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 2hyx_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXE IREQLNLGGI VNAQNAQLSN cSDGAAQLES DATA SEQUENCE cGTAPDLKGI TGWLNTPGNK PIDLKSLRGK VVLIDFWAYS CINCQRAIPH DATA SEQUENCE VVGWYQAYKD SGLAVIGVHT PEYAFEKVPG NVAKGAANLG ISYPIALDNN DATA SEQUENCE YATWTNYRNR YWPAEYLIDA TGTVRHIKFG EGDYNVTETL VRQLLNDAKP DATA SEQUENCE GVKLPQPSST TTPDLTPRAA LTPETYFGVG KVVNYGGGGA YDEGSAVFDY DATA SEQUENCE PPSLAANSFA LRGRWALDYQ GATSDGNDAA IKLNYHAKDV YIVVGGTGTL DATA SEQUENCE TVVRDGKPAT LPISGPPTTH QVVAGYRLAS ETLEVRPSKG LQVFSFTYG 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.906 174.900 0.010 0.000 0.946 -3 G CA 0.000 45.107 45.100 0.011 0.000 0.502 -2 A N 1.703 124.531 122.820 0.013 0.000 2.609 -2 A HA 0.860 5.180 4.320 -0.001 0.000 0.291 -2 A C -0.131 177.460 177.584 0.012 0.000 1.096 -2 A CA -0.711 51.333 52.037 0.012 0.000 0.684 -2 A CB 1.210 20.219 19.000 0.014 0.000 1.282 -2 A HN 0.812 nan 8.150 nan 0.000 0.412 367 I N 3.716 124.283 120.570 -0.006 0.000 2.377 367 I HA 0.401 4.570 4.170 -0.001 0.000 0.293 367 I C 0.506 176.615 176.117 -0.014 0.000 0.987 367 I CA -0.797 60.496 61.300 -0.011 0.000 1.185 367 I CB 1.323 39.313 38.000 -0.016 0.000 1.341 367 I HN 0.369 nan 8.210 nan 0.000 0.455 368 R N 5.253 125.745 120.500 -0.013 0.000 2.585 368 R HA 0.020 4.359 4.340 -0.001 0.000 0.275 368 R C 0.211 176.494 176.300 -0.029 0.000 1.018 368 R CA 0.509 56.599 56.100 -0.017 0.000 1.072 368 R CB 0.075 30.367 30.300 -0.014 0.000 0.953 368 R HN 0.669 nan 8.270 nan 0.000 0.419 369 E N -0.758 119.419 120.200 -0.038 0.000 4.157 369 E HA -0.261 4.088 4.350 -0.001 0.000 0.351 369 E C -0.411 176.142 176.600 -0.078 0.000 0.691 369 E CA 0.583 56.947 56.400 -0.059 0.000 1.380 369 E CB -0.687 28.981 29.700 -0.052 0.000 1.727 369 E HN 0.674 nan 8.360 nan 0.000 0.402 370 Q N 1.053 120.818 119.800 -0.060 0.000 2.288 370 Q HA 0.372 4.712 4.340 -0.001 0.000 0.254 370 Q C -0.306 175.643 176.000 -0.086 0.000 0.932 370 Q CA -0.248 55.515 55.803 -0.067 0.000 0.902 370 Q CB 0.702 29.420 28.738 -0.034 0.000 1.203 370 Q HN 0.193 nan 8.270 nan 0.000 0.415 371 L N 4.188 125.323 121.223 -0.145 0.000 2.410 371 L HA 0.122 4.462 4.340 -0.001 0.000 0.273 371 L C 0.020 176.879 176.870 -0.018 0.000 1.144 371 L CA -0.208 54.501 54.840 -0.218 0.000 0.863 371 L CB 0.403 42.229 42.059 -0.388 0.000 1.140 371 L HN 0.628 nan 8.230 nan 0.000 0.463 372 N N 5.810 124.609 118.700 0.166 0.000 3.229 372 N HA 0.262 5.002 4.740 -0.001 0.000 0.275 372 N C -0.233 175.436 175.510 0.266 0.000 1.225 372 N CA -0.161 53.012 53.050 0.204 0.000 1.119 372 N CB 0.383 39.017 38.487 0.245 0.000 1.392 372 N HN 0.453 nan 8.380 nan 0.000 0.520 373 L N -0.085 121.248 121.223 0.184 0.000 2.482 373 L HA 0.261 4.601 4.340 -0.001 0.000 0.273 373 L C 1.497 178.388 176.870 0.035 0.000 1.228 373 L CA -0.090 54.845 54.840 0.158 0.000 0.827 373 L CB 0.327 42.440 42.059 0.090 0.000 1.099 373 L HN 0.263 nan 8.230 nan 0.000 0.494 374 G N -0.596 108.186 108.800 -0.029 0.000 2.735 374 G HA2 0.632 4.592 3.960 -0.001 0.000 0.301 374 G HA3 0.632 4.592 3.960 -0.001 0.000 0.301 374 G C -0.196 174.688 174.900 -0.027 0.000 1.279 374 G CA -0.258 44.808 45.100 -0.058 0.000 1.019 374 G HN 0.993 nan 8.290 nan 0.000 0.497 375 G N -1.180 107.610 108.800 -0.016 0.000 2.749 375 G HA2 0.053 4.013 3.960 -0.001 0.000 0.242 375 G HA3 0.053 4.013 3.960 -0.001 0.000 0.242 375 G C 0.258 175.158 174.900 -0.001 0.000 1.364 375 G CA 0.160 45.260 45.100 0.000 0.000 0.888 375 G HN 1.664 nan 8.290 nan 0.000 0.566 376 I N -2.704 117.868 120.570 0.003 0.000 2.918 376 I HA 0.771 4.940 4.170 -0.001 0.000 0.316 376 I C 0.546 176.663 176.117 -0.001 0.000 1.001 376 I CA -1.425 59.876 61.300 0.001 0.000 1.142 376 I CB 1.546 39.547 38.000 0.002 0.000 1.356 376 I HN 0.437 nan 8.210 nan 0.000 0.524 377 V N 3.736 123.648 119.914 -0.004 0.000 2.498 377 V HA 0.269 4.388 4.120 -0.001 0.000 0.279 377 V C -0.121 175.968 176.094 -0.007 0.000 1.048 377 V CA -0.198 62.097 62.300 -0.008 0.000 0.967 377 V CB 0.497 32.315 31.823 -0.008 0.000 0.988 377 V HN 1.004 nan 8.190 nan 0.000 0.473 378 N N 3.801 122.495 118.700 -0.011 0.000 2.629 378 N HA 0.609 5.348 4.740 -0.001 0.000 0.279 378 N C 0.591 176.093 175.510 -0.014 0.000 1.344 378 N CA -0.265 52.780 53.050 -0.008 0.000 0.789 378 N CB 1.505 39.989 38.487 -0.003 0.000 1.508 378 N HN 0.437 nan 8.380 nan 0.000 0.516 379 A N -0.612 122.201 122.820 -0.010 0.000 2.024 379 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 379 A C 1.659 179.231 177.584 -0.020 0.000 1.164 379 A CA 1.411 53.441 52.037 -0.012 0.000 0.643 379 A CB -0.798 18.199 19.000 -0.006 0.000 0.806 379 A HN 0.735 nan 8.150 nan 0.000 0.451 380 Q N -0.893 118.891 119.800 -0.027 0.000 2.331 380 Q HA -0.080 4.259 4.340 -0.001 0.000 0.203 380 Q C 0.613 176.565 176.000 -0.080 0.000 0.944 380 Q CA 1.174 56.950 55.803 -0.046 0.000 0.892 380 Q CB -0.026 28.686 28.738 -0.044 0.000 0.983 380 Q HN 0.927 nan 8.270 nan 0.000 0.482 381 N N -1.345 117.310 118.700 -0.075 0.000 2.197 381 N HA 0.189 4.928 4.740 -0.001 0.000 0.228 381 N C 0.919 176.398 175.510 -0.052 0.000 1.212 381 N CA 0.450 53.445 53.050 -0.092 0.000 0.883 381 N CB 0.218 38.639 38.487 -0.111 0.000 1.107 381 N HN 0.015 nan 8.380 nan 0.000 0.519 382 A N 0.768 123.566 122.820 -0.037 0.000 1.978 382 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 382 A C 1.888 179.458 177.584 -0.023 0.000 1.170 382 A CA 1.296 53.318 52.037 -0.025 0.000 0.636 382 A CB -0.422 18.567 19.000 -0.019 0.000 0.810 382 A HN 0.460 nan 8.150 nan 0.000 0.448 383 Q N -0.732 119.053 119.800 -0.025 0.000 2.360 383 Q HA 0.274 4.613 4.340 -0.001 0.000 0.202 383 Q C 1.488 177.475 176.000 -0.022 0.000 0.915 383 Q CA -0.197 55.593 55.803 -0.022 0.000 0.943 383 Q CB 0.025 28.753 28.738 -0.018 0.000 1.064 383 Q HN 0.660 nan 8.270 nan 0.000 0.511 384 L N 0.591 121.801 121.223 -0.020 0.000 2.127 384 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 384 L C 2.348 179.197 176.870 -0.036 0.000 1.089 384 L CA 1.507 56.342 54.840 -0.008 0.000 0.757 384 L CB -0.568 41.507 42.059 0.026 0.000 0.899 384 L HN 0.287 nan 8.230 nan 0.000 0.434 385 S N -1.185 114.494 115.700 -0.035 0.000 2.595 385 S HA -0.074 4.395 4.470 -0.001 0.000 0.235 385 S C 1.421 175.989 174.600 -0.053 0.000 0.974 385 S CA 0.690 58.860 58.200 -0.049 0.000 0.942 385 S CB -0.429 62.752 63.200 -0.033 0.000 0.766 385 S HN 0.406 nan 8.310 nan 0.000 0.536 386 N N 0.527 119.200 118.700 -0.044 0.000 2.494 386 N HA 0.167 4.907 4.740 -0.001 0.000 0.182 386 N C -0.079 175.400 175.510 -0.052 0.000 1.076 386 N CA 0.096 53.122 53.050 -0.040 0.000 0.908 386 N CB -0.364 38.106 38.487 -0.028 0.000 0.967 386 N HN 0.418 nan 8.380 nan 0.000 0.449 387 c N 0.427 118.982 118.600 -0.074 0.000 2.364 387 c HA 0.603 5.172 4.570 -0.001 0.000 0.356 387 c C 1.031 175.036 174.090 -0.141 0.000 1.201 387 c CA -0.951 55.319 56.329 -0.098 0.000 2.227 387 c CB 0.946 43.384 42.510 -0.119 0.000 2.387 387 c HN 0.403 nan 8.230 nan 0.000 0.546 388 S N 0.660 116.276 115.700 -0.140 0.000 2.738 388 S HA 0.383 4.852 4.470 -0.001 0.000 0.284 388 S C -0.725 173.726 174.600 -0.250 0.000 1.146 388 S CA -0.423 57.681 58.200 -0.160 0.000 0.997 388 S CB 0.720 63.858 63.200 -0.103 0.000 1.081 388 S HN 0.736 nan 8.310 nan 0.000 0.553 389 D N 0.276 120.526 120.400 -0.250 0.000 2.422 389 D HA 0.398 5.037 4.640 -0.001 0.000 0.227 389 D C 1.076 177.231 176.300 -0.243 0.000 1.190 389 D CA 0.966 54.769 54.000 -0.328 0.000 0.905 389 D CB -0.386 40.249 40.800 -0.275 0.000 1.034 389 D HN 1.077 nan 8.370 nan 0.000 0.507 390 G N 3.227 111.835 108.800 -0.320 0.000 2.272 390 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.280 390 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.280 390 G C 0.516 175.453 174.900 0.062 0.000 1.067 390 G CA 0.087 45.088 45.100 -0.165 0.000 0.902 390 G HN 0.831 nan 8.290 nan 0.000 0.500 391 A N -0.389 122.466 122.820 0.059 0.000 2.498 391 A HA 0.711 5.031 4.320 -0.001 0.000 0.239 391 A C 1.681 179.322 177.584 0.095 0.000 1.068 391 A CA 1.053 53.131 52.037 0.069 0.000 0.766 391 A CB 0.453 19.475 19.000 0.036 0.000 1.003 391 A HN 1.904 nan 8.150 nan 0.000 0.497 392 A N 1.417 124.247 122.820 0.017 0.000 2.119 392 A HA 0.205 4.525 4.320 -0.001 0.000 0.216 392 A C 0.940 178.489 177.584 -0.059 0.000 1.152 392 A CA 0.982 53.002 52.037 -0.028 0.000 0.708 392 A CB -0.093 18.894 19.000 -0.023 0.000 0.805 392 A HN 0.819 nan 8.150 nan 0.000 0.460 393 Q N -1.030 118.749 119.800 -0.036 0.000 2.301 393 Q HA 0.646 4.986 4.340 -0.001 0.000 0.267 393 Q C -0.651 175.327 176.000 -0.037 0.000 1.035 393 Q CA -0.460 55.315 55.803 -0.046 0.000 0.856 393 Q CB 1.548 30.267 28.738 -0.031 0.000 1.337 393 Q HN 0.391 nan 8.270 nan 0.000 0.450 394 L N 1.543 122.736 121.223 -0.049 0.000 2.485 394 L HA 0.126 4.466 4.340 -0.001 0.000 0.275 394 L C 0.376 177.240 176.870 -0.010 0.000 1.207 394 L CA 0.582 55.403 54.840 -0.032 0.000 0.855 394 L CB 0.233 42.267 42.059 -0.042 0.000 1.114 394 L HN 0.575 nan 8.230 nan 0.000 0.485 395 E N 0.748 120.952 120.200 0.007 0.000 2.404 395 E HA 0.516 4.866 4.350 -0.001 0.000 0.264 395 E C -1.216 175.385 176.600 0.003 0.000 0.946 395 E CA -0.820 55.580 56.400 0.000 0.000 0.806 395 E CB 2.136 31.833 29.700 -0.004 0.000 1.334 395 E HN 0.398 nan 8.360 nan 0.000 0.429 396 S N 0.343 116.041 115.700 -0.003 0.000 2.779 396 S HA 0.325 4.794 4.470 -0.001 0.000 0.293 396 S C -1.000 173.598 174.600 -0.003 0.000 1.150 396 S CA -0.659 57.542 58.200 0.001 0.000 1.057 396 S CB 0.043 63.242 63.200 -0.002 0.000 1.021 396 S HN 0.635 nan 8.310 nan 0.000 0.485 397 c N 2.386 120.988 118.600 0.003 0.000 3.359 397 c HA 0.849 5.418 4.570 -0.001 0.000 0.194 397 c C 0.929 175.019 174.090 0.001 0.000 1.659 397 c CA -0.391 55.936 56.329 -0.003 0.000 1.338 397 c CB -1.295 41.208 42.510 -0.013 0.000 2.109 397 c HN 1.472 nan 8.230 nan 0.000 0.518 398 G N 1.797 110.597 108.800 -0.000 0.000 2.787 398 G HA2 0.036 3.996 3.960 -0.001 0.000 0.685 398 G HA3 0.036 3.996 3.960 -0.001 0.000 0.685 398 G C -0.385 174.516 174.900 0.001 0.000 1.437 398 G CA -0.323 44.775 45.100 -0.005 0.000 0.872 398 G HN 0.857 nan 8.290 nan 0.000 0.566 399 T N 1.213 115.765 114.554 -0.004 0.000 2.940 399 T HA 0.517 4.866 4.350 -0.001 0.000 0.309 399 T C 1.255 175.948 174.700 -0.012 0.000 1.056 399 T CA 0.827 62.930 62.100 0.004 0.000 1.137 399 T CB 0.922 69.791 68.868 0.003 0.000 0.976 399 T HN 1.909 nan 8.240 nan 0.000 0.547 400 A N 5.443 128.273 122.820 0.016 0.000 2.546 400 A HA 0.375 4.695 4.320 -0.001 0.000 0.243 400 A C -2.015 175.525 177.584 -0.073 0.000 1.063 400 A CA -1.028 51.010 52.037 0.002 0.000 0.757 400 A CB -0.463 18.614 19.000 0.128 0.000 0.991 400 A HN 0.513 nan 8.150 nan 0.000 0.503 401 P HA 0.148 nan 4.420 nan 0.000 0.272 401 P C -0.543 176.760 177.300 0.005 0.000 1.230 401 P CA -0.250 62.688 63.100 -0.269 0.000 0.788 401 P CB 0.470 31.802 31.700 -0.613 0.000 0.949 402 D N 0.642 121.084 120.400 0.071 0.000 2.382 402 D HA 0.063 4.703 4.640 -0.001 0.000 0.240 402 D C 0.124 176.582 176.300 0.263 0.000 1.146 402 D CA 0.286 54.378 54.000 0.154 0.000 0.897 402 D CB 0.188 41.053 40.800 0.109 0.000 1.197 402 D HN 0.215 nan 8.370 nan 0.000 0.432 403 L N 2.548 123.922 121.223 0.251 0.000 2.334 403 L HA 0.174 4.514 4.340 -0.001 0.000 0.286 403 L C 0.827 177.813 176.870 0.193 0.000 1.108 403 L CA -0.137 54.840 54.840 0.229 0.000 0.875 403 L CB -0.069 42.131 42.059 0.236 0.000 1.246 403 L HN 0.029 nan 8.230 nan 0.000 0.439 404 K N 1.505 122.009 120.400 0.173 0.000 2.098 404 K HA 0.424 4.743 4.320 -0.001 0.000 0.261 404 K C 1.013 177.674 176.600 0.102 0.000 0.987 404 K CA -0.263 56.104 56.287 0.134 