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 2q6m_1_A DATA FIRST_RESID 423 DATA SEQUENCE GSHMAVITPQ GVTNWTYQEL EATHQALTRE GYVFVGYHGT NHVAAQTIVN DATA SEQUENCE RIAPVXXXXX TENEEKWGGL YVATHAEVAH GYARIKEGTG EYGLPTRAER DATA SEQUENCE DARGVMLRVY IPRASLERFY RTNTPLENAE EHITQVIGHS LPLRNEAFTG DATA SEQUENCE PESAGGEDET VIGWDMAIHA VAIPSTIPGN AYEELAIDEE AVAKEQSIST DATA SEQUENCE KPPYKE 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 423 G HA2 0.000 nan 3.960 nan 0.000 0.244 423 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 423 G C 0.000 174.888 174.900 -0.019 0.000 0.946 423 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 424 S N -0.991 114.662 115.700 -0.077 0.000 2.355 424 S HA -0.007 4.463 4.470 0.001 0.000 0.222 424 S C 0.755 175.240 174.600 -0.193 0.000 1.031 424 S CA 0.897 58.985 58.200 -0.186 0.000 0.993 424 S CB -0.406 62.581 63.200 -0.355 0.000 0.859 424 S HN 0.443 nan 8.310 nan 0.000 0.453 425 H N 0.758 119.887 119.070 0.098 0.000 2.911 425 H HA 0.487 5.043 4.556 0.001 0.000 0.273 425 H C -0.575 174.890 175.328 0.227 0.000 1.157 425 H CA 0.138 56.298 56.048 0.186 0.000 1.402 425 H CB 0.384 30.246 29.762 0.168 0.000 1.463 425 H HN 0.246 nan 8.280 nan 0.000 0.475 426 M N 2.353 122.120 119.600 0.279 0.000 2.274 426 M HA 0.429 4.910 4.480 0.001 0.000 0.272 426 M C -1.242 175.051 176.300 -0.012 0.000 1.053 426 M CA -0.451 54.885 55.300 0.060 0.000 0.978 426 M CB 1.340 33.945 32.600 0.008 0.000 1.836 426 M HN 0.447 nan 8.290 nan 0.000 0.484 427 A N 3.589 126.188 122.820 -0.369 0.000 2.498 427 A HA 0.571 4.891 4.320 0.001 0.000 0.239 427 A C -0.696 176.789 177.584 -0.164 0.000 1.068 427 A CA -0.275 51.555 52.037 -0.346 0.000 0.766 427 A CB 0.125 18.587 19.000 -0.897 0.000 1.003 427 A HN 0.786 nan 8.150 nan 0.000 0.497 428 V N 4.274 124.156 119.914 -0.054 0.000 2.384 428 V HA 0.276 4.397 4.120 0.001 0.000 0.287 428 V C -0.027 176.057 176.094 -0.016 0.000 1.020 428 V CA -0.176 62.107 62.300 -0.028 0.000 0.850 428 V CB 1.240 33.067 31.823 0.007 0.000 0.987 428 V HN 0.710 nan 8.190 nan 0.000 0.436 429 I N 5.395 125.956 120.570 -0.015 0.000 2.352 429 I HA 0.420 4.591 4.170 0.001 0.000 0.290 429 I C 0.745 176.879 176.117 0.027 0.000 1.036 429 I CA 0.260 61.571 61.300 0.018 0.000 1.336 429 I CB 1.521 39.544 38.000 0.040 0.000 1.407 429 I HN 0.789 nan 8.210 nan 0.000 0.497 430 T N 2.626 117.178 114.554 -0.003 0.000 2.910 430 T HA 0.456 4.806 4.350 0.001 0.000 0.287 430 T C -2.248 172.303 174.700 -0.250 0.000 1.050 430 T CA -2.034 60.026 62.100 -0.067 0.000 1.011 430 T CB 1.916 70.750 68.868 -0.057 0.000 1.195 430 T HN 0.175 nan 8.240 nan 0.000 0.540 431 P HA -0.000 nan 4.420 nan 0.000 0.221 431 P C 0.832 177.877 177.300 -0.425 0.000 1.145 431 P CA 0.848 63.393 63.100 -0.925 0.000 0.795 431 P CB -0.000 31.389 31.700 -0.517 0.000 0.775 432 Q N -0.730 118.950 119.800 -0.201 0.000 2.247 432 Q HA 0.358 4.698 4.340 0.001 0.000 0.205 432 Q C 1.100 177.079 176.000 -0.035 0.000 0.896 432 Q CA 0.400 56.152 55.803 -0.085 0.000 0.950 432 Q CB -0.519 28.190 28.738 -0.047 0.000 1.054 432 Q HN 0.156 nan 8.270 nan 0.000 0.482 433 G N -1.068 107.707 108.800 -0.043 0.000 2.527 433 G HA2 -0.237 3.723 3.960 0.001 0.000 0.227 433 G HA3 -0.237 3.723 3.960 0.001 0.000 0.227 433 G C -0.738 174.186 174.900 0.040 0.000 1.291 433 G CA -0.591 44.527 45.100 0.030 0.000 0.904 433 G HN 0.081 nan 8.290 nan 0.000 0.577 434 V N 1.818 121.775 119.914 0.071 0.000 2.583 434 V HA 0.607 4.727 4.120 0.001 0.000 0.287 434 V C 1.159 177.311 176.094 0.097 0.000 1.051 434 V CA 0.829 63.176 62.300 0.077 0.000 1.010 434 V CB 0.670 32.559 31.823 0.109 0.000 0.988 434 V HN 1.540 nan 8.190 nan 0.000 0.478 435 T N 0.596 115.203 114.554 0.089 0.000 2.907 435 T HA 0.519 4.869 4.350 0.001 0.000 0.290 435 T C -0.070 174.723 174.700 0.156 0.000 1.066 435 T CA -0.766 61.400 62.100 0.109 0.000 1.012 435 T CB 1.394 70.302 68.868 0.067 0.000 1.184 435 T HN 0.532 nan 8.240 nan 0.000 0.522 436 N N 0.158 118.957 118.700 0.165 0.000 2.738 436 N HA -0.130 4.611 4.740 0.001 0.000 0.249 436 N C -1.290 174.443 175.510 0.372 0.000 1.047 436 N CA 1.018 54.189 53.050 0.202 0.000 0.707 436 N CB -1.378 37.197 38.487 0.147 0.000 0.937 436 N HN 0.780 nan 8.380 nan 0.000 0.545 437 W N 0.934 122.269 121.300 0.059 0.000 2.725 437 W HA 0.235 4.895 4.660 0.001 0.000 0.305 437 W C -0.323 176.231 176.519 0.059 0.000 1.045 437 W CA -0.357 57.025 57.345 0.060 0.000 1.202 437 W CB 0.743 30.241 29.460 0.064 0.000 1.083 437 W HN 0.119 nan 8.180 nan 0.000 0.343 438 T N 0.307 114.748 114.554 -0.189 0.000 2.912 438 T HA 0.148 4.498 4.350 0.001 0.000 0.280 438 T C 0.551 175.017 174.700 -0.390 0.000 0.989 438 T CA -0.225 61.765 62.100 -0.183 0.000 0.995 438 T CB 1.754 70.558 68.868 -0.107 0.000 1.077 438 T HN 0.398 nan 8.240 nan 0.000 0.531 439 Y N 0.622 120.760 120.300 -0.270 0.000 2.207 439 Y HA -0.174 4.376 4.550 0.001 0.000 0.287 439 Y C 2.865 178.586 175.900 -0.298 0.000 1.156 439 Y CA 2.229 60.170 58.100 -0.266 0.000 1.182 439 Y CB -0.315 38.053 38.460 -0.153 0.000 0.979 439 Y HN 0.870 nan 8.280 nan 0.000 0.521 440 Q N 0.170 119.759 119.800 -0.351 0.000 2.084 440 Q HA -0.240 4.100 4.340 0.001 0.000 0.202 440 Q C 1.943 177.634 176.000 -0.515 0.000 0.978 440 Q CA 2.117 57.694 55.803 -0.376 0.000 0.844 440 Q CB -0.172 28.453 28.738 -0.189 0.000 0.898 440 Q HN 0.668 nan 8.270 nan 0.000 0.426 441 E N 0.226 120.065 120.200 -0.602 0.000 2.047 441 E HA -0.197 4.153 4.350 0.001 0.000 0.191 441 E C 2.065 178.134 176.600 -0.885 0.000 0.987 441 E CA 1.108 57.071 56.400 -0.729 0.000 0.799 441 E CB -0.146 29.115 29.700 -0.731 0.000 0.752 441 E HN 0.290 nan 8.360 nan 0.000 0.449 442 L N 1.727 122.238 121.223 -1.187 0.000 2.012 442 L HA -0.200 4.141 4.340 0.001 0.000 0.210 442 L C 2.240 178.847 176.870 -0.437 0.000 1.073 442 L CA 1.874 56.274 54.840 -0.733 0.000 0.748 442 L CB -0.416 41.294 42.059 -0.582 0.000 0.891 442 L HN 0.049 nan 8.230 nan 0.000 0.431 443 E N -0.080 119.709 120.200 -0.685 0.000 2.085 443 E HA -0.241 4.109 4.350 0.001 0.000 0.194 443 E C 2.027 178.501 176.600 -0.211 0.000 0.994 443 E CA 1.436 57.546 56.400 -0.484 0.000 0.801 443 E CB -0.116 29.185 29.700 -0.664 0.000 0.743 443 E HN 0.629 nan 8.360 nan 0.000 0.453 444 A N 0.071 122.740 122.820 -0.252 0.000 1.930 444 A HA -0.126 4.195 4.320 0.001 0.000 0.217 444 A C 2.424 179.956 177.584 -0.087 0.000 1.175 444 A CA 1.962 53.906 52.037 -0.155 0.000 0.627 444 A CB -0.768 18.108 19.000 -0.205 0.000 0.815 444 A HN 0.302 nan 8.150 nan 0.000 0.443 445 T N -1.350 113.165 114.554 -0.065 0.000 2.777 445 T HA -0.140 4.211 4.350 0.001 0.000 0.266 445 T C 1.862 176.533 174.700 -0.049 0.000 1.040 445 T CA 1.782 63.883 62.100 0.002 0.000 1.141 445 T CB -0.442 68.520 68.868 0.157 0.000 0.868 445 T HN 0.780 nan 8.240 nan 0.000 0.444 446 H N 1.264 120.281 119.070 -0.089 0.000 2.352 446 H HA -0.084 4.472 4.556 0.001 0.000 0.299 446 H C 2.383 177.685 175.328 -0.043 0.000 1.097 446 H CA 1.632 