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_C 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 3.962 3.960 0.004 0.000 0.244 -3 G C 0.000 174.906 174.900 0.011 0.000 0.946 -3 G CA 0.000 45.107 45.100 0.012 0.000 0.502 -2 A N 1.153 123.981 122.820 0.013 0.000 2.612 -2 A HA 0.836 5.158 4.320 0.004 0.000 0.293 -2 A C -0.187 177.404 177.584 0.011 0.000 1.075 -2 A CA -0.672 51.372 52.037 0.012 0.000 0.680 -2 A CB 1.209 20.218 19.000 0.015 0.000 1.279 -2 A HN 0.819 nan 8.150 nan 0.000 0.411 367 I N 3.360 123.926 120.570 -0.007 0.000 2.404 367 I HA 0.419 4.591 4.170 0.004 0.000 0.293 367 I C 0.370 176.478 176.117 -0.015 0.000 0.992 367 I CA -0.878 60.415 61.300 -0.012 0.000 1.149 367 I CB 1.520 39.509 38.000 -0.018 0.000 1.315 367 I HN 0.392 nan 8.210 nan 0.000 0.446 368 R N 5.093 125.584 120.500 -0.015 0.000 2.538 368 R HA 0.034 4.376 4.340 0.004 0.000 0.282 368 R C 0.212 176.494 176.300 -0.030 0.000 1.009 368 R CA 0.498 56.587 56.100 -0.018 0.000 1.063 368 R CB 0.114 30.405 30.300 -0.015 0.000 0.945 368 R HN 0.675 nan 8.270 nan 0.000 0.414 369 E N -0.835 119.341 120.200 -0.039 0.000 4.217 369 E HA -0.270 4.082 4.350 0.004 0.000 0.365 369 E C -0.304 176.248 176.600 -0.080 0.000 0.647 369 E CA 0.693 57.057 56.400 -0.060 0.000 1.399 369 E CB -0.660 29.007 29.700 -0.054 0.000 1.766 369 E HN 0.704 nan 8.360 nan 0.000 0.394 370 Q N 1.121 120.885 119.800 -0.061 0.000 2.340 370 Q HA 0.368 4.711 4.340 0.004 0.000 0.249 370 Q C -0.312 175.634 176.000 -0.090 0.000 0.957 370 Q CA -0.201 55.559 55.803 -0.071 0.000 0.882 370 Q CB 0.681 29.396 28.738 -0.039 0.000 1.235 370 Q HN 0.201 nan 8.270 nan 0.000 0.439 371 L N 3.886 125.021 121.223 -0.146 0.000 2.360 371 L HA 0.157 4.499 4.340 0.004 0.000 0.276 371 L C 0.001 176.860 176.870 -0.019 0.000 1.121 371 L CA -0.304 54.408 54.840 -0.212 0.000 0.845 371 L CB 0.513 42.337 42.059 -0.393 0.000 1.143 371 L HN 0.655 nan 8.230 nan 0.000 0.452 372 N N 5.631 124.430 118.700 0.165 0.000 3.229 372 N HA 0.256 4.998 4.740 0.004 0.000 0.275 372 N C -0.291 175.372 175.510 0.256 0.000 1.225 372 N CA -0.152 53.021 53.050 0.206 0.000 1.119 372 N CB 0.339 38.985 38.487 0.264 0.000 1.392 372 N HN 0.458 nan 8.380 nan 0.000 0.520 373 L N 0.055 121.382 121.223 0.174 0.000 2.483 373 L HA 0.220 4.562 4.340 0.004 0.000 0.276 373 L C 1.434 178.321 176.870 0.028 0.000 1.213 373 L CA -0.059 54.868 54.840 0.145 0.000 0.843 373 L CB 0.334 42.439 42.059 0.076 0.000 1.107 373 L HN 0.254 nan 8.230 nan 0.000 0.487 374 G N 0.021 108.797 108.800 -0.039 0.000 2.644 374 G HA2 0.644 4.607 3.960 0.004 0.000 0.307 374 G HA3 0.644 4.607 3.960 0.004 0.000 0.307 374 G C -0.129 174.749 174.900 -0.037 0.000 1.250 374 G CA -0.100 44.959 45.100 -0.068 0.000 0.996 374 G HN 0.999 nan 8.290 nan 0.000 0.489 375 G N -0.939 107.846 108.800 -0.024 0.000 2.645 375 G HA2 0.076 4.038 3.960 0.004 0.000 0.239 375 G HA3 0.076 4.038 3.960 0.004 0.000 0.239 375 G C 0.149 175.045 174.900 -0.006 0.000 1.331 375 G CA 0.152 45.248 45.100 -0.007 0.000 0.890 375 G HN 1.737 nan 8.290 nan 0.000 0.572 376 I N -2.668 117.902 120.570 -0.001 0.000 2.947 376 I HA 0.817 4.989 4.170 0.004 0.000 0.314 376 I C 0.400 176.514 176.117 -0.004 0.000 1.028 376 I CA -1.495 59.803 61.300 -0.003 0.000 1.077 376 I CB 1.835 39.834 38.000 -0.001 0.000 1.274 376 I HN 0.486 nan 8.210 nan 0.000 0.485 377 V N 3.737 123.647 119.914 -0.006 0.000 2.498 377 V HA 0.301 4.423 4.120 0.004 0.000 0.279 377 V C -0.174 175.914 176.094 -0.009 0.000 1.048 377 V CA -0.199 62.095 62.300 -0.010 0.000 0.967 377 V CB 0.585 32.401 31.823 -0.011 0.000 0.988 377 V HN 1.000 nan 8.190 nan 0.000 0.473 378 N N 3.675 122.367 118.700 -0.013 0.000 2.629 378 N HA 0.617 5.359 4.740 0.004 0.000 0.279 378 N C 0.595 176.096 175.510 -0.015 0.000 1.344 378 N CA -0.274 52.771 53.050 -0.010 0.000 0.789 378 N CB 1.468 39.953 38.487 -0.004 0.000 1.508 378 N HN 0.446 nan 8.380 nan 0.000 0.516 379 A N -0.488 122.325 122.820 -0.011 0.000 1.986 379 A HA -0.210 4.112 4.320 0.004 0.000 0.220 379 A C 1.781 179.353 177.584 -0.021 0.000 1.171 379 A CA 1.536 53.565 52.037 -0.012 0.000 0.640 379 A CB -0.876 18.120 19.000 -0.006 0.000 0.811 379 A HN 0.754 nan 8.150 nan 0.000 0.451 380 Q N -0.966 118.819 119.800 -0.026 0.000 2.331 380 Q HA -0.106 4.237 4.340 0.004 0.000 0.203 380 Q C 0.798 176.751 176.000 -0.078 0.000 0.944 380 Q CA 1.219 56.995 55.803 -0.044 0.000 0.892 380 Q CB 0.020 28.735 28.738 -0.039 0.000 0.983 380 Q HN 0.933 nan 8.270 nan 0.000 0.482 381 N N -1.775 116.880 118.700 -0.075 0.000 2.170 381 N HA 0.152 4.894 4.740 0.004 0.000 0.222 381 N C 0.929 176.406 175.510 -0.056 0.000 1.218 381 N CA 0.513 53.505 53.050 -0.096 0.000 0.889 381 N CB 0.108 38.526 38.487 -0.115 0.000 1.083 381 N HN 0.014 nan 8.380 nan 0.000 0.520 382 A N 0.763 123.560 122.820 -0.040 0.000 2.032 382 A HA -0.186 4.136 4.320 0.004 0.000 0.221 382 A C 1.856 179.425 177.584 -0.026 0.000 1.165 382 A CA 1.340 53.360 52.037 -0.028 0.000 0.645 382 A CB -0.439 18.549 19.000 -0.021 0.000 0.807 382 A HN 0.473 nan 8.150 nan 0.000 0.453 383 Q N -0.856 118.927 119.800 -0.029 0.000 2.319 383 Q HA 0.283 4.625 4.340 0.004 0.000 0.202 383 Q C 1.452 177.436 176.000 -0.027 0.000 0.896 383 Q CA -0.191 55.597 55.803 -0.026 0.000 0.942 383 Q CB 0.067 28.791 28.738 -0.022 0.000 1.083 383 Q HN 0.663 nan 8.270 nan 0.000 0.510 384 L N 0.665 121.873 121.223 -0.026 0.000 2.127 384 L HA -0.186 4.156 4.340 0.004 0.000 0.211 384 L C 2.377 179.220 176.870 -0.044 0.000 1.089 384 L CA 1.469 56.300 54.840 -0.015 0.000 0.757 384 L CB -0.528 41.543 42.059 0.020 0.000 0.899 384 L HN 0.274 nan 8.230 nan 0.000 0.434 385 S N -1.162 114.513 115.700 -0.042 0.000 2.555 385 S HA -0.068 4.404 4.470 0.004 0.000 0.230 385 S C 1.458 176.023 174.600 -0.059 0.000 0.978 385 S CA 0.612 58.778 58.200 -0.056 0.000 0.934 385 S CB -0.411 62.766 63.200 -0.038 0.000 0.766 385 S HN 0.408 nan 8.310 nan 0.000 0.533 386 N N 0.602 119.272 118.700 -0.049 0.000 2.494 386 N HA 0.151 4.894 4.740 0.004 0.000 0.182 386 N C -0.032 175.445 175.510 -0.057 0.000 1.076 386 N CA 0.120 53.144 53.050 -0.044 0.000 0.908 386 N CB -0.450 38.019 38.487 -0.031 0.000 0.967 386 N HN 0.419 nan 8.380 nan 0.000 0.449 387 c N 0.430 118.983 118.600 -0.080 0.000 2.365 387 c HA 0.588 5.161 4.570 0.004 0.000 0.349 387 c C 1.087 175.089 174.090 -0.147 0.000 1.191 387 c CA -0.918 55.348 56.329 -0.106 0.000 2.114 387 c CB 1.019 43.452 42.510 -0.128 0.000 2.367 387 c HN 0.403 nan 8.230 nan 0.000 0.530 388 S N 0.656 116.267 115.700 -0.148 0.000 2.719 388 S HA 0.400 4.872 4.470 0.004 0.000 0.285 388 S C -0.781 173.666 174.600 -0.255 0.000 1.137 388 S CA -0.399 57.702 58.200 -0.165 0.000 1.012 388 S CB 0.740 63.875 63.200 -0.109 0.000 1.134 388 S HN 0.731 nan 8.310 nan 0.000 0.544 389 D N 0.167 120.418 120.400 -0.248 0.000 2.441 389 D HA 0.425 5.067 4.640 0.004 0.000 0.221 389 D C 0.995 177.147 176.300 -0.246 0.000 1.156 389 D CA 0.890 54.698 54.000 -0.321 0.000 0.896 389 D CB -0.251 40.387 40.800 -0.271 0.000 1.028 389 D HN 1.083 nan 8.370 nan 0.000 0.509 390 G N 3.163 111.764 108.800 -0.333 0.000 2.225 390 G HA2 -0.118 3.845 3.960 0.004 0.000 0.264 390 G HA3 -0.118 3.845 3.960 0.004 0.000 0.264 390 G C 0.524 175.433 174.900 0.016 0.000 1.060 390 G CA 0.044 45.024 45.100 -0.201 0.000 0.833 390 G HN 0.824 nan 8.290 nan 0.000 0.498 391 A N -0.403 122.420 122.820 0.004 0.000 2.531 391 A HA 0.694 5.016 4.320 0.004 0.000 0.236 391 A C 1.699 179.352 177.584 0.115 0.000 1.062 391 A CA 1.082 53.152 52.037 0.055 0.000 0.760 391 A CB 0.412 19.428 19.000 0.027 0.000 0.995 391 A HN 1.912 nan 8.150 nan 0.000 0.501 392 A N 1.311 124.151 122.820 0.033 0.000 2.067 392 A HA 0.129 4.452 4.320 0.004 0.000 0.217 392 A C 1.031 178.593 177.584 -0.036 0.000 1.156 392 A CA 0.788 52.821 52.037 -0.006 0.000 0.683 392 A CB -0.054 18.939 19.000 -0.012 0.000 0.808 392 A HN 0.777 nan 8.150 nan 0.000 0.455 393 Q N -0.621 119.168 119.800 -0.018 0.000 2.297 393 Q HA 0.535 4.877 4.340 0.004 0.000 0.268 393 Q C -0.719 175.270 176.000 -0.018 0.000 1.045 393 Q CA -0.628 55.157 55.803 -0.030 0.000 0.861 393 Q CB 1.430 30.155 28.738 -0.023 0.000 1.344 393 Q HN 0.396 nan 8.270 nan 0.000 0.452 394 L N 1.480 122.682 121.223 -0.034 0.000 2.490 394 L HA 0.055 4.397 4.340 0.004 0.000 0.274 394 L C 0.784 177.652 176.870 -0.003 0.000 1.201 394 L CA 0.682 55.510 54.840 -0.020 0.000 0.869 394 L CB 0.140 42.178 42.059 -0.034 0.000 1.123 394 L HN 0.469 nan 8.230 nan 0.000 0.484 395 E N 0.865 121.072 120.200 0.012 0.000 2.412 395 E HA 0.540 4.892 4.350 0.004 0.000 0.255 395 E C -1.161 175.441 176.600 0.002 0.000 0.933 395 E CA -0.827 55.573 56.400 0.000 0.000 0.823 395 E CB 2.119 31.814 29.700 -0.008 0.000 1.352 395 E HN 0.410 nan 8.360 nan 0.000 0.406 396 S N 0.273 115.970 115.700 -0.005 0.000 2.736 396 S HA 0.336 4.808 4.470 0.004 0.000 0.285 396 S C -1.095 173.501 174.600 -0.006 0.000 1.163 396 S CA -0.658 57.541 58.200 -0.001 0.000 1.025 396 S CB 0.106 63.304 63.200 -0.003 0.000 1.030 396 S HN 0.636 nan 8.310 nan 0.000 0.486 397 c N 2.381 120.981 118.600 -0.000 0.000 3.465 397 c HA 0.846 5.418 4.570 0.004 0.000 0.193 397 c C 0.896 174.984 174.090 -0.003 0.000 1.515 397 c CA -0.373 55.951 56.329 -0.007 0.000 1.340 397 c CB -1.218 41.281 42.510 -0.018 0.000 1.928 397 c HN 1.526 nan 8.230 nan 0.000 0.510 398 G N 1.926 110.723 108.800 -0.004 0.000 2.819 398 G HA2 0.040 4.003 3.960 0.004 0.000 0.682 398 G HA3 0.040 4.003 3.960 0.004 0.000 0.682 398 G C -0.361 174.538 174.900 -0.002 0.000 1.481 398 G CA -0.291 44.805 45.100 -0.007 0.000 0.904 398 G HN 0.924 nan 8.290 nan 0.000 0.563 399 T N 1.185 115.736 114.554 -0.005 0.000 2.940 399 T HA 0.507 4.860 4.350 0.004 0.000 0.309 399 T C 1.256 175.948 174.700 -0.013 0.000 1.056 399 T CA 0.837 62.939 62.100 0.002 0.000 1.137 399 T CB 0.892 69.761 68.868 0.002 0.000 0.976 399 T HN 1.895 nan 8.240 nan 0.000 0.547 400 A N 5.216 128.044 122.820 0.013 0.000 2.511 400 A HA 0.407 4.729 4.320 0.004 0.000 0.242 400 A C -2.030 175.512 177.584 -0.070 0.000 1.069 400 A CA -1.121 50.913 52.037 -0.006 0.000 0.763 400 A CB -0.441 18.631 19.000 0.120 0.000 1.001 400 A HN 0.517 nan 8.150 nan 0.000 0.498 401 P HA 0.136 nan 4.420 nan 0.000 0.270 401 P C -0.570 176.743 177.300 0.022 0.000 1.223 401 P CA -0.213 62.739 63.100 -0.247 0.000 0.785 401 P CB 0.457 31.803 31.700 -0.590 0.000 0.923 402 D N 0.763 121.211 120.400 0.081 0.000 2.382 402 D HA 0.069 4.711 4.640 0.004 0.000 0.240 402 D C 0.136 176.596 176.300 0.266 0.000 1.146 402 D CA 0.273 54.369 54.000 0.159 0.000 0.897 402 D CB 0.216 41.083 40.800 0.113 0.000 1.197 402 D HN 0.221 nan 8.370 nan 0.000 0.432 403 L N 2.301 123.673 121.223 0.249 0.000 2.334 403 L HA 0.193 4.535 4.340 0.004 0.000 0.286 403 L C 0.835 177.824 176.870 0.197 0.000 1.108 403 L CA -0.374 54.601 54.840 0.226 0.000 0.875 403 L CB -0.269 41.932 42.059 0.237 0.000 1.246 403 L HN 0.222 nan 8.230 nan 0.000 0.439 404 K N 0.796 121.298 120.400 0.171 0.000 2.238 404 K HA 0.729 5.051 4.320 0.004 0.000 0.239 404 K C 0.769 177.430 176.600 0.102 0.000 0.987 404 K CA -0.352 56.016 56.287 0.136 0.000 0.857 404 K CB 1.683 34.254 32.500 0.118 0.000 1.154 404 K HN 0.395 nan 8.250 nan 0.000 0.439 405 G N 0.990 109.841 108.800 0.086 0.000 2.187 405 G HA2 -0.212 3.750 3.960 0.004 0.000 0.261 405 G HA3 -0.212 3.750 3.960 0.004 0.000 0.261 405 G C 0.036 174.946 174.900 0.017 0.000 1.000 405 G CA 0.101 45.231 45.100 0.051 0.000 0.718 405 G HN 0.484 nan 