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 3mbk_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 ETLL 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 0.000 176.255 176.300 -0.074 0.000 0.893 373 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 373 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 374 C N 2.325 121.576 119.300 -0.081 0.000 2.455 374 C HA 0.585 5.103 4.460 0.097 0.000 0.320 374 C C -0.701 174.108 174.990 -0.303 0.000 1.226 374 C CA -0.721 58.162 59.018 -0.226 0.000 1.569 374 C CB 1.342 28.723 27.740 -0.599 0.000 2.200 374 C HN 0.666 nan 8.230 nan 0.000 0.491 375 L N 3.828 124.958 121.223 -0.155 0.000 2.276 375 L HA 0.672 5.070 4.340 0.097 0.000 0.286 375 L C -1.157 175.575 176.870 -0.230 0.000 1.024 375 L CA 0.189 54.904 54.840 -0.208 0.000 0.826 375 L CB -0.100 41.857 42.059 -0.171 0.000 1.211 375 L HN 0.492 nan 8.230 nan 0.000 0.422 376 F N 4.770 124.718 119.950 -0.004 0.000 2.404 376 F HA 0.631 5.216 4.527 0.097 0.000 0.339 376 F C 0.117 175.746 175.800 -0.285 0.000 1.105 376 F CA -0.829 57.066 58.000 -0.176 0.000 1.087 376 F CB 1.561 40.481 39.000 -0.133 0.000 1.143 376 F HN 0.097 nan 8.300 nan 0.000 0.491 377 V N 2.651 122.435 119.914 -0.216 0.000 2.577 377 V HA 0.629 4.807 4.120 0.097 0.000 0.303 377 V C -0.455 175.450 176.094 -0.314 0.000 1.042 377 V CA -0.902 61.286 62.300 -0.186 0.000 0.872 377 V CB 1.643 33.419 31.823 -0.077 0.000 0.998 377 V HN 1.062 nan 8.190 nan 0.000 0.423 378 C N 3.200 122.376 119.300 -0.207 0.000 3.080 378 C HA 0.861 5.379 4.460 0.097 0.000 0.307 378 C C -0.292 174.693 174.990 -0.008 0.000 1.311 378 C CA -1.110 57.839 59.018 -0.115 0.000 1.533 378 C CB 1.817 29.524 27.740 -0.055 0.000 1.970 378 C HN 1.024 nan 8.230 nan 0.000 0.467 379 R N 0.622 121.127 120.500 0.008 0.000 2.531 379 R HA 0.461 4.859 4.340 0.097 0.000 0.273 379 R C 0.465 176.749 176.300 -0.026 0.000 1.070 379 R CA -0.084 55.998 56.100 -0.030 0.000 1.112 379 R CB 0.555 30.796 30.300 -0.098 0.000 1.049 379 R HN 1.048 nan 8.270 nan 0.000 0.508 380 H N 0.418 119.534 119.070 0.078 0.000 2.895 380 H HA 0.226 4.839 4.556 0.095 0.000 0.371 380 H C 0.376 175.776 175.328 0.121 0.000 1.219 380 H CA 0.010 56.102 56.048 0.074 0.000 1.431 380 H CB 0.230 30.014 29.762 0.036 0.000 1.414 380 H HN 0.693 nan 8.280 nan 0.000 0.617 381 G N -0.279 108.651 108.800 0.216 0.000 2.616 381 G HA2 0.123 4.141 3.960 0.097 0.000 0.268 381 G HA3 0.123 4.141 3.960 0.097 0.000 0.268 381 G C -0.626 174.154 174.900 -0.201 0.000 1.213 381 G CA -0.608 44.525 45.100 0.055 0.000 0.926 381 G HN 0.946 nan 8.290 nan 0.000 0.523 382 E N -0.221 119.567 120.200 -0.687 0.000 2.708 382 E HA -0.037 4.371 4.350 0.097 0.000 0.260 382 E C 0.610 176.934 176.600 -0.460 0.000 0.937 382 E CA 0.173 55.841 56.400 -1.220 0.000 0.953 382 E CB 0.297 29.650 29.700 -0.578 0.000 0.915 382 E HN 0.479 nan 8.360 nan 0.000 0.487 383 R N 3.940 124.237 120.500 -0.337 0.000 2.407 383 R HA 0.241 4.639 4.340 0.097 0.000 0.303 383 R C 0.706 176.904 176.300 -0.169 0.000 0.981 383 R CA -0.737 55.276 56.100 -0.145 0.000 0.905 383 R CB 0.809 31.074 30.300 -0.058 0.000 1.099 383 R HN 0.588 nan 8.270 nan 0.000 0.459 384 M N 2.082 121.538 119.600 -0.241 0.000 2.159 384 M HA -0.194 4.344 4.480 0.097 0.000 0.263 384 M C 1.137 177.170 176.300 -0.446 0.000 1.063 384 M CA 2.092 57.235 55.300 -0.262 0.000 1.110 384 M CB -0.251 32.088 32.600 -0.434 0.000 1.374 384 M HN 0.871 nan 8.290 nan 0.000 0.411 385 D N -1.076 118.866 120.400 -0.764 0.000 2.178 385 D HA -0.121 4.577 4.640 0.097 0.000 0.202 385 D C 1.835 178.002 176.300 -0.221 0.000 0.974 385 D CA 1.383 54.915 54.000 -0.779 0.000 0.841 385 D CB -1.039 39.408 40.800 -0.588 0.000 0.953 385 D HN 0.348 nan 8.370 nan 0.000 0.478 386 V N 0.729 120.566 119.914 -0.128 0.000 2.358 386 V HA -0.183 3.995 4.120 0.097 0.000 0.246 386 V C 2.857 178.901 176.094 -0.084 0.000 1.047 386 V CA 1.123 63.402 62.300 -0.036 0.000 1.035 386 V CB -0.280 31.581 31.823 0.064 0.000 0.658 386 V HN 0.109 nan 8.190 nan 0.000 0.452 387 V N -0.829 118.977 119.914 -0.181 0.000 2.307 387 V HA -0.185 3.993 4.120 0.097 0.000 0.245 387 V C 1.970 177.751 176.094 -0.522 0.000 1.045 387 V CA 2.081 64.125 62.300 -0.427 0.000 1.024 387 V CB -0.617 30.771 31.823 -0.726 0.000 0.651 387 V HN 0.511 nan 8.190 nan 0.000 0.449 388 F N -0.063 119.908 119.950 0.035 0.000 2.695 388 F HA 0.554 5.126 4.527 0.075 0.000 0.303 388 F C 1.443 177.359 175.800 0.193 0.000 1.091 388 F CA 0.433 58.509 58.000 0.128 0.000 1.300 388 F CB -0.241 38.872 39.000 0.189 0.000 1.071 388 F HN 0.287 nan 8.300 nan 0.000 0.578 389 G N 0.682 109.627 108.800 0.241 0.000 2.681 389 G HA2 -0.336 3.682 3.960 0.097 0.000 0.220 389 G HA3 -0.336 3.682 3.960 0.097 0.000 0.220 389 G C 0.849 175.910 174.900 0.269 0.000 1.353 389 G CA 0.051 45.270 45.100 0.198 0.000 0.872 389 G HN 0.242 nan 8.290 nan 0.000 0.557 390 K N -1.081 119.382 120.400 0.106 0.000 2.063 390 K HA -0.071 4.307 4.320 0.097 0.000 0.208 390 K C 1.346 177.847 176.600 -0.164 0.000 1.048 390 K CA 2.173 58.400 56.287 -0.101 0.000 0.928 390 K CB -0.210 32.056 32.500 -0.390 0.000 0.713 390 K HN 0.495 nan 8.250 nan 0.000 0.442 391 Y N 0.684 121.111 120.300 0.212 0.000 2.811 391 Y HA 0.065 4.672 4.550 0.094 0.000 0.330 391 Y C 1.002 177.004 175.900 0.169 0.000 1.081 391 Y CA -0.983 57.200 58.100 0.139 0.000 1.408 391 Y CB -0.456 38.059 38.460 0.092 0.000 1.235 391 Y HN 0.268 nan 8.280 nan 0.000 0.529 392 W N -0.393 121.045 121.300 0.230 0.000 2.374 392 W HA -0.174 4.539 4.660 0.090 0.000 0.288 392 W C 0.567 177.208 176.519 0.203 0.000 1.218 392 W CA 0.786 58.268 57.345 0.228 0.000 1.245 392 W CB -1.083 28.534 29.460 0.261 0.000 1.126 392 W HN 0.251 nan 8.180 nan 0.000 0.545 393 L N 2.541 123.438 121.223 -0.543 0.000 2.127 393 L HA -0.252 4.146 4.340 0.097 0.000 0.211 393 L C 3.032 179.889 176.870 -0.021 0.000 1.089 393 L CA 2.276 56.895 54.840 -0.369 0.000 0.757 393 L CB -1.080 40.834 42.059 -0.242 0.000 0.899 393 L HN 0.086 nan 8.230 nan 0.000 0.434 394 S N -0.923 114.788 115.700 0.019 0.000 2.474 394 S HA -0.191 4.337 4.470 0.097 0.000 0.235 394 S C 1.667 176.240 174.600 -0.045 0.000 0.997 394 S CA 0.694 58.898 58.200 0.006 0.000 0.949 394 S CB -0.224 63.000 63.200 0.040 0.000 0.766 394 S HN 0.544 nan 8.310 nan 0.000 0.517 395 Q N -0.003 119.777 119.800 -0.032 0.000 2.360 395 Q HA 0.199 4.597 4.340 0.097 0.000 0.202 395 Q C 1.154 176.993 176.000 -0.267 0.000 0.915 395 Q CA 0.613 56.340 55.803 -0.126 0.000 0.943 395 Q CB 0.311 28.987 28.738 -0.103 0.000 1.064 395 Q HN 0.932 nan 8.270 nan 0.000 0.511 396 C N -2.761 116.358 119.300 -0.301 0.000 3.692 396 C HA 0.534 5.052 4.460 0.097 0.000 0.277 396 C C -0.473 173.890 174.990 -1.045 0.000 2.095 396 C CA -0.958 57.679 59.018 -0.635 0.000 1.666 396 C CB -0.826 26.630 27.740 -0.474 0.000 3.354 396 C HN 0.009 nan 8.230 nan 0.000 0.474 397 F N 2.474 122.230 119.950 -0.324 0.000 2.581 397 F HA 0.582 5.170 4.527 0.102 0.000 0.311 397 F C -0.030 175.524 175.800 -0.409 0.000 1.113 397 F CA -0.473 57.265 58.000 -0.436 0.000 0.935 397 F CB 1.475 39.984 39.000 -0.817 0.000 1.232 397 F HN 0.156 nan 8.300 nan 0.000 0.445 398 D N 1.210 121.512 120.400 -0.164 0.000 2.506 398 D HA 0.450 5.148 4.640 0.097 0.000 0.272 398 D C 0.963 177.180 176.300 -0.138 0.000 1.214 398 D CA -0.435 53.480 54.000 -0.141 0.000 1.067 398 D CB 0.542 41.277 40.800 -0.107 0.000 1.117 398 D HN 0.517 nan 8.370 nan 0.000 0.578 399 A N -0.698 122.074 122.820 -0.079 0.000 2.121 399 A HA -0.121 4.258 4.320 0.097 0.000 0.218 399 A C 1.667 179.243 177.584 -0.013 0.000 1.154 399 A CA 1.000 53.012 52.037 -0.041 0.000 0.679 399 A CB -0.604 18.382 19.000 -0.024 0.000 0.795 399 A HN 0.524 nan 8.150 nan 0.000 0.458 400 K N -1.374 119.015 120.400 -0.017 0.000 2.387 400 K HA 0.260 4.638 4.320 0.097 0.000 0.198 400 K C 0.953 177.577 176.600 0.041 0.000 1.022 400 K CA 0.409 56.708 56.287 0.020 0.000 1.128 400 K CB 0.101 32.613 32.500 0.020 0.000 0.853 400 K HN 0.565 nan 8.250 nan 0.000 0.523 401 G N 2.196 110.973 108.800 -0.039 0.000 2.148 401 G HA2 -0.307 3.711 3.960 0.097 0.000 0.254 401 G HA3 -0.307 3.711 3.960 0.097 0.000 0.254 401 G C -0.222 174.745 174.900 0.112 0.000 0.981 401 G CA -0.020 45.043 45.100 -0.062 0.000 0.670 401 G HN 0.269 nan 8.290 nan 0.000 0.528 402 R N -0.814 119.757 120.500 0.117 0.000 2.404 402 R HA 0.480 4.878 4.340 0.097 0.000 0.291 402 R C 0.038 176.451 176.300 0.189 0.000 1.025 402 R CA -0.903 55.309 56.100 0.186 0.000 0.991 402 R CB 0.951 31.302 30.300 0.085 0.000 1.053 402 R HN 0.219 nan 8.270 nan 0.000 0.479 403 Y N 4.345 124.680 120.300 0.059 0.000 2.526 403 Y HA 0.178 4.788 4.550 0.100 0.000 0.330 403 Y C -0.012 175.736 175.900 -0.252 0.000 1.156 403 Y CA -0.125 57.798 58.100 -0.295 0.000 1.419 403 Y CB 0.324 38.668 38.460 -0.194 0.000 1.250 403 Y HN 0.469 nan 8.280 nan 0.000 0.540 404 I N 4.104 124.028 120.570 -1.078 0.000 2.730 404 I HA 0.648 4.876 4.170 0.097 0.000 0.298 404 I C -1.206 174.234 176.117 -1.129 0.000 1.089 404 I CA -1.368 59.433 61.300 -0.833 0.000 1.041 404 I CB 2.403 40.120 38.000 -0.473 0.000 1.235 404 I HN 0.455 nan 8.210 nan 0.000 0.423 405 R N 2.546 122.620 