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 3fg6_1_C DATA FIRST_RESID 396 DATA SEQUENCE GKVEIWRVEN NGRIQVDQNS YGEFYGGDCY IILYTYPRGQ IIYTWQGANA DATA SEQUENCE TRDELTTSAF LTVQLDRSLG GQAVQIRVSQ GKEPVHLLSL FKDKPLIIYX DATA SEQUENCE XXXXXXXXXX XXXPTRLFQV RRNLASITRI VEVDVDANSL NSNDVFVLKL DATA SEQUENCE PQNSGYIWVG KGASQEEEKG AEYVASVLKC KTLRIQEGEE PEEFWNSLGG DATA SEQUENCE KKDYQTSPLL ETQAEDHPPR LYGCSNKTGR FVIEEIPGEF TQDDLAEDDV DATA SEQUENCE MLLDAWEQIF IWIGKDANEV EKKESLKSAK MYLETDPSGR DKRTPIVIIK DATA SEQUENCE QGHEPPTFTG WFLGWDS 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 396 G HA2 0.000 nan 3.960 nan 0.000 0.244 396 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 396 G C 0.000 174.886 174.900 -0.023 0.000 0.946 396 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 397 K N 0.946 121.276 120.400 -0.117 0.000 2.350 397 K HA 0.536 4.855 4.320 -0.003 0.000 0.279 397 K C -0.320 176.287 176.600 0.012 0.000 1.027 397 K CA -0.102 56.163 56.287 -0.035 0.000 0.969 397 K CB 0.958 33.436 32.500 -0.037 0.000 0.954 397 K HN -0.018 nan 8.250 nan 0.000 0.474 398 V N 4.149 124.127 119.914 0.108 0.000 2.540 398 V HA 0.327 4.445 4.120 -0.003 0.000 0.302 398 V C -0.847 175.322 176.094 0.124 0.000 1.035 398 V CA -0.790 61.609 62.300 0.167 0.000 0.873 398 V CB 1.611 33.557 31.823 0.205 0.000 0.992 398 V HN 0.858 nan 8.190 nan 0.000 0.428 399 E N 4.299 124.515 120.200 0.026 0.000 2.234 399 E HA 0.677 5.025 4.350 -0.003 0.000 0.266 399 E C -1.369 175.009 176.600 -0.371 0.000 0.877 399 E CA -0.546 55.723 56.400 -0.219 0.000 0.758 399 E CB 2.790 32.259 29.700 -0.384 0.000 1.170 399 E HN 0.574 nan 8.360 nan 0.000 0.415 400 I N 2.397 122.648 120.570 -0.532 0.000 2.465 400 I HA 0.430 4.599 4.170 -0.003 0.000 0.291 400 I C -0.734 175.167 176.117 -0.361 0.000 1.014 400 I CA -0.783 60.303 61.300 -0.358 0.000 1.093 400 I CB 1.322 39.005 38.000 -0.528 0.000 1.267 400 I HN 0.320 nan 8.210 nan 0.000 0.431 401 W N 4.999 126.411 121.300 0.186 0.000 2.702 401 W HA 0.483 5.144 4.660 0.001 0.000 0.331 401 W C 0.022 176.666 176.519 0.207 0.000 1.049 401 W CA -0.775 56.676 57.345 0.177 0.000 1.230 401 W CB 2.021 31.554 29.460 0.122 0.000 1.408 401 W HN 0.399 nan 8.180 nan 0.000 0.492 402 R N 1.493 122.186 120.500 0.322 0.000 2.390 402 R HA 0.366 4.704 4.340 -0.003 0.000 0.291 402 R C -0.713 175.611 176.300 0.040 0.000 1.070 402 R CA -0.237 55.843 56.100 -0.033 0.000 1.014 402 R CB 1.018 31.291 30.300 -0.045 0.000 1.007 402 R HN 0.264 nan 8.270 nan 0.000 0.466 403 V N 4.947 124.827 119.914 -0.057 0.000 2.405 403 V HA 0.083 4.202 4.120 -0.003 0.000 0.264 403 V C 0.560 176.656 176.094 0.004 0.000 1.048 403 V CA 0.377 62.689 62.300 0.021 0.000 0.966 403 V CB 0.983 32.833 31.823 0.045 0.000 1.015 403 V HN 0.945 nan 8.190 nan 0.000 0.477 404 E N 3.381 123.601 120.200 0.034 0.000 3.722 404 E HA 0.312 4.661 4.350 -0.003 0.000 0.276 404 E C 0.316 176.936 176.600 0.033 0.000 0.942 404 E CA -0.527 55.889 56.400 0.027 0.000 1.088 404 E CB 0.576 30.297 29.700 0.036 0.000 2.828 404 E HN 0.650 nan 8.360 nan 0.000 0.539 405 N N 2.142 120.864 118.700 0.036 0.000 2.767 405 N HA 0.143 4.882 4.740 -0.003 0.000 0.238 405 N C -1.163 174.375 175.510 0.047 0.000 1.083 405 N CA 0.024 53.094 53.050 0.033 0.000 0.964 405 N CB 0.086 38.587 38.487 0.024 0.000 1.252 405 N HN 0.324 nan 8.380 nan 0.000 0.512 406 N N 0.964 119.703 118.700 0.065 0.000 2.696 406 N HA -0.177 4.562 4.740 -0.003 0.000 0.249 406 N C -0.328 175.254 175.510 0.120 0.000 1.090 406 N CA 0.783 53.904 53.050 0.118 0.000 0.716 406 N CB -0.620 37.911 38.487 0.073 0.000 1.020 406 N HN 0.620 nan 8.380 nan 0.000 0.548 407 G N -0.084 108.760 108.800 0.073 0.000 2.752 407 G HA2 0.437 4.396 3.960 -0.003 0.000 0.298 407 G HA3 0.437 4.396 3.960 -0.003 0.000 0.298 407 G C -0.682 174.224 174.900 0.011 0.000 1.434 407 G CA -0.923 44.191 45.100 0.023 0.000 1.004 407 G HN 0.113 nan 8.290 nan 0.000 0.560 408 R N 0.156 120.617 120.500 -0.065 0.000 2.594 408 R HA 0.552 4.890 4.340 -0.003 0.000 0.272 408 R C -0.041 176.335 176.300 0.126 0.000 1.074 408 R CA 0.127 56.201 56.100 -0.043 0.000 1.105 408 R CB 0.943 30.980 30.300 -0.437 0.000 1.008 408 R HN 0.408 nan 8.270 nan 0.000 0.472 409 I N 2.248 123.007 120.570 0.315 0.000 2.466 409 I HA 0.131 4.300 4.170 -0.003 0.000 0.289 409 I C -0.241 176.143 176.117 0.444 0.000 1.026 409 I CA -0.781 60.721 61.300 0.337 0.000 1.078 409 I CB 2.154 40.265 38.000 0.185 0.000 1.249 409 I HN 0.444 nan 8.210 nan 0.000 0.429 410 Q N 3.969 123.999 119.800 0.384 0.000 2.255 410 Q HA 0.131 4.470 4.340 -0.003 0.000 0.280 410 Q C -0.391 175.673 176.000 0.107 0.000 1.068 410 Q CA 0.072 55.947 55.803 0.119 0.000 0.911 410 Q CB 1.447 30.236 28.738 0.087 0.000 1.157 410 Q HN 0.400 nan 8.270 nan 0.000 0.380 411 V N 3.783 123.745 119.914 0.079 0.000 2.649 411 V HA -0.007 4.111 4.120 -0.003 0.000 0.292 411 V C 0.235 176.428 176.094 0.165 0.000 1.055 411 V CA -0.293 62.098 62.300 0.153 0.000 1.023 411 V CB 1.519 33.444 31.823 0.171 0.000 0.992 411 V HN 0.817 nan 8.190 nan 0.000 0.480 412 D N 4.026 124.505 120.400 0.131 0.000 2.586 412 D HA -0.094 4.545 4.640 -0.003 0.000 0.234 412 D C 0.894 177.230 176.300 0.060 0.000 1.132 412 D CA 0.260 54.306 54.000 0.076 0.000 0.860 412 D CB 1.354 42.188 40.800 0.057 0.000 1.159 412 D HN 0.747 nan 8.370 nan 0.000 0.490 413 Q N 3.890 123.626 119.800 -0.106 0.000 2.096 413 Q HA -0.221 4.117 4.340 -0.003 0.000 0.204 413 Q C 1.209 177.004 176.000 -0.341 0.000 0.982 413 Q CA 1.949 57.494 55.803 -0.429 0.000 0.850 413 Q CB -0.179 28.348 28.738 -0.351 0.000 0.901 413 Q HN 0.509 nan 8.270 nan 0.000 0.422 414 N N -0.847 117.768 118.700 -0.141 0.000 2.309 414 N HA -0.035 4.703 4.740 -0.003 0.000 0.182 414 N C 0.724 176.223 175.510 -0.019 0.000 1.018 414 N CA 1.212 54.218 53.050 -0.074 0.000 0.876 414 N CB -0.037 38.422 38.487 -0.046 0.000 0.972 414 N HN 0.108 nan 8.380 nan 0.000 0.434 415 S N -0.516 115.193 115.700 0.015 0.000 2.710 415 S HA 0.113 4.581 4.470 -0.003 0.000 0.224 415 S C -0.232 174.351 174.600 -0.029 0.000 0.948 415 S CA -0.360 57.837 58.200 -0.004 0.000 0.949 415 S CB -0.358 62.846 63.200 0.006 0.000 0.778 415 S HN 0.333 nan 8.310 nan 0.000 0.498 416 Y N 1.476 121.661 120.300 -0.191 0.000 2.605 416 Y HA 0.283 4.831 4.550 -0.003 0.000 0.336 416 Y C 1.652 177.367 175.900 -0.307 0.000 1.111 416 Y CA 0.210 58.188 58.100 -0.204 0.000 1.422 416 Y CB 0.351 38.789 38.460 -0.035 0.000 1.193 416 Y HN 0.390 nan 8.280 nan 0.000 0.526 417 G N 2.927 111.335 108.800 -0.654 0.000 2.238 417 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.217 417 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.217 417 G C -0.200 174.101 174.900 -0.998 0.000 0.996 417 G CA -0.503 44.000 45.100 -0.995 0.000 0.632 417 G HN 0.586 nan 8.290 nan 0.000 0.503 418 E N 0.390 120.034 120.200 -0.927 0.000 2.089 418 E HA 0.585 4.934 4.350 -0.003 0.000 0.284 418 E C -0.748 175.189 176.600 -1.106 0.000 1.023 418 E CA -0.360 55.545 56.400 -0.823 0.000 0.819 418 E CB 0.492 29.920 29.700 -0.454 0.000 1.076 418 E HN 0.289 nan 8.360 nan 0.000 0.396 419 F N 1.664 121.160 119.950 -0.757 0.000 2.546 419 F HA 0.374 4.899 4.527 -0.003 0.000 0.320 419 F C -0.366 175.286 175.800 -0.246 0.000 1.076 419 F CA -1.053 56.498 58.000 -0.749 0.000 0.928 419 F CB 1.009 39.242 39.000 -1.278 0.000 1.189 419 F HN 0.338 nan 8.300 nan 0.000 0.465 420 Y N 0.561 121.202 120.300 0.568 0.000 2.316 420 Y HA 0.340 4.889 4.550 -0.003 0.000 0.331 420 Y C 1.316 177.552 175.900 0.561 0.000 1.083 420 Y CA -0.220 58.205 58.100 0.543 0.000 1.206 420 Y CB 1.351 40.084 38.460 0.455 0.000 1.195 420 Y HN 0.797 nan 8.280 nan 0.000 0.497 421 G N 1.734 110.872 108.800 0.564 0.000 2.448 421 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.219 421 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.219 421 G C 1.518 176.617 174.900 0.331 0.000 1.127 421 G CA 0.738 46.092 45.100 0.424 0.000 0.766 421 G HN 0.896 nan 8.290 nan 0.000 0.552 422 G N -0.660 108.337 108.800 0.329 0.000 3.314 422 G HA2 0.364 4.323 3.960 -0.003 0.000 0.238 422 G HA3 0.364 4.323 3.960 -0.003 0.000 0.238 422 G C -0.460 174.569 174.900 0.216 0.000 1.184 422 G CA -0.161 45.066 45.100 0.212 0.000 0.806 422 G HN 0.222 nan 8.290 nan 0.000 0.536 423 D N -1.133 119.474 120.400 0.345 0.000 2.523 423 D HA 0.512 5.151 4.640 -0.003 0.000 0.236 423 D C -0.704 175.810 176.300 0.357 0.000 1.094 423 D CA -0.325 53.846 54.000 0.285 0.000 0.942 423 D CB 1.958 42.923 40.800 0.275 0.000 1.447 423 D HN -0.072 nan 8.370 nan 0.000 0.479 424 C N 1.146 120.546 119.300 0.167 0.000 2.435 424 C HA 0.653 5.112 4.460 -0.003 0.000 0.333 424 C C -0.840 174.229 174.990 0.132 0.000 1.202 424 C CA -0.590 58.586 59.018 0.262 0.000 1.830 424 C CB -0.053 27.780 27.740 0.155 0.000 2.326 424 C HN 0.438 nan 8.230 nan 0.000 0.507 425 Y N 1.050 121.612 120.300 0.438 0.000 2.477 425 Y HA 0.647 5.195 4.550 -0.003 0.000 0.347 425 Y C 0.053 176.176 175.900 0.372 0.000 0.981 425 Y CA -0.842 57.511 58.100 0.422 0.000 1.033 425 Y CB 1.002 39.767 38.460 0.508 0.000 1.245 425 Y HN 0.431 nan 8.280 nan 0.000 0.455 426 I N 4.778 125.648 120.570 0.500 0.000 2.328 426 I HA 0.377 4.545 4.170 -0.003 0.000 0.287 426 I C -0.861 175.552 176.117 0.493 0.000 1.012 426 I CA -0.355 61.204 61.300 0.433 0.000 1.195 426 I CB 0.746 38.943 38.000 0.329 0.000 1.350 426 I HN 0.409 nan 8.210 nan 0.000 0.464 427 I N 7.175 127.989 120.570 0.406 0.000 2.312 427 I HA 0.257 4.425 4.170 -0.003 0.000 0.290 427 I C -0.554 175.761 176.117 0.330 0.000 1.008 427 I CA -0.600 60.898 61.300 0.331 0.000 1.226 427 I CB 1.464 39.637 38.000 0.289 0.000 1.371 427 I HN 0.368 nan 8.210 nan 0.000 0.468 428 L N 8.555 129.973 121.223 0.326 0.000 2.287 428 L HA 0.411 4.749 4.340 -0.003 0.000 0.287 428 L C -1.310 175.722 176.870 0.270 0.000 1.022 428 L CA -0.351 54.670 54.840 0.302 0.000 0.814 428 L CB 0.738 43.047 42.059 0.416 0.000 1.217 428 L HN 0.421 nan 8.230 nan 0.000 0.420 429 Y N 4.016 124.383 120.300 0.111 0.000 2.331 429 Y HA 0.615 5.163 4.550 -0.003 0.000 0.338 429 Y C -0.270 175.730 175.900 0.168 0.000 0.976 429 Y CA -0.594 57.578 58.100 0.120 0.000 1.137 429 Y CB 1.245 39.756 38.460 0.085 0.000 1.172 429 Y HN 0.742 nan 8.280 nan 0.000 0.478 430 T N 4.508 118.888 114.554 -0.291 0.000 2.792 430 T HA 0.623 4.971 4.350 -0.003 0.000 0.280 430 T C -1.207 173.298 174.700 -0.325 0.000 0.990 430 T CA -0.592 61.370 62.100 -0.230 0.000 0.960 430 T CB 0.719 69.512 68.868 -0.125 0.000 0.939 430 T HN 0.602 nan 8.240 nan 0.000 0.439 431 Y N 0.368 120.488 120.300 -0.301 0.000 2.553 431 Y HA 0.642 5.192 4.550 -0.001 0.000 0.347 431 Y C -2.372 173.482 175.900 -0.076 0.000 1.019 431 Y CA -2.967 