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 2h0q_1_B DATA FIRST_RESID 373 DATA SEQUENCE RCLFVCRHGE RMDVVFGKYW LSQCFDAKGR YIRTNLNMPH SLPQRSGGFR DATA SEQUENCE DYEKDAPITV FGCMQARLVG EALLESNTVI DHVYCSPSLR CVQTAHNILK DATA SEQUENCE GLQQDNHLKI RVEPGLFEWT KWVAGSTLPA WIPPSELAAA NLSVDTTYRP DATA SEQUENCE HIPVSKLAIS ESYDTYINRS FQVTKEIISE CKSKGNNILI VAHASSLEAC DATA SEQUENCE TCQLQGLSPQ NSKDFVQMVR KIPYLGFCSC EELGETGIWQ LTDPPILPLT DATA SEQUENCE HGPTGG 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 373 R HA 0.000 nan 4.340 nan 0.000 0.208 373 R C 0.000 176.278 176.300 -0.037 0.000 0.893 373 R CA 0.000 56.056 56.100 -0.072 0.000 0.921 373 R CB 0.000 30.268 30.300 -0.053 0.000 0.687 374 C N 2.026 121.338 119.300 0.021 0.000 2.456 374 C HA 0.730 5.188 4.460 -0.004 0.000 0.325 374 C C -0.846 173.994 174.990 -0.249 0.000 1.217 374 C CA -0.770 58.174 59.018 -0.122 0.000 1.687 374 C CB 1.048 28.522 27.740 -0.444 0.000 2.270 374 C HN 0.347 nan 8.230 nan 0.000 0.499 375 L N 5.841 126.917 121.223 -0.245 0.000 2.313 375 L HA 0.746 5.083 4.340 -0.004 0.000 0.283 375 L C -1.355 175.218 176.870 -0.495 0.000 1.013 375 L CA 0.057 54.663 54.840 -0.390 0.000 0.816 375 L CB 0.793 42.591 42.059 -0.435 0.000 1.236 375 L HN 0.575 nan 8.230 nan 0.000 0.419 376 F N 4.902 124.803 119.950 -0.082 0.000 2.444 376 F HA 0.686 5.212 4.527 -0.001 0.000 0.342 376 F C -0.106 175.480 175.800 -0.356 0.000 1.121 376 F CA -0.912 56.910 58.000 -0.297 0.000 0.997 376 F CB 1.902 40.762 39.000 -0.234 0.000 1.130 376 F HN 0.121 nan 8.300 nan 0.000 0.454 377 V N 2.752 122.497 119.914 -0.281 0.000 2.588 377 V HA 0.653 4.770 4.120 -0.004 0.000 0.304 377 V C -0.528 175.405 176.094 -0.269 0.000 1.042 377 V CA -0.880 61.300 62.300 -0.201 0.000 0.877 377 V CB 1.796 33.545 31.823 -0.124 0.000 0.996 377 V HN 1.044 nan 8.190 nan 0.000 0.425 378 C N 3.561 122.779 119.300 -0.137 0.000 2.994 378 C HA 0.838 5.296 4.460 -0.004 0.000 0.305 378 C C -0.369 174.623 174.990 0.004 0.000 1.251 378 C CA -1.075 57.919 59.018 -0.039 0.000 1.478 378 C CB 1.776 29.582 27.740 0.111 0.000 1.922 378 C HN 1.033 nan 8.230 nan 0.000 0.472 379 R N 0.999 121.494 120.500 -0.008 0.000 2.531 379 R HA 0.470 4.808 4.340 -0.004 0.000 0.273 379 R C 0.490 176.750 176.300 -0.067 0.000 1.070 379 R CA -0.086 55.952 56.100 -0.104 0.000 1.112 379 R CB 0.610 30.796 30.300 -0.190 0.000 1.049 379 R HN 1.047 nan 8.270 nan 0.000 0.508 380 H N 0.515 119.635 119.070 0.082 0.000 2.767 380 H HA 0.288 4.842 4.556 -0.004 0.000 0.380 380 H C 0.524 175.985 175.328 0.222 0.000 1.409 380 H CA -0.079 56.037 56.048 0.114 0.000 1.463 380 H CB 0.123 29.929 29.762 0.074 0.000 1.514 380 H HN 0.699 nan 8.280 nan 0.000 0.619 381 G N -1.151 107.867 108.800 0.364 0.000 2.531 381 G HA2 0.182 4.139 3.960 -0.004 0.000 0.281 381 G HA3 0.182 4.139 3.960 -0.004 0.000 0.281 381 G C -0.668 174.260 174.900 0.047 0.000 1.382 381 G CA -0.746 44.489 45.100 0.226 0.000 1.045 381 G HN 0.894 nan 8.290 nan 0.000 0.533 382 E N -0.379 119.590 120.200 -0.385 0.000 2.452 382 E HA 0.087 4.434 4.350 -0.004 0.000 0.261 382 E C 0.026 176.434 176.600 -0.319 0.000 0.987 382 E CA 0.168 56.094 56.400 -0.790 0.000 0.926 382 E CB 0.394 29.832 29.700 -0.438 0.000 0.934 382 E HN 0.245 nan 8.360 nan 0.000 0.452 383 R N 4.278 124.620 120.500 -0.263 0.000 2.368 383 R HA 0.188 4.526 4.340 -0.004 0.000 0.302 383 R C 1.310 177.493 176.300 -0.194 0.000 1.002 383 R CA -0.682 55.334 56.100 -0.140 0.000 0.929 383 R CB 0.806 31.084 30.300 -0.037 0.000 1.073 383 R HN 0.666 nan 8.270 nan 0.000 0.464 384 M N 1.824 121.258 119.600 -0.277 0.000 2.149 384 M HA -0.162 4.315 4.480 -0.004 0.000 0.261 384 M C 1.089 177.109 176.300 -0.468 0.000 1.064 384 M CA 1.759 56.843 55.300 -0.360 0.000 1.102 384 M CB -0.604 31.528 32.600 -0.779 0.000 1.369 384 M HN 0.643 nan 8.290 nan 0.000 0.408 385 D N -0.564 119.472 120.400 -0.606 0.000 2.363 385 D HA -0.022 4.616 4.640 -0.004 0.000 0.226 385 D C 1.656 177.919 176.300 -0.062 0.000 1.020 385 D CA 0.460 54.250 54.000 -0.349 0.000 0.892 385 D CB -0.432 40.305 40.800 -0.106 0.000 0.900 385 D HN 0.199 nan 8.370 nan 0.000 0.531 386 V N -0.019 119.844 119.914 -0.085 0.000 2.627 386 V HA -0.083 4.035 4.120 -0.004 0.000 0.239 386 V C 2.679 178.710 176.094 -0.105 0.000 1.077 386 V CA 0.427 62.704 62.300 -0.038 0.000 1.103 386 V CB 0.084 31.925 31.823 0.030 0.000 0.802 386 V HN 0.052 nan 8.190 nan 0.000 0.482 387 V N -0.111 119.663 119.914 -0.232 0.000 2.332 387 V HA -0.223 3.895 4.120 -0.004 0.000 0.248 387 V C 1.922 177.649 176.094 -0.611 0.000 1.055 387 V CA 2.242 64.244 62.300 -0.498 0.000 1.038 387 V CB -0.669 30.694 31.823 -0.766 0.000 0.651 387 V HN 0.541 nan 8.190 nan 0.000 0.450 388 F N -0.040 119.924 119.950 0.024 0.000 2.653 388 F HA 0.589 5.113 4.527 -0.005 0.000 0.304 388 F C 1.284 177.187 175.800 0.172 0.000 1.092 388 F CA 0.274 58.340 58.000 0.111 0.000 1.279 388 F CB -0.189 38.910 39.000 0.164 0.000 1.044 388 F HN 0.272 nan 8.300 nan 0.000 0.564 389 G N 0.645 109.566 108.800 0.201 0.000 2.757 389 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.638 389 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.638 389 G C 0.620 175.618 174.900 0.164 0.000 1.344 389 G CA -0.167 45.029 45.100 0.160 0.000 0.855 389 G HN 0.212 nan 8.290 nan 0.000 0.537 390 K N -0.950 119.391 120.400 -0.099 0.000 2.147 390 K HA -0.050 4.267 4.320 -0.004 0.000 0.205 390 K C 1.235 177.528 176.600 -0.511 0.000 1.049 390 K CA 1.961 58.018 56.287 -0.383 0.000 0.936 390 K CB -0.197 31.816 32.500 -0.812 0.000 0.722 390 K HN 0.517 nan 8.250 nan 0.000 0.446 391 Y N 0.520 120.960 120.300 0.233 0.000 2.801 391 Y HA 0.034 4.582 4.550 -0.004 0.000 0.340 391 Y C 1.172 177.172 175.900 0.168 0.000 1.088 391 Y CA -0.955 57.228 58.100 0.139 0.000 1.444 391 Y CB -0.850 37.668 38.460 0.097 0.000 1.251 391 Y HN 0.241 nan 8.280 nan 0.000 0.522 392 W N -0.209 121.195 121.300 0.174 0.000 2.363 392 W HA -0.183 4.475 4.660 -0.003 0.000 0.296 392 W C 0.653 177.288 176.519 0.194 0.000 1.212 392 W CA 0.782 58.246 57.345 0.198 0.000 1.260 392 W CB -1.122 28.473 29.460 0.226 0.000 1.131 392 W HN 0.246 nan 8.180 nan 0.000 0.530 393 L N 1.594 122.451 121.223 -0.609 0.000 2.187 393 L HA -0.219 4.119 4.340 -0.004 0.000 0.213 393 L C 2.906 179.778 176.870 0.002 0.000 1.100 393 L CA 1.689 56.281 54.840 -0.415 0.000 0.765 393 L CB -0.881 40.914 42.059 -0.440 0.000 0.904 393 L HN -0.016 nan 8.230 nan 0.000 0.437 394 S N -0.785 114.939 115.700 0.039 0.000 2.447 394 S HA -0.146 4.321 4.470 -0.004 0.000 0.233 394 S C 1.610 176.235 174.600 0.042 0.000 1.006 394 S CA 1.035 59.279 58.200 0.074 0.000 0.957 394 S CB -0.017 63.248 63.200 0.108 0.000 0.773 394 S HN 0.509 nan 8.310 nan 0.000 0.507 395 Q N -0.796 119.028 119.800 0.041 0.000 2.220 395 Q HA 0.189 4.527 4.340 -0.004 0.000 0.205 395 Q C 1.120 177.030 176.000 -0.150 0.000 0.865 395 Q CA 0.131 55.916 55.803 -0.030 0.000 0.960 395 Q CB 0.509 29.248 28.738 0.002 0.000 1.097 395 Q HN 0.794 nan 8.270 nan 0.000 0.493 396 C N -3.518 115.683 119.300 -0.166 0.000 4.150 396 C HA 0.458 4.916 4.460 -0.004 0.000 0.330 396 C C -0.359 174.235 174.990 -0.660 0.000 1.905 396 C CA -0.772 57.984 59.018 -0.437 0.000 1.724 396 C CB -0.475 27.039 27.740 -0.377 0.000 3.096 396 C HN 0.060 nan 8.230 nan 0.000 0.601 397 F N 3.587 123.392 119.950 -0.242 0.000 2.507 397 F HA 0.565 5.090 4.527 -0.003 0.000 0.328 397 F C 0.247 175.914 175.800 -0.223 0.000 1.136 397 F CA -0.400 57.399 58.000 -0.334 0.000 0.930 397 F CB 1.266 39.881 39.000 -0.643 0.000 1.166 397 F HN 0.196 nan 8.300 nan 0.000 0.436 398 D N 1.962 122.341 120.400 -0.035 0.000 2.478 398 D HA 0.317 4.955 4.640 -0.004 0.000 0.269 398 D C 1.200 177.521 176.300 0.036 0.000 1.232 398 D CA -0.332 53.659 54.000 -0.014 0.000 1.059 398 D CB 0.429 41.202 40.800 -0.045 0.000 1.104 398 D HN 0.478 nan 8.370 nan 0.000 0.566 399 A N -0.458 122.383 122.820 0.035 0.000 2.024 399 A HA -0.180 4.137 4.320 -0.004 0.000 0.220 399 A C 1.795 179.422 177.584 0.071 0.000 1.164 399 A CA 1.259 53.329 52.037 0.055 0.000 0.643 399 A CB -0.616 18.404 19.000 0.034 0.000 0.806 399 A HN 0.555 nan 8.150 nan 0.000 0.451 400 K N -1.580 118.855 120.400 0.057 0.000 2.404 400 K HA 0.225 4.543 4.320 -0.004 0.000 0.194 400 K C 1.005 177.666 176.600 0.101 0.000 1.023 400 K CA 0.480 56.809 56.287 0.069 0.000 1.094 400 K CB 0.073 32.600 32.500 0.045 0.000 0.841 400 K HN 0.641 nan 8.250 nan 0.000 0.523 401 G N 2.444 111.299 108.800 0.092 0.000 2.143 401 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.249 401 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.249 401 G C -0.204 174.728 174.900 0.054 0.000 0.981 401 G CA -0.157 44.956 45.100 0.023 0.000 0.665 401 G HN 0.276 nan 8.290 nan 0.000 0.528 402 R N -0.558 119.974 120.500 0.054 0.000 2.491 402 R HA 0.337 4.674 4.340 -0.004 0.000 0.283 402 R C 0.021 176.263 176.300 -0.098 0.000 1.072 402 R CA -0.571 55.546 56.100 0.029 0.000 1.048 402 R CB 0.540 30.833 30.300 -0.013 0.000 0.983 402 R HN 0.277 nan 8.270 nan 