120.500 -0.710 0.000 2.312 405 R HA 0.461 4.859 4.340 0.097 0.000 0.311 405 R C 0.219 176.314 176.300 -0.341 0.000 1.004 405 R CA -0.301 55.494 56.100 -0.508 0.000 0.902 405 R CB 1.507 31.611 30.300 -0.326 0.000 1.073 405 R HN 0.878 nan 8.270 nan 0.000 0.457 406 T N -2.000 112.364 114.554 -0.316 0.000 3.091 406 T HA 0.162 4.570 4.350 0.097 0.000 0.277 406 T C 0.338 174.949 174.700 -0.149 0.000 0.996 406 T CA -0.403 61.568 62.100 -0.215 0.000 0.897 406 T CB 0.061 68.800 68.868 -0.215 0.000 1.109 406 T HN 0.470 nan 8.240 nan 0.000 0.534 407 N N 0.405 119.014 118.700 -0.152 0.000 2.504 407 N HA 0.292 5.090 4.740 0.097 0.000 0.268 407 N C 0.105 175.617 175.510 0.004 0.000 1.184 407 N CA -0.474 52.560 53.050 -0.027 0.000 0.875 407 N CB 1.933 40.433 38.487 0.021 0.000 1.630 407 N HN 0.033 nan 8.380 nan 0.000 0.486 408 L N 1.380 122.646 121.223 0.071 0.000 2.456 408 L HA -0.007 4.391 4.340 0.097 0.000 0.224 408 L C 1.513 178.476 176.870 0.156 0.000 1.148 408 L CA 0.625 55.515 54.840 0.084 0.000 0.825 408 L CB -0.341 41.785 42.059 0.112 0.000 0.937 408 L HN 0.478 nan 8.230 nan 0.000 0.450 409 N N 0.090 118.920 118.700 0.218 0.000 2.398 409 N HA 0.064 4.862 4.740 0.097 0.000 0.188 409 N C 0.226 175.883 175.510 0.245 0.000 1.122 409 N CA 0.258 53.487 53.050 0.299 0.000 0.866 409 N CB 0.198 38.873 38.487 0.313 0.000 0.970 409 N HN 0.187 nan 8.380 nan 0.000 0.462 410 M N 1.310 120.981 119.600 0.119 0.000 2.363 410 M HA 0.378 4.916 4.480 0.097 0.000 0.343 410 M C -2.134 174.204 176.300 0.064 0.000 1.165 410 M CA -2.010 53.336 55.300 0.077 0.000 1.046 410 M CB 1.783 34.356 32.600 -0.045 0.000 1.648 410 M HN -0.121 nan 8.290 nan 0.000 0.452 411 P HA 0.019 nan 4.420 nan 0.000 0.275 411 P C -0.188 177.168 177.300 0.093 0.000 1.266 411 P CA 0.030 63.181 63.100 0.084 0.000 0.793 411 P CB 0.528 32.253 31.700 0.041 0.000 1.074 412 H N -1.463 117.667 119.070 0.100 0.000 2.529 412 H HA 0.057 4.674 4.556 0.101 0.000 0.277 412 H C 0.800 176.220 175.328 0.152 0.000 0.999 412 H CA 0.918 57.047 56.048 0.135 0.000 1.256 412 H CB 0.360 30.166 29.762 0.073 0.000 1.402 412 H HN 0.508 nan 8.280 nan 0.000 0.566 413 S N -0.277 115.452 115.700 0.049 0.000 2.596 413 S HA 0.584 5.112 4.470 0.097 0.000 0.270 413 S C -1.182 173.133 174.600 -0.476 0.000 1.155 413 S CA -1.050 57.036 58.200 -0.189 0.000 0.827 413 S CB 2.297 65.492 63.200 -0.008 0.000 1.130 413 S HN 0.072 nan 8.310 nan 0.000 0.467 414 L N 0.983 121.876 121.223 -0.550 0.000 2.388 414 L HA 0.615 5.013 4.340 0.097 0.000 0.264 414 L C -2.526 174.362 176.870 0.029 0.000 0.998 414 L CA -2.277 52.395 54.840 -0.280 0.000 0.817 414 L CB 2.186 43.981 42.059 -0.440 0.000 1.338 414 L HN 0.551 nan 8.230 nan 0.000 0.414 415 P HA 0.044 nan 4.420 nan 0.000 0.266 415 P C -0.909 176.538 177.300 0.246 0.000 1.193 415 P CA -0.288 62.918 63.100 0.177 0.000 0.770 415 P CB 0.441 32.239 31.700 0.163 0.000 0.836 416 Q N 1.937 121.833 119.800 0.161 0.000 2.332 416 Q HA 0.208 4.606 4.340 0.097 0.000 0.263 416 Q C -0.118 175.926 176.000 0.074 0.000 0.979 416 Q CA 0.550 56.439 55.803 0.144 0.000 0.885 416 Q CB 0.480 29.278 28.738 0.100 0.000 1.218 416 Q HN 0.276 nan 8.270 nan 0.000 0.405 417 R N 0.753 121.271 120.500 0.030 0.000 2.803 417 R HA 0.282 4.680 4.340 0.097 0.000 0.276 417 R C 1.049 177.319 176.300 -0.051 0.000 0.978 417 R CA -0.017 56.046 56.100 -0.061 0.000 0.939 417 R CB 1.475 31.651 30.300 -0.207 0.000 1.179 417 R HN 0.920 nan 8.270 nan 0.000 0.472 418 S N 0.471 116.136 115.700 -0.058 0.000 2.370 418 S HA -0.137 4.391 4.470 0.097 0.000 0.226 418 S C 1.611 176.172 174.600 -0.065 0.000 1.033 418 S CA 1.274 59.445 58.200 -0.048 0.000 1.011 418 S CB -0.287 62.885 63.200 -0.046 0.000 0.852 418 S HN 0.846 nan 8.310 nan 0.000 0.457 419 G N 0.641 109.380 108.800 -0.102 0.000 3.181 419 G HA2 0.498 4.516 3.960 0.097 0.000 0.219 419 G HA3 0.498 4.516 3.960 0.097 0.000 0.219 419 G C 0.813 175.620 174.900 -0.154 0.000 1.182 419 G CA 0.051 45.075 45.100 -0.126 0.000 0.791 419 G HN 1.177 nan 8.290 nan 0.000 0.537 420 G N -0.045 108.689 108.800 -0.111 0.000 2.741 420 G HA2 -0.169 3.849 3.960 0.097 0.000 0.222 420 G HA3 -0.169 3.849 3.960 0.097 0.000 0.222 420 G C 0.653 175.454 174.900 -0.165 0.000 1.364 420 G CA 0.079 45.128 45.100 -0.084 0.000 0.866 420 G HN 0.930 nan 8.290 nan 0.000 0.555 421 F N -0.067 119.735 119.950 -0.248 0.000 2.269 421 F HA 0.063 4.650 4.527 0.099 0.000 0.301 421 F C 2.475 178.091 175.800 -0.306 0.000 1.082 421 F CA 1.691 59.417 58.000 -0.456 0.000 1.360 421 F CB -0.268 37.921 39.000 -1.351 0.000 1.041 421 F HN 0.373 nan 8.300 nan 0.000 0.512 422 R N 0.629 120.532 120.500 -0.995 0.000 2.237 422 R HA -0.104 4.294 4.340 0.097 0.000 0.219 422 R C 1.140 177.258 176.300 -0.302 0.000 1.080 422 R CA 1.051 56.743 56.100 -0.680 0.000 0.995 422 R CB -0.617 29.252 30.300 -0.719 0.000 0.875 422 R HN 0.326 nan 8.270 nan 0.000 0.462 423 D N -0.156 120.077 120.400 -0.279 0.000 2.263 423 D HA -0.152 4.546 4.640 0.097 0.000 0.208 423 D C 1.109 177.318 176.300 -0.151 0.000 0.971 423 D CA 1.101 54.966 54.000 -0.225 0.000 0.867 423 D CB -0.100 40.537 40.800 -0.272 0.000 0.929 423 D HN 0.259 nan 8.370 nan 0.000 0.492 424 Y N 1.051 121.373 120.300 0.036 0.000 2.509 424 Y HA -0.023 4.587 4.550 0.101 0.000 0.293 424 Y C 2.232 178.346 175.900 0.358 0.000 1.133 424 Y CA 0.529 58.783 58.100 0.256 0.000 1.283 424 Y CB -0.053 38.652 38.460 0.408 0.000 1.001 424 Y HN 0.044 nan 8.280 nan 0.000 0.555 425 E N 0.341 120.714 120.200 0.288 0.000 2.085 425 E HA -0.214 4.194 4.350 0.097 0.000 0.194 425 E C 1.259 178.043 176.600 0.306 0.000 0.994 425 E CA 1.276 57.851 56.400 0.293 0.000 0.801 425 E CB -0.030 29.720 29.700 0.084 0.000 0.743 425 E HN 0.426 nan 8.360 nan 0.000 0.453 426 K N -0.091 120.420 120.400 0.186 0.000 2.372 426 K HA 0.031 4.410 4.320 0.097 0.000 0.200 426 K C -0.361 176.360 176.600 0.202 0.000 1.022 426 K CA 0.069 56.449 56.287 0.154 0.000 1.125 426 K CB 0.630 33.153 32.500 0.038 0.000 0.855 426 K HN -0.093 nan 8.250 nan 0.000 0.524 427 D N 0.798 121.360 120.400 0.270 0.000 3.118 427 D HA 0.163 4.861 4.640 0.097 0.000 0.259 427 D C -1.137 175.396 176.300 0.389 0.000 1.292 427 D CA -0.243 53.937 54.000 0.300 0.000 0.784 427 D CB 0.367 41.303 40.800 0.228 0.000 1.413 427 D HN 0.126 nan 8.370 nan 0.000 0.583 428 A N 2.179 125.205 122.820 0.343 0.000 2.407 428 A HA 0.611 4.989 4.320 0.097 0.000 0.248 428 A C -2.192 175.503 177.584 0.186 0.000 1.082 428 A CA -0.772 51.435 52.037 0.282 0.000 0.785 428 A CB 0.184 19.121 19.000 -0.104 0.000 1.020 428 A HN 0.342 nan 8.150 nan 0.000 0.489 429 P HA 0.396 nan 4.420 nan 0.000 0.278 429 P C -0.151 177.142 177.300 -0.013 0.000 1.266 429 P CA -0.399 62.766 63.100 0.108 0.000 0.807 429 P CB 0.589 32.353 31.700 0.107 0.000 1.094 430 I N -1.931 118.644 120.570 0.009 0.000 2.886 430 I HA 0.395 4.623 4.170 0.097 0.000 0.299 430 I C 0.603 176.729 176.117 0.016 0.000 1.044 430 I CA -0.568 60.726 61.300 -0.010 0.000 1.310 430 I CB 0.620 38.632 38.000 0.019 0.000 1.441 430 I HN 0.315 nan 8.210 nan 0.000 0.578 431 T N 0.951 115.521 114.554 0.027 0.000 2.849 431 T HA 0.295 4.703 4.350 0.097 0.000 0.276 431 T C 1.141 175.914 174.700 0.121 0.000 0.971 431 T CA -0.677 61.485 62.100 0.103 0.000 0.949 431 T CB 1.512 70.462 68.868 0.136 0.000 1.093 431 T HN 0.463 nan 8.240 nan 0.000 0.545 432 V N -0.118 119.899 119.914 0.173 0.000 2.332 432 V HA -0.095 4.083 4.120 0.097 0.000 0.248 432 V C 2.329 178.472 176.094 0.083 0.000 1.055 432 V CA 1.783 64.163 62.300 0.135 0.000 1.038 432 V CB -1.151 30.770 31.823 0.164 0.000 0.651 432 V HN 0.793 nan 8.190 nan 0.000 0.450 433 F N 1.325 121.285 119.950 0.016 0.000 2.234 433 F HA -0.005 4.583 4.527 0.102 0.000 0.299 433 F C 2.365 178.165 175.800 -0.000 0.000 1.087 433 F CA 1.320 59.317 58.000 -0.005 0.000 1.340 433 F CB -1.236 37.755 39.000 -0.015 0.000 1.031 433 F HN 0.191 nan 8.300 nan 0.000 0.500 434 G N -1.328 107.542 108.800 0.118 0.000 2.418 434 G HA2 -0.314 3.704 3.960 0.097 0.000 0.217 434 G HA3 -0.314 3.704 3.960 0.097 0.000 0.217 434 G C 1.970 176.895 174.900 0.042 0.000 1.158 434 G CA 1.062 46.181 45.100 0.032 0.000 0.771 434 G HN 0.502 nan 8.290 nan 0.000 0.545 435 C N 0.521 119.843 119.300 0.038 0.000 2.413 435 C HA 0.020 4.538 4.460 0.097 0.000 0.276 435 C C 2.975 177.961 174.990 -0.006 0.000 1.248 435 C CA 1.502 60.537 59.018 0.028 0.000 1.742 435 C CB -0.857 26.903 27.740 0.032 0.000 2.017 435 C HN 0.483 nan 8.230 nan 0.000 0.481 436 M N -0.120 119.444 119.600 -0.060 0.000 2.132 436 M HA -0.172 4.366 4.480 0.097 0.000 0.263 436 M C 2.331 178.605 176.300 -0.043 0.000 1.065 436 M CA 1.775 57.011 55.300 -0.107 0.000 1.122 436 M CB -0.650 31.786 32.600 -0.273 0.000 1.365 436 M HN 0.492 nan 8.290 nan 0.000 0.411 437 Q N 0.392 120.201 119.800 0.015 0.000 2.061 437 Q HA -0.176 4.222 4.340 0.097 0.000 0.204 437 Q C 2.264 178.296 176.000 0.053 0.000 0.984 437 Q CA 2.009 57.856 55.803 0.074 0.000 0.846 437 Q CB -0.426 28.400 28.738 0.147 0.000 0.902 437 Q HN 0.587 nan 8.270 nan 0.000 0.421 438 A N 1.182 124.032 122.820 0.051 0.000 1.877 438 A HA -0.239 4.139 4.320 0.097 0.000 0.216 438 A C 2.054 179.650 177.584 0.020 0.000 