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_A 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 HGPTGGFNWR E 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 0.000 176.291 176.300 -0.015 0.000 0.893 373 R CA 0.000 56.067 56.100 -0.054 0.000 0.921 373 R CB 0.000 30.303 30.300 0.005 0.000 0.687 374 C N 2.348 121.646 119.300 -0.003 0.000 2.456 374 C HA 0.737 5.209 4.460 0.021 0.000 0.325 374 C C -0.473 174.325 174.990 -0.321 0.000 1.217 374 C CA -0.701 58.217 59.018 -0.166 0.000 1.687 374 C CB 1.221 28.666 27.740 -0.492 0.000 2.270 374 C HN 0.448 nan 8.230 nan 0.000 0.499 375 L N 3.674 124.728 121.223 -0.280 0.000 2.325 375 L HA 0.732 5.084 4.340 0.021 0.000 0.281 375 L C -1.325 175.293 176.870 -0.420 0.000 1.004 375 L CA 0.127 54.735 54.840 -0.387 0.000 0.823 375 L CB 0.251 42.070 42.059 -0.400 0.000 1.236 375 L HN 0.515 nan 8.230 nan 0.000 0.415 376 F N 4.872 124.788 119.950 -0.057 0.000 2.436 376 F HA 0.674 5.213 4.527 0.020 0.000 0.340 376 F C -0.042 175.548 175.800 -0.350 0.000 1.113 376 F CA -0.971 56.879 58.000 -0.250 0.000 1.022 376 F CB 1.778 40.652 39.000 -0.210 0.000 1.128 376 F HN 0.104 nan 8.300 nan 0.000 0.466 377 V N 2.831 122.583 119.914 -0.270 0.000 2.531 377 V HA 0.611 4.743 4.120 0.021 0.000 0.301 377 V C -0.374 175.527 176.094 -0.323 0.000 1.034 377 V CA -0.867 61.303 62.300 -0.216 0.000 0.865 377 V CB 1.583 33.334 31.823 -0.119 0.000 0.995 377 V HN 1.065 nan 8.190 nan 0.000 0.424 378 C N 3.528 122.698 119.300 -0.216 0.000 2.971 378 C HA 0.872 5.345 4.460 0.021 0.000 0.310 378 C C -0.248 174.726 174.990 -0.027 0.000 1.285 378 C CA -1.121 57.828 59.018 -0.115 0.000 1.593 378 C CB 1.817 29.540 27.740 -0.028 0.000 2.076 378 C HN 1.019 nan 8.230 nan 0.000 0.472 379 R N 0.709 121.198 120.500 -0.018 0.000 2.459 379 R HA 0.477 4.829 4.340 0.021 0.000 0.281 379 R C 0.389 176.652 176.300 -0.061 0.000 1.050 379 R CA -0.124 55.919 56.100 -0.095 0.000 1.055 379 R CB 0.596 30.801 30.300 -0.159 0.000 1.045 379 R HN 1.053 nan 8.270 nan 0.000 0.495 380 H N 0.697 119.805 119.070 0.063 0.000 2.871 380 H HA 0.240 4.809 4.556 0.021 0.000 0.377 380 H C 0.490 175.897 175.328 0.131 0.000 1.307 380 H CA -0.011 56.077 56.048 0.066 0.000 1.449 380 H CB 0.116 29.889 29.762 0.018 0.000 1.452 380 H HN 0.720 nan 8.280 nan 0.000 0.619 381 G N -0.803 108.141 108.800 0.241 0.000 2.588 381 G HA2 0.136 4.109 3.960 0.021 0.000 0.281 381 G HA3 0.136 4.109 3.960 0.021 0.000 0.281 381 G C -0.619 174.121 174.900 -0.268 0.000 1.236 381 G CA -0.653 44.477 45.100 0.049 0.000 0.969 381 G HN 0.917 nan 8.290 nan 0.000 0.504 382 E N -0.356 119.418 120.200 -0.709 0.000 2.529 382 E HA 0.024 4.386 4.350 0.021 0.000 0.259 382 E C 0.130 176.432 176.600 -0.496 0.000 0.966 382 E CA 0.216 55.892 56.400 -1.206 0.000 0.937 382 E CB 0.362 29.727 29.700 -0.559 0.000 0.923 382 E HN 0.267 nan 8.360 nan 0.000 0.468 383 R N 4.388 124.674 120.500 -0.357 0.000 2.349 383 R HA 0.158 4.510 4.340 0.021 0.000 0.299 383 R C 1.395 177.586 176.300 -0.181 0.000 1.027 383 R CA -0.651 55.350 56.100 -0.165 0.000 0.958 383 R CB 0.718 30.996 30.300 -0.036 0.000 1.047 383 R HN 0.666 nan 8.270 nan 0.000 0.468 384 M N 1.898 121.336 119.600 -0.269 0.000 2.149 384 M HA -0.173 4.319 4.480 0.021 0.000 0.261 384 M C 1.118 177.178 176.300 -0.401 0.000 1.064 384 M CA 1.800 56.874 55.300 -0.376 0.000 1.102 384 M CB -0.634 31.436 32.600 -0.883 0.000 1.369 384 M HN 0.645 nan 8.290 nan 0.000 0.408 385 D N -0.583 119.573 120.400 -0.408 0.000 2.363 385 D HA -0.031 4.621 4.640 0.021 0.000 0.220 385 D C 1.816 178.127 176.300 0.018 0.000 0.994 385 D CA 0.484 54.419 54.000 -0.109 0.000 0.890 385 D CB -0.656 40.225 40.800 0.135 0.000 0.906 385 D HN 0.186 nan 8.370 nan 0.000 0.530 386 V N 0.441 120.342 119.914 -0.023 0.000 2.300 386 V HA -0.152 3.980 4.120 0.021 0.000 0.241 386 V C 2.756 178.808 176.094 -0.070 0.000 1.034 386 V CA 0.924 63.228 62.300 0.006 0.000 1.021 386 V CB -0.238 31.636 31.823 0.085 0.000 0.662 386 V HN 0.082 nan 8.190 nan 0.000 0.458 387 V N -0.520 119.276 119.914 -0.197 0.000 2.287 387 V HA -0.218 3.915 4.120 0.021 0.000 0.248 387 V C 1.949 177.710 176.094 -0.555 0.000 1.053 387 V CA 2.156 64.167 62.300 -0.481 0.000 1.027 387 V CB -0.681 30.624 31.823 -0.864 0.000 0.646 387 V HN 0.516 nan 8.190 nan 0.000 0.447 388 F N 0.018 119.981 119.950 0.022 0.000 2.678 388 F HA 0.588 5.127 4.527 0.021 0.000 0.305 388 F C 1.337 177.247 175.800 0.183 0.000 1.090 388 F CA 0.215 58.277 58.000 0.105 0.000 1.272 388 F CB -0.215 38.863 39.000 0.131 0.000 1.060 388 F HN 0.279 nan 8.300 nan 0.000 0.576 389 G N 0.702 109.643 108.800 0.234 0.000 2.829 389 G HA2 -0.274 3.698 3.960 0.021 0.000 0.628 389 G HA3 -0.274 3.698 3.960 0.021 0.000 0.628 389 G C 0.862 175.920 174.900 0.264 0.000 1.412 389 G CA -0.117 45.108 45.100 0.208 0.000 0.864 389 G HN 0.149 nan 8.290 nan 0.000 0.544 390 K N -0.664 119.772 120.400 0.060 0.000 2.089 390 K HA -0.155 4.177 4.320 0.021 0.000 0.210 390 K C 1.644 178.116 176.600 -0.215 0.000 1.048 390 K CA 2.339 58.534 56.287 -0.154 0.000 0.926 390 K CB -0.258 31.899 32.500 -0.571 0.000 0.714 390 K HN 0.568 nan 8.250 nan 0.000 0.448 391 Y N 0.711 121.132 120.300 0.201 0.000 2.596 391 Y HA -0.018 4.544 4.550 0.021 0.000 0.316 391 Y C 1.481 177.461 175.900 0.133 0.000 1.156 391 Y CA -0.475 57.692 58.100 0.110 0.000 1.300 391 Y CB -0.781 37.727 38.460 0.080 0.000 1.130 391 Y HN 0.276 nan 8.280 nan 0.000 0.518 392 W N -0.391 121.030 121.300 0.202 0.000 2.364 392 W HA -0.176 4.491 4.660 0.013 0.000 0.281 392 W C 0.626 177.256 176.519 0.186 0.000 1.219 392 W CA 0.761 58.221 57.345 0.192 0.000 1.220 392 W CB -1.069 28.519 29.460 0.212 0.000 1.127 392 W HN 0.232 nan 8.180 nan 0.000 0.556 393 L N 1.482 122.302 121.223 -0.672 0.000 2.093 393 L HA -0.210 4.142 4.340 0.021 0.000 0.208 393 L C 3.100 179.923 176.870 -0.079 0.000 1.085 393 L CA 1.917 56.450 54.840 -0.511 0.000 0.755 393 L CB -0.989 40.807 42.059 -0.437 0.000 0.904 393 L HN 0.029 nan 8.230 nan 0.000 0.435 394 S N -0.688 115.016 115.700 0.007 0.000 2.399 394 S HA -0.208 4.275 4.470 0.021 0.000 0.231 394 S C 1.918 176.534 174.600 0.026 0.000 1.022 394 S CA 1.247 59.480 58.200 0.056 0.000 0.983 394 S CB -0.002 63.263 63.200 0.110 0.000 0.803 394 S HN 0.445 nan 8.310 nan 0.000 0.480 395 Q N -0.180 119.649 119.800 0.048 0.000 2.046 395 Q HA -0.084 4.269 4.340 0.021 0.000 0.200 395 Q C 2.545 178.499 176.000 -0.078 0.000 0.975 395 Q CA 1.767 57.580 55.803 0.017 0.000 0.836 395 Q CB -0.250 28.528 28.738 0.066 0.000 0.896 395 Q HN 0.900 nan 8.270 nan 0.000 0.428 396 C N -2.226 117.016 119.300 -0.097 0.000 3.070 396 C HA 0.426 4.898 4.460 0.021 0.000 0.280 396 C C 0.246 174.931 174.990 -0.509 0.000 1.264 396 C CA -0.958 57.877 59.018 -0.306 0.000 1.690 396 C CB -0.715 26.833 27.740 -0.321 0.000 2.049 396 C HN 0.009 nan 8.230 nan 0.000 0.636 397 F N 3.226 122.979 119.950 -0.329 0.000 2.458 397 F HA 0.501 5.036 4.527 0.012 0.000 0.336 397 F C 0.473 176.027 175.800 -0.410 0.000 1.114 397 F CA -0.592 57.105 58.000 -0.504 0.000 0.987 397 F CB 1.033 39.309 39.000 -1.207 0.000 1.130 397 F HN 0.167 nan 8.300 nan 0.000 0.458 398 D N 1.932 122.259 120.400 -0.121 0.000 2.433 398 D HA 0.291 4.943 4.640 0.021 0.000 0.255 398 D C 1.092 177.392 176.300 -0.000 0.000 1.226 398 D CA -0.343 53.622 54.000 -0.059 0.000 1.015 398 D CB 0.547 41.319 40.800 -0.047 0.000 1.091 398 D HN 0.505 nan 8.370 nan 0.000 0.527 399 A N -0.122 122.725 122.820 0.045 0.000 1.978 399 A HA -0.191 4.141 4.320 0.021 0.000 0.220 399 A C 1.871 179.539 177.584 0.139 0.000 1.170 399 A CA 1.343 53.442 52.037 0.102 0.000 0.636 399 A CB -0.661 18.382 19.000 0.071 0.000 0.810 399 A HN 0.590 nan 8.150 nan 0.000 0.448 400 K N -1.529 118.935 120.400 0.107 0.000 2.487 400 K HA 0.192 4.524 4.320 0.021 0.000 0.192 400 K C 0.993 177.701 176.600 0.179 0.000 1.027 400 K CA 0.464 56.824 56.287 0.121 0.000 1.054 400 K CB -0.070 32.479 32.500 0.081 0.000 0.824 400 K HN 0.667 nan 8.250 nan 0.000 0.510 401 G N 2.260 111.185 108.800 0.209 0.000 2.136 401 G HA2 -0.292 3.680 3.960 0.021 0.000 0.242 401 G HA3 -0.292 3.680 3.960 0.021 0.000 0.242 401 G C -0.327 174.775 174.900 0.337 0.000 0.989 401 G CA -0.199 45.083 45.100 0.303 0.000 0.682 401 G HN 0.264 nan 8.290 nan 0.000 0.522 402 R N -0.526 120.080 120.500 0.177 0.000 2.340 402 R HA 0.402 4.755 4.340 0.021 0.000 0.300 402 R C -0.043 176.233 176.300 -0.040 0.000 1.069 402 R CA -0.658 55.508 56.100 0.109 0.000 0.984 402 R CB 0.673 30.995 30.300 0.036 0.000 1.003 402 R HN 0.302 nan 8.270 nan 0.000 0.459 403 Y N 4.344 124.470 120.300 -0.291 0.000 2.365 403 Y HA 0.305 4.874 4.550 0.032 0.000 0.340 403 Y C -0.501 175.162 175.900 -0.395 0.000 1.016 403 Y CA -0.418 57.251 58.100 -0.717 0.000 1.196 403 Y CB 0.491 38.550 38.460 -0.669 0.000 1.167 403 Y HN 0.454 nan 8.280 nan 0.000 0.509 404 I N 8.645 128.680 120.570 -0.892 0.000 2.517 404 I HA 0.306 4.488 4.170 0.021 0.000 0.280 404 I C -0.640 175.011 176.117 -0.776 0.000 1.061 404 I CA -0.923 59.993 61.300 -0.640 0.000 1.091 404 I CB 0.991 38.783 38.000 -0.346 0.000 1.205 404 I HN 0.597 nan 8.210 nan 0.000 0.459 405 R N 2.988 122.979 120.500 -0.849 0.000 2.641 405 R HA 0.339 4.691 4.340 0.021 0.000 0.269 405 R C 0.225 176.291 176.300 -0.391 0.000 1.074 405 R CA -0.110 55.581 56.100 -0.682 0.000 1.133 405 R CB 0.436 30.445 30.300 -0.486 0.000 1.029 405 R HN 0.621 nan 8.270 nan 0.000 0.488 406 T N -2.403 111.949 114.554 -0.336 0.000 3.091 406 T HA 0.186 4.548 4.350 0.021 0.000 0.277 406 T C 0.083 174.684 174.700 -0.165 0.000 0.996 406 T CA -0.585 61.386 62.100 -0.216 0.000 0.897 406 T CB -0.100 68.660 68.868 -0.179 0.000 1.109 406 T HN 0.667 nan 8.240 nan 0.000 0.534 407 N N 0.494 119.074 118.700 -0.200 0.000 2.367 407 N HA 0.295 5.047 4.740 0.021 0.000 0.278 407 N C 0.245 175.719 175.510 -0.061 0.000 1.117 407 N CA -0.476 52.524 53.050 -0.084 0.000 0.867 407 N CB 1.968 40.437 38.487 -0.031 0.000 1.649 407 N HN 0.027 nan 8.380 nan 0.000 0.479 408 L N 1.471 122.697 121.223 0.006 0.000 2.353 408 L HA -0.060 4.293 4.340 0.021 0.000 0.220 408 L C 1.568 178.476 176.870 0.063 0.000 1.133 408 L CA 0.789 55.636 54.840 0.012 0.000 0.798 408 L CB -0.334 41.756 42.059 0.053 0.000 0.922 408 L HN 0.502 nan 8.230 nan 0.000 0.445 409 N N -0.035 118.745 118.700 0.133 0.000 2.398 409 N HA 0.044 4.796 4.740 0.021 0.000 0.188 409 N C 0.387 176.001 175.510 0.174 0.000 1.122 409 N CA 0.211 53.388 53.050 0.210 0.000 0.866 409 N CB 0.178 38.788 38.487 0.204 0.000 0.970 409 N HN 0.173 nan 8.380 nan 0.000 0.462 410 M N 1.247 120.861 119.600 0.023 0.000 2.216 410 M HA 0.317 4.809 4.480 0.021 0.000 0.356 410 M C -2.093 174.187 176.300 -0.033 0.000 1.205 410 M CA -1.822 53.455 55.300 -0.038 0.000 1.122 410 M CB 1.043 33.540 32.600 -0.172 0.000 1.571 410 M HN -0.160 nan 8.290 nan 0.000 0.464 411 P HA -0.063 nan 4.420 nan 0.000 0.268 411 P C 0.288 177.620 177.300 0.054 0.000 1.208 411 P CA 0.125 63.233 63.100 0.013 0.000 0.777 411 P CB 0.316 32.022 31.700 0.010 0.000 0.875 412 H N -0.463 118.682 119.070 0.125 0.000 2.421 412 H HA -0.031 4.532 4.556 0.012 0.000 0.298 412 H C 0.886 176.343 175.328 0.216 0.000 1.087 412 H CA 1.562 57.692 56.048 0.137 0.000 1.330 412 H CB 0.115 29.921 29.762 0.074 0.000 1.388 412 H HN 0.505 nan 8.280 nan 0.000 0.526 413 S N -0.615 115.221 115.700 0.227 0.000 2.607 413 S HA 0.608 5.090 4.470 0.021 0.000 0.273 413 S C -0.953 173.535 174.600 -0.186 0.000 1.148 413 S CA -1.079 57.163 58.200 0.070 0.000 0.833 413 S CB 2.347 65.607 63.200 0.101 0.000 1.130 413 S HN 0.070 nan 8.310 nan 0.000 0.470 414 L N 1.105 122.116 121.223 -0.354 0.000 2.354 414 L HA 0.616 4.969 4.340 0.021 0.000 0.269 414 L C -2.441 174.464 176.870 0.058 0.000 1.005 414 L CA -2.429 52.286 54.840 -0.209 0.000 0.819 414 L CB 1.873 43.679 42.059 -0.422 0.000 1.311 414 L HN 0.535 nan 8.230 nan 0.000 0.423 415 P HA 0.036 nan 4.420 nan 0.000 0.266 415 P C -0.873 176.561 177.300 0.223 0.000 1.195 415 P CA -0.349 62.852 63.100 0.169 0.000 0.768 415 P CB 0.298 32.090 31.700 0.153 0.000 0.838 416 Q N 2.584 122.474 119.800 0.150 0.000 2.330 416 Q HA 0.120 4.473 4.340 0.021 0.000 0.279 416 Q C 0.337 176.374 176.000 0.062 0.000 1.024 416 Q CA 0.806 56.690 55.803 0.135 0.000 0.900 416 Q CB 0.545 29.343 28.738 0.101 0.000 1.221 416 Q HN 0.408 nan 8.270 nan 0.000 0.396 417 R N 0.346 120.854 120.500 0.014 0.000 2.778 417 R HA 0.259 4.611 4.340 0.021 0.000 0.277 417 R C 1.165 177.427 176.300 -0.064 0.000 0.977 417 R CA -0.460 55.589 56.100 -0.085 0.000 0.950 417 R CB 1.200 31.347 30.300 -0.255 0.000 1.165 417 R HN 0.675 nan 8.270 nan 0.000 0.474 418 S N 0.878 116.536 115.700 -0.071 0.000 2.374 418 S HA -0.123 4.359 4.470 0.021 0.000 0.227 418 S C 1.450 176.007 174.600 -0.072 0.000 1.037 418 S CA 1.893 60.059 58.200 -0.056 0.000 1.024 418 S CB -0.201 62.967 63.200 -0.053 0.000 0.861 418 S HN 0.829 nan 8.310 nan 0.000 0.456 419 G N -0.430 108.305 108.800 -0.108 0.000 3.284 419 G HA2 0.506 4.479 3.960 0.021 0.000 0.236 419 G HA3 0.506 4.479 3.960 0.021 0.000 0.236 419 G C 0.709 175.513 174.900 -0.159 0.000 1.158 419 G CA 0.228 45.251 45.100 -0.128 0.000 0.774 419 G HN 1.096 nan 8.290 nan 0.000 0.545 420 G N -0.151 108.574 108.800 -0.125 0.000 2.828 420 G HA2 -0.113 3.860 3.960 0.021 0.000 0.463 420 G HA3 -0.113 3.860 3.960 0.021 0.000 0.463 420 G C 0.568 175.349 174.900 -0.199 0.000 1.394 420 G CA -0.036 44.990 45.100 -0.123 0.000 0.862 420 G HN 0.949 nan 8.290 nan 0.000 0.540 421 F N -0.275 119.525 119.950 -0.250 0.000 2.408 421 F HA 0.063 4.600 4.527 0.017 0.000 0.300 421 F C 2.388 178.007 175.800 -0.301 0.000 1.090 421 F CA 1.618 59.365 58.000 -0.423 0.000 1.427 421 F CB -0.283 37.934 39.000 -1.305 0.000 1.070 421 F HN 0.403 nan 8.300 nan 0.000 0.549 422 R N 0.541 120.592 120.500 -0.749 0.000 2.237 422 R HA -0.102 4.250 4.340 0.021 0.000 0.219 422 R C 1.240 177.391 176.300 -0.247 0.000 1.080 422 R CA 1.079 56.876 56.100 -0.504 0.000 0.995 422 R CB -0.588 29.378 30.300 -0.557 0.000 0.875 422 R HN 0.284 nan 8.270 nan 0.000 0.462 423 D N -0.148 120.102 120.400 -0.250 0.000 2.263 423 D HA -0.157 4.495 4.640 0.021 0.000 0.208 423 D C 1.079 177.278 176.300 -0.168 0.000 0.971 423 D CA 1.103 54.970 54.000 -0.221 0.000 0.867 423 D CB -0.084 40.554 40.800 -0.270 0.000 0.929 423 D HN 0.245 nan 8.370 nan 0.000 0.492 424 Y N 0.514 120.814 120.300 0.000 0.000 2.497 424 Y HA -0.077 4.477 4.550 0.006 0.000 0.292 424 Y C 2.193 178.206 175.900 0.188 0.000 1.137 424 Y CA 0.584 58.784 58.100 0.165 0.000 1.285 424 Y CB -0.148 38.480 38.460 0.280 0.000 0.991 424 Y HN -0.074 nan 8.280 nan 0.000 0.556 425 E N 1.233 121.529 120.200 0.160 0.000 2.070 425 E HA -0.211 4.151 4.350 0.021 0.000 0.197 425 E C 1.116 177.804 176.600 0.148 0.000 1.004 425 E CA 1.758 58.220 56.400 0.104 0.000 0.805 425 E CB -0.088 29.603 29.700 -0.015 0.000 0.744 425 E HN 0.293 nan 8.360 nan 0.000 0.451 426 K N -0.676 119.782 120.400 0.097 0.000 2.399 426 K HA 0.134 4.466 4.320 0.021 0.000 0.204 426 K C -0.555 176.140 176.600 0.159 0.000 1.023 426 K CA 0.328 56.672 56.287 0.095 0.000 1.127 426 K CB 0.620 33.114 32.500 -0.010 0.000 0.856 426 K HN -0.044 nan 8.250 nan 0.000 0.514 427 D N 0.850 121.391 120.400 0.235 0.000 3.118 427 D HA 0.169 4.821 4.640 0.021 0.000 0.259 427 D C -1.155 175.380 176.300 0.393 0.000 1.292 427 D CA -0.230 53.941 54.000 0.285 0.000 0.784 427 D CB 0.396 41.318 40.800 0.203 0.000 1.413 427 D HN 0.133 nan 8.370 nan 0.000 0.583 428 A N 2.205 125.248 122.820 0.372 0.000 2.371 428 A HA 0.648 4.981 4.320 0.021 0.000 0.257 428 A C -2.238 175.451 177.584 0.175 0.000 1.089 428 A CA -0.800 51.446 52.037 0.349 0.000 0.794 428 A CB 0.264 19.348 19.000 0.140 0.000 1.029 428 A HN 0.330 nan 8.150 nan 0.000 0.488 429 P HA 0.425 nan 4.420 nan 0.000 0.281 429 P C -0.168 177.070 177.300 -0.103 0.000 1.281 429 P CA -0.454 62.659 63.100 0.021 0.000 0.811 429 P CB 0.597 32.300 31.700 0.005 0.000 1.154 430 I N -2.063 118.473 120.570 -0.057 0.000 2.945 430 I HA 0.379 4.561 4.170 0.021 0.000 0.292 430 I C 0.660 176.739 176.117 -0.063 0.000 1.093 430 I CA -0.589 60.668 61.300 -0.072 0.000 1.336 430 I CB 0.427 38.412 38.000 -0.025 0.000 1.435 430 I HN 0.306 nan 8.210 nan 0.000 0.593 431 T N 0.850 115.379 114.554 -0.042 0.000 2.810 431 T HA 0.263 4.625 4.350 0.021 0.000 0.277 431 T C 1.169 175.918 174.700 0.080 0.000 0.973 431 T CA -0.675 61.446 62.100 0.036 0.000 0.949 431 T CB 1.457 70.370 68.868 0.074 0.000 1.075 431 T HN 0.462 nan 8.240 nan 0.000 0.537 432 V N -0.109 119.887 119.914 0.136 0.000 2.287 432 V HA -0.103 4.029 4.120 0.021 0.000 0.248 432 V C 2.344 178.523 176.094 0.142 0.000 1.053 432 V CA 1.796 64.178 62.300 0.136 0.000 1.027 432 V CB -1.139 30.782 31.823 0.163 0.000 0.646 432 V HN 0.784 nan 8.190 nan 0.000 0.447 433 F N 1.361 121.303 119.950 -0.014 0.000 2.171 433 F HA -0.020 4.519 4.527 0.019 0.000 0.300 433 F C 2.379 178.174 175.800 -0.007 0.000 1.090 433 F CA 1.333 59.319 58.000 -0.023 0.000 1.293 433 F CB -1.294 37.685 39.000 -0.035 0.000 1.013 433 F HN 0.190 nan 8.300 nan 0.000 0.486 434 G N -1.035 107.842 108.800 0.128 0.000 2.440 434 G HA2 -0.270 3.702 3.960 0.021 0.000 0.218 434 G HA3 -0.270 3.702 3.960 0.021 0.000 0.218 434 G C 1.807 176.730 174.900 0.038 0.000 1.154 434 G CA 1.238 46.355 45.100 0.029 0.000 0.767 434 G HN 0.431 nan 8.290 nan 0.000 0.552 435 C N 0.031 119.352 119.300 0.034 0.000 2.429 435 C HA 0.030 4.502 4.460 0.021 0.000 0.277 435 C C 2.774 177.762 174.990 -0.003 0.000 1.262 435 C CA 1.206 60.241 59.018 0.028 0.000 1.733 435 C CB -0.790 26.971 27.740 0.035 0.000 2.010 435 C HN 0.563 nan 8.230 nan 0.000 0.483 436 M N 0.307 119.875 119.600 -0.052 0.000 2.132 436 M HA -0.216 4.277 4.480 0.021 0.000 0.263 436 M C 2.404 178.676 176.300 -0.047 0.000 1.065 436 M CA 1.655 56.894 55.300 -0.102 0.000 1.122 436 M CB -0.372 32.072 32.600 -0.259 0.000 1.365 436 M HN 0.432 nan 8.290 nan 0.000 0.411 437 Q N 0.022 119.827 119.800 0.009 0.000 2.096 437 Q HA -0.233 4.119 4.340 0.021 0.000 0.208 437 Q C 2.068 178.097 176.000 0.049 0.000 0.993 437 Q CA 2.334 58.179 55.803 0.070 0.000 0.862 437 Q CB -0.427 