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 3fg1_1_C DATA FIRST_RESID 372 DATA SEQUENCE HHAIYNVEVE TGDREHAGTD ATITIRITGA KGRTDYLKLD KGSXXXFEAG DATA SEQUENCE SKEQYTVQGF DVGDIQLIEL HSDGGGYWSG DPDWFVNRVI IISSTQDRVY DATA SEQUENCE SFPCFRWVIK DMVLFPGEAT LPFNEVPAIV SEQRQKELEQ RKLTYQWDYV DATA SEQUENCE SDDMPGNIKA KTHDDLPRDV QFTDEKSRSY QESRKAALVN LGIGSLFTMF DATA SEQUENCE ENWDSYDDYH ILYRNWILGG TPNMADRWHE DRWFGYQFLN GANPVILTRC DATA SEQUENCE DALPSNFPVT NEHVNASLDR GKNLDEEIKD GHIYIVDFKV LVGAKSYGGP DATA SEQUENCE VLEDIGYKXX XXXXXXXADI RYCAAPLALF YVNKLGHLMP IAIQINQEPG DATA SEQUENCE PENPIWTPHE ENEHDWMMAK FWLGVAESNF HQLNTHLLRT HLTTESFALS DATA SEQUENCE TWRNLASAHP IFKLLQPHIY GVLAIDTIGR KELIGSGGIV DQSLSLGGGG DATA SEQUENCE HVTFMEKCFK EVNLQDYHLP NALKKRGVDD PSKLPGFYYR DDGLALWEAI DATA SEQUENCE ETFIGEIIAI FYKNDDDVKR DNEIQSWIYD VHKNGWRVNP GHQDHGVPAS DATA SEQUENCE FESREQLKEV LTSLVFTFSC QHAAVNFSQK DHYGFTPNAP AILRHPPPKK DATA SEQUENCE KGEATLQSIL STLPSKSQAA KAIATVYILT KFSEDERYLG NYSATAWEDK DATA SEQUENCE DALDAINRFQ DKLEDISKKI KQRNENLEVP YIYLLPERIP NGTAI 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 372 H HA 0.000 nan 4.556 nan 0.000 0.296 372 H C 0.000 175.010 175.328 -0.531 0.000 0.993 372 H CA 0.000 55.789 56.048 -0.432 0.000 1.023 372 H CB 0.000 29.527 29.762 -0.392 0.000 1.292 373 H N 1.472 120.186 119.070 -0.594 0.000 2.502 373 H HA 0.838 5.393 4.556 -0.002 0.000 0.338 373 H C -0.183 174.960 175.328 -0.309 0.000 1.155 373 H CA 0.356 56.163 56.048 -0.401 0.000 1.237 373 H CB 2.207 31.748 29.762 -0.369 0.000 1.534 373 H HN 0.524 nan 8.280 nan 0.000 0.523 374 A N 2.692 125.425 122.820 -0.145 0.000 2.423 374 A HA 0.574 4.893 4.320 -0.002 0.000 0.304 374 A C -0.930 176.372 177.584 -0.470 0.000 1.104 374 A CA -0.647 51.160 52.037 -0.382 0.000 0.757 374 A CB 1.318 19.946 19.000 -0.621 0.000 1.313 374 A HN 0.465 nan 8.150 nan 0.000 0.423 375 I N 1.232 121.536 120.570 -0.442 0.000 2.354 375 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 375 I C -1.285 174.603 176.117 -0.380 0.000 0.989 375 I CA -0.236 60.881 61.300 -0.305 0.000 1.188 375 I CB 0.573 38.489 38.000 -0.140 0.000 1.342 375 I HN 0.582 nan 8.210 nan 0.000 0.457 376 Y N 4.621 124.941 120.300 0.033 0.000 2.328 376 Y HA 0.346 4.895 4.550 -0.002 0.000 0.337 376 Y C 0.557 176.502 175.900 0.075 0.000 0.966 376 Y CA -0.769 57.364 58.100 0.055 0.000 1.136 376 Y CB 1.118 39.602 38.460 0.041 0.000 1.170 376 Y HN 0.429 nan 8.280 nan 0.000 0.470 377 N N 3.308 122.138 118.700 0.217 0.000 2.414 377 N HA 0.296 5.034 4.740 -0.002 0.000 0.256 377 N C -1.147 174.495 175.510 0.220 0.000 1.029 377 N CA -0.175 52.986 53.050 0.184 0.000 0.948 377 N CB 1.952 40.515 38.487 0.127 0.000 1.102 377 N HN 0.275 nan 8.380 nan 0.000 0.496 378 V N 1.822 121.878 119.914 0.238 0.000 2.448 378 V HA 0.294 4.413 4.120 -0.002 0.000 0.295 378 V C 0.213 176.483 176.094 0.292 0.000 1.025 378 V CA -0.744 61.706 62.300 0.250 0.000 0.859 378 V CB 1.929 33.895 31.823 0.237 0.000 0.988 378 V HN 0.586 nan 8.190 nan 0.000 0.431 379 E N 3.736 124.082 120.200 0.243 0.000 2.176 379 E HA 0.645 4.994 4.350 -0.002 0.000 0.267 379 E C -1.729 175.014 176.600 0.239 0.000 0.893 379 E CA -0.480 56.061 56.400 0.235 0.000 0.761 379 E CB 2.110 31.905 29.700 0.159 0.000 1.133 379 E HN 0.495 nan 8.360 nan 0.000 0.409 380 V N 4.379 124.486 119.914 0.321 0.000 2.495 380 V HA 0.292 4.411 4.120 -0.002 0.000 0.298 380 V C -0.495 175.726 176.094 0.212 0.000 1.031 380 V CA -0.778 61.671 62.300 0.249 0.000 0.871 380 V CB 1.644 33.693 31.823 0.376 0.000 0.988 380 V HN 0.691 nan 8.190 nan 0.000 0.432 381 E N 2.606 122.837 120.200 0.053 0.000 2.092 381 E HA 0.416 4.764 4.350 -0.002 0.000 0.271 381 E C -0.687 175.874 176.600 -0.066 0.000 0.919 381 E CA -0.456 55.962 56.400 0.030 0.000 0.760 381 E CB 1.691 31.388 29.700 -0.006 0.000 1.106 381 E HN 0.598 nan 8.360 nan 0.000 0.408 382 T N 1.885 116.474 114.554 0.057 0.000 2.845 382 T HA 0.317 4.666 4.350 -0.002 0.000 0.288 382 T C 0.568 175.295 174.700 0.045 0.000 0.980 382 T CA -0.625 61.494 62.100 0.032 0.000 1.071 382 T CB 1.319 70.379 68.868 0.320 0.000 0.941 382 T HN 0.558 nan 8.240 nan 0.000 0.487 383 G N 1.495 110.328 108.800 0.056 0.000 2.614 383 G HA2 0.111 4.070 3.960 -0.002 0.000 0.239 383 G HA3 0.111 4.070 3.960 -0.002 0.000 0.239 383 G C 0.148 175.090 174.900 0.070 0.000 1.240 383 G CA -0.512 44.665 45.100 0.128 0.000 0.842 383 G HN 0.750 nan 8.290 nan 0.000 0.584 384 D N -1.000 119.424 120.400 0.039 0.000 2.355 384 D HA 0.026 4.665 4.640 -0.002 0.000 0.218 384 D C 1.532 177.838 176.300 0.009 0.000 1.004 384 D CA 0.111 54.132 54.000 0.036 0.000 0.880 384 D CB 0.185 41.006 40.800 0.035 0.000 0.911 384 D HN 0.567 nan 8.370 nan 0.000 0.528 385 R N 1.204 121.672 120.500 -0.053 0.000 2.738 385 R HA 0.135 4.474 4.340 -0.002 0.000 0.268 385 R C 0.273 176.612 176.300 0.065 0.000 1.062 385 R CA -0.418 55.657 56.100 -0.041 0.000 1.158 385 R CB 0.571 30.775 30.300 -0.160 0.000 1.046 385 R HN -0.003 nan 8.270 nan 0.000 0.493 386 E N 1.261 121.518 120.200 0.096 0.000 2.529 386 E HA -0.178 4.171 4.350 -0.002 0.000 0.259 386 E C -0.397 176.371 176.600 0.280 0.000 0.966 386 E CA 0.313 56.775 56.400 0.102 0.000 0.937 386 E CB 0.182 29.938 29.700 0.094 0.000 0.923 386 E HN 0.775 nan 8.360 nan 0.000 0.468 387 H N 0.730 119.943 119.070 0.239 0.000 3.211 387 H HA -0.255 4.300 4.556 -0.002 0.000 0.240 387 H C 0.984 176.608 175.328 0.494 0.000 1.148 387 H CA 0.777 57.013 56.048 0.313 0.000 1.160 387 H CB -1.679 28.243 29.762 0.266 0.000 1.232 387 H HN 0.581 nan 8.280 nan 0.000 0.321 388 A N 0.736 123.831 122.820 0.458 0.000 2.019 388 A HA 0.090 4.409 4.320 -0.002 0.000 0.219 388 A C 1.977 179.830 177.584 0.448 0.000 1.164 388 A CA 1.410 53.642 52.037 0.325 0.000 0.644 388 A CB -0.368 18.711 19.000 0.133 0.000 0.805 388 A HN 0.499 nan 8.150 nan 0.000 0.449 389 G N -1.992 107.039 108.800 0.386 0.000 2.616 389 G HA2 0.452 4.411 3.960 -0.002 0.000 0.268 389 G HA3 0.452 4.411 3.960 -0.002 0.000 0.268 389 G C -0.299 174.777 174.900 0.293 0.000 1.213 389 G CA 0.588 45.902 45.100 0.357 0.000 0.926 389 G HN 0.376 nan 8.290 nan 0.000 0.523 390 T N -1.695 112.920 114.554 0.103 0.000 2.894 390 T HA 0.386 4.735 4.350 -0.002 0.000 0.309 390 T C -0.644 174.054 174.700 -0.004 0.000 1.208 390 T CA -0.224 61.876 62.100 -0.001 0.000 1.016 390 T CB 1.834 70.556 68.868 -0.243 0.000 1.192 390 T HN 0.573 nan 8.240 nan 0.000 0.491 391 D N 1.806 122.217 120.400 0.020 0.000 2.462 391 D HA 0.343 4.982 4.640 -0.002 0.000 0.221 391 D C 0.735 177.033 176.300 -0.003 0.000 1.173 391 D CA -0.286 53.725 54.000 0.020 0.000 0.831 391 D CB -0.020 40.811 40.800 0.052 0.000 1.001 391 D HN 0.635 nan 8.370 nan 0.000 0.499 392 A N 0.221 123.013 122.820 -0.047 0.000 2.406 392 A HA 0.417 4.736 4.320 -0.002 0.000 0.243 392 A C 0.526 178.068 177.584 -0.069 0.000 1.082 392 A CA -0.052 51.950 52.037 -0.059 0.000 0.786 392 A CB 0.017 18.965 19.000 -0.085 0.000 1.029 392 A HN 0.178 nan 8.150 nan 0.000 0.495 393 T N 2.940 117.470 114.554 -0.040 0.000 2.779 393 T HA 0.395 4.744 4.350 -0.002 0.000 0.296 393 T C 0.052 174.727 174.700 -0.042 0.000 0.938 393 T CA 0.269 62.355 62.100 -0.024 0.000 1.119 393 T CB -0.164 68.707 68.868 0.005 0.000 0.891 393 T HN 0.339 nan 8.240 nan 0.000 0.526 394 I N 4.212 124.757 120.570 -0.042 0.000 2.441 394 I HA 0.438 4.607 4.170 -0.002 0.000 0.295 394 I C 0.812 176.949 176.117 0.034 0.000 0.994 394 I CA -0.705 60.566 61.300 -0.048 0.000 1.144 394 I CB 1.622 39.504 38.000 -0.196 0.000 1.314 394 I HN 0.686 nan 8.210 nan 0.000 0.445 395 T N 4.043 118.666 114.554 0.115 0.000 2.916 395 T HA 0.769 5.118 4.350 -0.002 0.000 0.292 395 T C -0.500 174.335 174.700 0.226 0.000 1.055 395 T CA -0.747 61.455 62.100 0.168 0.000 1.009 395 T CB 2.634 71.645 68.868 0.237 0.000 1.118 395 T HN 0.467 nan 8.240 nan 0.000 0.497 396 I N 0.664 121.310 120.570 0.127 0.000 2.569 396 I HA 0.661 4.830 4.170 -0.002 0.000 0.296 396 I C -0.625 175.350 176.117 -0.237 0.000 1.028 396 I CA -1.301 59.994 61.300 -0.009 0.000 1.082 396 I CB 1.902 39.848 38.000 -0.089 0.000 1.264 396 I HN 0.776 nan 8.210 nan 0.000 0.429 397 R N 7.615 127.816 120.500 -0.497 0.000 2.494 397 R HA 0.659 4.998 4.340 -0.002 0.000 0.305 397 R C -1.734 174.261 176.300 -0.508 0.000 0.959 397 R CA -0.552 55.123 56.100 -0.710 0.000 0.864 397 R CB 1.389 30.927 30.300 -1.270 0.000 1.159 397 R HN 0.631 nan 8.270 nan 0.000 0.446 398 I N 3.258 123.547 120.570 -0.469 0.000 2.378 398 I HA 0.292 4.461 4.170 -0.002 0.000 0.291 398 I C -0.389 175.531 176.117 -0.328 0.000 0.992 398 I CA -0.658 60.366 61.300 -0.461 0.000 1.154 398 I CB 2.308 39.920 38.000 -0.647 0.000 1.315 398 I HN 0.585 nan 8.210 nan 0.000 0.448 399 T N 4.407 118.797 114.554 -0.273 0.000 2.807 399 T HA 0.716 5.065 4.350 -0.002 0.000 0.279 399 T C 0.130 174.763 174.700 -0.112 0.000 0.993 399 T CA -0.572 61.426 62.100 -0.170 0.000 0.970 399 T CB 1.866 70.632 68.868 -0.170 0.000 0.950 399 T HN 0.885 nan 8.240 nan 0.000 0.441 400 G N 0.357 109.131 108.800 -0.044 0.000 2.870 400 G HA2 0.614 4.573 3.960 -0.002 0.000 0.299 400 G HA3 0.614 4.573 3.960 -0.002 0.000 0.299 400 G C 0.806 175.725 174.900 0.031 0.000 1.324 400 G CA -0.099 44.996 45.100 -0.008 0.000 0.808 400 G HN 0.678 nan 8.290 nan 0.000 0.535 401 A N -0.642 122.207 122.820 0.048 0.000 2.019 401 A HA 0.059 4.378 4.320 -0.002 0.000 0.219 401 A C 1.881 179.507 177.584 0.069 0.000 1.164 401 A CA 1.895 53.964 52.037 0.054 0.000 0.644 401 A CB -0.265 18.770 19.000 0.058 0.000 0.805 401 A HN 0.453 nan 8.150 nan 0.000 0.449 402 K N -1.491 118.970 120.400 0.101 0.000 2.358 402 K HA 0.398 4.717 4.320 -0.002 0.000 0.197 402 K C 0.607 177.346 176.600 0.231 0.000 1.025 402 K CA 0.412 56.790 56.287 0.152 0.000 1.104 402 K CB 0.568 33.158 32.500 0.151 0.000 0.855 402 K HN 0.564 nan 8.250 nan 0.000 0.531 403 G N 0.817 109.711 108.800 0.155 0.000 2.302 403 G HA2 0.035 3.994 3.960 -0.002 0.000 0.264 403 G HA3 0.035 3.994 3.960 -0.002 0.000 0.264 403 G C -1.745 173.181 174.900 0.042 0.000 1.335 403 G CA -1.156 43.993 45.100 0.082 0.000 0.982 403 G HN 0.066 nan 8.290 nan 0.000 0.473 404 R N 0.075 120.551 120.500 -0.040 0.000 2.686 404 R HA 0.655 4.994 4.340 -0.002 0.000 0.283 404 R C 0.283 176.535 176.300 -0.080 0.000 0.978 404 R CA -0.277 55.773 56.100 -0.084 0.000 0.897 404 R CB 1.910 32.125 30.300 -0.142 0.000 1.192 404 R HN 0.937 nan 8.270 nan 0.000 0.457 405 T N -1.190 113.317 114.554 -0.078 0.000 2.748 405 T HA 0.087 4.436 4.350 -0.002 0.000 0.304 405 T C 0.351 174.973 174.700 -0.130 0.000 1.041 405 T CA -0.662 61.417 62.100 -0.037 0.000 1.033 405 T CB 0.551 69.369 68.868 -0.084 0.000 0.995 405 T HN 0.316 nan 8.240 nan 0.000 0.536 406 D N -0.132 120.234 120.400 -0.056 0.000 2.369 406 D HA 0.138 4.777 4.640 -0.002 0.000 0.241 406 D C -0.348 175.886 176.300 -0.109 0.000 1.271 406 D CA 0.026 53.998 54.000 -0.047 0.000 0.942 406 D CB 0.011 40.830 40.800 0.030 0.000 1.129 406 D HN 0.603 nan 8.370 nan 0.000 0.476 407 Y N 0.055 120.321 120.300 -0.058 0.000 2.480 407 Y HA 0.180 4.729 4.550 -0.002 0.000 0.341 407 Y C 0.243 176.122 175.900 -0.035 0.000 1.031 407 Y CA -0.101 57.962 58.100 -0.061 0.000 1.295 407 Y CB 0.199 38.610 38.460 -0.081 0.000 1.162 407 Y HN -0.054 nan 8.280 nan 0.000 0.523 408 L N 4.125 125.384 121.223 0.061 0.000 2.307 408 L HA 0.368 4.707 4.340 -0.002 0.000 0.282 408 L C 0.083 176.984 176.870 0.052 0.000 1.051 408 L CA -1.176 53.693 54.840 0.047 0.000 0.804 408 L CB 0.915 42.982 42.059 0.014 0.000 1.197 408 L HN 0.268 nan 8.230 nan 0.000 0.431 409 K N 3.997 124.424 120.400 0.045 0.000 2.416 409 K HA 0.299 4.618 4.320 -0.002 0.000 0.283 409 K C -0.105 176.480 176.600 -0.026 0.000 1.037 409 K CA -0.151 56.149 56.287 0.023 0.000 0.995 409 K CB 0.255 32.772 32.500 0.029 0.000 0.938 409 K HN 0.439 nan 8.250 nan 0.000 0.475 410 L N 2.896 124.051 121.223 -0.112 0.000 2.417 410 L HA 0.326 4.665 4.340 -0.002 0.000 0.258 410 L C -0.123 176.578 176.870 -0.282 0.000 1.088 410 L CA -0.274 54.316 54.840 -0.416 0.000 0.975 410 L CB 0.433 42.142 42.059 -0.583 0.000 1.341 410 L HN 0.669 nan 8.230 nan 0.000 0.431 411 D N 2.984 123.353 120.400 -0.052 0.000 2.517 411 D HA 0.235 4.874 4.640 -0.002 0.000 0.263 411 D C -0.632 175.711 176.300 0.071 0.000 1.233 411 D CA -0.229 53.772 54.000 0.001 0.000 0.849 411 D CB 0.625 41.428 40.800 0.005 0.000 1.261 411 D HN 0.214 nan 8.370 nan 0.000 0.516 412 K N 2.272 122.748 120.400 0.127 0.000 2.690 412 K HA 0.509 4.828 4.320 -0.002 0.000 0.305 412 K C -0.197 176.399 176.600 -0.006 0.000 1.200 412 K CA 0.010 56.350 56.287 0.088 0.000 1.071 412 K CB 0.246 32.835 32.500 0.149 0.000 1.366 412 K HN 0.487 nan 8.250 nan 0.000 0.513 413 G N 1.523 110.284 108.800 -0.065 0.000 2.728 413 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.294 413 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.294 413 G C -0.454 174.341 174.900 -0.175 0.000 1.342 413 G CA -0.339 44.692 45.100 -0.115 0.000 0.866 413 G HN 0.895 nan 8.290 nan 0.000 0.534 419 E N 1.282 121.638 120.200 0.261 0.000 2.314 419 E HA 0.597 4.946 4.350 -0.002 0.000 0.262 419 E C 0.119 176.855 176.600 0.227 0.000 1.093 419 E CA -0.566 55.954 56.400 0.199 0.000 0.908 419 E CB 1.477 31.250 29.700 0.123 0.000 1.091 419 E HN 0.488 nan 8.360 nan 0.000 0.425 420 A N 0.380 123.310 122.820 0.183 0.000 2.567 420 A HA 0.343 4.662 4.320 -0.002 0.000 0.240 420 A C 1.252 178.912 177.584 0.128 0.000 1.053 420 A CA 0.959 53.091 52.037 0.157 0.000 0.755 420 A CB -0.658 18.409 19.000 0.113 0.000 0.978 420 A HN 0.792 nan 8.150 nan 0.000 0.507 421 G N 1.673 110.547 108.800 0.123 0.000 2.184 421 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.264 421 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.264 421 G C 0.587 175.555 174.900 0.114 0.000 0.975 421 G CA 0.946 46.106 45.100 0.101 0.000 0.642 421 G HN 2.172 nan 8.290 nan 0.000 0.536 422 S N -0.684 115.110 115.700 0.156 0.000 2.592 422 S HA 0.652 5.120 4.470 -0.002 0.000 0.271 422 S C -0.208 174.498 174.600 0.176 0.000 1.326 422 S CA 0.116 58.413 58.200 0.162 0.000 1.024 422 S CB 2.049 65.371 63.200 0.203 0.000 0.921 422 S HN 0.667 nan 8.310 nan 0.000 0.527 423 K N 1.926 122.411 120.400 0.141 0.000 2.483 423 K HA 0.490 4.809 4.320 -0.002 0.000 0.256 423 K C -1.144 175.534 176.600 0.130 0.000 0.961 423 K CA -0.778 55.595 56.287 0.142 0.000 0.873 423 K CB 1.197 33.754 32.500 0.096 0.000 1.107 423 K HN 0.767 nan 8.250 nan 0.000 0.432 424 E N 1.895 122.219 120.200 0.206 0.000 2.212 424 E HA 0.355 4.704 4.350 -0.002 0.000 0.268 424 E C -0.622 176.001 176.600 0.037 0.000 0.902 424 E CA -0.741 55.718 56.400 0.099 0.000 0.779 424 E CB 2.213 32.043 29.700 0.217 0.000 1.172 424 E HN 0.506 nan 8.360 nan 0.000 0.409 425 Q N 1.554 121.183 119.800 -0.285 0.000 2.342 425 Q HA 0.571 4.910 4.340 -0.002 0.000 0.267 425 Q C -1.142 174.480 176.000 -0.629 0.000 1.038 425 Q CA -0.714 54.954 55.803 -0.224 0.000 0.832 425 Q CB 1.954 30.627 28.738 -0.108 0.000 1.323 425 Q HN 0.423 nan 8.270 nan 0.000 0.448 426 Y N -0.411 119.936 120.300 0.078 0.000 2.524 426 Y HA 0.473 5.022 4.550 -0.002 0.000 0.347 426 Y C -0.407 175.538 175.900 0.074 0.000 1.005 426 Y CA -0.849 57.291 58.100 0.067 0.000 1.025 426 Y CB 2.685 41.199 38.460 0.091 0.000 1.275 426 Y HN 0.408 nan 8.280 nan 0.000 0.460 427 T N 3.148 117.813 114.554 0.186 0.000 2.847 427 T HA 0.578 4.927 4.350 -0.002 0.000 0.291 427 T C -1.030 173.753 174.700 0.139 0.000 0.998 427 T CA -0.700 61.482 62.100 0.137 0.000 0.967 427 T CB 0.480 69.388 68.868 0.068 0.000 0.954 427 T HN 0.540 nan 8.240 nan 0.000 0.441 428 V N 1.873 121.885 119.914 0.163 0.000 2.823 428 V HA 0.721 4.840 4.120 -0.002 0.000 0.312 428 V C -0.622 175.559 176.094 0.144 0.000 1.072 428 V CA -1.126 61.262 62.300 0.146 0.000 0.937 428 V CB 1.991 33.907 31.823 0.154 0.000 1.013 428 V HN 0.828 nan 8.190 nan 0.000 0.430 429 Q N 1.618 121.455 119.800 0.063 0.000 2.245 429 Q HA 0.789 5.128 4.340 -0.002 0.000 0.256 429 Q C -0.157 175.869 176.000 0.043 0.000 0.942 429 Q CA 0.112 55.905 55.803 -0.017 0.000 0.896 429 Q CB 1.864 30.508 28.738 -0.156 0.000 1.272 429 Q HN 1.359 nan 8.270 nan 0.000 0.442 430 G N 1.761 110.639 108.800 0.130 0.000 2.606 430 G HA2 0.245 4.204 3.960 -0.002 0.000 0.300 430 G HA3 0.245 4.204 3.960 -0.002 0.000 0.300 430 G C -1.845 173.369 174.900 0.524 0.000 1.360 430 G CA -0.985 44.292 45.100 0.295 0.000 0.783 430 G HN 0.647 nan 8.290 nan 0.000 0.484 431 F N 1.256 121.436 119.950 0.384 0.000 2.623 431 F HA 0.254 4.780 4.527 -0.002 0.000 0.383 431 F C 0.722 176.686 175.800 0.273 0.000 1.077 431 F CA 0.049 58.230 58.000 0.300 0.000 1.268 431 F CB 0.785 39.889 39.000 0.174 0.000 1.053 431 F HN 0.355 nan 8.300 nan 0.000 0.571 432 D N 5.319 125.520 120.400 -0.332 0.000 2.363 432 D HA 0.044 4.683 4.640 -0.002 0.000 0.263 432 D C 0.805 177.056 176.300 -0.080 0.000 1.258 432 D CA -0.002 53.889 54.000 -0.180 0.000 0.907 432 D CB 0.895 41.523 40.800 -0.287 0.000 1.107 432 D HN 0.372 nan 8.370 nan 0.000 0.495 433 V N 2.149 122.179 119.914 0.194 0.000 3.649 433 V HA 0.421 4.540 4.120 -0.002 0.000 0.275 433 V C 1.308 177.470 176.094 0.114 0.000 1.281 433 V CA 0.572 62.991 62.300 0.198 0.000 1.143 433 V CB -0.848 31.069 31.823 0.156 0.000 0.892 433 V HN 0.759 nan 8.190 nan 0.000 0.441 434 G N 1.275 110.124 108.800 0.082 0.000 2.528 434 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.262 434 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.262 434 G C -0.293 174.668 174.900 0.100 0.000 1.200 434 G CA 0.422 45.566 45.100 0.073 0.000 0.951 434 G HN 0.827 nan 8.290 nan 0.000 0.566 435 D N 0.802 121.268 120.400 0.109 0.000 2.450 435 D HA 0.339 4.978 4.640 -0.002 0.000 0.247 435 D C 1.041 177.365 176.300 0.039 0.000 1.162 435 D CA 0.052 54.147 54.000 0.158 0.000 0.879 435 D CB 0.014 40.911 40.800 0.162 0.000 1.163 435 D HN 0.515 nan 8.370 nan 0.000 0.472 436 I N 3.882 124.333 120.570 -0.198 0.000 2.471 436 I HA 0.002 4.171 4.170 -0.002 0.000 0.286 436 I C 1.343 177.362 176.117 -0.163 0.000 1.079 436 I CA 0.125 61.195 61.300 -0.384 0.000 1.398 436 I CB 1.028 38.500 38.000 -0.881 0.000 1.403 436 I HN 0.507 nan 8.210 nan 0.000 0.530 437 Q N 5.800 125.572 119.800 -0.048 0.000 2.402 437 Q HA 0.413 4.752 4.340 -0.002 0.000 0.231 437 Q C -0.235 175.814 176.000 0.081 0.000 0.888 437 Q CA 0.226 56.054 55.803 0.043 0.000 0.938 437 Q CB 1.530 30.284 28.738 0.027 0.000 1.086 437 Q HN 0.616 nan 8.270 nan 0.000 0.543 438 L N 0.483 121.705 121.223 -0.002 0.000 2.672 438 L HA 0.494 4.833 4.340 -0.002 0.000 0.256 438 L C -1.936 174.729 176.870 -0.342 0.000 0.946 438 L CA -0.954 53.811 54.840 -0.125 0.000 0.889 438 L CB 1.967 43.898 42.059 -0.214 0.000 1.441 438 L HN 0.134 nan 8.230 nan 0.000 0.418 439 I N -0.727 119.513 120.570 -0.550 0.000 3.145 439 I HA 0.731 4.900 4.170 -0.002 0.000 0.313 439 I C -1.365 174.488 176.117 -0.440 0.000 1.122 439 I CA -0.558 60.377 61.300 -0.608 0.000 0.987 439 I CB 2.494 39.934 38.000 -0.934 0.000 1.236 439 I HN 0.626 nan 8.210 nan 0.000 0.453 440 E N 2.766 122.762 120.200 -0.339 0.000 2.308 440 E HA 0.614 4.963 4.350 -0.002 0.000 0.275 440 E C -1.649 174.918 176.600 -0.056 0.000 0.890 440 E CA -0.678 55.619 56.400 -0.172 0.000 0.754 440 E CB 3.095 32.749 29.700 -0.076 0.000 1.207 440 E HN 0.476 nan 8.360 nan 0.000 0.426 441 L N 2.256 123.484 121.223 0.009 0.000 2.325 441 L HA 0.537 4.876 4.340 -0.002 0.000 0.278 441 L C -0.618 176.372 176.870 0.200 0.000 1.023 441 L CA -0.830 54.071 54.840 0.102 0.000 0.811 441 L CB 1.290 43.365 42.059 0.027 0.000 1.249 441 L HN 0.559 nan 8.230 nan 0.000 0.431 442 H N 1.306 120.457 119.070 0.135 0.000 2.600 442 H HA 0.492 5.047 4.556 -0.002 0.000 0.357 442 H C -1.112 174.226 175.328 0.018 0.000 1.106 442 H CA -0.304 55.754 56.048 0.016 0.000 1.193 442 H CB 2.039 31.671 29.762 -0.218 0.000 1.594 442 H HN 0.487 nan 8.280 nan 0.000 0.526 443 S N 2.350 117.708 115.700 -0.569 0.000 2.482 443 S HA 0.130 4.599 4.470 -0.002 0.000 0.303 443 S C 0.390 174.666 174.600 -0.539 0.000 1.091 443 S CA -0.556 57.428 58.200 -0.361 0.000 1.057 443 S CB 0.790 63.902 63.200 -0.147 0.000 1.031 443 S HN 0.855 nan 8.310 nan 0.000 0.485 444 D N 3.107 123.369 120.400 -0.230 0.000 2.363 444 D HA 0.124 4.763 4.640 -0.002 0.000 0.226 444 D C 1.294 177.542 176.300 -0.086 0.000 1.020 444 D CA 0.873 54.810 54.000 -0.104 0.000 0.892 444 D CB -0.547 40.257 40.800 0.005 0.000 0.900 444 D HN 1.058 nan 8.370 nan 0.000 0.531 445 G N -0.640 108.102 108.800 -0.098 0.000 2.143 445 G HA2 0.048 4.007 3.960 -0.002 0.000 0.249 445 G HA3 0.048 4.007 3.960 -0.002 0.000 0.249 445 G C 0.779 175.660 174.900 -0.031 0.000 0.981 445 G CA 0.341 45.406 45.100 -0.058 0.000 0.665 445 G HN 1.376 nan 8.290 nan 0.000 0.528 446 G N -1.812 106.975 108.800 -0.022 0.000 2.730 446 G HA2 0.486 4.445 3.960 -0.002 0.000 0.686 446 G HA3 0.486 4.445 3.960 -0.002 0.000 0.686 446 G C 0.758 175.665 174.900 0.011 0.000 1.343 446 G CA 0.532 45.633 45.100 0.002 0.000 0.826 446 G HN 2.013 nan 8.290 nan 0.000 0.582 447 G N -1.220 107.604 108.800 0.041 0.000 2.531 447 G HA2 0.572 4.531 3.960 -0.002 0.000 0.281 447 G HA3 0.572 4.531 3.960 -0.002 0.000 0.281 447 G C 0.869 175.781 174.900 0.020 0.000 1.382 447 G CA 0.535 45.666 45.100 0.052 0.000 1.045 447 G HN 1.345 nan 8.290 nan 0.000 0.533 448 Y N -0.894 119.301 120.300 -0.176 0.000 2.193 448 Y HA -0.219 4.330 4.550 -0.002 0.000 0.285 448 Y C 2.078 177.745 175.900 -0.388 0.000 1.166 448 Y CA 1.986 59.860 58.100 -0.376 0.000 1.181 448 Y CB -0.016 38.064 38.460 -0.634 0.000 0.976 448 Y HN 0.491 nan 8.280 nan 0.000 0.520 449 W N 0.166 121.522 121.300 0.093 0.000 3.290 449 W HA 0.224 4.883 4.660 -0.002 0.000 0.287 449 W C 0.618 177.128 176.519 -0.015 0.000 1.288 449 W CA -0.108 57.252 57.345 0.024 0.000 1.725 449 W CB -0.068 29.452 29.460 0.100 0.000 1.103 449 W HN -0.261 nan 8.180 nan 0.000 0.670 450 S N 0.685 116.460 115.700 0.125 0.000 2.528 450 S HA 0.260 4.729 4.470 -0.002 0.000 0.277 450 S C 1.261 175.891 174.600 0.050 0.000 1.297 450 S CA 0.108 58.361 58.200 0.088 0.000 1.052 450 S CB 1.385 64.615 63.200 0.050 0.000 0.917 450 S HN 0.357 nan 8.310 nan 0.000 0.492 451 G N 1.570 110.416 108.800 0.077 0.000 2.447 451 G HA2 0.033 3.992 3.960 -0.002 0.000 0.211 451 G HA3 0.033 3.992 3.960 -0.002 0.000 0.211 451 G C -0.027 174.893 174.900 0.033 0.000 1.184 451 G CA 0.186 45.323 45.100 0.062 0.000 0.813 451 G HN 0.664 nan 8.290 nan 0.000 0.540 452 D N -0.406 120.038 120.400 0.074 0.000 2.468 452 D HA 0.333 4.972 4.640 -0.002 0.000 0.272 452 D C -1.433 174.931 176.300 0.107 0.000 1.221 452 D CA -1.434 52.596 54.000 0.050 0.000 0.860 452 D CB 1.557 42.380 40.800 0.038 0.000 1.190 452 D HN 0.002 nan 8.370 nan 0.000 0.509 453 P HA -0.071 nan 4.420 nan 0.000 0.222 453 P C -0.267 177.122 177.300 0.148 0.000 1.147 453 P CA 0.463 63.608 63.100 0.076 0.000 0.790 453 P CB 0.182 31.897 31.700 0.025 0.000 0.780 454 D N 0.011 120.517 120.400 0.176 0.000 2.472 454 D HA 0.012 4.651 4.640 -0.002 0.000 0.237 454 D C -0.366 176.304 176.300 0.617 0.000 1.141 454 D CA 0.571 54.768 54.000 0.329 0.000 0.875 454 D CB 0.094 41.008 40.800 0.189 0.000 1.192 454 D HN 0.111 nan 8.370 nan 0.000 0.450 455 W N 4.086 125.622 121.300 0.394 0.000 2.715 455 W HA 0.392 5.051 4.660 -0.002 0.000 0.331 455 W C -1.878 174.655 176.519 0.022 0.000 1.031 455 W CA -1.564 55.898 57.345 0.196 0.000 1.237 455 W CB 0.548 29.998 29.460 -0.017 0.000 1.378 455 W HN 0.193 nan 8.180 nan 0.000 0.454 456 F N 7.145 126.852 119.950 -0.405 0.000 2.371 456 F HA 0.570 5.096 4.527 -0.002 0.000 0.363 456 F C -0.699 174.602 175.800 -0.831 0.000 1.122 456 F CA -0.559 56.848 58.000 -0.988 0.000 1.129 456 F CB 0.625 38.656 39.000 -1.615 0.000 1.173 456 F HN -0.029 nan 8.300 nan 0.000 0.489 457 V N 7.429 126.543 119.914 -1.334 0.000 2.435 457 V HA 0.198 4.317 4.120 -0.002 0.000 0.290 457 V C 0.601 176.046 176.094 -1.081 0.000 1.030 457 V CA -0.440 61.172 62.300 -1.147 0.000 0.881 457 V CB 1.546 32.612 31.823 -1.261 0.000 0.983 457 V HN 0.864 nan 8.190 nan 0.000 0.445 458 N N 2.826 121.027 118.700 -0.832 0.000 2.197 458 N HA 0.104 4.843 4.740 -0.002 0.000 0.184 458 N C 0.763 175.617 175.510 -1.093 0.000 1.030 458 N CA 