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 2io1_1_C DATA FIRST_RESID 366 DATA SEQUENCE LELTEDMEKE ISNALGHGPQ DEILSSAFKL RITRGDIQTL KNYHWLNDEV DATA SEQUENCE INFYMNLLVE RNKKQGYPAL HVFSTFFYPK LKSGGYQAVK RWTKGVNLFE DATA SEQUENCE QEIILVPIHR KVHWSLVVID LRKKCLKYLD SMGQKGHRIC EILLQYLQDE DATA SEQUENCE SKTKRNSDLN LLEWTHHSMK PHEIPQQLNG SDSGMFTCKY ADYISRDKPI DATA SEQUENCE TFTQHQMPLF RKKMVWEILH QQLL 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 366 L HA 0.000 nan 4.340 nan 0.000 0.249 366 L C 0.000 176.836 176.870 -0.056 0.000 1.165 366 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 366 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 367 E N 2.693 122.846 120.200 -0.079 0.000 2.373 367 E HA 0.376 4.725 4.350 -0.002 0.000 0.251 367 E C -1.199 175.336 176.600 -0.108 0.000 0.923 367 E CA -0.528 55.825 56.400 -0.079 0.000 0.798 367 E CB 1.392 31.054 29.700 -0.063 0.000 1.303 367 E HN 0.439 nan 8.360 nan 0.000 0.412 368 L N 2.591 123.745 121.223 -0.115 0.000 2.559 368 L HA 0.040 4.378 4.340 -0.002 0.000 0.282 368 L C 0.899 177.694 176.870 -0.126 0.000 1.232 368 L CA 0.598 55.347 54.840 -0.151 0.000 0.885 368 L CB 0.114 42.104 42.059 -0.115 0.000 1.131 368 L HN 0.462 nan 8.230 nan 0.000 0.498 369 T N 1.624 116.082 114.554 -0.159 0.000 2.868 369 T HA -0.008 4.341 4.350 -0.002 0.000 0.292 369 T C 1.116 175.777 174.700 -0.065 0.000 1.028 369 T CA -0.378 61.657 62.100 -0.109 0.000 1.059 369 T CB 1.378 70.171 68.868 -0.125 0.000 0.991 369 T HN 0.653 nan 8.240 nan 0.000 0.531 370 E N 0.806 120.984 120.200 -0.037 0.000 2.110 370 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 370 E C 1.371 177.974 176.600 0.006 0.000 0.988 370 E CA 1.481 57.873 56.400 -0.013 0.000 0.804 370 E CB 0.003 29.698 29.700 -0.008 0.000 0.745 370 E HN 0.567 nan 8.360 nan 0.000 0.458 371 D N -0.955 119.451 120.400 0.010 0.000 2.144 371 D HA -0.097 4.542 4.640 -0.002 0.000 0.200 371 D C 1.754 178.103 176.300 0.081 0.000 0.978 371 D CA 0.989 55.017 54.000 0.046 0.000 0.833 371 D CB 0.028 40.859 40.800 0.051 0.000 0.961 371 D HN 0.238 nan 8.370 nan 0.000 0.470 372 M N 0.218 119.836 119.600 0.030 0.000 2.099 372 M HA -0.104 4.375 4.480 -0.002 0.000 0.262 372 M C 1.890 178.247 176.300 0.096 0.000 1.067 372 M CA 1.111 56.438 55.300 0.046 0.000 1.124 372 M CB -0.119 32.328 32.600 -0.256 0.000 1.353 372 M HN -0.004 nan 8.290 nan 0.000 0.410 373 E N 0.404 120.621 120.200 0.029 0.000 2.153 373 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 373 E C 1.894 178.528 176.600 0.057 0.000 0.988 373 E CA 1.143 57.564 56.400 0.035 0.000 0.811 373 E CB -0.269 29.434 29.700 0.006 0.000 0.746 373 E HN 0.317 nan 8.360 nan 0.000 0.466 374 K N 1.685 122.122 120.400 0.061 0.000 2.025 374 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 374 K C 1.839 178.486 176.600 0.078 0.000 1.049 374 K CA 1.338 57.660 56.287 0.059 0.000 0.933 374 K CB -0.044 32.487 32.500 0.052 0.000 0.714 374 K HN 0.024 nan 8.250 nan 0.000 0.438 375 E N -0.083 120.192 120.200 0.125 0.000 2.153 375 E HA -0.149 4.199 4.350 -0.002 0.000 0.194 375 E C 1.949 178.616 176.600 0.111 0.000 0.988 375 E CA 1.348 57.830 56.400 0.135 0.000 0.811 375 E CB -0.116 29.726 29.700 0.238 0.000 0.746 375 E HN 0.331 nan 8.360 nan 0.000 0.466 376 I N 0.367 121.019 120.570 0.136 0.000 2.163 376 I HA -0.242 3.927 4.170 -0.002 0.000 0.240 376 I C 2.374 178.515 176.117 0.041 0.000 1.081 376 I CA 0.750 62.109 61.300 0.098 0.000 1.353 376 I CB -0.166 37.902 38.000 0.113 0.000 1.054 376 I HN -0.015 nan 8.210 nan 0.000 0.407 377 S N 0.933 116.654 115.700 0.036 0.000 2.400 377 S HA -0.166 4.303 4.470 -0.002 0.000 0.232 377 S C 1.728 176.330 174.600 0.003 0.000 1.025 377 S CA 1.359 59.567 58.200 0.013 0.000 0.993 377 S CB -0.379 62.832 63.200 0.018 0.000 0.808 377 S HN 0.431 nan 8.310 nan 0.000 0.478 378 N N 1.835 120.543 118.700 0.013 0.000 2.171 378 N HA 0.044 4.783 4.740 -0.002 0.000 0.184 378 N C 1.861 177.363 175.510 -0.014 0.000 1.021 378 N CA 1.258 54.311 53.050 0.005 0.000 0.854 378 N CB -0.711 37.783 38.487 0.012 0.000 0.994 378 N HN 0.403 nan 8.380 nan 0.000 0.426 379 A N 1.204 124.013 122.820 -0.018 0.000 1.902 379 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 379 A C 2.203 179.752 177.584 -0.059 0.000 1.181 379 A CA 0.924 52.937 52.037 -0.041 0.000 0.623 379 A CB -0.624 18.350 19.000 -0.043 0.000 0.818 379 A HN 0.216 nan 8.150 nan 0.000 0.443 380 L N -0.811 120.377 121.223 -0.058 0.000 2.492 380 L HA 0.105 4.444 4.340 -0.002 0.000 0.223 380 L C 1.813 178.610 176.870 -0.121 0.000 1.132 380 L CA 0.053 54.837 54.840 -0.092 0.000 0.850 380 L CB -0.653 41.356 42.059 -0.083 0.000 0.966 380 L HN 0.471 nan 8.230 nan 0.000 0.454 381 G N -1.628 107.116 108.800 -0.092 0.000 2.494 381 G HA2 0.102 4.061 3.960 -0.002 0.000 0.270 381 G HA3 0.102 4.061 3.960 -0.002 0.000 0.270 381 G C -0.280 174.522 174.900 -0.163 0.000 1.423 381 G CA -0.507 44.523 45.100 -0.117 0.000 1.055 381 G HN 0.043 nan 8.290 nan 0.000 0.536 382 H N -0.527 118.534 119.070 -0.015 0.000 2.707 382 H HA 0.488 5.045 4.556 0.000 0.000 0.359 382 H C 0.765 176.085 175.328 -0.015 0.000 1.113 382 H CA 1.243 57.283 56.048 -0.013 0.000 1.422 382 H CB 0.978 30.735 29.762 -0.008 0.000 1.443 382 H HN 0.865 nan 8.280 nan 0.000 0.591 383 G N 2.233 111.116 108.800 0.140 0.000 2.337 383 G HA2 0.070 4.029 3.960 -0.002 0.000 0.298 383 G HA3 0.070 4.029 3.960 -0.002 0.000 0.298 383 G C -2.976 171.954 174.900 0.049 0.000 1.335 383 G CA -1.169 43.972 45.100 0.068 0.000 0.875 383 G HN 0.351 nan 8.290 nan 0.000 0.579 384 P HA 0.235 nan 4.420 nan 0.000 0.267 384 P C 0.710 178.014 177.300 0.007 0.000 1.209 384 P CA -0.117 62.992 63.100 0.016 0.000 0.763 384 P CB 1.291 32.995 31.700 0.007 0.000 0.816 385 Q N 1.860 121.666 119.800 0.010 0.000 2.226 385 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 385 Q C 0.204 176.203 176.000 -0.003 0.000 0.975 385 Q CA 1.399 57.203 55.803 0.001 0.000 0.866 385 Q CB 0.081 28.824 28.738 0.009 0.000 0.915 385 Q HN 0.414 nan 8.270 nan 0.000 0.440 386 D N 0.525 120.924 120.400 -0.001 0.000 2.342 386 D HA 0.022 4.661 4.640 -0.002 0.000 0.221 386 D C -0.487 175.807 176.300 -0.010 0.000 1.101 386 D CA 0.121 54.120 54.000 -0.003 0.000 0.837 386 D CB 0.055 40.856 40.800 0.002 0.000 0.938 386 D HN 0.305 nan 8.370 nan 0.000 0.508 387 E N 1.085 121.276 120.200 -0.015 0.000 2.324 387 E HA 0.061 4.409 4.350 -0.002 0.000 0.271 387 E C -0.349 176.231 176.600 -0.035 0.000 1.028 387 E CA -0.566 55.821 56.400 -0.023 0.000 0.890 387 E CB 0.524 30.211 29.700 -0.023 0.000 1.004 387 E HN -0.071 nan 8.360 nan 0.000 0.431 388 I N 6.196 126.744 120.570 -0.036 0.000 2.436 388 I HA -0.059 4.110 4.170 -0.002 0.000 0.289 388 I C 0.953 177.028 176.117 -0.070 0.000 1.083 388 I CA 0.551 61.823 61.300 -0.048 0.000 1.372 388 I CB 0.579 38.556 38.000 -0.038 0.000 1.408 388 I HN 0.643 nan 8.210 nan 0.000 0.516 389 L N 3.485 124.651 121.223 -0.095 0.000 2.513 389 L HA 0.231 4.570 4.340 -0.002 0.000 0.222 389 L C 0.726 177.502 176.870 -0.157 0.000 1.096 389 L CA 0.448 55.215 54.840 -0.122 0.000 0.857 389 L CB 0.049 42.030 42.059 -0.130 0.000 1.026 389 L HN 0.651 nan 8.230 nan 0.000 0.469 390 S N -1.014 114.588 115.700 -0.163 0.000 2.548 390 S HA 0.518 4.987 4.470 -0.002 0.000 0.278 390 S C -1.110 173.449 174.600 -0.069 0.000 1.150 390 S CA -0.444 57.654 58.200 -0.170 0.000 0.907 390 S CB 1.729 64.734 63.200 -0.326 0.000 1.108 390 S HN -0.029 nan 8.310 nan 0.000 0.459 391 S N 2.131 117.839 115.700 0.013 0.000 2.532 391 S HA 0.985 5.454 4.470 -0.002 0.000 0.299 391 S C -0.708 173.916 174.600 0.040 0.000 1.105 391 S CA -0.293 57.949 58.200 0.069 0.000 1.018 391 S CB 1.477 64.674 63.200 -0.005 0.000 1.021 391 S HN 1.403 nan 8.310 nan 0.000 0.483 392 A N 1.150 123.981 122.820 0.019 0.000 2.550 392 A HA 0.650 4.969 4.320 -0.002 0.000 0.295 392 A C -0.700 176.612 177.584 -0.453 0.000 1.001 392 A CA -0.915 50.838 52.037 -0.473 0.000 0.660 392 A CB -0.291 18.143 19.000 -0.944 0.000 