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 2jkm_1_A DATA FIRST_RESID 413 DATA SEQUENCE RDYEIQRERI ELGRCIGEGQ FGDVHQGIYM SPENPAMAVA IKTCKNCTSD DATA SEQUENCE SVREKFLQEA LTMRQFDHPH IVKLIGVITE NPVWIIMELC TLGELRSFLQ DATA SEQUENCE VRKYSLDLAS LILYAYQLST ALAYLESKRF VHRDIAARNV LVSSNDCVKL DATA SEQUENCE GDFGLSRXXX XXXXXXXXXX XLPIKWMAPE SINFRRFTSA SDVWMFGVCM DATA SEQUENCE WEILMHGVKP FQGVKNNDVI GRIENGERLP MPPNCPPTLY SLMTKCWAYD DATA SEQUENCE PSRRPRFTEL KAQLSTILEE EKLQ 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 413 R HA 0.000 nan 4.340 nan 0.000 0.208 413 R C 0.000 176.153 176.300 -0.245 0.000 0.893 413 R CA 0.000 56.006 56.100 -0.156 0.000 0.921 413 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 414 D N 1.451 121.770 120.400 -0.135 0.000 7.011 414 D HA -0.206 4.492 4.640 0.097 0.000 0.125 414 D C 0.056 176.252 176.300 -0.173 0.000 1.093 414 D CA 0.870 54.812 54.000 -0.097 0.000 0.765 414 D CB -0.032 40.732 40.800 -0.060 0.000 1.507 414 D HN 0.258 nan 8.370 nan 0.000 0.865 415 Y N 1.122 121.391 120.300 -0.051 0.000 2.482 415 Y HA 0.084 4.692 4.550 0.096 0.000 0.270 415 Y C 1.054 176.926 175.900 -0.047 0.000 1.152 415 Y CA 0.006 58.069 58.100 -0.062 0.000 1.292 415 Y CB 0.254 38.667 38.460 -0.078 0.000 1.070 415 Y HN 0.346 nan 8.280 nan 0.000 0.528 416 E N 1.531 121.780 120.200 0.082 0.000 2.328 416 E HA 0.153 4.561 4.350 0.097 0.000 0.265 416 E C -0.768 175.861 176.600 0.048 0.000 1.057 416 E CA 0.306 56.739 56.400 0.054 0.000 0.916 416 E CB -0.035 29.683 29.700 0.029 0.000 0.993 416 E HN 0.228 nan 8.360 nan 0.000 0.446 417 I N 4.390 125.001 120.570 0.069 0.000 2.392 417 I HA 0.154 4.383 4.170 0.097 0.000 0.295 417 I C 0.277 176.449 176.117 0.092 0.000 0.985 417 I CA -0.999 60.364 61.300 0.105 0.000 1.221 417 I CB 1.604 39.694 38.000 0.148 0.000 1.366 417 I HN 0.452 nan 8.210 nan 0.000 0.467 418 Q N 4.388 124.244 119.800 0.093 0.000 2.311 418 Q HA 0.095 4.494 4.340 0.097 0.000 0.272 418 Q C 1.078 177.119 176.000 0.068 0.000 1.012 418 Q CA 0.116 55.952 55.803 0.054 0.000 0.891 418 Q CB 0.913 29.675 28.738 0.040 0.000 1.201 418 Q HN 0.403 nan 8.270 nan 0.000 0.391 419 R N 2.089 122.597 120.500 0.013 0.000 2.152 419 R HA -0.182 4.217 4.340 0.097 0.000 0.232 419 R C 0.546 176.884 176.300 0.063 0.000 1.117 419 R CA 1.304 57.408 56.100 0.007 0.000 0.981 419 R CB 0.373 30.583 30.300 -0.149 0.000 0.870 419 R HN 0.640 nan 8.270 nan 0.000 0.451 420 E N -0.294 119.925 120.200 0.032 0.000 2.418 420 E HA -0.064 4.344 4.350 0.097 0.000 0.197 420 E C 1.377 177.988 176.600 0.019 0.000 1.026 420 E CA 0.573 56.988 56.400 0.025 0.000 0.862 420 E CB 0.096 29.797 29.700 0.002 0.000 0.799 420 E HN 0.205 nan 8.360 nan 0.000 0.518 421 R N 0.130 120.647 120.500 0.030 0.000 2.313 421 R HA 0.101 4.499 4.340 0.097 0.000 0.199 421 R C -0.085 176.229 176.300 0.023 0.000 0.958 421 R CA 0.288 56.360 56.100 -0.047 0.000 1.047 421 R CB 0.392 30.647 30.300 -0.075 0.000 0.955 421 R HN 0.110 nan 8.270 nan 0.000 0.481 422 I N 1.093 121.748 120.570 0.143 0.000 2.378 422 I HA 0.220 4.449 4.170 0.097 0.000 0.291 422 I C -0.116 176.094 176.117 0.155 0.000 0.992 422 I CA -0.779 60.644 61.300 0.206 0.000 1.154 422 I CB 1.632 39.855 38.000 0.371 0.000 1.315 422 I HN -0.065 nan 8.210 nan 0.000 0.448 423 E N 5.559 125.814 120.200 0.092 0.000 2.092 423 E HA 0.295 4.704 4.350 0.097 0.000 0.271 423 E C -1.099 175.512 176.600 0.019 0.000 0.919 423 E CA -0.910 55.526 56.400 0.060 0.000 0.760 423 E CB 1.520 31.241 29.700 0.034 0.000 1.106 423 E HN 0.381 nan 8.360 nan 0.000 0.408 424 L N 4.643 125.856 121.223 -0.016 0.000 2.410 424 L HA 0.318 4.717 4.340 0.097 0.000 0.273 424 L C 0.470 177.311 176.870 -0.050 0.000 1.144 424 L CA 0.714 55.475 54.840 -0.131 0.000 0.863 424 L CB 0.865 42.770 42.059 -0.257 0.000 1.140 424 L HN 0.638 nan 8.230 nan 0.000 0.463 425 G N 4.745 113.539 108.800 -0.010 0.000 2.940 425 G HA2 0.382 4.401 3.960 0.097 0.000 0.164 425 G HA3 0.382 4.401 3.960 0.097 0.000 0.164 425 G C -0.625 174.343 174.900 0.114 0.000 1.326 425 G CA -0.802 44.323 45.100 0.041 0.000 1.020 425 G HN 0.798 nan 8.290 nan 0.000 0.586 426 R N -1.646 118.903 120.500 0.082 0.000 2.594 426 R HA 0.339 4.737 4.340 0.097 0.000 0.272 426 R C -0.102 176.200 176.300 0.002 0.000 1.074 426 R CA -0.532 55.611 56.100 0.070 0.000 1.105 426 R CB 0.351 30.665 30.300 0.023 0.000 1.008 426 R HN 0.361 nan 8.270 nan 0.000 0.472 427 C N 5.627 124.846 119.300 -0.135 0.000 2.633 427 C HA 0.149 4.667 4.460 0.097 0.000 0.415 427 C C 1.662 176.522 174.990 -0.217 0.000 1.393 427 C CA -0.455 58.284 59.018 -0.464 0.000 1.700 427 C CB -1.387 26.092 27.740 -0.436 0.000 2.541 427 C HN 0.976 nan 8.230 nan 0.000 0.603 428 I N 4.226 124.677 120.570 -0.200 0.000 4.082 428 I HA 0.546 4.774 4.170 0.097 0.000 0.337 428 I C 0.750 176.821 176.117 -0.078 0.000 1.352 428 I CA 0.453 61.696 61.300 -0.095 0.000 1.097 428 I CB -0.438 37.530 38.000 -0.053 0.000 1.048 428 I HN 0.818 nan 8.210 nan 0.000 0.393 429 G N 1.081 109.815 108.800 -0.110 0.000 2.368 429 G HA2 0.213 4.232 3.960 0.097 0.000 0.269 429 G HA3 0.213 4.232 3.960 0.097 0.000 0.269 429 G C -1.807 173.051 174.900 -0.069 0.000 1.291 429 G CA -0.637 44.423 45.100 -0.067 0.000 0.903 429 G HN 0.224 nan 8.290 nan 0.000 0.483 430 E N -0.964 119.222 120.200 -0.025 0.000 2.304 430 E HA 0.541 4.949 4.350 0.097 0.000 0.277 430 E C 0.094 176.713 176.600 0.031 0.000 0.898 430 E CA -0.367 56.031 56.400 -0.003 0.000 0.764 430 E CB 2.085 31.780 29.700 -0.008 0.000 1.216 430 E HN 0.871 nan 8.360 nan 0.000 0.419 431 G N 0.892 109.735 108.800 0.072 0.000 2.568 431 G HA2 0.049 4.067 3.960 0.097 0.000 0.293 431 G HA3 0.049 4.067 3.960 0.097 0.000 0.293 431 G C 0.490 175.444 174.900 0.091 0.000 1.347 431 G CA -0.125 45.044 45.100 0.115 0.000 1.039 431 G HN 0.447 nan 8.290 nan 0.000 0.523 432 Q N -1.079 118.784 119.800 0.106 0.000 2.167 432 Q HA -0.005 4.393 4.340 0.097 0.000 0.202 432 Q C 1.996 177.901 176.000 -0.157 0.000 0.970 432 Q CA 1.175 56.948 55.803 -0.051 0.000 0.855 432 Q CB -0.044 28.621 28.738 -0.122 0.000 0.911 432 Q HN 0.591 nan 8.270 nan 0.000 0.438 433 F N -0.750 119.238 119.950 0.062 0.000 2.698 433 F HA 0.235 4.820 4.527 0.097 0.000 0.295 433 F C 1.322 177.064 175.800 -0.097 0.000 1.124 433 F CA 0.585 58.578 58.000 -0.013 0.000 1.426 433 F CB 0.772 39.780 39.000 0.014 0.000 1.120 433 F HN 0.014 nan 8.300 nan 0.000 0.583 434 G N -1.045 107.818 108.800 0.105 0.000 2.327 434 G HA2 0.092 4.111 3.960 0.097 0.000 0.291 434 G HA3 0.092 4.111 3.960 0.097 0.000 0.291 434 G C -1.951 172.983 174.900 0.056 0.000 1.290 434 G CA -1.085 44.039 45.100 0.041 0.000 0.857 434 G HN -0.247 nan 8.290 nan 0.000 0.520 435 D N -0.147 120.281 120.400 0.046 0.000 2.414 435 D HA 0.437 5.136 4.640 0.097 0.000 0.242 435 D C 0.281 176.601 176.300 0.034 0.000 1.129 435 D CA 0.266 54.272 54.000 0.009 0.000 0.885 435 D CB 1.743 42.555 40.800 0.020 0.000 1.198 435 D HN 0.284 nan 8.370 nan 0.000 0.437 436 V N 2.788 122.668 119.914 -0.057 0.000 2.459 436 V HA 0.282 4.461 4.120 0.097 0.000 0.295 436 V C -0.287 175.698 176.094 -0.180 0.000 1.029 436 V CA -0.646 61.640 62.300 -0.023 0.000 0.874 436 V CB 1.383 33.207 31.823 0.002 0.000 0.985 436 V HN 0.492 nan 8.190 nan 0.000 0.438 437 H N 1.953 120.959 119.070 -0.107 0.000 2.616 437 H HA 0.602 5.216 4.556 0.097 0.000 0.353 437 H C -0.004 175.271 175.328 -0.088 0.000 1.170 437 H CA -0.673 55.309 56.048 -0.111 0.000 1.212 437 H CB 1.420 31.073 29.762 -0.182 0.000 1.653 437 H HN 0.740 nan 8.280 nan 0.000 0.537 438 Q N 0.725 120.555 119.800 0.050 0.000 2.212 438 Q HA 0.719 5.118 4.340 0.097 0.000 0.238 438 Q C -0.294 175.723 176.000 0.028 0.000 0.955 438 Q CA -0.903 54.916 55.803 0.027 0.000 0.906 438 Q CB 2.051 30.799 28.738 0.017 0.000 1.215 438 Q HN 0.800 nan 8.270 nan 0.000 0.478 439 G N 0.270 109.082 108.800 0.020 0.000 2.348 439 G HA2 0.453 4.471 3.960 0.097 0.000 0.296 439 G HA3 0.453 4.471 3.960 0.097 0.000 0.296 439 G C -1.847 173.078 174.900 0.042 0.000 1.258 439 G CA -0.917 44.194 45.100 0.018 0.000 0.868 439 G HN 0.577 nan 8.290 nan 0.000 0.488 440 I N 0.007 120.611 120.570 0.057 0.000 2.619 440 I HA 0.426 4.654 4.170 0.097 0.000 0.292 440 I C -1.552 174.641 176.117 0.126 0.000 1.100 440 I CA -0.731 60.615 61.300 0.078 0.000 1.043 440 I CB 2.602 40.628 38.000 0.043 0.000 1.239 440 I HN 0.621 nan 8.210 nan 0.000 0.420 441 Y N 7.277 127.595 120.300 0.029 0.000 2.335 441 Y HA 0.702 5.311 4.550 0.098 0.000 0.339 441 Y C -0.943 174.974 175.900 0.028 0.000 0.987 441 Y CA -0.704 57.418 58.100 0.037 0.000 1.140 441 Y CB 1.055 39.537 38.460 0.037 0.000 1.173 441 Y HN 0.444 nan 8.280 nan 0.000 0.486 442 M N 6.016 125.260 119.600 -0.593 0.000 2.336 442 M HA 0.506 5.045 4.480 0.097 0.000 0.342 442 M C -0.684 175.188 176.300 -0.713 0.000 1.128 442 M CA -0.541 54.477 55.300 -0.471 0.000 1.016 442 M CB 1.895 34.357 32.600 -0.230 0.000 1.665 442 M HN 0.782 nan 8.290 nan 0.000 0.445 443 S N 2.205 117.649 115.700 -0.427 0.000 2.564 443 S HA 0.770 5.298 4.470 0.097 0.000 0.274 443 S C -3.042 171.488 174.600 -0.118 0.000 1.124 443 S CA -1.536 56.501 58.200 -0.272 0.000 0.869 443 S CB 1.470 64.576 63.200 -0.156 0.000 1.105 443 S HN 0.357 nan 8.310 nan 0.000 0.472 444 P HA 0.357 nan 4.420 nan 0.000 0.264 444 P C 0.004 177.289 177.300 -0.025 0.000 1.193 444 P CA 0.511 63.586 63.100 -0.042 0.000 0.763 444 P CB 0.173 31.856 31.700 -0.028 0.000 0.810 445 E N -0.503 119.683 120.200 -0.022 0.000 4.304 445 E HA -0.135 4.274 4.350 0.097 0.000 0.400 445 E C -0.081 176.514 176.600 -0.008 0.000 0.572 445 E CA 0.425 56.818 56.400 -0.012 0.000 1.465 445 E CB -1.106 28.590 29.700 -0.007 0.000 1.881 445 E HN 0.412 nan 8.360 nan 0.000 0.353 446 N N -0.663 118.031 118.700 -0.011 0.000 2.542 446 N HA 0.189 4.988 4.740 0.097 0.000 0.288 446 N C -2.160 173.348 175.510 -0.004 0.000 1.115 446 N CA -1.133 51.917 53.050 -0.001 0.000 0.924 446 N CB 1.557 40.045 38.487 0.001 0.000 1.526 446 N HN -0.222 nan 8.380 nan 0.000 0.515 447 P HA -0.116 nan 4.420 nan 0.000 0.219 447 P C -0.650 176.653 177.300 0.006 0.000 1.158 447 P CA 1.595 64.700 63.100 0.008 0.000 0.895 447 P CB 0.157 31.867 31.700 0.017 0.000 0.792 448 A N -1.766 121.061 122.820 0.013 0.000 2.434 448 A HA 0.210 4.588 4.320 0.097 0.000 0.686 448 A C -0.268 177.347 177.584 0.051 0.000 0.138 448 A CA -0.184 51.862 52.037 0.014 0.000 0.027 448 A CB -2.006 16.992 19.000 -0.003 0.000 3.972 448 A HN 0.274 nan 8.150 nan 0.000 0.548 449 M N 2.177 121.836 119.600 0.098 0.000 2.393 449 M HA 0.886 5.424 4.480 0.097 0.000 0.316 449 M C 0.098 176.460 176.300 0.103 0.000 1.087 449 M CA 0.025 55.389 55.300 0.106 0.000 0.937 449 M CB 2.201 34.879 32.600 0.130 0.000 1.668 449 M HN 2.197 nan 8.290 nan 0.000 0.438 450 A N 2.998 125.857 122.820 0.065 0.000 2.409 450 A HA 0.661 5.040 4.320 0.097 0.000 0.262 450 A C -0.013 177.602 177.584 0.051 0.000 1.113 450 A CA -0.350 51.719 52.037 0.053 0.000 0.790 450 A CB 0.056 19.077 19.000 0.034 0.000 1.046 450 A HN 1.424 nan 8.150 nan 0.000 0.496 451 V N -0.977 118.968 119.914 0.051 0.000 3.078 451 V HA 0.932 5.110 4.120 0.097 0.000 0.311 451 V C -0.014 176.095 176.094 0.024 0.000 1.138 451 V CA -0.523 61.801 62.300 0.040 0.000 1.007 451 V CB 1.367 33.228 31.823 0.062 0.000 1.045 451 V HN 1.664 nan 8.190 nan 0.000 0.432 452 A N 3.069 125.899 122.820 0.016 0.000 2.305 452 A HA 0.916 5.294 4.320 0.097 0.000 0.322 452 A C -0.587 177.000 177.584 0.005 0.000 1.187 452 A CA -0.618 51.426 52.037 0.012 0.000 0.825 452 A CB 0.494 19.504 19.000 0.016 0.000 1.164 452 A HN 0.968 nan 8.150 nan 0.000 0.498 453 I N 2.527 123.085 120.570 -0.020 0.000 2.411 453 I HA 0.241 4.469 4.170 0.097 0.000 0.284 453 I C -0.168 175.928 176.117 -0.036 0.000 1.012 453 I CA -0.198 61.054 61.300 -0.080 0.000 1.119 453 I CB 1.734 39.555 38.000 -0.298 0.000 1.261 453 I HN 0.543 nan 8.210 nan 0.000 0.448 454 K N 4.930 125.374 120.400 0.074 0.000 2.258 454 K HA 0.484 4.862 4.320 0.097 0.000 0.284 454 K C 0.198 176.983 176.600 0.308 0.000 1.051 454 K CA -0.473 55.937 56.287 0.204 0.000 0.923 454 K CB 1.358 34.033 32.500 0.293 0.000 1.046 454 K HN 0.677 nan 8.250 nan 0.000 0.474 455 T N -1.579 113.084 114.554 0.182 0.000 2.949 455 T HA 0.379 4.787 4.350 0.097 0.000 0.287 455 T C -0.413 174.160 174.700 -0.211 0.000 1.034 455 T CA -0.893 61.276 62.100 0.116 0.000 1.018 455 T CB 1.499 70.414 68.868 0.079 0.000 1.135 455 T HN 0.683 nan 8.240 nan 0.000 0.532 456 C N 3.781 122.861 119.300 -0.367 0.000 2.340 456 C HA 0.561 5.079 4.460 0.097 0.000 0.323 456 C C 1.372 176.268 174.990 -0.156 0.000 1.260 456 C CA -0.721 57.976 59.018 -0.536 0.000 1.464 456 C CB -0.413 26.698 27.740 -1.049 0.000 2.156 456 C HN 1.212 nan 8.230 nan 0.000 0.476 457 K N 4.586 124.943 120.400 -0.073 0.000 2.582 457 K HA -0.202 4.176 4.320 0.097 0.000 0.222 457 K C 0.218 176.815 176.600 -0.005 0.000 0.675 457 K CA 1.645 57.923 56.287 -0.015 0.000 0.858 457 K CB -0.315 32.181 32.500 -0.006 0.000 0.289 457 K HN 0.729 nan 8.250 nan 0.000 1.046 458 N N 1.220 119.923 118.700 0.004 0.000 3.209 458 N HA 0.143 4.942 4.740 0.097 0.000 0.309 458 N C -0.763 174.760 175.510 0.021 0.000 1.384 458 N CA -0.078 52.978 53.050 0.011 0.000 1.173 458 N CB 0.031 38.524 38.487 0.010 0.000 1.460 458 N HN 0.368 nan 8.380 nan 0.000 0.534 459 C N -0.412 118.896 119.300 0.014 0.000 2.145 459 C HA 0.305 4.823 4.460 0.097 0.000 0.374 459 C C 1.621 176.623 174.990 0.021 0.000 1.035 459 C CA -0.920 58.116 59.018 0.029 0.000 1.431 459 C CB -1.164 26.591 27.740 0.025 0.000 1.789 459 C HN 0.355 nan 8.230 nan 0.000 0.483 460 T N 1.015 115.583 114.554 0.023 0.000 3.243 460 T HA 0.363 4.771 4.350 0.097 0.000 0.264 460 T C 0.388 175.100 174.700 0.020 0.000 1.000 460 T CA 0.413 62.522 62.100 0.016 0.000 0.901 460 T CB -0.622 68.253 68.868 0.013 0.000 1.083 460 T HN 1.004 nan 8.240 nan 0.000 0.559 461 S N -1.117 114.600 115.700 0.029 0.000 2.550 461 S HA 0.419 4.948 4.470 0.097 0.000 0.270 461 S C 0.018 174.639 174.600 0.036 0.000 1.145 461 S CA -0.800 57.418 58.200 0.030 0.000 0.852 461 S CB 1.463 64.682 63.200 0.032 0.000 1.119 461 S HN -0.021 nan 8.310 nan 0.000 0.465 462 D N 2.026 122.444 120.400 0.030 0.000 2.123 462 D HA -0.134 4.565 4.640 0.097 0.000 0.196 462 D C 2.227 178.551 176.300 0.040 0.000 0.992 462 D CA 2.181 56.199 54.000 0.029 0.000 0.833 462 D CB -0.472 40.340 40.800 0.020 0.000 0.954 462 D HN 0.668 nan 8.370 nan 0.000 0.455 463 S N 0.249 115.976 115.700 0.045 0.000 2.370 463 S HA -0.145 4.383 4.470 0.097 0.000 0.226 463 S C 2.219 176.874 174.600 0.091 0.000 1.033 463 S CA 1.537 59.772 58.200 0.058 0.000 1.011 463 S CB -0.578 62.655 63.200 0.054 0.000 0.852 463 S HN 0.106 nan 8.310 nan 0.000 0.457 464 V N 1.577 121.556 119.914 0.109 0.000 2.427 464 V HA -0.024 4.154 4.120 0.097 0.000 0.248 464 V C 2.935 179.117 176.094 0.146 0.000 1.051 464 V CA 2.002 64.411 62.300 0.181 0.000 1.048 464 V CB -0.952 30.972 31.823 0.168 0.000 0.666 464 V HN 0.360 nan 8.190 nan 0.000 0.456 465 R N 0.215 120.772 120.500 0.095 0.000 2.073 465 R HA -0.134 4.264 4.340 0.097 0.000 0.234 465 R C 2.385 178.719 176.300 0.056 0.000 1.134 465 R CA 1.640 57.797 56.100 0.094 0.000 0.952 465 R CB -0.420 29.920 30.300 0.067 0.000 0.850 465 R HN 0.586 nan 8.270 nan 0.000 0.433 466 E N 0.111 120.329 120.200 0.030 0.000 2.077 466 E HA -0.201 4.207 4.350 0.097 0.000 0.193 466 E C 1.605 178.184 176.600 -0.035 0.000 0.989 466 E CA 1.143 57.540 56.400 -0.005 0.000 0.800 466 E CB 0.141 29.847 29.700 0.010 0.000 0.746 466 E HN 0.243 nan 8.360 nan 0.000 0.452 467 K N -0.079 120.321 120.400 -0.000 0.000 2.026 467 K HA -0.157 4.221 4.320 0.097 0.000 0.208 467 K C 2.100 178.507 176.600 -0.322 0.000 1.048 467 K CA 1.168 57.452 56.287 -0.006 0.000 0.929 467 K CB -0.348 32.304 32.500 0.254 0.000 0.713 467 K HN 0.122 nan 8.250 nan 0.000 0.439 468 F N 1.909 121.358 119.950 -0.835 0.000 2.134 468 F HA -0.132 4.454 4.527 0.098 0.000 0.299 468 F C 1.735 177.248 175.800 -0.479 0.000 1.097 468 F CA 1.291 58.608 58.000 -1.140 0.000 1.264 468 F CB -0.259 38.230 39.000 -0.852 0.000 1.001 468 F HN -0.105 nan 8.300 nan 0.000 0.479 469 L N 0.034 120.986 121.223 -0.453 0.000 2.478 469 L HA -0.107 4.291 4.340 0.097 0.000 0.223 469 L C 2.301 178.974 176.870 -0.329 0.000 1.140 469 L CA 0.677 55.250 54.840 -0.446 0.000 0.842 469 L CB -0.648 41.282 42.059 -0.216 0.000 0.953 469 L HN 0.224 nan 8.230 nan 0.000 0.452 470 Q N 1.123 120.774 119.800 -0.249 0.000 2.135 470 Q HA -0.291 4.107 4.340 0.097 0.000 0.204 470 Q C 1.931 177.832 176.000 -0.165 0.000 0.981 470 Q CA 2.092 57.799 55.803 -0.160 0.000 0.856 470 Q CB -0.101 28.589 28.738 -0.081 0.000 0.902 470 Q HN 0.511 nan 8.270 nan 0.000 0.425 471 E N -0.853 119.227 120.200 -0.200 0.000 2.086 471 E HA -0.279 4.129 4.350 0.097 0.000 0.200 471 E C 1.717 178.191 176.600 -0.210 0.000 1.012 471 E CA 1.519 57.830 56.400 -0.148 0.000 0.812 471 E CB -0.373 29.225 29.700 -0.170 0.000 0.743 471 E HN 0.469 nan 8.360 nan 0.000 0.453 472 A N 0.521 123.159 122.820 -0.302 0.000 1.902 472 A HA -0.144 4.235 4.320 0.097 0.000 0.217 472 A C 2.137 179.504 177.584 -0.360 0.000 1.181 472 A CA 1.234 53.071 52.037 -0.333 0.000 0.623 472 A CB -0.648 18.148 19.000 -0.340 0.000 0.818 472 A HN 0.361 nan 8.150 nan 0.000 0.443 473 L N -0.190 120.855 121.223 -0.296 0.000 2.083 473 L HA -0.123 4.275 4.340 0.097 0.000 0.209 473 L C 2.649 179.332 176.870 -0.310 0.000 1.083 473 L CA 2.471 57.147 54.840 -0.273 0.000 0.752 473 L CB -0.894 41.053 42.059 -0.186 0.000 0.899 473 L HN 0.404 nan 8.230 nan 0.000 0.433 474 T N -1.064 113.323 114.554 -0.278 0.000 2.777 474 T HA -0.194 4.214 4.350 0.097 0.000 0.266 474 T C 1.804 176.081 174.700 -0.705 0.000 1.040 474 T CA 1.713 63.602 62.100 -0.352 0.000 1.141 474 T CB -0.176 68.637 68.868 -0.090 0.000 0.868 474 T HN 0.261 nan 8.240 nan 0.000 0.444 475 M N 0.255 119.533 119.600 -0.535 0.000 2.492 475 M HA 0.110 4.648 4.480 0.097 0.000 0.262 475 M C 2.368 178.329 176.300 -0.565 0.000 1.090 475 M CA 0.640 55.599 55.300 -0.567 0.000 1.110 475 M CB -0.217 32.161 32.600 -0.370 0.000 1.407 475 M HN 