0.479 52.801 53.050 -1.215 0.000 0.851 458 N CB 0.347 38.397 38.487 -0.729 0.000 1.003 458 N HN 0.570 nan 8.380 nan 0.000 0.430 459 R N 0.198 120.367 120.500 -0.552 0.000 2.664 459 R HA 0.385 4.724 4.340 -0.002 0.000 0.266 459 R C -2.202 174.019 176.300 -0.132 0.000 1.046 459 R CA -0.410 55.531 56.100 -0.265 0.000 0.885 459 R CB 1.539 31.767 30.300 -0.119 0.000 1.254 459 R HN -0.205 nan 8.270 nan 0.000 0.465 460 V N 4.579 124.495 119.914 0.004 0.000 2.604 460 V HA 0.573 4.692 4.120 -0.002 0.000 0.305 460 V C -0.429 175.816 176.094 0.251 0.000 1.043 460 V CA -0.657 61.697 62.300 0.090 0.000 0.888 460 V CB 1.873 33.702 31.823 0.011 0.000 0.995 460 V HN 0.594 nan 8.190 nan 0.000 0.429 461 I N 5.280 125.985 120.570 0.224 0.000 2.465 461 I HA 0.555 4.724 4.170 -0.002 0.000 0.291 461 I C -0.730 175.554 176.117 0.277 0.000 1.014 461 I CA -0.274 61.177 61.300 0.252 0.000 1.093 461 I CB 1.895 39.991 38.000 0.161 0.000 1.267 461 I HN 0.388 nan 8.210 nan 0.000 0.431 462 I N 6.748 127.537 120.570 0.366 0.000 2.545 462 I HA 0.499 4.668 4.170 -0.002 0.000 0.292 462 I C -0.776 175.577 176.117 0.393 0.000 1.040 462 I CA -0.636 60.878 61.300 0.357 0.000 1.068 462 I CB 2.357 40.564 38.000 0.344 0.000 1.251 462 I HN 0.378 nan 8.210 nan 0.000 0.424 463 I N 4.134 124.892 120.570 0.314 0.000 2.406 463 I HA 0.226 4.395 4.170 -0.002 0.000 0.290 463 I C 0.093 176.378 176.117 0.280 0.000 0.999 463 I CA -0.308 61.160 61.300 0.280 0.000 1.124 463 I CB 2.063 40.159 38.000 0.160 0.000 1.289 463 I HN 0.493 nan 8.210 nan 0.000 0.441 464 S N 3.139 119.023 115.700 0.306 0.000 2.525 464 S HA 0.160 4.629 4.470 -0.002 0.000 0.278 464 S C 1.282 175.893 174.600 0.017 0.000 1.234 464 S CA -0.345 57.936 58.200 0.134 0.000 1.058 464 S CB 1.174 64.507 63.200 0.220 0.000 0.983 464 S HN 0.746 nan 8.310 nan 0.000 0.495 465 S N 2.809 118.439 115.700 -0.117 0.000 2.469 465 S HA -0.115 4.354 4.470 -0.002 0.000 0.238 465 S C 1.492 176.055 174.600 -0.062 0.000 0.998 465 S CA 1.399 59.547 58.200 -0.086 0.000 0.957 465 S CB -0.920 62.202 63.200 -0.129 0.000 0.764 465 S HN 0.933 nan 8.310 nan 0.000 0.514 466 T N -2.247 112.270 114.554 -0.062 0.000 3.069 466 T HA 0.279 4.628 4.350 -0.002 0.000 0.252 466 T C 0.265 174.982 174.700 0.028 0.000 1.053 466 T CA -0.418 61.665 62.100 -0.028 0.000 0.964 466 T CB 0.016 68.855 68.868 -0.050 0.000 1.005 466 T HN 0.212 nan 8.240 nan 0.000 0.532 467 Q N 1.601 121.444 119.800 0.071 0.000 2.356 467 Q HA 0.358 4.697 4.340 -0.002 0.000 0.270 467 Q C -1.602 174.438 176.000 0.066 0.000 1.058 467 Q CA -0.446 55.426 55.803 0.114 0.000 0.802 467 Q CB 2.069 30.972 28.738 0.274 0.000 1.303 467 Q HN 0.231 nan 8.270 nan 0.000 0.444 468 D N 2.514 122.927 120.400 0.022 0.000 2.741 468 D HA 0.160 4.799 4.640 -0.002 0.000 0.233 468 D C -0.631 175.629 176.300 -0.068 0.000 1.160 468 D CA 0.045 54.037 54.000 -0.014 0.000 1.003 468 D CB 0.163 40.955 40.800 -0.013 0.000 1.064 468 D HN 0.177 nan 8.370 nan 0.000 0.503 469 R N 0.760 121.191 120.500 -0.115 0.000 2.710 469 R HA 0.445 4.784 4.340 -0.002 0.000 0.270 469 R C -1.483 174.648 176.300 -0.282 0.000 1.021 469 R CA -0.922 54.994 56.100 -0.307 0.000 0.889 469 R CB 1.886 31.763 30.300 -0.705 0.000 1.243 469 R HN -0.046 nan 8.270 nan 0.000 0.464 470 V N 2.693 122.427 119.914 -0.300 0.000 2.409 470 V HA 0.422 4.541 4.120 -0.002 0.000 0.291 470 V C -1.077 174.870 176.094 -0.245 0.000 1.020 470 V CA -0.774 61.434 62.300 -0.153 0.000 0.848 470 V CB 1.176 32.965 31.823 -0.056 0.000 0.990 470 V HN 0.537 nan 8.190 nan 0.000 0.430 471 Y N 2.292 122.597 120.300 0.008 0.000 2.328 471 Y HA 0.559 5.108 4.550 -0.002 0.000 0.337 471 Y C 0.679 176.445 175.900 -0.223 0.000 1.008 471 Y CA -0.159 57.861 58.100 -0.132 0.000 1.129 471 Y CB 1.952 40.399 38.460 -0.022 0.000 1.185 471 Y HN 0.561 nan 8.280 nan 0.000 0.476 472 S N 4.003 119.533 115.700 -0.283 0.000 2.478 472 S HA 0.635 5.104 4.470 -0.002 0.000 0.312 472 S C -1.364 172.968 174.600 -0.447 0.000 1.094 472 S CA -0.584 57.494 58.200 -0.204 0.000 1.081 472 S CB 0.019 63.179 63.200 -0.067 0.000 1.007 472 S HN 0.456 nan 8.310 nan 0.000 0.475 473 F N 6.075 126.056 119.950 0.051 0.000 2.451 473 F HA 0.383 4.909 4.527 -0.002 0.000 0.367 473 F C -2.061 173.728 175.800 -0.019 0.000 1.100 473 F CA -2.099 55.910 58.000 0.016 0.000 1.171 473 F CB 1.293 40.274 39.000 -0.032 0.000 1.405 473 F HN 0.346 nan 8.300 nan 0.000 0.482 474 P HA 0.053 nan 4.420 nan 0.000 0.271 474 P C 0.022 177.359 177.300 0.061 0.000 1.218 474 P CA 0.033 63.209 63.100 0.128 0.000 0.780 474 P CB 2.389 34.238 31.700 0.248 0.000 0.901 475 C N 2.501 121.735 119.300 -0.109 0.000 3.002 475 C HA 0.322 4.781 4.460 -0.002 0.000 0.274 475 C C 0.480 175.425 174.990 -0.074 0.000 2.224 475 C CA 0.105 59.023 59.018 -0.167 0.000 1.788 475 C CB -1.330 26.173 27.740 -0.395 0.000 1.444 475 C HN 0.535 nan 8.230 nan 0.000 0.740 476 F N 2.013 121.744 119.950 -0.365 0.000 3.074 476 F HA -0.121 4.405 4.527 -0.002 0.000 0.287 476 F C 0.336 175.895 175.800 -0.402 0.000 0.932 476 F CA 1.083 58.866 58.000 -0.361 0.000 0.995 476 F CB -1.540 37.454 39.000 -0.011 0.000 0.966 476 F HN 0.471 nan 8.300 nan 0.000 0.721 477 R N -1.966 118.095 120.500 -0.731 0.000 2.799 477 R HA 0.468 4.807 4.340 -0.002 0.000 0.270 477 R C -1.141 174.762 176.300 -0.661 0.000 1.010 477 R CA -1.138 54.759 56.100 -0.338 0.000 0.916 477 R CB 1.112 31.440 30.300 0.047 0.000 1.228 477 R HN 0.086 nan 8.270 nan 0.000 0.469 478 W N 1.074 122.341 121.300 -0.056 0.000 2.304 478 W HA 0.260 4.919 4.660 -0.002 0.000 0.313 478 W C -0.010 176.470 176.519 -0.065 0.000 1.323 478 W CA -0.251 57.098 57.345 0.006 0.000 1.223 478 W CB 0.776 30.331 29.460 0.159 0.000 1.237 478 W HN 0.065 nan 8.180 nan 0.000 0.535 479 V N 6.727 126.704 119.914 0.104 0.000 2.368 479 V HA 0.036 4.155 4.120 -0.002 0.000 0.266 479 V C 0.854 177.067 176.094 0.198 0.000 1.045 479 V CA -0.313 62.040 62.300 0.089 0.000 0.899 479 V CB 0.353 32.186 31.823 0.016 0.000 1.006 479 V HN 0.533 nan 8.190 nan 0.000 0.470 480 I N 3.911 124.555 120.570 0.123 0.000 2.726 480 I HA 0.077 4.246 4.170 -0.002 0.000 0.243 480 I C 1.954 178.074 176.117 0.004 0.000 1.082 480 I CA 0.938 62.284 61.300 0.077 0.000 1.447 480 I CB -0.727 37.295 38.000 0.036 0.000 1.250 480 I HN 0.598 nan 8.210 nan 0.000 0.453 481 K N -0.788 119.594 120.400 -0.030 0.000 2.412 481 K HA 0.198 4.517 4.320 -0.002 0.000 0.201 481 K C -0.172 176.353 176.600 -0.126 0.000 1.275 481 K CA 0.353 56.564 56.287 -0.127 0.000 0.910 481 K CB 0.424 32.874 32.500 -0.082 0.000 1.346 481 K HN 0.312 nan 8.250 nan 0.000 0.490 482 D N 0.048 120.444 120.400 -0.006 0.000 2.738 482 D HA 0.418 5.057 4.640 -0.002 0.000 0.237 482 D C -1.290 175.031 176.300 0.035 0.000 1.123 482 D CA -0.432 53.600 54.000 0.054 0.000 0.856 482 D CB 1.926 42.784 40.800 0.098 0.000 1.552 482 D HN 0.216 nan 8.370 nan 0.000 0.480 483 M N 2.076 121.690 119.600 0.023 0.000 2.183 483 M HA 0.248 4.726 4.480 -0.002 0.000 0.277 483 M C -2.117 174.145 176.300 -0.063 0.000 0.995 483 M CA -0.562 54.726 55.300 -0.020 0.000 0.969 483 M CB 1.740 34.300 32.600 -0.068 0.000 1.659 483 M HN 0.042 nan 8.290 nan 0.000 0.462 484 V N 6.228 126.096 119.914 -0.077 0.000 2.498 484 V HA 0.489 4.608 4.120 -0.002 0.000 0.279 484 V C -0.291 175.660 176.094 -0.239 0.000 1.048 484 V CA -0.420 61.756 62.300 -0.206 0.000 0.967 484 V CB 1.017 32.691 31.823 -0.249 0.000 0.988 484 V HN 0.792 nan 8.190 nan 0.000 0.473 485 L N 5.221 126.250 121.223 -0.324 0.000 2.362 485 L HA 0.593 4.932 4.340 -0.002 0.000 0.275 485 L C -0.756 176.033 176.870 -0.135 0.000 0.998 485 L CA -0.293 54.457 54.840 -0.150 0.000 0.820 485 L CB 1.712 43.714 42.059 -0.095 0.000 1.270 485 L HN 0.457 nan 8.230 nan 0.000 0.415 486 F N 3.267 123.301 119.950 0.140 0.000 2.377 486 F HA 0.536 5.062 4.527 -0.002 0.000 0.328 486 F C -2.016 173.905 175.800 0.202 0.000 1.094 486 F CA -1.944 56.149 58.000 0.155 0.000 1.093 486 F CB 1.018 40.029 39.000 0.018 0.000 1.214 486 F HN 0.244 nan 8.300 nan 0.000 0.518 487 P HA 0.449 nan 4.420 nan 0.000 0.307 487 P C 0.029 177.250 177.300 -0.132 0.000 1.417 487 P CA -0.298 62.664 63.100 -0.230 0.000 0.973 487 P CB 1.841 33.434 31.700 -0.180 0.000 1.048 488 G N 1.724 110.412 108.800 -0.186 0.000 2.509 488 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.259 488 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.259 488 G C 0.069 174.969 174.900 -0.000 0.000 1.169 488 G CA 0.154 45.210 45.100 -0.073 0.000 0.953 488 G HN 0.774 nan 8.290 nan 0.000 0.563 489 E N -0.060 120.157 120.200 0.028 0.000 2.374 489 E HA 0.783 5.131 4.350 -0.002 0.000 0.260 489 E C 0.841 177.467 176.600 0.043 0.000 1.101 489 E CA 0.719 57.172 56.400 0.087 0.000 0.907 489 E CB 0.584 30.349 29.700 0.109 0.000 1.014 489 E HN 2.335 nan 8.360 nan 0.000 0.427 490 A N 1.229 124.080 122.820 0.051 0.000 2.483 490 A HA 0.553 4.871 4.320 -0.002 0.000 0.238 490 A C 0.730 178.213 177.584 -0.169 0.000 1.070 490 A CA 0.630 52.559 52.037 -0.180 0.000 0.770 490 A CB -0.198 18.521 19.000 -0.468 0.000 1.008 490 A HN 1.367 nan 8.150 nan 0.000 0.497 491 T N 0.120 114.478 114.554 -0.326 0.000 2.909 491 T HA 0.626 4.974 4.350 -0.002 0.000 0.299 491 T C -0.363 173.993 174.700 -0.573 0.000 1.073 491 T CA -0.778 61.114 62.100 -0.347 0.000 0.999 491 T CB 0.719 69.438 68.868 -0.249 0.000 1.098 491 T HN 0.482 nan 8.240 nan 0.000 0.477 492 L N 3.087 123.908 121.223 -0.670 0.000 2.436 492 L HA 0.319 4.658 4.340 -0.002 0.000 0.265 492 L C -0.980 175.505 176.870 -0.642 0.000 1.168 492 L CA -2.372 51.975 54.840 -0.822 0.000 0.815 492 L CB 0.783 42.176 42.059 -1.110 0.000 1.109 492 L HN 0.509 nan 8.230 nan 0.000 0.462 493 P HA -0.209 nan 4.420 nan 0.000 0.221 493 P C 1.004 178.239 177.300 -0.108 0.000 1.145 493 P CA 1.575 64.571 63.100 -0.172 0.000 0.795 493 P CB -0.040 31.657 31.700 -0.005 0.000 0.775 494 F N -1.411 118.516 119.950 -0.039 0.000 2.749 494 F HA 0.302 4.828 4.527 -0.002 0.000 0.300 494 F C 0.416 176.199 175.800 -0.028 0.000 1.103 494 F CA -1.460 56.528 58.000 -0.020 0.000 1.342 494 F CB -1.893 37.105 39.000 -0.004 0.000 1.098 494 F HN -0.267 nan 8.300 nan 0.000 0.586 495 N N 2.035 120.526 118.700 -0.348 0.000 2.407 495 N HA 0.232 4.971 4.740 -0.002 0.000 0.250 495 N C 0.317 175.802 175.510 -0.043 0.000 1.236 495 N CA 0.419 53.362 53.050 -0.178 0.000 0.879 495 N CB 0.403 38.725 38.487 -0.276 0.000 1.088 495 N HN 0.517 nan 8.380 nan 0.000 0.450 496 E N 1.578 121.783 120.200 0.009 0.000 2.351 496 E HA 0.299 4.648 4.350 -0.002 0.000 0.266 496 E C -0.529 176.080 176.600 0.016 0.000 1.031 496 E CA -0.095 56.321 56.400 0.027 0.000 0.911 496 E CB 0.634 30.355 29.700 0.035 0.000 0.986 496 E HN 0.301 nan 8.360 nan 0.000 0.446 497 V N 4.431 124.360 119.914 0.025 0.000 3.087 497 V HA 0.521 4.639 4.120 -0.002 0.000 0.306 497 V C -2.340 173.781 176.094 0.044 0.000 1.187 497 V CA -1.546 60.774 62.300 0.034 0.000 0.999 497 V CB 2.612 34.449 31.823 0.023 0.000 1.049 497 V HN 0.829 nan 8.190 nan 0.000 0.431 498 P HA 0.174 nan 4.420 nan 0.000 0.266 498 P C 0.594 177.923 177.300 0.047 0.000 1.193 498 P CA 0.375 63.503 63.100 0.048 0.000 0.770 498 P CB 0.651 32.380 31.700 0.048 0.000 0.836 499 A N 2.544 125.388 122.820 0.039 0.000 1.917 499 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 499 A C 1.967 179.574 177.584 0.040 0.000 1.182 499 A CA 1.803 53.862 52.037 0.037 0.000 0.633 499 A CB -1.345 17.672 19.000 0.029 0.000 0.819 499 A HN 0.620 nan 8.150 nan 0.000 0.448 500 I N -0.443 120.146 120.570 0.032 0.000 2.394 500 I HA -0.143 4.026 4.170 -0.002 0.000 0.251 500 I C 2.142 178.286 176.117 0.046 0.000 1.136 500 I CA 1.254 62.567 61.300 0.023 0.000 1.425 500 I CB -0.075 37.922 38.000 -0.004 0.000 1.079 500 I HN 0.102 nan 8.210 nan 0.000 0.425 501 V N -0.175 119.784 119.914 0.074 0.000 2.307 501 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 501 V C 2.575 178.787 176.094 0.196 0.000 1.045 501 V CA 2.033 64.432 62.300 0.165 0.000 1.024 501 V CB -0.940 30.991 31.823 0.180 0.000 0.651 501 V HN 0.427 nan 8.190 nan 0.000 0.449 502 S N -0.293 115.472 115.700 0.109 0.000 2.370 502 S HA -0.248 4.221 4.470 -0.002 0.000 0.226 502 S C 1.935 176.585 174.600 0.082 0.000 1.033 502 S CA 1.835 60.081 58.200 0.077 0.000 1.011 502 S CB -0.291 62.940 63.200 0.052 0.000 0.852 502 S HN 0.708 nan 8.310 nan 0.000 0.457 503 E N 0.688 120.934 120.200 0.076 0.000 2.077 503 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 503 E C 2.385 179.036 176.600 0.086 0.000 0.989 503 E CA 0.908 57.347 56.400 0.065 0.000 0.800 503 E CB -0.072 29.654 29.700 0.044 0.000 0.746 503 E HN 0.337 nan 8.360 nan 0.000 0.452 504 Q N 0.303 120.173 119.800 0.116 0.000 2.172 504 Q HA -0.108 4.230 4.340 -0.002 0.000 0.200 504 Q C 2.089 178.253 176.000 0.273 0.000 0.964 504 Q CA 0.905 56.797 55.803 0.150 0.000 0.855 504 Q CB -0.216 28.557 28.738 0.059 0.000 0.918 504 Q HN 0.217 nan 8.270 nan 0.000 0.444 505 R N 0.768 121.442 120.500 0.291 0.000 2.081 505 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 505 R C 2.114 178.440 176.300 0.045 0.000 1.131 505 R CA 1.467 57.623 56.100 0.092 0.000 0.960 505 R CB 0.112 30.367 30.300 -0.076 0.000 0.856 505 R HN 0.314 nan 8.270 nan 0.000 0.436 506 Q N -0.412 119.423 119.800 0.060 0.000 2.079 506 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 506 Q C 2.228 178.263 176.000 0.057 0.000 0.974 506 Q CA 1.805 57.637 55.803 0.048 0.000 0.840 506 Q CB -0.010 28.758 28.738 0.049 0.000 0.898 506 Q HN 0.071 nan 8.270 nan 0.000 0.430 507 K N 1.107 121.549 120.400 0.070 0.000 2.097 507 K HA -0.200 4.119 4.320 -0.002 0.000 0.206 507 K C 1.789 178.435 176.600 0.075 0.000 1.049 507 K CA 1.638 57.966 56.287 0.067 0.000 0.933 507 K CB -0.193 32.345 32.500 0.064 0.000 0.717 507 K HN 0.457 nan 8.250 nan 0.000 0.442 508 E N 0.051 120.307 120.200 0.094 0.000 2.058 508 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 508 E C 2.130 178.771 176.600 0.068 0.000 0.997 508 E CA 1.818 58.273 56.400 0.091 0.000 0.801 508 E CB -0.218 29.542 29.700 0.100 0.000 0.746 508 E HN 0.486 nan 8.360 nan 0.000 0.450 509 L N 0.531 121.780 121.223 0.044 0.000 2.201 509 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 509 L C 2.353 179.269 176.870 0.075 0.000 1.105 509 L CA 1.124 55.993 54.840 0.050 0.000 0.775 509 L CB -0.290 41.787 42.059 0.031 0.000 0.913 509 L HN 0.180 nan 8.230 nan 0.000 0.440 510 E N -0.466 119.775 120.200 0.069 0.000 2.107 510 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 510 E C 2.112 178.756 176.600 0.073 0.000 0.982 510 E CA 0.764 57.205 56.400 0.069 0.000 0.809 510 E CB 0.005 29.739 29.700 0.057 0.000 0.756 510 E HN 0.280 nan 8.360 nan 0.000 0.459 511 Q N 1.086 120.931 119.800 0.076 0.000 2.079 511 Q HA -0.115 4.224 4.340 -0.002 0.000 0.200 511 Q C 1.981 178.048 176.000 0.112 0.000 0.974 511 Q CA 1.342 57.191 55.803 0.076 0.000 0.840 511 Q CB 0.050 28.831 28.738 0.072 0.000 0.898 511 Q HN 0.021 nan 8.270 nan 0.000 0.430 512 R N 0.481 121.080 120.500 0.164 0.000 2.096 512 R HA -0.140 4.199 4.340 -0.002 0.000 0.240 512 R C 2.079 178.540 176.300 0.268 0.000 1.139 512 R CA 1.770 58.045 56.100 0.291 0.000 0.952 512 R CB -0.418 30.028 30.300 0.243 0.000 0.854 512 R HN 0.358 nan 8.270 nan 0.000 0.436 513 K N 0.152 120.648 120.400 0.160 0.000 2.283 513 K HA -0.083 4.236 4.320 -0.002 0.000 0.202 513 K C 1.862 178.509 176.600 0.077 0.000 1.048 513 K CA 0.672 57.032 56.287 0.122 0.000 0.948 513 K CB -0.017 32.550 32.500 0.110 0.000 0.742 513 K HN -0.020 nan 8.250 nan 0.000 0.458 514 L N 0.201 121.458 121.223 0.056 0.000 2.162 514 L HA -0.040 4.299 4.340 -0.002 0.000 0.205 514 L C 2.108 178.946 176.870 -0.052 0.000 1.086 514 L CA 1.703 56.548 54.840 0.008 0.000 0.778 514 L CB -0.633 41.430 42.059 0.006 0.000 0.928 514 L HN 0.041 nan 8.230 nan 0.000 0.446 515 T N -1.789 112.720 114.554 -0.075 0.000 2.851 515 T HA -0.077 4.272 4.350 -0.002 0.000 0.262 515 T C 0.003 174.426 174.700 -0.462 0.000 1.043 515 T CA 0.923 62.848 62.100 -0.292 0.000 1.140 515 T CB -0.214 68.443 68.868 -0.352 0.000 0.872 515 T HN 0.008 nan 8.240 nan 0.000 0.446 516 Y N 2.285 122.530 120.300 -0.093 0.000 2.593 516 Y HA 0.443 4.992 4.550 -0.002 0.000 0.331 516 Y C 0.398 176.177 175.900 -0.202 0.000 0.986 516 Y CA -0.901 57.110 58.100 -0.148 0.000 1.262 516 Y CB 0.386 38.794 38.460 -0.087 0.000 1.098 516 Y HN 0.068 nan 8.280 nan 0.000 0.506 517 Q N 1.776 121.499 119.800 -0.129 0.000 2.301 517 Q HA 0.290 4.629 4.340 -0.002 0.000 0.267 517 Q C -1.085 174.785 176.000 -0.217 0.000 1.035 517 Q CA -1.091 54.631 55.803 -0.135 0.000 0.856 517 Q CB 2.168 30.874 28.738 -0.053 0.000 1.337 517 Q HN 0.612 nan 8.270 nan 0.000 0.450 518 W N 1.221 122.480 121.300 -0.069 0.000 2.170 518 W HA 0.181 4.840 4.660 -0.002 0.000 0.336 518 W C 0.345 176.654 176.519 -0.351 0.000 1.283 518 W CA 0.523 57.728 57.345 -0.233 0.000 1.224 518 W CB 0.622 29.966 29.460 -0.193 0.000 1.132 518 W HN 0.494 nan 8.180 nan 0.000 0.571 519 D N 0.376 120.591 120.400 -0.308 0.000 2.596 519 D HA 0.441 5.080 4.640 -0.002 0.000 0.262 519 D C -1.862 174.033 176.300 -0.676 0.000 1.210 519 D CA -1.010 52.779 54.000 -0.351 0.000 0.873 519 D CB 1.458 42.180 40.800 -0.130 0.000 1.408 519 D HN 0.230 nan 8.370 nan 0.000 0.441 520 Y N 0.102 120.435 120.300 0.054 0.000 2.470 520 Y HA 0.270 4.818 4.550 -0.002 0.000 0.341 520 Y C 1.035 176.929 175.900 -0.009 0.000 1.021 520 Y CA -0.916 57.191 58.100 0.013 0.000 1.025 520 Y CB 2.049 40.503 38.460 -0.010 0.000 1.266 520 Y HN 0.083 nan 8.280 nan 0.000 0.448 521 V N 1.163 121.139 119.914 0.103 0.000 2.427 521 V HA -0.112 4.007 4.120 -0.002 0.000 0.248 521 V C 0.668 176.793 176.094 0.050 0.000 1.051 521 V CA 1.963 64.289 62.300 0.043 0.000 1.048 521 V CB -0.143 31.677 31.823 -0.006 0.000 0.666 521 V HN 0.850 nan 8.190 nan 0.000 0.456 522 S N -2.742 112.999 115.700 0.069 0.000 2.656 522 S HA 0.209 4.678 4.470 -0.002 0.000 0.265 522 S C -0.213 174.396 174.600 0.015 0.000 1.132 522 S CA -0.298 57.924 58.200 0.036 0.000 0.819 522 S CB 0.956 64.166 63.200 0.017 0.000 1.119 522 S HN 0.026 nan 8.310 nan 0.000 0.476 523 D N 0.702 121.093 120.400 -0.015 0.000 2.309 523 D HA 0.070 4.709 4.640 -0.002 0.000 0.212 523 D C 0.139 176.464 176.300 0.043 0.000 0.968 523 D CA 1.096 55.060 54.000 -0.059 0.000 0.882 523 D CB -0.159 40.612 40.800 -0.048 0.000 0.918 523 D HN 0.542 nan 8.370 nan 0.000 0.503 524 D N -0.540 119.943 120.400 0.137 0.000 2.463 524 D HA 0.094 4.733 4.640 -0.002 0.000 0.224 524 D C 0.330 176.777 176.300 0.245 0.000 1.174 524 D CA -0.026 54.174 54.000 0.332 0.000 0.829 524 D CB 0.563 41.496 40.800 0.223 0.000 0.993 524 D HN 0.077 nan 8.370 nan 0.000 0.497 525 M N 1.063 120.674 119.600 0.018 0.000 2.591 525 M HA 0.376 4.855 4.480 -0.002 0.000 0.306 525 M C -2.560 173.435 176.300 -0.507 0.000 1.190 525 M CA -2.320 52.779 55.300 -0.335 0.000 0.889 525 M CB 2.246 34.740 32.600 -0.176 0.000 1.728 525 M HN -0.322 nan 8.290 nan 0.000 0.458 526 P HA 0.156 nan 4.420 nan 0.000 0.272 526 P C 0.059 177.349 177.300 -0.017 0.000 1.223 526 P CA -0.130 62.657 63.100 -0.521 0.000 0.784 526 P CB 0.299 31.610 31.700 -0.648 0.000 0.923 527 G N 2.372 111.293 108.800 0.201 0.000 2.432 527 G HA2 0.165 4.124 3.960 -0.002 0.000 0.239 527 G HA3 0.165 4.124 3.960 -0.002 0.000 0.239 527 G C 0.156 175.215 174.900 0.264 0.000 1.291 527 G CA -0.535 44.699 45.100 0.223 0.000 0.863 527 G HN 0.753 nan 8.290 nan 0.000 0.560 528 N N 1.177 119.911 118.700 0.056 0.000 2.545 528 N HA 0.359 5.098 4.740 -0.002 0.000 0.289 528 N C -0.589 174.879 175.510 -0.069 0.000 1.279 528 N CA -1.002 52.060 53.050 0.020 0.000 0.824 528 N CB 2.112 40.587 38.487 -0.020 0.000 1.395 528 N HN 0.416 nan 8.380 nan 0.000 0.526 529 I N 0.116 120.631 120.570 -0.091 0.000 2.634 529 I HA 0.023 4.192 4.170 -0.002 0.000 0.284 529 I C 0.621 176.663 176.117 -0.126 0.000 1.124 529 I CA -0.371 60.847 61.300 -0.137 0.000 1.417 529 I CB 0.519 38.459 38.000 -0.100 0.000 1.396 529 I HN 0.543 nan 8.210 nan 0.000 0.571 530 K N 6.939 127.257 120.400 -0.136 0.000 2.349 530 K HA 0.556 4.874 4.320 -0.002 0.000 0.289 530 K C -1.165 175.359 176.600 -0.127 0.000 1.064 530 K CA -0.154 56.065 56.287 -0.113 0.000 0.947 530 K CB 0.463 32.907 32.500 -0.093 0.000 1.007 530 K HN 0.727 nan 8.250 nan 0.000 0.478 531 A N 3.160 125.914 122.820 -0.111 0.000 2.528 531 A HA 0.395 4.714 4.320 -0.002 0.000 0.306 531 A C 0.054 177.582 177.584 -0.094 0.000 1.042 531 A CA -0.326 51.638 52.037 -0.122 0.000 0.950 531 A CB 0.702 19.609 19.000 -0.155 0.000 1.374 531 A HN 0.737 nan 8.150 nan 0.000 0.387 532 K N 0.672 121.022 120.400 -0.083 0.000 2.025 532 K HA 0.300 4.619 4.320 -0.002 0.000 0.207 532 K C 1.146 177.712 176.600 -0.058 0.000 1.049 532 K CA 2.617 58.867 56.287 -0.061 0.000 0.933 532 K CB -0.557 31.912 32.500 -0.052 0.000 0.714 532 K HN 2.174 nan 8.250 nan 0.000 0.438 533 T N -5.294 109.220 114.554 -0.067 0.000 2.838 533 T HA 0.301 4.650 4.350 -0.002 0.000 0.292 533 T C 0.715 175.377 174.700 -0.064 0.000 1.113 533 T CA -0.013 62.058 62.100 -0.048 0.000 1.008 533 T CB 1.227 70.079 68.868 -0.027 0.000 1.259 533 T HN 0.295 nan 8.240 nan 0.000 0.520 534 H N 0.381 119.365 119.070 -0.144 0.000 2.387 534 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 534 H C 0.646 175.878 175.328 -0.160 0.000 1.099 534 H CA 2.231 58.168 56.048 -0.185 0.000 1.315 534 H CB -0.115 29.518 29.762 -0.215 0.000 1.380 534 H HN 0.611 nan 8.280 nan 0.000 0.513 535 D N 0.325 120.682 120.400 -0.071 0.000 2.363 535 D HA -0.063 4.575 4.640 -0.002 0.000 0.220 535 D C 1.276 177.469 176.300 -0.179 0.000 0.994 535 D CA 0.359 54.283 54.000 -0.127 0.000 0.890 535 D CB -0.207 40.573 40.800 -0.033 0.000 0.906 535 D HN 0.454 nan 8.370 nan 0.000 0.530 536 D N -0.025 120.269 120.400 -0.176 0.000 2.347 536 D HA 0.012 4.651 4.640 -0.002 0.000 0.215 536 D C 0.847 177.001 176.300 -0.243 0.000 0.976 536 D CA 0.113 54.004 54.000 -0.182 0.000 0.884 536 D CB 0.601 41.313 40.800 -0.147 0.000 0.915 536 D HN 0.242 nan 8.370 nan 0.000 0.526 537 L N 1.637 122.672 121.223 -0.312 0.000 2.417 537 L HA 0.189 4.528 4.340 -0.002 0.000 0.268 537 L C -1.995 174.662 176.870 -0.354 0.000 1.158 537 L CA -1.722 52.906 54.840 -0.354 0.000 0.819 537 L CB 0.171 41.978 42.059 -0.419 0.000 1.112 537 L HN -0.282 nan 8.230 nan 0.000 0.458 538 P HA -0.015 nan 4.420 nan 0.000 0.265 538 P C 0.121 177.255 177.300 -0.277 0.000 1.187 538 P CA 0.043 62.938 63.100 -0.343 0.000 0.766 538 P CB 0.479 31.906 31.700 -0.455 0.000 0.820 539 R N 2.289 122.643 120.500 -0.243 0.000 2.120 539 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 539 R C 1.163 177.405 176.300 -0.097 0.000 1.123 539 R CA 1.519 57.432 56.100 -0.311 0.000 0.975 539 R CB -0.326 29.638 30.300 -0.559 0.000 0.866 539 R HN 0.446 nan 8.270 nan 0.000 0.446 540 D N -0.440 120.009 120.400 0.081 0.000 2.263 540 D HA -0.121 4.518 4.640 -0.002 0.000 0.208 540 D C 1.416 177.824 176.300 0.180 0.000 0.971 540 D CA 1.464 55.638 54.000 0.290 0.000 0.867 540 D CB 0.309 41.174 40.800 0.108 0.000 0.929 540 D HN 0.317 nan 8.370 nan 0.000 0.492 541 V N -2.591 117.300 119.914 -0.040 0.000 3.380 541 V HA 0.239 4.358 4.120 -0.002 0.000 0.307 541 V C 0.545 176.599 176.094 -0.067 0.000 1.434 541 V CA -0.450 61.831 62.300 -0.030 0.000 1.075 541 V CB -0.071 31.654 31.823 -0.164 0.000 0.954 541 V HN -0.133 nan 8.190 nan 0.000 0.444 542 Q N 0.418 120.167 119.800 -0.085 0.000 2.382 542 Q HA 0.378 4.717 4.340 -0.002 0.000 0.229 542 Q C -0.530 175.638 176.000 0.281 0.000 1.006 542 Q CA -0.758 54.969 55.803 -0.126 0.000 0.916 542 Q CB 0.772 29.350 28.738 -0.266 0.000 1.235 542 Q HN 0.435 nan 8.270 nan 0.000 0.512 543 F N 1.497 121.671 119.950 0.373 0.000 2.629 543 F HA -0.071 4.455 4.527 -0.002 0.000 0.369 543 F C 1.241 177.210 175.800 0.280 0.000 1.125 543 F CA -0.236 57.916 58.000 0.253 0.000 1.330 543 F CB -0.147 38.922 39.000 0.116 0.000 1.071 543 F HN 0.484 nan 8.300 nan 0.000 0.595 544 T N -0.179 114.685 114.554 0.516 0.000 2.856 544 T HA -0.033 4.316 4.350 -0.002 0.000 0.329 544 T C 0.924 175.780 174.700 0.260 0.000 1.094 544 T CA -0.380 61.920 62.100 0.334 0.000 1.112 544 T CB 0.471 69.467 68.868 0.213 0.000 1.009 544 T HN 0.486 nan 8.240 nan 0.000 0.550 545 D