0.000 0.450 403 Y N 4.258 124.361 120.300 -0.328 0.000 2.480 403 Y HA 0.243 4.790 4.550 -0.005 0.000 0.341 403 Y C -0.473 175.174 175.900 -0.421 0.000 1.031 403 Y CA -0.172 57.495 58.100 -0.721 0.000 1.295 403 Y CB 0.311 38.390 38.460 -0.634 0.000 1.162 403 Y HN 0.434 nan 8.280 nan 0.000 0.523 404 I N 8.144 128.153 120.570 -0.934 0.000 2.503 404 I HA 0.317 4.485 4.170 -0.004 0.000 0.282 404 I C -0.726 174.912 176.117 -0.798 0.000 1.059 404 I CA -0.912 59.995 61.300 -0.655 0.000 1.081 404 I CB 1.249 39.035 38.000 -0.358 0.000 1.210 404 I HN 0.561 nan 8.210 nan 0.000 0.450 405 R N 2.785 122.799 120.500 -0.810 0.000 2.641 405 R HA 0.411 4.749 4.340 -0.004 0.000 0.269 405 R C 0.297 176.358 176.300 -0.399 0.000 1.074 405 R CA -0.207 55.500 56.100 -0.655 0.000 1.133 405 R CB 0.351 30.371 30.300 -0.467 0.000 1.029 405 R HN 0.641 nan 8.270 nan 0.000 0.488 406 T N -2.582 111.762 114.554 -0.351 0.000 3.091 406 T HA 0.194 4.541 4.350 -0.004 0.000 0.277 406 T C 0.107 174.697 174.700 -0.183 0.000 0.996 406 T CA -0.549 61.409 62.100 -0.237 0.000 0.897 406 T CB -0.081 68.660 68.868 -0.210 0.000 1.109 406 T HN 0.652 nan 8.240 nan 0.000 0.534 407 N N 0.438 119.014 118.700 -0.206 0.000 2.405 407 N HA 0.313 5.050 4.740 -0.004 0.000 0.274 407 N C 0.066 175.546 175.510 -0.051 0.000 1.170 407 N CA -0.466 52.535 53.050 -0.082 0.000 0.848 407 N CB 2.016 40.485 38.487 -0.030 0.000 1.629 407 N HN 0.029 nan 8.380 nan 0.000 0.481 408 L N 1.461 122.701 121.223 0.029 0.000 2.465 408 L HA 0.010 4.348 4.340 -0.004 0.000 0.224 408 L C 1.514 178.451 176.870 0.111 0.000 1.145 408 L CA 0.599 55.459 54.840 0.033 0.000 0.834 408 L CB -0.281 41.819 42.059 0.069 0.000 0.944 408 L HN 0.479 nan 8.230 nan 0.000 0.451 409 N N 0.136 118.967 118.700 0.217 0.000 2.398 409 N HA 0.056 4.793 4.740 -0.004 0.000 0.188 409 N C 0.305 175.956 175.510 0.236 0.000 1.122 409 N CA 0.228 53.468 53.050 0.317 0.000 0.866 409 N CB 0.209 38.944 38.487 0.413 0.000 0.970 409 N HN 0.182 nan 8.380 nan 0.000 0.462 410 M N 0.883 120.534 119.600 0.085 0.000 2.318 410 M HA 0.389 4.866 4.480 -0.004 0.000 0.347 410 M C -2.181 174.128 176.300 0.016 0.000 1.175 410 M CA -1.969 53.348 55.300 0.028 0.000 1.075 410 M CB 1.177 33.718 32.600 -0.099 0.000 1.614 410 M HN -0.190 nan 8.290 nan 0.000 0.456 411 P HA 0.044 nan 4.420 nan 0.000 0.269 411 P C -0.254 177.105 177.300 0.098 0.000 1.215 411 P CA 0.148 63.286 63.100 0.062 0.000 0.780 411 P CB 0.372 32.086 31.700 0.022 0.000 0.898 412 H N -0.812 118.305 119.070 0.079 0.000 2.456 412 H HA -0.020 4.533 4.556 -0.005 0.000 0.296 412 H C 0.824 176.250 175.328 0.163 0.000 1.079 412 H CA 1.695 57.803 56.048 0.100 0.000 1.322 412 H CB 0.106 29.892 29.762 0.041 0.000 1.388 412 H HN 0.465 nan 8.280 nan 0.000 0.538 413 S N -0.985 114.795 115.700 0.133 0.000 2.588 413 S HA 0.525 4.993 4.470 -0.004 0.000 0.269 413 S C -1.369 173.032 174.600 -0.332 0.000 1.157 413 S CA -1.196 56.949 58.200 -0.092 0.000 0.824 413 S CB 1.733 64.942 63.200 0.015 0.000 1.126 413 S HN 0.075 nan 8.310 nan 0.000 0.464 414 L N 1.592 122.506 121.223 -0.516 0.000 2.362 414 L HA 0.620 4.957 4.340 -0.004 0.000 0.271 414 L C -2.281 174.587 176.870 -0.004 0.000 1.002 414 L CA -2.309 52.352 54.840 -0.299 0.000 0.818 414 L CB 1.876 43.620 42.059 -0.525 0.000 1.298 414 L HN 0.578 nan 8.230 nan 0.000 0.420 415 P HA 0.015 nan 4.420 nan 0.000 0.266 415 P C -0.934 176.507 177.300 0.235 0.000 1.195 415 P CA -0.371 62.823 63.100 0.157 0.000 0.768 415 P CB 0.438 32.225 31.700 0.145 0.000 0.838 416 Q N 2.486 122.382 119.800 0.159 0.000 2.289 416 Q HA 0.139 4.476 4.340 -0.004 0.000 0.273 416 Q C 0.359 176.421 176.000 0.103 0.000 1.029 416 Q CA 0.621 56.520 55.803 0.159 0.000 0.896 416 Q CB 0.445 29.249 28.738 0.110 0.000 1.182 416 Q HN 0.372 nan 8.270 nan 0.000 0.385 417 R N 0.896 121.439 120.500 0.072 0.000 2.540 417 R HA 0.318 4.656 4.340 -0.004 0.000 0.287 417 R C 1.162 177.447 176.300 -0.025 0.000 0.980 417 R CA -0.483 55.596 56.100 -0.035 0.000 0.966 417 R CB 0.970 31.154 30.300 -0.194 0.000 1.106 417 R HN 0.537 nan 8.270 nan 0.000 0.480 418 S N 0.972 116.651 115.700 -0.034 0.000 2.423 418 S HA -0.088 4.379 4.470 -0.004 0.000 0.231 418 S C 1.606 176.180 174.600 -0.043 0.000 1.014 418 S CA 1.449 59.633 58.200 -0.026 0.000 0.965 418 S CB 0.021 63.209 63.200 -0.020 0.000 0.785 418 S HN 0.892 nan 8.310 nan 0.000 0.495 419 G N 0.334 109.090 108.800 -0.074 0.000 2.985 419 G HA2 0.471 4.429 3.960 -0.004 0.000 0.209 419 G HA3 0.471 4.429 3.960 -0.004 0.000 0.209 419 G C 0.604 175.434 174.900 -0.117 0.000 1.165 419 G CA 0.214 45.256 45.100 -0.096 0.000 0.776 419 G HN 0.795 nan 8.290 nan 0.000 0.541 420 G N -0.650 108.099 108.800 -0.084 0.000 2.712 420 G HA2 -0.041 3.917 3.960 -0.004 0.000 0.683 420 G HA3 -0.041 3.917 3.960 -0.004 0.000 0.683 420 G C 0.409 175.240 174.900 -0.116 0.000 1.320 420 G CA -0.071 44.983 45.100 -0.077 0.000 0.847 420 G HN 0.893 nan 8.290 nan 0.000 0.553 421 F N -0.160 119.720 119.950 -0.115 0.000 2.365 421 F HA 0.154 4.679 4.527 -0.004 0.000 0.300 421 F C 2.344 178.037 175.800 -0.178 0.000 1.090 421 F CA 1.407 59.329 58.000 -0.129 0.000 1.408 421 F CB -0.202 38.489 39.000 -0.515 0.000 1.060 421 F HN 0.423 nan 8.300 nan 0.000 0.534 422 R N 0.678 120.577 120.500 -1.001 0.000 2.241 422 R HA -0.136 4.202 4.340 -0.004 0.000 0.224 422 R C 1.248 177.366 176.300 -0.304 0.000 1.101 422 R CA 1.234 56.916 56.100 -0.698 0.000 0.995 422 R CB -0.580 29.328 30.300 -0.653 0.000 0.870 422 R HN 0.326 nan 8.270 nan 0.000 0.463 423 D N -0.535 119.709 120.400 -0.261 0.000 2.264 423 D HA -0.154 4.484 4.640 -0.004 0.000 0.208 423 D C 1.140 177.365 176.300 -0.126 0.000 0.966 423 D CA 1.047 54.924 54.000 -0.206 0.000 0.864 423 D CB -0.127 40.526 40.800 -0.244 0.000 0.933 423 D HN 0.244 nan 8.370 nan 0.000 0.499 424 Y N 1.093 121.425 120.300 0.052 0.000 2.384 424 Y HA -0.124 4.424 4.550 -0.004 0.000 0.289 424 Y C 2.316 178.411 175.900 0.325 0.000 1.152 424 Y CA 0.855 59.109 58.100 0.257 0.000 1.258 424 Y CB -0.212 38.496 38.460 0.413 0.000 0.979 424 Y HN 0.076 nan 8.280 nan 0.000 0.549 425 E N 0.431 120.776 120.200 0.241 0.000 2.110 425 E HA -0.183 4.165 4.350 -0.004 0.000 0.193 425 E C 1.338 178.077 176.600 0.233 0.000 0.988 425 E CA 1.182 57.701 56.400 0.199 0.000 0.804 425 E CB 0.028 29.736 29.700 0.012 0.000 0.745 425 E HN 0.365 nan 8.360 nan 0.000 0.458 426 K N -0.378 120.107 120.400 0.142 0.000 2.372 426 K HA 0.040 4.357 4.320 -0.004 0.000 0.200 426 K C -0.411 176.290 176.600 0.168 0.000 1.022 426 K CA 0.162 56.520 56.287 0.118 0.000 1.125 426 K CB 0.640 33.143 32.500 0.005 0.000 0.855 426 K HN -0.062 nan 8.250 nan 0.000 0.524 427 D N 0.809 121.351 120.400 0.237 0.000 2.978 427 D HA 0.169 4.807 4.640 -0.004 0.000 0.268 427 D C -1.161 175.356 176.300 0.362 0.000 1.252 427 D CA -0.236 53.926 54.000 0.270 0.000 0.771 427 D CB 0.425 41.339 40.800 0.189 0.000 1.361 427 D HN 0.116 nan 8.370 nan 0.000 0.558 428 A N 1.926 124.955 122.820 0.348 0.000 2.351 428 A HA 0.686 5.003 4.320 -0.004 0.000 0.257 428 A C -2.272 175.401 177.584 0.149 0.000 1.087 428 A CA -0.947 51.279 52.037 0.315 0.000 0.798 428 A CB 0.273 19.277 19.000 0.007 0.000 1.033 428 A HN 0.317 nan 8.150 nan 0.000 0.488 429 P HA 0.349 nan 4.420 nan 0.000 0.276 429 P C -0.112 177.149 177.300 -0.064 0.000 1.261 429 P CA -0.324 62.803 63.100 0.046 0.000 0.800 429 P CB 0.368 32.083 31.700 0.025 0.000 1.066 430 I N -1.917 118.643 120.570 -0.015 0.000 2.882 430 I HA 0.302 4.470 4.170 -0.004 0.000 0.286 430 I C 0.760 176.862 176.117 -0.025 0.000 1.139 430 I CA -0.549 60.735 61.300 -0.026 0.000 1.379 430 I CB 0.050 38.064 38.000 0.023 0.000 1.410 430 I HN 0.299 nan 8.210 nan 0.000 0.594 431 T N 1.262 115.807 114.554 -0.014 0.000 2.788 431 T HA 0.241 4.589 4.350 -0.004 0.000 0.280 431 T C 1.217 175.951 174.700 0.056 0.000 0.984 431 T CA -0.665 61.465 62.100 0.051 0.000 0.972 431 T CB 1.435 70.358 68.868 0.092 0.000 1.039 431 T HN 0.468 nan 8.240 nan 0.000 0.530 432 V N -0.007 119.952 119.914 0.076 0.000 2.287 432 V HA -0.129 3.989 4.120 -0.004 0.000 0.248 432 V C 2.337 178.356 176.094 -0.124 0.000 1.053 432 V CA 1.903 64.189 62.300 -0.023 0.000 1.027 432 V CB -1.135 30.659 31.823 -0.050 0.000 0.646 432 V HN 0.828 nan 8.190 nan 0.000 0.447 433 F N 1.134 121.069 119.950 -0.026 0.000 2.293 433 F HA 0.007 4.530 4.527 -0.006 0.000 0.300 433 F C 2.336 178.105 175.800 -0.051 0.000 1.086 433 F CA 1.311 59.273 58.000 -0.063 0.000 1.375 433 F CB -1.031 37.905 39.000 -0.107 0.000 1.045 433 F HN 0.199 nan 8.300 nan 0.000 0.516 434 G N -0.971 107.883 108.800 0.089 0.000 2.418 434 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.217 434 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.217 434 G C 1.737 176.662 174.900 0.042 0.000 1.158 434 G CA 1.133 46.256 45.100 0.039 0.000 0.771 434 G HN 0.410 nan 8.290 nan 0.000 0.545 435 C N 0.216 119.526 119.300 0.016 0.000 2.413 435 C HA -0.049 4.408 4.460 -0.004 0.000 0.276 435 C C 2.793 177.771 174.990 -0.021 0.000 1.248 435 C