1.186 438 A CA 1.681 53.749 52.037 0.052 0.000 0.620 438 A CB -0.596 18.441 19.000 0.061 0.000 0.822 438 A HN 0.282 nan 8.150 nan 0.000 0.443 439 R N -0.374 120.125 120.500 -0.001 0.000 2.081 439 R HA -0.068 4.330 4.340 0.097 0.000 0.235 439 R C 1.973 178.255 176.300 -0.030 0.000 1.131 439 R CA 1.545 57.631 56.100 -0.023 0.000 0.960 439 R CB -0.405 29.874 30.300 -0.035 0.000 0.856 439 R HN 0.521 nan 8.270 nan 0.000 0.436 440 L N 0.108 121.315 121.223 -0.028 0.000 2.083 440 L HA -0.156 4.242 4.340 0.097 0.000 0.209 440 L C 2.393 179.234 176.870 -0.048 0.000 1.083 440 L CA 0.876 55.695 54.840 -0.036 0.000 0.752 440 L CB -0.250 41.794 42.059 -0.025 0.000 0.899 440 L HN 0.115 nan 8.230 nan 0.000 0.433 441 V N -0.010 119.882 119.914 -0.037 0.000 2.358 441 V HA -0.196 3.982 4.120 0.097 0.000 0.246 441 V C 2.603 178.646 176.094 -0.084 0.000 1.047 441 V CA 1.973 64.227 62.300 -0.077 0.000 1.035 441 V CB -1.093 30.719 31.823 -0.018 0.000 0.658 441 V HN 0.566 nan 8.190 nan 0.000 0.452 442 G N -0.619 108.159 108.800 -0.037 0.000 2.418 442 G HA2 -0.238 3.780 3.960 0.097 0.000 0.217 442 G HA3 -0.238 3.780 3.960 0.097 0.000 0.217 442 G C 1.457 176.325 174.900 -0.052 0.000 1.158 442 G CA 0.865 45.944 45.100 -0.035 0.000 0.771 442 G HN 0.568 nan 8.290 nan 0.000 0.545 443 E N 0.464 120.632 120.200 -0.054 0.000 2.110 443 E HA -0.033 4.375 4.350 0.097 0.000 0.193 443 E C 2.900 179.459 176.600 -0.069 0.000 0.988 443 E CA 0.725 57.092 56.400 -0.055 0.000 0.804 443 E CB -0.153 29.518 29.700 -0.049 0.000 0.745 443 E HN 0.427 nan 8.360 nan 0.000 0.458 444 A N 1.042 123.807 122.820 -0.092 0.000 1.930 444 A HA -0.128 4.250 4.320 0.097 0.000 0.217 444 A C 2.167 179.669 177.584 -0.137 0.000 1.175 444 A CA 0.871 52.837 52.037 -0.118 0.000 0.627 444 A CB -0.531 18.376 19.000 -0.155 0.000 0.815 444 A HN 0.113 nan 8.150 nan 0.000 0.443 445 L N -1.060 120.070 121.223 -0.154 0.000 2.017 445 L HA -0.192 4.206 4.340 0.097 0.000 0.208 445 L C 2.557 179.383 176.870 -0.074 0.000 1.073 445 L CA 1.305 56.060 54.840 -0.142 0.000 0.745 445 L CB -0.551 41.434 42.059 -0.123 0.000 0.894 445 L HN 0.468 nan 8.230 nan 0.000 0.432 446 L N 0.140 121.330 121.223 -0.055 0.000 2.012 446 L HA -0.250 4.148 4.340 0.097 0.000 0.210 446 L C 2.499 179.347 176.870 -0.037 0.000 1.073 446 L CA 1.907 56.726 54.840 -0.035 0.000 0.748 446 L CB -0.574 41.465 42.059 -0.033 0.000 0.891 446 L HN 0.289 nan 8.230 nan 0.000 0.431 447 E N -0.880 119.292 120.200 -0.047 0.000 2.153 447 E HA -0.214 4.194 4.350 0.097 0.000 0.194 447 E C 1.926 178.503 176.600 -0.040 0.000 0.988 447 E CA 1.192 57.567 56.400 -0.042 0.000 0.811 447 E CB -0.122 29.549 29.700 -0.048 0.000 0.746 447 E HN 0.687 nan 8.360 nan 0.000 0.466 448 S N 0.294 115.964 115.700 -0.051 0.000 2.603 448 S HA -0.066 4.462 4.470 0.097 0.000 0.220 448 S C 0.711 175.299 174.600 -0.019 0.000 0.967 448 S CA 0.512 58.687 58.200 -0.043 0.000 0.920 448 S CB -0.122 63.036 63.200 -0.070 0.000 0.773 448 S HN 0.406 nan 8.310 nan 0.000 0.529 449 N N 1.011 119.703 118.700 -0.014 0.000 2.725 449 N HA -0.148 4.650 4.740 0.097 0.000 0.251 449 N C -1.225 174.301 175.510 0.025 0.000 1.031 449 N CA 1.099 54.151 53.050 0.004 0.000 0.720 449 N CB -1.967 36.524 38.487 0.006 0.000 0.930 449 N HN 0.514 nan 8.380 nan 0.000 0.543 450 T N 0.492 115.061 114.554 0.024 0.000 2.781 450 T HA 0.412 4.820 4.350 0.097 0.000 0.305 450 T C 0.305 175.060 174.700 0.092 0.000 1.001 450 T CA -0.528 61.616 62.100 0.073 0.000 0.950 450 T CB 1.158 70.048 68.868 0.036 0.000 0.955 450 T HN 0.068 nan 8.240 nan 0.000 0.471 451 V N 5.503 125.486 119.914 0.114 0.000 2.498 451 V HA 0.297 4.475 4.120 0.097 0.000 0.279 451 V C 0.231 176.420 176.094 0.160 0.000 1.048 451 V CA -0.783 61.580 62.300 0.104 0.000 0.967 451 V CB 0.748 32.616 31.823 0.075 0.000 0.988 451 V HN 0.689 nan 8.190 nan 0.000 0.473 452 I N 4.231 124.889 120.570 0.146 0.000 2.321 452 I HA 0.322 4.551 4.170 0.097 0.000 0.291 452 I C 0.913 177.086 176.117 0.092 0.000 0.998 452 I CA -0.052 61.355 61.300 0.177 0.000 1.227 452 I CB 1.330 39.440 38.000 0.182 0.000 1.368 452 I HN 0.651 nan 8.210 nan 0.000 0.466 453 D N 4.331 124.773 120.400 0.069 0.000 2.301 453 D HA 0.038 4.736 4.640 0.097 0.000 0.206 453 D C 0.013 176.068 176.300 -0.409 0.000 0.979 453 D CA 1.024 54.959 54.000 -0.109 0.000 0.874 453 D CB 0.569 41.352 40.800 -0.029 0.000 0.968 453 D HN 0.561 nan 8.370 nan 0.000 0.510 454 H N -1.223 117.905 119.070 0.096 0.000 2.974 454 H HA 0.427 5.041 4.556 0.097 0.000 0.366 454 H C -1.178 174.201 175.328 0.085 0.000 1.155 454 H CA -0.629 55.452 56.048 0.055 0.000 1.186 454 H CB 2.373 32.217 29.762 0.138 0.000 1.799 454 H HN -0.316 nan 8.280 nan 0.000 0.541 455 V N 3.417 123.369 119.914 0.063 0.000 2.531 455 V HA 0.354 4.532 4.120 0.097 0.000 0.301 455 V C -1.071 174.939 176.094 -0.140 0.000 1.034 455 V CA -0.779 61.556 62.300 0.059 0.000 0.865 455 V CB 0.953 32.793 31.823 0.029 0.000 0.995 455 V HN 0.665 nan 8.190 nan 0.000 0.424 456 Y N 2.956 123.239 120.300 -0.029 0.000 2.509 456 Y HA 0.762 5.370 4.550 0.096 0.000 0.341 456 Y C 0.395 176.272 175.900 -0.039 0.000 1.038 456 Y CA -0.647 57.402 58.100 -0.085 0.000 1.089 456 Y CB 2.140 40.556 38.460 -0.074 0.000 1.241 456 Y HN 0.883 nan 8.280 nan 0.000 0.468 457 C N -0.787 118.572 119.300 0.097 0.000 3.173 457 C HA 0.767 5.285 4.460 0.097 0.000 0.310 457 C C -0.043 174.983 174.990 0.060 0.000 1.306 457 C CA -1.164 57.895 59.018 0.068 0.000 1.426 457 C CB 1.048 28.807 27.740 0.031 0.000 1.800 457 C HN 0.905 nan 8.230 nan 0.000 0.470 458 S N 1.979 117.708 115.700 0.049 0.000 2.573 458 S HA 0.369 4.897 4.470 0.097 0.000 0.277 458 S C -0.779 173.777 174.600 -0.073 0.000 1.346 458 S CA -0.248 57.989 58.200 0.061 0.000 1.034 458 S CB 0.680 63.982 63.200 0.170 0.000 0.879 458 S HN 0.789 nan 8.310 nan 0.000 0.528 459 P HA 0.010 nan 4.420 nan 0.000 0.230 459 P C 0.075 177.064 177.300 -0.520 0.000 1.158 459 P CA 0.221 63.010 63.100 -0.519 0.000 0.769 459 P CB -0.234 30.840 31.700 -1.043 0.000 0.807 460 S N 0.843 116.359 115.700 -0.306 0.000 2.563 460 S HA -0.036 4.492 4.470 0.097 0.000 0.294 460 S C 1.422 176.074 174.600 0.086 0.000 1.279 460 S CA -0.404 57.851 58.200 0.091 0.000 1.069 460 S CB 0.122 63.553 63.200 0.386 0.000 0.828 460 S HN -0.005 nan 8.310 nan 0.000 0.497 461 L N 5.316 126.639 121.223 0.167 0.000 2.042 461 L HA -0.191 4.207 4.340 0.097 0.000 0.210 461 L C 2.547 179.472 176.870 0.092 0.000 1.076 461 L CA 1.788 56.709 54.840 0.136 0.000 0.749 461 L CB -0.557 41.624 42.059 0.203 0.000 0.893 461 L HN 0.805 nan 8.230 nan 0.000 0.432 462 R N -1.449 119.087 120.500 0.059 0.000 2.127 462 R HA -0.163 4.235 4.340 0.097 0.000 0.238 462 R C 2.120 178.428 176.300 0.014 0.000 1.134 462 R CA 1.784 57.868 56.100 -0.026 0.000 0.975 462 R CB -1.751 28.397 30.300 -0.254 0.000 0.865 462 R HN 0.443 nan 8.270 nan 0.000 0.447 463 C N 0.790 120.094 119.300 0.006 0.000 2.466 463 C HA 0.059 4.577 4.460 0.097 0.000 0.278 463 C C 2.859 177.877 174.990 0.047 0.000 1.288 463 C CA 0.171 59.204 59.018 0.024 0.000 1.722 463 C CB -0.465 27.237 27.740 -0.063 0.000 2.017 463 C HN 0.346 nan 8.230 nan 0.000 0.488 464 V N 1.043 120.980 119.914 0.039 0.000 2.287 464 V HA -0.294 3.884 4.120 0.097 0.000 0.248 464 V C 2.495 178.640 176.094 0.085 0.000 1.053 464 V CA 2.028 64.357 62.300 0.049 0.000 1.027 464 V CB -0.991 30.852 31.823 0.034 0.000 0.646 464 V HN 0.612 nan 8.190 nan 0.000 0.447 465 Q N -0.356 119.495 119.800 0.085 0.000 2.124 465 Q HA -0.178 4.220 4.340 0.097 0.000 0.202 465 Q C 2.365 178.445 176.000 0.132 0.000 0.977 465 Q CA 2.042 57.910 55.803 0.108 0.000 0.850 465 Q CB -0.424 28.366 28.738 0.087 0.000 0.901 465 Q HN 0.647 nan 8.270 nan 0.000 0.429 466 T N 0.948 115.569 114.554 0.112 0.000 2.708 466 T HA -0.166 4.242 4.350 0.097 0.000 0.266 466 T C 1.948 176.711 174.700 0.106 0.000 1.037 466 T CA 1.268 63.435 62.100 0.113 0.000 1.146 466 T CB -0.331 68.617 68.868 0.133 0.000 0.865 466 T HN 0.412 nan 8.240 nan 0.000 0.435 467 A N 1.093 123.975 122.820 0.104 0.000 1.908 467 A HA -0.198 4.180 4.320 0.097 0.000 0.218 467 A C 2.020 179.657 177.584 0.088 0.000 1.181 467 A CA 2.339 54.430 52.037 0.089 0.000 0.627 467 A CB -1.030 18.015 19.000 0.074 0.000 0.818 467 A HN 0.678 nan 8.150 nan 0.000 0.445 468 H N 0.339 119.428 119.070 0.031 0.000 2.352 468 H HA -0.085 4.529 4.556 0.096 0.000 0.299 468 H C 1.987 177.332 175.328 0.028 0.000 1.097 468 H CA 2.139 58.202 56.048 0.026 0.000 1.311 468 H CB -0.096 29.680 29.762 0.024 0.000 1.377 468 H HN 0.461 nan 8.280 nan 0.000 0.504 469 N N -0.068 118.646 118.700 0.023 0.000 2.270 469 N HA -0.086 4.712 4.740 0.097 0.000 0.181 469 N C 2.016 177.500 175.510 -0.043 0.000 1.016 469 N CA 1.155 54.189 53.050 -0.027 0.000 0.870 469 N CB 0.132 38.650 38.487 0.053 0.000 0.979 469 N HN 0.427 nan 8.380 nan 0.000 0.431 470 I N 1.450 122.019 120.570 -0.003 0.000 2.163 470 I HA -0.261 3.967 4.170 0.097 0.000 0.243 470 I C 2.198 178.298 176.117 -0.029 0.000 1.085 470 I CA 0.955 62.259 61.300 0.007 0.000 1.347 470 I CB -0.239 37.796 38.000 0.059 0.000 1.044 470 I HN 0.070 nan 8.210 nan 0.000 0.408 471 L N 0.428 121.614 121.223 -0.063 0.000 2.042 