0.000 0.916 404 K CB 1.389 33.962 32.500 0.122 0.000 1.039 404 K HN 0.644 nan 8.250 nan 0.000 0.455 405 G N 2.008 110.859 108.800 0.086 0.000 2.361 405 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.294 405 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.294 405 G C 0.151 175.063 174.900 0.020 0.000 1.004 405 G CA -0.086 45.046 45.100 0.054 0.000 0.870 405 G HN 0.371 nan 8.290 nan 0.000 0.510 406 I N 1.456 122.046 120.570 0.032 0.000 2.533 406 I HA 0.079 4.249 4.170 -0.001 0.000 0.284 406 I C 2.022 178.123 176.117 -0.027 0.000 1.109 406 I CA 1.065 62.323 61.300 -0.070 0.000 1.412 406 I CB 0.458 38.356 38.000 -0.168 0.000 1.396 406 I HN 0.325 nan 8.210 nan 0.000 0.543 407 T N 2.045 116.551 114.554 -0.079 0.000 3.067 407 T HA 0.260 4.609 4.350 -0.001 0.000 0.261 407 T C 0.769 175.465 174.700 -0.007 0.000 1.110 407 T CA 0.320 62.399 62.100 -0.035 0.000 1.113 407 T CB 0.226 69.056 68.868 -0.064 0.000 0.917 407 T HN 0.768 nan 8.240 nan 0.000 0.499 408 G N -0.754 108.010 108.800 -0.059 0.000 2.579 408 G HA2 0.477 4.437 3.960 -0.001 0.000 0.292 408 G HA3 0.477 4.437 3.960 -0.001 0.000 0.292 408 G C -2.301 172.552 174.900 -0.078 0.000 1.484 408 G CA -1.261 43.852 45.100 0.022 0.000 0.813 408 G HN 0.229 nan 8.290 nan 0.000 0.515 409 W N -0.074 121.233 121.300 0.011 0.000 2.844 409 W HA 0.790 5.450 4.660 -0.001 0.000 0.340 409 W C -0.289 176.239 176.519 0.015 0.000 1.093 409 W CA -0.730 56.628 57.345 0.021 0.000 1.212 409 W CB 2.251 31.726 29.460 0.025 0.000 1.422 409 W HN 0.345 nan 8.180 nan 0.000 0.515 410 L N 2.698 124.075 121.223 0.256 0.000 2.333 410 L HA 0.437 4.777 4.340 -0.001 0.000 0.263 410 L C -0.188 176.780 176.870 0.164 0.000 1.014 410 L CA -1.176 53.753 54.840 0.149 0.000 0.820 410 L CB 1.738 43.837 42.059 0.067 0.000 1.352 410 L HN 0.533 nan 8.230 nan 0.000 0.421 411 N N 0.243 119.001 118.700 0.097 0.000 2.754 411 N HA -0.149 4.590 4.740 -0.001 0.000 0.248 411 N C -0.363 175.214 175.510 0.111 0.000 1.093 411 N CA 1.305 54.402 53.050 0.079 0.000 0.699 411 N CB -1.267 37.241 38.487 0.034 0.000 1.016 411 N HN 0.939 nan 8.380 nan 0.000 0.552 412 T N -4.188 110.431 114.554 0.107 0.000 2.906 412 T HA 0.660 5.009 4.350 -0.001 0.000 0.295 412 T C -3.065 171.654 174.700 0.032 0.000 1.061 412 T CA -1.908 60.230 62.100 0.064 0.000 1.000 412 T CB 3.042 71.923 68.868 0.021 0.000 1.103 412 T HN -0.267 nan 8.240 nan 0.000 0.486 413 P HA 0.300 nan 4.420 nan 0.000 0.263 413 P C 1.135 178.431 177.300 -0.007 0.000 1.195 413 P CA 1.090 64.191 63.100 0.002 0.000 0.762 413 P CB 0.019 31.715 31.700 -0.007 0.000 0.799 414 G N 3.810 112.614 108.800 0.006 0.000 2.187 414 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.261 414 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.261 414 G C 0.544 175.453 174.900 0.016 0.000 1.000 414 G CA 0.377 45.481 45.100 0.006 0.000 0.718 414 G HN 0.672 nan 8.290 nan 0.000 0.519 415 N N -1.545 117.175 118.700 0.033 0.000 2.714 415 N HA -0.171 4.569 4.740 -0.001 0.000 0.250 415 N C 0.515 176.054 175.510 0.047 0.000 1.117 415 N CA 1.863 54.960 53.050 0.078 0.000 0.719 415 N CB -0.608 37.934 38.487 0.091 0.000 1.081 415 N HN 0.865 nan 8.380 nan 0.000 0.557 416 K N 0.193 120.560 120.400 -0.056 0.000 2.126 416 K HA 0.355 4.674 4.320 -0.001 0.000 0.257 416 K C -2.220 174.091 176.600 -0.481 0.000 1.007 416 K CA -1.539 54.650 56.287 -0.164 0.000 0.928 416 K CB 0.542 32.959 32.500 -0.139 0.000 1.013 416 K HN -0.064 nan 8.250 nan 0.000 0.473 417 P HA 0.144 nan 4.420 nan 0.000 0.274 417 P C -0.677 175.970 177.300 -1.088 0.000 1.246 417 P CA -0.075 62.153 63.100 -1.455 0.000 0.795 417 P CB 0.550 31.915 31.700 -0.557 0.000 1.006 418 I N 0.969 120.707 120.570 -1.386 0.000 2.465 418 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 418 I C -0.172 175.807 176.117 -0.229 0.000 1.014 418 I CA -0.651 60.284 61.300 -0.609 0.000 1.093 418 I CB 1.723 39.452 38.000 -0.452 0.000 1.267 418 I HN 0.218 nan 8.210 nan 0.000 0.431 419 D N 6.044 126.385 120.400 -0.099 0.000 2.233 419 D HA 0.276 4.916 4.640 -0.001 0.000 0.240 419 D C 0.918 177.242 176.300 0.041 0.000 1.074 419 D CA -0.302 53.703 54.000 0.009 0.000 0.838 419 D CB 1.702 42.501 40.800 -0.001 0.000 1.124 419 D HN 0.429 nan 8.370 nan 0.000 0.475 420 L N 3.305 124.582 121.223 0.091 0.000 2.129 420 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 420 L C 2.181 179.091 176.870 0.066 0.000 1.087 420 L CA 1.155 56.052 54.840 0.096 0.000 0.757 420 L CB -0.237 41.898 42.059 0.128 0.000 0.896 420 L HN 0.413 nan 8.230 nan 0.000 0.434 421 K N -0.074 120.358 120.400 0.052 0.000 2.147 421 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 421 K C 2.208 178.824 176.600 0.027 0.000 1.049 421 K CA 1.612 57.922 56.287 0.038 0.000 0.936 421 K CB -0.204 32.314 32.500 0.031 0.000 0.722 421 K HN 0.401 nan 8.250 nan 0.000 0.446 422 S N 0.716 116.428 115.700 0.020 0.000 2.515 422 S HA -0.014 4.455 4.470 -0.001 0.000 0.231 422 S C 1.572 176.184 174.600 0.020 0.000 0.987 422 S CA 0.576 58.782 58.200 0.010 0.000 0.936 422 S CB -0.214 62.981 63.200 -0.010 0.000 0.766 422 S HN 0.211 nan 8.310 nan 0.000 0.528 423 L N 0.673 121.917 121.223 0.034 0.000 2.628 423 L HA 0.280 4.619 4.340 -0.001 0.000 0.229 423 L C 0.610 177.505 176.870 0.042 0.000 1.137 423 L CA -0.445 54.421 54.840 0.044 0.000 0.909 423 L CB -0.107 41.990 42.059 0.063 0.000 1.137 423 L HN 0.074 nan 8.230 nan 0.000 0.470 424 R N 0.911 121.432 120.500 0.034 0.000 2.640 424 R HA 0.173 4.513 4.340 -0.001 0.000 0.270 424 R C 1.204 177.518 176.300 0.025 0.000 1.024 424 R CA 0.952 57.070 56.100 0.030 0.000 1.085 424 R CB 0.036 30.350 30.300 0.024 0.000 0.963 424 R HN 0.352 nan 8.270 nan 0.000 0.426 425 G N 1.392 110.205 108.800 0.021 0.000 2.258 425 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.233 425 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.233 425 G C 0.047 174.958 174.900 0.018 0.000 1.006 425 G CA 0.088 45.197 45.100 0.016 0.000 0.620 425 G HN 0.474 nan 8.290 nan 0.000 0.511 426 K N 0.077 120.493 120.400 0.027 0.000 2.221 426 K HA 0.683 5.002 4.320 -0.001 0.000 0.243 426 K C -0.146 176.473 176.600 0.032 0.000 0.968 426 K CA -0.842 55.464 56.287 0.031 0.000 0.846 426 K CB 2.844 35.373 32.500 0.048 0.000 1.141 426 K HN 0.018 nan 8.250 nan 0.000 0.434 427 V N 2.335 122.264 119.914 0.024 0.000 2.546 427 V HA 0.206 4.326 4.120 -0.001 0.000 0.284 427 V C -0.310 175.815 176.094 0.051 0.000 1.050 427 V CA -0.567 61.744 62.300 0.019 0.000 0.981 427 V CB 1.382 33.191 31.823 -0.024 0.000 0.990 427 V HN 0.404 nan 8.190 nan 0.000 0.474 428 V N 5.972 125.926 119.914 0.067 0.000 2.487 428 V HA 0.455 4.575 4.120 -0.001 0.000 0.298 428 V C -0.551 175.605 176.094 0.103 0.000 1.028 428 V CA -0.638 61.716 62.300 0.090 0.000 0.860 428 V CB 1.717 33.601 31.823 0.102 0.000 0.991 428 V HN 0.656 nan 8.190 nan 0.000 0.427 429 L N 6.414 127.696 121.223 0.097 0.000 2.280 429 L HA 0.610 4.949 4.340 -0.001 0.000 0.287 429 L C -0.600 176.322 176.870 0.087 0.000 1.023 429 L CA -0.010 54.900 54.840 0.118 0.000 0.819 429 L CB 1.037 43.174 42.059 0.130 0.000 1.212 429 L HN 0.428 nan 8.230 nan 0.000 0.420 430 I N 4.019 124.666 120.570 0.129 0.000 2.315 430 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 430 I C -0.435 175.741 176.117 0.098 0.000 1.006 430 I CA -0.181 61.129 61.300 0.017 0.000 1.265 430 I CB 1.089 39.043 38.000 -0.076 0.000 1.387 430 I HN 0.639 nan 8.210 nan 0.000 0.475 431 D N 6.222 126.632 120.400 0.017 0.000 2.440 431 D HA 0.406 5.046 4.640 -0.001 0.000 0.239 431 D C -0.999 175.427 176.300 0.210 0.000 1.084 431 D CA -0.270 53.831 54.000 0.168 0.000 0.843 431 D CB 0.798 41.668 40.800 0.115 0.000 1.097 431 D HN 0.102 nan 8.370 nan 0.000 0.531 432 F N 4.867 125.015 119.950 0.329 0.000 2.420 432 F HA 0.469 4.996 4.527 -0.000 0.000 0.352 432 F C 0.090 176.260 175.800 0.617 0.000 1.108 432 F CA -0.202 58.027 58.000 0.382 0.000 1.162 432 F CB 0.656 39.747 39.000 0.151 0.000 1.118 432 F HN 0.326 nan 8.300 nan 0.000 0.510 433 W N 2.133 123.738 121.300 0.508 0.000 2.988 433 W HA 0.860 5.520 4.660 -0.001 0.000 0.355 433 W C -2.130 174.541 176.519 0.254 0.000 1.233 433 W CA -2.248 55.379 57.345 0.470 0.000 1.176 433 W CB 1.267 30.920 29.460 0.321 0.000 1.477 433 W HN 0.658 nan 8.180 nan 0.000 0.582 434 A N 1.234 123.985 122.820 -0.115 0.000 2.427 434 A HA 0.507 4.827 4.320 -0.001 0.000 0.298 434 A C -0.328 177.160 177.584 -0.159 0.000 1.036 434 A CA -0.418 51.196 52.037 -0.706 0.000 0.701 434 A CB 0.589 19.012 19.000 -0.962 0.000 1.250 434 A HN 1.018 nan 8.150 nan 0.000 0.412 435 Y N 1.760 122.051 120.300 -0.015 0.000 2.333 435 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 435 Y C 1.805 177.794 175.900 0.148 0.000 1.144 435 Y CA 2.032 60.282 58.100 0.250 0.000 1.228 435 Y CB -0.137 38.460 38.460 0.228 0.000 0.985 435 Y HN 0.575 nan 8.280 nan 0.000 0.542 436 S N -0.628 114.872 115.700 -0.332 0.000 2.575 436 S HA 0.011 4.481 4.470 -0.001 0.000 0.215 436 S C 0.751 175.283 174.600 -0.113 0.000 0.966 436 S CA -0.148 57.946 58.200 -0.177 0.000 0.911 436 S CB -1.079 61.988 63.200 -0.221 0.000 0.780 436 S HN 0.503 nan 8.310 nan 0.000 0.514 437 C N 2.269 121.491 119.300 -0.130 0.000 2.624 437 C HA 0.410 4.870 4.460 -0.001 0.000 0.397 437 C C 1.843 176.817 174.990 -0.027 0.000 1.331 437 C CA -0.773 58.182 59.018 -0.104 0.000 1.716 437 C CB -1.630 26.026 27.740 -0.141 0.000 2.452 437 C HN 0.656 nan 8.230 nan 0.000 0.586 438 I N 5.654 126.177 120.570 -0.078 0.000 2.286 438 I HA -0.075 4.095 4.170 -0.001 0.000 0.248 438 I C 1.835 177.938 176.117 -0.023 0.000 1.115 438 I CA 1.779 62.990 61.300 -0.148 0.000 1.392 438 I CB -0.316 37.502 38.000 -0.304 0.000 1.065 438 I HN 0.787 nan 8.210 nan 0.000 0.418 439 N N -0.031 118.705 118.700 0.060 0.000 2.120 439 N HA -0.184 4.555 4.740 -0.001 0.000 0.188 439 N C 1.965 177.578 175.510 0.171 0.000 1.024 439 N CA 1.915 55.044 53.050 0.131 0.000 0.852 439 N CB -0.966 37.624 38.487 0.172 0.000 1.003 439 N HN 0.412 nan 8.380 nan 0.000 0.424 440 C N 0.818 120.236 119.300 0.197 0.000 2.429 440 C HA -0.055 4.405 4.460 -0.001 0.000 0.277 440 C C 2.580 177.686 174.990 0.194 0.000 1.262 440 C CA 0.331 59.508 59.018 0.264 0.000 1.733 440 C CB -1.048 26.916 27.740 0.373 0.000 2.010 440 C HN 0.514 nan 8.230 nan 0.000 0.483 441 Q N 0.187 120.065 119.800 0.130 0.000 2.135 441 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 441 Q C 2.414 178.439 176.000 0.042 0.000 0.981 441 Q CA 1.349 57.193 55.803 0.068 0.000 0.856 441 Q CB -0.165 28.573 28.738 -0.000 0.000 0.902 441 Q HN 0.669 nan 8.270 nan 0.000 0.425 442 R N -0.371 120.170 120.500 0.069 0.000 2.119 442 R HA 0.020 4.360 4.340 -0.001 0.000 0.222 442 R C 2.109 178.501 176.300 0.154 0.000 1.088 442 R CA 0.904 57.059 56.100 0.093 0.000 0.984 442 R CB -0.070 30.306 30.300 0.126 0.000 0.884 442 R HN 0.151 nan 8.270 nan 0.000 0.447 443 A N 1.165 124.108 122.820 0.205 0.000 1.930 443 A HA -0.023 4.297 4.320 -0.001 0.000 0.215 443 A C 2.072 179.715 177.584 0.099 0.000 1.176 443 A CA 0.660 52.859 52.037 0.271 0.000 0.632 443 A CB -0.276 18.932 19.000 0.347 0.000 0.819 443 A HN 0.116 nan 8.150 nan 0.000 0.445 444 I N 0.171 120.769 120.570 0.047 0.000 2.248 444 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 444 I C -0.715 175.320 176.117 -0.136 0.000 1.107 444 I CA 1.336 62.608 61.300 -0.046 0.000 1.373 444 I CB -0.979 36.967 38.000 -0.090 0.000 1.055 444 I HN 0.212 nan 8.210 nan 0.000 0.418 445 P HA -0.168 nan 4.420 nan 0.000 0.219 445 P C 1.422 178.439 177.300 -0.472 0.000 1.146 445 P CA 1.454 64.375 63.100 -0.299 0.000 0.808 445 P CB -0.183 31.316 31.700 -0.336 0.000 0.779 446 H N -1.336 117.410 119.070 -0.540 0.000 2.363 446 