 1.251 650 W CB -0.321 29.260 29.460 0.201 0.000 1.136 650 W HN 0.263 nan 8.180 nan 0.000 0.526 651 L N 0.401 121.551 121.223 -0.122 0.000 2.083 651 L HA -0.119 4.221 4.340 0.000 0.000 0.209 651 L C 2.811 179.536 176.870 -0.243 0.000 1.083 651 L CA 1.492 56.186 54.840 -0.243 0.000 0.752 651 L CB -1.586 40.404 42.059 -0.116 0.000 0.899 651 L HN 0.037 nan 8.230 nan 0.000 0.433 652 G N 0.325 109.041 108.800 -0.140 0.000 2.414 652 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 652 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 652 G C 1.635 176.493 174.900 -0.069 0.000 1.188 652 G CA 0.457 45.521 45.100 -0.060 0.000 0.783 652 G HN 0.178 nan 8.290 nan 0.000 0.537 653 L N 0.075 121.228 121.223 -0.118 0.000 2.013 653 L HA -0.167 4.173 4.340 0.000 0.000 0.212 653 L C 2.900 179.553 176.870 -0.361 0.000 1.073 653 L CA 1.823 56.548 54.840 -0.192 0.000 0.753 653 L CB -0.371 41.577 42.059 -0.185 0.000 0.890 653 L HN 0.205 nan 8.230 nan 0.000 0.432 654 K N -0.315 119.683 120.400 -0.669 0.000 2.063 654 K HA -0.196 4.124 4.320 0.000 0.000 0.208 654 K C 2.162 178.559 176.600 -0.338 0.000 1.048 654 K CA 1.325 57.223 56.287 -0.647 0.000 0.928 654 K CB -0.147 31.834 32.500 -0.866 0.000 0.713 654 K HN 0.322 nan 8.250 nan 0.000 0.442 655 A N 1.127 123.781 122.820 -0.277 0.000 1.883 655 A HA -0.187 4.133 4.320 0.000 0.000 0.217 655 A C 2.053 179.536 177.584 -0.167 0.000 1.186 655 A CA 1.583 53.507 52.037 -0.189 0.000 0.624 655 A CB -0.603 18.289 19.000 -0.180 0.000 0.822 655 A HN 0.290 nan 8.150 nan 0.000 0.444 656 I N -0.768 119.681 120.570 -0.202 0.000 2.202 656 I HA -0.293 3.877 4.170 0.000 0.000 0.242 656 I C 2.710 178.768 176.117 -0.098 0.000 1.091 656 I CA 1.580 62.753 61.300 -0.212 0.000 1.368 656 I CB -0.355 37.481 38.000 -0.274 0.000 1.058 656 I HN 0.340 nan 8.210 nan 0.000 0.410 657 M N -0.070 119.476 119.600 -0.089 0.000 2.229 657 M HA -0.192 4.289 4.480 0.000 0.000 0.264 657 M C 2.095 178.376 176.300 -0.032 0.000 1.063 657 M CA 1.675 56.954 55.300 -0.036 0.000 1.114 657 M CB -0.553 32.017 32.600 -0.050 0.000 1.387 657 M HN 0.194 nan 8.290 nan 0.000 0.420 658 E N -0.398 119.765 120.200 -0.061 0.000 2.085 658 E HA -0.260 4.090 4.350 0.000 0.000 0.194 658 E C 1.867 178.467 176.600 0.000 0.000 0.994 658 E CA 1.514 57.892 56.400 -0.038 0.000 0.801 658 E CB -0.278 29.389 29.700 -0.055 0.000 0.743 658 E HN 0.559 nan 8.360 nan 0.000 0.453 659 H N -0.050 118.975 119.070 -0.075 0.000 2.387 659 H HA -0.082 4.474 4.556 0.001 0.000 0.299 659 H C 1.887 177.185 175.328 -0.050 0.000 1.090 659 H CA 1.432 57.465 56.048 -0.027 0.000 1.332 659 H CB 0.154 29.807 29.762 -0.181 0.000 1.386 659 H HN -0.050 nan 8.280 nan 0.000 0.516 660 V N 0.757 120.638 119.914 -0.054 0.000 2.358 660 V HA -0.224 3.896 4.120 0.000 0.000 0.246 660 V C 2.591 178.727 176.094 0.069 0.000 1.047 660 V CA 2.032 64.320 62.300 -0.020 0.000 1.035 660 V CB -0.603 31.279 31.823 0.098 0.000 0.658 660 V HN 0.435 nan 8.190 nan 0.000 0.452 661 R N 0.437 120.955 120.500 0.029 0.000 2.096 661 R HA -0.221 4.119 4.340 0.000 0.000 0.240 661 R C 1.788 178.063 176.300 -0.043 0.000 1.139 661 R CA 2.286 58.394 56.100 0.012 0.000 0.952 661 R CB -0.374 29.925 30.300 -0.002 0.000 0.854 661 R HN 0.487 nan 8.270 nan 0.000 0.436 662 D N -0.630 119.694 120.400 -0.127 0.000 2.347 662 D HA -0.030 4.611 4.640 0.000 0.000 0.213 662 D C 0.028 176.001 176.300 -0.545 0.000 0.985 662 D CA 0.847 54.654 54.000 -0.323 0.000 0.879 662 D CB 0.114 40.670 40.800 -0.406 0.000 0.919 662 D HN 0.409 nan 8.370 nan 0.000 0.526 663 H N 0.795 119.807 119.070 -0.096 0.000 2.336 663 H HA 0.217 4.774 4.556 0.000 0.000 0.230 663 H C -2.167 173.294 175.328 0.223 0.000 1.426 663 H CA -1.412 54.646 56.048 0.016 0.000 1.359 663 H CB 0.762 30.481 29.762 -0.073 0.000 1.555 663 H HN 0.078 nan 8.280 nan 0.000 0.512 664 P HA 0.030 nan 4.420 nan 0.000 0.269 664 P C -0.440 177.049 177.300 0.315 0.000 1.215 664 P CA 0.332 63.561 63.100 0.215 0.000 0.780 664 P CB 1.056 32.808 31.700 0.088 0.000 0.898 665 Y N 0.000 120.368 120.300 0.113 0.000 2.660 665 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 665 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 665 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 665 Y HN 0.000 nan 8.280 nan 0.000 0.758