471 L HA -0.243 4.155 4.340 0.097 0.000 0.210 471 L C 2.602 179.401 176.870 -0.118 0.000 1.076 471 L CA 1.546 56.336 54.840 -0.084 0.000 0.749 471 L CB -0.625 41.369 42.059 -0.108 0.000 0.893 471 L HN 0.218 nan 8.230 nan 0.000 0.432 472 K N 0.007 120.292 120.400 -0.191 0.000 2.032 472 K HA -0.155 4.224 4.320 0.097 0.000 0.209 472 K C 2.133 178.685 176.600 -0.079 0.000 1.048 472 K CA 1.460 57.658 56.287 -0.148 0.000 0.927 472 K CB -0.562 31.843 32.500 -0.159 0.000 0.712 472 K HN 0.414 nan 8.250 nan 0.000 0.441 473 G N 1.285 110.046 108.800 -0.064 0.000 2.422 473 G HA2 -0.221 3.797 3.960 0.097 0.000 0.218 473 G HA3 -0.221 3.797 3.960 0.097 0.000 0.218 473 G C 1.395 176.271 174.900 -0.040 0.000 1.146 473 G CA 0.522 45.594 45.100 -0.046 0.000 0.769 473 G HN 0.132 nan 8.290 nan 0.000 0.547 474 L N -0.415 120.787 121.223 -0.035 0.000 2.465 474 L HA 0.058 4.456 4.340 0.097 0.000 0.224 474 L C 1.210 178.067 176.870 -0.022 0.000 1.145 474 L CA 0.347 55.175 54.840 -0.021 0.000 0.834 474 L CB -0.188 41.870 42.059 -0.002 0.000 0.944 474 L HN 0.348 nan 8.230 nan 0.000 0.451 475 Q N -0.111 119.670 119.800 -0.032 0.000 2.468 475 Q HA -0.257 4.141 4.340 0.097 0.000 0.289 475 Q C 0.366 176.357 176.000 -0.016 0.000 1.299 475 Q CA 0.268 56.054 55.803 -0.029 0.000 0.838 475 Q CB -1.008 27.713 28.738 -0.029 0.000 1.195 475 Q HN 0.501 nan 8.270 nan 0.000 0.456 476 Q N -0.347 119.450 119.800 -0.005 0.000 2.127 476 Q HA -0.000 4.398 4.340 0.097 0.000 0.222 476 Q C 1.016 177.038 176.000 0.037 0.000 0.794 476 Q CA 0.531 56.360 55.803 0.045 0.000 1.010 476 Q CB 0.637 29.416 28.738 0.068 0.000 1.170 476 Q HN 0.579 nan 8.270 nan 0.000 0.479 477 D N -0.136 120.252 120.400 -0.021 0.000 2.264 477 D HA -0.129 4.569 4.640 0.097 0.000 0.208 477 D C 0.636 176.955 176.300 0.032 0.000 0.966 477 D CA 0.693 54.665 54.000 -0.047 0.000 0.864 477 D CB 0.043 40.739 40.800 -0.175 0.000 0.933 477 D HN 0.037 nan 8.370 nan 0.000 0.499 478 N N -0.457 118.273 118.700 0.050 0.000 2.276 478 N HA -0.015 4.783 4.740 0.097 0.000 0.212 478 N C 0.731 176.312 175.510 0.119 0.000 1.127 478 N CA 0.061 53.154 53.050 0.070 0.000 0.834 478 N CB 0.447 38.966 38.487 0.054 0.000 1.014 478 N HN 0.535 nan 8.380 nan 0.000 0.491 479 H N -0.542 118.523 119.070 -0.008 0.000 1.920 479 H HA 0.274 4.888 4.556 0.096 0.000 0.186 479 H C 0.048 175.365 175.328 -0.019 0.000 0.924 479 H CA -0.131 55.909 56.048 -0.013 0.000 1.039 479 H CB 0.577 30.328 29.762 -0.019 0.000 1.126 479 H HN -0.067 nan 8.280 nan 0.000 0.379 480 L N 3.146 124.300 121.223 -0.114 0.000 2.417 480 L HA 0.189 4.587 4.340 0.097 0.000 0.268 480 L C -0.181 176.628 176.870 -0.102 0.000 1.158 480 L CA -0.003 54.734 54.840 -0.171 0.000 0.819 480 L CB 0.704 42.722 42.059 -0.069 0.000 1.112 480 L HN 0.162 nan 8.230 nan 0.000 0.458 481 K N 4.114 124.442 120.400 -0.119 0.000 2.376 481 K HA 0.492 4.870 4.320 0.097 0.000 0.257 481 K C -0.675 175.851 176.600 -0.124 0.000 0.939 481 K CA -0.598 55.639 56.287 -0.084 0.000 0.809 481 K CB 2.227 34.684 32.500 -0.072 0.000 1.121 481 K HN 0.425 nan 8.250 nan 0.000 0.425 482 I N 3.181 123.691 120.570 -0.100 0.000 2.556 482 I HA 0.088 4.316 4.170 0.097 0.000 0.284 482 I C 0.616 176.577 176.117 -0.260 0.000 1.114 482 I CA -0.026 61.182 61.300 -0.154 0.000 1.418 482 I CB 0.357 38.321 38.000 -0.059 0.000 1.394 482 I HN 0.181 nan 8.210 nan 0.000 0.552 483 R N 5.495 125.684 120.500 -0.518 0.000 2.205 483 R HA 0.374 4.772 4.340 0.097 0.000 0.342 483 R C -0.978 175.025 176.300 -0.496 0.000 1.058 483 R CA -0.582 54.988 56.100 -0.882 0.000 0.904 483 R CB 0.861 30.042 30.300 -1.865 0.000 1.089 483 R HN 0.380 nan 8.270 nan 0.000 0.471 484 V N 3.266 123.083 119.914 -0.162 0.000 2.427 484 V HA 0.070 4.248 4.120 0.097 0.000 0.268 484 V C 0.203 176.403 176.094 0.178 0.000 1.046 484 V CA -0.066 62.241 62.300 0.012 0.000 0.970 484 V CB 0.968 32.803 31.823 0.020 0.000 1.001 484 V HN 0.631 nan 8.190 nan 0.000 0.476 485 E N 7.948 128.248 120.200 0.166 0.000 2.267 485 E HA 0.437 4.845 4.350 0.097 0.000 0.248 485 E C -2.265 174.414 176.600 0.132 0.000 0.899 485 E CA -2.266 54.292 56.400 0.263 0.000 0.764 485 E CB 2.066 31.983 29.700 0.361 0.000 1.227 485 E HN 0.266 nan 8.360 nan 0.000 0.421 486 P HA -0.032 nan 4.420 nan 0.000 0.221 486 P C 1.114 178.502 177.300 0.147 0.000 1.145 486 P CA 1.155 64.260 63.100 0.009 0.000 0.795 486 P CB 0.355 32.069 31.700 0.025 0.000 0.775 487 G N -0.404 108.494 108.800 0.164 0.000 2.498 487 G HA2 -0.190 3.828 3.960 0.097 0.000 0.219 487 G HA3 -0.190 3.828 3.960 0.097 0.000 0.219 487 G C 1.210 176.219 174.900 0.183 0.000 1.119 487 G CA 0.333 45.533 45.100 0.166 0.000 0.766 487 G HN 0.283 nan 8.290 nan 0.000 0.552 488 L N -0.517 120.828 121.223 0.203 0.000 2.591 488 L HA 0.328 4.726 4.340 0.097 0.000 0.228 488 L C 0.928 178.031 176.870 0.388 0.000 1.133 488 L CA -0.780 54.204 54.840 0.241 0.000 0.880 488 L CB -0.145 42.028 42.059 0.190 0.000 1.033 488 L HN 0.121 nan 8.230 nan 0.000 0.450 489 F N 2.783 122.860 119.950 0.213 0.000 2.553 489 F HA 0.030 4.615 4.527 0.096 0.000 0.356 489 F C 1.332 177.246 175.800 0.190 0.000 1.142 489 F CA -1.116 57.019 58.000 0.226 0.000 1.322 489 F CB 0.415 39.492 39.000 0.128 0.000 1.126 489 F HN 0.162 nan 8.300 nan 0.000 0.599 490 E N 4.356 123.817 120.200 -1.230 0.000 2.435 490 E HA -0.080 4.328 4.350 0.097 0.000 0.254 490 E C -0.706 175.329 176.600 -0.942 0.000 1.289 490 E CA -0.762 55.085 56.400 -0.921 0.000 0.983 490 E CB 0.097 29.256 29.700 -0.903 0.000 1.010 490 E HN 0.674 nan 8.360 nan 0.000 0.509 491 W N 2.625 122.971 121.300 -1.590 0.000 2.417 491 W HA -0.026 4.692 4.660 0.097 0.000 0.332 491 W C 1.122 177.155 176.519 -0.809 0.000 1.413 491 W CA 0.189 56.639 57.345 -1.492 0.000 1.299 491 W CB 0.183 28.461 29.460 -1.970 0.000 1.304 491 W HN 0.721 nan 8.180 nan 0.000 0.565 492 T N 1.910 116.411 114.554 -0.087 0.000 3.051 492 T HA -0.198 4.210 4.350 0.097 0.000 0.269 492 T C 1.762 176.325 174.700 -0.229 0.000 1.127 492 T CA 1.169 63.289 62.100 0.035 0.000 1.107 492 T CB -0.102 68.892 68.868 0.210 0.000 0.898 492 T HN 0.624 nan 8.240 nan 0.000 0.517 493 K N -0.121 119.819 120.400 -0.768 0.000 2.218 493 K HA -0.132 4.246 4.320 0.097 0.000 0.205 493 K C 1.175 177.516 176.600 -0.432 0.000 1.046 493 K CA 1.327 57.101 56.287 -0.854 0.000 0.933 493 K CB -0.145 31.276 32.500 -1.799 0.000 0.728 493 K HN 0.501 nan 8.250 nan 0.000 0.454 494 W N 1.137 122.222 121.300 -0.359 0.000 3.180 494 W HA 0.114 4.833 4.660 0.099 0.000 0.254 494 W C 0.084 176.569 176.519 -0.056 0.000 1.318 494 W CA -0.441 56.786 57.345 -0.197 0.000 1.608 494 W CB -0.606 28.747 29.460 -0.178 0.000 1.124 494 W HN -0.254 nan 8.180 nan 0.000 0.694 495 V N 1.787 121.802 119.914 0.169 0.000 2.498 495 V HA 0.433 4.611 4.120 0.097 0.000 0.279 495 V C 0.793 176.933 176.094 0.077 0.000 1.048 495 V CA -1.175 61.224 62.300 0.165 0.000 0.967 495 V CB 0.431 32.360 31.823 0.177 0.000 0.988 495 V HN -0.007 nan 8.190 nan 0.000 0.473 496 A N 4.534 127.397 122.820 0.071 0.000 2.511 496 A HA 0.582 4.960 4.320 0.097 0.000 0.242 496 A C 1.095 178.684 177.584 0.007 0.000 1.069 496 A CA 0.811 52.869 52.037 0.035 0.000 0.763 496 A CB -0.630 18.394 19.000 0.040 0.000 1.001 496 A HN 2.133 nan 8.150 nan 0.000 0.498 497 G N 1.313 110.111 108.800 -0.004 0.000 2.584 497 G HA2 -0.038 3.980 3.960 0.097 0.000 0.229 497 G HA3 -0.038 3.980 3.960 0.097 0.000 0.229 497 G C 0.703 175.589 174.900 -0.024 0.000 1.320 497 G CA 0.677 45.766 45.100 -0.018 0.000 0.891 497 G HN 2.129 nan 8.290 nan 0.000 0.573 498 S N -1.099 114.582 115.700 -0.033 0.000 2.559 498 S HA 0.528 5.057 4.470 0.097 0.000 0.226 498 S C 0.730 175.302 174.600 -0.047 0.000 1.000 498 S CA 1.211 59.391 58.200 -0.034 0.000 0.948 498 S CB 0.334 63.516 63.200 -0.030 0.000 0.870 498 S HN 2.088 nan 8.310 nan 0.000 0.497 499 T N -0.249 114.264 114.554 -0.068 0.000 2.906 499 T HA 0.691 5.099 4.350 0.097 0.000 0.295 499 T C -0.314 174.296 174.700 -0.151 0.000 1.061 499 T CA -1.002 61.036 62.100 -0.104 0.000 1.000 499 T CB 1.085 69.882 68.868 -0.118 0.000 1.103 499 T HN 0.150 nan 8.240 nan 0.000 0.486 500 L N 1.695 122.780 121.223 -0.229 0.000 2.473 500 L HA 0.345 4.743 4.340 0.097 0.000 0.268 500 L C -1.948 174.593 176.870 -0.549 0.000 1.215 500 L CA -1.941 52.652 54.840 -0.412 0.000 0.823 500 L CB -0.141 41.561 42.059 -0.594 0.000 1.099 500 L HN 0.496 nan 8.230 nan 0.000 0.483 501 P HA -0.018 nan 4.420 nan 0.000 0.267 501 P C -0.848 175.906 177.300 -0.912 0.000 1.200 501 P CA -0.189 62.497 63.100 -0.689 0.000 0.772 501 P CB 0.476 31.812 31.700 -0.607 0.000 0.855 502 A N 4.056 126.577 122.820 -0.497 0.000 2.990 502 A HA 0.139 4.517 4.320 0.097 0.000 0.282 502 A C -0.063 177.398 177.584 -0.205 0.000 1.688 502 A CA -0.579 51.251 52.037 -0.345 0.000 1.391 502 A CB -0.964 17.907 19.000 -0.216 0.000 1.112 502 A HN 0.395 nan 8.150 nan 0.000 0.588 503 W N 1.300 122.545 121.300 -0.091 0.000 2.170 503 W HA 0.152 4.869 4.660 0.095 0.000 0.342 503 W C 0.346 176.830 176.519 -0.059 0.000 1.294 503 W CA -0.701 56.601 57.345 -0.071 0.000 1.246 503 W CB 0.062 29.481 29.460 -0.068 0.000 1.156 503 W HN 0.391 nan 8.180 nan 0.000 0.572 504 I N 6.154 126.839 