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 1eac_1_A DATA FIRST_RESID 395 DATA SEQUENCE IPPIPPVDFA KYGEIEEVPM TRLMQIGATN LHRSWLNVPH VTQFESADIT DATA SEQUENCE ELEAFRVAQK AVAKKAGVKL TVLPLLLKAC AYLLKELPDF NSSLAPSGQA DATA SEQUENCE LIRKKYVHIG FAVDTPDGLL VPVIRNVDQK SLLQLAAEAA ELAEKARSKK DATA SEQUENCE LGADAMQGAC FTISSLGHIG GTAFTPIVNA PEVAILGVSK ASMQPVWDGK DATA SEQUENCE AFQPRLMLPL SLSYDHRVIN GAAAARFTKR LGDLLADIRA ILL 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 395 I HA 0.000 nan 4.170 nan 0.000 0.288 395 I C 0.000 176.145 176.117 0.047 0.000 1.063 395 I CA 0.000 61.327 61.300 0.044 0.000 1.566 395 I CB 0.000 38.042 38.000 0.071 0.000 1.214 396 P HA 0.431 nan 4.420 nan 0.000 0.268 396 P C -2.419 174.911 177.300 0.049 0.000 1.205 396 P CA -0.400 62.724 63.100 0.040 0.000 0.771 396 P CB -0.024 31.698 31.700 0.036 0.000 0.858 397 P HA 0.279 nan 4.420 nan 0.000 0.281 397 P C -0.611 176.712 177.300 0.039 0.000 1.264 397 P CA -0.449 62.679 63.100 0.046 0.000 0.824 397 P CB 0.944 32.667 31.700 0.038 0.000 1.092 398 I N 1.829 122.424 120.570 0.041 0.000 2.416 398 I HA 0.169 4.340 4.170 0.001 0.000 0.288 398 I C -1.761 174.371 176.117 0.026 0.000 1.051 398 I CA -2.057 59.265 61.300 0.036 0.000 1.375 398 I CB -0.419 37.606 38.000 0.042 0.000 1.407 398 I HN 0.238 nan 8.210 nan 0.000 0.516 399 P HA 0.080 nan 4.420 nan 0.000 0.262 399 P C -2.219 175.068 177.300 -0.021 0.000 1.182 399 P CA -0.453 62.645 63.100 -0.003 0.000 0.761 399 P CB -0.239 31.458 31.700 -0.005 0.000 0.795 400 P HA 0.155 nan 4.420 nan 0.000 0.275 400 P C -1.088 176.098 177.300 -0.190 0.000 1.228 400 P CA -0.006 63.037 63.100 -0.095 0.000 0.786 400 P CB 0.853 32.512 31.700 -0.068 0.000 0.927 401 V N 1.660 121.322 119.914 -0.419 0.000 2.735 401 V HA 0.192 4.313 4.120 0.001 0.000 0.310 401 V C 0.141 175.848 176.094 -0.646 0.000 1.061 401 V CA -0.613 61.373 62.300 -0.525 0.000 0.913 401 V CB 1.983 33.405 31.823 -0.669 0.000 1.005 401 V HN 0.551 nan 8.190 nan 0.000 0.428 402 D N 2.533 122.734 120.400 -0.333 0.000 2.416 402 D HA 0.182 4.822 4.640 0.001 0.000 0.240 402 D C 0.532 176.736 176.300 -0.161 0.000 1.250 402 D CA 0.006 53.872 54.000 -0.223 0.000 0.967 402 D CB 0.496 41.214 40.800 -0.137 0.000 1.059 402 D HN 0.404 nan 8.370 nan 0.000 0.512 403 F N 1.874 121.884 119.950 0.100 0.000 2.365 403 F HA -0.020 4.508 4.527 0.001 0.000 0.300 403 F C 2.467 178.352 175.800 0.142 0.000 1.090 403 F CA 0.360 58.470 58.000 0.182 0.000 1.408 403 F CB -0.397 38.671 39.000 0.114 0.000 1.060 403 F HN 0.461 nan 8.300 nan 0.000 0.534 404 A N -0.186 122.744 122.820 0.182 0.000 2.209 404 A HA -0.089 4.232 4.320 0.001 0.000 0.212 404 A C 2.105 179.662 177.584 -0.045 0.000 1.158 404 A CA 0.649 52.734 52.037 0.081 0.000 0.742 404 A CB -0.617 18.409 19.000 0.043 0.000 0.790 404 A HN 0.320 nan 8.150 nan 0.000 0.472 405 K N -1.288 118.983 120.400 -0.215 0.000 2.283 405 K HA -0.102 4.219 4.320 0.001 0.000 0.202 405 K C 0.783 177.057 176.600 -0.544 0.000 1.048 405 K CA 1.282 57.298 56.287 -0.452 0.000 0.948 405 K CB -0.203 31.845 32.500 -0.754 0.000 0.742 405 K HN 0.678 nan 8.250 nan 0.000 0.458 406 Y N -0.145 120.188 120.300 0.054 0.000 2.478 406 Y HA 0.204 4.755 4.550 0.001 0.000 0.261 406 Y C 1.191 177.116 175.900 0.041 0.000 1.127 406 Y CA 0.141 58.272 58.100 0.051 0.000 1.288 406 Y CB 0.980 39.486 38.460 0.076 0.000 1.084 406 Y HN 0.089 nan 8.280 nan 0.000 0.530 407 G N -0.796 108.080 108.800 0.126 0.000 2.345 407 G HA2 0.018 3.978 3.960 0.001 0.000 0.285 407 G HA3 0.018 3.978 3.960 0.001 0.000 0.285 407 G C -1.535 173.408 174.900 0.071 0.000 1.297 407 G CA -1.103 44.048 45.100 0.085 0.000 0.875 407 G HN -0.183 nan 8.290 nan 0.000 0.506 408 E N 0.005 120.236 120.200 0.051 0.000 2.360 408 E HA 0.460 4.811 4.350 0.001 0.000 0.269 408 E C 0.062 176.690 176.600 0.046 0.000 1.022 408 E CA 0.184 56.608 56.400 0.040 0.000 0.887 408 E CB 1.099 30.814 29.700 0.025 0.000 0.990 408 E HN 0.582 nan 8.360 nan 0.000 0.426 409 I N -1.007 119.592 120.570 0.048 0.000 3.145 409 I HA 0.612 4.783 4.170 0.001 0.000 0.313 409 I C -0.659 175.475 176.117 0.030 0.000 1.122 409 I CA -0.903 60.424 61.300 0.045 0.000 0.987 409 I CB 2.384 40.437 38.000 0.089 0.000 1.236 409 I HN 0.343 nan 8.210 nan 0.000 0.453 410 E N 1.565 121.776 120.200 0.018 0.000 2.321 410 E HA 0.368 4.719 4.350 0.001 0.000 0.278 410 E C -1.679 174.927 176.600 0.010 0.000 0.902 410 E CA -0.588 55.819 56.400 0.012 0.000 0.758 410 E CB 2.334 32.035 29.700 0.002 0.000 1.213 410 E HN 0.736 nan 8.360 nan 0.000 0.426 411 E N 2.417 122.626 120.200 0.015 0.000 2.156 411 E HA 0.361 4.712 4.350 0.001 0.000 0.279 411 E C -0.630 175.973 176.600 0.005 0.000 0.965 411 E CA -0.802 55.606 56.400 0.014 0.000 0.789 411 E CB 1.977 31.691 29.700 0.023 0.000 1.098 411 E HN 0.358 nan 8.360 nan 0.000 0.397 412 V N 0.968 120.881 119.914 -0.001 0.000 2.680 412 V HA 0.706 4.827 4.120 0.001 0.000 0.309 412 V C -2.480 173.613 176.094 -0.002 0.000 1.052 412 V CA -2.022 60.275 62.300 -0.004 0.000 0.908 412 V CB 1.091 32.908 31.823 -0.010 0.000 1.001 412 V HN 0.507 nan 8.190 nan 0.000 0.431 413 P HA 0.649 nan 4.420 nan 0.000 0.287 413 P C -0.657 176.642 177.300 -0.002 0.000 1.270 413 P CA -0.823 62.278 63.100 0.001 0.000 0.844 413 P CB 0.940 32.642 31.700 0.004 0.000 1.068 414 M N 0.810 120.409 119.600 -0.001 0.000 2.274 414 M HA 0.230 4.710 4.480 0.001 0.000 0.344 414 M C 0.702 177.001 176.300 -0.001 0.000 1.161 414 M CA -0.387 54.911 55.300 -0.003 0.000 1.126 414 M CB 1.023 33.622 32.600 -0.003 0.000 1.522 414 M HN 0.475 nan 8.290 nan 0.000 0.461 415 T N -0.512 114.041 114.554 -0.002 0.000 2.898 415 T HA 0.274 4.625 4.350 0.001 0.000 0.301 415 T C 1.383 176.084 174.700 0.002 0.000 1.049 415 T CA -0.133 61.967 62.100 -0.001 0.000 1.095 415 T CB 0.912 69.779 68.868 -0.002 0.000 0.976 415 T HN 0.845 nan 8.240 nan 0.000 0.539 416 R N 1.020 121.522 120.500 0.003 0.000 2.127 416 R HA 0.019 4.359 4.340 0.001 0.000 0.238 416 R C 2.389 178.692 176.300 0.005 0.000 1.134 416 R CA 1.826 57.929 56.100 0.005 0.000 0.975 416 R CB -1.699 28.605 30.300 0.005 0.000 0.865 416 R HN 0.835 nan 8.270 nan 0.000 0.447 417 L N -0.665 120.559 121.223 0.002 0.000 2.046 417 L HA -0.133 4.208 4.340 0.001 0.000 0.208 417 L C 2.825 179.696 176.870 0.002 0.000 1.077 417 L CA 1.949 56.790 54.840 0.001 0.000 0.747 417 L CB -0.190 41.868 42.059 -0.002 0.000 0.896 417 L HN 0.447 nan 8.230 nan 0.000 0.432 418 M N -1.182 118.418 119.600 0.000 0.000 2.229 418 M HA -0.247 4.234 4.480 0.001 0.000 0.264 418 M C 2.148 178.450 176.300 0.003 0.000 1.063 418 M CA 1.699 56.998 55.300 -0.002 0.000 1.114 418 M CB -0.046 32.550 32.600 -0.006 0.000 1.387 418 M HN 0.315 nan 8.290 nan 0.000 0.420 419 Q N -0.222 119.582 119.800 0.007 0.000 2.187 419 Q HA -0.080 4.261 4.340 0.001 0.000 0.199 419 Q C 1.942 177.954 176.000 0.019 0.000 0.957 419 Q CA 0.824 56.635 55.803 0.013 0.000 0.857 419 Q CB 0.131 28.877 28.738 0.014 0.000 0.929 419 Q HN 0.427 nan 8.270 nan 0.000 0.453 420 I N 0.720 121.300 120.570 0.016 0.000 2.142 420 I HA -0.169 4.002 4.170 0.001 0.000 0.240 420 I C 2.372 178.504 176.117 0.025 0.000 1.078 420 I CA 1.764 63.076 61.300 0.020 0.000 1.343 420 I CB -1.735 36.274 38.000 0.015 0.000 1.046 420 I HN 0.258 nan 8.210 nan 0.000 0.405 421 G N 0.765 109.576 108.800 0.018 0.000 2.476 421 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 421 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 421 G C 1.870 176.784 174.900 0.024 0.000 1.164 421 G CA 1.369 46.480 45.100 0.018 0.000 0.768 421 G HN 0.509 nan 8.290 nan 0.000 0.560 422 A N 0.053 122.884 122.820 0.018 0.000 1.883 422 A HA -0.053 4.268 4.320 0.001 0.000 0.217 422 A C 2.540 180.161 177.584 0.062 0.000 1.186 422 A CA 2.583 54.631 52.037 0.019 0.000 0.624 422 A CB -1.073 17.932 19.000 0.009 0.000 0.822 422 A HN 0.316 nan 8.150 nan 0.000 0.444 423 T N 0.731 115.326 114.554 0.068 0.000 2.746 423 T HA -0.139 4.212 4.350 0.001 0.000 0.267 423 T C 1.819 176.579 174.700 0.100 0.000 1.039 423 T CA 1.577 63.730 62.100 0.089 0.000 1.142 423 T CB -0.425 68.478 68.868 0.058 0.000 0.866 423 T HN 0.525 nan 8.240 nan 0.000 0.444 424 N N 1.215 119.962 118.700 0.078 0.000 2.188 424 N HA 0.047 4.788 4.740 0.001 0.000 0.184 424 N C 1.855 177.433 175.510 0.113 0.000 1.018 424 N CA 0.748 53.846 53.050 0.081 0.000 0.858 424 N CB -0.500 38.024 38.487 0.062 0.000 0.989 424 N HN 0.352 nan 8.380 nan 0.000 0.426 425 L N -0.103 121.187 121.223 0.111 0.000 2.093 425 