28.392 28.738 0.134 0.000 0.915 437 Q HN 0.710 nan 8.270 nan 0.000 0.416 438 A N 0.886 123.734 122.820 0.047 0.000 1.873 438 A HA -0.201 4.132 4.320 0.021 0.000 0.215 438 A C 2.018 179.612 177.584 0.017 0.000 1.186 438 A CA 1.477 53.545 52.037 0.051 0.000 0.616 438 A CB -0.557 18.480 19.000 0.062 0.000 0.823 438 A HN 0.283 nan 8.150 nan 0.000 0.442 439 R N -0.207 120.290 120.500 -0.004 0.000 2.083 439 R HA -0.116 4.237 4.340 0.021 0.000 0.237 439 R C 1.942 178.221 176.300 -0.036 0.000 1.137 439 R CA 1.767 57.850 56.100 -0.027 0.000 0.951 439 R CB -0.462 29.815 30.300 -0.038 0.000 0.851 439 R HN 0.514 nan 8.270 nan 0.000 0.434 440 L N 0.164 121.366 121.223 -0.036 0.000 2.083 440 L HA -0.165 4.188 4.340 0.021 0.000 0.209 440 L C 2.454 179.288 176.870 -0.061 0.000 1.083 440 L CA 0.899 55.712 54.840 -0.045 0.000 0.752 440 L CB -0.323 41.715 42.059 -0.035 0.000 0.899 440 L HN 0.119 nan 8.230 nan 0.000 0.433 441 V N 0.157 120.041 119.914 -0.051 0.000 2.295 441 V HA -0.216 3.917 4.120 0.021 0.000 0.246 441 V C 2.619 178.650 176.094 -0.105 0.000 1.049 441 V CA 2.070 64.312 62.300 -0.097 0.000 1.024 441 V CB -1.152 30.652 31.823 -0.031 0.000 0.648 441 V HN 0.568 nan 8.190 nan 0.000 0.447 442 G N -0.698 108.073 108.800 -0.048 0.000 2.418 442 G HA2 -0.232 3.740 3.960 0.021 0.000 0.217 442 G HA3 -0.232 3.740 3.960 0.021 0.000 0.217 442 G C 1.440 176.304 174.900 -0.060 0.000 1.158 442 G CA 0.867 45.941 45.100 -0.042 0.000 0.771 442 G HN 0.570 nan 8.290 nan 0.000 0.545 443 E N 0.582 120.745 120.200 -0.061 0.000 2.085 443 E HA -0.118 4.244 4.350 0.021 0.000 0.194 443 E C 2.938 179.492 176.600 -0.077 0.000 0.994 443 E CA 0.862 57.225 56.400 -0.061 0.000 0.801 443 E CB -0.218 29.449 29.700 -0.055 0.000 0.743 443 E HN 0.419 nan 8.360 nan 0.000 0.453 444 A N 1.196 123.954 122.820 -0.104 0.000 1.902 444 A HA -0.167 4.165 4.320 0.021 0.000 0.217 444 A C 2.211 179.704 177.584 -0.152 0.000 1.181 444 A CA 1.078 53.035 52.037 -0.133 0.000 0.623 444 A CB -0.646 18.247 19.000 -0.177 0.000 0.818 444 A HN 0.128 nan 8.150 nan 0.000 0.443 445 L N -1.127 119.993 121.223 -0.172 0.000 2.046 445 L HA -0.191 4.161 4.340 0.021 0.000 0.208 445 L C 2.555 179.374 176.870 -0.085 0.000 1.077 445 L CA 1.213 55.958 54.840 -0.159 0.000 0.747 445 L CB -0.548 41.430 42.059 -0.136 0.000 0.896 445 L HN 0.462 nan 8.230 nan 0.000 0.432 446 L N 0.198 121.384 121.223 -0.062 0.000 2.012 446 L HA -0.245 4.107 4.340 0.021 0.000 0.210 446 L C 2.373 179.218 176.870 -0.041 0.000 1.073 446 L CA 1.877 56.693 54.840 -0.040 0.000 0.748 446 L CB -0.587 41.451 42.059 -0.035 0.000 0.891 446 L HN 0.238 nan 8.230 nan 0.000 0.431 447 E N -0.860 119.308 120.200 -0.052 0.000 2.204 447 E HA -0.160 4.203 4.350 0.021 0.000 0.195 447 E C 1.885 178.458 176.600 -0.045 0.000 0.990 447 E CA 1.208 57.580 56.400 -0.047 0.000 0.821 447 E CB -0.198 29.471 29.700 -0.052 0.000 0.750 447 E HN 0.697 nan 8.360 nan 0.000 0.477 448 S N 0.415 116.081 115.700 -0.057 0.000 2.631 448 S HA 0.013 4.495 4.470 0.021 0.000 0.217 448 S C 0.437 175.024 174.600 -0.022 0.000 0.958 448 S CA -0.283 57.889 58.200 -0.047 0.000 0.920 448 S CB -0.041 63.114 63.200 -0.076 0.000 0.776 448 S HN 0.149 nan 8.310 nan 0.000 0.517 449 N N 1.210 119.899 118.700 -0.017 0.000 2.721 449 N HA -0.120 4.632 4.740 0.021 0.000 0.249 449 N C -1.059 174.464 175.510 0.023 0.000 1.072 449 N CA 1.274 54.324 53.050 0.001 0.000 0.710 449 N CB -2.043 36.447 38.487 0.005 0.000 0.993 449 N HN 0.492 nan 8.380 nan 0.000 0.547 450 T N 0.731 115.296 114.554 0.018 0.000 2.747 450 T HA 0.342 4.704 4.350 0.021 0.000 0.301 450 T C 0.756 175.509 174.700 0.089 0.000 0.952 450 T CA -0.387 61.752 62.100 0.066 0.000 0.983 450 T CB 1.583 70.460 68.868 0.014 0.000 0.930 450 T HN -0.072 nan 8.240 nan 0.000 0.494 451 V N 5.836 125.817 119.914 0.113 0.000 2.461 451 V HA 0.251 4.384 4.120 0.021 0.000 0.275 451 V C 0.306 176.495 176.094 0.158 0.000 1.047 451 V CA -0.728 61.635 62.300 0.105 0.000 0.955 451 V CB 0.642 32.511 31.823 0.077 0.000 0.988 451 V HN 0.684 nan 8.190 nan 0.000 0.471 452 I N 4.451 125.109 120.570 0.147 0.000 2.315 452 I HA 0.321 4.504 4.170 0.021 0.000 0.291 452 I C 0.892 177.056 176.117 0.078 0.000 1.006 452 I CA -0.022 61.381 61.300 0.171 0.000 1.265 452 I CB 1.316 39.424 38.000 0.180 0.000 1.387 452 I HN 0.632 nan 8.210 nan 0.000 0.475 453 D N 4.251 124.662 120.400 0.018 0.000 2.324 453 D HA 0.054 4.706 4.640 0.021 0.000 0.212 453 D C 0.029 175.998 176.300 -0.552 0.000 0.984 453 D CA 0.970 54.832 54.000 -0.229 0.000 0.885 453 D CB 0.562 41.215 40.800 -0.246 0.000 0.996 453 D HN 0.572 nan 8.370 nan 0.000 0.505 454 H N -1.186 117.940 119.070 0.095 0.000 2.894 454 H HA 0.511 5.079 4.556 0.020 0.000 0.367 454 H C -1.222 174.159 175.328 0.088 0.000 1.144 454 H CA -0.762 55.318 56.048 0.054 0.000 1.180 454 H CB 3.004 32.860 29.762 0.156 0.000 1.758 454 H HN -0.235 nan 8.280 nan 0.000 0.541 455 V N 3.767 123.717 119.914 0.060 0.000 2.577 455 V HA 0.497 4.630 4.120 0.021 0.000 0.303 455 V C -1.726 174.277 176.094 -0.151 0.000 1.042 455 V CA -0.401 61.936 62.300 0.062 0.000 0.872 455 V CB 0.725 32.571 31.823 0.039 0.000 0.998 455 V HN 0.757 nan 8.190 nan 0.000 0.423 456 Y N 5.099 125.377 120.300 -0.037 0.000 2.509 456 Y HA 0.815 5.379 4.550 0.023 0.000 0.341 456 Y C 0.388 176.264 175.900 -0.040 0.000 1.038 456 Y CA -0.416 57.631 58.100 -0.090 0.000 1.089 456 Y CB 2.093 40.505 38.460 -0.080 0.000 1.241 456 Y HN 0.977 nan 8.280 nan 0.000 0.468 457 C N -0.839 118.522 119.300 0.101 0.000 3.173 457 C HA 0.764 5.237 4.460 0.021 0.000 0.310 457 C C -0.019 175.011 174.990 0.067 0.000 1.306 457 C CA -1.166 57.897 59.018 0.074 0.000 1.426 457 C CB 1.001 28.765 27.740 0.040 0.000 1.800 457 C HN 0.929 nan 8.230 nan 0.000 0.470 458 S N 1.901 117.643 115.700 0.070 0.000 2.573 458 S HA 0.374 4.857 4.470 0.021 0.000 0.277 458 S C -0.909 173.659 174.600 -0.053 0.000 1.346 458 S CA -0.144 58.111 58.200 0.091 0.000 1.034 458 S CB 0.640 63.979 63.200 0.232 0.000 0.879 458 S HN 0.795 nan 8.310 nan 0.000 0.528 459 P HA 0.065 nan 4.420 nan 0.000 0.237 459 P C -0.030 176.968 177.300 -0.504 0.000 1.178 459 P CA 0.090 62.889 63.100 -0.501 0.000 0.766 459 P CB -0.195 30.910 31.700 -0.992 0.000 0.876 460 S N 0.911 116.451 115.700 -0.267 0.000 2.546 460 S HA -0.004 4.478 4.470 0.021 0.000 0.290 460 S C 1.407 176.078 174.600 0.118 0.000 1.290 460 S CA -0.429 57.854 58.200 0.138 0.000 1.069 460 S CB 0.206 63.659 63.200 0.420 0.000 0.846 460 S HN -0.012 nan 8.310 nan 0.000 0.495 461 L N 5.380 126.719 121.223 0.193 0.000 2.043 461 L HA -0.199 4.154 4.340 0.021 0.000 0.212 461 L C 2.531 179.461 176.870 0.099 0.000 1.075 461 L CA 1.804 56.733 54.840 0.148 0.000 0.752 461 L CB -0.553 41.627 42.059 0.202 0.000 0.891 461 L HN 0.801 nan 8.230 nan 0.000 0.432 462 R N -1.532 119.008 120.500 0.067 0.000 2.105 462 R HA -0.158 4.194 4.340 0.021 0.000 0.239 462 R C 2.154 178.465 176.300 0.018 0.000 1.135 462 R CA 1.787 57.875 56.100 -0.020 0.000 0.967 462 R CB -1.744 28.425 30.300 -0.219 0.000 0.861 462 R HN 0.433 nan 8.270 nan 0.000 0.442 463 C N 0.770 120.080 119.300 0.016 0.000 2.466 463 C HA 0.063 4.535 4.460 0.021 0.000 0.278 463 C C 2.852 177.876 174.990 0.055 0.000 1.288 463 C CA 0.130 59.170 59.018 0.037 0.000 1.722 463 C CB -0.466 27.255 27.740 -0.031 0.000 2.017 463 C HN 0.344 nan 8.230 nan 0.000 0.488 464 V N 0.948 120.891 119.914 0.048 0.000 2.295 464 V HA -0.290 3.842 4.120 0.021 0.000 0.246 464 V C 2.516 178.661 176.094 0.084 0.000 1.049 464 V CA 2.017 64.349 62.300 0.053 0.000 1.024 464 V CB -0.916 30.929 31.823 0.037 0.000 0.648 464 V HN 0.612 nan 8.190 nan 0.000 0.447 465 Q N -0.487 119.363 119.800 0.083 0.000 2.124 465 Q HA -0.178 4.175 4.340 0.021 0.000 0.202 465 Q C 2.346 178.424 176.000 0.131 0.000 0.977 465 Q CA 2.023 57.890 55.803 0.106 0.000 0.850 465 Q CB -0.406 28.380 28.738 0.081 0.000 0.901 465 Q HN 0.650 nan 8.270 nan 0.000 0.429 466 T N 0.955 115.574 114.554 0.108 0.000 2.684 466 T HA -0.185 4.177 4.350 0.021 0.000 0.267 466 T C 1.931 176.696 174.700 0.109 0.000 1.036 466 T CA 1.343 63.509 62.100 0.110 0.000 1.148 466 T CB -0.311 68.634 68.868 0.129 0.000 0.863 466 T HN 0.411 nan 8.240 nan 0.000 0.436 467 A N 0.967 123.852 122.820 0.109 0.000 1.902 467 A HA -0.149 4.184 4.320 0.021 0.000 0.217 467 A C 2.026 179.672 177.584 0.103 0.000 1.181 467 A CA 2.178 54.274 52.037 0.098 0.000 0.623 467 A CB -0.953 18.096 19.000 0.081 0.000 0.818 467 A HN 0.666 nan 8.150 nan 0.000 0.443 468 H N 0.518 119.608 119.070 0.034 0.000 2.352 468 H HA -0.084 4.497 4.556 0.041 0.000 0.299 468 H C 1.973 177.320 175.328 0.031 0.000 1.097 468 H CA 2.118 58.183 56.048 0.028 0.000 1.311 468 H CB -0.111 29.668 29.762 0.028 0.000 1.377 468 H HN 0.438 nan 8.280 nan 0.000 0.504 469 N N -0.013 118.704 118.700 0.029 0.000 2.270 469 N HA -0.099 4.653 4.740 0.021 0.000 0.181 469 N C 2.035 177.518 175.510 -0.044 0.000 1.016 469 N CA 1.267 54.298 53.050 -0.033 0.000 0.870 469 N CB 0.075 38.590 38.487 0.047 0.000 0.979 469 N HN 0.434 nan 8.380 nan 0.000 0.431 470 I N 1.362 