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 3gin_1_A DATA FIRST_RESID 370 DATA SEQUENCE PVSKIFFEQG TYQCLENCGT VALTIIRRGG DLTNTVFVDF RTEDGTANAG DATA SEQUENCE SDYEFTEGTV VFKPGETQKE IRVGIIDDDI FEEDKNFLVH LSNVKVXXXX DATA SEQUENCE XXXXXXXXXX XXALACLGSP STATVTIFDD DH 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 370 P HA 0.000 nan 4.420 nan 0.000 0.216 370 P C 0.000 177.298 177.300 -0.003 0.000 1.155 370 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 370 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 371 V N 1.016 120.928 119.914 -0.003 0.000 2.384 371 V HA 0.420 4.540 4.120 0.001 0.000 0.287 371 V C 0.724 176.815 176.094 -0.005 0.000 1.020 371 V CA -0.379 61.920 62.300 -0.002 0.000 0.850 371 V CB 1.748 33.573 31.823 0.003 0.000 0.987 371 V HN 0.663 nan 8.190 nan 0.000 0.436 372 S N 5.110 120.800 115.700 -0.016 0.000 2.531 372 S HA 0.314 4.785 4.470 0.001 0.000 0.279 372 S C 0.053 174.645 174.600 -0.013 0.000 1.305 372 S CA -0.408 57.771 58.200 -0.035 0.000 1.058 372 S CB 0.267 63.420 63.200 -0.078 0.000 0.899 372 S HN 0.537 nan 8.310 nan 0.000 0.493 373 K N 2.781 123.196 120.400 0.024 0.000 2.182 373 K HA 0.492 4.813 4.320 0.001 0.000 0.262 373 K C -0.711 175.944 176.600 0.091 0.000 0.957 373 K CA -0.601 55.753 56.287 0.111 0.000 0.842 373 K CB 1.345 33.961 32.500 0.194 0.000 1.099 373 K HN 0.398 nan 8.250 nan 0.000 0.438 374 I N 4.594 125.206 120.570 0.071 0.000 2.406 374 I HA 0.481 4.652 4.170 0.001 0.000 0.290 374 I C -0.365 175.800 176.117 0.081 0.000 0.999 374 I CA -0.834 60.408 61.300 -0.097 0.000 1.124 374 I CB 0.345 38.282 38.000 -0.106 0.000 1.289 374 I HN 0.528 nan 8.210 nan 0.000 0.441 375 F N 3.593 123.470 119.950 -0.121 0.000 2.741 375 F HA 0.582 5.110 4.527 0.002 0.000 0.311 375 F C -1.419 174.327 175.800 -0.091 0.000 1.149 375 F CA -1.526 56.419 58.000 -0.090 0.000 0.930 375 F CB 0.755 39.753 39.000 -0.003 0.000 1.312 375 F HN 0.086 nan 8.300 nan 0.000 0.450 376 F N 1.807 121.902 119.950 0.242 0.000 2.484 376 F HA 0.230 4.756 4.527 -0.001 0.000 0.360 376 F C 1.839 177.782 175.800 0.238 0.000 1.101 376 F CA 0.117 58.224 58.000 0.179 0.000 1.251 376 F CB 1.186 40.312 39.000 0.209 0.000 1.132 376 F HN 0.876 nan 8.300 nan 0.000 0.570 377 E N 1.686 122.100 120.200 0.356 0.000 2.118 377 E HA -0.202 4.148 4.350 0.001 0.000 0.195 377 E C 0.039 176.766 176.600 0.212 0.000 0.992 377 E CA 1.093 57.649 56.400 0.261 0.000 0.804 377 E CB 0.211 30.027 29.700 0.193 0.000 0.741 377 E HN 0.729 nan 8.360 nan 0.000 0.458 378 Q N -2.440 117.450 119.800 0.151 0.000 2.423 378 Q HA 0.461 4.802 4.340 0.001 0.000 0.278 378 Q C 0.518 176.454 176.000 -0.105 0.000 1.097 378 Q CA -0.303 55.452 55.803 -0.080 0.000 0.809 378 Q CB 1.567 30.108 28.738 -0.328 0.000 1.391 378 Q HN 0.021 nan 8.270 nan 0.000 0.428 379 G N 0.848 109.587 108.800 -0.101 0.000 2.712 379 G HA2 0.069 4.029 3.960 0.001 0.000 0.212 379 G HA3 0.069 