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 3hv9_1_A DATA FIRST_RESID 429 DATA SEQUENCE NPAEELAAAA QRGDVIAILQ QALETNSFRL LFQPVISLRG DSHENYEVLL DATA SEQUENCE RLLNPQGQEV PPAEFLHAAK EAGLAEKIDR WVILNSIKLL AEHRAKGHQT DATA SEQUENCE KLFVHLSSAS LQDPGLLPWL GVALKAARLP PESLVFQISE ADATSYLKQA DATA SEQUENCE KQLTQGLATL HCQAAISQFG CSLNPFNALK HLTVQFIKID GSFVQDLNQV DATA SEQUENCE ENQEILKGLI AELHEQQKLS IVPFVESASV LATLWQAGAT YIQGYYLQGP DATA SEQUENCE SQAMDYDFSS G 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 N HA 0.000 nan 4.740 nan 0.000 0.220 429 N C 0.000 175.508 175.510 -0.003 0.000 1.280 429 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 429 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 430 P HA -0.135 nan 4.420 nan 0.000 0.214 430 P C 1.468 178.765 177.300 -0.005 0.000 1.163 430 P CA 2.821 65.919 63.100 -0.003 0.000 0.889 430 P CB -0.096 31.604 31.700 -0.001 0.000 0.790 431 A N -0.230 122.587 122.820 -0.004 0.000 1.883 431 A HA -0.281 4.041 4.320 0.003 0.000 0.217 431 A C 2.308 179.887 177.584 -0.010 0.000 1.186 431 A CA 2.099 54.132 52.037 -0.007 0.000 0.624 431 A CB -1.493 17.505 19.000 -0.004 0.000 0.822 431 A HN 0.182 nan 8.150 nan 0.000 0.444 432 E N -0.605 119.590 120.200 -0.008 0.000 2.118 432 E HA -0.230 4.121 4.350 0.003 0.000 0.195 432 E C 1.994 178.587 176.600 -0.011 0.000 0.992 432 E CA 1.632 58.026 56.400 -0.009 0.000 0.804 432 E CB -0.077 29.619 29.700 -0.007 0.000 0.741 432 E HN 0.779 nan 8.360 nan 0.000 0.458 433 E N 0.056 120.250 120.200 -0.010 0.000 2.112 433 E HA -0.089 4.262 4.350 0.003 0.000 0.190 433 E C 2.133 178.725 176.600 -0.014 0.000 0.979 433 E CA 0.278 56.672 56.400 -0.011 0.000 0.814 433 E CB 0.029 29.724 29.700 -0.008 0.000 0.762 433 E HN 0.241 nan 8.360 nan 0.000 0.460 434 L N 0.664 121.878 121.223 -0.016 0.000 2.017 434 L HA -0.211 4.130 4.340 0.003 0.000 0.208 434 L C 2.412 179.265 176.870 -0.029 0.000 1.073 434 L CA 1.419 56.246 54.840 -0.021 0.000 0.745 434 L CB -0.346 41.700 42.059 -0.021 0.000 0.894 434 L HN 0.168 nan 8.230 nan 0.000 0.432 435 A N -0.367 122.437 122.820 -0.027 0.000 1.902 435 A HA -0.205 4.117 4.320 0.003 0.000 0.217 435 A C 2.424 179.991 177.584 -0.029 0.000 1.181 435 A CA 1.776 53.794 52.037 -0.032 0.000 0.623 435 A CB -0.780 18.204 19.000 -0.027 0.000 0.818 435 A HN 0.555 nan 8.150 nan 0.000 0.443 436 A N -0.170 122.636 122.820 -0.022 0.000 1.902 436 A HA 0.146 4.467 4.320 0.003 0.000 0.217 436 A C 2.521 180.092 177.584 -0.021 0.000 1.181 436 A CA 2.196 54.221 52.037 -0.020 0.000 0.623 436 A CB -1.045 17.946 19.000 -0.015 0.000 0.818 436 A HN 1.066 nan 8.150 nan 0.000 0.443 437 A N -0.132 122.675 122.820 -0.021 0.000 1.877 437 A HA 0.160 4.482 4.320 0.003 0.000 0.216 437 A C 2.531 180.099 177.584 -0.028 0.000 1.186 437 A CA 2.154 54.179 52.037 -0.021 0.000 0.620 437 A CB -1.103 17.886 19.000 -0.018 0.000 0.822 437 A HN 1.097 nan 8.150 nan 0.000 0.443 438 A N -0.851 121.947 122.820 -0.038 0.000 1.908 438 A HA -0.248 4.074 4.320 0.003 0.000 0.218 438 A C 2.146 179.701 177.584 -0.048 0.000 1.181 438 A CA 2.180 54.186 52.037 -0.052 0.000 0.627 438 A CB -0.590 18.367 19.000 -0.071 0.000 0.818 438 A HN 0.573 nan 8.150 nan 0.000 0.445 439 Q N -0.295 119.481 119.800 -0.040 0.000 2.234 439 Q HA -0.092 4.250 4.340 0.003 0.000 0.206 439 Q C 2.000 177.983 176.000 -0.028 0.000 0.980 439 Q CA 1.600 57.383 55.803 -0.035 0.000 0.869 439 Q CB -0.223 28.498 28.738 -0.029 0.000 0.912 439 Q HN 0.635 nan 8.270 nan 0.000 0.436 440 R N -1.590 118.895 120.500 -0.024 0.000 2.299 440 R HA 0.091 4.433 4.340 0.003 0.000 0.197 440 R C 0.724 177.014 176.300 -0.018 0.000 0.971 440 R CA 0.641 56.730 56.100 -0.019 0.000 1.030 440 R CB 0.163 30.453 30.300 -0.015 0.000 0.932 440 R HN 0.461 nan 8.270 nan 0.000 0.477 441 G N 1.355 110.141 108.800 -0.023 0.000 2.157 441 G HA2 -0.254 3.708 3.960 0.003 0.000 0.248 441 G HA3 -0.254 3.708 3.960 0.003 0.000 0.248 441 G C -0.287 174.605 174.900 -0.013 0.000 0.979 441 G CA 0.122 45.210 45.100 -0.020 0.000 0.650 441 G HN 0.400 nan 8.290 nan 0.000 0.529 442 D N 0.988 121.379 120.400 -0.015 0.000 2.346 442 D HA 0.336 4.978 4.640 0.003 0.000 0.267 442 D C 1.664 177.958 176.300 -0.010 0.000 1.320 442 D CA 0.259 54.255 54.000 -0.008 0.000 0.951 442 D CB 0.958 41.753 40.800 -0.010 0.000 1.079 442 D HN 0.079 nan 8.370 nan 0.000 0.509 443 V N 5.294 125.212 119.914 0.007 0.000 2.515 443 V HA -0.204 3.918 4.120 0.003 0.000 0.250 443 V C 2.411 178.513 176.094 0.013 0.000 1.058 443 V CA 0.994 63.303 62.300 0.014 0.000 1.064 443 V CB -0.369 31.490 31.823 0.060 0.000 0.675 443 V HN 0.634 nan 8.190 nan 0.000 0.461 444 I N 0.591 121.174 120.570 0.022 0.000 2.226 444 I HA -0.234 3.937 4.170 0.003 0.000 0.245 444 I C 2.684 178.796 176.117 -0.008 0.000 1.100 444 I CA 1.519 62.831 61.300 0.020 0.000 1.374 444 I CB -0.588 37.427 38.000 0.025 0.000 1.057 444 I HN 0.301 nan 8.210 nan 0.000 0.413 445 A N 1.115 123.924 122.820 -0.018 0.000 1.902 445 A HA -0.166 4.155 4.320 0.003 0.000 0.217 445 A C 2.299 179.843 177.584 -0.067 0.000 1.181 445 A CA 1.415 53.431 52.037 -0.035 0.000 0.623 445 A CB -0.809 18.173 19.000 -0.031 0.000 0.818 445 A HN 0.369 nan 8.150 nan 0.000 0.443 446 I N -0.461 120.060 120.570 -0.083 0.000 2.208 446 I HA -0.286 3.885 4.170 0.003 0.000 0.245 446 I C 2.419 178.406 176.117 -0.218 0.000 1.097 446 I CA 1.216 62.428 61.300 -0.147 0.000 1.363 446 I CB -0.313 37.598 38.000 -0.149 0.000 1.051 446 I HN 0.309 nan 8.210 nan 0.000 0.413 447 L N -0.145 120.985 121.223 -0.156 0.000 2.056 447 L HA -0.240 4.102 4.340 0.003 0.000 0.207 447 L C 2.643 179.457 176.870 -0.093 0.000 1.078 447 L CA 1.468 56.223 54.840 -0.142 0.000 0.749 447 L CB -0.459 41.607 42.059 0.011 0.000 0.901 447 L HN 0.287 nan 8.230 nan 0.000 0.433 448 Q N -0.837 118.929 119.800 -0.056 0.000 2.119 448 Q HA -0.260 4.082 4.340 0.003 0.000 0.201 448 Q C 2.206 178.175 176.000 -0.052 0.000 0.972 448 Q CA 1.378 57.164 55.803 -0.028 0.000 0.847 448 Q CB -0.036 28.691 28.738 -0.017 0.000 0.903 448 Q HN 0.480 nan 8.270 nan 0.000 0.433 449 Q N -0.359 119.385 119.800 -0.094 0.000 2.187 449 Q HA -0.069 4.273 4.340 0.003 0.000 0.199 449 Q C 1.922 177.834 176.000 -0.147 0.000 0.957 449 Q CA 0.935 56.680 55.803 -0.098 0.000 0.857 449 Q CB 0.014 28.691 28.738 -0.103 0.000 0.929 449 Q HN 0.376 nan 8.270 nan 0.000 0.453 450 A N 0.441 123.093 122.820 -0.281 0.000 1.969 450 A HA -0.117 4.205 4.320 0.003 0.000 0.218 450 A C 1.911 179.319 177.584 -0.293 0.000 1.169 450 A CA 0.779 52.525 52.037 -0.485 0.000 0.635 450 A CB -0.484 17.855 19.000 -1.102 0.000 0.810 450 A HN 0.394 nan 8.150 nan 0.000 0.445 451 L N -0.635 120.541 121.223 -0.079 0.000 2.275 451 L HA -0.095 4.246 4.340 0.003 0.000 0.215 451 L C 1.798 178.752 176.870 0.141 0.000 1.119 451 L CA 0.890 55.782 54.840 0.087 0.000 0.790 451 L CB -0.117 42.017 42.059 0.125 0.000 0.919 451 L HN 0.310 nan 8.230 nan 0.000 0.443 452 E N -1.237 119.001 120.200 0.063 0.000 2.498 452 E HA 0.046 4.397 4.350 0.003 0.000 0.203 452 E C 1.283 177.928 176.600 0.075 0.000 1.013 452 E CA 0.778 57.227 56.400 0.082 0.000 0.927 452 E CB 0.579 30.304 29.700 0.042 0.000 1.012 452 E HN 0.443 nan 8.360 nan 0.000 0.482 453 T N -2.513 112.073 114.554 0.053 0.000 3.262 453 T HA 0.103 4.455 4.350 0.003 0.000 0.300 453 T C 0.282 175.026 174.700 0.073 0.000 0.959 453 T CA -0.493 61.632 62.100 0.042 0.000 0.936 453 T CB -0.063 68.792 68.868 -0.022 0.000 1.169 453 T HN -0.175 nan 8.240 nan 0.000 0.532 454 N N 1.363 120.168 118.700 0.176 0.000 2.727 454 N HA -0.137 4.605 4.740 0.003 0.000 0.249 454 N C 0.458 175.997 175.510 0.048 0.000 1.048 454 N CA 0.937 54.161 53.050 0.289 0.000 0.714 454 N CB -1.658 37.044 38.487 0.359 0.000 0.959 454 N HN 0.535 nan 8.380 nan 0.000 0.544 455 S N -1.057 114.523 115.700 -0.199 0.000 2.631 455 S HA 0.176 4.648 4.470 0.003 0.000 0.217 455 S C 0.552 174.841 174.600 -0.518 0.000 0.958 455 S CA -0.216 57.796 58.200 -0.313 0.000 0.920 455 S CB 0.136 63.123 63.200 -0.356 0.000 0.776 455 S HN 0.301 nan 8.310 nan 0.000 0.517 456 F N 1.781 121.438 119.950 -0.490 0.000 2.375 456 F HA 0.591 5.120 4.527 0.003 0.000 0.313 456 F C 0.679 176.343 175.800 -0.226 0.000 1.176 456 F CA -0.867 56.783 58.000 -0.582 0.000 1.142 456 F CB 0.550 38.807 39.000 -1.239 0.000 1.275 456 F HN -0.125 nan 8.300 nan 0.000 0.544 457 R N 1.238 121.789 120.500 0.085 0.000 2.538 457 R HA 0.557 4.899 4.340 0.003 0.000 0.292 457 R C -2.105 174.249 176.300 0.090 0.000 1.008 457 R CA -0.590 55.577 56.100 0.112 0.000 0.896 457 R CB 0.923 31.245 30.300 0.036 0.000 1.187 457 R HN 0.468 nan 8.270 nan 0.000 0.440 458 L N 5.044 126.312 121.223 0.075 0.000 2.312 458 L HA 0.554 4.895 4.340 0.003 0.000 0.281 458 L C -0.698 175.930 176.870 -0.404 0.000 1.070 458 L CA -0.283 54.451 54.840 -0.177 0.000 0.805 458 L CB 1.313 43.252 42.059 -0.201 0.000 1.174 458 L HN 0.619 nan 8.230 nan 0.000 0.434 459 L N 3.090 123.976 121.223 -0.561 0.000 2.301 459 L HA 0.607 4.949 4.340 0.003 0.000 0.264 459 L C -1.273 175.098 176.870 -0.833 0.000 1.016 459 L CA -0.669 53.879 54.840 -0.487 0.000 0.821 459 L CB 1.905 43.870 42.059 -0.157 0.000 1.346 459 L HN 0.299 nan 8.230 nan 