8.290 nan 0.000 0.519 406 I N 1.781 122.369 120.570 0.029 0.000 2.598 406 I HA 0.096 4.268 4.170 0.004 0.000 0.284 406 I C 2.036 178.134 176.117 -0.032 0.000 1.140 406 I CA 1.210 62.466 61.300 -0.074 0.000 1.420 406 I CB 0.493 38.391 38.000 -0.169 0.000 1.387 406 I HN 0.322 nan 8.210 nan 0.000 0.553 407 T N 1.912 116.414 114.554 -0.086 0.000 3.081 407 T HA 0.311 4.663 4.350 0.004 0.000 0.255 407 T C 0.743 175.436 174.700 -0.013 0.000 1.113 407 T CA 0.296 62.372 62.100 -0.040 0.000 1.082 407 T CB 0.247 69.075 68.868 -0.067 0.000 0.939 407 T HN 0.802 nan 8.240 nan 0.000 0.506 408 G N -0.644 108.115 108.800 -0.068 0.000 2.519 408 G HA2 0.463 4.426 3.960 0.004 0.000 0.292 408 G HA3 0.463 4.426 3.960 0.004 0.000 0.292 408 G C -2.312 172.532 174.900 -0.094 0.000 1.507 408 G CA -1.268 43.843 45.100 0.017 0.000 0.806 408 G HN 0.224 nan 8.290 nan 0.000 0.523 409 W N 0.087 121.395 121.300 0.014 0.000 2.844 409 W HA 0.784 5.446 4.660 0.003 0.000 0.340 409 W C -0.202 176.327 176.519 0.018 0.000 1.093 409 W CA -0.749 56.611 57.345 0.024 0.000 1.212 409 W CB 2.177 31.654 29.460 0.027 0.000 1.422 409 W HN 0.345 nan 8.180 nan 0.000 0.515 410 L N 2.864 124.241 121.223 0.256 0.000 2.333 410 L HA 0.449 4.791 4.340 0.004 0.000 0.263 410 L C -0.142 176.828 176.870 0.167 0.000 1.014 410 L CA -1.211 53.721 54.840 0.152 0.000 0.820 410 L CB 1.607 43.708 42.059 0.071 0.000 1.352 410 L HN 0.521 nan 8.230 nan 0.000 0.421 411 N N 0.380 119.140 118.700 0.100 0.000 2.740 411 N HA -0.153 4.590 4.740 0.004 0.000 0.248 411 N C -0.350 175.229 175.510 0.115 0.000 1.062 411 N CA 1.270 54.370 53.050 0.083 0.000 0.704 411 N CB -1.337 37.174 38.487 0.040 0.000 0.968 411 N HN 0.945 nan 8.380 nan 0.000 0.547 412 T N -4.453 110.166 114.554 0.109 0.000 2.896 412 T HA 0.627 4.979 4.350 0.004 0.000 0.297 412 T C -3.115 171.603 174.700 0.030 0.000 1.108 412 T CA -1.941 60.198 62.100 0.066 0.000 1.004 412 T CB 3.035 71.919 68.868 0.026 0.000 1.159 412 T HN -0.277 nan 8.240 nan 0.000 0.499 413 P HA 0.279 nan 4.420 nan 0.000 0.260 413 P C 1.133 178.427 177.300 -0.011 0.000 1.185 413 P CA 1.248 64.347 63.100 -0.002 0.000 0.763 413 P CB -0.084 31.609 31.700 -0.013 0.000 0.776 414 G N 3.925 112.727 108.800 0.004 0.000 2.187 414 G HA2 -0.365 3.598 3.960 0.004 0.000 0.261 414 G HA3 -0.365 3.598 3.960 0.004 0.000 0.261 414 G C 0.600 175.510 174.900 0.016 0.000 1.000 414 G CA 0.280 45.383 45.100 0.005 0.000 0.718 414 G HN 0.613 nan 8.290 nan 0.000 0.519 415 N N -1.611 117.109 118.700 0.034 0.000 2.725 415 N HA -0.155 4.587 4.740 0.004 0.000 0.249 415 N C 0.553 176.098 175.510 0.057 0.000 1.103 415 N CA 1.784 54.883 53.050 0.081 0.000 0.707 415 N CB -0.287 38.254 38.487 0.090 0.000 1.043 415 N HN 0.686 nan 8.380 nan 0.000 0.553 416 K N 0.375 120.745 120.400 -0.051 0.000 2.098 416 K HA 0.415 4.737 4.320 0.004 0.000 0.257 416 K C -2.008 174.294 176.600 -0.496 0.000 0.999 416 K CA -1.559 54.631 56.287 -0.161 0.000 0.924 416 K CB 0.282 32.699 32.500 -0.138 0.000 1.028 416 K HN 0.044 nan 8.250 nan 0.000 0.466 417 P HA 0.233 nan 4.420 nan 0.000 0.272 417 P C -0.331 176.304 177.300 -1.109 0.000 1.240 417 P CA -0.118 62.056 63.100 -1.544 0.000 0.791 417 P CB 0.707 32.055 31.700 -0.587 0.000 0.978 418 I N 0.948 120.681 120.570 -1.395 0.000 2.465 418 I HA 0.248 4.420 4.170 0.004 0.000 0.291 418 I C 0.156 176.126 176.117 -0.245 0.000 1.014 418 I CA -0.632 60.302 61.300 -0.610 0.000 1.093 418 I CB 1.816 39.543 38.000 -0.456 0.000 1.267 418 I HN 0.234 nan 8.210 nan 0.000 0.431 419 D N 6.162 126.496 120.400 -0.110 0.000 2.232 419 D HA 0.257 4.899 4.640 0.004 0.000 0.242 419 D C 0.939 177.258 176.300 0.032 0.000 1.093 419 D CA -0.270 53.729 54.000 -0.001 0.000 0.845 419 D CB 1.706 42.501 40.800 -0.009 0.000 1.124 419 D HN 0.441 nan 8.370 nan 0.000 0.467 420 L N 3.375 124.647 121.223 0.081 0.000 2.129 420 L HA -0.207 4.135 4.340 0.004 0.000 0.212 420 L C 2.183 179.089 176.870 0.059 0.000 1.087 420 L CA 1.121 56.013 54.840 0.087 0.000 0.757 420 L CB -0.220 41.911 42.059 0.120 0.000 0.896 420 L HN 0.410 nan 8.230 nan 0.000 0.434 421 K N -0.056 120.372 120.400 0.047 0.000 2.152 421 K HA -0.149 4.174 4.320 0.004 0.000 0.206 421 K C 2.191 178.805 176.600 0.023 0.000 1.048 421 K CA 1.658 57.965 56.287 0.033 0.000 0.933 421 K CB -0.214 32.302 32.500 0.027 0.000 0.721 421 K HN 0.397 nan 8.250 nan 0.000 0.447 422 S N 0.669 116.378 115.700 0.015 0.000 2.515 422 S HA 0.004 4.476 4.470 0.004 0.000 0.231 422 S C 1.585 176.195 174.600 0.017 0.000 0.987 422 S CA 0.505 58.709 58.200 0.007 0.000 0.936 422 S CB -0.189 63.003 63.200 -0.012 0.000 0.766 422 S HN 0.204 nan 8.310 nan 0.000 0.528 423 L N 0.671 121.912 121.223 0.030 0.000 2.628 423 L HA 0.276 4.618 4.340 0.004 0.000 0.229 423 L C 0.597 177.490 176.870 0.039 0.000 1.137 423 L CA -0.416 54.448 54.840 0.040 0.000 0.909 423 L CB -0.098 41.995 42.059 0.057 0.000 1.137 423 L HN 0.073 nan 8.230 nan 0.000 0.470 424 R N 0.951 121.470 120.500 0.032 0.000 2.585 424 R HA 0.179 4.521 4.340 0.004 0.000 0.275 424 R C 1.163 177.477 176.300 0.023 0.000 1.018 424 R CA 0.925 57.042 56.100 0.028 0.000 1.072 424 R CB 0.056 30.369 30.300 0.022 0.000 0.953 424 R HN 0.360 nan 8.270 nan 0.000 0.419 425 G N 1.652 110.464 108.800 0.020 0.000 2.232 425 G HA2 -0.251 3.711 3.960 0.004 0.000 0.226 425 G HA3 -0.251 3.711 3.960 0.004 0.000 0.226 425 G C -0.025 174.886 174.900 0.018 0.000 0.996 425 G CA -0.009 45.101 45.100 0.016 0.000 0.626 425 G HN 0.476 nan 8.290 nan 0.000 0.509 426 K N 0.041 120.457 120.400 0.026 0.000 2.281 426 K HA 0.701 5.023 4.320 0.004 0.000 0.242 426 K C -0.187 176.432 176.600 0.032 0.000 0.971 426 K CA -0.892 55.414 56.287 0.032 0.000 0.834 426 K CB 2.967 35.495 32.500 0.048 0.000 1.181 426 K HN 0.026 nan 8.250 nan 0.000 0.435 427 V N 2.143 122.073 119.914 0.026 0.000 2.546 427 V HA 0.223 4.345 4.120 0.004 0.000 0.284 427 V C -0.322 175.803 176.094 0.051 0.000 1.050 427 V CA -0.585 61.727 62.300 0.020 0.000 0.981 427 V CB 1.344 33.155 31.823 -0.020 0.000 0.990 427 V HN 0.410 nan 8.190 nan 0.000 0.474 428 V N 5.806 125.759 119.914 0.064 0.000 2.531 428 V HA 0.450 4.572 4.120 0.004 0.000 0.301 428 V C -0.572 175.580 176.094 0.097 0.000 1.034 428 V CA -0.615 61.736 62.300 0.085 0.000 0.865 428 V CB 1.723 33.602 31.823 0.094 0.000 0.995 428 V HN 0.663 nan 8.190 nan 0.000 0.424 429 L N 6.423 127.700 121.223 0.089 0.000 2.280 429 L HA 0.608 4.951 4.340 0.004 0.000 0.287 429 L C -0.583 176.332 176.870 0.074 0.000 1.023 429 L CA -0.013 54.893 54.840 0.110 0.000 0.819 429 L CB 1.027 43.162 42.059 0.127 0.000 1.212 429 L HN 0.431 nan 8.230 nan 0.000 0.420 430 I N 4.042 124.682 120.570 0.117 0.000 2.312 430 I HA 0.262 4.434 4.170 0.004 0.000 0.291 430 I C -0.410 175.751 176.117 0.074 0.000 1.031 430 I CA -0.170 61.128 61.300 -0.002 0.000 1.293 430 I CB 0.997 38.941 38.000 -0.093 0.000 1.403 430 I HN 0.639 nan 8.210 nan 0.000 0.484 431 D N 6.289 126.684 120.400 -0.009 0.000 2.440 431 D HA 0.412 5.054 4.640 0.004 0.000 0.239 431 D C -0.961 175.449 176.300 0.182 0.000 1.084 431 D CA -0.277 53.811 54.000 0.146 0.000 0.843 431 D CB 0.801 41.660 40.800 0.097 0.000 1.097 431 D HN 0.106 nan 8.370 nan 0.000 0.531 432 F N 4.739 124.892 119.950 0.338 0.000 2.410 432 F HA 0.489 5.018 4.527 0.004 0.000 0.348 432 F C 0.114 176.296 175.800 0.637 0.000 1.106 432 F CA -0.132 58.109 58.000 0.402 0.000 1.163 432 F CB 0.706 39.817 39.000 0.184 0.000 1.129 432 F HN 0.328 nan 8.300 nan 0.000 0.516 433 W N 1.944 123.564 121.300 0.533 0.000 2.959 433 W HA 0.834 5.497 4.660 0.005 0.000 0.358 433 W C -2.195 174.459 176.519 0.226 0.000 1.228 433 W CA -2.167 55.458 57.345 0.466 0.000 1.183 433 W CB 1.210 30.859 29.460 0.316 0.000 1.467 433 W HN 0.682 nan 8.180 nan 0.000 0.578 434 A N 1.370 124.098 122.820 -0.153 0.000 2.427 434 A HA 0.524 4.846 4.320 0.004 0.000 0.298 434 A C -0.290 177.184 177.584 -0.184 0.000 1.036 434 A CA -0.395 51.199 52.037 -0.738 0.000 0.701 434 A CB 0.683 19.091 19.000 -0.988 0.000 1.250 434 A HN 1.045 nan 8.150 nan 0.000 0.412 435 Y N 1.737 122.009 120.300 -0.047 0.000 2.333 435 Y HA -0.130 4.422 4.550 0.004 0.000 0.290 435 Y C 1.821 177.811 175.900 0.149 0.000 1.144 435 Y CA 2.024 60.267 58.100 0.237 0.000 1.228 435 Y CB -0.140 38.454 38.460 0.223 0.000 0.985 435 Y HN 0.579 nan 8.280 nan 0.000 0.542 436 S N -0.564 114.940 115.700 -0.326 0.000 2.593 436 S HA 0.010 4.482 4.470 0.004 0.000 0.217 436 S C 0.728 175.269 174.600 -0.099 0.000 0.966 436 S CA -0.162 57.938 58.200 -0.166 0.000 0.914 436 S CB -1.106 61.977 63.200 -0.193 0.000 0.776 436 S HN 0.505 nan 8.310 nan 0.000 0.523 437 C N 2.193 121.420 119.300 -0.122 0.000 2.624 437 C HA 0.428 4.890 4.460 0.004 0.000 0.397 437 C C 1.809 176.785 174.990 -0.024 0.000 1.331 437 C CA -0.790 58.167 59.018 -0.101 0.000 1.716 437 C CB -1.587 26.064 27.740 -0.147 0.000 2.452 437 C HN 0.664 nan 8.230 nan 0.000 0.586 438 I N 5.599 126.124 120.570 -0.076 0.000 2.394 438 I HA -0.056 4.116 4.170 0.004 0.000 0.251 438 I C 1.799 177.899 176.117 -0.028 0.000 1.136 438 I CA 1.713 62.921 61.300 -0.153 0.000 1.425 438 I CB -0.331 37.466 38.000 -0.340 0.000 1.079 438 I HN 0.784 nan 8.210 nan 0.000 0.425 439 N N -0.106 118.627 118.700 0.056 0.000 2.120 439 N HA -0.172 4.571 4.740 0.004 0.000 0.188 439 N C 1.963 177.576 175.510 0.171 0.000 1.024 439 N CA 1.893 55.021 53.050 0.129 0.000 0.852 439 N CB -0.882 37.708 38.487 0.171 0.000 1.003 439 N HN 0.399 nan 8.380 nan 0.000 0.424 440 C N 0.772 120.190 119.300 0.196 0.000 2.440 440 C HA -0.050 4.413 4.460 0.004 0.000 0.278 440 C C 2.552 177.659 174.990 0.195 0.000 1.295 440 C CA 0.351 59.527 59.018 0.263 0.000 1.738 440 C CB -1.032 26.929 27.740 0.368 0.000 1.987 440 C HN 0.516 nan 8.230 nan 0.000 0.492 441 Q N 0.117 119.997 119.800 0.132 0.000 2.170 441 Q HA -0.140 4.202 4.340 0.004 0.000 0.203 441 Q C 2.401 178.427 176.000 0.044 0.000 0.976 441 Q CA 1.269 57.116 55.803 0.073 0.000 0.858 441 Q CB -0.130 28.614 28.738 0.010 0.000 0.907 441 Q HN 0.667 nan 8.270 nan 0.000 0.433 442 R N -0.413 120.130 120.500 0.072 0.000 2.119 442 R HA 0.043 4.385 4.340 0.004 0.000 0.222 442 R C 2.118 178.512 176.300 0.156 0.000 1.088 442 R CA 0.869 57.026 56.100 0.095 0.000 0.984 442 R CB -0.057 30.321 30.300 0.131 0.000 0.884 442 R HN 0.144 nan 8.270 nan 0.000 0.447 443 A N 1.315 124.262 122.820 0.213 0.000 1.898 443 A HA -0.044 4.278 4.320 0.004 0.000 0.214 443 A C 2.088 179.728 177.584 0.094 0.000 1.183 443 A CA 0.747 52.953 52.037 0.282 0.000 0.622 443 A CB -0.337 18.879 19.000 0.360 0.000 0.824 443 A HN 0.118 nan 8.150 nan 0.000 0.444 444 I N 0.157 120.752 120.570 0.041 0.000 2.248 444 I HA -0.212 3.960 4.170 0.004 0.000 0.248 444 I C -0.710 175.314 176.117 -0.154 0.000 1.107 444 I CA 1.394 62.659 61.300 -0.058 0.000 1.373 444 I CB -1.013 36.929 38.000 -0.096 0.000 1.055 444 I HN 0.216 nan 8.210 nan 0.000 0.418 445 P HA -0.174 nan 4.420 nan 0.000 0.218 445 P C 1.427 178.426 177.300 -0.500 0.000 1.148 445 P CA 1.473 64.379 63.100 -0.323 0.000 0.822 445 P CB -0.178 31.305 31.700 -0.362 0.000 0.784 446 H N -1.387 117.344 119.070 -0.563 0.000 2.363 446 H HA -0.015 4.543 4.556 0.004 0.000 0.301 446 H C 1.931 176.558 175.328 -1.168 0.000 1.074 446 H CA 1.117 56.609 56.048 -0.926 0.000 1.354 446 H CB -0.720 28.268 29.762 -1.290 0.000 1.397 446 H HN -0.012 nan 8.280 nan 0.000 0.516 447 V N 0.778 120.305 119.914 -0.645 0.000 2.307 447 V HA -0.189 3.933 4.120 0.004 0.000 0.245 447 V C 2.798 178.848 176.094 -0.074 