L HA -0.131 4.209 4.340 0.001 0.000 0.208 425 L C 2.372 179.378 176.870 0.227 0.000 1.085 425 L CA 1.002 55.919 54.840 0.128 0.000 0.755 425 L CB -0.462 41.627 42.059 0.049 0.000 0.904 425 L HN 0.203 nan 8.230 nan 0.000 0.435 426 H N 0.379 119.502 119.070 0.088 0.000 2.357 426 H HA -0.087 4.470 4.556 0.001 0.000 0.301 426 H C 2.371 177.802 175.328 0.172 0.000 1.082 426 H CA 1.410 57.538 56.048 0.133 0.000 1.342 426 H CB 0.096 29.903 29.762 0.076 0.000 1.389 426 H HN 0.078 nan 8.280 nan 0.000 0.511 427 R N -0.189 120.424 120.500 0.188 0.000 2.083 427 R HA -0.106 4.235 4.340 0.001 0.000 0.237 427 R C 2.377 178.759 176.300 0.136 0.000 1.137 427 R CA 1.588 57.745 56.100 0.096 0.000 0.951 427 R CB -0.030 30.311 30.300 0.069 0.000 0.851 427 R HN 0.270 nan 8.270 nan 0.000 0.434 428 S N 0.102 115.913 115.700 0.185 0.000 2.368 428 S HA -0.179 4.292 4.470 0.001 0.000 0.225 428 S C 1.350 176.140 174.600 0.317 0.000 1.030 428 S CA 1.099 59.429 58.200 0.218 0.000 0.999 428 S CB -0.449 62.902 63.200 0.251 0.000 0.844 428 S HN 0.538 nan 8.310 nan 0.000 0.459 429 W N 2.025 123.416 121.300 0.151 0.000 2.338 429 W HA -0.096 4.565 4.660 0.001 0.000 0.304 429 W C 1.366 177.963 176.519 0.129 0.000 1.212 429 W CA 1.062 58.476 57.345 0.114 0.000 1.264 429 W CB -0.230 29.284 29.460 0.090 0.000 1.142 429 W HN 0.279 nan 8.180 nan 0.000 0.512 430 L N 0.194 121.484 121.223 0.111 0.000 2.341 430 L HA -0.097 4.244 4.340 0.001 0.000 0.214 430 L C 1.507 178.346 176.870 -0.052 0.000 1.115 430 L CA 0.928 55.752 54.840 -0.026 0.000 0.820 430 L CB -0.620 41.452 42.059 0.022 0.000 0.944 430 L HN -0.060 nan 8.230 nan 0.000 0.452 431 N N -1.376 117.319 118.700 -0.009 0.000 2.409 431 N HA 0.019 4.760 4.740 0.001 0.000 0.174 431 N C -0.022 175.455 175.510 -0.054 0.000 1.037 431 N CA 0.176 53.209 53.050 -0.028 0.000 0.898 431 N CB 0.775 39.259 38.487 -0.006 0.000 1.010 431 N HN -0.086 nan 8.380 nan 0.000 0.445 432 V N 3.403 123.286 119.914 -0.051 0.000 2.333 432 V HA 0.297 4.418 4.120 0.001 0.000 0.274 432 V C -2.273 173.727 176.094 -0.157 0.000 1.028 432 V CA -1.756 60.459 62.300 -0.141 0.000 0.851 432 V CB 1.320 33.001 31.823 -0.237 0.000 1.000 432 V HN 0.044 nan 8.190 nan 0.000 0.456 433 P HA 0.185 nan 4.420 nan 0.000 0.273 433 P C -0.572 176.640 177.300 -0.146 0.000 1.319 433 P CA -0.147 62.876 63.100 -0.130 0.000 0.885 433 P CB 0.048 31.684 31.700 -0.108 0.000 1.015 434 H N 1.227 120.166 119.070 -0.217 0.000 2.646 434 H HA 0.357 4.914 4.556 0.001 0.000 0.325 434 H C 0.398 175.549 175.328 -0.296 0.000 1.075 434 H CA -0.099 55.809 56.048 -0.233 0.000 1.421 434 H CB 0.725 30.386 29.762 -0.168 0.000 1.461 434 H HN 0.107 nan 8.280 nan 0.000 0.525 435 V N 3.060 122.693 119.914 -0.470 0.000 2.823 435 V HA 0.382 4.503 4.120 0.001 0.000 0.312 435 V C -0.017 175.713 176.094 -0.606 0.000 1.072 435 V CA -0.801 61.158 62.300 -0.568 0.000 0.937 435 V CB 2.491 33.797 31.823 -0.861 0.000 1.013 435 V HN 0.810 nan 8.190 nan 0.000 0.430 436 T N 3.097 117.409 114.554 -0.404 0.000 2.807 436 T HA 0.516 4.867 4.350 0.001 0.000 0.279 436 T C -0.796 173.608 174.700 -0.494 0.000 0.993 436 T CA -0.393 61.423 62.100 -0.473 0.000 0.970 436 T CB 1.520 70.039 68.868 -0.582 0.000 0.950 436 T HN 0.644 nan 8.240 nan 0.000 0.441 437 Q N 2.761 122.358 119.800 -0.339 0.000 2.333 437 Q HA 0.561 4.902 4.340 0.001 0.000 0.265 437 Q C -1.746 174.092 176.000 -0.270 0.000 0.989 437 Q CA -0.505 55.198 55.803 -0.166 0.000 0.842 437 Q CB 0.316 29.120 28.738 0.110 0.000 1.262 437 Q HN 0.500 nan 8.270 nan 0.000 0.451 438 F N 2.139 122.131 119.950 0.070 0.000 2.399 438 F HA 0.699 5.227 4.527 0.001 0.000 0.328 438 F C 0.429 176.268 175.800 0.066 0.000 1.084 438 F CA -0.580 57.455 58.000 0.058 0.000 1.053 438 F CB 1.632 40.660 39.000 0.046 0.000 1.209 438 F HN 0.580 nan 8.300 nan 0.000 0.502 439 E N -0.024 120.324 120.200 0.246 0.000 2.423 439 E HA 0.578 4.928 4.350 0.001 0.000 0.280 439 E C -1.788 174.897 176.600 0.140 0.000 1.030 439 E CA -0.662 55.835 56.400 0.162 0.000 0.812 439 E CB 1.967 31.741 29.700 0.124 0.000 1.313 439 E HN 0.399 nan 8.360 nan 0.000 0.456 440 S N 0.636 116.399 115.700 0.105 0.000 2.500 440 S HA 0.898 5.368 4.470 0.001 0.000 0.301 440 S C -1.038 173.606 174.600 0.073 0.000 1.092 440 S CA -0.351 57.904 58.200 0.091 0.000 1.030 440 S CB 1.565 64.812 63.200 0.078 0.000 1.031 440 S HN 0.659 nan 8.310 nan 0.000 0.483 441 A N 1.556 124.417 122.820 0.067 0.000 2.320 441 A HA 0.640 4.960 4.320 0.001 0.000 0.334 441 A C -0.631 176.981 177.584 0.046 0.000 1.147 441 A CA -0.642 51.425 52.037 0.049 0.000 0.820 441 A CB 0.613 19.638 19.000 0.041 0.000 1.218 441 A HN 0.679 nan 8.150 nan 0.000 0.482 442 D N 2.018 122.440 120.400 0.037 0.000 2.393 442 D HA 0.255 4.895 4.640 0.001 0.000 0.232 442 D C 0.543 176.860 176.300 0.030 0.000 1.192 442 D CA -0.181 53.840 54.000 0.036 0.000 0.882 442 D CB 0.224 41.043 40.800 0.032 0.000 1.038 442 D HN 0.447 nan 8.370 nan 0.000 0.499 443 I N 0.639 121.231 120.570 0.036 0.000 3.884 443 I HA 0.131 4.302 4.170 0.001 0.000 0.330 443 I C 1.207 177.346 176.117 0.037 0.000 1.451 443 I CA -0.516 60.805 61.300 0.036 0.000 1.165 443 I CB 0.106 38.132 38.000 0.044 0.000 1.097 443 I HN -0.031 nan 8.210 nan 0.000 0.404 444 T N 0.779 115.352 114.554 0.033 0.000 2.665 444 T HA -0.151 4.200 4.350 0.001 0.000 0.268 444 T C 1.728 176.450 174.700 0.037 0.000 1.035 444 T CA 1.849 63.969 62.100 0.033 0.000 1.151 444 T CB -0.152 68.733 68.868 0.028 0.000 0.862 444 T HN 0.438 nan 8.240 nan 0.000 0.438 445 E N 0.792 121.011 120.200 0.030 0.000 2.107 445 E HA 0.085 4.436 4.350 0.001 0.000 0.191 445 E C 2.304 178.944 176.600 0.067 0.000 0.982 445 E CA 0.343 56.764 56.400 0.036 0.000 0.809 445 E CB -0.484 29.221 29.700 0.008 0.000 0.756 445 E HN 0.403 nan 8.360 nan 0.000 0.459 446 L N 0.892 122.150 121.223 0.059 0.000 2.083 446 L HA -0.226 4.115 4.340 0.001 0.000 0.209 446 L C 2.480 179.436 176.870 0.144 0.000 1.083 446 L CA 1.392 56.293 54.840 0.102 0.000 0.752 446 L CB -0.080 42.020 42.059 0.069 0.000 0.899 446 L HN 0.088 nan 8.230 nan 0.000 0.433 447 E N 0.106 120.360 120.200 0.089 0.000 2.047 447 E HA -0.194 4.157 4.350 0.001 0.000 0.191 447 E C 2.049 178.689 176.600 0.066 0.000 0.987 447 E CA 1.599 58.040 56.400 0.069 0.000 0.799 447 E CB -0.165 29.563 29.700 0.048 0.000 0.752 447 E HN 0.422 nan 8.360 nan 0.000 0.449 448 A N 0.040 122.903 122.820 0.071 0.000 1.940 448 A HA -0.177 4.144 4.320 0.001 0.000 0.219 448 A C 2.209 179.854 177.584 0.103 0.000 1.176 448 A CA 1.599 53.675 52.037 0.066 0.000 0.631 448 A CB -1.013 18.025 19.000 0.063 0.000 0.814 448 A HN 0.485 nan 8.150 nan 0.000 0.446 449 F N 0.442 120.387 119.950 -0.008 0.000 2.102 449 F HA -0.136 4.392 4.527 0.001 0.000 0.298 449 F C 2.298 178.093 175.800 -0.009 0.000 1.105 449 F CA 1.922 59.915 58.000 -0.011 0.000 1.239 449 F CB -0.410 38.581 39.000 -0.015 0.000 0.991 449 F HN 0.170 nan 8.300 nan 0.000 0.474 450 R N 0.126 120.565 120.500 -0.101 0.000 2.096 450 R HA -0.172 4.169 4.340 0.001 0.000 0.240 450 R C 2.170 178.340 176.300 -0.217 0.000 1.139 450 R CA 2.141 58.113 56.100 -0.214 0.000 0.952 450 R CB -0.753 29.524 30.300 -0.038 0.000 0.854 450 R HN 0.328 nan 8.270 nan 0.000 0.436 451 V N 0.539 120.383 119.914 -0.117 0.000 2.358 451 V HA -0.196 3.925 4.120 0.001 0.000 0.246 451 V C 2.387 178.418 176.094 -0.105 0.000 1.047 451 V CA 1.859 64.108 62.300 -0.085 0.000 1.035 451 V CB -0.533 31.269 31.823 -0.035 0.000 0.658 451 V HN 0.508 nan 8.190 nan 0.000 0.452 452 A N -0.945 121.805 122.820 -0.117 0.000 2.015 452 A HA -0.152 4.169 4.320 0.001 0.000 0.219 452 A C 1.914 179.397 177.584 -0.168 0.000 1.163 452 A CA 0.992 52.967 52.037 -0.103 0.000 0.646 452 A CB -0.267 18.703 19.000 -0.050 0.000 0.806 452 A HN 0.519 nan 8.150 nan 0.000 0.448 453 Q N -0.483 119.128 119.800 -0.315 0.000 2.329 453 Q HA 0.078 4.419 4.340 0.001 0.000 0.208 453 Q C 1.836 177.721 176.000 -0.191 0.000 0.934 453 Q CA 0.885 56.511 55.803 -0.295 0.000 0.951 453 Q CB -0.690 27.750 28.738 -0.497 0.000 1.017 453 Q HN 0.781 nan 8.270 nan 0.000 0.490 454 K N 0.805 121.120 120.400 -0.143 0.000 2.103 454 K HA -0.036 4.285 4.320 0.001 0.000 0.207 454 K C 2.047 178.605 176.600 -0.070 0.000 1.048 454 K CA 1.488 57.718 56.287 -0.095 0.000 0.930 454 K CB -0.774 31.683 32.500 -0.071 0.000 0.716 454 K HN 0.341 nan 8.250 nan 0.000 0.444 455 A N 0.589 123.371 122.820 -0.063 0.000 1.873 455 A HA 0.052 4.373 4.320 0.001 0.000 0.215 455 A C 2.604 180.162 