0.045 nan 8.290 nan 0.000 0.470 476 R N 0.722 120.883 120.500 -0.566 0.000 2.127 476 R HA -0.186 4.212 4.340 0.097 0.000 0.238 476 R C 1.859 177.928 176.300 -0.385 0.000 1.134 476 R CA 1.554 57.364 56.100 -0.485 0.000 0.975 476 R CB -0.033 29.993 30.300 -0.457 0.000 0.865 476 R HN 0.527 nan 8.270 nan 0.000 0.447 477 Q N -1.172 118.250 119.800 -0.629 0.000 2.311 477 Q HA -0.021 4.378 4.340 0.097 0.000 0.203 477 Q C -0.163 175.636 176.000 -0.335 0.000 0.954 477 Q CA 0.582 56.043 55.803 -0.569 0.000 0.885 477 Q CB 0.248 28.486 28.738 -0.834 0.000 0.963 477 Q HN 0.225 nan 8.270 nan 0.000 0.471 478 F N 0.630 120.513 119.950 -0.111 0.000 2.420 478 F HA 0.317 4.906 4.527 0.103 0.000 0.342 478 F C 0.033 175.799 175.800 -0.056 0.000 1.113 478 F CA -1.251 56.745 58.000 -0.008 0.000 1.059 478 F CB 1.191 40.079 39.000 -0.186 0.000 1.128 478 F HN -0.187 nan 8.300 nan 0.000 0.475 479 D N 2.530 123.035 120.400 0.175 0.000 2.405 479 D HA 0.128 4.826 4.640 0.097 0.000 0.264 479 D C -1.372 174.777 176.300 -0.252 0.000 1.240 479 D CA -0.126 53.861 54.000 -0.022 0.000 0.893 479 D CB 0.241 41.064 40.800 0.038 0.000 1.198 479 D HN 0.550 nan 8.370 nan 0.000 0.514 480 H N 2.206 121.003 119.070 -0.454 0.000 2.806 480 H HA 0.313 4.922 4.556 0.088 0.000 0.367 480 H C -1.980 173.134 175.328 -0.358 0.000 1.136 480 H CA -1.740 53.974 56.048 -0.557 0.000 1.178 480 H CB 2.625 31.863 29.762 -0.873 0.000 1.718 480 H HN 0.042 nan 8.280 nan 0.000 0.540 481 P HA -0.086 nan 4.420 nan 0.000 0.221 481 P C 0.322 177.225 177.300 -0.661 0.000 1.145 481 P CA 1.239 63.935 63.100 -0.673 0.000 0.795 481 P CB 0.231 31.432 31.700 -0.831 0.000 0.775 482 H N -1.563 117.532 119.070 0.043 0.000 2.469 482 H HA 0.389 5.000 4.556 0.092 0.000 0.286 482 H C 0.311 175.691 175.328 0.086 0.000 1.106 482 H CA -0.292 55.817 56.048 0.102 0.000 1.055 482 H CB 0.235 30.065 29.762 0.114 0.000 1.618 482 H HN 0.204 nan 8.280 nan 0.000 0.559 483 I N 0.967 121.593 120.570 0.092 0.000 2.533 483 I HA 0.140 4.369 4.170 0.097 0.000 0.290 483 I C 0.141 176.262 176.117 0.007 0.000 1.056 483 I CA -1.054 60.281 61.300 0.059 0.000 1.057 483 I CB 3.007 40.969 38.000 -0.062 0.000 1.240 483 I HN -0.220 nan 8.210 nan 0.000 0.423 484 V N 5.710 125.659 119.914 0.059 0.000 2.617 484 V HA -0.044 4.135 4.120 0.097 0.000 0.304 484 V C 0.547 176.609 176.094 -0.052 0.000 1.040 484 V CA 0.147 62.460 62.300 0.021 0.000 1.149 484 V CB 0.125 31.995 31.823 0.079 0.000 0.914 484 V HN 0.623 nan 8.190 nan 0.000 0.487 485 K N 3.901 124.270 120.400 -0.052 0.000 2.227 485 K HA 0.406 4.784 4.320 0.097 0.000 0.280 485 K C -0.585 175.975 176.600 -0.066 0.000 1.041 485 K CA -0.831 55.416 56.287 -0.067 0.000 0.905 485 K CB 1.169 33.635 32.500 -0.058 0.000 1.068 485 K HN 0.546 nan 8.250 nan 0.000 0.470 486 L N 5.790 126.957 121.223 -0.093 0.000 2.367 486 L HA 0.167 4.566 4.340 0.097 0.000 0.275 486 L C 0.460 177.327 176.870 -0.006 0.000 1.129 486 L CA 0.643 55.422 54.840 -0.102 0.000 0.839 486 L CB 0.570 42.484 42.059 -0.241 0.000 1.133 486 L HN 0.784 nan 8.230 nan 0.000 0.453 487 I N 3.410 123.974 120.570 -0.011 0.000 2.729 487 I HA 0.394 4.622 4.170 0.097 0.000 0.256 487 I C 1.128 177.291 176.117 0.078 0.000 1.115 487 I CA 0.639 61.931 61.300 -0.013 0.000 1.446 487 I CB 0.059 37.982 38.000 -0.128 0.000 1.176 487 I HN 0.792 nan 8.210 nan 0.000 0.446 488 G N 0.136 108.975 108.800 0.065 0.000 2.428 488 G HA2 0.484 4.503 3.960 0.097 0.000 0.304 488 G HA3 0.484 4.503 3.960 0.097 0.000 0.304 488 G C -1.710 173.225 174.900 0.059 0.000 1.303 488 G CA 0.034 45.218 45.100 0.140 0.000 0.825 488 G HN 0.034 nan 8.290 nan 0.000 0.484 489 V N -2.345 117.614 119.914 0.075 0.000 2.962 489 V HA 0.876 5.054 4.120 0.097 0.000 0.313 489 V C -0.727 175.412 176.094 0.076 0.000 1.099 489 V CA -1.194 61.139 62.300 0.055 0.000 0.971 489 V CB 1.860 33.675 31.823 -0.014 0.000 1.028 489 V HN 0.829 nan 8.190 nan 0.000 0.430 490 I N 2.974 123.596 120.570 0.087 0.000 2.411 490 I HA 0.426 4.654 4.170 0.097 0.000 0.284 490 I C 1.027 177.142 176.117 -0.005 0.000 1.012 490 I CA -0.186 61.126 61.300 0.020 0.000 1.119 490 I CB 2.188 40.162 38.000 -0.043 0.000 1.261 490 I HN 0.927 nan 8.210 nan 0.000 0.448 491 T N 0.196 114.741 114.554 -0.016 0.000 3.060 491 T HA 0.132 4.540 4.350 0.097 0.000 0.249 491 T C 0.538 175.220 174.700 -0.030 0.000 1.079 491 T CA -0.265 61.829 62.100 -0.009 0.000 1.013 491 T CB -0.135 68.730 68.868 -0.005 0.000 0.975 491 T HN 0.656 nan 8.240 nan 0.000 0.518 492 E N 1.776 121.938 120.200 -0.063 0.000 2.319 492 E HA 0.288 4.697 4.350 0.097 0.000 0.268 492 E C -0.986 175.542 176.600 -0.120 0.000 1.050 492 E CA -0.887 55.467 56.400 -0.077 0.000 0.878 492 E CB 0.446 30.101 29.700 -0.076 0.000 1.066 492 E HN 0.314 nan 8.360 nan 0.000 0.406 493 N N 2.328 120.969 118.700 -0.098 0.000 2.513 493 N HA 0.122 4.920 4.740 0.097 0.000 0.268 493 N C -2.114 173.294 175.510 -0.170 0.000 1.180 493 N CA -0.997 51.988 53.050 -0.108 0.000 0.948 493 N CB 0.255 38.707 38.487 -0.060 0.000 1.083 493 N HN 0.442 nan 8.380 nan 0.000 0.455 494 P HA 0.075 nan 4.420 nan 0.000 0.276 494 P C -0.646 176.478 177.300 -0.294 0.000 1.235 494 P CA -0.258 62.739 63.100 -0.171 0.000 0.772 494 P CB 0.739 32.410 31.700 -0.048 0.000 0.871 495 V N 4.226 124.109 119.914 -0.052 0.000 2.572 495 V HA 0.108 4.286 4.120 0.097 0.000 0.291 495 V C -0.005 176.339 176.094 0.417 0.000 1.039 495 V CA 0.178 62.535 62.300 0.095 0.000 1.055 495 V CB -0.286 31.656 31.823 0.197 0.000 0.969 495 V HN 0.554 nan 8.190 nan 0.000 0.482 496 W N 4.451 125.876 121.300 0.207 0.000 2.844 496 W HA 0.677 5.395 4.660 0.097 0.000 0.340 496 W C -0.510 176.099 176.519 0.150 0.000 1.093 496 W CA -1.589 55.892 57.345 0.226 0.000 1.212 496 W CB 1.385 30.918 29.460 0.122 0.000 1.422 496 W HN 0.301 nan 8.180 nan 0.000 0.515 497 I N 4.838 125.612 120.570 0.341 0.000 2.378 497 I HA 0.293 4.521 4.170 0.097 0.000 0.291 497 I C -0.304 175.868 176.117 0.091 0.000 0.992 497 I CA -0.939 60.410 61.300 0.082 0.000 1.154 497 I CB 1.179 39.087 38.000 -0.153 0.000 1.315 497 I HN -0.014 nan 8.210 nan 0.000 0.448 498 I N 6.940 127.550 120.570 0.066 0.000 2.321 498 I HA 0.453 4.681 4.170 0.097 0.000 0.291 498 I C 0.038 176.153 176.117 -0.004 0.000 0.998 498 I CA -0.274 61.056 61.300 0.049 0.000 1.227 498 I CB 0.968 39.011 38.000 0.071 0.000 1.368 498 I HN 0.542 nan 8.210 nan 0.000 0.466 499 M N 4.557 124.155 119.600 -0.003 0.000 2.761 499 M HA 0.470 5.008 4.480 0.097 0.000 0.305 499 M C -0.058 176.235 176.300 -0.012 0.000 1.235 499 M CA -0.941 54.348 55.300 -0.018 0.000 0.850 499 M CB 2.040 34.635 32.600 -0.010 0.000 1.744 499 M HN 0.492 nan 8.290 nan 0.000 0.480 500 E N 0.987 121.176 120.200 -0.018 0.000 2.392 500 E HA 0.363 4.771 4.350 0.097 0.000 0.264 500 E C -1.244 175.356 176.600 -0.001 0.000 1.024 500 E CA -0.638 55.755 56.400 -0.012 0.000 0.903 500 E CB 0.796 30.483 29.700 -0.022 0.000 0.963 500 E HN 0.426 nan 8.360 nan 0.000 0.432 501 L N 3.424 124.650 121.223 0.004 0.000 2.290 501 L HA 0.198 4.596 4.340 0.097 0.000 0.284 501 L C -1.050 175.817 176.870 -0.004 0.000 1.078 501 L CA -0.444 54.399 54.840 0.005 0.000 0.815 501 L CB 0.849 42.915 42.059 0.011 0.000 1.162 501 L HN 0.790 nan 8.230 nan 0.000 0.435 502 C N 3.620 122.914 119.300 -0.010 0.000 2.227 502 C HA 0.179 4.698 4.460 0.097 0.000 0.333 502 C C 1.939 176.909 174.990 -0.032 0.000 1.145 502 C CA -0.416 58.585 59.018 -0.027 0.000 1.643 502 C CB -0.520 27.199 27.740 -0.036 0.000 2.185 502 C HN 0.971 nan 8.230 nan 0.000 0.497 503 T N 1.898 116.435 114.554 -0.028 0.000 2.962 503 T HA -0.013 4.395 4.350 0.097 0.000 0.270 503 T C 1.370 176.060 174.700 -0.016 0.000 1.088 503 T CA 1.370 63.462 62.100 -0.013 0.000 1.127 503 T CB -0.115 68.753 68.868 -0.000 0.000 0.883 503 T HN 0.700 nan 8.240 nan 0.000 0.493 504 L N 0.124 121.312 121.223 -0.058 0.000 2.592 504 L HA 0.329 4.728 4.340 0.097 0.000 0.227 504 L C 1.614 178.463 176.870 -0.035 0.000 1.127 504 L CA 0.089 54.896 54.840 -0.056 0.000 0.884 504 L CB -0.624 41.324 42.059 -0.185 0.000 1.065 504 L HN 0.497 nan 8.230 nan 0.000 0.457 505 G N 0.902 109.676 108.800 -0.044 0.000 2.512 505 G HA2 -0.232 3.786 3.960 0.097 0.000 0.240 505 G HA3 -0.232 3.786 3.960 0.097 0.000 0.240 505 G C -0.381 174.502 174.900 -0.028 0.000 1.246 505 G CA -0.528 44.563 45.100 -0.014 0.000 0.919 505 G HN 0.321 nan 8.290 nan 0.000 0.577 506 E N 0.296 120.504 120.200 0.013 0.000 2.354 506 E HA 0.402 4.810 4.350 0.097 0.000 0.269 506 E C 1.381 178.005 176.600 0.040 0.000 1.036 506 E CA -0.377 56.033 56.400 0.018 0.000 0.876 506 E CB 1.670 31.390 29.700 0.035 0.000 1.009 506 E HN 0.511 nan 8.360 nan 0.000 0.416 507 L N 4.086 125.315 121.223 0.010 0.000 2.012 507 L HA -0.214 4.185 4.340 0.097 0.000 0.210 507 L C 2.126 179.070 176.870 0.122 0.000 1.073 507 L CA 1.915 56.768 54.840 0.023 0.000 0.748 507 L CB -0.222 41.822 42.059 -0.026 0.000 0.891 507 L HN 0.500 nan 8.230 nan 0.000 0.431 508 R N -1.058 119.505 120.500 0.106 0.000 2.083 508 R HA -0.137 4.261 4.340 0.097 0.000 0.237 508 R C 2.247 