0.000 1.045 447 V CA 1.156 63.247 62.300 -0.349 0.000 1.024 447 V CB -0.592 31.157 31.823 -0.123 0.000 0.651 447 V HN 0.158 nan 8.190 nan 0.000 0.449 448 V N 1.049 120.952 119.914 -0.018 0.000 2.392 448 V HA -0.208 3.914 4.120 0.004 0.000 0.249 448 V C 2.626 178.753 176.094 0.055 0.000 1.059 448 V CA 2.205 64.580 62.300 0.124 0.000 1.051 448 V CB -1.404 30.424 31.823 0.010 0.000 0.658 448 V HN 0.622 nan 8.190 nan 0.000 0.455 449 G N -1.016 107.707 108.800 -0.129 0.000 2.418 449 G HA2 -0.236 3.726 3.960 0.004 0.000 0.217 449 G HA3 -0.236 3.726 3.960 0.004 0.000 0.217 449 G C 1.273 176.184 174.900 0.018 0.000 1.158 449 G CA 0.786 45.813 45.100 -0.121 0.000 0.771 449 G HN 0.515 nan 8.290 nan 0.000 0.545 450 W N -0.296 121.025 121.300 0.034 0.000 2.381 450 W HA 0.050 4.711 4.660 0.001 0.000 0.301 450 W C 2.190 178.764 176.519 0.091 0.000 1.205 450 W CA 0.289 57.675 57.345 0.068 0.000 1.285 450 W CB -1.467 28.143 29.460 0.250 0.000 1.133 450 W HN 0.297 nan 8.180 nan 0.000 0.521 451 Y N 1.814 122.249 120.300 0.226 0.000 2.181 451 Y HA -0.294 4.259 4.550 0.004 0.000 0.288 451 Y C 2.469 178.424 175.900 0.092 0.000 1.146 451 Y CA 2.312 60.508 58.100 0.161 0.000 1.164 451 Y CB -0.721 37.850 38.460 0.185 0.000 0.982 451 Y HN -0.129 nan 8.280 nan 0.000 0.515 452 Q N -0.001 119.817 119.800 0.030 0.000 2.084 452 Q HA -0.086 4.256 4.340 0.004 0.000 0.202 452 Q C 2.493 178.388 176.000 -0.176 0.000 0.978 452 Q CA 1.888 57.626 55.803 -0.108 0.000 0.844 452 Q CB -0.835 27.877 28.738 -0.043 0.000 0.898 452 Q HN 0.562 nan 8.270 nan 0.000 0.426 453 A N -1.276 121.393 122.820 -0.251 0.000 1.970 453 A HA -0.088 4.234 4.320 0.004 0.000 0.216 453 A C 1.226 178.562 177.584 -0.413 0.000 1.170 453 A CA 1.032 52.803 52.037 -0.444 0.000 0.645 453 A CB -0.373 18.158 19.000 -0.781 0.000 0.816 453 A HN 0.495 nan 8.150 nan 0.000 0.447 454 Y N -0.200 120.113 120.300 0.022 0.000 2.445 454 Y HA 0.082 4.635 4.550 0.004 0.000 0.247 454 Y C 2.051 177.928 175.900 -0.039 0.000 1.129 454 Y CA 0.116 58.217 58.100 0.001 0.000 1.251 454 Y CB 0.275 38.753 38.460 0.029 0.000 1.176 454 Y HN 0.375 nan 8.280 nan 0.000 0.522 455 K N 0.204 120.587 120.400 -0.029 0.000 2.113 455 K HA -0.194 4.128 4.320 0.004 0.000 0.208 455 K C 0.464 177.039 176.600 -0.042 0.000 1.047 455 K CA 2.121 58.335 56.287 -0.121 0.000 0.928 455 K CB -0.233 31.936 32.500 -0.551 0.000 0.716 455 K HN 0.168 nan 8.250 nan 0.000 0.446 456 D N 0.528 120.904 120.400 -0.040 0.000 2.349 456 D HA 0.023 4.665 4.640 0.004 0.000 0.224 456 D C 0.635 176.949 176.300 0.023 0.000 1.029 456 D CA 0.499 54.492 54.000 -0.012 0.000 0.879 456 D CB 0.490 41.276 40.800 -0.023 0.000 0.906 456 D HN 0.219 nan 8.370 nan 0.000 0.528 457 S N -0.943 114.792 115.700 0.057 0.000 2.539 457 S HA 0.344 4.817 4.470 0.004 0.000 0.221 457 S C 1.412 176.038 174.600 0.043 0.000 0.987 457 S CA 0.271 58.509 58.200 0.063 0.000 0.929 457 S CB 1.414 64.683 63.200 0.115 0.000 0.832 457 S HN 0.396 nan 8.310 nan 0.000 0.492 458 G N 1.231 110.060 108.800 0.049 0.000 2.183 458 G HA2 -0.158 3.804 3.960 0.004 0.000 0.168 458 G HA3 -0.158 3.804 3.960 0.004 0.000 0.168 458 G C -0.354 174.579 174.900 0.056 0.000 1.008 458 G CA -0.371 44.753 45.100 0.040 0.000 0.677 458 G HN 0.375 nan 8.290 nan 0.000 0.498 459 L N 1.605 122.885 121.223 0.095 0.000 2.289 459 L HA 0.897 5.239 4.340 0.004 0.000 0.285 459 L C 0.260 177.248 176.870 0.197 0.000 1.049 459 L CA -0.119 54.801 54.840 0.133 0.000 0.804 459 L CB 1.293 43.470 42.059 0.197 0.000 1.195 459 L HN 0.766 nan 8.230 nan 0.000 0.428 460 A N 5.000 127.926 122.820 0.177 0.000 2.350 460 A HA 0.829 5.151 4.320 0.004 0.000 0.324 460 A C -1.276 176.394 177.584 0.143 0.000 1.118 460 A CA -0.558 51.604 52.037 0.207 0.000 0.783 460 A CB 1.516 20.602 19.000 0.144 0.000 1.236 460 A HN 0.541 nan 8.150 nan 0.000 0.457 461 V N 2.876 122.826 119.914 0.060 0.000 2.656 461 V HA 0.517 4.639 4.120 0.004 0.000 0.307 461 V C -0.618 175.379 176.094 -0.161 0.000 1.051 461 V CA -0.248 61.944 62.300 -0.180 0.000 0.893 461 V CB 1.714 33.175 31.823 -0.602 0.000 0.999 461 V HN 0.758 nan 8.190 nan 0.000 0.426 462 I N 3.160 123.673 120.570 -0.095 0.000 2.468 462 I HA 0.494 4.666 4.170 0.004 0.000 0.285 462 I C 0.568 176.698 176.117 0.022 0.000 1.039 462 I CA -0.422 60.909 61.300 0.051 0.000 1.074 462 I CB 2.008 40.069 38.000 0.102 0.000 1.228 462 I HN 0.755 nan 8.210 nan 0.000 0.436 463 G N 6.269 115.195 108.800 0.211 0.000 2.457 463 G HA2 0.437 4.400 3.960 0.004 0.000 0.316 463 G HA3 0.437 4.400 3.960 0.004 0.000 0.316 463 G C -0.278 174.863 174.900 0.403 0.000 1.030 463 G CA -0.244 45.052 45.100 0.326 0.000 1.073 463 G HN 0.357 nan 8.290 nan 0.000 0.430 464 V N 4.716 124.699 119.914 0.115 0.000 2.405 464 V HA 0.072 4.194 4.120 0.004 0.000 0.264 464 V C 0.415 176.580 176.094 0.118 0.000 1.048 464 V CA -0.616 61.623 62.300 -0.103 0.000 0.966 464 V CB 0.507 31.904 31.823 -0.710 0.000 1.015 464 V HN 0.731 nan 8.190 nan 0.000 0.477 465 H N 4.341 123.351 119.070 -0.100 0.000 2.872 465 H HA 0.263 4.821 4.556 0.004 0.000 0.273 465 H C -0.465 174.758 175.328 -0.174 0.000 1.205 465 H CA -0.284 55.495 56.048 -0.448 0.000 1.342 465 H CB 0.685 30.055 29.762 -0.653 0.000 1.469 465 H HN 0.601 nan 8.280 nan 0.000 0.487 466 T N 8.904 123.380 114.554 -0.129 0.000 2.753 466 T HA 0.210 4.562 4.350 0.004 0.000 0.297 466 T C -2.442 172.190 174.700 -0.113 0.000 0.981 466 T CA -1.396 60.727 62.100 0.040 0.000 0.956 466 T CB 1.356 70.450 68.868 0.376 0.000 0.936 466 T HN 0.539 nan 8.240 nan 0.000 0.463 467 P HA 0.112 nan 4.420 nan 0.000 0.271 467 P C 0.407 177.548 177.300 -0.264 0.000 1.216 467 P CA -0.021 62.870 63.100 -0.348 0.000 0.771 467 P CB 1.426 32.975 31.700 -0.251 0.000 0.864 468 E N 2.699 122.510 120.200 -0.649 0.000 2.216 468 E HA -0.032 4.320 4.350 0.004 0.000 0.192 468 E C -0.300 175.733 176.600 -0.944 0.000 0.973 468 E CA 0.415 56.290 56.400 -0.875 0.000 0.851 468 E CB 0.067 28.909 29.700 -1.431 0.000 0.804 468 E HN 0.493 nan 8.360 nan 0.000 0.477 469 Y N -1.446 118.460 120.300 -0.657 0.000 2.562 469 Y HA 0.529 5.081 4.550 0.003 0.000 0.343 469 Y C 0.962 176.484 175.900 -0.631 0.000 1.025 469 Y CA -0.613 57.055 58.100 -0.720 0.000 1.082 469 Y CB 1.610 39.266 38.460 -1.339 0.000 1.264 469 Y HN -0.072 nan 8.280 nan 0.000 0.478 470 A N 1.390 124.105 122.820 -0.174 0.000 1.940 470 A HA -0.224 4.098 4.320 0.004 0.000 0.219 470 A C 1.757 179.291 177.584 -0.084 0.000 1.176 470 A CA 2.043 54.033 52.037 -0.077 0.000 0.631 470 A CB -1.159 17.880 19.000 0.065 0.000 0.814 470 A HN 0.834 nan 8.150 nan 0.000 0.446 471 F N 0.117 120.040 119.950 -0.044 0.000 2.451 471 F HA 0.060 4.589 4.527 0.003 0.000 0.299 471 F C 1.452 177.258 175.800 0.009 0.000 1.101 471 F CA 1.191 59.167 58.000 -0.038 0.000 1.436 471 F CB -0.703 38.231 39.000 -0.111 0.000 1.074 471 F HN 0.276 nan 8.300 nan 0.000 0.553 472 E N 0.486 120.446 120.200 -0.400 0.000 2.502 472 E HA -0.029 4.324 4.350 0.004 0.000 0.194 472 E C 1.484 178.102 176.600 0.031 0.000 1.062 472 E CA 0.138 56.456 56.400 -0.136 0.000 0.867 472 E CB -0.062 29.352 29.700 -0.478 0.000 0.888 472 E HN 0.528 nan 8.360 nan 0.000 0.510 473 K N 0.215 120.595 120.400 -0.033 0.000 2.426 473 K HA 0.074 4.397 4.320 0.004 0.000 0.193 473 K C 0.092 176.684 176.600 -0.013 0.000 1.028 473 K CA 0.045 56.309 56.287 -0.039 0.000 1.047 473 K CB 0.794 33.251 32.500 -0.071 0.000 0.821 473 K HN -0.085 nan 8.250 nan 0.000 0.513 474 V N 3.354 123.289 119.914 0.036 0.000 2.439 474 V HA 0.027 4.149 4.120 0.004 0.000 0.271 474 V C -1.632 174.452 176.094 -0.016 0.000 1.040 474 V CA -1.110 61.206 62.300 0.027 0.000 1.002 474 V CB 0.934 32.800 31.823 0.071 0.000 1.000 474 V HN 0.029 nan 8.190 nan 0.000 0.477 475 P HA -0.161 nan 4.420 nan 0.000 0.216 475 P C 1.678 178.930 177.300 -0.080 0.000 1.157 475 P CA 1.724 64.783 63.100 -0.068 0.000 0.880 475 P CB 0.169 31.845 31.700 -0.040 0.000 0.791 476 G N -0.856 107.910 108.800 -0.057 0.000 2.422 476 G HA2 -0.254 3.708 3.960 0.004 0.000 0.218 476 G HA3 -0.254 3.708 3.960 0.004 0.000 0.218 476 G C 1.538 176.369 174.900 -0.114 0.000 1.146 476 G CA 0.689 45.748 45.100 -0.068 0.000 0.769 476 G HN 0.227 nan 8.290 nan 0.000 0.547 477 N N 0.344 118.981 118.700 -0.106 0.000 2.142 477 N HA -0.078 4.664 4.740 0.004 0.000 0.186 477 N C 2.353 177.553 175.510 -0.517 0.000 1.023 477 N CA 1.020 53.948 53.050 -0.204 0.000 0.852 477 N CB -0.469 38.053 38.487 0.059 0.000 0.998 477 N HN 0.201 nan 8.380 nan 0.000 0.424 478 V N 1.531 121.237 119.914 -0.346 0.000 2.358 478 V HA -0.161 3.961 4.120 0.004 0.000 0.246 478 V C 2.423 178.357 176.094 -0.266 0.000 1.047 478 V CA 1.722 63.770 62.300 -0.421 0.000 1.035 478 V CB -1.038 30.484 31.823 -0.501 0.000 0.658 478 V HN 0.272 nan 8.190 nan 0.000 0.452 479 A N -0.109 122.599 122.820 -0.188 0.000 1.908 479 A HA -0.255 4.068 4.320 0.004 0.000 0.218 479 A C 2.308 179.813 177.584 -0.131 0.000 1.181 479 A CA 2.074 54.042 52.037 -0.115 0.000 0.627 479 A CB -0.432 18.516 19.000 -0.087 0.000 0.818 479 A HN 0.559 nan 8.150 nan 0.000 0.445 480 K N -0.926 119.360 120.400 -0.189 0.000 2.057 480 K HA -0.063 4.260 4.320 0.004 0.000 0.206 480 K C 2.155 178.642 176.600 -0.189 0.000 1.050 480 K CA 0.981 57.163 56.287 -0.176 0.000 0.935 480 K CB -0.408 31.980 32.500 -0.187 0.000 0.715 480 K HN 0.464 nan 8.250 nan 0.000 0.439 481 G N 1.275 109.888 108.800 -0.311 0.000 2.418 481 G HA2 -0.259 3.703 3.960 0.004 0.000 0.217 481 G HA3 -0.259 3.703 3.960 0.004 0.000 0.217 481 G C 1.636 176.546 174.900 0.016 0.000 1.158 481 G CA 0.944 45.941 45.100 -0.172 0.000 0.771 481 G HN 0.342 nan 8.290 nan 0.000 0.545 482 A N 1.237 124.080 122.820 0.039 0.000 1.902 482 A HA 0.243 4.565 4.320 0.004 0.000 0.217 482 A C 2.823 180.344 177.584 -0.105 0.000 1.181 482 A CA 2.320 54.344 52.037 -0.021 0.000 0.623 482 A CB -0.827 18.166 19.000 -0.011 0.000 0.818 482 A HN 0.796 nan 8.150 nan 0.000 0.443 483 A N 0.226 122.993 122.820 -0.088 0.000 1.933 483 A HA -0.194 4.128 4.320 0.004 0.000 0.218 483 A C 1.894 179.433 177.584 -0.076 0.000 1.175 483 A CA 1.734 53.720 52.037 -0.085 0.000 0.628 483 A CB -0.628 18.328 19.000 -0.073 0.000 0.814 483 A HN 0.551 nan 8.150 nan 0.000 0.444 484 N N 0.040 118.701 118.700 -0.066 0.000 2.223 484 N HA -0.068 4.675 4.740 0.004 0.000 0.185 484 N C 1.352 176.829 175.510 -0.055 0.000 1.016 484 N CA 1.139 54.158 53.050 -0.051 0.000 0.863 484 N CB -0.354 38.110 38.487 -0.038 0.000 0.983 484 N HN 0.516 nan 8.380 nan 0.000 0.429 485 L N -0.494 120.687 121.223 -0.069 0.000 2.591 485 L HA 0.197 4.539 4.340 0.004 0.000 0.228 485 L C 1.036 177.829 176.870 -0.129 0.000 1.133 485 L CA 0.072 54.855 54.840 -0.095 0.000 0.880 485 L CB -0.198 41.793 42.059 -0.113 0.000 1.033 485 L HN 0.141 nan 8.230 nan 0.000 0.450 486 G N 1.242 109.968 108.800 -0.123 0.000 2.176 486 G HA2 -0.289 3.673 3.960 0.004 0.000 0.252 486 G HA3 -0.289 3.673 3.960 0.004 0.000 0.252 486 G C 0.199 174.996 174.900 -0.171 0.000 1.024 486 G CA -0.174 44.856 45.100 -0.117 0.000 0.755 486 G HN 0.313 nan 8.290 nan 0.000 0.507 487 I N 1.448 121.844 120.570 -0.290 0.000 2.452 487 I HA 0.291 4.464 4.170 0.004 0.000 0.287 487 I C 1.477 177.329 176.117 -0.442 0.000 1.079 487 I CA 0.650 61.613 61.300 -0.561 0.000 1.387 487 I CB 1.317 38.832 38.000 -0.809 0.000 1.404 487 I HN 0.294 nan 8.210 nan 0.000 0.522 488 S N 4.523 119.991 115.700 -0.387 0.000 2.666 488 S HA 0.116 4.589 4.470 0.004 0.000 0.239 488 S C 0.111 174.633 174.600 -0.129 0.000 1.031 488 