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 3d8b_1_B DATA FIRST_RESID 379 DATA SEQUENCE LEPKMIELIM NEIMDHGPPV NWEDIAGVEF AKATIKEIVV WPMLRPDIFT DATA SEQUENCE GLRGPPKGIL LFGPPGTGKT LIGKCIASQS GATFFSISAS SLTXXXXXEG DATA SEQUENCE EKMVRALFAV ARCQQPAVIF IDEIDSLLSX XXXXXXXXSR RIKTEFLVQL DATA SEQUENCE DGAXXXXEDR ILVVGATNRP QEIDEAARRR LVKRLYIPLP EASARKQIVI DATA SEQUENCE NLMSKEQCCL SEEEIEQIVQ QSDAFSGADM TQLCREASLG PIRSLQTAXX DATA SEQUENCE ATITPDQVRP IAYIDFENAF RTVRPSVSPK DLELYENWNK TFGC 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 379 L HA 0.000 nan 4.340 nan 0.000 0.249 379 L C 0.000 176.879 176.870 0.015 0.000 1.165 379 L CA 0.000 54.849 54.840 0.015 0.000 0.813 379 L CB 0.000 42.069 42.059 0.016 0.000 0.961 380 E N 4.110 124.320 120.200 0.016 0.000 2.351 380 E HA 0.130 4.479 4.350 -0.002 0.000 0.266 380 E C -1.318 175.293 176.600 0.018 0.000 1.031 380 E CA -1.310 55.099 56.400 0.016 0.000 0.911 380 E CB 1.182 30.892 29.700 0.015 0.000 0.986 380 E HN 0.418 nan 8.360 nan 0.000 0.446 381 P HA -0.197 nan 4.420 nan 0.000 0.219 381 P C 1.085 178.398 177.300 0.021 0.000 1.146 381 P CA 1.140 64.252 63.100 0.019 0.000 0.808 381 P CB 0.363 32.073 31.700 0.016 0.000 0.779 382 K N -0.428 119.983 120.400 0.019 0.000 2.097 382 K HA -0.021 4.297 4.320 -0.002 0.000 0.205 382 K C 2.322 178.936 176.600 0.025 0.000 1.050 382 K CA 1.021 57.320 56.287 0.020 0.000 0.938 382 K CB -0.698 31.811 32.500 0.016 0.000 0.718 382 K HN -0.009 nan 8.250 nan 0.000 0.442 383 M N -0.154 119.461 119.600 0.025 0.000 2.156 383 M HA -0.035 4.444 4.480 -0.002 0.000 0.264 383 M C 1.611 177.933 176.300 0.037 0.000 1.067 383 M CA 1.388 56.706 55.300 0.029 0.000 1.131 383 M CB 0.005 32.621 32.600 0.026 0.000 1.368 383 M HN 0.126 nan 8.290 nan 0.000 0.416 384 I N -0.059 120.533 120.570 0.037 0.000 2.208 384 I HA -0.313 3.855 4.170 -0.002 0.000 0.245 384 I C 2.238 178.390 176.117 0.058 0.000 1.097 384 I CA 1.486 62.814 61.300 0.047 0.000 1.363 384 I CB -0.614 37.410 38.000 0.040 0.000 1.051 384 I HN 0.387 nan 8.210 nan 0.000 0.413 385 E N 0.779 121.006 120.200 0.046 0.000 2.058 385 E HA -0.258 4.090 4.350 -0.002 0.000 0.194 385 E C 2.328 178.960 176.600 0.054 0.000 0.997 385 E CA 1.276 57.703 56.400 0.045 0.000 0.801 385 E CB -0.141 29.578 29.700 0.031 0.000 0.746 385 E HN 0.424 nan 8.360 nan 0.000 0.450 386 L N 0.775 122.027 121.223 0.048 0.000 2.012 386 L HA -0.226 4.112 4.340 -0.002 0.000 0.210 386 L C 2.290 179.200 176.870 0.067 0.000 1.073 386 L CA 1.165 56.035 54.840 0.049 0.000 0.748 386 L CB -0.114 41.968 42.059 0.038 0.000 0.891 386 L HN 0.153 nan 8.230 nan 0.000 0.431 387 I N -1.166 119.451 120.570 0.080 0.000 2.202 387 I HA -0.317 3.852 4.170 -0.002 0.000 0.242 387 I C 2.399 178.612 176.117 0.159 0.000 1.091 387 I CA 1.058 62.428 61.300 0.117 0.000 1.368 387 I CB -0.260 37.806 38.000 0.110 0.000 1.058 387 I HN 0.275 nan 8.210 nan 0.000 0.410 388 M N 0.038 119.728 119.600 0.151 0.000 2.229 388 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 388 M C 1.820 178.247 176.300 0.212 0.000 1.063 388 M CA 1.584 56.988 55.300 0.173 0.000 1.114 388 M CB -1.260 31.421 32.600 0.134 0.000 1.387 388 M HN 0.289 nan 8.290 nan 0.000 0.420 389 N N -0.004 118.784 118.700 0.146 0.000 2.278 389 N HA -0.057 4.681 4.740 -0.002 0.000 0.181 389 N C 1.548 177.143 175.510 0.141 0.000 1.023 389 N CA 1.004 54.140 53.050 0.142 0.000 0.862 389 N CB 0.094 38.620 38.487 0.065 0.000 1.003 389 N HN 0.318 nan 8.380 nan 0.000 0.431 390 E N -0.182 120.068 120.200 0.083 0.000 2.372 390 E HA 0.166 4.514 4.350 -0.002 0.000 0.201 390 E C 1.586 178.194 176.600 0.013 0.000 0.938 390 E CA 0.128 56.557 56.400 0.047 0.000 0.944 390 E CB 0.518 30.240 29.700 0.038 0.000 0.937 390 E HN 0.210 nan 8.360 nan 0.000 0.495 391 I N 0.664 121.248 120.570 0.022 0.000 2.556 391 I HA 0.105 4.274 4.170 -0.002 0.000 0.251 391 I C 1.473 177.529 176.117 -0.101 0.000 1.105 391 I CA 0.156 61.464 61.300 0.013 0.000 1.436 391 I CB -0.543 37.515 38.000 0.096 0.000 1.139 391 I HN 0.113 nan 8.210 nan 0.000 0.438 392 M N 2.040 121.525 119.600 -0.192 0.000 2.252 392 M HA -0.059 4.420 4.480 -0.002 0.000 0.348 392 M C -0.210 175.632 176.300 -0.763 0.000 1.334 392 M CA 0.315 55.192 55.300 -0.704 0.000 1.071 392 M CB 0.306 32.491 32.600 -0.692 0.000 1.763 392 M HN 0.070 nan 8.290 nan 0.000 0.452 393 D N 2.348 122.351 120.400 -0.661 0.000 2.256 393 D HA 0.148 4.787 4.640 -0.002 0.000 0.250 393 D C -0.265 175.683 176.300 -0.585 0.000 1.093 393 D CA -0.159 53.577 54.000 -0.440 0.000 0.882 393 D CB 0.642 41.429 40.800 -0.023 0.000 1.185 393 D HN 0.613 nan 8.370 nan 0.000 0.437 394 H N 2.513 121.543 119.070 -0.067 0.000 2.649 394 H HA 0.300 4.854 4.556 -0.002 0.000 0.258 394 H C 0.671 175.964 175.328 -0.057 0.000 1.165 394 H CA -0.392 55.616 56.048 -0.067 0.000 1.006 394 H CB 0.671 30.397 29.762 -0.060 0.000 1.743 394 H HN 0.385 nan 8.280 nan 0.000 0.609 395 G N 1.475 110.275 108.800 0.001 0.000 2.568 395 G HA2 0.402 4.361 3.960 -0.002 0.000 0.293 395 G HA3 0.402 4.361 3.960 -0.002 0.000 0.293 395 G C -2.118 172.752 174.900 -0.050 0.000 1.347 395 G CA -1.231 43.857 45.100 -0.020 0.000 1.039 395 G HN -0.029 nan 8.290 nan 0.000 0.523 396 P HA 0.222 nan 4.420 nan 0.000 0.267 396 P C -2.108 175.125 177.300 -0.110 0.000 1.200 396 P CA -0.650 62.406 63.100 -0.074 0.000 0.772 396 P CB 0.114 31.771 31.700 -0.070 0.000 0.855 397 P HA 0.118 nan 4.420 nan 0.000 0.274 397 P C -0.982 176.210 177.300 -0.180 0.000 1.237 397 P CA -0.032 62.975 63.100 -0.155 0.000 0.793 397 P CB 0.594 32.215 31.700 -0.131 0.000 0.977 398 V N 2.414 122.180 119.914 -0.246 0.000 2.459 398 V HA 0.276 4.395 4.120 -0.002 0.000 0.295 398 V C 0.356 176.267 176.094 -0.304 0.000 1.029 398 V CA -0.502 61.641 62.300 -0.262 0.000 0.874 398 V CB 1.117 32.748 31.823 -0.320 0.000 0.985 398 V HN 0.544 nan 8.190 nan 0.000 0.438 399 N N 2.296 120.854 118.700 -0.236 0.000 2.477 399 N HA 0.368 5.106 4.740 -0.002 0.000 0.284 399 N C 0.377 175.759 175.510 -0.214 0.000 1.182 399 N CA -0.602 52.304 53.050 -0.240 0.000 0.949 399 N CB 1.150 39.583 38.487 -0.089 0.000 1.204 399 N HN 0.676 nan 8.380 nan 0.000 0.526 400 W N 0.301 121.579 121.300 -0.037 0.000 2.325 400 W HA -0.148 4.513 4.660 0.002 0.000 0.299 400 W C 1.485 177.987 176.519 -0.027 0.000 1.215 400 W CA 0.625 57.952 57.345 -0.029 0.000 1.244 400 W CB 0.009 29.461 29.460 -0.013 0.000 1.140 400 W HN 0.610 nan 8.180 nan 0.000 0.523 401 E N -0.071 120.242 120.200 0.188 0.000 2.347 401 E HA -0.138 4.210 4.350 -0.002 0.000 0.196 401 E C 1.320 177.953 176.600 0.054 0.000 1.008 401 E CA 1.090 57.554 56.400 0.108 0.000 0.852 401 E CB -0.512 29.235 29.700 0.078 0.000 0.783 401 E HN 0.212 nan 8.360 nan 0.000 0.505 402 D N -0.099 120.313 120.400 0.020 0.000 2.312 402 D HA -0.041 4.598 4.640 -0.002 0.000 0.211 402 D C 0.180 176.480 176.300 0.001 0.000 0.964 402 D CA 0.621 54.614 54.000 -0.012 0.000 0.877 402 D CB 0.167 40.931 40.800 -0.061 0.000 0.924 402 D HN 0.243 nan 8.370 nan 0.000 0.515 403 I N 1.128 121.720 120.570 0.035 0.000 2.312 403 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 403 I C 0.209 176.359 176.117 0.055 0.000 1.008 403 I CA -0.762 60.565 61.300 0.045 0.000 1.226 403 I CB 1.569 39.620 38.000 0.085 0.000 1.371 403 I HN -0.209 nan 8.210 nan 0.000 0.468 404 A N 5.058 127.897 122.820 0.031 0.000 2.354 404 A HA 0.741 5.059 4.320 -0.002 0.000 0.269 404 A C 0.843 178.439 177.584 0.021 0.000 1.109 404 A CA 0.489 52.542 52.037 0.026 0.000 0.800 404 A CB 0.178 19.189 19.000 0.019 0.000 1.045 404 A HN 1.063 nan 8.150 nan 0.000 0.489 405 G N 0.396 109.207 108.800 0.017 0.000 2.552 405 G HA2 0.105 4.063 3.960 -0.002 0.000 0.265 405 G HA3 0.105 4.063 3.960 -0.002 0.000 0.265 405 G C 0.746 175.653 174.900 0.012 0.000 1.234 405 G CA 1.138 46.243 45.100 0.008 0.000 0.944 405 G HN 2.579 nan 8.290 nan 0.000 0.568 406 V N -3.739 116.175 119.914 -0.000 0.000 5.482 406 V HA -0.276 3.843 4.120 -0.002 0.000 0.262 406 V C 1.205 177.316 176.094 0.028 0.000 0.664 406 V CA 2.892 65.199 62.300 0.010 0.000 0.609 406 V CB -2.125 29.699 31.823 0.001 0.000 0.306 406 V HN 1.194 nan 8.190 nan 0.000 0.731 407 E N 0.880 121.099 120.200 0.031 0.000 2.051 407 E HA -0.021 4.328 4.350 -0.002 0.000 0.192 407 E C 1.410 178.015 176.600 0.008 0.000 0.991 407 E CA 1.761 58.165 56.400 0.008 0.000 0.799 407 E CB -0.236 29.474 29.700 0.017 0.000 0.748 407 E HN 0.850 nan 8.360 nan 0.000 0.449 408 F N 1.022 120.941 119.950 -0.052 0.000 2.102 408 F HA -0.183 4.341 4.527 -0.006 0.000 0.298 408 F C 2.109 177.884 175.800 -0.042 0.000 1.105 408 F CA 1.524 59.497 58.000 -0.044 0.000 1.239 408 F CB -0.425 38.562 39.000 -0.022 0.000 0.991 408 F HN 0.028 nan 8.300 nan 0.000 0.474 409 A N 0.187 123.031 122.820 0.039 0.000 1.902 409 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 409 A C 2.220 179.729 177.584 -0.125 0.000 1.181 409 A CA 1.955 53.978 52.037 -0.025 0.000 0.623 409 A CB -0.702 18.341 19.000 0.072 0.000 0.818 409 A HN 0.463 nan 8.150 nan 0.000 0.443 410 K N -0.295 120.029 120.400 -0.127 0.000 2.057 410 K HA -0.029 4.289 4.320 -0.002 0.000 0.207 410 K C 2.297 178.611 176.600 -0.477 0.000 1.049 410 K CA 1.144 57.267 56.287 -0.275 0.000 0.931 410 K CB -0.319 32.032 32.500 -0.247 0.000 0.714 410 K HN 0.443 nan 8.250 nan 0.000 0.440 411 A N 0.800 123.379 122.820 -0.400 0.000 1.877 411 A HA -0.152 4.166 4.320 -0.002 