121.933 120.570 0.001 0.000 2.179 470 I HA -0.245 3.937 4.170 0.021 0.000 0.242 470 I C 2.209 178.314 176.117 -0.021 0.000 1.088 470 I CA 0.897 62.204 61.300 0.012 0.000 1.357 470 I CB -0.233 37.807 38.000 0.067 0.000 1.051 470 I HN 0.060 nan 8.210 nan 0.000 0.409 471 L N 0.417 121.613 121.223 -0.045 0.000 2.079 471 L HA -0.237 4.115 4.340 0.021 0.000 0.210 471 L C 2.573 179.384 176.870 -0.098 0.000 1.081 471 L CA 1.506 56.310 54.840 -0.059 0.000 0.752 471 L CB -0.589 41.428 42.059 -0.071 0.000 0.896 471 L HN 0.233 nan 8.230 nan 0.000 0.433 472 K N -0.010 120.287 120.400 -0.172 0.000 2.026 472 K HA -0.139 4.193 4.320 0.021 0.000 0.208 472 K C 2.138 178.691 176.600 -0.078 0.000 1.048 472 K CA 1.415 57.613 56.287 -0.148 0.000 0.929 472 K CB -0.540 31.854 32.500 -0.176 0.000 0.713 472 K HN 0.387 nan 8.250 nan 0.000 0.439 473 G N 1.282 110.043 108.800 -0.065 0.000 2.442 473 G HA2 -0.235 3.738 3.960 0.021 0.000 0.219 473 G HA3 -0.235 3.738 3.960 0.021 0.000 0.219 473 G C 1.322 176.198 174.900 -0.040 0.000 1.141 473 G CA 0.473 45.544 45.100 -0.048 0.000 0.763 473 G HN 0.131 nan 8.290 nan 0.000 0.554 474 L N 0.076 121.279 121.223 -0.033 0.000 2.478 474 L HA 0.212 4.564 4.340 0.021 0.000 0.223 474 L C 1.325 178.186 176.870 -0.014 0.000 1.140 474 L CA 0.785 55.614 54.840 -0.018 0.000 0.842 474 L CB -0.394 41.666 42.059 0.001 0.000 0.953 474 L HN 0.477 nan 8.230 nan 0.000 0.452 475 Q N -0.671 119.114 119.800 -0.024 0.000 2.487 475 Q HA -0.257 4.095 4.340 0.021 0.000 0.279 475 Q C 0.220 176.220 176.000 0.001 0.000 1.228 475 Q CA 0.590 56.383 55.803 -0.018 0.000 0.873 475 Q CB -1.212 27.514 28.738 -0.019 0.000 1.260 475 Q HN 0.528 nan 8.270 nan 0.000 0.471 476 Q N -0.250 119.556 119.800 0.011 0.000 2.139 476 Q HA 0.009 4.361 4.340 0.021 0.000 0.219 476 Q C 0.720 176.745 176.000 0.042 0.000 0.805 476 Q CA 0.429 56.267 55.803 0.059 0.000 1.024 476 Q CB 0.673 29.464 28.738 0.089 0.000 1.163 476 Q HN 0.544 nan 8.270 nan 0.000 0.485 477 D N 0.267 120.663 120.400 -0.007 0.000 2.371 477 D HA -0.122 4.530 4.640 0.021 0.000 0.221 477 D C 0.853 177.174 176.300 0.034 0.000 0.986 477 D CA 0.616 54.600 54.000 -0.026 0.000 0.899 477 D CB -0.004 40.711 40.800 -0.141 0.000 0.902 477 D HN 0.184 nan 8.370 nan 0.000 0.530 478 N N -0.405 118.326 118.700 0.051 0.000 2.254 478 N HA -0.107 4.645 4.740 0.021 0.000 0.190 478 N C 1.445 177.018 175.510 0.105 0.000 1.107 478 N CA 0.294 53.385 53.050 0.068 0.000 0.869 478 N CB -0.508 38.013 38.487 0.056 0.000 0.983 478 N HN 0.412 nan 8.380 nan 0.000 0.487 479 H N 0.156 119.226 119.070 -0.001 0.000 2.373 479 H HA 0.345 4.913 4.556 0.019 0.000 0.290 479 H C -0.168 175.155 175.328 -0.008 0.000 0.989 479 H CA -0.205 55.840 56.048 -0.004 0.000 1.250 479 H CB 0.465 30.221 29.762 -0.009 0.000 1.477 479 H HN -0.053 nan 8.280 nan 0.000 0.551 480 L N 3.128 124.249 121.223 -0.169 0.000 2.349 480 L HA 0.232 4.585 4.340 0.021 0.000 0.275 480 L C -0.300 176.499 176.870 -0.117 0.000 1.115 480 L CA -0.022 54.690 54.840 -0.214 0.000 0.820 480 L CB 1.206 43.208 42.059 -0.096 0.000 1.135 480 L HN 0.159 nan 8.230 nan 0.000 0.445 481 K N 4.467 124.788 120.400 -0.133 0.000 2.323 481 K HA 0.523 4.856 4.320 0.021 0.000 0.259 481 K C -0.778 175.741 176.600 -0.135 0.000 0.947 481 K CA -0.583 55.649 56.287 -0.092 0.000 0.819 481 K CB 2.100 34.555 32.500 -0.076 0.000 1.109 481 K HN 0.415 nan 8.250 nan 0.000 0.429 482 I N 2.976 123.480 120.570 -0.110 0.000 2.588 482 I HA 0.092 4.274 4.170 0.021 0.000 0.283 482 I C 0.342 176.299 176.117 -0.267 0.000 1.119 482 I CA -0.150 61.053 61.300 -0.163 0.000 1.419 482 I CB 0.471 38.432 38.000 -0.065 0.000 1.394 482 I HN 0.330 nan 8.210 nan 0.000 0.562 483 R N 5.183 125.379 120.500 -0.507 0.000 2.215 483 R HA 0.405 4.757 4.340 0.021 0.000 0.337 483 R C -1.046 174.964 176.300 -0.484 0.000 1.010 483 R CA -0.631 54.955 56.100 -0.856 0.000 0.871 483 R CB 1.141 30.337 30.300 -1.839 0.000 1.134 483 R HN 0.374 nan 8.270 nan 0.000 0.477 484 V N 3.102 122.919 119.914 -0.162 0.000 2.470 484 V HA 0.048 4.181 4.120 0.021 0.000 0.276 484 V C 0.260 176.442 176.094 0.147 0.000 1.040 484 V CA 0.089 62.387 62.300 -0.002 0.000 1.008 484 V CB 0.965 32.796 31.823 0.013 0.000 0.990 484 V HN 0.633 nan 8.190 nan 0.000 0.477 485 E N 7.865 128.151 120.200 0.143 0.000 2.267 485 E HA 0.428 4.791 4.350 0.021 0.000 0.248 485 E C -2.232 174.441 176.600 0.121 0.000 0.899 485 E CA -2.217 54.330 56.400 0.245 0.000 0.764 485 E CB 2.020 31.930 29.700 0.350 0.000 1.227 485 E HN 0.267 nan 8.360 nan 0.000 0.421 486 P HA -0.077 nan 4.420 nan 0.000 0.220 486 P C 1.122 178.500 177.300 0.130 0.000 1.144 486 P CA 1.343 64.435 63.100 -0.014 0.000 0.800 486 P CB 0.330 32.039 31.700 0.015 0.000 0.772 487 G N -0.618 108.276 108.800 0.157 0.000 2.501 487 G HA2 -0.190 3.782 3.960 0.021 0.000 0.220 487 G HA3 -0.190 3.782 3.960 0.021 0.000 0.220 487 G C 1.190 176.198 174.900 0.180 0.000 1.114 487 G CA 0.352 45.551 45.100 0.165 0.000 0.757 487 G HN 0.290 nan 8.290 nan 0.000 0.559 488 L N -0.556 120.785 121.223 0.198 0.000 2.592 488 L HA 0.355 4.707 4.340 0.021 0.000 0.227 488 L C 0.836 177.927 176.870 0.368 0.000 1.127 488 L CA -0.816 54.161 54.840 0.229 0.000 0.884 488 L CB -0.067 42.101 42.059 0.181 0.000 1.065 488 L HN 0.121 nan 8.230 nan 0.000 0.457 489 F N 2.792 122.855 119.950 0.188 0.000 2.545 489 F HA 0.021 4.560 4.527 0.019 0.000 0.348 489 F C 1.355 177.281 175.800 0.209 0.000 1.163 489 F CA -0.963 57.160 58.000 0.204 0.000 1.331 489 F CB 0.455 39.511 39.000 0.093 0.000 1.138 489 F HN 0.162 nan 8.300 nan 0.000 0.602 490 E N 4.163 123.619 120.200 -1.240 0.000 2.435 490 E HA -0.080 4.282 4.350 0.021 0.000 0.254 490 E C -0.673 175.491 176.600 -0.726 0.000 1.289 490 E CA -0.777 55.130 56.400 -0.821 0.000 0.983 490 E CB 0.063 29.251 29.700 -0.853 0.000 1.010 490 E HN 0.674 nan 8.360 nan 0.000 0.509 491 W N 2.584 123.088 121.300 -1.327 0.000 2.443 491 W HA -0.044 4.627 4.660 0.019 0.000 0.335 491 W C 1.130 177.305 176.519 -0.574 0.000 1.382 491 W CA 0.350 56.938 57.345 -1.262 0.000 1.305 491 W CB 0.092 28.544 29.460 -1.680 0.000 1.283 491 W HN 0.711 nan 8.180 nan 0.000 0.567 492 T N 2.109 116.699 114.554 0.059 0.000 3.113 492 T HA -0.127 4.235 4.350 0.021 0.000 0.263 492 T C 1.519 176.129 174.700 -0.150 0.000 1.143 492 T CA 0.796 62.968 62.100 0.120 0.000 1.090 492 T CB 0.041 69.068 68.868 0.264 0.000 0.922 492 T HN 0.427 nan 8.240 nan 0.000 0.521 493 K N 0.260 120.262 120.400 -0.663 0.000 2.360 493 K HA -0.042 4.290 4.320 0.021 0.000 0.201 493 K C 1.038 177.354 176.600 -0.474 0.000 1.046 493 K CA 0.634 56.441 56.287 -0.799 0.000 0.945 493 K CB -0.127 31.401 32.500 -1.619 0.000 0.750 493 K HN 0.575 nan 8.250 nan 0.000 0.464 494 W N 1.283 122.381 121.300 -0.337 0.000 3.353 494 W HA 0.101 4.773 4.660 0.020 0.000 0.304 494 W C 0.064 176.558 176.519 -0.041 0.000 1.273 494 W CA -0.623 56.615 57.345 -0.179 0.000 1.773 494 W CB -0.328 29.042 29.460 -0.150 0.000 1.095 494 W HN -0.353 nan 8.180 nan 0.000 0.676 495 V N 1.516 121.539 119.914 0.181 0.000 2.407 495 V HA 0.565 4.697 4.120 0.021 0.000 0.278 495 V C 0.636 176.773 176.094 0.071 0.000 1.037 495 V CA -1.224 61.176 62.300 0.168 0.000 0.900 495 V CB 0.545 32.479 31.823 0.186 0.000 0.983 495 V HN -0.045 nan 8.190 nan 0.000 0.459 496 A N 4.085 126.939 122.820 0.057 0.000 2.407 496 A HA 0.771 5.103 4.320 0.021 0.000 0.248 496 A C 0.934 178.517 177.584 -0.002 0.000 1.082 496 A CA 0.653 52.703 52.037 0.022 0.000 0.785 496 A CB -0.045 18.968 19.000 0.021 0.000 1.020 496 A HN 2.144 nan 8.150 nan 0.000 0.489 497 G N 0.357 109.150 108.800 -0.011 0.000 2.660 497 G HA2 0.043 4.015 3.960 0.021 0.000 0.215 497 G HA3 0.043 4.015 3.960 0.021 0.000 0.215 497 G C 0.377 175.261 174.900 -0.027 0.000 1.345 497 G CA 0.430 45.517 45.100 -0.023 0.000 0.877 497 G HN 2.126 nan 8.290 nan 0.000 0.549 498 S N -1.562 114.117 115.700 -0.035 0.000 2.664 498 S HA 0.609 5.091 4.470 0.021 0.000 0.245 498 S C 0.313 174.884 174.600 -0.049 0.000 1.019 498 S CA 0.972 59.152 58.200 -0.034 0.000 0.996 498 S CB 0.956 64.138 63.200 -0.029 0.000 0.878 498 S HN 1.456 nan 8.310 nan 0.000 0.493 499 T N 1.671 116.184 114.554 -0.069 0.000 2.933 499 T HA 0.583 4.945 4.350 0.021 0.000 0.305 499 T C -0.715 173.887 174.700 -0.163 0.000 1.092 499 T CA -0.696 61.339 62.100 -0.109 0.000 1.008 499 T CB 0.868 69.669 68.868 -0.113 0.000 1.102 499 T HN 0.296 nan 8.240 nan 0.000 0.469 500 L N 4.543 125.617 121.223 -0.249 0.000 2.453 500 L HA 0.403 4.756 4.340 0.021 0.000 0.261 500 L C -1.781 174.724 176.870 -0.609 0.000 1.179 500 L CA -2.001 52.571 54.840 -0.446 0.000 0.813 500 L CB 0.304 42.005 42.059 -0.596 0.000 1.110 500 L HN 0.504 nan 8.230 nan 0.000 0.466 501 P HA -0.039 nan 4.420 nan 0.000 0.267 501 P C -0.836 175.922 177.300 -0.904 0.000 1.201 501 P CA -0.163 62.479 63.100 -0.763 0.000 0.775 501 P CB 0.457 31.702 31.700 -0.757 0.000 0.854 502 A N 3.236 125.759 122.820 -0.495 0.000 3.056 502 A HA 0.155 4.488 4.320 0.021 0.000 0.274 502 A C -0.139 177.327 177.584 -0.197 0.000 1.661 502 A CA -0.600 51.236 52.037 -0.334 0.000 1.363 502 A CB -0.955 17.915 19.000 -0.217 0.000 1.139 502 A HN 0.383 nan 8.150 nan 0.000 0.598 503 W N 1.150 122.396 121.300 -0.090 0.000 2.231 503 W HA 0.127 4.796 4.660 0.016 0.000 0.341 503 W C 0.322 176.806 176.519 -0.059 0.000 1.298 503 W CA -0.660 56.644 57.345 -0.068 0.000 1.266 503 W CB -0.015 29.406 29.460 -0.065 0.000 1.172 503 W HN 0.378 nan 8.180 nan 0.000 0.568 504 I N 5.997 126.678 120.570 0.184 0.000 2.517 504 I HA -0.014 4.169 4.170 0.021 0.000 0.285 504 I C -1.531 174.642 176.117 0.093 0.000 1.106 504 I CA -1.609 59.741 61.300 0.084 0.000 1.402 504 I CB -0.014 38.014 38.000 0.046 0.000 1.399 504 I HN -0.095 nan 8.210 nan 0.000 0.535 505 P HA 0.140 nan 4.420 nan 0.000 0.272 505 P C -2.144 175.183 177.300 0.044 0.000 1.223 505 P CA -1.443 61.695 63.100 0.063 0.000 0.784 505 P CB 0.056 31.783 31.700 0.045 0.000 0.923 506 P HA -0.267 nan 4.420 nan 0.000 0.216 506 P C 1.730 179.044 177.300 0.023 0.000 1.154 506 P CA 2.279 65.399 63.100 0.033 0.000 0.865 506 P CB -0.338 31.389 31.700 0.045 0.000 0.789 507 S N -0.209 115.504 115.700 0.023 0.000 2.365 507 S HA -0.249 4.234 4.470 0.021 0.000 0.225 507 S C 1.835 176.443 174.600 0.013 0.000 1.039 507 S CA 1.517 59.727 58.200 0.016 0.000 1.033 507 S CB -1.344 61.865 63.200 0.014 0.000 0.887 507 S HN 0.287 nan 8.310 nan 0.000 0.447 508 E N 1.078 121.287 120.200 0.015 0.000 2.285 508 E HA 0.106 4.468 4.350 0.021 0.000 0.194 508 E C 2.070 178.675 176.600 0.009 0.000 0.997 508 E CA 0.654 57.061 56.400 0.012 0.000 0.845 508 E CB -0.301 29.405 29.700 0.011 0.000 0.782 508 E HN 0.515 nan 8.360 nan 0.000 0.491 509 L N 0.797 122.026 121.223 0.010 0.000 2.005 509 L HA -0.136 4.217 4.340 0.021 0.000 0.207 509 L C 2.654 179.513 176.870 -0.018 0.000 1.072 509 L CA 1.069 55.909 54.840 -0.001 0.000 0.744 509 L CB -0.507 41.555 42.059 0.005 0.000 0.895 509 L HN 0.123 nan 8.230 nan 0.000 0.433 510 A N 0.004 122.819 122.820 -0.008 0.000 1.986 510 A HA -0.233 4.100 4.320 0.021 0.000 0.220 510 A C 2.420 179.998 177.584 -0.009 0.000 1.171 510 A CA 1.954 53.986 52.037 -0.008 0.000 0.640 510 A CB -0.675 18.327 19.000 0.004 0.000 0.811 510 A HN 0.457 nan 8.150 nan 0.000 0.451 511 A N -0.847 121.972 122.820 -0.003 0.000 2.016 511 A HA 0.417 4.749 4.320 0.021 0.000 0.217 511 A C 1.990 179.573 177.584 -0.002 0.000 1.162 511 A CA 1.286 53.325 52.037 0.002 0.000 0.662 511 A CB -0.490 18.515 19.000 0.008 0.000 0.812 511 A HN 1.091 nan 8.150 nan 0.000 0.450 512 A N -0.727 122.087 122.820 -0.011 0.000 2.476 512 A HA 0.388 4.720 4.320 0.021 0.000 0.263 512 A C 0.684 178.239 177.584 -0.048 0.000 1.342 512 A CA 0.298 52.328 52.037 -0.011 0.000 0.926 512 A CB -0.698 18.305 19.000 0.006 0.000 1.019 512 A HN 0.564 nan 8.150 nan 0.000 0.515 513 N N -1.175 117.486 118.700 -0.065 0.000 2.780 513 N HA -0.131 4.622 4.740 0.021 0.000 0.248 513 N C -0.948 174.355 175.510 -0.345 0.000 1.102 513 N CA 0.789 53.770 53.050 -0.115 0.000 0.697 513 N CB -1.868 36.582 38.487 -0.062 0.000 1.028 513 N HN 0.487 nan 8.380 nan 0.000 0.554 514 L N 0.041 121.090 121.223 -0.289 0.000 2.362 514 L HA 0.432 4.784 4.340 0.021 0.000 0.275 514 L C 0.447 177.250 176.870 -0.111 0.000 0.998 514 L CA -0.824 53.767 54.840 -0.414 0.000 0.820 514 L CB 1.910 43.839 42.059 -0.216 0.000 1.270 514 L HN -0.024 nan 8.230 nan 0.000 0.415 515 S N 2.409 118.169 115.700 0.101 0.000 4.183 515 S HA 0.180 4.662 4.470 0.021 0.000 0.195 515 S C 0.058 174.691 174.600 0.055 0.000 1.421 515 S CA -0.449 57.832 58.200 0.135 0.000 0.920 515 S CB -0.376 62.956 63.200 0.221 0.000 1.525 515 S HN 0.417 nan 8.310 nan 0.000 0.447 516 V N -0.217 119.706 119.914 0.015 0.000 2.716 516 V HA 0.546 4.678 4.120 0.021 0.000 0.304 516 V C -0.285 175.800 176.094 -0.014 0.000 1.053 516 V CA -1.033 61.261 62.300 -0.010 0.000 0.984 516 V CB 1.687 33.504 31.823 -0.011 0.000 1.021 516 V HN 0.291 nan 8.190 nan 0.000 0.467 517 D N 3.177 123.556 120.400 -0.034 0.000 2.365 517 D HA 0.237 4.889 4.640 0.021 0.000 0.237 517 D C 1.354 177.674 176.300 0.034 0.000 1.190 517 D CA 0.487 54.480 54.000 -0.012 0.000 0.867 517 D CB 1.438 42.213 40.800 -0.042 0.000 1.050 517 D HN 0.916 nan 8.370 nan 0.000 0.491 518 T N -0.090 114.482 114.554 0.030 0.000 3.085 518 T HA -0.075 4.288 4.350 0.021 0.000 0.263 518 T C 1.542 176.266 174.700 0.041 0.000 1.127 518 T CA 0.642 62.763 62.100 0.035 0.000 1.103 518 T CB -0.068 68.812 68.868 0.021 0.000 0.921 518 T HN 0.257 nan 8.240 nan 0.000 0.510 519 T N 0.603 115.186 114.554 0.048 0.000 3.067 519 T HA 0.139 4.501 4.350 0.021 0.000 0.261 519 T C 0.142 174.873 174.700 0.051 0.000 1.110 519 T CA -0.178 61.945 62.100 0.038 0.000 1.113 519 T CB -0.408 68.481 68.868 0.034 0.000 0.917 519 T HN 0.576 nan 8.240 nan 0.000 0.499 520 Y N 3.549 123.819 120.300 -0.050 0.000 2.526 520 Y HA 0.227 4.790 4.550 0.020 0.000 0.330 520 Y C 0.213 176.071 175.900 -0.070 0.000 1.156 520 Y CA -0.958 57.101 58.100 -0.068 0.000 1.419 520 Y CB 0.243 38.649 38.460 -0.090 0.000 1.250 520 Y HN -0.069 nan 8.280 nan 0.000 0.540 521 R N 8.323 128.369 120.500 -0.756 0.000 2.204 521 R HA 0.290 4.642 4.340 0.021 0.000 0.341 521 R C -2.431 173.215 176.300 -1.090 0.000 1.035 521 R CA -1.917 53.783 56.100 -0.666 0.000 0.887 521 R CB 0.307 30.375 30.300 -0.386 0.000 1.114 521 R HN 0.527 nan 8.270 nan 0.000 0.473 522 P HA -0.012 nan 4.420 nan 0.000 0.269 522 P C -0.199 176.867 177.300 -0.390 0.000 1.209 522 P CA -0.009 62.815 63.100 -0.461 0.000 0.776 522 P CB 0.789 32.449 31.700 -0.066 0.000 0.876 523 H N 0.999 120.060 119.070 -0.014 0.000 2.357 523 H HA 0.115 4.683 4.556 0.021 0.000 0.301 523 H C 0.667 175.994 175.328 -0.002 0.000 1.082 523 H CA 1.029 57.070 56.048 -0.011 0.000 1.342 523 H CB -0.072 29.698 29.762 0.012 0.000 1.389 523 H HN 0.279 nan 8.280 nan 0.000 0.511 524 I N 2.900 123.544 120.570 0.124 0.000 2.464 524 I HA 0.218 4.401 4.170 0.021 0.000 0.277 524 I C -2.401 173.763 176.117 0.079 0.000 1.040 524 I CA -2.314 59.042 61.300 0.093 0.000 1.153 524 I CB 1.962 40.028 38.000 0.111 0.000 1.274 524 I HN -0.051 nan 8.210 nan 0.000 0.469 525 P HA 0.059 nan 4.420 nan 0.000 0.272 525 P C 1.220 178.578 177.300 0.098 0.000 1.240 525 P CA -0.196 62.935 63.100 0.052 0.000 0.791 525 P CB 1.453 33.167 31.700 0.024 0.000 0.978 526 V N 1.199 121.189 119.914 0.127 0.000 2.278 526 V HA -0.288 3.844 4.120 0.021 0.000 0.251 526 V C 2.718 178.897 176.094 0.142 0.000 1.062 526 V CA 3.071 65.493 62.300 0.204 0.000 1.038 526 V CB -1.838 30.132 31.823 0.245 0.000 0.646 526 V HN 0.770 nan 8.190 nan 0.000 0.447 527 S N -0.639 115.113 115.700 0.086 0.000 2.442 527 S HA -0.184 4.298 4.470 0.021 0.000 0.236 527 S C 1.734 176.369 174.600 0.060 0.000 1.007 527 S CA 1.050 59.284 58.200 0.056 0.000 0.965 527 S CB -0.301 62.920 63.200 0.034 0.000 0.773 527 S HN 0.523 nan 8.310 nan 0.000 0.504 528 K N 0.673 121.117 120.400 0.073 0.000 2.393 528 K HA 0.357 4.689 4.320 0.021 0.000 0.193 528 K C 0.221 176.879 176.600 0.096 0.000 1.026 528 K CA -0.078 56.251 56.287 0.070 0.000 1.064 528 K CB -0.161 32.374 32.500 0.059 0.000 0.833 528 K HN 0.461 nan 8.250 nan 0.000 0.521 529 L N 1.642 122.944 121.223 0.131 0.000 2.367 529 L HA 0.142 4.494 4.340 0.021 0.000 0.275 529 L C 0.303 177.252 176.870 0.132 0.000 1.129 529 L CA -0.542 54.400 54.840 0.169 0.000 0.839 529 L CB 0.936 43.147 42.059 0.254 0.000 1.133 529 L HN -0.036 nan 8.230 nan 0.000 0.453 530 A N 4.803 127.702 122.820 0.132 0.000 2.309 530 A HA 0.566 4.898 4.320 0.021 0.000 0.298 530 A C -0.312 177.336 177.584 0.106 0.000 1.165 530 A CA -0.599 51.498 52.037 0.100 0.000 0.821 530 A CB 0.331 19.386 19.000 0.091 0.000 1.102 530 A HN 0.567 nan 8.150 nan 0.000 0.500 531 I N 1.871 122.480 120.570 0.065 0.000 2.588 531 I HA 0.116 4.299 4.170 0.021 0.000 0.283 531 I C 1.398 177.539 176.117 0.040 0.000 1.119 531 I CA 1.263 62.591 61.300 0.046 0.000 1.419 531 I CB 1.000 39.007 38.000 0.012 0.000 1.394 531 I HN 0.888 nan 8.210 nan 0.000 0.562 532 S N 3.606 119.317 115.700 0.019 0.000 3.550 532 S HA -0.191 4.291 4.470 0.021 0.000 0.372 532 S C 0.440 175.066 174.600 0.043 0.000 0.966 532 S CA 0.852 59.037 58.200 -0.026 0.000 1.229 532 S CB -1.169 62.008 63.200 -0.040 0.000 0.917 532 S HN 0.799 nan 8.310 nan 0.000 0.496 533 E N 1.214 121.487 120.200 0.122 0.000 2.408 533 E HA 0.434 4.796 4.350 0.021 0.000 0.259 533 E C 0.568 177.372 176.600 0.340 0.000 1.110 533 E CA -0.043 56.478 56.400 0.201 0.000 0.929 533 E CB 0.721 30.559 29.700 0.231 0.000 0.971 533 E HN 0.667 nan 8.360 nan 0.000 0.438 534 S N 1.694 117.548 115.700 0.258 0.000 2.600 534 S HA -0.070 4.413 4.470 0.021 0.000 0.265 534 S C 0.797 175.558 174.600 0.268 0.000 1.325 534 S CA -0.468 57.910 58.200 0.296 0.000 1.002 534 S CB 0.517 63.806 63.200 0.149 0.000 0.921 534 S HN 0.676 nan 8.310 nan 0.000 0.554 535 Y N 2.119 122.445 120.300 0.044 0.000 2.128 535 Y HA -0.211 4.352 4.550 0.020 0.000 0.284 535 Y C 1.992 177.611 175.900 -0.467 0.000 1.154 535 Y CA 2.643 60.363 58.100 -0.633 0.000 1.149 535 Y CB -0.748 37.378 38.460 -0.557 0.000 0.976 535 Y HN 0.895 nan 8.280 nan 