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 2io3_1_A 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 0.000 176.815 176.870 -0.092 0.000 1.165 366 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 366 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 367 E N 2.473 122.604 120.200 -0.116 0.000 2.404 367 E HA 0.418 4.768 4.350 0.001 0.000 0.261 367 E C -0.843 175.672 176.600 -0.142 0.000 1.074 367 E CA -0.151 56.167 56.400 -0.136 0.000 0.917 367 E CB 0.809 30.401 29.700 -0.180 0.000 0.965 367 E HN 0.485 nan 8.360 nan 0.000 0.433 368 L N -0.846 120.298 121.223 -0.130 0.000 2.977 368 L HA 0.180 4.520 4.340 0.001 0.000 0.338 368 L C -0.506 176.314 176.870 -0.083 0.000 1.291 368 L CA -0.912 53.866 54.840 -0.104 0.000 0.747 368 L CB 0.301 42.318 42.059 -0.070 0.000 1.160 368 L HN 0.311 nan 8.230 nan 0.000 0.567 369 T N 1.087 115.576 114.554 -0.109 0.000 2.640 369 T HA -0.063 4.287 4.350 0.001 0.000 0.252 369 T C 1.536 176.229 174.700 -0.013 0.000 1.038 369 T CA 1.164 63.227 62.100 -0.061 0.000 1.307 369 T CB 0.237 69.066 68.868 -0.065 0.000 1.014 369 T HN 0.733 nan 8.240 nan 0.000 0.523 370 E N 2.354 122.551 120.200 -0.006 0.000 2.253 370 E HA -0.313 4.037 4.350 0.001 0.000 0.202 370 E C 0.805 177.427 176.600 0.036 0.000 1.014 370 E CA 1.837 58.245 56.400 0.013 0.000 0.823 370 E CB 0.022 29.727 29.700 0.008 0.000 0.736 370 E HN 0.571 nan 8.360 nan 0.000 0.478 371 D N 0.228 120.655 120.400 0.044 0.000 2.162 371 D HA -0.006 4.635 4.640 0.001 0.000 0.205 371 D C 1.947 178.319 176.300 0.119 0.000 0.964 371 D CA 0.952 54.995 54.000 0.070 0.000 0.847 371 D CB -0.233 40.606 40.800 0.065 0.000 0.988 371 D HN 0.302 nan 8.370 nan 0.000 0.480 372 M N 0.579 120.261 119.600 0.137 0.000 2.446 372 M HA -0.094 4.386 4.480 0.001 0.000 0.263 372 M C 1.749 178.202 176.300 0.255 0.000 1.066 372 M CA 1.004 56.468 55.300 0.273 0.000 1.087 372 M CB 0.035 32.737 32.600 0.171 0.000 1.406 372 M HN 0.005 nan 8.290 nan 0.000 0.459 373 E N 0.315 120.597 120.200 0.137 0.000 2.072 373 E HA -0.115 4.235 4.350 0.001 0.000 0.190 373 E C 1.100 177.768 176.600 0.113 0.000 0.982 373 E CA 0.811 57.279 56.400 0.113 0.000 0.803 373 E CB 0.097 29.832 29.700 0.059 0.000 0.755 373 E HN 0.434 nan 8.360 nan 0.000 0.453 374 K N 0.897 121.356 120.400 0.098 0.000 2.630 374 K HA -0.006 4.314 4.320 0.001 0.000 0.204 374 K C 0.650 177.305 176.600 0.093 0.000 1.024 374 K CA 0.312 56.649 56.287 0.082 0.000 1.157 374 K CB 0.166 32.705 32.500 0.065 0.000 0.899 374 K HN 0.170 nan 8.250 nan 0.000 0.501 375 E N -0.289 119.987 120.200 0.127 0.000 2.514 375 E HA 0.120 4.470 4.350 0.001 0.000 0.215 375 E C 1.306 177.962 176.600 0.092 0.000 0.946 375 E CA -0.010 56.457 56.400 0.111 0.000 1.038 375 E CB 0.502 30.309 29.700 0.178 0.000 1.069 375 E HN 0.199 nan 8.360 nan 0.000 0.503 376 I N 0.362 121.005 120.570 0.122 0.000 2.522 376 I HA -0.123 4.048 4.170 0.001 0.000 0.240 376 I C 1.857 178.015 176.117 0.069 0.000 1.078 376 I CA 0.515 61.879 61.300 0.107 0.000 1.422 376 I CB 0.260 38.344 38.000 0.139 0.000 1.188 376 I HN -0.077 nan 8.210 nan 0.000 0.442 377 S N 1.355 117.094 115.700 0.067 0.000 2.488 377 S HA -0.174 4.296 4.470 0.001 0.000 0.246 377 S C 1.427 176.062 174.600 0.060 0.000 0.992 377 S CA 1.218 59.449 58.200 0.053 0.000 0.963 377 S CB -0.459 62.770 63.200 0.048 0.000 0.754 377 S HN 0.401 nan 8.310 nan 0.000 0.519 378 N N 1.263 119.998 118.700 0.059 0.000 2.333 378 N HA 0.183 4.923 4.740 0.001 0.000 0.178 378 N C 1.458 176.989 175.510 0.035 0.000 1.018 378 N CA 0.948 54.031 53.050 0.056 0.000 0.882 378 N CB -0.253 38.260 38.487 0.043 0.000 0.984 378 N HN 0.410 nan 8.380 nan 0.000 0.434 379 A N -0.383 122.452 122.820 0.024 0.000 2.267 379 A HA 0.266 4.587 4.320 0.001 0.000 0.213 379 A C 0.920 178.513 177.584 0.015 0.000 1.192 379 A CA 0.173 52.214 52.037 0.006 0.000 0.851 379 A CB 0.067 19.061 19.000 -0.010 0.000 0.881 379 A HN 0.155 nan 8.150 nan 0.000 0.494 380 L N -0.052 121.186 121.223 0.025 0.000 3.062 380 L HA 0.327 4.667 4.340 0.001 0.000 0.255 380 L C 0.905 177.793 176.870 0.030 0.000 1.274 380 L CA -0.134 54.714 54.840 0.013 0.000 1.047 380 L CB 0.069 42.129 42.059 0.001 0.000 1.402 380 L HN 0.352 nan 8.230 nan 0.000 0.550 381 G N -1.314 107.519 108.800 0.056 0.000 2.938 381 G HA2 0.312 4.272 3.960 0.001 0.000 0.258 381 G HA3 0.312 4.272 3.960 0.001 0.000 0.258 381 G C -0.699 174.288 174.900 0.145 0.000 1.356 381 G CA -0.415 44.754 45.100 0.115 0.000 1.052 381 G HN 0.324 nan 8.290 nan 0.000 0.550 382 H N -0.790 118.284 119.070 0.007 0.000 2.652 382 H HA 0.601 5.157 4.556 0.001 0.000 0.349 382 H C 0.449 175.781 175.328 0.006 0.000 1.099 382 H CA -0.227 55.826 56.048 0.008 0.000 1.417 382 H CB 0.684 30.453 29.762 0.010 0.000 1.457 382 H HN 1.463 nan 8.280 nan 0.000 0.568 383 G N 2.684 111.443 108.800 -0.068 0.000 2.298 383 G HA2 -0.059 3.902 3.960 0.001 0.000 0.309 383 G HA3 -0.059 3.902 3.960 0.001 0.000 0.309 383 G C -2.797 172.075 174.900 -0.048 0.000 1.279 383 G CA -0.793 44.228 45.100 -0.131 0.000 1.042 383 G HN 0.710 nan 8.290 nan 0.000 0.480 384 P HA 0.208 nan 4.420 nan 0.000 0.264 384 P C 0.245 177.538 177.300 -0.011 0.000 1.173 384 P CA 0.506 63.590 63.100 -0.026 0.000 0.761 384 P CB 0.607 32.287 31.700 -0.034 0.000 0.794 385 Q N 1.116 120.916 119.800 0.000 0.000 2.378 385 Q HA 0.018 4.359 4.340 0.001 0.000 0.216 385 Q C 0.443 176.448 176.000 0.008 0.000 0.892 385 Q CA 1.104 56.914 55.803 0.012 0.000 0.931 385 Q CB 0.197 28.948 28.738 0.022 0.000 1.086 385 Q HN 0.353 nan 8.270 nan 0.000 0.528 386 D N 0.182 120.582 120.400 -0.000 0.000 2.462 386 D HA 0.011 4.652 4.640 0.001 0.000 0.221 386 D C -0.675 175.616 176.300 -0.015 0.000 1.173 386 D CA 0.009 54.007 54.000 -0.003 0.000 0.831 386 D CB 0.319 41.119 40.800 -0.001 0.000 1.001 386 D HN 0.335 nan 8.370 nan 0.000 0.499 387 E N 1.619 121.807 120.200 -0.020 0.000 2.104 387 E HA 0.084 4.434 4.350 0.001 0.000 0.278 387 E C -0.045 176.533 176.600 -0.036 0.000 1.127 387 E CA -0.614 55.768 56.400 -0.030 0.000 0.897 387 E CB 0.285 29.964 29.700 -0.036 0.000 1.043 387 E HN -0.081 nan 8.360 nan 0.000 0.410 388 I N 4.548 125.093 120.570 -0.042 0.000 2.872 388 I HA -0.125 4.046 4.170 0.001 0.000 0.291 388 I C 0.745 176.825 176.117 -0.062 0.000 1.216 388 I CA 0.842 62.109 61.300 -0.055 0.000 1.424 388 I CB 0.390 38.356 38.000 -0.057 0.000 1.351 388 I HN 0.700 nan 8.210 nan 0.000 0.592 389 L N 3.595 124.773 121.223 -0.074 0.000 3.631 389 L HA 0.352 4.692 4.340 0.001 0.000 0.346 389 L C 0.017 176.833 176.870 -0.090 0.000 1.329 389 L CA 0.033 54.824 54.840 -0.081 0.000 1.018 389 L CB 0.204 42.221 42.059 -0.071 0.000 1.412 389 L HN 0.683 nan 8.230 nan 0.000 0.618 390 S N -0.897 114.747 115.700 -0.093 0.000 2.688 390 S HA 0.627 5.098 4.470 0.001 0.000 0.269 390 S C -1.786 172.742 174.600 -0.121 0.000 1.060 390 S CA -0.181 57.974 58.200 -0.075 0.000 0.844 390 S CB 1.817 65.002 63.200 -0.025 0.000 1.095 390 S HN 0.043 nan 8.310 nan 0.000 0.466 391 S N 0.438 116.094 115.700 -0.073 0.000 2.558 391 S HA 0.840 5.311 4.470 0.001 0.000 0.277 391 S C -1.393 173.212 174.600 0.008 0.000 1.143 391 S CA 0.442 58.584 58.200 -0.097 0.000 0.865 391 S CB 0.895 64.052 63.200 -0.071 0.000 1.102 391 S HN 2.255 nan 8.310 nan 0.000 0.454 392 A N 1.586 124.408 122.820 0.003 0.000 2.519 392 A HA 0.521 4.841 4.320 0.001 0.000 0.298 392 A C -0.560 177.065 177.584 0.070 0.000 0.963 392 A CA -0.218 51.764 52.037 -0.091 0.000 0.624 392 A CB -0.843 18.072 19.000 -0.141 0.000 1.356 392 A HN 1.880 nan 8.150 nan 0.000 0.441 393 F N 0.285 120.345 119.950 0.183 0.000 3.014 393 F HA -0.259 4.268 4.527 0.001 0.000 0.254 393 F C 1.083 176.950 175.800 0.112 0.000 0.977 393 F CA 1.466 59.549 58.000 0.138 0.000 0.848 393 F CB -1.872 37.224 39.000 0.159 0.000 0.784 393 F HN 0.767 nan 8.300 nan 0.000 0.740 394 K N -1.645 