N 0.922 121.461 120.400 0.232 0.000 2.182 545 D HA -0.045 4.594 4.640 -0.002 0.000 0.201 545 D C 2.032 178.419 176.300 0.145 0.000 0.986 545 D CA 1.342 55.462 54.000 0.201 0.000 0.847 545 D CB -0.110 40.848 40.800 0.263 0.000 0.942 545 D HN 0.768 nan 8.370 nan 0.000 0.467 546 E N 0.521 120.790 120.200 0.115 0.000 2.051 546 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 546 E C 1.874 178.488 176.600 0.023 0.000 0.991 546 E CA 0.948 57.387 56.400 0.066 0.000 0.799 546 E CB -0.002 29.725 29.700 0.046 0.000 0.748 546 E HN 0.215 nan 8.360 nan 0.000 0.449 547 K N 0.243 120.626 120.400 -0.027 0.000 2.097 547 K HA -0.026 4.293 4.320 -0.002 0.000 0.205 547 K C 2.353 178.815 176.600 -0.229 0.000 1.050 547 K CA 1.208 57.338 56.287 -0.261 0.000 0.938 547 K CB -0.106 32.029 32.500 -0.608 0.000 0.718 547 K HN -0.019 nan 8.250 nan 0.000 0.442 548 S N 0.944 116.659 115.700 0.025 0.000 2.368 548 S HA -0.168 4.300 4.470 -0.002 0.000 0.225 548 S C 1.931 176.629 174.600 0.163 0.000 1.030 548 S CA 1.228 59.542 58.200 0.191 0.000 0.999 548 S CB -0.166 63.147 63.200 0.187 0.000 0.844 548 S HN 0.334 nan 8.310 nan 0.000 0.459 549 R N 0.953 121.518 120.500 0.108 0.000 2.066 549 R HA -0.052 4.287 4.340 -0.002 0.000 0.232 549 R C 2.521 178.869 176.300 0.080 0.000 1.131 549 R CA 1.642 57.797 56.100 0.093 0.000 0.955 549 R CB -0.619 29.728 30.300 0.079 0.000 0.851 549 R HN 0.341 nan 8.270 nan 0.000 0.432 550 S N -0.355 115.381 115.700 0.060 0.000 2.365 550 S HA -0.248 4.221 4.470 -0.002 0.000 0.225 550 S C 1.804 176.446 174.600 0.070 0.000 1.039 550 S CA 1.565 59.796 58.200 0.051 0.000 1.033 550 S CB -0.540 62.675 63.200 0.025 0.000 0.887 550 S HN 0.583 nan 8.310 nan 0.000 0.447 551 Y N 1.792 122.080 120.300 -0.021 0.000 2.114 551 Y HA -0.095 4.454 4.550 -0.002 0.000 0.284 551 Y C 2.621 178.557 175.900 0.060 0.000 1.143 551 Y CA 2.168 60.287 58.100 0.032 0.000 1.135 551 Y CB -0.621 37.904 38.460 0.109 0.000 0.980 551 Y HN 0.266 nan 8.280 nan 0.000 0.499 552 Q N 0.274 120.103 119.800 0.049 0.000 2.079 552 Q HA -0.165 4.174 4.340 -0.002 0.000 0.200 552 Q C 2.050 178.017 176.000 -0.056 0.000 0.974 552 Q CA 1.526 57.305 55.803 -0.040 0.000 0.840 552 Q CB -0.300 28.488 28.738 0.083 0.000 0.898 552 Q HN 0.579 nan 8.270 nan 0.000 0.430 553 E N 0.544 120.744 120.200 0.001 0.000 2.110 553 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 553 E C 2.041 178.670 176.600 0.048 0.000 0.988 553 E CA 1.300 57.715 56.400 0.026 0.000 0.804 553 E CB -0.195 29.536 29.700 0.051 0.000 0.745 553 E HN 0.388 nan 8.360 nan 0.000 0.458 554 S N 0.729 116.441 115.700 0.020 0.000 2.402 554 S HA -0.081 4.388 4.470 -0.002 0.000 0.229 554 S C 1.921 176.587 174.600 0.110 0.000 1.021 554 S CA 0.476 58.742 58.200 0.109 0.000 0.974 554 S CB -0.015 63.129 63.200 -0.094 0.000 0.800 554 S HN 0.055 nan 8.310 nan 0.000 0.484 555 R N 1.626 122.064 120.500 -0.104 0.000 2.075 555 R HA 0.118 4.457 4.340 -0.002 0.000 0.232 555 R C 2.350 178.645 176.300 -0.009 0.000 1.126 555 R CA 1.330 57.371 56.100 -0.099 0.000 0.963 555 R CB -0.548 29.608 30.300 -0.240 0.000 0.858 555 R HN 0.568 nan 8.270 nan 0.000 0.435 556 K N 0.349 120.742 120.400 -0.012 0.000 2.001 556 K HA -0.034 4.285 4.320 -0.002 0.000 0.208 556 K C 2.188 178.781 176.600 -0.013 0.000 1.048 556 K CA 1.400 57.683 56.287 -0.007 0.000 0.932 556 K CB -0.237 32.260 32.500 -0.005 0.000 0.715 556 K HN 0.089 nan 8.250 nan 0.000 0.437 557 A N 1.714 124.543 122.820 0.015 0.000 1.908 557 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 557 A C 2.396 179.878 177.584 -0.171 0.000 1.181 557 A CA 2.063 54.062 52.037 -0.063 0.000 0.627 557 A CB -0.803 18.213 19.000 0.027 0.000 0.818 557 A HN 0.368 nan 8.150 nan 0.000 0.445 558 A N -0.370 122.471 122.820 0.036 0.000 1.877 558 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 558 A C 2.186 179.797 177.584 0.044 0.000 1.186 558 A CA 1.542 53.676 52.037 0.162 0.000 0.620 558 A CB -0.624 18.606 19.000 0.384 0.000 0.822 558 A HN 0.479 nan 8.150 nan 0.000 0.443 559 L N -0.571 120.662 121.223 0.017 0.000 2.083 559 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 559 L C 2.535 179.362 176.870 -0.072 0.000 1.083 559 L CA 1.043 55.878 54.840 -0.009 0.000 0.752 559 L CB -0.454 41.600 42.059 -0.009 0.000 0.899 559 L HN 0.264 nan 8.230 nan 0.000 0.433 560 V N -0.105 119.733 119.914 -0.125 0.000 2.307 560 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 560 V C 2.181 178.122 176.094 -0.254 0.000 1.045 560 V CA 1.739 63.942 62.300 -0.161 0.000 1.024 560 V CB -0.655 31.074 31.823 -0.156 0.000 0.651 560 V HN 0.479 nan 8.190 nan 0.000 0.449 561 N N 0.306 118.729 118.700 -0.460 0.000 2.149 561 N HA -0.122 4.616 4.740 -0.002 0.000 0.188 561 N C 1.777 177.060 175.510 -0.379 0.000 1.019 561 N CA 1.336 53.949 53.050 -0.728 0.000 0.857 561 N CB -0.464 36.929 38.487 -1.823 0.000 0.997 561 N HN 0.387 nan 8.380 nan 0.000 0.426 562 L N 0.156 121.294 121.223 -0.141 0.000 2.056 562 L HA -0.061 4.278 4.340 -0.002 0.000 0.207 562 L C 2.419 179.285 176.870 -0.006 0.000 1.078 562 L CA 1.354 56.236 54.840 0.071 0.000 0.749 562 L CB -0.775 41.359 42.059 0.126 0.000 0.901 562 L HN 0.218 nan 8.230 nan 0.000 0.433 563 G N 0.037 108.807 108.800 -0.050 0.000 2.402 563 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 563 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 563 G C 1.577 176.447 174.900 -0.050 0.000 1.162 563 G CA 0.608 45.678 45.100 -0.049 0.000 0.777 563 G HN 0.264 nan 8.290 nan 0.000 0.539 564 I N 1.236 121.760 120.570 -0.077 0.000 2.179 564 I HA -0.083 4.086 4.170 -0.002 0.000 0.242 564 I C 3.091 179.206 176.117 -0.003 0.000 1.088 564 I CA 1.089 62.355 61.300 -0.057 0.000 1.357 564 I CB -0.478 37.455 38.000 -0.112 0.000 1.051 564 I HN 0.243 nan 8.210 nan 0.000 0.409 565 G N -0.445 108.345 108.800 -0.017 0.000 2.422 565 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 565 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 565 G C 1.773 176.719 174.900 0.078 0.000 1.146 565 G CA 1.057 46.196 45.100 0.064 0.000 0.769 565 G HN 0.387 nan 8.290 nan 0.000 0.547 566 S N -0.072 115.636 115.700 0.013 0.000 2.356 566 S HA -0.020 4.448 4.470 -0.002 0.000 0.223 566 S C 2.430 176.978 174.600 -0.087 0.000 1.032 566 S CA 1.128 59.297 58.200 -0.051 0.000 1.005 566 S CB -0.285 62.874 63.200 -0.067 0.000 0.867 566 S HN 0.329 nan 8.310 nan 0.000 0.449 567 L N -0.295 120.900 121.223 -0.048 0.000 2.046 567 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 567 L C 2.300 179.148 176.870 -0.035 0.000 1.077 567 L CA 1.603 56.405 54.840 -0.063 0.000 0.747 567 L CB -0.499 41.553 42.059 -0.012 0.000 0.896 567 L HN 0.391 nan 8.230 nan 0.000 0.432 568 F N 0.758 120.665 119.950 -0.072 0.000 2.146 568 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 568 F C 2.547 178.328 175.800 -0.032 0.000 1.096 568 F CA 1.815 59.794 58.000 -0.034 0.000 1.275 568 F CB -0.086 38.906 39.000 -0.013 0.000 1.008 568 F HN 0.094 nan 8.300 nan 0.000 0.480 569 T N -2.276 112.333 114.554 0.093 0.000 3.086 569 T HA 0.022 4.371 4.350 -0.002 0.000 0.250 569 T C 1.813 176.397 174.700 -0.194 0.000 1.074 569 T CA 0.336 62.456 62.100 0.033 0.000 0.988 569 T CB -0.465 68.493 68.868 0.150 0.000 0.988 569 T HN 0.423 nan 8.240 nan 0.000 0.530 570 M N 0.688 120.074 119.600 -0.357 0.000 2.108 570 M HA -0.032 4.447 4.480 -0.002 0.000 0.257 570 M C 0.437 176.285 176.300 -0.754 0.000 1.071 570 M CA 1.958 56.850 55.300 -0.680 0.000 1.093 570 M CB -0.271 31.691 32.600 -1.063 0.000 1.345 570 M HN 0.402 nan 8.290 nan 0.000 0.403 571 F N 0.108 119.996 119.950 -0.104 0.000 2.647 571 F HA 0.282 4.808 4.527 -0.001 0.000 0.300 571 F C 0.084 175.837 175.800 -0.078 0.000 1.106 571 F CA -0.689 57.255 58.000 -0.093 0.000 1.313 571 F CB 0.072 39.022 39.000 -0.083 0.000 1.007 571 F HN 0.028 nan 8.300 nan 0.000 0.536 572 E N 1.262 121.461 120.200 -0.000 0.000 2.313 572 E HA 0.311 4.660 4.350 -0.002 0.000 0.276 572 E C 0.151 176.744 176.600 -0.011 0.000 1.031 572 E CA -0.243 56.195 56.400 0.063 0.000 0.857 572 E CB 0.797 30.621 29.700 0.207 0.000 1.040 572 E HN 0.421 nan 8.360 nan 0.000 0.408 573 N N 3.563 122.314 118.700 0.084 0.000 2.425 573 N HA 0.139 4.878 4.740 -0.002 0.000 0.268 573 N C -1.203 174.454 175.510 0.246 0.000 0.991 573 N CA -0.661 52.422 53.050 0.055 0.000 0.931 573 N CB 0.519 39.033 38.487 0.044 0.000 1.130 573 N HN 0.288 nan 8.380 nan 0.000 0.493 574 W N 1.295 122.535 121.300 -0.100 0.000 2.311 574 W HA 0.327 4.986 4.660 -0.002 0.000 0.310 574 W C 0.005 176.472 176.519 -0.087 0.000 1.274 574 W CA -0.285 56.987 57.345 -0.120 0.000 1.215 574 W CB 0.923 30.244 29.460 -0.232 0.000 1.227 574 W HN 0.851 nan 8.180 nan 0.000 0.523 575 D N -0.229 120.244 120.400 0.121 0.000 2.540 575 D HA 0.126 4.765 4.640 -0.002 0.000 0.229 575 D C -0.064 176.221 176.300 -0.026 0.000 1.250 575 D CA -0.173 53.850 54.000 0.037 0.000 0.817 575 D CB -0.030 40.788 40.800 0.031 0.000 1.060 575 D HN 0.032 nan 8.370 nan 0.000 0.508 576 S N -1.634 114.041 115.700 -0.042 0.000 2.579 576 S HA 0.364 4.833 4.470 -0.002 0.000 0.272 576 S C 0.217 174.820 174.600 0.005 0.000 1.141 576 S CA -0.873 57.287 58.200 -0.067 0.000 0.843 576 S CB 0.502 63.705 63.200 0.006 0.000 1.122 576 S HN -0.025 nan 8.310 nan 0.000 0.468 577 Y N 0.637 121.071 120.300 0.223 0.000 2.207 577 Y HA -0.135 4.414 4.550 -0.002 0.000 0.287 577 Y C 1.916 177.969 175.900 0.254 0.000 1.156 577 Y CA 1.339 59.594 58.100 0.258 0.000 1.182 577 Y CB -0.215 38.493 38.460 0.412 0.000 0.979 577 Y HN 0.608 nan 8.280 nan 0.000 0.521 578 D N -0.063 120.572 120.400 0.391 0.000 2.310 578 D HA -0.134 4.505 4.640 -0.002 0.000 0.212 578 D C 1.357 177.716 176.300 0.098 0.000 0.965 578 D CA 0.923 55.148 54.000 0.375 0.000 0.879 578 D CB -0.372 40.631 40.800 0.338 0.000 0.921 578 D HN 0.380 nan 8.370 nan 0.000 0.510 579 D N -0.270 119.989 120.400 -0.236 0.000 2.221 579 D HA -0.178 4.461 4.640 -0.002 0.000 0.204 579 D C 1.591 177.162 176.300 -1.215 0.000 0.982 579 D CA 0.726 54.197 54.000 -0.882 0.000 0.857 579 D CB -0.365 39.561 40.800 -1.456 0.000 0.934 579 D HN 0.420 nan 8.370 nan 0.000 0.475 580 Y N 0.224 120.081 120.300 -0.738 0.000 2.497 580 Y HA -0.103 4.446 4.550 -0.001 0.000 0.292 580 Y C 2.363 178.141 175.900 -0.203 0.000 1.137 580 Y CA 0.705 58.493 58.100 -0.520 0.000 1.285 580 Y CB -0.143 37.999 38.460 -0.530 0.000 0.991 580 Y HN 0.217 nan 8.280 nan 0.000 0.556 581 H N -0.513 118.622 119.070 0.108 0.000 2.456 581 H HA -0.165 4.390 4.556 -0.002 0.000 0.296 581 H C 2.378 177.355 175.328 -0.585 0.000 1.079 581 H CA 1.510 57.451 56.048 -0.179 0.000 1.322 581 H CB -0.253 29.423 29.762 -0.144 0.000 1.388 581 H HN 0.420 nan 8.280 nan 0.000 0.538 582 I N 0.982 121.427 120.570 -0.210 0.000 2.454 582 I HA -0.241 3.928 4.170 -0.002 0.000 0.254 582 I C 1.756 177.806 176.117 -0.110 0.000 1.156 582 I CA 0.755 61.956 61.300 -0.164 0.000 1.433 582 I CB 0.003 37.987 38.000 -0.028 0.000 1.082 582 I HN 0.147 nan 8.210 nan 0.000 0.432 583 L N -0.078 121.121 121.223 -0.041 0.000 2.376 583 L HA -0.158 4.181 4.340 -0.002 0.000 0.219 583 L C 1.936 178.921 176.870 0.191 0.000 1.133 583 L CA 0.707 55.633 54.840 0.144 0.000 0.816 583 L CB -0.550 41.633 42.059 0.207 0.000 0.933 583 L HN 0.443 nan 8.230 nan 0.000 0.449 584 Y N -2.578 117.845 120.300 0.205 0.000 2.458 584 Y HA 0.249 4.798 4.550 -0.001 0.000 0.256 584 Y C 2.280 178.363 175.900 0.304 0.000 1.159 584 Y CA -0.626 57.593 58.100 0.198 0.000 1.261 584 Y CB -0.640 37.891 38.460 0.118 0.000 1.119 584 Y HN -0.113 nan 8.280 nan 0.000 0.524 585 R N 2.012 122.584 120.500 0.120 0.000 2.075 585 R HA -0.129 4.210 4.340 -0.002 0.000 0.232 585 R C 1.056 177.422 176.300 0.111 0.000 1.126 585 R CA 1.645 57.793 56.100 0.080 0.000 0.963 585 R CB -0.163 30.077 30.300 -0.101 0.000 0.858 585 R HN 0.537 nan 8.270 nan 0.000 0.435 586 N N -0.768 117.981 118.700 0.082 0.000 2.346 586 N HA -0.045 4.694 4.740 -0.002 0.000 0.225 586 N C -1.222 174.137 175.510 -0.252 0.000 1.144 586 N CA -0.003 52.980 53.050 -0.111 0.000 0.837 586 N CB 0.003 38.344 38.487 -0.244 0.000 1.069 586 N HN 0.091 nan 8.380 nan 0.000 0.487 587 W N 0.270 121.550 121.300 -0.033 0.000 2.736 587 W HA 0.562 5.221 4.660 -0.001 0.000 0.335 587 W C -0.139 176.376 176.519 -0.008 0.000 1.059 587 W CA -0.780 56.512 57.345 -0.088 0.000 1.226 587 W CB 1.107 30.535 29.460 -0.052 0.000 1.416 587 W HN -0.197 nan 8.180 nan 0.000 0.505 588 I N 3.971 124.654 120.570 0.189 0.000 2.281 588 I HA 0.093 4.262 4.170 -0.002 0.000 0.293 588 I C 0.612 176.939 176.117 0.350 0.000 1.085 588 I CA 0.151 61.585 61.300 0.224 0.000 1.257 588 I CB 0.344 38.455 38.000 0.185 0.000 1.430 588 I HN 0.447 nan 8.210 nan 0.000 0.489 589 L N 5.606 126.997 121.223 0.281 0.000 2.731 589 L HA 0.339 4.678 4.340 -0.002 0.000 0.240 589 L C 1.155 178.140 176.870 0.193 0.000 1.120 589 L CA -0.082 54.919 54.840 0.267 0.000 0.913 589 L CB 0.308 42.494 42.059 0.212 0.000 1.213 589 L HN 0.620 nan 8.230 nan 0.000 0.515 590 G N 0.067 108.966 108.800 0.165 0.000 2.347 590 G HA2 0.540 4.499 3.960 -0.002 0.000 0.314 590 G HA3 0.540 4.499 3.960 -0.002 0.000 0.314 590 G C -0.116 174.842 174.900 0.097 0.000 1.126 590 G CA 0.080 45.265 45.100 0.142 0.000 0.929 590 G HN 0.151 nan 8.290 nan 0.000 0.441 591 G N 1.144 109.993 108.800 0.081 0.000 2.931 591 G HA2 0.258 4.216 3.960 -0.002 0.000 0.675 591 G HA3 0.258 4.216 3.960 -0.002 0.000 0.675 591 G C -0.168 174.734 174.900 0.002 0.000 1.339 591 G CA -0.675 44.449 45.100 0.041 0.000 0.866 591 G HN 0.829 nan 8.290 nan 0.000 0.616 592 T N 4.086 118.624 114.554 -0.027 0.000 2.891 592 T HA 0.289 4.638 4.350 -0.002 0.000 0.296 592 T C -1.754 172.823 174.700 -0.206 0.000 1.025 592 T CA 0.573 62.576 62.100 -0.161 0.000 1.149 592 T CB 0.416 69.238 68.868 -0.077 0.000 1.007 592 T HN 0.461 nan 8.240 nan 0.000 0.528 593 P HA -0.001 nan 4.420 nan 0.000 0.260 593 P C 0.825 178.049 177.300 -0.127 0.000 1.172 593 P CA 0.088 63.068 63.100 -0.201 0.000 0.760 593 P CB 0.165 31.709 31.700 -0.261 0.000 0.773 594 N N 3.038 121.702 118.700 -0.060 0.000 2.571 594 N HA -0.062 4.677 4.740 -0.002 0.000 0.189 594 N C 0.691 176.131 175.510 -0.118 0.000 1.154 594 N CA 0.211 53.210 53.050 -0.085 0.000 0.907 594 N CB -0.155 38.296 38.487 -0.059 0.000 0.977 594 N HN 0.282 nan 8.380 nan 0.000 0.449 595 M N 0.103 119.674 119.600 -0.049 0.000 2.428 595 M HA 0.238 4.717 4.480 -0.002 0.000 0.239 595 M C 1.872 178.228 176.300 0.093 0.000 1.121 595 M CA -0.071 55.229 55.300 0.001 0.000 1.019 595 M CB -0.076 32.572 32.600 0.080 0.000 1.485 595 M HN 0.292 nan 8.290 nan 0.000 0.484 596 A N 1.569 124.393 122.820 0.006 0.000 1.933 596 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 596 A C 1.606 179.239 177.584 0.081 0.000 1.175 596 A CA 2.092 54.102 52.037 -0.046 0.000 0.628 596 A CB -0.561 18.407 19.000 -0.054 0.000 0.814 596 A HN 0.568 nan 8.150 nan 0.000 0.444 597 D N -0.903 119.519 120.400 0.037 0.000 2.339 597 D HA -0.052 4.587 4.640 -0.002 0.000 0.217 597 D C 1.212 177.567 176.300 0.092 0.000 1.050 597 D CA 0.710 54.737 54.000 0.045 0.000 0.856 597 D CB -0.250 40.516 40.800 -0.057 0.000 0.922 597 D HN 0.716 nan 8.370 nan 0.000 0.518 598 R N -0.387 120.150 120.500 0.061 0.000 2.496 598 R HA 0.124 4.463 4.340 -0.002 0.000 0.369 598 R C 1.482 177.720 176.300 -0.104 0.000 0.896 598 R CA -0.524 55.492 56.100 -0.140 0.000 1.147 598 R CB -1.229 28.780 30.300 -0.485 0.000 1.697 598 R HN 0.127 nan 8.270 nan 0.000 0.518 599 W N 2.920 124.292 121.300 0.120 0.000 2.341 599 W HA -0.182 4.477 4.660 -0.002 0.000 0.283 599 W C 0.818 177.438 176.519 0.168 0.000 1.215 599 W CA 1.611 59.070 57.345 0.190 0.000 1.211 599 W CB -0.934 28.709 29.460 0.306 0.000 1.131 599 W HN 0.274 nan 8.180 nan 0.000 0.552 600 H N 0.102 118.474 119.070 -1.163 0.000 2.548 600 H HA 0.286 4.841 4.556 -0.002 0.000 0.265 600 H C -0.447 174.590 175.328 -0.484 0.000 0.969 600 H CA 0.296 55.576 56.048 -1.280 0.000 1.155 600 H CB -0.679 28.103 29.762 -1.635 0.000 1.394 600 H HN 0.190 nan 8.280 nan 0.000 0.570 601 E N 1.712 121.519 120.200 -0.655 0.000 2.229 601 E HA 0.020 4.369 4.350 -0.002 0.000 0.283 601 E C 0.099 176.679 176.600 -0.033 0.000 1.030 601 E CA -0.521 55.693 56.400 -0.311 0.000 0.836 601 E CB 1.264 30.848 29.700 -0.193 0.000 1.068 601 E HN 0.130 nan 8.360 nan 0.000 0.401 602 D N 2.231 122.640 120.400 0.014 0.000 2.133 602 D HA -0.216 4.423 4.640 -0.002 0.000 0.195 602 D C 1.746 178.140 176.300 0.158 0.000 0.997 602 D CA 1.112 55.204 54.000 0.153 0.000 0.840 602 D CB 0.051 40.953 40.800 0.172 0.000 0.947 602 D HN 0.363 nan 8.370 nan 0.000 0.452 603 R N -0.203 120.273 120.500 -0.039 0.000 2.103 603 R HA -0.170 4.169 4.340 -0.002 0.000 0.242 603 R C 2.113 178.229 176.300 -0.306 0.000 1.142 603 R CA 1.350 57.288 56.100 -0.270 0.000 0.960 603 R CB -0.554 29.355 30.300 -0.650 0.000 0.858 603 R HN 0.334 nan 8.270 nan 0.000 0.439 604 W N -0.779 120.545 121.300 0.039 0.000 2.576 604 W HA -0.015 4.644 4.660 -0.002 0.000 0.270 604 W C 1.964 178.599 176.519 0.193 0.000 1.255 604 W CA -0.273 57.101 57.345 0.049 0.000 1.314 604 W CB -0.461 28.954 29.460 -0.075 0.000 1.101 604 W HN 0.033 nan 8.180 nan 0.000 0.595 605 F N 1.292 121.391 119.950 0.249 0.000 2.069 605 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 605 F C 2.279 178.329 175.800 0.417 0.000 1.113 605 F CA 2.392 60.554 58.000 0.270 0.000 1.214 605 F CB -0.867 38.252 39.000 0.199 0.000 0.978 605 F HN -0.135 nan 8.300 nan 0.000 0.474 606 G N -1.546 107.563 108.800 0.514 0.000 2.418 606 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.217 606 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.217 606 G C 1.585 176.625 174.900 0.233 0.000 1.158 606 G CA 0.832 46.205 45.100 0.455 0.000 0.771 606 G HN 0.523 nan 8.290 nan 0.000 0.545 607 Y N 1.380 121.707 120.300 0.045 0.000 2.193 607 Y HA -0.228 4.321 4.550 -0.002 0.000 0.285 607 Y C 2.905 178.817 175.900 0.020 0.000 1.166 607 Y CA 2.323 60.423 58.100 -0.001 0.000 1.181 607 Y CB -0.080 38.430 38.460 0.083 0.000 0.976 607 Y HN 0.312 nan 8.280 nan 0.000 0.520 608 Q N -1.238 118.645 119.800 0.137 0.000 2.436 608 Q HA -0.118 4.221 4.340 -0.002 0.000 0.209 608 Q C 1.568 177.366 176.000 -0.336 0.000 0.965 608 Q CA 0.866 56.624 55.803 -0.074 0.000 0.910 608 Q CB -0.233 28.423 28.738 -0.137 0.000 0.980 608 Q HN 0.518 nan 8.270 nan 0.000 0.491 609 F N -0.269 119.497 119.950 -0.307 0.000 2.604 609 F HA -0.056 4.470 4.527 -0.002 0.000 0.298 609 F C 1.586 177.105 175.800 -0.467 0.000 1.131 609 F CA 0.794 58.553 58.000 -0.401 0.000 1.457 609 F CB 0.197 38.811 39.000 -0.643 0.000 1.095 609 F HN 0.037 nan 8.300 nan 0.000 0.574 610 L N -1.243 119.747 121.223 -0.388 0.000 2.362 610 L HA 0.103 4.442 4.340 -0.002 0.000 0.204 610 L C 1.167 177.950 176.870 -0.146 0.000 1.060 610 L CA 0.578 55.083 54.840 -0.558 0.000 0.827 610 L CB -0.125 41.476 42.059 -0.763 0.000 1.027 610 L HN -0.033 nan 8.230 nan 0.000 0.474 611 N N -0.311 118.263 118.700 -0.210 0.000 2.160 611 N HA 0.164 4.903 4.740 -0.002 0.000 0.226 611 N C 0.495 176.210 175.510 0.342 0.000 1.256 611 N CA 0.248 53.311 53.050 0.022 0.000 0.890 611 N CB 1.551 39.871 38.487 -0.279 0.000 1.116 611 N HN 0.171 nan 8.380 nan 0.000 0.517 612 G N 0.025 108.903 108.800 0.130 0.000 2.641 612 G HA2 0.501 4.460 3.960 -0.002 0.000 0.239 612 G HA3 0.501 4.460 3.960 -0.002 0.000 0.239 612 G C 0.825 175.686 174.900 -0.064 0.000 1.402 612 G CA 0.222 45.405 45.100 0.139 0.000 1.046 612 G HN 0.071 nan 8.290 nan 0.000 0.565 613 A N -1.173 121.427 122.820 -0.367 0.000 2.067 613 A HA 0.100 4.419 4.320 -0.002 0.000 0.217 613 A C 1.437 178.672 177.584 -0.582 0.000 1.156 613 A CA 0.922 52.530 52.037 -0.716 0.000 0.683 613 A CB -0.244 17.907 19.000 -1.416 0.000 0.808 613 A HN 0.543 nan 8.150 nan 0.000 0.455 614 N N 0.087 118.515 118.700 -0.454 0.000 2.735 614 N HA 0.141 4.880 4.740 -0.002 0.000 0.312 614 N C -2.544 172.887 175.510 -0.132 0.000 1.843 614 N CA -1.020 51.930 53.050 -0.167 0.000 0.945 614 N CB 0.929 39.377 38.487 -0.065 0.000 1.299 614 N HN 0.142 nan 8.380 nan 0.000 0.489 615 P HA 0.054 nan 4.420 nan 0.000 0.258 615 P C 0.938 178.188 177.300 -0.083 0.000 1.559 615 P CA 0.256 63.231 63.100 -0.209 0.000 0.855 615 P CB -0.046 31.424 31.700 -0.384 0.000 1.594 616 V N -4.458 115.456 119.914 0.000 0.000 3.604 616 V HA 0.258 4.376 4.120 -0.002 0.000 0.277 616 V C 1.671 177.834 176.094 0.114 0.000 1.399 616 V CA 0.166 62.530 62.300 0.107 0.000 1.034 616 V CB -0.306 31.609 31.823 0.154 0.000 0.824 616 V HN 0.044 nan 8.190 nan 0.000 0.439 617 I N -0.106 120.485 120.570 0.035 0.000 3.939 617 I HA 0.363 4.532 4.170 -0.002 0.000 0.313 617 I C 0.902 176.969 176.117 -0.083 0.000 1.274 617 I CA -0.176 61.074 61.300 -0.083 0.000 1.301 617 I CB 0.975 38.727 38.000 -0.414 0.000 1.105 617 I HN 0.347 nan 8.210 nan 0.000 0.427 618 L N 2.368 123.558 121.223 -0.054 0.000 2.490 618 L HA 0.164 4.503 4.340 -0.002 0.000 0.274 618 L C 0.213 177.099 176.870 0.026 0.000 1.201 618 L CA 0.961 55.756 54.840 -0.075 0.000 0.869 618 L CB 0.528 42.459 42.059 -0.213 0.000 1.123 618 L HN 0.322 nan 8.230 nan 0.000 0.484 619 T N 2.771 117.378 114.554 0.089 0.000 2.906 619 T HA 0.448 4.797 4.350 -0.002 0.000 0.295 619 T C -0.173 174.643 174.700 0.193 0.000 1.075 619 T CA -1.064 61.120 62.100 0.139 0.000 1.005 619 T CB 1.053 69.960 68.868 0.065 0.000 1.136 619 T HN 0.745 nan 8.240 nan 0.000 0.498 620 R N 0.394 120.964 120.500 0.118 0.000 2.489 620 R HA 0.345 4.684 4.340 -0.002 0.000 0.287 620 R C -0.315 175.874 176.300 -0.185 0.000 1.053 620 R CA -0.467 55.472 56.100 -0.269 0.000 1.036 620 R CB -0.060 30.110 30.300 -0.216 0.000 0.966 620 R HN 0.808 nan 8.270 nan 0.000 0.432 621 C N 5.337 124.484 119.300 -0.254 0.000 2.303 621 C HA 0.233 4.692 4.460 -0.002 0.000 0.341 621 C C 0.719 175.642 174.990 -0.112 0.000 1.244 621 C CA -0.712 58.244 59.018 -0.104 0.000 1.765 621 C CB -0.061 27.656 27.740 -0.039 0.000 2.379 621 C HN 0.830 nan 8.230 nan 0.000 0.530 622 D N 3.065 123.425 120.400 -0.066 0.000 2.346 622 D HA 0.292 4.931 4.640 -0.002 0.000 0.206 622 D C 0.533 176.810 176.300 -0.038 0.000 1.001 622 D CA 0.978 54.944 54.000 -0.056 0.000 0.871 622 D CB 0.650 41.427 40.800 -0.038 0.000 0.943 622 D HN 0.826 nan 8.370 nan 0.000 0.518 623 A N -0.012 122.793 122.820 -0.024 0.000 2.581 623 A HA 0.342 4.661 4.320 -0.002 0.000 0.294 623 A C -1.405 176.181 177.584 0.003 0.000 1.035 623 A CA -0.707 51.320 52.037 -0.016 0.000 0.684 623 A CB 0.621 19.615 19.000 -0.010 0.000 1.282 623 A HN -0.056 nan 8.150 nan 0.000 0.417 624 L N 1.844 123.064 121.223 -0.007 0.000 2.453 624 L HA 0.306 4.645 4.340 -0.002 0.000 0.272 624 L C -1.850 175.054 176.870 0.058 0.000 1.182 624 L CA -0.680 54.169 54.840 0.015 0.000 0.858 624 L CB -0.073 41.947 42.059 -0.065 0.000 1.120 624 L HN 0.498 nan 8.230 nan 0.000 0.474 625 P HA 0.033 nan 4.420 nan 0.000 0.267 625 P C 0.806 178.170 177.300 0.108 0.000 1.200 625 P CA -0.112 63.059 63.100 0.119 0.000 0.772 625 P CB 0.561 32.357 31.700 0.159 0.000 0.855 626 S N 1.734 117.477 115.700 0.072 0.000 2.400 626 S HA -0.228 4.241 4.470 -0.002 0.000 0.232 626 S C 1.139 175.783 174.600 0.073 0.000 1.025 626 S CA 1.546 59.779 58.200 0.055 0.000 0.993 626 S CB -1.298 61.925 63.200 0.038 0.000 0.808 626 S HN 0.700 nan 8.310 nan 0.000 0.478 627 N N -0.658 118.099 118.700 0.096 0.000 2.370 627 N HA 0.123 4.862 4.740 -0.002 0.000 0.198 627 N C -0.216 175.410 175.510 0.193 0.000 1.156 627 N CA -0.266 52.847 53.050 0.104 0.000 0.839 627 N CB -0.039 38.490 38.487 0.070 0.000 0.989 627 N HN 0.369 nan 8.380 nan 0.000 0.468 628 F N 1.958 121.907 119.950 -0.001 0.000 2.660 628 F HA 0.450 4.976 4.527 -0.002 0.000 0.352 628 F C -2.703 173.083 175.800 -0.023 0.000 1.257 628 F CA -3.422 54.571 58.000 -0.011 0.000 1.200 628 F CB 1.334 40.335 39.000 0.003 0.000 1.473 628 F HN -0.013 nan 8.300 nan 0.000 0.561 629 P HA 0.096 nan 4.420 nan 0.000 0.220 629 P C -0.344 176.870 177.300 -0.143 0.000 1.806 629 P CA 0.250 63.316 63.100 -0.056 0.000 0.976 629 P CB 0.297 32.004 31.700 0.012 0.000 1.952 630 V N 1.932 121.634 119.914 -0.354 0.000 2.555 630 V HA 0.200 4.319 4.120 -0.002 0.000 0.286 630 V C 1.338 177.409 176.094 -0.039 0.000 1.044 630 V CA 0.294 62.387 