0.000 0.505 536 D N -2.251 117.959 120.400 -0.316 0.000 2.269 536 D HA -0.111 4.541 4.640 0.021 0.000 0.208 536 D C 1.763 177.881 176.300 -0.304 0.000 0.963 536 D CA 1.582 55.349 54.000 -0.389 0.000 0.864 536 D CB -0.979 39.707 40.800 -0.190 0.000 0.936 536 D HN 0.336 nan 8.370 nan 0.000 0.505 537 T N -0.566 113.881 114.554 -0.179 0.000 2.812 537 T HA -0.133 4.230 4.350 0.021 0.000 0.264 537 T C 1.409 176.035 174.700 -0.122 0.000 1.042 537 T CA 1.027 63.070 62.100 -0.095 0.000 1.140 537 T CB -0.590 68.285 68.868 0.012 0.000 0.870 537 T HN 0.220 nan 8.240 nan 0.000 0.445 538 Y N 2.060 122.163 120.300 -0.329 0.000 2.128 538 Y HA -0.143 4.419 4.550 0.020 0.000 0.284 538 Y C 2.009 177.653 175.900 -0.427 0.000 1.154 538 Y CA 0.911 58.779 58.100 -0.386 0.000 1.149 538 Y CB -0.532 37.511 38.460 -0.695 0.000 0.976 538 Y HN 0.070 nan 8.280 nan 0.000 0.505 539 I N 1.180 121.271 120.570 -0.799 0.000 2.226 539 I HA -0.325 3.857 4.170 0.021 0.000 0.245 539 I C 2.469 178.310 176.117 -0.461 0.000 1.100 539 I CA 1.711 62.532 61.300 -0.798 0.000 1.374 539 I CB -1.635 35.848 38.000 -0.863 0.000 1.057 539 I HN 0.483 nan 8.210 nan 0.000 0.413 540 N N 2.203 120.713 118.700 -0.316 0.000 2.120 540 N HA -0.232 4.521 4.740 0.021 0.000 0.188 540 N C 2.066 177.505 175.510 -0.118 0.000 1.024 540 N CA 1.706 54.676 53.050 -0.132 0.000 0.852 540 N CB 0.031 38.459 38.487 -0.098 0.000 1.003 540 N HN 0.496 nan 8.380 nan 0.000 0.424 541 R N 0.046 120.449 120.500 -0.161 0.000 2.115 541 R HA 0.120 4.472 4.340 0.021 0.000 0.230 541 R C 2.201 178.410 176.300 -0.152 0.000 1.111 541 R CA 1.396 57.427 56.100 -0.115 0.000 0.976 541 R CB -0.398 29.878 30.300 -0.039 0.000 0.870 541 R HN 0.001 nan 8.270 nan 0.000 0.445 542 S N 0.854 116.390 115.700 -0.272 0.000 2.356 542 S HA -0.123 4.359 4.470 0.021 0.000 0.223 542 S C 1.413 175.930 174.600 -0.137 0.000 1.032 542 S CA 1.264 59.301 58.200 -0.272 0.000 1.005 542 S CB -0.431 62.458 63.200 -0.518 0.000 0.867 542 S HN 0.362 nan 8.310 nan 0.000 0.449 543 F N 2.619 122.393 119.950 -0.292 0.000 2.075 543 F HA -0.125 4.414 4.527 0.020 0.000 0.297 543 F C 2.474 178.144 175.800 -0.217 0.000 1.113 543 F CA 1.708 59.561 58.000 -0.245 0.000 1.218 543 F CB -1.066 37.798 39.000 -0.226 0.000 0.984 543 F HN 0.098 nan 8.300 nan 0.000 0.472 544 Q N 0.459 120.083 119.800 -0.294 0.000 2.050 544 Q HA -0.116 4.236 4.340 0.021 0.000 0.202 544 Q C 2.229 178.037 176.000 -0.319 0.000 0.980 544 Q CA 2.353 57.926 55.803 -0.384 0.000 0.840 544 Q CB -0.829 27.764 28.738 -0.242 0.000 0.898 544 Q HN 0.309 nan 8.270 nan 0.000 0.424 545 V N 0.052 119.834 119.914 -0.221 0.000 2.343 545 V HA -0.282 3.850 4.120 0.021 0.000 0.247 545 V C 2.144 178.063 176.094 -0.291 0.000 1.051 545 V CA 2.195 64.371 62.300 -0.206 0.000 1.036 545 V CB -1.044 30.735 31.823 -0.075 0.000 0.654 545 V HN 0.437 nan 8.190 nan 0.000 0.451 546 T N -0.494 113.898 114.554 -0.270 0.000 2.777 546 T HA -0.187 4.175 4.350 0.021 0.000 0.266 546 T C 1.939 176.420 174.700 -0.366 0.000 1.040 546 T CA 1.377 63.289 62.100 -0.314 0.000 1.141 546 T CB -0.207 68.507 68.868 -0.256 0.000 0.868 546 T HN 0.463 nan 8.240 nan 0.000 0.444 547 K N 0.890 121.064 120.400 -0.377 0.000 2.097 547 K HA -0.118 4.215 4.320 0.021 0.000 0.206 547 K C 2.424 178.827 176.600 -0.330 0.000 1.049 547 K CA 1.333 57.406 56.287 -0.358 0.000 0.933 547 K CB -0.112 32.116 32.500 -0.453 0.000 0.717 547 K HN 0.441 nan 8.250 nan 0.000 0.442 548 E N 0.730 120.685 120.200 -0.409 0.000 2.072 548 E HA -0.144 4.219 4.350 0.021 0.000 0.191 548 E C 1.995 178.296 176.600 -0.498 0.000 0.985 548 E CA 0.922 57.014 56.400 -0.514 0.000 0.801 548 E CB -0.041 29.177 29.700 -0.805 0.000 0.750 548 E HN 0.235 nan 8.360 nan 0.000 0.452 549 I N 0.827 121.104 120.570 -0.488 0.000 2.127 549 I HA -0.313 3.869 4.170 0.021 0.000 0.241 549 I C 2.299 178.252 176.117 -0.272 0.000 1.075 549 I CA 1.177 62.228 61.300 -0.414 0.000 1.334 549 I CB -0.266 37.312 38.000 -0.703 0.000 1.040 549 I HN 0.128 nan 8.210 nan 0.000 0.405 550 I N -0.048 120.363 120.570 -0.265 0.000 2.151 550 I HA -0.368 3.815 4.170 0.021 0.000 0.243 550 I C 2.792 178.878 176.117 -0.051 0.000 1.080 550 I CA 1.735 62.956 61.300 -0.131 0.000 1.339 550 I CB -0.394 37.527 38.000 -0.131 0.000 1.039 550 I HN 0.249 nan 8.210 nan 0.000 0.409 551 S N 0.677 116.326 115.700 -0.086 0.000 2.368 551 S HA -0.240 4.242 4.470 0.021 0.000 0.225 551 S C 1.938 176.524 174.600 -0.023 0.000 1.030 551 S CA 1.785 59.958 58.200 -0.046 0.000 0.999 551 S CB -0.339 62.813 63.200 -0.079 0.000 0.844 551 S HN 0.659 nan 8.310 nan 0.000 0.459 552 E N -0.888 119.298 120.200 -0.024 0.000 2.358 552 E HA -0.028 4.334 4.350 0.021 0.000 0.195 552 E C 1.570 178.157 176.600 -0.022 0.000 1.010 552 E CA 0.973 57.390 56.400 0.029 0.000 0.856 552 E CB -0.427 29.357 29.700 0.141 0.000 0.795 552 E HN 0.556 nan 8.360 nan 0.000 0.504 553 C N 1.097 120.348 119.300 -0.081 0.000 2.799 553 C HA 0.242 4.714 4.460 0.021 0.000 0.267 553 C C 2.063 177.062 174.990 0.014 0.000 1.257 553 C CA -0.497 58.403 59.018 -0.196 0.000 1.702 553 C CB -0.289 27.273 27.740 -0.296 0.000 1.934 553 C HN 0.311 nan 8.230 nan 0.000 0.594 554 K N 1.401 121.822 120.400 0.035 0.000 2.103 554 K HA -0.077 4.256 4.320 0.021 0.000 0.207 554 K C 1.876 178.519 176.600 0.071 0.000 1.048 554 K CA 1.207 57.532 56.287 0.064 0.000 0.930 554 K CB -0.287 32.242 32.500 0.047 0.000 0.716 554 K HN 0.410 nan 8.250 nan 0.000 0.444 555 S N 0.639 116.380 115.700 0.068 0.000 2.528 555 S HA 0.050 4.532 4.470 0.021 0.000 0.219 555 S C 1.260 175.919 174.600 0.098 0.000 0.985 555 S CA 0.588 58.830 58.200 0.069 0.000 0.914 555 S CB 0.266 63.500 63.200 0.056 0.000 0.776 555 S HN 0.290 nan 8.310 nan 0.000 0.526 556 K N 0.303 120.794 120.400 0.152 0.000 2.450 556 K HA 0.364 4.697 4.320 0.021 0.000 0.206 556 K C 0.755 177.508 176.600 0.255 0.000 1.148 556 K CA 0.109 56.524 56.287 0.213 0.000 1.014 556 K CB 1.438 34.112 32.500 0.289 0.000 0.966 556 K HN 0.253 nan 8.250 nan 0.000 0.566 557 G N 0.437 109.406 108.800 0.281 0.000 2.548 557 G HA2 0.146 4.119 3.960 0.021 0.000 0.301 557 G HA3 0.146 4.119 3.960 0.021 0.000 0.301 557 G C -0.791 174.215 174.900 0.177 0.000 1.349 557 G CA -0.434 44.791 45.100 0.207 0.000 0.792 557 G HN -0.157 nan 8.290 nan 0.000 0.481 558 N N -0.747 118.034 118.700 0.135 0.000 2.557 558 N HA 0.143 4.895 4.740 0.021 0.000 0.217 558 N C -0.158 175.423 175.510 0.119 0.000 1.062 558 N CA 0.261 53.378 53.050 0.112 0.000 0.863 558 N CB 0.345 38.879 38.487 0.078 0.000 1.390 558 N HN 0.363 nan 8.380 nan 0.000 0.445 559 N N 0.776 119.553 118.700 0.129 0.000 2.399 559 N HA 0.421 5.174 4.740 0.021 0.000 0.295 559 N C -0.750 174.855 175.510 0.158 0.000 1.048 559 N CA -0.218 52.890 53.050 0.098 0.000 0.886 559 N CB 2.064 40.671 38.487 0.201 0.000 1.185 559 N HN 0.039 nan 8.380 nan 0.000 0.487 560 I N 1.626 122.241 120.570 0.075 0.000 2.433 560 I HA 0.328 4.510 4.170 0.021 0.000 0.292 560 I C -0.712 175.487 176.117 0.136 0.000 1.001 560 I CA -1.023 60.372 61.300 0.158 0.000 1.119 560 I CB 1.973 40.024 38.000 0.086 0.000 1.289 560 I HN 0.143 nan 8.210 nan 0.000 0.438 561 L N 7.779 129.152 121.223 0.250 0.000 2.296 561 L HA 0.599 4.952 4.340 0.021 0.000 0.286 561 L C -0.852 176.127 176.870 0.182 0.000 1.023 561 L CA -0.089 54.900 54.840 0.248 0.000 0.812 561 L CB 1.152 43.382 42.059 0.284 0.000 1.223 561 L HN 0.418 nan 8.230 nan 0.000 0.421 562 I N 5.706 126.327 120.570 0.085 0.000 2.378 562 I HA 0.385 4.567 4.170 0.021 0.000 0.291 562 I C -0.830 175.313 176.117 0.043 0.000 0.992 562 I CA -0.807 60.533 61.300 0.067 0.000 1.154 562 I CB 1.856 39.847 38.000 -0.016 0.000 1.315 562 I HN 0.258 nan 8.210 nan 0.000 0.448 563 V N 6.714 126.671 119.914 0.071 0.000 2.334 563 V HA 0.744 4.876 4.120 0.021 0.000 0.281 563 V C 0.302 176.417 176.094 0.035 0.000 1.016 563 V CA 0.020 62.352 62.300 0.054 0.000 0.832 563 V CB 0.700 32.569 31.823 0.076 0.000 0.999 563 V HN 0.976 nan 8.190 nan 0.000 0.439 564 A N 4.217 127.043 122.820 0.009 0.000 3.508 564 A HA 0.693 5.026 4.320 0.021 0.000 0.169 564 A C -0.339 177.157 177.584 -0.147 0.000 0.817 564 A CA -0.347 51.657 52.037 -0.055 0.000 1.256 564 A CB 0.950 20.026 19.000 0.127 0.000 2.053 564 A HN 0.667 nan 8.150 nan 0.000 0.825 565 H N -1.521 117.656 119.070 0.179 0.000 2.737 565 H HA 0.584 5.153 4.556 0.022 0.000 0.358 565 H C 1.290 176.665 175.328 0.078 0.000 1.187 565 H CA -0.155 55.997 56.048 0.173 0.000 1.221 565 H CB 1.850 31.742 29.762 0.218 0.000 1.799 565 H HN 0.695 nan 8.280 nan 0.000 0.568 566 A N 0.943 123.843 122.820 0.134 0.000 1.903 566 A HA -0.257 4.075 4.320 0.021 0.000 0.219 566 A C 2.321 179.975 177.584 0.116 0.000 1.191 566 A CA 2.716 54.774 52.037 0.036 0.000 0.638 566 A CB -0.994 17.976 19.000 -0.051 0.000 0.823 566 A HN 0.732 nan 8.150 nan 0.000 0.451 567 S N -0.537 115.328 115.700 0.276 0.000 2.423 567 S HA -0.093 4.389 4.470 0.021 0.000 0.231 567 S C 1.885 176.775 174.600 0.483 0.000 1.014 567 S CA 1.403 59.868 58.200 0.442 0.000 0.965 567 S CB -0.582 63.105 63.200 0.812 0.000 0.785 567 S HN 