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 446 H C 1.898 176.555 175.328 -1.118 0.000 1.074 446 H CA 1.135 56.642 56.048 -0.902 0.000 1.354 446 H CB -0.650 28.354 29.762 -1.263 0.000 1.397 446 H HN -0.009 nan 8.280 nan 0.000 0.516 447 V N 0.676 120.244 119.914 -0.577 0.000 2.358 447 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 447 V C 2.768 178.835 176.094 -0.044 0.000 1.047 447 V CA 1.001 63.124 62.300 -0.295 0.000 1.035 447 V CB -0.535 31.233 31.823 -0.092 0.000 0.658 447 V HN 0.154 nan 8.190 nan 0.000 0.452 448 V N 1.078 120.991 119.914 -0.003 0.000 2.407 448 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 448 V C 2.616 178.756 176.094 0.077 0.000 1.055 448 V CA 2.210 64.592 62.300 0.137 0.000 1.049 448 V CB -1.305 30.530 31.823 0.020 0.000 0.662 448 V HN 0.618 nan 8.190 nan 0.000 0.455 449 G N -1.159 107.578 108.800 -0.105 0.000 2.418 449 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 449 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 449 G C 1.279 176.207 174.900 0.046 0.000 1.158 449 G CA 0.682 45.723 45.100 -0.099 0.000 0.771 449 G HN 0.508 nan 8.290 nan 0.000 0.545 450 W N -0.228 121.099 121.300 0.044 0.000 2.381 450 W HA 0.047 4.706 4.660 -0.001 0.000 0.301 450 W C 2.193 178.775 176.519 0.104 0.000 1.205 450 W CA 0.297 57.695 57.345 0.087 0.000 1.285 450 W CB -1.457 28.157 29.460 0.257 0.000 1.133 450 W HN 0.291 nan 8.180 nan 0.000 0.521 451 Y N 1.710 122.156 120.300 0.244 0.000 2.128 451 Y HA -0.298 4.252 4.550 -0.001 0.000 0.284 451 Y C 2.519 178.479 175.900 0.100 0.000 1.154 451 Y CA 2.485 60.685 58.100 0.167 0.000 1.149 451 Y CB -0.738 37.833 38.460 0.184 0.000 0.976 451 Y HN 0.060 nan 8.280 nan 0.000 0.505 452 Q N -0.621 119.210 119.800 0.052 0.000 2.124 452 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 452 Q C 2.454 178.357 176.000 -0.161 0.000 0.977 452 Q CA 1.408 57.158 55.803 -0.089 0.000 0.850 452 Q CB -0.371 28.354 28.738 -0.021 0.000 0.901 452 Q HN 0.570 nan 8.270 nan 0.000 0.429 453 A N -0.135 122.549 122.820 -0.228 0.000 1.970 453 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 453 A C 1.204 178.524 177.584 -0.440 0.000 1.170 453 A CA 0.884 52.662 52.037 -0.432 0.000 0.645 453 A CB -0.265 18.292 19.000 -0.740 0.000 0.816 453 A HN 0.453 nan 8.150 nan 0.000 0.447 454 Y N -0.292 120.017 120.300 0.014 0.000 2.445 454 Y HA 0.071 4.621 4.550 -0.001 0.000 0.247 454 Y C 2.053 177.919 175.900 -0.056 0.000 1.129 454 Y CA 0.084 58.178 58.100 -0.010 0.000 1.251 454 Y CB 0.277 38.747 38.460 0.016 0.000 1.176 454 Y HN 0.380 nan 8.280 nan 0.000 0.522 455 K N 0.291 120.659 120.400 -0.053 0.000 2.089 455 K HA -0.221 4.099 4.320 -0.001 0.000 0.210 455 K C 0.491 177.059 176.600 -0.053 0.000 1.048 455 K CA 2.285 58.477 56.287 -0.158 0.000 0.926 455 K CB -0.315 31.862 32.500 -0.538 0.000 0.714 455 K HN 0.131 nan 8.250 nan 0.000 0.448 456 D N 0.282 120.655 120.400 -0.045 0.000 2.349 456 D HA 0.029 4.669 4.640 -0.001 0.000 0.224 456 D C 0.618 176.931 176.300 0.020 0.000 1.029 456 D CA 0.462 54.453 54.000 -0.014 0.000 0.879 456 D CB 0.509 41.294 40.800 -0.024 0.000 0.906 456 D HN 0.250 nan 8.370 nan 0.000 0.528 457 S N -1.045 114.687 115.700 0.053 0.000 2.539 457 S HA 0.339 4.809 4.470 -0.001 0.000 0.221 457 S C 1.447 176.069 174.600 0.037 0.000 0.987 457 S CA 0.276 58.511 58.200 0.059 0.000 0.929 457 S CB 1.515 64.783 63.200 0.114 0.000 0.832 457 S HN 0.398 nan 8.310 nan 0.000 0.492 458 G N 1.194 110.018 108.800 0.041 0.000 2.198 458 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.156 458 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.156 458 G C -0.375 174.553 174.900 0.046 0.000 1.012 458 G CA -0.448 44.672 45.100 0.032 0.000 0.692 458 G HN 0.348 nan 8.290 nan 0.000 0.492 459 L N 1.746 123.017 121.223 0.080 0.000 2.289 459 L HA 0.887 5.227 4.340 -0.001 0.000 0.285 459 L C 0.290 177.266 176.870 0.176 0.000 1.049 459 L CA -0.068 54.843 54.840 0.117 0.000 0.804 459 L CB 1.248 43.414 42.059 0.179 0.000 1.195 459 L HN 0.729 nan 8.230 nan 0.000 0.428 460 A N 4.979 127.902 122.820 0.171 0.000 2.350 460 A HA 0.829 5.149 4.320 -0.001 0.000 0.324 460 A C -1.293 176.393 177.584 0.170 0.000 1.118 460 A CA -0.558 51.608 52.037 0.215 0.000 0.783 460 A CB 1.538 20.629 19.000 0.152 0.000 1.236 460 A HN 0.528 nan 8.150 nan 0.000 0.457 461 V N 2.881 122.868 119.914 0.122 0.000 2.656 461 V HA 0.513 4.633 4.120 -0.001 0.000 0.307 461 V C -0.653 175.377 176.094 -0.107 0.000 1.051 461 V CA -0.237 61.991 62.300 -0.119 0.000 0.893 461 V CB 1.708 33.221 31.823 -0.518 0.000 0.999 461 V HN 0.757 nan 8.190 nan 0.000 0.426 462 I N 3.213 123.750 120.570 -0.055 0.000 2.468 462 I HA 0.501 4.670 4.170 -0.001 0.000 0.285 462 I C 0.571 176.716 176.117 0.046 0.000 1.039 462 I CA -0.438 60.909 61.300 0.079 0.000 1.074 462 I CB 2.027 40.099 38.000 0.121 0.000 1.228 462 I HN 0.749 nan 8.210 nan 0.000 0.436 463 G N 6.239 115.179 108.800 0.234 0.000 2.457 463 G HA2 0.435 4.395 3.960 -0.001 0.000 0.316 463 G HA3 0.435 4.395 3.960 -0.001 0.000 0.316 463 G C -0.267 174.879 174.900 0.410 0.000 1.030 463 G CA -0.252 45.057 45.100 0.348 0.000 1.073 463 G HN 0.361 nan 8.290 nan 0.000 0.430 464 V N 4.753 124.722 119.914 0.091 0.000 2.387 464 V HA 0.056 4.176 4.120 -0.001 0.000 0.260 464 V C 0.470 176.601 176.094 0.062 0.000 1.054 464 V CA -0.588 61.622 62.300 -0.150 0.000 0.967 464 V CB 0.405 31.762 31.823 -0.777 0.000 1.036 464 V HN 0.730 nan 8.190 nan 0.000 0.481 465 H N 4.399 123.386 119.070 -0.139 0.000 2.872 465 H HA 0.244 4.800 4.556 -0.000 0.000 0.273 465 H C -0.425 174.789 175.328 -0.190 0.000 1.205 465 H CA -0.289 55.467 56.048 -0.488 0.000 1.342 465 H CB 0.639 29.977 29.762 -0.706 0.000 1.469 465 H HN 0.596 nan 8.280 nan 0.000 0.487 466 T N 8.986 123.468 114.554 -0.119 0.000 2.753 466 T HA 0.208 4.558 4.350 -0.001 0.000 0.297 466 T C -2.421 172.225 174.700 -0.090 0.000 0.981 466 T CA -1.380 60.750 62.100 0.049 0.000 0.956 466 T CB 1.344 70.436 68.868 0.373 0.000 0.936 466 T HN 0.546 nan 8.240 nan 0.000 0.463 467 P HA 0.126 nan 4.420 nan 0.000 0.271 467 P C 0.404 177.556 177.300 -0.248 0.000 1.216 467 P CA -0.049 62.849 63.100 -0.337 0.000 0.771 467 P CB 1.478 33.035 31.700 -0.239 0.000 0.864 468 E N 2.115 121.933 120.200 -0.636 0.000 2.216 468 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 468 E C -0.258 175.792 176.600 -0.915 0.000 0.973 468 E CA 0.384 56.272 56.400 -0.855 0.000 0.851 468 E CB 0.167 29.023 29.700 -1.407 0.000 0.804 468 E HN 0.498 nan 8.360 nan 0.000 0.477 469 Y N -1.517 118.416 120.300 -0.611 0.000 2.562 469 Y HA 0.479 5.028 4.550 -0.001 0.000 0.343 469 Y C 0.912 176.467 175.900 -0.574 0.000 1.025 469 Y CA -0.504 57.209 58.100 -0.645 0.000 1.082 469 Y CB 1.522 39.265 38.460 -1.195 0.000 1.264 469 Y HN -0.113 nan 8.280 nan 0.000 0.478 470 A N 1.372 124.117 122.820 -0.125 0.000 1.940 470 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 470 A C 1.771 179.321 177.584 -0.057 0.000 1.176 470 A CA 2.087 54.097 52.037 -0.045 0.000 0.631 470 A CB -1.177 17.878 19.000 0.091 0.000 0.814 470 A HN 0.838 nan 8.150 nan 0.000 0.446 471 F N 0.234 120.175 119.950 -0.015 0.000 2.408 471 F HA 0.040 4.567 4.527 -0.001 0.000 0.300 471 F C 1.466 177.279 175.800 0.021 0.000 1.090 471 F CA 1.227 59.213 58.000 -0.023 0.000 1.427 471 F CB -0.712 38.228 39.000 -0.100 0.000 1.070 471 F HN 0.285 nan 8.300 nan 0.000 0.549 472 E N 0.554 120.513 120.200 -0.400 0.000 2.481 472 E HA -0.037 4.313 4.350 -0.001 0.000 0.195 472 E C 1.537 178.156 176.600 0.033 0.000 1.047 472 E CA 0.188 56.507 56.400 -0.135 0.000 0.867 472 E CB -0.073 29.339 29.700 -0.479 0.000 0.858 472 E HN 0.537 nan 8.360 nan 0.000 0.513 473 K N 0.355 120.737 120.400 -0.030 0.000 2.400 473 K HA 0.065 4.385 4.320 -0.001 0.000 0.194 473 K C 0.164 176.759 176.600 -0.009 0.000 1.033 473 K CA 0.091 56.357 56.287 -0.036 0.000 1.021 473 K CB 0.706 33.166 32.500 -0.065 0.000 0.808 473 K HN -0.079 nan 8.250 nan 0.000 0.505 474 V N 3.439 123.377 119.914 0.040 0.000 2.415 474 V HA 0.022 4.141 4.120 -0.001 0.000 0.267 474 V C -1.618 174.469 176.094 -0.011 0.000 1.042 474 V CA -1.079 61.240 62.300 0.031 0.000 1.000 474 V CB 0.840 32.708 31.823 0.074 0.000 1.015 474 V HN 0.031 nan 8.190 nan 0.000 0.478 475 P HA -0.193 nan 4.420 nan 0.000 0.217 475 P C 1.689 178.942 177.300 -0.079 0.000 1.158 475 P CA 1.863 64.924 63.100 -0.063 0.000 0.887 475 P CB 0.150 31.828 31.700 -0.037 0.000 0.792 476 G N -0.963 107.803 108.800 -0.056 0.000 2.422 476 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 476 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 476 G C 1.497 176.325 174.900 -0.120 0.000 1.146 476 G CA 0.731 45.789 45.100 -0.071 0.000 0.769 476 G HN 0.233 nan 8.290 nan 0.000 0.547 477 N N 0.461 119.095 118.700 -0.111 0.000 2.142 477 N HA -0.087 4.653 4.740 -0.001 0.000 0.186 477 N C 2.351 177.538 175.510 -0.538 0.000 1.023 477 N CA 1.121 54.038 53.050 -0.221 0.000 0.852 477 N CB -0.608 37.908 38.487 0.049 0.000 0.998 477 N HN 0.205 nan 8.380 nan 0.000 0.424 478 V N 1.681 121.381 119.914 -0.356 0.000 2.295 478 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 478 V C 2.462 178.390 176.094 -0.277 0.000 1.049 478 V CA 1.795 63.839 62.300 -0.426 0.000 1.024 478 V CB -1.092 30.436 31.823 -0.491 0.000 0.648 478 V HN 0.290 nan 8.190 nan 0.000 0.447 479 A N -0.064 122.640 122.820 -0.195 0.000 1.908 479 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 479 A C 2.297 179.799 177.584 -0.135 0.000 1.181 479 A CA 2.149 54.114 52.037 -0.120 0.000 0.627 479 A CB -0.451 18.495 19.000 -0.090 0.000 0.818 479 A HN 0.573 nan 8.150 nan 0.000 0.445 480 K N -0.884 119.400 120.400 -0.193 0.000 2.148 480 K HA -0.043 4.277 4.320 -0.001 0.000 0.204 480 K C 2.103 178.584 176.600 -0.199 0.000 1.050 480 K CA 0.918 57.097 56.287 -0.181 0.000 0.942 480 K CB -0.355 32.032 32.500 -0.189 0.000 0.724 480 K HN 0.464 nan 8.250 nan 0.000 0.446 481 G N 1.188 109.793 108.800 -0.325 0.000 2.402 481 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 481 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 481 G C 1.624 176.532 174.900 0.014 0.000 1.162 481 G CA 0.836 45.817 45.100 -0.199 0.000 0.777 481 G HN 0.330 nan 8.290 nan 0.000 0.539 482 A N 1.230 124.073 122.820 0.039 0.000 1.898 482 A HA 0.292 4.612 4.320 -0.001 0.000 0.216 482 A C 2.815 180.338 177.584 -0.102 0.000 1.181 482 A CA 2.171 54.200 52.037 -0.012 0.000 0.620 482 A CB -0.795 18.208 19.000 0.005 0.000 0.819 482 A HN 0.743 nan 8.150 nan 0.000 0.442 483 A N 0.422 123.189 122.820 -0.089 0.000 1.883 483 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 483 A C 1.906 179.443 177.584 -0.078 0.000 1.186 483 A CA 1.862 53.847 52.037 -0.087 0.000 0.624 483 A CB -0.685 18.270 19.000 -0.076 0.000 0.822 483 A HN 0.535 nan 8.150 nan 0.000 0.444 484 N N -0.027 118.632 118.700 -0.069 0.000 2.223 484 N HA -0.078 4.662 4.740 -0.001 0.000 0.185 484 N C 1.356 176.831 175.510 -0.057 0.000 1.016 484 N CA 1.157 54.174 53.050 -0.055 0.000 0.863 484 N CB -0.385 38.077 38.487 -0.043 0.000 0.983 484 N HN 0.528 nan 8.380 nan 0.000 0.429 485 L N -0.675 120.506 121.223 -0.071 0.000 2.592 485 L HA 0.192 4.532 4.340 -0.001 0.000 0.227 485 L C 1.050 177.841 176.870 -0.131 0.000 1.127 485 L CA 0.104 54.886 54.840 -0.096 0.000 0.884 485 L CB -0.190 41.802 42.059 -0.112 0.000 1.065 485 L HN 0.150 nan 8.230 nan 0.000 0.457 486 G N 1.224 109.948 108.800 -0.126 0.000 2.176 486 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.252 486 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.252 486 G C 0.207 175.002 174.900 -0.175 0.000 1.024 486 G CA -0.189 44.839 45.100 -0.120 0.000 0.755 486 G HN 0.314 nan 8.290 nan 0.000 