S CA -0.585 57.534 58.200 -0.136 0.000 1.015 488 S CB -0.115 63.134 63.200 0.083 0.000 0.981 488 S HN 0.533 nan 8.310 nan 0.000 0.547 489 Y N 0.664 120.775 120.300 -0.314 0.000 2.326 489 Y HA 0.789 5.341 4.550 0.003 0.000 0.324 489 Y C -3.030 172.760 175.900 -0.182 0.000 1.291 489 Y CA -3.611 54.168 58.100 -0.536 0.000 1.348 489 Y CB -1.149 36.622 38.460 -1.149 0.000 1.294 489 Y HN -0.159 nan 8.280 nan 0.000 0.525 490 P HA 0.055 nan 4.420 nan 0.000 0.263 490 P C -0.819 176.656 177.300 0.293 0.000 1.175 490 P CA 0.763 64.020 63.100 0.262 0.000 0.761 490 P CB 0.348 32.244 31.700 0.327 0.000 0.794 491 I N 1.939 122.660 120.570 0.252 0.000 2.466 491 I HA 0.528 4.700 4.170 0.004 0.000 0.289 491 I C -0.164 175.926 176.117 -0.045 0.000 1.026 491 I CA -0.871 60.544 61.300 0.193 0.000 1.078 491 I CB 2.094 40.221 38.000 0.212 0.000 1.249 491 I HN 0.247 nan 8.210 nan 0.000 0.429 492 A N 7.739 130.392 122.820 -0.278 0.000 2.273 492 A HA 0.674 4.996 4.320 0.004 0.000 0.315 492 A C -0.541 176.789 177.584 -0.423 0.000 1.256 492 A CA -0.505 51.028 52.037 -0.839 0.000 0.851 492 A CB 0.425 18.733 19.000 -1.153 0.000 1.172 492 A HN 0.711 nan 8.150 nan 0.000 0.508 493 L N 2.525 123.513 121.223 -0.392 0.000 2.407 493 L HA 0.168 4.511 4.340 0.004 0.000 0.282 493 L C 0.130 176.875 176.870 -0.207 0.000 1.110 493 L CA -0.234 54.484 54.840 -0.204 0.000 0.863 493 L CB 0.491 42.451 42.059 -0.166 0.000 1.207 493 L HN 0.702 nan 8.230 nan 0.000 0.454 494 D N 1.957 122.271 120.400 -0.143 0.000 3.168 494 D HA 0.041 4.683 4.640 0.004 0.000 0.255 494 D C 1.154 177.309 176.300 -0.241 0.000 1.314 494 D CA -0.066 53.856 54.000 -0.130 0.000 0.900 494 D CB 0.176 40.975 40.800 -0.001 0.000 1.072 494 D HN 0.301 nan 8.370 nan 0.000 0.487 495 N N 0.498 119.044 118.700 -0.257 0.000 2.334 495 N HA -0.126 4.617 4.740 0.004 0.000 0.187 495 N C 0.605 175.743 175.510 -0.620 0.000 1.016 495 N CA 0.743 53.569 53.050 -0.374 0.000 0.879 495 N CB 0.034 38.386 38.487 -0.224 0.000 0.965 495 N HN 0.322 nan 8.380 nan 0.000 0.438 496 N N -0.127 118.292 118.700 -0.469 0.000 2.238 496 N HA 0.045 4.787 4.740 0.004 0.000 0.222 496 N C -0.479 174.857 175.510 -0.289 0.000 1.133 496 N CA -0.128 52.672 53.050 -0.417 0.000 0.854 496 N CB 0.215 38.619 38.487 -0.139 0.000 1.041 496 N HN 0.162 nan 8.380 nan 0.000 0.510 497 Y N -1.019 119.249 120.300 -0.054 0.000 4.538 497 Y HA -0.349 4.203 4.550 0.004 0.000 0.225 497 Y C 1.623 177.568 175.900 0.075 0.000 1.074 497 Y CA 0.270 58.346 58.100 -0.042 0.000 1.942 497 Y CB -2.380 35.967 38.460 -0.189 0.000 1.618 497 Y HN 0.167 nan 8.280 nan 0.000 0.642 498 A N -0.653 122.251 122.820 0.140 0.000 1.930 498 A HA -0.146 4.176 4.320 0.004 0.000 0.217 498 A C 2.171 179.876 177.584 0.202 0.000 1.175 498 A CA 2.219 54.343 52.037 0.147 0.000 0.627 498 A CB -0.621 18.431 19.000 0.087 0.000 0.815 498 A HN 0.526 nan 8.150 nan 0.000 0.443 499 T N -1.505 113.185 114.554 0.228 0.000 2.851 499 T HA -0.116 4.237 4.350 0.004 0.000 0.262 499 T C 1.618 176.571 174.700 0.422 0.000 1.043 499 T CA 0.853 63.130 62.100 0.294 0.000 1.140 499 T CB -0.309 68.662 68.868 0.172 0.000 0.872 499 T HN 0.698 nan 8.240 nan 0.000 0.446 500 W N 2.321 123.745 121.300 0.206 0.000 2.318 500 W HA -0.208 4.454 4.660 0.004 0.000 0.313 500 W C 1.740 178.223 176.519 -0.060 0.000 1.221 500 W CA 1.678 58.998 57.345 -0.042 0.000 1.266 500 W CB -0.934 28.481 29.460 -0.075 0.000 1.150 500 W HN 0.213 nan 8.180 nan 0.000 0.496 501 T N 0.884 115.660 114.554 0.370 0.000 2.777 501 T HA -0.233 4.120 4.350 0.004 0.000 0.266 501 T C 1.490 176.264 174.700 0.124 0.000 1.040 501 T CA 1.801 64.033 62.100 0.220 0.000 1.141 501 T CB -0.553 68.430 68.868 0.191 0.000 0.868 501 T HN 0.086 nan 8.240 nan 0.000 0.444 502 N N 0.214 119.015 118.700 0.168 0.000 2.309 502 N HA -0.067 4.676 4.740 0.004 0.000 0.182 502 N C 0.995 176.520 175.510 0.025 0.000 1.018 502 N CA 0.969 54.086 53.050 0.111 0.000 0.876 502 N CB -0.256 38.331 38.487 0.165 0.000 0.972 502 N HN 0.396 nan 8.380 nan 0.000 0.434 503 Y N 0.585 120.842 120.300 -0.071 0.000 2.490 503 Y HA 0.271 4.823 4.550 0.004 0.000 0.281 503 Y C 0.346 176.174 175.900 -0.120 0.000 1.174 503 Y CA 0.153 58.144 58.100 -0.183 0.000 1.295 503 Y CB 0.185 38.409 38.460 -0.393 0.000 1.062 503 Y HN -0.061 nan 8.280 nan 0.000 0.522 504 R N 0.146 120.625 120.500 -0.034 0.000 3.641 504 R HA -0.256 4.086 4.340 0.004 0.000 0.286 504 R C -0.266 175.942 176.300 -0.152 0.000 1.153 504 R CA 0.566 56.634 56.100 -0.054 0.000 0.775 504 R CB -2.297 28.014 30.300 0.018 0.000 1.215 504 R HN 0.271 nan 8.270 nan 0.000 0.474 505 N N 0.888 119.257 118.700 -0.552 0.000 2.444 505 N HA 0.130 4.873 4.740 0.004 0.000 0.255 505 N C 0.872 175.631 175.510 -1.251 0.000 1.255 505 N CA 0.043 52.443 53.050 -1.082 0.000 0.933 505 N CB 0.829 38.119 38.487 -1.995 0.000 1.143 505 N HN 0.307 nan 8.380 nan 0.000 0.453 506 R N 0.259 119.952 120.500 -1.345 0.000 2.582 506 R HA 0.176 4.518 4.340 0.004 0.000 0.285 506 R C -0.761 174.878 176.300 -1.103 0.000 0.940 506 R CA -0.062 55.431 56.100 -1.011 0.000 1.072 506 R CB 0.338 30.050 30.300 -0.981 0.000 1.527 506 R HN 0.606 nan 8.270 nan 0.000 0.538 507 Y N -1.318 118.421 120.300 -0.934 0.000 2.609 507 Y HA 0.480 5.033 4.550 0.004 0.000 0.342 507 Y C -0.817 174.872 175.900 -0.351 0.000 1.058 507 Y CA -1.125 56.697 58.100 -0.463 0.000 1.055 507 Y CB 1.221 39.489 38.460 -0.320 0.000 1.292 507 Y HN -0.131 nan 8.280 nan 0.000 0.476 508 W N 3.861 125.337 121.300 0.293 0.000 2.471 508 W HA 0.396 5.058 4.660 0.003 0.000 0.318 508 W C -2.648 173.998 176.519 0.211 0.000 1.034 508 W CA -1.676 55.833 57.345 0.273 0.000 1.224 508 W CB 1.830 31.443 29.460 0.255 0.000 1.335 508 W HN 0.290 nan 8.180 nan 0.000 0.452 509 P HA 0.673 nan 4.420 nan 0.000 0.281 509 P C -1.210 176.259 177.300 0.282 0.000 1.281 509 P CA -0.352 63.001 63.100 0.421 0.000 0.811 509 P CB 2.425 34.349 31.700 0.373 0.000 1.154 510 A N 0.272 123.288 122.820 0.328 0.000 2.547 510 A HA 0.592 4.914 4.320 0.004 0.000 0.297 510 A C -1.195 176.666 177.584 0.463 0.000 1.056 510 A CA -0.547 51.668 52.037 0.296 0.000 0.688 510 A CB 1.427 20.437 19.000 0.017 0.000 1.282 510 A HN 0.533 nan 8.150 nan 0.000 0.400 511 E N 0.367 120.773 120.200 0.343 0.000 2.293 511 E HA 0.544 4.896 4.350 0.004 0.000 0.270 511 E C -2.044 174.686 176.600 0.218 0.000 0.879 511 E CA -0.461 56.163 56.400 0.373 0.000 0.756 511 E CB 2.357 32.248 29.700 0.318 0.000 1.208 511 E HN 0.548 nan 8.360 nan 0.000 0.428 512 Y N 1.327 121.780 120.300 0.256 0.000 2.326 512 Y HA 0.327 4.880 4.550 0.004 0.000 0.329 512 Y C -0.635 175.382 175.900 0.194 0.000 0.973 512 Y CA -0.908 57.332 58.100 0.234 0.000 1.162 512 Y CB 1.225 39.910 38.460 0.374 0.000 1.147 512 Y HN 0.351 nan 8.280 nan 0.000 0.456 513 L N 5.579 126.973 121.223 0.285 0.000 2.257 513 L HA 0.619 4.961 4.340 0.004 0.000 0.290 513 L C -0.951 176.020 176.870 0.168 0.000 1.044 513 L CA -0.449 54.513 54.840 0.204 0.000 0.810 513 L CB 0.180 42.341 42.059 0.171 0.000 1.193 513 L HN 0.508 nan 8.230 nan 0.000 0.425 514 I N 4.411 125.066 120.570 0.141 0.000 2.377 514 I HA 0.332 4.505 4.170 0.004 0.000 0.293 514 I C -0.275 175.882 176.117 0.065 0.000 0.987 514 I CA -0.909 60.459 61.300 0.113 0.000 1.185 514 I CB 1.549 39.627 38.000 0.130 0.000 1.341 514 I HN 0.636 nan 8.210 nan 0.000 0.455 515 D N 5.072 125.500 120.400 0.046 0.000 2.433 515 D HA 0.220 4.862 4.640 0.004 0.000 0.255 515 D C 1.060 177.374 176.300 0.024 0.000 1.226 515 D CA -0.580 53.432 54.000 0.020 0.000 1.015 515 D CB 0.867 41.672 40.800 0.008 0.000 1.091 515 D HN 0.536 nan 8.370 nan 0.000 0.527 516 A N -0.604 122.223 122.820 0.011 0.000 2.125 516 A HA -0.087 4.235 4.320 0.004 0.000 0.219 516 A C 1.857 179.451 177.584 0.017 0.000 1.156 516 A CA 2.024 54.069 52.037 0.014 0.000 0.671 516 A CB -1.206 17.797 19.000 0.004 0.000 0.794 516 A HN 0.732 nan 8.150 nan 0.000 0.459 517 T N -5.284 109.280 114.554 0.016 0.000 3.081 517 T HA 0.408 4.761 4.350 0.004 0.000 0.250 517 T C 1.323 176.037 174.700 0.024 0.000 1.100 517 T CA 1.072 63.181 62.100 0.016 0.000 1.038 517 T CB 0.179 69.054 68.868 0.011 0.000 0.962 517 T HN 1.627 nan 8.240 nan 0.000 0.516 518 G N 0.740 109.560 108.800 0.033 0.000 2.141 518 G HA2 -0.192 3.771 3.960 0.004 0.000 0.231 518 G HA3 -0.192 3.771 3.960 0.004 0.000 0.231 518 G C 0.063 174.990 174.900 0.046 0.000 0.984 518 G CA 0.004 45.131 45.100 0.044 0.000 0.660 518 G HN 0.706 nan 8.290 nan 0.000 0.525 519 T N 1.014 115.592 114.554 0.040 0.000 2.837 519 T HA 0.538 4.891 4.350 0.004 0.000 0.285 519 T C 0.643 175.377 174.700 0.057 0.000 0.984 519 T CA -0.364 61.758 62.100 0.038 0.000 1.049 519 T CB 2.377 71.259 68.868 0.023 0.000 0.947 519 T HN 0.435 nan 8.240 nan 0.000 0.472 520 V N 5.077 125.031 119.914 0.067 0.000 2.572 520 V HA 0.208 4.330 4.120 0.004 0.000 0.291 520 V C 1.157 177.293 176.094 0.070 0.000 1.039 520 V CA -0.028 62.333 62.300 0.101 0.000 1.055 520 V CB 0.667 32.566 31.823 0.128 0.000 0.969 520 V HN 0.779 nan 8.190 nan 0.000 0.482 521 R N 2.113 122.662 120.500 0.082 0.000 2.487 521 R HA 0.265 4.607 4.340 0.004 0.000 0.272 521 R C -0.090 176.277 176.300 0.112 0.000 0.928 521 R CA -0.131 56.007 56.100 0.064 0.000 1.077 521 R CB 0.288 30.611 30.300 0.038 0.000 1.265 521 R HN 0.885 nan 8.270 nan 0.000 0.537 522 H N -0.349 118.709 119.070 -0.020 0.000 3.123 522 H HA 0.527 5.086 4.556 0.004 0.000 0.346 522 H C -1.561 173.720 175.328 -0.080 0.000 1.138 522 H CA -0.434 55.579 56.048 -0.057 0.000 1.273 522 H CB 1.137 30.867 29.762 -0.053 0.000 1.926 522 H HN -0.083 nan 8.280 nan 0.000 0.524 523 I N 4.688 124.907 120.570 -0.586 0.000 2.534 523 I HA 0.316 4.488 4.170 0.004 0.000 0.288 523 I C -1.027 174.632 176.117 -0.763 0.000 1.077 523 I CA -0.689 60.219 61.300 -0.653 0.000 1.051 523 I CB 2.016 39.607 38.000 -0.682 0.000 1.234 523 I HN 0.428 nan 8.210 nan 0.000 0.425 524 K N 6.369 126.445 120.400 -0.540 0.000 2.545 524 K HA 0.527 4.849 4.320 0.004 0.000 0.252 524 K C -1.701 174.907 176.600 0.013 0.000 0.948 524 K CA -0.477 55.619 56.287 -0.318 0.000 0.827 524 K CB 1.347 33.741 32.500 -0.175 0.000 1.128 524 K HN 0.232 nan 8.250 nan 0.000 0.429 525 F N 2.203 122.032 119.950 -0.202 0.000 2.404 525 F HA 0.582 5.111 4.527 0.003 0.000 0.339 525 F C 1.062 176.756 175.800 -0.177 0.000 1.105 525 F CA -0.274 57.634 58.000 -0.154 0.000 1.087 525 F CB 1.255 40.172 39.000 -0.139 0.000 1.143 525 F HN 0.843 nan 8.300 nan 0.000 0.491 526 G N 2.513 111.342 108.800 0.049 0.000 2.746 526 G HA2 -0.174 3.789 3.960 0.004 0.000 0.685 526 G HA3 -0.174 3.789 3.960 0.004 0.000 0.685 526 G C -0.741 174.173 174.900 0.024 0.000 1.350 526 G CA -0.912 44.180 45.100 -0.014 0.000 0.837 526 G HN 0.804 nan 8.290 nan 0.000 0.564 527 E N 0.277 120.494 120.200 0.028 0.000 2.289 527 E HA 0.543 4.895 4.350 0.004 0.000 0.278 527 E C 0.751 177.278 176.600 -0.122 0.000 1.032 527 E CA 0.671 57.079 56.400 0.013 0.000 0.854 527 E CB 0.621 30.381 29.700 0.099 0.000 1.046 527 E HN 2.269 nan 8.360 nan 0.000 0.409 528 G N 3.409 111.970 108.800 -0.397 0.000 2.371 528 G HA2 -0.107 3.855 3.960 0.004 0.000 0.663 528 G HA3 -0.107 3.855 3.960 0.004 0.000 0.663 528 G C -0.880 173.626 174.900 -0.656 0.000 1.311 528 G CA -0.392 44.380 45.100 -0.547 0.000 0.985 528 G HN 0.688 nan 8.290 nan 0.000 0.566 529 D N -1.100 119.052 120.400 -0.413 0.000 2.689 529 D HA -0.190 4.453 4.640 0.004 0.000 0.237 529 D C 1.053 177.261 176.300 -0.154 0.000 1.148 529 D CA 1.582 55.461 54.000 -0.202 0.000 0.656 