178.622 176.300 0.126 0.000 1.137 508 R CA 1.675 57.848 56.100 0.121 0.000 0.951 508 R CB -0.616 29.753 30.300 0.115 0.000 0.851 508 R HN 0.410 nan 8.270 nan 0.000 0.434 509 S N 0.784 116.556 115.700 0.121 0.000 2.356 509 S HA -0.172 4.356 4.470 0.097 0.000 0.223 509 S C 1.589 176.271 174.600 0.137 0.000 1.032 509 S CA 1.280 59.547 58.200 0.112 0.000 1.005 509 S CB -0.407 62.853 63.200 0.100 0.000 0.867 509 S HN 0.262 nan 8.310 nan 0.000 0.449 510 F N 2.380 122.345 119.950 0.025 0.000 2.091 510 F HA -0.130 4.456 4.527 0.097 0.000 0.299 510 F C 1.884 177.720 175.800 0.061 0.000 1.103 510 F CA 1.327 59.344 58.000 0.028 0.000 1.228 510 F CB -0.420 38.575 39.000 -0.008 0.000 0.984 510 F HN 0.096 nan 8.300 nan 0.000 0.477 511 L N -0.450 120.877 121.223 0.174 0.000 2.027 511 L HA -0.241 4.157 4.340 0.097 0.000 0.206 511 L C 2.509 179.428 176.870 0.081 0.000 1.074 511 L CA 1.514 56.444 54.840 0.149 0.000 0.745 511 L CB -0.948 41.238 42.059 0.211 0.000 0.898 511 L HN 0.196 nan 8.230 nan 0.000 0.433 512 Q N -0.489 119.351 119.800 0.067 0.000 2.030 512 Q HA -0.205 4.193 4.340 0.097 0.000 0.204 512 Q C 2.337 178.325 176.000 -0.020 0.000 0.986 512 Q CA 1.770 57.592 55.803 0.031 0.000 0.843 512 Q CB -0.274 28.492 28.738 0.047 0.000 0.904 512 Q HN 0.300 nan 8.270 nan 0.000 0.420 513 V N 0.543 120.432 119.914 -0.041 0.000 2.427 513 V HA -0.191 3.987 4.120 0.097 0.000 0.248 513 V C 1.522 177.545 176.094 -0.119 0.000 1.051 513 V CA 1.574 63.833 62.300 -0.068 0.000 1.048 513 V CB -0.246 31.538 31.823 -0.065 0.000 0.666 513 V HN 0.251 nan 8.190 nan 0.000 0.456 514 R N -0.448 119.924 120.500 -0.214 0.000 2.694 514 R HA 0.149 4.547 4.340 0.097 0.000 0.334 514 R C 1.741 177.951 176.300 -0.150 0.000 1.143 514 R CA -0.183 55.775 56.100 -0.238 0.000 1.073 514 R CB 0.107 30.094 30.300 -0.522 0.000 1.366 514 R HN 0.428 nan 8.270 nan 0.000 0.577 515 K N 0.266 120.575 120.400 -0.152 0.000 2.032 515 K HA -0.170 4.209 4.320 0.097 0.000 0.209 515 K C 0.587 176.959 176.600 -0.380 0.000 1.048 515 K CA 1.669 57.728 56.287 -0.380 0.000 0.927 515 K CB 0.038 32.272 32.500 -0.442 0.000 0.712 515 K HN 0.218 nan 8.250 nan 0.000 0.441 516 Y N 0.020 120.213 120.300 -0.178 0.000 2.462 516 Y HA 0.073 4.682 4.550 0.099 0.000 0.293 516 Y C 0.991 176.845 175.900 -0.078 0.000 1.195 516 Y CA 0.084 58.113 58.100 -0.119 0.000 1.276 516 Y CB 0.732 39.133 38.460 -0.098 0.000 1.082 516 Y HN 0.060 nan 8.280 nan 0.000 0.514 517 S N -0.928 114.779 115.700 0.012 0.000 2.787 517 S HA 0.296 4.824 4.470 0.097 0.000 0.255 517 S C -0.078 174.526 174.600 0.007 0.000 1.051 517 S CA -0.296 57.912 58.200 0.012 0.000 1.124 517 S CB 0.520 63.721 63.200 0.001 0.000 1.104 517 S HN 0.070 nan 8.310 nan 0.000 0.623 518 L N 3.570 124.794 121.223 0.002 0.000 2.307 518 L HA 0.487 4.885 4.340 0.097 0.000 0.284 518 L C -0.606 176.281 176.870 0.028 0.000 1.023 518 L CA -0.881 53.987 54.840 0.048 0.000 0.810 518 L CB 1.258 43.389 42.059 0.120 0.000 1.231 518 L HN 0.150 nan 8.230 nan 0.000 0.423 519 D N 1.700 122.105 120.400 0.008 0.000 2.348 519 D HA 0.139 4.837 4.640 0.097 0.000 0.249 519 D C 0.852 177.132 176.300 -0.033 0.000 1.110 519 D CA -0.755 53.236 54.000 -0.015 0.000 0.967 519 D CB 1.008 41.795 40.800 -0.021 0.000 1.139 519 D HN 0.241 nan 8.370 nan 0.000 0.466 520 L N 0.995 122.192 121.223 -0.043 0.000 2.042 520 L HA -0.114 4.284 4.340 0.097 0.000 0.210 520 L C 2.108 178.922 176.870 -0.094 0.000 1.076 520 L CA 2.359 57.159 54.840 -0.066 0.000 0.749 520 L CB -1.190 40.834 42.059 -0.059 0.000 0.893 520 L HN 0.612 nan 8.230 nan 0.000 0.432 521 A N -1.505 121.263 122.820 -0.086 0.000 1.940 521 A HA -0.231 4.147 4.320 0.097 0.000 0.219 521 A C 2.410 179.894 177.584 -0.166 0.000 1.176 521 A CA 2.122 54.097 52.037 -0.103 0.000 0.631 521 A CB -0.996 17.957 19.000 -0.078 0.000 0.814 521 A HN 0.554 nan 8.150 nan 0.000 0.446 522 S N -0.207 115.373 115.700 -0.199 0.000 2.382 522 S HA -0.083 4.445 4.470 0.097 0.000 0.228 522 S C 1.778 175.942 174.600 -0.727 0.000 1.027 522 S CA 1.440 59.396 58.200 -0.407 0.000 0.991 522 S CB -0.440 62.606 63.200 -0.256 0.000 0.823 522 S HN 0.540 nan 8.310 nan 0.000 0.469 523 L N 0.718 121.719 121.223 -0.370 0.000 2.093 523 L HA -0.057 4.341 4.340 0.097 0.000 0.208 523 L C 2.090 178.862 176.870 -0.162 0.000 1.085 523 L CA 1.065 55.770 54.840 -0.226 0.000 0.755 523 L CB -0.604 41.369 42.059 -0.143 0.000 0.904 523 L HN 0.299 nan 8.230 nan 0.000 0.435 524 I N -0.620 119.859 120.570 -0.152 0.000 2.353 524 I HA -0.253 3.976 4.170 0.097 0.000 0.248 524 I C 2.454 178.561 176.117 -0.017 0.000 1.119 524 I CA 0.639 61.904 61.300 -0.059 0.000 1.417 524 I CB -0.160 37.806 38.000 -0.055 0.000 1.078 524 I HN 0.181 nan 8.210 nan 0.000 0.421 525 L N 0.494 121.641 121.223 -0.128 0.000 2.012 525 L HA -0.262 4.136 4.340 0.097 0.000 0.210 525 L C 2.429 179.346 176.870 0.077 0.000 1.073 525 L CA 2.131 56.939 54.840 -0.054 0.000 0.748 525 L CB -0.807 41.147 42.059 -0.174 0.000 0.891 525 L HN 0.148 nan 8.230 nan 0.000 0.431 526 Y N -0.191 120.148 120.300 0.064 0.000 2.224 526 Y HA -0.107 4.500 4.550 0.094 0.000 0.289 526 Y C 2.586 178.530 175.900 0.074 0.000 1.146 526 Y CA 0.741 58.866 58.100 0.040 0.000 1.182 526 Y CB -1.662 36.824 38.460 0.045 0.000 0.983 526 Y HN 0.303 nan 8.280 nan 0.000 0.524 527 A N -0.485 122.485 122.820 0.250 0.000 1.855 527 A HA -0.241 4.137 4.320 0.097 0.000 0.215 527 A C 2.160 179.956 177.584 0.354 0.000 1.191 527 A CA 1.555 53.755 52.037 0.272 0.000 0.613 527 A CB -1.504 17.574 19.000 0.129 0.000 0.829 527 A HN 0.501 nan 8.150 nan 0.000 0.442 528 Y N 0.775 121.164 120.300 0.148 0.000 2.114 528 Y HA -0.311 4.270 4.550 0.051 0.000 0.282 528 Y C 2.520 178.446 175.900 0.044 0.000 1.165 528 Y CA 2.478 60.640 58.100 0.102 0.000 1.148 528 Y CB -0.503 37.983 38.460 0.043 0.000 0.972 528 Y HN 0.456 nan 8.280 nan 0.000 0.504 529 Q N -0.152 119.580 119.800 -0.114 0.000 2.084 529 Q HA -0.190 4.209 4.340 0.097 0.000 0.202 529 Q C 2.347 178.173 176.000 -0.290 0.000 0.978 529 Q CA 1.980 57.528 55.803 -0.425 0.000 0.844 529 Q CB -0.285 28.077 28.738 -0.626 0.000 0.898 529 Q HN 0.531 nan 8.270 nan 0.000 0.426 530 L N 0.595 121.772 121.223 -0.076 0.000 2.083 530 L HA -0.180 4.218 4.340 0.097 0.000 0.209 530 L C 2.665 179.387 176.870 -0.246 0.000 1.083 530 L CA 1.315 56.138 54.840 -0.029 0.000 0.752 530 L CB -0.577 41.613 42.059 0.219 0.000 0.899 530 L HN 0.287 nan 8.230 nan 0.000 0.433 531 S N -1.133 114.386 115.700 -0.301 0.000 2.423 531 S HA -0.172 4.357 4.470 0.097 0.000 0.231 531 S C 2.044 176.417 174.600 -0.379 0.000 1.014 531 S CA 1.315 59.211 58.200 -0.506 0.000 0.965 531 S CB -0.833 62.197 63.200 -0.284 0.000 0.785 531 S HN 0.585 nan 8.310 nan 0.000 0.495 532 T N -0.270 114.068 114.554 -0.360 0.000 2.904 532 T HA 0.237 4.646 4.350 0.097 0.000 0.267 532 T C 1.986 176.480 174.700 -0.344 0.000 1.059 532 T CA 0.913 62.869 62.100 -0.239 0.000 1.137 532 T CB -0.768 68.036 68.868 -0.106 0.000 0.879 532 T HN 0.533 nan 8.240 nan 0.000 0.467 533 A N 1.455 124.051 122.820 -0.374 0.000 1.930 533 A HA 0.261 4.639 4.320 0.097 0.000 0.217 533 A C 2.376 179.700 177.584 -0.433 0.000 1.175 533 A CA 1.062 52.777 52.037 -0.537 0.000 0.627 533 A CB -0.759 18.117 19.000 -0.206 0.000 0.815 533 A HN 0.534 nan 8.150 nan 0.000 0.443 534 L N -0.971 119.932 121.223 -0.534 0.000 2.131 534 L HA -0.062 4.336 4.340 0.097 0.000 0.206 534 L C 3.013 179.466 176.870 -0.695 0.000 1.087 534 L CA 0.827 55.169 54.840 -0.831 0.000 0.767 534 L CB -0.442 40.706 42.059 -1.519 0.000 0.917 534 L HN 0.392 nan 8.230 nan 0.000 0.441 535 A N -0.536 122.043 122.820 -0.402 0.000 1.933 535 A HA -0.280 4.099 4.320 0.097 0.000 0.218 535 A C 2.204 179.739 177.584 -0.082 0.000 1.175 535 A CA 1.429 53.401 52.037 -0.108 0.000 0.628 535 A CB -0.868 18.122 19.000 -0.017 0.000 0.814 535 A HN 0.467 nan 8.150 nan 0.000 0.444 536 Y N 0.477 120.612 120.300 -0.275 0.000 2.128 536 Y HA -0.215 4.385 4.550 0.083 0.000 0.284 536 Y C 1.974 177.767 175.900 -0.178 0.000 1.154 536 Y CA 2.108 60.066 58.100 -0.236 0.000 1.149 536 Y CB -0.260 37.927 38.460 -0.455 0.000 0.976 536 Y HN 0.221 nan 8.280 nan 0.000 0.505 537 L N 0.138 121.271 121.223 -0.150 0.000 2.141 537 L HA -0.191 4.207 4.340 0.097 0.000 0.209 537 L C 2.559 179.402 176.870 -0.045 0.000 1.094 537 L CA 1.667 56.424 54.840 -0.138 0.000 0.763 537 L CB -0.598 41.425 42.059 -0.060 0.000 0.908 537 L HN 0.346 nan 8.230 nan 0.000 0.437 538 E N 0.396 120.559 120.200 -0.060 0.000 2.058 538 E HA -0.274 4.135 4.350 0.097 0.000 0.194 538 E C 2.200 178.805 176.600 0.008 0.000 0.997 538 E CA 1.831 58.252 56.400 0.036 0.000 0.801 538 E CB 0.025 29.796 29.700 0.119 0.000 0.746 538 E HN 0.509 nan 8.360 nan 0.000 0.450 539 S N -0.201 115.462 115.700 -0.061 0.000 2.474 539 S HA -0.041 4.488 4.470 0.097 0.000 0.235 539 S C 1.472 176.019 174.600 -0.089 0.000 0.997 539 S CA 0.575 58.728 58.200 -0.077 0.000 0.949 539 S CB 0.040 63.173 63.200 -0.112 0.000 0.766 539 S HN 0.110 nan 8.310 nan 0.000 0.517 540 K N 0.775 121.117 120.400 -0.095 0.000 