0.507 487 I N 1.579 121.970 120.570 -0.298 0.000 2.396 487 I HA 0.287 4.457 4.170 -0.001 0.000 0.289 487 I C 1.447 177.289 176.117 -0.458 0.000 1.056 487 I CA 0.622 61.577 61.300 -0.575 0.000 1.365 487 I CB 1.272 38.769 38.000 -0.838 0.000 1.407 487 I HN 0.283 nan 8.210 nan 0.000 0.509 488 S N 4.465 119.927 115.700 -0.397 0.000 2.666 488 S HA 0.124 4.594 4.470 -0.001 0.000 0.239 488 S C 0.106 174.610 174.600 -0.160 0.000 1.031 488 S CA -0.600 57.506 58.200 -0.156 0.000 1.015 488 S CB -0.163 63.074 63.200 0.063 0.000 0.981 488 S HN 0.539 nan 8.310 nan 0.000 0.547 489 Y N 0.559 120.639 120.300 -0.367 0.000 2.326 489 Y HA 0.788 5.338 4.550 -0.001 0.000 0.324 489 Y C -3.050 172.737 175.900 -0.188 0.000 1.291 489 Y CA -3.620 54.134 58.100 -0.577 0.000 1.348 489 Y CB -1.120 36.623 38.460 -1.196 0.000 1.294 489 Y HN -0.160 nan 8.280 nan 0.000 0.525 490 P HA 0.078 nan 4.420 nan 0.000 0.264 490 P C -0.829 176.646 177.300 0.291 0.000 1.183 490 P CA 0.698 63.956 63.100 0.264 0.000 0.763 490 P CB 0.369 32.274 31.700 0.341 0.000 0.807 491 I N 1.999 122.719 120.570 0.250 0.000 2.436 491 I HA 0.531 4.701 4.170 -0.001 0.000 0.289 491 I C -0.138 175.947 176.117 -0.054 0.000 1.010 491 I CA -0.850 60.562 61.300 0.186 0.000 1.098 491 I CB 2.048 40.172 38.000 0.206 0.000 1.266 491 I HN 0.251 nan 8.210 nan 0.000 0.434 492 A N 7.746 130.383 122.820 -0.304 0.000 2.273 492 A HA 0.693 5.013 4.320 -0.001 0.000 0.315 492 A C -0.564 176.756 177.584 -0.439 0.000 1.256 492 A CA -0.515 51.000 52.037 -0.870 0.000 0.851 492 A CB 0.468 18.720 19.000 -1.247 0.000 1.172 492 A HN 0.708 nan 8.150 nan 0.000 0.508 493 L N 2.475 123.459 121.223 -0.399 0.000 2.325 493 L HA 0.195 4.534 4.340 -0.001 0.000 0.284 493 L C 0.071 176.815 176.870 -0.211 0.000 1.089 493 L CA -0.294 54.420 54.840 -0.210 0.000 0.836 493 L CB 0.561 42.520 42.059 -0.167 0.000 1.184 493 L HN 0.677 nan 8.230 nan 0.000 0.444 494 D N 2.069 122.378 120.400 -0.151 0.000 3.168 494 D HA 0.045 4.684 4.640 -0.001 0.000 0.255 494 D C 1.102 177.248 176.300 -0.257 0.000 1.314 494 D CA -0.059 53.857 54.000 -0.140 0.000 0.900 494 D CB 0.178 40.970 40.800 -0.013 0.000 1.072 494 D HN 0.313 nan 8.370 nan 0.000 0.487 495 N N 0.516 119.054 118.700 -0.269 0.000 2.348 495 N HA -0.114 4.626 4.740 -0.001 0.000 0.185 495 N C 0.589 175.714 175.510 -0.641 0.000 1.019 495 N CA 0.670 53.486 53.050 -0.389 0.000 0.880 495 N CB 0.074 38.424 38.487 -0.228 0.000 0.965 495 N HN 0.319 nan 8.380 nan 0.000 0.437 496 N N -0.078 118.330 118.700 -0.486 0.000 2.214 496 N HA 0.044 4.783 4.740 -0.001 0.000 0.214 496 N C -0.455 174.888 175.510 -0.278 0.000 1.132 496 N CA -0.138 52.666 53.050 -0.410 0.000 0.856 496 N CB 0.195 38.604 38.487 -0.130 0.000 1.020 496 N HN 0.159 nan 8.380 nan 0.000 0.509 497 Y N -0.940 119.332 120.300 -0.047 0.000 4.538 497 Y HA -0.351 4.199 4.550 -0.000 0.000 0.225 497 Y C 1.633 177.577 175.900 0.074 0.000 1.074 497 Y CA 0.264 58.343 58.100 -0.036 0.000 1.942 497 Y CB -2.384 35.969 38.460 -0.179 0.000 1.618 497 Y HN 0.153 nan 8.280 nan 0.000 0.642 498 A N -0.469 122.435 122.820 0.140 0.000 1.902 498 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 498 A C 2.189 179.896 177.584 0.206 0.000 1.181 498 A CA 2.349 54.474 52.037 0.147 0.000 0.623 498 A CB -0.782 18.271 19.000 0.089 0.000 0.818 498 A HN 0.536 nan 8.150 nan 0.000 0.443 499 T N -1.374 113.315 114.554 0.226 0.000 2.812 499 T HA -0.139 4.211 4.350 -0.001 0.000 0.264 499 T C 1.624 176.591 174.700 0.446 0.000 1.042 499 T CA 1.010 63.291 62.100 0.301 0.000 1.140 499 T CB -0.331 68.641 68.868 0.174 0.000 0.870 499 T HN 0.691 nan 8.240 nan 0.000 0.445 500 W N 2.272 123.716 121.300 0.240 0.000 2.318 500 W HA -0.210 4.449 4.660 -0.001 0.000 0.313 500 W C 1.777 178.270 176.519 -0.042 0.000 1.221 500 W CA 1.746 59.099 57.345 0.012 0.000 1.266 500 W CB -0.974 28.461 29.460 -0.042 0.000 1.150 500 W HN 0.227 nan 8.180 nan 0.000 0.496 501 T N 0.880 115.668 114.554 0.390 0.000 2.777 501 T HA -0.237 4.113 4.350 -0.001 0.000 0.266 501 T C 1.494 176.275 174.700 0.134 0.000 1.040 501 T CA 1.783 64.021 62.100 0.231 0.000 1.141 501 T CB -0.599 68.383 68.868 0.191 0.000 0.868 501 T HN 0.087 nan 8.240 nan 0.000 0.444 502 N N 0.293 119.099 118.700 0.176 0.000 2.289 502 N HA -0.079 4.660 4.740 -0.001 0.000 0.184 502 N C 0.944 176.469 175.510 0.026 0.000 1.016 502 N CA 0.993 54.110 53.050 0.113 0.000 0.872 502 N CB -0.278 38.305 38.487 0.160 0.000 0.973 502 N HN 0.407 nan 8.380 nan 0.000 0.433 503 Y N 0.575 120.835 120.300 -0.066 0.000 2.466 503 Y HA 0.281 4.831 4.550 -0.001 0.000 0.272 503 Y C 0.290 176.108 175.900 -0.136 0.000 1.169 503 Y CA 0.074 58.061 58.100 -0.188 0.000 1.285 503 Y CB 0.152 38.365 38.460 -0.412 0.000 1.078 503 Y HN -0.065 nan 8.280 nan 0.000 0.523 504 R N 0.267 120.750 120.500 -0.029 0.000 3.516 504 R HA -0.266 4.073 4.340 -0.001 0.000 0.271 504 R C -0.232 175.979 176.300 -0.148 0.000 1.098 504 R CA 0.597 56.668 56.100 -0.048 0.000 0.732 504 R CB -2.242 28.071 30.300 0.022 0.000 1.152 504 R HN 0.296 nan 8.270 nan 0.000 0.455 505 N N 0.861 119.231 118.700 -0.552 0.000 2.424 505 N HA 0.152 4.892 4.740 -0.001 0.000 0.257 505 N C 0.879 175.644 175.510 -1.241 0.000 1.250 505 N CA -0.045 52.354 53.050 -1.086 0.000 0.946 505 N CB 0.824 38.110 38.487 -2.002 0.000 1.175 505 N HN 0.314 nan 8.380 nan 0.000 0.477 506 R N -0.014 119.661 120.500 -1.375 0.000 2.591 506 R HA 0.161 4.501 4.340 -0.001 0.000 0.288 506 R C -0.812 174.847 176.300 -1.068 0.000 0.947 506 R CA -0.086 55.421 56.100 -0.988 0.000 1.085 506 R CB 0.302 30.040 30.300 -0.936 0.000 1.618 506 R HN 0.595 nan 8.270 nan 0.000 0.524 507 Y N -1.228 118.527 120.300 -0.908 0.000 2.609 507 Y HA 0.496 5.045 4.550 -0.001 0.000 0.342 507 Y C -0.794 174.906 175.900 -0.334 0.000 1.058 507 Y CA -1.078 56.765 58.100 -0.428 0.000 1.055 507 Y CB 1.241 39.526 38.460 -0.291 0.000 1.292 507 Y HN -0.126 nan 8.280 nan 0.000 0.476 508 W N 3.883 125.367 121.300 0.307 0.000 2.471 508 W HA 0.392 5.052 4.660 -0.001 0.000 0.318 508 W C -2.646 174.004 176.519 0.218 0.000 1.034 508 W CA -1.675 55.840 57.345 0.284 0.000 1.224 508 W CB 1.839 31.457 29.460 0.263 0.000 1.335 508 W HN 0.289 nan 8.180 nan 0.000 0.452 509 P HA 0.670 nan 4.420 nan 0.000 0.280 509 P C -1.210 176.252 177.300 0.270 0.000 1.272 509 P CA -0.347 63.000 63.100 0.413 0.000 0.819 509 P CB 2.437 34.358 31.700 0.367 0.000 1.122 510 A N 0.283 123.288 122.820 0.307 0.000 2.547 510 A HA 0.606 4.925 4.320 -0.001 0.000 0.297 510 A C -1.173 176.670 177.584 0.433 0.000 1.056 510 A CA -0.535 51.665 52.037 0.271 0.000 0.688 510 A CB 1.483 20.477 19.000 -0.011 0.000 1.282 510 A HN 0.534 nan 8.150 nan 0.000 0.400 511 E N 0.191 120.580 120.200 0.315 0.000 2.314 511 E HA 0.549 4.899 4.350 -0.001 0.000 0.272 511 E C -2.069 174.639 176.600 0.180 0.000 0.884 511 E CA -0.431 56.176 56.400 0.345 0.000 0.753 511 E CB 2.343 32.218 29.700 0.291 0.000 1.213 511 E HN 0.550 nan 8.360 nan 0.000 0.432 512 Y N 1.363 121.805 120.300 0.237 0.000 2.338 512 Y HA 0.337 4.887 4.550 -0.001 0.000 0.333 512 Y C -0.697 175.315 175.900 0.186 0.000 0.968 512 Y CA -0.882 57.349 58.100 0.218 0.000 1.123 512 Y CB 1.264 39.939 38.460 0.359 0.000 1.165 512 Y HN 0.342 nan 8.280 nan 0.000 0.452 513 L N 5.530 126.916 121.223 0.272 0.000 2.272 513 L HA 0.639 4.979 4.340 -0.001 0.000 0.289 513 L C -0.998 175.974 176.870 0.169 0.000 1.032 513 L CA -0.513 54.448 54.840 0.201 0.000 0.810 513 L CB 0.313 42.477 42.059 0.176 0.000 1.205 513 L HN 0.512 nan 8.230 nan 0.000 0.422 514 I N 4.406 125.061 120.570 0.142 0.000 2.404 514 I HA 0.336 4.506 4.170 -0.001 0.000 0.293 514 I C -0.354 175.803 176.117 0.066 0.000 0.992 514 I CA -0.903 60.466 61.300 0.115 0.000 1.149 514 I CB 1.607 39.688 38.000 0.135 0.000 1.315 514 I HN 0.640 nan 8.210 nan 0.000 0.446 515 D N 5.106 125.533 120.400 0.046 0.000 2.433 515 D HA 0.223 4.863 4.640 -0.001 0.000 0.255 515 D C 1.095 177.409 176.300 0.024 0.000 1.226 515 D CA -0.562 53.450 54.000 0.020 0.000 1.015 515 D CB 0.881 41.686 40.800 0.007 0.000 1.091 515 D HN 0.535 nan 8.370 nan 0.000 0.527 516 A N -0.515 122.312 122.820 0.011 0.000 2.131 516 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 516 A C 1.889 179.484 177.584 0.018 0.000 1.158 516 A CA 2.108 54.154 52.037 0.014 0.000 0.665 516 A CB -1.232 17.771 19.000 0.004 0.000 0.795 516 A HN 0.741 nan 8.150 nan 0.000 0.460 517 T N -5.019 109.545 114.554 0.017 0.000 3.107 517 T HA 0.401 4.750 4.350 -0.001 0.000 0.249 517 T C 1.283 175.999 174.700 0.026 0.000 1.096 517 T CA 1.073 63.184 62.100 0.018 0.000 1.012 517 T CB 0.015 68.890 68.868 0.012 0.000 0.977 517 T HN 1.682 nan 8.240 nan 0.000 0.527 518 G N 0.788 109.609 108.800 0.036 0.000 2.132 518 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.234 518 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.234 518 G C 0.034 174.963 174.900 0.048 0.000 0.989 518 G CA 0.067 45.195 45.100 0.048 0.000 0.676 518 G HN 0.727 nan 8.290 nan 0.000 0.522 519 T N 0.740 115.320 114.554 0.042 0.000 2.829 519 T HA 0.544 4.894 4.350 -0.001 0.000 0.282 519 T C 0.632 175.367 174.700 0.059 0.000 0.990 519 T CA -0.424 61.700 62.100 0.040 0.000 1.028 519 T CB 2.412 71.295 68.868 0.024 0.000 0.951 519 T HN 0.449 nan 8.240 nan 0.000 0.460 520 V N 4.940 124.897 119.914 0.071 0.000 2.572 520 V HA 0.199 4.318 4.120 -0.001 0.000 0.291 520 V C 1.157 177.294 176.094 0.072 0.000 1.039 520 V CA -0.016 62.347 62.300 0.106 0.000 1.055 520 V CB 0.616 32.519 31.823 0.135 0.000 0.969 520 V HN 0.778 nan 8.190 nan 0.000 0.482 521 R N 2.040 122.590 120.500 0.083 0.000 2.487 521 R HA 0.258 4.597 4.340 -0.001 0.000 0.272 521 R C -0.084 176.283 176.300 0.111 0.000 0.928 521 R CA -0.112 56.026 56.100 0.063 0.000 1.077 521 R CB 0.275 30.597 30.300 0.036 0.000 1.265 521 R HN 0.881 nan 8.270 nan 0.000 0.537 522 H N -0.286 118.771 119.070 -0.021 0.000 3.087 522 H HA 0.519 5.074 4.556 -0.001 0.000 0.348 522 H C -1.520 173.756 175.328 -0.087 0.000 1.092 522 H CA -0.443 55.569 56.048 -0.060 0.000 1.285 522 H CB 1.072 30.801 29.762 -0.056 0.000 1.875 522 H HN -0.092 nan 8.280 nan 0.000 0.512 523 I N 4.725 124.942 120.570 -0.588 0.000 2.499 523 I HA 0.335 4.505 4.170 -0.001 0.000 0.288 523 I C -0.924 174.710 176.117 -0.804 0.000 1.048 523 I CA -0.730 60.156 61.300 -0.689 0.000 1.062 523 I CB 2.024 39.607 38.000 -0.696 0.000 1.238 523 I HN 0.416 nan 8.210 nan 0.000 0.426 524 K N 6.226 126.269 120.400 -0.595 0.000 2.545 524 K HA 0.526 4.846 4.320 -0.001 0.000 0.252 524 K C -1.716 174.871 176.600 -0.023 0.000 0.948 524 K CA -0.495 55.576 56.287 -0.360 0.000 0.827 524 K CB 1.404 33.771 32.500 -0.222 0.000 1.128 524 K HN 0.241 nan 8.250 nan 0.000 0.429 525 F N 2.213 122.034 119.950 -0.215 0.000 2.408 525 F HA 0.581 5.107 4.527 -0.001 0.000 0.344 525 F C 1.028 176.716 175.800 -0.188 0.000 1.112 525 F CA -0.386 57.516 58.000 -0.164 0.000 1.096 525 F CB 1.234 40.149 39.000 -0.142 0.000 1.129 525 F HN 0.827 nan 8.300 nan 0.000 0.486 526 G N 2.572 111.403 108.800 0.051 0.000 2.707 526 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.686 526 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.686 526 G C -0.775 174.136 174.900 0.017 0.000 1.315 526 G CA -0.955 44.136 45.100 -0.015 0.000 0.832 526 G HN 0.797 nan 8.290 nan 0.000 0.573 527 E N 0.258 120.472 120.200 0.023 0.000 2.289 527 E HA 0.540 4.889 4.350 -0.001 0.000 0.278 527 E C 0.747 177.270 176.600 -0.128 0.000 1.032 527 E CA 0.691 57.095 56.400 0.006 0.000 0.854 527 E CB 0.625 30.381 29.700 0.094 0.000 1.046 527 E HN 2.295 nan 8.360 nan 0.000 0.409 528 G N 3.440 111.997 108.800 -0.406 0.000 2.371 528 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.663 528 