62.300 -0.345 0.000 1.026 630 V CB 0.786 32.222 31.823 -0.645 0.000 0.981 630 V HN 0.421 nan 8.190 nan 0.000 0.480 631 T N 0.783 115.493 114.554 0.259 0.000 2.938 631 T HA 0.295 4.644 4.350 -0.002 0.000 0.285 631 T C 0.927 175.611 174.700 -0.025 0.000 1.028 631 T CA -0.437 61.685 62.100 0.037 0.000 1.005 631 T CB 1.228 70.061 68.868 -0.058 0.000 1.157 631 T HN 0.431 nan 8.240 nan 0.000 0.550 632 N N 0.649 119.304 118.700 -0.075 0.000 2.149 632 N HA -0.132 4.607 4.740 -0.002 0.000 0.188 632 N C 2.231 177.670 175.510 -0.118 0.000 1.019 632 N CA 2.360 55.353 53.050 -0.095 0.000 0.857 632 N CB -0.586 37.846 38.487 -0.093 0.000 0.997 632 N HN 0.840 nan 8.380 nan 0.000 0.426 633 E N 0.187 120.292 120.200 -0.159 0.000 2.085 633 E HA -0.233 4.115 4.350 -0.002 0.000 0.194 633 E C 1.878 178.354 176.600 -0.208 0.000 0.994 633 E CA 1.695 57.969 56.400 -0.209 0.000 0.801 633 E CB -1.212 28.321 29.700 -0.279 0.000 0.743 633 E HN 0.604 nan 8.360 nan 0.000 0.453 634 H N -0.656 118.341 119.070 -0.122 0.000 2.387 634 H HA -0.042 4.513 4.556 -0.002 0.000 0.299 634 H C 2.249 177.506 175.328 -0.118 0.000 1.090 634 H CA 2.395 58.372 56.048 -0.118 0.000 1.332 634 H CB 0.023 29.707 29.762 -0.131 0.000 1.386 634 H HN 0.515 nan 8.280 nan 0.000 0.516 635 V N -1.994 117.917 119.914 -0.006 0.000 3.477 635 V HA 0.164 4.283 4.120 -0.002 0.000 0.297 635 V C 1.551 177.566 176.094 -0.132 0.000 1.433 635 V CA 0.391 62.655 62.300 -0.061 0.000 1.052 635 V CB 0.077 31.851 31.823 -0.082 0.000 0.895 635 V HN 0.060 nan 8.190 nan 0.000 0.438 636 N N 2.404 121.013 118.700 -0.152 0.000 2.149 636 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 636 N C 1.779 177.173 175.510 -0.195 0.000 1.019 636 N CA 1.923 54.870 53.050 -0.171 0.000 0.857 636 N CB -0.218 38.178 38.487 -0.152 0.000 0.997 636 N HN 0.626 nan 8.380 nan 0.000 0.426 637 A N -1.128 121.531 122.820 -0.269 0.000 2.121 637 A HA 0.011 4.330 4.320 -0.002 0.000 0.218 637 A C 2.107 179.595 177.584 -0.160 0.000 1.154 637 A CA 1.310 53.141 52.037 -0.343 0.000 0.679 637 A CB -0.300 18.229 19.000 -0.785 0.000 0.795 637 A HN 0.315 nan 8.150 nan 0.000 0.458 638 S N -0.761 114.903 115.700 -0.059 0.000 2.503 638 S HA 0.280 4.749 4.470 -0.002 0.000 0.217 638 S C 0.535 175.082 174.600 -0.087 0.000 0.999 638 S CA -0.197 58.028 58.200 0.041 0.000 0.914 638 S CB -0.146 63.093 63.200 0.066 0.000 0.782 638 S HN 0.466 nan 8.310 nan 0.000 0.520 639 L N 2.643 123.713 121.223 -0.255 0.000 2.350 639 L HA 0.336 4.675 4.340 -0.002 0.000 0.275 639 L C 0.389 177.198 176.870 -0.101 0.000 1.099 639 L CA -0.297 54.263 54.840 -0.466 0.000 0.808 639 L CB 0.657 42.436 42.059 -0.467 0.000 1.149 639 L HN 0.173 nan 8.230 nan 0.000 0.442 640 D N 0.064 120.521 120.400 0.094 0.000 2.615 640 D HA 0.036 4.674 4.640 -0.002 0.000 0.274 640 D C 0.832 177.195 176.300 0.105 0.000 1.512 640 D CA -0.315 53.751 54.000 0.109 0.000 0.803 640 D CB 0.226 41.101 40.800 0.125 0.000 1.182 640 D HN 0.350 nan 8.370 nan 0.000 0.473 641 R N 0.211 120.791 120.500 0.132 0.000 2.468 641 R HA 0.440 4.779 4.340 -0.002 0.000 0.280 641 R C 1.074 177.410 176.300 0.060 0.000 0.963 641 R CA 0.426 56.583 56.100 0.095 0.000 1.083 641 R CB 0.719 31.099 30.300 0.134 0.000 1.200 641 R HN 0.198 nan 8.270 nan 0.000 0.541 642 G N 1.452 110.272 108.800 0.034 0.000 2.159 642 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.256 642 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.256 642 G C -0.096 174.808 174.900 0.007 0.000 0.977 642 G CA 0.105 45.213 45.100 0.013 0.000 0.652 642 G HN 0.247 nan 8.290 nan 0.000 0.531 643 K N -0.017 120.390 120.400 0.011 0.000 2.340 643 K HA 0.491 4.810 4.320 -0.002 0.000 0.244 643 K C -0.270 176.308 176.600 -0.037 0.000 0.973 643 K CA -1.093 55.195 56.287 0.003 0.000 0.828 643 K CB 1.185 33.710 32.500 0.042 0.000 1.226 643 K HN 0.083 nan 8.250 nan 0.000 0.437 644 N N 0.980 119.654 118.700 -0.044 0.000 2.405 644 N HA 0.076 4.815 4.740 -0.002 0.000 0.269 644 N C 1.006 176.471 175.510 -0.074 0.000 1.249 644 N CA -0.439 52.568 53.050 -0.072 0.000 0.974 644 N CB 0.496 38.945 38.487 -0.064 0.000 1.204 644 N HN 0.403 nan 8.380 nan 0.000 0.565 645 L N 1.443 122.610 121.223 -0.093 0.000 2.013 645 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 645 L C 1.803 178.641 176.870 -0.053 0.000 1.073 645 L CA 2.015 56.804 54.840 -0.086 0.000 0.753 645 L CB -0.876 41.127 42.059 -0.092 0.000 0.890 645 L HN 0.670 nan 8.230 nan 0.000 0.432 646 D N -1.097 119.273 120.400 -0.050 0.000 2.149 646 D HA -0.255 4.384 4.640 -0.002 0.000 0.198 646 D C 1.761 178.042 176.300 -0.031 0.000 0.990 646 D CA 1.861 55.837 54.000 -0.040 0.000 0.839 646 D CB -0.581 40.196 40.800 -0.039 0.000 0.948 646 D HN 0.606 nan 8.370 nan 0.000 0.460 647 E N 0.132 120.318 120.200 -0.023 0.000 2.107 647 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 647 E C 2.089 178.693 176.600 0.006 0.000 0.982 647 E CA 0.705 57.099 56.400 -0.010 0.000 0.809 647 E CB 0.078 29.777 29.700 -0.002 0.000 0.756 647 E HN 0.266 nan 8.360 nan 0.000 0.459 648 E N 0.807 121.024 120.200 0.030 0.000 2.106 648 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 648 E C 2.175 178.796 176.600 0.036 0.000 0.984 648 E CA 0.600 57.062 56.400 0.103 0.000 0.806 648 E CB -0.120 29.675 29.700 0.159 0.000 0.750 648 E HN 0.340 nan 8.360 nan 0.000 0.458 649 I N 1.036 121.603 120.570 -0.005 0.000 2.151 649 I HA -0.335 3.834 4.170 -0.002 0.000 0.243 649 I C 2.496 178.566 176.117 -0.078 0.000 1.080 649 I CA 1.428 62.698 61.300 -0.049 0.000 1.339 649 I CB -0.227 37.744 38.000 -0.049 0.000 1.039 649 I HN -0.027 nan 8.210 nan 0.000 0.409 650 K N -0.335 120.028 120.400 -0.061 0.000 2.148 650 K HA -0.161 4.158 4.320 -0.002 0.000 0.204 650 K C 1.422 177.962 176.600 -0.099 0.000 1.050 650 K CA 1.264 57.510 56.287 -0.068 0.000 0.942 650 K CB -0.580 31.892 32.500 -0.047 0.000 0.724 650 K HN 0.401 nan 8.250 nan 0.000 0.446 651 D N -0.902 119.421 120.400 -0.128 0.000 2.363 651 D HA 0.090 4.729 4.640 -0.002 0.000 0.220 651 D C 1.070 177.120 176.300 -0.417 0.000 0.994 651 D CA 0.961 54.812 54.000 -0.249 0.000 0.890 651 D CB 0.118 40.762 40.800 -0.261 0.000 0.906 651 D HN 0.457 nan 8.370 nan 0.000 0.530 652 G N 0.402 109.035 108.800 -0.278 0.000 2.160 652 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.244 652 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.244 652 G C 0.481 175.305 174.900 -0.127 0.000 1.022 652 G CA 0.219 45.182 45.100 -0.229 0.000 0.741 652 G HN 0.527 nan 8.290 nan 0.000 0.508 653 H N -1.050 118.057 119.070 0.063 0.000 2.652 653 H HA 0.361 4.916 4.556 -0.002 0.000 0.274 653 H C 0.811 176.285 175.328 0.243 0.000 1.021 653 H CA -0.474 55.697 56.048 0.206 0.000 1.187 653 H CB 0.781 30.661 29.762 0.196 0.000 1.505 653 H HN 0.326 nan 8.280 nan 0.000 0.530 654 I N 1.398 121.999 120.570 0.051 0.000 2.378 654 I HA 0.196 4.365 4.170 -0.002 0.000 0.291 654 I C -0.708 175.208 176.117 -0.335 0.000 0.992 654 I CA -0.642 60.693 61.300 0.058 0.000 1.154 654 I CB 0.644 38.673 38.000 0.048 0.000 1.315 654 I HN 0.088 nan 8.210 nan 0.000 0.448 655 Y N 5.788 126.191 120.300 0.172 0.000 2.602 655 Y HA 0.708 5.257 4.550 -0.002 0.000 0.342 655 Y C -0.076 175.960 175.900 0.228 0.000 1.029 655 Y CA -0.851 57.325 58.100 0.128 0.000 1.080 655 Y CB 2.796 41.270 38.460 0.022 0.000 1.284 655 Y HN 0.428 nan 8.280 nan 0.000 0.485 656 I N 1.577 122.321 120.570 0.291 0.000 2.918 656 I HA 0.662 4.831 4.170 -0.002 0.000 0.301 656 I C -1.725 174.483 176.117 0.150 0.000 1.312 656 I CA -1.085 60.381 61.300 0.277 0.000 1.007 656 I CB 1.913 40.033 38.000 0.200 0.000 1.281 656 I HN 0.463 nan 8.210 nan 0.000 0.440 657 V N 2.042 122.037 119.914 0.135 0.000 2.604 657 V HA 0.727 4.846 4.120 -0.002 0.000 0.305 657 V C -1.325 174.687 176.094 -0.137 0.000 1.043 657 V CA -0.336 61.918 62.300 -0.077 0.000 0.888 657 V CB 1.690 33.474 31.823 -0.065 0.000 0.995 657 V HN 0.726 nan 8.190 nan 0.000 0.429 658 D N 2.964 123.188 120.400 -0.293 0.000 2.473 658 D HA 0.438 5.077 4.640 -0.002 0.000 0.253 658 D C -0.599 175.529 176.300 -0.287 0.000 1.233 658 D CA -0.529 53.352 54.000 -0.198 0.000 0.908 658 D CB 1.351 42.096 40.800 -0.093 0.000 1.170 658 D HN 0.499 nan 8.370 nan 0.000 0.558 659 F N 2.693 122.635 119.950 -0.013 0.000 2.777 659 F HA 0.214 4.740 4.527 -0.002 0.000 0.291 659 F C 2.216 178.086 175.800 0.117 0.000 1.187 659 F CA -0.291 57.735 58.000 0.043 0.000 1.406 659 F CB 0.331 39.358 39.000 0.045 0.000 0.982 659 F HN 0.314 nan 8.300 nan 0.000 0.509 660 K N 0.222 120.733 120.400 0.185 0.000 2.173 660 K HA -0.205 4.114 4.320 -0.002 0.000 0.207 660 K C 2.230 178.958 176.600 0.213 0.000 1.046 660 K CA 1.299 57.679 56.287 0.154 0.000 0.929 660 K CB -0.282 32.272 32.500 0.090 0.000 0.720 660 K HN 0.303 nan 8.250 nan 0.000 0.453 661 V N 1.389 121.480 119.914 0.295 0.000 2.546 661 V HA -0.210 3.909 4.120 -0.002 0.000 0.254 661 V C 1.868 178.245 176.094 0.471 0.000 1.076 661 V CA 1.534 64.049 62.300 0.357 0.000 1.087 661 V CB -0.192 31.875 31.823 0.406 0.000 0.674 661 V HN 0.352 nan 8.190 nan 0.000 0.470 662 L N -0.414 121.074 121.223 0.442 0.000 2.478 662 L HA 0.057 4.396 4.340 -0.002 0.000 0.223 662 L C 0.869 177.843 176.870 0.173 0.000 1.140 662 L CA -0.082 54.932 54.840 0.289 0.000 0.842 662 L CB -0.082 42.087 42.059 0.183 0.000 0.953 662 L HN 0.107 nan 8.230 nan 0.000 0.452 663 V N 1.024 121.031 119.914 0.154 0.000 2.644 663 V HA 0.065 4.184 4.120 -0.002 0.000 0.305 663 V C 1.424 177.571 176.094 0.088 0.000 1.053 663 V CA 1.308 63.656 62.300 0.079 0.000 1.186 663 V CB 0.186 32.046 31.823 0.061 0.000 0.895 663 V HN 0.644 nan 8.190 nan 0.000 0.490 664 G N 3.362 112.190 108.800 0.047 0.000 2.195 664 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.246 664 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.246 664 G C 0.447 175.399 174.900 0.085 0.000 0.984 664 G CA 0.158 45.294 45.100 0.059 0.000 0.633 664 G HN 1.631 nan 8.290 nan 0.000 0.525 665 A N -0.080 122.797 122.820 0.096 0.000 2.511 665 A HA 0.584 4.903 4.320 -0.002 0.000 0.242 665 A C 0.486 178.130 177.584 0.100 0.000 1.069 665 A CA 1.214 53.310 52.037 0.099 0.000 0.763 665 A CB 0.511 19.522 19.000 0.019 0.000 1.001 665 A HN 0.946 nan 8.150 nan 0.000 0.498 666 K N 2.088 122.544 120.400 0.093 0.000 2.293 666 K HA 0.447 4.766 4.320 -0.002 0.000 0.267 666 K C -0.140 176.502 176.600 0.071 0.000 1.010 666 K CA -0.015 56.321 56.287 0.082 0.000 0.875 666 K CB 0.746 33.280 32.500 0.055 0.000 1.106 666 K HN 0.702 nan 8.250 nan 0.000 0.450 667 S N 3.206 118.944 115.700 0.062 0.000 2.654 667 S HA 0.315 4.784 4.470 -0.002 0.000 0.283 667 S C -0.326 174.279 174.600 0.008 0.000 1.180 667 S CA -0.808 57.415 58.200 0.037 0.000 1.021 667 S CB 0.302 63.508 63.200 0.011 0.000 1.018 667 S HN 0.539 nan 8.310 nan 0.000 0.532 668 Y N 1.334 121.586 120.300 -0.080 0.000 2.805 668 Y HA 0.307 4.856 4.550 -0.002 0.000 0.331 668 Y C 1.591 177.412 175.900 -0.131 0.000 1.241 668 Y CA 1.931 59.981 58.100 -0.084 0.000 1.546 668 Y CB -0.262 38.147 38.460 -0.086 0.000 1.248 668 Y HN 1.243 nan 8.280 nan 0.000 0.559 669 G N 2.387 111.025 108.800 -0.271 0.000 2.213 669 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.236 669 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.236 669 G C 0.872 175.688 174.900 -0.141 0.000 0.991 669 G CA 0.377 45.390 45.100 -0.145 0.000 0.629 669 G HN 1.987 nan 8.290 nan 0.000 0.517 670 G N -1.225 107.492 108.800 -0.139 0.000 2.284 670 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.201 670 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.201 670 G C -1.296 173.581 174.900 -0.039 0.000 0.998 670 G CA 0.348 45.398 45.100 -0.083 0.000 0.651 670 G HN 1.025 nan 8.290 nan 0.000 0.489 671 P HA 0.477 nan 4.420 nan 0.000 0.265 671 P C -0.157 177.267 177.300 0.207 0.000 1.193 671 P CA 0.084 63.204 63.100 0.033 0.000 0.765 671 P CB 1.491 33.013 31.700 -0.297 0.000 0.823 672 V N 4.723 124.810 119.914 0.288 0.000 2.409 672 V HA 0.190 4.309 4.120 -0.002 0.000 0.291 672 V C 0.118 176.294 176.094 0.138 0.000 1.020 672 V CA -0.863 61.558 62.300 0.201 0.000 0.848 672 V CB 1.526 33.412 31.823 0.106 0.000 0.990 672 V HN 0.388 nan 8.190 nan 0.000 0.430 673 L N 5.810 127.038 121.223 0.007 0.000 2.410 673 L HA 0.367 4.706 4.340 -0.002 0.000 0.273 673 L C 0.303 177.049 176.870 -0.208 0.000 1.144 673 L CA 0.821 55.452 54.840 -0.348 0.000 0.863 673 L CB 0.257 42.194 42.059 -0.204 0.000 1.140 673 L HN 0.730 nan 8.230 nan 0.000 0.463 674 E N 1.897 121.933 120.200 -0.274 0.000 2.281 674 E HA 0.209 4.558 4.350 -0.002 0.000 0.257 674 E C 0.252 176.782 176.600 -0.116 0.000 0.971 674 E CA -0.266 56.057 56.400 -0.129 0.000 0.839 674 E CB 0.792 30.442 29.700 -0.083 0.000 1.238 674 E HN 0.694 nan 8.360 nan 0.000 0.412 675 D N 0.781 121.147 120.400 -0.057 0.000 2.182 675 D HA -0.201 4.438 4.640 -0.002 0.000 0.201 675 D C 1.618 177.889 176.300 -0.049 0.000 0.986 675 D CA 1.332 55.309 54.000 -0.037 0.000 0.847 675 D CB -0.430 40.363 40.800 -0.012 0.000 0.942 675 D HN 0.455 nan 8.370 nan 0.000 0.467 676 I N -3.582 116.955 120.570 -0.055 0.000 3.428 676 I HA 0.464 4.633 4.170 -0.002 0.000 0.286 676 I C 1.440 177.509 176.117 -0.080 0.000 1.287 676 I CA 0.373 61.645 61.300 -0.046 0.000 1.396 676 I CB 0.178 38.165 38.000 -0.021 0.000 1.062 676 I HN 0.279 nan 8.210 nan 0.000 0.471 677 G N 0.081 108.784 108.800 -0.162 0.000 2.893 677 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.222 677 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.222 677 G C -0.741 173.901 174.900 -0.430 0.000 1.345 677 G CA -0.220 44.715 45.100 -0.274 0.000 1.129 677 G HN 0.300 nan 8.290 nan 0.000 0.560 678 Y N 1.933 122.243 120.300 0.017 0.000 2.462 678 Y HA 0.668 5.217 4.550 -0.002 0.000 0.346 678 Y C 0.842 176.773 175.900 0.052 0.000 0.976 678 Y CA 0.033 58.174 58.100 0.068 0.000 1.044 678 Y CB 1.721 40.264 38.460 0.139 0.000 1.230 678 Y HN 0.950 nan 8.280 nan 0.000 0.455 690 D N 1.654 122.066 120.400 0.020 0.000 2.435 690 D HA 0.479 5.118 4.640 -0.002 0.000 0.230 690 D C -0.595 175.749 176.300 0.073 0.000 1.215 690 D CA 0.507 54.512 54.000 0.008 0.000 0.947 690 D CB -0.355 40.438 40.800 -0.011 0.000 1.048 690 D HN 0.388 nan 8.370 nan 0.000 0.512 691 I N 3.629 124.185 120.570 -0.024 0.000 2.436 691 I HA 0.410 4.579 4.170 -0.002 0.000 0.289 691 I C 0.486 176.467 176.117 -0.226 0.000 1.010 691 I CA -0.774 60.459 61.300 -0.112 0.000 1.098 691 I CB 1.683 39.610 38.000 -0.121 0.000 1.266 691 I HN -0.039 nan 8.210 nan 0.000 0.434 692 R N 4.765 125.061 120.500 -0.340 0.000 2.854 692 R HA 0.724 5.063 4.340 -0.002 0.000 0.271 692 R C -1.668 174.308 176.300 -0.540 0.000 0.996 692 R CA -0.984 54.954 56.100 -0.271 0.000 0.961 692 R CB 2.295 32.536 30.300 -0.099 0.000 1.182 692 R HN 0.397 nan 8.270 nan 0.000 0.479 693 Y N -0.648 119.649 120.300 -0.005 0.000 2.512 693 Y HA 0.491 5.040 4.550 -0.002 0.000 0.348 693 Y C -0.046 176.019 175.900 0.275 0.000 0.990 693 Y CA -0.610 57.539 58.100 0.081 0.000 1.033 693 Y CB 2.051 40.586 38.460 0.125 0.000 1.259 693 Y HN 0.535 nan 8.280 nan 0.000 0.461 694 C N 0.986 120.653 119.300 0.611 0.000 3.205 694 C HA 1.002 5.461 4.460 -0.002 0.000 0.372 694 C C -0.823 174.511 174.990 0.574 0.000 1.892 694 C CA -0.086 59.218 59.018 0.476 0.000 1.516 694 C CB 1.235 29.110 27.740 0.225 0.000 2.371 694 C HN 1.004 nan 8.230 nan 0.000 0.468 695 A N -0.298 122.721 122.820 0.332 0.000 2.610 695 A HA 0.821 5.140 4.320 -0.002 0.000 0.291 695 A C -1.244 176.412 177.584 0.119 0.000 1.086 695 A CA 0.278 52.440 52.037 0.209 0.000 0.677 695 A CB 0.718 19.893 19.000 0.292 0.000 1.278 695 A HN 1.946 nan 8.150 nan 0.000 0.414 696 A N 1.909 124.782 122.820 0.087 0.000 3.064 696 A HA 0.711 5.030 4.320 -0.002 0.000 0.339 696 A C -2.784 174.880 177.584 0.134 0.000 1.078 696 A CA -1.387 50.737 52.037 0.145 0.000 0.869 696 A CB -0.095 18.976 19.000 0.119 0.000 1.067 696 A HN 0.462 nan 8.150 nan 0.000 0.480 697 P HA 0.551 nan 4.420 nan 0.000 0.278 697 P C -0.705 176.638 177.300 0.072 0.000 1.258 697 P CA -0.328 62.840 63.100 0.113 0.000 0.811 697 P CB 1.210 33.001 31.700 0.152 0.000 1.063 698 L N 0.556 121.651 121.223 -0.213 0.000 2.334 698 L HA 0.802 5.141 4.340 -0.002 0.000 0.273 698 L C 0.206 176.826 176.870 -0.418 0.000 1.013 698 L CA -0.548 54.004 54.840 -0.480 0.000 0.816 698 L CB 1.625 42.989 42.059 -1.159 0.000 1.278 698 L HN 0.425 nan 8.230 nan 0.000 0.431 699 A N 2.313 125.063 122.820 -0.116 0.000 2.455 699 A HA 0.817 5.136 4.320 -0.002 0.000 0.300 699 A C -1.752 175.917 177.584 0.141 0.000 1.040 699 A CA -0.428 51.642 52.037 0.056 0.000 0.697 699 A CB 1.521 20.517 19.000 -0.008 0.000 1.265 699 A HN 0.518 nan 8.150 nan 0.000 0.407 700 L N 1.568 122.855 121.223 0.107 0.000 2.325 700 L HA 0.916 5.255 4.340 -0.002 0.000 0.278 700 L C -1.420 175.327 176.870 -0.204 0.000 1.023 700 L CA -0.293 54.613 54.840 0.110 0.000 0.811 700 L CB 1.103 43.225 42.059 0.105 0.000 1.249 700 L HN 0.613 nan 8.230 nan 0.000 0.431 701 F N 3.445 123.498 119.950 0.172 0.000 2.588 701 F HA 0.492 5.018 4.527 -0.002 0.000 0.314 701 F C -1.171 174.798 175.800 0.283 0.000 1.069 701 F CA -0.593 57.517 58.000 0.183 0.000 0.931 701 F CB 1.767 40.819 39.000 0.087 0.000 1.260 701 F HN 0.356 nan 8.300 nan 0.000 0.465 702 Y N 1.427 121.916 120.300 0.314 0.000 2.421 702 Y HA 0.682 5.230 4.550 -0.002 0.000 0.339 702 Y C -1.564 174.449 175.900 0.188 0.000 0.996 702 Y CA -1.515 56.722 58.100 0.229 0.000 1.046 702 Y CB 1.453 39.992 38.460 0.131 0.000 1.226 702 Y HN 0.349 nan 8.280 nan 0.000 0.445 703 V N 7.757 127.474 119.914 -0.327 0.000 2.387 703 V HA 0.123 4.242 4.120 -0.002 0.000 0.260 703 V C 0.092 175.542 176.094 -1.074 0.000 1.054 703 V CA -0.486 61.519 62.300 -0.493 0.000 0.967 703 V CB -0.632 31.065 31.823 -0.210 0.000 1.036 703 V HN 0.827 nan 8.190 nan 0.000 0.481 704 N N 5.376 123.586 118.700 -0.816 0.000 2.327 704 N HA 0.109 4.848 4.740 -0.002 0.000 0.257 704 N C 1.053 176.307 175.510 -0.426 0.000 1.281 704 N CA -0.535 52.117 53.050 -0.664 0.000 0.942 704 N CB 0.413 38.778 38.487 -0.203 0.000 1.199 704 N HN 0.598 nan 8.380 nan 0.000 0.532 705 K N -0.535 119.725 120.400 -0.233 0.000 2.360 705 K HA -0.037 4.282 4.320 -0.002 0.000 0.201 705 K C 1.113 177.575 176.600 -0.229 0.000 1.046 705 K CA 1.145 57.315 56.287 -0.195 0.000 0.945 705 K CB -0.405 32.042 32.500 -0.088 0.000 0.750 705 K HN 0.470 nan 8.250 nan 0.000 0.464 706 L N 0.544 121.569 121.223 -0.329 0.000 2.591 706 L HA 0.187 4.526 4.340 -0.002 0.000 0.228 706 L C 0.943 177.508 176.870 -0.509 0.000 1.133 706 L CA 0.422 54.993 54.840 -0.448 0.000 0.880 706 L CB -0.050 41.617 42.059 -0.653 0.000 1.033 706 L HN 0.635 nan 8.230 nan 0.000 0.450 707 G N -0.339 108.223 108.800 -0.396 0.000 2.141 707 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.242 707 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.242 707 G C 0.023 174.826 174.900 -0.161 0.000 0.982 707 G CA -0.223 44.727 45.100 -0.251 0.000 0.662 707 G HN 0.551 nan 8.290 nan 0.000 0.527 708 H N -0.958 118.014 119.070 -0.165 0.000 2.548 708 H HA 0.492 5.047 4.556 -0.002 0.000 0.331 708 H C 0.216 175.449 175.328 -0.158 0.000 1.093 708 H CA -0.965 54.987 56.048 -0.159 0.000 1.367 708 H CB 1.799 31.459 29.762 -0.169 0.000 1.455 708 H HN 0.174 nan 8.280 nan 0.000 0.519 709 L N 4.398 125.622 121.223 0.002 0.000 2.325 709 L HA 0.144 4.483 4.340 -0.002 0.000 0.284 709 L C -0.868 176.102 176.870 0.166 0.000 1.089 709 L CA 0.069 54.912 54.840 0.005 0.000 0.836 709 L CB 0.042 42.026 42.059 -0.125 0.000 1.184 709 L HN 0.584 nan 8.230 nan 0.000 0.444 710 M N 7.667 127.410 119.600 0.238 0.000 2.336 710 M HA 0.470 4.949 4.480 -0.002 0.000 0.342 710 M C -2.437 174.100 176.300 0.395 0.000 1.128 710 M CA -2.371 53.112 55.300 0.305 0.000 1.016 710 M CB 1.479 34.223 32.600 0.240 0.000 1.665 710 M HN 0.330 nan 8.290 nan 0.000 0.445 711 P HA 0.236 nan 4.420 nan 0.000 0.282 711 P C 0.248 177.616 177.300 0.113 0.000 1.274 711 P CA -0.038 63.098 63.100 0.060 0.000 0.770 711 P CB 0.337 32.248 31.700 0.352 0.000 0.867 712 I N 0.604 121.164 120.570 -0.018 0.000 4.323 712 I HA 0.596 4.764 4.170 -0.002 0.000 0.328 712 I C 0.266 176.352 176.117 -0.051 0.000 1.310 712 I CA -0.317 60.962 61.300 -0.034 0.000 1.186 712 I CB 0.638 38.646 38.000 0.013 0.000 1.130 712 I HN 0.169 nan 8.210 nan 0.000 0.411 713 A N 1.529 124.384 122.820 0.058 0.000 2.566 713 A HA 0.818 5.137 4.320 -0.002 0.000 0.297 713 A C -1.317 176.491 177.584 0.373 0.000 1.059 713 A CA -0.364 51.776 52.037 0.172 0.000 0.691 713 A CB 1.417 20.406 19.000 -0.019 0.000 1.282 713 A HN 0.231 nan 8.150 nan 0.000 0.401 714 I N 1.089 121.961 120.570 0.503 0.000 2.582 714 I HA 0.440 4.608 4.170 -0.002 0.000 0.292 714 I C -0.401 176.020 176.117 0.507 0.000 1.066 714 I CA -0.354 61.206 61.300 0.433 0.000 1.053 714 I CB 2.374 40.562 38.000 0.313 0.000 1.241 714 I HN 0.790 nan 8.210 nan 0.000 0.421 715 Q N 5.488 125.469 119.800 0.301 0.000 2.341 715 Q HA 0.467 4.805 4.340 -0.002 0.000 0.268 715 Q C 0.131 176.211 176.000 0.133 0.000 1.013 715 Q CA -0.492 55.460 55.803 0.248 0.000 0.798 715 Q CB 1.909 30.742 28.738 0.158 0.000 1.253 715 Q HN 0.734 nan 8.270 nan 0.000 0.457 716 I N 2.306 123.000 120.570 0.207 0.000 2.394 716 I HA -0.143 4.026 4.170 -0.002 0.000 0.251 716 I C 0.744 176.865 176.117 0.007 0.000 1.136 716 I CA 0.824 62.172 61.300 0.079 0.000 1.425 716 I CB 0.014 37.973 38.000 -0.069 0.000 1.079 716 I HN 0.554 nan 8.210 nan 0.000 0.425 717 N N -0.925 117.773 118.700 -0.003 0.000 2.761 717 N HA 0.215 4.954 4.740 -0.002 0.000 0.283 717 N C 0.316 175.814 175.510 -0.020 0.000 1.377 717 N CA -0.528 52.505 53.050 -0.028 0.000 0.791 717 N CB 1.212 39.654 38.487 -0.074 0.000 1.540 717 N HN -0.092 nan 8.380 nan 0.000 0.539 718 Q N 0.267 120.056 119.800 -0.019 0.000 2.187 718 Q HA -0.034 4.305 4.340 -0.002 0.000 0.199 718 Q C -0.191 175.811 176.000 0.004 0.000 0.957 718 Q CA 1.093 56.890 55.803 -0.009 0.000 0.857 718 Q CB 0.043 28.783 28.738 0.005 0.000 0.929 718 Q HN 0.489 nan 8.270 nan 0.000 0.453 719 E N 2.314 122.515 120.200 0.002 0.000 2.081 719 E HA 0.186 4.535 4.350 -0.002 0.000 0.276 719 E C -2.446 174.164 176.600 0.017 0.000 0.950 719 E CA -2.734 53.673 56.400 0.011 0.000 0.776 719 E CB 1.130 30.832 29.700 0.003 0.000 1.094 719 E HN -0.071 nan 8.360 nan 0.000 0.402 720 P HA 0.482 nan 4.420 nan 0.000 0.276 720 P C -0.163 177.145 177.300 0.013 0.000 1.244 720 P CA -0.233 62.887 63.100 0.034 0.000 0.801 720 P CB 1.516 33.250 31.700 0.057 0.000 1.006 721 G N 0.848 109.647 108.800 -0.003 0.000 2.324 721 G HA2 0.233 4.192 3.960 -0.002 0.000 0.293 721 G HA3 0.233 4.192 3.960 -0.002 0.000 0.293 721 G C -2.728 172.152 174.900 -0.033 0.000 1.297 721 G CA -0.683 44.410 45.100 -0.012 0.000 0.853 721 G HN 0.166 nan 8.290 nan 0.000 0.535 722 P HA 0.057 nan 4.420 nan 0.000 0.223 722 P C 0.935 178.210 177.300 -0.041 0.000 1.151 722 P CA 1.112 64.183 63.100 -0.048 0.000 0.787 722 P CB 0.279 31.961 31.700 -0.031 0.000 0.788 723 E N -0.973 119.219 120.200 -0.014 0.000 2.478 723 E HA -0.002 4.347 4.350 -0.002 0.000 0.194 723 E C 0.407 177.020 176.600 0.020 0.000 1.045 723 E CA 0.152 56.557 56.400 0.009 0.000 0.868 723 E CB -0.202 29.509 29.700 0.018 0.000 0.885 723 E HN 0.129 nan 8.360 nan 0.000 0.505 724 N N 1.072 119.770 118.700 -0.003 0.000 2.726 724 N HA 0.113 4.852 4.740 -0.002 0.000 0.253 724 N C -2.789 172.700 175.510 -0.035 0.000 1.530 724 N CA -1.858 51.206 53.050 0.022 0.000 0.772 724 N CB 0.886 39.384 38.487 0.018 0.000 1.220 724 N HN -0.129 nan 8.380 nan 0.000 0.508 725 P HA 0.382 nan 4.420 nan 0.000 0.306 725 P C -0.257 176.799 177.300 -0.406 0.000 1.309 725 P CA -0.549 62.353 63.100 -0.330 0.000 0.759 725 P CB 1.677 33.064 31.700 -0.522 0.000 1.314 726 I N -0.186 120.159 120.570 -0.374 0.000 2.342 726 I HA 0.188 4.357 4.170 -0.002 0.000 0.291 726 I C -0.212 175.723 176.117 -0.305 0.000 1.010 726 I CA -0.341 60.799 61.300 -0.266 0.000 1.308 726 I CB 0.235 37.982 38.000 -0.422 0.000 1.400 726 I HN 0.244 nan 8.210 nan 0.000 0.488 727 W N 5.007 126.385 121.300 0.130 0.000 2.570 727 W HA 0.608 5.267 4.660 -0.002 0.000 0.337 727 W C 0.318 176.942 176.519 0.175 0.000 1.067 727 W CA -0.448 57.020 57.345 0.204 0.000 1.229 727 