2.374 540 K HA 0.262 4.640 4.320 0.097 0.000 0.196 540 K C 0.107 176.772 176.600 0.110 0.000 1.023 540 K CA -0.133 56.154 56.287 0.001 0.000 1.103 540 K CB -0.089 32.444 32.500 0.055 0.000 0.848 540 K HN 0.351 nan 8.250 nan 0.000 0.528 541 R N 0.355 120.911 120.500 0.093 0.000 3.333 541 R HA -0.190 4.208 4.340 0.097 0.000 0.256 541 R C -0.713 175.703 176.300 0.194 0.000 1.010 541 R CA 0.239 56.407 56.100 0.113 0.000 0.680 541 R CB -2.208 28.141 30.300 0.082 0.000 1.102 541 R HN 0.138 nan 8.270 nan 0.000 0.440 542 F N 0.226 120.219 119.950 0.071 0.000 2.385 542 F HA 0.411 4.993 4.527 0.092 0.000 0.360 542 F C 0.213 176.065 175.800 0.086 0.000 1.122 542 F CA -0.876 57.192 58.000 0.114 0.000 1.090 542 F CB 0.997 40.106 39.000 0.182 0.000 1.150 542 F HN -0.194 nan 8.300 nan 0.000 0.472 543 V N 7.372 126.993 119.914 -0.487 0.000 2.364 543 V HA 0.060 4.239 4.120 0.097 0.000 0.272 543 V C 0.805 176.512 176.094 -0.645 0.000 1.036 543 V CA -0.149 61.946 62.300 -0.342 0.000 0.880 543 V CB 0.913 32.654 31.823 -0.137 0.000 0.991 543 V HN 0.949 nan 8.190 nan 0.000 0.460 544 H N 4.754 123.605 119.070 -0.365 0.000 2.307 544 H HA 0.001 4.616 4.556 0.099 0.000 0.303 544 H C 1.719 176.927 175.328 -0.201 0.000 1.073 544 H CA 2.216 58.111 56.048 -0.255 0.000 1.338 544 H CB 0.165 29.867 29.762 -0.100 0.000 1.389 544 H HN 0.690 nan 8.280 nan 0.000 0.503 545 R N -1.800 118.756 120.500 0.093 0.000 3.426 545 R HA -0.168 4.230 4.340 0.097 0.000 0.478 545 R C -0.764 175.629 176.300 0.155 0.000 0.673 545 R CA 1.133 57.270 56.100 0.061 0.000 1.455 545 R CB -1.643 28.490 30.300 -0.277 0.000 2.122 545 R HN 0.425 nan 8.270 nan 0.000 0.418 546 D N 0.430 121.022 120.400 0.319 0.000 2.846 546 D HA 0.309 5.008 4.640 0.097 0.000 0.279 546 D C -0.983 175.429 176.300 0.186 0.000 1.222 546 D CA -0.283 53.846 54.000 0.215 0.000 0.769 546 D CB 0.367 41.197 40.800 0.050 0.000 1.299 546 D HN 0.146 nan 8.370 nan 0.000 0.537 547 I N 1.758 122.406 120.570 0.130 0.000 2.301 547 I HA 0.651 4.879 4.170 0.097 0.000 0.292 547 I C 0.228 176.422 176.117 0.128 0.000 1.046 547 I CA -0.099 61.209 61.300 0.013 0.000 1.282 547 I CB 1.199 39.260 38.000 0.102 0.000 1.409 547 I HN 0.307 nan 8.210 nan 0.000 0.484 548 A N 4.493 127.326 122.820 0.023 0.000 2.594 548 A HA 0.697 5.075 4.320 0.097 0.000 0.296 548 A C 0.381 177.986 177.584 0.035 0.000 1.056 548 A CA -0.124 51.907 52.037 -0.011 0.000 0.693 548 A CB 0.841 19.454 19.000 -0.644 0.000 1.278 548 A HN 0.714 nan 8.150 nan 0.000 0.408 549 A N 1.082 123.993 122.820 0.153 0.000 2.076 549 A HA -0.136 4.242 4.320 0.097 0.000 0.220 549 A C 1.899 179.512 177.584 0.049 0.000 1.160 549 A CA 1.904 54.010 52.037 0.115 0.000 0.653 549 A CB -0.601 18.500 19.000 0.168 0.000 0.801 549 A HN 1.135 nan 8.150 nan 0.000 0.455 550 R N -0.803 119.697 120.500 0.001 0.000 2.241 550 R HA -0.038 4.361 4.340 0.097 0.000 0.224 550 R C 0.349 176.633 176.300 -0.025 0.000 1.101 550 R CA 1.580 57.664 56.100 -0.026 0.000 0.995 550 R CB -0.364 29.879 30.300 -0.095 0.000 0.870 550 R HN 0.347 nan 8.270 nan 0.000 0.463 551 N N 0.421 119.104 118.700 -0.028 0.000 2.187 551 N HA 0.137 4.936 4.740 0.097 0.000 0.212 551 N C -0.986 174.525 175.510 0.003 0.000 1.152 551 N CA -0.006 53.040 53.050 -0.007 0.000 0.872 551 N CB 1.446 39.932 38.487 -0.000 0.000 1.025 551 N HN -0.043 nan 8.380 nan 0.000 0.514 552 V N 1.836 121.750 119.914 0.001 0.000 2.435 552 V HA 0.462 4.641 4.120 0.097 0.000 0.290 552 V C 0.180 176.259 176.094 -0.024 0.000 1.030 552 V CA -0.658 61.640 62.300 -0.005 0.000 0.881 552 V CB 2.046 33.867 31.823 -0.005 0.000 0.983 552 V HN -0.028 nan 8.190 nan 0.000 0.445 553 L N 4.187 125.389 121.223 -0.033 0.000 2.330 553 L HA 0.673 5.072 4.340 0.097 0.000 0.271 553 L C -0.666 176.122 176.870 -0.136 0.000 1.013 553 L CA -0.994 53.809 54.840 -0.061 0.000 0.816 553 L CB 2.247 44.293 42.059 -0.022 0.000 1.287 553 L HN 0.350 nan 8.230 nan 0.000 0.435 554 V N 0.916 120.706 119.914 -0.207 0.000 2.350 554 V HA 0.225 4.403 4.120 0.097 0.000 0.276 554 V C 0.512 176.471 176.094 -0.225 0.000 1.028 554 V CA -0.154 61.939 62.300 -0.344 0.000 0.860 554 V CB 1.111 32.520 31.823 -0.691 0.000 0.990 554 V HN 0.913 nan 8.190 nan 0.000 0.453 555 S N 2.633 118.243 115.700 -0.150 0.000 2.404 555 S HA 0.099 4.628 4.470 0.097 0.000 0.223 555 S C 0.793 175.346 174.600 -0.077 0.000 1.040 555 S CA 0.645 58.797 58.200 -0.081 0.000 0.957 555 S CB 0.209 63.390 63.200 -0.033 0.000 0.826 555 S HN 0.912 nan 8.310 nan 0.000 0.491 556 S N 0.065 115.712 115.700 -0.087 0.000 2.688 556 S HA 0.390 4.919 4.470 0.097 0.000 0.275 556 S C 0.021 174.587 174.600 -0.056 0.000 1.175 556 S CA -0.881 57.287 58.200 -0.053 0.000 0.818 556 S CB 0.648 63.857 63.200 0.015 0.000 1.157 556 S HN 0.160 nan 8.310 nan 0.000 0.482 557 N N 1.391 120.127 118.700 0.059 0.000 2.192 557 N HA -0.157 4.642 4.740 0.097 0.000 0.188 557 N C 0.281 175.966 175.510 0.292 0.000 1.013 557 N CA 1.612 54.789 53.050 0.212 0.000 0.863 557 N CB -0.194 38.440 38.487 0.245 0.000 0.990 557 N HN 0.768 nan 8.380 nan 0.000 0.430 558 D N -0.773 119.749 120.400 0.205 0.000 2.593 558 D HA 0.117 4.816 4.640 0.097 0.000 0.241 558 D C -0.865 175.574 176.300 0.231 0.000 1.257 558 D CA -0.368 53.761 54.000 0.216 0.000 0.828 558 D CB -0.436 40.442 40.800 0.130 0.000 1.049 558 D HN 0.001 nan 8.370 nan 0.000 0.490 559 C N 1.117 120.547 119.300 0.217 0.000 2.832 559 C HA 0.588 5.107 4.460 0.097 0.000 0.383 559 C C -0.861 174.168 174.990 0.066 0.000 1.046 559 C CA -0.486 58.645 59.018 0.189 0.000 1.242 559 C CB 0.348 28.176 27.740 0.147 0.000 1.693 559 C HN 0.252 nan 8.230 nan 0.000 0.497 560 V N 3.501 123.470 119.914 0.091 0.000 2.960 560 V HA 0.788 4.967 4.120 0.097 0.000 0.315 560 V C -0.922 175.247 176.094 0.124 0.000 1.087 560 V CA -0.672 61.619 62.300 -0.015 0.000 0.982 560 V CB 1.941 33.684 31.823 -0.133 0.000 1.039 560 V HN 0.830 nan 8.190 nan 0.000 0.437 561 K N 2.509 122.947 120.400 0.063 0.000 2.468 561 K HA 0.537 4.915 4.320 0.097 0.000 0.252 561 K C -1.494 175.157 176.600 0.084 0.000 0.932 561 K CA -0.730 55.620 56.287 0.106 0.000 0.794 561 K CB 3.001 35.549 32.500 0.078 0.000 1.241 561 K HN 0.659 nan 8.250 nan 0.000 0.428 562 L N 2.058 123.351 121.223 0.117 0.000 2.380 562 L HA 0.336 4.734 4.340 0.097 0.000 0.273 562 L C 0.386 177.416 176.870 0.266 0.000 1.138 562 L CA 0.374 55.282 54.840 0.113 0.000 0.832 562 L CB 0.967 43.064 42.059 0.063 0.000 1.124 562 L HN 0.903 nan 8.230 nan 0.000 0.454 563 G N 2.164 111.074 108.800 0.183 0.000 2.938 563 G HA2 0.223 4.242 3.960 0.097 0.000 0.258 563 G HA3 0.223 4.242 3.960 0.097 0.000 0.258 563 G C -0.955 173.996 174.900 0.086 0.000 1.356 563 G CA -0.455 44.813 45.100 0.279 0.000 1.052 563 G HN 0.791 nan 8.290 nan 0.000 0.550 564 D N -0.992 119.487 120.400 0.132 0.000 6.321 564 D HA -0.285 4.414 4.640 0.097 0.000 0.124 564 D C 0.485 176.450 176.300 -0.559 0.000 1.040 564 D CA 1.523 55.513 54.000 -0.018 0.000 0.707 564 D CB -0.519 40.285 40.800 0.007 0.000 1.390 564 D HN 0.813 nan 8.370 nan 0.000 0.789 565 F N -1.231 118.701 119.950 -0.030 0.000 2.507 565 F HA -0.244 4.338 4.527 0.092 0.000 0.690 565 F C 1.670 177.512 175.800 0.069 0.000 0.489 565 F CA 1.330 59.385 58.000 0.092 0.000 0.920 565 F CB -1.771 37.272 39.000 0.072 0.000 1.747 565 F HN 0.728 nan 8.300 nan 0.000 0.267 566 G N 1.443 110.346 108.800 0.171 0.000 2.535 566 G HA2 0.610 4.629 3.960 0.097 0.000 0.303 566 G HA3 0.610 4.629 3.960 0.097 0.000 0.303 566 G C -0.606 174.374 174.900 0.132 0.000 1.237 566 G CA -0.483 44.698 45.100 0.135 0.000 0.986 566 G HN 0.064 nan 8.290 nan 0.000 0.494 567 L N -0.321 121.025 121.223 0.205 0.000 2.365 567 L HA 0.467 4.865 4.340 0.097 0.000 0.267 567 L C 0.945 177.956 176.870 0.236 0.000 1.033 567 L CA -0.449 54.514 54.840 0.205 0.000 0.802 567 L CB 1.347 43.546 42.059 0.233 0.000 1.267 567 L HN 0.435 nan 8.230 nan 0.000 0.457 568 S N 0.414 116.168 115.700 0.089 0.000 2.600 568 S HA 0.506 5.034 4.470 0.097 0.000 0.265 568 S C 0.081 174.572 174.600 -0.181 0.000 1.325 568 S CA -0.399 57.781 58.200 -0.033 0.000 1.002 568 S CB 0.926 64.094 63.200 -0.054 0.000 0.921 568 S HN 0.488 nan 8.310 nan 0.000 0.554 585 P HA 0.196 nan 4.420 nan 0.000 0.232 585 P C 1.437 178.958 177.300 0.368 0.000 1.738 585 P CA -0.163 63.072 63.100 0.225 0.000 0.948 585 P CB 0.034 31.803 31.700 0.115 0.000 1.943 586 I N 0.891 121.603 120.570 0.236 0.000 2.143 586 I HA -0.278 3.950 4.170 0.097 0.000 0.245 586 I C 1.758 177.949 176.117 0.123 0.000 1.068 586 I CA 1.783 63.158 61.300 0.126 0.000 1.326 586 I CB -1.236 36.783 38.000 0.032 0.000 1.028 586 I HN 0.231 nan 8.210 nan 0.000 0.412 587 K N -1.139 119.369 120.400 0.180 0.000 2.525 587 K HA -0.103 4.275 4.320 0.097 0.000 0.192 587 K C 1.666 178.191 176.600 -0.124 0.000 1.029 587 K CA 0.443 56.686 56.287 -0.073 0.000 1.029 587 K CB 0.031 32.402 32.500 -0.215 0.000 0.814 587 K HN 0.461 nan 8.250 nan 0.000 0.503 588 W N 0.008 121.416 121.300 0.180 0.000 2.975 588 W HA 0.269 4.986 4.660 0.094 0.000 0.316 588 W C 0.277 177.000 176.519 