177.584 -0.043 0.000 1.186 455 A CA 1.731 53.741 52.037 -0.045 0.000 0.616 455 A CB -0.453 18.524 19.000 -0.037 0.000 0.823 455 A HN 0.311 nan 8.150 nan 0.000 0.442 456 V N 0.051 119.934 119.914 -0.053 0.000 2.261 456 V HA -0.250 3.870 4.120 0.001 0.000 0.246 456 V C 3.075 179.143 176.094 -0.043 0.000 1.047 456 V CA 2.003 64.276 62.300 -0.044 0.000 1.015 456 V CB -1.468 30.324 31.823 -0.052 0.000 0.642 456 V HN 0.607 nan 8.190 nan 0.000 0.446 457 A N 0.425 123.209 122.820 -0.060 0.000 1.873 457 A HA -0.283 4.038 4.320 0.001 0.000 0.218 457 A C 2.491 180.053 177.584 -0.036 0.000 1.193 457 A CA 3.237 55.243 52.037 -0.051 0.000 0.629 457 A CB -0.938 18.022 19.000 -0.067 0.000 0.826 457 A HN 0.548 nan 8.150 nan 0.000 0.447 458 K N -0.956 119.422 120.400 -0.037 0.000 2.063 458 K HA -0.136 4.185 4.320 0.001 0.000 0.208 458 K C 2.378 178.966 176.600 -0.020 0.000 1.048 458 K CA 2.754 59.025 56.287 -0.027 0.000 0.928 458 K CB -1.596 30.889 32.500 -0.026 0.000 0.713 458 K HN 0.829 nan 8.250 nan 0.000 0.442 459 K N 0.289 120.677 120.400 -0.021 0.000 2.147 459 K HA 0.357 4.678 4.320 0.001 0.000 0.205 459 K C 2.456 179.049 176.600 -0.012 0.000 1.049 459 K CA 1.581 57.860 56.287 -0.015 0.000 0.936 459 K CB -0.883 31.609 32.500 -0.014 0.000 0.722 459 K HN 0.832 nan 8.250 nan 0.000 0.446 460 A N -0.780 122.031 122.820 -0.014 0.000 2.238 460 A HA 0.452 4.773 4.320 0.001 0.000 0.208 460 A C 2.150 179.729 177.584 -0.009 0.000 1.177 460 A CA 1.137 53.168 52.037 -0.010 0.000 0.804 460 A CB -0.659 18.335 19.000 -0.010 0.000 0.823 460 A HN 1.554 nan 8.150 nan 0.000 0.482 461 G N -1.227 107.567 108.800 -0.011 0.000 2.179 461 G HA2 -0.226 3.735 3.960 0.001 0.000 0.260 461 G HA3 -0.226 3.735 3.960 0.001 0.000 0.260 461 G C 0.528 175.422 174.900 -0.010 0.000 0.977 461 G CA 0.842 45.937 45.100 -0.008 0.000 0.641 461 G HN 1.712 nan 8.290 nan 0.000 0.533 462 V N -2.527 117.379 119.914 -0.014 0.000 2.973 462 V HA 0.856 4.977 4.120 0.001 0.000 0.314 462 V C 0.276 176.356 176.094 -0.024 0.000 1.066 462 V CA -0.750 61.540 62.300 -0.017 0.000 1.021 462 V CB 1.959 33.772 31.823 -0.017 0.000 1.076 462 V HN 0.411 nan 8.190 nan 0.000 0.462 463 K N 2.024 122.408 120.400 -0.027 0.000 2.274 463 K HA 0.551 4.871 4.320 0.001 0.000 0.262 463 K C -1.356 175.219 176.600 -0.041 0.000 0.961 463 K CA -0.868 55.400 56.287 -0.033 0.000 0.833 463 K CB 1.695 34.178 32.500 -0.027 0.000 1.102 463 K HN 0.776 nan 8.250 nan 0.000 0.436 464 L N 5.586 126.778 121.223 -0.052 0.000 2.334 464 L HA 0.196 4.537 4.340 0.001 0.000 0.286 464 L C -0.028 176.813 176.870 -0.048 0.000 1.108 464 L CA 0.294 55.101 54.840 -0.056 0.000 0.875 464 L CB 0.364 42.371 42.059 -0.086 0.000 1.246 464 L HN 0.795 nan 8.230 nan 0.000 0.439 465 T N 0.500 115.030 114.554 -0.040 0.000 2.924 465 T HA 0.169 4.520 4.350 0.001 0.000 0.301 465 T C 1.016 175.707 174.700 -0.015 0.000 1.120 465 T CA 0.043 62.125 62.100 -0.030 0.000 0.940 465 T CB 0.730 69.573 68.868 -0.042 0.000 1.591 465 T HN 0.199 nan 8.240 nan 0.000 0.578 466 V N -0.127 119.786 119.914 -0.002 0.000 2.951 466 V HA 0.141 4.262 4.120 0.001 0.000 0.255 466 V C 2.121 178.221 176.094 0.010 0.000 1.088 466 V CA 0.686 62.998 62.300 0.019 0.000 1.109 466 V CB -0.878 30.968 31.823 0.038 0.000 0.724 466 V HN 0.751 nan 8.190 nan 0.000 0.471 467 L N 1.325 122.533 121.223 -0.025 0.000 1.994 467 L HA -0.035 4.306 4.340 0.001 0.000 0.208 467 L C 0.084 176.920 176.870 -0.056 0.000 1.071 467 L CA 2.362 57.167 54.840 -0.058 0.000 0.745 467 L CB -1.599 40.368 42.059 -0.154 0.000 0.892 467 L HN 0.332 nan 8.230 nan 0.000 0.431 468 P HA -0.208 nan 4.420 nan 0.000 0.217 468 P C 1.854 179.162 177.300 0.013 0.000 1.148 468 P CA 1.605 64.690 63.100 -0.025 0.000 0.828 468 P CB -0.009 31.679 31.700 -0.019 0.000 0.783 469 L N -1.797 119.443 121.223 0.028 0.000 2.109 469 L HA -0.098 4.242 4.340 0.001 0.000 0.207 469 L C 2.588 179.477 176.870 0.032 0.000 1.086 469 L CA 0.725 55.590 54.840 0.042 0.000 0.760 469 L CB -0.986 41.112 42.059 0.065 0.000 0.910 469 L HN -0.092 nan 8.230 nan 0.000 0.437 470 L N -0.370 120.877 121.223 0.041 0.000 2.056 470 L HA -0.161 4.180 4.340 0.001 0.000 0.207 470 L C 2.369 179.286 176.870 0.078 0.000 1.078 470 L CA 1.760 56.639 54.840 0.065 0.000 0.749 470 L CB -0.873 41.237 42.059 0.086 0.000 0.901 470 L HN 0.174 nan 8.230 nan 0.000 0.433 471 L N -1.102 120.161 121.223 0.067 0.000 2.017 471 L HA -0.223 4.117 4.340 0.001 0.000 0.208 471 L C 2.672 179.583 176.870 0.068 0.000 1.073 471 L CA 1.116 56.006 54.840 0.083 0.000 0.745 471 L CB -0.576 41.515 42.059 0.054 0.000 0.894 471 L HN 0.185 nan 8.230 nan 0.000 0.432 472 K N 0.134 120.561 120.400 0.045 0.000 2.032 472 K HA -0.192 4.128 4.320 0.001 0.000 0.209 472 K C 2.152 178.770 176.600 0.030 0.000 1.048 472 K CA 1.728 58.037 56.287 0.037 0.000 0.927 472 K CB -0.340 32.170 32.500 0.016 0.000 0.712 472 K HN 0.317 nan 8.250 nan 0.000 0.441 473 A N 0.729 123.551 122.820 0.003 0.000 1.873 473 A HA -0.179 4.142 4.320 0.001 0.000 0.215 473 A C 2.643 180.217 177.584 -0.017 0.000 1.186 473 A CA 1.754 53.777 52.037 -0.023 0.000 0.616 473 A CB -0.975 17.994 19.000 -0.051 0.000 0.823 473 A HN 0.447 nan 8.150 nan 0.000 0.442 474 C N -0.835 118.461 119.300 -0.007 0.000 2.422 474 C HA 0.094 4.555 4.460 0.001 0.000 0.279 474 C C 3.254 178.192 174.990 -0.087 0.000 1.305 474 C CA 0.579 59.558 59.018 -0.065 0.000 1.757 474 C CB -1.422 26.340 27.740 0.037 0.000 1.962 474 C HN 0.690 nan 8.230 nan 0.000 0.499 475 A N -0.530 122.290 122.820 0.000 0.000 1.898 475 A HA -0.212 4.108 4.320 0.001 0.000 0.216 475 A C 1.983 179.576 177.584 0.015 0.000 1.181 475 A CA 1.647 53.691 52.037 0.011 0.000 0.620 475 A CB -0.965 18.071 19.000 0.060 0.000 0.819 475 A HN 0.657 nan 8.150 nan 0.000 0.442 476 Y N 0.151 120.399 120.300 -0.088 0.000 2.224 476 Y HA -0.120 4.431 4.550 0.001 0.000 0.289 476 Y C 1.923 177.745 175.900 -0.130 0.000 1.146 476 Y CA 1.819 59.862 58.100 -0.094 0.000 1.182 476 Y CB -0.169 38.234 38.460 -0.094 0.000 0.983 476 Y HN 0.211 nan 8.280 nan 0.000 0.524 477 L N -0.971 120.201 121.223 -0.086 0.000 2.156 477 L HA -0.166 4.175 4.340 0.001 0.000 0.208 477 L C 1.991 178.745 176.870 -0.194 0.000 1.095 477 L CA 0.299 54.990 54.840 -0.248 0.000 0.770 477 L CB -0.343 41.415 42.059 -0.501 0.000 0.914 477 L HN 0.258 nan 8.230 nan 0.000 0.439 478 L N -0.223 120.914 121.223 -0.144 0.000 2.275 478 L HA -0.165 4.176 4.340 0.001 0.000 0.215 478 L C 2.257 179.074 176.870 -0.088 0.000 1.119 478 L CA 1.640 56.428 54.840 -0.088 0.000 0.790 478 L CB -0.639 41.329 42.059 -0.152 0.000 0.919 478 L HN 0.168 nan 8.230 nan 0.000 0.443 479 K N -1.176 119.135 120.400 -0.148 0.000 2.284 479 K HA -0.060 4.260 4.320 0.001 0.000 0.198 479 K C 1.786 178.271 176.600 -0.192 0.000 1.048 479 K CA 0.365 56.556 56.287 -0.161 0.000 0.987 479 K CB 0.294 32.680 32.500 -0.190 0.000 0.800 479 K HN 0.299 nan 8.250 nan 0.000 0.486 480 E N 0.906 120.949 120.200 -0.262 0.000 2.112 480 E HA -0.058 4.293 4.350 0.001 0.000 0.190 480 E C 0.061 176.606 176.600 -0.091 0.000 0.979 480 E CA 0.607 56.874 56.400 -0.221 0.000 0.814 480 E CB 0.356 29.879 29.700 -0.295 0.000 0.762 480 E HN 0.129 nan 8.360 nan 0.000 0.460 481 L N 2.434 123.640 121.223 -0.027 0.000 2.506 481 L HA 0.275 4.616 4.340 0.001 0.000 0.247 481 L C -1.848 175.120 176.870 0.164 0.000 1.141 481 L CA -1.378 53.530 54.840 0.113 0.000 0.973 481 L CB 1.257 43.454 42.059 0.230 0.000 1.319 481 L HN 0.004 nan 8.230 nan 0.000 0.455 482 P HA -0.158 nan 4.420 nan 0.000 0.222 482 P C 0.526 177.833 177.300 0.013 0.000 1.147 482 P CA 1.006 64.117 63.100 0.018 0.000 0.790 482 P CB 0.440 32.127 31.700 -0.022 0.000 0.780 483 D N -0.621 119.779 120.400 0.000 0.000 2.263 483 D HA -0.109 4.531 4.640 0.001 0.000 0.208 483 D C 1.571 177.738 176.300 -0.222 0.000 0.971 483 D CA 0.871 54.794 54.000 -0.129 0.000 0.867 483 D CB -0.745 39.924 40.800 -0.219 0.000 0.929 483 D HN 0.255 nan 8.370 nan 0.000 0.492 484 F N 0.180 120.090 119.950 -0.066 0.000 2.558 484 F HA 0.004 4.532 4.527 0.001 0.000 0.298 484 F C 1.361 177.128 175.800 -0.055 0.000 1.119 484 F CA 0.271 58.222 58.000 -0.083 0.000 1.451 484 F CB 0.002 38.921 39.000 -0.134 0.000 1.091 484 F HN -0.182 nan 8.300 nan 0.000 0.563 485 N N 0.484 119.220 118.700 0.061 0.000 2.839 485 N HA 0.120 4.861 4.740 0.001 0.000 0.314 485 N C -0.770 174.688 175.510 -0.086 0.000 1.449 485 N CA -0.097 52.938 53.050 -0.026 0.000 1.050 485 N CB -0.015 38.427 38.487 -0.075 0.000 1.364 485 