118.853 120.400 0.162 0.000 3.161 394 K HA -0.150 4.171 4.320 0.001 0.000 0.270 394 K C -0.590 176.068 176.600 0.097 0.000 1.115 394 K CA 0.686 57.034 56.287 0.103 0.000 0.789 394 K CB -1.597 30.964 32.500 0.101 0.000 1.256 394 K HN 0.514 nan 8.250 nan 0.000 0.492 395 L N 0.722 121.982 121.223 0.063 0.000 2.422 395 L HA 0.502 4.842 4.340 0.001 0.000 0.264 395 L C -0.062 176.701 176.870 -0.178 0.000 0.984 395 L CA -1.014 53.807 54.840 -0.031 0.000 0.819 395 L CB 1.914 43.965 42.059 -0.013 0.000 1.330 395 L HN 0.026 nan 8.230 nan 0.000 0.410 396 R N 3.860 124.266 120.500 -0.157 0.000 2.352 396 R HA 0.444 4.784 4.340 0.001 0.000 0.304 396 R C -1.067 175.128 176.300 -0.175 0.000 1.104 396 R CA -0.766 55.232 56.100 -0.171 0.000 0.991 396 R CB 1.301 31.547 30.300 -0.089 0.000 1.140 396 R HN 0.394 nan 8.270 nan 0.000 0.540 397 I N 3.879 124.289 120.570 -0.266 0.000 2.483 397 I HA -0.011 4.160 4.170 0.001 0.000 0.291 397 I C 1.460 177.520 176.117 -0.096 0.000 1.112 397 I CA 0.414 61.607 61.300 -0.179 0.000 1.350 397 I CB 0.104 37.977 38.000 -0.212 0.000 1.419 397 I HN 0.546 nan 8.210 nan 0.000 0.523 398 T N 3.544 118.067 114.554 -0.052 0.000 2.862 398 T HA 0.284 4.635 4.350 0.001 0.000 0.276 398 T C 1.085 175.776 174.700 -0.014 0.000 0.974 398 T CA -0.694 61.387 62.100 -0.033 0.000 0.966 398 T CB 1.333 70.191 68.868 -0.018 0.000 1.072 398 T HN 0.512 nan 8.240 nan 0.000 0.538 399 R N -0.068 120.425 120.500 -0.012 0.000 2.377 399 R HA 0.156 4.496 4.340 0.001 0.000 0.207 399 R C 1.728 178.038 176.300 0.017 0.000 1.075 399 R CA 1.456 57.555 56.100 -0.001 0.000 1.035 399 R CB -1.050 29.245 30.300 -0.007 0.000 0.857 399 R HN 0.837 nan 8.270 nan 0.000 0.475 400 G N -0.856 107.957 108.800 0.023 0.000 2.599 400 G HA2 -0.094 3.867 3.960 0.001 0.000 0.210 400 G HA3 -0.094 3.867 3.960 0.001 0.000 0.210 400 G C 0.731 175.667 174.900 0.059 0.000 1.177 400 G CA 0.312 45.438 45.100 0.043 0.000 0.835 400 G HN 0.297 nan 8.290 nan 0.000 0.575 401 D N 0.729 121.159 120.400 0.050 0.000 2.088 401 D HA -0.161 4.479 4.640 0.001 0.000 0.191 401 D C 2.281 178.621 176.300 0.067 0.000 0.992 401 D CA 0.906 54.945 54.000 0.064 0.000 0.831 401 D CB -0.492 40.332 40.800 0.040 0.000 0.973 401 D HN 0.237 nan 8.370 nan 0.000 0.447 402 I N 0.636 121.232 120.570 0.043 0.000 2.290 402 I HA -0.370 3.800 4.170 0.001 0.000 0.253 402 I C 1.655 177.798 176.117 0.045 0.000 1.112 402 I CA 1.529 62.857 61.300 0.046 0.000 1.377 402 I CB -0.022 37.995 38.000 0.027 0.000 1.060 402 I HN 0.070 nan 8.210 nan 0.000 0.428 403 Q N -0.109 119.715 119.800 0.040 0.000 2.437 403 Q HA -0.165 4.176 4.340 0.001 0.000 0.210 403 Q C 1.989 178.011 176.000 0.036 0.000 0.972 403 Q CA 1.789 57.599 55.803 0.013 0.000 0.903 403 Q CB -0.384 28.365 28.738 0.019 0.000 0.967 403 Q HN 0.739 nan 8.270 nan 0.000 0.486 404 T N -2.209 112.415 114.554 0.118 0.000 3.072 404 T HA 0.010 4.360 4.350 0.001 0.000 0.266 404 T C 1.632 176.434 174.700 0.169 0.000 1.127 404 T CA 0.318 62.543 62.100 0.208 0.000 1.107 404 T CB -0.126 68.872 68.868 0.216 0.000 0.910 404 T HN 0.174 nan 8.240 nan 0.000 0.513 405 L N -0.129 121.143 121.223 0.082 0.000 2.591 405 L HA 0.253 4.593 4.340 0.001 0.000 0.228 405 L C 1.380 178.265 176.870 0.024 0.000 1.133 405 L CA -0.021 54.851 54.840 0.054 0.000 0.880 405 L CB -0.198 41.886 42.059 0.041 0.000 1.033 405 L HN 0.183 nan 8.230 nan 0.000 0.450 406 K N 0.318 120.698 120.400 -0.032 0.000 2.143 406 K HA 0.057 4.377 4.320 0.001 0.000 0.239 406 K C 0.265 176.875 176.600 0.017 0.000 1.048 406 K CA -0.544 55.676 56.287 -0.112 0.000 0.867 406 K CB 0.252 32.474 32.500 -0.463 0.000 1.088 406 K HN 0.013 nan 8.250 nan 0.000 0.510 407 N N 0.712 119.417 118.700 0.008 0.000 2.492 407 N HA -0.040 4.700 4.740 0.001 0.000 0.262 407 N C 0.008 175.642 175.510 0.208 0.000 1.202 407 N CA 0.770 53.780 53.050 -0.068 0.000 0.926 407 N CB 0.157 38.533 38.487 -0.184 0.000 1.078 407 N HN 0.596 nan 8.380 nan 0.000 0.454 408 Y N -1.839 118.600 120.300 0.231 0.000 4.885 408 Y HA -0.355 4.195 4.550 0.000 0.000 0.251 408 Y C 0.595 176.669 175.900 0.289 0.000 0.969 408 Y CA 0.813 59.053 58.100 0.234 0.000 1.930 408 Y CB -1.475 37.087 38.460 0.171 0.000 1.403 408 Y HN 0.648 nan 8.280 nan 0.000 0.507 409 H N -0.362 118.889 119.070 0.301 0.000 2.652 409 H HA -0.014 4.542 4.556 0.001 0.000 0.349 409 H C -0.159 175.409 175.328 0.400 0.000 1.099 409 H CA -0.337 55.885 56.048 0.291 0.000 1.417 409 H CB 0.470 30.347 29.762 0.192 0.000 1.457 409 H HN 0.061 nan 8.280 nan 0.000 0.568 410 W N 4.274 125.679 121.300 0.175 0.000 2.345 410 W HA 0.162 4.822 4.660 0.001 0.000 0.308 410 W C -0.105 176.545 176.519 0.219 0.000 1.273 410 W CA -0.474 56.981 57.345 0.184 0.000 1.243 410 W CB -0.038 29.505 29.460 0.139 0.000 1.260 410 W HN 0.333 nan 8.180 nan 0.000 0.509 411 L N 5.667 127.101 121.223 0.353 0.000 2.439 411 L HA 0.160 4.501 4.340 0.001 0.000 0.269 411 L C 1.142 178.237 176.870 0.374 0.000 1.179 411 L CA -0.562 54.438 54.840 0.266 0.000 0.828 411 L CB 0.031 42.136 42.059 0.077 0.000 1.106 411 L HN 0.469 nan 8.230 nan 0.000 0.467 412 N N 1.533 120.396 118.700 0.272 0.000 2.547 412 N HA 0.067 4.807 4.740 0.001 0.000 0.301 412 N C -0.005 175.670 175.510 0.276 0.000 1.328 412 N CA -0.419 52.812 53.050 0.301 0.000 0.932 412 N CB 0.402 39.015 38.487 0.209 0.000 1.104 412 N HN 0.666 nan 8.380 nan 0.000 0.548 413 D N -1.769 118.760 120.400 0.215 0.000 2.369 413 D HA 0.058 4.698 4.640 0.001 0.000 0.211 413 D C 0.595 176.928 176.300 0.055 0.000 1.077 413 D CA 0.309 54.371 54.000 0.104 0.000 0.842 413 D CB 0.242 41.040 40.800 -0.004 0.000 0.947 413 D HN 0.378 nan 8.370 nan 0.000 0.509 414 E N 0.809 121.063 120.200 0.089 0.000 2.094 414 E HA 0.013 4.363 4.350 0.001 0.000 0.193 414 E C 2.335 178.989 176.600 0.089 0.000 0.950 414 E CA 0.209 56.656 56.400 0.080 0.000 0.842 414 E CB -0.433 29.298 29.700 0.052 0.000 0.816 414 E HN 0.038 nan 8.360 nan 0.000 0.465 415 V N 1.674 121.636 119.914 0.080 0.000 2.363 415 V HA -0.281 3.840 4.120 0.001 0.000 0.254 415 V C 2.268 178.400 176.094 0.064 0.000 1.074 415 V CA 1.693 64.050 62.300 0.096 0.000 1.069 415 V CB -0.333 31.526 31.823 0.060 0.000 0.659 415 V HN 0.136 nan 8.190 nan 0.000 0.455 416 I N -0.604 119.931 120.570 -0.058 0.000 2.480 416 I HA -0.063 4.108 4.170 0.001 0.000 0.251 416 I C 2.050 178.121 176.117 -0.076 0.000 1.124 416 I CA 1.091 62.277 61.300 -0.189 0.000 1.444 416 I CB -0.533 37.143 38.000 -0.541 0.000 1.098 416 I HN 0.232 nan 8.210 nan 0.000 0.428 417 N N -0.366 118.326 118.700 -0.014 0.000 2.550 417 N HA -0.126 4.614 4.740 0.001 0.000 0.186 417 N C 1.502 177.094 175.510 0.135 0.000 1.110 417 N CA 0.714 53.784 53.050 0.034 0.000 0.912 417 N CB 0.154 38.681 38.487 0.066 0.000 0.968 417 N HN 0.204 nan 8.380 nan 0.000 0.448 418 F N 0.018 119.957 119.950 -0.019 0.000 2.289 418 F HA 0.058 4.585 4.527 0.000 0.000 0.280 418 F C 1.999 177.787 175.800 -0.021 0.000 1.045 418 F CA 0.209 58.217 58.000 0.012 0.000 1.236 418 F CB -1.120 37.939 39.000 0.098 0.000 1.116 418 F HN -0.071 nan 8.300 nan 0.000 0.550 419 Y N -0.240 120.039 120.300 -0.036 0.000 2.556 419 Y HA -0.253 4.297 4.550 0.000 0.000 0.290 419 Y C 2.011 177.788 175.900 -0.206 0.000 1.149 419 Y CA 1.317 59.324 58.100 -0.155 0.000 1.329 419 Y CB -0.113 38.285 38.460 -0.103 0.000 0.975 419 Y HN 0.147 nan 8.280 nan 0.000 0.561 420 M N -0.299 119.289 119.600 -0.021 0.000 2.541 420 M HA -0.028 4.452 4.480 0.001 0.000 0.252 420 M C 1.218 177.350 176.300 -0.281 0.000 1.125 420 M CA 1.068 56.306 55.300 -0.104 0.000 1.091 420 M CB -0.151 32.389 32.600 -0.100 0.000 1.420 420 M HN 0.169 nan 8.290 nan 0.000 0.486 421 N N -0.926 117.491 118.700 -0.471 0.000 2.368 421 N HA 0.155 4.895 4.740 0.001 0.000 0.178 421 N C 1.284 176.319 175.510 -0.791 0.000 1.076 421 N CA 0.442 52.974 53.050 -0.862 0.000 0.889 421 N CB 