55.015 58.100 -0.197 0.000 1.032 431 Y CB 0.457 38.854 38.460 -0.104 0.000 1.284 431 Y HN 0.290 nan 8.280 nan 0.000 0.466 432 P HA -0.276 nan 4.420 nan 0.000 0.222 432 P C 1.526 178.725 177.300 -0.170 0.000 1.159 432 P CA 1.903 64.962 63.100 -0.069 0.000 0.920 432 P CB 0.237 31.958 31.700 0.036 0.000 0.793 433 R N -0.990 119.405 120.500 -0.176 0.000 2.093 433 R HA 0.119 4.457 4.340 -0.003 0.000 0.224 433 R C 1.357 177.443 176.300 -0.357 0.000 1.101 433 R CA 1.664 57.677 56.100 -0.145 0.000 0.979 433 R CB -0.499 29.889 30.300 0.147 0.000 0.877 433 R HN 0.334 nan 8.270 nan 0.000 0.441 434 G N -1.167 107.055 108.800 -0.964 0.000 2.677 434 G HA2 0.309 4.267 3.960 -0.003 0.000 0.283 434 G HA3 0.309 4.267 3.960 -0.003 0.000 0.283 434 G C -1.675 172.746 174.900 -0.799 0.000 1.221 434 G CA -0.539 44.159 45.100 -0.670 0.000 0.851 434 G HN 0.028 nan 8.290 nan 0.000 0.504 435 Q N -0.583 119.067 119.800 -0.249 0.000 2.389 435 Q HA 0.647 4.986 4.340 -0.003 0.000 0.277 435 Q C -1.487 174.600 176.000 0.145 0.000 1.082 435 Q CA -0.664 55.121 55.803 -0.030 0.000 0.810 435 Q CB 3.050 31.759 28.738 -0.048 0.000 1.374 435 Q HN 0.510 nan 8.270 nan 0.000 0.422 436 I N 2.064 122.737 120.570 0.172 0.000 2.499 436 I HA 0.435 4.604 4.170 -0.003 0.000 0.288 436 I C -0.672 175.372 176.117 -0.122 0.000 1.048 436 I CA -0.705 60.575 61.300 -0.034 0.000 1.062 436 I CB 1.863 39.763 38.000 -0.167 0.000 1.238 436 I HN 0.457 nan 8.210 nan 0.000 0.426 437 I N 6.431 126.896 120.570 -0.175 0.000 2.328 437 I HA 0.273 4.442 4.170 -0.003 0.000 0.287 437 I C -1.012 175.003 176.117 -0.169 0.000 1.012 437 I CA -0.575 60.675 61.300 -0.084 0.000 1.195 437 I CB 0.553 38.551 38.000 -0.004 0.000 1.350 437 I HN 0.372 nan 8.210 nan 0.000 0.464 438 Y N 4.033 124.390 120.300 0.095 0.000 2.350 438 Y HA 0.263 4.813 4.550 -0.000 0.000 0.340 438 Y C 0.739 176.734 175.900 0.159 0.000 1.006 438 Y CA -0.612 57.546 58.100 0.097 0.000 1.166 438 Y CB 1.043 39.547 38.460 0.074 0.000 1.168 438 Y HN 0.402 nan 8.280 nan 0.000 0.502 439 T N 3.818 118.537 114.554 0.275 0.000 2.891 439 T HA 0.030 4.379 4.350 -0.003 0.000 0.315 439 T C -0.758 174.101 174.700 0.265 0.000 1.054 439 T CA -0.576 61.672 62.100 0.247 0.000 0.958 439 T CB -0.354 68.602 68.868 0.146 0.000 1.008 439 T HN 0.568 nan 8.240 nan 0.000 0.521 440 W N 4.032 125.420 121.300 0.146 0.000 2.388 440 W HA 0.281 4.939 4.660 -0.004 0.000 0.308 440 W C -0.108 176.472 176.519 0.102 0.000 1.263 440 W CA -0.453 56.925 57.345 0.055 0.000 1.286 440 W CB 0.435 29.838 29.460 -0.095 0.000 1.294 440 W HN 0.527 nan 8.180 nan 0.000 0.493 441 Q N 4.693 124.258 119.800 -0.391 0.000 2.333 441 Q HA 0.392 4.730 4.340 -0.003 0.000 0.265 441 Q C 0.468 176.047 176.000 -0.701 0.000 0.989 441 Q CA -0.729 54.886 55.803 -0.312 0.000 0.842 441 Q CB 1.715 30.343 28.738 -0.183 0.000 1.262 441 Q HN 0.658 nan 8.270 nan 0.000 0.451 442 G N 0.959 109.517 108.800 -0.403 0.000 2.441 442 G HA2 0.260 4.218 3.960 -0.003 0.000 0.243 442 G HA3 0.260 4.218 3.960 -0.003 0.000 0.243 442 G C 0.843 175.621 174.900 -0.204 0.000 1.281 442 G CA 0.036 44.932 45.100 -0.340 0.000 0.854 442 G HN 0.780 nan 8.290 nan 0.000 0.560 443 A N 2.279 124.990 122.820 -0.181 0.000 2.076 443 A HA -0.097 4.222 4.320 -0.003 0.000 0.220 443 A C 2.003 179.557 177.584 -0.050 0.000 1.160 443 A CA 1.333 53.302 52.037 -0.112 0.000 0.653 443 A CB -0.088 18.862 19.000 -0.084 0.000 0.801 443 A HN 0.562 nan 8.150 nan 0.000 0.455 444 N N -0.424 118.278 118.700 0.003 0.000 2.236 444 N HA 0.233 4.972 4.740 -0.003 0.000 0.196 444 N C 0.374 175.906 175.510 0.037 0.000 1.114 444 N CA 0.645 53.711 53.050 0.026 0.000 0.859 444 N CB 0.102 38.625 38.487 0.060 0.000 0.982 444 N HN 0.414 nan 8.380 nan 0.000 0.493 445 A N 1.291 124.132 122.820 0.034 0.000 2.540 445 A HA 0.198 4.516 4.320 -0.003 0.000 0.239 445 A C 0.948 178.542 177.584 0.017 0.000 1.061 445 A CA -0.090 51.972 52.037 0.042 0.000 0.758 445 A CB -0.160 18.863 19.000 0.039 0.000 0.991 445 A HN 0.292 nan 8.150 nan 0.000 0.502 446 T N 0.768 115.334 114.554 0.021 0.000 2.898 446 T HA 0.226 4.575 4.350 -0.003 0.000 0.301 446 T C 1.110 175.814 174.700 0.007 0.000 1.049 446 T CA -0.263 61.843 62.100 0.010 0.000 1.095 446 T CB 0.537 69.411 68.868 0.010 0.000 0.976 446 T HN 0.657 nan 8.240 nan 0.000 0.539 447 R N 0.898 121.399 120.500 0.002 0.000 2.200 447 R HA -0.128 4.211 4.340 -0.003 0.000 0.234 447 R C 1.986 178.288 176.300 0.004 0.000 1.127 447 R CA 1.703 57.804 56.100 0.001 0.000 0.989 447 R CB -0.492 29.807 30.300 -0.002 0.000 0.869 447 R HN 0.899 nan 8.270 nan 0.000 0.459 448 D N 0.921 121.323 120.400 0.003 0.000 2.117 448 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 448 D C 1.501 177.809 176.300 0.012 0.000 0.987 448 D CA 1.349 55.350 54.000 0.001 0.000 0.829 448 D CB 0.171 40.970 40.800 -0.003 0.000 0.961 448 D HN 0.248 nan 8.370 nan 0.000 0.460 449 E N -0.402 119.811 120.200 0.020 0.000 2.106 449 E HA -0.074 4.274 4.350 -0.003 0.000 0.192 449 E C 2.296 178.923 176.600 0.044 0.000 0.984 449 E CA 0.603 57.023 56.400 0.035 0.000 0.806 449 E CB -0.043 29.680 29.700 0.039 0.000 0.750 449 E HN 0.376 nan 8.360 nan 0.000 0.458 450 L N 0.525 121.767 121.223 0.031 0.000 2.079 450 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 450 L C 2.384 179.280 176.870 0.044 0.000 1.081 450 L CA 1.166 56.023 54.840 0.030 0.000 0.752 450 L CB -0.613 41.452 42.059 0.010 0.000 0.896 450 L HN 0.177 nan 8.230 nan 0.000 0.433 451 T N -1.433 113.145 114.554 0.040 0.000 2.851 451 T HA -0.113 4.236 4.350 -0.003 0.000 0.262 451 T C 1.939 176.697 174.700 0.097 0.000 1.043 451 T CA 1.678 63.809 62.100 0.051 0.000 1.140 451 T CB -0.154 68.725 68.868 0.019 0.000 0.872 451 T HN 0.344 nan 8.240 nan 0.000 0.446 452 T N 2.318 116.925 114.554 0.089 0.000 2.777 452 T HA -0.123 4.225 4.350 -0.003 0.000 0.266 452 T C 2.498 177.313 174.700 0.191 0.000 1.040 452 T CA 1.504 63.697 62.100 0.155 0.000 1.141 452 T CB -0.471 68.456 68.868 0.099 0.000 0.868 452 T HN 0.586 nan 8.240 nan 0.000 0.444 453 S N 2.344 118.118 115.700 0.123 0.000 2.356 453 S HA -0.054 4.414 4.470 -0.003 0.000 0.223 453 S C 2.454 177.111 174.600 0.096 0.000 1.032 453 S CA 1.036 59.301 58.200 0.108 0.000 1.005 453 S CB -0.768 62.493 63.200 0.102 0.000 0.867 453 S HN 0.506 nan 8.310 nan 0.000 0.449 454 A N 1.230 124.110 122.820 0.100 0.000 1.902 454 A HA 0.070 4.389 4.320 -0.003 0.000 0.217 454 A C 2.020 179.660 177.584 0.094 0.000 1.181 454 A CA 1.489 53.576 52.037 0.083 0.000 0.623 454 A CB -1.153 17.893 19.000 0.077 0.000 0.818 454 A HN 0.657 nan 8.150 nan 0.000 0.443 455 F N 0.507 120.457 119.950 0.001 0.000 2.171 455 F HA -0.105 4.420 4.527 -0.004 0.000 0.300 455 F C 1.728 177.519 175.800 -0.016 0.000 1.090 455 F CA 1.627 59.623 58.000 -0.007 0.000 1.293 455 F CB -0.201 38.794 39.000 -0.008 0.000 1.013 455 F HN 0.129 nan 8.300 nan 0.000 0.486 456 L N -0.043 121.067 121.223 -0.189 0.000 2.240 456 L HA -0.111 4.228 4.340 -0.003 0.000 0.211 456 L C 2.555 179.280 176.870 -0.241 0.000 1.106 456 L CA 1.430 56.087 54.840 -0.306 0.000 0.793 456 L CB -1.001 41.005 42.059 -0.090 0.000 0.927 456 L HN 0.329 nan 8.230 nan 0.000 0.446 457 T N -3.757 110.722 114.554 -0.125 0.000 2.904 457 T HA -0.075 4.273 4.350 -0.003 0.000 0.267 457 T C 1.810 176.438 174.700 -0.120 0.000 1.059 457 T CA 0.747 62.796 62.100 -0.086 0.000 1.137 457 T CB -0.476 68.385 68.868 -0.012 0.000 0.879 457 T HN 0.044 nan 8.240 nan 0.000 0.467 458 V N 1.486 121.309 119.914 -0.151 0.000 2.307 458 V HA -0.151 3.968 4.120 -0.003 0.000 0.245 458 V C 3.015 178.979 176.094 -0.216 0.000 1.045 458 V CA 1.811 64.019 62.300 -0.152 0.000 1.024 458 V CB -0.859 30.890 31.823 -0.123 0.000 0.651 458 V HN 0.354 nan 8.190 nan 0.000 0.449 459 Q N -0.624 118.956 119.800 -0.367 0.000 2.096 459 Q HA -0.208 4.131 4.340 -0.003 0.000 0.204 459 Q C 2.020 177.875 176.000 -0.242 0.000 0.982 459 Q CA 1.795 57.382 55.803 -0.360 0.000 0.850 459 Q CB -0.716 27.702 28.738 -0.535 0.000 0.901 459 Q HN 0.545 nan 8.270 nan 0.000 0.422 460 L N 0.383 121.467 121.223 -0.232 0.000 2.017 460 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 460 L C 1.776 178.569 176.870 -0.128 0.000 1.073 460 L CA 2.324 57.049 54.840 -0.191 0.000 0.745 460 L CB -0.831 41.114 42.059 -0.190 0.000 0.894 460 L HN 0.257 nan 8.230 nan 0.000 0.432 461 D N -0.792 119.544 120.400 -0.107 0.000 2.117 461 D HA -0.220 4.418 4.640 -0.003 0.000 0.197 461 D C 2.270 178.526 176.300 -0.072 0.000 0.987 461 D CA 1.427 55.382 54.000 -0.075 0.000 0.829 461 D CB -0.001 40.762 40.800 -0.062 0.000 0.961 461 D HN 0.270 nan 8.370 nan 0.000 0.460 462 R N -0.389 120.059 120.500 -0.086 0.000 2.148 462 R HA -0.037 4.301 4.340 -0.003 0.000 0.227 462 R C 2.378 178.637 176.300 -0.068 0.000 1.103 462 R CA 1.301 57.357 56.100 -0.073 0.000 0.983 462 R CB -0.177 30.075 30.300 -0.080 0.000 0.874 462 R HN 0.267 nan 8.270 nan 0.000 0.451 463 S N -0.032 115.618 115.700 -0.083 0.000 2.522 463 S HA 0.035 4.504 4.470 -0.003 0.000 0.227 463 S C 1.660 176.226 174.600 -0.058 0.000 0.986 463 S CA 0.477 58.634 58.200 -0.073 0.000 0.929 463 S CB 0.051 63.195 63.200 -0.092 0.000 0.769 463 S HN 0.224 nan 8.310 nan 0.000 0.529 464 L N 0.454 121.642 121.223 -0.057 0.000 2.585 464 L HA 0.418 4.757 4.340 -0.003 0.000 0.226 464 L C 1.847 178.691 176.870 -0.044 0.000 1.113 464 L CA 0.450 55.262 54.840 -0.047 0.000 0.876 464 L CB 0.052 42.084 42.059 -0.046 0.000 1.072 464 L HN 0.594 nan 8.230 nan 0.000 0.468 465 G N -0.899 107.875 108.800 -0.043 0.000 2.255 465 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.196 465 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.196 465 G C 0.874 175.754 174.900 -0.034 0.000 0.998 465 G CA -0.305 44.773 45.100 -0.037 0.000 0.656 465 G HN 0.499 nan 8.290 nan 0.000 0.490 466 G N -0.644 108.133 108.800 -0.038 0.000 2.132 466 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.234 466 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.234 466 G C 0.660 175.543 174.900 -0.029 0.000 0.989 466 G CA 1.196 46.276 45.100 -0.033 0.000 0.676 466 G HN 1.068 nan 8.290 nan 0.000 0.522 467 Q N -0.073 119.707 119.800 -0.033 0.000 2.398 467 Q HA 0.632 4.971 4.340 -0.003 0.000 0.204 467 Q C 1.747 177.731 176.000 -0.027 0.000 0.932 467 Q CA 1.158 56.942 55.803 -0.031 0.000 0.916 467 Q CB 0.158 28.870 28.738 -0.043 0.000 1.024 467 Q HN 1.071 nan 8.270 nan 0.000 0.504 468 A N -0.101 122.701 122.820 -0.030 0.000 2.425 468 A HA 0.388 4.707 4.320 -0.003 0.000 0.249 468 A C -0.342 177.232 177.584 -0.017 0.000 1.084 468 A CA -0.454 51.569 52.037 -0.022 0.000 0.781 468 A CB 0.488 19.472 19.000 -0.027 0.000 1.019 468 A HN 0.093 nan 8.150 nan 0.000 0.490 469 V N 2.800 122.708 