W CB 1.566 31.225 29.460 0.331 0.000 1.355 727 W HN 0.404 nan 8.180 nan 0.000 0.555 728 T N -1.621 113.030 114.554 0.161 0.000 2.883 728 T HA 0.406 4.755 4.350 -0.002 0.000 0.296 728 T C -2.313 171.615 174.700 -1.287 0.000 1.117 728 T CA -2.287 59.532 62.100 -0.469 0.000 1.006 728 T CB 2.111 70.865 68.868 -0.191 0.000 1.191 728 T HN 0.043 nan 8.240 nan 0.000 0.508 729 P HA -0.017 nan 4.420 nan 0.000 0.223 729 P C 0.518 177.119 177.300 -1.164 0.000 1.144 729 P CA 1.181 63.012 63.100 -2.116 0.000 0.783 729 P CB -0.321 30.531 31.700 -1.414 0.000 0.771 730 H N -1.518 117.268 119.070 -0.473 0.000 2.524 730 H HA 0.125 4.680 4.556 -0.002 0.000 0.280 730 H C 0.500 175.759 175.328 -0.115 0.000 1.018 730 H CA -0.322 55.590 56.048 -0.226 0.000 1.165 730 H CB -0.331 29.324 29.762 -0.178 0.000 1.411 730 H HN 0.004 nan 8.280 nan 0.000 0.569 731 E N 1.399 121.577 120.200 -0.036 0.000 2.568 731 E HA -0.120 4.228 4.350 -0.002 0.000 0.262 731 E C 0.894 177.546 176.600 0.088 0.000 0.961 731 E CA 0.379 56.840 56.400 0.102 0.000 0.945 731 E CB 0.574 30.413 29.700 0.232 0.000 0.924 731 E HN 0.605 nan 8.360 nan 0.000 0.467 732 E N 1.641 121.901 120.200 0.100 0.000 2.077 732 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 732 E C 0.561 177.217 176.600 0.093 0.000 0.989 732 E CA 0.767 57.215 56.400 0.080 0.000 0.800 732 E CB 0.076 29.821 29.700 0.075 0.000 0.746 732 E HN 0.230 nan 8.360 nan 0.000 0.452 733 N N 1.159 119.941 118.700 0.137 0.000 2.462 733 N HA -0.036 4.703 4.740 -0.002 0.000 0.242 733 N C 0.510 176.098 175.510 0.131 0.000 1.010 733 N CA -0.082 53.058 53.050 0.150 0.000 0.939 733 N CB 0.762 39.374 38.487 0.209 0.000 1.127 733 N HN 0.122 nan 8.380 nan 0.000 0.509 734 E N 2.629 122.839 120.200 0.016 0.000 2.160 734 E HA -0.273 4.076 4.350 -0.002 0.000 0.195 734 E C 0.362 176.959 176.600 -0.004 0.000 0.991 734 E CA 1.264 57.649 56.400 -0.025 0.000 0.810 734 E CB -0.320 29.294 29.700 -0.144 0.000 0.742 734 E HN 0.619 nan 8.360 nan 0.000 0.466 735 H N 0.900 120.061 119.070 0.152 0.000 2.457 735 H HA -0.050 4.505 4.556 -0.002 0.000 0.294 735 H C 1.306 176.692 175.328 0.097 0.000 1.064 735 H CA 1.418 57.551 56.048 0.142 0.000 1.330 735 H CB -0.026 29.821 29.762 0.143 0.000 1.395 735 H HN 0.310 nan 8.280 nan 0.000 0.541 736 D N 0.201 120.731 120.400 0.217 0.000 2.178 736 D HA -0.160 4.479 4.640 -0.002 0.000 0.202 736 D C 2.104 178.409 176.300 0.009 0.000 0.974 736 D CA 0.421 54.473 54.000 0.088 0.000 0.841 736 D CB -0.394 40.597 40.800 0.318 0.000 0.953 736 D HN 0.514 nan 8.370 nan 0.000 0.478 737 W N 0.638 121.904 121.300 -0.056 0.000 2.409 737 W HA -0.166 4.493 4.660 -0.002 0.000 0.299 737 W C 1.959 178.330 176.519 -0.248 0.000 1.203 737 W CA 0.394 57.666 57.345 -0.121 0.000 1.298 737 W CB -0.111 29.289 29.460 -0.100 0.000 1.127 737 W HN -0.082 nan 8.180 nan 0.000 0.528 738 M N 1.107 120.539 119.600 -0.281 0.000 2.086 738 M HA -0.241 4.238 4.480 -0.002 0.000 0.261 738 M C 2.284 178.205 176.300 -0.633 0.000 1.067 738 M CA 2.106 57.065 55.300 -0.570 0.000 1.116 738 M CB -1.004 31.480 32.600 -0.194 0.000 1.348 738 M HN 0.020 nan 8.290 nan 0.000 0.407 739 M N 0.023 119.497 119.600 -0.209 0.000 2.108 739 M HA -0.042 4.437 4.480 -0.002 0.000 0.261 739 M C 2.017 178.241 176.300 -0.127 0.000 1.066 739 M CA 2.083 57.367 55.300 -0.026 0.000 1.107 739 M CB -0.881 31.749 32.600 0.049 0.000 1.356 739 M HN 0.348 nan 8.290 nan 0.000 0.406 740 A N -0.286 122.305 122.820 -0.382 0.000 1.902 740 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 740 A C 2.195 179.584 177.584 -0.325 0.000 1.181 740 A CA 1.991 53.805 52.037 -0.371 0.000 0.623 740 A CB -0.684 18.021 19.000 -0.491 0.000 0.818 740 A HN 0.584 nan 8.150 nan 0.000 0.443 741 K N -1.223 118.739 120.400 -0.729 0.000 2.097 741 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 741 K C 1.657 178.109 176.600 -0.247 0.000 1.049 741 K CA 1.609 57.426 56.287 -0.784 0.000 0.933 741 K CB -0.357 31.233 32.500 -1.516 0.000 0.717 741 K HN 0.626 nan 8.250 nan 0.000 0.442 742 F N -1.065 118.763 119.950 -0.203 0.000 2.234 742 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 742 F C 1.952 177.623 175.800 -0.215 0.000 1.087 742 F CA 0.328 58.213 58.000 -0.192 0.000 1.340 742 F CB -0.183 38.639 39.000 -0.295 0.000 1.031 742 F HN 0.129 nan 8.300 nan 0.000 0.500 743 W N -0.229 121.123 121.300 0.087 0.000 2.388 743 W HA -0.155 4.504 4.660 -0.002 0.000 0.294 743 W C 2.255 178.796 176.519 0.036 0.000 1.212 743 W CA 0.326 57.698 57.345 0.046 0.000 1.271 743 W CB -0.499 28.958 29.460 -0.005 0.000 1.126 743 W HN -0.039 nan 8.180 nan 0.000 0.535 744 L N 0.661 122.043 121.223 0.266 0.000 2.046 744 L HA 0.022 4.361 4.340 -0.002 0.000 0.208 744 L C 2.304 179.273 176.870 0.165 0.000 1.077 744 L CA 2.495 57.478 54.840 0.238 0.000 0.747 744 L CB -1.403 40.891 42.059 0.391 0.000 0.896 744 L HN 0.006 nan 8.230 nan 0.000 0.432 745 G N -1.295 107.640 108.800 0.226 0.000 2.418 745 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 745 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 745 G C 1.674 176.610 174.900 0.060 0.000 1.158 745 G CA 0.954 46.149 45.100 0.158 0.000 0.771 745 G HN 0.330 nan 8.290 nan 0.000 0.545 746 V N 1.109 121.038 119.914 0.025 0.000 2.427 746 V HA 0.030 4.148 4.120 -0.002 0.000 0.248 746 V C 3.143 179.228 176.094 -0.016 0.000 1.051 746 V CA 2.267 64.564 62.300 -0.005 0.000 1.048 746 V CB -0.458 31.325 31.823 -0.067 0.000 0.666 746 V HN 0.442 nan 8.190 nan 0.000 0.456 747 A N -0.722 122.044 122.820 -0.090 0.000 1.858 747 A HA -0.261 4.058 4.320 -0.002 0.000 0.216 747 A C 2.242 179.562 177.584 -0.440 0.000 1.190 747 A CA 1.943 53.799 52.037 -0.302 0.000 0.617 747 A CB -0.757 17.910 19.000 -0.557 0.000 0.827 747 A HN 0.650 nan 8.150 nan 0.000 0.443 748 E N -0.025 119.859 120.200 -0.527 0.000 2.070 748 E HA -0.188 4.161 4.350 -0.002 0.000 0.197 748 E C 2.206 178.920 176.600 0.190 0.000 1.004 748 E CA 1.577 57.888 56.400 -0.148 0.000 0.805 748 E CB -0.101 29.594 29.700 -0.009 0.000 0.744 748 E HN 0.573 nan 8.360 nan 0.000 0.451 749 S N 0.698 116.507 115.700 0.181 0.000 2.356 749 S HA -0.147 4.322 4.470 -0.002 0.000 0.223 749 S C 1.671 176.430 174.600 0.265 0.000 1.032 749 S CA 1.497 59.896 58.200 0.331 0.000 1.005 749 S CB -0.378 63.003 63.200 0.301 0.000 0.867 749 S HN 0.320 nan 8.310 nan 0.000 0.449 750 N N 0.822 119.606 118.700 0.140 0.000 2.142 750 N HA 0.008 4.747 4.740 -0.002 0.000 0.186 750 N C 1.434 177.059 175.510 0.192 0.000 1.023 750 N CA 0.985 54.080 53.050 0.075 0.000 0.852 750 N CB -0.385 38.060 38.487 -0.070 0.000 0.998 750 N HN 0.379 nan 8.380 nan 0.000 0.424 751 F N 1.248 121.286 119.950 0.146 0.000 2.095 751 F HA -0.262 4.264 4.527 -0.002 0.000 0.298 751 F C 2.637 178.658 175.800 0.369 0.000 1.104 751 F CA 1.682 59.926 58.000 0.407 0.000 1.232 751 F CB -0.328 39.010 39.000 0.564 0.000 0.987 751 F HN 0.255 nan 8.300 nan 0.000 0.475 752 H N 0.081 119.487 119.070 0.560 0.000 2.290 752 H HA -0.187 4.368 4.556 -0.002 0.000 0.298 752 H C 2.059 177.535 175.328 0.247 0.000 1.087 752 H CA 2.245 58.514 56.048 0.368 0.000 1.291 752 H CB -0.392 29.510 29.762 0.233 0.000 1.369 752 H HN 0.419 nan 8.280 nan 0.000 0.492 753 Q N 0.005 119.776 119.800 -0.049 0.000 2.079 753 Q HA -0.050 4.289 4.340 -0.002 0.000 0.200 753 Q C 2.744 178.712 176.000 -0.054 0.000 0.974 753 Q CA 1.338 57.057 55.803 -0.139 0.000 0.840 753 Q CB 0.314 29.042 28.738 -0.017 0.000 0.898 753 Q HN 0.483 nan 8.270 nan 0.000 0.430 754 L N -0.363 120.893 121.223 0.056 0.000 2.221 754 L HA -0.015 4.324 4.340 -0.002 0.000 0.202 754 L C 2.062 178.939 176.870 0.011 0.000 1.074 754 L CA 0.552 55.450 54.840 0.096 0.000 0.795 754 L CB -0.183 42.069 42.059 0.321 0.000 0.960 754 L HN 0.203 nan 8.230 nan 0.000 0.458 755 N N -0.303 118.375 118.700 -0.036 0.000 2.319 755 N HA -0.098 4.641 4.740 -0.002 0.000 0.189 755 N C 1.736 177.138 175.510 -0.180 0.000 1.042 755 N CA 1.866 54.761 53.050 -0.257 0.000 0.879 755 N CB -0.207 37.898 38.487 -0.637 0.000 1.052 755 N HN -0.051 nan 8.380 nan 0.000 0.446 756 T N -0.365 114.107 114.554 -0.137 0.000 2.720 756 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 756 T C 1.599 176.352 174.700 0.088 0.000 1.037 756 T CA 1.527 63.644 62.100 0.029 0.000 1.144 756 T CB -0.462 68.535 68.868 0.214 0.000 0.864 756 T HN 0.429 nan 8.240 nan 0.000 0.444 757 H N -0.355 118.648 119.070 -0.112 0.000 2.297 757 H HA 0.135 4.689 4.556 -0.002 0.000 0.317 757 H C 2.339 177.726 175.328 0.097 0.000 1.062 757 H CA 0.595 56.618 56.048 -0.040 0.000 1.431 757 H CB -0.177 29.435 29.762 -0.249 0.000 1.452 757 H HN 0.155 nan 8.280 nan 0.000 0.565 758 L N 1.055 122.132 121.223 -0.243 0.000 1.994 758 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 758 L C 2.460 179.291 176.870 -0.064 0.000 1.071 758 L CA 1.412 56.087 54.840 -0.275 0.000 0.745 758 L CB -0.970 40.928 42.059 -0.269 0.000 0.892 758 L HN 0.402 nan 8.230 nan 0.000 0.431 759 L N -0.331 120.855 121.223 -0.061 0.000 2.005 759 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 759 L C 2.550 179.433 176.870 0.020 0.000 1.072 759 L CA 1.728 56.535 54.840 -0.055 0.000 0.744 759 L CB -0.543 41.455 42.059 -0.102 0.000 0.895 759 L HN 0.216 nan 8.230 nan 0.000 0.433 760 R N -1.270 119.253 120.500 0.039 0.000 2.297 760 R HA 0.034 4.373 4.340 -0.002 0.000 0.197 760 R C 1.466 177.897 176.300 0.217 0.000 0.943 760 R CA 0.936 57.091 56.100 0.092 0.000 1.038 760 R CB -0.157 30.118 30.300 -0.042 0.000 0.957 760 R HN 0.671 nan 8.270 nan 0.000 0.484 761 T N -3.037 111.649 114.554 0.221 0.000 3.556 761 T HA 0.055 4.404 4.350 -0.002 0.000 0.204 761 T C 1.599 176.399 174.700 0.167 0.000 0.896 761 T CA -0.209 62.033 62.100 0.237 0.000 1.380 761 T CB -0.441 68.628 68.868 0.335 0.000 1.584 761 T HN 0.021 nan 8.240 nan 0.000 0.411 762 H N 1.761 120.894 119.070 0.105 0.000 2.306 762 H HA -0.093 4.462 4.556 -0.002 0.000 0.289 762 H C 2.372 177.750 175.328 0.084 0.000 1.081 762 H CA 2.457 58.541 56.048 0.061 0.000 1.163 762 H CB -0.680 29.056 29.762 -0.042 0.000 1.357 762 H HN 0.265 nan 8.280 nan 0.000 0.524 763 L N 0.415 121.742 121.223 0.173 0.000 2.056 763 L HA -0.137 4.201 4.340 -0.002 0.000 0.207 763 L C 3.007 179.929 176.870 0.085 0.000 1.078 763 L CA 1.681 56.565 54.840 0.072 0.000 0.749 763 L CB -0.725 41.306 42.059 -0.047 0.000 0.901 763 L HN 0.459 nan 8.230 nan 0.000 0.433 764 T N -3.688 110.921 114.554 0.091 0.000 2.777 764 T HA -0.167 4.181 4.350 -0.002 0.000 0.266 764 T C 1.874 176.930 174.700 0.593 0.000 1.040 764 T CA 1.555 63.775 62.100 0.199 0.000 1.141 764 T CB -0.920 67.947 68.868 -0.001 0.000 0.868 764 T HN 0.452 nan 8.240 nan 0.000 0.444 765 T N -0.049 114.741 114.554 0.394 0.000 2.995 765 T HA 0.017 4.366 4.350 -0.002 0.000 0.269 765 T C 1.832 176.799 174.700 0.445 0.000 1.091 765 T CA 1.172 63.446 62.100 0.290 0.000 1.128 765 T CB -0.481 68.228 68.868 -0.265 0.000 0.891 765 T HN 0.608 nan 8.240 nan 0.000 0.492 766 E N 1.396 121.826 120.200 0.384 0.000 2.130 766 E HA -0.186 4.163 4.350 -0.002 0.000 0.196 766 E C 2.160 178.955 176.600 0.324 0.000 0.998 766 E CA 1.495 58.095 56.400 0.334 0.000 0.806 766 E CB -0.330 29.499 29.700 0.215 0.000 0.738 766 E HN 0.610 nan 8.360 nan 0.000 0.459 767 S N -0.027 115.903 115.700 0.383 0.000 2.370 767 S HA -0.161 4.308 4.470 -0.002 0.000 0.226 767 S C 1.561 176.254 174.600 0.155 0.000 1.033 767 S CA 1.359 59.779 58.200 0.367 0.000 1.011 767 S CB -0.424 63.011 63.200 0.390 0.000 0.852 767 S HN 0.304 nan 8.310 nan 0.000 0.457 768 F N 1.787 121.820 119.950 0.138 0.000 2.186 768 F HA 0.001 4.527 4.527 -0.002 0.000 0.299 768 F C 2.560 178.520 175.800 0.267 0.000 1.090 768 F CA 0.694 58.733 58.000 0.065 0.000 1.307 768 F CB -0.684 38.347 39.000 0.051 0.000 1.019 768 F HN 0.173 nan 8.300 nan 0.000 0.489 769 A N -0.070 123.067 122.820 0.528 0.000 1.877 769 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 769 A C 2.098 179.853 177.584 0.284 0.000 1.186 769 A CA 1.561 53.842 52.037 0.406 0.000 0.620 769 A CB -1.082 18.134 19.000 0.361 0.000 0.822 769 A HN 0.332 nan 8.150 nan 0.000 0.443 770 L N -0.291 121.014 121.223 0.137 0.000 2.017 770 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 770 L C 2.640 179.454 176.870 -0.093 0.000 1.073 770 L CA 2.507 57.303 54.840 -0.073 0.000 0.745 770 L CB -0.705 41.097 42.059 -0.427 0.000 0.894 770 L HN 0.341 nan 8.230 nan 0.000 0.432 771 S N -1.803 113.864 115.700 -0.054 0.000 2.399 771 S HA -0.191 4.278 4.470 -0.002 0.000 0.231 771 S C 1.869 176.660 174.600 0.317 0.000 1.022 771 S CA 1.716 59.937 58.200 0.035 0.000 0.983 771 S CB -0.377 62.701 63.200 -0.205 0.000 0.803 771 S HN 0.674 nan 8.310 nan 0.000 0.480 772 T N 0.162 114.974 114.554 0.430 0.000 2.708 772 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 772 T C 1.207 175.930 174.700 0.038 0.000 1.037 772 T CA 1.568 63.862 62.100 0.323 0.000 1.146 772 T CB -0.486 68.452 68.868 0.116 0.000 0.865 772 T HN 0.631 nan 8.240 nan 0.000 0.435 773 W N 1.538 122.811 121.300 -0.044 0.000 2.402 773 W HA 0.056 4.715 4.660 -0.002 0.000 0.286 773 W C 2.662 179.037 176.519 -0.240 0.000 1.221 773 W CA 0.329 57.485 57.345 -0.315 0.000 1.257 773 W CB -0.134 28.670 29.460 -1.094 0.000 1.120 773 W HN 0.115 nan 8.180 nan 0.000 0.551 774 R N -0.336 120.214 120.500 0.083 0.000 2.115 774 R HA -0.058 4.281 4.340 -0.002 0.000 0.226 774 R C 1.372 177.745 176.300 0.122 0.000 1.100 774 R CA 1.234 57.398 56.100 0.107 0.000 0.980 774 R CB -0.257 30.078 30.300 0.059 0.000 0.875 774 R HN 0.206 nan 8.270 nan 0.000 0.445 775 N N -0.702 118.083 118.700 0.142 0.000 2.297 775 N HA 0.119 4.858 4.740 -0.002 0.000 0.208 775 N C -0.250 175.287 175.510 0.045 0.000 1.176 775 N CA 0.175 53.313 53.050 0.146 0.000 0.882 775 N CB 1.130 39.777 38.487 0.267 0.000 1.134 775 N HN 0.027 nan 8.380 nan 0.000 0.489 776 L N 1.575 122.779 121.223 -0.031 0.000 2.272 776 L HA 0.574 4.913 4.340 -0.002 0.000 0.289 776 L C 0.336 177.037 176.870 -0.282 0.000 1.032 776 L CA -0.743 53.972 54.840 -0.207 0.000 0.810 776 L CB 1.582 43.443 42.059 -0.330 0.000 1.205 776 L HN -0.082 nan 8.230 nan 0.000 0.422 777 A N 1.982 124.632 122.820 -0.284 0.000 2.366 777 A HA 0.271 4.590 4.320 -0.002 0.000 0.249 777 A C 1.292 178.440 177.584 -0.727 0.000 1.084 777 A CA 0.198 51.976 52.037 -0.433 0.000 0.794 777 A CB 0.517 19.301 19.000 -0.361 0.000 1.034 777 A HN 0.893 nan 8.150 nan 0.000 0.491 778 S N 0.662 115.843 115.700 -0.865 0.000 2.442 778 S HA -0.061 4.408 4.470 -0.002 0.000 0.236 778 S C 1.602 175.875 174.600 -0.544 0.000 1.007 778 S CA 1.252 58.857 58.200 -0.991 0.000 0.965 778 S CB -0.474 62.395 63.200 -0.553 0.000 0.773 778 S HN 1.331 nan 8.310 nan 0.000 0.504 779 A N 0.615 123.095 122.820 -0.567 0.000 2.167 779 A HA 0.164 4.483 4.320 -0.002 0.000 0.214 779 A C 0.901 178.250 177.584 -0.392 0.000 1.151 779 A CA 0.200 51.961 52.037 -0.460 0.000 0.735 779 A CB -0.806 17.819 19.000 -0.626 0.000 0.802 779 A HN 0.725 nan 8.150 nan 0.000 0.467 780 H N 0.561 119.368 119.070 -0.438 0.000 2.803 780 H HA 0.187 4.742 4.556 -0.002 0.000 0.330 780 H C -1.326 173.723 175.328 -0.465 0.000 1.057 780 H CA -1.260 54.545 56.048 -0.405 0.000 1.458 780 H CB 1.226 30.797 29.762 -0.317 0.000 1.470 780 H HN 0.038 nan 8.280 nan 0.000 0.560 781 P HA -0.220 nan 4.420 nan 0.000 0.218 781 P C 1.131 178.259 177.300 -0.287 0.000 1.148 781 P CA 1.135 63.811 63.100 -0.707 0.000 0.822 781 P CB 0.370 31.243 31.700 -1.379 0.000 0.784 782 I N -1.723 118.883 120.570 0.059 0.000 2.617 782 I HA -0.100 4.069 4.170 -0.002 0.000 0.256 782 I C 2.395 178.339 176.117 -0.289 0.000 1.167 782 I CA 0.483 61.713 61.300 -0.117 0.000 1.469 782 I CB -1.707 36.154 38.000 -0.231 0.000 1.098 782 I HN -0.136 nan 8.210 nan 0.000 0.436 783 F N 2.577 122.284 119.950 -0.405 0.000 2.095 783 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 783 F C 2.469 177.968 175.800 -0.502 0.000 1.104 783 F CA 1.881 59.591 58.000 -0.483 0.000 1.232 783 F CB -0.113 38.606 39.000 -0.468 0.000 0.987 783 F HN -0.061 nan 8.300 nan 0.000 0.475 784 K N -0.088 120.018 120.400 -0.490 0.000 2.057 784 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 784 K C 1.961 178.135 176.600 -0.711 0.000 1.049 784 K CA 1.620 57.387 56.287 -0.866 0.000 0.931 784 K CB -0.689 30.835 32.500 -1.627 0.000 0.714 784 K HN 0.289 nan 8.250 nan 0.000 0.440 785 L N 1.445 122.469 121.223 -0.331 0.000 2.012 785 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 785 L C 1.909 178.745 176.870 -0.058 0.000 1.073 785 L CA 1.687 56.571 54.840 0.074 0.000 0.748 785 L CB -0.264 41.857 42.059 0.104 0.000 0.891 785 L HN 0.127 nan 8.230 nan 0.000 0.431 786 L N -1.259 119.831 121.223 -0.222 0.000 2.270 786 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 786 L C 2.566 179.250 176.870 -0.310 0.000 1.104 786 L CA 0.889 55.627 54.840 -0.170 0.000 0.804 786 L CB -0.508 41.423 42.059 -0.213 0.000 0.937 786 L HN 0.457 nan 8.230 nan 0.000 0.450 787 Q N 0.852 120.300 119.800 -0.587 0.000 2.118 787 Q HA -0.225 4.114 4.340 -0.002 0.000 0.211 787 Q C -0.660 175.170 176.000 -0.284 0.000 0.998 787 Q CA 2.405 57.857 55.803 -0.586 0.000 0.872 787 Q CB -0.686 27.632 28.738 -0.701 0.000 0.925 787 Q HN 0.329 nan 8.270 nan 0.000 0.414 788 P HA -0.140 nan 4.420 nan 0.000 0.223 788 P C 0.410 177.539 177.300 -0.285 0.000 1.151 788 P CA 1.321 64.269 63.100 -0.253 0.000 0.787 788 P CB -0.065 31.483 31.700 -0.254 0.000 0.788 789 H N -0.238 118.808 119.070 -0.040 0.000 2.520 789 H HA 0.151 4.706 4.556 -0.002 0.000 0.279 789 H C 2.039 177.014 175.328 -0.589 0.000 0.990 789 H CA 0.771 56.745 56.048 -0.122 0.000 1.288 789 H CB 0.001 29.793 29.762 0.051 0.000 1.446 789 H HN 0.270 nan 8.280 nan 0.000 0.538 790 I N -1.953 118.361 120.570 -0.427 0.000 3.419 790 I HA 0.016 4.185 4.170 -0.002 0.000 0.286 790 I C 0.867 176.878 176.117 -0.177 0.000 1.268 790 I CA -0.224 60.743 61.300 -0.554 0.000 1.414 790 I CB -0.434 37.430 38.000 -0.227 0.000 1.074 790 I HN -0.159 nan 8.210 nan 0.000 0.457 791 Y N 3.564 123.790 120.300 -0.124 0.000 2.712 791 Y HA 0.339 4.887 4.550 -0.002 0.000 0.333 791 Y C 1.321 177.257 175.900 0.061 0.000 1.225 791 Y CA 1.092 59.213 58.100 0.035 0.000 1.499 791 Y CB 0.511 38.995 38.460 0.040 0.000 1.288 791 Y HN 0.430 nan 8.280 nan 0.000 0.575 792 G N 3.313 111.653 108.800 -0.767 0.000 2.358 792 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.224 792 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.224 792 G C 0.844 175.649 174.900 -0.159 0.000 1.073 792 G CA 0.409 45.183 45.100 -0.545 0.000 0.635 792 G HN 1.014 nan 8.290 nan 0.000 0.509 793 V N 1.825 121.691 119.914 -0.080 0.000 2.427 793 V HA 0.098 4.217 4.120 -0.002 0.000 0.248 793 V C 2.811 178.922 176.094 0.027 0.000 1.051 793 V CA 2.700 65.020 62.300 0.034 0.000 1.048 793 V CB -0.264 31.659 31.823 0.168 0.000 0.666 793 V HN 0.505 nan 8.190 nan 0.000 0.456 794 L N 0.079 121.301 121.223 -0.002 0.000 2.046 794 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 794 L C 2.760 179.551 176.870 -0.132 0.000 1.077 794 L CA 1.701 56.518 54.840 -0.038 0.000 0.747 794 L CB -0.917 41.128 42.059 -0.024 0.000 0.896 794 L HN 0.412 nan 8.230 nan 0.000 0.432 795 A N 0.151 122.841 122.820 -0.216 0.000 1.845 795 A HA -0.238 4.081 4.320 -0.002 0.000 0.215 795 A C 2.226 179.508 177.584 -0.503 0.000 1.195 795 A CA 1.889 53.693 52.037 -0.388 0.000 0.616 795 A CB -0.739 17.893 19.000 -0.613 0.000 0.832 795 A HN 0.285 nan 8.150 nan 0.000 0.443 796 I N 0.422 120.729 120.570 -0.439 0.000 2.226 796 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 796 I C 1.408 177.423 176.117 -0.170 0.000 1.100 796 I CA 1.922 63.051 61.300 -0.285 0.000 1.374 796 I CB -0.529 37.516 38.000 0.074 0.000 1.057 796 I HN 0.283 nan 8.210 nan 0.000 0.413 797 D N -0.390 119.965 120.400 -0.075 0.000 2.144 797 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 797 D C 2.216 178.460 176.300 -0.092 0.000 0.978 797 D CA 1.670 55.637 54.000 -0.055 0.000 0.833 797 D CB -0.378 40.432 40.800 0.017 0.000 0.961 797 D HN 0.312 nan 8.370 nan 0.000 0.470 798 T N 0.757 115.241 114.554 -0.116 0.000 2.708 798 T HA -0.065 4.284 4.350 -0.002 0.000 0.266 798 T C 2.188 176.820 174.700 -0.114 0.000 1.037 798 T CA 0.589 62.622 62.100 -0.111 0.000 1.146 798 T CB -0.217 68.576 68.868 -0.126 0.000 0.865 798 T HN 0.146 nan 8.240 nan 0.000 0.435 799 I N 1.223 121.689 120.570 -0.174 0.000 2.163 799 I HA -0.133 4.036 4.170 -0.002 0.000 0.243 799 I C 2.909 178.954 176.117 -0.119 0.000 1.085 799 I CA 1.390 62.577 61.300 -0.189 0.000 1.347 799 I CB -0.742 37.013 38.000 -0.408 0.000 1.044 799 I HN 0.320 nan 8.210 nan 0.000 0.408 800 G N 0.441 109.163 108.800 -0.129 0.000 2.422 800 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 800 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 800 G C 1.806 176.670 174.900 -0.060 0.000 1.146 800 G CA 0.390 45.435 45.100 -0.092 0.000 0.769 800 G HN 0.295 nan 8.290 nan 0.000 0.547 801 R N 0.220 120.685 120.500 -0.059 0.000 2.120 801 R HA 0.009 4.348 4.340 -0.002 0.000 0.234 801 R C 2.648 178.938 176.300 -0.018 0.000 1.123 801 R CA 1.624 57.703 56.100 -0.034 0.000 0.975 801 R CB -0.111 30.166 30.300 -0.039 0.000 0.866 801 R HN 0.448 nan 8.270 nan 0.000 0.446 802 K N 0.758 121.145 120.400 -0.023 0.000 2.358 802 K HA 0.113 4.432 4.320 -0.002 0.000 0.197 802 K C 0.800 177.405 176.600 0.009 0.000 1.025 802 K CA 0.419 56.702 56.287 -0.007 0.000 1.104 802 K CB 0.445 32.937 32.500 -0.013 0.000 0.855 802 K HN 0.261 nan 8.250 nan 0.000 0.531 803 E N -2.009 118.198 120.200 0.011 0.000 2.744 803 E HA 0.320 4.669 4.350 -0.002 0.000 0.210 803 E C 0.799 177.421 176.600 0.036 0.000 0.950 803 E CA 0.755 57.180 56.400 0.042 0.000 1.282 803 E CB 1.115 30.874 29.700 0.097 0.000 1.123 803 E HN 0.284 nan 8.360 nan 0.000 0.544 804 L N -0.883 120.341 121.223 0.002 0.000 2.824 804 L HA 0.454 4.792 4.340 -0.002 0.000 0.284 804 L C 1.981 178.821 176.870 -0.050 0.000 1.031 804 L CA 0.840 55.666 54.840 -0.024 0.000 1.226 804 L CB -0.530 41.508 42.059 -0.035 0.000 2.283 804 L HN 0.100 nan 8.230 nan 0.000 0.569 805 I N 0.397 120.956 120.570 -0.018 0.000 3.854 805 I HA 0.715 4.884 4.170 -0.002 0.000 0.312 805 I C 1.415 177.608 176.117 0.127 0.000 1.273 805 I CA 0.663 61.991 61.300 0.046 0.000 1.298 805 I CB -0.802 37.241 38.000 0.073 0.000 1.071 805 I HN 0.658 nan 8.210 nan 0.000 0.428 806 G N 0.821 109.658 108.800 0.061 0.000 2.491 806 G HA2 0.332 4.290 3.960 -0.002 0.000 0.238 806 G HA3 0.332 4.290 3.960 -0.002 0.000 0.238 806 G C 0.596 175.538 174.900 0.071 0.000 1.277 806 G CA 0.731 45.870 45.100 0.065 0.000 0.851 806 G HN 0.802 nan 8.290 nan 0.000 0.573 807 S N 0.413 116.163 115.700 0.082 0.000 2.643 807 S HA 0.279 4.748 4.470 -0.002 0.000 0.310 807 S C 1.890 176.520 174.600 0.049 0.000 1.253 807 S CA 1.456 59.702 58.200 0.076 0.000 1.047 807 S CB -0.259 62.976 63.200 0.058 0.000 0.767 807 S HN 2.368 nan 8.310 nan 0.000 0.498 808 G N 3.373 112.205 108.800 0.053 0.000 2.257 808 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.267 808 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.267 808 G C 0.818 175.719 174.900 0.002 0.000 0.984 808 G CA 0.565 45.685 45.100 0.033 0.000 0.626 808 G HN 1.363 nan 8.290 nan 0.000 0.540 809 G N -0.290 108.505 108.800 -0.007 0.000 2.447 809 G HA2 0.397 4.356 3.960 -0.002 0.000 0.269 809 G HA3 0.397 4.356 3.960 -0.002 0.000 0.269 809 G C 1.268 176.135 174.900 -0.055 0.000 1.455 809 G CA 0.262 45.349 45.100 -0.022 0.000 1.061 809 G HN 0.402 nan 8.290 nan 0.000 0.545 810 I N -0.825 119.712 120.570 -0.056 0.000 2.226 810 I HA -0.124 4.045 4.170 -0.002 0.000 0.245 810 I C 2.891 178.935 176.117 -0.121 0.000 1.100 810 I CA 0.792 62.049 61.300 -0.072 0.000 1.374 810 I CB -0.140 37.830 38.000 -0.049 0.000 1.057 810 I HN 0.132 nan 8.210 nan 0.000 0.413 811 V N 0.141 119.956 119.914 -0.165 0.000 2.453 811 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 811 V C 1.894 177.846 176.094 -0.236 0.000 1.048 811 V CA 1.790 63.949 62.300 -0.236 0.000 1.049 811 V CB -0.661 30.932 31.823 -0.383 0.000 0.672 811 V HN 0.340 nan 8.190 nan 0.000 0.457 812 D N -0.455 119.824 120.400 -0.201 0.000 2.264 812 D HA -0.142 4.497 4.640 -0.002 0.000 0.208 812 D C 2.278 178.480 176.300 -0.164 