0.398 37.905 38.487 -1.634 0.000 1.040 421 N HN 0.348 nan 8.380 nan 0.000 0.463 422 L N 0.952 121.818 121.223 -0.595 0.000 2.376 422 L HA -0.004 4.336 4.340 0.001 0.000 0.219 422 L C 2.169 178.844 176.870 -0.324 0.000 1.133 422 L CA 0.518 55.130 54.840 -0.380 0.000 0.816 422 L CB -0.235 41.535 42.059 -0.482 0.000 0.933 422 L HN 0.148 nan 8.230 nan 0.000 0.449 423 L N -0.580 120.431 121.223 -0.354 0.000 2.072 423 L HA -0.146 4.194 4.340 0.001 0.000 0.205 423 L C 2.588 179.362 176.870 -0.160 0.000 1.079 423 L CA 0.920 55.612 54.840 -0.246 0.000 0.752 423 L CB -0.432 41.511 42.059 -0.193 0.000 0.906 423 L HN 0.129 nan 8.230 nan 0.000 0.436 424 V N -0.669 119.138 119.914 -0.180 0.000 2.332 424 V HA -0.271 3.849 4.120 0.001 0.000 0.248 424 V C 2.332 178.407 176.094 -0.032 0.000 1.055 424 V CA 1.785 64.022 62.300 -0.105 0.000 1.038 424 V CB -0.658 31.086 31.823 -0.132 0.000 0.651 424 V HN 0.348 nan 8.190 nan 0.000 0.450 425 E N 0.140 120.328 120.200 -0.019 0.000 2.077 425 E HA -0.162 4.189 4.350 0.001 0.000 0.193 425 E C 2.444 179.064 176.600 0.032 0.000 0.989 425 E CA 1.083 57.510 56.400 0.045 0.000 0.800 425 E CB -0.303 29.457 29.700 0.100 0.000 0.746 425 E HN 0.378 nan 8.360 nan 0.000 0.452 426 R N 0.125 120.627 120.500 0.004 0.000 2.148 426 R HA -0.047 4.293 4.340 0.001 0.000 0.223 426 R C 1.283 177.668 176.300 0.142 0.000 1.088 426 R CA 0.957 57.085 56.100 0.048 0.000 0.985 426 R CB 0.017 30.320 30.300 0.005 0.000 0.880 426 R HN 0.128 nan 8.270 nan 0.000 0.451 427 N N 0.626 119.394 118.700 0.113 0.000 2.250 427 N HA -0.074 4.667 4.740 0.001 0.000 0.181 427 N C 1.311 176.919 175.510 0.163 0.000 1.017 427 N CA 1.087 54.272 53.050 0.226 0.000 0.866 427 N CB 0.112 38.670 38.487 0.117 0.000 0.985 427 N HN 0.199 nan 8.380 nan 0.000 0.429 428 K N 0.512 120.964 120.400 0.087 0.000 2.031 428 K HA 0.051 4.372 4.320 0.001 0.000 0.205 428 K C 1.593 178.214 176.600 0.036 0.000 1.049 428 K CA 0.831 57.152 56.287 0.056 0.000 0.939 428 K CB 0.070 32.598 32.500 0.047 0.000 0.717 428 K HN 0.059 nan 8.250 nan 0.000 0.438 429 K N 0.700 121.123 120.400 0.037 0.000 2.418 429 K HA -0.004 4.317 4.320 0.001 0.000 0.195 429 K C 1.157 177.753 176.600 -0.007 0.000 1.035 429 K CA 0.534 56.830 56.287 0.016 0.000 1.003 429 K CB 0.397 32.909 32.500 0.020 0.000 0.793 429 K HN 0.154 nan 8.250 nan 0.000 0.494 430 Q N -0.143 119.655 119.800 -0.003 0.000 2.186 430 Q HA 0.102 4.442 4.340 0.001 0.000 0.241 430 Q C -0.258 175.551 176.000 -0.319 0.000 0.849 430 Q CA -0.192 55.553 55.803 -0.095 0.000 1.053 430 Q CB 1.239 29.981 28.738 0.006 0.000 1.146 430 Q HN 0.397 nan 8.270 nan 0.000 0.475 431 G N 1.330 110.013 108.800 -0.194 0.000 2.350 431 G HA2 -0.296 3.665 3.960 0.001 0.000 0.298 431 G HA3 -0.296 3.665 3.960 0.001 0.000 0.298 431 G C -0.627 174.098 174.900 -0.293 0.000 1.037 431 G CA 0.386 45.352 45.100 -0.223 0.000 1.074 431 G HN 0.384 nan 8.290 nan 0.000 0.511 432 Y N -0.948 119.348 120.300 -0.006 0.000 2.630 432 Y HA 0.550 5.100 4.550 0.000 0.000 0.337 432 Y C -1.746 174.153 175.900 -0.002 0.000 1.051 432 Y CA -2.756 55.340 58.100 -0.006 0.000 1.121 432 Y CB 1.571 40.025 38.460 -0.010 0.000 1.299 432 Y HN 0.084 nan 8.280 nan 0.000 0.498 433 P HA -0.087 nan 4.420 nan 0.000 0.266 433 P C -1.079 176.265 177.300 0.074 0.000 1.180 433 P CA 0.124 63.285 63.100 0.102 0.000 0.765 433 P CB 0.349 32.095 31.700 0.077 0.000 0.806 434 A N 3.206 126.059 122.820 0.056 0.000 2.512 434 A HA 0.046 4.366 4.320 0.001 0.000 0.278 434 A C -0.015 177.593 177.584 0.040 0.000 1.128 434 A CA 0.250 52.315 52.037 0.046 0.000 0.818 434 A CB -1.306 17.719 19.000 0.041 0.000 1.044 434 A HN 0.494 nan 8.150 nan 0.000 0.526 435 L N 4.903 126.145 121.223 0.031 0.000 2.270 435 L HA 0.223 4.564 4.340 0.001 0.000 0.286 435 L C 0.239 177.106 176.870 -0.005 0.000 1.059 435 L CA 0.169 55.011 54.840 0.002 0.000 0.839 435 L CB 0.139 42.183 42.059 -0.024 0.000 1.221 435 L HN 0.726 nan 8.230 nan 0.000 0.431 436 H N 4.867 123.867 119.070 -0.117 0.000 2.504 436 H HA 0.519 5.075 4.556 0.001 0.000 0.322 436 H C -1.350 173.825 175.328 -0.254 0.000 1.055 436 H CA -0.663 55.267 56.048 -0.196 0.000 1.231 436 H CB 1.368 30.985 29.762 -0.240 0.000 1.417 436 H HN 0.373 nan 8.280 nan 0.000 0.472 437 V N 6.498 125.977 119.914 -0.726 0.000 2.667 437 V HA 0.320 4.441 4.120 0.001 0.000 0.308 437 V C -0.158 175.529 176.094 -0.679 0.000 1.048 437 V CA -0.737 61.243 62.300 -0.534 0.000 0.928 437 V CB 1.594 33.234 31.823 -0.305 0.000 1.004 437 V HN 0.576 nan 8.190 nan 0.000 0.444 438 F N 0.990 120.745 119.950 -0.326 0.000 2.432 438 F HA 0.485 5.012 4.527 0.000 0.000 0.329 438 F C 1.047 176.804 175.800 -0.071 0.000 1.076 438 F CA -0.169 57.675 58.000 -0.261 0.000 1.018 438 F CB 1.969 40.724 39.000 -0.409 0.000 1.201 438 F HN 0.529 nan 8.300 nan 0.000 0.489 439 S N 0.407 116.323 115.700 0.360 0.000 2.572 439 S HA 0.016 4.486 4.470 0.001 0.000 0.279 439 S C 1.337 176.074 174.600 0.228 0.000 1.341 439 S CA -0.058 58.334 58.200 0.320 0.000 1.043 439 S CB 0.833 64.375 63.200 0.570 0.000 0.887 439 S HN 0.828 nan 8.310 nan 0.000 0.516 440 T N 2.086 116.666 114.554 0.043 0.000 2.977 440 T HA -0.060 4.290 4.350 0.001 0.000 0.271 440 T C 1.124 175.787 174.700 -0.061 0.000 1.105 440 T CA 1.160 63.242 62.100 -0.030 0.000 1.116 440 T CB -0.597 68.179 68.868 -0.153 0.000 0.878 440 T HN 0.630 nan 8.240 nan 0.000 0.509 441 F N -0.222 119.860 119.950 0.220 0.000 2.797 441 F HA 0.345 4.872 4.527 0.000 0.000 0.302 441 F C 1.599 177.432 175.800 0.055 0.000 1.130 441 F CA -0.875 57.220 58.000 0.160 0.000 1.387 441 F CB -0.293 38.847 39.000 0.232 0.000 1.107 441 F HN 0.106 nan 8.300 nan 0.000 0.577 442 F N 0.244 120.185 119.950 -0.015 0.000 2.074 442 F HA -0.210 4.317 4.527 0.000 0.000 0.293 442 F C 2.465 178.076 175.800 -0.315 0.000 1.116 442 F CA 1.457 59.217 58.000 -0.401 0.000 1.212 442 F CB -0.992 37.675 39.000 -0.555 0.000 0.998 442 F HN 0.016 nan 8.300 nan 0.000 0.471 443 Y N 1.747 121.700 120.300 -0.579 0.000 2.081 443 Y HA -0.116 4.434 4.550 0.001 0.000 0.280 443 Y C -0.810 174.829 175.900 -0.435 0.000 1.163 443 Y CA 2.007 59.744 58.100 -0.605 0.000 1.135 443 Y CB -2.050 36.281 38.460 -0.216 0.000 0.970 443 Y HN 0.069 nan 8.280 nan 0.000 0.498 444 P HA -0.253 nan 4.420 nan 0.000 0.214 444 P C 1.434 178.536 177.300 -0.329 0.000 1.169 444 P CA 2.791 65.728 63.100 -0.270 0.000 0.908 444 P CB -0.144 31.553 31.700 -0.005 0.000 0.791 445 K N -0.709 119.541 120.400 -0.249 0.000 2.218 445 K HA -0.170 4.150 4.320 0.001 0.000 0.205 445 K C 1.770 178.175 176.600 -0.325 0.000 1.046 445 K CA 1.156 57.323 56.287 -0.201 0.000 0.933 445 K CB -1.029 31.417 32.500 -0.091 0.000 0.728 445 K HN 0.005 nan 8.250 nan 0.000 0.454 446 L N 0.483 121.353 121.223 -0.588 0.000 2.270 446 L HA 0.106 4.447 4.340 0.001 0.000 0.210 446 L C 1.815 178.400 176.870 -0.475 0.000 1.104 446 L CA 1.544 56.043 54.840 -0.568 0.000 0.804 446 L CB -0.336 41.186 42.059 -0.896 0.000 0.937 446 L HN 0.093 nan 8.230 nan 0.000 0.450 447 K N -1.077 118.942 120.400 -0.636 0.000 2.439 447 K HA -0.052 4.269 4.320 0.001 0.000 0.197 447 K C 1.597 178.029 176.600 -0.280 0.000 1.041 447 K CA 1.132 57.105 56.287 -0.523 0.000 0.970 447 K CB 0.162 32.248 32.500 -0.691 0.000 0.773 447 K HN 0.618 nan 8.250 nan 0.000 0.479 448 S N -2.211 113.350 115.700 -0.233 0.000 2.891 448 S HA 0.106 4.576 4.470 0.001 0.000 0.247 448 S C 1.667 176.213 174.600 -0.090 0.000 1.063 448 S CA 0.106 58.226 58.200 -0.133 0.000 0.857 448 S CB 0.159 63.297 63.200 -0.104 0.000 0.800 448 S HN 0.182 nan 8.310 nan 0.000 0.540 449 G N 1.596 110.345 108.800 -0.085 0.000 3.440 449 G HA2 0.511 4.472 3.960 0.001 0.000 0.263 449 G HA3 0.511 4.472 3.960 0.001 0.000 0.263 449 G C 0.873 175.771 174.900 -0.004 0.000 1.236 449 G CA 0.006 45.089 45.100 -0.029 0.000 0.927 449 G HN 1.031 nan 8.290 nan 0.000 