0.000 0.429 460 F N 0.196 120.145 119.950 -0.000 0.000 2.539 460 F HA 0.450 4.978 4.527 0.003 0.000 0.318 460 F C -0.209 175.674 175.800 0.137 0.000 1.135 460 F CA -0.513 57.511 58.000 0.041 0.000 0.915 460 F CB 1.893 40.818 39.000 -0.125 0.000 1.176 460 F HN 0.322 nan 8.300 nan 0.000 0.440 461 Q N 4.955 124.921 119.800 0.277 0.000 2.341 461 Q HA 0.475 4.817 4.340 0.003 0.000 0.268 461 Q C -2.741 173.283 176.000 0.039 0.000 1.013 461 Q CA -2.361 53.508 55.803 0.111 0.000 0.798 461 Q CB 2.204 30.938 28.738 -0.006 0.000 1.253 461 Q HN 0.206 nan 8.270 nan 0.000 0.457 462 P HA -0.058 nan 4.420 nan 0.000 0.265 462 P C -1.093 176.013 177.300 -0.322 0.000 1.193 462 P CA 0.036 62.843 63.100 -0.488 0.000 0.765 462 P CB 0.665 31.677 31.700 -1.147 0.000 0.823 463 V N 5.575 125.370 119.914 -0.198 0.000 2.370 463 V HA 0.229 4.350 4.120 0.003 0.000 0.279 463 V C 0.481 176.632 176.094 0.096 0.000 1.029 463 V CA -0.420 61.786 62.300 -0.158 0.000 0.870 463 V CB 0.984 32.560 31.823 -0.413 0.000 0.984 463 V HN 0.353 nan 8.190 nan 0.000 0.451 464 I N 4.180 124.823 120.570 0.121 0.000 2.353 464 I HA 0.307 4.478 4.170 0.003 0.000 0.293 464 I C 0.605 176.929 176.117 0.345 0.000 0.992 464 I CA 0.617 62.062 61.300 0.241 0.000 1.268 464 I CB 1.841 39.918 38.000 0.128 0.000 1.387 464 I HN 0.642 nan 8.210 nan 0.000 0.478 465 S N 6.213 122.120 115.700 0.345 0.000 2.475 465 S HA 0.433 4.904 4.470 0.003 0.000 0.281 465 S C 0.803 175.440 174.600 0.063 0.000 1.198 465 S CA -0.509 57.770 58.200 0.133 0.000 1.063 465 S CB 0.446 63.745 63.200 0.165 0.000 0.972 465 S HN 0.603 nan 8.310 nan 0.000 0.486 466 L N 3.705 124.910 121.223 -0.029 0.000 2.513 466 L HA 0.328 4.669 4.340 0.003 0.000 0.222 466 L C 1.352 178.258 176.870 0.061 0.000 1.096 466 L CA 0.157 55.051 54.840 0.090 0.000 0.857 466 L CB -0.033 42.124 42.059 0.163 0.000 1.026 466 L HN 0.489 nan 8.230 nan 0.000 0.469 467 R N 0.074 120.538 120.500 -0.059 0.000 2.586 467 R HA 0.315 4.657 4.340 0.003 0.000 0.336 467 R C 0.704 176.990 176.300 -0.025 0.000 1.060 467 R CA 0.167 56.241 56.100 -0.043 0.000 1.079 467 R CB 0.396 30.636 30.300 -0.100 0.000 1.317 467 R HN 0.182 nan 8.270 nan 0.000 0.568 468 G N 0.543 109.345 108.800 0.004 0.000 2.142 468 G HA2 -0.270 3.692 3.960 0.003 0.000 0.225 468 G HA3 -0.270 3.692 3.960 0.003 0.000 0.225 468 G C -0.524 174.393 174.900 0.029 0.000 1.015 468 G CA 0.011 45.125 45.100 0.024 0.000 0.716 468 G HN 0.349 nan 8.290 nan 0.000 0.508 469 D N 0.709 121.139 120.400 0.051 0.000 2.383 469 D HA 0.432 5.074 4.640 0.003 0.000 0.252 469 D C 1.861 178.203 176.300 0.071 0.000 1.166 469 D CA 0.486 54.561 54.000 0.124 0.000 0.879 469 D CB 0.877 41.868 40.800 0.318 0.000 1.164 469 D HN 0.316 nan 8.370 nan 0.000 0.462 470 S N 3.379 119.052 115.700 -0.045 0.000 2.428 470 S HA -0.098 4.373 4.470 0.003 0.000 0.230 470 S C 1.054 175.576 174.600 -0.131 0.000 1.014 470 S CA 0.274 58.407 58.200 -0.111 0.000 0.957 470 S CB -0.345 62.741 63.200 -0.190 0.000 0.784 470 S HN 0.568 nan 8.310 nan 0.000 0.499 471 H N 2.385 121.456 119.070 0.001 0.000 2.948 471 H HA 0.203 4.761 4.556 0.003 0.000 0.351 471 H C -0.052 175.099 175.328 -0.295 0.000 1.079 471 H CA 0.510 56.517 56.048 -0.067 0.000 1.407 471 H CB 0.233 29.997 29.762 0.003 0.000 1.373 471 H HN 0.508 nan 8.280 nan 0.000 0.605 472 E N 2.562 122.590 120.200 -0.287 0.000 1.936 472 E HA 0.077 4.429 4.350 0.003 0.000 0.267 472 E C -0.447 175.828 176.600 -0.542 0.000 1.076 472 E CA -0.310 55.498 56.400 -0.987 0.000 0.870 472 E CB -0.154 29.306 29.700 -0.400 0.000 1.093 472 E HN 0.476 nan 8.360 nan 0.000 0.411 473 N N 2.367 120.757 118.700 -0.517 0.000 2.430 473 N HA 0.180 4.921 4.740 0.003 0.000 0.265 473 N C -1.258 174.204 175.510 -0.079 0.000 1.100 473 N CA 0.093 53.083 53.050 -0.100 0.000 0.961 473 N CB 0.539 38.984 38.487 -0.069 0.000 1.075 473 N HN 0.316 nan 8.380 nan 0.000 0.478 474 Y N 0.103 120.484 120.300 0.134 0.000 2.462 474 Y HA 0.262 4.813 4.550 0.003 0.000 0.346 474 Y C 0.091 176.075 175.900 0.139 0.000 0.976 474 Y CA -0.980 57.210 58.100 0.149 0.000 1.044 474 Y CB 1.527 40.108 38.460 0.202 0.000 1.230 474 Y HN 0.420 nan 8.280 nan 0.000 0.455 475 E N 2.298 122.621 120.200 0.204 0.000 2.249 475 E HA 0.440 4.792 4.350 0.003 0.000 0.280 475 E C -1.244 175.441 176.600 0.143 0.000 1.016 475 E CA -0.681 55.809 56.400 0.150 0.000 0.830 475 E CB 1.485 31.201 29.700 0.027 0.000 1.081 475 E HN 0.525 nan 8.360 nan 0.000 0.395 476 V N 5.779 125.722 119.914 0.047 0.000 2.509 476 V HA 0.514 4.635 4.120 0.003 0.000 0.284 476 V C -0.925 174.978 176.094 -0.318 0.000 1.047 476 V CA -0.362 61.839 62.300 -0.167 0.000 0.952 476 V CB 0.832 32.561 31.823 -0.157 0.000 0.988 476 V HN 0.637 nan 8.190 nan 0.000 0.469 477 L N 5.960 126.984 121.223 -0.332 0.000 2.381 477 L HA 0.593 4.934 4.340 0.003 0.000 0.268 477 L C -0.923 175.841 176.870 -0.177 0.000 0.997 477 L CA -0.809 53.883 54.840 -0.247 0.000 0.818 477 L CB 1.946 43.929 42.059 -0.127 0.000 1.310 477 L HN 0.639 nan 8.230 nan 0.000 0.416 478 L N 3.403 124.585 121.223 -0.068 0.000 2.317 478 L HA 0.624 4.966 4.340 0.003 0.000 0.281 478 L C -0.664 176.295 176.870 0.148 0.000 1.024 478 L CA -0.036 54.822 54.840 0.031 0.000 0.810 478 L CB 0.910 43.007 42.059 0.064 0.000 1.240 478 L HN 0.480 nan 8.230 nan 0.000 0.427 479 R N 4.197 124.755 120.500 0.098 0.000 2.807 479 R HA 0.637 4.979 4.340 0.003 0.000 0.276 479 R C -1.616 174.645 176.300 -0.065 0.000 0.979 479 R CA -0.945 55.209 56.100 0.091 0.000 0.928 479 R CB 1.887 32.219 30.300 0.054 0.000 1.191 479 R HN 0.597 nan 8.270 nan 0.000 0.471 480 L N 2.214 123.277 121.223 -0.266 0.000 2.341 480 L HA 0.462 4.804 4.340 0.003 0.000 0.278 480 L C -1.330 175.355 176.870 -0.308 0.000 1.005 480 L CA -0.619 53.916 54.840 -0.509 0.000 0.818 480 L CB 1.351 42.819 42.059 -0.984 0.000 1.259 480 L HN 0.286 nan 8.230 nan 0.000 0.418 481 L N 4.510 125.547 121.223 -0.311 0.000 2.309 481 L HA 0.474 4.816 4.340 0.003 0.000 0.282 481 L C 0.021 176.756 176.870 -0.225 0.000 1.036 481 L CA -0.473 54.247 54.840 -0.200 0.000 0.806 481 L CB 1.172 43.143 42.059 -0.147 0.000 1.220 481 L HN 0.856 nan 8.230 nan 0.000 0.429 482 N N 3.899 122.509 118.700 -0.150 0.000 2.379 482 N HA 0.300 5.042 4.740 0.003 0.000 0.260 482 N C -2.232 173.211 175.510 -0.112 0.000 1.254 482 N CA -1.566 51.403 53.050 -0.134 0.000 0.958 482 N CB -0.075 38.359 38.487 -0.088 0.000 1.208 482 N HN 0.204 nan 8.380 nan 0.000 0.532 483 P HA -0.145 nan 4.420 nan 0.000 0.218 483 P C 0.625 177.890 177.300 -0.058 0.000 1.148 483 P CA 1.482 64.535 63.100 -0.078 0.000 0.822 483 P CB 0.011 31.672 31.700 -0.066 0.000 0.784 484 Q N -1.152 118.618 119.800 -0.050 0.000 2.282 484 Q HA 0.194 4.535 4.340 0.003 0.000 0.205 484 Q C 1.130 177.109 176.000 -0.035 0.000 0.915 484 Q CA 0.761 56.542 55.803 -0.036 0.000 0.949 484 Q CB -0.810 27.911 28.738 -0.028 0.000 1.035 484 Q HN 0.250 nan 8.270 nan 0.000 0.484 485 G N 1.505 110.277 108.800 -0.046 0.000 2.179 485 G HA2 -0.341 3.620 3.960 0.003 0.000 0.260 485 G HA3 -0.341 3.620 3.960 0.003 0.000 0.260 485 G C 0.030 174.909 174.900 -0.035 0.000 0.977 485 G CA 0.547 45.623 45.100 -0.040 0.000 0.641 485 G HN 0.653 nan 8.290 nan 0.000 0.533 486 Q N 0.378 120.157 119.800 -0.035 0.000 2.230 486 Q HA 0.609 4.950 4.340 0.003 0.000 0.248 486 Q C -0.017 175.964 176.000 -0.031 0.000 0.915 486 Q CA -0.497 55.291 55.803 -0.024 0.000 0.900 486 Q CB 1.364 30.093 28.738 -0.015 0.000 1.229 486 Q HN 0.454 nan 8.270 nan 0.000 0.439 487 E N 2.010 122.202 120.200 -0.013 0.000 2.316 487 E HA 0.185 4.537 4.350 0.003 0.000 0.275 487 E C -0.813 175.798 176.600 0.018 0.000 1.029 487 E CA -0.592 55.806 56.400 -0.004 0.000 0.871 487 E CB 1.385 31.100 29.700 0.024 0.000 1.022 487 E HN 0.521 nan 8.360 nan 0.000 0.418 488 V N 4.635 124.565 119.914 0.027 0.000 2.465 488 V HA 0.391 4.513 4.120 0.003 0.000 0.279 488 V C -2.441 173.773 176.094 0.200 0.000 1.045 488 V CA -2.140 60.212 62.300 0.088 0.000 0.938 488 V CB 1.080 32.943 31.823 0.066 0.000 0.986 488 V HN 0.692 nan 8.190 nan 0.000 0.467 489 P HA 0.133 nan 4.420 nan 0.000 0.258 489 P C -2.218 175.158 177.300 0.128 0.000 1.172 489 P CA -0.687 62.481 63.100 0.114 0.000 0.762 489 P CB 0.114 31.845 31.700 0.052 0.000 0.764 490 P HA -0.255 nan 4.420 nan 0.000 0.216 490 P C 1.287 178.315 177.300 -0.452 0.000 1.153 490 P CA 1.948 64.844 63.100 -0.340 0.000 0.858 490 P CB -0.227 31.385 31.700 -0.146 0.000 0.789 491 A N -0.082 122.634 122.820 -0.173 0.000 1.940 491 A HA -0.243 4.078 4.320 0.003 0.000 0.219 491 A C 2.140 179.680 177.584 -0.073 0.000 1.176 491 A CA 1.677 53.648 52.037 -0.111 0.000 0.631 491 A CB -1.031 17.940 19.000 -0.047 0.000 0.814 491 A HN 0.208 nan 8.150 nan 0.000 0.446 492 E N -0.980 119.197 120.200 -0.039 0.000 2.076 492 E HA -0.099 4.252 4.350 0.003 0.000 0.190 492 E C 1.800 178.464 176.600 0.107 0.000 0.979 492 E CA 1.340 57.758 56.400 0.029 0.000 0.807 492 E CB -0.299 29.425 29.700 0.039 0.000 0.761 492 E HN 0.881 nan 8.360 nan 0.000 0.454 493 F N 0.571 120.556 119.950 0.058 0.000 2.293 493 F HA -0.017 4.511 4.527 0.003 0.000 0.297 493 F C 1.807 177.655 175.800 0.080 0.000 1.089 493 F CA 0.321 58.358 58.000 