119.914 -0.009 0.000 2.614 469 V HA 0.187 4.306 4.120 -0.003 0.000 0.291 469 V C 0.296 176.349 176.094 -0.067 0.000 1.049 469 V CA 0.118 62.403 62.300 -0.025 0.000 1.038 469 V CB 0.749 32.564 31.823 -0.013 0.000 0.980 469 V HN 0.949 nan 8.190 nan 0.000 0.481 470 Q N 4.090 123.857 119.800 -0.054 0.000 2.331 470 Q HA 0.680 5.019 4.340 -0.003 0.000 0.267 470 Q C -1.123 174.849 176.000 -0.045 0.000 1.006 470 Q CA -0.202 55.569 55.803 -0.054 0.000 0.818 470 Q CB 2.342 31.066 28.738 -0.024 0.000 1.276 470 Q HN 0.678 nan 8.270 nan 0.000 0.450 471 I N 1.839 122.377 120.570 -0.053 0.000 2.439 471 I HA 0.354 4.522 4.170 -0.003 0.000 0.285 471 I C -0.373 175.801 176.117 0.095 0.000 1.021 471 I CA -0.626 60.688 61.300 0.023 0.000 1.091 471 I CB 1.586 39.612 38.000 0.045 0.000 1.242 471 I HN 0.339 nan 8.210 nan 0.000 0.439 472 R N 5.879 126.421 120.500 0.070 0.000 2.242 472 R HA 0.435 4.773 4.340 -0.003 0.000 0.334 472 R C -1.226 175.103 176.300 0.049 0.000 1.071 472 R CA -0.268 55.867 56.100 0.058 0.000 0.922 472 R CB 0.764 31.079 30.300 0.027 0.000 1.023 472 R HN 0.409 nan 8.270 nan 0.000 0.458 473 V N 3.743 123.685 119.914 0.048 0.000 2.328 473 V HA 0.158 4.277 4.120 -0.003 0.000 0.278 473 V C 0.309 176.267 176.094 -0.228 0.000 1.021 473 V CA -0.523 61.765 62.300 -0.020 0.000 0.838 473 V CB 1.520 33.395 31.823 0.088 0.000 0.999 473 V HN 0.732 nan 8.190 nan 0.000 0.447 474 S N 3.265 118.832 115.700 -0.223 0.000 2.576 474 S HA 0.180 4.648 4.470 -0.003 0.000 0.276 474 S C 0.187 174.500 174.600 -0.479 0.000 1.339 474 S CA -0.254 57.747 58.200 -0.332 0.000 1.039 474 S CB 0.749 63.839 63.200 -0.183 0.000 0.902 474 S HN 0.853 nan 8.310 nan 0.000 0.516 475 Q N 0.954 120.352 119.800 -0.669 0.000 2.269 475 Q HA 0.233 4.572 4.340 -0.003 0.000 0.300 475 Q C 1.159 177.069 176.000 -0.150 0.000 1.070 475 Q CA 0.995 56.480 55.803 -0.530 0.000 0.957 475 Q CB -0.258 28.210 28.738 -0.451 0.000 1.131 475 Q HN 1.011 nan 8.270 nan 0.000 0.377 476 G N 3.931 112.731 108.800 0.001 0.000 2.205 476 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.261 476 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.261 476 G C 0.295 175.188 174.900 -0.013 0.000 0.980 476 G CA 0.337 45.443 45.100 0.011 0.000 0.632 476 G HN 0.600 nan 8.290 nan 0.000 0.533 477 K N 1.057 121.437 120.400 -0.033 0.000 2.981 477 K HA 0.287 4.605 4.320 -0.003 0.000 0.213 477 K C -0.026 176.566 176.600 -0.013 0.000 1.154 477 K CA -0.183 56.089 56.287 -0.025 0.000 1.111 477 K CB 0.634 33.114 32.500 -0.033 0.000 0.975 477 K HN 0.471 nan 8.250 nan 0.000 0.462 478 E N 1.869 122.076 120.200 0.012 0.000 2.338 478 E HA 0.129 4.477 4.350 -0.003 0.000 0.272 478 E C -2.369 174.218 176.600 -0.021 0.000 1.029 478 E CA -1.690 54.717 56.400 0.013 0.000 0.872 478 E CB 0.337 30.072 29.700 0.058 0.000 1.015 478 E HN 0.046 nan 8.360 nan 0.000 0.417 479 P HA -0.050 nan 4.420 nan 0.000 0.274 479 P C 0.826 178.095 177.300 -0.051 0.000 1.237 479 P CA -0.398 62.687 63.100 -0.024 0.000 0.793 479 P CB 0.686 32.404 31.700 0.031 0.000 0.977 480 V N -1.257 118.644 119.914 -0.023 0.000 2.453 480 V HA -0.296 3.823 4.120 -0.003 0.000 0.252 480 V C 2.047 178.118 176.094 -0.039 0.000 1.068 480 V CA 2.036 64.314 62.300 -0.036 0.000 1.070 480 V CB -1.654 30.145 31.823 -0.040 0.000 0.664 480 V HN 0.550 nan 8.190 nan 0.000 0.461 481 H N 0.918 119.897 119.070 -0.152 0.000 2.276 481 H HA -0.084 4.471 4.556 -0.002 0.000 0.301 481 H C 2.068 177.187 175.328 -0.349 0.000 1.073 481 H CA 2.432 58.353 56.048 -0.210 0.000 1.311 481 H CB -0.456 29.228 29.762 -0.129 0.000 1.379 481 H HN 0.452 nan 8.280 nan 0.000 0.494 482 L N 0.691 121.665 121.223 -0.414 0.000 2.263 482 L HA -0.124 4.214 4.340 -0.003 0.000 0.216 482 L C 2.105 178.727 176.870 -0.412 0.000 1.111 482 L CA 1.208 55.616 54.840 -0.721 0.000 0.773 482 L CB -0.696 40.692 42.059 -1.119 0.000 0.906 482 L HN 0.281 nan 8.230 nan 0.000 0.439 483 L N -1.309 119.810 121.223 -0.173 0.000 2.127 483 L HA -0.052 4.286 4.340 -0.003 0.000 0.203 483 L C 2.551 179.401 176.870 -0.033 0.000 1.080 483 L CA 0.999 55.840 54.840 0.002 0.000 0.768 483 L CB -0.716 41.354 42.059 0.018 0.000 0.924 483 L HN 0.429 nan 8.230 nan 0.000 0.444 484 S N -0.017 115.632 115.700 -0.085 0.000 2.469 484 S HA -0.126 4.343 4.470 -0.003 0.000 0.238 484 S C 1.765 176.301 174.600 -0.108 0.000 0.998 484 S CA 0.704 58.855 58.200 -0.082 0.000 0.957 484 S CB -0.372 62.766 63.200 -0.103 0.000 0.764 484 S HN 0.206 nan 8.310 nan 0.000 0.514 485 L N 0.220 121.305 121.223 -0.230 0.000 2.478 485 L HA 0.375 4.713 4.340 -0.003 0.000 0.223 485 L C 1.199 177.852 176.870 -0.362 0.000 1.140 485 L CA 0.837 55.490 54.840 -0.313 0.000 0.842 485 L CB -1.076 40.705 42.059 -0.464 0.000 0.953 485 L HN 0.369 nan 8.230 nan 0.000 0.452 486 F N 0.397 120.325 119.950 -0.036 0.000 2.664 486 F HA 0.100 4.626 4.527 -0.002 0.000 0.301 486 F C 0.544 176.313 175.800 -0.053 0.000 1.126 486 F CA -0.666 57.308 58.000 -0.043 0.000 1.373 486 F CB -0.103 38.852 39.000 -0.076 0.000 1.042 486 F HN -0.084 nan 8.300 nan 0.000 0.535 487 K N 0.826 121.268 120.400 0.069 0.000 4.405 487 K HA -0.300 4.018 4.320 -0.003 0.000 0.287 487 K C -0.135 176.464 176.600 -0.002 0.000 0.905 487 K CA 0.823 57.126 56.287 0.027 0.000 0.867 487 K CB -2.079 30.442 32.500 0.035 0.000 1.652 487 K HN 0.468 nan 8.250 nan 0.000 0.435 488 D N -0.027 120.362 120.400 -0.019 0.000 2.920 488 D HA -0.216 4.422 4.640 -0.003 0.000 0.219 488 D C 0.139 176.363 176.300 -0.126 0.000 1.163 488 D CA 1.696 55.660 54.000 -0.061 0.000 0.640 488 D CB -0.090 40.671 40.800 -0.065 0.000 1.065 488 D HN 0.457 nan 8.370 nan 0.000 0.413 489 K N 0.092 120.421 120.400 -0.119 0.000 2.205 489 K HA 0.331 4.650 4.320 -0.003 0.000 0.279 489 K C -2.342 174.090 176.600 -0.280 0.000 1.027 489 K CA -1.880 54.249 56.287 -0.262 0.000 0.932 489 K CB 1.020 33.414 32.500 -0.177 0.000 1.032 489 K HN -0.127 nan 8.250 nan 0.000 0.466 490 P HA -0.113 nan 4.420 nan 0.000 0.267 490 P C -1.159 175.956 177.300 -0.308 0.000 1.201 490 P CA -0.190 62.715 63.100 -0.325 0.000 0.775 490 P CB 0.410 31.901 31.700 -0.349 0.000 0.854 491 L N 4.400 125.455 121.223 -0.280 0.000 2.259 491 L HA 0.336 4.674 4.340 -0.003 0.000 0.288 491 L C -0.567 176.139 176.870 -0.273 0.000 1.051 491 L CA 0.086 54.708 54.840 -0.363 0.000 0.824 491 L CB -0.343 41.513 42.059 -0.337 0.000 1.206 491 L HN 0.233 nan 8.230 nan 0.000 0.429 492 I N 6.637 127.004 120.570 -0.338 0.000 2.291 492 I HA 0.262 4.431 4.170 -0.003 0.000 0.290 492 I C -0.261 175.590 176.117 -0.444 0.000 1.050 492 I CA -0.233 60.849 61.300 -0.363 0.000 1.245 492 I CB 0.640 38.354 38.000 -0.477 0.000 1.405 492 I HN 0.463 nan 8.210 nan 0.000 0.478 493 I N 7.174 127.617 120.570 -0.212 0.000 2.291 493 I HA 0.242 4.410 4.170 -0.003 0.000 0.290 493 I C 0.000 176.132 176.117 0.024 0.000 1.050 493 I CA -0.287 60.969 61.300 -0.074 0.000 1.245 493 I CB 0.126 38.186 38.000 0.100 0.000 1.405 493 I HN 0.451 nan 8.210 nan 0.000 0.478 510 T N 2.710 117.290 114.554 0.043 0.000 2.799 510 T HA 0.673 5.022 4.350 -0.003 0.000 0.286 510 T C -0.142 174.592 174.700 0.057 0.000 0.973 510 T CA -0.201 61.930 62.100 0.052 0.000 1.035 510 T CB 1.487 70.374 68.868 0.032 0.000 0.932 510 T HN 0.077 nan 8.240 nan 0.000 0.469 511 R N 1.754 122.313 120.500 0.099 0.000 2.673 511 R HA 0.655 4.994 4.340 -0.003 0.000 0.281 511 R C -1.656 174.719 176.300 0.125 0.000 0.991 511 R CA -1.046 55.108 56.100 0.091 0.000 0.896 511 R CB 1.932 32.361 30.300 0.214 0.000 1.201 511 R HN 0.337 nan 8.270 nan 0.000 0.457 512 L N 2.756 123.969 121.223 -0.017 0.000 2.356 512 L HA 0.572 4.910 4.340 -0.003 0.000 0.277 512 L C -1.697 175.135 176.870 -0.064 0.000 0.996 512 L CA -0.371 54.524 54.840 0.092 0.000 0.822 512 L CB 1.252 43.364 42.059 0.088 0.000 1.256 512 L HN 0.474 nan 8.230 nan 0.000 0.413 513 F N 3.044 123.106 119.950 0.187 0.000 2.482 513 F HA 0.517 5.042 4.527 -0.003 0.000 0.331 513 F C 0.142 175.927 175.800 -0.024 0.000 1.115 513 F CA -0.392 57.668 58.000 0.099 0.000 0.955 513 F CB 1.786 40.829 39.000 0.072 0.000 1.136 513 F HN 0.444 nan 8.300 nan 0.000 0.452 514 Q N 2.945 122.721 119.800 -0.041 0.000 2.290 514 Q HA 0.602 4.941 4.340 -0.003 0.000 0.259 514 Q C -1.614 174.213 176.000 -0.288 0.000 0.941 514 Q CA -0.597 54.891 55.803 -0.525 0.000 0.912 514 Q CB 1.498 29.978 28.738 -0.430 0.000 1.244 514 Q HN 0.569 nan 8.270 nan 0.000 0.441 515 V N 5.374 125.081 119.914 -0.345 0.000 2.347 515 V HA 0.538 4.657 4.120 -0.003 0.000 0.280 515 V C -0.280 175.722 176.094 -0.154 0.000 1.021 515 V CA -0.599 61.602 62.300 -0.165 0.000 0.847 515 V CB 1.190 32.957 31.823 -0.095 0.000 0.990 515 V HN 0.754 nan 8.190 nan 0.000 0.444 516 R N 4.597 125.032 120.500 -0.109 0.000 2.621 516 R HA 0.658 4.997 4.340 -0.003 0.000 0.284 516 R C -1.079 175.177 176.300 -0.074 0.000 0.998 516 R CA -0.793 55.255 56.100 -0.086 0.000 0.895 516 R CB 2.018 32.270 30.300 -0.079 0.000 1.195 516 R HN 0.700 nan 8.270 nan 0.000 0.450 517 R N 3.100 123.561 120.500 -0.065 0.000 2.513 517 R HA 0.339 4.678 4.340 -0.003 0.000 0.301 517 R C -1.630 174.636 176.300 -0.057 0.000 0.968 517 R CA -0.807 55.256 56.100 -0.063 0.000 0.872 517 R CB 1.395 31.659 30.300 -0.059 0.000 1.177 517 R HN 0.866 nan 8.270 nan 0.000 0.444 518 N N 4.341 123.002 118.700 -0.066 0.000 2.346 518 N HA 0.310 5.049 4.740 -0.003 0.000 0.289 518 N C -0.807 174.665 175.510 -0.064 0.000 1.027 518 N CA -0.846 52.167 53.050 -0.061 0.000 0.864 518 N CB 1.090 39.530 38.487 -0.078 0.000 1.370 518 N HN 0.588 nan 8.380 nan 0.000 0.481 519 L N 0.316 121.508 121.223 -0.052 0.000 3.339 519 L HA -0.208 4.130 4.340 -0.003 0.000 0.610 519 L C 1.142 177.979 176.870 -0.055 0.000 1.015 519 L CA 0.415 55.224 54.840 -0.053 0.000 1.223 519 L CB -2.319 39.705 42.059 -0.059 0.000 1.327 519 L HN 1.123 nan 8.230 nan 0.000 0.716 520 A N 1.919 124.709 122.820 -0.050 0.000 5.251 520 A HA -0.336 3.982 4.320 -0.003 0.000 0.334 520 A C 1.551 179.104 177.584 -0.051 0.000 1.764 520 A CA 3.518 55.526 52.037 -0.049 0.000 0.708 520 A CB -1.888 17.084 19.000 -0.048 0.000 1.420 520 A HN 2.708 nan 8.150 nan 0.000 0.394 521 S N -0.874 114.796 115.700 -0.050 0.000 4.137 521 S HA -0.235 4.234 4.470 -0.003 0.000 0.550 521 S C 0.536 175.109 174.600 -0.044 0.000 1.887 521 S CA 2.322 60.494 58.200 -0.048 0.000 4.230 521 S CB -1.404 61.764 63.200 -0.053 0.000 0.378 521 S HN 2.638 nan 8.310 nan 0.000 0.490 522 I N 0.356 120.897 120.570 -0.049 0.000 2.787 522 I HA 0.418 4.587 4.170 -0.003 0.000 0.294 522 I C -0.921 175.154 176.117 -0.070 0.000 1.365 522 I CA -0.391 60.878 61.300 -0.052 0.000 1.029 522 I CB 2.205 40.188 38.000 -0.028 0.000 1.313 522 I HN 0.801 nan 8.210 nan 0.000 0.431 523 T N 