0.000 0.966 812 D CA 1.014 54.953 54.000 -0.101 0.000 0.864 812 D CB -0.022 40.782 40.800 0.008 0.000 0.933 812 D HN 0.523 nan 8.370 nan 0.000 0.499 813 Q N -0.933 118.767 119.800 -0.168 0.000 2.373 813 Q HA 0.079 4.418 4.340 -0.002 0.000 0.210 813 Q C 1.630 177.509 176.000 -0.202 0.000 0.913 813 Q CA 0.790 56.476 55.803 -0.196 0.000 0.911 813 Q CB 0.521 29.178 28.738 -0.135 0.000 1.040 813 Q HN 0.231 nan 8.270 nan 0.000 0.521 814 S N -1.143 114.451 115.700 -0.178 0.000 2.578 814 S HA 0.230 4.699 4.470 -0.002 0.000 0.228 814 S C 0.103 174.602 174.600 -0.167 0.000 1.022 814 S CA -0.350 57.747 58.200 -0.172 0.000 0.967 814 S CB 0.508 63.607 63.200 -0.168 0.000 0.914 814 S HN 0.002 nan 8.310 nan 0.000 0.515 815 L N 1.650 122.780 121.223 -0.155 0.000 2.362 815 L HA 0.611 4.950 4.340 -0.002 0.000 0.271 815 L C 1.249 178.068 176.870 -0.085 0.000 1.002 815 L CA -0.092 54.678 54.840 -0.116 0.000 0.818 815 L CB 1.609 43.605 42.059 -0.105 0.000 1.298 815 L HN 0.063 nan 8.230 nan 0.000 0.420 816 S N 2.328 117.994 115.700 -0.057 0.000 2.374 816 S HA -0.157 4.312 4.470 -0.002 0.000 0.227 816 S C 1.428 176.044 174.600 0.026 0.000 1.037 816 S CA 1.508 59.697 58.200 -0.018 0.000 1.024 816 S CB -0.227 62.980 63.200 0.013 0.000 0.861 816 S HN 0.464 nan 8.310 nan 0.000 0.456 817 L N 1.448 122.682 121.223 0.017 0.000 2.610 817 L HA 0.225 4.563 4.340 -0.002 0.000 0.232 817 L C 1.408 178.364 176.870 0.144 0.000 1.149 817 L CA 0.017 54.897 54.840 0.066 0.000 0.872 817 L CB -1.475 40.597 42.059 0.022 0.000 0.992 817 L HN 0.181 nan 8.230 nan 0.000 0.447 818 G N -1.436 107.411 108.800 0.078 0.000 2.614 818 G HA2 0.364 4.323 3.960 -0.002 0.000 0.239 818 G HA3 0.364 4.323 3.960 -0.002 0.000 0.239 818 G C 1.019 176.095 174.900 0.294 0.000 1.240 818 G CA 0.262 45.396 45.100 0.057 0.000 0.842 818 G HN 0.468 nan 8.290 nan 0.000 0.584 819 G N -1.215 107.759 108.800 0.289 0.000 2.184 819 G HA2 0.266 4.225 3.960 -0.002 0.000 0.206 819 G HA3 0.266 4.225 3.960 -0.002 0.000 0.206 819 G C 1.205 176.196 174.900 0.151 0.000 0.995 819 G CA 0.868 46.079 45.100 0.185 0.000 0.651 819 G HN 2.524 nan 8.290 nan 0.000 0.511 820 G N -1.214 107.781 108.800 0.325 0.000 2.617 820 G HA2 0.182 4.141 3.960 -0.002 0.000 0.197 820 G HA3 0.182 4.141 3.960 -0.002 0.000 0.197 820 G C 1.816 176.683 174.900 -0.056 0.000 1.017 820 G CA 1.169 46.293 45.100 0.039 0.000 0.713 820 G HN 1.745 nan 8.290 nan 0.000 0.481 821 G N 1.188 110.042 108.800 0.091 0.000 2.470 821 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.220 821 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.220 821 G C 1.479 176.458 174.900 0.132 0.000 1.121 821 G CA 2.050 47.203 45.100 0.088 0.000 0.766 821 G HN 0.946 nan 8.290 nan 0.000 0.553 822 H N 0.208 119.335 119.070 0.096 0.000 2.353 822 H HA -0.024 4.531 4.556 -0.002 0.000 0.300 822 H C 2.348 177.764 175.328 0.146 0.000 1.090 822 H CA 1.357 57.486 56.048 0.135 0.000 1.327 822 H CB -1.020 28.789 29.762 0.079 0.000 1.383 822 H HN 0.203 nan 8.280 nan 0.000 0.508 823 V N 1.667 121.309 119.914 -0.452 0.000 2.307 823 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 823 V C 2.729 178.773 176.094 -0.084 0.000 1.045 823 V CA 2.311 64.448 62.300 -0.270 0.000 1.024 823 V CB -0.896 30.711 31.823 -0.359 0.000 0.651 823 V HN 0.492 nan 8.190 nan 0.000 0.449 824 T N 0.369 114.896 114.554 -0.045 0.000 2.720 824 T HA -0.226 4.123 4.350 -0.002 0.000 0.268 824 T C 1.699 176.444 174.700 0.076 0.000 1.037 824 T CA 2.046 64.157 62.100 0.019 0.000 1.144 824 T CB -0.435 68.456 68.868 0.039 0.000 0.864 824 T HN 0.432 nan 8.240 nan 0.000 0.444 825 F N 1.650 121.594 119.950 -0.010 0.000 2.102 825 F HA 0.005 4.531 4.527 -0.002 0.000 0.298 825 F C 2.242 178.042 175.800 -0.000 0.000 1.105 825 F CA 1.172 59.183 58.000 0.017 0.000 1.239 825 F CB -0.482 38.548 39.000 0.051 0.000 0.991 825 F HN 0.044 nan 8.300 nan 0.000 0.474 826 M N -0.054 119.469 119.600 -0.128 0.000 2.159 826 M HA -0.215 4.264 4.480 -0.002 0.000 0.263 826 M C 2.060 178.257 176.300 -0.172 0.000 1.063 826 M CA 1.850 57.015 55.300 -0.226 0.000 1.110 826 M CB -0.594 31.953 32.600 -0.090 0.000 1.374 826 M HN 0.210 nan 8.290 nan 0.000 0.411 827 E N 0.343 120.486 120.200 -0.094 0.000 2.058 827 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 827 E C 1.999 178.551 176.600 -0.080 0.000 0.997 827 E CA 1.341 57.722 56.400 -0.031 0.000 0.801 827 E CB -0.184 29.510 29.700 -0.011 0.000 0.746 827 E HN 0.397 nan 8.360 nan 0.000 0.450 828 K N 0.638 120.960 120.400 -0.131 0.000 2.032 828 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 828 K C 2.186 178.648 176.600 -0.229 0.000 1.048 828 K CA 1.744 57.938 56.287 -0.156 0.000 0.927 828 K CB -0.193 32.252 32.500 -0.091 0.000 0.712 828 K HN 0.191 nan 8.250 nan 0.000 0.441 829 C N 0.286 119.364 119.300 -0.370 0.000 2.429 829 C HA -0.097 4.362 4.460 -0.002 0.000 0.277 829 C C 2.412 177.284 174.990 -0.198 0.000 1.262 829 C CA 0.340 59.148 59.018 -0.351 0.000 1.733 829 C CB -1.103 26.306 27.740 -0.552 0.000 2.010 829 C HN 0.564 nan 8.230 nan 0.000 0.483 830 F N 2.213 121.992 119.950 -0.286 0.000 2.171 830 F HA -0.100 4.426 4.527 -0.002 0.000 0.300 830 F C 2.212 177.915 175.800 -0.161 0.000 1.090 830 F CA 1.493 59.342 58.000 -0.250 0.000 1.293 830 F CB -0.548 38.306 39.000 -0.243 0.000 1.013 830 F HN 0.171 nan 8.300 nan 0.000 0.486 831 K N -0.177 119.979 120.400 -0.407 0.000 2.218 831 K HA -0.190 4.129 4.320 -0.002 0.000 0.205 831 K C 1.556 177.982 176.600 -0.290 0.000 1.046 831 K CA 1.538 57.496 56.287 -0.549 0.000 0.933 831 K CB -0.175 32.006 32.500 -0.531 0.000 0.728 831 K HN 0.304 nan 8.250 nan 0.000 0.454 832 E N 0.311 120.378 120.200 -0.222 0.000 2.400 832 E HA 0.020 4.369 4.350 -0.002 0.000 0.195 832 E C 0.313 176.865 176.600 -0.080 0.000 1.012 832 E CA 0.081 56.403 56.400 -0.130 0.000 0.875 832 E CB 0.080 29.726 29.700 -0.091 0.000 0.859 832 E HN -0.039 nan 8.360 nan 0.000 0.498 833 V N 2.751 122.578 119.914 -0.145 0.000 2.617 833 V HA -0.077 4.042 4.120 -0.002 0.000 0.304 833 V C 0.304 176.475 176.094 0.129 0.000 1.040 833 V CA 0.460 62.718 62.300 -0.072 0.000 1.149 833 V CB -0.102 31.552 31.823 -0.280 0.000 0.914 833 V HN 0.140 nan 8.190 nan 0.000 0.487 834 N N 2.705 121.546 118.700 0.234 0.000 2.238 834 N HA 0.387 5.125 4.740 -0.002 0.000 0.302 834 N C 0.409 176.243 175.510 0.541 0.000 1.072 834 N CA -0.842 52.412 53.050 0.339 0.000 0.792 834 N CB 1.445 40.058 38.487 0.210 0.000 1.425 834 N HN 0.468 nan 8.380 nan 0.000 0.478 835 L N 2.081 123.664 121.223 0.600 0.000 2.189 835 L HA -0.116 4.222 4.340 -0.002 0.000 0.214 835 L C 1.787 178.964 176.870 0.512 0.000 1.097 835 L CA 1.790 56.966 54.840 0.561 0.000 0.764 835 L CB -0.417 41.823 42.059 0.302 0.000 0.900 835 L HN 0.721 nan 8.230 nan 0.000 0.436 836 Q N -0.482 119.540 119.800 0.370 0.000 2.291 836 Q HA -0.175 4.164 4.340 -0.002 0.000 0.206 836 Q C 1.651 177.827 176.000 0.294 0.000 0.976 836 Q CA 1.248 57.221 55.803 0.284 0.000 0.875 836 Q CB -0.333 28.499 28.738 0.157 0.000 0.927 836 Q HN 0.605 nan 8.270 nan 0.000 0.450 837 D N -0.637 119.963 120.400 0.333 0.000 2.263 837 D HA -0.148 4.491 4.640 -0.002 0.000 0.208 837 D C 0.994 177.374 176.300 0.133 0.000 0.971 837 D CA 0.922 55.029 54.000 0.178 0.000 0.867 837 D CB -0.162 40.682 40.800 0.073 0.000 0.929 837 D HN 0.375 nan 8.370 nan 0.000 0.492 838 Y N -0.796 119.651 120.300 0.245 0.000 2.466 838 Y HA 0.087 4.636 4.550 -0.002 0.000 0.272 838 Y C 0.605 176.660 175.900 0.258 0.000 1.169 838 Y CA -0.140 58.129 58.100 0.280 0.000 1.285 838 Y CB -0.443 38.201 38.460 0.307 0.000 1.078 838 Y HN 0.019 nan 8.280 nan 0.000 0.523 839 H N 0.650 119.825 119.070 0.175 0.000 2.820 839 H HA 0.172 4.727 4.556 -0.002 0.000 0.278 839 H C 1.159 176.155 175.328 -0.553 0.000 1.142 839 H CA -0.403 55.562 56.048 -0.138 0.000 1.346 839 H CB 0.525 30.288 29.762 0.002 0.000 1.438 839 H HN 0.187 nan 8.280 nan 0.000 0.473 840 L N 7.114 127.683 121.223 -1.090 0.000 1.989 840 L HA -0.011 4.328 4.340 -0.002 0.000 0.211 840 L C -0.938 175.571 176.870 -0.601 0.000 1.071 840 L CA 1.591 55.960 54.840 -0.784 0.000 0.749 840 L CB -0.694 40.783 42.059 -0.970 0.000 0.890 840 L HN 0.600 nan 8.230 nan 0.000 0.431 841 P HA -0.155 nan 4.420 nan 0.000 0.215 841 P C 1.021 178.233 177.300 -0.148 0.000 1.157 841 P CA 1.950 64.823 63.100 -0.378 0.000 0.868 841 P CB -0.235 31.260 31.700 -0.340 0.000 0.788 842 N N -0.711 117.972 118.700 -0.027 0.000 2.120 842 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 842 N C 1.765 177.239 175.510 -0.059 0.000 1.024 842 N CA 0.973 53.950 53.050 -0.121 0.000 0.852 842 N CB -0.410 37.881 38.487 -0.328 0.000 1.003 842 N HN 0.061 nan 8.380 nan 0.000 0.424 843 A N 1.390 124.189 122.820 -0.036 0.000 1.898 843 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 843 A C 2.155 179.750 177.584 0.019 0.000 1.181 843 A CA 0.874 52.915 52.037 0.006 0.000 0.620 843 A CB -0.626 18.393 19.000 0.031 0.000 0.819 843 A HN 0.150 nan 8.150 nan 0.000 0.442 844 L N -0.632 120.581 121.223 -0.017 0.000 2.046 844 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 844 L C 2.635 179.523 176.870 0.031 0.000 1.077 844 L CA 1.985 56.837 54.840 0.020 0.000 0.747 844 L CB -0.508 41.517 42.059 -0.057 0.000 0.896 844 L HN 0.489 nan 8.230 nan 0.000 0.432 845 K N 1.013 121.408 120.400 -0.008 0.000 2.026 845 K HA -0.253 4.066 4.320 -0.002 0.000 0.208 845 K C 2.253 178.864 176.600 0.018 0.000 1.048 845 K CA 1.659 57.947 56.287 0.001 0.000 0.929 845 K CB -0.021 32.464 32.500 -0.025 0.000 0.713 845 K HN 0.071 nan 8.250 nan 0.000 0.439 846 K N 0.534 120.941 120.400 0.012 0.000 2.097 846 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 846 K C 1.935 178.560 176.600 0.041 0.000 1.049 846 K CA 1.461 57.760 56.287 0.020 0.000 0.933 846 K CB 0.038 32.548 32.500 0.017 0.000 0.717 846 K HN 0.110 nan 8.250 nan 0.000 0.442 847 R N -0.888 119.650 120.500 0.063 0.000 2.276 847 R HA 0.028 4.367 4.340 -0.002 0.000 0.203 847 R C 0.864 177.231 176.300 0.112 0.000 1.017 847 R CA 0.623 56.776 56.100 0.089 0.000 1.010 847 R CB 0.151 30.523 30.300 0.120 0.000 0.900 847 R HN 0.508 nan 8.270 nan 0.000 0.469 848 G N 0.896 109.757 108.800 0.103 0.000 2.176 848 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.252 848 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.252 848 G C 0.457 175.494 174.900 0.228 0.000 1.024 848 G CA 0.375 45.548 45.100 0.122 0.000 0.755 848 G HN 0.351 nan 8.290 nan 0.000 0.507 849 V N -2.264 117.782 119.914 0.220 0.000 3.176 849 V HA 0.430 4.549 4.120 -0.002 0.000 0.332 849 V C 1.120 177.348 176.094 0.224 0.000 1.414 849 V CA 0.953 63.410 62.300 0.261 0.000 1.133 849 V CB 0.689 32.690 31.823 0.297 0.000 1.088 849 V HN 0.309 nan 8.190 nan 0.000 0.473 850 D N -0.795 119.683 120.400 0.129 0.000 2.340 850 D HA 0.056 4.695 4.640 -0.002 0.000 0.217 850 D C 0.273 176.601 176.300 0.046 0.000 1.081 850 D CA 0.048 54.080 54.000 0.053 0.000 0.842 850 D CB 0.131 40.930 40.800 -0.001 0.000 0.934 850 D HN 0.475 nan 8.370 nan 0.000 0.511 851 D N 1.255 121.703 120.400 0.080 0.000 2.443 851 D HA 0.167 4.806 4.640 -0.002 0.000 0.221 851 D C -1.754 174.587 176.300 0.067 0.000 1.097 851 D CA -2.239 51.800 54.000 0.066 0.000 0.865 851 D CB 2.000 42.844 40.800 0.073 0.000 1.034 851 D HN -0.110 nan 8.370 nan 0.000 0.511 852 P HA -0.104 nan 4.420 nan 0.000 0.226 852 P C 1.266 178.590 177.300 0.040 0.000 1.153 852 P CA 0.694 63.815 63.100 0.035 0.000 0.777 852 P CB 0.142 31.856 31.700 0.023 0.000 0.794 853 S N -0.590 115.141 115.700 0.052 0.000 2.406 853 S HA -0.040 4.429 4.470 -0.002 0.000 0.228 853 S C 1.769 176.431 174.600 0.104 0.000 1.020 853 S CA 0.815 59.053 58.200 0.063 0.000 0.965 853 S CB -0.647 62.587 63.200 0.057 0.000 0.798 853 S HN 0.165 nan 8.310 nan 0.000 0.488 854 K N -0.275 120.200 120.400 0.125 0.000 2.276 854 K HA 0.337 4.656 4.320 -0.002 0.000 0.198 854 K C -0.288 176.434 176.600 0.204 0.000 1.052 854 K CA 0.149 56.567 56.287 0.218 0.000 0.984 854 K CB 0.148 32.759 32.500 0.185 0.000 0.836 854 K HN 0.267 nan 8.250 nan 0.000 0.490 855 L N 2.921 124.187 121.223 0.071 0.000 2.433 855 L HA 0.360 4.699 4.340 -0.002 0.000 0.256 855 L C -2.894 173.927 176.870 -0.081 0.000 1.063 855 L CA -2.338 52.435 54.840 -0.112 0.000 0.922 855 L CB 1.177 43.060 42.059 -0.293 0.000 1.238 855 L HN -0.145 nan 8.230 nan 0.000 0.466 856 P HA 0.433 nan 4.420 nan 0.000 0.281 856 P C 0.287 177.502 177.300 -0.143 0.000 1.281 856 P CA 0.007 63.066 63.100 -0.067 0.000 0.811 856 P CB 1.157 32.834 31.700 -0.039 0.000 1.154 857 G N -0.369 108.323 108.800 -0.180 0.000 2.246 857 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.273 857 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.273 857 G C -0.505 173.888 174.900 -0.845 0.000 1.055 857 G CA -0.278 44.546 45.100 -0.460 0.000 0.851 857 G HN 0.498 nan 8.290 nan 0.000 0.500 858 F N 1.320 120.752 119.950 -0.863 0.000 2.359 858 F HA 0.617 5.143 4.527 -0.002 0.000 0.370 858 F C 0.816 176.253 175.800 -0.605 0.000 1.077 858 F CA -2.745 54.856 58.000 -0.666 0.000 1.136 858 F CB 0.190 38.972 39.000 -0.363 0.000 1.387 858 F HN 0.164 nan 8.300 nan 0.000 0.468 859 Y N 3.222 123.446 120.300 -0.128 0.000 2.448 859 Y HA -0.163 4.386 4.550 -0.002 0.000 0.289 859 Y C 2.058 177.638 175.900 -0.533 0.000 1.114 859 Y CA 0.791 58.668 58.100 -0.373 0.000 1.235 859 Y CB -0.409 37.795 38.460 -0.425 0.000 1.045 859 Y HN 0.584 nan 8.280 nan 0.000 0.554 860 Y N 1.969 121.887 120.300 -0.637 0.000 2.128 860 Y HA -0.317 4.232 4.550 -0.002 0.000 0.284 860 Y C 2.684 178.375 175.900 -0.349 0.000 1.154 860 Y CA 1.918 59.850 58.100 -0.280 0.000 1.149 860 Y CB -0.417 38.036 38.460 -0.011 0.000 0.976 860 Y HN -0.005 nan 8.280 nan 0.000 0.505 861 R N 0.263 120.166 120.500 -0.995 0.000 2.070 861 R HA -0.179 4.160 4.340 -0.002 0.000 0.233 861 R C 1.774 177.770 176.300 -0.506 0.000 1.137 861 R CA 2.244 57.736 56.100 -1.013 0.000 0.945 861 R CB -0.527 28.962 30.300 -1.352 0.000 0.845 861 R HN 0.359 nan 8.270 nan 0.000 0.430 862 D N 0.613 120.815 120.400 -0.330 0.000 2.084 862 D HA -0.143 4.496 4.640 -0.002 0.000 0.194 862 D C 1.603 177.876 176.300 -0.045 0.000 0.990 862 D CA 1.426 55.353 54.000 -0.121 0.000 0.826 862 D CB -0.475 40.328 40.800 0.004 0.000 0.971 862 D HN 0.317 nan 8.370 nan 0.000 0.453 863 D N 0.075 120.478 120.400 0.005 0.000 2.117 863 D HA -0.057 4.582 4.640 -0.002 0.000 0.198 863 D C 2.200 178.563 176.300 0.105 0.000 0.982 863 D CA 1.315 55.376 54.000 0.102 0.000 0.828 863 D CB -0.743 40.195 40.800 0.230 0.000 0.967 863 D HN 0.258 nan 8.370 nan 0.000 0.464 864 G N 0.899 109.705 108.800 0.010 0.000 2.446 864 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 864 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 864 G C 1.758 176.718 174.900 0.099 0.000 1.168 864 G CA 0.428 45.589 45.100 0.103 0.000 0.771 864 G HN 0.247 nan 8.290 nan 0.000 0.551 865 L N 0.642 121.820 121.223 -0.076 0.000 2.046 865 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 865 L C 3.444 180.371 176.870 0.095 0.000 1.077 865 L CA 0.932 55.745 54.840 -0.046 0.000 0.747 865 L CB -0.441 41.545 42.059 -0.121 0.000 0.896 865 L HN 0.314 nan 8.230 nan 0.000 0.432 866 A N 0.309 123.184 122.820 0.092 0.000 1.883 866 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 866 A C 2.240 179.935 177.584 0.184 0.000 1.186 866 A CA 1.716 53.825 52.037 0.121 0.000 0.624 866 A CB -0.791 18.265 19.000 0.093 0.000 0.822 866 A HN 0.369 nan 8.150 nan 0.000 0.444 867 L N -1.784 119.586 121.223 0.246 0.000 2.093 867 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 867 L C 2.623 179.730 176.870 0.395 0.000 1.085 867 L CA 1.244 56.278 54.840 0.324 0.000 0.755 867 L CB -0.505 41.785 42.059 0.385 0.000 0.904 867 L HN 0.796 nan 8.230 nan 0.000 0.435 868 W N 1.733 123.137 121.300 0.173 0.000 2.335 868 W HA -0.254 4.405 4.660 -0.002 0.000 0.311 868 W C 2.230 178.762 176.519 0.022 0.000 1.213 868 W CA 2.208 59.540 57.345 -0.022 0.000 1.274 868 W CB -0.134 29.104 29.460 -0.371 0.000 1.148 868 W HN 0.327 nan 8.180 nan 0.000 0.498 869 E N 0.458 120.812 120.200 0.256 0.000 2.110 869 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 869 E C 2.299 178.957 176.600 0.095 0.000 0.988 869 E CA 1.560 58.059 56.400 0.165 0.000 0.804 869 E CB -0.331 29.474 29.700 0.174 0.000 0.745 869 E HN 0.168 nan 8.360 nan 0.000 0.458 870 A N 1.031 123.951 122.820 0.166 0.000 1.877 870 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 870 A C 2.149 179.880 177.584 0.246 0.000 1.186 870 A CA 1.286 53.478 52.037 0.258 0.000 0.620 870 A CB -0.557 18.639 19.000 0.327 0.000 0.822 870 A HN 0.319 nan 8.150 nan 0.000 0.443 871 I N -0.709 119.961 120.570 0.167 0.000 2.252 871 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 871 I C 2.571 178.559 176.117 -0.214 0.000 1.102 871 I CA 1.652 62.922 61.300 -0.051 0.000 1.385 871 I CB -0.251 37.750 38.000 0.000 0.000 1.064 871 I HN 0.523 nan 8.210 nan 0.000 0.414 872 E N 0.563 120.587 120.200 -0.293 0.000 2.077 872 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 872 E C 2.072 178.574 176.600 -0.164 0.000 0.989 872 E CA 1.838 58.049 56.400 -0.315 0.000 0.800 872 E CB 0.070 29.565 29.700 -0.342 0.000 0.746 872 E HN 0.389 nan 8.360 nan 0.000 0.452 873 T N 0.876 115.387 114.554 -0.071 0.000 2.708 873 T HA -0.175 4.174 4.350 -0.002 0.000 0.266 873 T C 1.401 176.078 174.700 -0.040 0.000 1.037 873 T CA 1.393 63.481 62.100 -0.020 0.000 1.146 873 T CB -0.494 68.405 68.868 0.051 0.000 0.865 873 T HN 0.252 nan 8.240 nan 0.000 0.435 874 F N 1.816 121.621 119.950 -0.243 0.000 2.069 874 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 874 F C 2.001 177.627 175.800 -0.290 0.000 1.113 874 F CA 0.916 58.703 58.000 -0.355 0.000 1.214 874 F CB -0.711 37.723 39.000 -0.944 0.000 0.978 874 F HN 0.100 nan 8.300 nan 0.000 0.474 875 I N 0.258 120.503 120.570 -0.542 0.000 2.286 875 I HA -0.229 3.940 4.170 -0.002 0.000 0.248 875 I C 2.726 178.624 176.117 -0.365 0.000 1.115 875 I CA 1.339 62.309 61.300 -0.550 0.000 1.392 875 I CB -1.318 36.470 38.000 -0.354 0.000 1.065 875 I HN 0.339 nan 8.210 nan 0.000 0.418 876 G N 0.398 109.047 108.800 -0.251 0.000 2.418 876 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 876 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 876 G C 1.523 176.329 174.900 -0.156 0.000 1.158 876 G CA 0.597 45.599 45.100 -0.163 0.000 0.771 876 G HN 0.416 nan 8.290 nan 0.000 0.545 877 E N -0.070 120.018 120.200 -0.185 0.000 2.072 877 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 877 E C 2.554 179.029 176.600 -0.208 0.000 0.985 877 E CA 0.441 56.745 56.400 -0.161 0.000 0.801 877 E CB -0.064 29.570 29.700 -0.111 0.000 0.750 877 E HN 0.292 nan 8.360 nan 0.000 0.452 878 I N 1.224 121.587 120.570 -0.345 0.000 2.163 878 I HA -0.269 3.900 4.170 -0.002 0.000 0.243 878 I C 2.451 178.587 176.117 0.032 0.000 1.085 878 I CA 1.374 62.522 61.300 -0.254 0.000 1.347 878 I CB -0.853 36.851 38.000 -0.492 0.000 1.044 878 I HN 0.160 nan 8.210 nan 0.000 0.408 879 I N 1.020 121.584 120.570 -0.010 0.000 2.208 879 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 879 I C 2.622 178.844 176.117 0.175 0.000 1.097 879 I CA 1.463 62.850 61.300 0.144 0.000 1.363 879 I CB -0.370 37.599 38.000 -0.053 0.000 1.051 879 I HN 0.139 nan 8.210 nan 0.000 0.413 880 A N 0.399 123.231 122.820 0.020 0.000 2.067 880 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 880 A C 2.210 179.748 177.584 -0.077 0.000 1.158 880 A CA 1.178 53.209 52.037 -0.009 0.000 0.661 880 A CB -0.693 18.279 19.000 -0.047 0.000 0.801 880 A HN 0.422 nan 8.150 nan 0.000 0.452 881 I N -2.268 118.196 120.570 -0.177 0.000 2.353 881 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 881 I C 1.808 177.570 176.117 -0.591 0.000 1.119 881 I CA 1.252 62.269 61.300 -0.472 0.000 1.417 881 I CB -0.137 37.398 38.000 -0.775 0.000 1.078 881 I HN 0.355 nan 8.210 nan 0.000 0.421 882 F N -1.482 118.421 119.950 -0.078 0.000 2.678 882 F HA 0.162 4.688 4.527 -0.002 0.000 0.291 882 F C 0.122 175.740 175.800 -0.303 0.000 1.123 882 F CA -0.227 57.638 58.000 -0.224 0.000 1.395 882 F CB 0.186 38.985 39.000 -0.334 0.000 1.121 882 F HN -0.175 nan 8.300 nan 0.000 0.592 883 Y N 1.039 121.401 120.300 0.103 0.000 2.345 883 Y HA 0.336 4.885 4.550 -0.002 0.000 0.331 883 Y C 0.892 176.816 175.900 0.039 0.000 0.959 883 Y CA -1.168 56.985 58.100 0.088 0.000 1.204 883 Y CB 0.979 39.479 38.460 0.067 0.000 1.135 883 Y HN -0.258 nan 8.280 nan 0.000 0.477 884 K N 1.842 122.339 120.400 0.161 0.000 2.400 884 K HA 0.104 4.423 4.320 -0.002 0.000 0.194 884 K C -0.324 176.325 176.600 0.081 0.000 1.033 884 K CA 0.357 56.694 56.287 0.084 0.000 1.021 884 K CB -0.296 32.235 32.500 0.051 0.000 0.808 884 K HN 0.879 nan 8.250 nan 0.000 0.505 885 N N -1.766 117.003 118.700 0.115 0.000 3.339 885 N HA 0.081 4.820 4.740 -0.002 0.000 0.275 885 N C -0.385 175.180 175.510 0.093 0.000 1.514 885 N CA -0.569 52.528 53.050 0.078 0.000 0.879 885 N CB 0.059 38.578 38.487 0.053 0.000 1.557 885 N HN -0.386 nan 8.380 nan 0.000 0.524 886 D N -0.496 119.939 120.400 0.058 0.000 2.178 886 D HA -0.071 4.568 4.640 -0.002 0.000 0.202 886 D C 0.424 176.764 176.300 0.066 0.000 0.974 886 D CA 1.053 55.086 54.000 0.054 0.000 0.841 886 D CB -0.251 40.572 40.800 0.038 0.000 0.953 886 D HN 0.496 nan 8.370 nan 0.000 0.478 887 D N 1.107 121.534 120.400 0.045 0.000 2.123 887 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 887 D C 1.467 177.775 176.300 0.014 0.000 0.992 887 D CA 0.894 54.899 54.000 0.009 0.000 0.833 887 D CB -0.226 40.558 40.800 -0.026 0.000 0.954 887 D HN 0.171 nan 8.370 nan 0.000 0.455 888 D N 0.040 120.503 120.400 0.106 0.000 2.149 888 D HA -0.102 4.537 4.640 -0.002 0.000 0.198 888 D C 2.280 178.867 176.300 0.478 0.000 0.990 888 D CA 0.401 54.573 54.000 0.287 0.000 0.839 888 D CB -0.165 40.884 40.800 0.415 0.000 0.948 888 D HN 0.102 nan 8.370 nan 0.000 0.460 889 V N 0.867 120.997 119.914 0.361 0.000 2.307 889 V HA -0.202 3.917 4.120 -0.002 0.000 0.245 889 V C 2.278 178.518 176.094 0.244 0.000 1.045 889 V CA 1.445 63.899 62.300 0.256 0.000 1.024 889 V CB -0.355 31.456 31.823 -0.019 0.000 0.651 889 V HN 0.152 nan 8.190 nan 0.000 0.449 890 K N -0.029 120.464 120.400 0.155 0.000 2.152 890 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 890 K C 2.272 178.932 176.600 0.100 0.000 1.048 890 K CA 1.391 57.748 56.287 0.116 0.000 0.933 890 K CB -0.207 32.326 32.500 0.056 0.000 0.721 890 K HN 0.369 nan 8.250 nan 0.000 0.447 891 R N 0.687 121.217 120.500 0.049 0.000 2.275 891 R HA -0.023 4.316 4.340 -0.002 0.000 0.199 891 R C 0.226 176.662 176.300 0.228 0.000 0.989 891 R CA 0.195 56.259 56.100 -0.060 0.000 1.016 891 R CB 0.085 30.023 30.300 -0.604 0.000 0.918 891 R HN 0.081 nan 8.270 nan 0.000 0.473 892 D N 1.219 121.875 120.400 0.428 0.000 2.383 892 D HA -0.034 4.605 4.640 -0.002 0.000 0.245 892 D C 0.356 176.857 176.300 0.334 0.000 1.263 892 D CA -0.143 54.156 54.000 0.499 0.000 0.936 892 D CB 0.207 41.346 40.800 0.566 0.000 1.053 892 D HN 0.228 nan 8.370 nan 0.000 0.507 893 N N 2.467 121.328 118.700 0.268 0.000 2.289 893 N HA -0.176 4.563 4.740 -0.002 0.000 0.184 893 N C 1.099 176.724 175.510 0.191 0.000 1.016 893 N CA 0.842 54.008 53.050 0.192 0.000 0.872 893 N CB 0.047 38.620 38.487 0.144 0.000 0.973 893 N HN 0.435 nan 8.380 nan 0.000 0.433 894 E N 0.003 120.323 120.200 0.201 0.000 2.051 894 E HA -0.068 4.281 4.350 -0.002 0.000 0.189 894 E C 1.625 178.330 176.600 0.173 0.000 0.979 894 E CA 0.596 57.083 56.400 0.145 0.000 0.803 894 E CB -0.042 29.708 29.700 0.084 0.000 0.761 894 E HN 0.293 nan 8.360 nan 0.000 0.451 895 I N 1.516 122.213 120.570 0.212 0.000 2.394 895 I HA -0.257 3.912 4.170 -0.002 0.000 0.251 895 I C 2.059 178.482 176.117 0.509 0.000 1.136 895 I CA 1.300 62.778 61.300 0.296 0.000 1.425 895 I CB -0.033 38.118 38.000 0.251 0.000 1.079 895 I HN 0.027 nan 8.210 nan 0.000 0.425 896 Q N -0.233 119.798 119.800 0.385 0.000 2.050 896 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 896 Q C 2.431 178.598 176.000 0.278 0.000 0.980 896 Q CA 1.896 57.885 55.803 0.310 0.000 0.840 896 Q CB -0.715 28.145 28.738 0.203 0.000 0.898 896 Q HN 0.450 nan 8.270 nan 0.000 0.424 897 S N 0.331 116.190 115.700 0.264 0.000 