0.061 0.000 1.377 493 F CB -0.394 38.634 39.000 0.047 0.000 1.051 493 F HN -0.134 nan 8.300 nan 0.000 0.511 494 L N 1.093 122.049 121.223 -0.445 0.000 2.012 494 L HA -0.198 4.144 4.340 0.003 0.000 0.210 494 L C 2.674 179.530 176.870 -0.023 0.000 1.073 494 L CA 2.105 56.801 54.840 -0.241 0.000 0.748 494 L CB -1.940 39.938 42.059 -0.302 0.000 0.891 494 L HN 0.381 nan 8.230 nan 0.000 0.431 495 H N -0.772 118.258 119.070 -0.067 0.000 2.319 495 H HA -0.130 4.428 4.556 0.003 0.000 0.299 495 H C 2.066 177.402 175.328 0.014 0.000 1.092 495 H CA 1.858 57.894 56.048 -0.020 0.000 1.302 495 H CB 0.179 29.929 29.762 -0.019 0.000 1.373 495 H HN 0.318 nan 8.280 nan 0.000 0.497 496 A N 0.441 123.375 122.820 0.191 0.000 1.969 496 A HA -0.032 4.289 4.320 0.003 0.000 0.218 496 A C 2.511 180.147 177.584 0.088 0.000 1.169 496 A CA 1.343 53.465 52.037 0.143 0.000 0.635 496 A CB -1.067 18.023 19.000 0.150 0.000 0.810 496 A HN 0.607 nan 8.150 nan 0.000 0.445 497 A N 0.292 123.175 122.820 0.105 0.000 1.877 497 A HA -0.159 4.163 4.320 0.003 0.000 0.216 497 A C 2.094 179.689 177.584 0.020 0.000 1.186 497 A CA 1.769 53.860 52.037 0.089 0.000 0.620 497 A CB -0.456 18.628 19.000 0.141 0.000 0.822 497 A HN 0.539 nan 8.150 nan 0.000 0.443 498 K N -0.430 119.953 120.400 -0.027 0.000 2.032 498 K HA -0.223 4.099 4.320 0.003 0.000 0.209 498 K C 2.143 178.706 176.600 -0.061 0.000 1.048 498 K CA 1.675 57.923 56.287 -0.064 0.000 0.927 498 K CB -0.221 32.204 32.500 -0.124 0.000 0.712 498 K HN 0.733 nan 8.250 nan 0.000 0.441 499 E N 0.798 120.955 120.200 -0.072 0.000 2.110 499 E HA -0.171 4.181 4.350 0.003 0.000 0.193 499 E C 1.454 178.047 176.600 -0.011 0.000 0.988 499 E CA 1.164 57.538 56.400 -0.043 0.000 0.804 499 E CB -0.004 29.684 29.700 -0.019 0.000 0.745 499 E HN 0.336 nan 8.360 nan 0.000 0.458 500 A N 0.094 122.916 122.820 0.003 0.000 2.307 500 A HA 0.323 4.645 4.320 0.003 0.000 0.218 500 A C 1.367 178.952 177.584 0.001 0.000 1.228 500 A CA 0.608 52.650 52.037 0.008 0.000 0.857 500 A CB -0.311 18.702 19.000 0.021 0.000 0.897 500 A HN 0.421 nan 8.150 nan 0.000 0.495 501 G N -0.986 107.809 108.800 -0.008 0.000 2.338 501 G HA2 -0.190 3.771 3.960 0.003 0.000 0.296 501 G HA3 -0.190 3.771 3.960 0.003 0.000 0.296 501 G C 0.257 175.149 174.900 -0.012 0.000 1.040 501 G CA 0.466 45.556 45.100 -0.015 0.000 1.004 501 G HN 0.416 nan 8.290 nan 0.000 0.509 502 L N -0.473 120.751 121.223 0.002 0.000 2.693 502 L HA 0.539 4.880 4.340 0.003 0.000 0.235 502 L C 2.585 179.459 176.870 0.005 0.000 1.127 502 L CA 1.312 56.159 54.840 0.012 0.000 0.914 502 L CB -0.218 41.867 42.059 0.044 0.000 1.193 502 L HN 0.437 nan 8.230 nan 0.000 0.502 503 A N -0.012 122.805 122.820 -0.005 0.000 1.858 503 A HA -0.193 4.129 4.320 0.003 0.000 0.216 503 A C 2.135 179.699 177.584 -0.034 0.000 1.190 503 A CA 1.708 53.741 52.037 -0.007 0.000 0.617 503 A CB -0.248 18.743 19.000 -0.015 0.000 0.827 503 A HN 0.397 nan 8.150 nan 0.000 0.443 504 E N -0.172 119.991 120.200 -0.061 0.000 2.085 504 E HA -0.193 4.159 4.350 0.003 0.000 0.194 504 E C 2.020 178.541 176.600 -0.131 0.000 0.994 504 E CA 1.582 57.921 56.400 -0.101 0.000 0.801 504 E CB -0.162 29.466 29.700 -0.120 0.000 0.743 504 E HN 0.652 nan 8.360 nan 0.000 0.453 505 K N 0.308 120.647 120.400 -0.102 0.000 2.097 505 K HA -0.084 4.238 4.320 0.003 0.000 0.205 505 K C 1.984 178.552 176.600 -0.054 0.000 1.050 505 K CA 0.902 57.131 56.287 -0.096 0.000 0.938 505 K CB -0.041 32.431 32.500 -0.047 0.000 0.718 505 K HN 0.098 nan 8.250 nan 0.000 0.442 506 I N 1.273 121.812 120.570 -0.053 0.000 2.202 506 I HA -0.284 3.888 4.170 0.003 0.000 0.242 506 I C 1.656 177.741 176.117 -0.054 0.000 1.091 506 I CA 1.200 62.434 61.300 -0.111 0.000 1.368 506 I CB -0.252 37.680 38.000 -0.113 0.000 1.058 506 I HN 0.152 nan 8.210 nan 0.000 0.410 507 D N 0.646 121.029 120.400 -0.029 0.000 2.133 507 D HA -0.216 4.426 4.640 0.003 0.000 0.195 507 D C 2.283 178.597 176.300 0.023 0.000 0.997 507 D CA 1.279 55.288 54.000 0.015 0.000 0.840 507 D CB -0.249 40.561 40.800 0.016 0.000 0.947 507 D HN 0.127 nan 8.370 nan 0.000 0.452 508 R N -0.611 119.831 120.500 -0.097 0.000 2.081 508 R HA -0.101 4.240 4.340 0.003 0.000 0.235 508 R C 1.996 178.348 176.300 0.086 0.000 1.131 508 R CA 1.090 57.067 56.100 -0.205 0.000 0.960 508 R CB -0.664 29.282 30.300 -0.590 0.000 0.856 508 R HN 0.315 nan 8.270 nan 0.000 0.436 509 W N -0.157 121.092 121.300 -0.085 0.000 2.335 509 W HA -0.232 4.430 4.660 0.002 0.000 0.311 509 W C 1.700 178.199 176.519 -0.034 0.000 1.213 509 W CA 1.652 58.966 57.345 -0.052 0.000 1.274 509 W CB -0.301 29.059 29.460 -0.165 0.000 1.148 509 W HN -0.142 nan 8.180 nan 0.000 0.498 510 V N 1.031 121.081 119.914 0.226 0.000 2.295 510 V HA -0.330 3.792 4.120 0.003 0.000 0.246 510 V C 2.167 178.267 176.094 0.010 0.000 1.049 510 V CA 2.144 64.510 62.300 0.111 0.000 1.024 510 V CB -0.988 30.898 31.823 0.105 0.000 0.648 510 V HN 0.213 nan 8.190 nan 0.000 0.447 511 I N -0.561 120.081 120.570 0.120 0.000 2.163 511 I HA -0.292 3.880 4.170 0.003 0.000 0.243 511 I C 2.461 178.646 176.117 0.113 0.000 1.085 511 I CA 1.657 63.071 61.300 0.190 0.000 1.347 511 I CB -0.385 37.876 38.000 0.434 0.000 1.044 511 I HN 0.254 nan 8.210 nan 0.000 0.408 512 L N 0.466 121.774 121.223 0.142 0.000 2.012 512 L HA -0.275 4.067 4.340 0.003 0.000 0.210 512 L C 2.155 178.931 176.870 -0.157 0.000 1.073 512 L CA 2.087 56.934 54.840 0.012 0.000 0.748 512 L CB -0.571 41.508 42.059 0.033 0.000 0.891 512 L HN 0.350 nan 8.230 nan 0.000 0.431 513 N N -1.155 117.349 118.700 -0.327 0.000 2.270 513 N HA -0.126 4.616 4.740 0.003 0.000 0.181 513 N C 1.868 177.271 175.510 -0.179 0.000 1.016 513 N CA 1.189 54.021 53.050 -0.363 0.000 0.870 513 N CB 0.053 38.117 38.487 -0.705 0.000 0.979 513 N HN 0.131 nan 8.380 nan 0.000 0.431 514 S N 0.525 116.153 115.700 -0.121 0.000 2.356 514 S HA -0.044 4.428 4.470 0.003 0.000 0.223 514 S C 1.901 176.453 174.600 -0.080 0.000 1.032 514 S CA 0.755 58.919 58.200 -0.059 0.000 1.005 514 S CB -0.251 62.921 63.200 -0.046 0.000 0.867 514 S HN 0.262 nan 8.310 nan 0.000 0.449 515 I N 1.453 121.976 120.570 -0.078 0.000 2.163 515 I HA -0.249 3.923 4.170 0.003 0.000 0.243 515 I C 2.569 178.637 176.117 -0.081 0.000 1.085 515 I CA 1.297 62.550 61.300 -0.077 0.000 1.347 515 I CB -0.278 37.674 38.000 -0.080 0.000 1.044 515 I HN 0.261 nan 8.210 nan 0.000 0.408 516 K N 1.340 121.685 120.400 -0.092 0.000 1.991 516 K HA -0.198 4.123 4.320 0.003 0.000 0.212 516 K C 2.189 178.746 176.600 -0.071 0.000 1.049 516 K CA 1.638 57.877 56.287 -0.081 0.000 0.932 516 K CB -0.212 32.231 32.500 -0.096 0.000 0.717 516 K HN 0.237 nan 8.250 nan 0.000 0.441 517 L N 0.833 122.000 121.223 -0.093 0.000 2.043 517 L HA -0.227 4.114 4.340 0.003 0.000 0.212 517 L C 2.577 179.367 176.870 -0.133 0.000 1.075 517 L CA 0.661 55.425 54.840 -0.126 0.000 0.752 517 L CB -0.580 41.358 42.059 -0.201 0.000 0.891 517 L HN 0.242 nan 8.230 nan 0.000 0.432 518 L N 0.138 121.285 121.223 -0.126 0.000 2.191 518 L HA -0.106 4.235 4.340 0.003 0.000 0.212 518 L C 2.627 179.490 176.870 -0.012 0.000 1.103 518 L CA 1.842 56.629 54.840 -0.088 0.000 0.769 518 L CB -0.889 41.117 42.059 -0.087 0.000 0.908 518 L HN 0.169 nan 8.230 nan 0.000 0.438 519 A N -0.939 121.870 122.820 -0.018 0.000 1.872 519 A HA -0.186 4.136 4.320 0.003 0.000 0.214 519 A C 2.155 179.756 177.584 0.027 0.000 1.187 519 A CA 1.478 53.515 52.037 -0.000 0.000 0.614 519 A CB -0.448 18.541 19.000 -0.019 0.000 0.826 519 A HN 0.509 nan 8.150 nan 0.000 0.442 520 E N -1.088 119.133 120.200 0.035 0.000 2.077 520 E HA -0.219 4.133 4.350 0.003 0.000 0.193 520 E C 2.005 178.662 176.600 0.095 0.000 0.989 520 E CA 1.526 57.959 56.400 0.056 0.000 0.800 520 E CB -0.283 29.451 29.700 0.056 0.000 0.746 520 E HN 0.747 nan 8.360 nan 0.000 0.452 521 H N 0.349 119.393 119.070 -0.043 0.000 2.270 521 H HA 0.040 4.598 4.556 0.003 0.000 0.299 521 H C 2.067 177.438 175.328 0.071 0.000 1.077 521 H CA 1.244 57.281 56.048 -0.019 0.000 1.294 521 H CB 0.099 29.804 29.762 -0.096 0.000 1.371 521 H HN -0.053 nan 8.280 nan 0.000 0.491 522 R N 0.187 120.786 120.500 0.166 0.000 2.139 522 R HA -0.084 4.257 4.340 0.003 0.000 0.243 522 R C 2.221 178.561 176.300 0.067 0.000 1.145 522 R CA 0.984 57.149 56.100 0.108 0.000 0.976 522 R CB -0.475 29.866 30.300 0.069 0.000 0.866 522 R HN 0.348 nan 8.270 nan 0.000 0.449 523 A N 1.150 124.002 122.820 0.053 0.000 2.014 523 A HA -0.094 4.228 4.320 0.003 0.000 0.218 523 A C 1.520 179.116 177.584 0.020 0.000 1.163 523 A CA 0.963 53.016 52.037 0.027 0.000 0.652 523 A CB -0.028 18.983 19.000 0.018 0.000 0.808 523 A HN 0.183 nan 8.150 nan 0.000 0.449 524 K N -0.762 119.660 120.400 0.036 0.000 2.520 524 K HA 0.277 4.598 4.320 0.003 0.000 0.205 524 K C 0.902 177.496 176.600 -0.010 0.000 1.035 524 K CA 0.362 56.665 56.287 0.026 0.000 1.188 524 K CB -0.132 32.400 32.500 0.054 0.000 0.894 524 K HN 0.561 nan 8.250 nan 0.000 0.497 525 G N 1.554 110.348 108.800 -0.009 0.000 2.168 525 G HA2 -0.264 3.697 3.960 0.003 0.000 0.263 525 G HA3 -0.264 3.697 3.960 0.003 0.000 0.263 525 G C -0.172 174.672 174.900 -0.094 0.000 0.977 525 G CA -0.069 44.996 45.100 -0.059 0.000 