529 D CB -1.084 39.655 40.800 -0.101 0.000 1.050 529 D HN 0.597 nan 8.370 nan 0.000 0.426 530 Y N 0.300 120.644 120.300 0.073 0.000 2.181 530 Y HA -0.180 4.373 4.550 0.004 0.000 0.288 530 Y C 2.368 178.437 175.900 0.282 0.000 1.146 530 Y CA 1.245 59.478 58.100 0.222 0.000 1.164 530 Y CB -0.205 38.263 38.460 0.014 0.000 0.982 530 Y HN 0.122 nan 8.280 nan 0.000 0.515 531 N N -0.115 118.767 118.700 0.303 0.000 2.166 531 N HA -0.151 4.591 4.740 0.004 0.000 0.186 531 N C 1.915 177.471 175.510 0.077 0.000 1.019 531 N CA 1.205 54.373 53.050 0.198 0.000 0.856 531 N CB -0.740 37.836 38.487 0.149 0.000 0.993 531 N HN 0.165 nan 8.380 nan 0.000 0.426 532 V N 0.850 120.793 119.914 0.047 0.000 2.295 532 V HA -0.215 3.907 4.120 0.004 0.000 0.246 532 V C 2.116 178.127 176.094 -0.138 0.000 1.049 532 V CA 1.894 64.178 62.300 -0.027 0.000 1.024 532 V CB -0.879 30.948 31.823 0.007 0.000 0.648 532 V HN 0.364 nan 8.190 nan 0.000 0.447 533 T N -0.707 113.792 114.554 -0.092 0.000 2.777 533 T HA -0.213 4.139 4.350 0.004 0.000 0.266 533 T C 1.869 176.301 174.700 -0.447 0.000 1.040 533 T CA 1.679 63.618 62.100 -0.268 0.000 1.141 533 T CB -0.197 68.693 68.868 0.037 0.000 0.868 533 T HN 0.636 nan 8.240 nan 0.000 0.444 534 E N 0.521 120.474 120.200 -0.412 0.000 2.110 534 E HA -0.158 4.194 4.350 0.004 0.000 0.193 534 E C 2.067 178.454 176.600 -0.356 0.000 0.988 534 E CA 1.344 57.394 56.400 -0.583 0.000 0.804 534 E CB -0.111 29.463 29.700 -0.211 0.000 0.745 534 E HN 0.347 nan 8.360 nan 0.000 0.458 535 T N 1.214 115.639 114.554 -0.216 0.000 2.720 535 T HA -0.137 4.215 4.350 0.004 0.000 0.268 535 T C 1.778 176.339 174.700 -0.232 0.000 1.037 535 T CA 1.256 63.251 62.100 -0.174 0.000 1.144 535 T CB -0.139 68.662 68.868 -0.112 0.000 0.864 535 T HN 0.183 nan 8.240 nan 0.000 0.444 536 L N 0.579 121.625 121.223 -0.296 0.000 2.156 536 L HA -0.034 4.308 4.340 0.004 0.000 0.208 536 L C 2.625 179.318 176.870 -0.295 0.000 1.095 536 L CA 0.598 55.261 54.840 -0.294 0.000 0.770 536 L CB -0.638 41.182 42.059 -0.397 0.000 0.914 536 L HN 0.147 nan 8.230 nan 0.000 0.439 537 V N 0.189 119.876 119.914 -0.379 0.000 2.295 537 V HA -0.294 3.828 4.120 0.004 0.000 0.246 537 V C 2.633 178.477 176.094 -0.417 0.000 1.049 537 V CA 1.832 63.892 62.300 -0.399 0.000 1.024 537 V CB -0.568 30.923 31.823 -0.552 0.000 0.648 537 V HN 0.429 nan 8.190 nan 0.000 0.447 538 R N -0.527 119.703 120.500 -0.450 0.000 2.096 538 R HA -0.180 4.162 4.340 0.004 0.000 0.235 538 R C 2.418 178.571 176.300 -0.245 0.000 1.127 538 R CA 1.545 57.404 56.100 -0.401 0.000 0.968 538 R CB -0.340 29.781 30.300 -0.299 0.000 0.861 538 R HN 0.598 nan 8.270 nan 0.000 0.440 539 Q N 0.423 120.103 119.800 -0.200 0.000 2.084 539 Q HA -0.119 4.223 4.340 0.004 0.000 0.202 539 Q C 2.177 178.101 176.000 -0.126 0.000 0.978 539 Q CA 1.250 56.969 55.803 -0.140 0.000 0.844 539 Q CB -0.051 28.612 28.738 -0.125 0.000 0.898 539 Q HN 0.364 nan 8.270 nan 0.000 0.426 540 L N 0.225 121.362 121.223 -0.143 0.000 2.141 540 L HA -0.160 4.182 4.340 0.004 0.000 0.209 540 L C 2.205 179.013 176.870 -0.103 0.000 1.094 540 L CA 0.602 55.378 54.840 -0.107 0.000 0.763 540 L CB -0.274 41.725 42.059 -0.099 0.000 0.908 540 L HN 0.264 nan 8.230 nan 0.000 0.437 541 L N -0.287 120.848 121.223 -0.147 0.000 2.093 541 L HA -0.213 4.129 4.340 0.004 0.000 0.208 541 L C 2.244 179.062 176.870 -0.086 0.000 1.085 541 L CA 1.260 56.025 54.840 -0.125 0.000 0.755 541 L CB -0.468 41.474 42.059 -0.196 0.000 0.904 541 L HN 0.339 nan 8.230 nan 0.000 0.435 542 N N -0.172 118.472 118.700 -0.093 0.000 2.216 542 N HA -0.183 4.559 4.740 0.004 0.000 0.183 542 N C 1.470 176.951 175.510 -0.048 0.000 1.017 542 N CA 1.130 54.142 53.050 -0.063 0.000 0.861 542 N CB 0.084 38.532 38.487 -0.065 0.000 0.986 542 N HN 0.164 nan 8.380 nan 0.000 0.428 543 D N -0.264 120.105 120.400 -0.053 0.000 2.144 543 D HA -0.055 4.587 4.640 0.004 0.000 0.200 543 D C 1.657 177.940 176.300 -0.029 0.000 0.978 543 D CA 1.092 55.069 54.000 -0.038 0.000 0.833 543 D CB -0.336 40.441 40.800 -0.039 0.000 0.961 543 D HN 0.416 nan 8.370 nan 0.000 0.470 544 A N 0.038 122.839 122.820 -0.032 0.000 1.930 544 A HA -0.064 4.259 4.320 0.004 0.000 0.215 544 A C 1.447 179.022 177.584 -0.016 0.000 1.176 544 A CA 0.833 52.858 52.037 -0.020 0.000 0.632 544 A CB 0.035 19.023 19.000 -0.019 0.000 0.819 544 A HN 0.075 nan 8.150 nan 0.000 0.445 545 K N 0.334 120.721 120.400 -0.021 0.000 2.827 545 K HA 0.328 4.650 4.320 0.004 0.000 0.186 545 K C -3.123 173.467 176.600 -0.018 0.000 1.093 545 K CA -2.171 54.108 56.287 -0.015 0.000 0.993 545 K CB 1.123 33.617 32.500 -0.010 0.000 1.199 545 K HN -0.007 nan 8.250 nan 0.000 0.598 546 P HA -0.010 nan 4.420 nan 0.000 0.261 546 P C 0.515 177.807 177.300 -0.013 0.000 1.183 546 P CA 1.269 64.359 63.100 -0.017 0.000 0.761 546 P CB 0.801 32.492 31.700 -0.014 0.000 0.785 547 G N 1.671 110.463 108.800 -0.014 0.000 2.176 547 G HA2 -0.247 3.715 3.960 0.004 0.000 0.253 547 G HA3 -0.247 3.715 3.960 0.004 0.000 0.253 547 G C 0.262 175.158 174.900 -0.006 0.000 0.979 547 G CA -0.084 45.011 45.100 -0.009 0.000 0.641 547 G HN 0.680 nan 8.290 nan 0.000 0.530 548 V N 1.149 121.057 119.914 -0.009 0.000 2.694 548 V HA 0.352 4.475 4.120 0.004 0.000 0.306 548 V C 0.742 176.838 176.094 0.004 0.000 1.054 548 V CA 0.556 62.854 62.300 -0.003 0.000 1.161 548 V CB 0.626 32.444 31.823 -0.009 0.000 0.916 548 V HN 0.304 nan 8.190 nan 0.000 0.490 549 K N 7.151 127.560 120.400 0.015 0.000 2.211 549 K HA 0.562 4.884 4.320 0.004 0.000 0.275 549 K C -0.913 175.715 176.600 0.046 0.000 1.024 549 K CA -0.283 56.019 56.287 0.024 0.000 0.887 549 K CB 1.203 33.715 32.500 0.020 0.000 1.084 549 K HN 0.595 nan 8.250 nan 0.000 0.463 550 L N 4.139 125.399 121.223 0.062 0.000 2.341 550 L HA 0.544 4.886 4.340 0.004 0.000 0.267 550 L C -1.751 175.187 176.870 0.114 0.000 1.009 550 L CA -2.145 52.770 54.840 0.124 0.000 0.819 550 L CB 1.354 43.508 42.059 0.159 0.000 1.323 550 L HN 0.550 nan 8.230 nan 0.000 0.425 551 P HA 0.152 nan 4.420 nan 0.000 0.275 551 P C -1.059 176.297 177.300 0.092 0.000 1.266 551 P CA -0.646 62.492 63.100 0.063 0.000 0.793 551 P CB 0.623 32.325 31.700 0.004 0.000 1.074 552 Q N 0.050 119.887 119.800 0.062 0.000 2.454 552 Q HA 0.181 4.524 4.340 0.004 0.000 0.247 552 Q C -1.912 174.151 176.000 0.105 0.000 1.028 552 Q CA -1.198 54.651 55.803 0.077 0.000 0.910 552 Q CB -0.954 27.815 28.738 0.053 0.000 1.276 552 Q HN 0.341 nan 8.270 nan 0.000 0.489 553 P HA -0.081 nan 4.420 nan 0.000 0.263 553 P C 0.504 177.903 177.300 0.166 0.000 1.175 553 P CA 0.508 63.724 63.100 0.193 0.000 0.761 553 P CB 0.514 32.314 31.700 0.167 0.000 0.794 554 S N 2.435 118.267 115.700 0.219 0.000 2.419 554 S HA -0.133 4.339 4.470 0.004 0.000 0.233 554 S C 1.802 176.493 174.600 0.151 0.000 1.016 554 S CA 1.633 59.924 58.200 0.152 0.000 0.974 554 S CB -0.748 62.581 63.200 0.214 0.000 0.786 554 S HN 0.580 nan 8.310 nan 0.000 0.492 555 S N 0.809 116.656 115.700 0.246 0.000 2.469 555 S HA -0.127 4.345 4.470 0.004 0.000 0.238 555 S C 1.950 176.628 174.600 0.129 0.000 0.998 555 S CA 1.502 59.833 58.200 0.217 0.000 0.957 555 S CB -1.394 61.969 63.200 0.271 0.000 0.764 555 S HN 0.801 nan 8.310 nan 0.000 0.514 556 T N -0.038 114.578 114.554 0.103 0.000 2.915 556 T HA -0.072 4.280 4.350 0.004 0.000 0.269 556 T C 1.719 176.443 174.700 0.040 0.000 1.071 556 T CA 1.548 63.689 62.100 0.068 0.000 1.132 556 T CB -0.965 67.938 68.868 0.058 0.000 0.878 556 T HN 0.665 nan 8.240 nan 0.000 0.479 557 T N -2.014 112.554 114.554 0.023 0.000 3.040 557 T HA 0.286 4.639 4.350 0.004 0.000 0.266 557 T C 0.323 174.997 174.700 -0.042 0.000 1.005 557 T CA -0.415 61.680 62.100 -0.008 0.000 0.906 557 T CB 0.221 69.077 68.868 -0.020 0.000 1.082 557 T HN 0.249 nan 8.240 nan 0.000 0.531 558 T N 5.440 119.966 114.554 -0.046 0.000 2.842 558 T HA 0.484 4.837 4.350 0.004 0.000 0.308 558 T C -2.776 171.885 174.700 -0.065 0.000 1.041 558 T CA -1.222 60.790 62.100 -0.146 0.000 0.964 558 T CB 1.669 70.364 68.868 -0.289 0.000 0.972 558 T HN 0.179 nan 8.240 nan 0.000 0.460 559 P HA 0.178 nan 4.420 nan 0.000 0.271 559 P C -0.726 176.655 177.300 0.134 0.000 1.216 559 P CA -0.321 62.803 63.100 0.040 0.000 0.776 559 P CB 0.830 32.540 31.700 0.017 0.000 0.881 560 D N 2.922 123.449 120.400 0.211 0.000 2.393 560 D HA 0.122 4.765 4.640 0.004 0.000 0.232 560 D C 0.468 176.895 176.300 0.213 0.000 1.192 560 D CA -0.217 53.957 54.000 0.289 0.000 0.882 560 D CB -0.057 40.905 40.800 0.269 0.000 1.038 560 D HN 0.254 nan 8.370 nan 0.000 0.499 561 L N 3.071 124.429 121.223 0.225 0.000 2.791 561 L HA 0.164 4.506 4.340 0.004 0.000 0.239 561 L C 0.657 177.632 176.870 0.174 0.000 1.203 561 L CA -0.270 54.668 54.840 0.162 0.000 1.002 561 L CB -0.082 42.052 42.059 0.124 0.000 1.295 561 L HN 0.186 nan 8.230 nan 0.000 0.504 562 T N 1.872 116.548 114.554 0.203 0.000 2.867 562 T HA 0.154 4.506 4.350 0.004 0.000 0.297 562 T C -1.937 172.836 174.700 0.122 0.000 0.989 562 T CA -0.570 61.630 62.100 0.167 0.000 1.159 562 T CB 0.452 69.400 68.868 0.134 0.000 0.928 562 T HN 0.040 nan 8.240 nan 0.000 0.538 563 P HA 0.410 nan 4.420 nan 0.000 0.274 563 P C 0.139 177.489 177.300 0.083 0.000 1.256 563 P CA -0.577 62.584 63.100 0.103 0.000 0.795 563 P CB 0.407 32.181 31.700 0.122 0.000 1.038 564 R N 0.729 121.272 120.500 0.072 0.000 2.537 564 R HA 0.423 4.765 4.340 0.004 0.000 0.280 564 R C 0.927 177.270 176.300 0.071 0.000 1.058 564 R CA 0.351 56.489 56.100 0.064 0.000 1.057 564 R CB -1.164 29.172 30.300 0.060 0.000 0.973 564 R HN 0.650 nan 8.270 nan 0.000 0.438 565 A N 1.356 124.211 122.820 0.059 0.000 2.958 565 A HA 0.491 4.813 4.320 0.004 0.000 0.247 565 A C 1.041 178.663 177.584 0.064 0.000 1.679 565 A CA 0.619 52.690 52.037 0.057 0.000 1.345 565 A CB -0.660 18.360 19.000 0.034 0.000 1.013 565 A HN 1.834 nan 8.150 nan 0.000 0.641 566 A N 0.396 123.271 122.820 0.091 0.000 2.676 566 A HA 0.529 4.851 4.320 0.004 0.000 0.258 566 A C 0.003 177.699 177.584 0.187 0.000 0.898 566 A CA -0.324 51.778 52.037 0.109 0.000 1.087 566 A CB -0.049 19.023 19.000 0.120 0.000 1.214 566 A HN 0.429 nan 8.150 nan 0.000 0.474 567 L N 0.110 121.411 121.223 0.129 0.000 2.439 567 L HA 0.390 4.732 4.340 0.004 0.000 0.259 567 L C 0.729 177.585 176.870 -0.022 0.000 1.129 567 L CA -0.700 54.194 54.840 0.091 0.000 0.803 567 L CB 0.716 42.830 42.059 0.091 0.000 1.161 567 L HN 0.183 nan 8.230 nan 0.000 0.462 568 T N 1.823 116.218 114.554 -0.265 0.000 2.934 568 T HA 0.076 4.429 4.350 0.004 0.000 0.306 568 T C -2.199 172.390 174.700 -0.185 0.000 1.042 568 T CA -0.476 61.407 62.100 -0.361 0.000 1.145 568 T CB 0.294 68.685 68.868 -0.796 0.000 0.982 568 T HN 0.337 nan 8.240 nan 0.000 0.544 569 P HA 0.110 nan 4.420 nan 0.000 0.269 569 P C -0.050 177.354 177.300 0.172 0.000 1.215 569 P CA -0.462 62.692 63.100 0.090 0.000 0.780 569 P CB 0.358 32.102 31.700 0.073 0.000 0.898 570 E N 0.900 121.165 120.200 0.107 0.000 2.694 570 E HA -0.042 4.310 4.350 0.004 0.000 0.250 570 E C -0.625 175.836 176.600 -0.233 0.000 0.963 570 E CA 0.465 56.830 56.400 -0.058 0.000 0.949 570 E CB -0.190 29.339 29.700 -0.285 0.000 0.911 570 E HN 0.287 nan 8.360 nan 0.000 0.500 571 T N 6.026 120.563 114.554 -0.029 0.000 2.891 571 T HA 0.154 4.507 4.350 0.004 0.000 0.315 571 T C -0.960 173.660 174.700 -0.134 0.000 1.054 571 T CA -0.266 61.831 62.100 -0.006 0.000 0.958 571 T CB -0.283 68.735 68.868 0.250 0.000 1.008 571 T HN 0.262 nan 8.240 nan 0.000 0.521 572 Y N 1.262 121.588 120.300 0.043 0.000 