0.485 nan 8.310 nan 0.000 0.495 568 S N 2.184 118.113 115.700 0.382 0.000 2.402 568 S HA 0.063 4.545 4.470 0.021 0.000 0.229 568 S C 1.658 176.339 174.600 0.135 0.000 1.021 568 S CA 1.034 59.394 58.200 0.268 0.000 0.974 568 S CB -0.561 62.782 63.200 0.238 0.000 0.800 568 S HN 0.325 nan 8.310 nan 0.000 0.484 569 L N 1.658 122.941 121.223 0.101 0.000 1.989 569 L HA -0.121 4.231 4.340 0.021 0.000 0.211 569 L C 2.606 179.503 176.870 0.046 0.000 1.071 569 L CA 1.791 56.654 54.840 0.037 0.000 0.749 569 L CB -0.545 41.523 42.059 0.015 0.000 0.890 569 L HN 0.311 nan 8.230 nan 0.000 0.431 570 E N -0.845 119.414 120.200 0.098 0.000 2.076 570 E HA -0.145 4.217 4.350 0.021 0.000 0.190 570 E C 2.213 178.880 176.600 0.112 0.000 0.979 570 E CA 0.833 57.309 56.400 0.127 0.000 0.807 570 E CB 0.024 29.847 29.700 0.205 0.000 0.761 570 E HN 0.438 nan 8.360 nan 0.000 0.454 571 A N 0.520 123.440 122.820 0.167 0.000 1.902 571 A HA -0.189 4.143 4.320 0.021 0.000 0.217 571 A C 2.397 179.888 177.584 -0.156 0.000 1.181 571 A CA 1.402 53.394 52.037 -0.075 0.000 0.623 571 A CB -0.790 18.062 19.000 -0.247 0.000 0.818 571 A HN 0.466 nan 8.150 nan 0.000 0.443 572 C N -0.848 118.398 119.300 -0.090 0.000 2.448 572 C HA 0.027 4.500 4.460 0.021 0.000 0.280 572 C C 2.845 177.761 174.990 -0.122 0.000 1.398 572 C CA 1.451 60.402 59.018 -0.112 0.000 1.774 572 C CB -1.091 26.588 27.740 -0.101 0.000 1.888 572 C HN 0.808 nan 8.230 nan 0.000 0.519 573 T N -2.506 111.987 114.554 -0.102 0.000 2.971 573 T HA -0.014 4.348 4.350 0.021 0.000 0.252 573 T C 1.664 176.298 174.700 -0.110 0.000 1.022 573 T CA 0.858 62.891 62.100 -0.111 0.000 0.980 573 T CB -0.762 68.062 68.868 -0.073 0.000 1.044 573 T HN 0.634 nan 8.240 nan 0.000 0.501 574 C N 1.863 121.091 119.300 -0.121 0.000 2.455 574 C HA 0.006 4.479 4.460 0.021 0.000 0.281 574 C C 2.633 177.476 174.990 -0.245 0.000 1.237 574 C CA 1.145 60.081 59.018 -0.135 0.000 1.726 574 C CB -1.477 26.198 27.740 -0.108 0.000 2.068 574 C HN 0.491 nan 8.230 nan 0.000 0.466 575 Q N 0.379 119.917 119.800 -0.437 0.000 2.167 575 Q HA -0.053 4.300 4.340 0.021 0.000 0.202 575 Q C 2.220 177.783 176.000 -0.728 0.000 0.970 575 Q CA 1.128 56.458 55.803 -0.789 0.000 0.855 575 Q CB -0.316 27.534 28.738 -1.479 0.000 0.911 575 Q HN 0.708 nan 8.270 nan 0.000 0.438 576 L N 0.967 121.965 121.223 -0.374 0.000 2.089 576 L HA -0.265 4.088 4.340 0.021 0.000 0.213 576 L C 1.550 178.433 176.870 0.022 0.000 1.079 576 L CA 1.917 56.746 54.840 -0.018 0.000 0.758 576 L CB -0.119 41.863 42.059 -0.128 0.000 0.891 576 L HN 0.206 nan 8.230 nan 0.000 0.433 577 Q N -1.226 118.552 119.800 -0.036 0.000 2.360 577 Q HA 0.244 4.596 4.340 0.021 0.000 0.202 577 Q C 1.196 177.183 176.000 -0.022 0.000 0.915 577 Q CA 0.482 56.302 55.803 0.029 0.000 0.943 577 Q CB 0.350 29.101 28.738 0.022 0.000 1.064 577 Q HN 0.634 nan 8.270 nan 0.000 0.511 578 G N 1.177 109.913 108.800 -0.105 0.000 2.143 578 G HA2 -0.275 3.697 3.960 0.021 0.000 0.248 578 G HA3 -0.275 3.697 3.960 0.021 0.000 0.248 578 G C -0.032 174.803 174.900 -0.109 0.000 0.991 578 G CA -0.047 44.984 45.100 -0.115 0.000 0.689 578 G HN 0.238 nan 8.290 nan 0.000 0.522 579 L N 0.750 121.903 121.223 -0.117 0.000 2.399 579 L HA 0.534 4.886 4.340 0.021 0.000 0.266 579 L C 0.932 177.734 176.870 -0.114 0.000 1.114 579 L CA -0.626 54.163 54.840 -0.086 0.000 0.804 579 L CB 1.398 43.424 42.059 -0.056 0.000 1.146 579 L HN 0.117 nan 8.230 nan 0.000 0.451 580 S N 1.818 117.472 115.700 -0.076 0.000 2.523 580 S HA 0.276 4.759 4.470 0.021 0.000 0.275 580 S C -2.170 172.396 174.600 -0.057 0.000 1.281 580 S CA -0.970 57.184 58.200 -0.077 0.000 1.050 580 S CB 0.783 63.955 63.200 -0.046 0.000 0.937 580 S HN 0.350 nan 8.310 nan 0.000 0.492 581 P HA 0.059 nan 4.420 nan 0.000 0.266 581 P C -0.263 177.071 177.300 0.058 0.000 1.195 581 P CA -0.093 62.986 63.100 -0.036 0.000 0.768 581 P CB 0.345 31.957 31.700 -0.147 0.000 0.838 582 Q N 1.712 121.597 119.800 0.143 0.000 2.454 582 Q HA 0.104 4.456 4.340 0.021 0.000 0.247 582 Q C 0.555 176.639 176.000 0.140 0.000 1.028 582 Q CA -0.471 55.420 55.803 0.146 0.000 0.910 582 Q CB 0.138 28.998 28.738 0.202 0.000 1.276 582 Q HN 0.496 nan 8.270 nan 0.000 0.489 583 N N -0.529 118.203 118.700 0.053 0.000 2.307 583 N HA -0.112 4.641 4.740 0.021 0.000 0.230 583 N C 0.524 175.883 175.510 -0.251 0.000 1.297 583 N CA 0.532 53.553 53.050 -0.048 0.000 0.884 583 N CB 0.380 38.850 38.487 -0.029 0.000 1.115 583 N HN 0.605 nan 8.380 nan 0.000 0.436 584 S N -0.244 115.088 115.700 -0.613 0.000 2.442 584 S HA -0.152 4.330 4.470 0.021 0.000 0.236 584 S C 1.220 175.738 174.600 -0.136 0.000 1.007 584 S CA 0.724 58.410 58.200 -0.857 0.000 0.965 584 S CB -0.375 62.299 63.200 -0.876 0.000 0.773 584 S HN 0.618 nan 8.310 nan 0.000 0.504 585 K N 1.190 121.557 120.400 -0.054 0.000 2.031 585 K HA -0.017 4.315 4.320 0.021 0.000 0.205 585 K C 1.707 178.349 176.600 0.070 0.000 1.049 585 K CA 1.413 57.724 56.287 0.041 0.000 0.939 585 K CB -0.255 32.261 32.500 0.026 0.000 0.717 585 K HN 0.258 nan 8.250 nan 0.000 0.438 586 D N 0.603 121.039 120.400 0.059 0.000 2.144 586 D HA -0.160 4.492 4.640 0.021 0.000 0.199 586 D C 1.618 177.994 176.300 0.126 0.000 0.984 586 D CA 0.820 54.866 54.000 0.077 0.000 0.834 586 D CB -0.261 40.580 40.800 0.067 0.000 0.955 586 D HN 0.043 nan 8.370 nan 0.000 0.465 587 F N 1.414 121.371 119.950 0.011 0.000 2.065 587 F HA -0.255 4.284 4.527 0.020 0.000 0.298 587 F C 2.240 178.128 175.800 0.146 0.000 1.112 587 F CA 1.180 59.230 58.000 0.083 0.000 1.212 587 F CB -0.380 38.664 39.000 0.075 0.000 0.975 587 F HN -0.199 nan 8.300 nan 0.000 0.476 588 V N 0.191 120.250 119.914 0.242 0.000 2.407 588 V HA -0.338 3.794 4.120 0.021 0.000 0.248 588 V C 2.412 178.521 176.094 0.024 0.000 1.055 588 V CA 2.282 64.704 62.300 0.204 0.000 1.049 588 V CB -0.722 31.307 31.823 0.344 0.000 0.662 588 V HN 0.461 nan 8.190 nan 0.000 0.455 589 Q N -0.987 118.826 119.800 0.022 0.000 2.084 589 Q HA -0.247 4.106 4.340 0.021 0.000 0.202 589 Q C 2.316 178.281 176.000 -0.059 0.000 0.978 589 Q CA 1.966 57.760 55.803 -0.015 0.000 0.844 589 Q CB -0.183 28.557 28.738 0.005 0.000 0.898 589 Q HN 0.566 nan 8.270 nan 0.000 0.426 590 M N -0.020 119.532 119.600 -0.081 0.000 2.117 590 M HA -0.128 4.364 4.480 0.021 0.000 0.262 590 M C 1.922 178.121 176.300 -0.168 0.000 1.065 590 M CA 1.309 56.541 55.300 -0.112 0.000 1.114 590 M CB -0.508 32.028 32.600 -0.107 0.000 1.361 590 M HN 0.163 nan 8.290 nan 0.000 0.408 591 V N 2.317 122.076 119.914 -0.260 0.000 2.332 591 V HA -0.300 3.832 4.120 0.021 0.000 0.248 591 V C 2.566 178.552 176.094 -0.179 0.000 1.055 591 V CA 2.436 64.584 62.300 -0.253 0.000 1.038 591 V CB -0.996 30.663 31.823 -0.274 0.000 0.651 591 V HN 0.626 nan 8.190 nan 0.000 0.450 592 R N 0.566 120.971 120.500 -0.158 0.000 2.285 592 R HA -0.117 4.235 4.340 0.021 0.000 0.213 592 R C 1.863 178.076 176.300 -0.146 0.000 1.068 592 R CA 1.254 57.260 56.100 -0.156 0.000 1.004 592 R CB -0.419 29.803 30.300 -0.130 0.000 0.873 592 R HN 0.397 nan 8.270 nan 0.000 0.467 593 K N 0.746 121.070 120.400 -0.126 0.000 2.418 593 K HA 0.162 4.495 4.320 0.021 0.000 0.195 593 K C 0.221 176.750 176.600 -0.118 0.000 1.035 593 K CA 0.266 56.488 56.287 -0.109 0.000 1.003 593 K CB 0.218 32.669 32.500 -0.080 0.000 0.793 593 K HN 0.189 nan 8.250 nan 0.000 0.494 594 I N 4.119 124.608 120.570 -0.134 0.000 2.396 594 I HA 0.089 4.271 4.170 0.021 0.000 0.289 594 I C -1.909 174.099 176.117 -0.181 0.000 1.056 594 I CA -2.185 59.041 61.300 -0.124 0.000 1.365 594 I CB 0.582 38.520 38.000 -0.104 0.000 1.407 594 I HN -0.061 nan 8.210 nan 0.000 0.509 595 P HA 0.070 nan 4.420 nan 0.000 0.274 595 P C -0.967 176.225 177.300 -0.180 0.000 1.256 595 P CA -0.345 62.626 63.100 -0.215 0.000 0.795 595 P CB 0.432 32.061 31.700 -0.119 0.000 1.038 596 Y N 0.433 120.685 120.300 -0.080 0.000 2.811 596 Y HA -0.062 4.503 4.550 0.025 0.000 0.334 596 Y C 1.852 177.737 175.900 -0.024 0.000 1.247 596 Y CA 0.444 58.505 58.100 -0.066 0.000 1.526 596 Y CB -0.346 38.112 38.460 -0.004 0.000 1.284 596 Y HN 0.200 nan 8.280 nan 0.000 0.586 597 L N 0.894 122.216 121.223 0.166 0.000 4.555 597 L HA -0.212 4.140 4.340 0.021 0.000 0.431 597 L C 0.982 177.942 176.870 0.150 0.000 1.136 597 L CA 1.276 56.204 54.840 0.146 0.000 0.972 597 L CB -2.008 40.141 42.059 0.150 0.000 1.999 597 L HN 0.951 nan 8.230 nan 0.000 0.900 598 G N -0.275 108.577 108.800 0.086 0.000 2.353 598 G HA2 0.194 4.167 3.960 0.021 0.000 0.239 598 G HA3 0.194 4.167 3.960 0.021 0.000 0.239 598 G C -0.742 174.246 174.900 0.146 0.000 1.295 598 G CA -0.024 45.128 45.100 0.086 0.000 0.884 598 G HN 0.213 nan 8.290 nan 0.000 0.537 599 F N 3.427 123.382 119.950 0.008 0.000 2.562 599 F HA 0.488 5.026 4.527 0.018 0.000 0.319 599 F C 0.366 176.194 175.800 0.047 0.000 1.154 599 F CA -1.030 56.986 58.000 0.026 0.000 0.931 599 F CB 1.270 40.268 39.000 -0.004 0.000 1.198 599 F HN 0.794 nan 8.300 nan 0.000 0.444 600 C N 2.522 121.802 119.300 -0.032 0.000 2.771 600 C HA 0.939 5.411 4.460 0.021 0.000 0.333 600 C C -0.603 174.455 174.990 0.113 