1.308 392 A HN 1.174 nan 8.150 nan 0.000 0.426 393 F N 0.404 120.255 119.950 -0.165 0.000 3.069 393 F HA -0.259 4.266 4.527 -0.002 0.000 0.285 393 F C 1.427 177.177 175.800 -0.084 0.000 0.827 393 F CA 1.049 58.946 58.000 -0.172 0.000 1.108 393 F CB -1.328 37.488 39.000 -0.306 0.000 1.252 393 F HN 0.789 nan 8.300 nan 0.000 0.483 394 K N -1.775 118.645 120.400 0.032 0.000 3.446 394 K HA -0.169 4.150 4.320 -0.002 0.000 0.312 394 K C -0.111 176.541 176.600 0.088 0.000 1.329 394 K CA 1.208 57.521 56.287 0.042 0.000 0.935 394 K CB -1.579 30.942 32.500 0.034 0.000 1.281 394 K HN 0.515 nan 8.250 nan 0.000 0.457 395 L N 0.909 122.225 121.223 0.155 0.000 2.334 395 L HA 0.498 4.837 4.340 -0.002 0.000 0.270 395 L C 0.495 177.484 176.870 0.198 0.000 1.018 395 L CA -1.006 53.962 54.840 0.213 0.000 0.811 395 L CB 1.313 43.590 42.059 0.363 0.000 1.271 395 L HN -0.140 nan 8.230 nan 0.000 0.443 396 R N 2.620 123.203 120.500 0.139 0.000 2.468 396 R HA 0.463 4.801 4.340 -0.002 0.000 0.302 396 R C -1.219 175.097 176.300 0.026 0.000 1.041 396 R CA -0.674 55.467 56.100 0.068 0.000 0.899 396 R CB 1.492 31.813 30.300 0.035 0.000 1.167 396 R HN 0.401 nan 8.270 nan 0.000 0.483 397 I N 3.213 123.751 120.570 -0.054 0.000 2.441 397 I HA 0.131 4.300 4.170 -0.002 0.000 0.287 397 I C 1.333 177.392 176.117 -0.096 0.000 1.049 397 I CA 0.088 61.315 61.300 -0.121 0.000 1.381 397 I CB 1.040 38.846 38.000 -0.324 0.000 1.409 397 I HN 0.530 nan 8.210 nan 0.000 0.523 398 T N 2.884 117.401 114.554 -0.062 0.000 2.948 398 T HA 0.391 4.740 4.350 -0.002 0.000 0.285 398 T C 1.111 175.776 174.700 -0.058 0.000 1.019 398 T CA -0.811 61.259 62.100 -0.050 0.000 1.013 398 T CB 1.870 70.725 68.868 -0.022 0.000 1.117 398 T HN 0.665 nan 8.240 nan 0.000 0.533 399 R N 0.153 120.622 120.500 -0.051 0.000 2.127 399 R HA -0.050 4.289 4.340 -0.002 0.000 0.238 399 R C 2.235 178.504 176.300 -0.052 0.000 1.134 399 R CA 1.969 58.035 56.100 -0.056 0.000 0.975 399 R CB -1.161 29.112 30.300 -0.045 0.000 0.865 399 R HN 0.848 nan 8.270 nan 0.000 0.447 400 G N 0.203 108.983 108.800 -0.033 0.000 2.421 400 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 400 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 400 G C 0.866 175.758 174.900 -0.013 0.000 1.143 400 G CA 0.766 45.854 45.100 -0.020 0.000 0.784 400 G HN 0.323 nan 8.290 nan 0.000 0.541 401 D N 0.492 120.883 120.400 -0.014 0.000 2.084 401 D HA -0.051 4.588 4.640 -0.002 0.000 0.196 401 D C 2.321 178.605 176.300 -0.028 0.000 0.985 401 D CA 0.441 54.439 54.000 -0.004 0.000 0.826 401 D CB -0.127 40.665 40.800 -0.013 0.000 0.978 401 D HN 0.285 nan 8.370 nan 0.000 0.456 402 I N 0.845 121.376 120.570 -0.064 0.000 2.700 402 I HA -0.224 3.945 4.170 -0.002 0.000 0.261 402 I C 2.114 178.184 176.117 -0.079 0.000 1.219 402 I CA 0.828 62.081 61.300 -0.079 0.000 1.463 402 I CB 0.088 38.026 38.000 -0.103 0.000 1.092 402 I HN -0.034 nan 8.210 nan 0.000 0.452 403 Q N -0.590 119.159 119.800 -0.084 0.000 2.369 403 Q HA -0.146 4.193 4.340 -0.002 0.000 0.206 403 Q C 1.900 177.811 176.000 -0.150 0.000 0.963 403 Q CA 1.642 57.361 55.803 -0.140 0.000 0.894 403 Q CB 0.002 28.654 28.738 -0.145 0.000 0.965 403 Q HN 0.607 nan 8.270 nan 0.000 0.475 404 T N -2.147 112.387 114.554 -0.033 0.000 3.155 404 T HA -0.014 4.335 4.350 -0.002 0.000 0.264 404 T C 1.288 176.027 174.700 0.065 0.000 1.160 404 T CA 0.465 62.605 62.100 0.067 0.000 1.075 404 T CB -0.016 68.925 68.868 0.120 0.000 0.921 404 T HN 0.177 nan 8.240 nan 0.000 0.533 405 L N -0.496 120.713 121.223 -0.024 0.000 2.607 405 L HA 0.348 4.687 4.340 -0.002 0.000 0.228 405 L C 0.878 177.720 176.870 -0.046 0.000 1.123 405 L CA -0.267 54.559 54.840 -0.023 0.000 0.890 405 L CB 0.077 42.110 42.059 -0.043 0.000 1.103 405 L HN 0.106 nan 8.230 nan 0.000 0.468 406 K N 0.508 120.834 120.400 -0.124 0.000 2.168 406 K HA 0.119 4.438 4.320 -0.002 0.000 0.258 406 K C 0.052 176.670 176.600 0.030 0.000 1.010 406 K CA -0.397 55.806 56.287 -0.139 0.000 0.929 406 K CB 0.407 32.665 32.500 -0.403 0.000 0.998 406 K HN 0.095 nan 8.250 nan 0.000 0.479 407 N N 1.174 119.906 118.700 0.053 0.000 2.353 407 N HA -0.123 4.616 4.740 -0.002 0.000 0.248 407 N C -0.665 174.985 175.510 0.234 0.000 1.240 407 N CA 0.501 53.562 53.050 0.018 0.000 0.862 407 N CB -0.010 38.484 38.487 0.012 0.000 1.086 407 N HN 0.506 nan 8.380 nan 0.000 0.453 408 Y N -1.754 118.676 120.300 0.216 0.000 4.324 408 Y HA -0.319 4.229 4.550 -0.002 0.000 0.224 408 Y C 0.127 176.117 175.900 0.149 0.000 1.113 408 Y CA 0.560 58.782 58.100 0.202 0.000 1.887 408 Y CB -2.209 36.326 38.460 0.125 0.000 1.602 408 Y HN 0.634 nan 8.280 nan 0.000 0.654 409 H N -1.148 118.030 119.070 0.181 0.000 2.533 409 H HA 0.227 4.782 4.556 -0.002 0.000 0.343 409 H C -0.199 175.302 175.328 0.288 0.000 1.160 409 H CA -0.866 55.221 56.048 0.065 0.000 1.218 409 H CB 0.902 30.666 29.762 0.002 0.000 1.566 409 H HN 0.056 nan 8.280 nan 0.000 0.522 410 W N 3.200 124.623 121.300 0.205 0.000 2.331 410 W HA 0.244 4.904 4.660 -0.001 0.000 0.306 410 W C -0.071 176.584 176.519 0.227 0.000 1.162 410 W CA -0.935 56.538 57.345 0.214 0.000 1.232 410 W CB -0.069 29.516 29.460 0.208 0.000 1.235 410 W HN 0.250 nan 8.180 nan 0.000 0.479 411 L N 4.837 126.310 121.223 0.417 0.000 2.506 411 L HA -0.029 4.310 4.340 -0.002 0.000 0.281 411 L C 0.792 177.894 176.870 0.387 0.000 1.228 411 L CA 0.166 55.147 54.840 0.236 0.000 0.850 411 L CB -0.152 41.901 42.059 -0.010 0.000 1.110 411 L HN 0.452 nan 8.230 nan 0.000 0.496 412 N N 0.848 119.696 118.700 0.248 0.000 2.525 412 N HA 0.093 4.832 4.740 -0.002 0.000 0.288 412 N C 0.406 176.033 175.510 0.195 0.000 1.242 412 N CA -0.743 52.504 53.050 0.328 0.000 0.905 412 N CB 0.594 39.225 38.487 0.240 0.000 1.258 412 N HN 0.629 nan 8.380 nan 0.000 0.551 413 D N -0.238 120.334 120.400 0.286 0.000 2.158 413 D HA -0.244 4.395 4.640 -0.002 0.000 0.197 413 D C 0.640 176.976 176.300 0.060 0.000 0.995 413 D CA 1.334 55.407 54.000 0.122 0.000 0.846 413 D CB -0.028 40.853 40.800 0.136 0.000 0.941 413 D HN 0.589 nan 8.370 nan 0.000 0.456 414 E N 0.752 121.030 120.200 0.129 0.000 2.038 414 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 414 E C 2.648 179.313 176.600 0.108 0.000 1.000 414 E CA 0.570 57.051 56.400 0.135 0.000 0.803 414 E CB -0.438 29.335 29.700 0.123 0.000 0.750 414 E HN 0.266 nan 8.360 nan 0.000 0.448 415 V N 1.780 121.719 119.914 0.041 0.000 2.295 415 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 415 V C 2.461 178.565 176.094 0.016 0.000 1.049 415 V CA 1.518 63.828 62.300 0.017 0.000 1.024 415 V CB -0.447 31.353 31.823 -0.039 0.000 0.648 415 V HN 0.196 nan 8.190 nan 0.000 0.447 416 I N 0.223 120.710 120.570 -0.137 0.000 2.142 416 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 416 I C 2.400 178.473 176.117 -0.074 0.000 1.078 416 I CA 1.646 62.813 61.300 -0.222 0.000 1.343 416 I CB -0.616 37.021 38.000 -0.605 0.000 1.046 416 I HN 0.365 nan 8.210 nan 0.000 0.405 417 N N 0.639 119.310 118.700 -0.048 0.000 2.149 417 N HA -0.210 4.529 4.740 -0.002 0.000 0.188 417 N C 1.862 177.370 175.510 -0.004 0.000 1.019 417 N CA 1.466 54.504 53.050 -0.019 0.000 0.857 417 N CB -0.452 38.059 38.487 0.041 0.000 0.997 417 N HN 0.259 nan 8.380 nan 0.000 0.426 418 F N 0.925 120.864 119.950 -0.018 0.000 2.051 418 F HA -0.246 4.280 4.527 -0.001 0.000 0.296 418 F C 2.474 178.239 175.800 -0.058 0.000 1.122 418 F CA 1.307 59.320 58.000 0.022 0.000 1.201 418 F CB -0.577 38.483 39.000 0.100 0.000 0.978 418 F HN -0.020 nan 8.300 nan 0.000 0.472 419 Y N 0.209 120.591 120.300 0.136 0.000 2.151 419 Y HA -0.340 4.209 4.550 -0.002 0.000 0.284 419 Y C 2.351 178.159 175.900 -0.152 0.000 1.166 419 Y CA 1.990 60.095 58.100 0.008 0.000 1.163 419 Y CB -0.351 38.088 38.460 -0.036 0.000 0.974 419 Y HN 0.026 nan 8.280 nan 0.000 0.511 420 M N 0.189 119.727 119.600 -0.103 0.000 2.108 420 M HA -0.272 4.207 4.480 -0.002 0.000 0.261 420 M C 1.815 177.865 176.300 -0.417 0.000 1.066 420 M CA 1.500 56.671 55.300 -0.215 0.000 