2.309 572 Y HA 0.316 4.869 4.550 0.004 0.000 0.327 572 Y C 0.712 176.519 175.900 -0.155 0.000 1.172 572 Y CA -1.092 57.050 58.100 0.070 0.000 1.280 572 Y CB 0.427 38.955 38.460 0.114 0.000 1.234 572 Y HN 0.587 nan 8.280 nan 0.000 0.512 573 F N -0.128 119.918 119.950 0.160 0.000 2.720 573 F HA 0.291 4.820 4.527 0.004 0.000 0.301 573 F C 1.491 177.413 175.800 0.205 0.000 1.103 573 F CA -0.368 57.669 58.000 0.062 0.000 1.291 573 F CB 0.077 38.982 39.000 -0.159 0.000 1.086 573 F HN 0.621 nan 8.300 nan 0.000 0.592 574 G N 0.778 109.788 108.800 0.350 0.000 2.398 574 G HA2 0.296 4.258 3.960 0.004 0.000 0.246 574 G HA3 0.296 4.258 3.960 0.004 0.000 0.246 574 G C 1.238 176.238 174.900 0.166 0.000 1.289 574 G CA 0.146 45.386 45.100 0.234 0.000 0.869 574 G HN 0.187 nan 8.290 nan 0.000 0.543 575 V N 1.719 121.649 119.914 0.027 0.000 2.380 575 V HA -0.109 4.013 4.120 0.004 0.000 0.251 575 V C 2.426 178.499 176.094 -0.035 0.000 1.063 575 V CA 2.285 64.585 62.300 -0.000 0.000 1.055 575 V CB -1.057 30.567 31.823 -0.331 0.000 0.657 575 V HN 0.682 nan 8.190 nan 0.000 0.455 576 G N -0.458 108.320 108.800 -0.036 0.000 2.572 576 G HA2 0.106 4.068 3.960 0.004 0.000 0.216 576 G HA3 0.106 4.068 3.960 0.004 0.000 0.216 576 G C 1.563 176.500 174.900 0.062 0.000 1.133 576 G CA 0.821 46.022 45.100 0.169 0.000 0.791 576 G HN 0.842 nan 8.290 nan 0.000 0.538 577 K N -0.164 120.239 120.400 0.004 0.000 2.373 577 K HA 0.543 4.865 4.320 0.004 0.000 0.200 577 K C 0.784 177.398 176.600 0.023 0.000 1.054 577 K CA 0.219 56.437 56.287 -0.114 0.000 1.065 577 K CB -0.025 32.197 32.500 -0.463 0.000 0.886 577 K HN 0.271 nan 8.250 nan 0.000 0.546 578 V N 2.349 122.291 119.914 0.046 0.000 2.557 578 V HA 0.140 4.263 4.120 0.004 0.000 0.301 578 V C 1.189 177.301 176.094 0.030 0.000 1.026 578 V CA 1.066 63.376 62.300 0.015 0.000 1.137 578 V CB 1.170 32.806 31.823 -0.311 0.000 0.917 578 V HN 0.659 nan 8.190 nan 0.000 0.484 579 V N 2.571 122.543 119.914 0.097 0.000 3.485 579 V HA 0.392 4.514 4.120 0.004 0.000 0.280 579 V C 0.665 176.776 176.094 0.028 0.000 1.495 579 V CA 0.649 62.992 62.300 0.072 0.000 1.018 579 V CB 0.209 32.110 31.823 0.130 0.000 0.818 579 V HN 0.900 nan 8.190 nan 0.000 0.436 580 N N -0.041 118.675 118.700 0.027 0.000 2.571 580 N HA 0.152 4.894 4.740 0.004 0.000 0.298 580 N C -0.657 174.710 175.510 -0.238 0.000 1.671 580 N CA -0.438 52.591 53.050 -0.036 0.000 0.900 580 N CB -0.026 38.487 38.487 0.045 0.000 1.365 580 N HN 0.576 nan 8.380 nan 0.000 0.493 581 Y N 1.152 121.114 120.300 -0.563 0.000 2.436 581 Y HA 0.562 5.115 4.550 0.004 0.000 0.343 581 Y C 1.140 176.699 175.900 -0.569 0.000 1.008 581 Y CA -0.278 57.176 58.100 -1.077 0.000 1.241 581 Y CB 0.862 38.718 38.460 -1.006 0.000 1.153 581 Y HN 0.237 nan 8.280 nan 0.000 0.521 582 G N 4.221 112.415 108.800 -1.011 0.000 3.337 582 G HA2 0.264 4.226 3.960 0.004 0.000 0.246 582 G HA3 0.264 4.226 3.960 0.004 0.000 0.246 582 G C 0.529 174.998 174.900 -0.718 0.000 1.131 582 G CA 0.142 44.838 45.100 -0.674 0.000 0.773 582 G HN 0.978 nan 8.290 nan 0.000 0.544 583 G N -0.437 107.584 108.800 -1.299 0.000 2.588 583 G HA2 0.517 4.479 3.960 0.004 0.000 0.281 583 G HA3 0.517 4.479 3.960 0.004 0.000 0.281 583 G C 0.555 175.257 174.900 -0.330 0.000 1.236 583 G CA 0.076 44.775 45.100 -0.667 0.000 0.969 583 G HN 0.330 nan 8.290 nan 0.000 0.504 584 G N -1.950 106.846 108.800 -0.006 0.000 2.525 584 G HA2 0.611 4.573 3.960 0.004 0.000 0.287 584 G HA3 0.611 4.573 3.960 0.004 0.000 0.287 584 G C 0.813 175.847 174.900 0.223 0.000 1.350 584 G CA 0.519 45.664 45.100 0.076 0.000 1.039 584 G HN 1.940 nan 8.290 nan 0.000 0.513 585 G N -1.329 107.568 108.800 0.161 0.000 2.692 585 G HA2 0.335 4.297 3.960 0.004 0.000 0.248 585 G HA3 0.335 4.297 3.960 0.004 0.000 0.248 585 G C 0.395 175.434 174.900 0.232 0.000 1.340 585 G CA 0.342 45.541 45.100 0.166 0.000 0.896 585 G HN 1.959 nan 8.290 nan 0.000 0.570 586 A N -1.323 121.606 122.820 0.181 0.000 2.256 586 A HA 0.737 5.060 4.320 0.004 0.000 0.318 586 A C -0.602 177.114 177.584 0.220 0.000 1.103 586 A CA 0.168 52.313 52.037 0.180 0.000 0.860 586 A CB 1.375 20.434 19.000 0.099 0.000 1.182 586 A HN 1.832 nan 8.150 nan 0.000 0.501 587 Y N 1.057 121.360 120.300 0.005 0.000 2.662 587 Y HA 0.298 4.851 4.550 0.004 0.000 0.358 587 Y C -1.051 174.817 175.900 -0.054 0.000 1.041 587 Y CA -0.691 57.343 58.100 -0.109 0.000 1.184 587 Y CB 0.550 38.810 38.460 -0.333 0.000 1.114 587 Y HN 0.672 nan 8.280 nan 0.000 0.650 588 D N 2.284 122.658 120.400 -0.044 0.000 2.299 588 D HA 0.112 4.754 4.640 0.004 0.000 0.243 588 D C -0.649 175.590 176.300 -0.101 0.000 0.982 588 D CA -0.752 53.223 54.000 -0.042 0.000 0.924 588 D CB 1.866 42.670 40.800 0.006 0.000 1.238 588 D HN 0.556 nan 8.370 nan 0.000 0.484 589 E N 0.183 120.327 120.200 -0.093 0.000 2.481 589 E HA 0.296 4.648 4.350 0.004 0.000 0.263 589 E C 0.192 176.779 176.600 -0.022 0.000 0.992 589 E CA 0.252 56.605 56.400 -0.079 0.000 0.938 589 E CB 0.277 29.969 29.700 -0.013 0.000 0.933 589 E HN 0.640 nan 8.360 nan 0.000 0.453 590 G N 1.882 110.677 108.800 -0.008 0.000 2.371 590 G HA2 -0.066 3.896 3.960 0.004 0.000 0.663 590 G HA3 -0.066 3.896 3.960 0.004 0.000 0.663 590 G C -0.895 174.027 174.900 0.037 0.000 1.311 590 G CA -0.294 44.815 45.100 0.014 0.000 0.985 590 G HN 0.608 nan 8.290 nan 0.000 0.566 591 S N -0.644 115.079 115.700 0.039 0.000 2.541 591 S HA 1.001 5.473 4.470 0.004 0.000 0.283 591 S C 0.336 174.961 174.600 0.042 0.000 1.196 591 S CA 1.083 59.325 58.200 0.069 0.000 1.062 591 S CB 1.099 64.322 63.200 0.039 0.000 1.009 591 S HN 2.414 nan 8.310 nan 0.000 0.502 592 A N 3.041 125.911 122.820 0.083 0.000 2.586 592 A HA 0.623 4.945 4.320 0.004 0.000 0.291 592 A C -1.514 176.030 177.584 -0.066 0.000 1.062 592 A CA -0.624 51.358 52.037 -0.093 0.000 0.666 592 A CB 0.868 19.674 19.000 -0.323 0.000 1.281 592 A HN 0.762 nan 8.150 nan 0.000 0.421 593 V N 1.092 120.900 119.914 -0.176 0.000 2.439 593 V HA 0.612 4.735 4.120 0.004 0.000 0.282 593 V C -0.702 175.279 176.094 -0.187 0.000 1.039 593 V CA 0.095 62.375 62.300 -0.034 0.000 0.913 593 V CB 0.544 32.355 31.823 -0.021 0.000 0.983 593 V HN 0.641 nan 8.190 nan 0.000 0.460 594 F N 2.256 122.309 119.950 0.172 0.000 2.594 594 F HA 0.735 5.264 4.527 0.004 0.000 0.335 594 F C 0.011 175.888 175.800 0.129 0.000 1.058 594 F CA -0.830 57.276 58.000 0.177 0.000 0.981 594 F CB 1.773 40.920 39.000 0.245 0.000 1.289 594 F HN 0.445 nan 8.300 nan 0.000 0.490 595 D N -0.885 119.720 120.400 0.342 0.000 2.753 595 D HA 0.261 4.903 4.640 0.004 0.000 0.224 595 D C -1.470 174.995 176.300 0.275 0.000 1.213 595 D CA -0.502 53.605 54.000 0.179 0.000 0.833 595 D CB 1.178 42.046 40.800 0.112 0.000 1.607 595 D HN 0.396 nan 8.370 nan 0.000 0.463 596 Y N 1.526 121.918 120.300 0.153 0.000 2.497 596 Y HA 0.255 4.808 4.550 0.004 0.000 0.334 596 Y C -1.207 174.726 175.900 0.056 0.000 1.199 596 Y CA -1.538 56.621 58.100 0.099 0.000 1.425 596 Y CB 0.583 39.096 38.460 0.088 0.000 1.291 596 Y HN 0.206 nan 8.280 nan 0.000 0.562 597 P HA 0.140 nan 4.420 nan 0.000 0.276 597 P C -2.337 174.999 177.300 0.060 0.000 1.252 597 P CA -1.547 61.595 63.100 0.069 0.000 0.802 597 P CB 0.848 32.536 31.700 -0.019 0.000 1.035 598 P HA -0.088 nan 4.420 nan 0.000 0.216 598 P C 0.272 177.576 177.300 0.007 0.000 1.150 598 P CA 1.508 64.625 63.100 0.029 0.000 0.837 598 P CB -0.034 31.676 31.700 0.017 0.000 0.786 599 S N -1.379 114.311 115.700 -0.017 0.000 2.575 599 S HA 0.560 5.032 4.470 0.004 0.000 0.278 599 S C -1.178 173.380 174.600 -0.070 0.000 1.139 599 S CA -0.995 57.181 58.200 -0.040 0.000 0.954 599 S CB 1.428 64.606 63.200 -0.038 0.000 1.054 599 S HN -0.079 nan 8.310 nan 0.000 0.483 600 L N 3.240 124.408 121.223 -0.091 0.000 2.307 600 L HA 0.859 5.202 4.340 0.004 0.000 0.284 600 L C 0.342 177.144 176.870 -0.113 0.000 1.023 600 L CA -0.359 54.405 54.840 -0.126 0.000 0.810 600 L CB 1.116 43.083 42.059 -0.154 0.000 1.231 600 L HN 1.074 nan 8.230 nan 0.000 0.423 601 A N 4.018 126.764 122.820 -0.122 0.000 2.386 601 A HA 0.673 4.995 4.320 0.004 0.000 0.246 601 A C 0.443 177.968 177.584 -0.097 0.000 1.089 601 A CA 0.102 52.077 52.037 -0.103 0.000 0.790 601 A CB -0.139 18.798 19.000 -0.105 0.000 1.042 601 A HN 1.183 nan 8.150 nan 0.000 0.497 602 A N 0.859 123.626 122.820 -0.088 0.000 2.448 602 A HA 0.385 4.707 4.320 0.004 0.000 0.239 602 A C 0.752 178.293 177.584 -0.073 0.000 1.080 602 A CA 0.179 52.164 52.037 -0.086 0.000 0.779 602 A CB -0.324 18.620 19.000 -0.092 0.000 1.026 602 A HN 1.236 nan 8.150 nan 0.000 0.499 603 N N -0.359 118.307 118.700 -0.058 0.000 2.707 603 N HA -0.151 4.592 4.740 0.004 0.000 0.253 603 N C -0.478 175.033 175.510 0.001 0.000 0.998 603 N CA 1.481 54.513 53.050 -0.031 0.000 0.751 603 N CB -1.176 37.276 38.487 -0.058 0.000 0.920 603 N HN 0.625 nan 8.380 nan 0.000 0.539 604 S N -0.717 114.989 115.700 0.009 0.000 2.638 604 S HA 0.823 5.295 4.470 0.004 0.000 0.274 604 S C -0.588 174.056 174.600 0.074 0.000 1.157 604 S CA -1.005 57.194 58.200 -0.002 0.000 0.826 604 S CB 2.054 65.174 63.200 -0.133 0.000 1.139 604 S HN 0.331 nan 8.310 nan 0.000 0.474 605 F N -0.452 119.452 119.950 -0.076 0.000 2.620 605 F HA 1.016 5.545 4.527 0.004 0.000 0.320 605 F C -0.570 175.188 175.800 -0.071 0.000 1.069 605 F CA -1.133 56.848 58.000 -0.031 0.000 0.953 605 F CB 0.940 39.981 39.000 0.069 0.000 1.322 605 F HN 0.767 nan 8.300 nan 0.000 0.479 606 A N 2.302 125.184 122.820 0.103 0.000 2.515 606 A HA 0.860 5.183 4.320 0.004 0.000 0.296 606 A C -1.849 176.000 177.584 0.442 0.000 1.094 606 A CA -0.945 51.123 52.037 0.053 0.000 0.718 606 A CB 1.629 20.593 19.000 -0.060 0.000 1.307 606 A HN 0.901 nan 8.150 nan 0.000 0.408 607 L N 0.569 122.079 121.223 0.479 0.000 2.319 607 L HA 0.801 5.143 4.340 0.004 0.000 0.267 607 L C 0.147 177.281 176.870 0.439 0.000 1.011 607 L CA -0.814 54.226 54.840 0.334 0.000 0.818 607 L CB 2.016 43.865 42.059 -0.349 0.000 1.316 607 L HN 0.862 nan 8.230 nan 0.000 0.432 608 R N 0.621 121.345 120.500 0.374 0.000 2.626 608 R HA 0.680 5.022 4.340 0.004 0.000 0.274 608 R C -0.493 176.059 176.300 0.420 0.000 1.031 608 R CA 0.349 56.542 56.100 0.155 0.000 0.898 608 R CB 2.247 32.228 30.300 -0.532 0.000 1.222 608 R HN 0.832 nan 8.270 nan 0.000 0.455 609 G N 2.583 111.560 108.800 0.295 0.000 2.728 609 G HA2 -0.239 3.723 3.960 0.004 0.000 0.294 609 G HA3 -0.239 3.723 3.960 0.004 0.000 0.294 609 G C -1.254 173.837 174.900 0.320 0.000 1.342 609 G CA -0.303 44.920 45.100 0.206 0.000 0.866 609 G HN 0.736 nan 8.290 nan 0.000 0.534 610 R N -0.686 119.858 120.500 0.073 0.000 2.308 610 R HA 0.571 4.913 4.340 0.004 0.000 0.305 610 R C -0.923 175.337 176.300 -0.066 0.000 1.053 610 R CA -0.464 55.696 56.100 0.098 0.000 0.957 610 R CB 0.461 30.754 30.300 -0.012 0.000 1.022 610 R HN 0.527 nan 8.270 nan 0.000 0.461 611 W N 2.208 123.634 121.300 0.210 0.000 3.032 611 W HA 0.547 5.209 4.660 0.004 0.000 0.335 611 W C -0.975 175.596 176.519 0.086 0.000 1.154 611 W CA -0.653 56.751 57.345 0.098 0.000 1.204 611 W CB 2.114 31.566 29.460 -0.012 0.000 1.416 611 W HN 0.629 nan 8.180 nan 0.000 0.521 612 A N 3.695 126.651 122.820 0.226 0.000 2.267 612 A HA 0.818 5.140 4.320 0.004 0.000 0.315 612 A C -1.186 176.447 177.584 0.082 0.000 1.297 612 A CA -0.540 51.566 52.037 0.114 0.000 0.865 612 A CB 0.207 19.231 19.000 0.040 0.000 1.165 612 A HN 0.648 nan 8.150 nan 0.000 0.513 613 L N 2.599 123.834 121.223 0.021 0.000 2.325 613 L HA 0.692 5.035 4.340 0.004 0.000 0.278 613 