6.302 120.805 114.554 -0.085 0.000 2.799 523 T HA 0.302 4.651 4.350 -0.003 0.000 0.296 523 T C -0.111 174.527 174.700 -0.103 0.000 0.947 523 T CA -0.113 61.932 62.100 -0.093 0.000 1.141 523 T CB -0.021 68.786 68.868 -0.102 0.000 0.891 523 T HN 0.392 nan 8.240 nan 0.000 0.533 524 R N 2.894 123.342 120.500 -0.087 0.000 2.393 524 R HA 0.533 4.872 4.340 -0.003 0.000 0.310 524 R C -0.403 175.856 176.300 -0.068 0.000 0.968 524 R CA -0.592 55.459 56.100 -0.082 0.000 0.867 524 R CB 1.244 31.509 30.300 -0.058 0.000 1.124 524 R HN 0.582 nan 8.270 nan 0.000 0.450 525 I N 3.368 123.901 120.570 -0.063 0.000 2.362 525 I HA 0.317 4.486 4.170 -0.003 0.000 0.289 525 I C -0.602 175.548 176.117 0.055 0.000 0.994 525 I CA -0.899 60.396 61.300 -0.008 0.000 1.158 525 I CB 1.809 39.798 38.000 -0.019 0.000 1.315 525 I HN 0.190 nan 8.210 nan 0.000 0.451 526 V N 5.640 125.610 119.914 0.094 0.000 2.483 526 V HA 0.235 4.353 4.120 -0.003 0.000 0.297 526 V C 0.048 176.182 176.094 0.067 0.000 1.027 526 V CA -0.764 61.593 62.300 0.094 0.000 0.855 526 V CB 1.825 33.680 31.823 0.053 0.000 0.995 526 V HN 0.730 nan 8.190 nan 0.000 0.424 527 E N 3.403 123.588 120.200 -0.025 0.000 2.384 527 E HA 0.399 4.747 4.350 -0.003 0.000 0.266 527 E C -0.448 176.056 176.600 -0.159 0.000 1.012 527 E CA -0.165 55.988 56.400 -0.411 0.000 0.901 527 E CB 1.144 30.570 29.700 -0.457 0.000 0.967 527 E HN 0.654 nan 8.360 nan 0.000 0.435 528 V N 0.771 120.594 119.914 -0.151 0.000 3.141 528 V HA 0.420 4.538 4.120 -0.003 0.000 0.312 528 V C -0.481 175.604 176.094 -0.016 0.000 1.157 528 V CA -1.273 61.024 62.300 -0.005 0.000 1.041 528 V CB 1.737 33.630 31.823 0.116 0.000 1.071 528 V HN 0.560 nan 8.190 nan 0.000 0.441 529 D N 1.465 121.880 120.400 0.025 0.000 2.472 529 D HA 0.159 4.798 4.640 -0.003 0.000 0.237 529 D C 0.923 177.223 176.300 0.001 0.000 1.141 529 D CA 0.379 54.388 54.000 0.014 0.000 0.875 529 D CB 1.438 42.258 40.800 0.034 0.000 1.192 529 D HN 0.928 nan 8.370 nan 0.000 0.450 530 V N -0.831 119.073 119.914 -0.017 0.000 3.111 530 V HA 0.139 4.258 4.120 -0.003 0.000 0.381 530 V C -0.122 175.940 176.094 -0.053 0.000 1.387 530 V CA -0.306 61.973 62.300 -0.036 0.000 1.550 530 V CB -0.943 30.861 31.823 -0.030 0.000 1.305 530 V HN 0.169 nan 8.190 nan 0.000 0.494 531 D N 0.978 121.350 120.400 -0.047 0.000 2.326 531 D HA 0.763 5.401 4.640 -0.003 0.000 0.248 531 D C 1.131 177.375 176.300 -0.094 0.000 1.001 531 D CA 0.097 54.066 54.000 -0.052 0.000 0.961 531 D CB 2.091 42.883 40.800 -0.013 0.000 1.183 531 D HN 0.181 nan 8.370 nan 0.000 0.502 532 A N 1.207 123.988 122.820 -0.064 0.000 1.969 532 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 532 A C 1.334 178.911 177.584 -0.012 0.000 1.169 532 A CA 1.083 53.099 52.037 -0.034 0.000 0.635 532 A CB -0.599 18.450 19.000 0.083 0.000 0.810 532 A HN 0.609 nan 8.150 nan 0.000 0.445 533 N N -0.240 118.466 118.700 0.010 0.000 2.434 533 N HA 0.050 4.789 4.740 -0.003 0.000 0.196 533 N C 0.826 176.353 175.510 0.029 0.000 1.183 533 N CA 1.004 54.082 53.050 0.046 0.000 0.849 533 N CB -0.399 38.110 38.487 0.035 0.000 0.992 533 N HN 0.196 nan 8.380 nan 0.000 0.460 534 S N -0.058 115.623 115.700 -0.030 0.000 2.470 534 S HA 0.217 4.686 4.470 -0.003 0.000 0.225 534 S C 0.788 175.317 174.600 -0.119 0.000 1.006 534 S CA -0.322 57.886 58.200 0.015 0.000 0.934 534 S CB 0.030 63.257 63.200 0.044 0.000 0.778 534 S HN 0.298 nan 8.310 nan 0.000 0.517 535 L N 2.445 123.382 121.223 -0.477 0.000 2.482 535 L HA 0.216 4.555 4.340 -0.003 0.000 0.273 535 L C 0.383 177.058 176.870 -0.326 0.000 1.228 535 L CA -0.100 54.082 54.840 -1.097 0.000 0.827 535 L CB 0.158 41.313 42.059 -1.506 0.000 1.099 535 L HN 0.188 nan 8.230 nan 0.000 0.494 536 N N -0.422 118.256 118.700 -0.037 0.000 2.542 536 N HA 0.112 4.851 4.740 -0.003 0.000 0.288 536 N C -0.025 175.779 175.510 0.490 0.000 1.115 536 N CA -0.288 52.979 53.050 0.362 0.000 0.924 536 N CB 1.895 40.646 38.487 0.440 0.000 1.526 536 N HN 0.451 nan 8.380 nan 0.000 0.515 537 S N 1.840 117.764 115.700 0.374 0.000 2.440 537 S HA -0.091 4.377 4.470 -0.003 0.000 0.238 537 S C 1.374 176.045 174.600 0.118 0.000 1.010 537 S CA 0.663 59.025 58.200 0.269 0.000 0.972 537 S CB -0.086 63.259 63.200 0.242 0.000 0.774 537 S HN 0.659 nan 8.310 nan 0.000 0.501 538 N N 0.512 119.271 118.700 0.099 0.000 2.424 538 N HA -0.015 4.723 4.740 -0.003 0.000 0.178 538 N C -0.602 174.935 175.510 0.044 0.000 1.060 538 N CA 0.573 53.637 53.050 0.023 0.000 0.901 538 N CB 0.292 38.740 38.487 -0.065 0.000 0.979 538 N HN 0.303 nan 8.380 nan 0.000 0.451 539 D N -0.304 120.180 120.400 0.141 0.000 2.467 539 D HA 0.329 4.967 4.640 -0.003 0.000 0.245 539 D C -0.417 175.976 176.300 0.155 0.000 1.038 539 D CA -0.497 53.549 54.000 0.076 0.000 1.038 539 D CB 2.240 43.016 40.800 -0.040 0.000 1.278 539 D HN -0.290 nan 8.370 nan 0.000 0.564 540 V N 0.610 120.535 119.914 0.019 0.000 2.630 540 V HA 0.506 4.625 4.120 -0.003 0.000 0.305 540 V C -0.592 175.541 176.094 0.065 0.000 1.046 540 V CA -0.578 61.793 62.300 0.119 0.000 0.934 540 V CB 0.971 32.809 31.823 0.026 0.000 1.003 540 V HN 0.352 nan 8.190 nan 0.000 0.451 541 F N 1.717 121.839 119.950 0.287 0.000 2.563 541 F HA 0.692 5.218 4.527 -0.002 0.000 0.316 541 F C -0.218 175.746 175.800 0.274 0.000 1.076 541 F CA -0.922 57.254 58.000 0.294 0.000 0.921 541 F CB 2.304 41.502 39.000 0.329 0.000 1.209 541 F HN 0.141 nan 8.300 nan 0.000 0.462 542 V N 4.221 124.391 119.914 0.427 0.000 2.378 542 V HA 0.330 4.449 4.120 -0.003 0.000 0.288 542 V C -0.587 175.755 176.094 0.412 0.000 1.016 542 V CA -0.704 61.808 62.300 0.353 0.000 0.840 542 V CB 1.807 33.759 31.823 0.215 0.000 0.994 542 V HN 0.585 nan 8.190 nan 0.000 0.431 543 L N 5.681 127.139 121.223 0.391 0.000 2.283 543 L HA 0.493 4.831 4.340 -0.003 0.000 0.281 543 L C 0.270 177.301 176.870 0.267 0.000 1.033 543 L CA -0.376 54.667 54.840 0.338 0.000 0.848 543 L CB 0.777 43.064 42.059 0.380 0.000 1.226 543 L HN 0.637 nan 8.230 nan 0.000 0.429 544 K N 6.045 126.589 120.400 0.240 0.000 2.276 544 K HA 0.413 4.731 4.320 -0.003 0.000 0.285 544 K C -0.910 175.764 176.600 0.123 0.000 1.062 544 K CA -0.503 55.881 56.287 0.162 0.000 0.918 544 K CB 0.794 33.401 32.500 0.179 0.000 1.055 544 K HN 0.595 nan 8.250 nan 0.000 0.477 545 L N 5.836 127.107 121.223 0.080 0.000 2.416 545 L HA 0.314 4.652 4.340 -0.003 0.000 0.262 545 L C -1.594 175.301 176.870 0.042 0.000 1.093 545 L CA -2.346 52.531 54.840 0.061 0.000 0.801 545 L CB 0.997 43.084 42.059 0.047 0.000 1.191 545 L HN 0.527 nan 8.230 nan 0.000 0.459 546 P HA -0.165 nan 4.420 nan 0.000 0.222 546 P C 0.787 178.096 177.300 0.015 0.000 1.147 546 P CA 0.835 63.950 63.100 0.026 0.000 0.790 546 P CB 0.075 31.789 31.700 0.024 0.000 0.780 547 Q N -1.137 118.669 119.800 0.010 0.000 2.322 547 Q HA 0.032 4.371 4.340 -0.003 0.000 0.203 547 Q C -0.253 175.742 176.000 -0.009 0.000 0.923 547 Q CA 0.074 55.877 55.803 -0.000 0.000 0.949 547 Q CB -0.739 27.997 28.738 -0.003 0.000 1.039 547 Q HN -0.003 nan 8.270 nan 0.000 0.496 548 N N 0.956 119.653 118.700 -0.006 0.000 2.756 548 N HA -0.146 4.592 4.740 -0.003 0.000 0.248 548 N C -1.156 174.336 175.510 -0.030 0.000 1.062 548 N CA 1.288 54.330 53.050 -0.014 0.000 0.696 548 N CB -1.338 37.139 38.487 -0.017 0.000 0.946 548 N HN 0.758 nan 8.380 nan 0.000 0.548 549 S N -2.677 113.001 115.700 -0.038 0.000 2.705 549 S HA 0.974 5.443 4.470 -0.003 0.000 0.280 549 S C 0.282 174.827 174.600 -0.092 0.000 1.174 549 S CA 0.104 58.258 58.200 -0.076 0.000 0.823 549 S CB 2.790 65.931 63.200 -0.097 0.000 1.162 549 S HN 0.896 nan 8.310 nan 0.000 0.487 550 G N -0.597 108.090 108.800 -0.190 0.000 2.336 550 G HA2 0.450 4.409 3.960 -0.003 0.000 0.286 550 G HA3 0.450 4.409 3.960 -0.003 0.000 0.286 550 G C -2.529 172.151 174.900 -0.368 0.000 1.269 550 G CA -0.726 44.236 45.100 -0.230 0.000 0.873 550 G HN 0.785 nan 8.290 nan 0.000 0.494 551 Y N -0.581 119.799 120.300 0.135 0.000 2.446 551 Y HA 0.711 5.260 4.550 -0.003 0.000 0.345 551 Y C 0.345 176.326 175.900 0.134 0.000 0.984 551 Y CA -0.798 57.371 58.100 0.115 0.000 1.058 551 Y CB 2.252 40.803 38.460 0.153 0.000 1.220 551 Y HN 0.379 nan 8.280 nan 0.000 0.455 552 I N 2.399 123.099 120.570 0.216 0.000 2.307 552 I HA 0.100 4.269 4.170 -0.003 0.000 0.289 552 I C -1.110 175.096 176.117 0.148 0.000 1.021 552 I CA -0.355 61.054 61.300 0.181 0.000 1.224 552 I CB 0.743 38.797 38.000 0.089 0.000 1.376 552 I HN 0.641 nan 8.210 nan 0.000 0.470 553 W N 8.340 129.634 121.300 -0.010 0.000 2.283 553 W HA 0.499 5.158 4.660 -0.003 0.000 0.317 553 W C -0.939 175.565 176.519 -0.025 0.000 1.042 553 W CA -0.609 56.633 57.345 -0.171 0.000 1.348 553 W CB 0.900 30.175 29.460 -0.307 0.000 1.216 553 W HN 0.119 nan 8.180 nan 0.000 0.404 554 V N 7.886 127.527 119.914 -0.456 0.000 2.408 554 V HA 0.370 4.488 4.120 -0.003 0.000 0.267 554 V C 1.198 176.808 176.094 -0.806 0.000 1.047 554 V CA -0.328 61.717 62.300 -0.425 0.000 0.937 554 V CB 0.093 31.752 31.823 -0.273 0.000 0.999 554 V HN 0.696 nan 8.190 nan 0.000 0.472 555 G N 3.784 112.198 108.800 -0.643 0.000 2.664 555 G HA2 0.141 4.099 3.960 -0.003 0.000 0.242 555 G HA3 0.141 4.099 3.960 -0.003 0.000 0.242 555 G C 0.740 175.446 174.900 -0.323 0.000 1.225 555 G CA -0.412 44.330 45.100 -0.598 0.000 0.849 555 G HN 0.747 nan 8.290 nan 0.000 0.581 556 K N 0.494 120.771 120.400 -0.206 0.000 2.211 556 K HA -0.044 4.274 4.320 -0.003 0.000 0.203 556 K C 1.843 178.407 176.600 -0.060 0.000 1.050 556 K CA 1.059 57.282 56.287 -0.107 0.000 0.945 556 K CB 0.162 32.644 32.500 -0.031 0.000 0.732 556 K HN 0.459 nan 8.250 nan 0.000 0.451 557 G N 0.340 109.117 108.800 -0.038 0.000 4.098 557 G HA2 0.399 4.358 3.960 -0.003 0.000 0.300 557 G HA3 0.399 4.358 3.960 -0.003 0.000 0.300 557 G C -0.510 174.376 174.900 -0.022 0.000 1.187 557 G CA -0.307 44.784 45.100 -0.015 0.000 0.964 557 G HN 0.169 nan 8.290 nan 0.000 0.559 558 A N 0.783 123.575 122.820 -0.047 0.000 2.306 558 A HA 0.753 5.071 4.320 -0.003 0.000 0.314 558 A C 0.730 178.289 177.584 -0.042 0.000 1.164 558 A CA -0.296 51.715 52.037 -0.044 0.000 0.822 558 A CB 0.820 19.782 19.000 -0.062 0.000 1.130 558 A HN 0.735 nan 8.150 nan 0.000 0.496 559 S N 1.149 116.828 115.700 -0.035 0.000 2.603 559 S HA 0.235 4.703 4.470 -0.003 0.000 0.268 559 S C 0.876 175.453 174.600 -0.039 0.000 1.317 559 S CA -0.057 58.122 58.200 -0.034 0.000 1.012 559 S CB 1.071 64.252 63.200 -0.032 0.000 0.926 559 S HN 0.768 nan 8.310 nan 0.000 0.539 560 Q N 0.828 120.607 119.800 -0.036 0.000 2.124 560 Q HA -0.133 4.206 4.340 -0.003 0.000 0.202 560 Q C 1.534 177.512 176.000 -0.037 0.000 0.977 560 Q CA 2.002 57.783 55.803 -0.036 0.000 0.850 560 Q CB -0.611 28.107 28.738 -0.032 0.000 