0.530 450 G N -0.157 108.629 108.800 -0.023 0.000 2.774 450 G HA2 -0.372 3.588 3.960 0.001 0.000 0.279 450 G HA3 -0.372 3.588 3.960 0.001 0.000 0.279 450 G C 0.661 175.635 174.900 0.124 0.000 1.372 450 G CA 0.309 45.428 45.100 0.031 0.000 0.913 450 G HN 0.419 nan 8.290 nan 0.000 0.562 451 Y N 1.418 121.722 120.300 0.007 0.000 2.184 451 Y HA -0.141 4.410 4.550 0.001 0.000 0.290 451 Y C 3.146 179.080 175.900 0.056 0.000 1.129 451 Y CA 2.587 60.705 58.100 0.031 0.000 1.144 451 Y CB -0.926 37.508 38.460 -0.045 0.000 0.995 451 Y HN 0.811 nan 8.280 nan 0.000 0.513 452 Q N 0.318 120.120 119.800 0.004 0.000 2.224 452 Q HA -0.226 4.114 4.340 0.001 0.000 0.213 452 Q C 1.628 177.659 176.000 0.052 0.000 0.998 452 Q CA 2.147 57.897 55.803 -0.088 0.000 0.895 452 Q CB -0.906 27.795 28.738 -0.061 0.000 0.926 452 Q HN 0.440 nan 8.270 nan 0.000 0.417 453 A N 0.168 123.065 122.820 0.127 0.000 2.462 453 A HA 0.397 4.717 4.320 0.001 0.000 0.261 453 A C 1.009 178.796 177.584 0.338 0.000 1.323 453 A CA -0.120 52.027 52.037 0.183 0.000 0.913 453 A CB 0.621 19.694 19.000 0.122 0.000 1.028 453 A HN 0.226 nan 8.150 nan 0.000 0.511 454 V N -1.566 118.603 119.914 0.426 0.000 3.392 454 V HA 0.035 4.155 4.120 0.001 0.000 0.285 454 V C 1.732 178.294 176.094 0.782 0.000 1.582 454 V CA 0.472 63.120 62.300 0.579 0.000 1.034 454 V CB 0.050 32.099 31.823 0.377 0.000 0.846 454 V HN 0.578 nan 8.190 nan 0.000 0.431 455 K N 1.956 122.703 120.400 0.578 0.000 1.975 455 K HA -0.268 4.052 4.320 0.001 0.000 0.230 455 K C 2.106 178.991 176.600 0.476 0.000 1.044 455 K CA 2.680 59.240 56.287 0.455 0.000 1.022 455 K CB -0.139 32.371 32.500 0.016 0.000 0.739 455 K HN 0.412 nan 8.250 nan 0.000 0.446 456 R N -0.649 120.044 120.500 0.321 0.000 2.293 456 R HA -0.141 4.199 4.340 0.001 0.000 0.219 456 R C 2.007 178.487 176.300 0.301 0.000 1.091 456 R CA 1.326 57.572 56.100 0.243 0.000 1.004 456 R CB -0.455 29.920 30.300 0.125 0.000 0.865 456 R HN 0.418 nan 8.270 nan 0.000 0.469 457 W N 1.738 123.196 121.300 0.263 0.000 2.280 457 W HA -0.250 4.410 4.660 0.000 0.000 0.332 457 W C 1.202 177.881 176.519 0.268 0.000 1.300 457 W CA 2.218 59.740 57.345 0.295 0.000 1.274 457 W CB -0.645 29.067 29.460 0.420 0.000 1.141 457 W HN 0.063 nan 8.180 nan 0.000 0.474 458 T N -2.174 112.715 114.554 0.559 0.000 3.149 458 T HA 0.357 4.707 4.350 0.001 0.000 0.373 458 T C 0.360 175.209 174.700 0.249 0.000 1.364 458 T CA -0.683 61.638 62.100 0.368 0.000 1.110 458 T CB 1.330 70.413 68.868 0.358 0.000 1.127 458 T HN 0.063 nan 8.240 nan 0.000 0.576 459 K N 2.105 122.618 120.400 0.188 0.000 2.399 459 K HA 0.222 4.542 4.320 0.001 0.000 0.196 459 K C 1.868 178.529 176.600 0.101 0.000 1.117 459 K CA 0.167 56.535 56.287 0.136 0.000 0.965 459 K CB 0.119 32.687 32.500 0.113 0.000 0.983 459 K HN 0.649 nan 8.250 nan 0.000 0.531 460 G N 1.366 110.227 108.800 0.102 0.000 3.295 460 G HA2 0.202 4.162 3.960 0.001 0.000 0.231 460 G HA3 0.202 4.162 3.960 0.001 0.000 0.231 460 G C -0.435 174.506 174.900 0.069 0.000 1.277 460 G CA 0.113 45.261 45.100 0.080 0.000 1.013 460 G HN 0.054 nan 8.290 nan 0.000 0.509 461 V N -0.485 119.466 119.914 0.062 0.000 2.963 461 V HA 0.157 4.278 4.120 0.001 0.000 0.272 461 V C -1.524 174.582 176.094 0.021 0.000 1.559 461 V CA -1.363 60.948 62.300 0.019 0.000 0.959 461 V CB 2.267 34.062 31.823 -0.047 0.000 1.202 461 V HN 0.299 nan 8.190 nan 0.000 0.447 462 N N 3.326 122.043 118.700 0.029 0.000 2.438 462 N HA 0.474 5.214 4.740 0.001 0.000 0.282 462 N C 0.287 175.838 175.510 0.069 0.000 1.037 462 N CA -0.393 52.708 53.050 0.085 0.000 0.942 462 N CB 1.765 40.307 38.487 0.091 0.000 1.136 462 N HN 0.595 nan 8.380 nan 0.000 0.481 463 L N 3.310 124.622 121.223 0.148 0.000 2.034 463 L HA 0.183 4.524 4.340 0.001 0.000 0.203 463 L C 1.237 178.140 176.870 0.055 0.000 1.074 463 L CA 1.291 56.122 54.840 -0.016 0.000 0.748 463 L CB -0.472 41.500 42.059 -0.144 0.000 0.905 463 L HN 0.623 nan 8.230 nan 0.000 0.439 464 F N 0.072 120.042 119.950 0.033 0.000 2.380 464 F HA -0.237 4.291 4.527 0.001 0.000 0.299 464 F C 2.390 178.221 175.800 0.051 0.000 1.064 464 F CA 1.159 59.206 58.000 0.078 0.000 1.432 464 F CB -1.113 37.951 39.000 0.106 0.000 1.089 464 F HN 0.290 nan 8.300 nan 0.000 0.562 465 E N -0.171 120.153 120.200 0.208 0.000 2.338 465 E HA -0.130 4.220 4.350 0.001 0.000 0.197 465 E C 1.158 177.801 176.600 0.072 0.000 1.007 465 E CA 0.323 56.793 56.400 0.116 0.000 0.849 465 E CB 0.230 29.980 29.700 0.082 0.000 0.774 465 E HN 0.380 nan 8.360 nan 0.000 0.506 466 Q N -0.587 119.242 119.800 0.049 0.000 2.239 466 Q HA 0.180 4.520 4.340 0.001 0.000 0.193 466 Q C 0.701 176.727 176.000 0.043 0.000 1.004 466 Q CA -0.073 55.749 55.803 0.031 0.000 1.040 466 Q CB 0.349 29.089 28.738 0.003 0.000 1.149 466 Q HN 0.095 nan 8.270 nan 0.000 0.535 467 E N -0.612 119.611 120.200 0.039 0.000 2.378 467 E HA 0.330 4.680 4.350 0.001 0.000 0.200 467 E C 0.148 176.772 176.600 0.041 0.000 0.882 467 E CA 0.065 56.491 56.400 0.043 0.000 1.061 467 E CB 0.973 30.699 29.700 0.043 0.000 1.049 467 E HN 0.309 nan 8.360 nan 0.000 0.494 468 I N 1.494 122.085 120.570 0.035 0.000 2.569 468 I HA 0.351 4.521 4.170 0.001 0.000 0.296 468 I C -1.270 174.862 176.117 0.026 0.000 1.028 468 I CA -1.002 60.317 61.300 0.031 0.000 1.082 468 I CB 2.031 40.044 38.000 0.022 0.000 1.264 468 I HN -0.031 nan 8.210 nan 0.000 0.429 469 I N 6.334 126.922 120.570 0.030 0.000 2.512 469 I HA 0.349 4.519 4.170 0.001 0.000 0.287 469 I C -0.536 175.598 176.117 0.029 0.000 1.069 469 I CA -0.097 61.221 61.300 0.029 0.000 1.056 469 I CB 1.666 39.703 38.000 0.061 0.000 1.229 469 I HN 0.253 nan 8.210 nan 0.000 0.429 470 L N 6.216 127.434 121.223 -0.008 0.000 2.343 470 L HA 0.748 5.089 4.340 0.001 0.000 0.275 470 L C -0.718 176.181 176.870 0.047 0.000 1.056 470 L CA -0.995 53.846 54.840 0.003 0.000 0.804 470 L CB 1.680 43.719 42.059 -0.034 0.000 1.203 470 L HN 0.225 nan 8.230 nan 0.000 0.440 471 V N 2.607 122.554 119.914 0.055 0.000 2.509 471 V HA 0.236 4.356 4.120 0.001 0.000 0.289 471 V C -2.462 173.666 176.094 0.055 0.000 1.026 471 V CA -1.443 60.912 62.300 0.093 0.000 0.872 471 V CB 1.722 33.599 31.823 0.091 0.000 1.017 471 V HN 0.610 nan 8.190 nan 0.000 0.436 472 P HA 0.202 nan 4.420 nan 0.000 0.267 472 P C -0.134 177.279 177.300 0.190 0.000 1.328 472 P CA 0.055 63.201 63.100 0.077 0.000 0.990 472 P CB 0.169 31.878 31.700 0.015 0.000 1.168 473 I N 4.638 125.288 120.570 0.133 0.000 2.363 473 I HA 0.040 4.210 4.170 0.001 0.000 0.292 473 I C 0.512 176.761 176.117 0.220 0.000 1.075 473 I CA 0.172 61.528 61.300 0.093 0.000 1.333 473 I CB -0.128 37.855 38.000 -0.029 0.000 1.415 473 I HN 0.417 nan 8.210 nan 0.000 0.502 474 H N 9.076 128.198 119.070 0.087 0.000 2.638 474 H HA 0.339 4.895 4.556 0.000 0.000 0.303 474 H C -0.759 174.467 175.328 -0.171 0.000 1.034 474 H CA -0.766 55.150 56.048 -0.219 0.000 1.225 474 H CB 0.754 30.200 29.762 -0.527 0.000 1.394 474 H HN 0.492 nan 8.280 nan 0.000 0.477 475 R N 4.638 124.846 120.500 -0.488 0.000 2.215 475 R HA 0.194 4.534 4.340 0.001 0.000 0.336 475 R C -0.074 175.870 176.300 -0.594 0.000 0.996 475 R CA -0.899 55.017 56.100 -0.306 0.000 0.847 475 R CB 1.272 31.502 30.300 -0.116 0.000 1.127 475 R HN 0.533 nan 8.270 nan 0.000 0.465 476 K N 2.806 122.925 120.400 -0.468 0.000 2.426 476 K HA -0.253 4.067 4.320 0.001 0.000 0.251 476 K C 0.944 177.379 176.600 -0.275 0.000 1.049 476 K CA 1.594 57.712 56.287 -0.282 0.000 1.147 476 K CB 0.166 32.654 32.500 -0.019 0.000 0.750 476 K HN 0.833 nan 8.250 nan 0.000 0.478 477 V N -0.886 118.906 119.914 -0.202 0.000 2.199 477 V HA -0.297 3.823 4.120 0.001 0.000 0.113 477 V C -0.561 175.284 176.094 -0.416 0.000 0.603 477 V CA 2.186 64.495 62.300 0.015 0.000 1.413 477 V CB -2.279 29.721 31.823 0.295 0.000 1.568 477 V HN 1.085 nan 8.190 nan 0.000 0.958 478 H N -1.176 117.466 