57.646 56.048 -0.057 0.000 1.311 446 H CB -0.037 29.733 29.762 0.014 0.000 1.377 446 H HN 0.127 nan 8.280 nan 0.000 0.504 447 Q N 0.043 119.828 119.800 -0.025 0.000 2.119 447 Q HA -0.033 4.307 4.340 0.001 0.000 0.201 447 Q C 2.582 178.529 176.000 -0.087 0.000 0.972 447 Q CA 1.162 56.932 55.803 -0.054 0.000 0.847 447 Q CB -0.661 28.076 28.738 -0.001 0.000 0.903 447 Q HN 0.638 nan 8.270 nan 0.000 0.433 448 A N 0.837 123.608 122.820 -0.082 0.000 1.902 448 A HA -0.128 4.192 4.320 0.001 0.000 0.217 448 A C 2.272 179.807 177.584 -0.081 0.000 1.181 448 A CA 1.090 53.088 52.037 -0.066 0.000 0.623 448 A CB -0.730 18.239 19.000 -0.051 0.000 0.818 448 A HN 0.313 nan 8.150 nan 0.000 0.443 449 L N -0.748 120.372 121.223 -0.172 0.000 2.046 449 L HA -0.166 4.174 4.340 0.001 0.000 0.208 449 L C 2.801 179.649 176.870 -0.038 0.000 1.077 449 L CA 1.749 56.487 54.840 -0.171 0.000 0.747 449 L CB -0.859 40.878 42.059 -0.537 0.000 0.896 449 L HN 0.346 nan 8.230 nan 0.000 0.432 450 T N -0.699 113.764 114.554 -0.153 0.000 2.746 450 T HA -0.186 4.164 4.350 0.001 0.000 0.267 450 T C 2.006 176.686 174.700 -0.035 0.000 1.039 450 T CA 1.212 63.257 62.100 -0.091 0.000 1.142 450 T CB -0.182 68.598 68.868 -0.147 0.000 0.866 450 T HN 0.287 nan 8.240 nan 0.000 0.444 451 R N 0.892 121.371 120.500 -0.035 0.000 2.120 451 R HA -0.037 4.304 4.340 0.001 0.000 0.234 451 R C 2.027 178.322 176.300 -0.009 0.000 1.123 451 R CA 0.909 56.998 56.100 -0.019 0.000 0.975 451 R CB -0.106 30.184 30.300 -0.017 0.000 0.866 451 R HN 0.318 nan 8.270 nan 0.000 0.446 452 E N -0.489 119.725 120.200 0.022 0.000 2.502 452 E HA 0.027 4.377 4.350 0.001 0.000 0.194 452 E C 0.976 177.537 176.600 -0.065 0.000 1.062 452 E CA 0.616 57.035 56.400 0.032 0.000 0.867 452 E CB 0.531 30.320 29.700 0.149 0.000 0.888 452 E HN 0.562 nan 8.360 nan 0.000 0.510 453 G N 0.635 109.396 108.800 -0.065 0.000 2.141 453 G HA2 -0.279 3.682 3.960 0.001 0.000 0.231 453 G HA3 -0.279 3.682 3.960 0.001 0.000 0.231 453 G C -0.167 174.610 174.900 -0.205 0.000 0.984 453 G CA -0.137 44.875 45.100 -0.148 0.000 0.660 453 G HN 0.216 nan 8.290 nan 0.000 0.525 454 Y N -0.644 119.637 120.300 -0.032 0.000 2.307 454 Y HA 0.581 5.132 4.550 0.001 0.000 0.324 454 Y C 0.713 176.662 175.900 0.083 0.000 1.238 454 Y CA -0.646 57.468 58.100 0.024 0.000 1.280 454 Y CB 1.827 40.300 38.460 0.022 0.000 1.248 454 Y HN 0.083 nan 8.280 nan 0.000 0.508 455 V N 3.701 123.782 119.914 0.278 0.000 2.638 455 V HA 0.186 4.306 4.120 0.001 0.000 0.306 455 V C -0.760 175.388 176.094 0.089 0.000 1.052 455 V CA -1.278 61.114 62.300 0.153 0.000 0.885 455 V CB 1.597 33.391 31.823 -0.048 0.000 0.999 455 V HN 0.579 nan 8.190 nan 0.000 0.424 456 F N 5.487 125.341 119.950 -0.160 0.000 2.538 456 F HA 0.345 4.872 4.527 0.001 0.000 0.371 456 F C 0.997 176.591 175.800 -0.342 0.000 1.087 456 F CA 0.533 58.203 58.000 -0.550 0.000 1.250 456 F CB 1.320 40.034 39.000 -0.476 0.000 1.110 456 F HN 0.348 nan 8.300 nan 0.000 0.570 457 V N 2.488 121.778 119.914 -1.041 0.000 3.548 457 V HA 0.743 4.863 4.120 0.001 0.000 0.279 457 V C 0.503 176.122 176.094 -0.793 0.000 1.446 457 V CA 0.483 62.351 62.300 -0.719 0.000 1.023 457 V CB -0.182 31.396 31.823 -0.409 0.000 0.820 457 V HN 1.288 nan 8.190 nan 0.000 0.438 458 G N -0.860 107.036 108.800 -1.507 0.000 2.352 458 G HA2 0.339 4.299 3.960 0.001 0.000 0.302 458 G HA3 0.339 4.299 3.960 0.001 0.000 0.302 458 G C -1.865 172.750 174.900 -0.475 0.000 1.370 458 G CA -0.747 43.872 45.100 -0.802 0.000 0.918 458 G HN 0.125 nan 8.290 nan 0.000 0.610 459 Y N 0.012 120.367 120.300 0.091 0.000 2.320 459 Y HA 0.641 5.192 4.550 0.001 0.000 0.324 459 Y C 0.546 176.564 175.900 0.197 0.000 1.190 459 Y CA 0.005 58.232 58.100 0.212 0.000 1.215 459 Y CB 1.808 40.410 38.460 0.236 0.000 1.221 459 Y HN 0.745 nan 8.280 nan 0.000 0.486 460 H N 0.973 120.218 119.070 0.291 0.000 2.727 460 H HA 0.564 5.120 4.556 0.001 0.000 0.330 460 H C -0.327 175.127 175.328 0.209 0.000 0.986 460 H CA -0.681 55.487 56.048 0.199 0.000 1.251 460 H CB 0.882 30.728 29.762 0.141 0.000 1.493 460 H HN 0.840 nan 8.280 nan 0.000 0.515 461 G N 3.033 111.719 108.800 -0.191 0.000 2.367 461 G HA2 0.495 4.455 3.960 0.001 0.000 0.314 461 G HA3 0.495 4.455 3.960 0.001 0.000 0.314 461 G C -0.747 174.035 174.900 -0.197 0.000 1.130 461 G CA -0.161 44.891 45.100 -0.079 0.000 0.864 461 G HN 0.685 nan 8.290 nan 0.000 0.486 462 T N -0.424 114.126 114.554 -0.005 0.000 2.693 462 T HA 0.413 4.763 4.350 0.001 0.000 0.304 462 T C -0.398 174.347 174.700 0.076 0.000 1.471 462 T CA -0.639 61.487 62.100 0.044 0.000 0.993 462 T CB 0.835 69.785 68.868 0.138 0.000 1.554 462 T HN 0.863 nan 8.240 nan 0.000 0.496 463 N N -0.027 118.715 118.700 0.071 0.000 2.399 463 N HA 0.195 4.935 4.740 0.001 0.000 0.250 463 N C 1.009 176.552 175.510 0.054 0.000 1.272 463 N CA 0.654 53.740 53.050 0.061 0.000 0.928 463 N CB 0.144 38.641 38.487 0.017 0.000 1.158 463 N HN 0.907 nan 8.380 nan 0.000 0.463 464 H N -1.143 117.957 119.070 0.050 0.000 2.423 464 H HA -0.023 4.534 4.556 0.001 0.000 0.297 464 H C 1.080 176.432 175.328 0.041 0.000 1.075 464 H CA 1.303 57.378 56.048 0.045 0.000 1.342 464 H CB -0.326 29.457 29.762 0.034 0.000 1.395 464 H HN 0.263 nan 8.280 nan 0.000 0.530 465 V N 1.341 120.952 119.914 -0.506 0.000 2.270 465 V HA -0.203 3.918 4.120 0.001 0.000 0.245 465 V C 2.921 178.962 176.094 -0.089 0.000 1.043 465 V CA 1.707 63.831 62.300 -0.294 0.000 1.014 465 V CB -1.255 30.364 31.823 -0.340 0.000 0.645 465 V HN 0.744 nan 8.190 nan 0.000 0.447 466 A N 0.159 122.945 122.820 -0.056 0.000 1.940 466 A HA -0.151 4.169 4.320 0.001 0.000 0.219 466 A C 2.417 180.038 177.584 0.061 0.000 1.176 466 A CA 2.225 54.275 52.037 0.023 0.000 0.631 466 A CB -0.827 18.213 19.000 0.066 0.000 0.814 466 A HN 0.591 nan 8.150 nan 0.000 0.446 467 A N -0.916 121.950 122.820 0.077 0.000 1.902 467 A HA -0.214 4.106 4.320 0.001 0.000 0.217 467 A C 2.154 179.777 177.584 0.066 0.000 1.181 467 A CA 2.156 54.256 52.037 0.105 0.000 0.623 467 A CB -0.518 18.555 19.000 0.121 0.000 0.818 467 A HN 0.558 nan 8.150 nan 0.000 0.443 468 Q N -0.336 119.492 119.800 0.047 0.000 2.124 468 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 468 Q C 1.979 177.988 176.000 0.015 0.000 0.977 468 Q CA 2.475 58.294 55.803 0.027 0.000 0.850 468 Q CB -0.858 27.898 28.738 0.031 0.000 0.901 468 Q HN 0.577 nan 8.270 nan 0.000 0.429 469 T N 0.606 115.169 114.554 0.015 0.000 2.720 469 T HA -0.117 4.233 4.350 0.001 0.000 0.268 469 T C 1.719 176.427 174.700 0.014 0.000 1.037 469 T CA 1.558 63.663 62.100 0.007 0.000 1.144 469 T CB -0.249 68.621 68.868 0.003 0.000 0.864 469 T HN 0.277 nan 8.240 nan 0.000 0.444 470 I N 0.663 121.252 120.570 0.032 0.000 2.252 470 I HA -0.119 4.051 4.170 0.001 0.000 0.245 470 I C 2.428 178.562 176.117 0.029 0.000 1.102 470 I CA 0.775 62.097 61.300 0.037 0.000 1.385 470 I CB -0.340 37.689 38.000 0.048 0.000 1.064 470 I HN 0.080 nan 8.210 nan 0.000 0.414 471 V N 1.282 121.210 119.914 