0.901 560 Q HN 0.872 nan 8.270 nan 0.000 0.429 561 E N 0.222 120.398 120.200 -0.039 0.000 2.153 561 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 561 E C 1.807 178.378 176.600 -0.047 0.000 0.988 561 E CA 1.367 57.740 56.400 -0.045 0.000 0.811 561 E CB -0.052 29.619 29.700 -0.048 0.000 0.746 561 E HN 0.520 nan 8.360 nan 0.000 0.466 562 E N 0.374 120.547 120.200 -0.045 0.000 2.107 562 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 562 E C 1.904 178.482 176.600 -0.036 0.000 0.982 562 E CA 0.731 57.103 56.400 -0.047 0.000 0.809 562 E CB 0.041 29.712 29.700 -0.048 0.000 0.756 562 E HN 0.270 nan 8.360 nan 0.000 0.459 563 E N 0.839 121.020 120.200 -0.033 0.000 2.106 563 E HA -0.175 4.174 4.350 -0.003 0.000 0.192 563 E C 1.813 178.404 176.600 -0.014 0.000 0.984 563 E CA 0.907 57.293 56.400 -0.024 0.000 0.806 563 E CB 0.198 29.879 29.700 -0.032 0.000 0.750 563 E HN 0.041 nan 8.360 nan 0.000 0.458 564 K N -0.577 119.811 120.400 -0.020 0.000 2.057 564 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 564 K C 2.089 178.693 176.600 0.007 0.000 1.049 564 K CA 1.131 57.412 56.287 -0.010 0.000 0.931 564 K CB -0.235 32.249 32.500 -0.027 0.000 0.714 564 K HN 0.180 nan 8.250 nan 0.000 0.440 565 G N 0.894 109.684 108.800 -0.016 0.000 2.418 565 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.217 565 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.217 565 G C 1.579 176.498 174.900 0.032 0.000 1.158 565 G CA 0.977 46.073 45.100 -0.007 0.000 0.771 565 G HN 0.366 nan 8.290 nan 0.000 0.545 566 A N 1.232 124.058 122.820 0.010 0.000 1.873 566 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 566 A C 2.147 179.737 177.584 0.011 0.000 1.193 566 A CA 2.118 54.164 52.037 0.015 0.000 0.629 566 A CB -0.610 18.406 19.000 0.027 0.000 0.826 566 A HN 0.452 nan 8.150 nan 0.000 0.447 567 E N -2.041 118.170 120.200 0.019 0.000 2.209 567 E HA -0.213 4.135 4.350 -0.003 0.000 0.196 567 E C 1.767 178.376 176.600 0.014 0.000 0.993 567 E CA 1.409 57.815 56.400 0.010 0.000 0.819 567 E CB -0.276 29.432 29.700 0.012 0.000 0.745 567 E HN 0.814 nan 8.360 nan 0.000 0.477 568 Y N 0.808 121.061 120.300 -0.080 0.000 2.184 568 Y HA -0.203 4.346 4.550 -0.003 0.000 0.290 568 Y C 2.076 177.902 175.900 -0.124 0.000 1.129 568 Y CA 1.183 59.227 58.100 -0.094 0.000 1.144 568 Y CB -0.117 38.284 38.460 -0.098 0.000 0.995 568 Y HN -0.135 nan 8.280 nan 0.000 0.513 569 V N 0.506 120.355 119.914 -0.107 0.000 2.332 569 V HA -0.303 3.816 4.120 -0.003 0.000 0.248 569 V C 2.681 178.599 176.094 -0.294 0.000 1.055 569 V CA 1.678 63.813 62.300 -0.274 0.000 1.038 569 V CB -2.079 29.538 31.823 -0.344 0.000 0.651 569 V HN 0.491 nan 8.190 nan 0.000 0.450 570 A N 1.673 124.379 122.820 -0.191 0.000 1.903 570 A HA -0.278 4.041 4.320 -0.003 0.000 0.219 570 A C 2.564 180.047 177.584 -0.168 0.000 1.191 570 A CA 3.051 55.002 52.037 -0.144 0.000 0.638 570 A CB -1.031 17.920 19.000 -0.082 0.000 0.823 570 A HN 0.787 nan 8.150 nan 0.000 0.451 571 S N -0.779 114.792 115.700 -0.216 0.000 2.406 571 S HA -0.052 4.416 4.470 -0.003 0.000 0.228 571 S C 1.674 176.117 174.600 -0.261 0.000 1.020 571 S CA 1.200 59.266 58.200 -0.222 0.000 0.965 571 S CB -0.681 62.377 63.200 -0.236 0.000 0.798 571 S HN 0.266 nan 8.310 nan 0.000 0.488 572 V N 1.984 121.685 119.914 -0.356 0.000 2.453 572 V HA 0.018 4.137 4.120 -0.003 0.000 0.247 572 V C 2.216 178.209 176.094 -0.170 0.000 1.048 572 V CA 1.385 63.511 62.300 -0.289 0.000 1.049 572 V CB -0.796 30.828 31.823 -0.332 0.000 0.672 572 V HN 0.470 nan 8.190 nan 0.000 0.457 573 L N -0.765 120.354 121.223 -0.173 0.000 2.599 573 L HA 0.120 4.459 4.340 -0.003 0.000 0.230 573 L C 0.862 177.683 176.870 -0.082 0.000 1.141 573 L CA 0.248 55.021 54.840 -0.112 0.000 0.877 573 L CB -0.598 41.387 42.059 -0.124 0.000 1.009 573 L HN 0.268 nan 8.230 nan 0.000 0.447 574 K N -0.231 120.110 120.400 -0.098 0.000 3.419 574 K HA -0.224 4.095 4.320 -0.003 0.000 0.272 574 K C -0.491 176.073 176.600 -0.060 0.000 0.973 574 K CA 0.225 56.467 56.287 -0.076 0.000 0.749 574 K CB -1.624 30.841 32.500 -0.059 0.000 1.403 574 K HN 0.349 nan 8.250 nan 0.000 0.456 575 C N 1.238 120.498 119.300 -0.067 0.000 2.345 575 C HA 0.376 4.835 4.460 -0.003 0.000 0.323 575 C C 0.117 175.075 174.990 -0.055 0.000 1.276 575 C CA -1.008 57.979 59.018 -0.051 0.000 1.543 575 C CB 0.690 28.405 27.740 -0.040 0.000 2.211 575 C HN 0.501 nan 8.230 nan 0.000 0.493 576 K N 4.365 124.732 120.400 -0.055 0.000 2.250 576 K HA 0.337 4.655 4.320 -0.003 0.000 0.285 576 K C 0.398 176.951 176.600 -0.078 0.000 1.097 576 K CA 0.123 56.374 56.287 -0.061 0.000 0.913 576 K CB 0.404 32.869 32.500 -0.058 0.000 1.179 576 K HN 0.879 nan 8.250 nan 0.000 0.462 577 T N 1.474 115.989 114.554 -0.066 0.000 2.907 577 T HA 0.417 4.766 4.350 -0.003 0.000 0.284 577 T C -0.392 174.265 174.700 -0.071 0.000 1.004 577 T CA -1.027 61.032 62.100 -0.068 0.000 1.063 577 T CB 1.269 70.124 68.868 -0.022 0.000 0.992 577 T HN 0.388 nan 8.240 nan 0.000 0.483 578 L N 2.144 123.310 121.223 -0.095 0.000 2.307 578 L HA 0.550 4.888 4.340 -0.003 0.000 0.284 578 L C 0.278 177.166 176.870 0.029 0.000 1.023 578 L CA -0.825 53.988 54.840 -0.044 0.000 0.810 578 L CB 1.445 43.462 42.059 -0.070 0.000 1.231 578 L HN 0.764 nan 8.230 nan 0.000 0.423 579 R N 6.254 126.761 120.500 0.013 0.000 2.216 579 R HA 0.517 4.856 4.340 -0.003 0.000 0.332 579 R C -0.972 175.315 176.300 -0.022 0.000 1.056 579 R CA -0.410 55.689 56.100 -0.000 0.000 0.901 579 R CB 0.229 30.516 30.300 -0.023 0.000 1.039 579 R HN 0.763 nan 8.270 nan 0.000 0.456 580 I N 0.145 120.680 120.570 -0.058 0.000 2.693 580 I HA 0.489 4.657 4.170 -0.003 0.000 0.303 580 I C -0.825 175.135 176.117 -0.261 0.000 1.025 580 I CA -1.156 60.061 61.300 -0.137 0.000 1.086 580 I CB 2.165 40.048 38.000 -0.194 0.000 1.268 580 I HN 0.490 nan 8.210 nan 0.000 0.440 581 Q N 2.481 122.125 119.800 -0.260 0.000 2.257 581 Q HA 0.284 4.622 4.340 -0.003 0.000 0.262 581 Q C -0.653 175.111 176.000 -0.393 0.000 0.997 581 Q CA -0.778 54.813 55.803 -0.354 0.000 0.873 581 Q CB 1.880 30.493 28.738 -0.209 0.000 1.312 581 Q HN 0.736 nan 8.270 nan 0.000 0.450 582 E N 0.983 120.830 120.200 -0.588 0.000 2.480 582 E HA 0.090 4.438 4.350 -0.003 0.000 0.258 582 E C 0.379 176.988 176.600 0.014 0.000 0.984 582 E CA 1.222 57.448 56.400 -0.290 0.000 0.930 582 E CB -0.108 29.353 29.700 -0.398 0.000 0.936 582 E HN 0.813 nan 8.360 nan 0.000 0.466 583 G N 4.503 113.430 108.800 0.211 0.000 2.258 583 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.233 583 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.233 583 G C 0.694 175.682 174.900 0.147 0.000 1.006 583 G CA 0.288 45.503 45.100 0.191 0.000 0.620 583 G HN 0.576 nan 8.290 nan 0.000 0.511 584 E N 1.190 121.437 120.200 0.078 0.000 2.585 584 E HA 0.398 4.746 4.350 -0.003 0.000 0.206 584 E C 0.080 176.689 176.600 0.014 0.000 1.007 584 E CA -0.126 56.299 56.400 0.041 0.000 1.028 584 E CB 0.343 30.037 29.700 -0.010 0.000 1.087 584 E HN 0.651 nan 8.360 nan 0.000 0.455 585 E N 2.159 122.389 120.200 0.051 0.000 2.376 585 E HA 0.087 4.435 4.350 -0.003 0.000 0.266 585 E C -1.949 174.641 176.600 -0.016 0.000 1.009 585 E CA -1.252 55.083 56.400 -0.109 0.000 0.902 585 E CB 0.101 29.653 29.700 -0.247 0.000 0.972 585 E HN 0.102 nan 8.360 nan 0.000 0.439 586 P HA 0.023 nan 4.420 nan 0.000 0.275 586 P C 0.092 177.417 177.300 0.041 0.000 1.266 586 P CA -0.234 62.876 63.100 0.016 0.000 0.793 586 P CB 0.860 32.583 31.700 0.037 0.000 1.074 587 E N -0.393 119.882 120.200 0.125 0.000 2.371 587 E HA -0.124 4.225 4.350 -0.003 0.000 0.194 587 E C 1.755 178.441 176.600 0.143 0.000 1.012 587 E CA 0.818 57.342 56.400 0.207 0.000 0.860 587 E CB -0.271 29.540 29.700 0.184 0.000 0.811 587 E HN 0.542 nan 8.360 nan 0.000 0.502 588 E N -1.098 119.154 120.200 0.088 0.000 2.285 588 E HA -0.124 4.224 4.350 -0.003 0.000 0.194 588 E C 1.513 178.101 176.600 -0.019 0.000 0.997 588 E CA 0.307 56.764 56.400 0.095 0.000 0.845 588 E CB -0.160 29.655 29.700 0.191 0.000 0.782 588 E HN 0.391 nan 8.360 nan 0.000 0.491 589 F N -0.376 119.281 119.950 -0.487 0.000 2.134 589 F HA -0.168 4.357 4.527 -0.003 0.000 0.299 589 F C 1.319 176.809 175.800 -0.518 0.000 1.097 589 F CA 1.578 59.054 58.000 -0.873 0.000 1.264 589 F CB -0.120 38.100 39.000 -1.300 0.000 1.001 589 F HN 0.088 nan 8.300 nan 0.000 0.479 590 W N 0.394 121.568 121.300 -0.210 0.000 2.418 590 W HA -0.093 4.565 4.660 -0.003 0.000 0.292 590 W C 2.099 178.497 176.519 -0.200 0.000 1.213 590 W CA 0.752 57.951 57.345 -0.243 0.000 1.283 590 W CB -0.730 28.684 29.460 -0.078 0.000 1.119 590 W HN -0.048 nan 8.180 nan 0.000 0.542 591 N N 0.016 118.766 118.700 0.083 0.000 2.223 591 N HA -0.151 4.588 4.740 -0.003 0.000 0.185 591 N C 1.614 177.117 175.510 -0.011 0.000 1.016 591 N CA 1.879 54.956 53.050 0.044 0.000 0.863 591 N CB -0.508 38.016 38.487 0.061 0.000 0.983 591 N HN -0.089 nan 8.380 nan 0.000 0.429 592 S N -0.110 115.551 115.700 -0.066 0.000 2.461 592 S HA 0.125 4.594 4.470 -0.003 0.000 0.228 592 S C 1.525 176.049 174.600 -0.128 0.000 1.005 592 S CA 0.439 58.600 58.200 -0.065 0.000 0.942 592 S CB 0.048 63.241 63.200 -0.012 0.000 0.776 592 S HN 0.265 nan 8.310 nan 0.000 0.514 593 L N 0.879 121.968 121.223 -0.224 0.000 2.591 593 L HA 0.242 4.581 4.340 -0.003 0.000 0.228 593 L C 1.345 178.161 176.870 -0.090 0.000 1.133 593 L CA 0.177 54.894 54.840 -0.205 0.000 0.880 593 L CB -0.437 41.420 42.059 -0.336 0.000 1.033 593 L HN 0.451 nan 8.230 nan 0.000 0.450 594 G N 0.392 109.161 108.800 -0.051 0.000 2.248 594 G HA2 0.017 3.976 3.960 -0.003 0.000 0.263 594 G HA3 0.017 3.976 3.960 -0.003 0.000 0.263 594 G C 0.456 175.350 174.900 -0.010 0.000 1.082 594 G CA 0.030 45.117 45.100 -0.021 0.000 0.863 594 G HN 0.807 nan 8.290 nan 0.000 0.495 595 G N -1.261 107.549 108.800 0.016 0.000 2.674 595 G HA2 0.277 4.236 3.960 -0.003 0.000 0.686 595 G HA3 0.277 4.236 3.960 -0.003 0.000 0.686 595 G C -0.336 174.558 174.900 -0.009 0.000 1.195 595 G CA 0.126 45.230 45.100 0.006 0.000 0.776 595 G HN 1.096 nan 8.290 nan 0.000 0.654 596 K N 1.224 121.529 120.400 -0.159 0.000 2.316 596 K HA 0.446 4.765 4.320 -0.003 0.000 0.289 596 K C 0.520 176.910 176.600 -0.350 0.000 1.070 596 K CA -0.073 55.905 56.287 -0.515 0.000 0.928 596 K CB 0.251 32.069 32.500 -1.135 0.000 1.039 596 K HN 0.517 nan 8.250 nan 0.000 0.480 597 K N 2.246 122.499 120.400 -0.245 0.000 2.307 597 K HA 0.280 4.598 4.320 -0.003 0.000 0.239 597 K C -1.103 175.390 176.600 -0.179 0.000 1.083 597 K CA -1.035 55.155 56.287 -0.162 0.000 0.913 597 K CB 0.801 33.257 32.500 -0.074 0.000 1.322 597 K HN 0.475 nan 8.250 nan 0.000 0.514 598 D N 1.509 121.815 120.400 -0.158 0.000 2.280 598 D HA 0.193 