0.340 0.000 1.131 588 W CA -0.404 57.097 57.345 0.261 0.000 1.624 588 W CB 0.352 29.944 29.460 0.220 0.000 1.038 588 W HN -0.002 nan 8.180 nan 0.000 0.571 589 M N 0.468 120.278 119.600 0.350 0.000 2.314 589 M HA 0.411 4.949 4.480 0.097 0.000 0.342 589 M C 0.601 176.634 176.300 -0.444 0.000 1.171 589 M CA -0.243 55.112 55.300 0.091 0.000 1.098 589 M CB 1.357 33.972 32.600 0.026 0.000 1.559 589 M HN -0.266 nan 8.290 nan 0.000 0.459 590 A N 3.423 125.808 122.820 -0.725 0.000 2.445 590 A HA 0.290 4.669 4.320 0.097 0.000 0.242 590 A C -1.883 175.093 177.584 -1.015 0.000 1.075 590 A CA -1.230 49.974 52.037 -1.388 0.000 0.777 590 A CB -0.481 18.110 19.000 -0.682 0.000 1.013 590 A HN 0.633 nan 8.150 nan 0.000 0.493 591 P HA -0.243 nan 4.420 nan 0.000 0.216 591 P C 1.352 178.324 177.300 -0.548 0.000 1.154 591 P CA 1.831 64.456 63.100 -0.792 0.000 0.865 591 P CB 0.091 31.143 31.700 -1.080 0.000 0.789 592 E N -0.668 119.247 120.200 -0.476 0.000 2.274 592 E HA -0.080 4.329 4.350 0.097 0.000 0.194 592 E C 1.588 178.011 176.600 -0.295 0.000 0.996 592 E CA 1.216 57.498 56.400 -0.196 0.000 0.840 592 E CB -0.942 28.687 29.700 -0.119 0.000 0.772 592 E HN 0.150 nan 8.360 nan 0.000 0.491 593 S N 1.043 116.440 115.700 -0.505 0.000 2.371 593 S HA 0.043 4.572 4.470 0.097 0.000 0.224 593 S C 2.101 176.386 174.600 -0.524 0.000 1.029 593 S CA 0.837 58.567 58.200 -0.784 0.000 0.978 593 S CB -0.164 62.506 63.200 -0.883 0.000 0.833 593 S HN 0.253 nan 8.310 nan 0.000 0.466 594 I N 2.076 122.407 120.570 -0.398 0.000 2.163 594 I HA -0.162 4.066 4.170 0.097 0.000 0.240 594 I C 1.956 177.880 176.117 -0.322 0.000 1.081 594 I CA 0.958 62.084 61.300 -0.291 0.000 1.353 594 I CB -0.402 37.430 38.000 -0.281 0.000 1.054 594 I HN 0.232 nan 8.210 nan 0.000 0.407 595 N N 0.595 119.021 118.700 -0.457 0.000 2.207 595 N HA -0.054 4.745 4.740 0.097 0.000 0.182 595 N C 0.933 175.966 175.510 -0.796 0.000 1.020 595 N CA 1.328 53.936 53.050 -0.737 0.000 0.858 595 N CB -0.037 37.770 38.487 -1.134 0.000 0.991 595 N HN 0.268 nan 8.380 nan 0.000 0.427 596 F N -0.184 119.672 119.950 -0.156 0.000 2.791 596 F HA 0.422 5.007 4.527 0.096 0.000 0.316 596 F C 0.291 176.018 175.800 -0.122 0.000 1.134 596 F CA -0.651 57.279 58.000 -0.117 0.000 1.222 596 F CB 0.068 39.003 39.000 -0.108 0.000 1.034 596 F HN -0.307 nan 8.300 nan 0.000 0.516 597 R N 0.847 121.317 120.500 -0.050 0.000 3.591 597 R HA -0.210 4.189 4.340 0.097 0.000 0.268 597 R C -0.278 175.977 176.300 -0.076 0.000 1.102 597 R CA 0.419 56.508 56.100 -0.017 0.000 0.732 597 R CB -1.199 29.191 30.300 0.151 0.000 1.117 597 R HN 0.196 nan 8.270 nan 0.000 0.472 598 R N 0.638 120.985 120.500 -0.256 0.000 2.234 598 R HA 0.215 4.614 4.340 0.097 0.000 0.324 598 R C -0.518 175.502 176.300 -0.467 0.000 1.054 598 R CA 0.111 56.100 56.100 -0.184 0.000 0.912 598 R CB 0.449 30.688 30.300 -0.103 0.000 1.030 598 R HN -0.055 nan 8.270 nan 0.000 0.455 599 F N 1.091 121.040 119.950 -0.003 0.000 2.460 599 F HA 0.322 4.906 4.527 0.095 0.000 0.341 599 F C 0.714 176.513 175.800 -0.002 0.000 1.130 599 F CA -0.487 57.510 58.000 -0.005 0.000 0.962 599 F CB 2.026 41.016 39.000 -0.018 0.000 1.171 599 F HN 0.456 nan 8.300 nan 0.000 0.436 600 T N -2.159 112.482 114.554 0.145 0.000 2.654 600 T HA 0.308 4.716 4.350 0.097 0.000 0.289 600 T C 0.783 175.565 174.700 0.137 0.000 1.062 600 T CA -0.623 61.541 62.100 0.106 0.000 1.041 600 T CB 1.361 70.264 68.868 0.059 0.000 1.417 600 T HN 0.183 nan 8.240 nan 0.000 0.510 601 S N 0.219 115.998 115.700 0.132 0.000 2.382 601 S HA -0.034 4.495 4.470 0.097 0.000 0.228 601 S C 2.346 177.035 174.600 0.148 0.000 1.027 601 S CA 1.344 59.664 58.200 0.200 0.000 0.991 601 S CB -0.953 62.352 63.200 0.174 0.000 0.823 601 S HN 0.858 nan 8.310 nan 0.000 0.469 602 A N 1.382 124.246 122.820 0.072 0.000 2.015 602 A HA -0.059 4.319 4.320 0.097 0.000 0.219 602 A C 2.295 179.943 177.584 0.107 0.000 1.163 602 A CA 1.741 53.801 52.037 0.039 0.000 0.646 602 A CB -0.670 18.344 19.000 0.024 0.000 0.806 602 A HN 0.614 nan 8.150 nan 0.000 0.448 603 S N -0.189 115.580 115.700 0.116 0.000 2.414 603 S HA -0.109 4.420 4.470 0.097 0.000 0.227 603 S C 1.294 176.067 174.600 0.287 0.000 1.022 603 S CA 1.146 59.426 58.200 0.133 0.000 0.958 603 S CB -0.352 62.851 63.200 0.004 0.000 0.797 603 S HN 0.432 nan 8.310 nan 0.000 0.493 604 D N 1.789 122.379 120.400 0.316 0.000 2.144 604 D HA -0.010 4.689 4.640 0.097 0.000 0.200 604 D C 2.072 178.707 176.300 0.558 0.000 0.978 604 D CA 0.849 55.117 54.000 0.447 0.000 0.833 604 D CB -0.508 40.578 40.800 0.478 0.000 0.961 604 D HN 0.318 nan 8.370 nan 0.000 0.470 605 V N 0.838 120.916 119.914 0.273 0.000 2.295 605 V HA -0.213 3.965 4.120 0.097 0.000 0.246 605 V C 2.192 178.455 176.094 0.283 0.000 1.049 605 V CA 1.360 63.660 62.300 -0.000 0.000 1.024 605 V CB -0.547 31.065 31.823 -0.352 0.000 0.648 605 V HN 0.405 nan 8.190 nan 0.000 0.447 606 W N 0.585 121.984 121.300 0.166 0.000 2.318 606 W HA -0.260 4.458 4.660 0.096 0.000 0.313 606 W C 2.346 179.098 176.519 0.388 0.000 1.221 606 W CA 2.403 59.916 57.345 0.281 0.000 1.266 606 W CB -0.439 29.141 29.460 0.200 0.000 1.150 606 W HN 0.262 nan 8.180 nan 0.000 0.496 607 M N -0.985 119.026 119.600 0.685 0.000 2.175 607 M HA -0.190 4.348 4.480 0.097 0.000 0.264 607 M C 2.289 178.909 176.300 0.534 0.000 1.063 607 M CA 1.854 57.529 55.300 0.626 0.000 1.119 607 M CB -1.129 31.798 32.600 0.545 0.000 1.377 607 M HN -0.078 nan 8.290 nan 0.000 0.415 608 F N 1.130 121.293 119.950 0.355 0.000 2.126 608 F HA -0.153 4.439 4.527 0.108 0.000 0.299 608 F C 2.209 178.142 175.800 0.222 0.000 1.096 608 F CA 1.648 59.821 58.000 0.289 0.000 1.255 608 F CB -0.436 38.790 39.000 0.376 0.000 0.997 608 F HN 0.114 nan 8.300 nan 0.000 0.479 609 G N -0.073 108.775 108.800 0.080 0.000 2.469 609 G HA2 -0.262 3.757 3.960 0.097 0.000 0.219 609 G HA3 -0.262 3.757 3.960 0.097 0.000 0.219 609 G C 1.628 176.688 174.900 0.267 0.000 1.150 609 G CA 1.291 46.310 45.100 -0.134 0.000 0.763 609 G HN 0.349 nan 8.290 nan 0.000 0.561 610 V N 0.005 120.186 119.914 0.445 0.000 2.358 610 V HA -0.175 4.004 4.120 0.097 0.000 0.246 610 V C 2.916 179.216 176.094 0.343 0.000 1.047 610 V CA 1.504 64.002 62.300 0.331 0.000 1.035 610 V CB -0.635 31.262 31.823 0.122 0.000 0.658 610 V HN 0.571 nan 8.190 nan 0.000 0.452 611 C N 0.155 119.646 119.300 0.317 0.000 2.413 611 C HA -0.227 4.292 4.460 0.097 0.000 0.276 611 C C 2.863 177.908 174.990 0.092 0.000 1.248 611 C CA 1.623 60.791 59.018 0.252 0.000 1.742 611 C CB -0.853 27.020 27.740 0.222 0.000 2.017 611 C HN 0.559 nan 8.230 nan 0.000 0.481 612 M N -1.354 118.178 119.600 -0.114 0.000 2.213 612 M HA -0.132 4.406 4.480 0.097 0.000 0.263 612 M C 2.051 178.373 176.300 0.038 0.000 1.062 612 M CA 1.968 57.179 55.300 -0.149 0.000 1.105 612 M CB -0.613 31.773 32.600 -0.357 0.000 1.385 612 M HN 0.698 nan 8.290 nan 0.000 0.417 613 W N 2.013 123.318 121.300 0.007 0.000 2.354 613 W HA -0.182 4.534 4.660 0.094 0.000 0.315 613 W C 2.047 178.572 176.519 0.010 0.000 1.206 613 W CA 1.830 59.209 57.345 0.055 0.000 1.290 613 W CB -0.161 29.379 29.460 0.133 0.000 1.152 613 W HN 0.190 nan 8.180 nan 0.000 0.489 614 E N 0.125 120.507 120.200 0.304 0.000 2.070 614 E HA -0.291 4.117 4.350 0.097 0.000 0.197 614 E C 2.067 178.648 176.600 -0.032 0.000 1.004 614 E CA 2.089 58.582 56.400 0.154 0.000 0.805 614 E CB -0.634 29.253 29.700 0.313 0.000 0.744 614 E HN 0.386 nan 8.360 nan 0.000 0.451 615 I N 0.870 121.435 120.570 -0.008 0.000 2.142 615 I HA -0.272 3.957 4.170 0.097 0.000 0.240 615 I C 2.302 178.284 176.117 -0.225 0.000 1.078 615 I CA 0.732 62.005 61.300 -0.045 0.000 1.343 615 I CB -0.202 37.822 38.000 0.040 0.000 1.046 615 I HN 0.154 nan 8.210 nan 0.000 0.405 616 L N -0.113 120.951 121.223 -0.265 0.000 2.131 616 L HA -0.164 4.234 4.340 0.097 0.000 0.210 616 L C 2.271 178.835 176.870 -0.509 0.000 1.092 616 L CA 1.755 56.371 54.840 -0.373 0.000 0.759 616 L CB -0.860 41.030 42.059 -0.281 0.000 0.903 616 L HN 0.348 nan 8.230 nan 0.000 0.435 617 M N -1.248 118.016 119.600 -0.559 0.000 2.659 617 M HA 0.010 4.548 4.480 0.097 0.000 0.243 617 M C 0.230 176.407 176.300 -0.205 0.000 1.111 617 M CA 0.265 55.248 55.300 -0.529 0.000 1.070 617 M CB -0.995 31.031 32.600 -0.957 0.000 1.525 617 M HN 0.289 nan 8.290 nan 0.000 0.517 618 H N -0.254 118.724 119.070 -0.153 0.000 2.839 618 H HA -0.152 4.464 4.556 0.099 0.000 0.298 618 H C 1.197 176.511 175.328 -0.024 0.000 1.224 618 H CA 0.853 56.861 56.048 -0.068 0.000 1.144 618 H CB -1.985 27.724 29.762 -0.089 0.000 1.372 618 H HN 0.655 nan 8.280 nan 0.000 0.408 619 G N -1.141 107.695 108.800 0.060 0.000 2.132 619 G HA2 -0.279 3.740 3.960 0.097 0.000 0.234 619 G HA3 -0.279 3.740 3.960 0.097 0.000 0.234 619 G C 0.306 175.273 174.900 0.111 0.000 0.989 619 G CA 0.153 45.316 45.100 0.104 0.000 0.676 619 G HN 0.442 nan 8.290 nan 0.000 0.522 620 V N 1.157 121.109 119.914 0.063 0.000 2.686 620 V HA 0.309 4.487 4.120 0.097 0.000 0.295 620 V C 1.066 177.301 176.094 0.234 0.000 1.055 620 V CA -0.178 62.181 62.300 