4.029 3.960 0.001 0.000 0.212 379 G C -0.038 174.756 174.900 -0.175 0.000 1.142 379 G CA 0.516 45.573 45.100 -0.072 0.000 0.789 379 G HN 0.512 nan 8.290 nan 0.000 0.535 380 T N -0.227 114.143 114.554 -0.308 0.000 2.881 380 T HA 0.572 4.922 4.350 0.001 0.000 0.290 380 T C -1.672 172.740 174.700 -0.479 0.000 1.000 380 T CA -0.303 61.630 62.100 -0.280 0.000 0.978 380 T CB 1.823 70.588 68.868 -0.173 0.000 0.997 380 T HN 0.080 nan 8.240 nan 0.000 0.443 381 Y N 1.119 121.314 120.300 -0.176 0.000 2.570 381 Y HA 0.638 5.186 4.550 -0.002 0.000 0.345 381 Y C 0.371 176.220 175.900 -0.086 0.000 1.014 381 Y CA -1.024 56.995 58.100 -0.135 0.000 1.063 381 Y CB 2.009 40.358 38.460 -0.186 0.000 1.272 381 Y HN 0.464 nan 8.280 nan 0.000 0.477 382 Q N 1.485 121.375 119.800 0.150 0.000 2.421 382 Q HA 0.778 5.119 4.340 0.001 0.000 0.280 382 Q C -1.525 174.575 176.000 0.167 0.000 1.085 382 Q CA -0.968 54.947 55.803 0.187 0.000 0.807 382 Q CB 2.948 31.808 28.738 0.203 0.000 1.405 382 Q HN 0.849 nan 8.270 nan 0.000 0.419 383 C N -1.195 118.240 119.300 0.225 0.000 3.311 383 C HA 0.646 5.106 4.460 0.001 0.000 0.325 383 C C -0.731 174.402 174.990 0.239 0.000 1.352 383 C CA -1.152 57.970 59.018 0.174 0.000 1.308 383 C CB 0.007 27.823 27.740 0.127 0.000 1.619 383 C HN 0.887 nan 8.230 nan 0.000 0.469 384 L N 1.721 123.043 121.223 0.166 0.000 2.452 384 L HA 0.263 4.604 4.340 0.001 0.000 0.267 384 L C 1.866 178.828 176.870 0.153 0.000 1.188 384 L CA 0.151 55.095 54.840 0.174 0.000 0.821 384 L CB 0.390 42.515 42.059 0.110 0.000 1.102 384 L HN 0.885 nan 8.230 nan 0.000 0.470 385 E N 1.279 121.571 120.200 0.153 0.000 2.171 385 E HA -0.250 4.101 4.350 0.001 0.000 0.197 385 E C 1.122 177.782 176.600 0.100 0.000 0.997 385 E CA 1.546 58.022 56.400 0.126 0.000 0.810 385 E CB 0.007 29.778 29.700 0.119 0.000 0.738 385 E HN 0.676 nan 8.360 nan 0.000 0.467 386 N N 0.390 119.142 118.700 0.088 0.000 2.322 386 N HA -0.067 4.673 4.740 0.001 0.000 0.194 386 N C 1.622 177.168 175.510 0.060 0.000 1.126 386 N CA 0.627 53.717 53.050 0.067 0.000 0.845 386 N CB -0.777 37.744 38.487 0.057 0.000 0.976 386 N HN 0.239 nan 8.380 nan 0.000 0.475 387 C N -2.257 117.085 119.300 0.070 0.000 2.449 387 C HA 0.444 4.905 4.460 0.001 0.000 0.283 387 C C 1.969 176.990 174.990 0.051 0.000 1.453 387 C CA 0.183 59.237 59.018 0.059 0.000 1.779 387 C CB -1.455 26.326 27.740 0.068 0.000 1.779 387 C HN 0.597 nan 8.230 nan 0.000 0.546 388 G N 0.977 109.810 108.800 0.055 0.000 4.655 388 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 388 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 388 G C 0.389 175.319 174.900 0.049 0.000 1.403 388 G CA 1.354 46.482 45.100 0.046 0.000 0.931 388 G HN 1.777 nan 8.290 nan 0.000 0.654 389 T N -2.723 111.856 114.554 0.043 0.000 2.900 389 T HA 0.679 5.030 4.350 0.001 0.000 0.303 389 T C -0.786 173.934 174.700 0.034 0.000 1.142 389 T CA 0.189 62.315 62.100 