L C -0.220 176.604 176.870 -0.075 0.000 1.023 613 L CA -0.695 54.096 54.840 -0.081 0.000 0.811 613 L CB 1.814 43.704 42.059 -0.283 0.000 1.249 613 L HN 0.946 nan 8.230 nan 0.000 0.431 614 D N -0.870 119.487 120.400 -0.072 0.000 2.825 614 D HA 0.165 4.808 4.640 0.004 0.000 0.327 614 D C -0.013 176.215 176.300 -0.120 0.000 1.277 614 D CA -0.569 53.393 54.000 -0.064 0.000 0.950 614 D CB 0.511 41.354 40.800 0.070 0.000 1.438 614 D HN 0.294 nan 8.370 nan 0.000 0.526 615 Y N -0.459 119.902 120.300 0.102 0.000 2.616 615 Y HA 0.039 4.592 4.550 0.004 0.000 0.296 615 Y C 2.015 178.017 175.900 0.171 0.000 1.154 615 Y CA 0.707 58.878 58.100 0.117 0.000 1.325 615 Y CB 0.150 38.657 38.460 0.079 0.000 1.007 615 Y HN 0.232 nan 8.280 nan 0.000 0.542 616 Q N -1.022 118.952 119.800 0.291 0.000 2.324 616 Q HA 0.317 4.659 4.340 0.004 0.000 0.207 616 Q C 1.147 177.357 176.000 0.350 0.000 0.928 616 Q CA 1.002 57.050 55.803 0.408 0.000 0.890 616 Q CB 0.892 29.913 28.738 0.471 0.000 1.001 616 Q HN 0.484 nan 8.270 nan 0.000 0.517 617 G N -0.276 108.591 108.800 0.111 0.000 2.356 617 G HA2 0.488 4.450 3.960 0.004 0.000 0.281 617 G HA3 0.488 4.450 3.960 0.004 0.000 0.281 617 G C -1.834 173.039 174.900 -0.046 0.000 1.246 617 G CA -0.184 44.911 45.100 -0.007 0.000 0.889 617 G HN 0.149 nan 8.290 nan 0.000 0.486 618 A N -0.095 122.654 122.820 -0.118 0.000 2.304 618 A HA 0.778 5.100 4.320 0.004 0.000 0.314 618 A C -0.191 177.438 177.584 0.075 0.000 1.187 618 A CA -0.243 51.794 52.037 -0.000 0.000 0.810 618 A CB 1.082 20.057 19.000 -0.040 0.000 1.183 618 A HN 0.897 nan 8.150 nan 0.000 0.487 619 T N 1.843 116.464 114.554 0.112 0.000 2.767 619 T HA 0.325 4.677 4.350 0.004 0.000 0.284 619 T C 0.563 175.212 174.700 -0.085 0.000 0.973 619 T CA -0.015 62.082 62.100 -0.004 0.000 0.996 619 T CB 1.137 69.961 68.868 -0.072 0.000 0.927 619 T HN 0.721 nan 8.240 nan 0.000 0.456 620 S N 2.173 117.649 115.700 -0.373 0.000 2.546 620 S HA -0.015 4.458 4.470 0.004 0.000 0.290 620 S C 0.462 174.767 174.600 -0.493 0.000 1.262 620 S CA -0.265 57.420 58.200 -0.859 0.000 1.083 620 S CB -0.010 62.771 63.200 -0.698 0.000 0.859 620 S HN 0.654 nan 8.310 nan 0.000 0.495 621 D N 3.445 123.543 120.400 -0.503 0.000 2.755 621 D HA 0.462 5.104 4.640 0.004 0.000 0.257 621 D C 0.276 176.434 176.300 -0.237 0.000 1.291 621 D CA 0.361 54.202 54.000 -0.265 0.000 0.836 621 D CB 0.013 40.722 40.800 -0.151 0.000 1.059 621 D HN 0.750 nan 8.370 nan 0.000 0.486 622 G N -1.633 106.999 108.800 -0.280 0.000 2.321 622 G HA2 0.324 4.287 3.960 0.004 0.000 0.296 622 G HA3 0.324 4.287 3.960 0.004 0.000 0.296 622 G C -0.033 174.750 174.900 -0.195 0.000 1.287 622 G CA -0.063 44.917 45.100 -0.199 0.000 0.846 622 G HN -0.007 nan 8.290 nan 0.000 0.508 623 N N -0.412 118.208 118.700 -0.134 0.000 2.214 623 N HA 0.288 5.030 4.740 0.004 0.000 0.214 623 N C 1.057 176.515 175.510 -0.086 0.000 1.132 623 N CA 1.185 54.170 53.050 -0.107 0.000 0.856 623 N CB 0.067 38.509 38.487 -0.075 0.000 1.020 623 N HN 0.667 nan 8.380 nan 0.000 0.509 624 D N -1.712 118.629 120.400 -0.099 0.000 2.479 624 D HA 0.274 4.916 4.640 0.004 0.000 0.216 624 D C 0.800 177.074 176.300 -0.043 0.000 1.110 624 D CA 0.333 54.300 54.000 -0.055 0.000 0.841 624 D CB -0.552 40.224 40.800 -0.040 0.000 1.040 624 D HN 0.354 nan 8.370 nan 0.000 0.505 625 A N 0.619 123.349 122.820 -0.149 0.000 2.584 625 A HA 0.443 4.765 4.320 0.004 0.000 0.239 625 A C 0.407 178.093 177.584 0.171 0.000 1.043 625 A CA 0.644 52.575 52.037 -0.176 0.000 0.756 625 A CB -0.142 18.321 19.000 -0.897 0.000 0.963 625 A HN 0.571 nan 8.150 nan 0.000 0.511 626 A N 2.467 125.612 122.820 0.541 0.000 2.572 626 A HA 0.741 5.063 4.320 0.004 0.000 0.295 626 A C -0.781 177.210 177.584 0.677 0.000 1.072 626 A CA -0.503 51.852 52.037 0.530 0.000 0.691 626 A CB 1.071 20.274 19.000 0.339 0.000 1.291 626 A HN 0.819 nan 8.150 nan 0.000 0.404 627 I N 1.087 121.997 120.570 0.567 0.000 2.498 627 I HA 0.435 4.607 4.170 0.004 0.000 0.290 627 I C -0.161 176.195 176.117 0.398 0.000 1.032 627 I CA -0.535 61.058 61.300 0.488 0.000 1.073 627 I CB 2.193 40.435 38.000 0.403 0.000 1.251 627 I HN 0.681 nan 8.210 nan 0.000 0.426 628 K N 6.294 126.815 120.400 0.201 0.000 2.244 628 K HA 0.684 5.006 4.320 0.004 0.000 0.260 628 K C -1.787 174.843 176.600 0.049 0.000 0.951 628 K CA -0.667 55.561 56.287 -0.099 0.000 0.826 628 K CB 1.950 34.007 32.500 -0.738 0.000 1.108 628 K HN 0.482 nan 8.250 nan 0.000 0.433 629 L N 3.985 125.225 121.223 0.028 0.000 2.409 629 L HA 0.467 4.809 4.340 0.004 0.000 0.272 629 L C -1.708 175.192 176.870 0.051 0.000 0.980 629 L CA -0.403 54.468 54.840 0.052 0.000 0.826 629 L CB 1.800 43.779 42.059 -0.133 0.000 1.268 629 L HN 0.586 nan 8.230 nan 0.000 0.407 630 N N 4.306 123.022 118.700 0.027 0.000 2.437 630 N HA 0.451 5.194 4.740 0.004 0.000 0.259 630 N C -1.331 174.184 175.510 0.008 0.000 0.983 630 N CA -0.098 52.920 53.050 -0.053 0.000 0.937 630 N CB 1.210 39.645 38.487 -0.085 0.000 1.122 630 N HN 0.606 nan 8.380 nan 0.000 0.499 631 Y N -1.256 119.008 120.300 -0.060 0.000 2.633 631 Y HA 0.554 5.106 4.550 0.004 0.000 0.339 631 Y C -0.702 175.169 175.900 -0.048 0.000 1.045 631 Y CA -1.082 56.962 58.100 -0.093 0.000 1.098 631 Y CB 1.534 39.959 38.460 -0.058 0.000 1.296 631 Y HN 0.410 nan 8.280 nan 0.000 0.494 632 H N 1.527 120.580 119.070 -0.029 0.000 3.036 632 H HA 0.760 5.319 4.556 0.004 0.000 0.295 632 H C -1.641 173.708 175.328 0.035 0.000 1.124 632 H CA -0.067 55.950 56.048 -0.052 0.000 1.507 632 H CB 0.596 30.297 29.762 -0.102 0.000 1.591 632 H HN 1.171 nan 8.280 nan 0.000 0.510 633 A N 4.024 126.851 122.820 0.012 0.000 2.483 633 A HA 0.205 4.527 4.320 0.004 0.000 0.294 633 A C -0.330 177.308 177.584 0.090 0.000 1.077 633 A CA -0.581 51.477 52.037 0.035 0.000 0.633 633 A CB 1.130 20.227 19.000 0.161 0.000 1.318 633 A HN 0.518 nan 8.150 nan 0.000 0.455 634 K N -0.517 119.924 120.400 0.068 0.000 2.190 634 K HA 0.125 4.447 4.320 0.004 0.000 0.202 634 K C -0.711 175.906 176.600 0.029 0.000 1.045 634 K CA 0.739 57.059 56.287 0.055 0.000 0.976 634 K CB 0.134 32.660 32.500 0.044 0.000 0.849 634 K HN 0.731 nan 8.250 nan 0.000 0.468 635 D N 0.886 121.293 120.400 0.012 0.000 2.252 635 D HA 0.294 4.937 4.640 0.004 0.000 0.245 635 D C -1.042 175.111 176.300 -0.246 0.000 1.009 635 D CA -0.462 53.448 54.000 -0.150 0.000 0.870 635 D CB 2.636 43.365 40.800 -0.118 0.000 1.251 635 D HN -0.150 nan 8.370 nan 0.000 0.460 636 V N 1.955 121.552 119.914 -0.528 0.000 2.656 636 V HA 0.410 4.533 4.120 0.004 0.000 0.307 636 V C -1.168 174.551 176.094 -0.624 0.000 1.051 636 V CA -0.727 61.272 62.300 -0.503 0.000 0.893 636 V CB 1.327 32.792 31.823 -0.597 0.000 0.999 636 V HN 0.434 nan 8.190 nan 0.000 0.426 637 Y N 3.731 123.953 120.300 -0.129 0.000 2.499 637 Y HA 0.708 5.260 4.550 0.003 0.000 0.347 637 Y C -0.179 175.756 175.900 0.059 0.000 0.987 637 Y CA -0.791 57.296 58.100 -0.022 0.000 1.044 637 Y CB 2.247 40.681 38.460 -0.043 0.000 1.245 637 Y HN 0.547 nan 8.280 nan 0.000 0.461 638 I N 2.306 123.002 120.570 0.210 0.000 2.436 638 I HA 0.539 4.711 4.170 0.004 0.000 0.289 638 I C -1.471 174.648 176.117 0.004 0.000 1.010 638 I CA -0.946 60.356 61.300 0.002 0.000 1.098 638 I CB 1.062 38.999 38.000 -0.104 0.000 1.266 638 I HN 0.389 nan 8.210 nan 0.000 0.434 639 V N 8.177 128.051 119.914 -0.067 0.000 2.368 639 V HA 0.396 4.519 4.120 0.004 0.000 0.266 639 V C -0.180 175.921 176.094 0.011 0.000 1.045 639 V CA -0.242 62.054 62.300 -0.006 0.000 0.899 639 V CB 1.192 33.010 31.823 -0.009 0.000 1.006 639 V HN 0.507 nan 8.190 nan 0.000 0.470 640 V N 4.654 124.596 119.914 0.046 0.000 2.971 640 V HA 1.003 5.125 4.120 0.004 0.000 0.309 640 V C 0.041 176.136 176.094 0.002 0.000 1.130 640 V CA 0.198 62.493 62.300 -0.009 0.000 0.964 640 V CB 2.426 34.167 31.823 -0.138 0.000 1.029 640 V HN 0.887 nan 8.190 nan 0.000 0.427 641 G N 2.000 110.805 108.800 0.009 0.000 2.569 641 G HA2 0.883 4.845 3.960 0.004 0.000 0.300 641 G HA3 0.883 4.845 3.960 0.004 0.000 0.300 641 G C -0.034 174.828 174.900 -0.064 0.000 1.269 641 G CA -0.171 44.913 45.100 -0.027 0.000 0.959 641 G HN 2.059 nan 8.290 nan 0.000 0.478 642 G N -1.185 107.581 108.800 -0.056 0.000 2.498 642 G HA2 0.354 4.316 3.960 0.004 0.000 0.651 642 G HA3 0.354 4.316 3.960 0.004 0.000 0.651 642 G C -0.496 174.364 174.900 -0.066 0.000 1.284 642 G CA -0.188 44.876 45.100 -0.060 0.000 0.950 642 G HN 1.201 nan 8.290 nan 0.000 0.511 643 T N 0.746 115.261 114.554 -0.064 0.000 2.807 643 T HA 0.875 5.228 4.350 0.004 0.000 0.279 643 T C 0.773 175.428 174.700 -0.075 0.000 0.993 643 T CA 0.867 62.929 62.100 -0.063 0.000 0.970 643 T CB 1.338 70.179 68.868 -0.046 0.000 0.950 643 T HN 2.232 nan 8.240 nan 0.000 0.441 644 G N 1.927 110.677 108.800 -0.083 0.000 2.452 644 G HA2 0.491 4.454 3.960 0.004 0.000 0.224 644 G HA3 0.491 4.454 3.960 0.004 0.000 0.224 644 G C -1.389 173.457 174.900 -0.090 0.000 1.208 644 G CA -0.614 44.434 45.100 -0.085 0.000 0.946 644 G HN 0.711 nan 8.290 nan 0.000 0.481 645 T N 0.195 114.695 114.554 -0.090 0.000 2.893 645 T HA 0.626 4.978 4.350 0.004 0.000 0.293 645 T C -1.509 173.140 174.700 -0.084 0.000 1.027 645 T CA -0.312 61.739 62.100 -0.082 0.000 0.988 645 T CB 2.047 70.880 68.868 -0.058 0.000 1.043 645 T HN 0.622 nan 8.240 nan 0.000 0.461 646 L N 2.648 123.823 121.223 -0.081 0.000 2.325 646 L HA 0.571 4.913 4.340 0.004 0.000 0.281 646 L C -0.299 176.559 176.870 -0.021 0.000 1.004 646 L CA -0.056 54.748 54.840 -0.060 0.000 0.823 646 L CB 1.617 43.621 42.059 -0.092 0.000 1.236 646 L HN 0.664 nan 8.230 nan 0.000 0.415 647 T N 4.394 118.952 114.554 0.006 0.000 2.743 647 T HA 0.519 4.871 4.350 0.004 0.000 0.292 647 T C -0.374 174.357 174.700 0.053 0.000 0.972 647 T CA -0.306 61.809 62.100 0.025 0.000 0.967 647 T CB 0.914 69.799 68.868 0.029 0.000 0.926 647 T HN 0.279 nan 8.240 nan 0.000 0.459 648 V N 4.734 124.677 119.914 0.047 0.000 2.394 648 V HA 0.465 4.587 4.120 0.004 0.000 0.282 648 V C -0.031 176.099 176.094 0.059 0.000 1.031 648 V CA -0.718 61.619 62.300 0.062 0.000 0.881 648 V CB 1.652 33.502 31.823 0.046 0.000 0.982 648 V HN 0.657 nan 8.190 nan 0.000 0.451 649 V N 6.101 126.060 119.914 0.075 0.000 2.448 649 V HA 0.613 4.735 4.120 0.004 0.000 0.295 649 V C -0.102 176.031 176.094 0.065 0.000 1.025 649 V CA -0.735 61.606 62.300 0.069 0.000 0.859 649 V CB 1.683 33.556 31.823 0.084 0.000 0.988 649 V HN 0.851 nan 8.190 nan 0.000 0.431 650 R N 2.856 123.387 120.500 0.053 0.000 2.538 650 R HA 0.406 4.748 4.340 0.004 0.000 0.292 650 R C -0.943 175.380 176.300 0.039 0.000 1.008 650 R CA -0.757 55.374 56.100 0.051 0.000 0.896 650 R CB 1.604 31.934 30.300 0.051 0.000 1.187 650 R HN 0.784 nan 8.270 nan 0.000 0.440 651 D N 2.016 122.435 120.400 0.032 0.000 2.708 651 D HA -0.198 4.444 4.640 0.004 0.000 0.236 651 D C 0.941 177.256 176.300 0.026 0.000 1.146 651 D CA 1.917 55.930 54.000 0.023 0.000 0.662 651 D CB -0.731 40.080 40.800 0.018 0.000 1.059 651 D HN 1.118 nan 8.370 nan 0.000 0.428 652 G N -0.502 108.319 108.800 0.034 0.000 2.212 652 G HA2 -0.389 3.574 3.960 0.004 0.000 0.266 652 G HA3 -0.389 3.574 3.960 0.004 0.000 0.266 652 G C 0.302 175.223 174.900 0.036 0.000 0.978 652 G CA 0.862 45.984 45.100 0.037 0.000 0.632 652 G HN 0.479 nan 8.290 nan 0.000 0.537 653 K N 2.130 122.549 120.400 0.033 0.000 2.264 653 K HA 0.454 4.777 4.320 0.004 0.000 0.277 653 K C -2.228 174.391 176.600 0.033 0.000 1.067 653 K CA -1.630 54.675 56.287 0.029 0.000 0.900 653 K CB 2.063 34.577 32.500 0.024 