119.070 -0.715 0.000 2.949 478 H HA 0.721 5.277 4.556 0.001 0.000 0.356 478 H C -1.470 173.452 175.328 -0.677 0.000 1.212 478 H CA -1.107 54.572 56.048 -0.615 0.000 1.136 478 H CB 1.775 31.337 29.762 -0.333 0.000 1.869 478 H HN 0.445 nan 8.280 nan 0.000 0.556 479 W N 1.668 122.520 121.300 -0.747 0.000 2.957 479 W HA 0.641 5.301 4.660 0.000 0.000 0.336 479 W C -0.688 175.365 176.519 -0.777 0.000 1.087 479 W CA -0.462 56.529 57.345 -0.590 0.000 1.235 479 W CB 2.286 31.556 29.460 -0.317 0.000 1.399 479 W HN 0.457 nan 8.180 nan 0.000 0.480 480 S N 1.924 117.524 115.700 -0.167 0.000 2.732 480 S HA 0.749 5.219 4.470 0.001 0.000 0.293 480 S C -1.985 172.549 174.600 -0.111 0.000 1.159 480 S CA -0.737 57.335 58.200 -0.212 0.000 0.847 480 S CB 1.955 65.089 63.200 -0.111 0.000 1.169 480 S HN 0.336 nan 8.310 nan 0.000 0.501 481 L N 1.242 122.337 121.223 -0.213 0.000 2.455 481 L HA 0.766 5.106 4.340 0.001 0.000 0.264 481 L C -1.707 175.091 176.870 -0.119 0.000 0.968 481 L CA -0.509 54.271 54.840 -0.101 0.000 0.827 481 L CB 1.766 43.815 42.059 -0.016 0.000 1.317 481 L HN 0.476 nan 8.230 nan 0.000 0.407 482 V N 5.351 125.251 119.914 -0.023 0.000 2.409 482 V HA 0.546 4.666 4.120 0.001 0.000 0.291 482 V C -0.618 175.485 176.094 0.015 0.000 1.020 482 V CA -0.593 61.718 62.300 0.018 0.000 0.848 482 V CB 1.985 33.823 31.823 0.024 0.000 0.990 482 V HN 0.539 nan 8.190 nan 0.000 0.430 483 V N 7.131 127.056 119.914 0.018 0.000 2.347 483 V HA 0.464 4.584 4.120 0.001 0.000 0.280 483 V C -0.267 175.865 176.094 0.063 0.000 1.021 483 V CA -0.459 61.859 62.300 0.029 0.000 0.847 483 V CB 1.445 33.274 31.823 0.009 0.000 0.990 483 V HN 0.654 nan 8.190 nan 0.000 0.444 484 I N 4.324 124.936 120.570 0.070 0.000 2.312 484 I HA 0.321 4.491 4.170 0.001 0.000 0.290 484 I C 0.293 176.471 176.117 0.102 0.000 1.008 484 I CA 0.240 61.603 61.300 0.104 0.000 1.226 484 I CB 1.158 39.211 38.000 0.087 0.000 1.371 484 I HN 0.528 nan 8.210 nan 0.000 0.468 485 D N 6.907 127.383 120.400 0.127 0.000 2.473 485 D HA 0.210 4.851 4.640 0.001 0.000 0.226 485 D C 1.042 177.406 176.300 0.108 0.000 1.089 485 D CA -0.223 53.833 54.000 0.094 0.000 0.883 485 D CB 0.997 41.840 40.800 0.072 0.000 1.029 485 D HN 0.476 nan 8.370 nan 0.000 0.517 486 L N 3.172 124.457 121.223 0.104 0.000 2.079 486 L HA -0.190 4.151 4.340 0.001 0.000 0.210 486 L C 2.595 179.485 176.870 0.034 0.000 1.081 486 L CA 1.070 55.978 54.840 0.113 0.000 0.752 486 L CB -0.080 42.036 42.059 0.095 0.000 0.896 486 L HN 0.307 nan 8.230 nan 0.000 0.433 487 R N 0.405 120.920 120.500 0.026 0.000 2.097 487 R HA -0.196 4.145 4.340 0.001 0.000 0.236 487 R C 2.074 178.352 176.300 -0.037 0.000 1.135 487 R CA 1.556 57.657 56.100 0.002 0.000 0.934 487 R CB -0.440 29.868 30.300 0.013 0.000 0.846 487 R HN 0.321 nan 8.270 nan 0.000 0.431 488 K N 0.667 121.050 120.400 -0.028 0.000 2.486 488 K HA 0.044 4.365 4.320 0.001 0.000 0.194 488 K C 0.136 176.660 176.600 -0.126 0.000 1.033 488 K CA 0.135 56.390 56.287 -0.054 0.000 1.004 488 K CB 0.253 32.747 32.500 -0.011 0.000 0.798 488 K HN 0.093 nan 8.250 nan 0.000 0.495 489 K N 0.325 120.616 120.400 -0.182 0.000 3.117 489 K HA -0.185 4.135 4.320 0.001 0.000 0.269 489 K C -0.549 175.981 176.600 -0.117 0.000 1.098 489 K CA 0.977 56.954 56.287 -0.516 0.000 0.785 489 K CB -2.353 29.634 32.500 -0.854 0.000 1.242 489 K HN 0.530 nan 8.250 nan 0.000 0.491 490 C N -1.607 117.788 119.300 0.158 0.000 3.170 490 C HA 0.788 5.248 4.460 0.001 0.000 0.319 490 C C -1.078 174.081 174.990 0.281 0.000 1.260 490 C CA -1.272 57.903 59.018 0.261 0.000 1.374 490 C CB 1.375 29.200 27.740 0.141 0.000 1.739 490 C HN 0.187 nan 8.230 nan 0.000 0.479 491 L N 2.544 123.956 121.223 0.315 0.000 2.322 491 L HA 0.864 5.204 4.340 0.001 0.000 0.269 491 L C -0.241 176.767 176.870 0.231 0.000 1.012 491 L CA -0.338 54.645 54.840 0.239 0.000 0.815 491 L CB 1.347 43.526 42.059 0.200 0.000 1.295 491 L HN 0.696 nan 8.230 nan 0.000 0.438 492 K N 0.576 121.047 120.400 0.119 0.000 2.482 492 K HA 0.459 4.779 4.320 0.001 0.000 0.251 492 K C -1.698 174.913 176.600 0.018 0.000 0.936 492 K CA -0.457 55.833 56.287 0.004 0.000 0.791 492 K CB 1.803 34.263 32.500 -0.068 0.000 1.213 492 K HN 0.437 nan 8.250 nan 0.000 0.428 493 Y N 3.910 124.155 120.300 -0.093 0.000 2.353 493 Y HA 0.516 5.066 4.550 0.001 0.000 0.340 493 Y C -1.459 174.387 175.900 -0.089 0.000 0.972 493 Y CA -1.080 56.977 58.100 -0.071 0.000 1.157 493 Y CB 0.547 38.981 38.460 -0.043 0.000 1.157 493 Y HN 0.412 nan 8.280 nan 0.000 0.495 494 L N 6.729 127.550 121.223 -0.669 0.000 2.296 494 L HA 0.387 4.727 4.340 0.001 0.000 0.286 494 L C -0.628 175.900 176.870 -0.569 0.000 1.023 494 L CA -0.501 54.017 54.840 -0.536 0.000 0.812 494 L CB 1.433 43.242 42.059 -0.418 0.000 1.223 494 L HN 0.622 nan 8.230 nan 0.000 0.421 495 D N 0.772 120.968 120.400 -0.340 0.000 2.549 495 D HA 0.115 4.756 4.640 0.001 0.000 0.251 495 D C 0.902 177.288 176.300 0.143 0.000 1.153 495 D CA -0.110 53.833 54.000 -0.094 0.000 0.861 495 D CB 2.005 42.832 40.800 0.045 0.000 1.207 495 D HN 0.463 nan 8.370 nan 0.000 0.543 496 S N 3.646 119.467 115.700 0.201 0.000 2.402 496 S HA -0.243 4.227 4.470 0.001 0.000 0.233 496 S C 1.742 176.295 174.600 -0.078 0.000 1.030 496 S CA 1.371 59.607 58.200 0.060 0.000 1.003 496 S CB -0.019 62.997 63.200 -0.307 0.000 0.813 496 S HN 0.610 nan 8.310 nan 0.000 0.477 497 M N -0.401 119.196 119.600 -0.006 0.000 2.142 497 M HA 0.279 4.759 4.480 0.001 0.000 0.256 497 M C 1.834 178.115 176.300 -0.032 0.000 1.098 497 M CA 1.844 57.097 55.300 -0.079 0.000 1.151 497 M CB 0.040 32.545 32.600 -0.159 0.000 1.299 497 M HN 0.480 nan 8.290 nan 0.000 0.431 498 G N -2.226 106.586 108.800 0.019 0.000 4.142 498 G HA2 -0.007 3.954 3.960 0.001 0.000 0.200 498 G HA3 -0.007 3.954 3.960 0.001 0.000 0.200 498 G C -0.075 174.847 174.900 0.036 0.000 0.811 498 G CA -0.498 44.607 45.100 0.009 0.000 0.855 498 G HN 0.336 nan 8.290 nan 0.000 0.455 499 Q N 1.210 121.058 119.800 0.080 0.000 2.450 499 Q HA 0.321 4.662 4.340 0.001 0.000 0.294 499 Q C 0.457 176.542 176.000 0.141 0.000 1.129 499 Q CA 0.891 56.753 55.803 0.098 0.000 0.970 499 Q CB 0.386 29.225 28.738 0.167 0.000 1.294 499 Q HN 0.538 nan 8.270 nan 0.000 0.453 500 K N 0.157 120.555 120.400 -0.004 0.000 2.318 500 K HA 0.711 5.031 4.320 0.001 0.000 0.249 500 K C -0.955 175.453 176.600 -0.320 0.000 0.942 500 K CA -0.800 55.435 56.287 -0.086 0.000 0.808 500 K CB 1.706 34.062 32.500 -0.240 0.000 1.189 500 K HN 0.566 nan 8.250 nan 0.000 0.428 501 G N 2.579 111.091 108.800 -0.481 0.000 2.728 501 G HA2 0.338 4.299 3.960 0.001 0.000 0.296 501 G HA3 0.338 4.299 3.960 0.001 0.000 0.296 501 G C -0.791 174.032 174.900 -0.128 0.000 1.401 501 G CA -0.411 44.253 45.100 -0.727 0.000 1.007 501 G HN 0.895 nan 8.290 nan 0.000 0.527 502 H N 1.387 120.361 119.070 -0.160 0.000 2.326 502 H HA 0.155 4.712 4.556 0.001 0.000 0.272 502 H C 2.366 177.661 175.328 -0.055 0.000 0.949 502 H CA -0.298 55.740 56.048 -0.016 0.000 1.175 502 H CB 0.913 30.694 29.762 0.032 0.000 1.462 502 H HN 0.456 nan 8.280 nan 0.000 0.514 503 R N 1.435 121.975 120.500 0.067 0.000 2.152 503 R HA -0.075 4.266 4.340 0.001 0.000 0.232 503 R C 1.740 178.036 176.300 -0.008 0.000 1.117 503 R CA 0.930 57.040 56.100 0.016 0.000 0.981 503 R CB -0.083 30.222 30.300 0.009 0.000 0.870 503 R HN 0.324 nan 8.270 nan 0.000 0.451 504 I N -0.548 119.977 120.570 -0.075 0.000 2.439 504 I HA -0.282 3.889 4.170 0.001 0.000 0.251 504 I C 2.263 178.305 176.117 -0.125 0.000 1.139 504 I CA 0.650 61.875 61.300 -0.126 0.000 1.438 504 I CB -0.241 37.535 38.000 -0.374 0.000 1.085 504 I HN 0.218 nan 8.210 nan 0.000 0.427 505 C N 0.873 120.104 119.300 -0.115 0.000 2.522 505 C HA -0.046 4.414 4.460 0.001 0.000 0.280 505 C C 2.638 177.500 174.990 -0.214 0.000 1.303 505 C CA 0.385 59.318 59.018 -0.142 0.000 1.709 505 C