120.570 0.192 0.000 2.517 504 I HA -0.001 4.227 4.170 0.097 0.000 0.285 504 I C -1.338 174.837 176.117 0.098 0.000 1.106 504 I CA -1.595 59.760 61.300 0.091 0.000 1.402 504 I CB 0.215 38.248 38.000 0.054 0.000 1.399 504 I HN -0.084 nan 8.210 nan 0.000 0.535 505 P HA 0.160 nan 4.420 nan 0.000 0.272 505 P C -2.307 175.021 177.300 0.047 0.000 1.230 505 P CA -1.502 61.638 63.100 0.067 0.000 0.788 505 P CB 0.194 31.924 31.700 0.050 0.000 0.949 506 P HA -0.215 nan 4.420 nan 0.000 0.216 506 P C 1.893 179.208 177.300 0.026 0.000 1.150 506 P CA 2.132 65.252 63.100 0.034 0.000 0.843 506 P CB -0.377 31.349 31.700 0.045 0.000 0.787 507 S N -0.232 115.483 115.700 0.025 0.000 2.365 507 S HA -0.248 4.280 4.470 0.097 0.000 0.225 507 S C 1.890 176.499 174.600 0.016 0.000 1.039 507 S CA 1.478 59.689 58.200 0.018 0.000 1.033 507 S CB -1.313 61.897 63.200 0.017 0.000 0.887 507 S HN 0.259 nan 8.310 nan 0.000 0.447 508 E N 1.139 121.350 120.200 0.019 0.000 2.152 508 E HA 0.070 4.478 4.350 0.097 0.000 0.192 508 E C 2.137 178.746 176.600 0.015 0.000 0.983 508 E CA 0.905 57.315 56.400 0.018 0.000 0.818 508 E CB -0.332 29.380 29.700 0.020 0.000 0.758 508 E HN 0.507 nan 8.360 nan 0.000 0.467 509 L N 0.704 121.937 121.223 0.016 0.000 2.046 509 L HA -0.192 4.206 4.340 0.097 0.000 0.208 509 L C 2.612 179.473 176.870 -0.014 0.000 1.077 509 L CA 1.110 55.953 54.840 0.005 0.000 0.747 509 L CB -0.488 41.578 42.059 0.010 0.000 0.896 509 L HN 0.140 nan 8.230 nan 0.000 0.432 510 A N 0.034 122.851 122.820 -0.004 0.000 1.902 510 A HA -0.168 4.210 4.320 0.097 0.000 0.217 510 A C 2.498 180.077 177.584 -0.009 0.000 1.181 510 A CA 1.711 53.744 52.037 -0.007 0.000 0.623 510 A CB -0.711 18.291 19.000 0.005 0.000 0.818 510 A HN 0.405 nan 8.150 nan 0.000 0.443 511 A N -0.523 122.296 122.820 -0.001 0.000 2.067 511 A HA 0.280 4.658 4.320 0.097 0.000 0.219 511 A C 2.074 179.656 177.584 -0.003 0.000 1.158 511 A CA 1.554 53.593 52.037 0.003 0.000 0.661 511 A CB -0.616 18.390 19.000 0.010 0.000 0.801 511 A HN 1.091 nan 8.150 nan 0.000 0.452 512 A N -0.549 122.264 122.820 -0.012 0.000 2.327 512 A HA 0.270 4.648 4.320 0.097 0.000 0.228 512 A C 0.622 178.165 177.584 -0.067 0.000 1.275 512 A CA 0.305 52.330 52.037 -0.021 0.000 0.875 512 A CB -0.484 18.512 19.000 -0.006 0.000 0.925 512 A HN 0.524 nan 8.150 nan 0.000 0.493 513 N N -1.113 117.544 118.700 -0.071 0.000 2.776 513 N HA -0.137 4.661 4.740 0.097 0.000 0.250 513 N C -0.667 174.663 175.510 -0.300 0.000 1.112 513 N CA 0.882 53.868 53.050 -0.106 0.000 0.733 513 N CB -1.650 36.797 38.487 -0.067 0.000 1.097 513 N HN 0.527 nan 8.380 nan 0.000 0.558 514 L N 0.675 121.730 121.223 -0.280 0.000 2.282 514 L HA 0.270 4.668 4.340 0.097 0.000 0.288 514 L C 0.806 177.628 176.870 -0.080 0.000 1.033 514 L CA -0.419 54.182 54.840 -0.399 0.000 0.807 514 L CB 1.560 43.495 42.059 -0.207 0.000 1.209 514 L HN -0.087 nan 8.230 nan 0.000 0.423 515 S N 2.442 118.233 115.700 0.151 0.000 4.175 515 S HA 0.151 4.679 4.470 0.097 0.000 0.193 515 S C 0.142 174.784 174.600 0.068 0.000 1.373 515 S CA -0.307 57.984 58.200 0.153 0.000 0.908 515 S CB -0.523 62.812 63.200 0.225 0.000 1.547 515 S HN 0.282 nan 8.310 nan 0.000 0.440 516 V N 1.945 121.875 119.914 0.025 0.000 2.617 516 V HA 0.243 4.421 4.120 0.097 0.000 0.298 516 V C 0.336 176.425 176.094 -0.009 0.000 1.048 516 V CA -0.962 61.337 62.300 -0.002 0.000 0.964 516 V CB 1.723 33.546 31.823 0.000 0.000 1.004 516 V HN 0.385 nan 8.190 nan 0.000 0.466 517 D N 2.568 122.951 120.400 -0.028 0.000 2.365 517 D HA 0.100 4.798 4.640 0.097 0.000 0.237 517 D C 1.300 177.622 176.300 0.036 0.000 1.190 517 D CA 0.074 54.070 54.000 -0.007 0.000 0.867 517 D CB 1.469 42.249 40.800 -0.033 0.000 1.050 517 D HN 0.744 nan 8.370 nan 0.000 0.491 518 T N -0.568 114.004 114.554 0.030 0.000 3.118 518 T HA -0.126 4.282 4.350 0.097 0.000 0.260 518 T C 1.550 176.274 174.700 0.040 0.000 1.139 518 T CA 1.174 63.295 62.100 0.036 0.000 1.085 518 T CB -0.243 68.638 68.868 0.022 0.000 0.934 518 T HN 0.373 nan 8.240 nan 0.000 0.518 519 T N -2.018 112.565 114.554 0.047 0.000 3.081 519 T HA 0.167 4.575 4.350 0.097 0.000 0.250 519 T C 0.406 175.138 174.700 0.053 0.000 1.100 519 T CA -0.703 61.419 62.100 0.037 0.000 1.038 519 T CB -0.747 68.138 68.868 0.029 0.000 0.962 519 T HN 0.442 nan 8.240 nan 0.000 0.516 520 Y N 3.465 123.736 120.300 -0.048 0.000 2.526 520 Y HA 0.350 4.958 4.550 0.097 0.000 0.330 520 Y C 0.218 176.075 175.900 -0.071 0.000 1.156 520 Y CA -1.163 56.897 58.100 -0.066 0.000 1.419 520 Y CB 0.393 38.801 38.460 -0.086 0.000 1.250 520 Y HN 0.061 nan 8.280 nan 0.000 0.540 521 R N 8.433 128.506 120.500 -0.712 0.000 2.198 521 R HA 0.295 4.693 4.340 0.097 0.000 0.339 521 R C -2.406 173.239 176.300 -1.092 0.000 1.020 521 R CA -1.878 53.833 56.100 -0.648 0.000 0.864 521 R CB 0.477 30.548 30.300 -0.382 0.000 1.105 521 R HN 0.534 nan 8.270 nan 0.000 0.463 522 P HA 0.016 nan 4.420 nan 0.000 0.274 522 P C -0.022 177.013 177.300 -0.442 0.000 1.237 522 P CA -0.256 62.498 63.100 -0.577 0.000 0.793 522 P CB 0.886 32.519 31.700 -0.111 0.000 0.977 523 H N 0.838 119.882 119.070 -0.044 0.000 2.403 523 H HA 0.180 4.793 4.556 0.097 0.000 0.298 523 H C 0.723 176.043 175.328 -0.014 0.000 1.059 523 H CA 1.141 57.171 56.048 -0.031 0.000 1.363 523 H CB 0.257 30.015 29.762 -0.006 0.000 1.410 523 H HN 0.295 nan 8.280 nan 0.000 0.528 524 I N 3.317 123.957 120.570 0.117 0.000 2.466 524 I HA 0.204 4.433 4.170 0.097 0.000 0.279 524 I C -2.456 173.707 176.117 0.077 0.000 1.033 524 I CA -1.989 59.365 61.300 0.089 0.000 1.123 524 I CB 2.333 40.397 38.000 0.106 0.000 1.237 524 I HN -0.162 nan 8.210 nan 0.000 0.460 525 P HA 0.109 nan 4.420 nan 0.000 0.272 525 P C 1.224 178.586 177.300 0.104 0.000 1.240 525 P CA -0.278 62.854 63.100 0.054 0.000 0.791 525 P CB 1.237 32.952 31.700 0.025 0.000 0.978 526 V N 0.661 120.657 119.914 0.137 0.000 2.278 526 V HA -0.242 3.936 4.120 0.097 0.000 0.251 526 V C 2.206 178.392 176.094 0.153 0.000 1.062 526 V CA 2.541 64.976 62.300 0.225 0.000 1.038 526 V CB -1.407 30.580 31.823 0.273 0.000 0.646 526 V HN 0.583 nan 8.190 nan 0.000 0.447 527 S N -1.350 114.405 115.700 0.091 0.000 2.607 527 S HA -0.003 4.525 4.470 0.097 0.000 0.224 527 S C 1.714 176.348 174.600 0.058 0.000 0.969 527 S CA 0.333 58.568 58.200 0.058 0.000 0.927 527 S CB -0.156 63.063 63.200 0.031 0.000 0.772 527 S HN 0.442 nan 8.310 nan 0.000 0.533 528 K N 0.799 121.244 120.400 0.074 0.000 2.400 528 K HA 0.214 4.592 4.320 0.097 0.000 0.194 528 K C 0.279 176.935 176.600 0.094 0.000 1.033 528 K CA 0.109 56.438 56.287 0.070 0.000 1.021 528 K CB 0.043 32.580 32.500 0.062 0.000 0.808 528 K HN 0.375 nan 8.250 nan 0.000 0.505 529 L N 1.181 122.482 121.223 0.130 0.000 2.371 529 L HA 0.195 4.593 4.340 0.097 0.000 0.272 529 L C 0.164 177.107 176.870 0.123 0.000 1.124 529 L CA -0.594 54.345 54.840 0.166 0.000 0.816 529 L CB 1.124 43.337 42.059 0.257 0.000 1.129 529 L HN -0.085 nan 8.230 nan 0.000 0.448 530 A N 2.661 125.556 122.820 0.124 0.000 2.318 530 A HA 0.407 4.785 4.320 0.097 0.000 0.324 530 A C 0.441 178.085 177.584 0.100 0.000 1.170 530 A CA -0.548 51.543 52.037 0.090 0.000 0.810 530 A CB 0.963 20.009 19.000 0.077 0.000 1.198 530 A HN 0.771 nan 8.150 nan 0.000 0.484 531 I N 2.572 123.178 120.570 0.061 0.000 2.567 531 I HA -0.157 4.071 4.170 0.097 0.000 0.257 531 I C 1.966 178.104 176.117 0.035 0.000 1.184 531 I CA 2.243 63.570 61.300 0.045 0.000 1.451 531 I CB 0.204 38.207 38.000 0.005 0.000 1.089 531 I HN 0.609 nan 8.210 nan 0.000 0.441 532 S N -0.141 115.587 115.700 0.047 0.000 2.597 532 S HA 0.098 4.626 4.470 0.097 0.000 0.224 532 S C 0.615 175.273 174.600 0.097 0.000 0.955 532 S CA -0.637 57.592 58.200 0.048 0.000 0.933 532 S CB -0.973 62.249 63.200 0.037 0.000 0.788 532 S HN 0.620 nan 8.310 nan 0.000 0.488 533 E N 2.190 122.474 120.200 0.140 0.000 2.442 533 E HA 0.174 4.582 4.350 0.097 0.000 0.262 533 E C 0.069 176.860 176.600 0.318 0.000 1.004 533 E CA -0.087 56.428 56.400 0.192 0.000 0.928 533 E CB 0.440 30.263 29.700 0.206 0.000 0.937 533 E HN 0.376 nan 8.360 nan 0.000 0.446 534 S N 2.700 118.529 115.700 0.215 0.000 2.614 534 S HA -0.045 4.484 4.470 0.097 0.000 0.265 534 S C 0.771 175.406 174.600 0.057 0.000 1.303 534 S CA -0.433 57.905 58.200 0.231 0.000 1.000 534 S CB 0.561 63.824 63.200 0.104 0.000 0.935 534 S HN 0.699 nan 8.310 nan 0.000 0.551 535 Y N 1.079 121.227 120.300 -0.253 0.000 2.114 535 Y HA -0.245 4.363 4.550 0.096 0.000 0.282 535 Y C 2.239 177.798 175.900 -0.568 0.000 1.165 535 Y CA 2.439 59.972 58.100 -0.944 0.000 1.148 535 Y CB -0.661 37.333 38.460 -0.777 0.000 0.972 535 Y HN 0.947 nan 8.280 nan 0.000 0.504 536 D N -1.018 119.160 120.400 -0.369 0.000 2.116 536 D HA -0.209 4.489 4.640 0.097 0.000 0.193 536 D C 1.773 177.866 176.300 -0.344 0.000 0.998 536 D CA 2.299 56.078 54.000 -0.368 0.000 0.836 536 D CB -0.047 40.666 40.800 -0.144 0.000 0.951 536 D HN 0.463 nan 8.370 nan 0.000 0.449 537 T N -0.396 114.030 114.554 -0.214 0.000 2.746 537 T HA -0.201 4.207 4.350 0.097 0.000 0.267 537 T C 1.659 176.251 174.700 -0.180 0.000 1.039 537 T CA 1.256 63.273 62.100 -0.138 0.000 1.142 537 T CB -0.587 68.265 68.868 -0.027 0.000 