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.663 528 G C -0.862 173.648 174.900 -0.651 0.000 1.311 528 G CA -0.399 44.371 45.100 -0.551 0.000 0.985 528 G HN 0.696 nan 8.290 nan 0.000 0.566 529 D N -1.168 118.984 120.400 -0.414 0.000 2.699 529 D HA -0.186 4.454 4.640 -0.001 0.000 0.239 529 D C 1.045 177.253 176.300 -0.153 0.000 1.136 529 D CA 1.568 55.448 54.000 -0.200 0.000 0.668 529 D CB -1.150 39.589 40.800 -0.103 0.000 1.060 529 D HN 0.608 nan 8.370 nan 0.000 0.429 530 Y N 0.263 120.608 120.300 0.074 0.000 2.181 530 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 530 Y C 2.341 178.427 175.900 0.311 0.000 1.146 530 Y CA 1.280 59.514 58.100 0.224 0.000 1.164 530 Y CB -0.188 38.275 38.460 0.004 0.000 0.982 530 Y HN 0.128 nan 8.280 nan 0.000 0.515 531 N N -0.163 118.726 118.700 0.316 0.000 2.223 531 N HA -0.140 4.599 4.740 -0.001 0.000 0.185 531 N C 1.884 177.447 175.510 0.088 0.000 1.016 531 N CA 1.221 54.398 53.050 0.211 0.000 0.863 531 N CB -0.699 37.881 38.487 0.156 0.000 0.983 531 N HN 0.170 nan 8.380 nan 0.000 0.429 532 V N 0.727 120.675 119.914 0.056 0.000 2.295 532 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 532 V C 2.133 178.150 176.094 -0.128 0.000 1.049 532 V CA 1.913 64.199 62.300 -0.023 0.000 1.024 532 V CB -0.988 30.839 31.823 0.007 0.000 0.648 532 V HN 0.344 nan 8.190 nan 0.000 0.447 533 T N -0.584 113.933 114.554 -0.062 0.000 2.737 533 T HA -0.206 4.143 4.350 -0.001 0.000 0.265 533 T C 1.885 176.342 174.700 -0.406 0.000 1.038 533 T CA 1.664 63.639 62.100 -0.209 0.000 1.144 533 T CB -0.200 68.735 68.868 0.110 0.000 0.866 533 T HN 0.635 nan 8.240 nan 0.000 0.434 534 E N 0.549 120.525 120.200 -0.373 0.000 2.118 534 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 534 E C 2.064 178.458 176.600 -0.344 0.000 0.992 534 E CA 1.367 57.431 56.400 -0.559 0.000 0.804 534 E CB -0.119 29.490 29.700 -0.152 0.000 0.741 534 E HN 0.341 nan 8.360 nan 0.000 0.458 535 T N 1.142 115.574 114.554 -0.203 0.000 2.746 535 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 535 T C 1.756 176.319 174.700 -0.229 0.000 1.039 535 T CA 1.201 63.199 62.100 -0.169 0.000 1.142 535 T CB -0.110 68.694 68.868 -0.108 0.000 0.866 535 T HN 0.183 nan 8.240 nan 0.000 0.444 536 L N 0.511 121.557 121.223 -0.295 0.000 2.156 536 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 536 L C 2.626 179.319 176.870 -0.294 0.000 1.095 536 L CA 0.609 55.272 54.840 -0.296 0.000 0.770 536 L CB -0.671 41.145 42.059 -0.406 0.000 0.914 536 L HN 0.140 nan 8.230 nan 0.000 0.439 537 V N 0.234 119.921 119.914 -0.378 0.000 2.295 537 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 537 V C 2.647 178.482 176.094 -0.431 0.000 1.049 537 V CA 1.817 63.873 62.300 -0.407 0.000 1.024 537 V CB -0.601 30.877 31.823 -0.575 0.000 0.648 537 V HN 0.426 nan 8.190 nan 0.000 0.447 538 R N -0.522 119.705 120.500 -0.454 0.000 2.081 538 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 538 R C 2.428 178.583 176.300 -0.243 0.000 1.131 538 R CA 1.584 57.447 56.100 -0.395 0.000 0.960 538 R CB -0.340 29.790 30.300 -0.283 0.000 0.856 538 R HN 0.589 nan 8.270 nan 0.000 0.436 539 Q N 0.397 120.077 119.800 -0.200 0.000 2.084 539 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 539 Q C 2.157 178.081 176.000 -0.127 0.000 0.978 539 Q CA 1.223 56.941 55.803 -0.141 0.000 0.844 539 Q CB -0.018 28.644 28.738 -0.127 0.000 0.898 539 Q HN 0.362 nan 8.270 nan 0.000 0.426 540 L N 0.153 121.288 121.223 -0.145 0.000 2.156 540 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 540 L C 2.165 178.972 176.870 -0.105 0.000 1.095 540 L CA 0.590 55.364 54.840 -0.109 0.000 0.770 540 L CB -0.260 41.739 42.059 -0.101 0.000 0.914 540 L HN 0.272 nan 8.230 nan 0.000 0.439 541 L N -0.233 120.900 121.223 -0.150 0.000 2.093 541 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 541 L C 2.243 179.061 176.870 -0.088 0.000 1.085 541 L CA 1.259 56.022 54.840 -0.128 0.000 0.755 541 L CB -0.473 41.467 42.059 -0.198 0.000 0.904 541 L HN 0.348 nan 8.230 nan 0.000 0.435 542 N N -0.169 118.475 118.700 -0.093 0.000 2.216 542 N HA -0.178 4.562 4.740 -0.001 0.000 0.183 542 N C 1.455 176.936 175.510 -0.049 0.000 1.017 542 N CA 1.074 54.087 53.050 -0.063 0.000 0.861 542 N CB 0.094 38.543 38.487 -0.064 0.000 0.986 542 N HN 0.134 nan 8.380 nan 0.000 0.428 543 D N -0.220 120.148 120.400 -0.053 0.000 2.178 543 D HA -0.045 4.595 4.640 -0.001 0.000 0.201 543 D C 1.682 177.964 176.300 -0.030 0.000 0.980 543 D CA 1.126 55.103 54.000 -0.039 0.000 0.842 543 D CB -0.370 40.406 40.800 -0.041 0.000 0.948 543 D HN 0.430 nan 8.370 nan 0.000 0.472 544 A N 0.160 122.961 122.820 -0.032 0.000 1.929 544 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 544 A C 1.060 178.634 177.584 -0.017 0.000 1.176 544 A CA 0.981 53.006 52.037 -0.021 0.000 0.628 544 A CB 0.167 19.155 19.000 -0.020 0.000 0.816 544 A HN 0.038 nan 8.150 nan 0.000 0.444 545 K N 0.277 120.665 120.400 -0.021 0.000 2.752 545 K HA 0.297 4.617 4.320 -0.001 0.000 0.199 545 K C -3.043 173.547 176.600 -0.018 0.000 1.069 545 K CA -1.926 54.352 56.287 -0.015 0.000 1.033 545 K CB 1.524 34.018 32.500 -0.011 0.000 1.229 545 K HN 0.054 nan 8.250 nan 0.000 0.572 546 P HA -0.098 nan 4.420 nan 0.000 0.260 546 P C 0.817 178.109 177.300 -0.014 0.000 1.172 546 P CA 1.243 64.333 63.100 -0.017 0.000 0.760 546 P CB 0.585 32.276 31.700 -0.015 0.000 0.773 547 G N 1.640 110.431 108.800 -0.015 0.000 2.175 547 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 547 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 547 G C 0.274 175.170 174.900 -0.007 0.000 0.982 547 G CA -0.073 45.021 45.100 -0.010 0.000 0.641 547 G HN 0.688 nan 8.290 nan 0.000 0.527 548 V N 1.233 121.142 119.914 -0.010 0.000 2.720 548 V HA 0.346 4.466 4.120 -0.001 0.000 0.307 548 V C 0.711 176.806 176.094 0.003 0.000 1.071 548 V CA 0.627 62.925 62.300 -0.004 0.000 1.199 548 V CB 0.612 32.429 31.823 -0.010 0.000 0.900 548 V HN 0.313 nan 8.190 nan 0.000 0.494 549 K N 7.132 127.540 120.400 0.013 0.000 2.211 549 K HA 0.574 4.893 4.320 -0.001 0.000 0.275 549 K C -0.926 175.700 176.600 0.044 0.000 1.024 549 K CA -0.338 55.962 56.287 0.022 0.000 0.887 549 K CB 1.349 33.860 32.500 0.018 0.000 1.084 549 K HN 0.596 nan 8.250 nan 0.000 0.463 550 L N 3.998 125.257 121.223 0.059 0.000 2.333 550 L HA 0.542 4.881 4.340 -0.001 0.000 0.269 550 L C -1.769 175.166 176.870 0.109 0.000 1.010 550 L CA -2.132 52.779 54.840 0.119 0.000 0.818 550 L CB 1.392 43.541 42.059 0.149 0.000 1.306 550 L HN 0.545 nan 8.230 nan 0.000 0.430 551 P HA 0.160 nan 4.420 nan 0.000 0.274 551 P C -1.050 176.302 177.300 0.086 0.000 1.256 551 P CA -0.661 62.473 63.100 0.058 0.000 0.795 551 P CB 0.646 32.345 31.700 -0.003 0.000 1.038 552 Q N 0.135 119.969 119.800 0.057 0.000 2.474 552 Q HA 0.174 4.513 4.340 -0.001 0.000 0.256 552 Q C -1.917 174.143 176.000 0.100 0.000 1.048 552 Q CA -1.159 54.688 55.803 0.073 0.000 0.922 552 Q CB -0.975 27.794 28.738 0.050 0.000 1.288 552 Q HN 0.343 nan 8.270 nan 0.000 0.484 553 P HA -0.059 nan 4.420 nan 0.000 0.264 553 P C 0.512 177.911 177.300 0.165 0.000 1.183 553 P CA 0.436 63.652 63.100 0.193 0.000 0.763 553 P CB 0.536 32.340 31.700 0.172 0.000 0.807 554 S N 2.570 118.400 115.700 0.216 0.000 2.419 554 S HA -0.151 4.319 4.470 -0.001 0.000 0.235 554 S C 1.824 176.512 174.600 0.146 0.000 1.019 554 S CA 1.783 60.075 58.200 0.153 0.000 0.982 554 S CB -0.786 62.550 63.200 0.227 0.000 0.789 554 S HN 0.593 nan 8.310 nan 0.000 0.490 555 S N -0.039 115.806 115.700 0.243 0.000 2.465 555 S HA -0.098 4.371 4.470 -0.001 0.000 0.241 555 S C 1.694 176.369 174.600 0.124 0.000 1.000 555 S CA 1.519 59.845 58.200 0.210 0.000 0.964 555 S CB -1.180 62.178 63.200 0.263 0.000 0.763 555 S HN 0.557 nan 8.310 nan 0.000 0.512 556 T N 2.129 116.743 114.554 0.100 0.000 2.915 556 T HA -0.037 4.313 4.350 -0.001 0.000 0.269 556 T C 1.793 176.514 174.700 0.037 0.000 1.071 556 T CA 1.736 63.875 62.100 0.065 0.000 1.132 556 T CB -0.474 68.427 68.868 0.055 0.000 0.878 556 T HN 0.882 nan 8.240 nan 0.000 0.479 557 T N -1.679 112.886 114.554 0.019 0.000 3.043 557 T HA 0.210 4.560 4.350 -0.001 0.000 0.272 557 T C 0.385 175.056 174.700 -0.048 0.000 0.990 557 T CA -0.367 61.725 62.100 -0.012 0.000 0.897 557 T CB 0.378 69.233 68.868 -0.022 0.000 1.111 557 T HN 0.058 nan 8.240 nan 0.000 0.529 558 T N 5.446 119.966 114.554 -0.057 0.000 2.809 558 T HA 0.501 4.850 4.350 -0.001 0.000 0.296 558 T C -2.777 171.874 174.700 -0.081 0.000 1.015 558 T CA -1.201 60.802 62.100 -0.163 0.000 0.954 558 T CB 1.696 70.374 68.868 -0.317 0.000 0.950 558 T HN 0.175 nan 8.240 nan 0.000 0.450 559 P HA 0.190 nan 4.420 nan 0.000 0.271 559 P C -0.746 176.637 177.300 0.138 0.000 1.216 559 P CA -0.329 62.794 63.100 0.037 0.000 0.776 559 P CB 0.842 32.551 31.700 0.015 0.000 0.881 560 D N 2.887 123.411 120.400 0.206 0.000 2.393 560 D HA 0.125 4.764 4.640 -0.001 0.000 0.232 560 D C 0.443 176.864 176.300 0.201 0.000 1.192 560 D CA -0.204 53.958 54.000 0.269 0.000 0.882 560 D CB -0.120 40.829 40.800 0.249 0.000 1.038 560 D HN 0.254 nan 8.370 nan 0.000 0.499 561 L N 3.108 124.459 121.223 0.213 0.000 2.848 561 L HA 0.164 4.504 4.340 -0.001 0.000 0.240 561 L C 0.622 177.591 176.870 0.165 0.000 1.232 561 L CA -0.248 54.684 54.840 0.154 0.000 1.031 561 L CB -0.056 42.074 42.059 0.119 0.000 1.338 561 L HN 0.182 nan 8.230 nan 0.000 0.509 562 T N 1.526 116.195 114.554 0.191 0.000 2.853 562 T HA 0.184 4.534 4.350 -0.001 0.000 0.298 562 T C -1.960 172.810 174.700 0.118 0.000 0.978 562 T CA -0.641 61.555 62.100 0.160 0.000 1.152 562 T CB 0.545 69.493 68.868 0.133 0.000 0.914 562 T HN 0.026 nan 8.240 nan 0.000 0.539 563 P HA 0.289 nan 4.420 nan 0.000 0.274 563 P C 0.094 177.441 177.300 0.079 0.000 1.246 563 P CA -0.791 62.368 63.100 0.099 0.000 0.795 563 P CB 0.514 32.285 31.700 0.118 0.000 1.006 564 R N 1.025 121.565 120.500 0.067 0.000 2.623 564 R HA 0.333 4.672 4.340 -0.001 0.000 0.271 564 R C 0.650 176.990 176.300 0.067 0.000 1.043 564 R CA 0.365 56.500 56.100 0.059 0.000 1.083 564 R CB -0.790 29.543 30.300 0.054 0.000 0.974 564 R HN 0.614 nan 8.270 nan 0.000 0.436 565 A N 2.968 125.822 122.820 0.057 0.000 2.916 565 A HA 0.485 4.805 4.320 -0.001 0.000 0.254 565 A C 0.883 178.507 177.584 0.066 0.000 1.544 565 A CA 0.504 52.576 52.037 0.057 0.000 1.224 565 A CB -0.594 18.427 19.000 0.035 0.000 1.012 565 A HN 1.205 nan 8.150 nan 0.000 0.636 566 A N 0.374 123.248 122.820 0.091 0.000 2.663 566 A HA 0.539 4.858 4.320 -0.001 0.000 0.273 566 A C 0.063 177.758 177.584 0.185 0.000 0.932 566 A CA -0.310 51.797 52.037 0.117 0.000 1.055 566 A CB -0.051 19.030 19.000 0.135 0.000 1.206 566 A HN 0.441 nan 8.150 nan 0.000 0.485 567 L N 0.069 121.366 121.223 0.122 0.000 2.439 567 L HA 0.363 4.702 4.340 -0.001 0.000 0.259 567 L C 0.717 177.582 176.870 -0.009 0.000 1.129 567 L CA -0.658 54.228 54.840 0.076 0.000 0.803 567 L CB 0.625 42.739 42.059 0.091 0.000 1.161 567 L HN 0.169 nan 8.230 nan 0.000 0.462 568 T N 1.819 116.225 114.554 -0.247 0.000 2.934 568 T HA 0.083 4.432 4.350 -0.001 0.000 0.306 568 T C -2.180 172.430 174.700 -0.150 0.000 1.042 568 T CA -0.490 61.409 62.100 -0.336 0.000 1.145 568 T CB 0.348 68.740 68.868 -0.794 0.000 0.982 568 T HN 0.339 nan 8.240 nan 0.000 0.544 569 P HA 0.103 nan 4.420 nan 0.000 0.270 569 P C -0.014 177.409 177.300 0.205 0.000 1.223 569 P CA -0.460 62.713 63.100 0.121 0.000 0.785 569 P CB 0.371 32.137 31.700 0.110 0.000 0.923 570 E N 0.706 120.988 120.200 0.137 0.000 2.694 570 E HA -0.034 4.316 4.350 -0.001 0.000 0.250 570 E C -0.603 175.875 176.600 -0.203 0.000 0.963 570 E CA 0.493 56.864 56.400 -0.048 0.000 0.949 570 E CB -0.148 29.377 29.700 -0.292 0.000 0.911 