0.000 0.216 411 A C 2.204 179.545 177.584 -0.406 0.000 1.186 411 A CA 2.054 53.847 52.037 -0.406 0.000 0.620 411 A CB -0.978 17.818 19.000 -0.339 0.000 0.822 411 A HN 0.266 nan 8.150 nan 0.000 0.443 412 T N 0.308 114.571 114.554 -0.484 0.000 2.777 412 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 412 T C 1.807 176.386 174.700 -0.202 0.000 1.040 412 T CA 1.506 63.369 62.100 -0.394 0.000 1.141 412 T CB -0.390 68.169 68.868 -0.514 0.000 0.868 412 T HN 0.409 nan 8.240 nan 0.000 0.444 413 I N 0.681 121.163 120.570 -0.147 0.000 2.202 413 I HA -0.159 4.009 4.170 -0.002 0.000 0.242 413 I C 2.586 178.716 176.117 0.022 0.000 1.091 413 I CA 1.272 62.576 61.300 0.006 0.000 1.368 413 I CB -0.282 37.808 38.000 0.150 0.000 1.058 413 I HN 0.164 nan 8.210 nan 0.000 0.410 414 K N 0.392 120.719 120.400 -0.122 0.000 2.059 414 K HA -0.292 4.027 4.320 -0.002 0.000 0.212 414 K C 2.129 178.720 176.600 -0.016 0.000 1.050 414 K CA 2.031 58.289 56.287 -0.049 0.000 0.927 414 K CB -0.220 32.090 32.500 -0.318 0.000 0.714 414 K HN 0.368 nan 8.250 nan 0.000 0.447 415 E N 0.806 120.904 120.200 -0.170 0.000 2.051 415 E HA -0.125 4.223 4.350 -0.002 0.000 0.189 415 E C 1.970 178.479 176.600 -0.152 0.000 0.979 415 E CA 1.087 57.353 56.400 -0.224 0.000 0.803 415 E CB 0.119 29.679 29.700 -0.232 0.000 0.761 415 E HN 0.439 nan 8.360 nan 0.000 0.451 416 I N -2.301 118.215 120.570 -0.089 0.000 3.783 416 I HA 0.062 4.231 4.170 -0.002 0.000 0.310 416 I C 1.279 177.388 176.117 -0.013 0.000 1.274 416 I CA 0.134 61.407 61.300 -0.045 0.000 1.294 416 I CB 0.645 38.639 38.000 -0.010 0.000 1.051 416 I HN -0.070 nan 8.210 nan 0.000 0.435 417 V N 0.337 120.261 119.914 0.016 0.000 2.870 417 V HA 0.078 4.196 4.120 -0.002 0.000 0.232 417 V C 2.313 178.443 176.094 0.061 0.000 1.161 417 V CA 0.811 63.145 62.300 0.056 0.000 1.204 417 V CB 0.594 32.480 31.823 0.105 0.000 1.003 417 V HN 0.192 nan 8.190 nan 0.000 0.499 418 V N -0.994 118.996 119.914 0.126 0.000 2.307 418 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 418 V C 2.150 178.282 176.094 0.064 0.000 1.045 418 V CA 2.093 64.482 62.300 0.147 0.000 1.024 418 V CB -0.650 31.358 31.823 0.309 0.000 0.651 418 V HN 0.631 nan 8.190 nan 0.000 0.449 419 W N 0.166 121.350 121.300 -0.192 0.000 2.354 419 W HA -0.058 4.603 4.660 0.002 0.000 0.315 419 W C 0.007 176.205 176.519 -0.536 0.000 1.206 419 W CA 1.734 58.864 57.345 -0.359 0.000 1.290 419 W CB -2.179 26.971 29.460 -0.515 0.000 1.152 419 W HN 0.309 nan 8.180 nan 0.000 0.489 420 P HA -0.198 nan 4.420 nan 0.000 0.218 420 P C 1.782 179.078 177.300 -0.007 0.000 1.148 420 P CA 2.007 64.961 63.100 -0.243 0.000 0.822 420 P CB -0.265 31.352 31.700 -0.140 0.000 0.784 421 M N -1.750 117.843 119.600 -0.013 0.000 2.175 421 M HA -0.116 4.363 4.480 -0.002 0.000 0.264 421 M C 1.978 178.282 176.300 0.007 0.000 1.063 421 M CA 1.633 56.945 55.300 0.020 0.000 1.119 421 M CB -0.715 31.904 32.600 0.032 0.000 1.377 421 M HN -0.048 nan 8.290 nan 0.000 0.415 422 L N -0.723 120.475 121.223 -0.042 0.000 2.109 422 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 422 L C 0.891 177.751 176.870 -0.016 0.000 1.086 422 L CA 0.751 55.546 54.840 -0.075 0.000 0.760 422 L CB -0.032 41.896 42.059 -0.218 0.000 0.910 422 L HN 0.171 nan 8.230 nan 0.000 0.437 423 R N -0.482 120.064 120.500 0.077 0.000 2.681 423 R HA 0.210 4.549 4.340 -0.002 0.000 0.277 423 R C -1.988 174.484 176.300 0.285 0.000 1.563 423 R CA -1.540 54.669 56.100 0.183 0.000 1.673 423 R CB 0.296 30.753 30.300 0.262 0.000 1.258 423 R HN 0.031 nan 8.270 nan 0.000 0.650 424 P HA -0.143 nan 4.420 nan 0.000 0.223 424 P C 0.701 178.088 177.300 0.145 0.000 1.151 424 P CA 0.991 64.198 63.100 0.179 0.000 0.787 424 P CB 0.298 32.065 31.700 0.111 0.000 0.788 425 D N 0.927 121.390 120.400 0.105 0.000 2.221 425 D HA -0.175 4.464 4.640 -0.002 0.000 0.204 425 D C 1.918 178.242 176.300 0.039 0.000 0.982 425 D CA 1.079 55.117 54.000 0.063 0.000 0.857 425 D CB -0.755 40.072 40.800 0.044 0.000 0.934 425 D HN 0.350 nan 8.370 nan 0.000 0.475 426 I N -3.221 117.375 120.570 0.044 0.000 3.172 426 I HA 0.186 4.355 4.170 -0.002 0.000 0.278 426 I C 0.303 176.292 176.117 -0.213 0.000 1.174 426 I CA -0.234 60.998 61.300 -0.114 0.000 1.445 426 I CB -0.094 37.783 38.000 -0.204 0.000 1.175 426 I HN -0.323 nan 8.210 nan 0.000 0.447 427 F N 2.953 122.953 119.950 0.084 0.000 2.573 427 F HA 0.365 4.889 4.527 -0.004 0.000 0.349 427 F C 0.755 176.593 175.800 0.064 0.000 1.213 427 F CA -0.298 57.753 58.000 0.084 0.000 1.300 427 F CB 0.000 39.069 39.000 0.114 0.000 1.661 427 F HN -0.050 nan 8.300 nan 0.000 0.616 428 T N 0.757 115.390 114.554 0.132 0.000 2.918 428 T HA 0.741 5.089 4.350 -0.002 0.000 0.283 428 T C 0.380 175.136 174.700 0.093 0.000 1.001 428 T CA 0.595 62.754 62.100 0.098 0.000 1.041 428 T CB 1.062 69.960 68.868 0.050 0.000 1.028 428 T HN 0.872 nan 8.240 nan 0.000 0.511 429 G N 1.613 110.459 108.800 0.077 0.000 2.342 429 G HA2 0.094 4.053 3.960 -0.002 0.000 0.220 429 G HA3 0.094 4.053 3.960 -0.002 0.000 0.220 429 G C 0.283 175.226 174.900 0.071 0.000 1.243 429 G CA -0.243 44.899 45.100 0.069 0.000 1.083 429 G HN 1.351 nan 8.290 nan 0.000 0.500 430 L N -2.238 119.025 121.223 0.067 0.000 3.153 430 L HA -0.220 4.118 4.340 -0.002 0.000 0.369 430 L C 2.082 179.005 176.870 0.088 0.000 3.110 430 L CA 2.714 57.595 54.840 0.067 0.000 2.423 430 L CB -0.849 41.243 42.059 0.055 0.000 2.474 430 L HN 0.793 nan 8.230 nan 0.000 0.797 431 R N 0.253 120.823 120.500 0.115 0.000 2.362 431 R HA 0.218 4.557 4.340 -0.002 0.000 0.227 431 R C 0.808 177.234 176.300 0.211 0.000 0.905 431 R CA 0.526 56.730 56.100 0.173 0.000 1.067 431 R CB 0.549 30.975 30.300 0.210 0.000 1.078 431 R HN 0.460 nan 8.270 nan 0.000 0.516 432 G N 2.171 111.065 108.800 0.157 0.000 2.667 432 G HA2 0.126 4.085 3.960 -0.002 0.000 0.250 432 G HA3 0.126 4.085 3.960 -0.002 0.000 0.250 432 G C -2.276 172.683 174.900 0.097 0.000 1.212 432 G CA -0.811 44.372 45.100 0.137 0.000 0.874 432 G HN -0.002 nan 8.290 nan 0.000 0.561 433 P HA 0.189 nan 4.420 nan 0.000 0.272 433 P C -2.277 175.065 177.300 0.069 0.000 1.223 433 P CA -0.935 62.203 63.100 0.062 0.000 0.784 433 P CB 0.331 32.067 31.700 0.060 0.000 0.923 434 P HA 0.130 nan 4.420 nan 0.000 0.270 434 P C 0.391 177.736 177.300 0.076 0.000 1.223 434 P CA -0.024 63.121 63.100 0.075 0.000 0.785 434 P CB 0.907 32.658 31.700 0.085 0.000 0.923 435 K N -0.150 120.291 120.400 0.069 0.000 2.361 435 K HA 0.237 4.556 4.320 -0.002 0.000 0.196 435 K C 1.049 177.699 176.600 0.083 0.000 1.039 435 K CA 0.452 56.779 56.287 0.068 0.000 1.001 435 K CB 0.198 32.726 32.500 0.046 0.000 0.795 435 K HN 0.643 nan 8.250 nan 0.000 0.495 436 G N 1.661 110.515 108.800 0.090 0.000 2.753 436 G HA2 0.537 4.495 3.960 -0.002 0.000 0.297 436 G HA3 0.537 4.495 3.960 -0.002 0.000 0.297 436 G C -1.131 173.843 174.900 0.123 0.000 1.430 436 G CA -0.707 44.459 45.100 0.110 0.000 1.040 436 G HN 0.139 nan 8.290 nan 0.000 0.530 437 I N -0.634 120.020 120.570 0.140 0.000 3.042 437 I HA 0.918 5.086 4.170 -0.002 0.000 0.310 437 I C -1.859 174.359 176.117 0.169 0.000 1.117 437 I CA -1.575 59.822 61.300 0.162 0.000 1.003 437 I CB 2.525 40.626 38.000 0.168 0.000 1.228 437 I HN 0.459 nan 8.210 nan 0.000 0.443 438 L N 3.995 125.350 121.223 0.219 0.000 2.362 438 L HA 0.630 4.969 4.340 -0.002 0.000 0.275 438 L C -1.480 175.578 176.870 0.313 0.000 0.998 438 L CA -0.327 54.653 54.840 0.233 0.000 0.820 438 L CB 1.753 43.965 42.059 0.255 0.000 1.270 438 L HN 0.601 nan 8.230 nan 0.000 0.415 439 L N 5.873 127.243 121.223 0.246 0.000 2.307 439 L HA 0.634 4.972 4.340 -0.002 0.000 0.284 439 L C -0.825 176.203 176.870 0.263 0.000 1.023 439 L CA -0.604 54.373 54.840 0.228 0.000 0.810 439 L CB 1.271 43.445 42.059 0.192 0.000 1.231 439 L HN 0.649 nan 8.230 nan 0.000 0.423 440 F N 0.442 120.464 119.950 0.119 0.000 2.613 440 F HA 1.012 5.538 4.527 -0.002 0.000 0.314 440 F C 0.016 175.854 175.800 0.064 0.000 1.075 440 F CA -0.685 57.346 58.000 0.052 0.000 0.945 440 F CB 2.069 41.052 39.000 -0.028 0.000 1.310 440 F HN 0.614 nan 8.300 nan 0.000 0.467 441 G N 0.686 109.460 108.800 -0.044 0.000 2.359 441 G HA2 0.392 4.350 3.960 -0.002 0.000 0.293 441 G HA3 0.392 4.350 3.960 -0.002 0.000 0.293 441 G C -3.614 170.955 174.900 -0.553 0.000 1.300 441 G CA -0.915 43.884 45.100 -0.501 0.000 0.888 441 G HN 0.552 nan 8.290 nan 0.000 0.541 442 P HA 0.380 nan 4.420 nan 0.000 0.274 442 P C -2.681 174.605 177.300 -0.023 0.000 1.246 442 P CA -1.153 61.884 63.100 -0.105 0.000 0.795 442 P CB 0.010 31.720 31.700 0.017 0.000 1.006 443 P HA 0.064 nan 4.420 nan 0.000 0.267 443 P C 0.849 178.158 177.300 0.015 0.000 1.200 443 P CA 1.154 64.274 63.100 0.032 0.000 0.772 443 P CB -0.221 31.503 31.700 0.040 0.000 0.855 444 G N 1.446 110.256 108.800 0.016 0.000 2.160 444 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.244 444 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.244 444 G C 0.617 175.517 174.900 0.001 0.000 1.022 444 G CA 0.543 45.648 45.100 0.008 0.000 0.741 444 G HN 0.681 nan 8.290 nan 0.000 0.508 445 T N -3.353 111.195 114.554 -0.010 0.000 3.040 445 T HA 0.492 4.840 4.350 -0.002 0.000 0.250 445 T C 1.896 176.582 174.700 -0.023 0.000 1.058 445 T CA 1.301 63.384 62.100 -0.029 0.000 0.988 445 T CB 0.815 69.638 68.868 -0.074 0.000 0.993 445 T HN 2.093 nan 8.240 nan 0.000 0.519 446 G N 1.481 110.275 108.800 -0.009 0.000 2.148 446 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.157 446 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.157 446 G C 0.681 175.583 174.900 0.003 0.000 1.012 446 G CA 0.093 45.184 45.100 -0.014 0.000 0.677 446 G HN 0.464 nan 8.290 nan 0.000 0.506 447 K N -0.104 120.326 120.400 0.050 0.000 2.026 447 K HA -0.052 4.267 4.320 -0.002 0.000 0.208 447 K C 2.541 179.205 176.600 0.107 0.000 1.048 447 K CA 1.874 58.250 56.287 0.148 0.000 0.929 447 K CB -0.276 32.369 32.500 0.241 0.000 0.713 447 K HN 0.329 nan 8.250 nan 0.000 0.439 448 T N 2.285 116.796 114.554 -0.072 0.000 2.777 448 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 448 T C 1.872 176.317 174.700 -0.425 0.000 1.040 448 T CA 0.799 62.565 62.100 -0.556 0.000 1.141 448 T CB -0.199 68.441 68.868 -0.380 0.000 0.868 448 T HN 0.106 nan 8.240 nan 0.000 0.444 449 L N 0.317 121.395 121.223 -0.242 0.000 2.013 449 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 449 L C 2.482 179.202 176.870 -0.250 0.000 1.073 449 L CA 1.627 56.327 54.840 -0.234 0.000 0.753 449 L CB -0.464 41.513 42.059 -0.136 0.000 0.890 449 L HN 0.307 nan 8.230 nan 0.000 0.432 450 I N -0.743 119.745 120.570 -0.136 0.000 2.226 450 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 450 I C 2.587 178.640 176.117 -0.107 0.000 1.100 450 I CA 1.339 62.598 61.300 -0.070 0.000 1.374 450 I CB -0.818 37.225 38.000 0.071 0.000 1.057 450 I HN 0.301 nan 8.210 nan 0.000 0.413 451 G N 0.920 109.671 108.800 -0.081 0.000 2.446 451 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 451 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 451 G C 1.740 176.387 174.900 -0.422 0.000 1.168 451 G CA 0.743 45.846 45.100 0.005 0.000 0.771 451 G HN 0.323 nan 8.290 nan 0.000 0.551 452 K N -0.631 119.208 120.400 -0.935 0.000 2.097 452 K HA -0.062 4.256 4.320 -0.002 0.000 0.205 452 K C 2.530 178.713 176.600 -0.694 0.000 1.050 452 K CA 0.967 56.489 56.287 -1.275 0.000 0.938 452 K CB -0.442 31.460 32.500 -0.997 0.000 0.718 452 K HN 0.352 nan 8.250 nan 0.000 0.442 453 C N 1.190 120.160 119.300 -0.550 0.000 2.440 453 C HA -0.056 4.402 4.460 -0.002 0.000 0.278 453 C C 2.457 177.103 174.990 -0.574 0.000 1.295 453 C CA 0.365 59.017 59.018 -0.610 0.000 1.738 453 C CB -0.831 26.471 27.740 -0.731 0.000 1.987 453 C HN 0.373 nan 8.230 nan 0.000 0.492 454 I N 1.389 121.746 120.570 -0.355 0.000 2.118 454 I HA -0.231 3.938 4.170 -0.002 0.000 0.241 454 I C 2.865 178.916 176.117 -0.109 0.000 1.070 454 I CA 1.838 63.058 61.300 -0.134 0.000 1.327 454 I CB -0.653 37.373 38.000 0.043 0.000 1.034 454 I HN 0.424 nan 8.210 nan 0.000 0.405 455 A N 0.225 122.973 122.820 -0.121 0.000 1.851 455 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 455 A C 2.490 179.998 177.584 -0.126 0.000 1.195 455 A CA 2.477 54.477 52.037 -0.061 0.000 0.622 455 A CB -0.985 18.012 19.000 -0.006 0.000 0.831 455 A HN 0.413 nan 8.150 nan 0.000 0.444 456 S N -0.180 115.381 115.700 -0.231 0.000 2.365 456 S HA -0.181 4.287 4.470 -0.002 0.000 0.225 456 S C 1.972 176.462 174.600 -0.182 0.000 1.039 456 S CA 1.544 59.615 58.200 -0.215 0.000 1.033 456 S CB -0.338 62.693 63.200 -0.281 0.000 0.887 456 S HN 0.610 nan 8.310 nan 0.000 0.447 457 Q N 0.805 120.465 119.800 -0.233 0.000 2.435 457 Q HA 0.106 4.444 4.340 -0.002 0.000 0.207 457 Q C 1.930 177.895 176.000 -0.059 0.000 0.956 457 Q CA 0.801 56.513 55.803 -0.153 0.000 0.917 457 Q CB -0.224 28.386 28.738 -0.213 0.000 0.997 457 Q HN 0.689 nan 8.270 nan 0.000 0.497 458 S N -1.771 113.895 115.700 -0.057 0.000 2.539 458 S HA 0.307 4.775 4.470 -0.002 0.000 0.221 458 S C 1.220 175.801 174.600 -0.032 0.000 0.987 458 S CA 0.337 58.519 58.200 -0.030 0.000 0.929 458 S CB 0.480 63.685 63.200 0.008 0.000 0.832 458 S HN 0.348 nan 8.310 nan 0.000 0.492 459 G N 0.901 109.674 108.800 -0.044 0.000 2.198 459 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.260 459 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.260 459 G C 0.207 175.102 174.900 -0.007 0.000 1.025 459 G CA 0.097 45.178 45.100 -0.032 0.000 0.769 459 G HN 1.297 nan 8.290 nan 0.000 0.507 460 A N -0.409 122.413 122.820 0.004 0.000 2.311 460 A HA 0.954 5.273 4.320 -0.002 0.000 0.334 460 A C 0.752 178.364 177.584 0.047 0.000 1.139 460 A CA 0.542 52.605 52.037 0.044 0.000 0.830 460 A CB 0.818 19.864 19.000 0.076 0.000 1.234 460 A HN 1.591 nan 8.150 nan 0.000 0.483 461 T N -1.466 113.133 114.554 0.075 0.000 2.868 461 T HA 0.525 4.874 4.350 -0.002 0.000 0.292 461 T C -0.593 174.162 174.700 0.091 0.000 1.028 461 T CA -0.026 62.086 62.100 0.021 0.000 1.059 461 T CB 0.472 69.340 68.868 0.000 0.000 0.991 461 T HN 0.592 nan 8.240 nan 0.000 0.531 462 F N 1.765 121.556 119.950 -0.264 0.000 2.493 462 F HA 0.658 5.183 4.527 -0.002 0.000 0.329 462 F C -1.790 173.776 175.800 -0.389 0.000 1.126 462 F CA -2.198 55.690 58.000 -0.187 0.000 0.937 462 F CB 1.137 40.029 39.000 -0.179 0.000 1.146 462 F HN 0.576 nan 8.300 nan 0.000 0.442 463 F N 3.603 123.179 119.950 -0.624 0.000 2.493 463 F HA 0.526 5.051 4.527 -0.003 0.000 0.329 463 F C 0.028 175.374 175.800 -0.756 0.000 1.126 463 F CA -0.784 56.905 58.000 -0.519 0.000 0.937 463 F CB 2.140 40.952 39.000 -0.312 0.000 1.146 463 F HN 0.360 nan 8.300 nan 0.000 0.442 464 S N 4.863 120.334 115.700 -0.382 0.000 2.561 464 S HA 0.800 5.268 4.470 -0.002 0.000 0.303 464 S C -1.203 173.384 174.600 -0.021 0.000 1.110 464 S CA -0.471 57.602 58.200 -0.212 0.000 1.034 464 S CB 0.833 63.933 63.200 -0.167 0.000 1.010 464 S HN 0.639 nan 8.310 nan 0.000 0.482 465 I N 2.843 123.438 120.570 0.042 0.000 2.827 465 I HA 0.474 4.643 4.170 -0.002 0.000 0.298 465 I C -0.694 175.441 176.117 0.030 0.000 1.235 465 I CA -0.308 61.007 61.300 0.026 0.000 1.021 465 I CB 2.322 40.319 38.000 -0.004 0.000 1.259 465 I HN 0.565 nan 8.210 nan 0.000 0.427 466 S N 4.606 120.318 115.700 0.021 0.000 2.537 466 S HA 0.393 4.862 4.470 -0.002 0.000 0.275 466 S C 1.027 175.605 174.600 -0.037 0.000 1.272 466 S CA 0.048 58.249 58.200 0.002 0.000 1.050 466 S CB 1.731 64.940 63.200 0.015 0.000 0.961 466 S HN 0.750 nan 8.310 nan 0.000 0.496 467 A N 3.005 125.783 122.820 -0.071 0.000 1.908 467 A HA -0.141 4.177 4.320 -0.002 0.000 0.218 467 A C 2.282 179.824 177.584 -0.070 0.000 1.181 467 A CA 2.125 54.099 52.037 -0.104 0.000 0.627 467 A CB -1.160 17.756 19.000 -0.140 0.000 0.818 467 A HN 0.906 nan 8.150 nan 0.000 0.445 468 S N -0.329 115.343 115.700 -0.047 0.000 2.419 468 S HA -0.119 4.349 4.470 -0.002 0.000 0.233 468 S C 1.842 176.429 174.600 -0.022 0.000 1.016 468 S CA 1.516 59.697 58.200 -0.032 0.000 0.974 468 S CB -0.655 62.532 63.200 -0.022 0.000 0.786 468 S HN 0.460 nan 8.310 nan 0.000 0.492 469 S N 2.022 117.711 115.700 -0.018 0.000 2.447 469 S HA 0.181 4.649 4.470 -0.002 0.000 0.233 469 S C 1.620 176.215 174.600 -0.007 0.000 1.006 469 S CA 0.829 59.024 58.200 -0.008 0.000 0.957 469 S CB -0.516 62.683 63.200 -0.001 0.000 0.773 469 S HN 0.481 nan 8.310 nan 0.000 0.507 470 L N 1.538 122.751 121.223 -0.017 0.000 2.201 470 L HA -0.037 4.302 4.340 -0.002 0.000 0.212 470 L C 1.868 178.734 176.870 -0.007 0.000 1.105 470 L CA 0.746 55.580 54.840 -0.010 0.000 0.775 470 L CB -1.106 40.939 42.059 -0.023 0.000 0.913 470 L HN 0.400 nan 8.230 nan 0.000 0.440 478 G N 0.985 109.793 108.800 0.014 0.000 2.446 478 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.217 478 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.217 478 G C 1.387 176.305 174.900 0.030 0.000 1.168 478 G CA 1.469 46.580 45.100 0.018 0.000 0.771 478 G HN 0.543 nan 8.290 nan 0.000 0.551 479 E N 0.332 120.548 120.200 0.026 0.000 2.085 479 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 479 E C 2.424 179.044 176.600 0.033 0.000 0.994 479 E CA 1.285 57.703 56.400 0.029 0.000 0.801 479 E CB -0.110 29.599 29.700 0.016 0.000 0.743 479 E HN 0.419 nan 8.360 nan 0.000 0.453 480 K N -0.212 120.204 120.400 0.027 0.000 2.097 480 K HA -0.160 4.159 4.320 -0.002 0.000 0.205 480 K C 2.170 178.793 176.600 0.039 0.000 1.050 480 K CA 1.410 57.714 56.287 0.028 0.000 0.938 480 K CB -0.163 32.349 32.500 0.020 0.000 0.718 480 K HN 0.162 nan 8.250 nan 0.000 0.442 481 M N 0.921 120.546 119.600 0.041 0.000 2.067 481 M HA -0.169 4.310 4.480 -0.002 0.000 0.260 481 M C 1.881 178.227 176.300 0.077 0.000 1.069 481 M CA 1.574 56.902 55.300 0.046 0.000 1.117 481 M CB -0.157 32.465 32.600 0.036 0.000 1.334 481 M HN -0.108 nan 8.290 nan 0.000 0.407 482 V N 0.260 120.238 119.914 0.106 0.000 2.287 482 V HA -0.310 3.808 4.120 -0.002 0.000 0.248 482 V C 2.574 178.810 176.094 0.237 0.000 1.053 482 V CA 2.391 64.814 62.300 0.204 0.000 1.027 482 V CB -0.984 30.963 31.823 0.206 0.000 0.646 482 V HN 0.530 nan 8.190 nan 0.000 0.447 483 R N -0.121 120.452 120.500 0.120 0.000 2.073 483 R HA -0.158 4.180 4.340 -0.002 0.000 0.234 483 R C 2.407 178.767 176.300 0.100 0.000 1.134 483 R CA 1.642 57.793 56.100 0.086 0.000 0.952 483 R CB -0.523 29.795 30.300 0.031 0.000 0.850 483 R HN 0.504 nan 8.270 nan 0.000 0.433 484 A N 1.227 124.088 122.820 0.068 0.000 1.908 484 A HA -0.206 4.112 4.320 -0.002 0.000 0.218 484 A C 2.042 179.633 177.584 0.012 0.000 1.181 484 A CA 1.416 53.477 52.037 0.039 0.000 0.627 484 A CB -0.675 18.344 19.000 0.031 0.000 0.818 484 A HN 0.382 nan 8.150 nan 0.000 0.445 485 L N -1.406 119.828 121.223 0.018 0.000 2.012 485 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 485 L C 