N HN 0.094 nan 8.380 nan 0.000 0.512 486 S N -1.652 114.007 115.700 -0.069 0.000 2.671 486 S HA 0.770 5.240 4.470 0.001 0.000 0.277 486 S C -0.962 173.602 174.600 -0.060 0.000 1.165 486 S CA -0.689 57.461 58.200 -0.084 0.000 0.822 486 S CB 1.569 64.718 63.200 -0.086 0.000 1.150 486 S HN -0.024 nan 8.310 nan 0.000 0.479 487 S N 0.305 115.975 115.700 -0.049 0.000 2.549 487 S HA 0.602 5.072 4.470 0.001 0.000 0.280 487 S C -1.322 173.258 174.600 -0.034 0.000 1.109 487 S CA -0.662 57.519 58.200 -0.032 0.000 0.905 487 S CB 1.375 64.569 63.200 -0.010 0.000 1.081 487 S HN 0.816 nan 8.310 nan 0.000 0.477 488 L N 3.272 124.475 121.223 -0.035 0.000 2.418 488 L HA 0.509 4.850 4.340 0.001 0.000 0.274 488 L C 0.587 177.445 176.870 -0.020 0.000 1.135 488 L CA 0.226 55.047 54.840 -0.033 0.000 0.870 488 L CB -0.162 41.874 42.059 -0.038 0.000 1.154 488 L HN 0.841 nan 8.230 nan 0.000 0.462 489 A N 6.959 129.768 122.820 -0.018 0.000 2.507 489 A HA 0.348 4.668 4.320 0.001 0.000 0.235 489 A C -1.489 176.089 177.584 -0.010 0.000 1.070 489 A CA -0.586 51.446 52.037 -0.010 0.000 0.768 489 A CB -0.503 18.491 19.000 -0.010 0.000 1.011 489 A HN 0.800 nan 8.150 nan 0.000 0.502 490 P HA -0.070 nan 4.420 nan 0.000 0.226 490 P C 1.231 178.525 177.300 -0.010 0.000 1.153 490 P CA 1.393 64.489 63.100 -0.007 0.000 0.777 490 P CB -0.037 31.662 31.700 -0.002 0.000 0.794 491 S N -1.068 114.626 115.700 -0.010 0.000 2.500 491 S HA 0.058 4.529 4.470 0.001 0.000 0.239 491 S C 1.922 176.513 174.600 -0.016 0.000 0.989 491 S CA 0.757 58.950 58.200 -0.012 0.000 0.951 491 S CB -1.655 61.538 63.200 -0.011 0.000 0.759 491 S HN 0.322 nan 8.310 nan 0.000 0.523 492 G N 0.092 108.880 108.800 -0.019 0.000 2.175 492 G HA2 -0.320 3.640 3.960 0.001 0.000 0.265 492 G HA3 -0.320 3.640 3.960 0.001 0.000 0.265 492 G C 0.628 175.513 174.900 -0.026 0.000 0.979 492 G CA 0.895 45.980 45.100 -0.025 0.000 0.663 492 G HN 1.162 nan 8.290 nan 0.000 0.533 493 Q N -1.673 118.113 119.800 -0.023 0.000 2.159 493 Q HA 0.860 5.200 4.340 0.001 0.000 0.217 493 Q C 0.698 176.684 176.000 -0.023 0.000 0.818 493 Q CA 1.585 57.374 55.803 -0.023 0.000 1.008 493 Q CB 0.673 29.399 28.738 -0.019 0.000 1.148 493 Q HN 2.465 nan 8.270 nan 0.000 0.491 494 A N -0.316 122.490 122.820 -0.024 0.000 2.612 494 A HA 0.797 5.118 4.320 0.001 0.000 0.293 494 A C -1.755 175.812 177.584 -0.029 0.000 1.075 494 A CA -0.500 51.523 52.037 -0.024 0.000 0.680 494 A CB 1.122 20.112 19.000 -0.018 0.000 1.279 494 A HN 0.357 nan 8.150 nan 0.000 0.411 495 L N 0.750 121.953 121.223 -0.033 0.000 2.331 495 L HA 0.640 4.981 4.340 0.001 0.000 0.275 495 L C -0.483 176.368 176.870 -0.031 0.000 1.022 495 L CA -0.125 54.691 54.840 -0.039 0.000 0.812 495 L CB 1.664 43.692 42.059 -0.052 0.000 1.257 495 L HN 0.590 nan 8.230 nan 0.000 0.435 496 I N 2.490 123.042 120.570 -0.030 0.000 2.359 496 I HA 0.360 4.531 4.170 0.001 0.000 0.284 496 I C -0.102 175.990 176.117 -0.042 0.000 1.018 496 I CA -0.432 60.855 61.300 -0.021 0.000 1.173 496 I CB 0.907 38.905 38.000 -0.004 0.000 1.326 496 I HN 0.473 nan 8.210 nan 0.000 0.462 497 R N 5.765 126.237 120.500 -0.047 0.000 2.265 497 R HA 0.352 4.692 4.340 0.001 0.000 0.314 497 R C -0.505 175.738 176.300 -0.095 0.000 1.053 497 R CA -0.498 55.558 56.100 -0.074 0.000 0.931 497 R CB 0.932 31.197 30.300 -0.059 0.000 1.024 497 R HN 0.416 nan 8.270 nan 0.000 0.457 498 K N 2.769 123.054 120.400 -0.193 0.000 2.201 498 K HA 0.157 4.478 4.320 0.001 0.000 0.278 498 K C 0.311 176.742 176.600 -0.281 0.000 1.027 498 K CA -0.577 55.492 56.287 -0.363 0.000 0.909 498 K CB 1.217 33.247 32.500 -0.784 0.000 1.062 498 K HN 0.209 nan 8.250 nan 0.000 0.465 499 K N 2.222 122.567 120.400 -0.091 0.000 2.437 499 K HA 0.061 4.382 4.320 0.001 0.000 0.198 499 K C -0.087 176.535 176.600 0.037 0.000 1.024 499 K CA 0.241 56.519 56.287 -0.014 0.000 1.148 499 K CB -0.087 32.446 32.500 0.056 0.000 0.860 499 K HN 0.502 nan 8.250 nan 0.000 0.515 500 Y N -2.738 117.505 120.300 -0.094 0.000 2.587 500 Y HA 0.656 5.207 4.550 0.001 0.000 0.337 500 Y C -0.057 175.722 175.900 -0.200 0.000 1.065 500 Y CA -1.762 56.249 58.100 -0.149 0.000 1.126 500 Y CB 0.991 39.302 38.460 -0.248 0.000 1.279 500 Y HN -0.319 nan 8.280 nan 0.000 0.489 501 V N 2.330 122.232 119.914 -0.020 0.000 2.357 501 V HA 0.344 4.465 4.120 0.001 0.000 0.281 501 V C -1.147 175.027 176.094 0.133 0.000 1.015 501 V CA -0.679 61.605 62.300 -0.026 0.000 0.827 501 V CB 0.141 31.977 31.823 0.021 0.000 1.018 501 V HN 0.930 nan 8.190 nan 0.000 0.432 502 H N 4.652 123.855 119.070 0.221 0.000 2.529 502 H HA 0.723 5.280 4.556 0.001 0.000 0.348 502 H C -0.787 174.669 175.328 0.212 0.000 1.079 502 H CA -0.800 55.379 56.048 0.218 0.000 1.198 502 H CB 2.457 32.364 29.762 0.241 0.000 1.521 502 H HN 0.461 nan 8.280 nan 0.000 0.514 503 I N 1.942 122.714 120.570 0.337 0.000 2.545 503 I HA 0.394 4.565 4.170 0.001 0.000 0.292 503 I C 0.473 176.780 176.117 0.318 0.000 1.040 503 I CA -0.706 60.792 61.300 0.330 0.000 1.068 503 I CB 2.191 40.389 38.000 0.330 0.000 1.251 503 I HN 0.683 nan 8.210 nan 0.000 0.424 504 G N 4.502 113.466 108.800 0.273 0.000 2.461 504 G HA2 0.748 4.708 3.960 0.001 0.000 0.329 504 G HA3 0.748 4.708 3.960 0.001 0.000 0.329 504 G C -1.256 173.818 174.900 0.290 0.000 1.170 504 G CA -0.354 44.870 45.100 0.208 0.000 0.935 504 G HN 0.553 nan 8.290 nan 0.000 0.492 505 F N -1.000 118.996 119.950 0.077 0.000 2.591 505 F HA 0.777 5.305 4.527 0.001 0.000 0.309 505 F C -0.073 175.761 175.800 0.057 0.000 1.098 505 F CA -1.870 56.172 58.000 0.070 0.000 0.937 505 F CB 1.368 40.413 39.000 0.074 0.000 1.250 505 F HN 0.687 nan 8.300 nan 0.000 0.447 506 A N 2.746 125.662 122.820 0.159 0.000 2.409 506 A HA 0.630 4.950 4.320 0.001 0.000 0.267 506 A C -0.800 176.820 177.584 0.060 0.000 1.127 506 A CA -0.479 51.593 52.037 0.057 0.000 0.795 506 A CB 0.336 19.399 19.000 0.105 0.000 1.061 506 A HN 0.774 nan 8.150 nan 0.000 0.502 507 V N 3.926 123.823 119.914 -0.029 0.000 2.448 507 V HA 0.266 4.386 4.120 0.001 0.000 0.295 507 V C -0.577 175.527 176.094 0.018 0.000 1.025 507 V CA -0.788 61.520 62.300 0.013 0.000 0.859 507 V CB 1.829 33.630 31.823 -0.037 0.000 0.988 507 V HN 0.884 nan 8.190 nan 0.000 0.431 508 D N 3.240 123.667 120.400 0.045 0.000 2.317 508 D HA 0.415 5.056 4.640 0.001 0.000 0.234 508 D C 0.243 176.558 176.300 0.025 0.000 1.112 508 D CA 0.160 54.180 54.000 0.032 0.000 0.840 508 D CB 2.120 42.945 40.800 0.042 0.000 1.078 508 D HN 0.708 nan 8.370 nan 0.000 0.486 509 T N -0.462 114.098 114.554 0.010 0.000 2.949 509 T HA 0.453 4.804 4.350 0.001 0.000 0.287 509 T C -1.986 172.717 174.700 0.004 0.000 1.034 509 T CA -1.969 60.136 62.100 0.007 0.000 1.018 509 T CB 2.256 71.124 68.868 -0.001 0.000 1.135 509 T HN -0.115 nan 8.240 nan 0.000 0.532 510 P HA 0.045 nan 4.420 nan 0.000 0.218 510 P C 0.720 178.019 177.300 -0.003 0.000 1.149 510 P CA 0.832 63.932 63.100 0.000 0.000 0.817 510 P CB 0.031 31.732 31.700 0.001 0.000 0.785 511 D N -1.497 118.901 120.400 -0.003 0.000 2.317 511 D HA 0.182 4.823 4.640 0.001 0.000 0.211 511 D C 1.105 177.402 176.300 -0.005 0.000 0.966 511 D CA 1.194 55.192 54.000 -0.004 0.000 0.876 511 D CB -0.002 40.796 40.800 -0.003 0.000 0.927 511 D HN 0.154 nan 8.370 nan 0.000 0.519 512 G N -0.974 107.823 108.800 -0.005 0.000 2.357 512 G HA2 0.043 4.004 3.960 0.001 0.000 0.289 512 G HA3 0.043 4.004 3.960 0.001 0.000 0.289 512 G C -1.715 173.182 174.900 -0.005 0.000 1.302 512 G CA -0.716 44.381 45.100 -0.005 0.000 0.936 512 G HN 0.187 nan 8.290 nan 0.000 0.513 513 L N 0.386 121.607 121.223 -0.004 0.000 2.360 513 L HA 0.772 5.112 4.340 0.001 0.000 0.276 513 L C -0.134 176.726 176.870 -0.016 0.000 1.121 513 L CA -0.154 54.684 54.840 -0.005 0.000 0.845 513 L CB 0.279 42.340 42.059 0.004 0.000 1.143 513 L HN 0.525 nan 8.230 nan 0.000 0.452 514 L N 5.477 126.679 121.223 -0.035 0.000 2.370 514 L HA 0.608 4.948 4.340 0.001 0.000 0.266 514 L C -0.946 175.861 176.870 -0.104 0.000 1.002 514 L CA -0.984 53.820 54.840 -0.060 0.000 0.818 514 L CB 2.293 44.312 42.059 -0.068 0.000 1.325 514 L HN 0.279 nan 8.230 nan 0.000 0.418 515 V N 2.658 122.502 119.914 -0.118 0.000 2.467 515 V HA 0.222 4.343 4.120 0.001 0.000 0.260 515 V C -2.142 173.827 176.094 -0.209 0.000 0.963 515 V CA -1.286 60.911 62.300 -0.171 0.000 0.856 515 V CB 0.954 32.737 31.823 -0.067 0.000 1.087 515 V HN 0.569 nan 8.190 nan 0.000 0.467 516 P HA 0.122 nan 4.420 nan 0.000 0.269 516 P C -0.491 176.685 177.300 -0.207 0.000 1.217 