1.107 420 M CB -1.295 31.218 32.600 -0.146 0.000 1.356 420 M HN 0.404 nan 8.290 nan 0.000 0.406 421 N N 0.339 118.671 118.700 -0.613 0.000 2.244 421 N HA -0.049 4.690 4.740 -0.002 0.000 0.183 421 N C 1.887 176.836 175.510 -0.935 0.000 1.016 421 N CA 0.930 53.386 53.050 -0.990 0.000 0.866 421 N CB -0.038 37.383 38.487 -1.776 0.000 0.980 421 N HN 0.380 nan 8.380 nan 0.000 0.430 422 L N 0.910 121.702 121.223 -0.718 0.000 2.083 422 L HA -0.114 4.225 4.340 -0.002 0.000 0.209 422 L C 2.221 178.874 176.870 -0.362 0.000 1.083 422 L CA 0.759 55.363 54.840 -0.394 0.000 0.752 422 L CB -0.361 41.518 42.059 -0.301 0.000 0.899 422 L HN 0.126 nan 8.230 nan 0.000 0.433 423 L N -1.198 119.752 121.223 -0.454 0.000 2.131 423 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 423 L C 2.479 179.210 176.870 -0.232 0.000 1.092 423 L CA 0.716 55.352 54.840 -0.341 0.000 0.759 423 L CB -0.592 41.277 42.059 -0.316 0.000 0.903 423 L HN 0.067 nan 8.230 nan 0.000 0.435 424 V N -0.412 119.346 119.914 -0.260 0.000 2.295 424 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 424 V C 2.537 178.561 176.094 -0.117 0.000 1.049 424 V CA 1.643 63.830 62.300 -0.189 0.000 1.024 424 V CB -0.458 31.218 31.823 -0.244 0.000 0.648 424 V HN 0.434 nan 8.190 nan 0.000 0.447 425 E N 0.004 120.135 120.200 -0.116 0.000 2.106 425 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 425 E C 2.336 178.926 176.600 -0.016 0.000 0.984 425 E CA 0.756 57.138 56.400 -0.031 0.000 0.806 425 E CB -0.412 29.306 29.700 0.030 0.000 0.750 425 E HN 0.377 nan 8.360 nan 0.000 0.458 426 R N 1.545 122.019 120.500 -0.043 0.000 2.070 426 R HA -0.126 4.213 4.340 -0.002 0.000 0.232 426 R C 1.729 178.068 176.300 0.064 0.000 1.138 426 R CA 1.604 57.700 56.100 -0.006 0.000 0.936 426 R CB -0.639 29.619 30.300 -0.070 0.000 0.839 426 R HN 0.077 nan 8.270 nan 0.000 0.429 427 N N 0.914 119.638 118.700 0.041 0.000 2.094 427 N HA -0.168 4.571 4.740 -0.002 0.000 0.191 427 N C 1.726 177.308 175.510 0.120 0.000 1.023 427 N CA 1.718 54.854 53.050 0.144 0.000 0.857 427 N CB -0.162 38.356 38.487 0.053 0.000 1.013 427 N HN 0.259 nan 8.380 nan 0.000 0.426 428 K N 0.810 121.238 120.400 0.046 0.000 2.026 428 K HA -0.126 4.193 4.320 -0.002 0.000 0.208 428 K C 1.839 178.452 176.600 0.022 0.000 1.048 428 K CA 1.306 57.608 56.287 0.026 0.000 0.929 428 K CB 0.010 32.515 32.500 0.008 0.000 0.713 428 K HN 0.279 nan 8.250 nan 0.000 0.439 429 K N -0.066 120.350 120.400 0.028 0.000 2.217 429 K HA -0.115 4.204 4.320 -0.002 0.000 0.202 429 K C 1.346 177.948 176.600 0.005 0.000 1.051 429 K CA 1.201 57.498 56.287 0.017 0.000 0.952 429 K CB 0.138 32.651 32.500 0.022 0.000 0.736 429 K HN 0.145 nan 8.250 nan 0.000 0.453 430 Q N 0.211 120.027 119.800 0.026 0.000 2.360 430 Q HA 0.106 4.445 4.340 -0.002 0.000 0.202 430 Q C 0.323 176.170 176.000 -0.254 0.000 0.915 430 Q CA 0.516 56.283 55.803 -0.060 0.000 0.943 430 Q CB 0.973 29.752 28.738 0.069 0.000 1.064 430 Q HN 0.685 nan 8.270 nan 0.000 0.511 431 G N 0.870 109.579 108.800 -0.152 0.000 2.137 431 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.237 431 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.237 431 G C -0.242 174.526 174.900 -0.221 0.000 1.002 431 G CA -0.058 44.933 45.100 -0.182 0.000 0.702 431 G HN 0.322 nan 8.290 nan 0.000 0.515 432 Y N 0.143 120.434 120.300 -0.015 0.000 2.340 432 Y HA 0.487 5.036 4.550 -0.002 0.000 0.327 432 Y C -1.410 174.484 175.900 -0.009 0.000 1.321 432 Y CA -2.048 56.044 58.100 -0.014 0.000 1.433 432 Y CB 0.539 38.985 38.460 -0.023 0.000 1.373 432 Y HN 0.004 nan 8.280 nan 0.000 0.538 433 P HA 0.016 nan 4.420 nan 0.000 0.266 433 P C -1.210 176.136 177.300 0.075 0.000 1.195 433 P CA -0.065 63.097 63.100 0.104 0.000 0.768 433 P CB 0.347 32.103 31.700 0.093 0.000 0.838 434 A N 3.436 126.289 122.820 0.054 0.000 2.545 434 A HA 0.193 4.512 4.320 -0.002 0.000 0.253 434 A C -0.239 177.367 177.584 0.037 0.000 1.074 434 A CA 0.383 52.444 52.037 0.040 0.000 0.760 434 A CB -0.868 18.154 19.000 0.037 0.000 1.005 434 A HN 0.549 nan 8.150 nan 0.000 0.506 435 L N 3.762 124.995 121.223 0.016 0.000 2.341 435 L HA 0.466 4.805 4.340 -0.002 0.000 0.278 435 L C -0.224 176.637 176.870 -0.014 0.000 1.005 435 L CA -0.212 54.628 54.840 0.000 0.000 0.818 435 L CB 1.529 43.565 42.059 -0.038 0.000 1.259 435 L HN 0.822 nan 8.230 nan 0.000 0.418 436 H N 4.401 123.412 119.070 -0.097 0.000 2.524 436 H HA 0.652 5.208 4.556 -0.002 0.000 0.353 436 H C -1.743 173.473 175.328 -0.186 0.000 1.136 436 H CA -0.603 55.343 56.048 -0.170 0.000 1.193 436 H CB 2.161 31.799 29.762 -0.207 0.000 1.558 436 H HN 0.479 nan 8.280 nan 0.000 0.515 437 V N 6.213 125.597 119.914 -0.883 0.000 2.656 437 V HA 0.273 4.392 4.120 -0.002 0.000 0.307 437 V C -0.670 175.062 176.094 -0.604 0.000 1.051 437 V CA -0.520 61.474 62.300 -0.510 0.000 0.893 437 V CB 1.707 33.316 31.823 -0.356 0.000 0.999 437 V HN 0.592 nan 8.190 nan 0.000 0.426 438 F N 2.339 122.179 119.950 -0.184 0.000 2.399 438 F HA 0.486 5.012 4.527 -0.002 0.000 0.328 438 F C 0.991 176.796 175.800 0.007 0.000 1.084 438 F CA 0.152 58.084 58.000 -0.112 0.000 1.053 438 F CB 1.845 40.701 39.000 -0.239 0.000 1.209 438 F HN 0.497 nan 8.300 nan 0.000 0.502 439 S N 0.146 116.074 115.700 0.379 0.000 2.593 439 S HA 0.038 4.507 4.470 -0.002 0.000 0.269 439 S C 1.288 176.073 174.600 0.308 0.000 1.334 439 S CA -0.066 58.328 58.200 0.323 0.000 1.015 439 S CB 0.836 64.325 63.200 0.481 0.000 0.912 439 S HN 0.826 nan 8.310 nan 0.000 0.541 440 T N 1.446 116.045 114.554 0.075 0.000 3.113 440 T HA 0.054 4.403 4.350 -0.002 0.000 0.263 440 T C 0.984 175.612 174.700 -0.120 0.000 1.143 440 T CA 0.791 62.891 62.100 -0.001 0.000 1.090 440 T CB -0.668 68.136 68.868 -0.107 0.000 0.922 440 T HN 0.610 nan 8.240 nan 0.000 0.521 441 F N -0.527 119.671 119.950 0.414 0.000 2.727 441 F HA 0.363 4.888 4.527 -0.002 0.000 0.302 441 F C 1.563 177.564 175.800 0.335 0.000 1.097 441 F CA -1.003 57.227 58.000 0.383 0.000 1.330 441 F CB -0.200 39.054 39.000 0.423 0.000 1.084 441 F HN 0.128 nan 8.300 nan 0.000 0.578 442 F N 0.239 120.377 119.950 0.314 0.000 2.060 442 F HA -0.263 4.263 4.527 -0.002 0.000 0.295 442 F C 2.505 178.173 175.800 -0.220 0.000 1.120 442 F CA 1.677 59.627 58.000 -0.084 0.000 1.205 442 F CB -0.886 38.142 39.000 0.046 0.000 0.986 442 F HN 0.034 nan 8.300 nan 0.000 0.470 443 Y N 1.632 121.831 120.300 -0.168 0.000 2.114 443 Y HA -0.111 4.438 4.550 -0.002 0.000 0.282 443 Y C -0.852 174.867 175.900 -0.302 0.000 1.165 443 Y CA 1.948 59.857 58.100 -0.319 0.000 1.148 443 Y CB -1.973 36.463 38.460 -0.040 0.000 0.972 443 Y HN 0.075 nan 8.280 nan 0.000 0.504 444 P HA -0.181 nan 4.420 nan 0.000 0.215 444 P C 1.396 178.490 177.300 -0.343 0.000 1.153 444 P CA 2.319 65.263 63.100 -0.259 0.000 0.853 444 P CB -0.041 31.682 31.700 0.039 0.000 0.788 445 K N -0.237 119.966 120.400 -0.328 0.000 2.057 445 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 445 K C 1.862 178.136 176.600 -0.543 0.000 1.049 445 K CA 1.133 57.193 56.287 -0.379 0.000 0.931 445 K CB -1.272 30.953 32.500 -0.457 0.000 0.714 445 K HN -0.038 nan 8.250 nan 0.000 0.440 446 L N 1.056 121.797 121.223 -0.804 0.000 2.093 446 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 446 L C 2.034 178.574 176.870 -0.549 0.000 1.085 446 L CA 1.852 56.230 54.840 -0.771 0.000 0.755 446 L CB -0.471 40.952 42.059 -1.061 0.000 0.904 446 L HN 0.167 nan 8.230 nan 0.000 0.435 447 K N -1.177 118.833 120.400 -0.650 0.000 2.288 447 K HA -0.096 4.223 4.320 -0.002 0.000 0.201 447 K C 1.982 178.399 176.600 -0.305 0.000 1.048 447 K CA 1.208 57.191 56.287 -0.507 0.000 0.956 447 K CB 0.042 32.130 32.500 -0.686 0.000 0.746 447 K HN 0.618 nan 8.250 nan 0.000 0.461 448 S N -2.070 113.464 115.700 -0.277 0.000 2.545 448 S HA 0.093 4.562 4.470 -0.002 0.000 0.232 448 S C 1.809 176.321 174.600 -0.147 0.000 1.070 448 S CA 0.269 58.364 58.200 -0.176 0.000 0.923 448 S CB 0.638 63.754 63.200 -0.139 0.000 0.806 448 S HN 0.264 nan 8.310 nan 0.000 0.506 449 G N 