0.042 0.000 1.007 389 T CB 2.337 71.219 68.868 0.024 0.000 1.156 389 T HN 1.586 nan 8.240 nan 0.000 0.490 390 V N 1.925 121.857 119.914 0.031 0.000 2.427 390 V HA 0.786 4.907 4.120 0.001 0.000 0.286 390 V C 0.278 176.315 176.094 -0.095 0.000 1.034 390 V CA -0.433 61.858 62.300 -0.015 0.000 0.893 390 V CB 0.678 32.498 31.823 -0.005 0.000 0.982 390 V HN 1.380 nan 8.190 nan 0.000 0.452 391 A N 7.155 129.898 122.820 -0.129 0.000 2.301 391 A HA 0.845 5.165 4.320 0.001 0.000 0.312 391 A C -1.039 176.305 177.584 -0.400 0.000 1.182 391 A CA -0.464 51.463 52.037 -0.183 0.000 0.826 391 A CB 0.708 19.650 19.000 -0.096 0.000 1.134 391 A HN 0.796 nan 8.150 nan 0.000 0.501 392 L N 1.246 122.212 121.223 -0.429 0.000 2.381 392 L HA 0.559 4.900 4.340 0.001 0.000 0.268 392 L C 0.053 176.826 176.870 -0.162 0.000 0.997 392 L CA -0.008 54.452 54.840 -0.634 0.000 0.818 392 L CB 2.635 44.312 42.059 -0.637 0.000 1.310 392 L HN 0.664 nan 8.230 nan 0.000 0.416 393 T N 3.382 117.980 114.554 0.074 0.000 2.779 393 T HA 0.644 4.994 4.350 0.001 0.000 0.280 393 T C -0.160 174.653 174.700 0.188 0.000 0.987 393 T CA -0.254 61.920 62.100 0.122 0.000 0.966 393 T CB 0.741 69.683 68.868 0.122 0.000 0.933 393 T HN 0.255 nan 8.240 nan 0.000 0.442 394 I N 4.300 124.891 120.570 0.034 0.000 2.336 394 I HA 0.376 4.546 4.170 0.001 0.000 0.292 394 I C -0.205 175.921 176.117 0.016 0.000 0.991 394 I CA -0.971 60.291 61.300 -0.064 0.000 1.227 394 I CB 0.996 38.942 38.000 -0.089 0.000 1.366 394 I HN 0.323 nan 8.210 nan 0.000 0.466 395 I N 5.871 126.255 120.570 -0.310 0.000 2.428 395 I HA 0.375 4.545 4.170 0.001 0.000 0.296 395 I C 0.215 175.859 176.117 -0.789 0.000 0.985 395 I CA -0.484 60.510 61.300 -0.509 0.000 1.260 395 I CB 1.457 38.971 38.000 -0.810 0.000 1.389 395 I HN 0.664 nan 8.210 nan 0.000 0.484 396 R N 5.654 125.695 120.500 -0.766 0.000 2.387 396 R HA 0.650 4.991 4.340 0.001 0.000 0.314 396 R C -0.879 175.192 176.300 -0.381 0.000 0.958 396 R CA -0.665 54.968 56.100 -0.778 0.000 0.846 396 R CB 1.508 31.119 30.300 -1.148 0.000 1.147 396 R HN 0.776 nan 8.270 nan 0.000 0.447 397 R N 3.068 123.458 120.500 -0.185 0.000 2.604 397 R HA 0.554 4.894 4.340 0.001 0.000 0.281 397 R C -1.252 175.056 176.300 0.014 0.000 1.020 397 R CA 0.275 56.369 56.100 -0.010 0.000 0.899 397 R CB 1.976 32.388 30.300 0.187 0.000 1.205 397 R HN 0.933 nan 8.270 nan 0.000 0.450 398 G N 1.263 110.060 108.800 -0.005 0.000 2.707 398 G HA2 0.309 4.269 3.960 0.001 0.000 0.686 398 G HA3 0.309 4.269 3.960 0.001 0.000 0.686 398 G C 0.271 175.156 174.900 -0.025 0.000 1.315 398 G CA -0.405 44.692 45.100 -0.005 0.000 0.832 398 G HN 1.501 nan 8.290 nan 0.000 0.573 399 G N -0.052 108.738 108.800 -0.017 0.000 2.601 399 G HA2 0.178 4.138 3.960 0.001 0.000 0.261 399 G HA3 0.178 4.138 3.960 0.001 0.000 0.261 399 G C -0.016 174.870 174.900 -0.024 0.000 1.289 399 G CA 1.187 46.274 45.100 -0.020 0.000 0.920 399 G HN 