CB -0.816 26.848 27.740 -0.127 0.000 2.071 505 C HN 0.481 nan 8.230 nan 0.000 0.492 506 E N 0.917 120.967 120.200 -0.251 0.000 2.219 506 E HA -0.211 4.139 4.350 0.001 0.000 0.198 506 E C 1.747 178.291 176.600 -0.093 0.000 0.998 506 E CA 1.153 57.428 56.400 -0.209 0.000 0.818 506 E CB -0.188 29.437 29.700 -0.125 0.000 0.741 506 E HN 0.671 nan 8.360 nan 0.000 0.477 507 I N 0.633 121.185 120.570 -0.030 0.000 2.193 507 I HA -0.246 3.924 4.170 0.001 0.000 0.240 507 I C 2.357 178.486 176.117 0.022 0.000 1.084 507 I CA 0.769 62.079 61.300 0.016 0.000 1.365 507 I CB -0.179 37.873 38.000 0.087 0.000 1.064 507 I HN 0.107 nan 8.210 nan 0.000 0.410 508 L N 0.099 121.334 121.223 0.021 0.000 1.997 508 L HA -0.293 4.047 4.340 0.001 0.000 0.216 508 L C 2.658 179.529 176.870 0.001 0.000 1.074 508 L CA 1.407 56.241 54.840 -0.009 0.000 0.763 508 L CB -0.603 41.425 42.059 -0.051 0.000 0.890 508 L HN 0.285 nan 8.230 nan 0.000 0.434 509 L N -0.146 121.029 121.223 -0.080 0.000 2.013 509 L HA -0.281 4.059 4.340 0.001 0.000 0.212 509 L C 2.623 179.435 176.870 -0.096 0.000 1.073 509 L CA 1.851 56.603 54.840 -0.145 0.000 0.753 509 L CB -0.521 41.431 42.059 -0.179 0.000 0.890 509 L HN 0.263 nan 8.230 nan 0.000 0.432 510 Q N -1.624 118.150 119.800 -0.043 0.000 2.181 510 Q HA -0.294 4.046 4.340 0.001 0.000 0.205 510 Q C 2.121 178.128 176.000 0.011 0.000 0.980 510 Q CA 2.106 57.899 55.803 -0.016 0.000 0.862 510 Q CB -0.683 28.055 28.738 0.001 0.000 0.905 510 Q HN 0.692 nan 8.270 nan 0.000 0.429 511 Y N -0.363 119.869 120.300 -0.113 0.000 2.145 511 Y HA -0.184 4.366 4.550 0.001 0.000 0.286 511 Y C 1.553 177.318 175.900 -0.225 0.000 1.145 511 Y CA 1.791 59.788 58.100 -0.171 0.000 1.148 511 Y CB -0.126 38.249 38.460 -0.141 0.000 0.981 511 Y HN 0.143 nan 8.280 nan 0.000 0.507 512 L N 0.184 121.436 121.223 0.048 0.000 2.044 512 L HA -0.184 4.157 4.340 0.001 0.000 0.205 512 L C 2.659 179.481 176.870 -0.080 0.000 1.075 512 L CA 1.605 56.408 54.840 -0.062 0.000 0.747 512 L CB -0.749 41.225 42.059 -0.142 0.000 0.903 512 L HN 0.306 nan 8.230 nan 0.000 0.435 513 Q N 0.667 120.393 119.800 -0.124 0.000 2.061 513 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 513 Q C 1.300 177.294 176.000 -0.010 0.000 0.984 513 Q CA 2.153 57.916 55.803 -0.067 0.000 0.846 513 Q CB -0.274 28.426 28.738 -0.065 0.000 0.902 513 Q HN 0.345 nan 8.270 nan 0.000 0.421 514 D N -0.062 120.329 120.400 -0.015 0.000 2.349 514 D HA -0.038 4.602 4.640 0.001 0.000 0.224 514 D C 1.244 177.614 176.300 0.117 0.000 1.029 514 D CA 0.276 54.316 54.000 0.067 0.000 0.879 514 D CB 0.091 40.966 40.800 0.124 0.000 0.906 514 D HN 0.353 nan 8.370 nan 0.000 0.528 515 E N 0.520 120.640 120.200 -0.132 0.000 2.014 515 E HA -0.097 4.254 4.350 0.001 0.000 0.190 515 E C 1.970 178.618 176.600 0.078 0.000 0.980 515 E CA 0.929 57.160 56.400 -0.282 0.000 0.807 515 E CB 0.094 29.501 29.700 -0.489 0.000 0.770 515 E HN 0.254 nan 8.360 nan 0.000 0.451 516 S N 1.033 116.782 115.700 0.082 0.000 2.371 516 S HA -0.128 4.342 4.470 0.001 0.000 0.224 516 S C 2.068 176.641 174.600 -0.045 0.000 1.029 516 S CA 1.412 59.562 58.200 -0.084 0.000 0.978 516 S CB -0.358 62.572 63.200 -0.449 0.000 0.833 516 S HN 0.201 nan 8.310 nan 0.000 0.466 517 K N 1.614 122.014 120.400 -0.001 0.000 2.089 517 K HA -0.138 4.182 4.320 0.001 0.000 0.210 517 K C 0.189 176.803 176.600 0.023 0.000 1.048 517 K CA 1.751 58.044 56.287 0.010 0.000 0.926 517 K CB -0.497 32.021 32.500 0.029 0.000 0.714 517 K HN 0.411 nan 8.250 nan 0.000 0.448 518 T N 0.711 115.306 114.554 0.067 0.000 3.255 518 T HA 0.268 4.618 4.350 0.001 0.000 0.243 518 T C -0.160 174.580 174.700 0.066 0.000 1.057 518 T CA -0.378 61.750 62.100 0.048 0.000 1.121 518 T CB 0.458 69.330 68.868 0.007 0.000 1.104 518 T HN 0.210 nan 8.240 nan 0.000 0.571 519 K N 0.722 121.148 120.400 0.044 0.000 2.434 519 K HA 0.106 4.427 4.320 0.001 0.000 0.170 519 K C 1.014 177.615 176.600 0.001 0.000 1.738 519 K CA -0.066 56.248 56.287 0.046 0.000 1.027 519 K CB 0.689 33.256 32.500 0.112 0.000 1.595 519 K HN 0.197 nan 8.250 nan 0.000 0.546 520 R N -0.896 119.586 120.500 -0.030 0.000 2.478 520 R HA 0.227 4.567 4.340 0.001 0.000 0.377 520 R C 0.209 176.481 176.300 -0.046 0.000 0.853 520 R CA 0.259 56.327 56.100 -0.055 0.000 1.113 520 R CB -0.533 29.697 30.300 -0.116 0.000 1.725 520 R HN 0.072 nan 8.270 nan 0.000 0.524 521 N N 0.991 119.674 118.700 -0.028 0.000 2.717 521 N HA -0.241 4.499 4.740 0.001 0.000 0.248 521 N C -0.854 174.643 175.510 -0.023 0.000 1.099 521 N CA 1.269 54.308 53.050 -0.018 0.000 0.843 521 N CB -0.459 38.021 38.487 -0.013 0.000 1.155 521 N HN 0.392 nan 8.380 nan 0.000 0.580 522 S N -0.505 115.169 115.700 -0.045 0.000 2.438 522 S HA 0.316 4.787 4.470 0.001 0.000 0.293 522 S C 0.131 174.710 174.600 -0.035 0.000 1.141 522 S CA -0.852 57.322 58.200 -0.045 0.000 1.080 522 S CB 0.879 64.030 63.200 -0.081 0.000 0.978 522 S HN 0.256 nan 8.310 nan 0.000 0.479 523 D N 2.346 122.747 120.400 0.001 0.000 2.105 523 D HA 0.394 5.035 4.640 0.001 0.000 0.277 523 D C -0.608 175.724 176.300 0.054 0.000 1.144 523 D CA 0.100 54.115 54.000 0.025 0.000 1.004 523 D CB 0.117 40.940 40.800 0.039 0.000 1.150 523 D HN 0.404 nan 8.370 nan 0.000 0.494 524 L N 0.387 121.671 121.223 0.102 0.000 2.753 524 L HA 0.208 4.549 4.340 0.001 0.000 0.259 524 L C -1.372 175.638 176.870 0.234 0.000 0.958 524 L CA -0.570 54.395 54.840 0.208 0.000 0.955 524 L CB 1.056 43.214 42.059 0.165 0.000 1.317 524 L HN 0.149 nan 8.230 nan 0.000 0.436 525 N N 4.298 123.152 118.700 0.257 0.000 2.427 525 N HA 0.134 4.874 4.740 0.001 0.000 0.269 525 N C 0.692 176.431 175.510 0.383 0.000 1.235 525 N CA 0.340 53.522 53.050 0.219 0.000 0.934 525 N CB 0.547 39.121 38.487 0.145 0.000 1.121 525 N HN 0.736 nan 8.380 nan 0.000 0.480 526 L N 3.341 124.755 121.223 0.317 0.000 2.492 526 L HA 0.043 4.384 4.340 0.001 0.000 0.223 526 L C 1.954 179.017 176.870 0.322 0.000 1.132 526 L CA 0.192 55.272 54.840 0.401 0.000 0.850 526 L CB -0.167 42.002 42.059 0.183 0.000 0.966 526 L HN 0.577 nan 8.230 nan 0.000 0.454 527 L N -0.252 121.092 121.223 0.203 0.000 2.275 527 L HA -0.159 4.181 4.340 0.001 0.000 0.215 527 L C 2.165 179.093 176.870 0.097 0.000 1.119 527 L CA 1.355 56.271 54.840 0.126 0.000 0.790 527 L CB -0.031 42.078 42.059 0.082 0.000 0.919 527 L HN 0.262 nan 8.230 nan 0.000 0.443 528 E N -1.123 119.135 120.200 0.097 0.000 2.299 528 E HA -0.091 4.260 4.350 0.001 0.000 0.193 528 E C -0.246 176.242 176.600 -0.187 0.000 0.998 528 E CA 0.214 56.566 56.400 -0.080 0.000 0.851 528 E CB 0.025 29.619 29.700 -0.176 0.000 0.795 528 E HN 0.418 nan 8.360 nan 0.000 0.492 529 W N 0.913 122.249 121.300 0.060 0.000 2.376 529 W HA 0.318 4.978 4.660 0.000 0.000 0.322 529 W C 0.473 177.041 176.519 0.082 0.000 1.160 529 W CA -0.236 57.154 57.345 0.076 0.000 1.218 529 W CB 1.329 30.844 29.460 0.093 0.000 1.205 529 W HN -0.315 nan 8.180 nan 0.000 0.559 530 T N 2.139 116.894 114.554 0.334 0.000 2.883 530 T HA 0.563 4.914 4.350 0.001 0.000 0.301 530 T C -0.811 174.079 174.700 0.316 0.000 1.158 530 T CA -0.533 61.696 62.100 0.216 0.000 1.007 530 T CB 1.075 69.962 68.868 0.031 0.000 1.186 530 T HN 0.657 nan 8.240 nan 0.000 0.499 531 H N 0.687 119.858 119.070 0.167 0.000 2.984 531 H HA 0.685 5.241 4.556 0.001 0.000 0.277 531 H C -1.298 174.232 175.328 0.337 0.000 1.502 531 H CA -0.667 55.528 56.048 0.246 0.000 1.195 531 H CB 1.248 31.104 29.762 0.157 0.000 1.866 531 H HN 1.082 nan 8.280 nan 0.000 0.594 532 H N -1.769 117.291 119.070 -0.017 0.000 2.889 532 H HA 0.203 4.759 4.556 0.000 0.000 0.243 532 H C -1.542 173.887 175.328 0.169 0.000 1.387 532 H CA -0.097 55.917 56.048 -0.057 0.000 1.277 532 H CB 0.217 29.918 29.762 -0.102 0.000 1.804 532 H HN 0.679 nan 8.280 nan 0.000 0.432 533 S N -0.175 115.610 115.700 0.143 0.000 2.626 533 S HA 0.496 4.967 4.470 0.001 0.000 