2.383 897 S HA -0.135 4.334 4.470 -0.002 0.000 0.227 897 S C 1.339 176.128 174.600 0.315 0.000 1.026 897 S CA 0.853 59.209 58.200 0.260 0.000 0.981 897 S CB -0.329 62.996 63.200 0.208 0.000 0.818 897 S HN 0.510 nan 8.310 nan 0.000 0.472 898 W N 1.860 123.243 121.300 0.139 0.000 2.354 898 W HA -0.123 4.536 4.660 -0.002 0.000 0.315 898 W C 1.844 178.433 176.519 0.116 0.000 1.206 898 W CA 0.966 58.385 57.345 0.123 0.000 1.290 898 W CB -0.602 28.923 29.460 0.109 0.000 1.152 898 W HN 0.217 nan 8.180 nan 0.000 0.489 899 I N -0.294 120.404 120.570 0.214 0.000 2.353 899 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 899 I C 2.310 178.323 176.117 -0.173 0.000 1.119 899 I CA 1.536 62.738 61.300 -0.163 0.000 1.417 899 I CB -1.269 36.583 38.000 -0.247 0.000 1.078 899 I HN 0.180 nan 8.210 nan 0.000 0.421 900 Y N 0.965 121.204 120.300 -0.100 0.000 2.224 900 Y HA -0.290 4.259 4.550 -0.002 0.000 0.289 900 Y C 2.302 178.178 175.900 -0.040 0.000 1.146 900 Y CA 2.164 60.229 58.100 -0.058 0.000 1.182 900 Y CB -0.390 38.062 38.460 -0.014 0.000 0.983 900 Y HN 0.262 nan 8.280 nan 0.000 0.524 901 D N -0.701 119.697 120.400 -0.003 0.000 2.097 901 D HA -0.166 4.473 4.640 -0.002 0.000 0.195 901 D C 2.227 178.387 176.300 -0.234 0.000 0.989 901 D CA 1.607 55.607 54.000 -0.000 0.000 0.827 901 D CB -0.180 40.754 40.800 0.223 0.000 0.966 901 D HN 0.259 nan 8.370 nan 0.000 0.456 902 V N -0.106 119.571 119.914 -0.395 0.000 2.307 902 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 902 V C 2.337 178.086 176.094 -0.575 0.000 1.045 902 V CA 2.023 63.932 62.300 -0.653 0.000 1.024 902 V CB -0.809 30.242 31.823 -1.287 0.000 0.651 902 V HN 0.335 nan 8.190 nan 0.000 0.449 903 H N 0.899 119.629 119.070 -0.566 0.000 2.289 903 H HA -0.262 4.293 4.556 -0.002 0.000 0.294 903 H C 2.223 177.278 175.328 -0.455 0.000 1.095 903 H CA 2.631 58.410 56.048 -0.448 0.000 1.256 903 H CB 0.039 29.545 29.762 -0.427 0.000 1.359 903 H HN 0.309 nan 8.280 nan 0.000 0.487 904 K N -0.411 119.601 120.400 -0.647 0.000 2.128 904 K HA 0.083 4.402 4.320 -0.002 0.000 0.202 904 K C 1.143 177.436 176.600 -0.511 0.000 1.050 904 K CA 1.641 57.560 56.287 -0.613 0.000 0.966 904 K CB 0.324 32.400 32.500 -0.707 0.000 0.759 904 K HN 0.522 nan 8.250 nan 0.000 0.454 905 N N -1.562 116.775 118.700 -0.606 0.000 2.210 905 N HA 0.164 4.903 4.740 -0.002 0.000 0.203 905 N C 1.060 175.916 175.510 -1.090 0.000 1.175 905 N CA 0.281 52.833 53.050 -0.830 0.000 0.894 905 N CB 1.130 38.951 38.487 -1.110 0.000 1.041 905 N HN 0.203 nan 8.380 nan 0.000 0.506 906 G N 0.072 108.371 108.800 -0.834 0.000 2.688 906 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.214 906 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.214 906 G C -0.504 174.446 174.900 0.084 0.000 1.211 906 G CA -0.082 44.706 45.100 -0.519 0.000 0.853 906 G HN 0.133 nan 8.290 nan 0.000 0.591 907 W N 2.784 123.951 121.300 -0.222 0.000 2.147 907 W HA 0.604 5.263 4.660 -0.002 0.000 0.325 907 W C -0.142 176.353 176.519 -0.040 0.000 0.855 907 W CA -1.866 55.482 57.345 0.005 0.000 1.642 907 W CB -0.338 29.126 29.460 0.006 0.000 1.750 907 W HN -0.019 nan 8.180 nan 0.000 0.359 908 R N 0.946 121.512 120.500 0.110 0.000 2.370 908 R HA 0.227 4.566 4.340 -0.002 0.000 0.309 908 R C 0.113 176.397 176.300 -0.027 0.000 1.059 908 R CA -0.342 55.703 56.100 -0.092 0.000 0.981 908 R CB 0.865 31.019 30.300 -0.244 0.000 0.972 908 R HN -0.058 nan 8.270 nan 0.000 0.437 909 V N 5.077 124.938 119.914 -0.089 0.000 2.302 909 V HA -0.006 4.113 4.120 -0.002 0.000 0.244 909 V C 0.393 176.313 176.094 -0.289 0.000 1.160 909 V CA -0.051 62.140 62.300 -0.181 0.000 1.127 909 V CB -0.649 31.053 31.823 -0.200 0.000 1.253 909 V HN 0.645 nan 8.190 nan 0.000 0.496 910 N N 4.940 123.303 118.700 -0.561 0.000 2.448 910 N HA 0.448 5.187 4.740 -0.002 0.000 0.274 910 N C -2.545 172.860 175.510 -0.176 0.000 1.239 910 N CA -1.953 50.842 53.050 -0.425 0.000 0.982 910 N CB 0.604 38.790 38.487 -0.502 0.000 1.199 910 N HN 0.192 nan 8.380 nan 0.000 0.576 911 P HA 0.085 nan 4.420 nan 0.000 0.262 911 P C 0.487 177.868 177.300 0.136 0.000 1.182 911 P CA 0.936 64.047 63.100 0.019 0.000 0.761 911 P CB 0.194 31.896 31.700 0.003 0.000 0.795 912 G N 1.419 110.276 108.800 0.094 0.000 2.176 912 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.253 912 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.253 912 G C 0.053 174.984 174.900 0.051 0.000 0.979 912 G CA -0.388 44.755 45.100 0.072 0.000 0.641 912 G HN 0.668 nan 8.290 nan 0.000 0.530 913 H N 0.687 119.696 119.070 -0.102 0.000 2.467 913 H HA 0.373 4.928 4.556 -0.002 0.000 0.331 913 H C 0.283 175.461 175.328 -0.251 0.000 1.120 913 H CA -0.798 55.141 56.048 -0.181 0.000 1.270 913 H CB 1.012 30.650 29.762 -0.207 0.000 1.466 913 H HN 0.166 nan 8.280 nan 0.000 0.504 914 Q N 1.453 121.129 119.800 -0.207 0.000 2.492 914 Q HA -0.027 4.312 4.340 -0.002 0.000 0.238 914 Q C -0.174 175.597 176.000 -0.382 0.000 1.045 914 Q CA 0.075 55.747 55.803 -0.219 0.000 0.934 914 Q CB 0.607 29.247 28.738 -0.163 0.000 1.276 914 Q HN 0.642 nan 8.270 nan 0.000 0.521 915 D N -0.042 120.215 120.400 -0.238 0.000 2.488 915 D HA -0.096 4.542 4.640 -0.002 0.000 0.238 915 D C 0.451 176.612 176.300 -0.232 0.000 1.138 915 D CA 0.323 54.191 54.000 -0.221 0.000 0.873 915 D CB 0.540 41.299 40.800 -0.070 0.000 1.183 915 D HN 0.333 nan 8.370 nan 0.000 0.458 916 H N 3.037 122.133 119.070 0.043 0.000 2.539 916 H HA 0.194 4.749 4.556 -0.002 0.000 0.269 916 H C 1.606 177.081 175.328 0.246 0.000 0.980 916 H CA 0.660 56.789 56.048 0.135 0.000 1.152 916 H CB 0.445 30.326 29.762 0.199 0.000 1.407 916 H HN 0.702 nan 8.280 nan 0.000 0.564 917 G N 1.063 110.003 108.800 0.233 0.000 2.166 917 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.260 917 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.260 917 G C 0.246 175.254 174.900 0.179 0.000 0.986 917 G CA 0.513 45.734 45.100 0.202 0.000 0.683 917 G HN 0.259 nan 8.290 nan 0.000 0.527 918 V N 2.873 122.893 119.914 0.177 0.000 2.385 918 V HA 0.399 4.518 4.120 -0.002 0.000 0.269 918 V C -1.012 175.122 176.094 0.068 0.000 1.043 918 V CA -1.423 60.913 62.300 0.061 0.000 0.906 918 V CB 1.196 32.976 31.823 -0.072 0.000 0.995 918 V HN 0.239 nan 8.190 nan 0.000 0.467 919 P HA 0.136 nan 4.420 nan 0.000 0.269 919 P C 0.418 177.507 177.300 -0.351 0.000 1.215 919 P CA -0.171 62.814 63.100 -0.192 0.000 0.780 919 P CB 1.089 32.636 31.700 -0.255 0.000 0.898 920 A N 1.534 124.058 122.820 -0.494 0.000 2.123 920 A HA 0.175 4.494 4.320 -0.002 0.000 0.214 920 A C 0.895 178.375 177.584 -0.173 0.000 1.152 920 A CA 1.191 52.904 52.037 -0.540 0.000 0.728 920 A CB -0.500 18.156 19.000 -0.573 0.000 0.814 920 A HN 0.725 nan 8.150 nan 0.000 0.464 921 S N -2.460 113.100 115.700 -0.234 0.000 2.615 921 S HA 0.719 5.188 4.470 -0.002 0.000 0.269 921 S C -1.048 173.396 174.600 -0.260 0.000 1.161 921 S CA -0.790 57.316 58.200 -0.157 0.000 0.817 921 S CB 0.655 63.825 63.200 -0.051 0.000 1.131 921 S HN 0.107 nan 8.310 nan 0.000 0.467 922 F N 0.751 120.746 119.950 0.074 0.000 2.458 922 F HA 0.569 5.095 4.527 -0.002 0.000 0.336 922 F C 1.176 177.000 175.800 0.041 0.000 1.114 922 F CA -0.525 57.512 58.000 0.062 0.000 0.987 922 F CB 2.066 41.109 39.000 0.072 0.000 1.130 922 F HN 0.718 nan 8.300 nan 0.000 0.458 923 E N 0.569 120.913 120.200 0.240 0.000 2.465 923 E HA 0.104 4.453 4.350 -0.002 0.000 0.209 923 E C -0.354 176.311 176.600 0.107 0.000 0.951 923 E CA 0.069 56.550 56.400 0.134 0.000 0.997 923 E CB 0.762 30.515 29.700 0.088 0.000 1.025 923 E HN 0.489 nan 8.360 nan 0.000 0.500 924 S N -1.762 114.007 115.700 0.115 0.000 2.596 924 S HA 0.432 4.901 4.470 -0.002 0.000 0.270 924 S C 0.336 174.910 174.600 -0.044 0.000 1.155 924 S CA -0.922 57.303 58.200 0.042 0.000 0.827 924 S CB 1.662 64.891 63.200 0.049 0.000 1.130 924 S HN -0.033 nan 8.310 nan 0.000 0.467 925 R N 0.900 121.353 120.500 -0.078 0.000 2.081 925 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 925 R C 1.830 178.058 176.300 -0.120 0.000 1.131 925 R CA 1.760 57.765 56.100 -0.157 0.000 0.960 925 R CB -0.389 29.852 30.300 -0.099 0.000 0.856 925 R HN 0.816 nan 8.270 nan 0.000 0.436 926 E N 1.200 121.376 120.200 -0.040 0.000 2.110 926 E HA -0.264 4.085 4.350 -0.002 0.000 0.193 926 E C 1.854 178.472 176.600 0.030 0.000 0.988 926 E CA 1.132 57.531 56.400 -0.002 0.000 0.804 926 E CB -0.429 29.289 29.700 0.030 0.000 0.745 926 E HN 0.458 nan 8.360 nan 0.000 0.458 927 Q N 0.344 120.183 119.800 0.064 0.000 2.079 927 Q HA -0.126 4.213 4.340 -0.002 0.000 0.200 927 Q C 2.291 178.372 176.000 0.134 0.000 0.974 927 Q CA 0.976 56.882 55.803 0.172 0.000 0.840 927 Q CB -0.042 28.867 28.738 0.284 0.000 0.898 927 Q HN 0.254 nan 8.270 nan 0.000 0.430 928 L N 1.310 122.419 121.223 -0.190 0.000 2.046 928 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 928 L C 2.295 178.995 176.870 -0.283 0.000 1.077 928 L CA 2.020 56.480 54.840 -0.633 0.000 0.747 928 L CB -0.562 40.976 42.059 -0.869 0.000 0.896 928 L HN 0.118 nan 8.230 nan 0.000 0.432 929 K N -0.482 119.805 120.400 -0.190 0.000 2.063 929 K HA -0.275 4.044 4.320 -0.002 0.000 0.208 929 K C 2.161 178.724 176.600 -0.063 0.000 1.048 929 K CA 1.928 58.133 56.287 -0.137 0.000 0.928 929 K CB -0.243 32.190 32.500 -0.112 0.000 0.713 929 K HN 0.556 nan 8.250 nan 0.000 0.442 930 E N -0.005 120.224 120.200 0.048 0.000 2.051 930 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 930 E C 1.860 178.559 176.600 0.166 0.000 0.991 930 E CA 1.512 58.009 56.400 0.162 0.000 0.799 930 E CB 0.097 29.958 29.700 0.268 0.000 0.748 930 E HN 0.170 nan 8.360 nan 0.000 0.449 931 V N 1.292 121.324 119.914 0.198 0.000 2.343 931 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 931 V C 2.446 178.598 176.094 0.097 0.000 1.051 931 V CA 1.453 63.881 62.300 0.212 0.000 1.036 931 V CB -0.408 31.688 31.823 0.455 0.000 0.654 931 V HN 0.338 nan 8.190 nan 0.000 0.451 932 L N -0.522 120.729 121.223 0.047 0.000 2.056 932 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 932 L C 2.654 179.467 176.870 -0.093 0.000 1.078 932 L CA 1.804 56.635 54.840 -0.015 0.000 0.749 932 L CB -0.930 41.064 42.059 -0.108 0.000 0.901 932 L HN 0.351 nan 8.230 nan 0.000 0.433 933 T N -0.803 113.636 114.554 -0.192 0.000 2.652 933 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 933 T C 2.135 176.617 174.700 -0.363 0.000 1.039 933 T CA 1.747 63.592 62.100 -0.425 0.000 1.153 933 T CB -0.222 68.204 68.868 -0.737 0.000 0.863 933 T HN 0.263 nan 8.240 nan 0.000 0.428 934 S N 1.382 117.022 115.700 -0.100 0.000 2.372 934 S HA -0.124 4.345 4.470 -0.002 0.000 0.227 934 S C 1.951 176.654 174.600 0.172 0.000 1.044 934 S CA 1.169 59.523 58.200 0.256 0.000 1.050 934 S CB -0.609 62.775 63.200 0.307 0.000 0.901 934 S HN 0.275 nan 8.310 nan 0.000 0.447 935 L N 1.611 122.812 121.223 -0.036 0.000 2.005 935 L HA -0.010 4.329 4.340 -0.002 0.000 0.207 935 L C 2.244 179.126 176.870 0.020 0.000 1.072 935 L CA 1.589 56.332 54.840 -0.162 0.000 0.744 935 L CB -0.691 41.231 42.059 -0.229 0.000 0.895 935 L HN 0.144 nan 8.230 nan 0.000 0.433 936 V N -0.679 119.289 119.914 0.090 0.000 2.427 936 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 936 V C 2.311 178.477 176.094 0.120 0.000 1.051 936 V CA 1.953 64.297 62.300 0.073 0.000 1.048 936 V CB -0.835 30.893 31.823 -0.158 0.000 0.666 936 V HN 0.520 nan 8.190 nan 0.000 0.456 937 F N 1.395 121.352 119.950 0.011 0.000 2.134 937 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 937 F C 2.406 178.353 175.800 0.245 0.000 1.097 937 F CA 2.271 60.355 58.000 0.139 0.000 1.264 937 F CB -0.450 38.674 39.000 0.207 0.000 1.001 937 F HN 0.119 nan 8.300 nan 0.000 0.479 938 T N 0.446 115.213 114.554 0.355 0.000 2.737 938 T HA -0.193 4.156 4.350 -0.002 0.000 0.265 938 T C 1.867 176.685 174.700 0.196 0.000 1.038 938 T CA 1.785 64.052 62.100 0.279 0.000 1.144 938 T CB -0.843 68.216 68.868 0.318 0.000 0.866 938 T HN 0.265 nan 8.240 nan 0.000 0.434 939 F N 1.804 121.870 119.950 0.193 0.000 2.161 939 F HA -0.190 4.335 4.527 -0.002 0.000 0.300 939 F C 2.771 178.694 175.800 0.205 0.000 1.089 939 F CA 1.151 59.257 58.000 0.176 0.000 1.282 939 F CB -0.136 38.983 39.000 0.198 0.000 1.010 939 F HN 0.261 nan 8.300 nan 0.000 0.485 940 S N -1.375 114.545 115.700 0.365 0.000 2.460 940 S HA -0.087 4.382 4.470 -0.002 0.000 0.185 940 S C 1.990 176.700 174.600 0.182 0.000 0.908 940 S CA 0.615 58.998 58.200 0.305 0.000 0.894 940 S CB -0.878 62.489 63.200 0.278 0.000 0.855 940 S HN 0.298 nan 8.310 nan 0.000 0.574 941 C N 1.830 121.069 119.300 -0.103 0.000 2.436 941 C HA 0.014 4.473 4.460 -0.002 0.000 0.277 941 C C 3.060 177.952 174.990 -0.165 0.000 1.241 941 C CA 1.352 60.204 59.018 -0.276 0.000 1.721 941 C CB -1.405 25.817 27.740 -0.864 0.000 2.043 941 C HN 0.769 nan 8.230 nan 0.000 0.472 942 Q N 0.445 120.091 119.800 -0.258 0.000 2.050 942 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 942 Q C 2.203 178.332 176.000 0.215 0.000 0.980 942 Q CA 1.955 57.845 55.803 0.145 0.000 0.840 942 Q CB -0.802 28.117 28.738 0.302 0.000 0.898 942 Q HN 0.816 nan 8.270 nan 0.000 0.424 943 H N -0.679 118.481 119.070 0.151 0.000 2.352 943 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 943 H C 1.622 177.037 175.328 0.144 0.000 1.097 943 H CA 1.637 57.781 56.048 0.159 0.000 1.311 943 H CB 0.007 29.868 29.762 0.166 0.000 1.377 943 H HN 0.391 nan 8.280 nan 0.000 0.504 944 A N 1.412 124.340 122.820 0.180 0.000 1.883 944 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 944 A C 2.743 180.429 177.584 0.170 0.000 1.186 944 A CA 2.095 54.327 52.037 0.325 0.000 0.624 944 A CB -1.246 18.037 19.000 0.472 0.000 0.822 944 A HN 0.604 nan 8.150 nan 0.000 0.444 945 A N -0.389 122.552 122.820 0.201 0.000 1.940 945 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 945 A C 2.162 179.751 177.584 0.007 0.000 1.176 945 A CA 2.261 54.438 52.037 0.234 0.000 0.631 945 A CB -0.952 18.356 19.000 0.513 0.000 0.814 945 A HN 1.275 nan 8.150 nan 0.000 0.446 946 V N -3.164 116.720 119.914 -0.049 0.000 3.650 946 V HA 0.126 4.245 4.120 -0.002 0.000 0.271 946 V C 1.354 177.290 176.094 -0.263 0.000 1.281 946 V CA 1.269 63.526 62.300 -0.072 0.000 1.120 946 V CB -0.457 31.415 31.823 0.082 0.000 0.856 946 V HN 0.615 nan 8.190 nan 0.000 0.443 947 N N 0.426 118.800 118.700 -0.544 0.000 2.607 947 N HA 0.121 4.860 4.740 -0.002 0.000 0.207 947 N C 1.522 176.587 175.510 -0.741 0.000 1.040 947 N CA 0.766 53.292 53.050 -0.874 0.000 0.947 947 N CB 0.139 37.775 38.487 -1.418 0.000 1.293 947 N HN 0.484 nan 8.380 nan 0.000 0.446 948 F N 1.943 121.700 119.950 -0.322 0.000 2.699 948 F HA 0.055 4.581 4.527 -0.002 0.000 0.298 948 F C 2.411 177.963 175.800 -0.414 0.000 1.154 948 F CA 0.456 58.298 58.000 -0.262 0.000 1.457 948 F CB 0.074 39.036 39.000 -0.063 0.000 1.106 948 F HN 0.128 nan 8.300 nan 0.000 0.585 949 S N -0.827 114.483 115.700 -0.650 0.000 2.561 949 S HA -0.127 4.341 4.470 -0.002 0.000 0.225 949 S C 1.635 175.969 174.600 -0.444 0.000 0.977 949 S CA 0.321 57.849 58.200 -1.119 0.000 0.926 949 S CB -0.370 62.176 63.200 -1.091 0.000 0.769 949 S HN 0.482 nan 8.310 nan 0.000 0.533 950 Q N 1.071 120.718 119.800 -0.256 0.000 2.230 950 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 950 Q C 2.236 178.285 176.000 0.082 0.000 0.963 950 Q CA 0.886 56.678 55.803 -0.019 0.000 0.866 950 Q CB -0.131 28.647 28.738 0.068 0.000 0.931 950 Q HN 0.484 nan 8.270 nan 0.000 0.452 951 K N 1.310 121.729 120.400 0.031 0.000 2.026 951 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 951 K C 1.140 177.770 176.600 0.050 0.000 1.048 951 K CA 1.593 57.916 56.287 0.060 0.000 0.929 951 K CB -0.037 32.510 32.500 0.077 0.000 0.713 951 K HN 0.148 nan 8.250 nan 0.000 0.439 952 D N -0.536 119.902 120.400 0.064 0.000 2.144 952 D HA -0.147 4.492 4.640 -0.002 0.000 0.200 952 D C 1.995 178.315 176.300 0.034 0.000 0.978 952 D CA 1.117 55.159 54.000 0.070 0.000 0.833 952 D CB -0.176 40.735 40.800 0.186 0.000 0.961 952 D HN 0.478 nan 8.370 nan 0.000 0.470 953 H N -1.161 117.830 119.070 -0.131 0.000 2.343 953 H HA -0.051 4.504 4.556 -0.002 0.000 0.303 953 H C 1.210 176.356 175.328 -0.303 0.000 1.068 953 H CA 1.517 57.379 56.048 -0.309 0.000 1.359 953 H CB 0.096 29.488 29.762 -0.617 0.000 1.402 953 H HN 0.124 nan 8.280 nan 0.000 0.515 954 Y N -1.286 119.065 120.300 0.085 0.000 2.449 954 Y HA 0.211 4.760 4.550 -0.002 0.000 0.254 954 Y C 2.443 178.322 175.900 -0.036 0.000 1.140 954 Y CA 0.050 58.160 58.100 0.017 0.000 1.272 954 Y CB 0.597 39.070 38.460 0.022 0.000 1.114 954 Y HN 0.311 nan 8.280 nan 0.000 0.525 955 G N 0.653 109.518 108.800 0.108 0.000 2.442 955 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.219 955 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.219 955 G C 0.195 175.204 174.900 0.182 0.000 1.141 955 G CA 0.405 45.542 45.100 0.062 0.000 0.763 955 G HN 0.260 nan 8.290 nan 0.000 0.554 956 F N 2.070 122.005 119.950 -0.025 0.000 2.334 956 F HA 0.461 4.987 4.527 -0.002 0.000 0.367 956 F C 1.467 177.158 175.800 -0.181 0.000 1.115 956 F CA -0.787 57.196 58.000 -0.028 0.000 1.116 956 F CB 0.992 39.943 39.000 -0.082 0.000 1.230 956 F HN -0.076 nan 8.300 nan 0.000 0.484 957 T N 6.064 120.216 114.554 -0.670 0.000 2.720 957 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 957 T C -0.900 173.269 174.700 -0.885 0.000 1.037 957 T CA 1.768 63.500 62.100 -0.615 0.000 1.144 957 T CB -0.769 67.837 68.868 -0.436 0.000 0.864 957 T HN 0.421 nan 8.240 nan 0.000 0.444 958 P HA -0.057 nan 4.420 nan 0.000 0.221 958 P C 1.307 178.293 177.300 -0.523 0.000 1.145 958 P CA 0.687 63.066 63.100 -1.202 0.000 0.795 958 P CB -0.217 30.407 31.700 -1.793 0.000 0.775 959 N N -0.092 118.342 118.700 -0.444 0.000 2.289 959 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 959 N C 0.046 175.524 175.510 -0.053 0.000 1.016 959 N CA 1.060 54.126 53.050 0.027 0.000 0.872 959 N CB 0.070 38.605 38.487 0.079 0.000 0.973 959 N HN -0.049 nan 8.380 nan 0.000 0.433 960 A N 1.021 123.765 122.820 -0.126 0.000 2.913 960 A HA 0.306 4.625 4.320 -0.002 0.000 0.284 960 A C -2.783 174.829 177.584 0.046 0.000 1.273 960 A CA -0.930 51.075 52.037 -0.053 0.000 0.899 960 A CB 0.772 19.609 19.000 -0.272 0.000 1.444 960 A HN 0.071 nan 8.150 nan 0.000 0.586 961 P HA 0.408 nan 4.420 nan 0.000 0.271 961 P C 0.595 177.875 177.300 -0.033 0.000 1.218 961 P CA 0.308 63.327 63.100 -0.136 0.000 0.780 961 P CB 1.772 33.302 31.700 -0.284 0.000 0.901 962 A N 3.013 125.795 122.820 -0.063 0.000 2.419 962 A HA 0.340 4.659 4.320 -0.002 0.000 0.233 962 A C 0.720 178.253 177.584 -0.086 0.000 1.217 962 A CA 0.165 52.174 52.037 -0.047 0.000 0.944 962 A CB 0.012 18.954 19.000 -0.095 0.000 1.025 962 A HN 0.486 nan 8.150 nan 0.000 0.524 963 I N 0.640 121.136 120.570 -0.123 0.000 2.608 963 I HA 0.462 4.631 4.170 -0.002 0.000 0.295 963 I C -1.145 174.872 176.117 -0.167 0.000 1.049 963 I CA -0.675 60.550 61.300 -0.124 0.000 1.063 963 I CB 2.208 40.125 38.000 -0.137 0.000 1.248 963 I HN 0.024 nan 8.210 nan 0.000 0.424 964 L N 5.254 126.391 121.223 -0.144 0.000 2.370 964 L HA 0.558 4.897 4.340 -0.002 0.000 0.266 964 L C 0.571 177.430 176.870 -0.018 0.000 1.002 964 L CA -0.697 54.020 54.840 -0.205 0.000 0.818 964 L CB 2.380 44.126 42.059 -0.522 0.000 1.325 964 L HN 0.580 nan 8.230 nan 0.000 0.418 965 R N -0.332 120.133 120.500 -0.058 0.000 2.397 965 R HA 0.258 4.596 4.340 -0.002 0.000 0.241 965 R C -0.337 175.827 176.300 -0.226 0.000 0.914 965 R CA -0.064 55.979 56.100 -0.095 0.000 1.071 965 R CB 0.459 30.614 30.300 -0.241 0.000 1.116 965 R HN 0.483 nan 8.270 nan 0.000 0.524 966 H N -0.055 119.051 119.070 0.061 0.000 2.928 966 H HA 0.327 4.881 4.556 -0.002 0.000 0.371 966 H C -2.501 172.518 175.328 -0.515 0.000 1.186 966 H CA -2.275 53.647 56.048 -0.210 0.000 1.134 966 H CB 2.212 31.939 29.762 -0.058 0.000 1.824 966 H HN -0.156 nan 8.280 nan 0.000 0.554 967 P HA 0.129 nan 4.420 nan 0.000 0.274 967 P C -2.544 174.734 177.300 -0.037 0.000 1.246 967 P CA -1.374 61.383 63.100 -0.571 0.000 0.795 967 P CB 0.024 31.424 31.700 -0.501 0.000 1.006 968 P HA 0.213 nan 4.420 nan 0.000 0.272 968 P C -2.271 174.971 177.300 -0.096 0.000 1.230 968 P CA -1.307 61.527 63.100 -0.443 0.000 0.788 968 P CB -1.232 29.893 31.700 -0.957 0.000 0.949 969 P HA 0.205 nan 4.420 nan 0.000 0.272 969 P C 0.003 177.386 177.300 0.139 0.000 1.223 969 P CA -0.056 63.116 63.100 0.120 0.000 0.784 969 P CB 0.880 32.712 31.700 0.220 0.000 0.923 970 K N 0.532 121.004 120.400 0.121 0.000 2.387 970 K HA 0.142 4.461 4.320 -0.002 0.000 0.203 970 K C 0.606 177.263 176.600 0.095 0.000 1.030 970 K CA -0.022 56.321 56.287 0.093 0.000 1.099 970 K CB 0.338 32.872 32.500 0.058 0.000 0.863 970 K HN 0.522 nan 8.250 nan 0.000 0.529 971 K N -0.381 120.108 120.400 0.147 0.000 2.571 971 K HA 0.339 4.658 4.320 -0.002 0.000 0.289 971 K C -1.323 175.416 176.600 0.231 0.000 1.028 971 K CA -1.050 55.309 56.287 0.119 0.000 0.895 971 K CB 1.393 33.941 32.500 0.080 0.000 1.534 971 K HN -0.281 nan 8.250 nan 0.000 0.421 972 K N -0.341 120.150 120.400 0.152 0.000 2.090 972 K HA 0.401 4.720 4.320 -0.002 0.000 0.249 972 K C 0.481 177.221 176.600 0.234 0.000 0.995 972 K CA 0.012 56.461 56.287 0.269 0.000 0.914 972 K CB 1.140 33.699 32.500 0.099 0.000 1.057 972 K HN 0.971 nan 8.250 nan 0.000 0.462 973 G N 0.845 109.811 108.800 0.276 0.000 2.176 973 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.253 973 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.253 973 G C 0.682 175.683 174.900 0.169 0.000 0.979 973 G CA 0.484 45.703 45.100 0.197 0.000 0.641 973 G HN 0.730 nan 8.290 nan 0.000 0.530 974 E N 0.288 120.596 120.200 0.179 0.000 2.112 974 E HA 0.321 4.670 4.350 -0.002 0.000 0.190 974 E C 1.852 178.516 176.600 0.108 0.000 0.979 974 E CA 0.477 56.954 56.400 0.127 0.000 0.814 974 E CB 0.048 29.822 29.700 0.123 0.000 0.762 974 E HN 0.798 nan 8.360 nan 0.000 0.460 975 A N 1.927 124.829 122.820 0.137 0.000 2.511 975 A HA 0.215 4.534 4.320 -0.002 0.000 0.242 975 A C 0.435 178.058 177.584 0.065 0.000 1.069 975 A CA 0.232 52.337 52.037 0.114 0.000 0.763 975 A CB 0.066 19.160 19.000 0.157 0.000 1.001 975 A HN 0.186 nan 8.150 nan 0.000 0.498 976 T N -0.079 114.432 114.554 -0.073 0.000 2.887 976 T HA 0.451 4.800 4.350 -0.002 0.000 0.292 976 T C 0.767 175.236 174.700 -0.386 0.000 1.087 976 T CA -0.403 61.500 62.100 -0.329 0.000 1.009 976 T CB 0.759 69.525 68.868 -0.169 0.000 1.203 976 T HN 0.656 nan 8.240 nan 0.000 0.518 977 L N 0.904 121.783 121.223 -0.574 0.000 2.043 977 L HA -0.105 4.234 4.340 -0.002 0.000 0.212 977 L C 2.822 179.604 176.870 -0.147 0.000 1.075 977 L CA 2.429 57.111 54.840 -0.263 0.000 0.752 977 L CB -0.964 40.979 42.059 -0.194 0.000 0.891 977 L HN 0.970 nan 8.230 nan 0.000 0.432 978 Q N -0.955 118.771 119.800 -0.123 0.000 2.050 978 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 978 Q C 2.191 178.165 176.000 -0.042 0.000 0.980 978 Q CA 2.366 58.130 55.803 -0.066 0.000 0.840 978 Q CB -0.256 28.452 28.738 -0.051 0.000 0.898 978 Q HN 0.724 nan 8.270 nan 0.000 0.424 979 S N 0.250 115.921 115.700 -0.048 0.000 2.382 979 S HA -0.151 4.318 4.470 -0.002 0.000 0.228 979 S C 1.972 176.577 174.600 0.010 0.000 1.027 979 S CA 1.159 59.338 58.200 -0.035 0.000 0.991 979 S CB -0.639 62.540 63.200 -0.035 0.000 0.823 979 S HN 0.484 nan 8.310 nan 0.000 0.469 980 I N 1.602 122.192 120.570 0.033 0.000 2.127 980 I HA -0.173 3.996 4.170 -0.002 0.000 0.241 980 I C 2.480 178.611 176.117 0.025 0.000 1.075 980 I CA 1.398 62.750 61.300 0.087 0.000 1.334 980 I CB -0.464 37.687 38.000 0.251 0.000 1.040 980 I HN 0.275 nan 8.210 nan 0.000 0.405 981 L N 0.389 121.617 121.223 0.010 0.000 2.131 981 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 981 L C 2.682 179.581 176.870 0.047 0.000 1.092 981 L CA 1.600 56.459 54.840 0.031 0.000 0.759 981 L CB -0.636 41.437 42.059 0.022 0.000 0.903 981 L HN 0.388 nan 8.230 nan 0.000 0.435 982 S N -2.154 113.577 115.700 0.052 0.000 2.489 982 S HA -0.086 4.383 4.470 -0.002 0.000 0.228 982 S C 1.721 176.431 174.600 0.183 0.000 0.995 982 S CA 1.145 59.410 58.200 0.108 0.000 0.934 982 S CB -0.250 63.024 63.200 0.124 0.000 0.771 982 S HN 0.358 nan 8.310 nan 0.000 0.522 983 T N 2.054 116.683 114.554 