2.036 nan 8.290 nan 0.000 0.571 400 D N 0.825 121.211 120.400 -0.024 0.000 2.411 400 D HA 0.394 5.034 4.640 0.001 0.000 0.225 400 D C 1.819 178.101 176.300 -0.031 0.000 1.156 400 D CA -0.359 53.628 54.000 -0.021 0.000 0.874 400 D CB 0.199 40.991 40.800 -0.013 0.000 1.034 400 D HN 0.404 nan 8.370 nan 0.000 0.502 401 L N 2.742 123.944 121.223 -0.034 0.000 2.633 401 L HA -0.089 4.251 4.340 0.001 0.000 0.235 401 L C 2.197 179.051 176.870 -0.027 0.000 1.163 401 L CA 0.970 55.785 54.840 -0.041 0.000 0.859 401 L CB -0.488 41.550 42.059 -0.036 0.000 0.973 401 L HN 0.442 nan 8.230 nan 0.000 0.451 402 T N -4.739 109.803 114.554 -0.019 0.000 3.088 402 T HA 0.005 4.356 4.350 0.001 0.000 0.259 402 T C 0.786 175.478 174.700 -0.014 0.000 1.122 402 T CA -0.183 61.909 62.100 -0.013 0.000 1.095 402 T CB -0.452 68.411 68.868 -0.007 0.000 0.930 402 T HN 0.301 nan 8.240 nan 0.000 0.508 403 N N 1.274 119.962 118.700 -0.020 0.000 2.444 403 N HA 0.295 5.035 4.740 0.001 0.000 0.255 403 N C -0.739 174.745 175.510 -0.043 0.000 1.255 403 N CA -0.073 52.964 53.050 -0.022 0.000 0.933 403 N CB 0.618 39.093 38.487 -0.020 0.000 1.143 403 N HN 0.081 nan 8.380 nan 0.000 0.453 404 T N 1.151 115.668 114.554 -0.063 0.000 2.799 404 T HA 0.379 4.730 4.350 0.001 0.000 0.286 404 T C -0.398 174.165 174.700 -0.227 0.000 0.973 404 T CA -0.497 61.504 62.100 -0.165 0.000 1.035 404 T CB 0.868 69.612 68.868 -0.206 0.000 0.932 404 T HN 0.035 nan 8.240 nan 0.000 0.469 405 V N 4.295 124.053 119.914 -0.260 0.000 2.540 405 V HA 0.560 4.681 4.120 0.001 0.000 0.302 405 V C -0.930 175.014 176.094 -0.250 0.000 1.035 405 V CA -0.917 61.295 62.300 -0.146 0.000 0.873 405 V CB 1.397 33.200 31.823 -0.033 0.000 0.992 405 V HN 0.789 nan 8.190 nan 0.000 0.428 406 F N 3.499 123.523 119.950 0.124 0.000 2.458 406 F HA 0.742 5.271 4.527 0.003 0.000 0.336 406 F C -0.020 175.851 175.800 0.118 0.000 1.114 406 F CA -0.868 57.198 58.000 0.110 0.000 0.987 406 F CB 2.013 41.053 39.000 0.066 0.000 1.130 406 F HN 0.282 nan 8.300 nan 0.000 0.458 407 V N 3.693 123.787 119.914 0.300 0.000 2.623 407 V HA 0.420 4.541 4.120 0.001 0.000 0.304 407 V C -1.099 175.124 176.094 0.215 0.000 1.054 407 V CA -0.568 61.867 62.300 0.225 0.000 0.882 407 V CB 1.674 33.616 31.823 0.197 0.000 1.002 407 V HN 0.652 nan 8.190 nan 0.000 0.424 408 D N 5.535 126.036 120.400 0.168 0.000 2.339 408 D HA 0.493 5.134 4.640 0.001 0.000 0.245 408 D C -0.464 175.964 176.300 0.213 0.000 1.115 408 D CA 0.575 54.652 54.000 0.127 0.000 0.917 408 D CB 1.246 42.081 40.800 0.058 0.000 1.192 408 D HN 0.543 nan 8.370 nan 0.000 0.428 409 F N -1.054 118.938 119.950 0.070 0.000 2.599 409 F HA 0.731 5.260 4.527 0.003 0.000 0.311 409 F C -0.870 174.979 175.800 0.082 0.000 1.076 409 F CA -1.136 56.920 58.000 0.094 0.000 0.937 409 F CB 1.828 40.881 39.000 0.088 0.000 1.282 409 F HN 0.172 nan 8.300 nan 0.000 0.460 410 R N 1.503 122.152 120.500 0.249 0.000 