0.257 533 S C 0.237 174.744 174.600 -0.155 0.000 1.288 533 S CA -0.454 57.806 58.200 0.100 0.000 0.980 533 S CB 0.002 63.302 63.200 0.165 0.000 0.975 533 S HN 0.455 nan 8.310 nan 0.000 0.577 534 M N 2.837 122.388 119.600 -0.083 0.000 1.960 534 M HA 0.271 4.751 4.480 0.001 0.000 0.271 534 M C -0.848 175.373 176.300 -0.133 0.000 0.862 534 M CA -0.290 54.916 55.300 -0.156 0.000 0.854 534 M CB 0.951 33.422 32.600 -0.216 0.000 1.575 534 M HN 0.589 nan 8.290 nan 0.000 0.375 535 K N 3.158 123.464 120.400 -0.157 0.000 2.548 535 K HA -0.088 4.232 4.320 0.001 0.000 0.277 535 K C -1.314 175.096 176.600 -0.316 0.000 1.001 535 K CA -0.342 55.749 56.287 -0.326 0.000 1.102 535 K CB 0.389 32.511 32.500 -0.630 0.000 0.848 535 K HN 0.336 nan 8.250 nan 0.000 0.487 536 P HA -0.194 nan 4.420 nan 0.000 0.222 536 P C 0.653 177.942 177.300 -0.019 0.000 1.147 536 P CA 1.493 64.532 63.100 -0.101 0.000 0.790 536 P CB -0.008 31.655 31.700 -0.062 0.000 0.780 537 H N -0.634 118.433 119.070 -0.006 0.000 2.524 537 H HA 0.056 4.612 4.556 0.001 0.000 0.282 537 H C 1.385 176.703 175.328 -0.017 0.000 1.016 537 H CA 0.390 56.436 56.048 -0.004 0.000 1.270 537 H CB -1.147 28.615 29.762 0.001 0.000 1.394 537 H HN 0.254 nan 8.280 nan 0.000 0.568 538 E N 1.607 122.058 120.200 0.417 0.000 2.041 538 E HA 0.129 4.479 4.350 0.001 0.000 0.202 538 E C 0.783 177.392 176.600 0.015 0.000 0.945 538 E CA 0.234 56.749 56.400 0.192 0.000 0.878 538 E CB 0.150 29.931 29.700 0.135 0.000 0.886 538 E HN 0.445 nan 8.360 nan 0.000 0.487 539 I N 2.559 123.081 120.570 -0.079 0.000 2.683 539 I HA 0.105 4.275 4.170 0.001 0.000 0.286 539 I C -2.143 173.944 176.117 -0.051 0.000 1.175 539 I CA -1.972 59.217 61.300 -0.186 0.000 1.429 539 I CB -0.420 37.348 38.000 -0.388 0.000 1.371 539 I HN -0.065 nan 8.210 nan 0.000 0.569 540 P HA 0.010 nan 4.420 nan 0.000 0.266 540 P C -0.941 176.644 177.300 0.475 0.000 1.195 540 P CA 0.253 63.453 63.100 0.168 0.000 0.768 540 P CB 0.724 32.461 31.700 0.063 0.000 0.838 541 Q N 1.250 121.261 119.800 0.351 0.000 2.248 541 Q HA 0.244 4.584 4.340 0.001 0.000 0.263 541 Q C 0.495 176.483 176.000 -0.021 0.000 1.007 541 Q CA -0.763 55.120 55.803 0.134 0.000 0.877 541 Q CB 1.626 30.389 28.738 0.041 0.000 1.315 541 Q HN 0.533 nan 8.270 nan 0.000 0.454 542 Q N 0.061 119.524 119.800 -0.563 0.000 2.318 542 Q HA 0.434 4.774 4.340 0.001 0.000 0.222 542 Q C -0.174 175.749 176.000 -0.127 0.000 1.003 542 Q CA -0.353 55.145 55.803 -0.509 0.000 0.936 542 Q CB 0.572 28.838 28.738 -0.786 0.000 1.204 542 Q HN 0.579 nan 8.270 nan 0.000 0.524 543 L N 0.433 121.650 121.223 -0.010 0.000 3.202 543 L HA 0.389 4.729 4.340 0.001 0.000 0.278 543 L C -0.147 176.749 176.870 0.043 0.000 1.268 543 L CA -0.352 54.508 54.840 0.034 0.000 1.034 543 L CB -0.865 41.247 42.059 0.088 0.000 1.407 543 L HN 0.813 nan 8.230 nan 0.000 0.581 544 N N -1.165 117.544 118.700 0.016 0.000 3.667 544 N HA 0.398 5.139 4.740 0.001 0.000 0.347 544 N C 0.198 175.718 175.510 0.016 0.000 1.550 544 N CA -0.200 52.881 53.050 0.052 0.000 0.731 544 N CB 1.197 39.772 38.487 0.146 0.000 2.741 544 N HN -0.164 nan 8.380 nan 0.000 0.555 545 G N -0.958 107.891 108.800 0.082 0.000 4.765 545 G HA2 0.292 4.252 3.960 0.001 0.000 0.276 545 G HA3 0.292 4.252 3.960 0.001 0.000 0.276 545 G C -0.176 174.844 174.900 0.200 0.000 0.986 545 G CA -0.033 45.113 45.100 0.076 0.000 0.755 545 G HN 0.425 nan 8.290 nan 0.000 0.391 546 S N -0.072 115.756 115.700 0.214 0.000 2.731 546 S HA 0.104 4.575 4.470 0.001 0.000 0.244 546 S C 0.817 175.459 174.600 0.071 0.000 1.084 546 S CA -0.012 58.373 58.200 0.308 0.000 0.877 546 S CB 0.275 63.782 63.200 0.511 0.000 0.798 546 S HN 0.090 nan 8.310 nan 0.000 0.496 547 D N 2.522 122.973 120.400 0.085 0.000 2.494 547 D HA 0.155 4.795 4.640 0.001 0.000 0.249 547 D C 1.237 177.542 176.300 0.008 0.000 1.223 547 D CA 0.131 54.168 54.000 0.061 0.000 0.865 547 D CB 0.061 40.943 40.800 0.136 0.000 0.974 547 D HN 0.351 nan 8.370 nan 0.000 0.491 548 S N -0.760 114.890 115.700 -0.084 0.000 2.446 548 S HA -0.022 4.449 4.470 0.001 0.000 0.225 548 S C 2.060 176.634 174.600 -0.044 0.000 1.016 548 S CA 0.984 59.147 58.200 -0.062 0.000 0.943 548 S CB 0.100 63.317 63.200 0.029 0.000 0.786 548 S HN 0.307 nan 8.310 nan 0.000 0.508 549 G N 1.302 110.060 108.800 -0.069 0.000 2.470 549 G HA2 -0.078 3.882 3.960 0.001 0.000 0.220 549 G HA3 -0.078 3.882 3.960 0.001 0.000 0.220 549 G C 1.400 176.075 174.900 -0.376 0.000 1.121 549 G CA 0.780 45.706 45.100 -0.289 0.000 0.766 549 G HN 0.428 nan 8.290 nan 0.000 0.553 550 M N -0.284 119.153 119.600 -0.272 0.000 2.276 550 M HA 0.278 4.758 4.480 0.001 0.000 0.262 550 M C 2.236 178.212 176.300 -0.539 0.000 1.098 550 M CA 0.422 55.462 55.300 -0.434 0.000 1.167 550 M CB -1.412 30.956 32.600 -0.386 0.000 1.337 550 M HN 0.170 nan 8.290 nan 0.000 0.446 551 F N 1.509 121.098 119.950 -0.602 0.000 2.225 551 F HA -0.207 4.321 4.527 0.000 0.000 0.302 551 F C 2.395 177.517 175.800 -1.130 0.000 1.068 551 F CA 1.535 59.043 58.000 -0.821 0.000 1.327 551 F CB -1.325 37.311 39.000 -0.607 0.000 1.043 551 F HN 0.211 nan 8.300 nan 0.000 0.506 552 T N -2.415 111.824 114.554 -0.524 0.000 3.085 552 T HA -0.086 4.264 4.350 0.001 0.000 0.263 552 T C 1.927 176.385 174.700 -0.404 0.000 1.127 552 T CA 1.035 62.867 62.100 -0.446 0.000 1.103 552 T CB -0.436 68.210 68.868 -0.370 0.000 0.921 552 T HN 0.337 nan 8.240 nan 0.000 0.510 553 C N 0.596 119.599 119.300 -0.494 0.000 2.393 553 C HA 0.199 4.660 4.460 0.001 0.000 0.332 553 C C 2.551 177.316 174.990 -0.375 0.000 1.423 553 C CA -0.315 58.433 59.018 -0.450 0.000 2.097 553 C CB -0.082 27.215 27.740 -0.738 0.000 2.274 553 C HN 0.392 nan 8.230 nan 0.000 0.570 554 K N 0.905 120.947 120.400 -0.597 0.000 2.160 554 K HA -0.168 4.152 4.320 0.001 0.000 0.206 554 K C 1.607 178.129 176.600 -0.130 0.000 1.047 554 K CA 1.644 57.556 56.287 -0.626 0.000 0.930 554 K CB -0.607 31.017 32.500 -1.459 0.000 0.720 554 K HN 0.697 nan 8.250 nan 0.000 0.450 555 Y N 0.780 121.012 120.300 -0.113 0.000 2.133 555 Y HA -0.170 4.380 4.550 0.000 0.000 0.287 555 Y C 2.459 178.342 175.900 -0.029 0.000 1.134 555 Y CA 0.291 58.370 58.100 -0.035 0.000 1.133 555 Y CB -0.243 38.180 38.460 -0.061 0.000 0.987 555 Y HN 0.070 nan 8.280 nan 0.000 0.502 556 A N -0.299 122.590 122.820 0.115 0.000 2.272 556 A HA -0.222 4.098 4.320 0.001 0.000 0.213 556 A C 1.296 178.923 177.584 0.073 0.000 1.183 556 A CA 2.012 54.083 52.037 0.057 0.000 0.719 556 A CB -0.631 18.370 19.000 0.000 0.000 0.771 556 A HN 0.518 nan 8.150 nan 0.000 0.484 557 D N -2.243 118.233 120.400 0.127 0.000 3.012 557 D HA -0.003 4.637 4.640 0.001 0.000 0.284 557 D C 1.431 177.860 176.300 0.216 0.000 1.259 557 D CA 0.406 54.503 54.000 0.161 0.000 1.036 557 D CB -0.333 40.617 40.800 0.249 0.000 1.167 557 D HN 0.216 nan 8.370 nan 0.000 0.429 558 Y N 0.895 121.219 120.300 0.040 0.000 2.283 558 Y HA -0.124 4.426 4.550 0.000 0.000 0.285 558 Y C 2.199 178.085 175.900 -0.023 0.000 1.176 558 Y CA 0.525 58.640 58.100 0.024 0.000 1.229 558 Y CB -0.407 38.105 38.460 0.087 0.000 0.975 558 Y HN 0.201 nan 8.280 nan 0.000 0.537 559 I N -0.886 119.774 120.570 0.151 0.000 2.500 559 I HA -0.159 4.011 4.170 0.001 0.000 0.252 559 I C 2.245 178.362 176.117 -0.000 0.000 1.142 559 I CA 1.530 62.861 61.300 0.051 0.000 1.451 559 I CB -1.304 36.716 38.000 0.034 0.000 1.093 559 I HN 0.227 nan 8.210 nan 0.000 0.430 560 S N 0.675 116.360 115.700 -0.025 0.000 2.561 560 S HA 0.030 4.500 4.470 0.001 0.000 0.225 560 S C 1.481 175.942 174.600 -0.232 0.000 0.977 560 S CA 0.141 58.281 58.200 -0.099 0.000 0.926 560 S CB -0.148 62.988 63.200 -0.106 0.000 0.769 560 S HN 0.444 nan 8.310 nan 0.000 0.533 561 R N 0.668 121.021 120.500 -0.244 0.000 2.659 561 R HA 0.218 4.558 4.340 0.001 0.000 0.418 561 R C -0.865 175.362 176.300 -0.121 0.000 1.076 561 R CA -0.067 