CA 1.290 60.311 59.018 0.005 0.000 1.742 435 C CB -0.857 26.877 27.740 -0.010 0.000 2.017 435 C HN 0.587 nan 8.230 nan 0.000 0.481 436 M N 0.476 120.033 119.600 -0.070 0.000 2.086 436 M HA -0.245 4.232 4.480 -0.004 0.000 0.261 436 M C 2.407 178.702 176.300 -0.008 0.000 1.067 436 M CA 1.780 57.030 55.300 -0.083 0.000 1.116 436 M CB -0.418 32.071 32.600 -0.186 0.000 1.348 436 M HN 0.433 nan 8.290 nan 0.000 0.407 437 Q N 0.139 119.967 119.800 0.046 0.000 2.062 437 Q HA -0.232 4.106 4.340 -0.004 0.000 0.209 437 Q C 2.158 178.197 176.000 0.066 0.000 0.996 437 Q CA 2.206 58.065 55.803 0.094 0.000 0.859 437 Q CB -0.496 28.335 28.738 0.155 0.000 0.920 437 Q HN 0.740 nan 8.270 nan 0.000 0.415 438 A N 1.211 124.068 122.820 0.061 0.000 1.877 438 A HA -0.234 4.083 4.320 -0.004 0.000 0.216 438 A C 2.050 179.644 177.584 0.016 0.000 1.186 438 A CA 1.654 53.724 52.037 0.055 0.000 0.620 438 A CB -0.640 18.400 19.000 0.066 0.000 0.822 438 A HN 0.309 nan 8.150 nan 0.000 0.443 439 R N -0.261 120.236 120.500 -0.006 0.000 2.091 439 R HA -0.100 4.237 4.340 -0.004 0.000 0.238 439 R C 1.911 178.190 176.300 -0.035 0.000 1.136 439 R CA 1.677 57.759 56.100 -0.030 0.000 0.959 439 R CB -0.437 29.837 30.300 -0.044 0.000 0.856 439 R HN 0.519 nan 8.270 nan 0.000 0.437 440 L N 0.161 121.368 121.223 -0.026 0.000 2.141 440 L HA -0.137 4.201 4.340 -0.004 0.000 0.209 440 L C 2.415 179.249 176.870 -0.060 0.000 1.094 440 L CA 0.751 55.571 54.840 -0.034 0.000 0.763 440 L CB -0.232 41.820 42.059 -0.013 0.000 0.908 440 L HN 0.101 nan 8.230 nan 0.000 0.437 441 V N 0.071 119.951 119.914 -0.056 0.000 2.358 441 V HA -0.190 3.928 4.120 -0.004 0.000 0.246 441 V C 2.612 178.625 176.094 -0.136 0.000 1.047 441 V CA 1.979 64.206 62.300 -0.121 0.000 1.035 441 V CB -1.085 30.695 31.823 -0.072 0.000 0.658 441 V HN 0.559 nan 8.190 nan 0.000 0.452 442 G N -0.596 108.161 108.800 -0.072 0.000 2.418 442 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.217 442 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.217 442 G C 1.453 176.308 174.900 -0.076 0.000 1.158 442 G CA 0.888 45.951 45.100 -0.063 0.000 0.771 442 G HN 0.567 nan 8.290 nan 0.000 0.545 443 E N 0.505 120.661 120.200 -0.072 0.000 2.077 443 E HA -0.053 4.295 4.350 -0.004 0.000 0.193 443 E C 2.930 179.480 176.600 -0.084 0.000 0.989 443 E CA 0.748 57.108 56.400 -0.068 0.000 0.800 443 E CB -0.183 29.483 29.700 -0.057 0.000 0.746 443 E HN 0.419 nan 8.360 nan 0.000 0.452 444 A N 1.172 123.924 122.820 -0.113 0.000 1.902 444 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 444 A C 2.192 179.677 177.584 -0.164 0.000 1.181 444 A CA 1.042 52.994 52.037 -0.141 0.000 0.623 444 A CB -0.631 18.259 19.000 -0.185 0.000 0.818 444 A HN 0.126 nan 8.150 nan 0.000 0.443 445 L N -1.166 119.941 121.223 -0.194 0.000 2.012 445 L HA -0.195 4.142 4.340 -0.004 0.000 0.210 445 L C 2.561 179.369 176.870 -0.103 0.000 1.073 445 L CA 1.293 56.023 54.840 -0.183 0.000 0.748 445 L CB -0.552 41.403 42.059 -0.174 0.000 0.891 445 L HN 0.459 nan 8.230 nan 0.000 0.431 446 L N 0.085 121.262 121.223 -0.077 0.000 2.012 446 L HA -0.241 4.096 4.340 -0.004 0.000 0.210 446 L C 2.349 179.190 176.870 -0.047 0.000 1.073 446 L CA 1.876 56.685 54.840 -0.050 0.000 0.748 446 L CB -0.481 41.552 42.059 -0.044 0.000 0.891 446 L HN 0.223 nan 8.230 nan 0.000 0.431 447 E N -1.154 119.012 120.200 -0.057 0.000 2.274 447 E HA -0.124 4.224 4.350 -0.004 0.000 0.194 447 E C 1.939 178.513 176.600 -0.044 0.000 0.996 447 E CA 1.019 57.391 56.400 -0.047 0.000 0.840 447 E CB -0.103 29.566 29.700 -0.051 0.000 0.772 447 E HN 0.669 nan 8.360 nan 0.000 0.491 448 S N 0.360 116.026 115.700 -0.058 0.000 2.593 448 S HA 0.004 4.471 4.470 -0.004 0.000 0.217 448 S C 0.478 175.063 174.600 -0.025 0.000 0.966 448 S CA -0.260 57.912 58.200 -0.048 0.000 0.914 448 S CB -0.015 63.139 63.200 -0.076 0.000 0.776 448 S HN 0.157 nan 8.310 nan 0.000 0.523 449 N N 1.087 119.773 118.700 -0.022 0.000 2.735 449 N HA -0.118 4.620 4.740 -0.004 0.000 0.248 449 N C -1.074 174.444 175.510 0.014 0.000 1.083 449 N CA 1.238 54.286 53.050 -0.004 0.000 0.703 449 N CB -2.065 36.423 38.487 0.002 0.000 1.005 449 N HN 0.477 nan 8.380 nan 0.000 0.550 450 T N 0.817 115.372 114.554 0.002 0.000 2.727 450 T HA 0.362 4.709 4.350 -0.004 0.000 0.298 450 T C 0.741 175.478 174.700 0.062 0.000 0.942 450 T CA -0.386 61.736 62.100 0.037 0.000 0.997 450 T CB 1.653 70.494 68.868 -0.046 0.000 0.917 450 T HN -0.066 nan 8.240 nan 0.000 0.487 451 V N 5.752 125.728 119.914 0.103 0.000 2.461 451 V HA 0.284 4.401 4.120 -0.004 0.000 0.275 451 V C 0.213 176.404 176.094 0.160 0.000 1.047 451 V CA -0.742 61.618 62.300 0.100 0.000 0.955 451 V CB 0.742 32.610 31.823 0.075 0.000 0.988 451 V HN 0.680 nan 8.190 nan 0.000 0.471 452 I N 4.390 125.044 120.570 0.140 0.000 2.321 452 I HA 0.346 4.514 4.170 -0.004 0.000 0.291 452 I C 0.866 177.032 176.117 0.081 0.000 0.998 452 I CA -0.091 61.311 61.300 0.170 0.000 1.227 452 I CB 1.336 39.438 38.000 0.171 0.000 1.368 452 I HN 0.653 nan 8.210 nan 0.000 0.466 453 D N 4.337 124.750 120.400 0.021 0.000 2.324 453 D HA 0.052 4.689 4.640 -0.004 0.000 0.212 453 D C -0.009 176.006 176.300 -0.475 0.000 0.984 453 D CA 0.893 54.755 54.000 -0.230 0.000 0.885 453 D CB 0.612 41.223 40.800 -0.314 0.000 0.996 453 D HN 0.564 nan 8.370 nan 0.000 0.505 454 H N -0.774 118.357 119.070 0.103 0.000 2.771 454 H HA 0.496 5.050 4.556 -0.004 0.000 0.361 454 H C -1.225 174.151 175.328 0.081 0.000 1.108 454 H CA -0.702 55.382 56.048 0.059 0.000 1.201 454 H CB 3.060 32.921 29.762 0.165 0.000 1.681 454 H HN -0.220 nan 8.280 nan 0.000 0.534 455 V N 4.157 124.093 119.914 0.036 0.000 2.638 455 V HA 0.529 4.646 4.120 -0.004 0.000 0.306 455 V C -1.737 174.250 176.094 -0.179 0.000 1.052 455 V CA -0.423 61.903 62.300 0.043 0.000 0.885 455 V CB 1.022 32.867 31.823 0.037 0.000 0.999 455 V HN 0.761 nan 8.190 nan 0.000 0.424 456 Y N 4.808 125.083 120.300 -0.041 0.000 2.536 456 Y HA 0.818 5.366 4.550 -0.004 0.000 0.347 456 Y C 0.251 176.123 175.900 -0.046 0.000 1.000 456 Y CA -0.375 57.665 58.100 -0.100 0.000 1.051 456 Y CB 2.177 40.581 38.460 -0.093 0.000 1.259 456 Y HN 1.004 nan 8.280 nan 0.000 0.468 457 C N -0.900 118.461 119.300 0.102 0.000 3.173 457 C HA 0.776 5.233 4.460 -0.004 0.000 0.310 457 C C -0.021 175.010 174.990 0.069 0.000 1.306 457 C CA -1.154 57.910 59.018 0.076 0.000 1.426 457 C CB 1.017 28.784 27.740 0.045 0.000 1.800 457 C HN 0.933 nan 8.230 nan 0.000 0.470 458 S N 1.875 117.618 115.700 0.073 0.000 2.573 458 S HA 0.358 4.826 4.470 -0.004 0.000 0.277 458 S C -0.862 173.717 174.600 -0.036 0.000 1.346 458 S CA -0.074 58.184 58.200 0.096 0.000 1.034 458 S CB 0.621 63.962 63.200 0.235 0.000 0.879 458 S HN 0.798 nan 8.310 nan 0.000 0.528 459 P HA 0.058 nan 4.420 nan 0.000 0.237 459 P C -0.010 177.034 177.300 -0.426 0.000 1.178 459 P CA 0.111 62.924 63.100 -0.477 0.000 0.766 459 P CB -0.193 30.904 31.700 -1.006 0.000 0.876 460 S N 0.891 116.478 115.700 -0.188 0.000 2.546 460 S HA -0.006 4.462 4.470 -0.004 0.000 0.290 460 S C 1.408 176.098 174.600 0.150 0.000 1.290 460 S CA -0.434 57.884 58.200 0.196 0.000 1.069 460 S CB 0.216 63.706 63.200 0.485 0.000 0.846 460 S HN -0.008 nan 8.310 nan 0.000 0.495 461 L N 5.333 126.682 121.223 0.210 0.000 2.042 461 L HA -0.188 4.150 4.340 -0.004 0.000 0.210 461 L C 2.553 179.493 176.870 0.117 0.000 1.076 461 L CA 1.803 56.739 54.840 0.159 0.000 0.749 461 L CB -0.578 41.603 42.059 0.204 0.000 0.893 461 L HN 0.812 nan 8.230 nan 0.000 0.432 462 R N -1.277 119.278 120.500 0.092 0.000 2.105 462 R HA -0.172 4.166 4.340 -0.004 0.000 0.239 462 R C 2.114 178.445 176.300 0.053 0.000 1.135 462 R CA 1.874 57.983 56.100 0.016 0.000 0.967 462 R CB -1.770 28.434 30.300 -0.160 0.000 0.861 462 R HN 0.459 nan 8.270 nan 0.000 0.442 463 C N 0.758 120.087 119.300 0.048 0.000 2.466 463 C HA 0.060 4.518 4.460 -0.004 0.000 0.278 463 C C 2.848 177.884 174.990 0.076 0.000 1.288 463 C CA 0.170 59.227 59.018 0.066 0.000 1.722 463 C CB -0.474 27.262 27.740 -0.008 0.000 2.017 463 C HN 0.359 nan 8.230 nan 0.000 0.488 464 V N 0.795 120.749 119.914 0.066 0.000 2.295 464 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 464 V C 2.499 178.651 176.094 0.097 0.000 1.049 464 V CA 1.942 64.281 62.300 0.065 0.000 1.024 464 V CB -0.883 30.968 31.823 0.047 0.000 0.648 464 V HN 0.602 nan 8.190 nan 0.000 0.447 465 Q N -0.474 119.385 119.800 0.099 0.000 2.119 465 Q HA -0.160 4.178 4.340 -0.004 0.000 0.201 465 Q C 2.370 178.453 176.000 0.139 0.000 0.972 465 Q CA 1.968 57.844 55.803 0.121 0.000 0.847 465 Q CB -0.313 28.485 28.738 0.099 0.000 0.903 465 Q HN 0.652 nan 8.270 nan 0.000 0.433 466 T N 0.843 115.472 114.554 0.126 0.000 2.708 466 T HA -0.167 4.180 4.350 -0.004 0.000 0.266 466 T C 1.920 176.690 174.700 0.117 0.000 1.037 466 T CA 1.252 63.428 62.100 0.127 0.000 1.146 466 T CB -0.323 68.639 68.868 0.158 0.000 0.865 466 T HN 0.394 nan 8.240 nan 0.000 0.435 467 A N 1.154 124.044 122.820 0.117 0.000 1.908 467 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 