570 E HN 0.286 nan 8.360 nan 0.000 0.500 571 T N 6.086 120.621 114.554 -0.031 0.000 3.005 571 T HA 0.175 4.524 4.350 -0.001 0.000 0.323 571 T C -0.938 173.691 174.700 -0.120 0.000 1.131 571 T CA -0.265 61.842 62.100 0.012 0.000 0.977 571 T CB -0.322 68.698 68.868 0.253 0.000 1.055 571 T HN 0.266 nan 8.240 nan 0.000 0.562 572 Y N 0.814 121.141 120.300 0.047 0.000 2.304 572 Y HA 0.328 4.877 4.550 -0.001 0.000 0.327 572 Y C 0.752 176.564 175.900 -0.146 0.000 1.209 572 Y CA -1.118 57.028 58.100 0.076 0.000 1.299 572 Y CB 0.460 38.989 38.460 0.115 0.000 1.249 572 Y HN 0.540 nan 8.280 nan 0.000 0.519 573 F N -0.137 119.889 119.950 0.125 0.000 2.682 573 F HA 0.300 4.827 4.527 -0.001 0.000 0.308 573 F C 1.415 177.318 175.800 0.172 0.000 1.093 573 F CA -0.537 57.483 58.000 0.034 0.000 1.244 573 F CB 0.068 38.956 39.000 -0.187 0.000 1.052 573 F HN 0.628 nan 8.300 nan 0.000 0.573 574 G N 0.420 109.413 108.800 0.322 0.000 2.398 574 G HA2 0.266 4.226 3.960 -0.001 0.000 0.246 574 G HA3 0.266 4.226 3.960 -0.001 0.000 0.246 574 G C 1.046 176.011 174.900 0.109 0.000 1.289 574 G CA -0.307 44.918 45.100 0.209 0.000 0.869 574 G HN 0.050 nan 8.290 nan 0.000 0.543 575 V N 3.076 122.960 119.914 -0.049 0.000 2.380 575 V HA -0.162 3.958 4.120 -0.001 0.000 0.251 575 V C 2.755 178.716 176.094 -0.222 0.000 1.063 575 V CA 2.496 64.705 62.300 -0.151 0.000 1.055 575 V CB -0.680 30.809 31.823 -0.558 0.000 0.657 575 V HN 0.830 nan 8.190 nan 0.000 0.455 576 G N -1.526 107.107 108.800 -0.277 0.000 2.880 576 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.209 576 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.209 576 G C 1.474 176.347 174.900 -0.045 0.000 1.157 576 G CA 0.068 45.145 45.100 -0.039 0.000 0.779 576 G HN 0.470 nan 8.290 nan 0.000 0.539 577 K N -0.447 119.899 120.400 -0.090 0.000 2.399 577 K HA 0.216 4.536 4.320 -0.001 0.000 0.196 577 K C 0.640 177.171 176.600 -0.115 0.000 1.103 577 K CA -0.249 55.906 56.287 -0.219 0.000 0.986 577 K CB 1.117 33.333 32.500 -0.474 0.000 0.952 577 K HN 0.089 nan 8.250 nan 0.000 0.541 578 V N 2.574 122.465 119.914 -0.040 0.000 2.625 578 V HA -0.073 4.047 4.120 -0.001 0.000 0.305 578 V C 0.799 176.886 176.094 -0.011 0.000 1.055 578 V CA 0.777 63.056 62.300 -0.035 0.000 1.209 578 V CB 0.989 32.612 31.823 -0.333 0.000 0.877 578 V HN 0.208 nan 8.190 nan 0.000 0.489 579 V N 2.397 122.355 119.914 0.073 0.000 3.426 579 V HA 0.387 4.506 4.120 -0.001 0.000 0.279 579 V C 0.660 176.770 176.094 0.027 0.000 1.544 579 V CA 0.642 62.976 62.300 0.056 0.000 1.017 579 V CB 0.257 32.149 31.823 0.115 0.000 0.821 579 V HN 0.904 nan 8.190 nan 0.000 0.432 580 N N 0.005 118.727 118.700 0.036 0.000 2.517 580 N HA 0.159 4.899 4.740 -0.001 0.000 0.285 580 N C -0.617 174.755 175.510 -0.231 0.000 1.528 580 N CA -0.446 52.587 53.050 -0.028 0.000 0.892 580 N CB -0.019 38.504 38.487 0.060 0.000 1.356 580 N HN 0.580 nan 8.380 nan 0.000 0.495 581 Y N 1.194 121.165 120.300 -0.549 0.000 2.436 581 Y HA 0.566 5.116 4.550 -0.001 0.000 0.343 581 Y C 1.081 176.645 175.900 -0.560 0.000 1.008 581 Y CA -0.438 57.033 58.100 -1.049 0.000 1.241 581 Y CB 0.767 38.651 38.460 -0.959 0.000 1.153 581 Y HN 0.240 nan 8.280 nan 0.000 0.521 582 G N 3.397 111.612 108.800 -0.975 0.000 3.393 582 G HA2 0.106 4.066 3.960 -0.001 0.000 0.255 582 G HA3 0.106 4.066 3.960 -0.001 0.000 0.255 582 G C 1.234 175.685 174.900 -0.748 0.000 1.097 582 G CA 0.194 44.888 45.100 -0.677 0.000 0.780 582 G HN 0.931 nan 8.290 nan 0.000 0.540 583 G N 0.258 108.236 108.800 -1.371 0.000 2.534 583 G HA2 0.386 4.345 3.960 -0.001 0.000 0.217 583 G HA3 0.386 4.345 3.960 -0.001 0.000 0.217 583 G C 1.032 175.723 174.900 -0.349 0.000 1.128 583 G CA 0.625 45.301 45.100 -0.708 0.000 0.784 583 G HN 1.346 nan 8.290 nan 0.000 0.542 584 G N -1.566 106.974 108.800 -0.434 0.000 2.728 584 G HA2 0.453 4.413 3.960 -0.001 0.000 0.686 584 G HA3 0.453 4.413 3.960 -0.001 0.000 0.686 584 G C 0.533 175.525 174.900 0.153 0.000 1.337 584 G CA 0.116 45.169 45.100 -0.078 0.000 0.861 584 G HN 2.159 nan 8.290 nan 0.000 0.597 585 G N -0.367 108.526 108.800 0.155 0.000 2.627 585 G HA2 0.494 4.454 3.960 -0.001 0.000 0.214 585 G HA3 0.494 4.454 3.960 -0.001 0.000 0.214 585 G C 0.507 175.555 174.900 0.247 0.000 1.331 585 G CA 0.856 46.063 45.100 0.178 0.000 0.891 585 G HN 2.759 nan 8.290 nan 0.000 0.539 586 A N -0.886 122.042 122.820 0.181 0.000 2.340 586 A HA 0.664 4.983 4.320 -0.001 0.000 0.268 586 A C -0.413 177.310 177.584 0.233 0.000 1.100 586 A CA 0.469 52.606 52.037 0.168 0.000 0.803 586 A CB 0.860 19.905 19.000 0.074 0.000 1.043 586 A HN 1.950 nan 8.150 nan 0.000 0.488 587 Y N 1.641 121.971 120.300 0.049 0.000 2.490 587 Y HA 0.259 4.808 4.550 -0.001 0.000 0.346 587 Y C -0.841 175.039 175.900 -0.033 0.000 1.023 587 Y CA -0.800 57.274 58.100 -0.043 0.000 1.142 587 Y CB 0.427 38.739 38.460 -0.246 0.000 1.126 587 Y HN 0.725 nan 8.280 nan 0.000 0.647 588 D N 1.522 121.917 120.400 -0.008 0.000 2.384 588 D HA 0.138 4.777 4.640 -0.001 0.000 0.250 588 D C -0.402 175.855 176.300 -0.071 0.000 1.029 588 D CA -0.578 53.415 54.000 -0.012 0.000 0.990 588 D CB 1.439 42.255 40.800 0.027 0.000 1.175 588 D HN 0.635 nan 8.370 nan 0.000 0.532 589 E N -0.450 119.728 120.200 -0.037 0.000 2.383 589 E HA 0.454 4.804 4.350 -0.001 0.000 0.264 589 E C 0.271 176.888 176.600 0.028 0.000 1.050 589 E CA -0.625 55.769 56.400 -0.009 0.000 0.896 589 E CB 0.769 30.520 29.700 0.086 0.000 0.982 589 E HN 0.558 nan 8.360 nan 0.000 0.424 590 G N 0.926 109.745 108.800 0.032 0.000 2.353 590 G HA2 0.048 4.008 3.960 -0.001 0.000 0.424 590 G HA3 0.048 4.008 3.960 -0.001 0.000 0.424 590 G C -1.009 173.925 174.900 0.057 0.000 1.320 590 G CA -0.373 44.752 45.100 0.042 0.000 0.995 590 G HN 0.635 nan 8.290 nan 0.000 0.580 591 S N -0.686 115.048 115.700 0.056 0.000 2.554 591 S HA 0.952 5.421 4.470 -0.001 0.000 0.278 591 S C 0.406 175.052 174.600 0.076 0.000 1.242 591 S CA 1.035 59.285 58.200 0.084 0.000 1.051 591 S CB 0.930 64.160 63.200 0.050 0.000 0.986 591 S HN 2.299 nan 8.310 nan 0.000 0.502 592 A N 3.258 126.164 122.820 0.143 0.000 2.586 592 A HA 0.687 5.007 4.320 -0.001 0.000 0.290 592 A C -1.539 176.090 177.584 0.075 0.000 1.086 592 A CA -0.618 51.422 52.037 0.005 0.000 0.665 592 A CB 0.976 19.851 19.000 -0.210 0.000 1.279 592 A HN 0.716 nan 8.150 nan 0.000 0.423 593 V N 0.700 120.553 119.914 -0.102 0.000 2.483 593 V HA 0.700 4.819 4.120 -0.001 0.000 0.295 593 V C -0.891 175.132 176.094 -0.119 0.000 1.035 593 V CA -0.107 62.218 62.300 0.042 0.000 0.896 593 V CB 0.863 32.693 31.823 0.012 0.000 0.986 593 V HN 0.664 nan 8.190 nan 0.000 0.447 594 F N 1.637 121.694 119.950 0.178 0.000 2.618 594 F HA 0.722 5.249 4.527 -0.001 0.000 0.332 594 F C 0.064 175.948 175.800 0.141 0.000 1.061 594 F CA -0.847 57.266 58.000 0.189 0.000 0.974 594 F CB 1.696 40.854 39.000 0.264 0.000 1.310 594 F HN 0.384 nan 8.300 nan 0.000 0.491 595 D N -0.755 119.857 120.400 0.353 0.000 2.609 595 D HA 0.231 4.870 4.640 -0.001 0.000 0.239 595 D C -1.408 175.072 176.300 0.299 0.000 1.229 595 D CA -0.440 53.671 54.000 0.185 0.000 0.808 595 D CB 1.836 42.703 40.800 0.112 0.000 1.448 595 D HN 0.422 nan 8.370 nan 0.000 0.433 596 Y N 1.171 121.569 120.300 0.164 0.000 2.411 596 Y HA 0.210 4.760 4.550 -0.001 0.000 0.333 596 Y C -1.130 174.811 175.900 0.068 0.000 1.186 596 Y CA -1.429 56.740 58.100 0.115 0.000 1.381 596 Y CB 0.650 39.171 38.460 0.101 0.000 1.273 596 Y HN 0.145 nan 8.280 nan 0.000 0.546 597 P HA 0.131 nan 4.420 nan 0.000 0.276 597 P C -2.333 175.007 177.300 0.066 0.000 1.261 597 P CA -1.441 61.706 63.100 0.077 0.000 0.800 597 P CB 0.753 32.445 31.700 -0.013 0.000 1.066 598 P HA -0.086 nan 4.420 nan 0.000 0.216 598 P C 0.229 177.537 177.300 0.013 0.000 1.150 598 P CA 1.506 64.625 63.100 0.031 0.000 0.837 598 P CB -0.044 31.666 31.700 0.017 0.000 0.786 599 S N -1.468 114.225 115.700 -0.011 0.000 2.575 599 S HA 0.527 4.997 4.470 -0.001 0.000 0.278 599 S C -1.205 173.357 174.600 -0.063 0.000 1.139 599 S CA -0.997 57.183 58.200 -0.033 0.000 0.954 599 S CB 1.248 64.428 63.200 -0.033 0.000 1.054 599 S HN -0.085 nan 8.310 nan 0.000 0.483 600 L N 3.512 124.686 121.223 -0.082 0.000 2.282 600 L HA 0.844 5.184 4.340 -0.001 0.000 0.288 600 L C 0.415 177.220 176.870 -0.107 0.000 1.033 600 L CA -0.268 54.501 54.840 -0.118 0.000 0.807 600 L CB 1.003 42.976 42.059 -0.144 0.000 1.209 600 L HN 1.068 nan 8.230 nan 0.000 0.423 601 A N 4.154 126.902 122.820 -0.119 0.000 2.386 601 A HA 0.651 4.971 4.320 -0.001 0.000 0.246 601 A C 0.455 177.982 177.584 -0.094 0.000 1.089 601 A CA 0.119 52.095 52.037 -0.101 0.000 0.790 601 A CB -0.136 18.800 19.000 -0.106 0.000 1.042 601 A HN 1.155 nan 8.150 nan 0.000 0.497 602 A N 0.910 123.679 122.820 -0.086 0.000 2.448 602 A HA 0.394 4.713 4.320 -0.001 0.000 0.239 602 A C 0.765 178.307 177.584 -0.069 0.000 1.080 602 A CA 0.153 52.140 52.037 -0.084 0.000 0.779 602 A CB -0.310 18.633 19.000 -0.094 0.000 1.026 602 A HN 1.232 nan 8.150 nan 0.000 0.499 603 N N -0.357 118.310 118.700 -0.055 0.000 2.707 603 N HA -0.150 4.590 4.740 -0.001 0.000 0.253 603 N C -0.463 175.053 175.510 0.009 0.000 0.998 603 N CA 1.489 54.524 53.050 -0.025 0.000 0.751 603 N CB -1.163 37.294 38.487 -0.049 0.000 0.920 603 N HN 0.612 nan 8.380 nan 0.000 0.539 604 S N -0.724 114.985 115.700 0.015 0.000 2.638 604 S HA 0.832 5.301 4.470 -0.001 0.000 0.274 604 S C -0.576 174.072 174.600 0.081 0.000 1.157 604 S CA -0.984 57.218 58.200 0.003 0.000 0.826 604 S CB 2.062 65.187 63.200 -0.126 0.000 1.139 604 S HN 0.328 nan 8.310 nan 0.000 0.474 605 F N -0.454 119.465 119.950 -0.052 0.000 2.620 605 F HA 1.014 5.540 4.527 -0.000 0.000 0.320 605 F C -0.566 175.229 175.800 -0.007 0.000 1.069 605 F CA -1.141 56.858 58.000 -0.001 0.000 0.953 605 F CB 0.913 39.970 39.000 0.095 0.000 1.322 605 F HN 0.757 nan 8.300 nan 0.000 0.479 606 A N 2.248 125.156 122.820 0.148 0.000 2.527 606 A HA 0.862 5.181 4.320 -0.001 0.000 0.293 606 A C -1.879 175.999 177.584 0.489 0.000 1.117 606 A CA -0.970 51.153 52.037 0.142 0.000 0.723 606 A CB 1.664 20.663 19.000 -0.001 0.000 1.313 606 A HN 0.896 nan 8.150 nan 0.000 0.411 607 L N 0.552 122.091 121.223 0.527 0.000 2.333 607 L HA 0.785 5.125 4.340 -0.001 0.000 0.269 607 L C 0.078 177.250 176.870 0.503 0.000 1.010 607 L CA -0.733 54.322 54.840 0.358 0.000 0.818 607 L CB 2.099 43.913 42.059 -0.408 0.000 1.306 607 L HN 0.892 nan 8.230 nan 0.000 0.430 608 R N 1.155 121.926 120.500 0.450 0.000 2.621 608 R HA 0.746 5.086 4.340 -0.001 0.000 0.284 608 R C -0.301 176.223 176.300 0.373 0.000 0.998 608 R CA 0.368 56.565 56.100 0.162 0.000 0.895 608 R CB 2.129 32.105 30.300 -0.539 0.000 1.195 608 R HN 0.832 nan 8.270 nan 0.000 0.450 609 G N 2.483 111.445 108.800 0.269 0.000 2.627 609 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.214 609 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.214 609 G C -1.325 173.730 174.900 0.258 0.000 1.331 609 G CA -0.420 44.782 45.100 0.171 0.000 0.891 609 G HN 0.728 nan 8.290 nan 0.000 0.539 610 R N -0.730 119.782 120.500 0.020 0.000 2.308 610 R HA 0.592 4.932 4.340 -0.001 0.000 0.305 610 R C -0.959 175.242 176.300 -0.165 0.000 1.053 610 R CA -0.464 55.666 56.100 0.051 0.000 0.957 610 R CB 0.526 30.809 30.300 -0.028 0.000 1.022 610 R HN 0.522 nan 8.270 nan 0.000 0.461 611 W N 2.040 123.443 121.300 0.172 0.000 3.032 611 W HA 0.562 5.222 4.660 -0.001 0.000 0.335 611 W C -0.996 175.561 176.519 0.062 0.000 1.154 611 W CA -0.646 56.732 57.345 0.055 0.000 1.204 611 W CB 2.113 31.513 29.460 -0.101 0.000 1.416 611 W HN 0.595 nan 8.180 nan 0.000 0.521 612 A N 3.600 126.558 122.820 0.229 0.000 2.285 612 A HA 0.820 5.140 4.320 -0.001 0.000 0.310 612 A C -1.228 