0.024 0.000 2.407 471 V HA -0.256 3.864 4.120 0.001 0.000 0.248 471 V C 2.136 178.224 176.094 -0.012 0.000 1.055 471 V CA 1.742 64.043 62.300 0.001 0.000 1.049 471 V CB -0.842 30.967 31.823 -0.022 0.000 0.662 471 V HN 0.454 nan 8.190 nan 0.000 0.455 472 N N 0.154 118.849 118.700 -0.008 0.000 2.058 472 N HA -0.077 4.664 4.740 0.001 0.000 0.191 472 N C 1.114 176.619 175.510 -0.008 0.000 1.037 472 N CA 1.136 54.179 53.050 -0.012 0.000 0.848 472 N CB -0.056 38.425 38.487 -0.011 0.000 1.021 472 N HN 0.493 nan 8.380 nan 0.000 0.422 473 R N -0.378 120.121 120.500 -0.002 0.000 2.633 473 R HA 0.262 4.603 4.340 0.001 0.000 0.256 473 R C -1.684 174.623 176.300 0.012 0.000 1.131 473 R CA -0.382 55.718 56.100 0.001 0.000 0.994 473 R CB 0.592 30.887 30.300 -0.010 0.000 1.261 473 R HN -0.080 nan 8.270 nan 0.000 0.446 474 I N 3.757 124.348 120.570 0.035 0.000 2.471 474 I HA 0.442 4.613 4.170 0.001 0.000 0.286 474 I C 0.151 176.302 176.117 0.058 0.000 1.079 474 I CA 0.252 61.600 61.300 0.080 0.000 1.398 474 I CB 1.420 39.495 38.000 0.125 0.000 1.403 474 I HN 0.730 nan 8.210 nan 0.000 0.530 475 A N 8.019 130.842 122.820 0.004 0.000 2.574 475 A HA 0.757 5.078 4.320 0.001 0.000 0.297 475 A C -2.766 174.506 177.584 -0.519 0.000 1.062 475 A CA -1.366 50.577 52.037 -0.157 0.000 0.686 475 A CB 1.252 20.168 19.000 -0.141 0.000 1.285 475 A HN 0.410 nan 8.150 nan 0.000 0.403 476 P HA 0.314 nan 4.420 nan 0.000 0.268 476 P C 0.717 177.461 177.300 -0.928 0.000 1.204 476 P CA -0.011 62.114 63.100 -1.626 0.000 0.768 476 P CB 0.290 31.294 31.700 -1.160 0.000 0.842 484 E N 0.796 121.036 120.200 0.067 0.000 2.118 484 E HA -0.104 4.246 4.350 0.001 0.000 0.195 484 E C 1.958 178.617 176.600 0.099 0.000 0.992 484 E CA 1.585 58.026 56.400 0.069 0.000 0.804 484 E CB -0.096 29.636 29.700 0.052 0.000 0.741 484 E HN 0.603 nan 8.360 nan 0.000 0.458 485 N N 0.389 119.166 118.700 0.129 0.000 2.142 485 N HA -0.168 4.572 4.740 0.001 0.000 0.186 485 N C 1.411 177.097 175.510 0.293 0.000 1.023 485 N CA 0.916 54.099 53.050 0.221 0.000 0.852 485 N CB 0.101 38.717 38.487 0.215 0.000 0.998 485 N HN 0.235 nan 8.380 nan 0.000 0.424 486 E N 0.375 120.696 120.200 0.201 0.000 2.209 486 E HA -0.155 4.196 4.350 0.001 0.000 0.196 486 E C 1.618 178.352 176.600 0.224 0.000 0.993 486 E CA 0.753 57.275 56.400 0.203 0.000 0.819 486 E CB 0.142 29.915 29.700 0.122 0.000 0.745 486 E HN 0.340 nan 8.360 nan 0.000 0.477 487 E N 0.681 120.983 120.200 0.170 0.000 2.046 487 E HA -0.164 4.187 4.350 0.001 0.000 0.190 487 E C 1.941 178.610 176.600 0.116 0.000 0.982 487 E CA 0.748 57.234 56.400 0.144 0.000 0.800 487 E CB -0.102 29.655 29.700 0.095 0.000 0.756 487 E HN 0.145 nan 8.360 nan 0.000 0.449 488 K N -0.154 120.283 120.400 0.062 0.000 2.103 488 K HA -0.166 4.155 4.320 0.001 0.000 0.207 488 K C 1.090 177.550 176.600 -0.234 0.000 1.048 488 K CA 1.354 57.569 56.287 -0.120 0.000 0.930 488 K CB -0.142 32.250 32.500 -0.179 0.000 0.716 488 K HN 0.071 nan 8.250 nan 0.000 0.444 489 W N 1.272 122.632 121.300 0.099 0.000 3.305 489 W HA 0.304 4.964 4.660 0.001 0.000 0.392 489 W C 0.485 177.125 176.519 0.201 0.000 1.121 489 W CA -0.589 56.836 57.345 0.133 0.000 1.909 489 W CB 0.054 29.611 29.460 0.163 0.000 1.065 489 W HN 0.077 nan 8.180 nan 0.000 0.714 490 G N 0.865 109.850 108.800 0.308 0.000 2.491 490 G HA2 0.493 4.453 3.960 0.001 0.000 0.242 490 G HA3 0.493 4.453 3.960 0.001 0.000 0.242 490 G C 0.186 175.154 174.900 0.112 0.000 1.266 490 G CA 0.596 45.898 45.100 0.337 0.000 0.844 490 G HN 0.287 nan 8.290 nan 0.000 0.571 491 G N -0.304 108.445 108.800 -0.085 0.000 2.341 491 G HA2 0.443 4.404 3.960 0.001 0.000 0.293 491 G HA3 0.443 4.404 3.960 0.001 0.000 0.293 491 G C -1.724 172.647 174.900 -0.882 0.000 1.298 491 G CA -0.796 43.716 45.100 -0.979 0.000 0.868 491 G HN 1.132 nan 8.290 nan 0.000 0.540 492 L N 0.648 121.218 121.223 -1.088 0.000 2.265 492 L HA 0.743 5.084 4.340 0.001 0.000 0.288 492 L C -1.029 175.723 176.870 -0.196 0.000 1.058 492 L CA -1.020 53.508 54.840 -0.520 0.000 0.809 492 L CB 0.171 41.930 42.059 -0.501 0.000 1.179 492 L HN 0.457 nan 8.230 nan 0.000 0.429 493 Y N 4.657 124.912 120.300 -0.075 0.000 2.320 493 Y HA 0.569 5.120 4.550 0.001 0.000 0.334 493 Y C 0.336 176.312 175.900 0.128 0.000 1.055 493 Y CA -0.305 57.797 58.100 0.003 0.000 1.143 493 Y CB 1.576 40.011 38.460 -0.042 0.000 1.193 493 Y HN 0.523 nan 8.280 nan 0.000 0.477 494 V N -0.079 119.931 119.914 0.160 0.000 3.141 494 V HA 1.052 5.173 4.120 0.001 0.000 0.312 494 V C -1.043 175.145 176.094 0.156 0.000 1.157 494 V CA -1.270 61.133 62.300 0.171 0.000 1.041 494 V CB 1.772 33.645 31.823 0.084 0.000 1.071 494 V HN 0.876 nan 8.190 nan 0.000 0.441 495 A N 0.785 123.721 122.820 0.195 0.000 2.455 495 A HA 0.720 5.040 4.320 0.001 0.000 0.300 495 A C 0.542 178.291 177.584 0.276 0.000 1.040 495 A CA 0.078 52.248 52.037 0.222 0.000 0.697 495 A CB 1.695 20.847 19.000 0.253 0.000 1.265 495 A HN 1.783 nan 8.150 nan 0.000 0.407 496 T N -1.060 113.653 114.554 0.264 0.000 3.023 496 T HA -0.013 4.338 4.350 0.001 0.000 0.266 496 T C 0.679 175.634 174.700 0.426 0.000 1.093 496 T CA 1.587 63.882 62.100 0.325 0.000 1.129 496 T CB -0.438 68.599 68.868 0.282 0.000 0.899 496 T HN 0.720 nan 8.240 nan 0.000 0.491 497 H N 1.017 120.238 119.070 0.251 0.000 2.705 497 H HA 0.688 5.245 4.556 0.001 0.000 0.291 497 H C 1.237 176.675 175.328 0.182 0.000 1.085 497 H CA -0.334 55.833 56.048 0.198 0.000 1.357 497 H CB 0.867 30.706 29.762 0.128 0.000 1.419 497 H HN 0.132 nan 8.280 nan 0.000 0.462 498 A N 4.095 126.788 122.820 -0.212 0.000 1.978 498 A HA -0.222 4.098 4.320 0.001 0.000 0.220 498 A C 2.163 179.591 177.584 -0.261 0.000 1.170 498 A CA 1.792 53.624 52.037 -0.341 0.000 0.636 498 A CB -0.376 18.241 19.000 -0.638 0.000 0.810 498 A HN 0.776 nan 8.150 nan 0.000 0.448 499 E N 0.158 120.118 120.200 -0.399 0.000 2.153 499 E HA -0.115 4.235 4.350 0.001 0.000 0.194 499 E C 1.729 178.364 176.600 0.057 0.000 0.988 499 E CA 1.463 57.772 56.400 -0.152 0.000 0.811 499 E CB -0.505 29.109 29.700 -0.144 0.000 0.746 499 E HN 0.293 nan 8.360 nan 0.000 0.466 500 V N 0.778 120.773 119.914 0.136 0.000 2.295 500 V HA -0.276 3.845 4.120 0.001 0.000 0.246 500 V C 2.416 178.665 176.094 0.259 0.000 1.049 500 V CA 1.966 64.394 62.300 0.214 0.000 1.024 500 V CB -1.084 30.898 31.823 0.266 0.000 0.648 500 V HN 0.457 nan 8.190 nan 0.000 0.447 501 A N -1.045 121.913 122.820 0.230 0.000 1.933 501 A HA -0.278 4.043 4.320 0.001 0.000 0.218 501 A C 2.248 179.948 177.584 0.193 0.000 1.175 501 A CA 1.814 53.994 52.037 0.238 0.000 0.628 501 A CB -0.899 18.230 19.000 0.215 0.000 0.814 501 A HN 0.711 nan 8.150 nan 0.000 0.444 502 H N -0.040 119.039 119.070 0.016 0.000 2.456 502 H HA -0.105 4.451 4.556 0.001 0.000 0.296 502 H C 2.158 177.467 175.328 -0.032 0.000 1.079 502 H CA 1.451 57.487 56.048 -0.021 0.000 1.322 502 H CB -0.307 29.412 29.762 -0.072 0.000 1.388 502 H HN 0.430 nan 8.280 nan 0.000 0.538 503 G N -0.628 108.163 