4.832 4.640 -0.003 0.000 0.243 598 D C -0.785 175.430 176.300 -0.142 0.000 1.129 598 D CA 0.013 53.869 54.000 -0.240 0.000 0.848 598 D CB 0.379 41.064 40.800 -0.192 0.000 1.107 598 D HN 0.251 nan 8.370 nan 0.000 0.471 599 Y N -0.523 119.750 120.300 -0.044 0.000 2.565 599 Y HA 0.467 5.016 4.550 -0.003 0.000 0.325 599 Y C 0.431 176.321 175.900 -0.017 0.000 1.221 599 Y CA -1.364 56.709 58.100 -0.047 0.000 1.316 599 Y CB 0.135 38.543 38.460 -0.087 0.000 1.404 599 Y HN 0.086 nan 8.280 nan 0.000 0.527 600 Q N 1.005 120.938 119.800 0.222 0.000 2.301 600 Q HA 0.295 4.634 4.340 -0.003 0.000 0.262 600 Q C -0.506 175.597 176.000 0.171 0.000 1.168 600 Q CA 0.298 56.167 55.803 0.109 0.000 0.908 600 Q CB 0.216 28.975 28.738 0.036 0.000 1.348 600 Q HN 0.684 nan 8.270 nan 0.000 0.441 601 T N 0.979 115.592 114.554 0.099 0.000 2.894 601 T HA 0.689 5.037 4.350 -0.003 0.000 0.309 601 T C -1.439 173.296 174.700 0.058 0.000 1.208 601 T CA -0.347 61.820 62.100 0.112 0.000 1.016 601 T CB 1.474 70.435 68.868 0.155 0.000 1.192 601 T HN 0.617 nan 8.240 nan 0.000 0.491 602 S N 3.150 118.888 115.700 0.064 0.000 2.597 602 S HA 0.529 4.997 4.470 -0.003 0.000 0.274 602 S C -2.703 171.959 174.600 0.103 0.000 1.132 602 S CA -0.935 57.323 58.200 0.096 0.000 0.835 602 S CB 1.062 64.351 63.200 0.148 0.000 1.092 602 S HN 0.420 nan 8.310 nan 0.000 0.457 603 P HA -0.121 nan 4.420 nan 0.000 0.217 603 P C 1.324 178.711 177.300 0.145 0.000 1.158 603 P CA 1.176 64.349 63.100 0.123 0.000 0.887 603 P CB 0.057 31.833 31.700 0.126 0.000 0.792 604 L N -2.331 119.016 121.223 0.206 0.000 2.477 604 L HA 0.096 4.434 4.340 -0.003 0.000 0.220 604 L C 2.138 179.091 176.870 0.139 0.000 1.106 604 L CA 0.804 55.801 54.840 0.261 0.000 0.851 604 L CB -0.559 41.781 42.059 0.469 0.000 0.994 604 L HN -0.117 nan 8.230 nan 0.000 0.462 605 L N -1.045 120.167 121.223 -0.018 0.000 2.109 605 L HA -0.146 4.193 4.340 -0.003 0.000 0.207 605 L C 2.121 178.975 176.870 -0.027 0.000 1.086 605 L CA 1.013 55.745 54.840 -0.180 0.000 0.760 605 L CB -0.283 41.628 42.059 -0.245 0.000 0.910 605 L HN 0.297 nan 8.230 nan 0.000 0.437 606 E N -0.415 119.809 120.200 0.039 0.000 2.338 606 E HA -0.106 4.242 4.350 -0.003 0.000 0.197 606 E C 0.604 177.232 176.600 0.047 0.000 1.007 606 E CA 0.835 57.270 56.400 0.058 0.000 0.849 606 E CB 0.015 29.760 29.700 0.076 0.000 0.774 606 E HN 0.468 nan 8.360 nan 0.000 0.506 607 T N -0.982 113.609 114.554 0.061 0.000 2.829 607 T HA 0.275 4.624 4.350 -0.003 0.000 0.282 607 T C -0.194 174.538 174.700 0.054 0.000 0.990 607 T CA -1.028 61.111 62.100 0.065 0.000 1.028 607 T CB 1.885 70.812 68.868 0.099 0.000 0.951 607 T HN -0.237 nan 8.240 nan 0.000 0.460 608 Q N 2.080 121.901 119.800 0.035 0.000 2.423 608 Q HA 0.615 4.954 4.340 -0.003 0.000 0.235 608 Q C -0.884 175.139 176.000 0.039 0.000 1.100 608 Q CA -0.204 55.616 55.803 0.028 0.000 0.908 608 Q CB -0.305 28.436 28.738 0.005 0.000 1.312 608 Q HN 1.086 nan 8.270 nan 0.000 0.497 609 A N 3.711 126.566 122.820 0.058 0.000 2.583 609 A HA 0.569 4.888 4.320 -0.003 0.000 0.298 609 A C -0.977 176.651 177.584 0.073 0.000 1.055 609 A CA -0.656 51.417 52.037 0.060 0.000 0.714 609 A CB 1.107 20.154 19.000 0.078 0.000 1.277 609 A HN 0.503 nan 8.150 nan 0.000 0.406 610 E N 1.006 121.229 120.200 0.038 0.000 3.191 610 E HA 0.092 4.441 4.350 -0.003 0.000 0.192 610 E C -0.233 176.345 176.600 -0.036 0.000 0.972 610 E CA -0.199 56.215 56.400 0.023 0.000 1.266 610 E CB 0.419 30.122 29.700 0.004 0.000 1.076 610 E HN 0.720 nan 8.360 nan 0.000 0.462 611 D N 0.152 120.532 120.400 -0.034 0.000 2.133 611 D HA -0.154 4.485 4.640 -0.003 0.000 0.195 611 D C 0.120 176.304 176.300 -0.194 0.000 0.997 611 D CA 1.470 55.417 54.000 -0.088 0.000 0.840 611 D CB 0.130 40.899 40.800 -0.052 0.000 0.947 611 D HN 0.270 nan 8.370 nan 0.000 0.452 612 H N -0.119 118.753 119.070 -0.331 0.000 2.917 612 H HA 0.241 4.795 4.556 -0.002 0.000 0.279 612 H C -2.243 173.003 175.328 -0.137 0.000 1.211 612 H CA -1.421 54.404 56.048 -0.372 0.000 1.534 612 H CB 1.522 30.754 29.762 -0.883 0.000 1.581 612 H HN -0.068 nan 8.280 nan 0.000 0.510 613 P HA 0.112 nan 4.420 nan 0.000 0.271 613 P C -2.588 174.710 177.300 -0.004 0.000 1.218 613 P CA -1.404 61.693 63.100 -0.005 0.000 0.780 613 P CB 0.607 32.284 31.700 -0.038 0.000 0.901 614 P HA 0.144 nan 4.420 nan 0.000 0.266 614 P C -0.416 176.932 177.300 0.079 0.000 1.195 614 P CA 0.311 63.354 63.100 -0.095 0.000 0.768 614 P CB 0.746 32.333 31.700 -0.189 0.000 0.838 615 R N 1.631 122.113 120.500 -0.030 0.000 2.561 615 R HA 0.599 4.937 4.340 -0.003 0.000 0.297 615 R C -0.786 175.229 176.300 -0.474 0.000 0.969 615 R CA -1.059 54.933 56.100 -0.179 0.000 0.879 615 R CB 1.640 31.870 30.300 -0.117 0.000 1.178 615 R HN 0.345 nan 8.270 nan 0.000 0.445 616 L N 3.270 124.010 121.223 -0.805 0.000 2.322 616 L HA 0.503 4.842 4.340 -0.003 0.000 0.281 616 L C -1.588 174.872 176.870 -0.684 0.000 1.014 616 L CA -0.474 53.901 54.840 -0.773 0.000 0.815 616 L CB 1.005 42.331 42.059 -1.222 0.000 1.247 616 L HN 0.487 nan 8.230 nan 0.000 0.421 617 Y N 2.360 122.565 120.300 -0.159 0.000 2.485 617 Y HA 0.696 5.245 4.550 -0.003 0.000 0.345 617 Y C 0.676 176.549 175.900 -0.045 0.000 0.998 617 Y CA -0.878 57.165 58.100 -0.095 0.000 1.059 617 Y CB 2.168 40.569 38.460 -0.099 0.000 1.234 617 Y HN 0.672 nan 8.280 nan 0.000 0.461 618 G N 1.304 110.167 108.800 0.105 0.000 2.377 618 G HA2 0.467 4.425 3.960 -0.003 0.000 0.316 618 G HA3 0.467 4.425 3.960 -0.003 0.000 0.316 618 G C -1.222 173.697 174.900 0.032 0.000 1.115 618 G CA -0.451 44.694 45.100 0.074 0.000 0.952 618 G HN 0.769 nan 8.290 nan 0.000 0.441 619 C N 2.135 121.465 119.300 0.051 0.000 2.264 619 C HA 0.814 5.272 4.460 -0.003 0.000 0.324 619 C C 0.641 175.628 174.990 -0.006 0.000 1.267 619 C CA -0.830 58.151 59.018 -0.062 0.000 1.618 619 C CB -0.136 27.682 27.740 0.130 0.000 2.278 619 C HN 0.714 nan 8.230 nan 0.000 0.499 620 S N 1.521 117.117 115.700 -0.174 0.000 2.618 620 S HA 0.604 5.072 4.470 -0.003 0.000 0.277 620 S C -0.200 174.387 174.600 -0.022 0.000 1.138 620 S CA -0.619 57.573 58.200 -0.013 0.000 0.844 620 S CB 1.091 64.289 63.200 -0.002 0.000 1.127 620 S HN 0.927 nan 8.310 nan 0.000 0.474 621 N N 0.497 119.266 118.700 0.115 0.000 2.305 621 N HA 0.179 4.917 4.740 -0.003 0.000 0.248 621 N C 0.787 176.344 175.510 0.078 0.000 1.290 621 N CA -0.479 52.650 53.050 0.131 0.000 0.873 621 N CB 0.123 38.760 38.487 0.249 0.000 1.261 621 N HN 0.587 nan 8.380 nan 0.000 0.504 622 K N 0.119 120.550 120.400 0.052 0.000 2.283 622 K HA -0.072 4.247 4.320 -0.003 0.000 0.202 622 K C 1.062 177.680 176.600 0.031 0.000 1.048 622 K CA 1.672 57.983 56.287 0.040 0.000 0.948 622 K CB -0.279 32.241 32.500 0.035 0.000 0.742 622 K HN 0.207 nan 8.250 nan 0.000 0.458 623 T N -3.359 111.210 114.554 0.024 0.000 3.144 623 T HA 0.393 4.741 4.350 -0.003 0.000 0.249 623 T C 1.318 176.034 174.700 0.027 0.000 1.089 623 T CA -0.030 62.081 62.100 0.020 0.000 0.989 623 T CB 0.384 69.256 68.868 0.008 0.000 0.992 623 T HN 0.516 nan 8.240 nan 0.000 0.540 624 G N 1.857 110.681 108.800 0.039 0.000 3.922 624 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.208 624 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.208 624 G C 0.184 175.122 174.900 0.064 0.000 1.491 624 G CA -0.541 44.586 45.100 0.045 0.000 1.017 624 G HN 0.569 nan 8.290 nan 0.000 0.603 625 R N 0.588 121.124 120.500 0.060 0.000 2.582 625 R HA 0.504 4.843 4.340 -0.003 0.000 0.271 625 R C -0.408 175.964 176.300 0.119 0.000 1.078 625 R CA -0.849 55.302 56.100 0.086 0.000 1.127 625 R CB 0.115 30.450 30.300 0.059 0.000 1.038 625 R HN 0.358 nan 8.270 nan 0.000 0.500 626 F N 3.555 123.513 119.950 0.013 0.000 2.438 626 F HA 0.216 4.742 4.527 -0.002 0.000 0.360 626 F C -0.135 175.675 175.800 0.016 0.000 1.118 626 F CA -0.587 57.422 58.000 0.015 0.000 1.164 626 F CB 0.479 39.485 39.000 0.011 0.000 1.131 626 F HN 0.140 nan 8.300 nan 0.000 0.527 627 V N 6.077 125.671 119.914 -0.533 0.000 2.495 627 V HA 0.584 4.702 4.120 -0.003 0.000 0.298 627 V C -0.431 175.325 176.094 -0.564 0.000 1.031 627 V CA -0.938 61.107 62.300 -0.425 0.000 0.871 627 V CB 1.512 33.230 31.823 -0.176 0.000 0.988 627 V HN 0.656 nan 8.190 nan 0.000 0.432 628 I N 4.982 125.307 120.570 -0.409 0.000 2.321 628 I HA 0.572 4.740 4.170 -0.003 0.000 0.291 628 I C 0.104 176.173 176.117 -0.080 0.000 0.998 628 I CA -0.186 60.964 61.300 -0.251 0.000 1.227 628 I CB 1.456 39.342 38.000 -0.190 0.000 1.368 628 I HN 0.984 nan 8.210 nan 0.000 0.466 629 E N 5.501 125.698 120.200 -0.005 0.000 2.293 629 E HA 0.428 4.776 4.350 -0.003 0.000 0.270 629 E C -1.122 175.559 176.600 0.134 0.000 0.879 629 E CA -0.942 55.495 56.400 0.062 0.000 0.756 629 E CB 2.150 31.856 29.700 0.010 0.000 1.208 629 E HN 0.496 nan 8.360 nan 0.000 0.428 630 E N 3.063 123.348 120.200 0.141 0.000 2.354 630 E HA 0.123 4.472 4.350 -0.003 0.000 0.269 630 E C -0.218 176.325 176.600 -0.094 0.000 1.036 630 E CA -0.733 55.642 56.400 -0.041 0.000 0.876 630 E CB 0.725 30.379 29.700 -0.076 0.000 1.009 630 E HN 0.448 nan 8.360 nan 0.000 0.416 631 I N 6.604 127.065 120.570 -0.180 0.000 2.452 631 I HA 0.145 4.313 4.170 -0.003 0.000 0.287 631 I C -1.885 174.198 176.117 -0.056 0.000 1.079 631 I CA -2.200 59.045 61.300 -0.092 0.000 1.387 631 I CB 0.010 37.955 38.000 -0.092 0.000 1.404 631 I HN 0.387 nan 8.210 nan 0.000 0.522 632 P HA 0.427 nan 4.420 nan 0.000 0.282 632 P C 0.331 177.640 177.300 0.016 0.000 1.249 632 P CA 0.254 63.352 63.100 -0.004 0.000 0.806 632 P CB 1.432 33.132 31.700 -0.000 0.000 0.984 633 G N 2.360 111.165 108.800 0.007 0.000 2.525 633 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.248 633 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.248 633 G C -0.650 174.243 174.900 -0.010 0.000 1.238 633 G CA -0.480 44.617 45.100 -0.005 0.000 0.926 633 G HN 0.701 nan 8.290 nan 0.000 0.574 634 E N 0.729 120.895 120.200 -0.056 0.000 2.373 634 E HA 0.475 4.823 4.350 -0.003 0.000 0.267 634 E C -0.044 176.509 176.600 -0.077 0.000 1.032 634 E CA 0.244 56.551 56.400 -0.155 0.000 0.889 634 E CB 0.782 30.392 29.700 -0.150 0.000 0.984 634 E HN 0.674 nan 8.360 nan 0.000 0.425 635 F N -0.717 119.183 119.950 -0.084 0.000 2.523 635 F HA 0.727 5.252 4.527 -0.003 0.000 0.329 635 F C -0.001 175.786 175.800 -0.022 0.000 1.061 635 F CA -0.879 57.081 58.000 -0.066 0.000 0.967 635 F CB 1.424 40.362 39.000 -0.104 0.000 1.218 635 F HN 0.366 nan 8.300 nan 0.000 0.480 636 T N -1.979 112.775 114.554 0.334 0.000 2.696 636 T HA 0.255 4.603 4.350 -0.003 0.000 0.291 636 T C 0.539 175.539 174.700 0.500 0.000 1.095 636 T CA -0.659 61.676 62.100 0.391 0.000 1.026 636 T CB 1.618 70.586 68.868 0.167 0.000 1.390 636 T HN 0.830 