2.194 178.905 176.870 -0.265 0.000 1.073 485 L CA 2.095 56.861 54.840 -0.123 0.000 0.748 485 L CB -0.850 41.154 42.059 -0.091 0.000 0.891 485 L HN 0.353 nan 8.230 nan 0.000 0.431 486 F N -0.309 119.552 119.950 -0.150 0.000 2.186 486 F HA -0.063 4.463 4.527 -0.003 0.000 0.299 486 F C 2.467 178.178 175.800 -0.148 0.000 1.090 486 F CA 1.173 59.078 58.000 -0.160 0.000 1.307 486 F CB -1.091 37.845 39.000 -0.106 0.000 1.019 486 F HN 0.200 nan 8.300 nan 0.000 0.489 487 A N 0.008 122.868 122.820 0.067 0.000 1.865 487 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 487 A C 2.374 179.937 177.584 -0.035 0.000 1.191 487 A CA 2.125 54.172 52.037 0.018 0.000 0.623 487 A CB -1.264 17.749 19.000 0.022 0.000 0.826 487 A HN 0.154 nan 8.150 nan 0.000 0.444 488 V N -0.096 119.768 119.914 -0.083 0.000 2.343 488 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 488 V C 3.069 179.057 176.094 -0.177 0.000 1.051 488 V CA 2.004 64.252 62.300 -0.086 0.000 1.036 488 V CB -1.315 30.475 31.823 -0.055 0.000 0.654 488 V HN 0.636 nan 8.190 nan 0.000 0.451 489 A N -0.307 122.218 122.820 -0.491 0.000 1.908 489 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 489 A C 2.387 179.887 177.584 -0.140 0.000 1.181 489 A CA 1.988 53.701 52.037 -0.540 0.000 0.627 489 A CB -0.554 17.997 19.000 -0.748 0.000 0.818 489 A HN 0.488 nan 8.150 nan 0.000 0.445 490 R N -1.062 119.388 120.500 -0.082 0.000 2.096 490 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 490 R C 2.081 178.392 176.300 0.019 0.000 1.127 490 R CA 1.612 57.709 56.100 -0.004 0.000 0.968 490 R CB -0.608 29.702 30.300 0.017 0.000 0.861 490 R HN 0.640 nan 8.270 nan 0.000 0.440 491 C N 0.237 119.550 119.300 0.022 0.000 2.448 491 C HA 0.016 4.474 4.460 -0.002 0.000 0.280 491 C C 1.441 176.476 174.990 0.074 0.000 1.398 491 C CA 0.278 59.324 59.018 0.045 0.000 1.774 491 C CB -0.357 27.412 27.740 0.048 0.000 1.888 491 C HN 0.428 nan 8.230 nan 0.000 0.519 492 Q N 0.577 120.442 119.800 0.108 0.000 2.186 492 Q HA 0.207 4.545 4.340 -0.002 0.000 0.241 492 Q C 0.048 176.131 176.000 0.139 0.000 0.849 492 Q CA 0.123 56.021 55.803 0.158 0.000 1.053 492 Q CB 0.033 28.957 28.738 0.311 0.000 1.146 492 Q HN 0.731 nan 8.270 nan 0.000 0.475 493 Q N 2.176 122.029 119.800 0.090 0.000 2.421 493 Q HA 0.157 4.496 4.340 -0.002 0.000 0.255 493 Q C -1.903 174.136 176.000 0.065 0.000 1.013 493 Q CA -1.266 54.582 55.803 0.075 0.000 0.895 493 Q CB 0.279 29.049 28.738 0.053 0.000 1.271 493 Q HN 0.112 nan 8.270 nan 0.000 0.460 494 P HA 0.178 nan 4.420 nan 0.000 0.271 494 P C -1.594 175.767 177.300 0.101 0.000 1.218 494 P CA -0.136 63.006 63.100 0.070 0.000 0.780 494 P CB 0.841 32.574 31.700 0.056 0.000 0.901 495 A N 1.912 124.800 122.820 0.113 0.000 2.449 495 A HA 0.593 4.912 4.320 -0.002 0.000 0.302 495 A C -1.126 176.551 177.584 0.155 0.000 1.048 495 A CA -0.638 51.505 52.037 0.177 0.000 0.708 495 A CB 1.606 20.709 19.000 0.172 0.000 1.274 495 A HN 0.291 nan 8.150 nan 0.000 0.410 496 V N 2.902 122.951 119.914 0.225 0.000 2.384 496 V HA 0.389 4.508 4.120 -0.002 0.000 0.287 496 V C -0.486 175.706 176.094 0.163 0.000 1.020 496 V CA -0.128 62.306 62.300 0.223 0.000 0.850 496 V CB 1.255 33.289 31.823 0.352 0.000 0.987 496 V HN 0.699 nan 8.190 nan 0.000 0.436 497 I N 5.593 126.191 120.570 0.047 0.000 2.330 497 I HA 0.347 4.516 4.170 -0.002 0.000 0.286 497 I C -0.639 175.488 176.117 0.015 0.000 1.025 497 I CA -0.221 61.040 61.300 -0.066 0.000 1.197 497 I CB 0.877 38.713 38.000 -0.273 0.000 1.358 497 I HN 0.516 nan 8.210 nan 0.000 0.467 498 F N 8.217 128.044 119.950 -0.204 0.000 2.391 498 F HA 0.546 5.072 4.527 -0.003 0.000 0.359 498 F C -0.258 175.495 175.800 -0.079 0.000 1.122 498 F CA -0.431 57.517 58.000 -0.086 0.000 1.120 498 F CB 0.593 39.559 39.000 -0.057 0.000 1.142 498 F HN 0.234 nan 8.300 nan 0.000 0.483 499 I N 5.916 126.230 120.570 -0.428 0.000 2.354 499 I HA 0.195 4.363 4.170 -0.002 0.000 0.286 499 I C -0.488 175.353 176.117 -0.459 0.000 1.007 499 I CA -0.748 60.368 61.300 -0.307 0.000 1.167 499 I CB 1.026 38.889 38.000 -0.229 0.000 1.320 499 I HN 0.470 nan 8.210 nan 0.000 0.458 500 D N 5.552 125.814 120.400 -0.229 0.000 2.329 500 D HA 0.090 4.729 4.640 -0.002 0.000 0.246 500 D C 0.421 176.664 176.300 -0.094 0.000 1.111 500 D CA 0.109 54.041 54.000 -0.114 0.000 0.941 500 D CB 0.827 41.712 40.800 0.143 0.000 1.169 500 D HN 0.669 nan 8.370 nan 0.000 0.441 501 E N 0.410 120.573 120.200 -0.062 0.000 2.269 501 E HA -0.287 4.061 4.350 -0.002 0.000 0.223 501 E C 0.782 177.320 176.600 -0.104 0.000 1.244 501 E CA 0.244 56.608 56.400 -0.059 0.000 0.713 501 E CB -1.966 27.716 29.700 -0.030 0.000 1.178 501 E HN 0.545 nan 8.360 nan 0.000 0.370 502 I N 1.147 121.632 120.570 -0.141 0.000 2.567 502 I HA -0.259 3.910 4.170 -0.002 0.000 0.257 502 I C 2.089 178.117 176.117 -0.147 0.000 1.184 502 I CA 1.851 63.043 61.300 -0.180 0.000 1.451 502 I CB -0.192 37.695 38.000 -0.189 0.000 1.089 502 I HN 0.461 nan 8.210 nan 0.000 0.441 503 D N 0.298 120.630 120.400 -0.112 0.000 2.182 503 D HA -0.241 4.397 4.640 -0.002 0.000 0.201 503 D C 1.985 178.233 176.300 -0.086 0.000 0.986 503 D CA 1.629 55.571 54.000 -0.097 0.000 0.847 503 D CB -0.483 40.261 40.800 -0.093 0.000 0.942 503 D HN 0.492 nan 8.370 nan 0.000 0.467 504 S N 0.277 115.925 115.700 -0.085 0.000 2.447 504 S HA -0.104 4.365 4.470 -0.002 0.000 0.233 504 S C 2.054 176.601 174.600 -0.089 0.000 1.006 504 S CA 0.342 58.498 58.200 -0.074 0.000 0.957 504 S CB -0.429 62.734 63.200 -0.061 0.000 0.773 504 S HN 0.219 nan 8.310 nan 0.000 0.507 505 L N 0.839 121.982 121.223 -0.133 0.000 2.095 505 L HA 0.381 4.719 4.340 -0.002 0.000 0.204 505 L C 1.827 178.624 176.870 -0.123 0.000 1.080 505 L CA 1.482 56.220 54.840 -0.170 0.000 0.759 505 L CB -0.394 41.467 42.059 -0.331 0.000 0.914 505 L HN 0.329 nan 8.230 nan 0.000 0.439 506 L N -0.475 120.686 121.223 -0.104 0.000 2.592 506 L HA 0.236 4.575 4.340 -0.002 0.000 0.227 506 L C 0.883 177.734 176.870 -0.031 0.000 1.127 506 L CA 0.341 55.156 54.840 -0.041 0.000 0.884 506 L CB -0.701 41.346 42.059 -0.019 0.000 1.065 506 L HN 0.494 nan 8.230 nan 0.000 0.457 518 R N 1.535 122.035 120.500 -0.001 0.000 2.103 518 R HA -0.002 4.337 4.340 -0.002 0.000 0.242 518 R C 2.705 179.010 176.300 0.009 0.000 1.142 518 R CA 2.069 58.171 56.100 0.003 0.000 0.960 518 R CB -1.618 28.683 30.300 0.001 0.000 0.858 518 R HN 0.593 nan 8.270 nan 0.000 0.439 519 R N 0.022 120.526 120.500 0.006 0.000 2.115 519 R HA 0.173 4.512 4.340 -0.002 0.000 0.230 519 R C 2.434 178.745 176.300 0.018 0.000 1.111 519 R CA 1.563 57.668 56.100 0.009 0.000 0.976 519 R CB -0.916 29.387 30.300 0.005 0.000 0.870 519 R HN 0.548 nan 8.270 nan 0.000 0.445 520 I N 0.463 121.044 120.570 0.019 0.000 2.286 520 I HA -0.157 4.011 4.170 -0.002 0.000 0.245 520 I C 2.713 178.869 176.117 0.065 0.000 1.104 520 I CA 1.477 62.797 61.300 0.033 0.000 1.397 520 I CB -0.401 37.606 38.000 0.010 0.000 1.072 520 I HN 0.227 nan 8.210 nan 0.000 0.417 521 K N 0.921 121.350 120.400 0.048 0.000 2.057 521 K HA -0.174 4.144 4.320 -0.002 0.000 0.207 521 K C 2.048 178.717 176.600 0.116 0.000 1.049 521 K CA 1.991 58.330 56.287 0.087 0.000 0.931 521 K CB -0.133 32.393 32.500 0.043 0.000 0.714 521 K HN 0.159 nan 8.250 nan 0.000 0.440 522 T N 0.921 115.508 114.554 0.056 0.000 2.652 522 T HA -0.184 4.164 4.350 -0.002 0.000 0.267 522 T C 1.659 176.364 174.700 0.009 0.000 1.039 522 T CA 1.896 64.011 62.100 0.025 0.000 1.153 522 T CB -0.320 68.552 68.868 0.006 0.000 0.863 522 T HN 0.404 nan 8.240 nan 0.000 0.428 523 E N 0.615 120.827 120.200 0.020 0.000 2.110 523 E HA -0.074 4.274 4.350 -0.002 0.000 0.193 523 E C 1.755 178.328 176.600 -0.045 0.000 0.988 523 E CA 0.981 57.371 56.400 -0.016 0.000 0.804 523 E CB -0.577 29.127 29.700 0.006 0.000 0.745 523 E HN 0.575 nan 8.360 nan 0.000 0.458 524 F N 0.387 120.277 119.950 -0.100 0.000 2.134 524 F HA -0.138 4.388 4.527 -0.003 0.000 0.299 524 F C 1.792 177.490 175.800 -0.169 0.000 1.097 524 F CA 1.433 59.362 58.000 -0.118 0.000 1.264 524 F CB -0.059 38.933 39.000 -0.014 0.000 1.001 524 F HN 0.035 nan 8.300 nan 0.000 0.479 525 L N -0.667 120.467 121.223 -0.148 0.000 2.093 525 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 525 L C 2.383 179.089 176.870 -0.272 0.000 1.085 525 L CA 0.758 55.463 54.840 -0.226 0.000 0.755 525 L CB -0.836 41.193 42.059 -0.049 0.000 0.904 525 L HN 0.035 nan 8.230 nan 0.000 0.435 526 V N -0.381 119.401 119.914 -0.219 0.000 2.252 526 V HA -0.330 3.789 4.120 -0.002 0.000 0.249 526 V C 2.643 178.530 176.094 -0.346 0.000 1.056 526 V CA 1.745 63.914 62.300 -0.219 0.000 1.022 526 V CB -0.520 31.208 31.823 -0.159 0.000 0.641 526 V HN 0.497 nan 8.190 nan 0.000 0.445 527 Q N -1.047 118.423 119.800 -0.551 0.000 2.046 527 Q HA -0.147 4.192 4.340 -0.002 0.000 0.200 527 Q C 2.204 177.709 176.000 -0.825 0.000 0.975 527 Q CA 1.442 56.711 55.803 -0.891 0.000 0.836 527 Q CB -0.670 27.045 28.738 -1.705 0.000 0.896 527 Q HN 0.532 nan 8.270 nan 0.000 0.428 528 L N 1.563 122.309 121.223 -0.796 0.000 2.056 528 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 528 L C 1.429 178.148 176.870 -0.251 0.000 1.078 528 L CA 1.856 56.422 54.840 -0.457 0.000 0.749 528 L CB -0.660 41.070 42.059 -0.550 0.000 0.901 528 L HN 0.041 nan 8.230 nan 0.000 0.433 529 D N -0.423 119.830 120.400 -0.246 0.000 2.097 529 D HA -0.130 4.508 4.640 -0.002 0.000 0.195 529 