0.124 0.000 3.010 983 T HA 0.357 4.706 4.350 -0.002 0.000 0.252 983 T C 0.739 175.358 174.700 -0.135 0.000 1.047 983 T CA -0.079 62.062 62.100 0.067 0.000 1.140 983 T CB -0.276 68.615 68.868 0.038 0.000 0.885 983 T HN 0.275 nan 8.240 nan 0.000 0.464 984 L N 2.135 123.240 121.223 -0.195 0.000 2.483 984 L HA 0.142 4.481 4.340 -0.002 0.000 0.277 984 L C -2.181 174.601 176.870 -0.147 0.000 1.248 984 L CA -1.738 52.925 54.840 -0.295 0.000 0.825 984 L CB -0.346 41.476 42.059 -0.394 0.000 1.096 984 L HN -0.015 nan 8.230 nan 0.000 0.512 985 P HA -0.027 nan 4.420 nan 0.000 0.265 985 P C -0.560 176.747 177.300 0.010 0.000 1.187 985 P CA -0.142 62.909 63.100 -0.080 0.000 0.766 985 P CB 0.438 32.086 31.700 -0.086 0.000 0.820 986 S N 2.689 118.343 115.700 -0.076 0.000 2.587 986 S HA 0.021 4.490 4.470 -0.002 0.000 0.260 986 S C 1.299 175.777 174.600 -0.203 0.000 1.353 986 S CA -0.139 57.973 58.200 -0.146 0.000 0.995 986 S CB 0.358 63.452 63.200 -0.177 0.000 0.912 986 S HN 0.482 nan 8.310 nan 0.000 0.568 987 K N 1.002 121.114 120.400 -0.480 0.000 2.113 987 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 987 K C 2.239 178.673 176.600 -0.277 0.000 1.047 987 K CA 1.762 57.679 56.287 -0.616 0.000 0.928 987 K CB -0.865 30.902 32.500 -1.220 0.000 0.716 987 K HN 0.724 nan 8.250 nan 0.000 0.446 988 S N 1.176 116.730 115.700 -0.243 0.000 2.387 988 S HA -0.143 4.326 4.470 -0.002 0.000 0.226 988 S C 2.148 176.678 174.600 -0.117 0.000 1.026 988 S CA 0.648 58.756 58.200 -0.152 0.000 0.972 988 S CB -0.240 62.869 63.200 -0.152 0.000 0.814 988 S HN 0.353 nan 8.310 nan 0.000 0.477 989 Q N 1.395 121.117 119.800 -0.130 0.000 2.050 989 Q HA 0.006 4.345 4.340 -0.002 0.000 0.202 989 Q C 2.631 178.578 176.000 -0.088 0.000 0.980 989 Q CA 1.551 57.281 55.803 -0.121 0.000 0.840 989 Q CB -0.584 28.074 28.738 -0.134 0.000 0.898 989 Q HN 0.752 nan 8.270 nan 0.000 0.424 990 A N 1.056 123.855 122.820 -0.034 0.000 1.877 990 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 990 A C 2.309 179.885 177.584 -0.013 0.000 1.186 990 A CA 1.656 53.704 52.037 0.018 0.000 0.620 990 A CB -0.918 18.215 19.000 0.221 0.000 0.822 990 A HN 0.415 nan 8.150 nan 0.000 0.443 991 A N -0.308 122.512 122.820 0.000 0.000 1.940 991 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 991 A C 2.113 179.671 177.584 -0.043 0.000 1.176 991 A CA 1.965 54.010 52.037 0.013 0.000 0.631 991 A CB -0.416 18.622 19.000 0.064 0.000 0.814 991 A HN 0.561 nan 8.150 nan 0.000 0.446 992 K N -0.510 119.856 120.400 -0.057 0.000 2.155 992 K HA 0.088 4.407 4.320 -0.002 0.000 0.203 992 K C 2.275 178.802 176.600 -0.120 0.000 1.052 992 K CA 0.821 57.066 56.287 -0.069 0.000 0.948 992 K CB -0.249 32.204 32.500 -0.077 0.000 0.728 992 K HN 0.437 nan 8.250 nan 0.000 0.448 993 A N 1.409 124.144 122.820 -0.142 0.000 1.902 993 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 993 A C 2.093 179.549 177.584 -0.213 0.000 1.181 993 A CA 1.359 53.283 52.037 -0.187 0.000 0.623 993 A CB -0.562 18.329 19.000 -0.181 0.000 0.818 993 A HN 0.168 nan 8.150 nan 0.000 0.443 994 I N -0.272 120.149 120.570 -0.249 0.000 2.252 994 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 994 I C 2.939 178.702 176.117 -0.590 0.000 1.102 994 I CA 0.983 62.039 61.300 -0.407 0.000 1.385 994 I CB -0.269 37.411 38.000 -0.534 0.000 1.064 994 I HN 0.349 nan 8.210 nan 0.000 0.414 995 A N 0.292 122.788 122.820 -0.540 0.000 1.877 995 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 995 A C 2.396 179.955 177.584 -0.042 0.000 1.186 995 A CA 2.477 54.333 52.037 -0.301 0.000 0.620 995 A CB -1.150 17.894 19.000 0.074 0.000 0.822 995 A HN 0.376 nan 8.150 nan 0.000 0.443 996 T N -0.220 114.286 114.554 -0.081 0.000 2.684 996 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 996 T C 1.883 176.555 174.700 -0.047 0.000 1.036 996 T CA 1.713 63.781 62.100 -0.052 0.000 1.148 996 T CB -0.535 68.270 68.868 -0.105 0.000 0.863 996 T HN 0.151 nan 8.240 nan 0.000 0.436 997 V N 0.567 120.426 119.914 -0.092 0.000 2.332 997 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 997 V C 2.026 178.121 176.094 0.001 0.000 1.055 997 V CA 1.739 64.006 62.300 -0.054 0.000 1.038 997 V CB -0.781 31.017 31.823 -0.042 0.000 0.651 997 V HN 0.497 nan 8.190 nan 0.000 0.450 998 Y N 0.737 120.976 120.300 -0.101 0.000 2.081 998 Y HA -0.297 4.252 4.550 -0.002 0.000 0.280 998 Y C 2.229 178.170 175.900 0.069 0.000 1.163 998 Y CA 2.024 60.138 58.100 0.023 0.000 1.135 998 Y CB -0.366 38.173 38.460 0.132 0.000 0.970 998 Y HN 0.212 nan 8.280 nan 0.000 0.498 999 I N -0.310 120.243 120.570 -0.029 0.000 2.226 999 I HA -0.325 3.844 4.170 -0.002 0.000 0.245 999 I C 2.218 178.311 176.117 -0.040 0.000 1.100 999 I CA 1.328 62.578 61.300 -0.082 0.000 1.374 999 I CB -0.398 37.621 38.000 0.032 0.000 1.057 999 I HN 0.235 nan 8.210 nan 0.000 0.413 1000 L N 0.087 121.301 121.223 -0.014 0.000 2.395 1000 L HA -0.065 4.273 4.340 -0.002 0.000 0.218 1000 L C 2.104 178.917 176.870 -0.094 0.000 1.130 1000 L CA 1.305 56.148 54.840 0.006 0.000 0.826 1000 L CB -0.718 41.347 42.059 0.009 0.000 0.941 1000 L HN 0.433 nan 8.230 nan 0.000 0.451 1001 T N -4.336 110.147 114.554 -0.118 0.000 3.054 1001 T HA 0.066 4.415 4.350 -0.002 0.000 0.255 1001 T C 0.577 175.220 174.700 -0.095 0.000 1.035 1001 T CA -0.415 61.626 62.100 -0.098 0.000 0.941 1001 T CB 0.120 68.957 68.868 -0.053 0.000 1.026 1001 T HN -0.124 nan 8.240 nan 0.000 0.533 1002 K N 1.863 122.187 120.400 -0.128 0.000 2.310 1002 K HA 0.400 4.719 4.320 -0.002 0.000 0.290 1002 K C -0.958 175.634 176.600 -0.014 0.000 1.077 1002 K CA -0.934 55.268 56.287 -0.143 0.000 0.922 1002 K CB -0.578 31.786 32.500 -0.227 0.000 1.057 1002 K HN 0.271 nan 8.250 nan 0.000 0.479 1003 F N 2.527 122.554 119.950 0.127 0.000 2.484 1003 F HA 0.098 4.624 4.527 -0.002 0.000 0.360 1003 F C 1.341 177.176 175.800 0.059 0.000 1.101 1003 F CA -0.131 57.925 58.000 0.093 0.000 1.251 1003 F CB 1.113 40.154 39.000 0.069 0.000 1.132 1003 F HN 0.468 nan 8.300 nan 0.000 0.570 1004 S N 2.242 118.076 115.700 0.224 0.000 2.585 1004 S HA 0.243 4.712 4.470 -0.002 0.000 0.273 1004 S C 1.330 175.991 174.600 0.100 0.000 1.339 1004 S CA 0.104 58.367 58.200 0.104 0.000 1.028 1004 S CB 1.214 64.428 63.200 0.023 0.000 0.906 1004 S HN 0.785 nan 8.310 nan 0.000 0.528 1005 E N 2.077 122.320 120.200 0.073 0.000 2.209 1005 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 1005 E C 1.039 177.657 176.600 0.030 0.000 0.993 1005 E CA 1.658 58.094 56.400 0.059 0.000 0.819 1005 E CB -0.744 28.985 29.700 0.049 0.000 0.745 1005 E HN 0.898 nan 8.360 nan 0.000 0.477 1006 D N -0.436 119.968 120.400 0.006 0.000 2.358 1006 D HA 0.134 4.773 4.640 -0.002 0.000 0.224 1006 D C 0.172 176.419 176.300 -0.087 0.000 1.123 1006 D CA -0.150 53.831 54.000 -0.032 0.000 0.833 1006 D CB -0.161 40.618 40.800 -0.034 0.000 0.946 1006 D HN 0.351 nan 8.370 nan 0.000 0.505 1007 E N 1.063 121.198 120.200 -0.109 0.000 2.413 1007 E HA 0.108 4.457 4.350 -0.002 0.000 0.263 1007 E C -0.294 176.041 176.600 -0.442 0.000 1.015 1007 E CA 0.112 56.335 56.400 -0.295 0.000 0.916 1007 E CB 0.581 30.006 29.700 -0.458 0.000 0.947 1007 E HN 0.095 nan 8.360 nan 0.000 0.440 1008 R N 3.434 123.664 120.500 -0.450 0.000 2.494 1008 R HA 0.316 4.655 4.340 -0.002 0.000 0.305 1008 R C -0.845 175.184 176.300 -0.452 0.000 0.959 1008 R CA -0.665 55.216 56.100 -0.365 0.000 0.864 1008 R CB 1.081 31.263 30.300 -0.196 0.000 1.159 1008 R HN 0.538 nan 8.270 nan 0.000 0.446 1009 Y N 0.941 121.184 120.300 -0.095 0.000 2.480 1009 Y HA 0.240 4.789 4.550 -0.002 0.000 0.323 1009 Y C 0.468 176.303 175.900 -0.108 0.000 1.267 1009 Y CA -1.075 56.965 58.100 -0.100 0.000 1.336 1009 Y CB 0.674 39.033 38.460 -0.168 0.000 1.361 1009 Y HN 0.351 nan 8.280 nan 0.000 0.518 1010 L N 2.006 123.288 121.223 0.098 0.000 2.584 1010 L HA 0.249 4.588 4.340 -0.002 0.000 0.272 1010 L C 1.000 177.732 176.870 -0.231 0.000 1.195 1010 L CA 1.542 56.395 54.840 0.022 0.000 0.920 1010 L CB -0.472 41.621 42.059 0.056 0.000 1.173 1010 L HN 0.878 nan 8.230 nan 0.000 0.489 1011 G N 2.948 111.513 108.800 -0.393 0.000 2.176 1011 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.253 1011 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.253 1011 G C 0.437 174.778 174.900 -0.932 0.000 0.979 1011 G CA 0.213 44.758 45.100 -0.926 0.000 0.641 1011 G HN 0.884 nan 8.290 nan 0.000 0.530 1012 N N 0.496 118.895 118.700 -0.501 0.000 2.421 1012 N HA 0.315 5.053 4.740 -0.002 0.000 0.260 1012 N C -0.025 175.412 175.510 -0.120 0.000 1.173 1012 N CA -0.295 52.597 53.050 -0.264 0.000 0.960 1012 N CB -0.157 38.255 38.487 -0.125 0.000 1.273 1012 N HN 0.206 nan 8.380 nan 0.000 0.497 1013 Y N 0.906 121.183 120.300 -0.040 0.000 2.708 1013 Y HA 0.121 4.670 4.550 -0.002 0.000 0.287 1013 Y C 1.969 177.838 175.900 -0.052 0.000 1.145 1013 Y CA -0.705 57.381 58.100 -0.023 0.000 1.249 1013 Y CB -0.638 37.864 38.460 0.070 0.000 1.152 1013 Y HN 0.566 nan 8.280 nan 0.000 0.532 1014 S N -0.703 115.042 115.700 0.076 0.000 2.442 1014 S HA -0.030 4.439 4.470 -0.002 0.000 0.236 1014 S C 1.535 176.126 174.600 -0.014 0.000 1.007 1014 S CA 0.793 59.014 58.200 0.037 0.000 0.965 1014 S CB -0.045 63.172 63.200 0.029 0.000 0.773 1014 S HN 0.282 nan 8.310 nan 0.000 0.504 1015 A N 1.625 124.395 122.820 -0.084 0.000 2.827 1015 A HA 0.525 4.844 4.320 -0.002 0.000 0.300 1015 A C 0.668 177.895 177.584 -0.595 0.000 1.237 1015 A CA -0.160 51.759 52.037 -0.197 0.000 0.964 1015 A CB -0.360 18.641 19.000 0.001 0.000 1.143 1015 A HN 0.572 nan 8.150 nan 0.000 0.554 1016 T N -4.260 109.903 114.554 -0.652 0.000 2.948 1016 T HA 0.644 4.993 4.350 -0.002 0.000 0.285 1016 T C 0.583 174.728 174.700 -0.926 0.000 1.019 1016 T CA -0.020 61.692 62.100 -0.647 0.000 1.013 1016 T CB 1.858 70.565 68.868 -0.269 0.000 1.117 1016 T HN 0.590 nan 8.240 nan 0.000 0.533 1017 A N -0.040 122.398 122.820 -0.636 0.000 2.507 1017 A HA 0.361 4.680 4.320 -0.002 0.000 0.270 1017 A C -0.108 177.363 177.584 -0.189 0.000 1.318 1017 A CA -1.049 50.812 52.037 -0.294 0.000 0.924 1017 A CB -0.777 18.168 19.000 -0.092 0.000 1.061 1017 A HN 0.789 nan 8.150 nan 0.000 0.516 1018 W N 0.505 121.752 121.300 -0.088 0.000 2.216 1018 W HA 0.316 4.975 4.660 -0.002 0.000 0.326 1018 W C 0.913 177.450 176.519 0.031 0.000 1.319 1018 W CA -0.312 57.023 57.345 -0.017 0.000 1.213 1018 W CB 0.706 30.162 29.460 -0.007 0.000 1.171 1018 W HN 0.321 nan 8.180 nan 0.000 0.557 1019 E N 0.727 121.119 120.200 0.320 0.000 2.467 1019 E HA -0.023 4.326 4.350 -0.002 0.000 0.213 1019 E C -0.329 176.377 176.600 0.177 0.000 0.823 1019 E CA 0.129 56.648 56.400 0.198 0.000 1.233 1019 E CB 0.086 29.859 29.700 0.122 0.000 1.233 1019 E HN 0.487 nan 8.360 nan 0.000 0.585 1020 D N 2.840 123.387 120.400 0.244 0.000 2.450 1020 D HA -0.005 4.634 4.640 -0.002 0.000 0.247 1020 D C 0.965 177.311 176.300 0.077 0.000 1.162 1020 D CA 0.380 54.476 54.000 0.160 0.000 0.879 1020 D CB 1.250 42.198 40.800 0.248 0.000 1.163 1020 D HN 0.010 nan 8.370 nan 0.000 0.472 1021 K N 1.724 122.138 120.400 0.022 0.000 2.097 1021 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 1021 K C 1.010 177.589 176.600 -0.035 0.000 1.049 1021 K CA 0.870 57.156 56.287 -0.001 0.000 0.933 1021 K CB 0.193 32.687 32.500 -0.010 0.000 0.717 1021 K HN 0.353 nan 8.250 nan 0.000 0.442 1022 D N 0.768 121.124 120.400 -0.074 0.000 2.144 1022 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 1022 D C 1.831 178.051 176.300 -0.133 0.000 0.978 1022 D CA 1.117 55.049 54.000 -0.114 0.000 0.833 1022 D CB -0.074 40.618 40.800 -0.180 0.000 0.961 1022 D HN 0.194 nan 8.370 nan 0.000 0.470 1023 A N 0.725 123.455 122.820 -0.151 0.000 1.898 1023 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 1023 A C 2.381 179.829 177.584 -0.225 0.000 1.181 1023 A CA 0.678 52.545 52.037 -0.284 0.000 0.620 1023 A CB -0.688 18.066 19.000 -0.409 0.000 0.819 1023 A HN 0.186 nan 8.150 nan 0.000 0.442 1024 L N -0.362 120.806 121.223 -0.093 0.000 2.042 1024 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 1024 L C 2.007 178.872 176.870 -0.008 0.000 1.076 1024 L CA 1.496 56.321 54.840 -0.025 0.000 0.749 1024 L CB -0.777 41.298 42.059 0.026 0.000 0.893 1024 L HN 0.289 nan 8.230 nan 0.000 0.432 1025 D N 0.290 120.680 120.400 -0.017 0.000 2.117 1025 D HA -0.130 4.509 4.640 -0.002 0.000 0.198 1025 D C 2.260 178.576 176.300 0.028 0.000 0.982 1025 D CA 1.501 55.500 54.000 -0.002 0.000 0.828 1025 D CB -0.017 40.773 40.800 -0.017 0.000 0.967 1025 D HN 0.309 nan 8.370 nan 0.000 0.464 1026 A N 0.586 123.424 122.820 0.029 0.000 1.930 1026 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 1026 A C 2.355 180.103 177.584 0.274 0.000 1.175 1026 A CA 0.728 52.843 52.037 0.130 0.000 0.627 1026 A CB -0.650 18.385 19.000 0.058 0.000 0.815 1026 A HN 0.175 nan 8.150 nan 0.000 0.443 1027 I N 0.279 120.976 120.570 0.212 0.000 2.163 1027 I HA -0.297 3.872 4.170 -0.002 0.000 0.243 1027 I C 2.143 178.293 176.117 0.054 0.000 1.085 1027 I CA 1.275 62.654 61.300 0.133 0.000 1.347 1027 I CB -0.486 37.594 38.000 0.134 0.000 1.044 1027 I HN 0.300 nan 8.210 nan 0.000 0.408 1028 N N 0.964 119.689 118.700 0.041 0.000 2.094 1028 N HA -0.186 4.553 4.740 -0.002 0.000 0.191 1028 N C 1.914 177.431 175.510 0.012 0.000 1.023 1028 N CA 1.392 54.447 53.050 0.009 0.000 0.857 1028 N CB -0.391 38.101 38.487 0.009 0.000 1.013 1028 N HN 0.369 nan 8.380 nan 0.000 0.426 1029 R N -0.496 120.039 120.500 0.059 0.000 2.092 1029 R HA -0.067 4.272 4.340 -0.002 0.000 0.231 1029 R C 2.003 178.365 176.300 0.105 0.000 1.119 1029 R CA 0.790 56.933 56.100 0.073 0.000 0.970 1029 R CB -0.405 29.952 30.300 0.096 0.000 0.864 1029 R HN 0.200 nan 8.270 nan 0.000 0.440 1030 F N 2.259 122.160 119.950 -0.082 0.000 2.113 1030 F HA -0.163 4.363 4.527 -0.002 0.000 0.297 1030 F C 2.095 177.782 175.800 -0.188 0.000 1.103 1030 F CA 1.503 59.403 58.000 -0.167 0.000 1.248 1030 F CB -0.482 38.222 39.000 -0.492 0.000 0.999 1030 F HN -0.069 nan 8.300 nan 0.000 0.475 1031 Q N -0.040 119.566 119.800 -0.323 0.000 2.112 1031 Q HA -0.235 4.104 4.340 -0.002 0.000 0.206 1031 Q C 1.845 177.695 176.000 -0.250 0.000 0.987 1031 Q CA 1.919 57.487 55.803 -0.393 0.000 0.858 1031 Q CB -0.359 28.216 28.738 -0.272 0.000 0.905 1031 Q HN 0.399 nan 8.270 nan 0.000 0.420 1032 D N -0.139 120.179 120.400 -0.136 0.000 2.144 1032 D HA -0.138 4.501 4.640 -0.002 0.000 0.200 1032 D C 1.847 178.099 176.300 -0.079 0.000 0.978 1032 D CA 1.082 55.029 54.000 -0.088 0.000 0.833 1032 D CB -0.204 40.571 40.800 -0.042 0.000 0.961 1032 D HN 0.002 nan 8.370 nan 0.000 0.470 1033 K N 0.397 120.759 120.400 -0.062 0.000 2.057 1033 K HA -0.012 4.307 4.320 -0.002 0.000 0.206 1033 K C 2.366 178.920 176.600 -0.076 0.000 1.050 1033 K CA 0.380 56.653 56.287 -0.024 0.000 0.935 1033 K CB -0.773 31.762 32.500 0.058 0.000 0.715 1033 K HN 0.242 nan 8.250 nan 0.000 0.439 1034 L N 0.561 121.667 121.223 -0.194 0.000 2.093 1034 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 1034 L C 2.954 179.731 176.870 -0.155 0.000 1.085 1034 L CA 2.027 56.734 54.840 -0.222 0.000 0.755 1034 L CB -0.483 41.322 42.059 -0.423 0.000 0.904 1034 L HN 0.480 nan 8.230 nan 0.000 0.435 1035 E N 0.309 120.419 120.200 -0.151 0.000 2.077 1035 E HA -0.248 4.101 4.350 -0.002 0.000 0.193 1035 E C 1.632 178.189 176.600 -0.073 0.000 0.989 1035 E CA 1.415 57.748 56.400 -0.110 0.000 0.800 1035 E CB 0.146 29.784 29.700 -0.103 0.000 0.746 1035 E HN 0.422 nan 8.360 nan 0.000 0.452 1036 D N 0.438 120.804 120.400 -0.057 0.000 2.104 1036 D HA -0.172 4.467 4.640 -0.002 0.000 0.194 1036 D C 2.050 178.336 176.300 -0.022 0.000 0.994 1036 D CA 1.014 54.995 54.000 -0.031 0.000 0.830 1036 D CB -0.225 40.565 40.800 -0.017 0.000 0.959 1036 D HN 0.308 nan 8.370 nan 0.000 0.452 1037 I N 0.861 121.418 120.570 -0.022 0.000 2.179 1037 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 1037 I C 2.432 178.542 176.117 -0.012 0.000 1.088 1037 I CA 0.769 62.068 61.300 -0.002 0.000 1.357 1037 I CB -0.145 37.862 38.000 0.012 0.000 1.051 1037 I HN -0.102 nan 8.210 nan 0.000 0.409 1038 S N 0.666 116.343 115.700 -0.039 0.000 2.359 1038 S HA -0.251 4.218 4.470 -0.002 0.000 0.223 1038 S C 1.965 176.540 174.600 -0.042 0.000 1.039 1038 S CA 1.555 59.725 58.200 -0.050 0.000 1.042 1038 S CB -0.273 62.879 63.200 -0.080 0.000 0.915 1038 S HN 0.374 nan 8.310 nan 0.000 0.439 1039 K N 0.905 121.281 120.400 -0.040 0.000 2.057 1039 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 1039 K C 2.229 178.816 176.600 -0.022 0.000 1.049 1039 K CA 1.098 57.364 56.287 -0.034 0.000 0.931 1039 K CB -0.147 32.334 32.500 -0.031 0.000 0.714 1039 K HN 0.260 nan 8.250 nan 0.000 0.440 1040 K N 0.722 121.115 120.400 -0.012 0.000 2.097 1040 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 1040 K C 2.080 178.681 176.600 0.001 0.000 1.049 1040 K CA 1.198 57.485 56.287 -0.000 0.000 0.933 1040 K CB -0.115 32.392 32.500 0.011 0.000 0.717 1040 K HN 0.110 nan 8.250 nan 0.000 0.442 1041 I N 1.192 121.763 120.570 0.002 0.000 2.252 1041 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 1041 I C 2.072 178.175 176.117 -0.022 0.000 1.102 1041 I CA 1.355 62.658 61.300 0.005 0.000 1.385 1041 I CB -0.138 37.875 38.000 0.021 0.000 1.064 1041 I HN 0.106 nan 8.210 nan 0.000 0.414 1042 K N 0.437 120.818 120.400 -0.032 0.000 2.057 1042 K HA -0.210 4.109 4.320 -0.002 0.000 0.207 1042 K C 2.169 178.747 176.600 -0.037 0.000 1.049 1042 K CA 1.371 57.632 56.287 -0.042 0.000 0.931 1042 K CB -0.180 32.292 32.500 -0.047 0.000 0.714 1042 K HN 0.375 nan 8.250 nan 0.000 0.440 1043 Q N 0.289 120.073 119.800 -0.027 0.000 2.050 1043 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 1043 Q C 2.284 178.271 176.000 -0.021 0.000 0.980 1043 Q CA 1.092 56.883 55.803 -0.020 0.000 0.840 1043 Q CB -0.107 28.624 28.738 -0.011 0.000 0.898 1043 Q HN 0.159 nan 8.270 nan 0.000 0.424 1044 R N 1.017 121.503 120.500 -0.023 0.000 2.083 1044 R HA -0.150 4.189 4.340 -0.002 0.000 0.237 1044 R C 1.484 177.739 176.300 -0.075 0.000 1.137 1044 R CA 1.545 57.623 56.100 -0.037 0.000 0.951 1044 R CB -0.395 29.885 30.300 -0.033 0.000 0.851 1044 R HN 0.301 nan 8.270 nan 0.000 0.434 1045 N N 1.334 119.985 118.700 -0.082 0.000 2.309 1045 N HA -0.157 4.582 4.740 -0.002 0.000 0.182 1045 N C 1.469 176.943 175.510 -0.059 0.000 1.018 1045 N CA 1.466 54.461 53.050 -0.092 0.000 0.876 1045 N CB -0.180 38.258 38.487 -0.081 0.000 0.972 1045 N HN 0.554 nan 8.380 nan 0.000 0.434 1046 E N -0.134 120.041 120.200 -0.042 0.000 2.268 1046 E HA -0.057 4.292 4.350 -0.002 0.000 0.195 1046 E C 0.345 176.935 176.600 -0.017 0.000 0.995 1046 E CA 0.753 57.136 56.400 -0.029 0.000 0.836 1046 E CB -0.193 29.493 29.700 -0.023 0.000 0.763 1046 E HN 0.248 nan 8.360 nan 0.000 0.491 1047 N N 0.710 119.401 118.700 -0.014 0.000 2.270 1047 N HA 0.159 4.898 4.740 -0.002 0.000 0.198 1047 N C -0.231 175.290 175.510 0.019 0.000 1.117 1047 N CA 0.256 53.310 53.050 0.006 0.000 0.845 1047 N CB 0.588 39.084 38.487 0.015 0.000 0.980 1047 N HN 0.194 nan 8.380 nan 0.000 0.486 1048 L N 0.601 121.824 121.223 -0.001 0.000 2.322 1048 L HA 0.269 4.608 4.340 -0.002 0.000 0.279 1048 L C 1.498 178.395 176.870 0.044 0.000 1.036 1048 L CA -0.521 54.336 54.840 0.028 0.000 0.807 1048 L CB 1.814 43.850 42.059 -0.037 0.000 1.226 1048 L HN -0.067 nan 8.230 nan 0.000 0.433 1049 E N 1.292 121.552 120.200 0.100 0.000 2.110 1049 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 1049 E C -0.245 176.335 176.600 -0.034 0.000 0.988 1049 E CA 1.109 57.546 56.400 0.061 0.000 0.804 1049 E CB 0.248 30.053 29.700 0.176 0.000 0.745 1049 E HN 0.305 nan 8.360 nan 0.000 0.458 1050 V N 2.595 122.512 119.914 0.005 0.000 2.385 1050 V HA 0.199 4.318 4.120 -0.002 0.000 0.277 1050 V C -2.459 173.674 176.094 0.066 0.000 1.012 1050 V CA -1.719 60.554 62.300 -0.044 0.000 0.832 1050 V CB 1.181 32.901 31.823 -0.173 0.000 1.028 1050 V HN -0.010 nan 8.190 nan 0.000 0.436 1051 P HA -0.035 nan 4.420 nan 0.000 0.263 1051 P C -0.989 176.303 177.300 -0.014 0.000 1.175 1051 P CA 0.295 63.373 63.100 -0.036 0.000 0.761 1051 P CB 0.179 31.835 31.700 -0.073 0.000 0.794 1052 Y N 4.663 124.870 120.300 -0.156 0.000 2.504 1052 Y HA 0.336 4.885 4.550 -0.002 0.000 0.339 1052 Y C 1.046 176.790 175.900 -0.260 0.000 0.974 1052 Y CA -0.267 57.724 58.100 -0.181 0.000 1.232 1052 Y CB 0.128 38.610 38.460 0.037 0.000 1.108 1052 Y HN 0.310 nan 8.280 nan 0.000 0.509 1053 I N 1.496 121.579 120.570 -0.813 0.000 4.057 1053 I HA 0.078 4.247 4.170 -0.002 0.000 0.334 1053 I C 0.224 176.085 176.117 -0.427 0.000 1.308 1053 I CA 0.006 61.016 61.300 -0.483 0.000 1.125 1053 I CB -0.124 37.689 38.000 -0.310 0.000 1.034 1053 I HN 0.492 nan 8.210 nan 0.000 0.401 1054 Y N 1.403 121.445 120.300 -0.429 0.000 2.497 1054 Y HA 0.144 4.693 4.550 -0.002 0.000 0.292 1054 Y C 1.771 177.655 175.900 -0.026 0.000 1.137 1054 Y CA 0.440 58.427 58.100 -0.188 0.000 1.285 1054 Y CB -0.004 38.336 38.460 -0.200 0.000 0.991 1054 Y HN 0.190 nan 8.280 nan 0.000 0.556 1055 L N 0.521 121.794 121.223 0.083 0.000 2.965 1055 L HA 0.220 4.559 4.340 -0.002 0.000 0.254 1055 L C -0.309 176.622 176.870 0.102 0.000 1.220 1055 L CA -0.171 54.782 54.840 0.187 0.000 1.023 1055 L CB 0.155 42.419 42.059 0.342 0.000 1.355 1055 L HN 0.147 nan 8.230 nan 0.000 0.545 1056 L N 1.615 122.849 121.223 0.017 0.000 2.462 1056 L HA 0.057 4.395 4.340 -0.002 0.000 0.272 1056 L C -1.065 175.775 176.870 -0.050 0.000 1.166 1056 L CA -1.247 53.572 54.840 -0.035 0.000 0.880 1056 L CB 0.753 42.753 42.059 -0.097 0.000 1.142 1056 L HN -0.108 nan 8.230 nan 0.000 0.473 1057 P HA -0.228 nan 4.420 nan 0.000 0.217 1057 P C 1.066 178.296 177.300 -0.117 0.000 1.148 1057 P CA 1.107 64.167 63.100 -0.067 0.000 0.828 1057 P CB 0.076 31.708 31.700 -0.113 0.000 0.783 1058 E N -0.252 119.819 120.200 -0.215 0.000 2.478 1058 E HA -0.126 4.223 4.350 -0.002 0.000 0.198 1058 E C 1.297 177.408 176.600 -0.814 0.000 1.046 1058 E CA 0.879 57.035 56.400 -0.407 0.000 0.870 1058 E CB -0.387 29.099 29.700 -0.355 0.000 0.818 1058 E HN 0.347 nan 8.360 nan 0.000 0.527 1059 R N 0.304 120.499 120.500 -0.509 0.000 2.476 1059 R HA 0.388 4.727 4.340 -0.002 0.000 0.276 1059 R C 0.302 176.537 176.300 -0.109 0.000 0.941 1059 R CA -0.148 55.624 56.100 -0.546 0.000 1.088 1059 R CB 0.740 30.884 30.300 -0.260 0.000 1.216 1059 R HN 0.087 nan 8.270 nan 0.000 0.533 1060 I N 3.035 123.667 120.570 0.103 0.000 2.307 1060 I HA 0.253 4.422 4.170 -0.002 0.000 0.289 1060 I C -2.340 174.012 176.117 0.391 0.000 1.021 1060 I CA -2.542 58.926 61.300 0.279 0.000 1.224 1060 I CB 1.408 39.529 38.000 0.201 0.000 1.376 1060 I HN -0.329 nan 8.210 nan 0.000 0.470 1061 P HA 0.085 nan 4.420 nan 0.000 0.269 1061 P C 0.293 177.738 177.300 0.241 0.000 1.209 1061 P CA -0.153 63.057 63.100 0.183 0.000 0.776 1061 P CB 0.572 32.452 31.700 0.300 0.000 0.876 1062 N N 0.425 119.216 118.700 0.151 0.000 2.192 1062 N HA -0.094 4.645 4.740 -0.002 0.000 0.188 1062 N C 1.101 176.847 175.510 0.395 0.000 1.013 1062 N CA 1.412 54.622 53.050 0.266 0.000 0.863 1062 N CB -0.255 38.241 38.487 0.016 0.000 0.990 1062 N HN 0.541 nan 8.380 nan 0.000 0.430 1063 G N -1.777 107.193 108.800 0.283 0.000 3.042 1063 G HA2 0.433 4.392 3.960 -0.002 0.000 0.278 1063 G HA3 0.433 4.392 3.960 -0.002 0.000 0.278 1063 G C -1.178 173.865 174.900 0.239 0.000 1.371 1063 G CA -0.329 44.915 45.100 0.241 0.000 1.009 1063 G HN -0.063 nan 8.290 nan 0.000 0.523 1064 T N 0.834 115.447 114.554 0.100 0.000 2.929 1064 T HA 0.522 4.870 4.350 -0.002 0.000 0.331 1064 T C 0.636 175.255 174.700 -0.135 0.000 1.120 1064 T CA 0.420 62.370 62.100 -0.249 0.000 0.973 1064 T CB 1.001 69.621 68.868 -0.413 0.000 1.036 1064 T HN 0.809 nan 8.240 nan 0.000 0.502 1065 A N 3.338 126.191 122.820 0.055 0.000 2.551 1065 A HA 0.651 4.970 4.320 -0.002 0.000 0.252 1065 A C 0.149 177.933 177.584 0.333 0.000 1.199 1065 A CA -0.054 52.097 52.037 0.190 0.000 0.972 1065 A CB 0.313 19.424 19.000 0.184 0.000 1.153 1065 A HN 0.610 nan 8.150 nan 0.000 0.559 1066 I N 0.000 120.785 120.570 0.359 0.000 2.984 1066 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 1066 I CA 0.000 61.534 61.300 0.390 0.000 1.566 1066 I CB 0.000 38.198 38.000 0.329 0.000 1.214 1066 I HN 0.000 nan 8.210 nan 0.000 0.494