nan 8.240 nan 0.000 0.513 637 Q N -0.018 119.979 119.800 0.328 0.000 2.112 637 Q HA -0.214 4.125 4.340 -0.003 0.000 0.206 637 Q C 0.953 176.864 176.000 -0.148 0.000 0.987 637 Q CA 2.253 57.983 55.803 -0.122 0.000 0.858 637 Q CB -0.326 28.186 28.738 -0.375 0.000 0.905 637 Q HN 0.635 nan 8.270 nan 0.000 0.420 638 D N 0.217 120.576 120.400 -0.069 0.000 2.371 638 D HA -0.091 4.547 4.640 -0.003 0.000 0.221 638 D C 0.769 177.048 176.300 -0.036 0.000 0.986 638 D CA 0.574 54.530 54.000 -0.074 0.000 0.899 638 D CB -0.082 40.678 40.800 -0.067 0.000 0.902 638 D HN 0.274 nan 8.370 nan 0.000 0.530 639 D N -0.077 120.332 120.400 0.016 0.000 2.317 639 D HA -0.010 4.628 4.640 -0.003 0.000 0.211 639 D C 0.589 176.874 176.300 -0.024 0.000 0.966 639 D CA 0.145 54.162 54.000 0.028 0.000 0.876 639 D CB 0.260 41.119 40.800 0.099 0.000 0.927 639 D HN 0.259 nan 8.370 nan 0.000 0.519 640 L N 1.636 122.784 121.223 -0.125 0.000 2.515 640 L HA 0.158 4.496 4.340 -0.003 0.000 0.281 640 L C 0.595 177.400 176.870 -0.108 0.000 1.131 640 L CA -0.576 54.074 54.840 -0.317 0.000 0.905 640 L CB 0.348 41.846 42.059 -0.935 0.000 1.246 640 L HN -0.147 nan 8.230 nan 0.000 0.463 641 A N 3.144 126.005 122.820 0.068 0.000 2.473 641 A HA 0.015 4.334 4.320 -0.003 0.000 0.282 641 A C 1.388 179.161 177.584 0.314 0.000 1.163 641 A CA -0.205 51.925 52.037 0.155 0.000 0.827 641 A CB -0.063 19.018 19.000 0.135 0.000 1.098 641 A HN 0.904 nan 8.150 nan 0.000 0.515 642 E N 2.001 122.359 120.200 0.264 0.000 2.187 642 E HA -0.242 4.107 4.350 -0.003 0.000 0.199 642 E C 0.710 177.427 176.600 0.194 0.000 1.004 642 E CA 1.712 58.290 56.400 0.296 0.000 0.813 642 E CB 0.160 29.962 29.700 0.171 0.000 0.736 642 E HN 0.876 nan 8.360 nan 0.000 0.468 643 D N -0.626 119.864 120.400 0.151 0.000 2.424 643 D HA 0.062 4.700 4.640 -0.003 0.000 0.220 643 D C -0.096 176.268 176.300 0.108 0.000 1.150 643 D CA -0.054 54.006 54.000 0.099 0.000 0.831 643 D CB 0.222 41.065 40.800 0.072 0.000 0.981 643 D HN -0.021 nan 8.370 nan 0.000 0.500 644 D N -0.610 119.887 120.400 0.160 0.000 2.837 644 D HA 0.364 5.002 4.640 -0.003 0.000 0.294 644 D C -0.656 175.771 176.300 0.212 0.000 1.158 644 D CA -0.650 53.449 54.000 0.165 0.000 1.073 644 D CB 2.173 43.064 40.800 0.151 0.000 1.419 644 D HN -0.220 nan 8.370 nan 0.000 0.584 645 V N 1.356 121.403 119.914 0.222 0.000 2.513 645 V HA 0.468 4.586 4.120 -0.003 0.000 0.299 645 V C -0.343 175.931 176.094 0.300 0.000 1.035 645 V CA -0.599 61.854 62.300 0.254 0.000 0.889 645 V CB 1.636 33.582 31.823 0.204 0.000 0.988 645 V HN 0.368 nan 8.190 nan 0.000 0.440 646 M N 5.307 125.149 119.600 0.403 0.000 2.311 646 M HA 0.525 5.004 4.480 -0.003 0.000 0.325 646 M C -0.866 175.622 176.300 0.313 0.000 1.061 646 M CA -0.486 55.017 55.300 0.339 0.000 0.957 646 M CB 1.654 34.461 32.600 0.345 0.000 1.646 646 M HN 0.397 nan 8.290 nan 0.000 0.434 647 L N 4.288 125.659 121.223 0.247 0.000 2.272 647 L HA 0.455 4.793 4.340 -0.003 0.000 0.289 647 L C -0.985 176.032 176.870 0.246 0.000 1.032 647 L CA -0.807 54.173 54.840 0.234 0.000 0.810 647 L CB 1.342 43.487 42.059 0.144 0.000 1.205 647 L HN 0.519 nan 8.230 nan 0.000 0.422 648 L N 4.492 125.889 121.223 0.289 0.000 2.318 648 L HA 0.341 4.680 4.340 -0.003 0.000 0.277 648 L C -0.485 176.511 176.870 0.211 0.000 1.008 648 L CA -0.276 54.691 54.840 0.210 0.000 0.846 648 L CB 1.219 43.491 42.059 0.355 0.000 1.220 648 L HN 0.396 nan 8.230 nan 0.000 0.423 649 D N 4.085 124.563 120.400 0.130 0.000 2.402 649 D HA 0.334 4.972 4.640 -0.003 0.000 0.235 649 D C 0.662 177.003 176.300 0.068 0.000 1.226 649 D CA 0.270 54.361 54.000 0.152 0.000 0.918 649 D CB 1.370 42.313 40.800 0.239 0.000 1.043 649 D HN 0.618 nan 8.370 nan 0.000 0.506 650 A N 5.435 128.265 122.820 0.017 0.000 2.370 650 A HA 0.152 4.470 4.320 -0.003 0.000 0.238 650 A C 1.441 179.089 177.584 0.107 0.000 1.289 650 A CA -0.098 51.803 52.037 -0.226 0.000 0.885 650 A CB -1.115 17.738 19.000 -0.245 0.000 0.961 650 A HN 0.903 nan 8.150 nan 0.000 0.499 651 W N 0.383 121.682 121.300 -0.001 0.000 0.513 651 W HA -0.503 4.155 4.660 -0.003 0.000 0.215 651 W C 1.244 177.785 176.519 0.037 0.000 0.928 651 W CA 2.518 59.885 57.345 0.037 0.000 0.473 651 W CB -1.398 28.097 29.460 0.059 0.000 1.889 651 W HN 0.615 nan 8.180 nan 0.000 0.736 652 E N 2.076 122.249 120.200 -0.045 0.000 2.418 652 E HA 0.011 4.359 4.350 -0.003 0.000 0.197 652 E C 0.856 177.395 176.600 -0.101 0.000 1.026 652 E CA 1.259 57.576 56.400 -0.139 0.000 0.862 652 E CB 0.122 29.884 29.700 0.103 0.000 0.799 652 E HN 0.324 nan 8.360 nan 0.000 0.518 653 Q N 0.090 119.854 119.800 -0.060 0.000 2.438 653 Q HA 0.432 4.771 4.340 -0.003 0.000 0.272 653 Q C -1.941 173.974 176.000 -0.141 0.000 0.994 653 Q CA -0.471 55.246 55.803 -0.143 0.000 0.887 653 Q CB 1.852 30.497 28.738 -0.155 0.000 1.432 653 Q HN 0.206 nan 8.270 nan 0.000 0.392 654 I N 3.330 123.771 120.570 -0.214 0.000 2.389 654 I HA 0.407 4.575 4.170 -0.003 0.000 0.288 654 I C -0.996 175.009 176.117 -0.186 0.000 0.999 654 I CA -0.584 60.662 61.300 -0.090 0.000 1.129 654 I CB 0.924 38.922 38.000 -0.004 0.000 1.288 654 I HN 0.470 nan 8.210 nan 0.000 0.444 655 F N 6.412 126.450 119.950 0.148 0.000 2.404 655 F HA 0.506 5.031 4.527 -0.002 0.000 0.339 655 F C 0.249 176.119 175.800 0.118 0.000 1.105 655 F CA -0.494 57.593 58.000 0.145 0.000 1.087 655 F CB 1.327 40.495 39.000 0.281 0.000 1.143 655 F HN 0.211 nan 8.300 nan 0.000 0.491 656 I N 2.978 123.689 120.570 0.236 0.000 2.359 656 I HA 0.124 4.292 4.170 -0.003 0.000 0.284 656 I C -1.202 175.015 176.117 0.165 0.000 1.018 656 I CA -0.470 60.941 61.300 0.184 0.000 1.173 656 I CB 0.791 38.850 38.000 0.097 0.000 1.326 656 I HN 0.627 nan 8.210 nan 0.000 0.462 657 W N 8.867 130.173 121.300 0.009 0.000 2.332 657 W HA 0.568 5.226 4.660 -0.003 0.000 0.306 657 W C -0.819 175.712 176.519 0.019 0.000 1.149 657 W CA -0.463 56.847 57.345 -0.058 0.000 1.271 657 W CB 0.683 30.123 29.460 -0.033 0.000 1.243 657 W HN 0.286 nan 8.180 nan 0.000 0.459 658 I N 7.464 127.753 120.570 -0.469 0.000 2.304 658 I HA 0.312 4.480 4.170 -0.003 0.000 0.291 658 I C 1.213 176.834 176.117 -0.826 0.000 1.018 658 I CA -0.610 60.434 61.300 -0.426 0.000 1.260 658 I CB 0.574 38.422 38.000 -0.254 0.000 1.390 658 I HN 0.574 nan 8.210 nan 0.000 0.475 659 G N 4.351 112.792 108.800 -0.599 0.000 2.527 659 G HA2 0.105 4.064 3.960 -0.003 0.000 0.248 659 G HA3 0.105 4.064 3.960 -0.003 0.000 0.248 659 G C 0.882 175.634 174.900 -0.245 0.000 1.231 659 G CA -0.612 44.199 45.100 -0.482 0.000 0.838 659 G HN 0.882 nan 8.290 nan 0.000 0.570 660 K N -0.411 119.891 120.400 -0.163 0.000 2.520 660 K HA -0.038 4.281 4.320 -0.003 0.000 0.197 660 K C 0.027 176.600 176.600 -0.045 0.000 1.043 660 K CA 1.543 57.777 56.287 -0.088 0.000 0.944 660 K CB 0.363 32.839 32.500 -0.041 0.000 0.770 660 K HN 0.307 nan 8.250 nan 0.000 0.480 661 D N 0.352 120.736 120.400 -0.026 0.000 2.620 661 D HA 0.176 4.815 4.640 -0.003 0.000 0.260 661 D C -0.549 175.759 176.300 0.013 0.000 1.367 661 D CA -0.161 53.840 54.000 0.001 0.000 0.805 661 D CB 0.969 41.782 40.800 0.021 0.000 1.096 661 D HN 0.330 nan 8.370 nan 0.000 0.488 662 A N 0.697 123.518 122.820 0.001 0.000 2.371 662 A HA 0.363 4.681 4.320 -0.003 0.000 0.257 662 A C 0.553 178.148 177.584 0.017 0.000 1.089 662 A CA -0.324 51.728 52.037 0.025 0.000 0.794 662 A CB 0.391 19.404 19.000 0.023 0.000 1.029 662 A HN -0.008 nan 8.150 nan 0.000 0.488 663 N N 0.784 119.506 118.700 0.037 0.000 2.381 663 N HA 0.065 4.803 4.740 -0.003 0.000 0.241 663 N C 0.956 176.467 175.510 0.002 0.000 1.279 663 N CA -0.150 52.914 53.050 0.023 0.000 0.896 663 N CB 0.510 39.022 38.487 0.042 0.000 1.118 663 N HN 0.676 nan 8.380 nan 0.000 0.438 664 E N 0.334 120.525 120.200 -0.015 0.000 2.152 664 E HA -0.116 4.233 4.350 -0.003 0.000 0.192 664 E C 1.770 178.336 176.600 -0.056 0.000 0.983 664 E CA 0.733 57.113 56.400 -0.034 0.000 0.818 664 E CB -0.169 29.510 29.700 -0.035 0.000 0.758 664 E HN 0.564 nan 8.360 nan 0.000 0.467 665 V N -0.886 118.995 119.914 -0.056 0.000 2.427 665 V HA -0.171 3.947 4.120 -0.003 0.000 0.248 665 V C 1.892 177.873 176.094 -0.189 0.000 1.051 665 V CA 1.603 63.835 62.300 -0.114 0.000 1.048 665 V CB -0.504 31.270 31.823 -0.081 0.000 0.666 665 V HN 0.056 nan 8.190 nan 0.000 0.456 666 E N 0.636 120.812 120.200 -0.041 0.000 2.085 666 E HA -0.237 4.112 4.350 -0.003 0.000 0.194 666 E C 2.285 178.896 176.600 0.018 0.000 0.994 666 E CA 1.978 58.436 56.400 0.096 0.000 0.801 666 E CB -0.203 29.621 29.700 0.208 0.000 0.743 666 E HN 0.680 nan 8.360 nan 0.000 0.453 667 K N 0.583 120.973 120.400 -0.016 0.000 2.002 667 K HA -0.162 4.156 4.320 -0.003 0.000 0.209 667 K C 2.109 178.663 176.600 -0.077 0.000 1.048 667 K CA 1.270 57.542 56.287 -0.025 0.000 0.930 667 K CB -0.054 32.424 32.500 -0.038 0.000 0.714 667 K HN -0.142 nan 8.250 nan 0.000 0.438 668 K N 0.775 121.098 120.400 -0.129 0.000 2.228 668 K HA -0.019 4.299 4.320 -0.003 0.000 0.202 668 K C 1.862 178.332 176.600 -0.217 0.000 1.051 668 K CA 0.898 57.101 56.287 -0.139 0.000 0.960 668 K CB 0.160 32.588 32.500 -0.119 0.000 0.743 668 K HN 0.092 nan 8.250 nan 0.000 0.458 669 E N -0.013 119.937 120.200 -0.417 0.000 2.152 669 E HA -0.080 4.268 4.350 -0.003 0.000 0.192 669 E C 1.894 178.232 176.600 -0.436 0.000 0.983 669 E CA 1.262 57.255 56.400 -0.680 0.000 0.818 669 E CB -0.108 28.642 29.700 -1.584 0.000 0.758 669 E HN 0.342 nan 8.360 nan 0.000 0.467 670 S N 1.361 116.944 115.700 -0.195 0.000 2.357 670 S HA -0.073 4.396 4.470 -0.003 0.000 0.221 670 S C 2.202 176.827 174.600 0.041 0.000 1.031 670 S CA 0.487 58.775 58.200 0.146 0.000 0.982 670 S CB -0.707 62.641 63.200 0.247 0.000 0.853 670 S HN 0.161 nan 8.310 nan 0.000 0.458 671 L N 1.334 122.550 121.223 -0.011 0.000 2.051 671 L HA -0.210 4.128 4.340 -0.003 0.000 0.214 671 L C 2.815 179.673 176.870 -0.019 0.000 1.076 671 L CA 1.927 56.757 54.840 -0.017 0.000 0.758 671 L CB -0.356 41.681 42.059 -0.036 0.000 0.890 671 L HN 0.357 nan 8.230 nan 0.000 0.433 672 K N -0.879 119.496 120.400 -0.042 0.000 2.097 672 K HA -0.151 4.167 4.320 -0.003 0.000 0.206 672 K C 1.940 178.544 176.600 0.005 0.000 1.049 672 K CA 1.767 58.035 56.287 -0.031 0.000 0.933 672 K CB 0.059 32.521 32.500 -0.062 0.000 0.717 672 K HN 0.297 nan 8.250 nan 0.000 0.442 673 S N 0.053 115.770 115.700 0.027 0.000 2.461 673 S HA 0.012 4.480 4.470 -0.003 0.000 0.228 673 S C 1.846 176.468 174.600 0.037 0.000 1.005 673 S CA 0.672 58.902 58.200 0.051 0.000 0.942 673 S CB 0.224 63.480 63.200 0.093 0.000 0.776 673 S HN 0.434 nan 8.310 nan 0.000 0.514 674 A N 2.170 125.003 122.820 0.023 0.000 1.929 674 A HA -0.001 4.317 4.320 -0.003 0.000 0.216 674 A C 2.062 179.688 177.584 0.069 