176.411 177.584 0.091 0.000 1.266 612 A CA -0.575 51.536 52.037 0.122 0.000 0.832 612 A CB 0.257 19.288 19.000 0.051 0.000 1.163 612 A HN 0.637 nan 8.150 nan 0.000 0.499 613 L N 2.442 123.685 121.223 0.033 0.000 2.322 613 L HA 0.714 5.053 4.340 -0.001 0.000 0.279 613 L C -0.235 176.626 176.870 -0.015 0.000 1.036 613 L CA -0.767 54.042 54.840 -0.052 0.000 0.807 613 L CB 1.741 43.644 42.059 -0.260 0.000 1.226 613 L HN 0.918 nan 8.230 nan 0.000 0.433 614 D N -0.920 119.484 120.400 0.007 0.000 2.812 614 D HA 0.191 4.830 4.640 -0.001 0.000 0.318 614 D C -0.081 176.253 176.300 0.057 0.000 1.234 614 D CA -0.587 53.466 54.000 0.087 0.000 0.989 614 D CB 0.552 41.442 40.800 0.151 0.000 1.442 614 D HN 0.287 nan 8.370 nan 0.000 0.537 615 Y N -0.449 119.911 120.300 0.098 0.000 2.583 615 Y HA 0.074 4.623 4.550 -0.001 0.000 0.293 615 Y C 1.977 177.975 175.900 0.163 0.000 1.157 615 Y CA 0.579 58.747 58.100 0.114 0.000 1.315 615 Y CB 0.051 38.558 38.460 0.078 0.000 1.021 615 Y HN 0.256 nan 8.280 nan 0.000 0.536 616 Q N -0.970 119.008 119.800 0.298 0.000 2.304 616 Q HA 0.323 4.663 4.340 -0.001 0.000 0.204 616 Q C 1.158 177.354 176.000 0.325 0.000 0.936 616 Q CA 1.047 57.081 55.803 0.384 0.000 0.878 616 Q CB 0.690 29.677 28.738 0.415 0.000 0.983 616 Q HN 0.466 nan 8.270 nan 0.000 0.516 617 G N -0.508 108.350 108.800 0.098 0.000 2.348 617 G HA2 0.511 4.471 3.960 -0.001 0.000 0.296 617 G HA3 0.511 4.471 3.960 -0.001 0.000 0.296 617 G C -1.847 173.019 174.900 -0.058 0.000 1.258 617 G CA -0.176 44.906 45.100 -0.031 0.000 0.868 617 G HN 0.142 nan 8.290 nan 0.000 0.488 618 A N -0.005 122.735 122.820 -0.134 0.000 2.273 618 A HA 0.770 5.090 4.320 -0.001 0.000 0.315 618 A C -0.073 177.546 177.584 0.058 0.000 1.256 618 A CA -0.260 51.757 52.037 -0.033 0.000 0.851 618 A CB 0.848 19.771 19.000 -0.129 0.000 1.172 618 A HN 0.847 nan 8.150 nan 0.000 0.508 619 T N 1.809 116.434 114.554 0.119 0.000 2.795 619 T HA 0.339 4.689 4.350 -0.001 0.000 0.282 619 T C 0.592 175.267 174.700 -0.042 0.000 0.980 619 T CA -0.068 62.042 62.100 0.017 0.000 1.012 619 T CB 1.207 70.038 68.868 -0.062 0.000 0.936 619 T HN 0.731 nan 8.240 nan 0.000 0.457 620 S N 1.731 117.225 115.700 -0.343 0.000 2.525 620 S HA 0.006 4.476 4.470 -0.001 0.000 0.285 620 S C 0.361 174.675 174.600 -0.477 0.000 1.283 620 S CA -0.231 57.469 58.200 -0.832 0.000 1.072 620 S CB -0.009 62.798 63.200 -0.655 0.000 0.867 620 S HN 0.761 nan 8.310 nan 0.000 0.492 621 D N 2.865 122.967 120.400 -0.496 0.000 2.623 621 D HA 0.458 5.097 4.640 -0.001 0.000 0.252 621 D C 0.109 176.271 176.300 -0.229 0.000 1.294 621 D CA 0.261 54.107 54.000 -0.257 0.000 0.824 621 D CB 0.097 40.815 40.800 -0.137 0.000 1.070 621 D HN 0.686 nan 8.370 nan 0.000 0.487 622 G N -1.778 106.847 108.800 -0.290 0.000 2.550 622 G HA2 0.117 4.077 3.960 -0.001 0.000 0.293 622 G HA3 0.117 4.077 3.960 -0.001 0.000 0.293 622 G C 0.147 174.927 174.900 -0.200 0.000 1.402 622 G CA -0.704 44.274 45.100 -0.203 0.000 0.784 622 G HN -0.081 nan 8.290 nan 0.000 0.482 623 N N -0.237 118.383 118.700 -0.134 0.000 2.336 623 N HA 0.077 4.816 4.740 -0.001 0.000 0.189 623 N C 0.573 176.026 175.510 -0.094 0.000 1.113 623 N CA 0.974 53.959 53.050 -0.109 0.000 0.858 623 N CB 0.476 38.918 38.487 -0.075 0.000 0.970 623 N HN 0.703 nan 8.380 nan 0.000 0.471 624 D N -0.592 119.746 120.400 -0.102 0.000 2.431 624 D HA 0.246 4.885 4.640 -0.001 0.000 0.213 624 D C 0.426 176.688 176.300 -0.063 0.000 1.130 624 D CA -0.279 53.683 54.000 -0.063 0.000 0.834 624 D CB -0.498 40.277 40.800 -0.040 0.000 0.985 624 D HN 0.332 nan 8.370 nan 0.000 0.504 625 A N 0.435 123.148 122.820 -0.178 0.000 2.520 625 A HA 0.534 4.854 4.320 -0.001 0.000 0.245 625 A C 0.337 177.982 177.584 0.102 0.000 1.072 625 A CA 0.338 52.225 52.037 -0.250 0.000 0.761 625 A CB 0.037 18.469 19.000 -0.948 0.000 1.004 625 A HN 0.522 nan 8.150 nan 0.000 0.499 626 A N 2.414 125.524 122.820 0.483 0.000 2.594 626 A HA 0.737 5.057 4.320 -0.001 0.000 0.295 626 A C -0.875 177.119 177.584 0.684 0.000 1.071 626 A CA -0.478 51.865 52.037 0.509 0.000 0.685 626 A CB 1.022 20.221 19.000 0.331 0.000 1.285 626 A HN 0.792 nan 8.150 nan 0.000 0.405 627 I N 0.933 121.842 120.570 0.565 0.000 2.498 627 I HA 0.447 4.616 4.170 -0.001 0.000 0.290 627 I C -0.218 176.144 176.117 0.408 0.000 1.032 627 I CA -0.552 61.048 61.300 0.500 0.000 1.073 627 I CB 2.258 40.506 38.000 0.414 0.000 1.251 627 I HN 0.704 nan 8.210 nan 0.000 0.426 628 K N 6.171 126.703 120.400 0.219 0.000 2.244 628 K HA 0.696 5.015 4.320 -0.001 0.000 0.260 628 K C -1.724 174.913 176.600 0.062 0.000 0.951 628 K CA -0.613 55.634 56.287 -0.067 0.000 0.826 628 K CB 1.718 33.786 32.500 -0.720 0.000 1.108 628 K HN 0.487 nan 8.250 nan 0.000 0.433 629 L N 3.993 125.245 121.223 0.049 0.000 2.409 629 L HA 0.506 4.845 4.340 -0.001 0.000 0.272 629 L C -1.716 175.198 176.870 0.073 0.000 0.980 629 L CA -0.385 54.493 54.840 0.064 0.000 0.826 629 L CB 1.844 43.817 42.059 -0.143 0.000 1.268 629 L HN 0.624 nan 8.230 nan 0.000 0.407 630 N N 4.303 123.032 118.700 0.048 0.000 2.444 630 N HA 0.458 5.197 4.740 -0.001 0.000 0.262 630 N C -1.352 174.176 175.510 0.029 0.000 0.974 630 N CA -0.096 52.938 53.050 -0.026 0.000 0.933 630 N CB 1.238 39.683 38.487 -0.069 0.000 1.137 630 N HN 0.624 nan 8.380 nan 0.000 0.498 631 Y N -1.273 118.986 120.300 -0.068 0.000 2.665 631 Y HA 0.552 5.102 4.550 -0.000 0.000 0.336 631 Y C -0.788 175.076 175.900 -0.060 0.000 1.085 631 Y CA -1.064 56.968 58.100 -0.113 0.000 1.096 631 Y CB 1.596 39.999 38.460 -0.095 0.000 1.301 631 Y HN 0.406 nan 8.280 nan 0.000 0.493 632 H N 1.483 120.497 119.070 -0.094 0.000 3.036 632 H HA 0.757 5.313 4.556 -0.001 0.000 0.295 632 H C -1.641 173.691 175.328 0.006 0.000 1.124 632 H CA -0.060 55.926 56.048 -0.104 0.000 1.507 632 H CB 0.619 30.306 29.762 -0.124 0.000 1.591 632 H HN 1.171 nan 8.280 nan 0.000 0.510 633 A N 3.688 126.483 122.820 -0.042 0.000 2.438 633 A HA 0.233 4.553 4.320 -0.001 0.000 0.301 633 A C -0.298 177.343 177.584 0.095 0.000 1.101 633 A CA -0.385 51.664 52.037 0.020 0.000 0.621 633 A CB 1.107 20.216 19.000 0.182 0.000 1.350 633 A HN 0.546 nan 8.150 nan 0.000 0.496 634 K N -0.550 119.898 120.400 0.080 0.000 2.262 634 K HA 0.186 4.506 4.320 -0.001 0.000 0.200 634 K C -0.626 176.005 176.600 0.051 0.000 1.058 634 K CA 0.862 57.189 56.287 0.067 0.000 0.974 634 K CB 0.247 32.773 32.500 0.044 0.000 0.910 634 K HN 0.667 nan 8.250 nan 0.000 0.484 635 D N 0.713 121.130 120.400 0.028 0.000 2.342 635 D HA 0.312 4.951 4.640 -0.001 0.000 0.243 635 D C -1.181 174.972 176.300 -0.245 0.000 1.019 635 D CA -0.474 53.441 54.000 -0.140 0.000 0.864 635 D CB 2.512 43.242 40.800 -0.118 0.000 1.315 635 D HN -0.116 nan 8.370 nan 0.000 0.468 636 V N 1.842 121.435 119.914 -0.534 0.000 2.709 636 V HA 0.423 4.542 4.120 -0.001 0.000 0.308 636 V C -1.222 174.472 176.094 -0.666 0.000 1.062 636 V CA -0.756 61.227 62.300 -0.528 0.000 0.901 636 V CB 1.440 32.906 31.823 -0.594 0.000 1.003 636 V HN 0.432 nan 8.190 nan 0.000 0.425 637 Y N 3.627 123.845 120.300 -0.136 0.000 2.499 637 Y HA 0.709 5.259 4.550 -0.001 0.000 0.347 637 Y C -0.187 175.729 175.900 0.026 0.000 0.987 637 Y CA -0.773 57.304 58.100 -0.038 0.000 1.044 637 Y CB 2.223 40.648 38.460 -0.058 0.000 1.245 637 Y HN 0.571 nan 8.280 nan 0.000 0.461 638 I N 2.419 123.096 120.570 0.178 0.000 2.465 638 I HA 0.558 4.728 4.170 -0.001 0.000 0.291 638 I C -1.428 174.683 176.117 -0.009 0.000 1.014 638 I CA -0.945 60.346 61.300 -0.016 0.000 1.093 638 I CB 1.024 38.951 38.000 -0.122 0.000 1.267 638 I HN 0.391 nan 8.210 nan 0.000 0.431 639 V N 8.142 128.008 119.914 -0.080 0.000 2.385 639 V HA 0.408 4.528 4.120 -0.001 0.000 0.269 639 V C -0.203 175.902 176.094 0.019 0.000 1.043 639 V CA -0.238 62.044 62.300 -0.030 0.000 0.906 639 V CB 1.212 32.995 31.823 -0.066 0.000 0.995 639 V HN 0.513 nan 8.190 nan 0.000 0.467 640 V N 4.656 124.603 119.914 0.055 0.000 2.971 640 V HA 0.981 5.101 4.120 -0.001 0.000 0.309 640 V C 0.042 176.155 176.094 0.031 0.000 1.130 640 V CA 0.220 62.541 62.300 0.036 0.000 0.964 640 V CB 2.379 34.133 31.823 -0.115 0.000 1.029 640 V HN 0.895 nan 8.190 nan 0.000 0.427 641 G N 2.215 111.067 108.800 0.086 0.000 2.600 641 G HA2 0.889 4.849 3.960 -0.001 0.000 0.303 641 G HA3 0.889 4.849 3.960 -0.001 0.000 0.303 641 G C 0.033 174.907 174.900 -0.045 0.000 1.253 641 G CA -0.174 44.930 45.100 0.006 0.000 0.974 641 G HN 2.082 nan 8.290 nan 0.000 0.483 642 G N -1.310 107.460 108.800 -0.049 0.000 2.566 642 G HA2 0.334 4.293 3.960 -0.001 0.000 0.599 642 G HA3 0.334 4.293 3.960 -0.001 0.000 0.599 642 G C -0.491 174.369 174.900 -0.066 0.000 1.292 642 G CA -0.162 44.904 45.100 -0.056 0.000 0.922 642 G HN 1.203 nan 8.290 nan 0.000 0.514 643 T N 0.776 115.291 114.554 -0.065 0.000 2.792 643 T HA 0.870 5.220 4.350 -0.001 0.000 0.280 643 T C 0.731 175.386 174.700 -0.076 0.000 0.990 643 T CA 0.854 62.916 62.100 -0.065 0.000 0.960 643 T CB 1.308 70.147 68.868 -0.047 0.000 0.939 643 T HN 2.221 nan 8.240 nan 0.000 0.439 644 G N 1.885 110.634 108.800 -0.085 0.000 2.392 644 G HA2 0.504 4.464 3.960 -0.001 0.000 0.260 644 G HA3 0.504 4.464 3.960 -0.001 0.000 0.260 644 G C -1.371 173.473 174.900 -0.092 0.000 1.226 644 G CA -0.588 44.461 45.100 -0.086 0.000 0.913 644 G HN 0.692 nan 8.290 nan 0.000 0.483 645 T N 0.052 114.552 114.554 -0.090 0.000 2.900 645 T HA 0.651 5.001 4.350 -0.001 0.000 0.295 645 T C -1.474 173.174 174.700 -0.086 0.000 1.044 645 T CA -0.301 61.749 62.100 -0.083 0.000 0.995 645 T CB 1.981 70.814 68.868 -0.059 0.000 1.072 645 T HN 0.601 nan 8.240 nan 0.000 0.473 646 L N 2.378 123.551 121.223 -0.084 0.000 2.356 646 L HA 0.648 4.988 4.340 -0.001 0.000 0.277 646 L C -0.494 176.360 176.870 -0.027 0.000 0.996 646 L CA -0.044 54.757 54.840 -0.065 0.000 0.822 646 L CB 1.951 43.952 42.059 -0.096 0.000 1.256 646 L HN 0.660 nan 8.230 nan 0.000 0.413 647 T N 4.051 118.605 114.554 0.001 0.000 2.786 647 T HA 0.561 4.911 4.350 -0.001 0.000 0.283 647 T C -1.012 173.717 174.700 0.048 0.000 0.992 647 T CA -0.336 61.776 62.100 0.020 0.000 0.954 647 T CB 1.515 70.395 68.868 0.021 0.000 0.934 647 T HN 0.380 nan 8.240 nan 0.000 0.440 648 V N 4.792 124.734 119.914 0.047 0.000 2.555 648 V HA 0.750 4.870 4.120 -0.001 0.000 0.302 648 V C -1.050 175.080 176.094 0.059 0.000 1.038 648 V CA -0.507 61.832 62.300 0.065 0.000 0.887 648 V CB 1.757 33.614 31.823 0.057 0.000 0.991 648 V HN 0.697 nan 8.190 nan 0.000 0.434 649 V N 7.560 127.518 119.914 0.074 0.000 2.444 649 V HA 0.650 4.769 4.120 -0.001 0.000 0.294 649 V C -0.134 176.000 176.094 0.068 0.000 1.022 649 V CA -0.652 61.688 62.300 0.066 0.000 0.850 649 V CB 1.647 33.515 31.823 0.074 0.000 0.992 649 V HN 0.904 nan 8.190 nan 0.000 0.426 650 R N 3.379 123.913 120.500 0.057 0.000 2.532 650 R HA 0.340 4.680 4.340 -0.001 0.000 0.297 650 R C -0.820 175.508 176.300 0.047 0.000 0.984 650 R CA -0.451 55.687 56.100 0.062 0.000 0.884 650 R CB 1.285 31.626 30.300 0.068 0.000 1.182 650 R HN 0.822 nan 8.270 nan 0.000 0.442 651 D N 3.479 123.903 120.400 0.040 0.000 2.686 651 D HA -0.196 4.443 4.640 -0.001 0.000 0.235 651 D C 0.691 177.007 176.300 0.027 0.000 1.160 651 D CA 1.877 55.893 54.000 0.027 0.000 0.645 651 D CB -0.891 39.922 40.800 0.022 0.000 1.039 651 D HN 1.088 nan 8.370 nan 0.000 0.423 652 G N -1.303 107.516 108.800 0.033 0.000 2.155 652 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.257 652 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.257 652 G C 0.229 175.147 174.900 0.030 0.000 0.983 652 G CA 0.701 45.820 45.100 0.031 0.000 0.676 652 G HN 0.484 nan 8.290 nan 0.000 0.528 653 K N 1.312 121.731 120.400 0.031 0.000 2.394 653 K HA 0.662 4.982 4.320 -0.001 0.000 