0.099 0.000 1.050 620 V CB 1.424 33.253 31.823 0.011 0.000 0.984 620 V HN 0.314 nan 8.190 nan 0.000 0.482 621 K N 5.878 126.434 120.400 0.260 0.000 2.270 621 K HA 0.306 4.685 4.320 0.097 0.000 0.276 621 K C -2.339 174.400 176.600 0.232 0.000 1.023 621 K CA -1.349 55.111 56.287 0.290 0.000 0.955 621 K CB 0.716 33.370 32.500 0.257 0.000 0.975 621 K HN 0.453 nan 8.250 nan 0.000 0.471 622 P HA -0.002 nan 4.420 nan 0.000 0.271 622 P C -0.552 176.541 177.300 -0.346 0.000 1.216 622 P CA -0.043 62.715 63.100 -0.569 0.000 0.776 622 P CB 0.118 31.302 31.700 -0.861 0.000 0.881 623 F N -1.436 118.290 119.950 -0.373 0.000 3.027 623 F HA -0.205 4.380 4.527 0.096 0.000 0.276 623 F C 1.009 176.743 175.800 -0.111 0.000 0.967 623 F CA 0.538 58.395 58.000 -0.238 0.000 0.929 623 F CB -1.878 36.963 39.000 -0.265 0.000 0.873 623 F HN 0.343 nan 8.300 nan 0.000 0.787 624 Q N 0.925 120.758 119.800 0.055 0.000 2.361 624 Q HA 0.307 4.706 4.340 0.097 0.000 0.276 624 Q C 1.439 177.481 176.000 0.071 0.000 1.022 624 Q CA 1.133 56.983 55.803 0.077 0.000 0.898 624 Q CB 0.974 29.761 28.738 0.081 0.000 1.246 624 Q HN 0.772 nan 8.270 nan 0.000 0.410 625 G N 1.414 110.252 108.800 0.065 0.000 2.166 625 G HA2 -0.256 3.762 3.960 0.097 0.000 0.260 625 G HA3 -0.256 3.762 3.960 0.097 0.000 0.260 625 G C 0.009 174.935 174.900 0.043 0.000 0.986 625 G CA 0.386 45.516 45.100 0.049 0.000 0.683 625 G HN 0.409 nan 8.290 nan 0.000 0.527 626 V N 0.553 120.499 119.914 0.054 0.000 2.435 626 V HA 0.416 4.595 4.120 0.097 0.000 0.290 626 V C 0.730 176.824 176.094 -0.001 0.000 1.030 626 V CA -0.955 61.362 62.300 0.029 0.000 0.881 626 V CB 1.721 33.578 31.823 0.057 0.000 0.983 626 V HN 0.322 nan 8.190 nan 0.000 0.445 627 K N 3.188 123.575 120.400 -0.022 0.000 2.355 627 K HA 0.163 4.542 4.320 0.097 0.000 0.270 627 K C 0.893 177.454 176.600 -0.065 0.000 1.003 627 K CA -0.341 55.928 56.287 -0.029 0.000 0.957 627 K CB 0.419 32.903 32.500 -0.026 0.000 0.939 627 K HN 0.531 nan 8.250 nan 0.000 0.482 628 N N 1.932 120.604 118.700 -0.047 0.000 2.094 628 N HA -0.180 4.619 4.740 0.097 0.000 0.191 628 N C 0.921 176.372 175.510 -0.098 0.000 1.023 628 N CA 1.517 54.527 53.050 -0.067 0.000 0.857 628 N CB -0.263 38.211 38.487 -0.021 0.000 1.013 628 N HN 0.492 nan 8.380 nan 0.000 0.426 629 N N 0.327 118.981 118.700 -0.076 0.000 2.459 629 N HA -0.053 4.746 4.740 0.097 0.000 0.181 629 N C 0.720 176.172 175.510 -0.098 0.000 1.046 629 N CA 0.496 53.497 53.050 -0.082 0.000 0.904 629 N CB 0.067 38.519 38.487 -0.058 0.000 0.964 629 N HN 0.172 nan 8.380 nan 0.000 0.444 630 D N -0.718 119.618 120.400 -0.106 0.000 2.183 630 D HA -0.046 4.652 4.640 0.097 0.000 0.203 630 D C 1.823 178.012 176.300 -0.184 0.000 0.969 630 D CA 0.447 54.376 54.000 -0.119 0.000 0.842 630 D CB -0.029 40.711 40.800 -0.100 0.000 0.957 630 D HN -0.018 nan 8.370 nan 0.000 0.484 631 V N 0.798 120.554 119.914 -0.263 0.000 2.287 631 V HA -0.231 3.947 4.120 0.097 0.000 0.248 631 V C 2.352 178.249 176.094 -0.328 0.000 1.053 631 V CA 1.148 63.185 62.300 -0.439 0.000 1.027 631 V CB -0.352 31.149 31.823 -0.537 0.000 0.646 631 V HN 0.179 nan 8.190 nan 0.000 0.447 632 I N 1.078 121.512 120.570 -0.227 0.000 2.394 632 I HA -0.073 4.155 4.170 0.097 0.000 0.251 632 I C 2.273 178.324 176.117 -0.110 0.000 1.136 632 I CA 1.580 62.779 61.300 -0.169 0.000 1.425 632 I CB -0.918 36.984 38.000 -0.163 0.000 1.079 632 I HN 0.218 nan 8.210 nan 0.000 0.425 633 G N 0.448 109.183 108.800 -0.108 0.000 2.480 633 G HA2 -0.277 3.742 3.960 0.097 0.000 0.216 633 G HA3 -0.277 3.742 3.960 0.097 0.000 0.216 633 G C 1.838 176.702 174.900 -0.059 0.000 1.200 633 G CA 0.879 45.935 45.100 -0.073 0.000 0.782 633 G HN 0.369 nan 8.290 nan 0.000 0.554 634 R N -0.074 120.374 120.500 -0.087 0.000 2.083 634 R HA 0.036 4.434 4.340 0.097 0.000 0.237 634 R C 2.626 178.915 176.300 -0.019 0.000 1.137 634 R CA 1.239 57.304 56.100 -0.058 0.000 0.951 634 R CB -0.499 29.751 30.300 -0.084 0.000 0.851 634 R HN 0.370 nan 8.270 nan 0.000 0.434 635 I N 1.022 121.568 120.570 -0.040 0.000 2.286 635 I HA -0.231 3.997 4.170 0.097 0.000 0.248 635 I C 1.919 178.123 176.117 0.144 0.000 1.115 635 I CA 1.415 62.753 61.300 0.062 0.000 1.392 635 I CB -0.132 37.897 38.000 0.049 0.000 1.065 635 I HN 0.235 nan 8.210 nan 0.000 0.418 636 E N 0.312 120.575 120.200 0.104 0.000 2.285 636 E HA -0.098 4.311 4.350 0.097 0.000 0.194 636 E C 1.213 177.829 176.600 0.027 0.000 0.997 636 E CA 0.505 56.976 56.400 0.119 0.000 0.845 636 E CB -0.131 29.623 29.700 0.091 0.000 0.782 636 E HN 0.571 nan 8.360 nan 0.000 0.491 637 N N -0.117 118.596 118.700 0.022 0.000 2.515 637 N HA -0.009 4.789 4.740 0.097 0.000 0.191 637 N C 0.839 176.367 175.510 0.030 0.000 1.182 637 N CA 0.215 53.271 53.050 0.010 0.000 0.879 637 N CB 0.516 39.004 38.487 0.002 0.000 0.984 637 N HN 0.202 nan 8.380 nan 0.000 0.453 638 G N 1.072 109.909 108.800 0.063 0.000 2.179 638 G HA2 -0.305 3.714 3.960 0.097 0.000 0.260 638 G HA3 -0.305 3.714 3.960 0.097 0.000 0.260 638 G C -0.138 174.812 174.900 0.084 0.000 0.977 638 G CA -0.210 44.940 45.100 0.083 0.000 0.641 638 G HN 0.413 nan 8.290 nan 0.000 0.533 639 E N 1.055 121.295 120.200 0.067 0.000 2.415 639 E HA 0.425 4.833 4.350 0.097 0.000 0.263 639 E C 0.583 177.212 176.600 0.048 0.000 0.995 639 E CA 0.160 56.594 56.400 0.058 0.000 0.915 639 E CB 0.434 30.166 29.700 0.054 0.000 0.951 639 E HN 0.199 nan 8.360 nan 0.000 0.449 640 R N 2.276 122.779 120.500 0.005 0.000 2.795 640 R HA 0.377 4.775 4.340 0.097 0.000 0.275 640 R C -0.510 175.644 176.300 -0.245 0.000 0.981 640 R CA -1.091 54.925 56.100 -0.141 0.000 0.917 640 R CB 0.933 31.224 30.300 -0.016 0.000 1.202 640 R HN 0.482 nan 8.270 nan 0.000 0.469 641 L N 4.546 125.373 121.223 -0.661 0.000 2.578 641 L HA 0.031 4.430 4.340 0.097 0.000 0.279 641 L C -1.461 175.337 176.870 -0.121 0.000 1.227 641 L CA -0.731 53.629 54.840 -0.799 0.000 0.900 641 L CB -0.020 41.047 42.059 -1.653 0.000 1.144 641 L HN 0.236 nan 8.230 nan 0.000 0.496 642 P HA -0.033 nan 4.420 nan 0.000 0.272 642 P C -0.497 176.863 177.300 0.100 0.000 1.240 642 P CA -0.581 62.581 63.100 0.102 0.000 0.791 642 P CB 0.693 32.429 31.700 0.060 0.000 0.978 643 M N 2.172 121.514 119.600 -0.430 0.000 2.268 643 M HA 0.173 4.711 4.480 0.097 0.000 0.349 643 M C -2.128 174.023 176.300 -0.249 0.000 1.485 643 M CA -1.612 53.246 55.300 -0.736 0.000 1.094 643 M CB -0.083 31.918 32.600 -0.997 0.000 1.843 643 M HN 0.141 nan 8.290 nan 0.000 0.460 644 P HA 0.148 nan 4.420 nan 0.000 0.265 644 P C -2.543 174.653 177.300 -0.174 0.000 1.193 644 P CA -0.607 62.356 63.100 -0.228 0.000 0.765 644 P CB -0.292 31.206 31.700 -0.337 0.000 0.823 645 P HA -0.068 nan 4.420 nan 0.000 0.264 645 P C 0.105 177.345 177.300 -0.099 0.000 1.183 645 P CA 0.615 63.652 63.100 -0.104 0.000 0.763 645 P CB 0.028 31.677 31.700 -0.084 0.000 0.807 646 N N -1.652 117.000 118.700 -0.081 0.000 2.714 646 N HA -0.188 4.611 4.740 0.097 0.000 0.250 646 N C -0.080 175.384 175.510 -0.077 0.000 1.117 646 N CA 0.647 53.656 53.050 -0.070 0.000 0.719 646 N CB -1.964 36.487 38.487 -0.060 0.000 1.081 646 N HN 0.513 nan 8.380 nan 0.000 0.557 647 C N 1.531 120.778 119.300 -0.090 0.000 2.435 647 C HA 0.487 5.005 4.460 0.097 0.000 0.375 647 C C -1.918 173.047 174.990 -0.042 0.000 1.281 647 C CA -1.466 57.508 59.018 -0.074 0.000 1.963 647 C CB 0.084 27.776 27.740 -0.081 0.000 2.490 647 C HN 0.172 nan 8.230 nan 0.000 0.557 648 P HA 0.263 nan 4.420 nan 0.000 0.271 648 P C -2.131 175.182 177.300 0.022 0.000 1.216 648 P CA -1.105 61.989 63.100 -0.010 0.000 0.776 648 P CB 0.313 32.004 31.700 -0.015 0.000 0.881 649 P HA -0.213 nan 4.420 nan 0.000 0.215 649 P C 1.514 178.850 177.300 0.059 0.000 1.157 649 P CA 2.014 65.152 63.100 0.063 0.000 0.868 649 P CB -0.614 31.110 31.700 0.039 0.000 0.788 650 T N -2.305 112.262 114.554 0.023 0.000 2.778 650 T HA -0.205 4.204 4.350 0.097 0.000 0.269 650 T C 1.687 176.383 174.700 -0.008 0.000 1.050 650 T CA 1.268 63.370 62.100 0.003 0.000 1.137 650 T CB -1.140 67.726 68.868 -0.004 0.000 0.860 650 T HN -0.031 nan 8.240 nan 0.000 0.468 651 L N -0.481 120.746 121.223 0.006 0.000 2.102 651 L HA 0.234 4.632 4.340 0.097 0.000 0.202 651 L C 2.322 179.181 176.870 -0.020 0.000 1.076 651 L CA 1.233 56.066 54.840 -0.012 0.000 0.761 651 L CB -1.114 40.941 42.059 -0.007 0.000 0.921 651 L HN 0.268 nan 8.230 nan 0.000 0.444 652 Y N -0.442 119.805 120.300 -0.088 0.000 2.274 652 Y HA -0.201 4.408 4.550 0.099 0.000 0.290 652 Y C 2.841 178.662 175.900 -0.132 0.000 1.145 652 Y CA 1.537 59.578 58.100 -0.097 0.000 1.203 652 Y CB -0.491 37.953 38.460 -0.026 0.000 0.984 652 Y HN 0.358 nan 8.280 nan 0.000 0.533 653 S N -0.574 115.054 115.700 -0.120 0.000 2.399 653 S HA -0.165 4.363 4.470 0.097 0.000 0.231 653 S C 1.984 176.436 174.600 -0.247 0.000 1.022 653 S CA 1.368 59.459 58.200 -0.182 0.000 0.983 653 S CB -0.569 62.589 63.200 -0.070 0.000 0.803 653 S HN 0.468 nan 8.310 nan 0.000 0.480 654 L N 1.160 122.251 121.223 -0.220 0.000 2.095 654 L HA 0.211 4.610 4.340 0.097 0.000 0.204 654 L C 2.312 178.946 