0.474 109.167 108.800 -0.178 0.000 3.126 449 G HA2 0.527 4.486 3.960 -0.002 0.000 0.224 449 G HA3 0.527 4.486 3.960 -0.002 0.000 0.224 449 G C 0.862 175.684 174.900 -0.129 0.000 1.142 449 G CA 0.112 45.131 45.100 -0.136 0.000 0.759 449 G HN 1.212 nan 8.290 nan 0.000 0.550 450 G N -0.666 108.038 108.800 -0.160 0.000 2.855 450 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.352 450 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.352 450 G C 0.455 175.316 174.900 -0.066 0.000 1.415 450 G CA 0.161 45.206 45.100 -0.093 0.000 0.871 450 G HN 0.517 nan 8.290 nan 0.000 0.543 451 Y N 0.534 120.796 120.300 -0.065 0.000 2.139 451 Y HA -0.233 4.316 4.550 -0.002 0.000 0.282 451 Y C 3.053 178.961 175.900 0.013 0.000 1.179 451 Y CA 3.106 61.216 58.100 0.016 0.000 1.161 451 Y CB -0.076 38.426 38.460 0.070 0.000 0.970 451 Y HN 0.509 nan 8.280 nan 0.000 0.511 452 Q N -0.349 119.400 119.800 -0.086 0.000 2.226 452 Q HA -0.092 4.247 4.340 -0.002 0.000 0.204 452 Q C 2.417 178.321 176.000 -0.160 0.000 0.975 452 Q CA 1.241 56.958 55.803 -0.142 0.000 0.866 452 Q CB -0.698 28.032 28.738 -0.012 0.000 0.915 452 Q HN 0.634 nan 8.270 nan 0.000 0.440 453 A N 0.385 123.102 122.820 -0.171 0.000 2.119 453 A HA -0.003 4.316 4.320 -0.002 0.000 0.216 453 A C 1.878 179.312 177.584 -0.250 0.000 1.152 453 A CA 1.205 53.150 52.037 -0.153 0.000 0.708 453 A CB 0.062 18.960 19.000 -0.171 0.000 0.805 453 A HN 0.243 nan 8.150 nan 0.000 0.460 454 V N -3.918 115.749 119.914 -0.411 0.000 3.432 454 V HA 0.227 4.346 4.120 -0.002 0.000 0.298 454 V C 1.637 177.636 176.094 -0.159 0.000 1.464 454 V CA 0.727 62.679 62.300 -0.580 0.000 1.046 454 V CB -0.374 30.954 31.823 -0.824 0.000 0.887 454 V HN 0.388 nan 8.190 nan 0.000 0.441 455 K N 1.203 121.408 120.400 -0.324 0.000 2.127 455 K HA -0.199 4.120 4.320 -0.002 0.000 0.208 455 K C 2.167 178.839 176.600 0.121 0.000 1.047 455 K CA 1.939 58.056 56.287 -0.283 0.000 0.927 455 K CB -0.048 32.187 32.500 -0.440 0.000 0.716 455 K HN 0.371 nan 8.250 nan 0.000 0.450 456 R N -0.556 120.078 120.500 0.224 0.000 2.280 456 R HA -0.090 4.249 4.340 -0.002 0.000 0.207 456 R C 1.468 177.994 176.300 0.377 0.000 1.043 456 R CA 0.720 56.982 56.100 0.271 0.000 1.006 456 R CB -0.272 30.159 30.300 0.218 0.000 0.885 456 R HN 0.394 nan 8.270 nan 0.000 0.467 457 W N 1.099 122.491 121.300 0.152 0.000 2.721 457 W HA -0.031 4.628 4.660 -0.002 0.000 0.245 457 W C 1.423 178.051 176.519 0.181 0.000 1.276 457 W CA 1.227 58.695 57.345 0.205 0.000 1.342 457 W CB -0.367 29.302 29.460 0.348 0.000 1.135 457 W HN 0.056 nan 8.180 nan 0.000 0.654 458 T N -2.319 112.458 114.554 0.372 0.000 3.084 458 T HA 0.135 4.484 4.350 -0.002 0.000 0.270 458 T C 0.636 175.420 174.700 0.140 0.000 1.008 458 T CA -0.644 61.585 62.100 0.215 0.000 0.900 458 T CB -0.292 68.707 68.868 0.217 0.000 1.084 458 T HN 0.101 nan 8.240 nan 0.000 0.538 459 K N 1.360 121.847 120.400 0.144 0.000 2.527 459 K HA 0.357 4.676 4.320 -0.002 0.000 0.278 459 K C 1.344 177.984 176.600 0.068 0.000 0.981 459 K CA 0.570 56.916 56.287 0.099 0.000 1.009 459 K CB -0.349 32.202 32.500 0.084 0.000 0.895 459 K HN 0.287 nan 8.250 nan 0.000 0.493 460 G N 0.407 109.240 108.800 0.056 0.000 2.184 460 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.264 460 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.264 460 G C -0.180 174.741 174.900 0.035 0.000 0.975 460 G CA 0.205 45.329 45.100 0.040 0.000 0.642 460 G HN 1.092 nan 8.290 nan 0.000 0.536 461 V N -0.612 119.323 119.914 0.035 0.000 2.760 461 V HA 0.806 4.925 4.120 -0.002 0.000 0.309 461 V C -1.049 175.042 176.094 -0.006 0.000 1.077 461 V CA -0.751 61.554 62.300 0.008 0.000 0.910 461 V CB 2.070 33.888 31.823 -0.008 0.000 1.008 461 V HN 0.424 nan 8.190 nan 0.000 0.424 462 N N 5.646 124.344 118.700 -0.004 0.000 2.527 462 N HA 0.370 5.109 4.740 -0.002 0.000 0.236 462 N C 0.858 176.334 175.510 -0.057 0.000 0.999 462 N CA -0.329 52.736 53.050 0.025 0.000 0.935 462 N CB 0.819 39.351 38.487 0.075 0.000 1.132 462 N HN 0.832 nan 8.380 nan 0.000 0.511 463 L N 2.015 123.127 121.223 -0.185 0.000 2.021 463 L HA -0.245 4.094 4.340 -0.002 0.000 0.215 463 L C 1.059 177.696 176.870 -0.389 0.000 1.074 463 L CA 1.609 56.187 54.840 -0.436 0.000 0.760 463 L CB -0.336 41.322 42.059 -0.669 0.000 0.889 463 L HN 0.533 nan 8.230 nan 0.000 0.433 464 F N -0.476 119.482 119.950 0.014 0.000 2.771 464 F HA -0.100 4.426 4.527 -0.002 0.000 0.299 464 F C 2.187 178.011 175.800 0.040 0.000 1.177 464 F CA 0.498 58.526 58.000 0.046 0.000 1.450 464 F CB -0.323 38.710 39.000 0.055 0.000 1.114 464 F HN 0.133 nan 8.300 nan 0.000 0.587 465 E N -0.435 119.841 120.200 0.126 0.000 2.478 465 E HA -0.022 4.327 4.350 -0.002 0.000 0.194 465 E C 0.857 177.493 176.600 0.059 0.000 1.045 465 E CA -0.010 56.444 56.400 0.090 0.000 0.868 465 E CB 0.219 29.956 29.700 0.063 0.000 0.885 465 E HN 0.297 nan 8.360 nan 0.000 0.505 466 Q N 0.041 119.862 119.800 0.034 0.000 2.249 466 Q HA 0.156 4.495 4.340 -0.002 0.000 0.226 466 Q C 0.676 176.709 176.000 0.054 0.000 0.983 466 Q CA 0.280 56.101 55.803 0.030 0.000 0.930 466 Q CB 0.866 29.606 28.738 0.003 0.000 1.193 466 Q HN 0.129 nan 8.270 nan 0.000 0.508 467 E N -0.318 119.915 120.200 0.056 0.000 2.332 467 E HA 0.268 4.617 4.350 -0.002 0.000 0.202 467 E C -0.017 176.627 176.600 0.073 0.000 0.877 467 E CA 0.256 56.695 56.400 0.065 0.000 0.979 467 E CB 0.902 30.637 29.700 0.058 0.000 0.969 467 E HN 0.395 nan 8.360 nan 0.000 0.495 468 I N 1.707 122.319 120.570 0.071 0.000 2.569 468 I HA 0.360 4.529 4.170 -0.002 0.000 0.290 468 I C -0.958 175.214 176.117 0.092 0.000 1.088 468 I CA -0.701 60.648 61.300 0.082 0.000 1.047 468 I CB 2.381 40.421 38.000 0.066 0.000 1.237 468 I HN -0.112 nan 8.210 nan 0.000 0.421 469 I N 6.486 127.132 120.570 0.126 0.000 2.406 469 I HA 0.424 4.593 4.170 -0.002 0.000 0.290 469 I C -0.783 175.436 176.117 0.171 0.000 0.999 469 I CA -0.563 60.839 61.300 0.171 0.000 1.124 469 I CB 1.811 39.950 38.000 0.232 0.000 1.289 469 I HN 0.271 nan 8.210 nan 0.000 0.441 470 L N 6.916 128.228 121.223 0.148 0.000 2.287 470 L HA 0.533 4.871 4.340 -0.002 0.000 0.287 470 L C -0.751 176.237 176.870 0.196 0.000 1.022 470 L CA -0.815 54.105 54.840 0.132 0.000 0.814 470 L CB 1.704 43.799 42.059 0.060 0.000 1.217 470 L HN 0.295 nan 8.230 nan 0.000 0.420 471 V N 4.570 124.598 119.914 0.191 0.000 2.304 471 V HA 0.310 4.428 4.120 -0.002 0.000 0.278 471 V C -2.319 173.877 176.094 0.169 0.000 1.018 471 V CA -1.778 60.648 62.300 0.210 0.000 0.814 471 V CB 1.331 33.257 31.823 0.171 0.000 1.021 471 V HN 0.568 nan 8.190 nan 0.000 0.440 472 P HA 0.318 nan 4.420 nan 0.000 0.276 472 P C -0.631 176.826 177.300 0.262 0.000 1.253 472 P CA -0.123 63.091 63.100 0.190 0.000 0.766 472 P CB 0.639 32.419 31.700 0.135 0.000 0.845 473 I N 3.902 124.612 120.570 0.234 0.000 2.339 473 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 473 I C 0.366 176.634 176.117 0.251 0.000 0.994 473 I CA -0.395 61.003 61.300 0.164 0.000 1.191 473 I CB 0.383 38.369 38.000 -0.023 0.000 1.343 473 I HN 0.379 nan 8.210 nan 0.000 0.458 474 H N 7.406 126.525 119.070 0.082 0.000 2.466 474 H HA 0.600 5.155 4.556 -0.002 0.000 0.338 474 H C -0.935 174.316 175.328 -0.128 0.000 1.091 474 H CA -0.854 55.060 56.048 -0.223 0.000 1.207 474 H CB 1.228 30.680 29.762 -0.516 0.000 1.466 474 H HN 0.519 nan 8.280 nan 0.000 0.493 475 R N 4.376 124.405 120.500 -0.786 0.000 2.500 475 R HA 0.097 4.435 4.340 -0.002 0.000 0.299 475 R C -0.577 175.323 176.300 -0.667 0.000 1.038 475 R CA -0.853 54.946 56.100 -0.502 0.000 0.903 475 R CB 1.555 31.753 30.300 -0.170 0.000 1.177 475 R HN 0.637 nan 8.270 nan 0.000 0.455 476 K N 3.031 123.098 120.400 -0.554 0.000 2.587 476 K HA -0.190 4.129 4.320 -0.002 0.000 0.252 476 K C 0.386 176.803 176.600 -0.305 0.000 1.092 476 K CA 1.474 57.577 56.287 -0.305 0.000 1.135 476 K CB -0.228 32.201 32.500 -0.118 0.000 0.921 476 K HN 0.739 nan 8.250 nan 0.000 0.504 477 V N -0.111 119.637 119.914 -0.276 0.000 5.820 477 V HA -0.258 3.861 4.120 -0.002 0.000 0.300 477 V C -0.954 174.970 176.094 -0.283 0.000 0.585 477 V CA 1.781 63.912 62.300 -0.282 0.000 0.629 477 V CB -2.044 29.597 31.823 -0.303 0.000 0.291 477 V HN 1.095 nan 8.190 nan 0.000 0.887 478 H N 0.124 118.902 119.070 -0.486 0.000 3.174 478 H HA 0.512 5.067 4.556 -0.002 0.000 0.307 478 H C -1.000 174.146 175.328 -0.303 0.000 1.116 478 H CA -0.452 55.404 56.048 -0.321 0.000 1.489 478 H CB 0.349 29.976 29.762 -0.224 0.000 2.104 478 H HN 0.537 nan 8.280 nan 0.000 0.414 479 W N 3.736 124.718 121.300 -0.530 0.000 2.381 479 W HA 0.648 5.307 4.660 -0.002 0.000 0.329 479 W C 0.305 176.517 176.519 -0.512 0.000 1.157 479 W CA -0.392 56.765 57.345 -0.314 0.000 1.240 479 W CB 1.967 31.352 29.460 -0.125 0.000 1.199 479 W HN 0.547 nan 8.180 nan 0.000 0.579 480 S N 1.561 117.326 115.700 0.108 0.000 2.656 480 S HA 0.758 5.227 4.470 -0.002 0.000 0.273 480 S C -2.236 172.418 174.600 0.090 0.000 1.168 480 S CA -0.637 57.583 58.200 0.033 0.000 0.817 480 S CB 1.077 64.315 63.200 0.063 0.000 1.146 480 S HN 0.367 nan 8.310 nan 0.000 0.475 481 L N 1.849 123.053 121.223 -0.032 0.000 2.434 481 L HA 0.866 5.205 4.340 -0.002 0.000 0.260 481 L C -1.707 175.153 176.870 -0.018 0.000 0.983 481 L CA -0.407 54.447 54.840 0.024 0.000 0.820 481 L CB 1.963 44.083 42.059 0.103 0.000 1.361 481 L HN 0.504 nan 8.230 nan 0.000 0.410 482 V N 4.509 124.471 119.914 0.080 0.000 2.588 482 V HA 0.641 4.760 4.120 -0.002 0.000 0.304 482 V C -0.843 175.319 176.094 0.113 0.000 1.042 482 V CA -0.643 61.727 62.300 0.118 0.000 0.877 482 V CB 2.148 34.054 31.823 0.139 0.000 0.996 482 V HN 0.528 nan 8.190 nan 0.000 0.425 483 V N 6.359 126.339 119.914 0.110 0.000 2.448 483 V HA 0.536 4.655 4.120 -0.002 0.000 0.295 483 V C -0.332 175.851 176.094 0.148 0.000 1.025 483 V CA -0.428 61.943 62.300 0.118 0.000 0.859 483 V CB 1.800 33.677 31.823 0.090 0.000 0.988 483 V HN 0.682 nan 8.190 nan 0.000 0.431 484 I N 3.849 124.521 120.570 0.170 0.000 2.355 484 I HA 0.365 4.534 4.170 -0.002 0.000 0.288 484 I C -0.406 175.829 176.117 0.196 0.000 0.999 484 I CA -0.241 61.190 61.300 0.218 0.000 1.163 484 I CB 1.527 39.676 38.000 0.247 0.000 1.316 484 I HN 0.492 nan 8.210 nan 0.000 0.454 485 D N 7.136 127.647 120.400 0.184 0.000 2.428 485 D HA 0.242 4.880 4.640 -0.002 0.000 0.221 485 D C 0.947 177.309 176.300 0.104 0.000 1.123 485 D CA -0.166 53.906 54.000 0.121 0.000 0.869 485 D CB 1.253 42.102 40.800 0.080 0.000 1.032 485 D HN 0.476 nan 8.370 nan 0.000 0.506 486 L N 2.941 124.246 121.223 0.135 0.000 2.275 486 L HA -0.088 4.251 4.340 -0.002 0.000 0.215 486 L C 2.389 179.270 176.870 0.019 0.000 1.119 486 L CA 0.675 55.603 54.840 0.146 0.000 0.790 486 L CB -0.011 42.171 42.059 0.205 0.000 0.919 486 L HN 0.244 nan 8.230 nan 0.000 0.443 487 R N 1.000 121.508 120.500 0.013 0.000 2.066 487 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 487 R C 1.450 177.704 176.300 -0.078 0.000 1.131 487 R CA 1.337 57.428 56.100 -0.014 0.000 0.955 487 R CB -0.085 30.221 30.300 0.010 0.000 0.851 487 R HN 0.395 nan 8.270 nan 0.000 0.432 488 K N 0.703 121.047 120.400 -0.094 0.000 2.498 488 K HA 0.207 4.526 4.320 -0.002 0.000 0.207 488 K C -0.511 175.923 176.600 -0.276 0.000 1.033 488 K CA -0.258 55.948 56.287 -0.134 0.000 1.138 488 K CB 0.536 33.004 32.500 -0.052 0.000 0.860 488 K HN -0.089 nan 8.250 nan 0.000 0.490 489 K N 0.753 120.847 120.400 -0.509 0.000 3.356 489 K HA -0.234 4.085 4.320 -0.002 0.000 0.270 489 K C -0.581 175.671 176.600 -0.580 0.000 0.901 489 K CA 0.523 56.063 56.287 -1.245 0.000 0.688 489 K CB -1.859 29.622 32.500 -1.699 0.000 1.460 489 K HN 0.591 nan 8.250 nan 0.000 0.458 490 C N 0.778 120.024 119.300 -0.091 0.000 2.626 490 C HA 0.728 5.187 4.460 -0.002 0.000 0.310 490 C C -0.979 174.154 174.990 0.237 0.000 1.191 490 C CA -1.014 58.072 59.018 0.113 0.000 1.517 490 C CB 0.891 28.653 27.740 0.038 0.000 2.102 490 C HN 0.404 nan 8.230 nan 0.000 0.479 491 L N 4.547 125.906 121.223 0.226 0.000 2.346 491 L HA 0.672 5.011 4.340 -0.002 0.000 0.276 491 L C -0.200 176.757 176.870 0.144 0.000 1.006 491 L CA 0.047 55.010 54.840 0.206 0.000 0.817 491 L CB 1.529 43.709 42.059 0.201 0.000 1.272 491 L HN 0.689 nan 8.230 nan 0.000 0.421 492 K N 2.065 122.552 120.400 0.146 0.000 2.443 492 K HA 0.404 4.723 4.320 -0.002 0.000 0.252 492 K C -1.954 174.728 176.600 0.137 0.000 0.933 492 K CA -0.725 55.644 56.287 0.137 0.000 0.792 492 K CB 1.711 34.282 32.500 0.118 0.000 1.185 492 K HN 0.474 nan 8.250 nan 0.000 0.425 493 Y N 4.941 125.230 120.300 -0.018 0.000 2.331 493 Y HA 0.449 4.997 4.550 -0.002 0.000 0.338 493 Y C -1.586 174.256 175.900 -0.097 0.000 0.992 493 Y CA -0.765 57.300 58.100 -0.059 0.000 1.121 493 Y CB 0.825 39.229 38.460 -0.093 0.000 1.184 493 Y HN 0.460 nan 8.280 nan 0.000 0.469 494 L N 6.441 127.235 121.223 -0.715 0.000 2.333 494 L HA 0.469 4.808 4.340 -0.002 0.000 0.280 494 L C -0.916 175.567 176.870 -0.645 0.000 1.004 494 L CA -0.487 53.950 54.840 -0.672 0.000 0.820 494 L CB 1.694 43.321 42.059 -0.721 0.000 1.247 494 L HN 0.567 nan 8.230 nan 0.000 0.416 495 D N 0.772 120.940 120.400 -0.387 0.000 2.602 495 D HA 0.117 4.756 4.640 -0.002 0.000 0.245 495 D C 0.651 176.987 176.300 0.060 0.000 1.325 495 D CA -0.164 53.776 54.000 -0.101 0.000 0.952 495 D CB 1.922 42.679 40.800 -0.073 0.000 1.317 495 D HN 0.537 nan 8.370 nan 0.000 0.577 496 S N 2.696 118.490 115.700 0.157 0.000 2.595 496 S HA -0.068 4.401 4.470 -0.002 0.000 0.235 496 S C 1.378 175.894 174.600 -0.140 0.000 0.974 496 S CA 0.317 58.466 58.200 -0.084 0.000 0.942 496 S CB 0.024 62.901 63.200 -0.539 0.000 0.766 496 S HN 0.506 nan 8.310 nan 0.000 0.536 497 M N 0.411 120.002 119.600 -0.016 0.000 2.333 497 M HA 0.286 4.765 4.480 -0.002 0.000 0.257 497 M C 1.560 177.817 176.300 -0.071 0.000 1.078 497 M CA 0.652 55.898 55.300 -0.090 0.000 1.005 497 M CB -0.249 32.209 32.600 -0.236 0.000 1.444 497 M HN 0.607 nan 8.290 nan 0.000 0.496 498 G N 0.839 109.620 108.800 -0.031 0.000 2.184 498 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.264 498 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.264 498 G C 0.258 175.170 174.900 0.020 0.000 0.975 498 G CA 0.128 45.220 45.100 -0.013 0.000 0.642 498 G HN 0.424 nan 8.290 nan 0.000 0.536 499 Q N 0.304 120.131 119.800 0.044 0.000 2.535 499 Q HA 0.473 4.812 4.340 -0.002 0.000 0.228 499 Q C 0.748 176.840 176.000 0.153 0.000 1.062 499 Q CA 0.344 56.193 55.803 0.076 0.000 0.967 499 Q CB 0.472 29.254 28.738 0.072 0.000 1.273 499 Q HN 0.569 nan 8.270 nan 0.000 0.554 500 K N -0.649 119.793 120.400 0.070 0.000 2.095 500 K HA 0.625 4.944 4.320 -0.002 0.000 0.252 500 K C 0.307 176.744 176.600 -0.271 0.000 0.977 500 K CA -0.270 56.003 56.287 -0.022 0.000 0.900 500 K CB 1.156 33.676 32.500 0.032 0.000 1.060 500 K HN 0.757 nan 8.250 nan 0.000 0.449 501 G N 0.819 109.258 108.800 -0.602 0.000 5.084 501 G HA2 0.063 4.022 3.960 -0.002 0.000 0.241 501 G HA3 0.063 4.022 3.960 -0.002 0.000 0.241 501 G C -0.085 174.447 174.900 -0.613 0.000 0.918 501 G CA -0.261 44.214 45.100 -1.042 0.000 0.754 501 G HN 0.672 nan 8.290 nan 0.000 0.478 502 H N 0.192 119.153 119.070 -0.181 0.000 2.389 502 H HA 0.009 4.564 4.556 -0.002 0.000 0.299 502 H C 2.707 177.971 175.328 -0.108 0.000 1.081 502 H CA 1.329 57.341 56.048 -0.061 0.000 1.345 502 H CB 0.382 30.155 29.762 0.018 0.000 1.393 502 H HN 0.253 nan 8.280 nan 0.000 0.520 503 R N 0.076 120.566 120.500 -0.016 0.000 2.115 503 R HA -0.022 4.317 4.340 -0.002 0.000 0.230 503 R C 1.989 178.255 176.300 -0.057 0.000 1.111 503 R CA 1.071 57.152 56.100 -0.032 0.000 0.976 503 R CB -0.065 30.221 30.300 -0.022 0.000 0.870 503 R HN 0.337 nan 8.270 nan 0.000 0.445 504 I N -0.346 120.136 120.570 -0.147 0.000 2.202 504 I HA -0.316 3.853 4.170 -0.002 0.000 0.242 504 I C 2.197 178.259 176.117 -0.092 0.000 1.091 504 I CA 0.879 62.096 61.300 -0.140 0.000 1.368 504 I CB -0.366 37.402 38.000 -0.387 0.000 1.058 504 I HN 0.228 nan 8.210 nan 0.000 0.410 505 C N 1.067 120.288 119.300 -0.133 0.000 2.398 505 C HA -0.186 4.273 4.460 -0.002 0.000 0.276 505 C C 2.725 177.642 174.990 -0.122 0.000 1.222 505 C CA 1.206 60.168 59.018 -0.093 0.000 1.746 505 C CB -1.101 26.584 27.740 -0.091 0.000 2.039 505 C HN 0.507 nan 8.230 nan 0.000 0.470 506 E N 0.447 120.564 120.200 -0.137 0.000 2.058 506 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 506 E C 1.890 178.452 176.600 -0.064 0.000 0.997 506 E CA 1.320 57.642 56.400 -0.130 0.000 0.801 506 E CB -0.232 29.412 29.700 -0.093 0.000 0.746 506 E HN 0.641 nan 8.360 nan 0.000 0.450 507 I N 0.860 121.424 120.570 -0.011 0.000 2.361 507 I HA -0.275 3.894 4.170 -0.002 0.000 0.251 507 I C 2.206 178.368 176.117 0.075 0.000 1.133 507 I CA 0.965 62.283 61.300 0.030 0.000 1.413 507 I CB -0.075 37.972 38.000 0.078 0.000 1.073 507 I HN 0.104 nan 8.210 nan 0.000 0.424 508 L N -0.668 120.609 121.223 0.090 0.000 2.095 508 L HA -0.155 4.184 4.340 -0.002 0.000 0.204 508 L C 2.414 179.340 176.870 0.092 0.000 1.080 508 L CA 0.605 55.539 54.840 0.157 0.000 0.759 508 L CB -0.400 41.740 42.059 0.135 0.000 0.914 508 L HN 0.231 nan 8.230 nan 0.000 0.439 509 L N -0.037 121.161 121.223 -0.041 0.000 2.083 509 L HA -0.235 4.104 4.340 -0.002 0.000 0.209 509 L C 2.499 179.259 176.870 -0.183 0.000 1.083 509 L CA 1.730 56.461 54.840 -0.182 0.000 0.752 509 L CB -0.540 41.383 42.059 -0.228 0.000 0.899 509 L HN 0.227 nan 8.230 nan 0.000 0.433 510 Q N -1.559 118.182 119.800 -0.098 0.000 2.119 510 Q HA -0.267 4.072 4.340 -0.002 0.000 0.201 510 Q C 2.110 178.059 176.000 -0.084 0.000 0.972 510 Q CA 1.968 57.712 55.803 -0.099 0.000 0.847 510 Q CB -0.679 28.025 28.738 -0.057 0.000 0.903 510 Q HN 0.673 nan 8.270 nan 0.000 0.433 511 Y N 0.118 120.372 120.300 -0.077 0.000 2.114 511 Y HA -0.175 4.374 4.550 -0.002 0.000 0.284 511 Y C 1.686 177.566 175.900 -0.034 0.000 1.143 511 Y CA 1.732 59.824 58.100 -0.012 0.000 1.135 511 Y CB -0.494 38.015 38.460 0.081 0.000 0.980 511 Y HN 0.150 nan 8.280 nan 0.000 0.499 512 L N 0.251 121.253 121.223 -0.369 0.000 2.043 512 L HA -0.283 4.056 4.340 -0.002 0.000 0.212 512 L C 2.654 179.353 176.870 -0.287 0.000 1.075 512 L CA 1.867 56.490 54.840 -0.361 0.000 0.752 512 L CB -0.679 41.229 42.059 -0.252 0.000 0.891 512 L HN 0.321 nan 8.230 nan 0.000 0.432 513 Q N 0.518 120.127 119.800 -0.319 0.000 2.030 513 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 513 Q C 1.701 177.509 176.000 -0.320 0.000 0.986 513 Q CA 2.180 57.812 55.803 -0.285 0.000 0.843 513 Q CB -0.361 28.227 28.738 -0.250 0.000 0.904 513 Q HN 0.411 nan 8.270 nan 0.000 0.420 514 D N 0.150 120.286 120.400 -0.439 0.000 2.123 514 D HA -0.153 4.486 4.640 -0.002 0.000 0.196 514 D C 1.782 177.660 176.300 -0.704 0.000 0.992 514 D CA 1.187 54.786 54.000 -0.669 0.000 0.833 514 D CB -0.126 40.035 40.800 -1.065 0.000 0.954 514 D HN 0.369 nan 8.370 nan 0.000 0.455 515 E N 0.452 120.287 120.200 -0.607 0.000 2.051 515 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 515 E C 2.088 178.695 176.600 0.013 0.000 0.991 515 E CA 0.508 56.802 56.400 -0.176 0.000 0.799 515 E CB -0.218 29.389 29.700 -0.154 0.000 0.748 515 E HN 0.076 nan 8.360 nan 0.000 0.449 516 S N 0.435 116.133 115.700 -0.003 0.000 2.356 516 S HA -0.194 4.275 4.470 -0.002 0.000 0.223 516 S C 1.889 176.399 174.600 -0.149 0.000 1.032 516 S CA 1.827 59.934 58.200 -0.155 0.000 1.005 516 S CB -0.031 62.895 63.200 -0.456 0.000 0.867 516 S HN 0.000 nan 8.310 nan 0.000 0.449 517 K N 0.895 121.198 120.400 -0.161 0.000 1.991 517 K HA -0.040 4.279 4.320 -0.002 0.000 0.212 517 K C 2.120 178.679 176.600 -0.069 0.000 1.049 517 K CA 2.426 58.638 56.287 -0.125 0.000 0.932 517 K CB -1.316 31.098 32.500 -0.144 0.000 0.717 517 K HN 0.385 nan 8.250 nan 0.000 0.441 518 T N 1.226 115.743 114.554 -0.060 0.000 2.746 518 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 518 T C 1.467 176.212 174.700 0.075 0.000 1.039 518 T CA 1.378 63.499 62.100 0.035 0.000 1.142 518 T CB -0.072 68.874 68.868 0.129 0.000 0.866 518 T HN 0.134 nan 8.240 nan 0.000 0.444 519 K N 1.014 121.468 120.400 0.091 0.000 2.314 519 K HA 0.136 4.455 4.320 -0.002 0.000 0.198 519 K C 1.791 178.434 176.600 0.071 0.000 1.045 519 K CA 0.609 56.963 56.287 0.111 0.000 0.988 519 K CB 0.146 32.748 32.500 0.170 0.000 0.783 519 K HN 0.535 nan 8.250 nan 0.000 0.484 520 R N -0.335 120.179 120.500 0.024 0.000 2.549 520 R HA 0.198 4.537 4.340 -0.002 0.000 0.399 520 R C -0.087 176.191 176.300 -0.038 0.000 0.964 520 R CA -0.163 55.934 56.100 -0.005 0.000 1.173 520 R CB -0.591 29.696 30.300 -0.023 0.000 1.535 520 R HN -0.012 nan 8.270 nan 0.000 0.551 521 N N 1.281 119.959 118.700 -0.038 0.000 2.714 521 N HA -0.201 4.538 4.740 -0.002 0.000 0.252 521 N C -1.291 174.178 175.510 -0.067 0.000 1.014 521 N CA 0.977 54.000 53.050 -0.045 0.000 0.735 521 N CB -0.443 38.029 38.487 -0.024 0.000 0.924 521 N HN 0.416 nan 8.380 nan 0.000 0.540 522 S N 0.887 116.522 115.700 -0.108 0.000 2.745 522 S HA 0.199 4.668 4.470 -0.002 0.000 0.283 522 S C -0.691 173.825 174.600 -0.140 0.000 1.170 522 S CA -0.805 57.321 58.200 -0.122 0.000 1.119 522 S CB 0.776 63.880 63.200 -0.159 0.000 1.035 522 S HN 0.231 nan 8.310 nan 0.000 0.483 523 D N 3.051 123.392 120.400 -0.099 0.000 2.443 523 D HA 0.091 4.729 4.640 -0.002 0.000 0.239 523 D C -0.094 176.157 176.300 -0.081 0.000 1.136 523 D CA 0.119 54.062 54.000 -0.095 0.000 0.879 523 D CB 0.664 41.424 40.800 -0.067 0.000 1.195 523 D HN 0.326 nan 8.370 nan 0.000 0.443 524 L N 2.964 124.132 121.223 -0.091 0.000 2.326 524 L HA 0.075 4.414 4.340 -0.002 0.000 0.278 524 L C 0.678 177.562 176.870 0.023 0.000 1.092 524 L CA -0.159 54.662 54.840 -0.032 0.000 0.810 524 L CB 0.532 42.504 42.059 -0.146 0.000 1.153 524 L HN 0.240 nan 8.230 nan 0.000 0.439 525 N N 3.587 122.364 118.700 0.127 0.000 2.807 525 N HA 0.094 4.833 4.740 -0.002 0.000 0.259 525 N C 1.039 176.676 175.510 0.212 0.000 1.149 525 N CA 0.070 53.195 53.050 0.125 0.000 1.042 525 N CB 0.154 38.711 38.487 0.116 0.000 1.367 525 N HN 0.614 nan 8.380 nan 0.000 0.516 526 L N 1.327 122.617 121.223 0.112 0.000 2.137 526 L HA -0.235 4.104 4.340 -0.002 0.000 0.213 526 L C 1.474 178.461 176.870 0.195 0.000 1.085 526 L CA 0.843 55.749 54.840 0.111 0.000 0.760 526 L CB -0.209 41.855 42.059 0.008 0.000 0.893 526 L HN 0.433 nan 8.230 nan 0.000 0.434 527 L N -0.015 121.297 121.223 0.149 0.000 2.376 527 L HA -0.139 4.200 4.340 -0.002 0.000 0.219 527 L C 2.409 179.370 176.870 0.152 0.000 1.133 527 L CA 1.387 56.306 54.840 0.133 0.000 0.816 527 L CB -0.575 41.533 42.059 0.081 0.000 0.933 527 L HN 0.410 nan 8.230 nan 0.000 0.449 528 E N -2.682 117.628 120.200 0.183 0.000 2.502 528 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 528 E C -0.211 176.409 176.600 0.034 0.000 1.062 528 E CA -0.207 56.247 56.400 0.090 0.000 0.867 528 E CB -0.061 29.658 29.700 0.032 0.000 0.888 528 E HN 0.242 nan 8.360 nan 0.000 0.510 529 W N 1.915 123.243 121.300 0.046 0.000 2.512 529 W HA 0.370 5.029 4.660 -0.002 0.000 0.335 529 W C 0.138 176.711 176.519 0.089 0.000 1.088 529 W CA -0.332 57.051 57.345 0.063 0.000 1.236 529 W CB 1.801 31.300 29.460 0.065 0.000 1.307 529 W HN -0.105 nan 8.180 nan 0.000 0.567 530 T N -0.908 113.811 114.554 0.274 0.000 2.901 530 T HA 0.692 5.041 4.350 -0.002 0.000 0.293 530 T C -0.977 173.783 174.700 0.099 0.000 1.084 530 T CA -0.899 61.282 62.100 0.135 0.000 1.008 530 T CB 2.062 70.906 68.868 -0.039 0.000 1.170 530 T HN 0.531 nan 8.240 nan 0.000 0.509 531 H N -0.530 118.406 119.070 -0.223 0.000 3.029 531 H HA 0.471 5.026 4.556 -0.002 0.000 0.358 531 H C -1.582 173.564 175.328 -0.304 0.000 1.129 531 H CA -0.856 55.038 56.048 -0.258 0.000 1.230 531 H CB 1.040 30.792 29.762 -0.016 0.000 1.827 531 H HN 0.803 nan 8.280 nan 0.000 0.530 532 H N 1.350 120.485 119.070 0.107 0.000 2.538 532 H HA 0.333 4.888 4.556 -0.002 0.000 0.353 532 H C -0.532 174.836 175.328 0.067 0.000 1.109 532 H CA -0.692 55.386 56.048 0.050 0.000 1.192 532 H CB 2.359 32.130 29.762 0.015 0.000 1.555 532 H HN 