467 A C 2.048 179.695 177.584 0.105 0.000 1.181 467 A CA 2.325 54.424 52.037 0.103 0.000 0.627 467 A CB -1.003 18.050 19.000 0.087 0.000 0.818 467 A HN 0.667 nan 8.150 nan 0.000 0.445 468 H N 0.346 119.437 119.070 0.035 0.000 2.353 468 H HA -0.055 4.499 4.556 -0.003 0.000 0.300 468 H C 1.978 177.321 175.328 0.026 0.000 1.090 468 H CA 2.021 58.085 56.048 0.026 0.000 1.327 468 H CB -0.127 29.650 29.762 0.025 0.000 1.383 468 H HN 0.465 nan 8.280 nan 0.000 0.508 469 N N -0.036 118.670 118.700 0.010 0.000 2.270 469 N HA -0.094 4.644 4.740 -0.004 0.000 0.181 469 N C 2.004 177.481 175.510 -0.054 0.000 1.016 469 N CA 1.255 54.274 53.050 -0.051 0.000 0.870 469 N CB 0.136 38.639 38.487 0.026 0.000 0.979 469 N HN 0.425 nan 8.380 nan 0.000 0.431 470 I N 1.560 122.126 120.570 -0.006 0.000 2.179 470 I HA -0.252 3.916 4.170 -0.004 0.000 0.242 470 I C 2.219 178.316 176.117 -0.033 0.000 1.088 470 I CA 0.914 62.214 61.300 0.001 0.000 1.357 470 I CB -0.312 37.723 38.000 0.057 0.000 1.051 470 I HN 0.066 nan 8.210 nan 0.000 0.409 471 L N 0.567 121.759 121.223 -0.050 0.000 2.081 471 L HA -0.256 4.082 4.340 -0.004 0.000 0.212 471 L C 2.604 179.405 176.870 -0.115 0.000 1.080 471 L CA 1.612 56.410 54.840 -0.070 0.000 0.754 471 L CB -0.736 41.281 42.059 -0.070 0.000 0.893 471 L HN 0.272 nan 8.230 nan 0.000 0.433 472 K N 0.086 120.369 120.400 -0.195 0.000 2.026 472 K HA -0.127 4.190 4.320 -0.004 0.000 0.208 472 K C 2.184 178.729 176.600 -0.092 0.000 1.048 472 K CA 1.382 57.569 56.287 -0.165 0.000 0.929 472 K CB -0.573 31.809 32.500 -0.196 0.000 0.713 472 K HN 0.398 nan 8.250 nan 0.000 0.439 473 G N 1.666 110.419 108.800 -0.078 0.000 2.469 473 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.220 473 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.220 473 G C 1.368 176.238 174.900 -0.051 0.000 1.136 473 G CA 0.597 45.663 45.100 -0.058 0.000 0.759 473 G HN 0.153 nan 8.290 nan 0.000 0.562 474 L N 0.123 121.320 121.223 -0.044 0.000 2.478 474 L HA 0.208 4.546 4.340 -0.004 0.000 0.223 474 L C 1.319 178.175 176.870 -0.023 0.000 1.140 474 L CA 0.834 55.656 54.840 -0.030 0.000 0.842 474 L CB -0.267 41.785 42.059 -0.011 0.000 0.953 474 L HN 0.491 nan 8.230 nan 0.000 0.452 475 Q N -0.939 118.842 119.800 -0.031 0.000 2.487 475 Q HA -0.264 4.073 4.340 -0.004 0.000 0.279 475 Q C 0.265 176.263 176.000 -0.004 0.000 1.228 475 Q CA 0.588 56.376 55.803 -0.024 0.000 0.873 475 Q CB -1.332 27.391 28.738 -0.025 0.000 1.260 475 Q HN 0.502 nan 8.270 nan 0.000 0.471 476 Q N -0.177 119.627 119.800 0.007 0.000 2.149 476 Q HA 0.008 4.346 4.340 -0.004 0.000 0.221 476 Q C 0.959 176.988 176.000 0.048 0.000 0.807 476 Q CA 0.552 56.390 55.803 0.059 0.000 1.000 476 Q CB 0.619 29.406 28.738 0.081 0.000 1.157 476 Q HN 0.572 nan 8.270 nan 0.000 0.487 477 D N -0.526 119.871 120.400 -0.004 0.000 2.310 477 D HA -0.113 4.525 4.640 -0.004 0.000 0.212 477 D C 0.737 177.065 176.300 0.047 0.000 0.965 477 D CA 0.597 54.587 54.000 -0.017 0.000 0.879 477 D CB 0.103 40.824 40.800 -0.132 0.000 0.921 477 D HN 0.031 nan 8.370 nan 0.000 0.510 478 N N -0.530 118.206 118.700 0.059 0.000 2.270 478 N HA -0.044 4.693 4.740 -0.004 0.000 0.198 478 N C 1.002 176.581 175.510 0.115 0.000 1.117 478 N CA 0.148 53.243 53.050 0.074 0.000 0.845 478 N CB 0.421 38.943 38.487 0.058 0.000 0.980 478 N HN 0.536 nan 8.380 nan 0.000 0.486 479 H N -0.575 118.496 119.070 0.002 0.000 2.176 479 H HA 0.267 4.820 4.556 -0.004 0.000 0.228 479 H C 0.058 175.382 175.328 -0.006 0.000 0.879 479 H CA -0.109 55.938 56.048 -0.002 0.000 1.027 479 H CB 0.559 30.316 29.762 -0.008 0.000 1.356 479 H HN -0.082 nan 8.280 nan 0.000 0.425 480 L N 3.230 124.336 121.223 -0.196 0.000 2.397 480 L HA 0.218 4.556 4.340 -0.004 0.000 0.271 480 L C -0.176 176.614 176.870 -0.134 0.000 1.148 480 L CA -0.152 54.547 54.840 -0.235 0.000 0.825 480 L CB 0.844 42.849 42.059 -0.090 0.000 1.117 480 L HN 0.101 nan 8.230 nan 0.000 0.456 481 K N 4.426 124.737 120.400 -0.148 0.000 2.358 481 K HA 0.475 4.793 4.320 -0.004 0.000 0.260 481 K C -0.639 175.876 176.600 -0.142 0.000 0.956 481 K CA -0.587 55.638 56.287 -0.104 0.000 0.834 481 K CB 2.092 34.537 32.500 -0.092 0.000 1.102 481 K HN 0.432 nan 8.250 nan 0.000 0.431 482 I N 3.289 123.793 120.570 -0.111 0.000 2.598 482 I HA 0.037 4.204 4.170 -0.004 0.000 0.284 482 I C 0.593 176.551 176.117 -0.264 0.000 1.140 482 I CA 0.104 61.307 61.300 -0.161 0.000 1.420 482 I CB 0.253 38.215 38.000 -0.062 0.000 1.387 482 I HN 0.176 nan 8.210 nan 0.000 0.553 483 R N 5.429 125.618 120.500 -0.517 0.000 2.196 483 R HA 0.370 4.708 4.340 -0.004 0.000 0.340 483 R C -0.940 175.053 176.300 -0.511 0.000 1.043 483 R CA -0.563 55.028 56.100 -0.849 0.000 0.883 483 R CB 0.872 30.084 30.300 -1.813 0.000 1.078 483 R HN 0.383 nan 8.270 nan 0.000 0.462 484 V N 3.273 123.071 119.914 -0.194 0.000 2.427 484 V HA 0.060 4.178 4.120 -0.004 0.000 0.268 484 V C 0.232 176.410 176.094 0.140 0.000 1.046 484 V CA -0.029 62.263 62.300 -0.014 0.000 0.970 484 V CB 0.956 32.787 31.823 0.013 0.000 1.001 484 V HN 0.628 nan 8.190 nan 0.000 0.476 485 E N 8.027 128.313 120.200 0.144 0.000 2.207 485 E HA 0.426 4.774 4.350 -0.004 0.000 0.250 485 E C -2.216 174.452 176.600 0.114 0.000 0.890 485 E CA -2.362 54.187 56.400 0.248 0.000 0.749 485 E CB 1.966 31.868 29.700 0.337 0.000 1.193 485 E HN 0.277 nan 8.360 nan 0.000 0.423 486 P HA -0.033 nan 4.420 nan 0.000 0.221 486 P C 1.045 178.396 177.300 0.086 0.000 1.145 486 P CA 1.113 64.180 63.100 -0.055 0.000 0.795 486 P CB 0.373 32.056 31.700 -0.028 0.000 0.775 487 G N -0.743 108.137 108.800 0.133 0.000 2.625 487 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.214 487 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.214 487 G C 1.177 176.175 174.900 0.163 0.000 1.132 487 G CA 0.217 45.407 45.100 0.149 0.000 0.782 487 G HN 0.278 nan 8.290 nan 0.000 0.538 488 L N -0.527 120.805 121.223 0.182 0.000 2.567 488 L HA 0.341 4.678 4.340 -0.004 0.000 0.225 488 L C 0.881 177.968 176.870 0.361 0.000 1.119 488 L CA -0.744 54.226 54.840 0.216 0.000 0.871 488 L CB -0.082 42.078 42.059 0.169 0.000 1.036 488 L HN 0.120 nan 8.230 nan 0.000 0.459 489 F N 2.896 122.950 119.950 0.173 0.000 2.595 489 F HA -0.014 4.511 4.527 -0.004 0.000 0.359 489 F C 1.327 177.265 175.800 0.230 0.000 1.147 489 F CA -0.968 57.144 58.000 0.186 0.000 1.341 489 F CB 0.397 39.425 39.000 0.045 0.000 1.104 489 F HN 0.161 nan 8.300 nan 0.000 0.603 490 E N 4.625 124.213 120.200 -1.021 0.000 2.416 490 E HA -0.078 4.270 4.350 -0.004 0.000 0.254 490 E C -0.685 175.450 176.600 -0.775 0.000 1.241 490 E CA -0.773 55.176 56.400 -0.752 0.000 0.969 490 E CB 0.148 29.363 29.700 -0.807 0.000 0.999 490 E HN 0.674 nan 8.360 nan 0.000 0.481 491 W N 2.861 123.304 121.300 -1.428 0.000 2.443 491 W HA -0.046 4.611 4.660 -0.004 0.000 0.335 491 W C 1.067 177.149 176.519 -0.728 0.000 1.382 491 W CA 0.357 56.858 57.345 -1.407 0.000 1.305 491 W CB 0.159 28.494 29.460 -1.876 0.000 1.283 491 W HN 0.709 nan 8.180 nan 0.000 0.567 492 T N 2.002 116.502 114.554 -0.091 0.000 3.113 492 T HA -0.145 4.202 4.350 -0.004 0.000 0.263 492 T C 1.712 176.279 174.700 -0.222 0.000 1.143 492 T CA 0.922 63.040 62.100 0.029 0.000 1.090 492 T CB -0.077 68.933 68.868 0.237 0.000 0.922 492 T HN 0.623 nan 8.240 nan 0.000 0.521 493 K N -0.086 119.860 120.400 -0.756 0.000 2.211 493 K HA -0.114 4.204 4.320 -0.004 0.000 0.204 493 K C 1.026 177.360 176.600 -0.443 0.000 1.047 493 K CA 1.175 56.953 56.287 -0.847 0.000 0.935 493 K CB -0.096 31.351 32.500 -1.756 0.000 0.728 493 K HN 0.490 nan 8.250 nan 0.000 0.452 494 W N 1.181 122.252 121.300 -0.383 0.000 3.290 494 W HA 0.129 4.786 4.660 -0.004 0.000 0.287 494 W C -0.050 176.422 176.519 -0.078 0.000 1.288 494 W CA -0.545 56.668 57.345 -0.219 0.000 1.725 494 W CB -0.520 28.823 29.460 -0.195 0.000 1.103 494 W HN -0.275 nan 8.180 nan 0.000 0.670 495 V N 2.695 122.706 119.914 0.161 0.000 2.420 495 V HA 0.068 4.186 4.120 -0.004 0.000 0.274 495 V C 0.997 177.152 176.094 0.103 0.000 1.003 495 V CA -0.145 62.261 62.300 0.178 0.000 1.092 495 V CB -0.593 31.331 31.823 0.168 0.000 1.002 495 V HN 0.092 nan 8.190 nan 0.000 0.473 496 A N 5.334 128.220 122.820 0.110 0.000 2.785 496 A HA 0.609 4.926 4.320 -0.004 0.000 0.294 496 A C 0.960 178.574 177.584 0.050 0.000 1.597 496 A CA 0.730 52.810 52.037 0.072 0.000 1.283 496 A CB -0.839 18.206 19.000 0.074 0.000 1.088 496 A HN 1.597 nan 8.150 nan 0.000 0.568 497 G N -0.139 108.680 108.800 0.032 0.000 2.359 497 G HA2 0.247 4.204 3.960 -0.004 0.000 0.314 497 G HA3 0.247 4.204 3.960 -0.004 0.000 0.314 497 G C 0.650 175.548 174.900 -0.003 0.000 1.364 497 G CA 0.193 45.300 45.100 0.012 0.000 0.978 497 G HN 1.042 nan 8.290 nan 0.000 0.615 498 S N -1.577 114.114 115.700 -0.015 0.000 2.382 498 S HA 0.148 4.615 4.470 -0.004 0.000 0.228 498 S C 1.224 175.803 174.600 -0.036 0.000 1.027 498 S CA 2.613 60.799 58.200 -0.022 0.000 0.991 498 S CB -0.234 62.952 63.200 -0.025 0.000 0.823 498 S HN 1.577 nan 8.310 nan 0.000 0.469 499 T N -0.191 