2.633 410 R HA 0.355 4.696 4.340 0.001 0.000 0.255 410 R C -1.431 175.002 176.300 0.221 0.000 1.106 410 R CA -0.392 55.764 56.100 0.093 0.000 0.959 410 R CB 1.995 32.366 30.300 0.119 0.000 1.259 410 R HN 1.097 nan 8.270 nan 0.000 0.453 411 T N -0.157 114.474 114.554 0.127 0.000 2.899 411 T HA 0.341 4.692 4.350 0.001 0.000 0.295 411 T C -0.040 174.865 174.700 0.341 0.000 1.033 411 T CA -0.552 61.680 62.100 0.219 0.000 1.084 411 T CB 1.598 70.580 68.868 0.190 0.000 0.979 411 T HN 0.567 nan 8.240 nan 0.000 0.532 412 E N 0.640 121.032 120.200 0.321 0.000 2.308 412 E HA 0.231 4.582 4.350 0.001 0.000 0.275 412 E C -1.366 175.439 176.600 0.342 0.000 0.890 412 E CA -0.835 55.778 56.400 0.355 0.000 0.754 412 E CB 1.529 31.479 29.700 0.416 0.000 1.207 412 E HN 0.637 nan 8.360 nan 0.000 0.426 413 D N 2.284 122.898 120.400 0.357 0.000 2.455 413 D HA 0.154 4.795 4.640 0.001 0.000 0.241 413 D C 0.450 176.892 176.300 0.236 0.000 1.138 413 D CA 0.490 54.697 54.000 0.344 0.000 0.877 413 D CB 1.424 42.370 40.800 0.242 0.000 1.187 413 D HN 0.588 nan 8.370 nan 0.000 0.451 414 G N 0.411 109.345 108.800 0.223 0.000 3.380 414 G HA2 0.066 4.026 3.960 0.001 0.000 0.188 414 G HA3 0.066 4.026 3.960 0.001 0.000 0.188 414 G C 1.123 176.095 174.900 0.121 0.000 1.892 414 G CA 0.395 45.574 45.100 0.131 0.000 0.912 414 G HN 0.488 nan 8.290 nan 0.000 0.609 415 T N -1.496 113.112 114.554 0.090 0.000 3.067 415 T HA 0.445 4.795 4.350 0.001 0.000 0.261 415 T C 1.095 175.852 174.700 0.095 0.000 1.110 415 T CA 0.873 63.012 62.100 0.065 0.000 1.113 415 T CB -0.108 68.772 68.868 0.020 0.000 0.917 415 T HN 0.630 nan 8.240 nan 0.000 0.499 416 A N 1.952 124.873 122.820 0.168 0.000 2.331 416 A HA 0.623 4.944 4.320 0.001 0.000 0.283 416 A C -0.189 177.579 177.584 0.307 0.000 1.142 416 A CA -0.823 51.357 52.037 0.239 0.000 0.812 416 A CB 0.284 19.497 19.000 0.354 0.000 1.074 416 A HN 0.411 nan 8.150 nan 0.000 0.497 417 N N 0.781 119.559 118.700 0.129 0.000 2.321 417 N HA 0.520 5.261 4.740 0.001 0.000 0.299 417 N C -0.192 175.064 175.510 -0.425 0.000 1.048 417 N CA -0.135 52.893 53.050 -0.037 0.000 0.836 417 N CB 1.956 40.420 38.487 -0.038 0.000 1.269 417 N HN 0.803 nan 8.380 nan 0.000 0.486 418 A N 0.422 122.836 122.820 -0.677 0.000 2.498 418 A HA 0.462 4.782 4.320 0.001 0.000 0.239 418 A C 1.338 178.677 177.584 -0.408 0.000 1.068 418 A CA 0.837 52.348 52.037 -0.876 0.000 0.766 418 A CB -0.461 18.259 19.000 -0.466 0.000 1.003 418 A HN 1.006 nan 8.150 nan 0.000 0.497 419 G N 0.196 108.793 108.800 -0.338 0.000 2.179 419 G HA2 -0.224 3.737 3.960 0.001 0.000 0.260 419 G HA3 -0.224 3.737 3.960 0.001 0.000 0.260 419 G C 0.862 175.675 174.900 -0.145 0.000 0.977 419 G CA 1.283 46.275 45.100 -0.179 0.000 0.641 419 G HN 2.040 nan 8.290 nan 0.000 0.533 420 S N -1.720 113.872 115.700 -0.179 0.000 3.552 420 S HA 0.186 4.657 4.470 0.001 0.000 0.251 420 S C 1.188 175.748 174.600 -0.067 