0.556 nan 8.280 nan 0.000 0.518 533 S N 4.432 120.214 115.700 0.136 0.000 2.488 533 S HA 0.191 4.660 4.470 -0.002 0.000 0.310 533 S C 0.170 174.795 174.600 0.042 0.000 1.093 533 S CA -0.849 57.374 58.200 0.038 0.000 1.129 533 S CB -0.390 62.619 63.200 -0.318 0.000 0.989 533 S HN 0.358 nan 8.310 nan 0.000 0.479 534 M N 4.067 123.668 119.600 0.003 0.000 2.255 534 M HA 0.038 4.517 4.480 -0.002 0.000 0.356 534 M C 0.549 176.790 176.300 -0.098 0.000 1.338 534 M CA 0.891 56.139 55.300 -0.085 0.000 0.962 534 M CB -0.827 31.670 32.600 -0.173 0.000 1.877 534 M HN 0.490 nan 8.290 nan 0.000 0.463 535 K N 4.644 124.955 120.400 -0.150 0.000 2.202 535 K HA 0.175 4.494 4.320 -0.002 0.000 0.264 535 K C -1.508 174.982 176.600 -0.184 0.000 1.010 535 K CA -1.481 54.716 56.287 -0.150 0.000 0.940 535 K CB 0.184 32.566 32.500 -0.198 0.000 0.983 535 K HN 0.303 nan 8.250 nan 0.000 0.475 536 P HA -0.228 nan 4.420 nan 0.000 0.217 536 P C 0.664 177.941 177.300 -0.038 0.000 1.148 536 P CA 1.391 64.465 63.100 -0.043 0.000 0.834 536 P CB -0.024 31.683 31.700 0.011 0.000 0.783 537 H N -1.376 117.676 119.070 -0.030 0.000 2.539 537 H HA 0.208 4.763 4.556 -0.002 0.000 0.267 537 H C 0.931 176.234 175.328 -0.042 0.000 0.982 537 H CA 0.509 56.538 56.048 -0.032 0.000 1.146 537 H CB -0.197 29.551 29.762 -0.023 0.000 1.382 537 H HN 0.214 nan 8.280 nan 0.000 0.577 538 E N 1.206 121.147 120.200 -0.432 0.000 2.472 538 E HA 0.235 4.584 4.350 -0.002 0.000 0.196 538 E C 0.474 176.958 176.600 -0.194 0.000 1.033 538 E CA 0.171 56.387 56.400 -0.307 0.000 0.886 538 E CB 0.699 30.183 29.700 -0.360 0.000 0.944 538 E HN 0.604 nan 8.360 nan 0.000 0.492 539 I N -3.052 117.417 120.570 -0.168 0.000 2.841 539 I HA 0.404 4.573 4.170 -0.002 0.000 0.298 539 I C -2.936 173.146 176.117 -0.057 0.000 1.304 539 I CA -3.058 58.155 61.300 -0.145 0.000 1.019 539 I CB 2.217 40.074 38.000 -0.240 0.000 1.282 539 I HN -0.319 nan 8.210 nan 0.000 0.432 540 P HA 0.008 nan 4.420 nan 0.000 0.262 540 P C -1.216 176.155 177.300 0.119 0.000 1.182 540 P CA 0.328 63.459 63.100 0.052 0.000 0.761 540 P CB 0.567 32.232 31.700 -0.057 0.000 0.795 541 Q N 1.803 121.595 119.800 -0.014 0.000 2.245 541 Q HA 0.204 4.543 4.340 -0.002 0.000 0.256 541 Q C 0.517 176.284 176.000 -0.389 0.000 0.942 541 Q CA -0.585 55.097 55.803 -0.202 0.000 0.896 541 Q CB 1.691 30.365 28.738 -0.106 0.000 1.272 541 Q HN 0.528 nan 8.270 nan 0.000 0.442 542 Q N 0.922 120.287 119.800 -0.725 0.000 2.340 542 Q HA 0.301 4.640 4.340 -0.002 0.000 0.249 542 Q C -0.221 175.684 176.000 -0.158 0.000 0.957 542 Q CA -0.119 55.331 55.803 -0.588 0.000 0.882 542 Q CB 0.681 29.048 28.738 -0.619 0.000 1.235 542 Q HN 0.628 nan 8.270 nan 0.000 0.439 543 L N 1.303 122.527 121.223 0.002 0.000 2.808 543 L HA 0.251 4.590 4.340 -0.002 0.000 0.246 543 L C -0.433 176.483 176.870 0.077 0.000 1.153 543 L CA -0.228 54.635 54.840 0.039 0.000 0.956 543 L CB -0.403 41.700 42.059 0.073 0.000 1.270 543 L HN 0.775 nan 8.230 nan 0.000 0.528 544 N N -1.848 116.907 118.700 0.092 0.000 2.902 544 N HA 0.327 5.066 4.740 -0.002 0.000 0.268 544 N C 0.295 175.868 175.510 0.105 0.000 1.450 544 N CA -0.348 52.785 53.050 0.139 0.000 0.819 544 N CB 0.803 39.444 38.487 0.256 0.000 1.540 544 N HN -0.157 nan 8.380 nan 0.000 0.545 545 G N -1.499 107.377 108.800 0.126 0.000 3.448 545 G HA2 0.196 4.155 3.960 -0.002 0.000 0.261 545 G HA3 0.196 4.155 3.960 -0.002 0.000 0.261 545 G C -0.135 174.795 174.900 0.051 0.000 1.173 545 G CA -0.244 44.886 45.100 0.050 0.000 0.835 545 G HN 0.455 nan 8.290 nan 0.000 0.534 546 S N -0.129 115.683 115.700 0.186 0.000 2.549 546 S HA 0.079 4.548 4.470 -0.002 0.000 0.225 546 S C 0.954 175.704 174.600 0.249 0.000 1.039 546 S CA -0.163 58.208 58.200 0.285 0.000 0.942 546 S CB 0.439 63.908 63.200 0.449 0.000 0.881 546 S HN 0.264 nan 8.310 nan 0.000 0.503 547 D N 1.600 122.132 120.400 0.220 0.000 2.342 547 D HA 0.110 4.749 4.640 -0.002 0.000 0.221 547 D C 1.670 178.167 176.300 0.328 0.000 1.101 547 D CA 0.215 54.377 54.000 0.270 0.000 0.837 547 D CB 0.101 41.113 40.800 0.353 0.000 0.938 547 D HN 0.413 nan 8.370 nan 0.000 0.508 548 S N -0.191 115.646 115.700 0.229 0.000 2.419 548 S HA -0.122 4.347 4.470 -0.002 0.000 0.235 548 S C 2.131 176.850 174.600 0.198 0.000 1.019 548 S CA 1.264 59.574 58.200 0.182 0.000 0.982 548 S CB -0.567 62.654 63.200 0.037 0.000 0.789 548 S HN 0.245 nan 8.310 nan 0.000 0.490 549 G N 1.459 110.390 108.800 0.219 0.000 2.402 549 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.216 549 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.216 549 G C 1.498 176.311 174.900 -0.145 0.000 1.162 549 G CA 0.962 46.037 45.100 -0.042 0.000 0.777 549 G HN 0.394 nan 8.290 nan 0.000 0.539 550 M N -0.101 119.458 119.600 -0.067 0.000 2.132 550 M HA 0.164 4.643 4.480 -0.002 0.000 0.263 550 M C 2.337 178.446 176.300 -0.319 0.000 1.065 550 M CA 0.767 55.938 55.300 -0.216 0.000 1.122 550 M CB -1.199 31.301 32.600 -0.168 0.000 1.365 550 M HN 0.223 nan 8.290 nan 0.000 0.411 551 F N 0.769 120.567 119.950 -0.252 0.000 2.102 551 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 551 F C 2.620 178.077 175.800 -0.572 0.000 1.105 551 F CA 1.598 59.325 58.000 -0.455 0.000 1.239 551 F CB -1.318 37.433 39.000 -0.414 0.000 0.991 551 F HN 0.160 nan 8.300 nan 0.000 0.474 552 T N -0.889 113.615 114.554 -0.084 0.000 2.665 552 T HA -0.263 4.085 4.350 -0.002 0.000 0.268 552 T C 2.188 176.861 174.700 -0.045 0.000 1.035 552 T CA 1.733 63.841 62.100 0.013 0.000 1.151 552 T CB -0.878 67.994 68.868 0.008 0.000 0.862 552 T HN 0.345 nan 8.240 nan 0.000 0.438 553 C N 1.231 120.411 119.300 -0.201 0.000 2.446 553 C HA 0.008 4.467 4.460 -0.002 0.000 0.277 553 C C 2.680 177.563 174.990 -0.178 0.000 1.275 553 C CA 0.392 59.269 59.018 -0.234 0.000 1.727 553 C CB -0.598 26.793 27.740 -0.583 0.000 2.010 553 C HN 0.471 nan 8.230 nan 0.000 0.486 554 K N 0.078 120.263 120.400 -0.359 0.000 2.217 554 K HA -0.020 4.299 4.320 -0.002 0.000 0.202 554 K C 1.555 178.239 176.600 0.141 0.000 1.051 554 K CA 1.232 57.299 56.287 -0.366 0.000 0.952 554 K CB -0.639 31.171 32.500 -1.151 0.000 0.736 554 K HN 0.689 nan 8.250 nan 0.000 0.453 555 Y N 0.919 121.321 120.300 0.171 0.000 2.163 555 Y HA -0.213 4.336 4.550 -0.001 0.000 0.288 555 Y C 2.500 178.494 175.900 0.157 0.000 1.136 555 Y CA 0.631 58.851 58.100 0.199 0.000 1.147 555 Y CB -0.127 38.408 38.460 0.124 0.000 0.987 555 Y HN 0.067 nan 8.280 nan 0.000 0.509 556 A N -0.005 122.977 122.820 0.270 0.000 1.902 556 A HA -0.240 4.078 4.320 -0.002 0.000 0.217 556 A C 1.827 179.488 177.584 0.130 0.000 1.181 556 A CA 1.922 54.057 52.037 0.164 0.000 0.623 556 A CB -0.756 18.313 19.000 0.115 0.000 0.818 556 A HN 0.451 nan 8.150 nan 0.000 0.443 557 D N -1.105 119.387 120.400 0.154 0.000 2.087 557 D HA -0.206 4.433 4.640 -0.002 0.000 0.192 557 D C 1.720 178.024 176.300 0.007 0.000 0.993 557 D CA 1.746 55.777 54.000 0.052 0.000 0.828 557 D CB -0.401 40.417 40.800 0.031 0.000 0.968 557 D HN 0.483 nan 8.370 nan 0.000 0.448 558 Y N 0.671 120.982 120.300 0.019 0.000 2.145 558 Y HA -0.064 4.485 4.550 -0.002 0.000 0.286 558 Y C 2.585 178.489 175.900 0.008 0.000 1.145 558 Y CA 0.893 59.013 58.100 0.034 0.000 1.148 558 Y CB -0.518 38.029 38.460 0.145 0.000 0.981 558 Y HN 0.063 nan 8.280 nan 0.000 0.507 559 I N -0.433 120.258 120.570 0.203 0.000 2.361 559 I HA -0.297 3.872 4.170 -0.002 0.000 0.251 559 I C 2.289 178.429 176.117 0.039 0.000 1.133 559 I CA 1.731 63.098 61.300 0.111 0.000 1.413 559 I CB -0.567 37.498 38.000 0.108 0.000 1.073 559 I HN 0.236 nan 8.210 nan 0.000 0.424 560 S N 0.366 116.059 115.700 -0.010 0.000 2.522 560 S HA -0.024 4.445 4.470 -0.002 0.000 0.227 560 S C 1.790 176.283 174.600 -0.179 0.000 0.986 560 S CA 0.286 58.445 58.200 -0.069 0.000 0.929 560 S CB -0.221 62.921 63.200 -0.097 0.000 0.769 560 S HN 0.412 nan 8.310 nan 0.000 0.529 561 R N 0.801 121.151 120.500 -0.249 0.000 2.427 561 R HA 0.196 4.535 4.340 -0.002 0.000 0.262 561 R C -0.608 175.635 176.300 -0.095 