108.800 -0.016 0.000 2.462 503 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 503 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 503 G C 0.870 175.550 174.900 -0.367 0.000 1.121 503 G CA 0.631 45.597 45.100 -0.224 0.000 0.758 503 G HN 0.456 nan 8.290 nan 0.000 0.559 504 Y N 0.051 120.293 120.300 -0.096 0.000 2.458 504 Y HA 0.502 5.052 4.550 0.001 0.000 0.256 504 Y C 1.956 177.785 175.900 -0.120 0.000 1.159 504 Y CA -0.284 57.753 58.100 -0.106 0.000 1.261 504 Y CB 0.488 38.874 38.460 -0.123 0.000 1.119 504 Y HN 0.177 nan 8.280 nan 0.000 0.524 505 A N 2.237 125.031 122.820 -0.043 0.000 3.118 505 A HA 0.498 4.819 4.320 0.001 0.000 0.256 505 A C 0.260 177.801 177.584 -0.071 0.000 1.667 505 A CA -0.283 51.721 52.037 -0.056 0.000 1.338 505 A CB -1.058 17.892 19.000 -0.084 0.000 1.127 505 A HN 0.459 nan 8.150 nan 0.000 0.634 506 R N -0.365 120.127 120.500 -0.013 0.000 2.687 506 R HA 0.520 4.861 4.340 0.001 0.000 0.265 506 R C -1.423 174.914 176.300 0.062 0.000 1.048 506 R CA -0.978 55.130 56.100 0.013 0.000 0.884 506 R CB 0.619 30.895 30.300 -0.039 0.000 1.258 506 R HN 0.108 nan 8.270 nan 0.000 0.469 507 I N 2.365 123.000 120.570 0.109 0.000 2.648 507 I HA -0.004 4.167 4.170 0.001 0.000 0.284 507 I C 1.243 177.476 176.117 0.193 0.000 1.153 507 I CA 0.280 61.663 61.300 0.138 0.000 1.426 507 I CB 0.897 38.987 38.000 0.151 0.000 1.381 507 I HN 0.824 nan 8.210 nan 0.000 0.571 508 K N 3.860 124.358 120.400 0.164 0.000 2.402 508 K HA 0.338 4.658 4.320 0.001 0.000 0.203 508 K C -0.183 176.561 176.600 0.241 0.000 1.077 508 K CA -0.166 56.206 56.287 0.141 0.000 1.051 508 K CB 0.615 33.143 32.500 0.046 0.000 0.907 508 K HN 0.558 nan 8.250 nan 0.000 0.554 509 E N 0.467 120.815 120.200 0.246 0.000 2.275 509 E HA 0.377 4.727 4.350 0.001 0.000 0.270 509 E C -0.983 175.668 176.600 0.084 0.000 0.882 509 E CA -1.069 55.457 56.400 0.210 0.000 0.758 509 E CB 2.082 31.846 29.700 0.106 0.000 1.195 509 E HN 0.334 nan 8.360 nan 0.000 0.419 510 G N 0.056 108.852 108.800 -0.007 0.000 2.476 510 G HA2 0.324 4.285 3.960 0.001 0.000 0.269 510 G HA3 0.324 4.285 3.960 0.001 0.000 0.269 510 G C 0.576 175.433 174.900 -0.071 0.000 1.195 510 G CA -0.323 44.676 45.100 -0.169 0.000 0.843 510 G HN 0.547 nan 8.290 nan 0.000 0.545 511 T N -1.188 113.317 114.554 -0.083 0.000 3.085 511 T HA 0.402 4.753 4.350 0.001 0.000 0.264 511 T C 1.110 175.768 174.700 -0.069 0.000 1.019 511 T CA 0.345 62.411 62.100 -0.057 0.000 0.910 511 T CB 0.360 69.201 68.868 -0.044 0.000 1.059 511 T HN 0.690 nan 8.240 nan 0.000 0.542 512 G N 1.675 110.426 108.800 -0.082 0.000 2.508 512 G HA2 0.481 4.442 3.960 0.001 0.000 0.278 512 G HA3 0.481 4.442 3.960 0.001 0.000 0.278 512 G C -0.297 174.535 174.900 -0.113 0.000 1.389 512 G CA -0.975 44.074 45.100 -0.086 0.000 1.050 512 G HN 0.679 nan 8.290 nan 0.000 0.522 513 E N -1.230 118.877 120.200 -0.155 0.000 2.392 513 E HA 0.127 4.478 4.350 0.001 0.000 0.264 513 E C -0.923 175.539 176.600 -0.231 0.000 1.024 513 E CA -0.463 55.722 56.400 -0.358 0.000 0.903 513 E CB 0.282 29.641 29.700 -0.569 0.000 0.963 513 E HN 0.483 nan 8.360 nan 0.000 0.432 514 Y N 1.419 121.719 120.300 -0.000 0.000 4.409 514 Y HA -0.234 4.316 4.550 0.000 0.000 0.228 514 Y C 1.280 177.187 175.900 0.012 0.000 1.108 514 Y CA 1.178 59.282 58.100 0.006 0.000 1.955 514 Y CB -2.197 36.267 38.460 0.007 0.000 1.615 514 Y HN 1.082 nan 8.280 nan 0.000 0.665 515 G N -0.637 108.208 108.800 0.076 0.000 2.147 515 G HA2 -0.301 3.659 3.960 0.001 0.000 0.244 515 G HA3 -0.301 3.659 3.960 0.001 0.000 0.244 515 G C 0.037 174.971 174.900 0.057 0.000 1.005 515 G CA 0.045 45.183 45.100 0.063 0.000 0.713 515 G HN 0.509 nan 8.290 nan 0.000 0.515 516 L N 1.761 123.006 121.223 0.036 0.000 2.371 516 L HA 0.403 4.743 4.340 0.001 0.000 0.272 516 L C -1.206 175.600 176.870 -0.108 0.000 1.124 516 L CA -2.076 52.765 54.840 0.002 0.000 0.816 516 L CB 0.934 43.011 42.059 0.031 0.000 1.129 516 L HN -0.005 nan 8.230 nan 0.000 0.448 517 P HA 0.072 nan 4.420 nan 0.000 0.271 517 P C -0.408 176.782 177.300 -0.183 0.000 1.218 517 P CA -0.403 62.480 63.100 -0.362 0.000 0.780 517 P CB 0.692 31.951 31.700 -0.736 0.000 0.901 518 T N -0.285 114.184 114.554 -0.142 0.000 2.726 518 T HA 0.137 4.487 4.350 0.001 0.000 0.294 518 T C 1.400 176.055 174.700 -0.075 0.000 1.013 518 T CA -0.291 61.758 62.100 -0.084 0.000 0.996 518 T CB 0.588 69.419 68.868 -0.061 0.000 1.016 518 T HN 0.237 nan 8.240 nan 0.000 0.529 519 R N 0.851 121.325 120.500 -0.045 0.000 2.081 519 R HA 0.030 4.370 4.340 0.001 0.000 0.235 519 R C 2.517 178.801 176.300 -0.028 0.000 1.131 519 R CA 2.058 58.140 56.100 -0.030 0.000 0.960 519 R CB -1.420 28.869 30.300 -0.018 0.000 0.856 519 R HN 0.826 nan 8.270 nan 0.000 0.436 520 A N 0.450 123.254 122.820 -0.026 0.000 1.933 520 A HA -0.143 4.177 4.320 0.001 0.000 0.218 520 A C 1.962 179.538 177.584 -0.013 0.000 1.175 520 A CA 1.653 53.681 52.037 -0.016 0.000 0.628 520 A CB -0.458 18.538 19.000 -0.007 0.000 0.814 520 A HN 0.563 nan 8.150 nan 0.000 0.444 521 E N -0.430 119.748 120.200 -0.037 0.000 2.077 521 E HA -0.176 4.175 4.350 0.001 0.000 0.193 521 E C 2.291 178.860 176.600 -0.050 0.000 0.989 521 E CA 1.113 57.479 56.400 -0.056 0.000 0.800 521 E CB -0.167 29.449 29.700 -0.140 0.000 0.746 521 E HN 0.535 nan 8.360 nan 0.000 0.452 522 R N 0.664 121.127 120.500 -0.062 0.000 2.115 522 R HA -0.101 4.239 4.340 0.001 0.000 0.230 522 R C 1.476 177.794 176.300 0.030 0.000 1.111 522 R CA 1.152 57.251 56.100 -0.001 0.000 0.976 522 R CB -0.025 30.273 30.300 -0.002 0.000 0.870 522 R HN 0.130 nan 8.270 nan 0.000 0.445 523 D N 0.638 121.044 120.400 0.009 0.000 2.277 523 D HA 0.029 4.670 4.640 0.001 0.000 0.208 523 D C 0.432 176.734 176.300 0.004 0.000 0.962 523 D CA 0.447 54.451 54.000 0.007 0.000 0.865 523 D CB -0.054 40.741 40.800 -0.008 0.000 0.939 523 D HN 0.169 nan 8.370 nan 0.000 0.510 524 A N 0.994 123.822 122.820 0.013 0.000 2.425 524 A HA 0.338 4.659 4.320 0.001 0.000 0.242 524 A C 0.494 178.102 177.584 0.040 0.000 1.077 524 A CA 0.092 52.136 52.037 0.012 0.000 0.781 524 A CB 0.496 19.548 19.000 0.086 0.000 1.020 524 A HN -0.092 nan 8.150 nan 0.000 0.494 525 R N 0.438 120.954 120.500 0.028 0.000 2.686 525 R HA 0.524 4.865 4.340 0.001 0.000 0.286 525 R C 0.498 176.850 176.300 0.087 0.000 0.969 525 R CA -0.055 56.075 56.100 0.050 0.000 0.898 525 R CB 1.592 31.914 30.300 0.036 0.000 1.183 525 R HN 0.920 nan 8.270 nan 0.000 0.456 526 G N 0.233 109.077 108.800 0.072 0.000 2.553 526 G HA2 0.419 4.380 3.960 0.001 0.000 0.278 526 G HA3 0.419 4.380 3.960 0.001 0.000 0.278 526 G C -0.809 174.147 174.900 0.093 0.000 1.349 526 G CA -0.291 44.862 45.100 0.089 0.000 1.037 526 G HN 0.246 nan 8.290 nan 0.000 0.508 527 V N 0.682 120.659 119.914 0.105 0.000 2.709 527 V HA 0.380 4.500 4.120 0.001 0.000 0.308 527 V C -0.322 175.856 176.094 0.139 0.000 1.062 527 V CA -0.755 61.620 62.300 0.125 0.000 0.901 527 V CB 1.911 33.814 31.823 0.134 0.000 1.003 527 V HN 0.587 nan 