0.000 1.119 420 S CA 1.165 59.304 58.200 -0.101 0.000 0.830 420 S CB 0.211 63.359 63.200 -0.086 0.000 0.946 420 S HN 0.142 nan 8.310 nan 0.000 0.470 421 D N -0.104 120.248 120.400 -0.080 0.000 2.422 421 D HA 0.271 4.912 4.640 0.001 0.000 0.218 421 D C 0.020 176.364 176.300 0.074 0.000 1.047 421 D CA 0.459 54.478 54.000 0.032 0.000 0.885 421 D CB 0.940 41.813 40.800 0.122 0.000 1.035 421 D HN 0.649 nan 8.370 nan 0.000 0.502 422 Y N -0.518 119.695 120.300 -0.145 0.000 2.638 422 Y HA 0.513 5.064 4.550 0.001 0.000 0.335 422 Y C -1.249 174.541 175.900 -0.183 0.000 1.155 422 Y CA -1.299 56.657 58.100 -0.240 0.000 1.046 422 Y CB 0.773 38.852 38.460 -0.635 0.000 1.303 422 Y HN -0.385 nan 8.280 nan 0.000 0.460 423 E N 2.628 122.803 120.200 -0.042 0.000 2.194 423 E HA 0.191 4.542 4.350 0.001 0.000 0.284 423 E C -1.248 175.378 176.600 0.043 0.000 1.035 423 E CA -0.841 55.534 56.400 -0.042 0.000 0.836 423 E CB 1.175 30.889 29.700 0.024 0.000 1.070 423 E HN 0.595 nan 8.360 nan 0.000 0.401 424 F N 3.288 123.164 119.950 -0.125 0.000 2.604 424 F HA -0.087 4.442 4.527 0.002 0.000 0.393 424 F C -0.298 175.547 175.800 0.074 0.000 1.043 424 F CA 0.725 58.729 58.000 0.007 0.000 1.227 424 F CB 0.415 39.388 39.000 -0.044 0.000 1.016 424 F HN 0.198 nan 8.300 nan 0.000 0.556 425 T N 6.121 120.191 114.554 -0.806 0.000 2.916 425 T HA 0.451 4.801 4.350 0.001 0.000 0.298 425 T C -1.209 173.054 174.700 -0.729 0.000 1.031 425 T CA -0.885 60.901 62.100 -0.525 0.000 0.993 425 T CB 1.809 70.668 68.868 -0.015 0.000 1.045 425 T HN 0.719 nan 8.240 nan 0.000 0.454 426 E N 1.106 120.914 120.200 -0.653 0.000 2.433 426 E HA 0.846 5.197 4.350 0.001 0.000 0.278 426 E C -0.490 175.561 176.600 -0.915 0.000 0.976 426 E CA -1.369 54.551 56.400 -0.800 0.000 0.793 426 E CB 2.044 31.482 29.700 -0.436 0.000 1.311 426 E HN 0.892 nan 8.360 nan 0.000 0.460 427 G N -0.031 108.035 108.800 -1.224 0.000 2.320 427 G HA2 0.429 4.389 3.960 0.001 0.000 0.296 427 G HA3 0.429 4.389 3.960 0.001 0.000 0.296 427 G C -1.435 173.243 174.900 -0.370 0.000 1.306 427 G CA -0.577 44.133 45.100 -0.649 0.000 0.836 427 G HN 0.480 nan 8.290 nan 0.000 0.517 428 T N 0.060 114.598 114.554 -0.025 0.000 2.829 428 T HA 0.636 4.987 4.350 0.001 0.000 0.280 428 T C -0.371 174.450 174.700 0.203 0.000 0.999 428 T CA -0.381 61.793 62.100 0.124 0.000 0.983 428 T CB 1.819 70.754 68.868 0.112 0.000 0.968 428 T HN 0.553 nan 8.240 nan 0.000 0.446 429 V N 3.342 123.379 119.914 0.204 0.000 2.547 429 V HA 0.540 4.661 4.120 0.001 0.000 0.299 429 V C -0.291 175.792 176.094 -0.018 0.000 1.040 429 V CA -0.686 61.635 62.300 0.036 0.000 0.913 429 V CB 1.952 33.724 31.823 -0.085 0.000 0.992 429 V HN 0.705 nan 8.190 nan 0.000 0.449 430 V N 4.574 124.397 119.914 -0.152 0.000 2.409 430 V HA 0.444 4.564 4.120 0.001 0.000 0.291 430 V C -0.711 175.172 176.094 -0.352 0.000 1.020 430 V CA -0.468 61.690 62.300 -0.236 0.000 0.848 430 V CB 