0.659 525 G HN 0.511 nan 8.290 nan 0.000 0.533 526 H N 0.685 119.748 119.070 -0.012 0.000 2.767 526 H HA 0.215 4.772 4.556 0.003 0.000 0.316 526 H C 0.905 176.272 175.328 0.065 0.000 1.059 526 H CA 0.235 56.298 56.048 0.026 0.000 1.461 526 H CB 0.677 30.454 29.762 0.025 0.000 1.475 526 H HN 0.372 nan 8.280 nan 0.000 0.531 527 Q N 2.496 122.387 119.800 0.151 0.000 2.600 527 Q HA 0.003 4.344 4.340 0.003 0.000 0.276 527 Q C 0.555 176.677 176.000 0.204 0.000 1.006 527 Q CA -0.084 55.811 55.803 0.154 0.000 0.942 527 Q CB -0.042 28.732 28.738 0.061 0.000 1.383 527 Q HN 0.471 nan 8.270 nan 0.000 0.414 528 T N -0.251 114.422 114.554 0.197 0.000 2.909 528 T HA 0.316 4.667 4.350 0.003 0.000 0.289 528 T C -0.527 174.212 174.700 0.065 0.000 1.005 528 T CA -0.412 61.779 62.100 0.152 0.000 1.084 528 T CB 1.034 70.017 68.868 0.192 0.000 0.975 528 T HN 0.214 nan 8.240 nan 0.000 0.509 529 K N 4.209 124.631 120.400 0.036 0.000 2.468 529 K HA 0.579 4.900 4.320 0.003 0.000 0.252 529 K C -1.512 175.098 176.600 0.017 0.000 0.932 529 K CA -0.858 55.391 56.287 -0.064 0.000 0.794 529 K CB 1.338 33.724 32.500 -0.190 0.000 1.241 529 K HN 0.627 nan 8.250 nan 0.000 0.428 530 L N 4.597 125.778 121.223 -0.070 0.000 2.341 530 L HA 0.496 4.838 4.340 0.003 0.000 0.278 530 L C -0.828 175.969 176.870 -0.121 0.000 1.005 530 L CA -0.938 53.916 54.840 0.023 0.000 0.818 530 L CB 1.369 43.426 42.059 -0.003 0.000 1.259 530 L HN 0.574 nan 8.230 nan 0.000 0.418 531 F N 2.640 122.504 119.950 -0.144 0.000 2.411 531 F HA 0.417 4.945 4.527 0.002 0.000 0.355 531 F C 0.151 175.898 175.800 -0.089 0.000 1.117 531 F CA -0.617 57.284 58.000 -0.165 0.000 1.139 531 F CB 1.509 40.417 39.000 -0.154 0.000 1.120 531 F HN 0.064 nan 8.300 nan 0.000 0.493 532 V N 3.629 123.517 119.914 -0.042 0.000 2.540 532 V HA 0.268 4.389 4.120 0.003 0.000 0.302 532 V C -0.098 176.126 176.094 0.216 0.000 1.035 532 V CA -1.019 61.278 62.300 -0.005 0.000 0.873 532 V CB 1.471 33.175 31.823 -0.199 0.000 0.992 532 V HN 0.693 nan 8.190 nan 0.000 0.428 533 H N 4.381 123.498 119.070 0.077 0.000 2.629 533 H HA 0.518 5.076 4.556 0.003 0.000 0.357 533 H C -0.718 174.698 175.328 0.145 0.000 1.121 533 H CA -0.563 55.550 56.048 0.108 0.000 1.406 533 H CB 1.150 30.959 29.762 0.078 0.000 1.456 533 H HN 0.369 nan 8.280 nan 0.000 0.579 534 L N 2.527 123.910 121.223 0.265 0.000 2.341 534 L HA 0.207 4.549 4.340 0.003 0.000 0.278 534 L C 0.460 177.397 176.870 0.112 0.000 1.005 534 L CA -0.750 54.197 54.840 0.179 0.000 0.818 534 L CB 1.817 43.967 42.059 0.151 0.000 1.259 534 L HN 0.695 nan 8.230 nan 0.000 0.418 535 S N 0.453 116.198 115.700 0.075 0.000 2.608 535 S HA 0.086 4.558 4.470 0.003 0.000 0.261 535 S C 1.249 175.846 174.600 -0.004 0.000 1.314 535 S CA -0.084 58.138 58.200 0.037 0.000 0.992 535 S CB 1.323 64.534 63.200 0.019 0.000 0.935 535 S HN 0.734 nan 8.310 nan 0.000 0.564 536 S N 0.988 116.675 115.700 -0.021 0.000 2.383 536 S HA -0.060 4.411 4.470 0.003 0.000 0.227 536 S C 2.075 176.560 174.600 -0.193 0.000 1.026 536 S CA 0.676 58.819 58.200 -0.094 0.000 0.981 536 S CB -1.371 61.806 63.200 -0.039 0.000 0.818 536 S HN 1.126 nan 8.310 nan 0.000 0.472 537 A N 2.084 124.827 122.820 -0.128 0.000 1.873 537 A HA -0.097 4.225 4.320 0.003 0.000 0.218 537 A C 2.493 179.998 177.584 -0.131 0.000 1.193 537 A CA 2.204 54.161 52.037 -0.133 0.000 0.629 537 A CB -1.421 17.528 19.000 -0.085 0.000 0.826 537 A HN 0.556 nan 8.150 nan 0.000 0.447 538 S N -0.594 115.050 115.700 -0.093 0.000 2.399 538 S HA -0.051 4.420 4.470 0.003 0.000 0.231 538 S C 1.800 176.342 174.600 -0.098 0.000 1.022 538 S CA 1.033 59.182 58.200 -0.086 0.000 0.983 538 S CB -0.407 62.765 63.200 -0.046 0.000 0.803 538 S HN 0.499 nan 8.310 nan 0.000 0.480 539 L N 1.100 122.259 121.223 -0.107 0.000 2.079 539 L HA -0.168 4.174 4.340 0.003 0.000 0.210 539 L C 1.706 178.484 176.870 -0.154 0.000 1.081 539 L CA 1.451 56.224 54.840 -0.112 0.000 0.752 539 L CB -0.230 41.761 42.059 -0.114 0.000 0.896 539 L HN 0.404 nan 8.230 nan 0.000 0.433 540 Q N -1.305 118.361 119.800 -0.222 0.000 2.246 540 Q HA 0.011 4.353 4.340 0.003 0.000 0.202 540 Q C -0.409 175.512 176.000 -0.132 0.000 0.883 540 Q CA -0.200 55.473 55.803 -0.217 0.000 0.952 540 Q CB 0.334 28.873 28.738 -0.332 0.000 1.078 540 Q HN 0.188 nan 8.270 nan 0.000 0.493 541 D N 0.635 120.969 120.400 -0.111 0.000 2.412 541 D HA 0.137 4.779 4.640 0.003 0.000 0.224 541 D C -1.941 174.320 176.300 -0.065 0.000 1.093 541 D CA -2.333 51.614 54.000 -0.088 0.000 0.850 541 D CB 1.599 42.340 40.800 -0.098 0.000 1.046 541 D HN -0.130 nan 8.370 nan 0.000 0.507 542 P HA 0.034 nan 4.420 nan 0.000 0.220 542 P C 1.224 178.513 177.300 -0.017 0.000 1.148 542 P CA 0.602 63.683 63.100 -0.031 0.000 0.803 542 P CB 0.341 32.027 31.700 -0.024 0.000 0.782 543 G N -0.694 108.093 108.800 -0.021 0.000 2.744 543 G HA2 -0.126 3.836 3.960 0.003 0.000 0.211 543 G HA3 -0.126 3.836 3.960 0.003 0.000 0.211 543 G C 1.273 176.198 174.900 0.041 0.000 1.143 543 G CA -0.011 45.092 45.100 0.006 0.000 0.788 543 G HN 0.195 nan 8.290 nan 0.000 0.534 544 L N 0.137 121.367 121.223 0.011 0.000 1.988 544 L HA 0.108 4.450 4.340 0.003 0.000 0.207 544 L C 2.510 179.457 176.870 0.128 0.000 1.071 544 L CA 1.343 56.215 54.840 0.052 0.000 0.744 544 L CB -0.651 41.389 42.059 -0.032 0.000 0.893 544 L HN 0.090 nan 8.230 nan 0.000 0.433 545 L N 0.134 121.374 121.223 0.030 0.000 1.997 545 L HA -0.167 4.174 4.340 0.003 0.000 0.216 545 L C -0.152 176.741 176.870 0.038 0.000 1.074 545 L CA 2.401 57.244 54.840 0.004 0.000 0.763 545 L CB -2.425 39.617 42.059 -0.028 0.000 0.890 545 L HN 0.241 nan 8.230 nan 0.000 0.434 546 P HA -0.211 nan 4.420 nan 0.000 0.215 546 P C 1.576 178.932 177.300 0.094 0.000 1.157 546 P CA 1.327 64.462 63.100 0.058 0.000 0.863 546 P CB -0.321 31.419 31.700 0.067 0.000 0.787 547 W N 0.161 121.442 121.300 -0.033 0.000 2.363 547 W HA -0.134 4.527 4.660 0.002 0.000 0.296 547 W C 1.996 178.502 176.519 -0.022 0.000 1.212 547 W CA 1.114 58.446 57.345 -0.023 0.000 1.260 547 W CB -0.819 28.630 29.460 -0.019 0.000 1.131 547 W HN -0.199 nan 8.180 nan 0.000 0.530 548 L N 0.667 121.935 121.223 0.074 0.000 2.046 548 L HA -0.072 4.270 4.340 0.003 0.000 0.208 548 L C 2.436 179.172 176.870 -0.224 0.000 1.077 548 L CA 2.116 56.867 54.840 -0.149 0.000 0.747 548 L CB -1.458 40.626 42.059 0.043 0.000 0.896 548 L HN 0.250 nan 8.230 nan 0.000 0.432 549 G N -0.593 108.131 108.800 -0.126 0.000 2.469 549 G HA2 -0.333 3.629 3.960 0.003 0.000 0.219 549 G HA3 -0.333 3.629 3.960 0.003 0.000 0.219 549 G C 1.613 176.420 174.900 -0.155 0.000 1.150 549 G CA 1.252 46.284 45.100 -0.114 0.000 0.763 549 G HN 0.413 nan 8.290 nan 0.000 0.561 550 V N 0.095 119.884 119.914 -0.208 0.000 2.788 550 V HA 0.347 4.468 4.120 0.003 0.000 0.251 550 V C 2.852 178.765 176.094 -0.303 0.000 1.068 550 V CA 1.783 63.954 62.300 -0.215 0.000 1.090 550 V CB -0.305 31.419 31.823 -0.165 0.000 0.710 550 V HN 0.416 nan 8.190 nan 0.000 0.467 551 A N 0.442 122.954 122.820 -0.513 0.000 1.933 551 A HA -0.032 4.290 4.320 0.003 0.000 0.218 551 A C 2.170 179.579 177.584 -0.292 0.000 1.175 551 A CA 2.070 53.789 52.037 -0.529 0.000 0.628 551 A CB -0.580 17.862 19.000 -0.931 0.000 0.814 551 A HN 0.600 nan 8.150 nan 0.000 0.444 552 L N -0.859 120.227 121.223 -0.229 0.000 2.005 552 L HA -0.170 4.172 4.340 0.003 0.000 0.207 552 L C 2.653 179.468 176.870 -0.091 0.000 1.072 552 L CA 1.901 56.669 54.840 -0.120 0.000 0.744 552 L CB -0.446 41.572 42.059 -0.068 0.000 0.895 552 L HN 0.406 nan 8.230 nan 0.000 0.433 553 K N 0.305 120.649 120.400 -0.094 0.000 2.032 553 K HA -0.202 4.120 4.320 0.003 0.000 0.209 553 K C 2.126 178.684 176.600 -0.069 0.000 1.048 553 K CA 1.405 57.652 56.287 -0.066 0.000 0.927 553 K CB -0.148 32.315 32.500 -0.062 0.000 0.712 553 K HN 0.274 nan 8.250 nan 0.000 0.441 554 A N 0.589 123.352 122.820 -0.096 0.000 2.032 554 A HA -0.144 4.177 4.320 0.003 0.000 0.221 554 A C 2.027 179.570 177.584 -0.068 0.000 1.165 554 A CA 2.042 54.029 52.037 -0.083 0.000 0.645 554 A CB -0.501 18.436 19.000 -0.106 0.000 0.807 554 A HN 0.466 nan 8.150 nan 0.000 0.453 555 A N -1.928 120.848 122.820 -0.074 0.000 2.348 555 A HA 0.434 4.756 4.320 0.003 0.000 0.224 555 A C 0.931 178.492 177.584 -0.040 0.000 1.227 555 A CA 0.296 52.299 52.037 -0.057 0.000 0.885 555 A CB -0.024 18.936 19.000 -0.067 0.000 0.933 555 A HN 0.403 nan 8.150 nan 0.000 0.506 556 R N -1.659 118.819 120.500 -0.037 0.000 3.251 556 R HA -0.173 4.169 4.340 0.003 0.000 0.249 556 R C -0.571 175.719 176.300 -0.016 0.000 0.949 556 R CA 0.424 56.511 56.100 -0.022 0.000 0.645 556 R CB -2.236 28.054 30.300 -0.017 0.000 1.065 556 R HN 0.409 nan 8.270 nan 0.000 0.452 557 L N 1.150 122.362 121.223 -0.019 0.000 2.360 557 L HA 0.337 4.678 4.340 0.003 0.000 0.276 557 L C -1.502 175.369 176.870 0.001 0.000 1.121 557 L CA -1.628 53.204 54.840 -0.013 0.000 0.845 557 L CB 0.449 42.494 42.059 -0.023 0.000 1.143 557 L HN 0.024 nan 8.230 nan 0.000 0.452 558 P HA 0.066 nan 4.420 nan 0.000 0.269 558 P C -2.544 174.756 177.300 -0.000 0.000 1.205 558 P CA -0.594 62.505 63.100 -0.002 0.000 0.780 558 P CB -0.350 31.353 31.700 0.005 0.000 0.858 559 P HA 0.024 