D C 2.136 178.365 176.300 -0.118 0.000 0.989 529 D CA 1.410 55.324 54.000 -0.145 0.000 0.827 529 D CB -0.638 40.087 40.800 -0.126 0.000 0.966 529 D HN 0.466 nan 8.370 nan 0.000 0.456 530 G N 1.112 109.821 108.800 -0.151 0.000 2.476 530 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.218 530 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.218 530 G C 0.894 175.748 174.900 -0.076 0.000 1.164 530 G CA 1.168 46.201 45.100 -0.112 0.000 0.768 530 G HN 0.521 nan 8.290 nan 0.000 0.560 537 D N 1.682 122.099 120.400 0.029 0.000 2.304 537 D HA 0.272 4.911 4.640 -0.002 0.000 0.247 537 D C 0.171 176.497 176.300 0.044 0.000 1.089 537 D CA -0.108 53.913 54.000 0.037 0.000 0.910 537 D CB 1.043 41.867 40.800 0.041 0.000 1.199 537 D HN 0.120 nan 8.370 nan 0.000 0.426 538 R N 2.121 122.649 120.500 0.047 0.000 3.057 538 R HA 0.407 4.746 4.340 -0.002 0.000 0.291 538 R C -0.460 175.874 176.300 0.056 0.000 1.394 538 R CA -0.322 55.809 56.100 0.052 0.000 1.630 538 R CB 0.301 30.631 30.300 0.050 0.000 1.268 538 R HN 0.335 nan 8.270 nan 0.000 0.621 539 I N 2.204 122.809 120.570 0.059 0.000 2.465 539 I HA 0.304 4.472 4.170 -0.002 0.000 0.291 539 I C -0.811 175.349 176.117 0.071 0.000 1.014 539 I CA -1.235 60.098 61.300 0.056 0.000 1.093 539 I CB 2.212 40.244 38.000 0.052 0.000 1.267 539 I HN 0.120 nan 8.210 nan 0.000 0.431 540 L N 8.043 129.313 121.223 0.078 0.000 2.313 540 L HA 0.574 4.912 4.340 -0.002 0.000 0.283 540 L C -0.896 176.034 176.870 0.099 0.000 1.013 540 L CA -0.387 54.511 54.840 0.098 0.000 0.816 540 L CB 1.714 43.843 42.059 0.115 0.000 1.236 540 L HN 0.298 nan 8.230 nan 0.000 0.419 541 V N 6.062 126.042 119.914 0.111 0.000 2.383 541 V HA 0.404 4.522 4.120 -0.002 0.000 0.275 541 V C -0.244 175.930 176.094 0.133 0.000 1.036 541 V CA -0.538 61.837 62.300 0.124 0.000 0.889 541 V CB 1.457 33.394 31.823 0.191 0.000 0.985 541 V HN 0.545 nan 8.190 nan 0.000 0.459 542 V N 4.868 124.853 119.914 0.119 0.000 2.313 542 V HA 0.602 4.721 4.120 -0.002 0.000 0.278 542 V C 0.769 176.786 176.094 -0.128 0.000 1.017 542 V CA -0.365 61.998 62.300 0.104 0.000 0.823 542 V CB 1.365 33.365 31.823 0.295 0.000 1.010 542 V HN 0.928 nan 8.190 nan 0.000 0.443 543 G N 3.415 112.164 108.800 -0.086 0.000 2.400 543 G HA2 0.705 4.664 3.960 -0.002 0.000 0.301 543 G HA3 0.705 4.664 3.960 -0.002 0.000 0.301 543 G C -0.390 174.373 174.900 -0.229 0.000 1.154 543 G CA -0.087 44.896 45.100 -0.194 0.000 0.852 543 G HN 1.056 nan 8.290 nan 0.000 0.511 544 A N 0.789 123.410 122.820 -0.331 0.000 2.414 544 A HA 0.886 5.204 4.320 -0.002 0.000 0.306 544 A C -0.319 177.228 177.584 -0.062 0.000 1.054 544 A CA -0.614 51.340 52.037 -0.138 0.000 0.724 544 A CB 2.305 21.249 19.000 -0.094 0.000 1.267 544 A HN 1.085 nan 8.150 nan 0.000 0.418 545 T N 0.065 114.634 114.554 0.026 0.000 2.932 545 T HA 0.393 4.741 4.350 -0.002 0.000 0.318 545 T C -0.078 174.677 174.700 0.092 0.000 1.265 545 T CA -0.464 61.648 62.100 0.020 0.000 1.036 545 T CB 0.975 69.812 68.868 -0.051 0.000 1.209 545 T HN 0.633 nan 8.240 nan 0.000 0.484 546 N N 1.433 120.192 118.700 0.097 0.000 2.336 546 N HA 0.175 4.914 4.740 -0.002 0.000 0.189 546 N C 0.133 175.777 175.510 0.222 0.000 1.113 546 N CA -0.106 53.065 53.050 0.202 0.000 0.858 546 N CB 0.354 38.939 38.487 0.164 0.000 0.970 546 N HN 0.036 nan 8.380 nan 0.000 0.471 547 R N 0.599 121.128 120.500 0.048 0.000 2.835 547 R HA 0.216 4.555 4.340 -0.002 0.000 0.290 547 R C -1.958 174.202 176.300 -0.233 0.000 1.410 547 R CA -2.416 53.642 56.100 -0.070 0.000 1.590 547 R CB 0.255 30.515 30.300 -0.066 0.000 1.288 547 R HN 0.126 nan 8.270 nan 0.000 0.637 548 P HA -0.193 nan 4.420 nan 0.000 0.222 548 P C 0.918 177.664 177.300 -0.923 0.000 1.147 548 P CA 0.866 63.352 63.100 -1.024 0.000 0.790 548 P CB 0.422 31.025 31.700 -1.829 0.000 0.780 549 Q N 0.581 120.080 119.800 -0.501 0.000 2.297 549 Q HA -0.172 4.166 4.340 -0.002 0.000 0.208 549 Q C 1.051 177.012 176.000 -0.065 0.000 0.981 549 Q CA 1.473 57.198 55.803 -0.130 0.000 0.876 549 Q CB -0.786 27.916 28.738 -0.059 0.000 0.921 549 Q HN 0.314 nan 8.270 nan 0.000 0.446 550 E N 0.503 120.626 120.200 -0.129 0.000 2.479 550 E HA 0.153 4.501 4.350 -0.002 0.000 0.193 550 E C 0.089 176.643 176.600 -0.076 0.000 1.049 550 E CA -0.138 56.215 56.400 -0.079 0.000 0.870 550 E CB 0.473 30.125 29.700 -0.081 0.000 0.944 550 E HN 0.324 nan 8.360 nan 0.000 0.492 551 I N 3.820 124.329 120.570 -0.102 0.000 2.291 551 I HA 0.064 4.232 4.170 -0.002 0.000 0.290 551 I C 0.491 176.621 176.117 0.021 0.000 1.050 551 I CA -0.759 60.510 61.300 -0.052 0.000 1.245 551 I CB 0.232 38.167 38.000 -0.109 0.000 1.405 551 I HN -0.052 nan 8.210 nan 0.000 0.478 552 D N 4.689 125.086 120.400 -0.006 0.000 2.451 552 D HA 0.052 4.690 4.640 -0.002 0.000 0.259 552 D C 0.874 177.129 176.300 -0.074 0.000 1.201 552 D CA -0.494 53.490 54.000 -0.027 0.000 1.028 552 D CB 0.986 41.779 40.800 -0.013 0.000 1.095 552 D HN 0.534 nan 8.370 nan 0.000 0.539 553 E N -0.446 119.701 120.200 -0.088 0.000 2.085 553 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 553 E C 1.916 178.482 176.600 -0.056 0.000 0.994 553 E CA 1.505 57.843 56.400 -0.104 0.000 0.801 553 E CB -0.338 29.326 29.700 -0.059 0.000 0.743 553 E HN 0.524 nan 8.360 nan 0.000 0.453 554 A N 0.935 123.739 122.820 -0.027 0.000 1.933 554 A HA -0.057 4.261 4.320 -0.002 0.000 0.218 554 A C 2.376 179.962 177.584 0.003 0.000 1.175 554 A CA 1.693 53.724 52.037 -0.009 0.000 0.628 554 A CB -0.716 18.283 19.000 -0.001 0.000 0.814 554 A HN 0.428 nan 8.150 nan 0.000 0.444 555 A N -0.214 122.611 122.820 0.008 0.000 1.930 555 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 555 A C 2.185 179.789 177.584 0.034 0.000 1.175 555 A CA 1.304 53.362 52.037 0.035 0.000 0.627 555 A CB -0.415 18.606 19.000 0.034 0.000 0.815 555 A HN 0.528 nan 8.150 nan 0.000 0.443 556 R N -0.905 119.591 120.500 -0.006 0.000 2.237 556 R HA -0.001 4.338 4.340 -0.002 0.000 0.219 556 R C 1.940 178.243 176.300 0.004 0.000 1.080 556 R CA 0.524 56.615 56.100 -0.014 0.000 0.995 556 R CB -0.143 30.072 30.300 -0.142 0.000 0.875 556 R HN 0.292 nan 8.270 nan 0.000 0.462 557 R N 0.405 120.905 120.500 0.000 0.000 2.148 557 R HA -0.055 4.284 4.340 -0.002 0.000 0.227 557 R C 1.743 178.057 176.300 0.022 0.000 1.103 557 R CA 1.206 57.312 56.100 0.010 0.000 0.983 557 R CB -0.082 30.219 30.300 0.002 0.000 0.874 557 R HN 0.092 nan 8.270 nan 0.000 0.451 558 R N -0.345 120.174 120.500 0.032 0.000 2.128 558 R HA 0.223 4.562 4.340 -0.002 0.000 0.211 558 R C 0.638 176.978 176.300 0.067 0.000 1.067 558 R CA 0.417 56.539 56.100 0.036 0.000 1.010 558 R CB 0.179 30.500 30.300 0.035 0.000 0.922 558 R HN 0.015 nan 8.270 nan 0.000 0.457 559 L N 2.282 123.558 121.223 0.088 0.000 2.397 559 L HA 0.191 4.530 4.340 -0.002 0.000 0.263 559 L C 0.957 177.899 176.870 0.121 0.000 1.136 559 L CA -0.425 54.485 54.840 0.118 0.000 1.019 559 L CB 1.173 43.315 42.059 0.138 0.000 1.352 559 L HN 0.047 nan 8.230 nan 0.000 0.420 560 V N -1.861 118.117 119.914 0.108 0.000 3.235 560 V HA 0.167 4.286 4.120 -0.002 0.000 0.259 560 V C 0.697 176.867 176.094 0.126 0.000 1.133 560 V CA 0.742 63.102 62.300 0.100 0.000 1.128 560 V CB -0.392 31.478 31.823 0.078 0.000 0.757 560 V HN 0.400 nan 8.190 nan 0.000 0.469 561 K N 1.719 122.211 120.400 0.154 0.000 2.345 561 K HA 0.700 5.019 4.320 -0.002 0.000 0.255 561 K C -0.922 175.831 176.600 0.256 0.000 0.934 561 K CA -0.376 56.023 56.287 0.187 0.000 0.801 561 K CB 2.175 34.770 32.500 0.159 0.000 1.137 561 K HN 0.418 nan 8.250 nan 0.000 0.424 562 R N 2.055 122.760 120.500 0.342 0.000 2.513 562 R HA 0.603 4.941 4.340 -0.002 0.000 0.301 562 R C -0.810 175.852 176.300 0.604 0.000 0.968 562 R CA -0.591 55.822 56.100 0.523 0.000 0.872 562 R CB 1.077 31.782 30.300 0.674 0.000 1.177 562 R HN 0.267 nan 8.270 nan 0.000 0.444 563 L N 2.622 124.146 121.223 0.501 0.000 2.362 563 L HA 0.419 4.758 4.340 -0.002 0.000 0.275 563 L C -1.065 175.688 176.870 -0.195 0.000 0.998 563 L CA -0.919 54.080 54.840 0.264 0.000 0.820 563 L CB 1.232 43.409 42.059 0.197 0.000 1.270 563 L HN 0.492 nan 8.230 nan 0.000 0.415 564 Y N 4.790 124.768 120.300 -0.537 0.000 2.365 564 Y HA 0.446 4.994 4.550 -0.003 0.000 0.340 564 Y C -0.472 175.180 175.900 -0.414 0.000 1.016 564 Y CA -1.210 56.297 58.100 -0.988 0.000 1.196 564 Y CB 0.589 38.762 38.460 -0.478 0.000 1.167 564 Y HN 0.297 nan 8.280 nan 0.000 0.509 565 I N 10.264 130.606 120.570 -0.381 0.000 2.388 565 I HA 0.284 4.452 4.170 -0.002 0.000 0.281 565 I C -2.507 173.323 176.117 -0.479 0.000 1.046 565 I CA -2.399 58.703 61.300 -0.330 0.000 1.187 565 I CB 0.660 38.576 38.000 -0.140 0.000 1.351 565 I HN 0.437 nan 8.210 nan 0.000 0.472 566 P HA 0.380 nan 4.420 nan 0.000 0.287 566 P C -0.115 177.031 177.300 -0.258 0.000 1.296 566 P CA -0.826 61.887 63.100 -0.645 0.000 0.811 566 P CB 1.115 32.338 31.700 -0.796 0.000 1.211 567 L N 0.979 122.124 121.223 -0.130 0.000 2.506 567 L HA 0.147 4.486 4.340 -0.002 0.000 0.281 567 L C -1.614 175.234 176.870 -0.036 0.000 1.228 567 L CA -1.408 53.412 54.840 -0.034 0.000 0.850 567 L CB -0.801 41.281 42.059 0.038 0.000 1.110 567 L HN 0.295 nan 8.230 nan 0.000 0.496 568 P HA 0.082 nan 4.420 nan 0.000 0.271 568 P C -0.627 176.680 177.300 0.011 0.000 1.216 568 P CA -0.160 62.941 63.100 0.001 0.000 0.771 568 P CB 0.574 32.289 31.700 0.025 0.000 0.864 569 E N 1.276 121.475 120.200 -0.002 0.000 