8.190 nan 0.000 0.425 528 M N 5.445 125.146 119.600 0.169 0.000 2.113 528 M HA 0.541 5.021 4.480 0.001 0.000 0.352 528 M C -0.763 175.714 176.300 0.295 0.000 1.170 528 M CA -0.056 55.376 55.300 0.221 0.000 1.053 528 M CB 1.018 33.732 32.600 0.191 0.000 1.601 528 M HN 0.428 nan 8.290 nan 0.000 0.459 529 L N 3.362 124.792 121.223 0.344 0.000 2.330 529 L HA 0.586 4.926 4.340 0.001 0.000 0.271 529 L C 0.134 177.258 176.870 0.423 0.000 1.013 529 L CA -0.890 54.157 54.840 0.345 0.000 0.816 529 L CB 1.776 44.011 42.059 0.293 0.000 1.287 529 L HN 0.607 nan 8.230 nan 0.000 0.435 530 R N 1.276 122.001 120.500 0.375 0.000 2.338 530 R HA 0.600 4.941 4.340 0.001 0.000 0.317 530 R C -1.208 175.250 176.300 0.265 0.000 0.968 530 R CA -0.665 55.637 56.100 0.337 0.000 0.849 530 R CB 2.047 32.600 30.300 0.421 0.000 1.128 530 R HN 0.272 nan 8.270 nan 0.000 0.448 531 V N 4.250 124.174 119.914 0.017 0.000 2.459 531 V HA 0.392 4.513 4.120 0.001 0.000 0.295 531 V C -0.889 175.088 176.094 -0.195 0.000 1.029 531 V CA -0.736 61.565 62.300 0.002 0.000 0.874 531 V CB 1.099 32.904 31.823 -0.029 0.000 0.985 531 V HN 0.620 nan 8.190 nan 0.000 0.438 532 Y N 4.667 124.976 120.300 0.015 0.000 2.446 532 Y HA 0.737 5.287 4.550 0.001 0.000 0.345 532 Y C 0.270 176.230 175.900 0.099 0.000 0.984 532 Y CA -0.876 57.253 58.100 0.048 0.000 1.058 532 Y CB 2.052 40.544 38.460 0.054 0.000 1.220 532 Y HN 0.642 nan 8.280 nan 0.000 0.455 533 I N 0.099 120.795 120.570 0.209 0.000 2.846 533 I HA 0.742 4.913 4.170 0.001 0.000 0.307 533 I C -3.023 173.177 176.117 0.140 0.000 1.053 533 I CA -3.170 58.229 61.300 0.166 0.000 1.050 533 I CB 2.322 40.294 38.000 -0.047 0.000 1.239 533 I HN 0.245 nan 8.210 nan 0.000 0.439 534 P HA 0.134 nan 4.420 nan 0.000 0.268 534 P C 0.120 177.309 177.300 -0.186 0.000 1.205 534 P CA -0.309 62.634 63.100 -0.261 0.000 0.771 534 P CB 0.611 32.160 31.700 -0.250 0.000 0.858 535 R N 2.945 123.326 120.500 -0.199 0.000 2.127 535 R HA -0.168 4.173 4.340 0.001 0.000 0.238 535 R C 1.671 177.880 176.300 -0.151 0.000 1.134 535 R CA 1.869 57.872 56.100 -0.161 0.000 0.975 535 R CB -1.482 28.739 30.300 -0.133 0.000 0.865 535 R HN 0.387 nan 8.270 nan 0.000 0.447 536 A N 1.144 123.877 122.820 -0.144 0.000 2.019 536 A HA -0.082 4.238 4.320 0.001 0.000 0.219 536 A C 2.105 179.623 177.584 -0.109 0.000 1.164 536 A CA 1.613 53.579 52.037 -0.118 0.000 0.644 536 A CB -0.431 18.500 19.000 -0.114 0.000 0.805 536 A HN 0.442 nan 8.150 nan 0.000 0.449 537 S N -0.211 115.421 115.700 -0.114 0.000 2.507 537 S HA 0.008 4.478 4.470 0.001 0.000 0.235 537 S C 1.524 176.073 174.600 -0.085 0.000 0.988 537 S CA 0.729 58.885 58.200 -0.073 0.000 0.944 537 S CB -0.381 62.797 63.200 -0.037 0.000 0.762 537 S HN 0.565 nan 8.310 nan 0.000 0.526 538 L N 1.243 122.367 121.223 -0.165 0.000 2.265 538 L HA -0.103 4.237 4.340 0.001 0.000 0.215 538 L C 2.493 179.291 176.870 -0.121 0.000 1.117 538 L CA 1.007 55.737 54.840 -0.184 0.000 0.782 538 L CB -0.424 41.499 42.059 -0.227 0.000 0.914 538 L HN 0.358 nan 8.230 nan 0.000 0.441 539 E N 0.813 120.944 120.200 -0.115 0.000 2.267 539 E HA -0.182 4.168 4.350 0.001 0.000 0.197 539 E C 1.111 177.578 176.600 -0.221 0.000 0.998 539 E CA 0.871 57.199 56.400 -0.121 0.000 0.830 539 E CB 0.258 29.914 29.700 -0.073 0.000 0.751 539 E HN 0.421 nan 8.360 nan 0.000 0.491 540 R N -0.502 119.848 120.500 -0.250 0.000 2.748 540 R HA 0.167 4.508 4.340 0.001 0.000 0.395 540 R C -1.044 174.892 176.300 -0.606 0.000 1.128 540 R CA -0.327 55.477 56.100 -0.495 0.000 1.042 540 R CB 0.363 30.610 30.300 -0.089 0.000 1.392 540 R HN -0.030 nan 8.270 nan 0.000 0.582 541 F N 1.271 120.784 119.950 -0.729 0.000 2.359 541 F HA 0.366 4.893 4.527 0.001 0.000 0.370 541 F C -0.750 174.805 175.800 -0.408 0.000 1.077 541 F CA -0.956 56.790 58.000 -0.424 0.000 1.136 541 F CB 0.422 39.277 39.000 -0.241 0.000 1.387 541 F HN -0.024 nan 8.300 nan 0.000 0.468 542 Y N 3.121 123.151 120.300 -0.450 0.000 2.432 542 Y HA 0.678 5.228 4.550 0.001 0.000 0.322 542 Y C 0.252 175.760 175.900 -0.654 0.000 1.246 542 Y CA -0.899 56.801 58.100 -0.665 0.000 1.268 542 Y CB 1.212 38.787 38.460 -1.474 0.000 1.276 542 Y HN 0.380 nan 8.280 nan 0.000 0.499 543 R N 0.024 120.382 120.500 -0.237 0.000 2.668 543 R HA 0.582 4.923 4.340 0.001 0.000 0.272 543 R C -1.536 174.841 176.300 0.130 0.000 1.019 543 R CA -0.523 55.486 56.100 -0.152 0.000 0.894 543 R CB 2.142 32.193 30.300 -0.415 0.000 1.228 543 R HN 0.787 nan 8.270 nan 0.000 0.460 544 T N 0.544 115.226 114.554 0.212 0.000 2.907 544 T HA 0.323 4.674 4.350 0.001 0.000 0.292 544 T C 0.032 174.739 174.700 0.011 0.000 1.043 544 T CA -0.712 61.470 62.100 0.138 0.000 1.003 544 T CB 1.373 70.353 68.868 0.187 0.000 1.084 544 T HN 0.624 nan 8.240 nan 0.000 0.483 545 N N 1.524 120.202 118.700 -0.037 0.000 2.412 545 N HA 0.070 4.810 4.740 0.001 0.000 0.184 545 N C 0.217 175.696 175.510 -0.052 0.000 1.101 545 N CA 0.290 53.313 53.050 -0.043 0.000 0.881 545 N CB 0.179 38.641 38.487 -0.041 0.000 0.969 545 N HN 0.561 nan 8.380 nan 0.000 0.459 546 T N 2.922 117.433 114.554 -0.072 0.000 2.884 546 T HA 0.200 4.550 4.350 0.001 0.000 0.298 546 T C -2.458 172.215 174.700 -0.046 0.000 0.998 546 T CA -1.049 61.011 62.100 -0.068 0.000 1.124 546 T CB 1.327 70.137 68.868 -0.097 0.000 0.931 546 T HN -0.018 nan 8.240 nan 0.000 0.531 547 P HA 0.019 nan 4.420 nan 0.000 0.262 547 P C 0.749 178.009 177.300 -0.066 0.000 1.182 547 P CA -0.258 62.811 63.100 -0.052 0.000 0.761 547 P CB 0.381 32.050 31.700 -0.053 0.000 0.795 548 L N 4.424 125.597 121.223 -0.084 0.000 2.079 548 L HA -0.208 4.133 4.340 0.001 0.000 0.210 548 L C 2.162 178.901 176.870 -0.218 0.000 1.081 548 L CA 1.902 56.679 54.840 -0.106 0.000 0.752 548 L CB -1.083 40.908 42.059 -0.113 0.000 0.896 548 L HN 0.450 nan 8.230 nan 0.000 0.433 549 E N -1.114 118.890 120.200 -0.327 0.000 2.265 549 E HA -0.218 4.132 4.350 0.001 0.000 0.196 549 E C 1.087 177.640 176.600 -0.078 0.000 0.996 549 E CA 1.493 57.668 56.400 -0.374 0.000 0.832 549 E CB -0.844 28.672 29.700 -0.306 0.000 0.756 549 E HN 0.639 nan 8.360 nan 0.000 0.491 550 N N 0.324 119.001 118.700 -0.039 0.000 2.230 550 N HA 0.239 4.980 4.740 0.001 0.000 0.202 550 N C 0.716 176.246 175.510 0.033 0.000 1.119 550 N CA 0.492 53.547 53.050 0.008 0.000 0.851 550 N CB 0.950 39.426 38.487 -0.018 0.000 0.990 550 N HN 0.221 nan 8.380 nan 0.000 0.497 551 A N 0.113 122.971 122.820 0.064 0.000 2.535 551 A HA 0.121 4.441 4.320 0.001 0.000 0.273 551 A C 1.563 179.178 177.584 0.052 0.000 1.267 551 A CA -0.315 51.748 52.037 0.043 0.000 0.940 551 A CB -0.095 18.902 19.000 -0.005 0.000 1.101 551 A HN 0.247 nan 8.150 nan 0.000 0.521 552 E N 0.798 121.069 120.200 0.118 0.000 2.097 552 E HA -0.246 4.105 4.350 0.001 0.000 0.196 552 E C 1.555 178.102 176.600 -0.089 0.000 1.000 552 E CA 1.716 58.115 56.400 -0.001 0.000 0.804 552 E CB -0.037 29.683 29.700 0.033 0.000 0.740 552 E HN 0.750 nan 8.360 nan 0.000 0.454 553 E N -0.807 119.373 120.200 -0.033 