nan 4.420 nan 0.000 0.269 559 P C -0.429 176.866 177.300 -0.008 0.000 1.209 559 P CA 0.268 63.350 63.100 -0.030 0.000 0.776 559 P CB 0.088 31.684 31.700 -0.174 0.000 0.876 560 E N 0.206 120.419 120.200 0.022 0.000 2.210 560 E HA -0.200 4.152 4.350 0.003 0.000 0.201 560 E C 0.085 176.628 176.600 -0.095 0.000 1.339 560 E CA 0.871 57.258 56.400 -0.022 0.000 0.699 560 E CB -2.075 27.616 29.700 -0.014 0.000 1.126 560 E HN 0.632 nan 8.360 nan 0.000 0.355 561 S N -1.437 114.210 115.700 -0.088 0.000 2.578 561 S HA 0.289 4.760 4.470 0.003 0.000 0.228 561 S C 0.231 174.724 174.600 -0.179 0.000 1.022 561 S CA -0.417 57.711 58.200 -0.119 0.000 0.967 561 S CB 0.609 63.774 63.200 -0.059 0.000 0.914 561 S HN 0.122 nan 8.310 nan 0.000 0.515 562 L N 2.273 123.377 121.223 -0.198 0.000 2.362 562 L HA 0.685 5.027 4.340 0.003 0.000 0.275 562 L C -1.225 175.395 176.870 -0.417 0.000 0.998 562 L CA -0.710 53.928 54.840 -0.337 0.000 0.820 562 L CB 2.143 44.026 42.059 -0.294 0.000 1.270 562 L HN 0.107 nan 8.230 nan 0.000 0.415 563 V N 4.539 124.061 119.914 -0.655 0.000 2.444 563 V HA 0.450 4.572 4.120 0.003 0.000 0.294 563 V C -0.574 175.188 176.094 -0.554 0.000 1.022 563 V CA -0.635 61.280 62.300 -0.642 0.000 0.850 563 V CB 1.379 32.393 31.823 -1.347 0.000 0.992 563 V HN 0.414 nan 8.190 nan 0.000 0.426 564 F N 2.982 122.862 119.950 -0.116 0.000 2.404 564 F HA 0.538 5.067 4.527 0.003 0.000 0.345 564 F C 0.457 176.274 175.800 0.027 0.000 1.110 564 F CA -0.106 57.886 58.000 -0.013 0.000 1.130 564 F CB 1.361 40.369 39.000 0.013 0.000 1.129 564 F HN 0.442 nan 8.300 nan 0.000 0.500 565 Q N 4.376 124.316 119.800 0.233 0.000 2.333 565 Q HA 0.629 4.971 4.340 0.003 0.000 0.268 565 Q C -1.499 174.578 176.000 0.129 0.000 1.007 565 Q CA -0.475 55.430 55.803 0.170 0.000 0.810 565 Q CB 1.171 30.012 28.738 0.172 0.000 1.264 565 Q HN 0.688 nan 8.270 nan 0.000 0.452 566 I N 2.776 123.413 120.570 0.112 0.000 2.433 566 I HA 0.279 4.450 4.170 0.003 0.000 0.292 566 I C 0.078 176.240 176.117 0.076 0.000 1.001 566 I CA -0.806 60.549 61.300 0.091 0.000 1.119 566 I CB 2.079 40.141 38.000 0.105 0.000 1.289 566 I HN 0.639 nan 8.210 nan 0.000 0.438 567 S N 3.763 119.496 115.700 0.054 0.000 2.562 567 S HA 0.081 4.552 4.470 0.003 0.000 0.281 567 S C 1.046 175.699 174.600 0.088 0.000 1.333 567 S CA -0.269 57.966 58.200 0.058 0.000 1.052 567 S CB 1.287 64.509 63.200 0.037 0.000 0.884 567 S HN 0.827 nan 8.310 nan 0.000 0.506 568 E N 2.946 123.206 120.200 0.101 0.000 2.065 568 E HA -0.247 4.105 4.350 0.003 0.000 0.201 568 E C 2.205 178.845 176.600 0.067 0.000 1.016 568 E CA 1.600 58.060 56.400 0.099 0.000 0.818 568 E CB -0.683 29.058 29.700 0.069 0.000 0.749 568 E HN 0.916 nan 8.360 nan 0.000 0.453 569 A N 1.227 124.077 122.820 0.051 0.000 1.892 569 A HA -0.282 4.040 4.320 0.003 0.000 0.218 569 A C 1.900 179.524 177.584 0.067 0.000 1.188 569 A CA 2.220 54.281 52.037 0.040 0.000 0.631 569 A CB -0.763 18.258 19.000 0.035 0.000 0.822 569 A HN 0.357 nan 8.150 nan 0.000 0.447 570 D N -0.193 120.270 120.400 0.105 0.000 2.084 570 D HA -0.025 4.617 4.640 0.003 0.000 0.196 570 D C 2.266 178.690 176.300 0.207 0.000 0.985 570 D CA 1.628 55.739 54.000 0.184 0.000 0.826 570 D CB -0.629 40.263 40.800 0.153 0.000 0.978 570 D HN 0.426 nan 8.370 nan 0.000 0.456 571 A N 0.292 123.200 122.820 0.146 0.000 2.024 571 A HA -0.161 4.160 4.320 0.003 0.000 0.220 571 A C 2.329 179.984 177.584 0.118 0.000 1.164 571 A CA 1.944 54.065 52.037 0.140 0.000 0.643 571 A CB -0.740 18.336 19.000 0.126 0.000 0.806 571 A HN 0.211 nan 8.150 nan 0.000 0.451 572 T N -0.317 114.286 114.554 0.081 0.000 2.770 572 T HA -0.066 4.286 4.350 0.003 0.000 0.263 572 T C 2.241 176.924 174.700 -0.028 0.000 1.039 572 T CA 1.580 63.703 62.100 0.038 0.000 1.142 572 T CB -0.256 68.621 68.868 0.015 0.000 0.868 572 T HN 0.503 nan 8.240 nan 0.000 0.435 573 S N 0.377 116.023 115.700 -0.091 0.000 2.419 573 S HA -0.046 4.425 4.470 0.003 0.000 0.233 573 S C 0.240 174.509 174.600 -0.552 0.000 1.016 573 S CA 0.949 58.938 58.200 -0.352 0.000 0.974 573 S CB -0.223 62.686 63.200 -0.484 0.000 0.786 573 S HN 0.574 nan 8.310 nan 0.000 0.492 574 Y N 0.200 120.509 120.300 0.015 0.000 2.473 574 Y HA 0.441 4.993 4.550 0.003 0.000 0.345 574 Y C 0.765 176.674 175.900 0.014 0.000 0.932 574 Y CA -0.526 57.579 58.100 0.009 0.000 1.124 574 Y CB -0.103 38.361 38.460 0.007 0.000 1.162 574 Y HN 0.039 nan 8.280 nan 0.000 0.629 575 L N 0.177 121.455 121.223 0.092 0.000 2.131 575 L HA -0.226 4.116 4.340 0.003 0.000 0.210 575 L C 1.899 178.805 176.870 0.059 0.000 1.092 575 L CA 1.561 56.450 54.840 0.081 0.000 0.759 575 L CB 0.069 42.160 42.059 0.054 0.000 0.903 575 L HN 0.450 nan 8.230 nan 0.000 0.435 576 K N -0.626 119.800 120.400 0.044 0.000 1.984 576 K HA -0.225 4.096 4.320 0.003 0.000 0.209 576 K C 1.969 178.595 176.600 0.043 0.000 1.046 576 K CA 1.371 57.671 56.287 0.022 0.000 0.934 576 K CB -0.387 32.125 32.500 0.019 0.000 0.717 576 K HN 0.247 nan 8.250 nan 0.000 0.438 577 Q N 0.949 120.792 119.800 0.071 0.000 2.096 577 Q HA -0.140 4.202 4.340 0.003 0.000 0.204 577 Q C 2.197 178.221 176.000 0.039 0.000 0.982 577 Q CA 2.031 57.861 55.803 0.044 0.000 0.850 577 Q CB -0.496 28.262 28.738 0.033 0.000 0.901 577 Q HN 0.453 nan 8.270 nan 0.000 0.422 578 A N 0.888 123.751 122.820 0.071 0.000 1.902 578 A HA -0.259 4.063 4.320 0.003 0.000 0.217 578 A C 2.017 179.637 177.584 0.060 0.000 1.181 578 A CA 1.764 53.842 52.037 0.069 0.000 0.623 578 A CB -0.533 18.528 19.000 0.102 0.000 0.818 578 A HN 0.305 nan 8.150 nan 0.000 0.443 579 K N -0.483 119.957 120.400 0.066 0.000 2.026 579 K HA -0.234 4.087 4.320 0.003 0.000 0.208 579 K C 2.246 178.867 176.600 0.036 0.000 1.048 579 K CA 1.823 58.149 56.287 0.065 0.000 0.929 579 K CB -0.249 32.292 32.500 0.068 0.000 0.713 579 K HN 0.614 nan 8.250 nan 0.000 0.439 580 Q N 0.640 120.453 119.800 0.022 0.000 2.030 580 Q HA -0.165 4.177 4.340 0.003 0.000 0.204 580 Q C 2.192 178.187 176.000 -0.007 0.000 0.986 580 Q CA 1.575 57.382 55.803 0.005 0.000 0.843 580 Q CB -0.200 28.538 28.738 -0.001 0.000 0.904 580 Q HN 0.340 nan 8.270 nan 0.000 0.420 581 L N 0.938 122.154 121.223 -0.012 0.000 2.012 581 L HA -0.191 4.151 4.340 0.003 0.000 0.210 581 L C 2.267 179.115 176.870 -0.038 0.000 1.073 581 L CA 2.491 57.307 54.840 -0.040 0.000 0.748 581 L CB -1.090 40.941 42.059 -0.046 0.000 0.891 581 L HN 0.471 nan 8.230 nan 0.000 0.431 582 T N -3.329 111.222 114.554 -0.004 0.000 2.915 582 T HA -0.213 4.139 4.350 0.003 0.000 0.269 582 T C 1.753 176.457 174.700 0.007 0.000 1.071 582 T CA 1.072 63.178 62.100 0.011 0.000 1.132 582 T CB -0.237 68.655 68.868 0.041 0.000 0.878 582 T HN 0.400 nan 8.240 nan 0.000 0.479 583 Q N 0.945 120.747 119.800 0.004 0.000 2.046 583 Q HA 0.073 4.414 4.340 0.003 0.000 0.200 583 Q C 2.759 178.748 176.000 -0.019 0.000 0.975 583 Q CA 1.452 57.255 55.803 -0.000 0.000 0.836 583 Q CB -0.654 28.087 28.738 0.004 0.000 0.896 583 Q HN 0.693 nan 8.270 nan 0.000 0.428 584 G N 0.672 109.453 108.800 -0.032 0.000 2.446 584 G HA2 -0.246 3.715 3.960 0.003 0.000 0.217 584 G HA3 -0.246 3.715 3.960 0.003 0.000 0.217 584 G C 1.352 176.214 174.900 -0.063 0.000 1.168 584 G CA 0.685 45.755 45.100 -0.051 0.000 0.771 584 G HN 0.203 nan 8.290 nan 0.000 0.551 585 L N 0.703 121.890 121.223 -0.061 0.000 2.046 585 L HA -0.072 4.270 4.340 0.003 0.000 0.208 585 L C 3.439 180.303 176.870 -0.010 0.000 1.077 585 L CA 0.945 55.759 54.840 -0.044 0.000 0.747 585 L CB -0.514 41.531 42.059 -0.024 0.000 0.896 585 L HN 0.309 nan 8.230 nan 0.000 0.432 586 A N 0.568 123.386 122.820 -0.004 0.000 1.859 586 A HA -0.305 4.016 4.320 0.003 0.000 0.217 586 A C 2.467 180.024 177.584 -0.044 0.000 1.198 586 A CA 2.830 54.870 52.037 0.004 0.000 0.629 586 A CB -1.300 17.705 19.000 0.008 0.000 0.830 586 A HN 0.526 nan 8.150 nan 0.000 0.446 587 T N -1.771 112.737 114.554 -0.076 0.000 2.849 587 T HA -0.052 4.300 4.350 0.003 0.000 0.270 587 T C 1.381 175.904 174.700 -0.294 0.000 1.066 587 T CA 1.569 63.585 62.100 -0.141 0.000 1.130 587 T CB -0.474 68.335 68.868 -0.099 0.000 0.864 587 T HN 0.288 nan 8.240 nan 0.000 0.481 588 L N 0.667 121.760 121.223 -0.218 0.000 2.629 588 L HA 0.219 4.560 4.340 0.003 0.000 0.230 588 L C 0.264 177.014 176.870 -0.201 0.000 1.151 588 L CA -0.157 54.538 54.840 -0.242 0.000 0.924 588 L CB -0.637 41.361 42.059 -0.100 0.000 1.137 588 L HN 0.428 nan 8.230 nan 0.000 0.457 589 H N -2.695 116.384 119.070 0.014 0.000 2.820 589 H HA -0.169 4.388 4.556 0.003 0.000 0.295 589 H C 0.062 175.407 175.328 0.029 0.000 1.187 589 H CA 0.292 56.349 56.048 0.016 0.000 1.144 589 H CB -2.383 27.383 29.762 0.007 0.000 1.354 589 H HN 0.333 nan 8.280 nan 0.000 0.395 590 C N 1.023 120.398 119.300 0.125 0.000 2.391 590 C HA 0.464 4.926 4.460 0.003 0.000 0.339 590 C C 1.130 176.197 174.990 0.128 0.000 1.205 590 C CA -0.641 58.468 59.018 0.151 0.000 1.937 590 C CB 1.972 29.877 27.740 0.275 0.000 2.341 590 C HN 0.451 nan 8.230 nan 0.000 0.516 591 Q N 0.750 120.609 119.800 0.098 0.000 2.166 591 Q HA 0.801 5.142 4.340 0.003 0.000 0.226 591 Q C -0.434 175.650 176.000 0.140 0.000 0.989 591 Q CA -0.510 55.352 55.803 0.099 0.000 0.966 591 Q CB 1.560 