1.304 33.029 31.823 -0.162 0.000 0.990 430 V HN 0.671 nan 8.190 nan 0.000 0.430 431 F N 4.179 123.992 119.950 -0.228 0.000 2.377 431 F HA 0.419 4.944 4.527 -0.003 0.000 0.360 431 F C 1.046 176.726 175.800 -0.201 0.000 1.147 431 F CA -0.472 57.421 58.000 -0.178 0.000 1.170 431 F CB 0.427 39.333 39.000 -0.157 0.000 1.339 431 F HN 0.382 nan 8.300 nan 0.000 0.552 432 K N 3.485 123.863 120.400 -0.037 0.000 2.187 432 K HA 0.175 4.496 4.320 0.001 0.000 0.247 432 K C -2.375 174.223 176.600 -0.003 0.000 1.019 432 K CA -1.605 54.654 56.287 -0.046 0.000 0.893 432 K CB -0.064 32.409 32.500 -0.046 0.000 1.025 432 K HN 0.182 nan 8.250 nan 0.000 0.500 433 P HA -0.113 nan 4.420 nan 0.000 0.262 433 P C 0.558 177.860 177.300 0.003 0.000 1.182 433 P CA 1.183 64.279 63.100 -0.007 0.000 0.761 433 P CB 0.377 32.071 31.700 -0.009 0.000 0.795 434 G N 2.287 111.089 108.800 0.003 0.000 2.284 434 G HA2 -0.262 3.699 3.960 0.001 0.000 0.247 434 G HA3 -0.262 3.699 3.960 0.001 0.000 0.247 434 G C 0.037 174.951 174.900 0.024 0.000 1.012 434 G CA -0.261 44.842 45.100 0.006 0.000 0.618 434 G HN 0.563 nan 8.290 nan 0.000 0.521 435 E N 1.105 121.339 120.200 0.057 0.000 2.344 435 E HA 0.429 4.779 4.350 0.001 0.000 0.270 435 E C 1.401 178.114 176.600 0.190 0.000 1.021 435 E CA 0.527 56.997 56.400 0.115 0.000 0.887 435 E CB 0.720 30.495 29.700 0.124 0.000 0.997 435 E HN 0.464 nan 8.360 nan 0.000 0.429 436 T N -0.250 114.387 114.554 0.138 0.000 2.975 436 T HA 0.076 4.427 4.350 0.001 0.000 0.257 436 T C 0.420 175.220 174.700 0.166 0.000 1.003 436 T CA -0.229 61.904 62.100 0.055 0.000 0.932 436 T CB 0.446 69.300 68.868 -0.023 0.000 1.087 436 T HN 0.312 nan 8.240 nan 0.000 0.512 437 Q N 0.781 120.719 119.800 0.229 0.000 2.285 437 Q HA 0.526 4.866 4.340 0.001 0.000 0.269 437 Q C -1.379 174.651 176.000 0.050 0.000 1.030 437 Q CA -0.766 55.129 55.803 0.154 0.000 0.788 437 Q CB 2.499 31.268 28.738 0.051 0.000 1.266 437 Q HN 0.085 nan 8.270 nan 0.000 0.438 438 K N 2.010 122.388 120.400 -0.036 0.000 2.378 438 K HA 0.339 4.659 4.320 0.001 0.000 0.252 438 K C -1.060 175.446 176.600 -0.158 0.000 0.931 438 K CA -0.550 55.595 56.287 -0.237 0.000 0.794 438 K CB 2.851 34.984 32.500 -0.612 0.000 1.181 438 K HN 0.626 nan 8.250 nan 0.000 0.425 439 E N 4.142 124.252 120.200 -0.151 0.000 2.175 439 E HA 0.401 4.752 4.350 0.001 0.000 0.278 439 E C -0.704 175.781 176.600 -0.193 0.000 0.969 439 E CA -0.682 55.637 56.400 -0.135 0.000 0.796 439 E CB 0.900 30.544 29.700 -0.092 0.000 1.104 439 E HN 0.550 nan 8.360 nan 0.000 0.395 440 I N 0.690 121.111 120.570 -0.247 0.000 2.646 440 I HA 0.611 4.782 4.170 0.001 0.000 0.299 440 I C -0.709 175.260 176.117 -0.248 0.000 1.036 440 I CA -1.130 59.964 61.300 -0.344 0.000 1.074 440 I CB 2.012 39.556 38.000 -0.759 0.000 1.258 440 I HN 0.345 nan 8.210 nan 0.000 0.430 441 R N 4.020 124.422 120.500 -0.164 0.000 2.637 441 R HA 0.810 5.151 4.340 0.001 0.000 