516 P CA 0.296 63.223 63.100 -0.288 0.000 0.783 516 P CB 1.413 32.884 31.700 -0.380 0.000 0.898 517 V N 3.229 123.122 119.914 -0.034 0.000 2.540 517 V HA 0.368 4.489 4.120 0.001 0.000 0.302 517 V C 0.444 176.618 176.094 0.133 0.000 1.035 517 V CA -0.670 61.680 62.300 0.084 0.000 0.873 517 V CB 1.696 33.566 31.823 0.079 0.000 0.992 517 V HN 0.360 nan 8.190 nan 0.000 0.428 518 I N 5.308 126.007 120.570 0.215 0.000 2.336 518 I HA 0.497 4.667 4.170 0.001 0.000 0.292 518 I C 0.125 176.331 176.117 0.148 0.000 0.991 518 I CA -0.668 60.737 61.300 0.176 0.000 1.227 518 I CB 1.173 39.304 38.000 0.218 0.000 1.366 518 I HN 0.428 nan 8.210 nan 0.000 0.466 519 R N 5.513 126.037 120.500 0.041 0.000 2.404 519 R HA 0.275 4.615 4.340 0.001 0.000 0.291 519 R C -0.060 176.338 176.300 0.163 0.000 1.025 519 R CA -0.603 55.467 56.100 -0.050 0.000 0.991 519 R CB 0.578 30.689 30.300 -0.315 0.000 1.053 519 R HN 0.638 nan 8.270 nan 0.000 0.479 520 N N 0.853 119.794 118.700 0.403 0.000 2.696 520 N HA -0.155 4.586 4.740 0.001 0.000 0.256 520 N C 0.883 176.496 175.510 0.171 0.000 1.031 520 N CA 0.506 53.717 53.050 0.267 0.000 0.730 520 N CB -1.110 37.486 38.487 0.183 0.000 0.894 520 N HN 0.346 nan 8.380 nan 0.000 0.544 521 V N 0.587 120.610 119.914 0.182 0.000 2.407 521 V HA -0.264 3.856 4.120 0.001 0.000 0.248 521 V C 2.243 178.399 176.094 0.104 0.000 1.055 521 V CA 2.338 64.718 62.300 0.134 0.000 1.049 521 V CB -0.231 31.679 31.823 0.144 0.000 0.662 521 V HN 0.561 nan 8.190 nan 0.000 0.455 522 D N -0.000 120.461 120.400 0.102 0.000 2.311 522 D HA -0.256 4.385 4.640 0.001 0.000 0.212 522 D C 1.737 178.082 176.300 0.076 0.000 0.972 522 D CA 1.164 55.213 54.000 0.082 0.000 0.887 522 D CB -0.228 40.612 40.800 0.067 0.000 0.915 522 D HN 0.533 nan 8.370 nan 0.000 0.497 523 Q N -0.686 119.162 119.800 0.079 0.000 2.247 523 Q HA 0.211 4.551 4.340 0.001 0.000 0.211 523 Q C 0.058 176.093 176.000 0.057 0.000 0.861 523 Q CA -0.086 55.756 55.803 0.065 0.000 0.949 523 Q CB 0.902 29.679 28.738 0.066 0.000 1.115 523 Q HN 0.157 nan 8.270 nan 0.000 0.507 524 K N 0.049 120.485 120.400 0.060 0.000 2.211 524 K HA 0.474 4.795 4.320 0.001 0.000 0.237 524 K C -0.167 176.459 176.600 0.043 0.000 1.002 524 K CA -0.523 55.794 56.287 0.050 0.000 0.885 524 K CB 1.662 34.194 32.500 0.053 0.000 1.136 524 K HN -0.016 nan 8.250 nan 0.000 0.448 525 S N -0.183 115.540 115.700 0.037 0.000 2.747 525 S HA 0.305 4.776 4.470 0.001 0.000 0.300 525 S C 1.187 175.809 174.600 0.036 0.000 1.121 525 S CA -0.823 57.399 58.200 0.036 0.000 0.995 525 S CB 0.473 63.694 63.200 0.034 0.000 1.113 525 S HN 0.553 nan 8.310 nan 0.000 0.547 526 L N 0.115 121.365 121.223 0.045 0.000 2.083 526 L HA -0.035 4.305 4.340 0.001 0.000 0.209 526 L C 2.219 179.104 176.870 0.025 0.000 1.083 526 L CA 1.093 55.960 54.840 0.045 0.000 0.752 526 L CB -0.657 41.453 42.059 0.085 0.000 0.899 526 L HN 0.645 nan 8.230 nan 0.000 0.433 527 L N -1.073 120.164 121.223 0.023 0.000 2.240 527 L HA -0.115 4.225 4.340 0.001 0.000 0.211 527 L C 2.575 179.451 176.870 0.009 0.000 1.106 527 L CA 0.744 55.589 54.840 0.008 0.000 0.793 527 L CB -0.363 41.699 42.059 0.005 0.000 0.927 527 L HN 0.346 nan 8.230 nan 0.000 0.446 528 Q N 0.236 120.047 119.800 0.017 0.000 2.046 528 Q HA -0.163 4.178 4.340 0.001 0.000 0.200 528 Q C 2.364 178.374 176.000 0.018 0.000 0.975 528 Q CA 1.265 57.080 55.803 0.019 0.000 0.836 528 Q CB -0.144 28.610 28.738 0.026 0.000 0.896 528 Q HN 0.469 nan 8.270 nan 0.000 0.428 529 L N 0.427 121.660 121.223 0.017 0.000 2.042 529 L HA -0.208 4.132 4.340 0.001 0.000 0.210 529 L C 2.562 179.419 176.870 -0.021 0.000 1.076 529 L CA 0.992 55.836 54.840 0.006 0.000 0.749 529 L CB -0.703 41.360 42.059 0.006 0.000 0.893 529 L HN 0.226 nan 8.230 nan 0.000 0.432 530 A N 0.127 122.934 122.820 -0.021 0.000 1.908 530 A HA -0.200 4.120 4.320 0.001 0.000 0.218 530 A C 2.543 180.112 177.584 -0.026 0.000 1.181 530 A CA 1.946 53.962 52.037 -0.036 0.000 0.627 530 A CB -0.715 18.268 19.000 -0.028 0.000 0.818 530 A HN 0.414 nan 8.150 nan 0.000 0.445 531 A N -0.705 122.110 122.820 -0.008 0.000 1.873 531 A HA -0.143 4.178 4.320 0.001 0.000 0.215 531 A C 2.039 179.635 177.584 0.019 0.000 1.186 531 A CA 1.708 53.748 52.037 0.004 0.000 0.616 531 A CB -0.546 18.459 19.000 0.009 0.000 0.823 531 A HN 0.625 nan 8.150 nan 0.000 0.442 532 E N -0.297 119.919 120.200 0.027 0.000 2.110 532 E HA -0.103 4.248 4.350 0.001 0.000 0.193 532 E C 2.192 178.847 176.600 0.092 0.000 0.988 532 E CA 0.879 57.313 56.400 0.056 0.000 0.804 532 E CB -0.222 29.513 29.700 0.059 0.000 0.745 532 E HN 0.553 nan 8.360 nan 0.000 0.458 533 A N 1.308 124.150 122.820 0.036 0.000 1.865 533 A HA -0.186 4.135 4.320 0.001 0.000 0.217 533 A C 2.422 180.071 177.584 0.108 0.000 1.191 533 A CA 2.051 54.081 52.037 -0.011 0.000 0.623 533 A CB -0.977 17.849 19.000 -0.289 0.000 0.826 533 A HN 0.396 nan 8.150 nan 0.000 0.444 534 A N -0.597 122.245 122.820 0.037 0.000 1.940 534 A HA -0.211 4.110 4.320 0.001 0.000 0.219 534 A C 2.078 179.707 177.584 0.075 0.000 1.176 534 A CA 1.915 53.982 52.037 0.050 0.000 0.631 534 A CB -0.538 18.472 19.000 0.015 0.000 0.814 534 A HN 0.716 nan 8.150 nan 0.000 0.446 535 E N 0.023 120.267 120.200 0.074 0.000 2.028 535 E HA -0.158 4.193 4.350 0.001 0.000 0.191 535 E C 1.997 178.645 176.600 0.081 0.000 0.988 535 E CA 1.185 57.623 56.400 0.064 0.000 0.799 535 E CB -0.248 29.484 29.700 0.053 0.000 0.755 535 E HN 0.619 nan 8.360 nan 0.000 0.447 536 L N 0.579 121.877 121.223 0.125 0.000 2.079 536 L HA -0.193 4.148 4.340 0.001 0.000 0.210 536 L C 2.742 179.666 176.870 0.091 0.000 1.081 536 L CA 1.231 56.137 54.840 0.110 0.000 0.752 536 L CB -0.524 41.638 42.059 0.171 0.000 0.896 536 L HN 0.223 nan 8.230 nan 0.000 0.433 537 A N 0.058 122.983 122.820 0.175 0.000 1.930 537 A HA -0.168 4.152 4.320 0.001 0.000 0.217 537 A C 2.427 180.050 177.584 0.065 0.000 1.175 537 A CA 1.761 53.876 52.037 0.130 0.000 0.627 537 A CB -0.727 18.394 19.000 0.202 0.000 0.815 537 A HN 0.430 nan 8.150 nan 0.000 0.443 538 E N 0.709 120.945 120.200 0.060 0.000 2.047 538 E HA -0.224 4.127 4.350 0.001 0.000 0.191 538 E C 1.961 178.575 176.600 0.024 0.000 0.987 538 E CA 1.751 58.172 56.400 0.036 0.000 0.799 538 E CB -0.705 29.013 29.700 0.030 0.000 0.752 538 E HN 0.778 nan 8.360 nan 0.000 0.449 539 K N 0.083 120.497 120.400 0.024 0.000 2.097 539 K HA 0.050 4.371 4.320 0.001 0.000 0.206 539 K C 2.605 179.207 176.600 0.002 0.000 1.049 539 K CA 1.110 57.404 56.287 0.012 0.000 0.933 539 K CB -0.227 32.279 32.500 0.011 0.000 0.717 539 K HN 0.360 nan 8.250 nan 0.000 0.442 540 A N 1.555 124.373 122.820 -0.004 0.000 1.883 540 A HA -0.187 4.134 4.320 0.001 0.000 0.217 540 A C 2.072 179.651 177.584 -0.009 0.000 1.186 540 A CA 1.508 53.533 52.037 -0.020 0.000 0.624 540 A CB -0.409 18.565 19.000 -0.043 0.000 0.822 540 A HN 0.192 nan 8.150 nan 0.000 0.444 541 R N -0.337 120.165 120.500 0.003 0.000 2.148 541 R HA 0.012 4.352 4.340 0.001 0.000 0.227 541 R C 1.285 177.588 176.300 0.004 0.000 1.103 541 R CA 1.206 57.309 56.100 0.006 0.000 0.983 541 R CB -0.079 30.229 30.300 0.013 0.000 0.874 541 R HN 0.442 nan 8.270 nan 0.000 0.451 542 S N 0.298 116.001 115.700 0.004 0.000 2.614 542 S HA 0.109 4.580 4.470 0.001 0.000 0.230 542 S C -0.014 174.587 174.600 0.001 0.000 0.952 542 S CA -0.143 58.059 58.200 0.004 0.000 0.949 542 S CB 0.406 63.609 63.200 0.006 0.000 0.786 542 S HN 0.154 nan 8.310 nan 0.000 0.478 543 K N 0.110 120.509 120.400 -0.002 0.000 3.104 543 K HA -0.233 4.088 4.320 0.001 0.000 0.285 543 K C 0.850 177.448 176.600 -0.003 0.000 1.136 543 K CA 1.427 57.712 56.287 -0.004 0.000 0.842 543 K CB -2.255 30.244 32.500 -0.002 0.000 1.217 543 K HN 0.465 nan 8.250 nan 0.000 0.467 544 K N 0.341 120.740 120.400 -0.002 0.000 2.500 544 K HA 0.338 4.658 4.320 0.001 0.000 0.206 544 K C 0.143 176.742 176.600 -0.003 0.000 1.034 544 K CA 0.377 56.664 56.287 -0.001 0.000 1.179 544 K CB 0.156 32.657 32.500 0.002 0.000 0.884 544 K HN 0.218 nan 8.250 nan 0.000 0.493 545 L N 0.849 122.068 121.223 -0.008 0.000 2.312 545 L HA 0.680 5.021 4.340 0.001 0.000 0.281 545 L C 0.494 177.357 176.870 -0.011 0.000 1.070 545 L CA -0.449 54.384 54.840 -0.012 0.000 0.805 545 L CB 1.709 43.754 42.059 -0.024 0.000 1.174 545 L HN 0.198 nan 8.230 nan 0.000 0.434 546 G N 3.073 111.867 108.800 -0.010 0.000 2.372 546 G HA2 0.491 4.452 3.960 0.001 0.000 0.323 546 G HA3 0.491 4.452 3.960 0.001 0.000 0.323 546 G C 0.759 175.653 174.900 -0.010 0.000 