30.361 28.738 0.105 0.000 1.173 591 Q HN 0.875 nan 8.270 nan 0.000 0.509 592 A N -0.273 122.641 122.820 0.156 0.000 2.594 592 A HA 0.896 5.217 4.320 0.003 0.000 0.291 592 A C -1.828 175.884 177.584 0.212 0.000 1.105 592 A CA -0.255 51.885 52.037 0.171 0.000 0.694 592 A CB 1.834 20.925 19.000 0.153 0.000 1.291 592 A HN 0.670 nan 8.150 nan 0.000 0.410 593 A N 0.461 123.396 122.820 0.191 0.000 2.572 593 A HA 0.716 5.038 4.320 0.003 0.000 0.295 593 A C -1.436 176.240 177.584 0.153 0.000 1.072 593 A CA -0.415 51.752 52.037 0.217 0.000 0.691 593 A CB 0.969 20.143 19.000 0.290 0.000 1.291 593 A HN 0.751 nan 8.150 nan 0.000 0.404 594 I N 2.279 122.921 120.570 0.120 0.000 2.354 594 I HA 0.465 4.637 4.170 0.003 0.000 0.292 594 I C 0.710 176.906 176.117 0.133 0.000 0.989 594 I CA -0.171 61.202 61.300 0.122 0.000 1.188 594 I CB 1.093 39.176 38.000 0.138 0.000 1.342 594 I HN 0.770 nan 8.210 nan 0.000 0.457 595 S N 4.400 120.174 115.700 0.123 0.000 2.718 595 S HA 0.523 4.995 4.470 0.003 0.000 0.300 595 S C -0.114 174.575 174.600 0.150 0.000 1.117 595 S CA -0.564 57.703 58.200 0.112 0.000 1.002 595 S CB 1.632 64.849 63.200 0.028 0.000 1.092 595 S HN 0.564 nan 8.310 nan 0.000 0.542 596 Q N -0.950 118.949 119.800 0.164 0.000 2.457 596 Q HA -0.196 4.146 4.340 0.003 0.000 0.283 596 Q C -0.722 175.399 176.000 0.201 0.000 1.234 596 Q CA 0.651 56.560 55.803 0.177 0.000 0.877 596 Q CB -2.074 26.734 28.738 0.116 0.000 1.250 596 Q HN 0.601 nan 8.270 nan 0.000 0.481 597 F N 0.264 120.261 119.950 0.078 0.000 2.471 597 F HA 0.413 4.941 4.527 0.002 0.000 0.353 597 F C 1.556 177.409 175.800 0.088 0.000 1.113 597 F CA 1.566 59.581 58.000 0.024 0.000 1.262 597 F CB 0.808 39.773 39.000 -0.059 0.000 1.146 597 F HN 0.248 nan 8.300 nan 0.000 0.578 598 G N 2.885 111.224 108.800 -0.768 0.000 2.148 598 G HA2 -0.248 3.713 3.960 0.003 0.000 0.203 598 G HA3 -0.248 3.713 3.960 0.003 0.000 0.203 598 G C 0.472 175.386 174.900 0.025 0.000 0.993 598 G CA -0.001 44.831 45.100 -0.447 0.000 0.661 598 G HN 0.852 nan 8.290 nan 0.000 0.518 599 C N 1.514 120.783 119.300 -0.051 0.000 2.865 599 C HA 0.519 4.981 4.460 0.003 0.000 0.280 599 C C 2.133 177.089 174.990 -0.056 0.000 1.255 599 C CA 0.581 59.585 59.018 -0.024 0.000 1.705 599 C CB -0.811 26.915 27.740 -0.024 0.000 2.080 599 C HN 0.899 nan 8.230 nan 0.000 0.591 600 S N 0.682 116.322 115.700 -0.100 0.000 2.626 600 S HA 0.363 4.834 4.470 0.003 0.000 0.257 600 S C 0.914 175.485 174.600 -0.049 0.000 1.288 600 S CA -0.361 57.795 58.200 -0.073 0.000 0.980 600 S CB 0.434 63.583 63.200 -0.085 0.000 0.975 600 S HN 0.334 nan 8.310 nan 0.000 0.577 601 L N 0.494 121.701 121.223 -0.026 0.000 1.976 601 L HA -0.006 4.336 4.340 0.003 0.000 0.209 601 L C 0.833 177.710 176.870 0.011 0.000 1.071 601 L CA 1.226 56.063 54.840 -0.004 0.000 0.746 601 L CB -0.295 41.765 42.059 0.001 0.000 0.890 601 L HN 0.661 nan 8.230 nan 0.000 0.432 602 N N -1.190 117.519 118.700 0.015 0.000 2.844 602 N HA 0.171 4.912 4.740 0.003 0.000 0.268 602 N C -2.027 173.507 175.510 0.040 0.000 1.574 602 N CA -0.915 52.168 53.050 0.054 0.000 0.838 602 N CB 1.292 39.822 38.487 0.071 0.000 1.177 602 N HN -0.065 nan 8.380 nan 0.000 0.495 603 P HA -0.146 nan 4.420 nan 0.000 0.217 603 P C 1.067 178.322 177.300 -0.075 0.000 1.158 603 P CA 1.379 64.288 63.100 -0.319 0.000 0.887 603 P CB 0.070 31.272 31.700 -0.830 0.000 0.792 604 F N -1.066 118.961 119.950 0.128 0.000 2.604 604 F HA -0.051 4.477 4.527 0.002 0.000 0.298 604 F C 2.000 177.854 175.800 0.090 0.000 1.131 604 F CA 0.956 59.077 58.000 0.200 0.000 1.457 604 F CB -1.005 38.084 39.000 0.147 0.000 1.095 604 F HN -0.002 nan 8.300 nan 0.000 0.574 605 N N 0.202 119.015 118.700 0.188 0.000 2.080 605 N HA -0.152 4.589 4.740 0.003 0.000 0.189 605 N C 2.149 177.664 175.510 0.007 0.000 1.036 605 N CA 0.899 54.000 53.050 0.085 0.000 0.846 605 N CB -0.301 38.241 38.487 0.092 0.000 1.015 605 N HN 0.219 nan 8.380 nan 0.000 0.423 606 A N 0.973 123.841 122.820 0.081 0.000 2.032 606 A HA -0.130 4.192 4.320 0.003 0.000 0.221 606 A C 1.923 179.539 177.584 0.053 0.000 1.165 606 A CA 1.156 53.264 52.037 0.119 0.000 0.645 606 A CB -0.495 18.587 19.000 0.138 0.000 0.807 606 A HN 0.147 nan 8.150 nan 0.000 0.453 607 L N -0.404 120.848 121.223 0.048 0.000 2.275 607 L HA -0.112 4.230 4.340 0.003 0.000 0.215 607 L C 2.232 179.073 176.870 -0.048 0.000 1.119 607 L CA 1.719 56.574 54.840 0.025 0.000 0.790 607 L CB -0.498 41.596 42.059 0.059 0.000 0.919 607 L HN 0.372 nan 8.230 nan 0.000 0.443 608 K N -1.238 119.050 120.400 -0.187 0.000 2.097 608 K HA -0.137 4.184 4.320 0.003 0.000 0.206 608 K C 1.839 178.295 176.600 -0.241 0.000 1.049 608 K CA 1.261 57.381 56.287 -0.279 0.000 0.933 608 K CB -0.220 32.001 32.500 -0.466 0.000 0.717 608 K HN 0.447 nan 8.250 nan 0.000 0.442 609 H N -0.107 118.996 119.070 0.054 0.000 2.525 609 H HA 0.159 4.715 4.556 0.002 0.000 0.275 609 H C 0.848 176.199 175.328 0.039 0.000 0.984 609 H CA 0.284 56.357 56.048 0.043 0.000 1.264 609 H CB 0.047 29.834 29.762 0.043 0.000 1.432 609 H HN 0.043 nan 8.280 nan 0.000 0.549 610 L N 1.408 122.701 121.223 0.116 0.000 2.421 610 L HA 0.229 4.571 4.340 0.003 0.000 0.263 610 L C 0.188 177.090 176.870 0.053 0.000 1.122 610 L CA -0.259 54.633 54.840 0.088 0.000 0.804 610 L CB 1.077 43.186 42.059 0.084 0.000 1.150 610 L HN -0.075 nan 8.230 nan 0.000 0.457 611 T N 2.037 116.620 114.554 0.048 0.000 3.042 611 T HA 0.427 4.778 4.350 0.003 0.000 0.356 611 T C -0.331 174.391 174.700 0.037 0.000 1.233 611 T CA -0.446 61.674 62.100 0.033 0.000 1.038 611 T CB 0.361 69.247 68.868 0.030 0.000 1.089 611 T HN 0.400 nan 8.240 nan 0.000 0.531 612 V N 1.552 121.479 119.914 0.023 0.000 2.638 612 V HA 0.555 4.676 4.120 0.003 0.000 0.306 612 V C 0.111 176.190 176.094 -0.025 0.000 1.052 612 V CA -0.981 61.339 62.300 0.032 0.000 0.885 612 V CB 2.137 33.986 31.823 0.043 0.000 0.999 612 V HN 0.370 nan 8.190 nan 0.000 0.424 613 Q N 3.144 122.913 119.800 -0.050 0.000 2.302 613 Q HA 0.429 4.771 4.340 0.003 0.000 0.202 613 Q C -0.356 175.402 176.000 -0.403 0.000 0.936 613 Q CA 1.230 56.868 55.803 -0.276 0.000 0.886 613 Q CB 0.121 28.590 28.738 -0.449 0.000 0.986 613 Q HN 0.809 nan 8.270 nan 0.000 0.487 614 F N 0.085 120.043 119.950 0.013 0.000 2.495 614 F HA 0.462 4.991 4.527 0.003 0.000 0.327 614 F C -0.239 175.550 175.800 -0.018 0.000 1.103 614 F CA -1.182 56.843 58.000 0.042 0.000 0.949 614 F CB 1.441 40.530 39.000 0.148 0.000 1.142 614 F HN -0.181 nan 8.300 nan 0.000 0.457 615 I N 2.913 123.549 120.570 0.109 0.000 2.410 615 I HA 0.245 4.416 4.170 0.003 0.000 0.286 615 I C -0.468 175.664 176.117 0.024 0.000 1.009 615 I CA -0.906 60.348 61.300 -0.078 0.000 1.111 615 I CB 1.740 39.473 38.000 -0.445 0.000 1.262 615 I HN 0.572 nan 8.210 nan 0.000 0.443 616 K N 7.813 128.255 120.400 0.071 0.000 2.292 616 K HA 0.405 4.726 4.320 0.003 0.000 0.270 616 K C -0.129 176.565 176.600 0.156 0.000 1.062 616 K CA -0.521 55.825 56.287 0.099 0.000 0.916 616 K CB 1.023 33.563 32.500 0.067 0.000 1.166 616 K HN 0.639 nan 8.250 nan 0.000 0.458 617 I N 1.627 122.296 120.570 0.165 0.000 2.638 617 I HA 0.196 4.367 4.170 0.003 0.000 0.286 617 I C -0.134 176.164 176.117 0.301 0.000 1.088 617 I CA -0.058 61.380 61.300 0.229 0.000 1.397 617 I CB 0.998 39.055 38.000 0.094 0.000 1.414 617 I HN 0.704 nan 8.210 nan 0.000 0.566 618 D N 3.890 124.529 120.400 0.398 0.000 2.443 618 D HA 0.202 4.844 4.640 0.003 0.000 0.239 618 D C 1.471 177.991 176.300 0.368 0.000 1.136 618 D CA 0.834 55.049 54.000 0.359 0.000 0.879 618 D CB 1.226 42.207 40.800 0.302 0.000 1.195 618 D HN 0.768 nan 8.370 nan 0.000 0.443 619 G N 1.476 110.446 108.800 0.283 0.000 2.498 619 G HA2 -0.246 3.715 3.960 0.003 0.000 0.219 619 G HA3 -0.246 3.715 3.960 0.003 0.000 0.219 619 G C 1.470 176.340 174.900 -0.050 0.000 1.119 619 G CA 0.892 46.096 45.100 0.174 0.000 0.766 619 G HN 0.546 nan 8.290 nan 0.000 0.552 620 S N 0.182 115.825 115.700 -0.095 0.000 2.442 620 S HA -0.015 4.457 4.470 0.003 0.000 0.236 620 S C 1.831 176.297 174.600 -0.225 0.000 1.007 620 S CA 0.558 58.624 58.200 -0.224 0.000 0.965 620 S CB -0.497 62.509 63.200 -0.322 0.000 0.773 620 S HN 0.227 nan 8.310 nan 0.000 0.504 621 F N 1.389 121.346 119.950 0.011 0.000 2.661 621 F HA 0.223 4.751 4.527 0.002 0.000 0.298 621 F C 1.628 177.448 175.800 0.034 0.000 1.137 621 F CA 0.158 58.177 58.000 0.031 0.000 1.454 621 F CB 0.027 39.065 39.000 0.063 0.000 1.103 621 F HN 0.113 nan 8.300 nan 0.000 0.577 622 V N -0.723 119.291 119.914 0.167 0.000 3.542 622 V HA 0.080 4.202 4.120 0.003 0.000 0.296 622 V C 0.364 176.483 176.094 0.043 0.000 1.364 622 V CA 0.045 62.420 62.300 0.125 0.000 1.118 622 V CB -0.812 31.112 31.823 0.168 0.000 0.972 622 V HN 0.149 nan 8.190 nan 0.000 0.430 623 Q N 0.292 120.088 119.800 -0.008 0.000 2.230 623 Q HA 0.308 4.650 4.340 0.003 0.000 0.253 623 Q C -0.217 175.772 176.000 -0.019 0.000 0.919 623 Q CA -0.509 55.269 55.803 -0.041 0.000 0.908 623 Q CB 0.946 29.627 28.738 -0.095 0.000 1.245 623 Q HN 0.220 nan 8.270 nan 0.000 0.437 624 D N 1.444 121.834 120.400 -0.017 0.000 2.723 624 D HA -0.206 4.436 4.640 0.003 0.000 0.236 624 D C 0.392 176.696 176.300 0.008 