0.000 2.047 553 E HA -0.232 4.118 4.350 0.001 0.000 0.191 553 E C 2.074 178.636 176.600 -0.064 0.000 0.987 553 E CA 1.272 57.643 56.400 -0.047 0.000 0.799 553 E CB -0.237 29.457 29.700 -0.011 0.000 0.752 553 E HN 0.398 nan 8.360 nan 0.000 0.449 554 H N 0.932 119.926 119.070 -0.127 0.000 2.319 554 H HA -0.090 4.467 4.556 0.001 0.000 0.299 554 H C 1.974 177.161 175.328 -0.235 0.000 1.092 554 H CA 1.770 57.734 56.048 -0.140 0.000 1.302 554 H CB -0.180 29.515 29.762 -0.112 0.000 1.373 554 H HN 0.060 nan 8.280 nan 0.000 0.497 555 I N -0.284 120.026 120.570 -0.432 0.000 2.226 555 I HA -0.274 3.896 4.170 0.001 0.000 0.245 555 I C 2.214 178.041 176.117 -0.482 0.000 1.100 555 I CA 1.708 62.563 61.300 -0.742 0.000 1.374 555 I CB -0.353 37.153 38.000 -0.823 0.000 1.057 555 I HN 0.356 nan 8.210 nan 0.000 0.413 556 T N -0.454 113.881 114.554 -0.365 0.000 2.746 556 T HA -0.253 4.097 4.350 0.001 0.000 0.267 556 T C 1.828 176.360 174.700 -0.279 0.000 1.039 556 T CA 1.371 63.284 62.100 -0.312 0.000 1.142 556 T CB -0.215 68.522 68.868 -0.218 0.000 0.866 556 T HN 0.250 nan 8.240 nan 0.000 0.444 557 Q N 0.583 120.230 119.800 -0.255 0.000 2.079 557 Q HA -0.036 4.304 4.340 0.001 0.000 0.200 557 Q C 2.219 178.067 176.000 -0.253 0.000 0.974 557 Q CA 1.199 56.876 55.803 -0.209 0.000 0.840 557 Q CB -0.473 28.163 28.738 -0.170 0.000 0.898 557 Q HN 0.343 nan 8.270 nan 0.000 0.430 558 V N 1.099 120.793 119.914 -0.368 0.000 2.453 558 V HA -0.194 3.927 4.120 0.001 0.000 0.247 558 V C 2.110 177.980 176.094 -0.373 0.000 1.048 558 V CA 1.783 63.852 62.300 -0.384 0.000 1.049 558 V CB -0.673 30.869 31.823 -0.468 0.000 0.672 558 V HN 0.632 nan 8.190 nan 0.000 0.457 559 I N -1.542 118.807 120.570 -0.369 0.000 3.226 559 I HA 0.344 4.515 4.170 0.001 0.000 0.277 559 I C 1.520 177.480 176.117 -0.261 0.000 1.243 559 I CA 1.055 62.158 61.300 -0.329 0.000 1.459 559 I CB -0.363 37.395 38.000 -0.402 0.000 1.093 559 I HN 0.400 nan 8.210 nan 0.000 0.453 560 G N 2.405 111.060 108.800 -0.241 0.000 2.143 560 G HA2 -0.295 3.665 3.960 0.001 0.000 0.248 560 G HA3 -0.295 3.665 3.960 0.001 0.000 0.248 560 G C 0.052 174.940 174.900 -0.021 0.000 0.991 560 G CA 0.763 45.801 45.100 -0.103 0.000 0.689 560 G HN 1.056 nan 8.290 nan 0.000 0.522 561 H N -2.438 116.594 119.070 -0.065 0.000 2.932 561 H HA 0.762 5.318 4.556 0.001 0.000 0.307 561 H C 0.084 175.360 175.328 -0.086 0.000 1.391 561 H CA -0.264 55.749 56.048 -0.060 0.000 1.130 561 H CB 0.240 29.979 29.762 -0.039 0.000 1.836 561 H HN 0.650 nan 8.280 nan 0.000 0.522 562 S N 0.529 116.296 115.700 0.111 0.000 2.603 562 S HA 0.335 4.805 4.470 0.001 0.000 0.268 562 S C 0.210 174.845 174.600 0.059 0.000 1.317 562 S CA -0.995 57.208 58.200 0.004 0.000 1.012 562 S CB 0.396 63.593 63.200 -0.006 0.000 0.926 562 S HN 0.579 nan 8.310 nan 0.000 0.539 563 L N 2.325 123.475 121.223 -0.122 0.000 2.483 563 L HA 0.291 4.631 4.340 0.001 0.000 0.275 563 L C -1.484 175.344 176.870 -0.071 0.000 1.220 563 L CA -1.475 53.265 54.840 -0.166 0.000 0.833 563 L CB -0.144 41.649 42.059 -0.443 0.000 1.102 563 L HN 0.611 nan 8.230 nan 0.000 0.490 564 P HA 0.203 nan 4.420 nan 0.000 0.278 564 P C -0.796 176.548 177.300 0.072 0.000 1.266 564 P CA -0.698 62.380 63.100 -0.038 0.000 0.807 564 P CB 0.766 32.483 31.700 0.028 0.000 1.094 565 L N 0.906 122.154 121.223 0.042 0.000 2.490 565 L HA 0.075 4.415 4.340 0.001 0.000 0.274 565 L C 1.921 178.875 176.870 0.140 0.000 1.201 565 L CA 0.222 55.135 54.840 0.121 0.000 0.869 565 L CB -0.155 41.936 42.059 0.052 0.000 1.123 565 L HN 0.425 nan 8.230 nan 0.000 0.484 566 R N 1.762 122.376 120.500 0.190 0.000 1.634 566 R HA 0.137 4.477 4.340 0.001 0.000 0.119 566 R C 0.474 176.856 176.300 0.137 0.000 1.930 566 R CA -0.617 55.554 56.100 0.118 0.000 1.862 566 R CB -0.155 30.154 30.300 0.014 0.000 1.272 566 R HN 0.458 nan 8.270 nan 0.000 0.535 567 N N 1.958 120.743 118.700 0.141 0.000 3.298 567 N HA 0.065 4.806 4.740 0.001 0.000 0.292 567 N C -1.543 174.056 175.510 0.148 0.000 1.271 567 N CA 0.311 53.448 53.050 0.144 0.000 1.184 567 N CB 0.005 38.568 38.487 0.127 0.000 1.452 567 N HN 0.298 nan 8.380 nan 0.000 0.534 568 E N -0.401 119.886 120.200 0.146 0.000 2.407 568 E HA 0.736 5.086 4.350 0.001 0.000 0.279 568 E C -1.451 175.186 176.600 0.063 0.000 1.012 568 E CA -0.934 55.559 56.400 0.155 0.000 0.800 568 E CB 1.439 31.309 29.700 0.282 0.000 1.276 568 E HN 0.255 nan 8.360 nan 0.000 0.452 569 A N 1.148 123.934 122.820 -0.057 0.000 2.454 569 A HA 0.861 5.182 4.320 0.001 0.000 0.302 569 A C -1.763 175.668 177.584 -0.254 0.000 1.079 569 A CA -0.524 51.350 52.037 -0.271 0.000 0.731 569 A CB 0.925 19.481 19.000 -0.739 0.000 1.299 569 A HN 0.450 nan 8.150 nan 0.000 0.413 570 F N 0.364 120.170 119.950 -0.240 0.000 2.556 570 F HA 0.605 5.133 4.527 0.001 0.000 0.314 570 F C 0.196 175.877 175.800 -0.199 0.000 1.106 570 F CA 0.113 58.033 58.000 -0.133 0.000 0.911 570 F CB 2.871 41.861 39.000 -0.016 0.000 1.190 570 F HN 0.549 nan 8.300 nan 0.000 0.448 571 T N 2.334 116.889 114.554 0.001 0.000 2.885 571 T HA 0.844 5.194 4.350 0.001 0.000 0.285 571 T C -0.346 174.360 174.700 0.010 0.000 1.019 571 T CA -0.745 61.300 62.100 -0.091 0.000 1.010 571 T CB 1.757 70.406 68.868 -0.366 0.000 1.022 571 T HN 0.916 nan 8.240 nan 0.000 0.466 572 G N 2.031 110.822 108.800 -0.015 0.000 2.506 572 G HA2 0.591 4.551 3.960 0.001 0.000 0.292 572 G HA3 0.591 4.551 3.960 0.001 0.000 0.292 572 G C -3.424 171.462 174.900 -0.023 0.000 1.425 572 G CA -1.087 44.005 45.100 -0.014 0.000 0.788 572 G HN 0.437 nan 8.290 nan 0.000 0.490 573 P HA 0.166 nan 4.420 nan 0.000 0.265 573 P C 0.441 177.729 177.300 -0.020 0.000 1.193 573 P CA 0.001 63.089 63.100 -0.020 0.000 0.765 573 P CB 0.983 32.667 31.700 -0.027 0.000 0.823 574 E N 1.732 121.932 120.200 -0.001 0.000 2.274 574 E HA -0.052 4.299 4.350 0.001 0.000 0.194 574 E C 0.180 176.762 176.600 -0.029 0.000 0.996 574 E CA 0.715 57.114 56.400 -0.002 0.000 0.840 574 E CB -0.286 29.442 29.700 0.047 0.000 0.772 574 E HN 0.386 nan 8.360 nan 0.000 0.491 575 S N -1.377 114.307 115.700 -0.026 0.000 2.588 575 S HA 0.738 5.209 4.470 0.001 0.000 0.269 575 S C -0.537 174.045 174.600 -0.029 0.000 1.157 575 S CA -0.861 57.319 58.200 -0.034 0.000 0.824 575 S CB 0.994 64.178 63.200 -0.027 0.000 1.126 575 S HN 0.437 nan 8.310 nan 0.000 0.464 576 A N 0.239 123.041 122.820 -0.030 0.000 2.520 576 A HA 0.557 4.878 4.320 0.001 0.000 0.245 576 A C 1.571 179.141 177.584 -0.024 0.000 1.072 576 A CA 0.488 52.508 52.037 -0.027 0.000 0.761 576 A CB -1.412 17.573 19.000 -0.026 0.000 1.004 576 A HN 2.655 nan 8.150 nan 0.000 0.499 577 G N 1.605 110.391 108.800 -0.024 0.000 2.205 577 G HA2 -0.043 3.917 3.960 0.001 0.000 0.261 577 G HA3 -0.043 3.917 3.960 0.001 0.000 0.261 577 G C 0.901 175.786 174.900 -0.025 0.000 0.980 577 G CA 0.671 45.757 45.100 -0.024 0.000 0.632 577 G HN 1.901 nan 8.290 nan 0.000 0.533 578 G N -0.614 108.173 108.800 -0.022 0.000 2.547 578 G HA2 0.556 4.517 3.960 0.001 0.000 