1.152 546 G CA -0.089 45.007 45.100 -0.008 0.000 0.906 546 G HN 1.106 nan 8.290 nan 0.000 0.460 547 A N 2.320 125.135 122.820 -0.008 0.000 2.038 547 A HA -0.298 4.023 4.320 0.001 0.000 0.224 547 A C 2.038 179.619 177.584 -0.005 0.000 1.190 547 A CA 2.714 54.748 52.037 -0.006 0.000 0.668 547 A CB -0.562 18.437 19.000 -0.001 0.000 0.820 547 A HN 0.748 nan 8.150 nan 0.000 0.474 548 D N -0.016 120.381 120.400 -0.006 0.000 2.133 548 D HA -0.116 4.525 4.640 0.001 0.000 0.192 548 D C 1.640 177.932 176.300 -0.013 0.000 1.001 548 D CA 2.020 56.015 54.000 -0.009 0.000 0.844 548 D CB -0.337 40.456 40.800 -0.011 0.000 0.944 548 D HN 0.453 nan 8.370 nan 0.000 0.447 549 A N -0.998 121.813 122.820 -0.014 0.000 2.276 549 A HA 0.233 4.554 4.320 0.001 0.000 0.212 549 A C 1.535 179.108 177.584 -0.019 0.000 1.230 549 A CA 0.041 52.068 52.037 -0.017 0.000 0.844 549 A CB -0.431 18.559 19.000 -0.017 0.000 0.860 549 A HN 0.330 nan 8.150 nan 0.000 0.486 550 M N -0.404 119.189 119.600 -0.011 0.000 2.785 550 M HA 0.253 4.734 4.480 0.001 0.000 0.374 550 M C -0.262 176.048 176.300 0.017 0.000 1.221 550 M CA 0.310 55.604 55.300 -0.009 0.000 0.912 550 M CB 0.623 33.213 32.600 -0.017 0.000 1.355 550 M HN 0.344 nan 8.290 nan 0.000 0.513 551 Q N -1.071 118.747 119.800 0.030 0.000 2.423 551 Q HA 0.596 4.937 4.340 0.001 0.000 0.278 551 Q C 0.442 176.500 176.000 0.096 0.000 1.097 551 Q CA -0.195 55.639 55.803 0.052 0.000 0.809 551 Q CB 2.351 31.110 28.738 0.035 0.000 1.391 551 Q HN 0.465 nan 8.270 nan 0.000 0.428 552 G N 0.655 109.535 108.800 0.133 0.000 2.221 552 G HA2 -0.244 3.717 3.960 0.001 0.000 0.265 552 G HA3 -0.244 3.717 3.960 0.001 0.000 0.265 552 G C 0.064 175.174 174.900 0.349 0.000 1.041 552 G CA 0.292 45.531 45.100 0.232 0.000 0.807 552 G HN 0.734 nan 8.290 nan 0.000 0.502 553 A N -1.535 121.435 122.820 0.250 0.000 2.351 553 A HA 0.597 4.918 4.320 0.001 0.000 0.257 553 A C 1.518 179.231 177.584 0.215 0.000 1.087 553 A CA 0.449 52.643 52.037 0.262 0.000 0.798 553 A CB 0.602 19.716 19.000 0.190 0.000 1.033 553 A HN 0.994 nan 8.150 nan 0.000 0.488 554 C N -0.584 118.834 119.300 0.196 0.000 2.700 554 C HA 0.476 4.936 4.460 0.001 0.000 0.297 554 C C 0.273 175.408 174.990 0.241 0.000 1.293 554 C CA 0.087 59.178 59.018 0.122 0.000 1.756 554 C CB -1.480 26.267 27.740 0.011 0.000 2.210 554 C HN 0.713 nan 8.230 nan 0.000 0.553 555 F N -0.119 119.877 119.950 0.077 0.000 2.678 555 F HA 0.512 5.040 4.527 0.001 0.000 0.308 555 F C -1.078 174.788 175.800 0.111 0.000 1.118 555 F CA -0.169 57.882 58.000 0.084 0.000 0.959 555 F CB 1.094 40.149 39.000 0.092 0.000 1.305 555 F HN -0.216 nan 8.300 nan 0.000 0.443 556 T N 5.313 119.672 114.554 -0.326 0.000 2.841 556 T HA 0.623 4.974 4.350 0.001 0.000 0.283 556 T C -0.678 173.898 174.700 -0.206 0.000 1.000 556 T CA -0.467 61.553 62.100 -0.133 0.000 0.977 556 T CB 1.460 70.278 68.868 -0.083 0.000 0.979 556 T HN 0.421 nan 8.240 nan 0.000 0.446 557 I N 2.176 122.785 120.570 0.066 0.000 2.377 557 I HA 0.483 4.654 4.170 0.001 0.000 0.293 557 I C 0.134 176.348 176.117 0.162 0.000 0.987 557 I CA -0.584 60.784 61.300 0.114 0.000 1.185 557 I CB 1.814 39.942 38.000 0.213 0.000 1.341 557 I HN 0.498 nan 8.210 nan 0.000 0.455 558 S N 4.637 120.441 115.700 0.174 0.000 2.733 558 S HA 0.355 4.825 4.470 0.001 0.000 0.307 558 S C -0.715 174.079 174.600 0.322 0.000 1.127 558 S CA -0.403 57.946 58.200 0.248 0.000 1.097 558 S CB 1.078 64.445 63.200 0.279 0.000 1.003 558 S HN 0.600 nan 8.310 nan 0.000 0.477 559 S N 4.980 120.841 115.700 0.268 0.000 2.433 559 S HA 0.570 5.041 4.470 0.001 0.000 0.310 559 S C 0.297 175.060 174.600 0.273 0.000 1.097 559 S CA -0.726 57.630 58.200 0.261 0.000 1.103 559 S CB 0.412 63.728 63.200 0.194 0.000 0.992 559 S HN 0.810 nan 8.310 nan 0.000 0.469 560 L N 4.631 125.958 121.223 0.174 0.000 2.808 560 L HA 0.333 4.674 4.340 0.001 0.000 0.246 560 L C 2.284 179.149 176.870 -0.009 0.000 1.153 560 L CA -0.065 54.772 54.840 -0.005 0.000 0.956 560 L CB -0.235 41.643 42.059 -0.302 0.000 1.270 560 L HN 0.846 nan 8.230 nan 0.000 0.528 561 G N 0.900 109.791 108.800 0.151 0.000 2.503 561 G HA2 -0.339 3.621 3.960 0.001 0.000 0.221 561 G HA3 -0.339 3.621 3.960 0.001 0.000 0.221 561 G C 1.248 176.201 174.900 0.087 0.000 1.131 561 G CA 1.467 46.634 45.100 0.111 0.000 0.756 561 G HN 0.745 nan 8.290 nan 0.000 0.572 562 H N -1.011 118.068 119.070 0.014 0.000 2.560 562 H HA 0.282 4.838 4.556 0.001 0.000 0.283 562 H C 1.974 177.298 175.328 -0.006 0.000 1.028 562 H CA 0.946 56.998 56.048 0.007 0.000 1.221 562 H CB -0.116 29.653 29.762 0.011 0.000 1.363 562 H HN 0.460 nan 8.280 nan 0.000 0.594 563 I N -0.940 119.388 120.570 -0.402 0.000 3.570 563 I HA 0.421 4.592 4.170 0.001 0.000 0.270 563 I C 1.127 177.141 176.117 -0.171 0.000 1.162 563 I CA 0.437 61.548 61.300 -0.315 0.000 1.413 563 I CB 1.089 38.830 38.000 -0.432 0.000 1.437 563 I HN 0.504 nan 8.210 nan 0.000 0.457 564 G N -0.181 108.529 108.800 -0.149 0.000 2.356 564 G HA2 0.427 4.388 3.960 0.001 0.000 0.288 564 G HA3 0.427 4.388 3.960 0.001 0.000 0.288 564 G C -0.592 174.264 174.900 -0.073 0.000 1.302 564 G CA -0.064 44.985 45.100 -0.084 0.000 0.887 564 G HN 0.750 nan 8.290 nan 0.000 0.521 565 G N -2.576 106.199 108.800 -0.043 0.000 2.699 565 G HA2 0.325 4.285 3.960 0.001 0.000 0.686 565 G HA3 0.325 4.285 3.960 0.001 0.000 0.686 565 G C 0.442 175.354 174.900 0.021 0.000 1.301 565 G CA 0.621 45.709 45.100 -0.021 0.000 0.816 565 G HN 1.652 nan 8.290 nan 0.000 0.595 566 T N 0.305 114.881 114.554 0.037 0.000 2.990 566 T HA 0.680 5.031 4.350 0.001 0.000 0.249 566 T C 0.827 175.581 174.700 0.091 0.000 1.039 566 T CA 2.160 64.285 62.100 0.042 0.000 1.036 566 T CB -0.170 68.698 68.868 -0.000 0.000 0.994 566 T HN 2.227 nan 8.240 nan 0.000 0.489 567 A N 0.950 123.873 122.820 0.173 0.000 2.517 567 A HA 0.547 4.868 4.320 0.001 0.000 0.296 567 A C -2.086 175.771 177.584 0.456 0.000 0.983 567 A CA -1.043 51.172 52.037 0.296 0.000 0.634 567 A CB 0.193 19.237 19.000 0.073 0.000 1.341 567 A HN 0.354 nan 8.150 nan 0.000 0.438 568 F N -2.025 118.062 119.950 0.227 0.000 2.779 568 F HA 0.827 5.355 4.527 0.001 0.000 0.316 568 F C -0.142 175.799 175.800 0.235 0.000 1.164 568 F CA -0.345 57.763 58.000 0.179 0.000 0.924 568 F CB 1.185 40.241 39.000 0.093 0.000 1.348 568 F HN 0.979 nan 8.300 nan 0.000 0.467 569 T N 0.517 115.151 114.554 0.133 0.000 3.154 569 T HA 0.563 4.913 4.350 0.001 0.000 0.381 569 T C -2.726 171.930 174.700 -0.073 0.000 1.368 569 T CA -1.576 60.505 62.100 -0.032 0.000 1.155 569 T CB 0.304 69.230 68.868 0.095 0.000 1.120 569 T HN 0.581 nan 8.240 nan 0.000 0.570 570 P HA 0.360 nan 4.420 nan 0.000 0.272 570 P C -0.225 177.103 177.300 0.046 0.000 1.240 570 P CA -0.612 62.457 63.100 -0.052 0.000 0.791 570 P CB 1.074 32.679 31.700 -0.158 0.000 0.978 571 I N 0.715 121.345 120.570 0.100 0.000 2.353 571 I HA 0.133 4.304 4.170 0.001 0.000 0.293 571 I C 0.446 176.699 176.117 0.225 0.000 0.992 571 I CA -1.149 60.261 61.300 0.184 0.000 1.268 571 I CB 1.580 39.651 38.000 0.117 0.000 1.387 571 I HN 0.013 nan 8.210 nan 0.000 0.478 572 V N 5.688 125.817 119.914 0.359 0.000 2.599 572 V HA -0.095 4.026 4.120 0.001 0.000 0.300 572 V C 0.628 176.797 176.094 0.124 0.000 1.034 572 V CA 0.157 62.529 62.300 0.121 0.000 1.115 572 V CB 0.494 32.280 31.823 -0.062 0.000 0.934 572 V HN 0.631 nan 8.190 nan 0.000 0.485 573 N N 4.131 122.865 118.700 0.055 0.000 2.968 573 N HA 0.349 5.090 4.740 0.001 0.000 0.271 573 N C 0.165 175.702 175.510 0.045 0.000 1.174 573 N CA -0.021 53.062 53.050 0.055 0.000 1.096 573 N CB 0.302 38.808 38.487 0.033 0.000 1.403 573 N HN 0.856 nan 8.380 nan 0.000 0.522 574 A N 2.327 125.178 122.820 0.053 0.000 2.540 574 A HA 0.152 4.473 4.320 0.001 0.000 0.239 574 A C -0.904 176.703 177.584 0.039 0.000 1.061 574 A CA -0.670 51.388 52.037 0.035 0.000 0.758 574 A CB 0.065 19.088 19.000 0.038 0.000 0.991 574 A HN 0.565 nan 8.150 nan 0.000 0.502 575 P HA 0.078 nan 4.420 nan 0.000 0.255 575 P C -0.018 177.292 177.300 0.017 0.000 1.301 575 P CA 0.134 63.247 63.100 0.021 0.000 0.817 575 P CB 0.211 31.926 31.700 0.024 0.000 1.259 576 E N -0.452 119.765 120.200 0.028 0.000 2.416 576 E HA 0.121 4.472 4.350 0.001 0.000 0.254 576 E C 0.563 177.167 176.600 0.005 0.000 1.241 576 E CA -0.432 55.987 56.400 0.033 0.000 0.969 576 E CB 1.078 30.807 29.700 0.048 0.000 0.999 576 E HN -0.210 nan 8.360 nan 0.000 0.481 577 V N -0.165 119.758 119.914 0.015 0.000 3.477 577 V HA 0.358 4.479 4.120 0.001 