2.391 569 E HA 0.172 4.521 4.350 -0.002 0.000 0.255 569 E C 1.557 178.161 176.600 0.007 0.000 1.187 569 E CA -0.369 56.033 56.400 0.004 0.000 0.941 569 E CB 0.392 30.090 29.700 -0.003 0.000 1.010 569 E HN 0.429 nan 8.360 nan 0.000 0.458 570 A N 1.474 124.297 122.820 0.004 0.000 1.927 570 A HA -0.280 4.039 4.320 -0.002 0.000 0.220 570 A C 2.197 179.778 177.584 -0.005 0.000 1.185 570 A CA 2.557 54.593 52.037 -0.003 0.000 0.639 570 A CB -1.005 17.991 19.000 -0.008 0.000 0.820 570 A HN 0.641 nan 8.150 nan 0.000 0.451 571 S N -0.130 115.567 115.700 -0.004 0.000 2.383 571 S HA 0.080 4.549 4.470 -0.002 0.000 0.227 571 S C 2.051 176.651 174.600 -0.001 0.000 1.026 571 S CA 1.354 59.551 58.200 -0.005 0.000 0.981 571 S CB -0.633 62.565 63.200 -0.004 0.000 0.818 571 S HN 0.955 nan 8.310 nan 0.000 0.472 572 A N 2.515 125.336 122.820 0.003 0.000 1.897 572 A HA 0.074 4.392 4.320 -0.002 0.000 0.215 572 A C 2.402 179.994 177.584 0.013 0.000 1.181 572 A CA 0.954 52.996 52.037 0.008 0.000 0.620 572 A CB -0.533 18.471 19.000 0.006 0.000 0.821 572 A HN 0.540 nan 8.150 nan 0.000 0.443 573 R N -0.249 120.260 120.500 0.015 0.000 2.091 573 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 573 R C 2.320 178.623 176.300 0.005 0.000 1.136 573 R CA 1.634 57.746 56.100 0.020 0.000 0.959 573 R CB -0.327 29.983 30.300 0.017 0.000 0.856 573 R HN 0.587 nan 8.270 nan 0.000 0.437 574 K N 1.236 121.632 120.400 -0.008 0.000 2.026 574 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 574 K C 2.178 178.772 176.600 -0.011 0.000 1.048 574 K CA 1.505 57.780 56.287 -0.020 0.000 0.929 574 K CB 0.004 32.489 32.500 -0.024 0.000 0.713 574 K HN 0.124 nan 8.250 nan 0.000 0.439 575 Q N 0.495 120.294 119.800 -0.001 0.000 2.096 575 Q HA -0.215 4.123 4.340 -0.002 0.000 0.208 575 Q C 2.069 178.076 176.000 0.012 0.000 0.993 575 Q CA 2.321 58.127 55.803 0.006 0.000 0.862 575 Q CB -0.139 28.605 28.738 0.010 0.000 0.915 575 Q HN 0.412 nan 8.270 nan 0.000 0.416 576 I N -0.645 119.936 120.570 0.018 0.000 2.202 576 I HA -0.259 3.909 4.170 -0.002 0.000 0.242 576 I C 2.190 178.331 176.117 0.039 0.000 1.091 576 I CA 0.728 62.045 61.300 0.029 0.000 1.368 576 I CB -0.238 37.785 38.000 0.040 0.000 1.058 576 I HN 0.093 nan 8.210 nan 0.000 0.410 577 V N 1.251 121.185 119.914 0.033 0.000 2.287 577 V HA -0.295 3.823 4.120 -0.002 0.000 0.248 577 V C 2.325 178.439 176.094 0.033 0.000 1.053 577 V CA 1.984 64.309 62.300 0.041 0.000 1.027 577 V CB -0.443 31.352 31.823 -0.047 0.000 0.646 577 V HN 0.324 nan 8.190 nan 0.000 0.447 578 I N 0.183 120.757 120.570 0.007 0.000 2.179 578 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 578 I C 2.295 178.424 176.117 0.020 0.000 1.088 578 I CA 1.996 63.300 61.300 0.007 0.000 1.357 578 I CB -0.519 37.479 38.000 -0.003 0.000 1.051 578 I HN 0.356 nan 8.210 nan 0.000 0.409 579 N N 0.504 119.216 118.700 0.020 0.000 2.120 579 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 579 N C 1.834 177.358 175.510 0.024 0.000 1.024 579 N CA 1.173 54.235 53.050 0.019 0.000 0.852 579 N CB -0.055 38.441 38.487 0.016 0.000 1.003 579 N HN 0.225 nan 8.380 nan 0.000 0.424 580 L N -0.380 120.865 121.223 0.036 0.000 2.131 580 L HA 0.014 4.353 4.340 -0.002 0.000 0.206 580 L C 1.834 178.735 176.870 0.052 0.000 1.087 580 L CA 0.533 55.397 54.840 0.040 0.000 0.767 580 L CB -0.206 41.883 42.059 0.050 0.000 0.917 580 L HN 0.277 nan 8.230 nan 0.000 0.441 581 M N -0.232 119.413 119.600 0.075 0.000 2.394 581 M HA -0.080 4.398 4.480 -0.002 0.000 0.264 581 M C 2.559 178.889 176.300 0.050 0.000 1.073 581 M CA 1.324 56.675 55.300 0.085 0.000 1.111 581 M CB -1.010 31.658 32.600 0.113 0.000 1.401 581 M HN 0.350 nan 8.290 nan 0.000 0.448 582 S N 0.075 115.796 115.700 0.034 0.000 2.474 582 S HA -0.086 4.383 4.470 -0.002 0.000 0.235 582 S C 1.578 176.189 174.600 0.018 0.000 0.997 582 S CA 0.703 58.916 58.200 0.022 0.000 0.949 582 S CB -0.315 62.894 63.200 0.016 0.000 0.766 582 S HN 0.509 nan 8.310 nan 0.000 0.517 583 K N 0.739 121.150 120.400 0.018 0.000 2.444 583 K HA 0.242 4.561 4.320 -0.002 0.000 0.193 583 K C 0.192 176.799 176.600 0.011 0.000 1.024 583 K CA 0.296 56.589 56.287 0.010 0.000 1.077 583 K CB 0.208 32.712 32.500 0.005 0.000 0.833 583 K HN 0.434 nan 8.250 nan 0.000 0.517 584 E N 0.685 120.897 120.200 0.020 0.000 2.355 584 E HA 0.136 4.485 4.350 -0.002 0.000 0.261 584 E C -0.931 175.683 176.600 0.024 0.000 0.943 584 E CA -0.866 55.546 56.400 0.020 0.000 0.806 584 E CB 1.094 30.810 29.700 0.028 0.000 1.286 584 E HN -0.184 nan 8.360 nan 0.000 0.424 585 Q N 0.822 120.635 119.800 0.021 0.000 2.337 585 Q HA 0.284 4.623 4.340 -0.002 0.000 0.255 585 Q C -1.386 174.638 176.000 0.040 0.000 0.997 585 Q CA -0.069 55.749 55.803 0.025 0.000 0.925 585 Q CB 0.267 29.015 28.738 0.017 0.000 1.212 585 Q HN 0.479 nan 8.270 nan 0.000 0.436 586 C N 4.476 123.806 119.300 0.049 0.000 2.608 586 C HA 0.608 5.066 4.460 -0.002 0.000 0.325 586 C C 0.398 175.426 174.990 0.062 0.000 1.147 586 C CA -0.727 58.335 59.018 0.075 0.000 1.359 586 C CB 0.300 28.098 27.740 0.096 0.000 1.912 586 C HN 1.011 nan 8.230 nan 0.000 0.466 587 C N 4.925 124.269 119.300 0.073 0.000 2.638 587 C HA 0.516 4.974 4.460 -0.002 0.000 0.282 587 C C 0.083 175.104 174.990 0.053 0.000 1.473 587 C CA -0.632 58.418 59.018 0.054 0.000 1.781 587 C CB -2.382 25.388 27.740 0.050 0.000 2.780 587 C HN 0.755 nan 8.230 nan 0.000 0.531 588 L N 2.868 124.122 121.223 0.052 0.000 2.397 588 L HA 0.390 4.729 4.340 -0.002 0.000 0.271 588 L C 1.070 177.929 176.870 -0.017 0.000 1.148 588 L CA 0.372 55.226 54.840 0.024 0.000 0.825 588 L CB 1.070 43.126 42.059 -0.005 0.000 1.117 588 L HN 0.590 nan 8.230 nan 0.000 0.456 589 S N 0.468 116.141 115.700 -0.046 0.000 2.669 589 S HA 0.130 4.599 4.470 -0.002 0.000 0.270 589 S C 0.769 175.321 174.600 -0.079 0.000 1.225 589 S CA -0.552 57.612 58.200 -0.059 0.000 0.991 589 S CB 1.613 64.770 63.200 -0.071 0.000 0.987 589 S HN 0.670 nan 8.310 nan 0.000 0.552 590 E N 0.583 120.742 120.200 -0.068 0.000 2.110 590 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 590 E C 1.767 178.311 176.600 -0.093 0.000 0.988 590 E CA 1.736 58.093 56.400 -0.071 0.000 0.804 590 E CB -0.378 29.291 29.700 -0.053 0.000 0.745 590 E HN 0.785 nan 8.360 nan 0.000 0.458 591 E N 0.892 121.029 120.200 -0.105 0.000 2.051 591 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 591 E C 1.817 178.300 176.600 -0.196 0.000 0.991 591 E CA 1.916 58.237 56.400 -0.131 0.000 0.799 591 E CB -0.232 29.390 29.700 -0.131 0.000 0.748 591 E HN 0.451 nan 8.360 nan 0.000 0.449 592 E N -0.218 119.830 120.200 -0.253 0.000 2.118 592 E HA -0.171 4.177 4.350 -0.002 0.000 0.195 592 E C 2.026 178.498 176.600 -0.213 0.000 0.992 592 E CA 1.106 57.280 56.400 -0.377 0.000 0.804 592 E CB -0.131 29.357 29.700 -0.353 0.000 0.741 592 E HN 0.306 nan 8.360 nan 0.000 0.458 593 I N 1.553 122.026 120.570 -0.162 0.000 2.179 593 I HA -0.234 3.934 4.170 -0.002 0.000 0.242 593 I C 2.204 178.254 176.117 -0.112 0.000 1.088 593 I CA 1.373 62.584 61.300 -0.149 0.000 1.357 593 I CB -1.105 36.825 38.000 -0.116 0.000 1.051 593 I HN 0.115 nan 8.210 nan 0.000 0.409 594 E N 0.698 120.839 120.200 -0.099 0.000 2.077 594 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 594 E C 2.154 178.714 176.600 -0.067 0.000 0.989 594 E CA 1.046 57.401 56.400 -0.076 0.000 0.800 594 E CB -0.342 29.315 29.700 -0.071 0.000 0.746 594 E HN 0.595 nan 8.360 nan 0.000 0.452 595 Q N 0.175 119.926 119.800 -0.082 0.000 2.096 595 Q HA -0.117 4.221 4.340 -0.002 0.000 0.204 595 Q C 2.416 178.439 176.000 0.038 0.000 0.982 595 Q CA 1.129 56.909 55.803 -0.037 0.000 0.850 595 Q CB -0.198 28.494 28.738 -0.077 0.000 0.901 595 Q HN 0.305 nan 8.270 nan 0.000 0.422 596 I N -0.127 120.490 120.570 0.079 0.000 2.226 596 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 596 I C 2.165 178.338 176.117 0.093 0.000 1.100 596 I CA 0.856 62.257 61.300 0.169 0.000 1.374 596 I CB -0.248 37.707 38.000 -0.075 0.000 1.057 596 I HN 0.054 nan 8.210 nan 0.000 0.413 597 V N 0.323 120.232 119.914 -0.009 0.000 2.358 597 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 597 V C 2.471 178.537 176.094 -0.046 0.000 1.047 597 V CA 1.787 64.070 62.300 -0.029 0.000 1.035 597 V CB -0.721 31.079 31.823 -0.038 0.000 0.658 597 V HN 0.508 nan 8.190 nan 0.000 0.452 598 Q N 0.112 119.880 119.800 -0.053 0.000 2.079 598 Q HA -0.239 4.099 4.340 -0.002 0.000 0.200 598 Q C 2.199 178.128 176.000 -0.120 0.000 0.974 598 Q CA 1.803 57.565 55.803 -0.069 0.000 0.840 598 Q CB -0.110 28.591 28.738 -0.060 0.000 0.898 598 Q HN 0.710 nan 8.270 nan 0.000 0.430 599 Q N -0.059 119.627 119.800 -0.190 0.000 2.436 599 Q HA -0.031 4.308 4.340 -0.002 0.000 0.209 599 Q C 1.266 176.987 176.000 -0.466 0.000 0.965 599 Q CA 1.050 56.604 55.803 -0.416 0.000 0.910 599 Q CB 0.285 28.524 28.738 -0.833 0.000 0.980 599 Q HN 0.303 nan 8.270 nan 0.000 0.491 600 S N -0.532 114.977 115.700 -0.319 0.000 2.583 600 S HA 0.077 4.545 4.470 -0.002 0.000 0.239 600 S C -0.171 174.274 174.600 -0.259 0.000 0.966 600 S CA -0.623 57.180 58.200 -0.661 0.000 0.973 600 S CB 0.104 62.975 63.200 -0.548 0.000 0.794 600 S HN 0.110 nan 8.310 nan 0.000 0.463 601 D N 2.021 122.375 120.400 -0.076 0.000 2.493 601 D HA 0.378 5.017 4.640 -0.002 0.000 0.240 601 D C 1.119 177.538 176.300 0.200 0.000 1.142 601 D CA 1.325 55.357 54.000 0.053 0.000 0.872 601 D CB 0.366 