114.329 114.554 -0.056 0.000 2.865 499 T HA 0.562 4.910 4.350 -0.004 0.000 0.294 499 T C -0.907 173.709 174.700 -0.140 0.000 1.119 499 T CA -0.869 61.178 62.100 -0.088 0.000 1.007 499 T CB 0.855 69.663 68.868 -0.100 0.000 1.225 499 T HN 0.227 nan 8.240 nan 0.000 0.515 500 L N 3.157 124.255 121.223 -0.208 0.000 2.461 500 L HA 0.317 4.655 4.340 -0.004 0.000 0.272 500 L C -1.856 174.672 176.870 -0.570 0.000 1.197 500 L CA -1.733 52.870 54.840 -0.396 0.000 0.836 500 L CB 0.233 41.989 42.059 -0.505 0.000 1.105 500 L HN 0.552 nan 8.230 nan 0.000 0.477 501 P HA -0.003 nan 4.420 nan 0.000 0.267 501 P C -0.810 175.945 177.300 -0.909 0.000 1.200 501 P CA -0.240 62.409 63.100 -0.751 0.000 0.772 501 P CB 0.547 31.799 31.700 -0.748 0.000 0.855 502 A N 4.045 126.575 122.820 -0.483 0.000 2.990 502 A HA 0.140 4.457 4.320 -0.004 0.000 0.282 502 A C -0.083 177.383 177.584 -0.196 0.000 1.688 502 A CA -0.589 51.252 52.037 -0.327 0.000 1.391 502 A CB -0.968 17.907 19.000 -0.208 0.000 1.112 502 A HN 0.398 nan 8.150 nan 0.000 0.588 503 W N 1.398 122.640 121.300 -0.096 0.000 2.257 503 W HA 0.111 4.768 4.660 -0.004 0.000 0.337 503 W C 0.307 176.790 176.519 -0.061 0.000 1.321 503 W CA -0.591 56.708 57.345 -0.076 0.000 1.267 503 W CB -0.058 29.353 29.460 -0.081 0.000 1.187 503 W HN 0.399 nan 8.180 nan 0.000 0.565 504 I N 6.500 127.176 120.570 0.177 0.000 2.517 504 I HA -0.013 4.155 4.170 -0.004 0.000 0.285 504 I C -1.416 174.755 176.117 0.089 0.000 1.106 504 I CA -1.637 59.711 61.300 0.081 0.000 1.402 504 I CB 0.015 38.041 38.000 0.043 0.000 1.399 504 I HN -0.084 nan 8.210 nan 0.000 0.535 505 P HA 0.099 nan 4.420 nan 0.000 0.269 505 P C -2.171 175.154 177.300 0.042 0.000 1.209 505 P CA -1.364 61.772 63.100 0.060 0.000 0.776 505 P CB 0.031 31.757 31.700 0.043 0.000 0.876 506 P HA -0.269 nan 4.420 nan 0.000 0.218 506 P C 1.789 179.100 177.300 0.020 0.000 1.154 506 P CA 2.373 65.491 63.100 0.030 0.000 0.872 506 P CB -0.367 31.358 31.700 0.043 0.000 0.790 507 S N -0.636 115.075 115.700 0.020 0.000 2.368 507 S HA -0.218 4.250 4.470 -0.004 0.000 0.225 507 S C 1.883 176.489 174.600 0.010 0.000 1.030 507 S CA 1.408 59.616 58.200 0.013 0.000 0.999 507 S CB -1.237 61.970 63.200 0.012 0.000 0.844 507 S HN 0.249 nan 8.310 nan 0.000 0.459 508 E N 1.176 121.384 120.200 0.013 0.000 2.152 508 E HA 0.084 4.432 4.350 -0.004 0.000 0.192 508 E C 2.075 178.680 176.600 0.008 0.000 0.983 508 E CA 0.854 57.261 56.400 0.011 0.000 0.818 508 E CB -0.332 29.376 29.700 0.013 0.000 0.758 508 E HN 0.486 nan 8.360 nan 0.000 0.467 509 L N 0.632 121.860 121.223 0.009 0.000 2.017 509 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 509 L C 2.593 179.448 176.870 -0.025 0.000 1.073 509 L CA 1.164 56.002 54.840 -0.003 0.000 0.745 509 L CB -0.492 41.568 42.059 0.002 0.000 0.894 509 L HN 0.164 nan 8.230 nan 0.000 0.432 510 A N -0.043 122.768 122.820 -0.016 0.000 1.940 510 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 510 A C 2.480 180.053 177.584 -0.019 0.000 1.176 510 A CA 1.742 53.767 52.037 -0.020 0.000 0.631 510 A CB -0.719 18.277 19.000 -0.006 0.000 0.814 510 A HN 0.424 nan 8.150 nan 0.000 0.446 511 A N -0.572 122.243 122.820 -0.008 0.000 2.070 511 A HA 0.278 4.596 4.320 -0.004 0.000 0.220 511 A C 2.034 179.614 177.584 -0.007 0.000 1.159 511 A CA 1.551 53.586 52.037 -0.003 0.000 0.656 511 A CB -0.596 18.407 19.000 0.005 0.000 0.800 511 A HN 1.106 nan 8.150 nan 0.000 0.453 512 A N -0.989 121.821 122.820 -0.017 0.000 2.370 512 A HA 0.357 4.675 4.320 -0.004 0.000 0.238 512 A C 0.784 178.329 177.584 -0.065 0.000 1.289 512 A CA 0.429 52.454 52.037 -0.020 0.000 0.885 512 A CB -0.658 18.342 19.000 -0.001 0.000 0.961 512 A HN 0.612 nan 8.150 nan 0.000 0.499 513 N N -1.307 117.347 118.700 -0.076 0.000 2.754 513 N HA -0.138 4.600 4.740 -0.004 0.000 0.248 513 N C -0.821 174.494 175.510 -0.325 0.000 1.093 513 N CA 0.719 53.702 53.050 -0.112 0.000 0.699 513 N CB -1.949 36.503 38.487 -0.058 0.000 1.016 513 N HN 0.490 nan 8.380 nan 0.000 0.552 514 L N 0.094 121.130 121.223 -0.311 0.000 2.317 514 L HA 0.392 4.729 4.340 -0.004 0.000 0.281 514 L C 0.693 177.468 176.870 -0.157 0.000 1.024 514 L CA -0.745 53.807 54.840 -0.479 0.000 0.810 514 L CB 1.663 43.567 42.059 -0.258 0.000 1.240 514 L HN -0.014 nan 8.230 nan 0.000 0.427 515 S N 2.194 117.919 115.700 0.041 0.000 4.183 515 S HA 0.181 4.649 4.470 -0.004 0.000 0.195 515 S C 0.054 174.677 174.600 0.039 0.000 1.421 515 S CA -0.300 57.965 58.200 0.108 0.000 0.920 515 S CB -0.420 62.901 63.200 0.203 0.000 1.525 515 S HN 0.271 nan 8.310 nan 0.000 0.447 516 V N 2.031 121.944 119.914 -0.001 0.000 2.539 516 V HA 0.242 4.360 4.120 -0.004 0.000 0.292 516 V C 0.268 176.348 176.094 -0.023 0.000 1.045 516 V CA -0.965 61.323 62.300 -0.021 0.000 0.945 516 V CB 1.775 33.588 31.823 -0.017 0.000 0.993 516 V HN 0.397 nan 8.190 nan 0.000 0.464 517 D N 2.706 123.081 120.400 -0.042 0.000 2.352 517 D HA 0.077 4.715 4.640 -0.004 0.000 0.245 517 D C 1.328 177.643 176.300 0.025 0.000 1.224 517 D CA 0.196 54.185 54.000 -0.019 0.000 0.879 517 D CB 1.548 42.321 40.800 -0.045 0.000 1.057 517 D HN 0.746 nan 8.370 nan 0.000 0.491 518 T N -0.109 114.458 114.554 0.021 0.000 3.072 518 T HA -0.080 4.268 4.350 -0.004 0.000 0.266 518 T C 1.246 175.967 174.700 0.035 0.000 1.127 518 T CA 0.789 62.906 62.100 0.028 0.000 1.107 518 T CB -0.081 68.796 68.868 0.015 0.000 0.910 518 T HN 0.297 nan 8.240 nan 0.000 0.513 519 T N -0.293 114.287 114.554 0.043 0.000 3.069 519 T HA 0.202 4.549 4.350 -0.004 0.000 0.252 519 T C 0.126 174.851 174.700 0.042 0.000 1.053 519 T CA -0.597 61.521 62.100 0.030 0.000 0.964 519 T CB -0.421 68.461 68.868 0.022 0.000 1.005 519 T HN 0.519 nan 8.240 nan 0.000 0.532 520 Y N 3.618 123.886 120.300 -0.054 0.000 2.620 520 Y HA 0.223 4.771 4.550 -0.003 0.000 0.330 520 Y C 0.617 176.472 175.900 -0.075 0.000 1.186 520 Y CA -1.277 56.780 58.100 -0.071 0.000 1.467 520 Y CB 0.332 38.736 38.460 -0.093 0.000 1.262 520 Y HN -0.059 nan 8.280 nan 0.000 0.550 521 R N 9.105 129.157 120.500 -0.746 0.000 2.205 521 R HA 0.301 4.639 4.340 -0.004 0.000 0.342 521 R C -2.582 173.045 176.300 -1.122 0.000 1.058 521 R CA -2.013 53.676 56.100 -0.685 0.000 0.904 521 R CB 0.301 30.363 30.300 -0.396 0.000 1.089 521 R HN 0.511 nan 8.270 nan 0.000 0.471 522 P HA 0.014 nan 4.420 nan 0.000 0.271 522 P C -0.075 176.997 177.300 -0.379 0.000 1.216 522 P CA -0.183 62.604 63.100 -0.522 0.000 0.776 522 P CB 0.867 32.492 31.700 -0.125 0.000 0.881 523 H N 2.149 121.193 119.070 -0.044 0.000 2.389 523 H HA 0.093 4.646 4.556 -0.004 0.000 0.299 523 H C 0.820 176.139 175.328 -0.015 0.000 1.081 523 H CA 1.236 57.266 56.048 -0.031 0.000 1.345 523 H CB 0.180 29.939 29.762 -0.005 0.000 1.393 523 H HN 0.353 nan 8.280 nan 0.000 0.520 524 I N 2.652 123.288 120.570 0.109 0.000 2.437 524 I HA 0.221 4.388 4.170 -0.004 0.000 0.279 524 I C -2.463 173.692 176.117 0.064 0.000 1.028 524 I CA -2.033 59.315 61.300 0.081 0.000 1.142 524 I CB 2.141 40.201 38.000 0.099 0.000 1.266 524 I HN -0.211 nan 8.210 nan 0.000 0.461 525 P HA 0.034 nan 4.420 nan 0.000 0.270 525 P C 1.232 178.583 177.300 0.084 0.000 1.223 525 P CA -0.189 62.934 63.100 0.039 0.000 0.785 525 P CB 0.985 32.696 31.700 0.018 0.000 0.923 526 V N 1.489 121.469 119.914 0.109 0.000 2.324 526 V HA -0.280 3.838 4.120 -0.004 0.000 0.250 526 V C 2.195 178.382 176.094 0.155 0.000 1.060 526 V CA 2.864 65.281 62.300 0.194 0.000 1.042 526 V CB -1.496 30.472 31.823 0.242 0.000 0.650 526 V HN 0.754 nan 8.190 nan 0.000 0.450 527 S N -1.105 114.650 115.700 0.092 0.000 2.555 527 S HA -0.074 4.394 4.470 -0.004 0.000 0.230 527 S C 1.614 176.251 174.600 0.062 0.000 0.978 527 S CA 0.599 58.836 58.200 0.061 0.000 0.934 527 S CB -0.197 63.024 63.200 0.036 0.000 0.766 527 S HN 0.496 nan 8.310 nan 0.000 0.533 528 K N 0.719 121.164 120.400 0.075 0.000 2.374 528 K HA 0.372 4.690 4.320 -0.004 0.000 0.196 528 K C 0.180 176.837 176.600 0.095 0.000 1.023 528 K CA -0.061 56.267 56.287 0.069 0.000 1.103 528 K CB -0.032 32.501 32.500 0.055 0.000 0.848 528 K HN 0.457 nan 8.250 nan 0.000 0.528 529 L N 1.248 122.551 121.223 0.133 0.000 2.371 529 L HA 0.249 4.586 4.340 -0.004 0.000 0.272 529 L C 0.123 177.076 176.870 0.138 0.000 1.124 529 L CA -0.649 54.296 54.840 0.175 0.000 0.816 529 L CB 1.186 43.410 42.059 0.276 0.000 1.129 529 L HN -0.073 nan 8.230 nan 0.000 0.448 530 A N 4.618 127.521 122.820 0.138 0.000 2.318 530 A HA 0.678 4.996 4.320 -0.004 0.000 0.324 530 A C -0.246 177.405 177.584 0.111 0.000 1.170 530 A CA -0.690 51.408 52.037 0.101 0.000 0.810 530 A CB 0.518 19.569 19.000 0.086 0.000 1.198 530 A HN 0.641 nan 8.150 nan 0.000 0.484 531 I N 0.941 121.552 120.570 0.069 0.000 2.836 531 I HA 0.145 4.312 4.170 -0.004 0.000 0.285 531 I C 1.255 177.398 176.117 0.043 0.000 1.174 531 I CA -0.016 61.316 61.300 0.053 0.000 1.405 531 I CB 0.315 38.322 38.000 0.011 0.000 1.385 531 I HN 0.692 nan 8.210 nan 0.000 0.594 532 S N 1.947 117.654 115.700 0.010 0.000 3.348 532 S HA -0.185 4.282 4.470 -0.004 0.000 