0.000 1.124 653 K HN 0.190 nan 8.250 nan 0.000 0.469 654 P HA 0.328 nan 4.420 nan 0.000 0.279 654 P C -1.257 176.058 177.300 0.025 0.000 1.252 654 P CA -0.571 62.548 63.100 0.033 0.000 0.811 654 P CB 1.610 33.330 31.700 0.033 0.000 1.035 655 A N 0.894 123.728 122.820 0.024 0.000 2.589 655 A HA 0.670 4.992 4.320 0.004 0.000 0.296 655 A C -0.462 177.130 177.584 0.013 0.000 1.062 655 A CA -0.484 51.563 52.037 0.016 0.000 0.686 655 A CB 1.012 20.022 19.000 0.016 0.000 1.282 655 A HN 0.602 nan 8.150 nan 0.000 0.404 656 T N -0.374 114.183 114.554 0.005 0.000 2.918 656 T HA 0.796 5.148 4.350 0.004 0.000 0.286 656 T C -0.564 174.130 174.700 -0.010 0.000 1.026 656 T CA -0.665 61.433 62.100 -0.004 0.000 1.031 656 T CB 1.064 69.926 68.868 -0.010 0.000 1.046 656 T HN 0.617 nan 8.240 nan 0.000 0.479 657 L N 2.775 123.983 121.223 -0.026 0.000 2.439 657 L HA 0.476 4.818 4.340 0.004 0.000 0.270 657 L C -2.447 174.380 176.870 -0.071 0.000 0.972 657 L CA -2.421 52.396 54.840 -0.038 0.000 0.836 657 L CB 2.843 44.876 42.059 -0.042 0.000 1.255 657 L HN 0.526 nan 8.230 nan 0.000 0.404 658 P HA 0.223 nan 4.420 nan 0.000 0.276 658 P C -1.100 176.133 177.300 -0.112 0.000 1.230 658 P CA -0.187 62.875 63.100 -0.065 0.000 0.776 658 P CB 1.508 33.190 31.700 -0.031 0.000 0.888 659 I N 2.612 123.099 120.570 -0.139 0.000 2.447 659 I HA 0.385 4.557 4.170 0.004 0.000 0.287 659 I C 0.434 176.496 176.117 -0.092 0.000 1.023 659 I CA -0.345 60.837 61.300 -0.197 0.000 1.083 659 I CB 1.237 39.065 38.000 -0.287 0.000 1.245 659 I HN 0.530 nan 8.210 nan 0.000 0.434 660 S N 3.408 119.091 115.700 -0.029 0.000 2.587 660 S HA 0.913 5.385 4.470 0.004 0.000 0.269 660 S C -0.325 174.285 174.600 0.016 0.000 1.154 660 S CA -0.068 58.124 58.200 -0.013 0.000 0.824 660 S CB 2.010 65.201 63.200 -0.016 0.000 1.118 660 S HN 1.652 nan 8.310 nan 0.000 0.462 661 G N 0.978 109.777 108.800 -0.002 0.000 2.587 661 G HA2 0.058 4.020 3.960 0.004 0.000 0.212 661 G HA3 0.058 4.020 3.960 0.004 0.000 0.212 661 G C -3.147 171.744 174.900 -0.015 0.000 1.327 661 G CA -0.463 44.635 45.100 -0.005 0.000 0.898 661 G HN 0.907 nan 8.290 nan 0.000 0.551 662 P HA 0.364 nan 4.420 nan 0.000 0.265 662 P C -2.194 175.060 177.300 -0.077 0.000 1.193 662 P CA -0.419 62.665 63.100 -0.026 0.000 0.765 662 P CB 0.278 31.963 31.700 -0.026 0.000 0.823 663 P HA 0.150 nan 4.420 nan 0.000 0.268 663 P C -0.093 176.946 177.300 -0.435 0.000 1.205 663 P CA 0.423 63.181 63.100 -0.570 0.000 0.771 663 P CB 0.594 31.432 31.700 -1.436 0.000 0.858 664 T N 0.008 114.430 114.554 -0.220 0.000 2.658 664 T HA 0.401 4.753 4.350 0.004 0.000 0.306 664 T C -1.201 173.437 174.700 -0.103 0.000 1.544 664 T CA -0.490 61.566 62.100 -0.073 0.000 0.991 664 T CB 0.055 68.953 68.868 0.051 0.000 1.774 664 T HN 0.361 nan 8.240 nan 0.000 0.479 665 T N 1.244 115.738 114.554 -0.100 0.000 2.884 665 T HA 0.536 4.888 4.350 0.004 0.000 0.298 665 T C -0.600 173.989 174.700 -0.185 0.000 0.998 665 T CA -0.391 61.674 62.100 -0.058 0.000 1.124 665 T CB 0.143 68.978 68.868 -0.055 0.000 0.931 665 T HN 0.565 nan 8.240 nan 0.000 0.531 666 H N 2.101 121.237 119.070 0.110 0.000 2.727 666 H HA 0.277 4.835 4.556 0.004 0.000 0.330 666 H C -0.337 175.075 175.328 0.140 0.000 0.986 666 H CA -0.592 55.515 56.048 0.099 0.000 1.251 666 H CB 1.788 31.569 29.762 0.030 0.000 1.493 666 H HN 0.765 nan 8.280 nan 0.000 0.515 667 Q N 2.637 122.577 119.800 0.233 0.000 2.297 667 Q HA 0.136 4.478 4.340 0.004 0.000 0.267 667 Q C 0.707 176.689 176.000 -0.031 0.000 1.006 667 Q CA -0.188 55.620 55.803 0.008 0.000 0.896 667 Q CB 0.778 29.499 28.738 -0.028 0.000 1.186 667 Q HN 0.608 nan 8.270 nan 0.000 0.392 668 V N 1.438 121.288 119.914 -0.108 0.000 3.621 668 V HA 0.332 4.454 4.120 0.004 0.000 0.263 668 V C 0.121 176.152 176.094 -0.105 0.000 1.272 668 V CA -0.145 62.124 62.300 -0.051 0.000 1.080 668 V CB 0.930 32.766 31.823 0.022 0.000 0.816 668 V HN 0.405 nan 8.190 nan 0.000 0.451 669 V N 1.068 120.855 119.914 -0.211 0.000 2.668 669 V HA 0.846 4.968 4.120 0.004 0.000 0.304 669 V C -0.222 175.749 176.094 -0.206 0.000 1.071 669 V CA 0.020 62.211 62.300 -0.182 0.000 0.894 669 V CB 1.516 33.206 31.823 -0.222 0.000 1.008 669 V HN 0.422 nan 8.190 nan 0.000 0.425 670 A N 3.627 126.383 122.820 -0.107 0.000 2.802 670 A HA 0.779 5.101 4.320 0.004 0.000 0.344 670 A C 0.538 178.106 177.584 -0.027 0.000 1.215 670 A CA 0.079 52.071 52.037 -0.074 0.000 0.821 670 A CB 0.308 19.283 19.000 -0.041 0.000 1.099 670 A HN 1.055 nan 8.150 nan 0.000 0.479 671 G N -0.520 108.270 108.800 -0.017 0.000 2.651 671 G HA2 0.315 4.278 3.960 0.004 0.000 0.260 671 G HA3 0.315 4.278 3.960 0.004 0.000 0.260 671 G C 0.590 175.501 174.900 0.018 0.000 1.216 671 G CA 0.336 45.446 45.100 0.017 0.000 0.913 671 G HN 1.264 nan 8.290 nan 0.000 0.535 672 Y N -2.095 118.218 120.300 0.020 0.000 2.497 672 Y HA 0.423 4.976 4.550 0.004 0.000 0.265 672 Y C 0.923 176.833 175.900 0.017 0.000 1.111 672 Y CA 0.099 58.210 58.100 0.018 0.000 1.288 672 Y CB -0.974 37.494 38.460 0.015 0.000 1.082 672 Y HN 0.900 nan 8.280 nan 0.000 0.536 673 R N -0.470 120.039 120.500 0.015 0.000 2.728 673 R HA 0.470 4.812 4.340 0.004 0.000 0.274 673 R C -1.858 174.437 176.300 -0.008 0.000 1.032 673 R CA -0.953 55.151 56.100 0.007 0.000 0.866 673 R CB 0.733 31.034 30.300 0.002 0.000 1.263 673 R HN 0.193 nan 8.270 nan 0.000 0.475 674 L N 1.521 122.724 121.223 -0.033 0.000 2.477 674 L HA 0.630 4.973 4.340 0.004 0.000 0.272 674 L C -0.781 175.996 176.870 -0.155 0.000 1.157 674 L CA 0.944 55.720 54.840 -0.107 0.000 0.889 674 L CB 0.604 42.588 42.059 -0.124 0.000 1.158 674 L HN 0.882 nan 8.230 nan 0.000 0.473 675 A N 3.148 125.848 122.820 -0.201 0.000 2.586 675 A HA 0.708 5.030 4.320 0.004 0.000 0.290 675 A C -0.805 176.670 177.584 -0.181 0.000 1.086 675 A CA -0.649 51.292 52.037 -0.160 0.000 0.665 675 A CB 0.970 19.924 19.000 -0.075 0.000 1.279 675 A HN 0.554 nan 8.150 nan 0.000 0.423 676 S N 1.258 116.909 115.700 -0.082 0.000 2.465 676 S HA 0.586 5.058 4.470 0.004 0.000 0.279 676 S C -0.277 174.145 174.600 -0.296 0.000 1.201 676 S CA -0.273 57.851 58.200 -0.126 0.000 1.053 676 S CB 0.520 63.713 63.200 -0.012 0.000 0.953 676 S HN 0.574 nan 8.310 nan 0.000 0.488 677 E N 0.960 120.781 120.200 -0.631 0.000 2.446 677 E HA 0.616 4.968 4.350 0.004 0.000 0.269 677 E C -0.903 175.289 176.600 -0.681 0.000 0.977 677 E CA -0.605 55.419 56.400 -0.627 0.000 0.854 677 E CB 2.118 31.459 29.700 -0.598 0.000 1.545 677 E HN 0.485 nan 8.360 nan 0.000 0.448 678 T N 0.797 115.148 114.554 -0.338 0.000 2.909 678 T HA 0.682 5.034 4.350 0.004 0.000 0.299 678 T C -0.942 173.788 174.700 0.050 0.000 1.073 678 T CA -0.648 61.375 62.100 -0.129 0.000 0.999 678 T CB 1.164 69.973 68.868 -0.097 0.000 1.098 678 T HN 0.379 nan 8.240 nan 0.000 0.477 679 L N -0.673 120.614 121.223 0.107 0.000 2.568 679 L HA 0.916 5.259 4.340 0.004 0.000 0.257 679 L C -1.057 175.857 176.870 0.073 0.000 1.024 679 L CA -0.902 54.001 54.840 0.106 0.000 0.854 679 L CB 2.009 44.148 42.059 0.134 0.000 1.460 679 L HN 0.707 nan 8.230 nan 0.000 0.409 680 E N 0.456 120.716 120.200 0.101 0.000 2.266 680 E HA 0.797 5.149 4.350 0.004 0.000 0.268 680 E C -1.900 174.808 176.600 0.181 0.000 0.879 680 E CA -0.900 55.593 56.400 0.156 0.000 0.762 680 E CB 2.609 32.418 29.700 0.182 0.000 1.199 680 E HN 0.634 nan 8.360 nan 0.000 0.422 681 V N 4.372 124.437 119.914 0.251 0.000 2.588 681 V HA 0.483 4.606 4.120 0.004 0.000 0.304 681 V C -0.659 175.582 176.094 0.245 0.000 1.042 681 V CA -0.712 61.730 62.300 0.236 0.000 0.877 681 V CB 1.885 33.895 31.823 0.312 0.000 0.996 681 V HN 0.655 nan 8.190 nan 0.000 0.425 682 R N 4.908 125.507 120.500 0.165 0.000 2.358 682 R HA 0.414 4.756 4.340 0.004 0.000 0.309 682 R C -2.897 173.434 176.300 0.052 0.000 1.026 682 R CA -1.679 54.503 56.100 0.137 0.000 0.909 682 R CB 2.076 32.436 30.300 0.099 0.000 1.153 682 R HN 0.411 nan 8.270 nan 0.000 0.515 683 P HA 0.060 nan 4.420 nan 0.000 0.293 683 P C -0.140 177.079 177.300 -0.136 0.000 1.300 683 P CA -0.454 62.609 63.100 -0.063 0.000 0.792 683 P CB 1.347 33.012 31.700 -0.058 0.000 0.925 684 S N 2.687 118.315 115.700 -0.120 0.000 2.569 684 S HA 0.031 4.503 4.470 0.004 0.000 0.274 684 S C 0.364 174.861 174.600 -0.171 0.000 1.353 684 S CA -0.625 57.498 58.200 -0.129 0.000 1.023 684 S CB 0.250 63.390 63.200 -0.099 0.000 0.876 684 S HN 0.422 nan 8.310 nan 0.000 0.540 685 K N 0.594 120.892 120.400 -0.170 0.000 2.511 685 K HA 0.275 4.597 4.320 0.004 0.000 0.280 685 K C 1.400 177.907 176.600 -0.154 0.000 1.008 685 K CA 0.998 57.173 56.287 -0.187 0.000 1.050 685 K CB -0.632 31.777 32.500 -0.151 0.000 0.889 685 K HN 1.103 nan 8.250 nan 0.000 0.484 686 G N 3.272 111.972 108.800 -0.167 0.000 2.279 686 G HA2 -0.243 3.720 3.960 0.004 0.000 0.223 686 G HA3 -0.243 3.720 3.960 0.004 0.000 0.223 686 G C 0.066 174.884 174.900 -0.136 0.000 1.015 686 G CA -0.104 44.919 45.100 -0.128 0.000 0.621 686 G HN 0.534 nan 8.290 nan 0.000 0.506 687 L N 1.532 122.660 121.223 -0.159 0.000 2.455 687 L HA 0.376 4.718 4.340 0.004 0.000 0.272 687 L C 0.787 177.540 176.870 -0.195 0.000 1.174 687 L CA 0.119 54.861 54.840 -0.165 0.000 0.869 687 L CB 1.164 43.124 42.059 -0.165 0.000 1.130 687 L HN 0.447 nan 8.230 nan 0.000 0.474 688 Q N 2.894 122.547 119.800 -0.245 0.000 2.325 688 Q HA 0.418 4.760 4.340 0.004 0.000 0.262 688 Q C -1.362 174.268 176.000 -0.616 0.000 0.968 688 Q CA -0.653 54.907 55.803 -0.406 0.000 0.877 688 Q CB 1.818 30.274 28.738 -0.470 0.000 1.253 688 Q HN 0.447 nan 8.270 nan 0.000 0.448 689 V N 6.012 125.555 119.914 -0.618 0.000 2.407 689 V HA 0.205 4.327 4.120 0.004 0.000 0.278 689 V C -0.052 175.530 176.094 -0.853 0.000 1.037 689 V CA -0.073 61.765 62.300 -0.770 0.000 0.900 689 V CB 0.807 32.028 31.823 -1.004 0.000 0.983 689 V HN 0.857 nan 8.190 nan 0.000 0.459 690 F N 1.788 121.494 119.950 -0.407 0.000 2.437 690 F HA 0.234 4.764 4.527 0.004 0.000 0.288 690 F C 1.260 177.081 175.800 0.036 0.000 1.085 690 F CA 0.746 58.606 58.000 -0.234 0.000 1.430 690 F CB 0.374 39.019 39.000 -0.590 0.000 1.120 690 F HN 0.663 nan 8.300 nan 0.000 0.556 691 S N -1.822 113.921 115.700 0.072 0.000 2.656 691 S HA 0.461 4.933 4.470 0.004 0.000 0.265 691 S C -1.503 173.052 174.600 -0.075 0.000 1.110 691 S CA -1.097 57.243 58.200 0.233 0.000 0.821 691 S CB 0.929 64.283 63.200 0.257 0.000 1.099 691 S HN -0.132 nan 8.310 nan 0.000 0.471 692 F N 1.634 121.647 119.950 0.104 0.000 2.482 692 F HA 0.781 5.310 4.527 0.003 0.000 0.331 692 F C 0.862 176.420 175.800 -0.403 0.000 1.115 692 F CA 0.184 58.100 58.000 -0.139 0.000 0.955 692 F CB 2.439 41.388 39.000 -0.085 0.000 1.136 692 F HN 0.998 nan 8.300 nan 0.000 0.452 693 T N -0.475 113.879 114.554 -0.332 0.000 2.888 693 T HA 0.799 5.152 4.350 0.004 0.000 0.288 693 T C -1.316 173.005 174.700 -0.633 0.000 1.063 693 T CA -0.758 61.112 62.100 -0.382 0.000 1.010 693 T CB 2.018 70.852 68.868 -0.056 0.000 1.214 693 T HN 0.347 nan 8.240 nan 0.000 0.533 694 Y N -1.496 118.944 120.300 0.234 0.000 2.638 694 Y HA 0.803 5.355 4.550 0.003 0.000 0.339 694 Y C 0.595 176.658 175.900 0.272 0.000 1.084 694 Y CA -0.968 57.278 58.100 0.243 0.000 1.068 694 Y CB 2.174 40.710 38.460 0.128 0.000 1.294 694 Y HN 1.202 nan 8.280 nan 0.000 0.480 695 G N 0.000 109.059 108.800 0.432 0.000 5.446 695 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 695 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 695 G CA 0.000 45.294 45.100 0.323 0.000 0.502 695 G HN 0.000 nan 8.290 nan 0.000 0.925