0.866 537 T HN 0.292 nan 8.240 nan 0.000 0.444 538 Y N 1.894 121.953 120.300 -0.403 0.000 2.114 538 Y HA -0.118 4.491 4.550 0.097 0.000 0.284 538 Y C 2.049 177.682 175.900 -0.446 0.000 1.143 538 Y CA 0.848 58.691 58.100 -0.429 0.000 1.135 538 Y CB -0.530 37.503 38.460 -0.712 0.000 0.980 538 Y HN 0.078 nan 8.280 nan 0.000 0.499 539 I N 0.918 120.936 120.570 -0.921 0.000 2.179 539 I HA -0.328 3.900 4.170 0.097 0.000 0.242 539 I C 1.972 177.774 176.117 -0.525 0.000 1.088 539 I CA 1.712 62.475 61.300 -0.895 0.000 1.357 539 I CB -1.567 35.858 38.000 -0.959 0.000 1.051 539 I HN 0.415 nan 8.210 nan 0.000 0.409 540 N N 0.927 119.402 118.700 -0.376 0.000 2.120 540 N HA -0.223 4.576 4.740 0.097 0.000 0.188 540 N C 1.909 177.337 175.510 -0.136 0.000 1.024 540 N CA 1.218 54.165 53.050 -0.171 0.000 0.852 540 N CB -0.175 38.233 38.487 -0.133 0.000 1.003 540 N HN 0.467 nan 8.380 nan 0.000 0.424 541 R N 0.703 121.093 120.500 -0.184 0.000 2.148 541 R HA 0.099 4.497 4.340 0.097 0.000 0.227 541 R C 1.805 178.013 176.300 -0.153 0.000 1.103 541 R CA 1.255 57.278 56.100 -0.128 0.000 0.983 541 R CB -0.259 30.008 30.300 -0.055 0.000 0.874 541 R HN -0.018 nan 8.270 nan 0.000 0.451 542 S N 0.958 116.496 115.700 -0.270 0.000 2.368 542 S HA -0.122 4.406 4.470 0.097 0.000 0.225 542 S C 1.416 175.945 174.600 -0.119 0.000 1.030 542 S CA 1.237 59.288 58.200 -0.247 0.000 0.999 542 S CB -0.422 62.502 63.200 -0.459 0.000 0.844 542 S HN 0.365 nan 8.310 nan 0.000 0.459 543 F N 2.712 122.490 119.950 -0.287 0.000 2.102 543 F HA -0.111 4.474 4.527 0.096 0.000 0.298 543 F C 2.476 178.142 175.800 -0.223 0.000 1.105 543 F CA 1.662 59.514 58.000 -0.248 0.000 1.239 543 F CB -1.033 37.827 39.000 -0.234 0.000 0.991 543 F HN 0.096 nan 8.300 nan 0.000 0.474 544 Q N 0.341 119.967 119.800 -0.290 0.000 2.050 544 Q HA -0.140 4.258 4.340 0.097 0.000 0.202 544 Q C 2.318 178.122 176.000 -0.328 0.000 0.980 544 Q CA 2.126 57.691 55.803 -0.396 0.000 0.840 544 Q CB -1.079 27.507 28.738 -0.253 0.000 0.898 544 Q HN 0.340 nan 8.270 nan 0.000 0.424 545 V N -0.234 119.548 119.914 -0.220 0.000 2.515 545 V HA -0.214 3.964 4.120 0.097 0.000 0.250 545 V C 1.769 177.694 176.094 -0.282 0.000 1.058 545 V CA 2.304 64.483 62.300 -0.202 0.000 1.064 545 V CB -0.491 31.299 31.823 -0.054 0.000 0.675 545 V HN 0.521 nan 8.190 nan 0.000 0.461 546 T N -0.372 114.025 114.554 -0.260 0.000 2.777 546 T HA -0.168 4.240 4.350 0.097 0.000 0.266 546 T C 1.870 176.351 174.700 -0.365 0.000 1.040 546 T CA 1.527 63.448 62.100 -0.297 0.000 1.141 546 T CB -0.178 68.553 68.868 -0.230 0.000 0.868 546 T HN 0.474 nan 8.240 nan 0.000 0.444 547 K N 0.952 121.115 120.400 -0.394 0.000 2.063 547 K HA -0.124 4.254 4.320 0.097 0.000 0.208 547 K C 2.382 178.767 176.600 -0.358 0.000 1.048 547 K CA 1.374 57.422 56.287 -0.398 0.000 0.928 547 K CB -0.100 32.099 32.500 -0.502 0.000 0.713 547 K HN 0.472 nan 8.250 nan 0.000 0.442 548 E N 0.591 120.534 120.200 -0.428 0.000 2.106 548 E HA -0.127 4.281 4.350 0.097 0.000 0.192 548 E C 2.028 178.342 176.600 -0.476 0.000 0.984 548 E CA 0.776 56.862 56.400 -0.523 0.000 0.806 548 E CB -0.033 29.162 29.700 -0.842 0.000 0.750 548 E HN 0.259 nan 8.360 nan 0.000 0.458 549 I N 0.960 121.257 120.570 -0.456 0.000 2.142 549 I HA -0.286 3.942 4.170 0.097 0.000 0.240 549 I C 2.322 178.277 176.117 -0.269 0.000 1.078 549 I CA 1.114 62.175 61.300 -0.399 0.000 1.343 549 I CB -0.180 37.412 38.000 -0.680 0.000 1.046 549 I HN 0.106 nan 8.210 nan 0.000 0.405 550 I N -0.150 120.257 120.570 -0.271 0.000 2.208 550 I HA -0.352 3.876 4.170 0.097 0.000 0.245 550 I C 2.776 178.847 176.117 -0.077 0.000 1.097 550 I CA 1.607 62.811 61.300 -0.160 0.000 1.363 550 I CB -0.377 37.493 38.000 -0.216 0.000 1.051 550 I HN 0.233 nan 8.210 nan 0.000 0.413 551 S N 0.773 116.407 115.700 -0.110 0.000 2.368 551 S HA -0.238 4.290 4.470 0.097 0.000 0.225 551 S C 1.932 176.512 174.600 -0.033 0.000 1.030 551 S CA 1.792 59.954 58.200 -0.062 0.000 0.999 551 S CB -0.328 62.816 63.200 -0.093 0.000 0.844 551 S HN 0.651 nan 8.310 nan 0.000 0.459 552 E N -0.867 119.313 120.200 -0.033 0.000 2.358 552 E HA -0.031 4.378 4.350 0.097 0.000 0.195 552 E C 1.599 178.185 176.600 -0.023 0.000 1.010 552 E CA 0.962 57.372 56.400 0.017 0.000 0.856 552 E CB -0.416 29.350 29.700 0.111 0.000 0.795 552 E HN 0.553 nan 8.360 nan 0.000 0.504 553 C N 1.150 120.415 119.300 -0.058 0.000 2.780 553 C HA 0.189 4.707 4.460 0.097 0.000 0.267 553 C C 1.084 176.092 174.990 0.029 0.000 1.266 553 C CA -0.718 58.239 59.018 -0.102 0.000 1.709 553 C CB -0.644 27.029 27.740 -0.111 0.000 1.975 553 C HN 0.265 nan 8.230 nan 0.000 0.582 554 K N 1.942 122.363 120.400 0.036 0.000 2.451 554 K HA 0.013 4.391 4.320 0.097 0.000 0.280 554 K C 0.589 177.227 176.600 0.063 0.000 1.020 554 K CA 0.823 57.146 56.287 0.061 0.000 1.008 554 K CB 0.293 32.824 32.500 0.053 0.000 0.917 554 K HN 0.418 nan 8.250 nan 0.000 0.478 555 S N 2.768 118.510 115.700 0.069 0.000 3.261 555 S HA -0.158 4.370 4.470 0.097 0.000 0.287 555 S C 0.069 174.720 174.600 0.085 0.000 1.281 555 S CA 1.532 59.771 58.200 0.064 0.000 1.053 555 S CB -0.801 62.428 63.200 0.047 0.000 1.251 555 S HN 0.774 nan 8.310 nan 0.000 0.659 556 K N 1.057 121.532 120.400 0.124 0.000 2.618 556 K HA 0.458 4.836 4.320 0.097 0.000 0.207 556 K C 0.438 177.186 176.600 0.247 0.000 1.058 556 K CA 0.413 56.809 56.287 0.182 0.000 1.086 556 K CB 1.138 33.767 32.500 0.215 0.000 0.827 556 K HN 0.537 nan 8.250 nan 0.000 0.481 557 G N 1.130 110.032 108.800 0.168 0.000 3.187 557 G HA2 -0.141 3.877 3.960 0.097 0.000 0.682 557 G HA3 -0.141 3.877 3.960 0.097 0.000 0.682 557 G C -0.436 174.557 174.900 0.155 0.000 1.266 557 G CA -0.945 44.243 45.100 0.147 0.000 0.902 557 G HN 0.085 nan 8.290 nan 0.000 0.589 558 N N 0.366 119.130 118.700 0.107 0.000 2.446 558 N HA 0.005 4.803 4.740 0.097 0.000 0.179 558 N C 0.308 175.861 175.510 0.073 0.000 1.054 558 N CA 0.546 53.646 53.050 0.084 0.000 0.905 558 N CB 0.121 38.638 38.487 0.051 0.000 0.973 558 N HN 0.505 nan 8.380 nan 0.000 0.448 559 N N 0.564 119.320 118.700 0.093 0.000 2.372 559 N HA 0.402 5.200 4.740 0.097 0.000 0.291 559 N C -0.681 174.902 175.510 0.122 0.000 1.024 559 N CA -0.261 52.818 53.050 0.048 0.000 0.873 559 N CB 2.003 40.584 38.487 0.157 0.000 1.206 559 N HN -0.035 nan 8.380 nan 0.000 0.486 560 I N 1.684 122.284 120.570 0.049 0.000 2.465 560 I HA 0.348 4.576 4.170 0.097 0.000 0.291 560 I C -0.807 175.403 176.117 0.156 0.000 1.014 560 I CA -1.009 60.382 61.300 0.153 0.000 1.093 560 I CB 2.118 40.170 38.000 0.087 0.000 1.267 560 I HN 0.161 nan 8.210 nan 0.000 0.431 561 L N 7.790 129.168 121.223 0.258 0.000 2.313 561 L HA 0.609 5.007 4.340 0.097 0.000 0.283 561 L C -0.964 176.022 176.870 0.193 0.000 1.013 561 L CA -0.077 54.916 54.840 0.256 0.000 0.816 561 L CB 1.206 43.438 42.059 0.287 0.000 1.236 561 L HN 0.417 nan 8.230 nan 0.000 0.419 562 I N 5.800 126.433 120.570 0.105 0.000 2.339 562 I HA 0.379 4.608 4.170 0.097 0.000 0.290 562 I C -0.778 175.370 176.117 0.052 0.000 0.994 562 I CA -0.792 60.557 61.300 0.083 0.000 1.191 562 I CB 1.765 39.775 38.000 0.016 0.000 1.343 562 I HN 0.276 nan 8.210 nan 0.000 0.458 563 V N 6.767 126.724 119.914 0.072 0.000 2.313 563 V HA 0.755 4.933 4.120 0.097 0.000 0.278 563 V C 0.310 176.422 176.094 0.029 0.000 1.017 563 V CA 0.006 62.339 62.300 0.054 0.000 0.823 563 V CB 0.616 32.483 31.823 0.073 0.000 1.010 563 V HN 0.978 nan 8.190 nan 0.000 0.443 564 A N 4.125 126.948 122.820 0.005 0.000 3.508 564 A HA 0.697 5.075 4.320 0.097 0.000 0.169 564 A C -0.444 177.059 177.584 -0.136 0.000 0.817 564 A CA -0.348 51.636 52.037 -0.088 0.000 1.256 564 A CB 0.962 20.016 19.000 0.090 0.000 2.053 564 A HN 0.658 nan 8.150 nan 0.000 0.825 565 H N -1.497 117.695 119.070 0.204 0.000 2.737 565 H HA 0.597 5.211 4.556 0.096 0.000 0.358 565 H C 1.272 176.687 175.328 0.145 0.000 1.187 565 H CA -0.108 56.077 56.048 0.228 0.000 1.221 565 H CB 1.862 31.765 29.762 0.234 0.000 1.799 565 H HN 0.708 nan 8.280 nan 0.000 0.568 566 A N 0.984 123.938 122.820 0.223 0.000 1.927 566 A HA -0.249 4.129 4.320 0.097 0.000 0.220 566 A C 2.250 179.911 177.584 0.128 0.000 1.185 566 A CA 2.659 54.747 52.037 0.084 0.000 0.639 566 A CB -0.937 18.050 19.000 -0.022 0.000 0.820 566 A HN 0.712 nan 8.150 nan 0.000 0.451 567 S N -0.743 115.123 115.700 0.276 0.000 2.481 567 S HA -0.040 4.488 4.470 0.097 0.000 0.231 567 S C 1.770 176.660 174.600 0.483 0.000 0.996 567 S CA 1.224 59.673 58.200 0.415 0.000 0.942 567 S CB -0.403 63.285 63.200 0.814 0.000 0.768 567 S HN 0.468 nan 8.310 nan 0.000 0.520 568 S N 1.986 117.912 115.700 0.376 0.000 2.428 568 S HA 0.128 4.656 4.470 0.097 0.000 0.230 568 S C 1.588 176.285 174.600 0.161 0.000 1.014 568 S CA 0.728 59.098 58.200 0.284 0.000 0.957 568 S CB -0.479 62.871 63.200 0.250 0.000 0.784 568 S HN 0.323 nan 8.310 nan 0.000 0.499 569 L N 1.698 122.996 121.223 0.126 0.000 2.012 569 L HA -0.118 4.280 4.340 0.097 0.000 0.210 569 L C 2.559 179.475 176.870 0.077 0.000 1.073 569 L CA 1.846 56.725 54.840 0.065 0.000 0.748 569 L CB -0.611 41.472 42.059 0.040 0.000 0.891 569 L HN 0.342 nan 8.230 nan 0.000 0.431 570 E N -0.785 119.496 120.200 0.133 0.000 2.086 570 