0.366 532 S C 0.487 175.118 174.600 0.051 0.000 0.953 532 S CA 0.864 59.048 58.200 -0.025 0.000 1.255 532 S CB -1.301 61.881 63.200 -0.030 0.000 0.906 532 S HN 0.816 nan 8.310 nan 0.000 0.495 533 E N 0.788 121.062 120.200 0.123 0.000 2.392 533 E HA 0.425 4.773 4.350 -0.004 0.000 0.259 533 E C 0.590 177.390 176.600 0.334 0.000 1.108 533 E CA -0.183 56.335 56.400 0.196 0.000 0.916 533 E CB 0.604 30.437 29.700 0.223 0.000 0.989 533 E HN 0.477 nan 8.360 nan 0.000 0.432 534 S N 1.184 117.031 115.700 0.245 0.000 2.593 534 S HA -0.086 4.382 4.470 -0.004 0.000 0.269 534 S C 0.796 175.508 174.600 0.188 0.000 1.334 534 S CA -0.441 57.921 58.200 0.270 0.000 1.015 534 S CB 0.470 63.748 63.200 0.129 0.000 0.912 534 S HN 0.679 nan 8.310 nan 0.000 0.541 535 Y N 1.864 122.119 120.300 -0.074 0.000 2.081 535 Y HA -0.216 4.331 4.550 -0.004 0.000 0.280 535 Y C 1.803 177.398 175.900 -0.507 0.000 1.163 535 Y CA 2.642 60.276 58.100 -0.777 0.000 1.135 535 Y CB -0.806 37.237 38.460 -0.694 0.000 0.970 535 Y HN 0.762 nan 8.280 nan 0.000 0.498 536 D N -0.695 119.486 120.400 -0.364 0.000 2.133 536 D HA -0.192 4.446 4.640 -0.004 0.000 0.195 536 D C 2.135 178.231 176.300 -0.340 0.000 0.997 536 D CA 2.144 55.914 54.000 -0.383 0.000 0.840 536 D CB -0.744 39.969 40.800 -0.145 0.000 0.947 536 D HN 0.414 nan 8.370 nan 0.000 0.452 537 T N 0.254 114.690 114.554 -0.198 0.000 2.720 537 T HA -0.219 4.128 4.350 -0.004 0.000 0.268 537 T C 1.769 176.363 174.700 -0.176 0.000 1.037 537 T CA 1.143 63.167 62.100 -0.126 0.000 1.144 537 T CB -0.500 68.362 68.868 -0.011 0.000 0.864 537 T HN 0.197 nan 8.240 nan 0.000 0.444 538 Y N 1.844 121.902 120.300 -0.405 0.000 2.114 538 Y HA -0.132 4.415 4.550 -0.004 0.000 0.284 538 Y C 2.084 177.694 175.900 -0.484 0.000 1.143 538 Y CA 0.786 58.615 58.100 -0.452 0.000 1.135 538 Y CB -0.599 37.389 38.460 -0.786 0.000 0.980 538 Y HN 0.058 nan 8.280 nan 0.000 0.499 539 I N 1.007 121.016 120.570 -0.935 0.000 2.163 539 I HA -0.348 3.820 4.170 -0.004 0.000 0.243 539 I C 2.032 177.838 176.117 -0.518 0.000 1.085 539 I CA 1.513 62.283 61.300 -0.883 0.000 1.347 539 I CB -1.553 35.870 38.000 -0.962 0.000 1.044 539 I HN 0.352 nan 8.210 nan 0.000 0.408 540 N N 1.303 119.777 118.700 -0.376 0.000 2.069 540 N HA -0.224 4.514 4.740 -0.004 0.000 0.191 540 N C 1.888 177.297 175.510 -0.167 0.000 1.031 540 N CA 1.703 54.635 53.050 -0.196 0.000 0.852 540 N CB -0.499 37.898 38.487 -0.150 0.000 1.018 540 N HN 0.533 nan 8.380 nan 0.000 0.423 541 R N 0.227 120.608 120.500 -0.198 0.000 2.115 541 R HA 0.126 4.464 4.340 -0.004 0.000 0.230 541 R C 1.971 178.164 176.300 -0.178 0.000 1.111 541 R CA 1.452 57.465 56.100 -0.144 0.000 0.976 541 R CB -0.455 29.805 30.300 -0.065 0.000 0.870 541 R HN -0.037 nan 8.270 nan 0.000 0.445 542 S N 0.777 116.292 115.700 -0.308 0.000 2.356 542 S HA -0.119 4.349 4.470 -0.004 0.000 0.223 542 S C 1.418 175.942 174.600 -0.125 0.000 1.032 542 S CA 1.287 59.322 58.200 -0.274 0.000 1.005 542 S CB -0.401 62.512 63.200 -0.478 0.000 0.867 542 S HN 0.373 nan 8.310 nan 0.000 0.449 543 F N 2.494 122.273 119.950 -0.284 0.000 2.146 543 F HA -0.047 4.478 4.527 -0.004 0.000 0.298 543 F C 2.447 178.121 175.800 -0.211 0.000 1.096 543 F CA 1.486 59.345 58.000 -0.235 0.000 1.275 543 F CB -0.985 37.885 39.000 -0.216 0.000 1.008 543 F HN 0.101 nan 8.300 nan 0.000 0.480 544 Q N 0.380 120.004 119.800 -0.294 0.000 2.050 544 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 544 Q C 2.205 178.004 176.000 -0.335 0.000 0.980 544 Q CA 2.380 57.956 55.803 -0.377 0.000 0.840 544 Q CB -0.860 27.737 28.738 -0.234 0.000 0.898 544 Q HN 0.288 nan 8.270 nan 0.000 0.424 545 V N 0.099 119.872 119.914 -0.235 0.000 2.287 545 V HA -0.303 3.814 4.120 -0.004 0.000 0.248 545 V C 2.157 178.078 176.094 -0.288 0.000 1.053 545 V CA 2.277 64.450 62.300 -0.212 0.000 1.027 545 V CB -0.897 30.879 31.823 -0.078 0.000 0.646 545 V HN 0.510 nan 8.190 nan 0.000 0.447 546 T N -0.626 113.769 114.554 -0.264 0.000 2.746 546 T HA -0.217 4.131 4.350 -0.004 0.000 0.267 546 T C 1.917 176.396 174.700 -0.368 0.000 1.039 546 T CA 1.475 63.392 62.100 -0.305 0.000 1.142 546 T CB -0.200 68.529 68.868 -0.231 0.000 0.866 546 T HN 0.468 nan 8.240 nan 0.000 0.444 547 K N 0.884 121.043 120.400 -0.401 0.000 2.057 547 K HA -0.080 4.237 4.320 -0.004 0.000 0.206 547 K C 2.434 178.826 176.600 -0.347 0.000 1.050 547 K CA 1.246 57.297 56.287 -0.394 0.000 0.935 547 K CB -0.104 32.077 32.500 -0.532 0.000 0.715 547 K HN 0.457 nan 8.250 nan 0.000 0.439 548 E N 0.723 120.667 120.200 -0.428 0.000 2.153 548 E HA -0.161 4.186 4.350 -0.004 0.000 0.194 548 E C 1.993 178.318 176.600 -0.458 0.000 0.988 548 E CA 0.884 56.966 56.400 -0.529 0.000 0.811 548 E CB -0.078 29.088 29.700 -0.889 0.000 0.746 548 E HN 0.271 nan 8.360 nan 0.000 0.466 549 I N 0.810 121.123 120.570 -0.428 0.000 2.142 549 I HA -0.282 3.885 4.170 -0.004 0.000 0.240 549 I C 2.331 178.294 176.117 -0.257 0.000 1.078 549 I CA 1.085 62.166 61.300 -0.364 0.000 1.343 549 I CB -0.171 37.419 38.000 -0.684 0.000 1.046 549 I HN 0.100 nan 8.210 nan 0.000 0.405 550 I N -0.162 120.250 120.570 -0.264 0.000 2.163 550 I HA -0.360 3.807 4.170 -0.004 0.000 0.243 550 I C 2.786 178.870 176.117 -0.056 0.000 1.085 550 I CA 1.609 62.822 61.300 -0.145 0.000 1.347 550 I CB -0.360 37.542 38.000 -0.162 0.000 1.044 550 I HN 0.222 nan 8.210 nan 0.000 0.408 551 S N 0.657 116.305 115.700 -0.087 0.000 2.368 551 S HA -0.248 4.219 4.470 -0.004 0.000 0.225 551 S C 1.922 176.509 174.600 -0.023 0.000 1.030 551 S CA 1.921 60.092 58.200 -0.047 0.000 0.999 551 S CB -0.349 62.805 63.200 -0.077 0.000 0.844 551 S HN 0.646 nan 8.310 nan 0.000 0.459 552 E N -0.869 119.320 120.200 -0.017 0.000 2.358 552 E HA -0.040 4.308 4.350 -0.004 0.000 0.195 552 E C 1.790 178.376 176.600 -0.023 0.000 1.010 552 E CA 1.008 57.427 56.400 0.031 0.000 0.856 552 E CB -0.459 29.323 29.700 0.137 0.000 0.795 552 E HN 0.549 nan 8.360 nan 0.000 0.504 553 C N 1.142 120.384 119.300 -0.097 0.000 2.563 553 C HA 0.185 4.643 4.460 -0.004 0.000 0.268 553 C C 2.219 177.196 174.990 -0.021 0.000 1.365 553 C CA -0.371 58.489 59.018 -0.262 0.000 1.754 553 C CB -0.373 27.153 27.740 -0.356 0.000 1.932 553 C HN 0.367 nan 8.230 nan 0.000 0.536 554 K N 1.908 122.323 120.400 0.024 0.000 2.077 554 K HA -0.208 4.110 4.320 -0.004 0.000 0.213 554 K C 1.965 178.611 176.600 0.077 0.000 1.051 554 K CA 2.258 58.583 56.287 0.064 0.000 0.929 554 K CB -0.488 32.040 32.500 0.045 0.000 0.715 554 K HN 0.652 nan 8.250 nan 0.000 0.451 555 S N -0.312 115.432 115.700 0.072 0.000 2.575 555 S HA 0.129 4.597 4.470 -0.004 0.000 0.215 555 S C 0.914 175.576 174.600 0.104 0.000 0.966 555 S CA -0.018 58.226 58.200 0.074 0.000 0.911 555 S CB 0.320 63.553 63.200 0.056 0.000 0.780 555 S HN 0.180 nan 8.310 nan 0.000 0.514 556 K N 0.828 121.326 120.400 0.163 0.000 2.619 556 K HA 0.445 4.763 4.320 -0.004 0.000 0.201 556 K C 0.167 176.941 176.600 0.291 0.000 1.090 556 K CA 0.017 56.437 56.287 0.222 0.000 1.063 556 K CB 1.265 33.921 32.500 0.261 0.000 0.810 556 K HN 0.422 nan 8.250 nan 0.000 0.506 557 G N 0.470 109.419 108.800 0.250 0.000 2.345 557 G HA2 -0.088 3.869 3.960 -0.004 0.000 0.310 557 G HA3 -0.088 3.869 3.960 -0.004 0.000 0.310 557 G C -0.751 174.272 174.900 0.206 0.000 1.476 557 G CA -0.755 44.450 45.100 0.175 0.000 0.978 557 G HN -0.053 nan 8.290 nan 0.000 0.656 558 N N -0.290 118.495 118.700 0.143 0.000 2.482 558 N HA 0.080 4.818 4.740 -0.004 0.000 0.179 558 N C 0.107 175.709 175.510 0.153 0.000 1.039 558 N CA 0.541 53.672 53.050 0.134 0.000 0.884 558 N CB 0.181 38.725 38.487 0.094 0.000 1.113 558 N HN 0.453 nan 8.380 nan 0.000 0.440 559 N N 0.684 119.485 118.700 0.168 0.000 2.372 559 N HA 0.406 5.144 4.740 -0.004 0.000 0.291 559 N C -0.771 174.870 175.510 0.219 0.000 1.024 559 N CA -0.267 52.880 53.050 0.161 0.000 0.873 559 N CB 2.142 40.797 38.487 0.280 0.000 1.206 559 N HN -0.001 nan 8.380 nan 0.000 0.486 560 I N 1.678 122.335 120.570 0.145 0.000 2.433 560 I HA 0.337 4.505 4.170 -0.004 0.000 0.292 560 I C -0.634 175.595 176.117 0.187 0.000 1.001 560 I CA -0.979 60.443 61.300 0.204 0.000 1.119 560 I CB 1.839 39.904 38.000 0.109 0.000 1.289 560 I HN 0.179 nan 8.210 nan 0.000 0.438 561 L N 8.018 129.404 121.223 0.272 0.000 2.313 561 L HA 0.630 4.967 4.340 -0.004 0.000 0.283 561 L C -0.995 175.990 176.870 0.192 0.000 1.013 561 L CA -0.067 54.926 54.840 0.256 0.000 0.816 561 L CB 1.198 43.426 42.059 0.281 0.000 1.236 561 L HN 0.430 nan 8.230 nan 0.000 0.419 562 I N 5.650 126.280 120.570 0.100 0.000 2.389 562 I HA 0.400 4.567 4.170 -0.004 0.000 0.288 562 I C -0.907 175.246 176.117 0.060 0.000 0.999 562 I CA -0.797 60.551 61.300 0.079 0.000 1.129 562 I CB 1.965 39.960 38.000 -0.010 0.000 1.288 562 I HN 0.263 nan 8.210 nan 0.000 0.444 563 V N 6.596 126.559 119.914 0.082 0.000 2.334 563 V HA 0.782 4.899 4.120 -0.004 0.000 0.281 563 V C 0.293 176.411 176.094 0.039 0.000 1.016 563 V CA 0.010 62.351 62.300 0.068 0.000 0.832 563 V CB 0.655 32.532 31.823 0.090 0.000 0.999 563 V HN 