41.187 40.800 0.035 0.000 1.173 601 D HN 0.512 nan 8.370 nan 0.000 0.467 602 A N 2.563 125.504 122.820 0.202 0.000 3.383 602 A HA -0.246 4.072 4.320 -0.002 0.000 0.264 602 A C 0.473 178.254 177.584 0.328 0.000 1.154 602 A CA 0.465 52.640 52.037 0.229 0.000 1.179 602 A CB -2.470 16.646 19.000 0.194 0.000 1.133 602 A HN 0.429 nan 8.150 nan 0.000 0.933 603 F N 2.163 122.162 119.950 0.081 0.000 2.529 603 F HA 0.438 4.964 4.527 -0.002 0.000 0.365 603 F C 1.562 177.393 175.800 0.051 0.000 1.102 603 F CA -0.006 58.041 58.000 0.079 0.000 1.271 603 F CB 0.631 39.693 39.000 0.104 0.000 1.120 603 F HN 0.556 nan 8.300 nan 0.000 0.579 604 S N 1.532 117.323 115.700 0.152 0.000 2.617 604 S HA 0.361 4.830 4.470 -0.002 0.000 0.259 604 S C 1.407 176.069 174.600 0.103 0.000 1.301 604 S CA -0.342 57.911 58.200 0.088 0.000 0.984 604 S CB 0.981 64.199 63.200 0.031 0.000 0.954 604 S HN 0.788 nan 8.310 nan 0.000 0.572 605 G N 0.277 109.111 108.800 0.057 0.000 2.422 605 G HA2 0.012 3.971 3.960 -0.002 0.000 0.218 605 G HA3 0.012 3.971 3.960 -0.002 0.000 0.218 605 G C 1.533 176.460 174.900 0.045 0.000 1.146 605 G CA 0.736 45.865 45.100 0.049 0.000 0.769 605 G HN 1.101 nan 8.290 nan 0.000 0.547 606 A N 0.912 123.748 122.820 0.026 0.000 1.930 606 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 606 A C 2.074 179.667 177.584 0.015 0.000 1.175 606 A CA 1.947 53.990 52.037 0.011 0.000 0.627 606 A CB -0.263 18.736 19.000 -0.003 0.000 0.815 606 A HN 0.273 nan 8.150 nan 0.000 0.443 607 D N -0.368 120.045 120.400 0.022 0.000 2.117 607 D HA -0.116 4.523 4.640 -0.002 0.000 0.198 607 D C 1.955 178.350 176.300 0.159 0.000 0.982 607 D CA 1.085 55.089 54.000 0.007 0.000 0.828 607 D CB -0.311 40.407 40.800 -0.136 0.000 0.967 607 D HN 0.239 nan 8.370 nan 0.000 0.464 608 M N 0.647 120.380 119.600 0.222 0.000 2.149 608 M HA -0.094 4.384 4.480 -0.002 0.000 0.261 608 M C 2.128 178.494 176.300 0.109 0.000 1.064 608 M CA 1.183 56.604 55.300 0.202 0.000 1.102 608 M CB -1.329 31.361 32.600 0.151 0.000 1.369 608 M HN -0.040 nan 8.290 nan 0.000 0.408 609 T N 0.155 114.749 114.554 0.066 0.000 2.812 609 T HA -0.109 4.239 4.350 -0.002 0.000 0.264 609 T C 1.905 176.607 174.700 0.004 0.000 1.042 609 T CA 0.923 63.041 62.100 0.029 0.000 1.140 609 T CB -0.052 68.823 68.868 0.012 0.000 0.870 609 T HN 0.293 nan 8.240 nan 0.000 0.445 610 Q N 0.664 120.463 119.800 -0.001 0.000 2.119 610 Q HA 0.041 4.380 4.340 -0.002 0.000 0.201 610 Q C 2.391 178.360 176.000 -0.052 0.000 0.972 610 Q CA 0.774 56.560 55.803 -0.029 0.000 0.847 610 Q CB -0.847 27.871 28.738 -0.033 0.000 0.903 610 Q HN 0.383 nan 8.270 nan 0.000 0.433 611 L N 0.350 121.560 121.223 -0.020 0.000 1.990 611 L HA -0.221 4.118 4.340 -0.002 0.000 0.213 611 L C 2.304 179.045 176.870 -0.215 0.000 1.072 611 L CA 1.886 56.669 54.840 -0.096 0.000 0.755 611 L CB -0.814 41.229 42.059 -0.026 0.000 0.889 611 L HN 0.198 nan 8.230 nan 0.000 0.432 612 C N -0.782 118.463 119.300 -0.092 0.000 2.440 612 C HA -0.111 4.348 4.460 -0.002 0.000 0.278 612 C C 2.899 177.775 174.990 -0.190 0.000 1.295 612 C CA 1.004 59.947 59.018 -0.125 0.000 1.738 612 C CB -1.045 26.731 27.740 0.060 0.000 1.987 612 C HN 0.568 nan 8.230 nan 0.000 0.492 613 R N 0.922 121.348 120.500 -0.123 0.000 2.066 613 R HA -0.116 4.222 4.340 -0.002 0.000 0.232 613 R C 2.207 178.420 176.300 -0.146 0.000 1.131 613 R CA 1.361 57.397 56.100 -0.108 0.000 0.955 613 R CB -0.284 29.974 30.300 -0.070 0.000 0.851 613 R HN 0.480 nan 8.270 nan 0.000 0.432 614 E N 0.354 120.455 120.200 -0.165 0.000 2.085 614 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 614 E C 1.863 178.311 176.600 -0.253 0.000 0.994 614 E CA 1.360 57.655 56.400 -0.175 0.000 0.801 614 E CB -0.221 29.385 29.700 -0.156 0.000 0.743 614 E HN 0.462 nan 8.360 nan 0.000 0.453 615 A N 1.389 123.950 122.820 -0.432 0.000 1.940 615 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 615 A C 2.391 179.765 177.584 -0.350 0.000 1.176 615 A CA 2.311 53.990 52.037 -0.597 0.000 0.631 615 A CB -0.632 17.481 19.000 -1.479 0.000 0.814 615 A HN 0.354 nan 8.150 nan 0.000 0.446 616 S N -0.321 115.223 115.700 -0.259 0.000 2.447 616 S HA 0.000 4.469 4.470 -0.002 0.000 0.233 616 S C 1.583 176.123 174.600 -0.100 0.000 1.006 616 S CA 1.301 59.418 58.200 -0.137 0.000 0.957 616 S CB -0.518 62.626 63.200 -0.093 0.000 0.773 616 S HN 0.457 nan 8.310 nan 0.000 0.507 617 L N 0.919 122.077 121.223 -0.109 0.000 2.567 617 L HA 0.301 4.640 4.340 -0.002 0.000 0.225 617 L C 2.695 179.521 176.870 -0.073 0.000 1.119 617 L CA 0.327 55.120 54.840 -0.078 0.000 0.871 617 L CB -0.824 41.192 42.059 -0.071 0.000 1.036 617 L HN 0.471 nan 8.230 nan 0.000 0.459 618 G N 1.757 110.500 108.800 -0.095 0.000 2.491 618 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 618 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 618 G C -0.682 174.190 174.900 -0.046 0.000 1.180 618 G CA 0.771 45.825 45.100 -0.077 0.000 0.774 618 G HN 0.293 nan 8.290 nan 0.000 0.562 619 P HA -0.090 nan 4.420 nan 0.000 0.214 619 P C 1.935 179.224 177.300 -0.019 0.000 1.163 619 P CA 0.925 64.013 63.100 -0.020 0.000 0.889 619 P CB -0.097 31.595 31.700 -0.014 0.000 0.790 620 I N -1.160 119.396 120.570 -0.023 0.000 2.252 620 I HA -0.210 3.958 4.170 -0.002 0.000 0.245 620 I C 2.336 178.441 176.117 -0.020 0.000 1.102 620 I CA 1.415 62.703 61.300 -0.020 0.000 1.385 620 I CB -0.407 37.580 38.000 -0.021 0.000 1.064 620 I HN -0.168 nan 8.210 nan 0.000 0.414 621 R N 0.404 120.888 120.500 -0.026 0.000 2.285 621 R HA -0.066 4.273 4.340 -0.002 0.000 0.213 621 R C 2.114 178.403 176.300 -0.019 0.000 1.068 621 R CA 1.270 57.356 56.100 -0.024 0.000 1.004 621 R CB -0.166 30.115 30.300 -0.031 0.000 0.873 621 R HN 0.437 nan 8.270 nan 0.000 0.467 622 S N -0.476 115.214 115.700 -0.017 0.000 2.535 622 S HA 0.151 4.619 4.470 -0.002 0.000 0.214 622 S C 0.637 175.233 174.600 -0.007 0.000 0.980 622 S CA -0.411 57.782 58.200 -0.011 0.000 0.907 622 S CB 0.162 63.356 63.200 -0.010 0.000 0.790 622 S HN 0.051 nan 8.310 nan 0.000 0.510 623 L N 2.693 123.912 121.223 -0.007 0.000 2.416 623 L HA 0.318 4.657 4.340 -0.002 0.000 0.272 623 L C 0.254 177.122 176.870 -0.004 0.000 1.161 623 L CA -0.328 54.510 54.840 -0.005 0.000 0.845 623 L CB 0.474 42.530 42.059 -0.005 0.000 1.119 623 L HN 0.223 nan 8.230 nan 0.000 0.464 624 Q N 1.153 120.952 119.800 -0.002 0.000 2.214 624 Q HA 0.182 4.521 4.340 -0.002 0.000 0.251 624 Q C 0.056 176.054 176.000 -0.002 0.000 0.936 624 Q CA -0.507 55.294 55.803 -0.002 0.000 0.894 624 Q CB 1.403 30.140 28.738 -0.001 0.000 1.252 624 Q HN 0.569 nan 8.270 nan 0.000 0.448 625 T N 1.317 115.869 114.554 -0.003 0.000 2.718 625 T HA 0.206 4.555 4.350 -0.002 0.000 0.265 625 T C 0.121 174.820 174.700 -0.002 0.000 1.014 625 T CA 0.985 63.083 62.100 -0.002 0.000 1.172 625 T CB -0.523 68.344 68.868 -0.002 0.000 1.007 625 T HN 0.816 nan 8.240 nan 0.000 0.500 630 T N -0.449 114.104 114.554 -0.002 0.000 3.056 630 T HA 0.326 4.675 4.350 -0.002 0.000 0.241 630 T C 0.974 175.673 174.700 -0.002 0.000 1.006 630 T CA 0.621 62.720 62.100 -0.001 0.000 1.115 630 T CB -0.294 68.573 68.868 -0.001 0.000 0.939 630 T HN 0.700 nan 8.240 nan 0.000 0.462 631 I N 4.190 124.759 120.570 -0.002 0.000 2.618 631 I HA 0.231 4.400 4.170 -0.002 0.000 0.284 631 I C 0.424 176.539 176.117 -0.003 0.000 1.146 631 I CA -0.036 61.263 61.300 -0.002 0.000 1.425 631 I CB 0.858 38.858 38.000 -0.001 0.000 1.383 631 I HN 0.510 nan 8.210 nan 0.000 0.562 632 T N 4.182 118.734 114.554 -0.002 0.000 2.927 632 T HA 0.433 4.782 4.350 -0.002 0.000 0.281 632 T C -1.799 172.899 174.700 -0.003 0.000 0.998 632 T CA -1.696 60.402 62.100 -0.003 0.000 1.019 632 T CB 1.395 70.262 68.868 -0.003 0.000 1.061 632 T HN 0.346 nan 8.240 nan 0.000 0.518 633 P HA -0.126 nan 4.420 nan 0.000 0.216 633 P C 0.961 178.259 177.300 -0.003 0.000 1.157 633 P CA 1.175 64.272 63.100 -0.005 0.000 0.880 633 P CB -0.072 31.625 31.700 -0.006 0.000 0.791 634 D N -1.118 119.280 120.400 -0.002 0.000 2.309 634 D HA -0.136 4.503 4.640 -0.002 0.000 0.212 634 D C 1.749 178.049 176.300 0.001 0.000 0.968 634 D CA 0.914 54.913 54.000 -0.001 0.000 0.882 634 D CB -0.399 40.401 40.800 -0.001 0.000 0.918 634 D HN 0.415 nan 8.370 nan 0.000 0.503 635 Q N -0.127 119.673 119.800 0.000 0.000 2.392 635 Q HA 0.099 4.437 4.340 -0.002 0.000 0.203 635 Q C 0.329 176.330 176.000 0.002 0.000 0.917 635 Q CA -0.038 55.766 55.803 0.002 0.000 0.939 635 Q CB 1.092 29.830 28.738 0.001 0.000 1.063 635 Q HN 0.074 nan 8.270 nan 0.000 0.516 636 V N 3.130 123.045 119.914 0.001 0.000 2.715 636 V HA 0.004 4.122 4.120 -0.002 0.000 0.299 636 V C 0.696 176.793 176.094 0.005 0.000 1.054 636 V CA -0.255 62.046 62.300 0.001 0.000 1.077 636 V CB 0.620 32.441 31.823 -0.002 0.000 0.972 636 V HN 0.383 nan 8.190 nan 0.000 0.484 637 R N 5.174 125.678 120.500 0.007 0.000 2.784 637 R HA 0.281 4.619 4.340 -0.002 0.000 0.266 637 R C -2.507 173.802 176.300 0.016 0.000 1.044 637 R CA -1.135 54.973 56.100 0.013 0.000 1.151 637 R CB -0.474 29.836 30.300 0.016 0.000 1.037 637 R HN 0.424 nan 8.270 nan 0.000 0.478 638 P HA 0.081 nan 4.420 nan 0.000 0.272 638 P C -0.171 177.154 177.300 0.042 0.000 1.240 638 P CA -0.347 62.772 63.100 0.031 0.000 0.791 638 P CB 0.391 32.113 31.700 0.037 0.000 0.978 639 I N 0.209 120.810 120.570 0.052 0.000 2.648 639 I HA 0.264 4.433 4.170 -0.002 0.000 0.284 639 I C 0.880 177.075 176.117 