0.000 0.297 577 V C -0.402 175.697 176.094 0.008 0.000 1.433 577 V CA 0.728 63.015 62.300 -0.022 0.000 1.052 577 V CB 0.479 32.265 31.823 -0.061 0.000 0.895 577 V HN 0.665 nan 8.190 nan 0.000 0.438 578 A N -0.026 122.824 122.820 0.050 0.000 2.610 578 A HA 0.830 5.151 4.320 0.001 0.000 0.291 578 A C -1.696 175.745 177.584 -0.239 0.000 1.086 578 A CA -0.372 51.686 52.037 0.035 0.000 0.677 578 A CB 1.962 21.124 19.000 0.271 0.000 1.278 578 A HN 0.171 nan 8.150 nan 0.000 0.414 579 I N 0.427 120.797 120.570 -0.334 0.000 2.722 579 I HA 0.502 4.673 4.170 0.001 0.000 0.292 579 I C -1.937 173.969 176.117 -0.351 0.000 1.267 579 I CA -0.771 60.233 61.300 -0.492 0.000 1.036 579 I CB 1.531 39.398 38.000 -0.222 0.000 1.281 579 I HN 0.712 nan 8.210 nan 0.000 0.423 580 L N 6.760 127.795 121.223 -0.314 0.000 2.282 580 L HA 0.664 5.005 4.340 0.001 0.000 0.288 580 L C 0.141 176.989 176.870 -0.035 0.000 1.033 580 L CA -0.349 54.458 54.840 -0.055 0.000 0.807 580 L CB 1.440 43.590 42.059 0.151 0.000 1.209 580 L HN 0.819 nan 8.230 nan 0.000 0.423 581 G N 3.705 112.437 108.800 -0.113 0.000 2.389 581 G HA2 0.553 4.513 3.960 0.001 0.000 0.317 581 G HA3 0.553 4.513 3.960 0.001 0.000 0.317 581 G C -1.176 173.829 174.900 0.175 0.000 1.137 581 G CA -0.301 44.759 45.100 -0.067 0.000 0.870 581 G HN 0.382 nan 8.290 nan 0.000 0.496 582 V N 1.478 121.621 119.914 0.382 0.000 2.483 582 V HA 0.501 4.622 4.120 0.001 0.000 0.297 582 V C 0.038 176.330 176.094 0.329 0.000 1.027 582 V CA -0.558 61.916 62.300 0.290 0.000 0.855 582 V CB 1.296 33.248 31.823 0.214 0.000 0.995 582 V HN 0.831 nan 8.190 nan 0.000 0.424 583 S N 2.784 118.649 115.700 0.274 0.000 2.667 583 S HA 0.512 4.982 4.470 0.001 0.000 0.292 583 S C -0.169 174.507 174.600 0.125 0.000 1.108 583 S CA -0.771 57.549 58.200 0.199 0.000 0.992 583 S CB 0.975 64.302 63.200 0.213 0.000 1.269 583 S HN 0.681 nan 8.310 nan 0.000 0.528 584 K N 1.007 121.454 120.400 0.079 0.000 2.249 584 K HA 0.528 4.849 4.320 0.001 0.000 0.280 584 K C -0.528 176.106 176.600 0.058 0.000 1.033 584 K CA -0.388 55.933 56.287 0.057 0.000 0.946 584 K CB 0.703 33.218 32.500 0.025 0.000 1.005 584 K HN 0.629 nan 8.250 nan 0.000 0.469 585 A N 2.608 125.461 122.820 0.056 0.000 2.354 585 A HA 0.360 4.681 4.320 0.001 0.000 0.269 585 A C -0.424 177.182 177.584 0.037 0.000 1.109 585 A CA -0.261 51.806 52.037 0.051 0.000 0.800 585 A CB 0.386 19.417 19.000 0.051 0.000 1.045 585 A HN 0.796 nan 8.150 nan 0.000 0.489 586 S N 1.798 117.519 115.700 0.034 0.000 2.588 586 S HA 0.662 5.133 4.470 0.001 0.000 0.275 586 S C -0.513 174.102 174.600 0.025 0.000 1.130 586 S CA -0.735 57.479 58.200 0.024 0.000 0.855 586 S CB 1.058 64.268 63.200 0.017 0.000 1.116 586 S HN 0.781 nan 8.310 nan 0.000 0.472 587 M N 2.490 122.102 119.600 0.020 0.000 2.228 587 M HA 0.402 4.883 4.480 0.001 0.000 0.351 587 M C -0.580 175.731 176.300 0.018 0.000 1.233 587 M CA 0.785 56.098 55.300 0.022 0.000 1.129 587 M CB 0.206 32.817 32.600 0.018 0.000 1.604 587 M HN 0.695 nan 8.290 nan 0.000 0.457 588 Q N 5.508 125.324 119.800 0.026 0.000 2.416 588 Q HA 0.545 4.886 4.340 0.001 0.000 0.281 588 Q C -2.723 173.300 176.000 0.039 0.000 1.067 588 Q CA -1.759 54.055 55.803 0.020 0.000 0.809 588 Q CB 2.059 30.813 28.738 0.026 0.000 1.418 588 Q HN 0.442 nan 8.270 nan 0.000 0.411 589 P HA 0.268 nan 4.420 nan 0.000 0.287 589 P C -0.716 176.698 177.300 0.190 0.000 1.281 589 P CA -0.283 62.861 63.100 0.073 0.000 0.781 589 P CB 1.042 32.669 31.700 -0.121 0.000 0.903 590 V N 4.816 124.930 119.914 0.334 0.000 2.540 590 V HA 0.284 4.405 4.120 0.001 0.000 0.302 590 V C -0.032 176.364 176.094 0.504 0.000 1.035 590 V CA -0.852 61.673 62.300 0.376 0.000 0.873 590 V CB 2.457 34.400 31.823 0.200 0.000 0.992 590 V HN 0.671 nan 8.190 nan 0.000 0.428 591 W N 5.614 127.071 121.300 0.262 0.000 2.304 591 W HA 0.196 4.856 4.660 0.001 0.000 0.313 591 W C 0.219 176.697 176.519 -0.068 0.000 1.323 591 W CA -0.195 57.099 57.345 -0.086 0.000 1.223 591 W CB 1.325 30.694 29.460 -0.152 0.000 1.237 591 W HN 0.895 nan 8.180 nan 0.000 0.535 592 D N 3.067 123.103 120.400 -0.607 0.000 2.368 592 D HA 0.189 4.830 4.640 0.001 0.000 0.218 592 D C 1.349 177.257 176.300 -0.653 0.000 1.112 592 D CA 0.440 54.155 54.000 -0.474 0.000 0.834 592 D CB 0.291 40.895 40.800 -0.326 0.000 0.953 592 D HN 0.696 nan 8.370 nan 0.000 0.505 593 G N 0.431 108.518 108.800 -1.188 0.000 2.339 593 G HA2 -0.265 3.696 3.960 0.001 0.000 0.209 593 G HA3 -0.265 3.696 3.960 0.001 0.000 0.209 593 G C 1.175 175.647 174.900 -0.713 0.000 1.015 593 G CA 0.215 44.966 45.100 -0.581 0.000 0.635 593 G HN 0.313 nan 8.290 nan 0.000 0.499 594 K N -0.213 119.515 120.400 -1.119 0.000 2.485 594 K HA 0.676 4.996 4.320 0.001 0.000 0.200 594 K C 0.707 176.709 176.600 -0.997 0.000 1.352 594 K CA 1.020 56.846 56.287 -0.769 0.000 0.953 594 K CB 1.549 33.809 32.500 -0.399 0.000 1.387 594 K HN 1.056 nan 8.250 nan 0.000 0.512 595 A N 0.600 122.733 122.820 -1.145 0.000 2.602 595 A HA 0.675 4.996 4.320 0.001 0.000 0.290 595 A C -1.661 175.618 177.584 -0.507 0.000 1.114 595 A CA -0.653 51.014 52.037 -0.616 0.000 0.683 595 A CB 0.560 19.420 19.000 -0.234 0.000 1.281 595 A HN 0.007 nan 8.150 nan 0.000 0.416 596 F N 0.738 120.734 119.950 0.077 0.000 2.404 596 F HA 0.610 5.138 4.527 0.000 0.000 0.345 596 F C 0.598 176.421 175.800 0.038 0.000 1.110 596 F CA 0.220 58.303 58.000 0.139 0.000 1.130 596 F CB 1.737 40.858 39.000 0.202 0.000 1.129 596 F HN 0.473 nan 8.300 nan 0.000 0.500 597 Q N 5.089 125.008 119.800 0.199 0.000 2.309 597 Q HA 0.423 4.764 4.340 0.001 0.000 0.264 597 Q C -2.581 173.488 176.000 0.115 0.000 1.008 597 Q CA -2.579 53.285 55.803 0.102 0.000 0.853 597 Q CB 1.901 30.661 28.738 0.036 0.000 1.314 597 Q HN 0.176 nan 8.270 nan 0.000 0.448 598 P HA 0.204 nan 4.420 nan 0.000 0.276 598 P C -0.833 176.499 177.300 0.053 0.000 1.253 598 P CA -0.132 63.005 63.100 0.063 0.000 0.766 598 P CB 0.841 32.568 31.700 0.045 0.000 0.845 599 R N 2.522 123.055 120.500 0.056 0.000 2.750 599 R HA 0.465 4.806 4.340 0.001 0.000 0.281 599 R C -0.603 175.724 176.300 0.044 0.000 0.972 599 R CA -1.343 54.786 56.100 0.049 0.000 0.912 599 R CB 1.946 32.281 30.300 0.059 0.000 1.187 599 R HN 0.390 nan 8.270 nan 0.000 0.464 600 L N 3.291 124.537 121.223 0.039 0.000 2.283 600 L HA 0.307 4.648 4.340 0.001 0.000 0.287 600 L C -0.595 176.300 176.870 0.043 0.000 1.073 600 L CA 0.366 55.229 54.840 0.038 0.000 0.822 600 L CB 0.528 42.608 42.059 0.036 0.000 1.186 600 L HN 0.414 nan 8.230 nan 0.000 0.436 601 M N 6.070 125.697 119.600 0.045 0.000 2.238 601 M HA 0.327 4.808 4.480 0.001 0.000 0.350 601 M C -0.856 175.478 176.300 0.057 0.000 1.138 601 M CA -0.686 54.645 55.300 0.051 0.000 1.040 601 M CB 1.430 34.060 32.600 0.051 0.000 1.639 601 M HN 0.488 nan 8.290 nan 0.000 0.451 602 L N 7.048 128.309 121.223 0.064 0.000 2.282 602 L HA 0.601 4.941 4.340 0.001 0.000 0.288 602 L C -2.480 174.445 176.870 0.093 0.000 1.033 602 L CA -1.497 53.389 54.840 0.077 0.000 0.807 602 L CB 1.425 43.530 42.059 0.077 0.000 1.209 602 L HN 0.350 nan 8.230 nan 0.000 0.423 603 P HA 0.364 nan 4.420 nan 0.000 0.287 603 P C -1.262 176.137 177.300 0.166 0.000 1.294 603 P CA -0.088 63.093 63.100 0.134 0.000 0.776 603 P CB 0.846 32.624 31.700 0.130 0.000 0.889 604 L N 2.281 123.606 121.223 0.170 0.000 2.334 604 L HA 0.566 4.907 4.340 0.001 0.000 0.276 604 L C 0.103 177.069 176.870 0.159 0.000 1.014 604 L CA -0.319 54.616 54.840 0.159 0.000 0.815 604 L CB 1.752 43.898 42.059 0.143 0.000 1.268 604 L HN 0.218 nan 8.230 nan 0.000 0.428 605 S N 3.582 119.315 115.700 0.055 0.000 2.745 605 S HA 0.395 4.866 4.470 0.001 0.000 0.283 605 S C -0.716 173.779 174.600 -0.175 0.000 1.170 605 S CA -0.421 57.725 58.200 -0.091 0.000 1.119 605 S CB 1.221 64.316 63.200 -0.175 0.000 1.035 605 S HN 0.400 nan 8.310 nan 0.000 0.483 606 L N 3.662 124.812 121.223 -0.122 0.000 2.261 606 L HA 0.513 4.854 4.340 0.001 0.000 0.289 606 L C -0.089 176.738 176.870 -0.072 0.000 1.059 606 L CA 0.453 55.265 54.840 -0.046 0.000 0.816 606 L CB 0.708 42.805 42.059 0.063 0.000 1.191 606 L HN 0.463 nan 8.230 nan 0.000 0.431 607 S N 4.451 120.089 115.700 -0.103 0.000 2.554 607 S HA 0.651 5.122 4.470 0.001 0.000 0.278 607 S C -0.995 173.602 174.600 -0.005 0.000 1.242 607 S CA -0.246 57.887 58.200 -0.111 0.000 1.051 607 S CB 0.770 63.933 63.200 -0.062 0.000 0.986 607 S HN 0.577 nan 8.310 nan 0.000 0.502 608 Y N -0.784 119.443 120.300 -0.121 0.000 2.615 608 Y HA 0.603 5.153 4.550 