0.959 nan 8.190 nan 0.000 0.439 564 A N 4.229 127.053 122.820 0.007 0.000 3.972 564 A HA 0.709 5.026 4.320 -0.004 0.000 0.166 564 A C -0.465 177.020 177.584 -0.166 0.000 0.722 564 A CA -0.410 51.584 52.037 -0.071 0.000 1.045 564 A CB 0.978 20.034 19.000 0.093 0.000 1.949 564 A HN 0.671 nan 8.150 nan 0.000 0.853 565 H N -1.333 117.851 119.070 0.191 0.000 2.676 565 H HA 0.582 5.136 4.556 -0.003 0.000 0.352 565 H C 1.305 176.681 175.328 0.079 0.000 1.193 565 H CA -0.110 56.049 56.048 0.185 0.000 1.243 565 H CB 1.792 31.698 29.762 0.239 0.000 1.751 565 H HN 0.716 nan 8.280 nan 0.000 0.567 566 A N 0.986 123.876 122.820 0.117 0.000 1.917 566 A HA -0.251 4.066 4.320 -0.004 0.000 0.219 566 A C 2.339 179.991 177.584 0.114 0.000 1.182 566 A CA 2.560 54.611 52.037 0.023 0.000 0.633 566 A CB -0.930 18.019 19.000 -0.085 0.000 0.819 566 A HN 0.735 nan 8.150 nan 0.000 0.448 567 S N -0.448 115.426 115.700 0.290 0.000 2.402 567 S HA -0.114 4.353 4.470 -0.004 0.000 0.229 567 S C 1.943 176.841 174.600 0.496 0.000 1.021 567 S CA 1.437 59.910 58.200 0.455 0.000 0.974 567 S CB -0.670 63.028 63.200 0.831 0.000 0.800 567 S HN 0.489 nan 8.310 nan 0.000 0.484 568 S N 2.353 118.292 115.700 0.399 0.000 2.383 568 S HA 0.010 4.477 4.470 -0.004 0.000 0.229 568 S C 1.693 176.380 174.600 0.145 0.000 1.030 568 S CA 1.320 59.683 58.200 0.272 0.000 1.002 568 S CB -0.597 62.742 63.200 0.232 0.000 0.829 568 S HN 0.346 nan 8.310 nan 0.000 0.467 569 L N 1.443 122.731 121.223 0.108 0.000 2.083 569 L HA -0.073 4.265 4.340 -0.004 0.000 0.209 569 L C 2.558 179.460 176.870 0.054 0.000 1.083 569 L CA 1.442 56.306 54.840 0.041 0.000 0.752 569 L CB -0.461 41.603 42.059 0.009 0.000 0.899 569 L HN 0.141 nan 8.230 nan 0.000 0.433 570 E N -0.696 119.571 120.200 0.112 0.000 2.042 570 E HA -0.008 4.340 4.350 -0.004 0.000 0.189 570 E C 2.349 179.071 176.600 0.203 0.000 0.974 570 E CA 1.225 57.723 56.400 0.163 0.000 0.806 570 E CB -0.485 29.334 29.700 0.198 0.000 0.769 570 E HN 0.391 nan 8.360 nan 0.000 0.451 571 A N 0.690 123.689 122.820 0.300 0.000 1.930 571 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 571 A C 2.531 180.057 177.584 -0.097 0.000 1.175 571 A CA 1.340 53.402 52.037 0.041 0.000 0.627 571 A CB -0.810 18.124 19.000 -0.109 0.000 0.815 571 A HN 0.331 nan 8.150 nan 0.000 0.443 572 C N -0.702 118.572 119.300 -0.042 0.000 2.448 572 C HA 0.015 4.473 4.460 -0.004 0.000 0.280 572 C C 2.868 177.805 174.990 -0.089 0.000 1.398 572 C CA 1.507 60.479 59.018 -0.077 0.000 1.774 572 C CB -1.079 26.618 27.740 -0.071 0.000 1.888 572 C HN 0.807 nan 8.230 nan 0.000 0.519 573 T N -4.134 110.375 114.554 -0.076 0.000 2.971 573 T HA -0.022 4.325 4.350 -0.004 0.000 0.252 573 T C 1.653 176.294 174.700 -0.099 0.000 1.022 573 T CA 0.797 62.843 62.100 -0.091 0.000 0.980 573 T CB -0.704 68.129 68.868 -0.059 0.000 1.044 573 T HN 0.484 nan 8.240 nan 0.000 0.501 574 C N 2.093 121.330 119.300 -0.105 0.000 2.413 574 C HA -0.076 4.381 4.460 -0.004 0.000 0.278 574 C C 2.698 177.557 174.990 -0.219 0.000 1.224 574 C CA 1.565 60.514 59.018 -0.116 0.000 1.732 574 C CB -1.095 26.596 27.740 -0.082 0.000 2.050 574 C HN 0.674 nan 8.230 nan 0.000 0.463 575 Q N -0.454 119.090 119.800 -0.427 0.000 2.311 575 Q HA -0.025 4.312 4.340 -0.004 0.000 0.203 575 Q C 1.934 177.578 176.000 -0.593 0.000 0.954 575 Q CA 0.661 56.030 55.803 -0.723 0.000 0.885 575 Q CB -0.166 27.701 28.738 -1.451 0.000 0.963 575 Q HN 0.606 nan 8.270 nan 0.000 0.471 576 L N 0.756 121.790 121.223 -0.315 0.000 2.131 576 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 576 L C 1.624 178.532 176.870 0.063 0.000 1.092 576 L CA 1.802 56.631 54.840 -0.018 0.000 0.759 576 L CB 0.005 42.007 42.059 -0.096 0.000 0.903 576 L HN 0.162 nan 8.230 nan 0.000 0.435 577 Q N -1.029 118.770 119.800 -0.002 0.000 2.403 577 Q HA 0.205 4.542 4.340 -0.004 0.000 0.203 577 Q C 1.213 177.219 176.000 0.011 0.000 0.932 577 Q CA 0.531 56.361 55.803 0.044 0.000 0.945 577 Q CB 0.225 28.977 28.738 0.024 0.000 1.045 577 Q HN 0.567 nan 8.270 nan 0.000 0.511 578 G N 0.925 109.700 108.800 -0.042 0.000 2.143 578 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.248 578 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.248 578 G C -0.012 174.851 174.900 -0.063 0.000 0.991 578 G CA -0.044 45.026 45.100 -0.051 0.000 0.689 578 G HN 0.232 nan 8.290 nan 0.000 0.522 579 L N 0.129 121.305 121.223 -0.079 0.000 2.439 579 L HA 0.689 5.026 4.340 -0.004 0.000 0.259 579 L C 1.129 177.943 176.870 -0.093 0.000 1.129 579 L CA -0.578 54.224 54.840 -0.064 0.000 0.803 579 L CB 1.331 43.364 42.059 -0.044 0.000 1.161 579 L HN 0.167 nan 8.230 nan 0.000 0.462 580 S N 0.604 116.265 115.700 -0.064 0.000 2.565 580 S HA 0.434 4.902 4.470 -0.004 0.000 0.274 580 S C -2.162 172.403 174.600 -0.058 0.000 1.309 580 S CA -1.168 56.990 58.200 -0.070 0.000 1.043 580 S CB 0.833 64.008 63.200 -0.041 0.000 0.939 580 S HN 0.336 nan 8.310 nan 0.000 0.504 581 P HA 0.278 nan 4.420 nan 0.000 0.273 581 P C -1.039 176.282 177.300 0.034 0.000 1.250 581 P CA -0.416 62.665 63.100 -0.032 0.000 0.793 581 P CB 0.354 31.997 31.700 -0.095 0.000 1.011 582 Q N 0.169 120.033 119.800 0.106 0.000 2.241 582 Q HA 0.387 4.725 4.340 -0.004 0.000 0.262 582 Q C 0.024 176.080 176.000 0.095 0.000 1.014 582 Q CA -0.996 54.866 55.803 0.098 0.000 0.885 582 Q CB 0.420 29.235 28.738 0.129 0.000 1.311 582 Q HN 0.389 nan 8.270 nan 0.000 0.461 583 N N -0.353 118.349 118.700 0.005 0.000 2.297 583 N HA -0.081 4.657 4.740 -0.004 0.000 0.232 583 N C 0.467 175.745 175.510 -0.386 0.000 1.311 583 N CA 0.321 53.294 53.050 -0.129 0.000 0.897 583 N CB 0.223 38.664 38.487 -0.077 0.000 1.137 583 N HN 0.699 nan 8.380 nan 0.000 0.449 584 S N -1.254 113.990 115.700 -0.759 0.000 2.442 584 S HA -0.116 4.352 4.470 -0.004 0.000 0.236 584 S C 1.458 175.973 174.600 -0.142 0.000 1.007 584 S CA 0.509 58.162 58.200 -0.912 0.000 0.965 584 S CB -0.220 62.521 63.200 -0.765 0.000 0.773 584 S HN 0.466 nan 8.310 nan 0.000 0.504 585 K N 1.576 121.932 120.400 -0.073 0.000 2.001 585 K HA -0.047 4.271 4.320 -0.004 0.000 0.208 585 K C 1.680 178.312 176.600 0.053 0.000 1.048 585 K CA 1.581 57.885 56.287 0.027 0.000 0.932 585 K CB -0.746 31.762 32.500 0.013 0.000 0.715 585 K HN 0.400 nan 8.250 nan 0.000 0.437 586 D N 0.179 120.604 120.400 0.042 0.000 2.117 586 D HA -0.166 4.472 4.640 -0.004 0.000 0.197 586 D C 1.780 178.146 176.300 0.111 0.000 0.987 586 D CA 0.723 54.760 54.000 0.061 0.000 0.829 586 D CB -0.377 40.458 40.800 0.057 0.000 0.961 586 D HN 0.102 nan 8.370 nan 0.000 0.460 587 F N 1.720 121.670 119.950 0.001 0.000 2.069 587 F HA -0.246 4.279 4.527 -0.004 0.000 0.298 587 F C 2.259 178.146 175.800 0.144 0.000 1.113 587 F CA 1.180 59.230 58.000 0.084 0.000 1.214 587 F CB -0.431 38.632 39.000 0.105 0.000 0.978 587 F HN -0.214 nan 8.300 nan 0.000 0.474 588 V N 1.699 121.733 119.914 0.200 0.000 2.392 588 V HA -0.351 3.767 4.120 -0.004 0.000 0.249 588 V C 2.542 178.619 176.094 -0.029 0.000 1.059 588 V CA 2.244 64.629 62.300 0.141 0.000 1.051 588 V CB -1.080 30.921 31.823 0.296 0.000 0.658 588 V HN 0.617 nan 8.190 nan 0.000 0.455 589 Q N -0.359 119.434 119.800 -0.013 0.000 2.119 589 Q HA -0.195 4.143 4.340 -0.004 0.000 0.201 589 Q C 2.148 178.103 176.000 -0.076 0.000 0.972 589 Q CA 1.926 57.706 55.803 -0.038 0.000 0.847 589 Q CB -0.218 28.514 28.738 -0.011 0.000 0.903 589 Q HN 0.567 nan 8.270 nan 0.000 0.433 590 M N 0.422 119.965 119.600 -0.095 0.000 2.175 590 M HA -0.101 4.376 4.480 -0.004 0.000 0.264 590 M C 2.230 178.431 176.300 -0.165 0.000 1.063 590 M CA 0.986 56.220 55.300 -0.109 0.000 1.119 590 M CB -0.023 32.526 32.600 -0.085 0.000 1.377 590 M HN 0.071 nan 8.290 nan 0.000 0.415 591 V N 0.267 120.022 119.914 -0.266 0.000 2.490 591 V HA -0.240 3.877 4.120 -0.004 0.000 0.250 591 V C 2.119 178.095 176.094 -0.196 0.000 1.061 591 V CA 1.652 63.795 62.300 -0.262 0.000 1.064 591 V CB -0.808 30.817 31.823 -0.330 0.000 0.670 591 V HN 0.444 nan 8.190 nan 0.000 0.461 592 R N -0.027 120.369 120.500 -0.174 0.000 2.280 592 R HA -0.056 4.281 4.340 -0.004 0.000 0.207 592 R C 2.086 178.302 176.300 -0.141 0.000 1.043 592 R CA 0.635 56.638 56.100 -0.161 0.000 1.006 592 R CB -0.139 30.081 30.300 -0.134 0.000 0.885 592 R HN 0.544 nan 8.270 nan 0.000 0.467 593 K N 0.280 120.607 120.400 -0.122 0.000 2.366 593 K HA 0.058 4.376 4.320 -0.004 0.000 0.198 593 K C 0.412 176.948 176.600 -0.108 0.000 1.044 593 K CA 0.519 56.747 56.287 -0.099 0.000 0.973 593 K CB 0.280 32.737 32.500 -0.073 0.000 0.767 593 K HN 0.131 nan 8.250 nan 0.000 0.475 594 I N 4.344 124.834 120.570 -0.133 0.000 2.337 594 I HA 0.100 4.268 4.170 -0.004 0.000 0.291 594 I C -1.912 174.087 176.117 -0.196 0.000 1.046 594 I CA -2.213 59.008 61.300 -0.132 0.000 1.324 594 I CB 0.500 38.428 38.000 -0.120 0.000 1.409 594 I HN -0.062 nan 8.210 nan 0.000 0.494 595 P HA 0.067 nan 4.420 nan 0.000 0.274 595 P C -0.939 176.232 177.300 -0.214 0.000 1.256 595 P CA -0.294 62.688 63.100 -0.197 0.000 0.795 595 P CB 0.414 32.060 31.700 -0.089 0.000 1.038 