55.810 56.100 -0.371 0.000 1.093 561 R CB 0.147 30.143 30.300 -0.507 0.000 1.400 561 R HN 0.115 nan 8.270 nan 0.000 0.583 562 D N 1.795 122.160 120.400 -0.059 0.000 2.845 562 D HA -0.202 4.438 4.640 0.001 0.000 0.229 562 D C -0.499 175.787 176.300 -0.024 0.000 1.170 562 D CA 1.449 55.439 54.000 -0.016 0.000 0.717 562 D CB -0.412 40.395 40.800 0.011 0.000 1.073 562 D HN 0.298 nan 8.370 nan 0.000 0.424 563 K N 0.295 120.662 120.400 -0.054 0.000 2.201 563 K HA 0.334 4.655 4.320 0.001 0.000 0.278 563 K C -2.441 174.144 176.600 -0.024 0.000 1.027 563 K CA -1.681 54.549 56.287 -0.096 0.000 0.909 563 K CB 1.081 33.419 32.500 -0.270 0.000 1.062 563 K HN -0.111 nan 8.250 nan 0.000 0.465 564 P HA -0.054 nan 4.420 nan 0.000 0.260 564 P C -0.309 177.079 177.300 0.147 0.000 1.185 564 P CA 0.081 63.199 63.100 0.031 0.000 0.763 564 P CB 0.210 31.915 31.700 0.009 0.000 0.776 565 I N 3.822 124.448 120.570 0.093 0.000 2.573 565 I HA 0.037 4.207 4.170 0.001 0.000 0.295 565 I C 0.577 176.607 176.117 -0.144 0.000 1.141 565 I CA 0.699 62.000 61.300 0.002 0.000 1.364 565 I CB -1.385 36.427 38.000 -0.313 0.000 1.447 565 I HN 0.315 nan 8.210 nan 0.000 0.571 566 T N 4.604 119.198 114.554 0.067 0.000 3.068 566 T HA 0.680 5.031 4.350 0.001 0.000 0.364 566 T C -0.599 174.211 174.700 0.184 0.000 1.161 566 T CA -0.634 61.491 62.100 0.042 0.000 1.155 566 T CB 0.262 69.204 68.868 0.123 0.000 1.060 566 T HN 0.334 nan 8.240 nan 0.000 0.513 567 F N -1.132 118.834 119.950 0.026 0.000 2.713 567 F HA 0.884 5.411 4.527 0.000 0.000 0.311 567 F C -0.717 175.056 175.800 -0.045 0.000 1.141 567 F CA -1.206 56.785 58.000 -0.014 0.000 0.939 567 F CB 0.869 39.802 39.000 -0.110 0.000 1.325 567 F HN 0.475 nan 8.300 nan 0.000 0.453 568 T N -2.016 112.727 114.554 0.314 0.000 2.838 568 T HA 0.337 4.687 4.350 0.001 0.000 0.292 568 T C 0.325 175.134 174.700 0.181 0.000 1.113 568 T CA -0.459 61.783 62.100 0.238 0.000 1.008 568 T CB 1.907 70.907 68.868 0.220 0.000 1.259 568 T HN 0.746 nan 8.240 nan 0.000 0.520 569 Q N 0.304 120.266 119.800 0.269 0.000 2.061 569 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 569 Q C 2.084 178.191 176.000 0.179 0.000 0.984 569 Q CA 2.703 58.669 55.803 0.272 0.000 0.846 569 Q CB -0.948 27.966 28.738 0.294 0.000 0.902 569 Q HN 0.964 nan 8.270 nan 0.000 0.421 570 H N -0.555 118.594 119.070 0.132 0.000 2.394 570 H HA -0.186 4.371 4.556 0.001 0.000 0.297 570 H C 1.655 177.010 175.328 0.045 0.000 1.113 570 H CA 2.396 58.492 56.048 0.080 0.000 1.277 570 H CB -0.264 29.538 29.762 0.067 0.000 1.370 570 H HN 0.416 nan 8.280 nan 0.000 0.506 571 Q N -0.762 118.735 119.800 -0.504 0.000 2.049 571 Q HA -0.048 4.292 4.340 0.001 0.000 0.198 571 Q C 2.458 178.362 176.000 -0.161 0.000 0.971 571 Q CA 1.186 56.697 55.803 -0.486 0.000 0.833 571 Q CB -0.147 28.295 28.738 -0.493 0.000 0.896 571 Q HN 0.366 nan 8.270 nan 0.000 0.434 572 M N 0.841 120.532 119.600 0.152 0.000 2.345 572 M HA -0.247 4.234 4.480 0.001 0.000 0.253 572 M C -1.166 175.189 176.300 0.091 0.000 1.068 572 M CA 2.329 57.776 55.300 0.245 0.000 1.069 572 M CB -1.105 31.534 32.600 0.064 0.000 1.292 572 M HN 0.024 nan 8.290 nan 0.000 0.430 573 P HA -0.191 nan 4.420 nan 0.000 0.217 573 P C 1.766 179.042 177.300 -0.039 0.000 1.148 573 P CA 1.369 64.449 63.100 -0.034 0.000 0.834 573 P CB -0.208 31.468 31.700 -0.041 0.000 0.783 574 L N -3.044 118.128 121.223 -0.084 0.000 2.209 574 L HA 0.010 4.350 4.340 0.001 0.000 0.207 574 L C 1.986 178.783 176.870 -0.122 0.000 1.094 574 L CA 0.947 55.708 54.840 -0.131 0.000 0.790 574 L CB -0.437 41.492 42.059 -0.217 0.000 0.932 574 L HN -0.173 nan 8.230 nan 0.000 0.447 575 F N 0.369 120.233 119.950 -0.144 0.000 2.250 575 F HA -0.174 4.353 4.527 0.001 0.000 0.301 575 F C 2.579 178.303 175.800 -0.126 0.000 1.077 575 F CA 1.180 59.076 58.000 -0.172 0.000 1.348 575 F CB -0.399 38.418 39.000 -0.305 0.000 1.040 575 F HN -0.002 nan 8.300 nan 0.000 0.509 576 R N 0.245 120.793 120.500 0.079 0.000 2.075 576 R HA -0.174 4.167 4.340 0.001 0.000 0.230 576 R C 2.172 178.502 176.300 0.050 0.000 1.140 576 R CA 1.709 57.828 56.100 0.030 0.000 0.928 576 R CB -0.394 29.905 30.300 -0.002 0.000 0.834 576 R HN 0.080 nan 8.270 nan 0.000 0.429 577 K N 0.955 121.379 120.400 0.041 0.000 1.991 577 K HA -0.149 4.172 4.320 0.001 0.000 0.212 577 K C 1.977 178.655 176.600 0.129 0.000 1.049 577 K CA 1.647 57.976 56.287 0.071 0.000 0.932 577 K CB -0.197 32.330 32.500 0.045 0.000 0.717 577 K HN 0.079 nan 8.250 nan 0.000 0.441 578 K N 0.198 120.658 120.400 0.099 0.000 2.034 578 K HA -0.226 4.095 4.320 0.001 0.000 0.214 578 K C 2.218 178.971 176.600 0.255 0.000 1.051 578 K CA 1.976 58.352 56.287 0.148 0.000 0.931 578 K CB -0.272 32.268 32.500 0.066 0.000 0.715 578 K HN 0.189 nan 8.250 nan 0.000 0.446 579 M N 1.101 120.827 119.600 0.211 0.000 2.144 579 M HA -0.190 4.291 4.480 0.001 0.000 0.260 579 M C 2.248 178.700 176.300 0.253 0.000 1.067 579 M CA 1.705 57.153 55.300 0.246 0.000 1.095 579 M CB -0.194 32.466 32.600 0.101 0.000 1.365 579 M HN 0.189 nan 8.290 nan 0.000 0.406 580 V N -1.684 118.352 119.914 0.204 0.000 2.427 580 V HA -0.259 3.861 4.120 0.001 0.000 0.248 580 V C 1.775 177.995 176.094 0.210 0.000 1.051 580 V CA 1.846 64.251 62.300 0.175 0.000 1.048 580 V CB -1.176 30.721 31.823 0.124 0.000 0.666 580 V HN 0.753 nan 8.190 nan 0.000 0.456 581 W N 1.878 123.258 121.300 0.132 0.000 2.352 581 W HA -0.137 4.524 4.660 0.000 0.000 0.322 581 W C 2.645 179.293 176.519 0.214 0.000 1.208 581 W CA 2.516 59.975 57.345 0.189 0.000 1.286 581 W CB -0.182 29.360 29.460 0.137 0.000 1.167 581 W HN 0.420 nan 8.180 nan 0.000 0.469 582 E N -0.126 120.472 120.200 0.664 0.000 2.219 582 E HA -0.275 4.076 4.350 0.001 0.000 0.198 582 E C 2.044 178.767 176.600 0.206 0.000 0.998 582 E CA 1.541 58.225 56.400 0.473 0.000 0.818 582 E CB -0.672 29.220 29.700 0.320 0.000 0.741 582 E HN 0.446 nan 8.360 nan 0.000 0.477 583 I N 0.388 121.082 120.570 0.207 0.000 2.852 583 I HA -0.127 4.043 4.170 0.001 0.000 0.264 583 I C 1.948 178.175 176.117 0.184 0.000 1.179 583 I CA 0.320 61.736 61.300 0.193 0.000 1.480 583 I CB 0.243 38.420 38.000 0.295 0.000 1.111 583 I HN 0.108 nan 8.210 nan 0.000 0.441 584 L N -0.152 121.085 121.223 0.023 0.000 1.982 584 L HA -0.211 4.130 4.340 0.001 0.000 0.206 584 L C 2.531 179.245 176.870 -0.260 0.000 1.078 584 L CA 1.238 55.985 54.840 -0.155 0.000 0.749 584 L CB -0.990 40.846 42.059 -0.372 0.000 0.894 584 L HN 0.285 nan 8.230 nan 0.000 0.436 585 H N 0.414 119.244 119.070 -0.400 0.000 2.456 585 H HA -0.142 4.414 4.556 0.001 0.000 0.296 585 H C 0.822 176.053 175.328 -0.162 0.000 1.079 585 H CA 1.210 57.026 56.048 -0.386 0.000 1.322 585 H CB 0.145 29.442 29.762 -0.775 0.000 1.388 585 H HN 0.450 nan 8.280 nan 0.000 0.538 586 Q N -0.703 119.102 119.800 0.007 0.000 2.385 586 Q HA -0.226 4.114 4.340 0.001 0.000 0.215 586 Q C 0.377 176.394 176.000 0.028 0.000 0.671 586 Q CA 0.616 56.413 55.803 -0.011 0.000 1.335 586 Q CB -1.435 27.298 28.738 -0.008 0.000 1.425 586 Q HN 0.475 nan 8.270 nan 0.000 0.781 587 Q N 1.374 121.243 119.800 0.116 0.000 2.534 587 Q HA 0.358 4.698 4.340 0.001 0.000 0.223 587 Q C -0.669 175.469 176.000 0.231 0.000 1.239 587 Q CA -0.125 55.797 55.803 0.198 0.000 0.936 587 Q CB 0.238 29.181 28.738 0.342 0.000 1.457 587 Q HN 0.305 nan 8.270 nan 0.000 0.547 588 L N 5.836 127.110 121.223 0.085 0.000 2.433 588 L HA 0.161 4.501 4.340 0.001 0.000 0.275 588 L C -0.215 176.690 176.870 0.057 0.000 1.128 588 L CA -0.141 54.716 54.840 0.028 0.000 0.875 588 L CB 0.245 42.242 42.059 -0.103 0.000 1.171 588 L HN 0.575 nan 8.230 nan 0.000 0.463 589 L N 0.000 121.268 121.223 0.076 0.000 2.949 589 L HA 0.000 4.340 4.340 0.001 0.000 0.249 589 L CA 0.000 54.861 54.840 0.035 0.000 0.813 589 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 589 L HN 0.000 nan 8.230 nan 0.000 0.502