E HA -0.112 4.296 4.350 0.097 0.000 0.190 570 E C 2.248 178.941 176.600 0.155 0.000 0.975 570 E CA 0.785 57.284 56.400 0.166 0.000 0.813 570 E CB -0.069 29.786 29.700 0.259 0.000 0.768 570 E HN 0.372 nan 8.360 nan 0.000 0.457 571 A N 0.483 123.440 122.820 0.228 0.000 1.940 571 A HA -0.210 4.168 4.320 0.097 0.000 0.219 571 A C 2.350 179.864 177.584 -0.116 0.000 1.176 571 A CA 1.539 53.562 52.037 -0.023 0.000 0.631 571 A CB -0.877 18.044 19.000 -0.130 0.000 0.814 571 A HN 0.540 nan 8.150 nan 0.000 0.446 572 C N -0.940 118.332 119.300 -0.047 0.000 2.468 572 C HA 0.050 4.568 4.460 0.097 0.000 0.277 572 C C 2.787 177.720 174.990 -0.094 0.000 1.400 572 C CA 1.350 60.321 59.018 -0.078 0.000 1.770 572 C CB -1.107 26.595 27.740 -0.063 0.000 1.905 572 C HN 0.811 nan 8.230 nan 0.000 0.519 573 T N -4.005 110.505 114.554 -0.074 0.000 2.971 573 T HA -0.009 4.399 4.350 0.097 0.000 0.252 573 T C 1.610 176.252 174.700 -0.097 0.000 1.022 573 T CA 0.755 62.805 62.100 -0.082 0.000 0.980 573 T CB -0.630 68.220 68.868 -0.029 0.000 1.044 573 T HN 0.498 nan 8.240 nan 0.000 0.501 574 C N 2.087 121.317 119.300 -0.116 0.000 2.455 574 C HA -0.031 4.487 4.460 0.097 0.000 0.281 574 C C 2.699 177.535 174.990 -0.257 0.000 1.237 574 C CA 1.447 60.382 59.018 -0.137 0.000 1.726 574 C CB -1.058 26.610 27.740 -0.120 0.000 2.068 574 C HN 0.651 nan 8.230 nan 0.000 0.466 575 Q N -0.116 119.399 119.800 -0.474 0.000 2.230 575 Q HA -0.106 4.292 4.340 0.097 0.000 0.202 575 Q C 1.982 177.517 176.000 -0.776 0.000 0.963 575 Q CA 1.087 56.385 55.803 -0.841 0.000 0.866 575 Q CB -0.277 27.528 28.738 -1.554 0.000 0.931 575 Q HN 0.696 nan 8.270 nan 0.000 0.452 576 L N 0.938 121.910 121.223 -0.419 0.000 2.079 576 L HA -0.228 4.171 4.340 0.097 0.000 0.210 576 L C 1.614 178.470 176.870 -0.023 0.000 1.081 576 L CA 1.878 56.655 54.840 -0.104 0.000 0.752 576 L CB -0.142 41.794 42.059 -0.205 0.000 0.896 576 L HN 0.169 nan 8.230 nan 0.000 0.433 577 Q N -0.860 118.917 119.800 -0.039 0.000 2.444 577 Q HA 0.183 4.581 4.340 0.097 0.000 0.206 577 Q C 1.294 177.292 176.000 -0.002 0.000 0.948 577 Q CA 0.522 56.351 55.803 0.044 0.000 0.946 577 Q CB 0.125 28.882 28.738 0.032 0.000 1.027 577 Q HN 0.699 nan 8.270 nan 0.000 0.513 578 G N 0.701 109.456 108.800 -0.075 0.000 2.179 578 G HA2 -0.273 3.745 3.960 0.097 0.000 0.260 578 G HA3 -0.273 3.745 3.960 0.097 0.000 0.260 578 G C 0.101 174.941 174.900 -0.100 0.000 0.977 578 G CA -0.081 44.971 45.100 -0.079 0.000 0.641 578 G HN 0.250 nan 8.290 nan 0.000 0.533 579 L N 0.995 122.148 121.223 -0.117 0.000 2.439 579 L HA 0.542 4.940 4.340 0.097 0.000 0.261 579 L C 0.835 177.629 176.870 -0.126 0.000 1.153 579 L CA -0.575 54.209 54.840 -0.093 0.000 0.808 579 L CB 1.206 43.226 42.059 -0.065 0.000 1.126 579 L HN 0.109 nan 8.230 nan 0.000 0.460 580 S N 1.237 116.887 115.700 -0.084 0.000 2.513 580 S HA 0.316 4.844 4.470 0.097 0.000 0.276 580 S C -2.117 172.444 174.600 -0.066 0.000 1.254 580 S CA -0.988 57.163 58.200 -0.082 0.000 1.053 580 S CB 0.785 63.957 63.200 -0.047 0.000 0.958 580 S HN 0.371 nan 8.310 nan 0.000 0.491 581 P HA 0.094 nan 4.420 nan 0.000 0.267 581 P C -0.097 177.230 177.300 0.044 0.000 1.200 581 P CA -0.214 62.858 63.100 -0.047 0.000 0.772 581 P CB 0.385 31.999 31.700 -0.142 0.000 0.855 582 Q N 1.265 121.135 119.800 0.116 0.000 2.535 582 Q HA 0.095 4.493 4.340 0.097 0.000 0.228 582 Q C 0.628 176.696 176.000 0.114 0.000 1.062 582 Q CA -0.383 55.496 55.803 0.126 0.000 0.967 582 Q CB 0.158 29.008 28.738 0.186 0.000 1.273 582 Q HN 0.516 nan 8.270 nan 0.000 0.554 583 N N -0.964 117.752 118.700 0.026 0.000 2.399 583 N HA -0.069 4.729 4.740 0.097 0.000 0.250 583 N C 0.534 175.857 175.510 -0.312 0.000 1.272 583 N CA 0.379 53.369 53.050 -0.100 0.000 0.928 583 N CB 0.496 38.950 38.487 -0.055 0.000 1.158 583 N HN 0.590 nan 8.380 nan 0.000 0.463 584 S N -0.560 114.750 115.700 -0.651 0.000 2.402 584 S HA -0.217 4.311 4.470 0.097 0.000 0.229 584 S C 1.545 176.094 174.600 -0.086 0.000 1.021 584 S CA 0.976 58.718 58.200 -0.763 0.000 0.974 584 S CB -0.447 62.324 63.200 -0.714 0.000 0.800 584 S HN 0.714 nan 8.310 nan 0.000 0.484 585 K N 1.246 121.627 120.400 -0.032 0.000 2.002 585 K HA -0.158 4.220 4.320 0.097 0.000 0.209 585 K C 1.417 178.060 176.600 0.072 0.000 1.048 585 K CA 1.861 58.177 56.287 0.049 0.000 0.930 585 K CB -0.358 32.158 32.500 0.027 0.000 0.714 585 K HN 0.255 nan 8.250 nan 0.000 0.438 586 D N 0.074 120.510 120.400 0.060 0.000 2.144 586 D HA -0.152 4.546 4.640 0.097 0.000 0.199 586 D C 1.627 178.008 176.300 0.134 0.000 0.984 586 D CA 0.777 54.823 54.000 0.078 0.000 0.834 586 D CB -0.268 40.574 40.800 0.070 0.000 0.955 586 D HN 0.189 nan 8.370 nan 0.000 0.465 587 F N 1.380 121.346 119.950 0.027 0.000 2.069 587 F HA -0.222 4.363 4.527 0.098 0.000 0.298 587 F C 2.213 178.114 175.800 0.169 0.000 1.113 587 F CA 1.105 59.176 58.000 0.118 0.000 1.214 587 F CB -0.341 38.756 39.000 0.162 0.000 0.978 587 F HN -0.206 nan 8.300 nan 0.000 0.474 588 V N 0.374 120.448 119.914 0.267 0.000 2.407 588 V HA -0.318 3.860 4.120 0.097 0.000 0.248 588 V C 2.273 178.363 176.094 -0.007 0.000 1.055 588 V CA 2.164 64.570 62.300 0.176 0.000 1.049 588 V CB -0.847 31.157 31.823 0.302 0.000 0.662 588 V HN 0.410 nan 8.190 nan 0.000 0.455 589 Q N -0.872 118.932 119.800 0.008 0.000 2.124 589 Q HA -0.229 4.169 4.340 0.097 0.000 0.202 589 Q C 2.315 178.272 176.000 -0.070 0.000 0.977 589 Q CA 1.787 57.572 55.803 -0.029 0.000 0.850 589 Q CB -0.284 28.451 28.738 -0.006 0.000 0.901 589 Q HN 0.563 nan 8.270 nan 0.000 0.429 590 M N 0.514 120.061 119.600 -0.090 0.000 2.132 590 M HA -0.109 4.429 4.480 0.097 0.000 0.263 590 M C 1.961 178.153 176.300 -0.180 0.000 1.065 590 M CA 1.306 56.533 55.300 -0.121 0.000 1.122 590 M CB -0.280 32.250 32.600 -0.116 0.000 1.365 590 M HN 0.079 nan 8.290 nan 0.000 0.411 591 V N 1.280 121.033 119.914 -0.268 0.000 2.392 591 V HA -0.264 3.914 4.120 0.097 0.000 0.249 591 V C 2.349 178.319 176.094 -0.208 0.000 1.059 591 V CA 1.824 63.963 62.300 -0.269 0.000 1.051 591 V CB -0.894 30.745 31.823 -0.307 0.000 0.658 591 V HN 0.520 nan 8.190 nan 0.000 0.455 592 R N -0.107 120.279 120.500 -0.190 0.000 2.285 592 R HA -0.058 4.340 4.340 0.097 0.000 0.213 592 R C 1.872 178.080 176.300 -0.153 0.000 1.068 592 R CA 0.684 56.678 56.100 -0.175 0.000 1.004 592 R CB -0.142 30.069 30.300 -0.149 0.000 0.873 592 R HN 0.514 nan 8.270 nan 0.000 0.467 593 K N 0.172 120.491 120.400 -0.135 0.000 2.374 593 K HA 0.136 4.514 4.320 0.097 0.000 0.196 593 K C -0.047 176.481 176.600 -0.120 0.000 1.023 593 K CA 0.136 56.353 56.287 -0.116 0.000 1.103 593 K CB 0.630 33.078 32.500 -0.087 0.000 0.848 593 K HN -0.004 nan 8.250 nan 0.000 0.528 594 I N 4.287 124.777 120.570 -0.134 0.000 2.301 594 I HA 0.172 4.400 4.170 0.097 0.000 0.292 594 I C -1.943 174.070 176.117 -0.173 0.000 1.046 594 I CA -2.993 58.236 61.300 -0.118 0.000 1.282 594 I CB 0.019 37.965 38.000 -0.089 0.000 1.409 594 I HN -0.071 nan 8.210 nan 0.000 0.484 595 P HA 0.178 nan 4.420 nan 0.000 0.277 595 P C -0.797 176.380 177.300 -0.205 0.000 1.271 595 P CA -0.439 62.501 63.100 -0.267 0.000 0.795 595 P CB 0.450 32.035 31.700 -0.193 0.000 1.101 596 Y N 0.015 120.244 120.300 -0.117 0.000 2.811 596 Y HA -0.053 4.554 4.550 0.095 0.000 0.334 596 Y C 1.872 177.740 175.900 -0.053 0.000 1.247 596 Y CA 0.286 58.312 58.100 -0.123 0.000 1.526 596 Y CB -0.489 37.945 38.460 -0.044 0.000 1.284 596 Y HN 0.187 nan 8.280 nan 0.000 0.586 597 L N 0.562 121.860 121.223 0.124 0.000 4.625 597 L HA -0.209 4.189 4.340 0.097 0.000 0.428 597 L C 1.050 178.006 176.870 0.145 0.000 1.129 597 L CA 1.260 56.180 54.840 0.134 0.000 0.978 597 L CB -1.999 40.149 42.059 0.148 0.000 2.043 597 L HN 0.988 nan 8.230 nan 0.000 0.847 598 G N -0.128 108.720 108.800 0.080 0.000 2.265 598 G HA2 0.143 4.161 3.960 0.097 0.000 0.240 598 G HA3 0.143 4.161 3.960 0.097 0.000 0.240 598 G C -0.664 174.327 174.900 0.152 0.000 1.270 598 G CA 0.031 45.183 45.100 0.086 0.000 0.901 598 G HN 0.214 nan 8.290 nan 0.000 0.507 599 F N 3.197 123.154 119.950 0.012 0.000 2.547 599 F HA 0.536 5.120 4.527 0.096 0.000 0.316 599 F C 0.397 176.227 175.800 0.050 0.000 1.121 599 F CA -0.864 57.153 58.000 0.028 0.000 0.911 599 F CB 1.576 40.574 39.000 -0.004 0.000 1.179 599 F HN 0.802 nan 8.300 nan 0.000 0.443 600 C N 2.343 121.649 119.300 0.011 0.000 3.044 600 C HA 0.917 5.435 4.460 0.097 0.000 0.315 600 C C -0.813 174.277 174.990 0.167 0.000 1.320 600 C CA -0.844 58.257 59.018 0.138 0.000 1.582 600 C CB 1.256 29.043 27.740 0.079 0.000 2.039 600 C HN 0.863 nan 8.230 nan 0.000 0.466 601 S N -0.065 115.800 115.700 0.275 0.000 2.594 601 S HA 0.636 5.164 4.470 0.097 0.000 0.296 601 S C -1.040 173.684 174.600 0.207 0.000 1.124 601 S CA -0.302 58.115 58.200 0.362 0.000 1.011 601 S CB 0.987 64.505 63.200 0.530 0.000 1.016 601 S HN 1.268 nan 8.310 nan 0.000 0.485 602 C N 5.989 125.385 119.300 0.160 0.000 2.301 602 C HA 0.698 5.216 4.460 0.097 0.000 0.323 602 C C -0.250 174.930 174.990 0.317 0.000 1.265 602 C CA -0.450 58.692 59.018 0.206 0.000 1.503 602 C CB -0.545 27.286 27.740 0.153 0.000 2.195 602 C HN 0.963 nan 8.230 nan 0.000 0.477 603 E N 4.206 124.543 120.200 0.227 