0.000 1.138 624 D CA 0.590 54.585 54.000 -0.009 0.000 0.676 624 D CB -0.743 40.045 40.800 -0.019 0.000 1.069 624 D HN 0.625 nan 8.370 nan 0.000 0.430 625 L N 0.411 121.645 121.223 0.018 0.000 2.201 625 L HA -0.175 4.166 4.340 0.003 0.000 0.212 625 L C 2.529 179.413 176.870 0.024 0.000 1.105 625 L CA 1.258 56.116 54.840 0.030 0.000 0.775 625 L CB -0.325 41.757 42.059 0.039 0.000 0.913 625 L HN 0.307 nan 8.230 nan 0.000 0.440 626 N N -0.099 118.611 118.700 0.016 0.000 2.132 626 N HA -0.227 4.515 4.740 0.003 0.000 0.191 626 N C 0.580 176.098 175.510 0.014 0.000 1.015 626 N CA 1.004 54.062 53.050 0.013 0.000 0.864 626 N CB -0.496 37.995 38.487 0.008 0.000 1.006 626 N HN 0.379 nan 8.380 nan 0.000 0.430 627 Q N 1.205 121.013 119.800 0.013 0.000 2.289 627 Q HA 0.040 4.381 4.340 0.003 0.000 0.273 627 Q C 1.617 177.628 176.000 0.019 0.000 1.029 627 Q CA 0.044 55.855 55.803 0.012 0.000 0.896 627 Q CB 1.920 30.663 28.738 0.009 0.000 1.182 627 Q HN 0.291 nan 8.270 nan 0.000 0.385 628 V N 1.499 121.423 119.914 0.017 0.000 2.490 628 V HA -0.242 3.880 4.120 0.003 0.000 0.250 628 V C 1.760 177.868 176.094 0.023 0.000 1.061 628 V CA 2.217 64.529 62.300 0.019 0.000 1.064 628 V CB -0.289 31.543 31.823 0.015 0.000 0.670 628 V HN 0.888 nan 8.190 nan 0.000 0.461 629 E N 0.845 121.058 120.200 0.022 0.000 2.077 629 E HA -0.265 4.087 4.350 0.003 0.000 0.193 629 E C 2.012 178.637 176.600 0.042 0.000 0.989 629 E CA 1.869 58.286 56.400 0.027 0.000 0.800 629 E CB -0.280 29.433 29.700 0.022 0.000 0.746 629 E HN 0.859 nan 8.360 nan 0.000 0.452 630 N N 0.050 118.775 118.700 0.043 0.000 2.166 630 N HA -0.187 4.555 4.740 0.003 0.000 0.186 630 N C 1.978 177.536 175.510 0.079 0.000 1.019 630 N CA 0.891 53.981 53.050 0.066 0.000 0.856 630 N CB -0.053 38.463 38.487 0.048 0.000 0.993 630 N HN 0.157 nan 8.380 nan 0.000 0.426 631 Q N 0.779 120.612 119.800 0.055 0.000 2.061 631 Q HA -0.169 4.173 4.340 0.003 0.000 0.204 631 Q C 1.696 177.721 176.000 0.042 0.000 0.984 631 Q CA 1.274 57.105 55.803 0.048 0.000 0.846 631 Q CB 0.202 28.960 28.738 0.034 0.000 0.902 631 Q HN 0.386 nan 8.270 nan 0.000 0.421 632 E N 0.169 120.392 120.200 0.038 0.000 2.047 632 E HA -0.172 4.179 4.350 0.003 0.000 0.191 632 E C 2.122 178.747 176.600 0.042 0.000 0.987 632 E CA 0.986 57.404 56.400 0.029 0.000 0.799 632 E CB -0.266 29.449 29.700 0.025 0.000 0.752 632 E HN 0.468 nan 8.360 nan 0.000 0.449 633 I N 1.533 122.147 120.570 0.073 0.000 2.151 633 I HA -0.289 3.883 4.170 0.003 0.000 0.243 633 I C 2.733 178.911 176.117 0.101 0.000 1.080 633 I CA 1.042 62.411 61.300 0.114 0.000 1.339 633 I CB -0.353 37.758 38.000 0.183 0.000 1.039 633 I HN 0.091 nan 8.210 nan 0.000 0.409 634 L N 0.815 122.104 121.223 0.110 0.000 1.994 634 L HA -0.259 4.083 4.340 0.003 0.000 0.208 634 L C 2.675 179.544 176.870 -0.001 0.000 1.071 634 L CA 1.891 56.767 54.840 0.061 0.000 0.745 634 L CB -0.375 41.739 42.059 0.092 0.000 0.892 634 L HN 0.238 nan 8.230 nan 0.000 0.431 635 K N -0.656 119.743 120.400 -0.001 0.000 2.063 635 K HA -0.179 4.142 4.320 0.003 0.000 0.208 635 K C 1.899 178.469 176.600 -0.050 0.000 1.048 635 K CA 1.406 57.669 56.287 -0.039 0.000 0.928 635 K CB -0.412 32.069 32.500 -0.032 0.000 0.713 635 K HN 0.525 nan 8.250 nan 0.000 0.442 636 G N 1.293 110.080 108.800 -0.021 0.000 2.402 636 G HA2 -0.233 3.729 3.960 0.003 0.000 0.216 636 G HA3 -0.233 3.729 3.960 0.003 0.000 0.216 636 G C 1.432 176.329 174.900 -0.006 0.000 1.162 636 G CA 0.300 45.389 45.100 -0.019 0.000 0.777 636 G HN 0.163 nan 8.290 nan 0.000 0.539 637 L N 0.108 121.337 121.223 0.010 0.000 1.970 637 L HA -0.054 4.287 4.340 0.003 0.000 0.212 637 L C 2.893 179.805 176.870 0.071 0.000 1.071 637 L CA 1.347 56.224 54.840 0.062 0.000 0.751 637 L CB -0.280 41.716 42.059 -0.106 0.000 0.889 637 L HN 0.210 nan 8.230 nan 0.000 0.432 638 I N -0.105 120.446 120.570 -0.031 0.000 2.248 638 I HA -0.343 3.829 4.170 0.003 0.000 0.248 638 I C 2.705 178.714 176.117 -0.179 0.000 1.107 638 I CA 1.282 62.519 61.300 -0.105 0.000 1.373 638 I CB -0.446 37.438 38.000 -0.194 0.000 1.055 638 I HN 0.349 nan 8.210 nan 0.000 0.418 639 A N 0.372 123.111 122.820 -0.134 0.000 1.873 639 A HA -0.204 4.118 4.320 0.003 0.000 0.215 639 A C 2.213 179.784 177.584 -0.022 0.000 1.186 639 A CA 1.561 53.529 52.037 -0.115 0.000 0.616 639 A CB -0.554 18.391 19.000 -0.092 0.000 0.823 639 A HN 0.451 nan 8.150 nan 0.000 0.442 640 E N -0.073 120.120 120.200 -0.011 0.000 2.110 640 E HA -0.165 4.187 4.350 0.003 0.000 0.193 640 E C 1.917 178.589 176.600 0.119 0.000 0.988 640 E CA 1.155 57.518 56.400 -0.062 0.000 0.804 640 E CB -0.326 29.195 29.700 -0.298 0.000 0.745 640 E HN 0.627 nan 8.360 nan 0.000 0.458 641 L N 0.226 121.611 121.223 0.270 0.000 2.056 641 L HA -0.162 4.180 4.340 0.003 0.000 0.207 641 L C 2.288 179.308 176.870 0.249 0.000 1.078 641 L CA 1.052 56.070 54.840 0.297 0.000 0.749 641 L CB -0.371 41.819 42.059 0.219 0.000 0.901 641 L HN 0.145 nan 8.230 nan 0.000 0.433 642 H N -1.000 118.082 119.070 0.021 0.000 2.491 642 H HA -0.141 4.416 4.556 0.002 0.000 0.290 642 H C 2.040 177.361 175.328 -0.013 0.000 1.050 642 H CA 0.945 56.989 56.048 -0.007 0.000 1.309 642 H CB 0.003 29.752 29.762 -0.022 0.000 1.392 642 H HN 0.243 nan 8.280 nan 0.000 0.554 643 E N 0.761 121.027 120.200 0.111 0.000 2.072 643 E HA -0.109 4.242 4.350 0.003 0.000 0.191 643 E C 1.183 177.799 176.600 0.026 0.000 0.985 643 E CA 0.943 57.365 56.400 0.036 0.000 0.801 643 E CB 0.110 29.803 29.700 -0.011 0.000 0.750 643 E HN 0.379 nan 8.360 nan 0.000 0.452 644 Q N 0.268 120.101 119.800 0.055 0.000 2.253 644 Q HA 0.035 4.377 4.340 0.003 0.000 0.210 644 Q C -0.376 175.631 176.000 0.012 0.000 0.907 644 Q CA 0.180 56.013 55.803 0.050 0.000 0.948 644 Q CB 0.255 29.068 28.738 0.125 0.000 1.033 644 Q HN 0.413 nan 8.270 nan 0.000 0.471 645 Q N 0.485 120.279 119.800 -0.011 0.000 2.453 645 Q HA -0.162 4.179 4.340 0.003 0.000 0.294 645 Q C -0.596 175.343 176.000 -0.101 0.000 1.295 645 Q CA 0.775 56.540 55.803 -0.063 0.000 0.853 645 Q CB -0.703 28.003 28.738 -0.053 0.000 1.193 645 Q HN 0.111 nan 8.270 nan 0.000 0.461 646 K N 0.612 120.954 120.400 -0.097 0.000 2.123 646 K HA 0.507 4.828 4.320 0.003 0.000 0.259 646 K C 0.073 176.561 176.600 -0.186 0.000 0.960 646 K CA -0.707 55.504 56.287 -0.127 0.000 0.872 646 K CB 1.054 33.501 32.500 -0.089 0.000 1.079 646 K HN 0.167 nan 8.250 nan 0.000 0.440 647 L N 2.104 123.220 121.223 -0.178 0.000 2.281 647 L HA 0.219 4.561 4.340 0.003 0.000 0.285 647 L C 0.556 177.520 176.870 0.157 0.000 1.074 647 L CA -0.585 54.221 54.840 -0.057 0.000 0.817 647 L CB 0.948 43.004 42.059 -0.005 0.000 1.168 647 L HN 0.606 nan 8.230 nan 0.000 0.434 648 S N 4.288 120.128 115.700 0.233 0.000 2.513 648 S HA 0.643 5.115 4.470 0.003 0.000 0.276 648 S C -0.413 174.379 174.600 0.319 0.000 1.254 648 S CA -0.718 57.642 58.200 0.268 0.000 1.053 648 S CB 1.102 64.501 63.200 0.331 0.000 0.958 648 S HN 0.458 nan 8.310 nan 0.000 0.491 649 I N 3.202 123.913 120.570 0.234 0.000 2.382 649 I HA 0.343 4.515 4.170 0.003 0.000 0.286 649 I C -1.017 175.181 176.117 0.135 0.000 1.002 649 I CA -1.017 60.397 61.300 0.191 0.000 1.135 649 I CB 1.914 39.951 38.000 0.062 0.000 1.288 649 I HN 0.416 nan 8.210 nan 0.000 0.448 650 V N 8.458 128.456 119.914 0.140 0.000 2.357 650 V HA 0.387 4.509 4.120 0.003 0.000 0.284 650 V C -2.123 174.043 176.094 0.121 0.000 1.018 650 V CA -1.504 60.879 62.300 0.138 0.000 0.841 650 V CB 1.370 33.276 31.823 0.138 0.000 0.991 650 V HN 0.553 nan 8.190 nan 0.000 0.437 651 P HA 0.545 nan 4.420 nan 0.000 0.297 651 P C -0.195 177.218 177.300 0.189 0.000 1.307 651 P CA -0.758 62.376 63.100 0.057 0.000 0.773 651 P CB 0.428 32.125 31.700 -0.005 0.000 1.265 652 F N -3.886 116.110 119.950 0.077 0.000 3.080 652 F HA -0.163 4.366 4.527 0.002 0.000 0.292 652 F C 0.013 175.859 175.800 0.076 0.000 0.891 652 F CA 0.182 58.229 58.000 0.080 0.000 1.086 652 F CB -2.459 36.583 39.000 0.069 0.000 1.095 652 F HN -0.111 nan 8.300 nan 0.000 0.633 653 V N 1.614 121.634 119.914 0.177 0.000 2.397 653 V HA 0.069 4.190 4.120 0.003 0.000 0.262 653 V C 1.132 177.321 176.094 0.158 0.000 1.047 653 V CA 0.281 62.661 62.300 0.134 0.000 1.003 653 V CB 0.924 32.815 31.823 0.113 0.000 1.037 653 V HN 0.220 nan 8.190 nan 0.000 0.480 654 E N 2.512 122.774 120.200 0.103 0.000 2.526 654 E HA 0.177 4.528 4.350 0.003 0.000 0.208 654 E C 0.502 177.096 176.600 -0.009 0.000 0.997 654 E CA 0.192 56.681 56.400 0.148 0.000 0.961 654 E CB 1.079 30.871 29.700 0.154 0.000 1.030 654 E HN 0.759 nan 8.360 nan 0.000 0.483 655 S N -1.474 114.000 115.700 -0.376 0.000 2.596 655 S HA 0.645 5.117 4.470 0.003 0.000 0.270 655 S C 0.803 174.833 174.600 -0.951 0.000 1.155 655 S CA -0.260 57.537 58.200 -0.671 0.000 0.827 655 S CB 1.628 64.697 63.200 -0.218 0.000 1.130 655 S HN -0.070 nan 8.310 nan 0.000 0.467 656 A N 1.659 123.999 122.820 -0.801 0.000 1.902 656 A HA 0.005 4.327 4.320 0.003 0.000 0.217 656 A C 2.381 179.859 177.584 -0.176 0.000 1.181 656 A CA 2.302 54.128 52.037 -0.352 0.000 0.623 656 A CB -1.511 17.457 19.000 -0.053 0.000 0.818 656 A HN 1.284 nan 8.150 nan 0.000 0.443 657 S N -0.636 114.983 115.700 -0.136 0.000 2.365 657 