596 Y N 0.156 120.414 120.300 -0.070 0.000 2.712 596 Y HA -0.031 4.516 4.550 -0.004 0.000 0.333 596 Y C 1.791 177.687 175.900 -0.007 0.000 1.225 596 Y CA 0.545 58.614 58.100 -0.052 0.000 1.499 596 Y CB -0.175 38.290 38.460 0.008 0.000 1.288 596 Y HN 0.170 nan 8.280 nan 0.000 0.575 597 L N 1.201 122.519 121.223 0.157 0.000 4.429 597 L HA -0.204 4.134 4.340 -0.004 0.000 0.422 597 L C 0.983 177.938 176.870 0.142 0.000 1.149 597 L CA 1.218 56.146 54.840 0.147 0.000 0.972 597 L CB -1.996 40.157 42.059 0.157 0.000 2.059 597 L HN 0.977 nan 8.230 nan 0.000 0.870 598 G N -0.102 108.743 108.800 0.076 0.000 2.265 598 G HA2 0.145 4.103 3.960 -0.004 0.000 0.240 598 G HA3 0.145 4.103 3.960 -0.004 0.000 0.240 598 G C -0.686 174.302 174.900 0.146 0.000 1.270 598 G CA 0.031 45.177 45.100 0.077 0.000 0.901 598 G HN 0.237 nan 8.290 nan 0.000 0.507 599 F N 3.719 123.678 119.950 0.014 0.000 2.562 599 F HA 0.496 5.023 4.527 -0.001 0.000 0.319 599 F C 0.310 176.147 175.800 0.062 0.000 1.154 599 F CA -1.095 56.928 58.000 0.038 0.000 0.931 599 F CB 1.297 40.307 39.000 0.016 0.000 1.198 599 F HN 0.790 nan 8.300 nan 0.000 0.444 600 C N 2.675 121.904 119.300 -0.118 0.000 2.779 600 C HA 0.982 5.440 4.460 -0.004 0.000 0.314 600 C C -0.601 174.393 174.990 0.006 0.000 1.231 600 C CA -0.511 58.519 59.018 0.020 0.000 1.652 600 C CB 1.034 28.783 27.740 0.016 0.000 2.198 600 C HN 0.957 nan 8.230 nan 0.000 0.483 601 S N 0.144 115.944 115.700 0.167 0.000 2.548 601 S HA 0.843 5.310 4.470 -0.004 0.000 0.286 601 S C -0.870 173.808 174.600 0.130 0.000 1.098 601 S CA -0.493 57.850 58.200 0.238 0.000 0.930 601 S CB 0.864 64.386 63.200 0.537 0.000 1.070 601 S HN 1.103 nan 8.310 nan 0.000 0.480 602 C N 1.075 120.425 119.300 0.083 0.000 2.707 602 C HA 0.785 5.243 4.460 -0.004 0.000 0.313 602 C C -0.172 174.959 174.990 0.235 0.000 1.209 602 C CA -0.552 58.579 59.018 0.188 0.000 1.635 602 C CB 1.389 29.303 27.740 0.291 0.000 2.206 602 C HN 1.039 nan 8.230 nan 0.000 0.485 603 E N 0.712 121.022 120.200 0.185 0.000 2.248 603 E HA 0.294 4.642 4.350 -0.004 0.000 0.267 603 E C -0.970 175.443 176.600 -0.311 0.000 0.877 603 E CA -0.302 56.090 56.400 -0.012 0.000 0.759 603 E CB 1.382 31.058 29.700 -0.041 0.000 1.182 603 E HN 0.735 nan 8.360 nan 0.000 0.418 604 E N 3.987 123.601 120.200 -0.977 0.000 2.366 604 E HA 0.053 4.400 4.350 -0.004 0.000 0.266 604 E C -0.781 175.438 176.600 -0.636 0.000 1.015 604 E CA -0.191 55.344 56.400 -1.441 0.000 0.906 604 E CB 0.518 29.183 29.700 -1.725 0.000 0.979 604 E HN 0.431 nan 8.360 nan 0.000 0.443 605 L N 6.331 127.274 121.223 -0.468 0.000 2.312 605 L HA 0.260 4.597 4.340 -0.004 0.000 0.287 605 L C 1.277 178.019 176.870 -0.213 0.000 1.091 605 L CA 0.090 54.782 54.840 -0.247 0.000 0.846 605 L CB 0.060 42.031 42.059 -0.147 0.000 1.219 605 L HN 1.041 nan 8.230 nan 0.000 0.439 606 G N 3.078 111.768 108.800 -0.184 0.000 2.634 606 G HA2 -0.441 3.517 3.960 -0.004 0.000 0.318 606 G HA3 -0.441 3.517 3.960 -0.004 0.000 0.318 606 G C 0.627 175.443 174.900 -0.140 0.000 1.207 606 G CA 0.942 45.964 45.100 -0.131 0.000 0.987 606 G HN 0.680 nan 8.290 nan 0.000 0.547 607 E N -0.195 119.948 120.200 -0.095 0.000 2.156 607 E HA 0.199 4.547 4.350 -0.004 0.000 0.225 607 E C 2.398 178.955 176.600 -0.071 0.000 0.906 607 E CA 2.902 59.257 56.400 -0.075 0.000 0.988 607 E CB -0.765 28.913 29.700 -0.037 0.000 1.151 607 E HN 2.065 nan 8.360 nan 0.000 0.504 608 T N -2.999 111.536 114.554 -0.031 0.000 10.334 608 T HA -0.351 3.996 4.350 -0.004 0.000 0.417 608 T C 1.673 176.406 174.700 0.054 0.000 1.453 608 T CA 2.995 65.096 62.100 0.001 0.000 2.443 608 T CB -2.599 66.261 68.868 -0.013 0.000 2.935 608 T HN 1.577 nan 8.240 nan 0.000 1.124 609 G N 1.590 110.438 108.800 0.079 0.000 2.187 609 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.261 609 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.261 609 G C 0.063 175.167 174.900 0.340 0.000 1.000 609 G CA 0.508 45.752 45.100 0.239 0.000 0.718 609 G HN 1.124 nan 8.290 nan 0.000 0.519 610 I N -0.301 120.382 120.570 0.189 0.000 2.336 610 I HA 0.537 4.704 4.170 -0.004 0.000 0.292 610 I C -0.045 176.158 176.117 0.144 0.000 0.991 610 I CA -0.948 60.472 61.300 0.201 0.000 1.227 610 I CB 0.795 38.844 38.000 0.082 0.000 1.366 610 I HN 0.066 nan 8.210 nan 0.000 0.466 611 W N 5.264 126.558 121.300 -0.010 0.000 2.627 611 W HA 0.522 5.179 4.660 -0.005 0.000 0.339 611 W C -0.257 176.250 176.519 -0.020 0.000 1.058 611 W CA -0.568 56.765 57.345 -0.020 0.000 1.223 611 W CB 1.168 30.611 29.460 -0.029 0.000 1.389 611 W HN 0.343 nan 8.180 nan 0.000 0.541 612 Q N 2.438 122.330 119.800 0.154 0.000 2.342 612 Q HA 0.637 4.975 4.340 -0.004 0.000 0.267 612 Q C -1.137 174.925 176.000 0.104 0.000 1.038 612 Q CA -0.836 55.024 55.803 0.095 0.000 0.832 612 Q CB 1.823 30.583 28.738 0.038 0.000 1.323 612 Q HN 0.573 nan 8.270 nan 0.000 0.448 613 L N 2.877 124.151 121.223 0.085 0.000 2.456 613 L HA 0.267 4.605 4.340 -0.004 0.000 0.272 613 L C 0.189 177.109 176.870 0.083 0.000 1.189 613 L CA 0.334 55.225 54.840 0.084 0.000 0.846 613 L CB 0.821 42.919 42.059 0.065 0.000 1.111 613 L HN 0.953 nan 8.230 nan 0.000 0.475 614 T N -1.855 112.762 114.554 0.105 0.000 2.916 614 T HA 0.344 4.692 4.350 -0.004 0.000 0.292 614 T C -0.679 174.096 174.700 0.125 0.000 1.064 614 T CA -1.134 61.031 62.100 0.108 0.000 1.011 614 T CB 1.784 70.727 68.868 0.126 0.000 1.152 614 T HN 0.299 nan 8.240 nan 0.000 0.510 615 D N 2.931 123.397 120.400 0.109 0.000 2.390 615 D HA 0.285 4.923 4.640 -0.004 0.000 0.249 615 D C -2.091 174.300 176.300 0.151 0.000 1.144 615 D CA -0.679 53.386 54.000 0.108 0.000 0.880 615 D CB 1.003 41.849 40.800 0.076 0.000 1.182 615 D HN 0.353 nan 8.370 nan 0.000 0.451 616 P HA 0.071 nan 4.420 nan 0.000 0.269 616 P C -1.706 175.667 177.300 0.122 0.000 1.215 616 P CA -0.922 62.318 63.100 0.234 0.000 0.780 616 P CB 0.156 32.010 31.700 0.258 0.000 0.898 617 P HA 0.021 nan 4.420 nan 0.000 0.237 617 P C 0.206 177.443 177.300 -0.105 0.000 1.178 617 P CA 0.933 64.028 63.100 -0.009 0.000 0.766 617 P CB 0.089 31.754 31.700 -0.059 0.000 0.876 618 I N -4.508 115.961 120.570 -0.168 0.000 3.145 618 I HA 0.421 4.588 4.170 -0.004 0.000 0.313 618 I C -0.438 175.595 176.117 -0.139 0.000 1.122 618 I CA -1.913 59.260 61.300 -0.212 0.000 0.987 618 I CB 1.674 39.436 38.000 -0.397 0.000 1.236 618 I HN -0.384 nan 8.210 nan 0.000 0.453 619 L N 2.493 123.647 121.223 -0.115 0.000 2.453 619 L HA 0.468 4.805 4.340 -0.004 0.000 0.261 619 L C -1.855 174.976 176.870 -0.064 0.000 1.179 619 L CA -1.549 53.252 54.840 -0.064 0.000 0.813 619 L CB 0.132 42.163 42.059 -0.047 0.000 1.110 619 L HN 0.540 nan 8.230 nan 0.000 0.466 620 P HA 0.225 nan 4.420 nan 0.000 0.274 620 P C -1.256 176.044 177.300 0.000 0.000 1.256 620 P CA -0.520 62.578 63.100 -0.004 0.000 0.795 620 P CB 1.307 33.013 31.700 0.011 0.000 1.038 621 L N 0.626 121.861 121.223 0.020 0.000 2.349 621 L HA 0.546 4.884 4.340 -0.004 0.000 0.278 621 L C -0.957 175.941 176.870 0.046 0.000 0.996 621 L CA 0.140 55.009 54.840 0.048 0.000 0.825 621 L CB 1.597 43.702 42.059 0.076 0.000 1.243 621 L HN 0.345 nan 8.230 nan 0.000 0.412 622 T N 4.066 118.650 114.554 0.050 0.000 2.928 622 T HA 0.696 5.044 4.350 -0.004 0.000 0.296 622 T C -1.264 173.475 174.700 0.066 0.000 1.000 622 T CA -0.449 61.652 62.100 0.002 0.000 0.989 622 T CB 1.038 69.903 68.868 -0.006 0.000 1.005 622 T HN 0.857 nan 8.240 nan 0.000 0.442 623 H N -0.176 118.906 119.070 0.020 0.000 2.985 623 H HA 0.822 5.376 4.556 -0.003 0.000 0.360 623 H C 0.118 175.440 175.328 -0.009 0.000 1.221 623 H CA -1.150 54.901 56.048 0.005 0.000 1.121 623 H CB 0.847 30.615 29.762 0.010 0.000 1.854 623 H HN 0.766 nan 8.280 nan 0.000 0.551 624 G N -0.121 108.748 108.800 0.114 0.000 2.537 624 G HA2 0.529 4.487 3.960 -0.004 0.000 0.297 624 G HA3 0.529 4.487 3.960 -0.004 0.000 0.297 624 G C -2.305 172.656 174.900 0.101 0.000 1.310 624 G CA -1.676 43.450 45.100 0.043 0.000 1.027 624 G HN 0.711 nan 8.290 nan 0.000 0.505 625 P HA 0.221 nan 4.420 nan 0.000 0.278 625 P C 0.705 177.963 177.300 -0.071 0.000 1.266 625 P CA -0.275 62.806 63.100 -0.032 0.000 0.807 625 P CB 1.308 32.981 31.700 -0.045 0.000 1.094 626 T N -0.967 113.512 114.554 -0.124 0.000 2.833 626 T HA 0.093 4.440 4.350 -0.004 0.000 0.269 626 T C 1.055 175.715 174.700 -0.067 0.000 1.054 626 T CA 1.896 63.925 62.100 -0.117 0.000 1.135 626 T CB -1.247 67.537 68.868 -0.139 0.000 0.869 626 T HN 0.880 nan 8.240 nan 0.000 0.466 627 G N -0.098 108.667 108.800 -0.058 0.000 2.562 627 G HA2 0.248 4.206 3.960 -0.004 0.000 0.250 627 G HA3 0.248 4.206 3.960 -0.004 0.000 0.250 627 G C 0.740 175.623 174.900 -0.029 0.000 1.269 627 G CA -0.180 44.897 45.100 -0.038 0.000 0.919 627 G HN 1.802 nan 8.290 nan 0.000 0.574 628 G N 0.000 108.788 108.800 -0.020 0.000 5.446 628 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 628 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 628 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 628 G HN 0.000 nan 8.290 nan 0.000 0.925