0.129 0.000 1.153 639 I CA 0.450 61.793 61.300 0.072 0.000 1.426 639 I CB 0.031 38.079 38.000 0.080 0.000 1.381 639 I HN 0.366 nan 8.210 nan 0.000 0.571 640 A N 4.860 127.772 122.820 0.152 0.000 2.486 640 A HA 0.362 4.681 4.320 -0.002 0.000 0.289 640 A C 0.103 177.868 177.584 0.301 0.000 1.176 640 A CA -0.596 51.557 52.037 0.194 0.000 0.757 640 A CB 0.378 19.459 19.000 0.134 0.000 1.337 640 A HN 0.687 nan 8.150 nan 0.000 0.423 641 Y N 0.573 120.968 120.300 0.158 0.000 2.193 641 Y HA -0.228 4.321 4.550 -0.002 0.000 0.285 641 Y C 1.775 177.799 175.900 0.206 0.000 1.166 641 Y CA 2.585 60.793 58.100 0.181 0.000 1.181 641 Y CB -0.172 38.343 38.460 0.091 0.000 0.976 641 Y HN 0.578 nan 8.280 nan 0.000 0.520 642 I N 0.607 121.220 120.570 0.071 0.000 2.361 642 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 642 I C 1.835 177.934 176.117 -0.029 0.000 1.133 642 I CA 1.762 63.041 61.300 -0.035 0.000 1.413 642 I CB -0.662 37.349 38.000 0.019 0.000 1.073 642 I HN 0.225 nan 8.210 nan 0.000 0.424 643 D N -0.202 120.207 120.400 0.015 0.000 2.178 643 D HA -0.174 4.465 4.640 -0.002 0.000 0.202 643 D C 2.109 178.319 176.300 -0.150 0.000 0.974 643 D CA 1.401 55.359 54.000 -0.070 0.000 0.841 643 D CB -0.257 40.489 40.800 -0.090 0.000 0.953 643 D HN 0.377 nan 8.370 nan 0.000 0.478 644 F N 1.562 121.459 119.950 -0.088 0.000 2.206 644 F HA -0.068 4.458 4.527 -0.001 0.000 0.298 644 F C 2.503 178.274 175.800 -0.048 0.000 1.090 644 F CA 0.688 58.618 58.000 -0.116 0.000 1.323 644 F CB 0.035 39.011 39.000 -0.041 0.000 1.028 644 F HN -0.205 nan 8.300 nan 0.000 0.492 645 E N 0.287 120.513 120.200 0.043 0.000 2.077 645 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 645 E C 1.875 178.535 176.600 0.100 0.000 0.989 645 E CA 0.929 57.365 56.400 0.060 0.000 0.800 645 E CB -0.607 28.979 29.700 -0.191 0.000 0.746 645 E HN 0.378 nan 8.360 nan 0.000 0.452 646 N N 0.982 119.691 118.700 0.015 0.000 2.084 646 N HA -0.108 4.631 4.740 -0.002 0.000 0.190 646 N C 1.769 177.280 175.510 0.002 0.000 1.030 646 N CA 1.461 54.514 53.050 0.004 0.000 0.849 646 N CB -0.437 38.032 38.487 -0.030 0.000 1.012 646 N HN 0.150 nan 8.380 nan 0.000 0.423 647 A N 0.433 123.214 122.820 -0.066 0.000 1.940 647 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 647 A C 2.108 179.673 177.584 -0.032 0.000 1.176 647 A CA 1.008 52.970 52.037 -0.124 0.000 0.631 647 A CB -1.055 17.753 19.000 -0.319 0.000 0.814 647 A HN 0.251 nan 8.150 nan 0.000 0.446 648 F N -0.222 119.772 119.950 0.075 0.000 2.161 648 F HA -0.212 4.314 4.527 -0.003 0.000 0.300 648 F C 2.616 178.483 175.800 0.111 0.000 1.089 648 F CA 1.691 59.778 58.000 0.145 0.000 1.282 648 F CB -0.117 38.949 39.000 0.109 0.000 1.010 648 F HN 0.134 nan 8.300 nan 0.000 0.485 649 R N -0.760 119.878 120.500 0.229 0.000 2.189 649 R HA -0.082 4.257 4.340 -0.002 0.000 0.223 649 R C 1.880 178.231 176.300 0.086 0.000 1.092 649 R CA 1.563 57.744 56.100 0.135 0.000 0.989 649 R CB -0.542 29.809 30.300 0.084 0.000 0.876 649 R HN 0.240 nan 8.270 nan 0.000 0.457 650 T N -0.141 114.451 114.554 0.064 0.000 2.894 650 T HA -0.005 4.344 4.350 -0.002 0.000 0.258 650 T C 1.907 176.617 174.700 0.017 0.000 1.043 650 T CA 0.789 62.903 62.100 0.023 0.000 1.141 650 T CB 0.140 69.001 68.868 -0.011 0.000 0.873 650 T HN -0.028 nan 8.240 nan 0.000 0.449 651 V N 1.203 121.140 119.914 0.038 0.000 2.379 651 V HA 0.040 4.158 4.120 -0.002 0.000 0.243 651 V C 2.575 178.632 176.094 -0.061 0.000 1.035 651 V CA 1.094 63.384 62.300 -0.017 0.000 1.035 651 V CB -0.529 31.304 31.823 0.017 0.000 0.673 651 V HN 0.273 nan 8.190 nan 0.000 0.457 652 R N 0.676 121.239 120.500 0.105 0.000 2.103 652 R HA -0.180 4.158 4.340 -0.002 0.000 0.242 652 R C -0.300 176.002 176.300 0.004 0.000 1.142 652 R CA 2.118 58.274 56.100 0.093 0.000 0.960 652 R CB -1.297 29.186 30.300 0.305 0.000 0.858 652 R HN 0.442 nan 8.270 nan 0.000 0.439 653 P HA -0.078 nan 4.420 nan 0.000 0.225 653 P C 0.655 177.938 177.300 -0.029 0.000 1.148 653 P CA 1.395 64.496 63.100 0.001 0.000 0.779 653 P CB 0.095 31.800 31.700 0.010 0.000 0.780 654 S N -2.536 113.126 115.700 -0.063 0.000 2.540 654 S HA 0.125 4.594 4.470 -0.002 0.000 0.218 654 S C 0.493 175.023 174.600 -0.117 0.000 0.977 654 S CA -0.351 57.803 58.200 -0.076 0.000 0.918 654 S CB -0.634 62.523 63.200 -0.072 0.000 0.806 654 S HN -0.172 nan 8.310 nan 0.000 0.496 655 V N 3.600 123.417 119.914 -0.162 0.000 2.408 655 V HA 0.344 4.462 4.120 -0.002 0.000 0.267 655 V C 0.177 176.227 176.094 -0.072 0.000 1.047 655 V CA -0.503 61.679 62.300 -0.197 0.000 0.937 655 V CB 0.669 32.258 31.823 -0.391 0.000 0.999 655 V HN 0.488 nan 8.190 nan 0.000 0.472 656 S N 7.523 123.200 115.700 -0.038 0.000 2.548 656 S HA 0.330 4.799 4.470 -0.002 0.000 0.277 656 S C -1.432 173.190 174.600 0.036 0.000 1.315 656 S CA -0.851 57.354 58.200 0.008 0.000 1.050 656 S CB 0.872 64.085 63.200 0.022 0.000 0.918 656 S HN 0.736 nan 8.310 nan 0.000 0.497 657 P HA 0.187 nan 4.420 nan 0.000 0.256 657 P C 0.238 177.579 177.300 0.069 0.000 1.384 657 P CA 0.083 63.218 63.100 0.058 0.000 0.879 657 P CB 0.041 31.770 31.700 0.047 0.000 1.403 658 K N -1.636 118.813 120.400 0.082 0.000 2.849 658 K HA 0.074 4.393 4.320 -0.002 0.000 0.277 658 K C 0.035 176.699 176.600 0.107 0.000 2.406 658 K CA -0.373 55.965 56.287 0.084 0.000 1.295 658 K CB -0.731 31.802 32.500 0.055 0.000 2.726 658 K HN -0.412 nan 8.250 nan 0.000 0.388 659 D N 1.706 122.152 120.400 0.077 0.000 2.773 659 D HA 0.009 4.648 4.640 -0.002 0.000 0.225 659 D C 0.500 176.838 176.300 0.062 0.000 1.065 659 D CA 0.091 54.108 54.000 0.029 0.000 1.308 659 D CB -0.081 40.681 40.800 -0.063 0.000 1.144 659 D HN 0.310 nan 8.370 nan 0.000 0.462 660 L N 0.785 122.121 121.223 0.188 0.000 2.362 660 L HA -0.040 4.299 4.340 -0.002 0.000 0.219 660 L C 2.155 179.134 176.870 0.181 0.000 1.134 660 L CA 0.957 55.982 54.840 0.309 0.000 0.807 660 L CB -0.602 41.621 42.059 0.272 0.000 0.927 660 L HN 0.303 nan 8.230 nan 0.000 0.447 661 E N -0.098 120.148 120.200 0.075 0.000 2.031 661 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 661 E C 2.291 178.890 176.600 -0.001 0.000 0.994 661 E CA 1.267 57.691 56.400 0.039 0.000 0.800 661 E CB -0.193 29.515 29.700 0.014 0.000 0.752 661 E HN 0.408 nan 8.360 nan 0.000 0.447 662 L N 0.075 121.240 121.223 -0.096 0.000 2.013 662 L HA -0.270 4.068 4.340 -0.002 0.000 0.212 662 L C 2.139 178.938 176.870 -0.118 0.000 1.073 662 L CA 1.613 56.356 54.840 -0.162 0.000 0.753 662 L CB -0.302 41.559 42.059 -0.331 0.000 0.890 662 L HN 0.272 nan 8.230 nan 0.000 0.432 663 Y N -0.001 120.306 120.300 0.011 0.000 2.163 663 Y HA -0.249 4.300 4.550 -0.003 0.000 0.288 663 Y C 2.595 178.385 175.900 -0.183 0.000 1.136 663 Y CA 1.524 59.572 58.100 -0.086 0.000 1.147 663 Y CB -0.249 38.079 38.460 -0.219 0.000 0.987 663 Y HN 0.245 nan 8.280 nan 0.000 0.509 664 E N 0.097 120.311 120.200 0.024 0.000 2.077 664 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 664 E C 1.874 178.519 176.600 0.075 0.000 0.989 664 E CA 1.105 57.533 56.400 0.047 0.000 0.800 664 E CB -0.110 29.661 29.700 0.117 0.000 0.746 664 E HN 0.410 nan 8.360 nan 0.000 0.452 665 N N 0.105 118.847 118.700 0.070 0.000 2.036 665 N HA -0.206 4.533 4.740 -0.002 0.000 0.195 665 N C 1.354 176.900 175.510 0.060 0.000 1.037 665 N CA 1.097 54.175 53.050 0.046 0.000 0.855 665 N CB -0.611 37.902 38.487 0.043 0.000 1.033 665 N HN 0.275 nan 8.380 nan 0.000 0.423 666 W N 1.964 123.237 121.300 -0.046 0.000 2.358 666 W HA -0.124 4.535 4.660 -0.003 0.000 0.303 666 W C 2.345 178.863 176.519 -0.002 0.000 1.208 666 W CA 1.473 58.794 57.345 -0.039 0.000 1.274 666 W CB -0.571 28.819 29.460 -0.117 0.000 1.138 666 W HN 0.138 nan 8.180 nan 0.000 0.515 667 N N 0.409 119.334 118.700 0.374 0.000 2.069 667 N HA -0.215 4.523 4.740 -0.002 0.000 0.191 667 N C 1.639 177.234 175.510 0.142 0.000 1.031 667 N CA 2.119 55.427 53.050 0.429 0.000 0.852 667 N CB -0.363 38.365 38.487 0.401 0.000 1.018 667 N HN 0.074 nan 8.380 nan 0.000 0.423 668 K N -1.046 119.377 120.400 0.038 0.000 2.147 668 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 668 K C 1.738 178.223 176.600 -0.192 0.000 1.049 668 K CA 1.632 57.886 56.287 -0.054 0.000 0.936 668 K CB -0.123 32.345 32.500 -0.054 0.000 0.722 668 K HN 0.308 nan 8.250 nan 0.000 0.446 669 T N -0.186 114.148 114.554 -0.367 0.000 2.770 669 T HA -0.010 4.339 4.350 -0.002 0.000 0.258 669 T C 1.309 175.450 174.700 -0.931 0.000 1.039 669 T CA 1.083 62.716 62.100 -0.778 0.000 1.143 669 T CB -0.052 68.111 68.868 -1.176 0.000 0.866 669 T HN 0.149 nan 8.240 nan 0.000 0.428 670 F N 0.395 120.061 119.950 -0.473 0.000 2.767 670 F HA 0.433 4.959 4.527 -0.002 0.000 0.323 670 F C 1.507 177.183 175.800 -0.207 0.000 1.091 670 F CA -0.946 56.739 58.000 -0.525 0.000 1.192 670 F CB 0.518 38.788 39.000 -1.216 0.000 1.056 670 F HN 0.132 nan 8.300 nan 0.000 0.571 671 G N 0.018 108.904 108.800 0.142 0.000 2.528 671 G HA2 0.339 4.298 3.960 -0.002 0.000 0.289 671 G HA3 0.339 4.298 3.960 -0.002 0.000 0.289 671 G C -0.150 174.915 174.900 0.274 0.000 1.192 671 G CA -0.362 44.969 45.100 0.384 0.000 0.921 671 G HN 0.104 nan 8.290 nan 0.000 0.512 672 C N 0.000 119.502 119.300 0.337 0.000 2.653 672 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 672 C CA 0.000 59.213 59.018 0.325 0.000 1.963 672 C CB 0.000 28.013 27.740 0.455 0.000 2.134 672 C HN 0.000 nan 8.230 nan 0.000 0.568