S HA -0.163 4.309 4.470 0.003 0.000 0.225 657 S C 1.860 176.436 174.600 -0.041 0.000 1.039 657 S CA 2.005 60.170 58.200 -0.058 0.000 1.033 657 S CB -0.475 62.702 63.200 -0.039 0.000 0.887 657 S HN 0.318 nan 8.310 nan 0.000 0.447 658 V N 1.764 121.633 119.914 -0.075 0.000 2.591 658 V HA 0.008 4.130 4.120 0.003 0.000 0.249 658 V C 2.302 178.402 176.094 0.010 0.000 1.053 658 V CA 1.462 63.751 62.300 -0.018 0.000 1.068 658 V CB -0.602 31.215 31.823 -0.010 0.000 0.689 658 V HN 0.553 nan 8.190 nan 0.000 0.462 659 L N 0.407 121.607 121.223 -0.038 0.000 2.012 659 L HA -0.182 4.159 4.340 0.003 0.000 0.210 659 L C 2.540 179.475 176.870 0.108 0.000 1.073 659 L CA 2.012 56.873 54.840 0.036 0.000 0.748 659 L CB -0.467 41.596 42.059 0.006 0.000 0.891 659 L HN 0.317 nan 8.230 nan 0.000 0.431 660 A N -0.863 122.002 122.820 0.075 0.000 1.877 660 A HA -0.210 4.112 4.320 0.003 0.000 0.216 660 A C 2.225 179.938 177.584 0.214 0.000 1.186 660 A CA 2.309 54.427 52.037 0.136 0.000 0.620 660 A CB -1.164 17.877 19.000 0.067 0.000 0.822 660 A HN 0.508 nan 8.150 nan 0.000 0.443 661 T N 0.626 115.258 114.554 0.129 0.000 2.720 661 T HA -0.113 4.238 4.350 0.003 0.000 0.268 661 T C 1.789 176.559 174.700 0.117 0.000 1.037 661 T CA 1.558 63.725 62.100 0.112 0.000 1.144 661 T CB -0.398 68.513 68.868 0.071 0.000 0.864 661 T HN 0.371 nan 8.240 nan 0.000 0.444 662 L N -1.021 120.279 121.223 0.129 0.000 2.056 662 L HA -0.025 4.317 4.340 0.003 0.000 0.207 662 L C 2.428 179.378 176.870 0.134 0.000 1.078 662 L CA 1.244 56.154 54.840 0.116 0.000 0.749 662 L CB -0.481 41.653 42.059 0.125 0.000 0.901 662 L HN 0.394 nan 8.230 nan 0.000 0.433 663 W N 1.307 122.621 121.300 0.024 0.000 2.333 663 W HA -0.248 4.414 4.660 0.003 0.000 0.316 663 W C 2.654 179.180 176.519 0.012 0.000 1.215 663 W CA 1.673 59.031 57.345 0.021 0.000 1.278 663 W CB -0.259 29.216 29.460 0.025 0.000 1.154 663 W HN 0.083 nan 8.180 nan 0.000 0.486 664 Q N -0.074 119.798 119.800 0.119 0.000 2.096 664 Q HA -0.269 4.072 4.340 0.003 0.000 0.208 664 Q C 2.325 178.186 176.000 -0.232 0.000 0.993 664 Q CA 2.226 57.950 55.803 -0.131 0.000 0.862 664 Q CB -0.885 27.909 28.738 0.092 0.000 0.915 664 Q HN 0.412 nan 8.270 nan 0.000 0.416 665 A N -0.081 122.668 122.820 -0.118 0.000 2.172 665 A HA 0.152 4.474 4.320 0.003 0.000 0.216 665 A C 1.430 178.895 177.584 -0.200 0.000 1.154 665 A CA 0.987 52.950 52.037 -0.124 0.000 0.701 665 A CB -0.465 18.502 19.000 -0.056 0.000 0.789 665 A HN 0.548 nan 8.150 nan 0.000 0.465 666 G N -1.913 106.735 108.800 -0.254 0.000 2.165 666 G HA2 0.161 4.122 3.960 0.003 0.000 0.226 666 G HA3 0.161 4.122 3.960 0.003 0.000 0.226 666 G C 0.245 175.054 174.900 -0.151 0.000 1.035 666 G CA 0.213 45.152 45.100 -0.267 0.000 0.744 666 G HN 1.549 nan 8.290 nan 0.000 0.501 667 A N -0.209 122.574 122.820 -0.063 0.000 2.440 667 A HA 0.712 5.034 4.320 0.003 0.000 0.251 667 A C 1.539 179.185 177.584 0.103 0.000 1.089 667 A CA 1.438 53.508 52.037 0.055 0.000 0.779 667 A CB 0.672 19.722 19.000 0.083 0.000 1.022 667 A HN 1.482 nan 8.150 nan 0.000 0.492 668 T N 1.260 115.918 114.554 0.174 0.000 2.978 668 T HA 0.160 4.511 4.350 0.003 0.000 0.262 668 T C -0.006 174.549 174.700 -0.241 0.000 1.063 668 T CA 1.079 63.168 62.100 -0.019 0.000 1.140 668 T CB -0.307 68.527 68.868 -0.057 0.000 0.886 668 T HN 0.534 nan 8.240 nan 0.000 0.470 669 Y N 0.475 120.861 120.300 0.144 0.000 2.553 669 Y HA 0.641 5.192 4.550 0.002 0.000 0.347 669 Y C -0.209 175.739 175.900 0.081 0.000 1.019 669 Y CA -1.758 56.409 58.100 0.111 0.000 1.032 669 Y CB 1.770 40.282 38.460 0.088 0.000 1.284 669 Y HN 0.195 nan 8.280 nan 0.000 0.466 670 I N -0.483 120.222 120.570 0.226 0.000 2.969 670 I HA 0.772 4.944 4.170 0.003 0.000 0.307 670 I C -1.462 174.692 176.117 0.062 0.000 1.149 670 I CA -1.045 60.336 61.300 0.135 0.000 1.008 670 I CB 2.722 40.803 38.000 0.135 0.000 1.232 670 I HN 0.630 nan 8.210 nan 0.000 0.435 671 Q N 1.872 121.683 119.800 0.018 0.000 2.435 671 Q HA 0.728 5.069 4.340 0.003 0.000 0.282 671 Q C -1.321 174.658 176.000 -0.036 0.000 1.020 671 Q CA -0.704 55.065 55.803 -0.057 0.000 0.820 671 Q CB 2.873 31.537 28.738 -0.123 0.000 1.436 671 Q HN 1.233 nan 8.270 nan 0.000 0.395 672 G N 0.705 109.478 108.800 -0.045 0.000 2.361 672 G HA2 0.015 3.976 3.960 0.003 0.000 0.299 672 G HA3 0.015 3.976 3.960 0.003 0.000 0.299 672 G C -1.148 173.795 174.900 0.072 0.000 1.544 672 G CA -0.582 44.533 45.100 0.024 0.000 0.860 672 G HN 0.666 nan 8.290 nan 0.000 0.610 673 Y N 0.287 120.603 120.300 0.027 0.000 2.193 673 Y HA -0.225 4.327 4.550 0.003 0.000 0.285 673 Y C 2.533 178.480 175.900 0.078 0.000 1.166 673 Y CA 2.914 61.040 58.100 0.042 0.000 1.181 673 Y CB -0.151 38.346 38.460 0.062 0.000 0.976 673 Y HN 0.686 nan 8.280 nan 0.000 0.520 674 Y N -0.591 119.809 120.300 0.167 0.000 2.193 674 Y HA -0.334 4.218 4.550 0.003 0.000 0.285 674 Y C 1.841 177.760 175.900 0.031 0.000 1.166 674 Y CA 1.598 59.763 58.100 0.108 0.000 1.181 674 Y CB -0.253 38.267 38.460 0.101 0.000 0.976 674 Y HN 0.074 nan 8.280 nan 0.000 0.520 675 L N -0.391 120.896 121.223 0.106 0.000 2.034 675 L HA 0.013 4.355 4.340 0.003 0.000 0.203 675 L C 0.612 177.408 176.870 -0.123 0.000 1.074 675 L CA 1.506 56.341 54.840 -0.008 0.000 0.748 675 L CB -1.375 40.663 42.059 -0.034 0.000 0.905 675 L HN 0.298 nan 8.230 nan 0.000 0.439 676 Q N -1.974 117.681 119.800 -0.242 0.000 2.545 676 Q HA 0.440 4.782 4.340 0.003 0.000 0.273 676 Q C -0.787 174.958 176.000 -0.424 0.000 0.975 676 Q CA -0.049 55.556 55.803 -0.331 0.000 0.876 676 Q CB 1.918 30.498 28.738 -0.263 0.000 1.472 676 Q HN 0.258 nan 8.270 nan 0.000 0.389 677 G N 1.899 110.289 108.800 -0.684 0.000 2.543 677 G HA2 0.623 4.585 3.960 0.003 0.000 0.290 677 G HA3 0.623 4.585 3.960 0.003 0.000 0.290 677 G C -2.629 172.172 174.900 -0.165 0.000 1.310 677 G CA -1.062 43.717 45.100 -0.535 0.000 1.025 677 G HN 0.366 nan 8.290 nan 0.000 0.502 678 P HA 0.263 nan 4.420 nan 0.000 0.268 678 P C -0.446 176.885 177.300 0.052 0.000 1.205 678 P CA 0.078 63.200 63.100 0.037 0.000 0.771 678 P CB 1.410 33.142 31.700 0.052 0.000 0.858 679 S N 1.111 116.869 115.700 0.096 0.000 2.564 679 S HA 0.200 4.672 4.470 0.003 0.000 0.274 679 S C 0.565 175.268 174.600 0.172 0.000 1.124 679 S CA -0.540 57.728 58.200 0.114 0.000 0.869 679 S CB 1.269 64.539 63.200 0.117 0.000 1.105 679 S HN 0.353 nan 8.310 nan 0.000 0.472 680 Q N 0.935 120.822 119.800 0.144 0.000 2.435 680 Q HA 0.212 4.553 4.340 0.003 0.000 0.207 680 Q C 0.516 176.663 176.000 0.245 0.000 0.956 680 Q CA 0.758 56.673 55.803 0.187 0.000 0.917 680 Q CB 0.172 28.980 28.738 0.117 0.000 0.997 680 Q HN 0.649 nan 8.270 nan 0.000 0.497 681 A N 0.514 123.432 122.820 0.162 0.000 2.324 681 A HA 0.521 4.843 4.320 0.003 0.000 0.330 681 A C -0.391 177.174 177.584 -0.031 0.000 1.165 681 A CA -0.559 51.509 52.037 0.052 0.000 0.813 681 A CB 0.670 19.700 19.000 0.050 0.000 1.197 681 A HN 0.184 nan 8.150 nan 0.000 0.484 682 M N 2.377 121.810 119.600 -0.277 0.000 3.176 682 M HA 0.163 4.645 4.480 0.003 0.000 0.284 682 M C -0.571 175.765 176.300 0.060 0.000 1.392 682 M CA 0.065 55.123 55.300 -0.403 0.000 1.520 682 M CB -0.039 31.971 32.600 -0.983 0.000 1.100 682 M HN 0.608 nan 8.290 nan 0.000 0.555 683 D N 0.343 120.853 120.400 0.184 0.000 2.501 683 D HA 0.068 4.710 4.640 0.003 0.000 0.224 683 D C -0.510 175.903 176.300 0.188 0.000 1.202 683 D CA 0.015 54.111 54.000 0.160 0.000 0.829 683 D CB 0.291 41.143 40.800 0.087 0.000 1.023 683 D HN 0.397 nan 8.370 nan 0.000 0.499 684 Y N 1.518 121.904 120.300 0.144 0.000 2.411 684 Y HA 0.083 4.635 4.550 0.003 0.000 0.333 684 Y C 0.467 176.273 175.900 -0.156 0.000 1.186 684 Y CA -0.268 57.743 58.100 -0.149 0.000 1.381 684 Y CB 0.741 38.868 38.460 -0.554 0.000 1.273 684 Y HN -0.229 nan 8.280 nan 0.000 0.546 685 D N 6.299 126.138 120.400 -0.935 0.000 2.483 685 D HA 0.102 4.743 4.640 0.003 0.000 0.220 685 D C -1.119 174.756 176.300 -0.708 0.000 1.173 685 D CA -0.066 53.586 54.000 -0.580 0.000 0.964 685 D CB -0.815 39.741 40.800 -0.407 0.000 1.046 685 D HN 0.291 nan 8.370 nan 0.000 0.517 686 F N 1.559 121.396 119.950 -0.189 0.000 2.484 686 F HA 0.191 4.719 4.527 0.003 0.000 0.360 686 F C 1.306 177.100 175.800 -0.009 0.000 1.101 686 F CA 0.031 58.052 58.000 0.034 0.000 1.251 686 F CB 1.107 40.198 39.000 0.151 0.000 1.132 686 F HN 0.076 nan 8.300 nan 0.000 0.570 687 S N 1.851 117.668 115.700 0.195 0.000 2.746 687 S HA 0.416 4.888 4.470 0.003 0.000 0.273 687 S C -0.125 174.550 174.600 0.126 0.000 1.172 687 S CA -0.361 57.907 58.200 0.114 0.000 1.116 687 S CB 0.850 64.070 63.200 0.034 0.000 1.057 687 S HN 0.611 nan 8.310 nan 0.000 0.483 688 S N 3.268 119.036 115.700 0.115 0.000 3.088 688 S HA 0.528 4.999 4.470 0.003 0.000 0.249 688 S C 0.360 174.994 174.600 0.058 0.000 0.877 688 S CA 0.450 58.709 58.200 0.098 0.000 1.184 688 S CB -0.543 62.737 63.200 0.133 0.000 1.170 688 S HN 1.732 nan 8.310 nan 0.000 0.603 689 G N 0.000 108.826 108.800 0.043 0.000 5.446 689 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 689 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 689 G CA 0.000 45.113 45.100 0.021 0.000 0.502 689 G HN 0.000 nan 8.290 nan 0.000 0.925