176.870 -0.393 0.000 1.080 654 L CA 1.603 56.310 54.840 -0.222 0.000 0.759 654 L CB -0.574 41.410 42.059 -0.125 0.000 0.914 654 L HN 0.355 nan 8.230 nan 0.000 0.439 655 M N -1.033 118.237 119.600 -0.550 0.000 2.080 655 M HA -0.222 4.316 4.480 0.097 0.000 0.260 655 M C 2.124 177.555 176.300 -1.448 0.000 1.068 655 M CA 2.444 57.135 55.300 -1.016 0.000 1.109 655 M CB -0.873 31.137 32.600 -0.983 0.000 1.342 655 M HN 0.484 nan 8.290 nan 0.000 0.405 656 T N -1.387 112.540 114.554 -1.046 0.000 2.833 656 T HA -0.134 4.275 4.350 0.097 0.000 0.269 656 T C 1.673 176.128 174.700 -0.407 0.000 1.054 656 T CA 1.191 62.894 62.100 -0.661 0.000 1.135 656 T CB -0.368 68.208 68.868 -0.486 0.000 0.869 656 T HN 0.367 nan 8.240 nan 0.000 0.466 657 K N 0.184 120.359 120.400 -0.374 0.000 2.148 657 K HA 0.057 4.435 4.320 0.097 0.000 0.204 657 K C 2.442 178.909 176.600 -0.222 0.000 1.050 657 K CA 1.108 57.263 56.287 -0.220 0.000 0.942 657 K CB -0.430 31.969 32.500 -0.169 0.000 0.724 657 K HN 0.400 nan 8.250 nan 0.000 0.446 658 C N -0.201 118.852 119.300 -0.412 0.000 2.432 658 C HA -0.067 4.451 4.460 0.097 0.000 0.280 658 C C 1.195 176.040 174.990 -0.241 0.000 1.353 658 C CA 0.052 58.854 59.018 -0.361 0.000 1.766 658 C CB -0.694 26.717 27.740 -0.547 0.000 1.924 658 C HN 0.574 nan 8.230 nan 0.000 0.509 659 W N 1.053 122.134 121.300 -0.364 0.000 3.194 659 W HA 0.543 5.267 4.660 0.107 0.000 0.408 659 W C 0.741 177.237 176.519 -0.039 0.000 1.072 659 W CA -1.371 55.592 57.345 -0.636 0.000 1.953 659 W CB -1.254 27.687 29.460 -0.865 0.000 1.091 659 W HN 0.188 nan 8.180 nan 0.000 0.699 660 A N 0.501 123.469 122.820 0.246 0.000 2.492 660 A HA -0.004 4.374 4.320 0.097 0.000 0.254 660 A C 0.800 178.643 177.584 0.431 0.000 1.091 660 A CA -0.057 52.147 52.037 0.277 0.000 0.768 660 A CB 0.215 19.309 19.000 0.156 0.000 1.028 660 A HN 0.351 nan 8.150 nan 0.000 0.498 661 Y N 2.055 122.529 120.300 0.290 0.000 2.165 661 Y HA -0.159 4.449 4.550 0.098 0.000 0.286 661 Y C 1.070 177.045 175.900 0.125 0.000 1.155 661 Y CA 2.310 60.539 58.100 0.215 0.000 1.164 661 Y CB 0.185 38.725 38.460 0.133 0.000 0.978 661 Y HN 0.681 nan 8.280 nan 0.000 0.513 662 D N 0.449 121.048 120.400 0.332 0.000 2.344 662 D HA 0.078 4.776 4.640 0.097 0.000 0.253 662 D C -1.984 174.390 176.300 0.123 0.000 1.255 662 D CA -2.163 51.959 54.000 0.202 0.000 0.894 662 D CB 1.206 42.100 40.800 0.156 0.000 1.067 662 D HN 0.113 nan 8.370 nan 0.000 0.492 663 P HA -0.139 nan 4.420 nan 0.000 0.221 663 P C 1.177 178.501 177.300 0.040 0.000 1.145 663 P CA 0.922 64.053 63.100 0.051 0.000 0.795 663 P CB 0.111 31.815 31.700 0.008 0.000 0.775 664 S N -1.396 114.326 115.700 0.036 0.000 2.555 664 S HA 0.012 4.541 4.470 0.097 0.000 0.230 664 S C 1.659 176.273 174.600 0.022 0.000 0.978 664 S CA 0.361 58.575 58.200 0.023 0.000 0.934 664 S CB -0.583 62.629 63.200 0.019 0.000 0.766 664 S HN 0.131 nan 8.310 nan 0.000 0.533 665 R N 0.320 120.841 120.500 0.036 0.000 2.365 665 R HA 0.286 4.684 4.340 0.097 0.000 0.223 665 R C 0.155 176.463 176.300 0.014 0.000 0.899 665 R CA -0.204 55.913 56.100 0.028 0.000 1.059 665 R CB 0.306 30.631 30.300 0.043 0.000 1.086 665 R HN 0.365 nan 8.270 nan 0.000 0.522 666 R N 2.345 122.856 120.500 0.019 0.000 2.590 666 R HA 0.124 4.523 4.340 0.097 0.000 0.274 666 R C -2.090 174.178 176.300 -0.054 0.000 1.061 666 R CA -1.363 54.731 56.100 -0.011 0.000 1.081 666 R CB 0.033 30.343 30.300 0.017 0.000 0.984 666 R HN -0.029 nan 8.270 nan 0.000 0.448 667 P HA 0.006 nan 4.420 nan 0.000 0.271 667 P C -0.798 176.406 177.300 -0.160 0.000 1.233 667 P CA -0.045 62.997 63.100 -0.097 0.000 0.789 667 P CB 0.543 32.187 31.700 -0.093 0.000 0.951 668 R N 0.304 120.724 120.500 -0.133 0.000 2.596 668 R HA 0.327 4.726 4.340 0.097 0.000 0.267 668 R C 0.833 177.027 176.300 -0.178 0.000 1.026 668 R CA -0.590 55.397 56.100 -0.189 0.000 1.087 668 R CB -0.409 29.855 30.300 -0.059 0.000 1.132 668 R HN 0.204 nan 8.270 nan 0.000 0.531 669 F N 0.431 120.356 119.950 -0.043 0.000 2.307 669 F HA -0.133 4.436 4.527 0.069 0.000 0.301 669 F C 2.360 178.118 175.800 -0.071 0.000 1.076 669 F CA 1.534 59.473 58.000 -0.101 0.000 1.383 669 F CB -0.447 38.458 39.000 -0.159 0.000 1.055 669 F HN 0.558 nan 8.300 nan 0.000 0.526 670 T N -0.860 113.765 114.554 0.118 0.000 2.821 670 T HA -0.177 4.231 4.350 0.097 0.000 0.267 670 T C 1.884 176.620 174.700 0.061 0.000 1.046 670 T CA 1.466 63.612 62.100 0.078 0.000 1.139 670 T CB -0.125 68.780 68.868 0.062 0.000 0.871 670 T HN 0.289 nan 8.240 nan 0.000 0.454 671 E N 0.387 120.608 120.200 0.035 0.000 2.015 671 E HA -0.018 4.391 4.350 0.097 0.000 0.191 671 E C 2.175 178.802 176.600 0.045 0.000 0.991 671 E CA 0.792 57.207 56.400 0.026 0.000 0.802 671 E CB -0.174 29.522 29.700 -0.007 0.000 0.759 671 E HN 0.355 nan 8.360 nan 0.000 0.447 672 L N 0.967 122.215 121.223 0.041 0.000 2.043 672 L HA -0.269 4.130 4.340 0.097 0.000 0.212 672 L C 2.626 179.581 176.870 0.141 0.000 1.075 672 L CA 1.536 56.431 54.840 0.092 0.000 0.752 672 L CB -0.472 41.657 42.059 0.117 0.000 0.891 672 L HN 0.116 nan 8.230 nan 0.000 0.432 673 K N 0.349 120.820 120.400 0.117 0.000 2.063 673 K HA -0.210 4.168 4.320 0.097 0.000 0.208 673 K C 2.101 178.853 176.600 0.253 0.000 1.048 673 K CA 1.510 57.880 56.287 0.140 0.000 0.928 673 K CB -0.129 32.403 32.500 0.053 0.000 0.713 673 K HN 0.284 nan 8.250 nan 0.000 0.442 674 A N 0.865 123.783 122.820 0.163 0.000 1.968 674 A HA -0.132 4.247 4.320 0.097 0.000 0.217 674 A C 1.972 179.619 177.584 0.104 0.000 1.169 674 A CA 1.085 53.202 52.037 0.133 0.000 0.638 674 A CB -0.260 18.791 19.000 0.085 0.000 0.812 674 A HN 0.428 nan 8.150 nan 0.000 0.446 675 Q N -0.394 119.465 119.800 0.100 0.000 2.062 675 Q HA 0.042 4.441 4.340 0.097 0.000 0.196 675 Q C 2.077 178.126 176.000 0.082 0.000 0.967 675 Q CA 0.931 56.774 55.803 0.068 0.000 0.832 675 Q CB -0.363 28.403 28.738 0.047 0.000 0.899 675 Q HN 0.638 nan 8.270 nan 0.000 0.442 676 L N 0.927 122.240 121.223 0.151 0.000 2.187 676 L HA -0.181 4.218 4.340 0.097 0.000 0.213 676 L C 2.676 179.607 176.870 0.103 0.000 1.100 676 L CA 0.865 55.815 54.840 0.183 0.000 0.765 676 L CB -0.370 41.887 42.059 0.329 0.000 0.904 676 L HN 0.190 nan 8.230 nan 0.000 0.437 677 S N -0.625 115.123 115.700 0.079 0.000 2.345 677 S HA -0.195 4.333 4.470 0.097 0.000 0.220 677 S C 2.161 176.689 174.600 -0.120 0.000 1.031 677 S CA 1.995 60.089 58.200 -0.176 0.000 0.996 677 S CB -0.263 62.886 63.200 -0.085 0.000 0.882 677 S HN 0.645 nan 8.310 nan 0.000 0.445 678 T N 0.357 114.887 114.554 -0.040 0.000 2.821 678 T HA 0.041 4.450 4.350 0.097 0.000 0.267 678 T C 1.828 176.505 174.700 -0.038 0.000 1.046 678 T CA 1.303 63.381 62.100 -0.036 0.000 1.139 678 T CB -0.692 68.169 68.868 -0.013 0.000 0.871 678 T HN 0.430 nan 8.240 nan 0.000 0.454 679 I N 0.794 121.349 120.570 -0.025 0.000 2.226 679 I HA -0.081 4.147 4.170 0.097 0.000 0.245 679 I C 2.457 178.548 176.117 -0.044 0.000 1.100 679 I CA 0.982 62.267 61.300 -0.024 0.000 1.374 679 I CB -0.455 37.541 38.000 -0.006 0.000 1.057 679 I HN 0.189 nan 8.210 nan 0.000 0.413 680 L N 0.783 121.967 121.223 -0.065 0.000 1.994 680 L HA -0.209 4.189 4.340 0.097 0.000 0.208 680 L C 2.450 179.264 176.870 -0.094 0.000 1.071 680 L CA 1.980 56.763 54.840 -0.093 0.000 0.745 680 L CB -0.713 41.252 42.059 -0.156 0.000 0.892 680 L HN 0.146 nan 8.230 nan 0.000 0.431 681 E N 0.121 120.260 120.200 -0.102 0.000 2.150 681 E HA -0.245 4.163 4.350 0.097 0.000 0.193 681 E C 2.012 178.578 176.600 -0.056 0.000 0.985 681 E CA 1.362 57.712 56.400 -0.082 0.000 0.814 681 E CB -0.222 29.428 29.700 -0.083 0.000 0.752 681 E HN 0.855 nan 8.360 nan 0.000 0.466 682 E N 0.812 120.984 120.200 -0.048 0.000 2.285 682 E HA -0.150 4.258 4.350 0.097 0.000 0.194 682 E C 1.815 178.394 176.600 -0.035 0.000 0.997 682 E CA 0.870 57.248 56.400 -0.035 0.000 0.845 682 E CB 0.047 29.730 29.700 -0.028 0.000 0.782 682 E HN -0.038 nan 8.360 nan 0.000 0.491 683 E N 1.776 121.951 120.200 -0.043 0.000 2.112 683 E HA -0.067 4.342 4.350 0.097 0.000 0.190 683 E C 1.566 178.141 176.600 -0.042 0.000 0.979 683 E CA 1.202 57.576 56.400 -0.042 0.000 0.814 683 E CB 0.083 29.754 29.700 -0.050 0.000 0.762 683 E HN 0.258 nan 8.360 nan 0.000 0.460 684 K N -0.500 119.872 120.400 -0.047 0.000 2.365 684 K HA 0.022 4.400 4.320 0.097 0.000 0.199 684 K C 1.717 178.298 176.600 -0.032 0.000 1.045 684 K CA 0.982 57.244 56.287 -0.041 0.000 0.962 684 K CB -0.093 32.378 32.500 -0.048 0.000 0.759 684 K HN 0.201 nan 8.250 nan 0.000 0.469 685 L N 0.851 122.055 121.223 -0.031 0.000 2.629 685 L HA 0.146 4.544 4.340 0.097 0.000 0.230 685 L C 0.684 177.541 176.870 -0.021 0.000 1.151 685 L CA 0.224 55.049 54.840 -0.025 0.000 0.924 685 L CB -0.985 41.059 42.059 -0.025 0.000 1.137 685 L HN 0.297 nan 8.230 nan 0.000 0.457 686 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 686 Q HA 0.000 4.398 4.340 0.097 0.000 0.214 686 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 686 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 686 Q HN 0.000 nan 8.270 nan 0.000 0.481