0.291 578 G HA3 0.556 4.517 3.960 0.001 0.000 0.291 578 G C 0.098 174.986 174.900 -0.019 0.000 1.211 578 G CA -0.315 44.775 45.100 -0.017 0.000 0.950 578 G HN 0.254 nan 8.290 nan 0.000 0.504 579 E N 0.111 120.304 120.200 -0.011 0.000 2.409 579 E HA 0.077 4.428 4.350 0.001 0.000 0.257 579 E C -0.346 176.272 176.600 0.031 0.000 1.150 579 E CA -0.148 56.249 56.400 -0.004 0.000 0.942 579 E CB 0.636 30.351 29.700 0.025 0.000 0.979 579 E HN 0.327 nan 8.360 nan 0.000 0.447 580 D N 1.265 121.691 120.400 0.042 0.000 2.362 580 D HA 0.075 4.716 4.640 0.001 0.000 0.242 580 D C 0.260 176.610 176.300 0.083 0.000 1.132 580 D CA 0.286 54.309 54.000 0.039 0.000 0.907 580 D CB 0.571 41.385 40.800 0.024 0.000 1.195 580 D HN 0.333 nan 8.370 nan 0.000 0.429 581 E N -1.008 119.228 120.200 0.061 0.000 2.343 581 E HA 0.637 4.987 4.350 0.001 0.000 0.270 581 E C -1.222 175.388 176.600 0.017 0.000 0.895 581 E CA -0.934 55.517 56.400 0.086 0.000 0.767 581 E CB 1.535 31.318 29.700 0.139 0.000 1.248 581 E HN 0.085 nan 8.360 nan 0.000 0.440 582 T N 1.373 115.920 114.554 -0.011 0.000 2.812 582 T HA 0.350 4.700 4.350 0.001 0.000 0.282 582 T C -0.696 173.825 174.700 -0.298 0.000 0.990 582 T CA -0.651 61.379 62.100 -0.117 0.000 0.960 582 T CB 1.339 70.184 68.868 -0.039 0.000 0.948 582 T HN 0.352 nan 8.240 nan 0.000 0.438 583 V N 5.105 124.773 119.914 -0.409 0.000 2.350 583 V HA 0.427 4.548 4.120 0.001 0.000 0.276 583 V C 0.043 175.909 176.094 -0.381 0.000 1.028 583 V CA -0.757 61.159 62.300 -0.639 0.000 0.860 583 V CB 0.684 32.153 31.823 -0.589 0.000 0.990 583 V HN 0.796 nan 8.190 nan 0.000 0.453 584 I N 4.505 124.851 120.570 -0.373 0.000 2.304 584 I HA 0.408 4.578 4.170 0.001 0.000 0.291 584 I C 1.273 177.197 176.117 -0.322 0.000 1.018 584 I CA -0.129 61.023 61.300 -0.247 0.000 1.260 584 I CB 1.128 39.050 38.000 -0.131 0.000 1.390 584 I HN 0.713 nan 8.210 nan 0.000 0.475 585 G N 4.633 113.328 108.800 -0.176 0.000 2.484 585 G HA2 -0.062 3.899 3.960 0.001 0.000 0.235 585 G HA3 -0.062 3.899 3.960 0.001 0.000 0.235 585 G C 0.333 175.166 174.900 -0.112 0.000 1.282 585 G CA -0.237 44.778 45.100 -0.141 0.000 0.857 585 G HN 0.831 nan 8.290 nan 0.000 0.571 586 W N -0.172 121.159 121.300 0.052 0.000 2.363 586 W HA -0.052 4.608 4.660 0.001 0.000 0.296 586 W C 2.038 178.575 176.519 0.029 0.000 1.212 586 W CA 0.700 58.066 57.345 0.034 0.000 1.260 586 W CB 0.203 29.677 29.460 0.024 0.000 1.131 586 W HN 0.461 nan 8.180 nan 0.000 0.530 587 D N -0.408 120.144 120.400 0.254 0.000 2.218 587 D HA -0.185 4.456 4.640 0.001 0.000 0.204 587 D C 1.940 178.385 176.300 0.242 0.000 0.976 587 D CA 1.374 55.493 54.000 0.199 0.000 0.853 587 D CB -0.462 40.436 40.800 0.164 0.000 0.939 587 D HN 0.256 nan 8.370 nan 0.000 0.481 588 M N 0.137 119.867 119.600 0.216 0.000 2.248 588 M HA 0.017 4.497 4.480 0.001 0.000 0.265 588 M C 1.975 178.409 176.300 0.223 0.000 1.079 588 M CA 0.997 56.450 55.300 0.255 0.000 1.150 588 M CB 0.217 32.920 32.600 0.172 0.000 1.366 588 M HN -0.046 nan 8.290 nan 0.000 0.433 589 A N 1.176 124.080 122.820 0.139 0.000 2.019 589 A HA -0.105 4.215 4.320 0.001 0.000 0.219 589 A C 1.931 179.596 177.584 0.135 0.000 1.164 589 A CA 1.485 53.592 52.037 0.116 0.000 0.644 589 A CB -1.247 17.764 19.000 0.019 0.000 0.805 589 A HN 0.806 nan 8.150 nan 0.000 0.449 590 I N -3.926 116.684 120.570 0.068 0.000 3.176 590 I HA -0.107 4.064 4.170 0.001 0.000 0.275 590 I C 1.394 177.365 176.117 -0.243 0.000 1.298 590 I CA 1.348 62.594 61.300 -0.090 0.000 1.445 590 I CB -0.666 37.228 38.000 -0.176 0.000 1.075 590 I HN 0.325 nan 8.210 nan 0.000 0.482 591 H N 1.197 120.342 119.070 0.124 0.000 2.551 591 H HA 0.535 5.091 4.556 0.001 0.000 0.271 591 H C 1.159 176.591 175.328 0.173 0.000 0.984 591 H CA 0.149 56.272 56.048 0.125 0.000 1.164 591 H CB 0.269 30.087 29.762 0.093 0.000 1.437 591 H HN 0.462 nan 8.280 nan 0.000 0.550 592 A N 0.873 123.824 122.820 0.218 0.000 2.257 592 A HA 0.537 4.857 4.320 0.001 0.000 0.289 592 A C -0.347 177.320 177.584 0.138 0.000 1.095 592 A CA -0.409 51.751 52.037 0.205 0.000 0.836 592 A CB 0.711 19.799 19.000 0.145 0.000 1.111 592 A HN 0.109 nan 8.150 nan 0.000 0.497 593 V N 0.072 120.043 119.914 0.094 0.000 2.656 593 V HA 0.658 4.779 4.120 0.001 0.000 0.307 593 V C 0.185 176.336 176.094 0.096 0.000 1.051 593 V CA -0.203 62.089 62.300 -0.013 0.000 0.893 593 V CB 1.522 33.154 31.823 -0.319 0.000 0.999 593 V HN 1.234 nan 8.190 nan 0.000 0.426 594 A N 6.232 129.097 122.820 0.075 0.000 2.318 594 A HA 0.944 5.264 4.320 0.001 0.000 0.317 594 A C -0.656 176.988 177.584 0.101 0.000 1.159 594 A CA -0.533 51.583 52.037 0.131 0.000 0.799 594 A CB 0.865 19.926 19.000 0.101 0.000 1.194 594 A HN 1.019 nan 8.150 nan 0.000 0.479 595 I N -0.227 120.450 120.570 0.178 0.000 2.689 595 I HA 0.697 4.867 4.170 0.001 0.000 0.299 595 I C -2.999 173.219 176.117 0.168 0.000 1.059 595 I CA -3.072 58.297 61.300 0.114 0.000 1.055 595 I CB 2.459 40.540 38.000 0.135 0.000 1.243 595 I HN 0.225 nan 8.210 nan 0.000 0.425 596 P HA 0.074 nan 4.420 nan 0.000 0.268 596 P C -0.294 177.256 177.300 0.417 0.000 1.205 596 P CA 0.111 63.271 63.100 0.100 0.000 0.771 596 P CB 0.883 32.448 31.700 -0.225 0.000 0.858 597 S N 1.221 117.177 115.700 0.426 0.000 2.624 597 S HA 0.167 4.637 4.470 0.001 0.000 0.263 597 S C 1.311 176.194 174.600 0.472 0.000 1.287 597 S CA 0.204 58.691 58.200 0.478 0.000 0.990 597 S CB -0.064 63.424 63.200 0.479 0.000 0.950 597 S HN 0.589 nan 8.310 nan 0.000 0.561 598 T N 0.616 115.389 114.554 0.366 0.000 3.107 598 T HA 0.308 4.658 4.350 0.001 0.000 0.249 598 T C 0.594 175.404 174.700 0.183 0.000 1.096 598 T CA -0.059 62.205 62.100 0.273 0.000 1.012 598 T CB -0.649 68.327 68.868 0.180 0.000 0.977 598 T HN 0.490 nan 8.240 nan 0.000 0.527 599 I N 3.229 123.894 120.570 0.158 0.000 2.517 599 I HA 0.255 4.425 4.170 0.001 0.000 0.285 599 I C -2.190 173.994 176.117 0.111 0.000 1.106 599 I CA -2.434 58.910 61.300 0.073 0.000 1.402 599 I CB 0.492 38.474 38.000 -0.029 0.000 1.399 599 I HN -0.011 nan 8.210 nan 0.000 0.535 600 P HA 0.050 nan 4.420 nan 0.000 0.267 600 P C 0.307 177.718 177.300 0.185 0.000 1.200 600 P CA -0.108 63.068 63.100 0.127 0.000 0.772 600 P CB 0.544 32.305 31.700 0.102 0.000 0.855 601 G N 1.336 110.221 108.800 0.141 0.000 2.588 601 G HA2 0.115 4.075 3.960 0.001 0.000 0.278 601 G HA3 0.115 4.075 3.960 0.001 0.000 0.278 601 G C 0.053 174.953 174.900 -0.000 0.000 1.307 601 G CA -0.160 44.988 45.100 0.081 0.000 1.016 601 G HN 0.469 nan 8.290 nan 0.000 0.503 602 N N -1.295 117.259 118.700 -0.242 0.000 2.681 602 N HA 0.712 5.453 4.740 0.001 0.000 0.311 602 N C -0.290 175.171 175.510 -0.082 0.000 1.303 602 N CA 0.130 53.003 53.050 -0.295 0.000 0.926 602 N CB 1.678 39.793 38.487 -0.620 0.000 1.136 602 N HN 0.756 nan 8.380 nan 0.000 0.592 603 A N -1.007 121.782 122.820 -0.051 0.000 2.593 603 A HA 0.313 4.633 4.320 0.001 0.000 0.290 603 A C -0.073 177.538 177.584 0.045 0.000 1.126 603 A CA -0.570 51.486 52.037 0.032 