0.260 653 K C -2.211 174.408 176.600 0.031 0.000 0.967 653 K CA -0.972 55.331 56.287 0.027 0.000 0.855 653 K CB 2.910 35.425 32.500 0.024 0.000 1.101 653 K HN 0.368 nan 8.250 nan 0.000 0.433 654 P HA 0.706 nan 4.420 nan 0.000 0.285 654 P C -1.307 176.007 177.300 0.023 0.000 1.269 654 P CA -0.663 62.454 63.100 0.029 0.000 0.844 654 P CB 1.846 33.563 31.700 0.028 0.000 1.094 655 A N 1.165 123.998 122.820 0.022 0.000 2.486 655 A HA 0.680 5.000 4.320 -0.001 0.000 0.300 655 A C -0.760 176.831 177.584 0.012 0.000 1.048 655 A CA -0.458 51.588 52.037 0.016 0.000 0.696 655 A CB 1.159 20.168 19.000 0.016 0.000 1.278 655 A HN 0.408 nan 8.150 nan 0.000 0.405 656 T N 2.403 116.960 114.554 0.005 0.000 2.792 656 T HA 0.608 4.958 4.350 -0.001 0.000 0.280 656 T C -0.680 174.013 174.700 -0.012 0.000 0.990 656 T CA -0.116 61.981 62.100 -0.005 0.000 0.960 656 T CB 0.435 69.299 68.868 -0.007 0.000 0.939 656 T HN 0.451 nan 8.240 nan 0.000 0.439 657 L N 5.218 126.424 121.223 -0.028 0.000 2.349 657 L HA 0.459 4.798 4.340 -0.001 0.000 0.278 657 L C -2.584 174.239 176.870 -0.079 0.000 0.996 657 L CA -2.450 52.364 54.840 -0.044 0.000 0.825 657 L CB 2.029 44.058 42.059 -0.051 0.000 1.243 657 L HN 0.316 nan 8.230 nan 0.000 0.412 658 P HA 0.250 nan 4.420 nan 0.000 0.281 658 P C -0.963 176.263 177.300 -0.124 0.000 1.252 658 P CA -0.129 62.928 63.100 -0.072 0.000 0.778 658 P CB 0.783 32.462 31.700 -0.036 0.000 0.895 659 I N 2.911 123.390 120.570 -0.151 0.000 2.418 659 I HA 0.489 4.658 4.170 -0.001 0.000 0.287 659 I C 0.314 176.369 176.117 -0.103 0.000 1.008 659 I CA -0.256 60.917 61.300 -0.212 0.000 1.104 659 I CB 1.120 38.946 38.000 -0.290 0.000 1.264 659 I HN 0.450 nan 8.210 nan 0.000 0.438 660 S N 3.474 119.148 115.700 -0.043 0.000 2.615 660 S HA 0.903 5.373 4.470 -0.001 0.000 0.268 660 S C -0.302 174.302 174.600 0.007 0.000 1.146 660 S CA -0.077 58.110 58.200 -0.022 0.000 0.818 660 S CB 1.865 65.052 63.200 -0.022 0.000 1.111 660 S HN 1.619 nan 8.310 nan 0.000 0.465 661 G N 0.862 109.656 108.800 -0.010 0.000 2.615 661 G HA2 0.037 3.997 3.960 -0.001 0.000 0.218 661 G HA3 0.037 3.997 3.960 -0.001 0.000 0.218 661 G C -3.119 171.765 174.900 -0.026 0.000 1.339 661 G CA -0.437 44.655 45.100 -0.013 0.000 0.884 661 G HN 0.913 nan 8.290 nan 0.000 0.559 662 P HA 0.361 nan 4.420 nan 0.000 0.264 662 P C -2.184 175.053 177.300 -0.105 0.000 1.193 662 P CA -0.446 62.626 63.100 -0.047 0.000 0.763 662 P CB 0.268 31.941 31.700 -0.045 0.000 0.810 663 P HA 0.138 nan 4.420 nan 0.000 0.266 663 P C -0.076 176.916 177.300 -0.514 0.000 1.195 663 P CA 0.439 63.161 63.100 -0.631 0.000 0.768 663 P CB 0.576 31.381 31.700 -1.491 0.000 0.838 664 T N 0.117 114.512 114.554 -0.265 0.000 2.658 664 T HA 0.419 4.769 4.350 -0.001 0.000 0.306 664 T C -1.199 173.425 174.700 -0.126 0.000 1.544 664 T CA -0.488 61.551 62.100 -0.101 0.000 0.991 664 T CB 0.119 69.007 68.868 0.034 0.000 1.774 664 T HN 0.358 nan 8.240 nan 0.000 0.479 665 T N 1.181 115.660 114.554 -0.126 0.000 2.869 665 T HA 0.560 4.909 4.350 -0.001 0.000 0.295 665 T C -0.628 173.946 174.700 -0.211 0.000 0.987 665 T CA -0.438 61.611 62.100 -0.085 0.000 1.109 665 T CB 0.185 69.000 68.868 -0.088 0.000 0.932 665 T HN 0.561 nan 8.240 nan 0.000 0.518 666 H N 2.052 121.177 119.070 0.093 0.000 2.658 666 H HA 0.284 4.840 4.556 -0.001 0.000 0.337 666 H C -0.382 175.032 175.328 0.143 0.000 1.009 666 H CA -0.601 55.502 56.048 0.091 0.000 1.231 666 H CB 1.878 31.654 29.762 0.024 0.000 1.508 666 H HN 0.751 nan 8.280 nan 0.000 0.517 667 Q N 2.597 122.543 119.800 0.244 0.000 2.297 667 Q HA 0.147 4.487 4.340 -0.001 0.000 0.267 667 Q C 0.698 176.688 176.000 -0.018 0.000 1.006 667 Q CA -0.239 55.590 55.803 0.043 0.000 0.896 667 Q CB 0.782 29.527 28.738 0.011 0.000 1.186 667 Q HN 0.610 nan 8.270 nan 0.000 0.392 668 V N 1.410 121.266 119.914 -0.097 0.000 3.661 668 V HA 0.329 4.449 4.120 -0.001 0.000 0.271 668 V C 0.124 176.160 176.094 -0.097 0.000 1.315 668 V CA -0.168 62.104 62.300 -0.047 0.000 1.072 668 V CB 0.853 32.688 31.823 0.020 0.000 0.830 668 V HN 0.401 nan 8.190 nan 0.000 0.443 669 V N 0.845 120.640 119.914 -0.197 0.000 2.668 669 V HA 0.848 4.968 4.120 -0.001 0.000 0.304 669 V C -0.298 175.686 176.094 -0.183 0.000 1.071 669 V CA 0.002 62.204 62.300 -0.163 0.000 0.894 669 V CB 1.576 33.285 31.823 -0.190 0.000 1.008 669 V HN 0.405 nan 8.190 nan 0.000 0.425 670 A N 3.408 126.174 122.820 -0.089 0.000 2.802 670 A HA 0.790 5.109 4.320 -0.001 0.000 0.344 670 A C 0.469 178.044 177.584 -0.016 0.000 1.215 670 A CA 0.090 52.091 52.037 -0.060 0.000 0.821 670 A CB 0.389 19.371 19.000 -0.031 0.000 1.099 670 A HN 1.087 nan 8.150 nan 0.000 0.479 671 G N -0.529 108.268 108.800 -0.004 0.000 2.651 671 G HA2 0.331 4.291 3.960 -0.001 0.000 0.260 671 G HA3 0.331 4.291 3.960 -0.001 0.000 0.260 671 G C 0.558 175.470 174.900 0.021 0.000 1.216 671 G CA 0.338 45.453 45.100 0.024 0.000 0.913 671 G HN 1.312 nan 8.290 nan 0.000 0.535 672 Y N -2.919 117.394 120.300 0.022 0.000 2.458 672 Y HA 0.487 5.037 4.550 -0.001 0.000 0.254 672 Y C 1.015 176.925 175.900 0.017 0.000 1.120 672 Y CA 0.226 58.337 58.100 0.018 0.000 1.282 672 Y CB -1.273 37.196 38.460 0.015 0.000 1.109 672 Y HN 1.077 nan 8.280 nan 0.000 0.526 673 R N -0.960 119.548 120.500 0.015 0.000 2.728 673 R HA 0.558 4.898 4.340 -0.001 0.000 0.274 673 R C -1.405 174.889 176.300 -0.010 0.000 1.032 673 R CA -0.482 55.621 56.100 0.005 0.000 0.866 673 R CB 0.283 30.584 30.300 0.002 0.000 1.263 673 R HN 0.602 nan 8.270 nan 0.000 0.475 674 L N 1.163 122.365 121.223 -0.035 0.000 2.410 674 L HA 0.807 5.147 4.340 -0.001 0.000 0.273 674 L C 0.151 176.929 176.870 -0.154 0.000 1.144 674 L CA 0.947 55.721 54.840 -0.111 0.000 0.863 674 L CB 0.413 42.394 42.059 -0.130 0.000 1.140 674 L HN 1.398 nan 8.230 nan 0.000 0.463 675 A N 3.052 125.744 122.820 -0.212 0.000 2.586 675 A HA 0.660 4.980 4.320 -0.001 0.000 0.291 675 A C -0.788 176.694 177.584 -0.170 0.000 1.062 675 A CA -0.635 51.313 52.037 -0.149 0.000 0.666 675 A CB 0.723 19.679 19.000 -0.073 0.000 1.281 675 A HN 0.564 nan 8.150 nan 0.000 0.421 676 S N 1.301 116.971 115.700 -0.050 0.000 2.474 676 S HA 0.543 5.013 4.470 -0.001 0.000 0.276 676 S C -0.274 174.144 174.600 -0.304 0.000 1.227 676 S CA -0.243 57.881 58.200 -0.127 0.000 1.050 676 S CB 0.282 63.461 63.200 -0.034 0.000 0.939 676 S HN 0.544 nan 8.310 nan 0.000 0.490 677 E N 1.014 120.833 120.200 -0.636 0.000 2.456 677 E HA 0.532 4.882 4.350 -0.001 0.000 0.276 677 E C -0.971 175.267 176.600 -0.604 0.000 0.981 677 E CA -0.670 55.361 56.400 -0.615 0.000 0.814 677 E CB 2.254 31.580 29.700 -0.623 0.000 1.382 677 E HN 0.455 nan 8.360 nan 0.000 0.459 678 T N 1.150 115.558 114.554 -0.243 0.000 2.906 678 T HA 0.710 5.060 4.350 -0.001 0.000 0.295 678 T C -0.685 174.071 174.700 0.092 0.000 1.061 678 T CA -0.727 61.338 62.100 -0.058 0.000 1.000 678 T CB 1.222 70.055 68.868 -0.059 0.000 1.103 678 T HN 0.452 nan 8.240 nan 0.000 0.486 679 L N 0.084 121.382 121.223 0.125 0.000 2.671 679 L HA 0.835 5.175 4.340 -0.001 0.000 0.259 679 L C -1.855 175.071 176.870 0.093 0.000 1.021 679 L CA -0.820 54.090 54.840 0.117 0.000 0.871 679 L CB 2.554 44.697 42.059 0.140 0.000 1.472 679 L HN 0.725 nan 8.230 nan 0.000 0.410 680 E N 1.319 121.589 120.200 0.117 0.000 2.266 680 E HA 0.702 5.051 4.350 -0.001 0.000 0.268 680 E C -1.994 174.718 176.600 0.186 0.000 0.879 680 E CA -0.779 55.723 56.400 0.171 0.000 0.762 680 E CB 2.860 32.677 29.700 0.195 0.000 1.199 680 E HN 0.573 nan 8.360 nan 0.000 0.422 681 V N 4.156 124.219 119.914 0.249 0.000 2.588 681 V HA 0.497 4.617 4.120 -0.001 0.000 0.304 681 V C -0.583 175.644 176.094 0.222 0.000 1.042 681 V CA -0.758 61.675 62.300 0.221 0.000 0.877 681 V CB 1.853 33.840 31.823 0.275 0.000 0.996 681 V HN 0.653 nan 8.190 nan 0.000 0.425 682 R N 4.706 125.292 120.500 0.143 0.000 2.358 682 R HA 0.442 4.782 4.340 -0.001 0.000 0.309 682 R C -2.901 173.420 176.300 0.035 0.000 1.026 682 R CA -1.627 54.540 56.100 0.111 0.000 0.909 682 R CB 2.137 32.486 30.300 0.081 0.000 1.153 682 R HN 0.423 nan 8.270 nan 0.000 0.515 683 P HA 0.089 nan 4.420 nan 0.000 0.296 683 P C -0.248 176.971 177.300 -0.136 0.000 1.306 683 P CA -0.601 62.456 63.100 -0.072 0.000 0.818 683 P CB 1.474 33.131 31.700 -0.072 0.000 0.969 684 S N 2.497 118.125 115.700 -0.120 0.000 2.566 684 S HA 0.041 4.510 4.470 -0.001 0.000 0.280 684 S C 0.365 174.863 174.600 -0.169 0.000 1.343 684 S CA -0.594 57.529 58.200 -0.127 0.000 1.036 684 S CB 0.239 63.379 63.200 -0.099 0.000 0.866 684 S HN 0.433 nan 8.310 nan 0.000 0.526 685 K N 0.733 121.030 120.400 -0.171 0.000 2.524 685 K HA 0.296 4.616 4.320 -0.001 0.000 0.279 685 K C 1.402 177.908 176.600 -0.156 0.000 0.993 685 K CA 0.985 57.157 56.287 -0.192 0.000 1.030 685 K CB -0.569 31.836 32.500 -0.158 0.000 0.891 685 K HN 1.124 nan 8.250 nan 0.000 0.488 686 G N 3.063 111.763 108.800 -0.166 0.000 2.254 686 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.225 686 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.225 686 G C 0.018 174.840 174.900 -0.130 0.000 1.003 686 G CA -0.087 44.938 45.100 -0.125 0.000 0.622 686 G HN 0.514 nan 8.290 nan 0.000 0.507 687 L N 1.316 122.446 121.223 -0.155 0.000 2.416 687 L HA 0.444 4.784 4.340 -0.001 0.000 0.272 687 L C 0.740 177.500 176.870 -0.184 0.000 1.161 687 L CA -0.080 54.666 54.840 -0.157 0.000 0.845 687 L CB 1.343 43.307 42.059 -0.159 0.000 1.119 687 L HN 0.392 nan 8.230 nan 0.000 0.464 688 Q N 2.676 122.338 119.800 -0.230 0.000 2.325 688 Q HA 0.393 4.732 4.340 -0.001 0.000 0.262 688 Q C -1.378 174.263 176.000 -0.599 0.000 0.968 688 Q CA -0.626 54.939 55.803 -0.397 0.000 0.877 688 Q CB 1.803 30.257 28.738 -0.473 0.000 1.253 688 Q HN 0.443 nan 8.270 nan 0.000 0.448 689 V N 6.241 125.796 119.914 -0.598 0.000 2.383 689 V HA 0.172 4.291 4.120 -0.001 0.000 0.275 689 V C 0.025 175.635 176.094 -0.808 0.000 1.036 689 V CA 0.010 61.866 62.300 -0.739 0.000 0.889 689 V CB 0.629 31.849 31.823 -1.005 0.000 0.985 689 V HN 0.853 nan 8.190 nan 0.000 0.459 690 F N 2.019 121.739 119.950 -0.385 0.000 2.374 690 F HA 0.203 4.729 4.527 -0.001 0.000 0.291 690 F C 1.306 177.118 175.800 0.019 0.000 1.084 690 F CA 0.787 58.657 58.000 -0.216 0.000 1.413 690 F CB 0.332 38.997 39.000 -0.559 0.000 1.099 690 F HN 0.660 nan 8.300 nan 0.000 0.534 691 S N -1.842 113.891 115.700 0.055 0.000 2.663 691 S HA 0.473 4.943 4.470 -0.001 0.000 0.264 691 S C -1.522 173.015 174.600 -0.106 0.000 1.112 691 S CA -1.108 57.196 58.200 0.174 0.000 0.823 691 S CB 0.888 64.190 63.200 0.170 0.000 1.111 691 S HN -0.129 nan 8.310 nan 0.000 0.476 692 F N 1.518 121.506 119.950 0.062 0.000 2.520 692 F HA 0.781 5.307 4.527 -0.001 0.000 0.322 692 F C 0.751 176.302 175.800 -0.416 0.000 1.103 692 F CA 0.192 58.093 58.000 -0.165 0.000 0.926 692 F CB 2.505 41.439 39.000 -0.110 0.000 1.154 692 F HN 0.995 nan 8.300 nan 0.000 0.453 693 T N -0.576 113.767 114.554 -0.352 0.000 2.907 693 T HA 0.798 5.148 4.350 -0.001 0.000 0.290 693 T C -1.328 172.991 174.700 -0.635 0.000 1.066 693 T CA -0.785 61.080 62.100 -0.392 0.000 1.012 693 T CB 2.024 70.853 68.868 -0.066 0.000 1.184 693 T HN 0.346 nan 8.240 nan 0.000 0.522 694 Y N -1.341 119.099 120.300 0.233 0.000 2.634 694 Y HA 0.817 5.367 4.550 -0.000 0.000 0.340 694 Y C 0.628 176.695 175.900 0.277 0.000 1.058 694 Y CA -0.945 57.293 58.100 0.230 0.000 1.081 694 Y CB 2.191 40.722 38.460 0.118 0.000 1.295 694 Y HN 1.204 nan 8.280 nan 0.000 0.487 695 G N 0.000 109.048 108.800 0.414 0.000 5.446 695 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 695 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 695 G CA 0.000 45.291 45.100 0.319 0.000 0.502 695 G HN 0.000 nan 8.290 nan 0.000 0.925