0.001 0.000 0.341 608 Y C -0.878 174.903 175.900 -0.199 0.000 1.089 608 Y CA -1.593 56.423 58.100 -0.140 0.000 1.049 608 Y CB 0.617 39.016 38.460 -0.102 0.000 1.296 608 Y HN 0.388 nan 8.280 nan 0.000 0.470 609 D N 0.988 121.395 120.400 0.011 0.000 2.393 609 D HA 0.049 4.690 4.640 0.001 0.000 0.232 609 D C 0.547 176.908 176.300 0.103 0.000 1.192 609 D CA 0.286 54.239 54.000 -0.079 0.000 0.882 609 D CB 0.198 40.940 40.800 -0.097 0.000 1.038 609 D HN 0.809 nan 8.370 nan 0.000 0.499 610 H N 4.614 123.668 119.070 -0.028 0.000 2.545 610 H HA 0.055 4.611 4.556 0.001 0.000 0.282 610 H C 1.364 176.692 175.328 0.001 0.000 1.020 610 H CA 0.976 57.070 56.048 0.077 0.000 1.243 610 H CB 0.360 30.124 29.762 0.003 0.000 1.377 610 H HN 0.430 nan 8.280 nan 0.000 0.581 611 R N -0.922 119.594 120.500 0.026 0.000 2.115 611 R HA -0.048 4.293 4.340 0.001 0.000 0.230 611 R C 2.001 178.281 176.300 -0.033 0.000 1.111 611 R CA 1.448 57.519 56.100 -0.047 0.000 0.976 611 R CB 0.269 30.532 30.300 -0.063 0.000 0.870 611 R HN 0.173 nan 8.270 nan 0.000 0.445 612 V N 0.041 119.938 119.914 -0.028 0.000 2.788 612 V HA 0.135 4.256 4.120 0.001 0.000 0.241 612 V C 0.789 176.815 176.094 -0.114 0.000 1.083 612 V CA 0.557 62.810 62.300 -0.078 0.000 1.103 612 V CB 0.274 32.034 31.823 -0.104 0.000 0.800 612 V HN 0.060 nan 8.190 nan 0.000 0.476 613 I N 2.388 122.902 120.570 -0.092 0.000 2.378 613 I HA 0.313 4.484 4.170 0.001 0.000 0.291 613 I C -0.085 175.995 176.117 -0.062 0.000 0.992 613 I CA -0.293 60.861 61.300 -0.243 0.000 1.154 613 I CB 1.528 39.178 38.000 -0.583 0.000 1.315 613 I HN 0.355 nan 8.210 nan 0.000 0.448 614 N N 4.729 123.387 118.700 -0.070 0.000 2.463 614 N HA 0.178 4.918 4.740 0.001 0.000 0.270 614 N C 0.952 176.368 175.510 -0.157 0.000 1.205 614 N CA -0.288 52.786 53.050 0.040 0.000 0.974 614 N CB 1.082 39.610 38.487 0.069 0.000 1.197 614 N HN 0.676 nan 8.380 nan 0.000 0.504 615 G N -0.028 108.725 108.800 -0.079 0.000 2.440 615 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 615 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 615 G C 1.422 176.289 174.900 -0.055 0.000 1.154 615 G CA 1.263 46.322 45.100 -0.068 0.000 0.767 615 G HN 0.757 nan 8.290 nan 0.000 0.552 616 A N 0.888 123.698 122.820 -0.016 0.000 1.969 616 A HA 0.386 4.707 4.320 0.001 0.000 0.218 616 A C 2.740 180.325 177.584 0.003 0.000 1.169 616 A CA 1.924 53.962 52.037 0.002 0.000 0.635 616 A CB -0.534 18.476 19.000 0.016 0.000 0.810 616 A HN 0.730 nan 8.150 nan 0.000 0.445 617 A N -0.269 122.542 122.820 -0.015 0.000 1.969 617 A HA 0.248 4.568 4.320 0.001 0.000 0.218 617 A C 2.369 180.054 177.584 0.169 0.000 1.169 617 A CA 1.741 53.822 52.037 0.074 0.000 0.635 617 A CB -0.675 18.341 19.000 0.027 0.000 0.810 617 A HN 0.938 nan 8.150 nan 0.000 0.445 618 A N -0.505 122.301 122.820 -0.023 0.000 2.021 618 A HA 0.385 4.706 4.320 0.001 0.000 0.216 618 A C 2.350 179.950 177.584 0.028 0.000 1.163 618 A CA 1.385 53.400 52.037 -0.036 0.000 0.676 618 A CB -0.657 17.978 19.000 -0.608 0.000 0.818 618 A HN 0.890 nan 8.150 nan 0.000 0.453 619 A N -0.220 122.614 122.820 0.023 0.000 1.968 619 A HA -0.077 4.244 4.320 0.001 0.000 0.217 619 A C 2.194 179.811 177.584 0.055 0.000 1.169 619 A CA 1.422 53.491 52.037 0.053 0.000 0.638 619 A CB -0.407 18.622 19.000 0.048 0.000 0.812 619 A HN 0.506 nan 8.150 nan 0.000 0.446 620 R N -1.810 118.722 120.500 0.054 0.000 2.090 620 R HA -0.076 4.265 4.340 0.001 0.000 0.228 620 R C 1.896 178.208 176.300 0.020 0.000 1.110 620 R CA 1.419 57.541 56.100 0.037 0.000 0.973 620 R CB -0.360 29.968 30.300 0.047 0.000 0.869 620 R HN 0.495 nan 8.270 nan 0.000 0.440 621 F N 1.377 121.229 119.950 -0.163 0.000 2.102 621 F HA -0.223 4.305 4.527 0.001 0.000 0.298 621 F C 2.386 178.072 175.800 -0.190 0.000 1.105 621 F CA 2.278 60.086 58.000 -0.321 0.000 1.239 621 F CB -0.513 38.051 39.000 -0.726 0.000 0.991 621 F HN 0.095 nan 8.300 nan 0.000 0.474 622 T N -1.798 112.858 114.554 0.170 0.000 2.867 622 T HA -0.174 4.177 4.350 0.001 0.000 0.268 622 T C 2.126 176.831 174.700 0.010 0.000 1.057 622 T CA 1.191 63.361 62.100 0.116 0.000 1.136 622 T CB -0.472 68.479 68.868 0.138 0.000 0.874 622 T HN 0.196 nan 8.240 nan 0.000 0.466 623 K N 0.875 121.275 120.400 0.000 0.000 2.002 623 K HA -0.070 4.251 4.320 0.001 0.000 0.209 623 K C 2.673 179.235 176.600 -0.064 0.000 1.048 623 K CA 0.895 57.173 56.287 -0.014 0.000 0.930 623 K CB -0.165 32.335 32.500 -0.001 0.000 0.714 623 K HN 0.177 nan 8.250 nan 0.000 0.438 624 R N 0.862 121.290 120.500 -0.120 0.000 2.091 624 R HA -0.142 4.199 4.340 0.001 0.000 0.238 624 R C 2.346 178.533 176.300 -0.189 0.000 1.136 624 R CA 0.802 56.809 56.100 -0.155 0.000 0.959 624 R CB -0.984 29.188 30.300 -0.214 0.000 0.856 624 R HN 0.219 nan 8.270 nan 0.000 0.437 625 L N 0.482 121.541 121.223 -0.272 0.000 2.046 625 L HA -0.044 4.297 4.340 0.001 0.000 0.208 625 L C 2.137 178.948 176.870 -0.098 0.000 1.077 625 L CA 2.198 56.905 54.840 -0.222 0.000 0.747 625 L CB -1.113 40.800 42.059 -0.243 0.000 0.896 625 L HN 0.233 nan 8.230 nan 0.000 0.432 626 G N -1.292 107.474 108.800 -0.057 0.000 2.422 626 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 626 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 626 G C 1.280 176.161 174.900 -0.031 0.000 1.146 626 G CA 0.831 45.920 45.100 -0.018 0.000 0.769 626 G HN 0.410 nan 8.290 nan 0.000 0.547 627 D N 0.405 120.777 120.400 -0.048 0.000 2.117 627 D HA -0.040 4.601 4.640 0.001 0.000 0.198 627 D C 2.653 178.910 176.300 -0.071 0.000 0.982 627 D CA 0.398 54.368 54.000 -0.050 0.000 0.828 627 D CB -0.211 40.558 40.800 -0.052 0.000 0.967 627 D HN 0.273 nan 8.370 nan 0.000 0.464 628 L N 0.274 121.440 121.223 -0.095 0.000 2.027 628 L HA -0.098 4.242 4.340 0.001 0.000 0.206 628 L C 2.528 179.335 176.870 -0.105 0.000 1.074 628 L CA 0.652 55.417 54.840 -0.126 0.000 0.745 628 L CB -0.317 41.651 42.059 -0.151 0.000 0.898 628 L HN 0.048 nan 8.230 nan 0.000 0.433 629 L N -0.476 120.704 121.223 -0.072 0.000 2.141 629 L HA -0.159 4.182 4.340 0.001 0.000 0.209 629 L C 2.765 179.613 176.870 -0.037 0.000 1.094 629 L CA 0.927 55.741 54.840 -0.044 0.000 0.763 629 L CB -0.678 41.373 42.059 -0.014 0.000 0.908 629 L HN 0.241 nan 8.230 nan 0.000 0.437 630 A N -1.319 121.479 122.820 -0.037 0.000 2.014 630 A HA -0.143 4.177 4.320 0.001 0.000 0.218 630 A C 0.747 178.301 177.584 -0.050 0.000 1.163 630 A CA 1.223 53.242 52.037 -0.029 0.000 0.652 630 A CB -0.064 18.923 19.000 -0.021 0.000 0.808 630 A HN 0.340 nan 8.150 nan 0.000 0.449 631 D N -1.346 119.007 120.400 -0.077 0.000 2.381 631 D HA 0.212 4.853 4.640 0.001 0.000 0.245 631 D C 0.140 176.355 176.300 -0.141 0.000 1.297 631 D CA -0.529 53.410 54.000 -0.101 0.000 0.931 631 D CB 0.370 41.117 40.800 -0.088 0.000 1.334 631 D HN -0.011 nan 8.370 nan 0.000 0.535 632 I N 2.802 123.274 120.570 -0.164 0.000 2.850 632 I HA -0.078 4.093 4.170 0.001 0.000 0.266 632 I C 1.778 177.757 176.117 -0.230 0.000 1.257 632 I CA 1.194 62.373 61.300 -0.200 0.000 1.465 632 I CB -0.043 37.840 38.000 -0.195 0.000 1.091 632 I HN 0.244 nan 8.210 nan 0.000 0.467 633 R N 0.210 120.583 120.500 -0.212 0.000 2.235 633 R HA 0.052 4.392 4.340 0.001 0.000 0.213 633 R C 2.124 178.315 176.300 -0.181 0.000 1.059 633 R CA 0.863 56.849 56.100 -0.190 0.000 0.997 633 R CB -0.436 29.771 30.300 -0.155 0.000 0.884 633 R HN 0.415 nan 8.270 nan 0.000 0.462 634 A N 1.060 123.762 122.820 -0.196 0.000 2.172 634 A HA -0.049 4.272 4.320 0.001 0.000 0.216 634 A C 1.920 179.310 177.584 -0.323 0.000 1.154 634 A CA 0.731 52.648 52.037 -0.199 0.000 0.701 634 A CB -0.358 18.538 19.000 -0.174 0.000 0.789 634 A HN 0.219 nan 8.150 nan 0.000 0.465 635 I N -0.778 119.535 120.570 -0.428 0.000 3.001 635 I HA -0.135 4.035 4.170 0.001 0.000 0.268 635 I C 1.576 177.522 176.117 -0.285 0.000 1.267 635 I CA 0.448 61.376 61.300 -0.619 0.000 1.472 635 I CB 0.072 37.772 38.000 -0.500 0.000 1.089 635 I HN 0.228 nan 8.210 nan 0.000 0.468 636 L N -0.101 121.016 121.223 -0.178 0.000 2.446 636 L HA 0.076 4.417 4.340 0.001 0.000 0.219 636 L C 0.972 177.815 176.870 -0.044 0.000 1.116 636 L CA 0.849 55.635 54.840 -0.089 0.000 0.844 636 L CB -0.578 41.426 42.059 -0.092 0.000 0.970 636 L HN 0.066 nan 8.230 nan 0.000 0.457 637 L N 0.000 121.194 121.223 -0.048 0.000 2.949 637 L HA 0.000 4.341 4.340 0.001 0.000 0.249 637 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 637 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 637 L HN 0.000 nan 8.230 nan 0.000 0.502