0.000 0.695 603 A CB 0.046 19.078 19.000 0.052 0.000 1.290 603 A HN 0.690 nan 8.150 nan 0.000 0.414 604 Y N 0.520 120.815 120.300 -0.009 0.000 2.114 604 Y HA -0.125 4.425 4.550 0.001 0.000 0.282 604 Y C 0.815 176.708 175.900 -0.012 0.000 1.165 604 Y CA 2.507 60.602 58.100 -0.008 0.000 1.148 604 Y CB 0.229 38.692 38.460 0.005 0.000 0.972 604 Y HN 0.597 nan 8.280 nan 0.000 0.504 605 E N 2.628 122.863 120.200 0.058 0.000 2.105 605 E HA 0.055 4.406 4.350 0.001 0.000 0.285 605 E C -0.562 176.021 176.600 -0.027 0.000 1.055 605 E CA -0.178 56.208 56.400 -0.023 0.000 0.843 605 E CB 0.582 30.318 29.700 0.060 0.000 1.067 605 E HN 0.493 nan 8.360 nan 0.000 0.398 606 E N 2.932 123.090 120.200 -0.070 0.000 2.392 606 E HA 0.174 4.524 4.350 0.001 0.000 0.264 606 E C -0.157 176.445 176.600 0.002 0.000 1.024 606 E CA 0.217 56.588 56.400 -0.049 0.000 0.903 606 E CB 0.844 30.498 29.700 -0.077 0.000 0.963 606 E HN 0.286 nan 8.360 nan 0.000 0.432 607 L N 1.279 122.530 121.223 0.046 0.000 2.354 607 L HA 0.540 4.880 4.340 0.001 0.000 0.269 607 L C -0.060 176.897 176.870 0.146 0.000 1.005 607 L CA -1.149 53.741 54.840 0.083 0.000 0.819 607 L CB 1.786 43.904 42.059 0.098 0.000 1.311 607 L HN 0.546 nan 8.230 nan 0.000 0.423 608 A N 2.220 125.080 122.820 0.065 0.000 2.407 608 A HA 0.365 4.685 4.320 0.001 0.000 0.248 608 A C -0.198 177.326 177.584 -0.100 0.000 1.082 608 A CA -0.218 51.822 52.037 0.005 0.000 0.785 608 A CB 0.330 19.316 19.000 -0.022 0.000 1.020 608 A HN 0.709 nan 8.150 nan 0.000 0.489 609 I N 0.750 121.114 120.570 -0.343 0.000 2.836 609 I HA 0.013 4.183 4.170 0.001 0.000 0.285 609 I C 0.074 176.020 176.117 -0.285 0.000 1.174 609 I CA -0.060 60.849 61.300 -0.651 0.000 1.405 609 I CB 0.565 38.120 38.000 -0.743 0.000 1.385 609 I HN 0.694 nan 8.210 nan 0.000 0.594 610 D N 6.727 126.991 120.400 -0.226 0.000 2.402 610 D HA 0.015 4.656 4.640 0.001 0.000 0.235 610 D C 0.860 177.085 176.300 -0.124 0.000 1.226 610 D CA 0.011 53.938 54.000 -0.122 0.000 0.918 610 D CB 0.721 41.480 40.800 -0.069 0.000 1.043 610 D HN 0.431 nan 8.370 nan 0.000 0.506 611 E N 2.757 122.893 120.200 -0.107 0.000 2.153 611 E HA -0.200 4.151 4.350 0.001 0.000 0.194 611 E C 1.382 177.934 176.600 -0.080 0.000 0.988 611 E CA 0.572 56.915 56.400 -0.096 0.000 0.811 611 E CB 0.120 29.778 29.700 -0.070 0.000 0.746 611 E HN 0.739 nan 8.360 nan 0.000 0.466 612 E N 0.734 120.892 120.200 -0.070 0.000 2.085 612 E HA -0.172 4.179 4.350 0.001 0.000 0.194 612 E C 1.943 178.494 176.600 -0.082 0.000 0.994 612 E CA 1.131 57.489 56.400 -0.069 0.000 0.801 612 E CB 0.012 29.679 29.700 -0.056 0.000 0.743 612 E HN 0.184 nan 8.360 nan 0.000 0.453 613 A N 0.304 123.080 122.820 -0.074 0.000 1.929 613 A HA -0.082 4.238 4.320 0.001 0.000 0.216 613 A C 2.368 179.907 177.584 -0.075 0.000 1.176 613 A CA 1.129 53.127 52.037 -0.066 0.000 0.628 613 A CB -0.475 18.506 19.000 -0.031 0.000 0.816 613 A HN 0.215 nan 8.150 nan 0.000 0.444 614 V N 0.070 119.927 119.914 -0.094 0.000 2.287 614 V HA -0.294 3.827 4.120 0.001 0.000 0.248 614 V C 3.063 179.116 176.094 -0.069 0.000 1.053 614 V CA 2.068 64.312 62.300 -0.094 0.000 1.027 614 V CB -1.303 30.441 31.823 -0.131 0.000 0.646 614 V HN 0.606 nan 8.190 nan 0.000 0.447 615 A N -0.364 122.407 122.820 -0.082 0.000 1.902 615 A HA -0.274 4.046 4.320 0.001 0.000 0.217 615 A C 2.346 179.848 177.584 -0.136 0.000 1.181 615 A CA 2.191 54.177 52.037 -0.085 0.000 0.623 615 A CB -0.523 18.431 19.000 -0.077 0.000 0.818 615 A HN 0.526 nan 8.150 nan 0.000 0.443 616 K N -0.259 120.026 120.400 -0.191 0.000 2.147 616 K HA -0.140 4.180 4.320 0.001 0.000 0.205 616 K C 1.509 177.842 176.600 -0.445 0.000 1.049 616 K CA 1.575 57.645 56.287 -0.361 0.000 0.936 616 K CB -0.105 32.143 32.500 -0.420 0.000 0.722 616 K HN 0.613 nan 8.250 nan 0.000 0.446 617 E N -0.036 120.046 120.200 -0.197 0.000 2.489 617 E HA -0.105 4.245 4.350 0.001 0.000 0.193 617 E C 1.661 178.228 176.600 -0.055 0.000 1.057 617 E CA -0.079 56.297 56.400 -0.040 0.000 0.866 617 E CB 0.337 30.100 29.700 0.105 0.000 0.916 617 E HN 0.372 nan 8.360 nan 0.000 0.500 618 Q N 1.070 120.830 119.800 -0.066 0.000 2.096 618 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 618 Q C 2.161 178.126 176.000 -0.059 0.000 0.982 618 Q CA 2.090 57.872 55.803 -0.035 0.000 0.850 618 Q CB -0.058 28.664 28.738 -0.026 0.000 0.901 618 Q HN 0.235 nan 8.270 nan 0.000 0.422 619 S N 0.376 116.035 115.700 -0.068 0.000 2.447 619 S HA -0.112 4.358 4.470 0.001 0.000 0.233 619 S C 1.707 176.249 174.600 -0.095 0.000 1.006 619 S CA 0.917 59.084 58.200 -0.055 0.000 0.957 619 S CB -0.591 62.588 63.200 -0.034 0.000 0.773 619 S HN 0.606 nan 8.310 nan 0.000 0.507 620 I N -1.664 118.788 120.570 -0.198 0.000 3.891 620 I HA 0.452 4.623 4.170 0.001 0.000 0.331 620 I C 0.102 175.886 176.117 -0.556 0.000 1.406 620 I CA -0.392 60.640 61.300 -0.446 0.000 1.139 620 I CB 0.355 37.857 38.000 -0.829 0.000 1.056 620 I HN 0.069 nan 8.210 nan 0.000 0.399 621 S N 0.971 116.437 115.700 -0.390 0.000 2.902 621 S HA 0.152 4.622 4.470 0.001 0.000 0.250 621 S C 0.631 175.213 174.600 -0.030 0.000 1.046 621 S CA -0.287 57.574 58.200 -0.565 0.000 1.069 621 S CB 0.047 62.977 63.200 -0.450 0.000 0.967 621 S HN 0.643 nan 8.310 nan 0.000 0.530 622 T N 0.606 115.182 114.554 0.036 0.000 2.900 622 T HA 0.331 4.682 4.350 0.001 0.000 0.307 622 T C 0.059 174.878 174.700 0.198 0.000 1.065 622 T CA -0.416 61.755 62.100 0.119 0.000 1.105 622 T CB 0.417 69.328 68.868 0.072 0.000 0.979 622 T HN 0.125 nan 8.240 nan 0.000 0.544 623 K N 3.082 123.579 120.400 0.162 0.000 2.436 623 K HA 0.195 4.515 4.320 0.001 0.000 0.275 623 K C -1.829 174.763 176.600 -0.014 0.000 0.999 623 K CA -1.177 55.188 56.287 0.130 0.000 0.980 623 K CB 0.121 32.736 32.500 0.191 0.000 0.919 623 K HN 0.587 nan 8.250 nan 0.000 0.484 624 P HA 0.167 nan 4.420 nan 0.000 0.274 624 P C -2.631 174.367 177.300 -0.502 0.000 1.246 624 P CA -1.387 61.509 63.100 -0.340 0.000 0.795 624 P CB -0.095 31.305 31.700 -0.499 0.000 1.006 625 P HA 0.207 nan 4.420 nan 0.000 0.275 625 P C -1.155 175.902 177.300 -0.405 0.000 1.228 625 P CA 0.228 63.155 63.100 -0.288 0.000 0.786 625 P CB 0.297 31.911 31.700 -0.145 0.000 0.927 626 Y N 0.280 120.608 120.300 0.047 0.000 2.509 626 Y HA 0.355 4.905 4.550 0.001 0.000 0.341 626 Y C 0.865 176.768 175.900 0.006 0.000 1.038 626 Y CA -0.893 57.235 58.100 0.047 0.000 1.089 626 Y CB 1.556 40.042 38.460 0.044 0.000 1.241 626 Y HN 0.059 nan 8.280 nan 0.000 0.468 627 K N 2.777 123.257 120.400 0.132 0.000 2.267 627 K HA 0.312 4.633 4.320 0.001 0.000 0.282 627 K C -0.533 176.164 176.600 0.163 0.000 1.078 627 K CA -0.160 56.184 56.287 0.095 0.000 0.903 627 K CB 1.202 33.703 32.500 0.003 0.000 1.111 627 K HN 0.867 nan 8.250 nan 0.000 0.475 628 E N 0.000 120.290 120.200 0.150 0.000 2.725 628 E HA 0.000 4.350 4.350 0.001 0.000 0.291 628 E CA 0.000 56.487 56.400 0.145 0.000 0.976 628 E CB 0.000 29.773 29.700 0.121 0.000 0.812 628 E HN 0.000 nan 8.360 nan 0.000 0.440