0.000 2.191 603 E HA 0.412 4.820 4.350 0.097 0.000 0.274 603 E C -0.805 175.675 176.600 -0.201 0.000 0.948 603 E CA -0.488 55.944 56.400 0.053 0.000 0.802 603 E CB 1.422 31.129 29.700 0.012 0.000 1.137 603 E HN 0.706 nan 8.360 nan 0.000 0.397 604 E N 4.305 124.104 120.200 -0.669 0.000 2.081 604 E HA 0.047 4.455 4.350 0.097 0.000 0.276 604 E C 0.458 176.756 176.600 -0.503 0.000 0.950 604 E CA -0.591 55.185 56.400 -1.040 0.000 0.776 604 E CB 0.909 29.529 29.700 -1.800 0.000 1.094 604 E HN 0.595 nan 8.360 nan 0.000 0.402 605 L N 4.243 125.258 121.223 -0.346 0.000 2.042 605 L HA -0.127 4.272 4.340 0.097 0.000 0.210 605 L C 1.937 178.704 176.870 -0.172 0.000 1.076 605 L CA 2.390 57.112 54.840 -0.195 0.000 0.749 605 L CB -1.423 40.554 42.059 -0.135 0.000 0.893 605 L HN 1.001 nan 8.230 nan 0.000 0.432 606 G N -1.631 107.051 108.800 -0.197 0.000 2.363 606 G HA2 -0.373 3.645 3.960 0.097 0.000 0.238 606 G HA3 -0.373 3.645 3.960 0.097 0.000 0.238 606 G C 1.270 176.114 174.900 -0.094 0.000 1.062 606 G CA 0.567 45.582 45.100 -0.142 0.000 0.629 606 G HN 0.384 nan 8.290 nan 0.000 0.514 607 E N 0.108 120.260 120.200 -0.080 0.000 2.274 607 E HA 0.038 4.446 4.350 0.097 0.000 0.194 607 E C 2.461 179.028 176.600 -0.054 0.000 0.996 607 E CA 1.693 58.059 56.400 -0.056 0.000 0.840 607 E CB -0.012 29.662 29.700 -0.044 0.000 0.772 607 E HN 0.780 nan 8.360 nan 0.000 0.491 608 T N -5.761 108.750 114.554 -0.071 0.000 2.992 608 T HA 0.287 4.695 4.350 0.097 0.000 0.255 608 T C 1.476 176.134 174.700 -0.070 0.000 0.938 608 T CA 0.360 62.425 62.100 -0.058 0.000 0.895 608 T CB 0.991 69.830 68.868 -0.047 0.000 1.221 608 T HN 0.171 nan 8.240 nan 0.000 0.512 609 G N 1.863 110.588 108.800 -0.124 0.000 2.159 609 G HA2 -0.198 3.820 3.960 0.097 0.000 0.256 609 G HA3 -0.198 3.820 3.960 0.097 0.000 0.256 609 G C -0.010 174.789 174.900 -0.169 0.000 0.977 609 G CA 0.159 45.164 45.100 -0.158 0.000 0.652 609 G HN 0.691 nan 8.290 nan 0.000 0.531 610 I N 0.376 120.867 120.570 -0.131 0.000 2.371 610 I HA 0.365 4.593 4.170 0.097 0.000 0.290 610 I C 0.588 176.641 176.117 -0.108 0.000 1.028 610 I CA -0.809 60.465 61.300 -0.042 0.000 1.345 610 I CB 0.476 38.474 38.000 -0.003 0.000 1.407 610 I HN 0.122 nan 8.210 nan 0.000 0.501 611 W N 6.094 127.389 121.300 -0.007 0.000 2.238 611 W HA 0.371 5.089 4.660 0.097 0.000 0.321 611 W C -0.043 176.471 176.519 -0.010 0.000 1.293 611 W CA -0.155 57.184 57.345 -0.010 0.000 1.204 611 W CB 0.522 29.976 29.460 -0.010 0.000 1.167 611 W HN 0.398 nan 8.180 nan 0.000 0.553 612 Q N 2.144 122.066 119.800 0.203 0.000 2.309 612 Q HA 0.530 4.928 4.340 0.097 0.000 0.273 612 Q C -1.234 174.845 176.000 0.131 0.000 1.040 612 Q CA -1.120 54.759 55.803 0.128 0.000 0.834 612 Q CB 1.365 30.142 28.738 0.065 0.000 1.345 612 Q HN 0.432 nan 8.270 nan 0.000 0.414 613 L N 2.087 123.376 121.223 0.110 0.000 2.525 613 L HA 0.275 4.673 4.340 0.097 0.000 0.278 613 L C 0.301 177.229 176.870 0.097 0.000 1.218 613 L CA 0.730 55.634 54.840 0.106 0.000 0.878 613 L CB 0.735 42.845 42.059 0.085 0.000 1.127 613 L HN 0.862 nan 8.230 nan 0.000 0.492 614 T N 1.110 115.734 114.554 0.116 0.000 2.812 614 T HA 0.198 4.606 4.350 0.097 0.000 0.294 614 T C -1.078 173.699 174.700 0.128 0.000 1.159 614 T CA -0.811 61.352 62.100 0.106 0.000 1.008 614 T CB 1.418 70.346 68.868 0.100 0.000 1.289 614 T HN 0.501 nan 8.240 nan 0.000 0.514 615 D N 3.069 123.534 120.400 0.107 0.000 2.458 615 D HA 0.236 4.934 4.640 0.097 0.000 0.243 615 D C -2.028 174.363 176.300 0.151 0.000 1.146 615 D CA -0.475 53.589 54.000 0.108 0.000 0.877 615 D CB 1.186 42.029 40.800 0.071 0.000 1.176 615 D HN 0.301 nan 8.370 nan 0.000 0.461 616 P HA 0.079 nan 4.420 nan 0.000 0.271 616 P C -1.831 175.503 177.300 0.056 0.000 1.233 616 P CA -0.903 62.313 63.100 0.193 0.000 0.789 616 P CB 0.114 31.935 31.700 0.202 0.000 0.951 617 P HA 0.086 nan 4.420 nan 0.000 0.249 617 P C 0.063 177.279 177.300 -0.140 0.000 1.229 617 P CA 0.662 63.734 63.100 -0.047 0.000 0.788 617 P CB 0.015 31.700 31.700 -0.026 0.000 1.072 618 I N -3.691 116.733 120.570 -0.244 0.000 2.740 618 I HA 0.413 4.641 4.170 0.097 0.000 0.303 618 I C -0.182 175.819 176.117 -0.193 0.000 1.044 618 I CA -1.841 59.300 61.300 -0.265 0.000 1.064 618 I CB 1.707 39.445 38.000 -0.438 0.000 1.249 618 I HN -0.372 nan 8.210 nan 0.000 0.433 619 L N 3.132 124.272 121.223 -0.139 0.000 2.464 619 L HA 0.367 4.765 4.340 0.097 0.000 0.264 619 L C -1.832 174.985 176.870 -0.089 0.000 1.199 619 L CA -1.402 53.386 54.840 -0.087 0.000 0.818 619 L CB -0.369 41.653 42.059 -0.061 0.000 1.102 619 L HN 0.494 nan 8.230 nan 0.000 0.473 620 P HA 0.194 nan 4.420 nan 0.000 0.271 620 P C -1.133 176.157 177.300 -0.017 0.000 1.244 620 P CA -0.439 62.647 63.100 -0.023 0.000 0.793 620 P CB 0.556 32.253 31.700 -0.005 0.000 0.984 621 L N 0.897 122.122 121.223 0.004 0.000 2.372 621 L HA 0.509 4.907 4.340 0.097 0.000 0.274 621 L C -1.046 175.843 176.870 0.032 0.000 0.988 621 L CA 0.080 54.939 54.840 0.032 0.000 0.833 621 L CB 1.110 43.200 42.059 0.052 0.000 1.236 621 L HN 0.308 nan 8.230 nan 0.000 0.410 622 T N 4.196 118.775 114.554 0.041 0.000 2.879 622 T HA 0.742 5.150 4.350 0.097 0.000 0.290 622 T C -1.227 173.519 174.700 0.077 0.000 0.993 622 T CA -0.432 61.669 62.100 0.001 0.000 0.975 622 T CB 1.154 70.018 68.868 -0.007 0.000 0.981 622 T HN 0.834 nan 8.240 nan 0.000 0.439 623 H N -0.147 118.945 119.070 0.037 0.000 3.008 623 H HA 0.805 5.419 4.556 0.096 0.000 0.354 623 H C 0.036 175.381 175.328 0.027 0.000 1.252 623 H CA -1.086 54.988 56.048 0.042 0.000 1.117 623 H CB 0.765 30.574 29.762 0.078 0.000 1.857 623 H HN 0.774 nan 8.280 nan 0.000 0.547 624 G N -0.237 108.688 108.800 0.209 0.000 2.568 624 G HA2 0.553 4.571 3.960 0.097 0.000 0.293 624 G HA3 0.553 4.571 3.960 0.097 0.000 0.293 624 G C -2.322 172.684 174.900 0.177 0.000 1.347 624 G CA -1.658 43.509 45.100 0.112 0.000 1.039 624 G HN 0.730 nan 8.290 nan 0.000 0.523 625 P HA 0.420 nan 4.420 nan 0.000 0.280 625 P C -1.057 176.223 177.300 -0.033 0.000 1.272 625 P CA -0.297 62.810 63.100 0.012 0.000 0.819 625 P CB 1.696 33.385 31.700 -0.018 0.000 1.122 626 T N 0.379 114.877 114.554 -0.094 0.000 2.934 626 T HA 0.490 4.898 4.350 0.097 0.000 0.328 626 T C 0.363 175.018 174.700 -0.075 0.000 1.068 626 T CA -0.440 61.603 62.100 -0.095 0.000 1.018 626 T CB 0.726 69.504 68.868 -0.148 0.000 1.009 626 T HN 0.562 nan 8.240 nan 0.000 0.471 627 G N 1.589 110.368 108.800 -0.035 0.000 2.634 627 G HA2 0.524 4.542 3.960 0.097 0.000 0.255 627 G HA3 0.524 4.542 3.960 0.097 0.000 0.255 627 G C 0.621 175.549 174.900 0.047 0.000 1.205 627 G CA -0.579 44.516 45.100 -0.008 0.000 0.884 627 G HN 0.811 nan 8.290 nan 0.000 0.549 628 G N -1.323 107.515 108.800 0.063 0.000 2.414 628 G HA2 0.387 4.405 3.960 0.097 0.000 0.236 628 G HA3 0.387 4.405 3.960 0.097 0.000 0.236 628 G C -1.054 173.977 174.900 0.219 0.000 1.293 628 G CA -0.077 45.096 45.100 0.122 0.000 0.869 628 G HN 0.595 nan 8.290 nan 0.000 0.556 629 F N 2.696 122.676 119.950 0.049 0.000 2.617 629 F HA 0.415 5.103 4.527 0.267 0.000 0.325 629 F C -0.978 174.866 175.800 0.074 0.000 1.179 629 F CA -1.712 56.324 58.000 0.060 0.000 0.965 629 F CB 1.896 40.939 39.000 0.071 0.000 1.232 629 F HN 0.396 nan 8.300 nan 0.000 0.461 630 N N 7.142 125.597 118.700 -0.408 0.000 2.546 630 N HA 0.118 4.916 4.740 0.097 0.000 0.238 630 N C 1.013 176.054 175.510 -0.781 0.000 0.984 630 N CA -0.660 52.080 53.050 -0.516 0.000 0.935 630 N CB 0.590 38.898 38.487 -0.299 0.000 1.122 630 N HN 0.913 nan 8.380 nan 0.000 0.510 631 W N 4.738 125.472 121.300 -0.944 0.000 2.374 631 W HA -0.087 4.478 4.660 -0.157 0.000 0.288 631 W C 0.796 177.147 176.519 -0.279 0.000 1.218 631 W CA 0.179 57.091 57.345 -0.721 0.000 1.245 631 W CB -0.399 28.819 29.460 -0.404 0.000 1.126 631 W HN 0.424 nan 8.180 nan 0.000 0.545 632 R N 1.043 120.828 120.500 -1.191 0.000 2.081 632 R HA -0.133 4.265 4.340 0.097 0.000 0.235 632 R C 2.158 178.215 176.300 -0.405 0.000 1.131 632 R CA 2.084 57.612 56.100 -0.953 0.000 0.960 632 R CB -0.454 29.230 30.300 -1.027 0.000 0.856 632 R HN 0.318 nan 8.270 nan 0.000 0.436 633 E N -0.830 119.167 120.200 -0.338 0.000 2.204 633 E HA -0.090 4.318 4.350 0.097 0.000 0.194 633 E C 1.424 177.978 176.600 -0.077 0.000 0.989 633 E CA 1.333 57.629 56.400 -0.175 0.000 0.824 633 E CB 0.229 29.841 29.700 -0.147 0.000 0.756 633 E HN 0.263 nan 8.360 nan 0.000 0.477 634 T N -0.035 114.492 114.554 -0.045 0.000 3.042 634 T HA 0.155 4.563 4.350 0.097 0.000 0.245 634 T C 1.566 176.344 174.700 0.131 0.000 1.029 634 T CA 0.197 62.349 62.100 0.087 0.000 1.120 634 T CB 0.301 69.309 68.868 0.234 0.000 0.917 634 T HN 0.025 nan 8.240 nan 0.000 0.467 635 L N 0.609 121.928 121.223 0.161 0.000 2.607 635 L HA 0.408 4.806 4.340 0.097 0.000 0.228 635 L C 0.282 177.245 176.870 0.154 0.000 1.123 635 L CA 0.172 55.134 54.840 0.203 0.000 0.890 635 L CB 0.001 42.252 42.059 0.321 0.000 1.103 635 L HN 0.131 nan 8.230 nan 0.000 0.468 636 L N 0.000 121.277 121.223 0.090 0.000 2.949 636 L HA 0.000 4.398 4.340 0.097 0.000 0.249 636 L CA 0.000 54.875 54.840 0.059 0.000 0.813 636 L CB 0.000 42.068 42.059 0.015 0.000 0.961 636 L HN 0.000 nan 8.230 nan 0.000 0.502