0.000 1.267 600 C CA -0.823 58.252 59.018 0.094 0.000 1.721 600 C CB 1.264 29.033 27.740 0.049 0.000 2.222 600 C HN 0.860 nan 8.230 nan 0.000 0.485 601 S N -0.037 115.797 115.700 0.224 0.000 2.614 601 S HA 0.693 5.175 4.470 0.021 0.000 0.288 601 S C -0.935 173.780 174.600 0.193 0.000 1.137 601 S CA -0.291 58.108 58.200 0.332 0.000 0.992 601 S CB 0.645 64.177 63.200 0.553 0.000 1.026 601 S HN 1.046 nan 8.310 nan 0.000 0.486 602 C N 3.207 122.585 119.300 0.130 0.000 2.435 602 C HA 0.745 5.217 4.460 0.021 0.000 0.333 602 C C 0.012 175.178 174.990 0.294 0.000 1.202 602 C CA -0.584 58.555 59.018 0.201 0.000 1.830 602 C CB 1.144 28.996 27.740 0.186 0.000 2.326 602 C HN 0.965 nan 8.230 nan 0.000 0.507 603 E N 1.035 121.408 120.200 0.288 0.000 2.266 603 E HA 0.360 4.723 4.350 0.021 0.000 0.268 603 E C -1.127 175.369 176.600 -0.173 0.000 0.879 603 E CA -0.320 56.143 56.400 0.106 0.000 0.762 603 E CB 1.397 31.125 29.700 0.046 0.000 1.199 603 E HN 0.764 nan 8.360 nan 0.000 0.422 604 E N 3.844 123.658 120.200 -0.643 0.000 2.175 604 E HA 0.197 4.560 4.350 0.021 0.000 0.278 604 E C -0.956 175.332 176.600 -0.520 0.000 0.969 604 E CA -0.751 55.005 56.400 -1.072 0.000 0.796 604 E CB 1.050 29.714 29.700 -1.727 0.000 1.104 604 E HN 0.429 nan 8.360 nan 0.000 0.395 605 L N 6.264 127.236 121.223 -0.418 0.000 2.448 605 L HA 0.216 4.568 4.340 0.021 0.000 0.278 605 L C 0.724 177.470 176.870 -0.207 0.000 1.201 605 L CA 1.119 55.818 54.840 -0.235 0.000 1.036 605 L CB -0.391 41.564 42.059 -0.173 0.000 1.325 605 L HN 0.948 nan 8.230 nan 0.000 0.441 606 G N 3.111 111.805 108.800 -0.176 0.000 2.591 606 G HA2 -0.318 3.654 3.960 0.021 0.000 0.298 606 G HA3 -0.318 3.654 3.960 0.021 0.000 0.298 606 G C 0.431 175.245 174.900 -0.142 0.000 1.195 606 G CA 0.302 45.323 45.100 -0.130 0.000 0.989 606 G HN 0.505 nan 8.290 nan 0.000 0.551 607 E N 1.792 121.931 120.200 -0.103 0.000 2.723 607 E HA 0.277 4.640 4.350 0.021 0.000 0.219 607 E C 1.775 178.328 176.600 -0.080 0.000 1.060 607 E CA 0.840 57.188 56.400 -0.086 0.000 1.291 607 E CB 0.149 29.819 29.700 -0.049 0.000 1.265 607 E HN 0.705 nan 8.360 nan 0.000 0.438 608 T N -3.775 110.711 114.554 -0.113 0.000 3.051 608 T HA 0.170 4.532 4.350 0.021 0.000 0.255 608 T C 1.557 176.218 174.700 -0.065 0.000 1.085 608 T CA 0.564 62.615 62.100 -0.083 0.000 1.109 608 T CB 0.268 69.081 68.868 -0.092 0.000 0.921 608 T HN 0.235 nan 8.240 nan 0.000 0.488 609 G N 1.589 110.323 108.800 -0.112 0.000 2.143 609 G HA2 -0.202 3.770 3.960 0.021 0.000 0.248 609 G HA3 -0.202 3.770 3.960 0.021 0.000 0.248 609 G C -0.039 174.861 174.900 -0.001 0.000 0.991 609 G CA 0.141 45.232 45.100 -0.016 0.000 0.689 609 G HN 0.669 nan 8.290 nan 0.000 0.522 610 I N -0.101 120.365 120.570 -0.174 0.000 2.315 610 I HA 0.510 4.692 4.170 0.021 0.000 0.291 610 I C 0.099 176.065 176.117 -0.252 0.000 1.006 610 I CA -0.814 60.435 61.300 -0.086 0.000 1.265 610 I CB 0.675 38.633 38.000 -0.071 0.000 1.387 610 I HN 0.101 nan 8.210 nan 0.000 0.475 611 W N 5.651 126.946 121.300 -0.008 0.000 2.606 611 W HA 0.555 5.227 4.660 0.021 0.000 0.332 611 W C -0.480 176.031 176.519 -0.012 0.000 1.052 611 W CA -0.428 56.908 57.345 -0.014 0.000 1.223 611 W CB 1.379 30.829 29.460 -0.016 0.000 1.383 611 W HN 0.360 nan 8.180 nan 0.000 0.524 612 Q N 2.064 121.993 119.800 0.214 0.000 2.345 612 Q HA 0.583 4.935 4.340 0.021 0.000 0.275 612 Q C -1.303 174.779 176.000 0.137 0.000 1.063 612 Q CA -1.040 54.843 55.803 0.133 0.000 0.819 612 Q CB 1.872 30.650 28.738 0.068 0.000 1.356 612 Q HN 0.524 nan 8.270 nan 0.000 0.418 613 L N 2.719 124.006 121.223 0.106 0.000 2.490 613 L HA 0.265 4.617 4.340 0.021 0.000 0.274 613 L C 0.168 177.098 176.870 0.100 0.000 1.201 613 L CA 0.612 55.513 54.840 0.102 0.000 0.869 613 L CB 0.640 42.745 42.059 0.077 0.000 1.123 613 L HN 0.965 nan 8.230 nan 0.000 0.484 614 T N -1.656 112.971 114.554 0.123 0.000 2.887 614 T HA 0.337 4.700 4.350 0.021 0.000 0.292 614 T C -0.755 174.023 174.700 0.130 0.000 1.087 614 T CA -1.191 60.980 62.100 0.118 0.000 1.009 614 T CB 1.576 70.525 68.868 0.134 0.000 1.203 614 T HN 0.338 nan 8.240 nan 0.000 0.518 615 D N 2.765 123.230 120.400 0.108 0.000 2.493 615 D HA 0.233 4.885 4.640 0.021 0.000 0.240 615 D C -2.133 174.253 176.300 0.143 0.000 1.142 615 D CA -0.470 53.592 54.000 0.103 0.000 0.872 615 D CB 0.451 41.293 40.800 0.071 0.000 1.173 615 D HN 0.346 nan 8.370 nan 0.000 0.467 616 P HA 0.081 nan 4.420 nan 0.000 0.270 616 P C -1.684 175.651 177.300 0.057 0.000 1.223 616 P CA -0.984 62.227 63.100 0.186 0.000 0.785 616 P CB 0.079 31.909 31.700 0.216 0.000 0.923 617 P HA 0.036 nan 4.420 nan 0.000 0.242 617 P C 0.124 177.327 177.300 -0.162 0.000 1.197 617 P CA 0.864 63.923 63.100 -0.068 0.000 0.765 617 P CB 0.040 31.679 31.700 -0.102 0.000 0.936 618 I N -4.396 116.028 120.570 -0.243 0.000 3.042 618 I HA 0.426 4.608 4.170 0.021 0.000 0.310 618 I C -0.545 175.458 176.117 -0.189 0.000 1.117 618 I CA -1.943 59.197 61.300 -0.267 0.000 1.003 618 I CB 1.769 39.502 38.000 -0.446 0.000 1.228 618 I HN -0.384 nan 8.210 nan 0.000 0.443 619 L N 2.580 123.715 121.223 -0.147 0.000 2.453 619 L HA 0.466 4.818 4.340 0.021 0.000 0.261 619 L C -1.841 174.976 176.870 -0.089 0.000 1.179 619 L CA -1.570 53.215 54.840 -0.090 0.000 0.813 619 L CB 0.042 42.063 42.059 -0.064 0.000 1.110 619 L HN 0.525 nan 8.230 nan 0.000 0.466 620 P HA 0.198 nan 4.420 nan 0.000 0.273 620 P C -1.189 176.102 177.300 -0.015 0.000 1.250 620 P CA -0.411 62.677 63.100 -0.019 0.000 0.793 620 P CB 1.130 32.829 31.700 -0.002 0.000 1.011 621 L N 0.134 121.359 121.223 0.003 0.000 2.406 621 L HA 0.495 4.847 4.340 0.021 0.000 0.272 621 L C -1.124 175.759 176.870 0.021 0.000 0.980 621 L CA 0.055 54.909 54.840 0.024 0.000 0.831 621 L CB 1.722 43.806 42.059 0.041 0.000 1.253 621 L HN 0.335 nan 8.230 nan 0.000 0.406 622 T N 2.730 117.303 114.554 0.031 0.000 2.879 622 T HA 0.626 4.988 4.350 0.021 0.000 0.290 622 T C -1.258 173.484 174.700 0.070 0.000 0.993 622 T CA -0.516 61.582 62.100 -0.002 0.000 0.975 622 T CB 1.168 70.035 68.868 -0.002 0.000 0.981 622 T HN 0.828 nan 8.240 nan 0.000 0.439 623 H N -0.027 119.081 119.070 0.065 0.000 2.977 623 H HA 0.834 5.402 4.556 0.020 0.000 0.350 623 H C 0.088 175.454 175.328 0.063 0.000 1.238 623 H CA -1.056 55.036 56.048 0.074 0.000 1.124 623 H CB 0.791 30.623 29.762 0.117 0.000 1.866 623 H HN 0.773 nan 8.280 nan 0.000 0.550 624 G N -0.417 108.554 108.800 0.285 0.000 2.568 624 G HA2 0.551 4.523 3.960 0.021 0.000 0.293 624 G HA3 0.551 4.523 3.960 0.021 0.000 0.293 624 G C -2.342 172.705 174.900 0.244 0.000 1.347 624 G CA -1.686 43.519 45.100 0.175 0.000 1.039 624 G HN 0.730 nan 8.290 nan 0.000 0.523 625 P HA 0.214 nan 4.420 nan 0.000 0.281 625 P C 0.908 178.207 177.300 -0.002 0.000 1.281 625 P CA -0.158 62.963 63.100 0.035 0.000 0.811 625 P CB 1.121 32.825 31.700 0.008 0.000 1.154 626 T N -3.280 111.237 114.554 -0.062 0.000 2.881 626 T HA 0.125 4.488 4.350 0.021 0.000 0.270 626 T C 1.215 175.913 174.700 -0.003 0.000 1.068 626 T CA 0.790 62.860 62.100 -0.050 0.000 1.131 626 T CB -1.290 67.531 68.868 -0.079 0.000 0.871 626 T HN 0.904 nan 8.240 nan 0.000 0.479 627 G N 1.017 109.823 108.800 0.011 0.000 2.601 627 G HA2 0.275 4.247 3.960 0.021 0.000 0.252 627 G HA3 0.275 4.247 3.960 0.021 0.000 0.252 627 G C 0.526 175.468 174.900 0.069 0.000 1.294 627 G CA -0.082 45.042 45.100 0.040 0.000 0.912 627 G HN 1.756 nan 8.290 nan 0.000 0.574 628 G N -1.803 107.054 108.800 0.095 0.000 2.598 628 G HA2 0.158 4.130 3.960 0.021 0.000 0.269 628 G HA3 0.158 4.130 3.960 0.021 0.000 0.269 628 G C 0.020 175.114 174.900 0.324 0.000 1.289 628 G CA 0.501 45.688 45.100 0.145 0.000 0.926 628 G HN 1.721 nan 8.290 nan 0.000 0.567 629 F N 2.156 122.116 119.950 0.017 0.000 2.438 629 F HA 0.343 4.882 4.527 0.020 0.000 0.356 629 F C 1.747 177.582 175.800 0.059 0.000 1.099 629 F CA -0.944 57.082 58.000 0.044 0.000 1.185 629 F CB 1.040 40.065 39.000 0.042 0.000 1.115 629 F HN 0.584 nan 8.300 nan 0.000 0.526 630 N N 2.404 121.230 118.700 0.210 0.000 2.272 630 N HA -0.196 4.556 4.740 0.021 0.000 0.185 630 N C -0.294 175.386 175.510 0.283 0.000 1.014 630 N CA 0.918 54.074 53.050 0.177 0.000 0.870 630 N CB 0.189 38.742 38.487 0.110 0.000 0.975 630 N HN 0.630 nan 8.380 nan 0.000 0.433 631 W N 0.240 121.599 121.300 0.098 0.000 3.256 631 W HA 0.437 5.108 4.660 0.019 0.000 0.324 631 W C -1.359 175.254 176.519 0.155 0.000 1.196 631 W CA -0.769 56.633 57.345 0.096 0.000 1.206 631 W CB 0.962 30.453 29.460 0.052 0.000 1.385 631 W HN -0.310 nan 8.180 nan 0.000 0.522 632 R N 3.593 123.610 120.500 -0.804 0.000 2.807 632 R HA 0.756 5.108 4.340 0.021 0.000 0.276 632 R C 0.143 175.684 176.300 -1.266 0.000 0.979 632 R CA 0.095 55.769 56.100 -0.709 0.000 0.928 632 R CB 1.670 31.780 30.300 -0.316 0.000 1.191 632 R HN 0.836 nan 8.270 nan 0.000 0.471 633 E N 0.000 119.787 120.200 -0.688 0.000 2.725 633 E HA 0.000 4.362 4.350 0.021 0.000 0.291 633 E CA 0.000 56.154 56.400 -0.411 0.000 0.976 633 E CB 0.000 29.490 29.700 -0.350 0.000 0.812 633 E HN 0.000 nan 8.360 nan 0.000 0.440