0.000 1.176 674 A CA 1.049 53.103 52.037 0.030 0.000 0.628 674 A CB -0.278 18.730 19.000 0.013 0.000 0.816 674 A HN 0.350 nan 8.150 nan 0.000 0.444 675 K N -1.053 119.370 120.400 0.038 0.000 2.103 675 K HA 0.018 4.336 4.320 -0.003 0.000 0.204 675 K C 2.044 178.667 176.600 0.037 0.000 1.052 675 K CA 1.275 57.578 56.287 0.026 0.000 0.945 675 K CB -0.230 32.271 32.500 0.002 0.000 0.722 675 K HN 0.477 nan 8.250 nan 0.000 0.443 676 M N -0.433 119.198 119.600 0.052 0.000 2.117 676 M HA -0.224 4.255 4.480 -0.003 0.000 0.262 676 M C 2.083 178.434 176.300 0.084 0.000 1.065 676 M CA 1.628 56.962 55.300 0.057 0.000 1.114 676 M CB -0.282 32.356 32.600 0.063 0.000 1.361 676 M HN 0.133 nan 8.290 nan 0.000 0.408 677 Y N 0.661 120.945 120.300 -0.027 0.000 2.293 677 Y HA -0.174 4.375 4.550 -0.002 0.000 0.291 677 Y C 1.781 177.674 175.900 -0.012 0.000 1.137 677 Y CA 1.498 59.583 58.100 -0.024 0.000 1.202 677 Y CB -0.099 38.332 38.460 -0.048 0.000 0.990 677 Y HN 0.110 nan 8.280 nan 0.000 0.537 678 L N -0.467 120.776 121.223 0.033 0.000 2.044 678 L HA -0.146 4.192 4.340 -0.003 0.000 0.205 678 L C 2.454 179.272 176.870 -0.087 0.000 1.075 678 L CA 1.155 55.961 54.840 -0.057 0.000 0.747 678 L CB -0.481 41.566 42.059 -0.020 0.000 0.903 678 L HN 0.125 nan 8.230 nan 0.000 0.435 679 E N -0.087 120.084 120.200 -0.049 0.000 2.085 679 E HA -0.150 4.199 4.350 -0.003 0.000 0.194 679 E C 1.050 177.617 176.600 -0.055 0.000 0.994 679 E CA 1.591 57.964 56.400 -0.045 0.000 0.801 679 E CB -0.389 29.297 29.700 -0.024 0.000 0.743 679 E HN 0.452 nan 8.360 nan 0.000 0.453 680 T N -0.216 114.297 114.554 -0.067 0.000 3.262 680 T HA 0.509 4.857 4.350 -0.003 0.000 0.374 680 T C -0.819 173.811 174.700 -0.117 0.000 1.504 680 T CA -0.802 61.258 62.100 -0.067 0.000 1.158 680 T CB 0.547 69.391 68.868 -0.039 0.000 1.157 680 T HN -0.180 nan 8.240 nan 0.000 0.644 681 D N 2.253 122.590 120.400 -0.105 0.000 2.756 681 D HA 0.457 5.096 4.640 -0.003 0.000 0.226 681 D C -2.183 174.096 176.300 -0.035 0.000 1.186 681 D CA -2.031 51.902 54.000 -0.112 0.000 0.845 681 D CB 2.013 42.716 40.800 -0.161 0.000 1.610 681 D HN 0.021 nan 8.370 nan 0.000 0.465 682 P HA 0.080 nan 4.420 nan 0.000 0.278 682 P C -0.446 176.894 177.300 0.066 0.000 1.366 682 P CA 0.651 63.768 63.100 0.029 0.000 0.750 682 P CB 0.132 31.854 31.700 0.037 0.000 1.271 683 S N -3.995 111.746 115.700 0.068 0.000 3.324 683 S HA 0.423 4.891 4.470 -0.003 0.000 0.229 683 S C 0.910 175.505 174.600 -0.009 0.000 1.043 683 S CA 0.010 58.266 58.200 0.094 0.000 1.107 683 S CB 0.133 63.521 63.200 0.314 0.000 1.057 683 S HN 0.437 nan 8.310 nan 0.000 0.418 684 G N 3.442 112.207 108.800 -0.059 0.000 2.615 684 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.218 684 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.218 684 G C -0.491 174.327 174.900 -0.138 0.000 1.339 684 G CA -0.386 44.658 45.100 -0.095 0.000 0.884 684 G HN 0.704 nan 8.290 nan 0.000 0.559 685 R N 0.715 121.152 120.500 -0.105 0.000 4.045 685 R HA 0.111 4.449 4.340 -0.003 0.000 0.174 685 R C -0.393 175.842 176.300 -0.108 0.000 1.805 685 R CA 0.139 56.176 56.100 -0.105 0.000 1.368 685 R CB -0.408 29.849 30.300 -0.072 0.000 1.362 685 R HN 0.413 nan 8.270 nan 0.000 0.777 686 D N 4.357 124.666 120.400 -0.151 0.000 2.356 686 D HA -0.091 4.547 4.640 -0.003 0.000 0.272 686 D C 0.832 177.065 176.300 -0.112 0.000 1.337 686 D CA 0.482 54.400 54.000 -0.135 0.000 0.970 686 D CB 0.478 41.161 40.800 -0.196 0.000 1.092 686 D HN 0.590 nan 8.370 nan 0.000 0.516 687 K N 2.581 122.935 120.400 -0.076 0.000 3.104 687 K HA -0.347 3.972 4.320 -0.003 0.000 0.285 687 K C -0.007 176.554 176.600 -0.065 0.000 1.136 687 K CA 1.107 57.358 56.287 -0.060 0.000 0.842 687 K CB -1.526 30.943 32.500 -0.052 0.000 1.217 687 K HN 0.565 nan 8.250 nan 0.000 0.467 688 R N -0.009 120.444 120.500 -0.078 0.000 1.709 688 R HA -0.105 4.233 4.340 -0.003 0.000 0.388 688 R C -0.938 175.300 176.300 -0.102 0.000 1.255 688 R CA 1.241 57.291 56.100 -0.083 0.000 1.080 688 R CB -1.376 28.887 30.300 -0.062 0.000 3.200 688 R HN 0.411 nan 8.270 nan 0.000 0.488 689 T N 7.683 122.155 114.554 -0.137 0.000 2.888 689 T HA 0.238 4.586 4.350 -0.003 0.000 0.301 689 T C -1.989 172.636 174.700 -0.125 0.000 1.001 689 T CA -0.558 61.445 62.100 -0.163 0.000 1.147 689 T CB 0.628 69.352 68.868 -0.239 0.000 0.931 689 T HN 0.324 nan 8.240 nan 0.000 0.541 690 P HA 0.201 nan 4.420 nan 0.000 0.267 690 P C -0.489 176.725 177.300 -0.143 0.000 1.201 690 P CA -0.169 62.861 63.100 -0.117 0.000 0.775 690 P CB 0.433 32.063 31.700 -0.117 0.000 0.854 691 I N 1.507 122.001 120.570 -0.127 0.000 2.542 691 I HA 0.251 4.419 4.170 -0.003 0.000 0.278 691 I C -1.410 174.635 176.117 -0.120 0.000 1.069 691 I CA -0.882 60.343 61.300 -0.126 0.000 1.100 691 I CB 0.914 38.874 38.000 -0.067 0.000 1.204 691 I HN -0.103 nan 8.210 nan 0.000 0.470 692 V N 7.656 127.455 119.914 -0.191 0.000 2.407 692 V HA 0.426 4.544 4.120 -0.003 0.000 0.278 692 V C 0.382 176.475 176.094 -0.001 0.000 1.037 692 V CA -0.431 61.805 62.300 -0.107 0.000 0.900 692 V CB 1.510 33.250 31.823 -0.139 0.000 0.983 692 V HN 0.534 nan 8.190 nan 0.000 0.459 693 I N 5.344 125.919 120.570 0.009 0.000 2.331 693 I HA 0.413 4.581 4.170 -0.003 0.000 0.292 693 I C -0.629 175.490 176.117 0.004 0.000 0.998 693 I CA -0.245 61.061 61.300 0.010 0.000 1.267 693 I CB 1.456 39.442 38.000 -0.023 0.000 1.386 693 I HN 0.434 nan 8.210 nan 0.000 0.476 694 I N 7.417 127.973 120.570 -0.024 0.000 2.466 694 I HA 0.312 4.480 4.170 -0.003 0.000 0.289 694 I C -0.164 175.824 176.117 -0.215 0.000 1.026 694 I CA -0.625 60.628 61.300 -0.078 0.000 1.078 694 I CB 1.387 39.319 38.000 -0.114 0.000 1.249 694 I HN 0.316 nan 8.210 nan 0.000 0.429 695 K N 4.874 125.169 120.400 -0.176 0.000 2.144 695 K HA 0.271 4.589 4.320 -0.003 0.000 0.270 695 K C -0.217 176.241 176.600 -0.238 0.000 1.005 695 K CA -0.508 55.637 56.287 -0.236 0.000 0.932 695 K CB 0.995 33.409 32.500 -0.143 0.000 1.021 695 K HN 0.608 nan 8.250 nan 0.000 0.462 696 Q N 0.123 119.671 119.800 -0.420 0.000 2.300 696 Q HA 0.129 4.468 4.340 -0.003 0.000 0.280 696 Q C 0.541 176.584 176.000 0.071 0.000 1.033 696 Q CA 1.202 56.864 55.803 -0.236 0.000 0.903 696 Q CB 0.167 28.701 28.738 -0.341 0.000 1.195 696 Q HN 0.836 nan 8.270 nan 0.000 0.386 697 G N 3.459 112.394 108.800 0.225 0.000 2.162 697 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.260 697 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.260 697 G C 0.178 175.114 174.900 0.060 0.000 0.976 697 G CA 0.623 45.814 45.100 0.151 0.000 0.655 697 G HN 0.896 nan 8.290 nan 0.000 0.533 698 H N -0.107 119.038 119.070 0.125 0.000 2.916 698 H HA 0.347 4.902 4.556 -0.003 0.000 0.262 698 H C 0.349 175.744 175.328 0.112 0.000 1.178 698 H CA -0.223 55.877 56.048 0.087 0.000 1.090 698 H CB 0.570 30.345 29.762 0.022 0.000 1.657 698 H HN 0.449 nan 8.280 nan 0.000 0.601 699 E N 2.907 123.280 120.200 0.289 0.000 2.417 699 E HA 0.053 4.402 4.350 -0.003 0.000 0.261 699 E C -2.163 174.538 176.600 0.168 0.000 1.000 699 E CA -1.376 55.179 56.400 0.258 0.000 0.919 699 E CB 0.339 30.314 29.700 0.459 0.000 0.955 699 E HN 0.289 nan 8.360 nan 0.000 0.455 700 P HA 0.086 nan 4.420 nan 0.000 0.274 700 P C -2.218 175.118 177.300 0.060 0.000 1.231 700 P CA -1.624 61.551 63.100 0.126 0.000 0.790 700 P CB 0.735 32.551 31.700 0.193 0.000 0.951 701 P HA -0.154 nan 4.420 nan 0.000 0.218 701 P C 1.691 178.980 177.300 -0.019 0.000 1.148 701 P CA 1.759 64.840 63.100 -0.032 0.000 0.822 701 P CB -0.304 31.392 31.700 -0.005 0.000 0.784 702 T N -2.399 112.208 114.554 0.088 0.000 2.881 702 T HA -0.156 4.192 4.350 -0.003 0.000 0.270 702 T C 1.411 176.228 174.700 0.196 0.000 1.068 702 T CA 0.862 63.072 62.100 0.184 0.000 1.131 702 T CB -0.692 68.384 68.868 0.347 0.000 0.871 702 T HN -0.037 nan 8.240 nan 0.000 0.479 703 F N 0.756 120.578 119.950 -0.214 0.000 2.220 703 F HA 0.191 4.716 4.527 -0.003 0.000 0.290 703 F C 2.497 178.203 175.800 -0.158 0.000 1.080 703 F CA 1.168 58.842 58.000 -0.543 0.000 1.318 703 F CB -0.651 37.784 39.000 -0.943 0.000 1.063 703 F HN 0.008 nan 8.300 nan 0.000 0.498 704 T N 0.102 114.400 114.554 -0.426 0.000 2.803 704 T HA -0.106 4.243 4.350 -0.003 0.000 0.269 704 T C 2.064 176.538 174.700 -0.377 0.000 1.052 704 T CA 1.379 62.977 62.100 -0.837 0.000 1.136 704 T CB -0.995 67.232 68.868 -1.068 0.000 0.864 704 T HN 0.477 nan 8.240 nan 0.000 0.467 705 G N -0.347 108.289 108.800 -0.273 0.000 2.448 705 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.219 705 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.219 705 G C 0.982 175.719 174.900 -0.271 0.000 1.127 705 G CA 0.188 45.132 45.100 -0.259 0.000 0.766 705 G HN 0.615 nan 8.290 nan 0.000 0.552 706 W N -0.504 120.749 121.300 -0.079 0.000 3.077 706 W HA 0.429 5.088 4.660 -0.003 0.000 0.245 706 W C -0.146 176.184 176.519 -0.315 0.000 1.316 706 W CA -0.907 56.337 57.345 -0.168 0.000 1.537 706 W CB -0.104 29.229 29.460 -0.212 0.000 1.131 706 W HN -0.102 nan 8.180 nan 0.000 0.695 707 F N 0.390 120.381 119.950 0.067 0.000 2.508 707 F HA 0.355 4.880 4.527 -0.003 0.000 0.325 707 F C -0.022 175.840 175.800 0.103 0.000 1.090 707 F CA -1.593 56.482 58.000 0.124 0.000 0.945 707 F CB 0.890 40.066 39.000 0.293 0.000 1.156 707 F HN -0.472 nan 8.300 nan 0.000 0.463 708 L N 3.521 124.882 121.223 0.231 0.000 2.313 708 L HA 0.650 4.988 4.340 -0.003 0.000 0.282 708 L C 0.459 177.446 176.870 0.196 0.000 1.092 708 L CA 0.516 55.443 54.840 0.144 0.000 0.831 708 L CB -0.197 41.890 42.059 0.046 0.000 1.159 708 L HN 0.837 nan 8.230 nan 0.000 0.442 709 G N 3.669 112.583 108.800 0.190 0.000 2.697 709 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.240 709 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.240 709 G C -0.942 174.181 174.900 0.371 0.000 1.346 709 G CA 0.111 45.342 45.100 0.218 0.000 0.887 709 G HN 1.360 nan 8.290 nan 0.000 0.569 710 W N 0.560 121.893 121.300 0.056 0.000 4.390 710 W HA 0.236 4.894 4.660 -0.002 0.000 0.260 710 W C -1.270 175.261 176.519 0.020 0.000 1.294 710 W CA -0.656 56.703 57.345 0.023 0.000 1.496 710 W CB 0.355 29.832 29.460 0.027 0.000 0.929 710 W HN 0.626 nan 8.180 nan 0.000 0.416 711 D N 3.780 124.030 120.400 -0.250 0.000 2.356 711 D HA 0.056 4.694 4.640 -0.003 0.000 0.272 711 D C 0.754 176.890 176.300 -0.274 0.000 1.337 711 D CA 1.235 55.113 54.000 -0.204 0.000 0.970 711 D CB 1.258 41.926 40.800 -0.219 0.000 1.092 711 D HN 0.128 nan 8.370 nan 0.000 0.516 712 S N 0.000 115.725 115.700 0.041 0.000 2.498 712 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 712 S CA 0.000 58.362 58.200 0.269 0.000 1.107 712 S CB 0.000 63.354 63.200 0.257 0.000 0.593 712 S HN 0.000 nan 8.310 nan 0.000 0.517