0.000 0.943 561 R CA 0.093 55.919 56.100 -0.457 0.000 1.081 561 R CB 0.037 29.977 30.300 -0.599 0.000 1.166 561 R HN 0.158 nan 8.270 nan 0.000 0.534 562 D N 1.318 121.719 120.400 0.002 0.000 2.708 562 D HA -0.184 4.455 4.640 -0.002 0.000 0.236 562 D C -0.531 175.813 176.300 0.075 0.000 1.146 562 D CA 1.386 55.424 54.000 0.064 0.000 0.662 562 D CB -0.311 40.548 40.800 0.099 0.000 1.059 562 D HN 0.111 nan 8.370 nan 0.000 0.428 563 K N -0.047 120.403 120.400 0.084 0.000 2.350 563 K HA 0.557 4.876 4.320 -0.002 0.000 0.241 563 K C -2.348 174.359 176.600 0.177 0.000 0.994 563 K CA -1.407 54.958 56.287 0.130 0.000 0.839 563 K CB 2.002 34.581 32.500 0.131 0.000 1.244 563 K HN -0.055 nan 8.250 nan 0.000 0.443 564 P HA 0.287 nan 4.420 nan 0.000 0.288 564 P C -0.214 177.156 177.300 0.116 0.000 1.267 564 P CA -0.636 62.529 63.100 0.109 0.000 0.815 564 P CB 0.596 32.331 31.700 0.058 0.000 0.989 565 I N 3.414 123.969 120.570 -0.024 0.000 2.818 565 I HA -0.035 4.134 4.170 -0.002 0.000 0.285 565 I C 1.578 177.481 176.117 -0.357 0.000 1.160 565 I CA 0.921 62.044 61.300 -0.296 0.000 1.370 565 I CB -1.452 36.377 38.000 -0.285 0.000 1.440 565 I HN 0.458 nan 8.210 nan 0.000 0.555 566 T N 2.606 116.962 114.554 -0.331 0.000 3.085 566 T HA 0.218 4.567 4.350 -0.002 0.000 0.264 566 T C 0.332 174.985 174.700 -0.078 0.000 1.019 566 T CA -0.475 61.552 62.100 -0.122 0.000 0.910 566 T CB -0.372 68.551 68.868 0.092 0.000 1.059 566 T HN 0.276 nan 8.240 nan 0.000 0.542 567 F N 1.714 121.563 119.950 -0.168 0.000 2.294 567 F HA 0.877 5.403 4.527 -0.001 0.000 0.319 567 F C 0.274 176.057 175.800 -0.027 0.000 1.107 567 F CA -0.666 57.316 58.000 -0.029 0.000 1.094 567 F CB 0.261 39.314 39.000 0.088 0.000 1.508 567 F HN 0.155 nan 8.300 nan 0.000 0.506 568 T N -3.549 111.185 114.554 0.300 0.000 2.671 568 T HA 0.230 4.579 4.350 -0.002 0.000 0.300 568 T C 0.270 175.069 174.700 0.164 0.000 1.238 568 T CA -0.335 61.840 62.100 0.125 0.000 1.020 568 T CB 1.234 70.052 68.868 -0.083 0.000 1.503 568 T HN 0.763 nan 8.240 nan 0.000 0.497 569 Q N -0.261 119.605 119.800 0.109 0.000 2.291 569 Q HA -0.125 4.214 4.340 -0.002 0.000 0.206 569 Q C 1.544 177.587 176.000 0.071 0.000 0.976 569 Q CA 1.871 57.779 55.803 0.175 0.000 0.875 569 Q CB -0.701 28.149 28.738 0.187 0.000 0.927 569 Q HN 0.757 nan 8.270 nan 0.000 0.450 570 H N -0.156 118.941 119.070 0.046 0.000 2.545 570 H HA -0.008 4.547 4.556 -0.002 0.000 0.282 570 H C 0.671 175.920 175.328 -0.133 0.000 1.020 570 H CA 1.303 57.337 56.048 -0.023 0.000 1.243 570 H CB 0.180 29.936 29.762 -0.010 0.000 1.377 570 H HN 0.555 nan 8.280 nan 0.000 0.581 571 Q N -0.968 118.748 119.800 -0.138 0.000 2.194 571 Q HA 0.145 4.484 4.340 -0.002 0.000 0.214 571 Q C 1.511 177.087 176.000 -0.707 0.000 0.838 571 Q CA -0.325 55.169 55.803 -0.514 0.000 0.972 571 Q CB 0.677 28.925 28.738 -0.817 0.000 1.131 571 Q HN 0.130 nan 8.270 nan 0.000 0.498 572 M N 0.676 120.078 119.600 -0.330 0.000 2.117 572 M HA -0.035 4.444 4.480 -0.002 0.000 0.262 572 M C -0.856 175.348 176.300 -0.160 0.000 1.065 572 M CA 1.187 56.364 55.300 -0.205 0.000 1.114 572 M CB -1.707 30.827 32.600 -0.110 0.000 1.361 572 M HN 0.023 nan 8.290 nan 0.000 0.408 573 P HA -0.171 nan 4.420 nan 0.000 0.215 573 P C 1.943 179.178 177.300 -0.109 0.000 1.157 573 P CA 0.973 64.005 63.100 -0.113 0.000 0.874 573 P CB -0.168 31.478 31.700 -0.090 0.000 0.790 574 L N -1.505 119.611 121.223 -0.179 0.000 2.017 574 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 574 L C 2.112 178.946 176.870 -0.060 0.000 1.073 574 L CA 2.230 56.974 54.840 -0.160 0.000 0.745 574 L CB -1.502 40.401 42.059 -0.260 0.000 0.894 574 L HN -0.077 nan 8.230 nan 0.000 0.432 575 F N 0.823 120.690 119.950 -0.137 0.000 2.171 575 F HA -0.158 4.367 4.527 -0.002 0.000 0.300 575 F C 2.847 178.551 175.800 -0.158 0.000 1.090 575 F CA 1.050 58.942 58.000 -0.181 0.000 1.293 575 F CB -0.876 37.940 39.000 -0.308 0.000 1.013 575 F HN 0.149 nan 8.300 nan 0.000 0.486 576 R N 0.160 120.687 120.500 0.045 0.000 2.081 576 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 576 R C 2.194 178.499 176.300 0.009 0.000 1.131 576 R CA 1.423 57.516 56.100 -0.011 0.000 0.960 576 R CB -0.292 29.987 30.300 -0.035 0.000 0.856 576 R HN 0.231 nan 8.270 nan 0.000 0.436 577 K N 0.419 120.830 120.400 0.018 0.000 2.103 577 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 577 K C 2.060 178.714 176.600 0.090 0.000 1.052 577 K CA 0.990 57.300 56.287 0.039 0.000 0.945 577 K CB 0.017 32.528 32.500 0.017 0.000 0.722 577 K HN 0.025 nan 8.250 nan 0.000 0.443 578 K N 1.056 121.513 120.400 0.095 0.000 2.057 578 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 578 K C 2.153 178.871 176.600 0.197 0.000 1.049 578 K CA 1.225 57.598 56.287 0.142 0.000 0.931 578 K CB -0.006 32.578 32.500 0.139 0.000 0.714 578 K HN 0.050 nan 8.250 nan 0.000 0.440 579 M N 0.511 120.179 119.600 0.113 0.000 2.117 579 M HA -0.158 4.321 4.480 -0.002 0.000 0.262 579 M C 2.044 178.417 176.300 0.121 0.000 1.065 579 M CA 1.535 56.894 55.300 0.098 0.000 1.114 579 M CB -0.040 32.512 32.600 -0.079 0.000 1.361 579 M HN 0.191 nan 8.290 nan 0.000 0.408 580 V N -0.597 119.370 119.914 0.088 0.000 2.343 580 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 580 V C 1.780 177.944 176.094 0.116 0.000 1.051 580 V CA 2.229 64.564 62.300 0.059 0.000 1.036 580 V CB -0.809 31.031 31.823 0.029 0.000 0.654 580 V HN 0.815 nan 8.190 nan 0.000 0.451 581 W N 1.236 122.565 121.300 0.049 0.000 2.355 581 W HA -0.153 4.506 4.660 -0.003 0.000 0.309 581 W C 2.424 179.031 176.519 0.147 0.000 1.206 581 W CA 2.327 59.729 57.345 0.094 0.000 1.284 581 W CB -0.197 29.271 29.460 0.014 0.000 1.145 581 W HN 0.345 nan 8.180 nan 0.000 0.502 582 E N -0.035 120.381 120.200 0.360 0.000 2.118 582 E HA -0.267 4.082 4.350 -0.002 0.000 0.195 582 E C 2.117 178.783 176.600 0.111 0.000 0.992 582 E CA 1.829 58.383 56.400 0.257 0.000 0.804 582 E CB -0.498 29.409 29.700 0.344 0.000 0.741 582 E HN 0.398 nan 8.360 nan 0.000 0.458 583 I N 0.748 121.371 120.570 0.088 0.000 2.286 583 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 583 I C 2.295 178.314 176.117 -0.164 0.000 1.104 583 I CA 0.786 62.080 61.300 -0.011 0.000 1.397 583 I CB -0.080 37.819 38.000 -0.167 0.000 1.072 583 I HN 0.113 nan 8.210 nan 0.000 0.417 584 L N -0.193 120.908 121.223 -0.203 0.000 2.046 584 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 584 L C 2.294 178.901 176.870 -0.438 0.000 1.077 584 L CA 1.345 56.001 54.840 -0.306 0.000 0.747 584 L CB -0.663 41.225 42.059 -0.285 0.000 0.896 584 L HN 0.389 nan 8.230 nan 0.000 0.432 585 H N -0.112 118.650 119.070 -0.513 0.000 2.539 585 H HA 0.068 4.622 4.556 -0.002 0.000 0.269 585 H C 0.304 175.490 175.328 -0.235 0.000 0.980 585 H CA 0.069 55.813 56.048 -0.506 0.000 1.152 585 H CB 0.428 29.557 29.762 -1.054 0.000 1.407 585 H HN 0.398 nan 8.280 nan 0.000 0.564 586 Q N 0.643 120.441 119.800 -0.004 0.000 2.468 586 Q HA -0.233 4.106 4.340 -0.002 0.000 0.289 586 Q C -0.074 175.979 176.000 0.088 0.000 1.299 586 Q CA 0.587 56.468 55.803 0.130 0.000 0.838 586 Q CB -1.554 27.226 28.738 0.070 0.000 1.195 586 Q HN 0.589 nan 8.270 nan 0.000 0.456 587 Q N 0.098 119.949 119.800 0.085 0.000 2.377 587 Q HA 0.686 5.025 4.340 -0.002 0.000 0.279 587 Q C -1.657 174.447 176.000 0.174 0.000 1.049 587 Q CA -0.734 55.138 55.803 0.114 0.000 0.825 587 Q CB 1.619 30.437 28.738 0.134 0.000 1.401 587 Q HN 0.310 nan 8.270 nan 0.000 0.404 588 L N 3.464 124.765 121.223 0.130 0.000 2.334 588 L HA 0.575 4.914 4.340 -0.002 0.000 0.273 588 L C -0.351 176.599 176.870 0.133 0.000 1.013 588 L CA -0.774 54.139 54.840 0.122 0.000 0.816 588 L CB 1.481 43.532 42.059 -0.013 0.000 1.278 588 L HN 0.578 nan 8.230 nan 0.000 0.431 589 L N 0.000 121.298 121.223 0.126 0.000 2.949 589 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 589 L CA 0.000 54.875 54.840 0.059 0.000 0.813 589 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 589 L HN 0.000 nan 8.230 nan 0.000 0.502