0.291 441 R C -1.425 174.861 176.300 -0.023 0.000 0.963 441 R CA -1.061 54.988 56.100 -0.086 0.000 0.901 441 R CB 2.788 33.061 30.300 -0.045 0.000 1.160 441 R HN 0.525 nan 8.270 nan 0.000 0.457 442 V N 1.112 121.031 119.914 0.009 0.000 2.588 442 V HA 0.417 4.538 4.120 0.001 0.000 0.304 442 V C 0.368 176.511 176.094 0.082 0.000 1.042 442 V CA -0.945 61.399 62.300 0.074 0.000 0.877 442 V CB 2.028 33.943 31.823 0.152 0.000 0.996 442 V HN 0.965 nan 8.190 nan 0.000 0.425 443 G N 4.968 113.812 108.800 0.074 0.000 2.380 443 G HA2 0.523 4.483 3.960 0.001 0.000 0.262 443 G HA3 0.523 4.483 3.960 0.001 0.000 0.262 443 G C -0.517 174.437 174.900 0.089 0.000 1.243 443 G CA -0.243 44.897 45.100 0.068 0.000 0.865 443 G HN 0.438 nan 8.290 nan 0.000 0.513 444 I N 2.911 123.537 120.570 0.093 0.000 2.378 444 I HA 0.325 4.495 4.170 0.001 0.000 0.291 444 I C 0.150 176.316 176.117 0.081 0.000 0.992 444 I CA -0.789 60.581 61.300 0.116 0.000 1.154 444 I CB 1.642 39.725 38.000 0.138 0.000 1.315 444 I HN 0.299 nan 8.210 nan 0.000 0.448 445 I N 4.870 125.483 120.570 0.072 0.000 2.331 445 I HA 0.192 4.363 4.170 0.001 0.000 0.292 445 I C 0.167 176.318 176.117 0.056 0.000 0.998 445 I CA -0.436 60.892 61.300 0.046 0.000 1.267 445 I CB 1.230 39.239 38.000 0.015 0.000 1.386 445 I HN 0.448 nan 8.210 nan 0.000 0.476 446 D N 5.199 125.630 120.400 0.052 0.000 2.283 446 D HA 0.336 4.977 4.640 0.001 0.000 0.248 446 D C -0.776 175.553 176.300 0.049 0.000 1.072 446 D CA -0.001 54.033 54.000 0.057 0.000 0.929 446 D CB 1.170 42.002 40.800 0.053 0.000 1.182 446 D HN 0.633 nan 8.370 nan 0.000 0.433 447 D N -0.268 120.167 120.400 0.057 0.000 2.798 447 D HA 0.286 4.926 4.640 0.001 0.000 0.308 447 D C -0.585 175.753 176.300 0.064 0.000 1.187 447 D CA -0.472 53.559 54.000 0.052 0.000 1.033 447 D CB 0.395 41.224 40.800 0.048 0.000 1.445 447 D HN 0.140 nan 8.370 nan 0.000 0.550 448 D N -1.042 119.397 120.400 0.065 0.000 2.599 448 D HA 0.272 4.913 4.640 0.001 0.000 0.249 448 D C -0.552 175.807 176.300 0.098 0.000 1.313 448 D CA -0.236 53.810 54.000 0.076 0.000 0.815 448 D CB -0.004 40.831 40.800 0.058 0.000 1.077 448 D HN 0.404 nan 8.370 nan 0.000 0.492 449 I N 1.234 121.863 120.570 0.099 0.000 2.365 449 I HA 0.225 4.395 4.170 0.001 0.000 0.291 449 I C 0.071 176.296 176.117 0.180 0.000 1.004 449 I CA -1.011 60.357 61.300 0.113 0.000 1.311 449 I CB 0.957 38.994 38.000 0.062 0.000 1.401 449 I HN -0.118 nan 8.210 nan 0.000 0.491 450 F N 7.560 127.504 119.950 -0.009 0.000 2.438 450 F HA 0.351 4.878 4.527 0.000 0.000 0.356 450 F C 0.328 176.083 175.800 -0.075 0.000 1.099 450 F CA -0.539 57.425 58.000 -0.059 0.000 1.185 450 F CB -0.017 38.855 39.000 -0.212 0.000 1.115 450 F HN 0.618 nan 8.300 nan 0.000 0.526 451 E N 4.139 124.138 120.200 -0.335 0.000 2.456 451 E HA 0.270 4.620 4.350 0.001 0.000 0.278 451 E C -1.240 175.096 176.600 -0.439 0.000 1.034 451 E CA -1.108 55.013 56.400 -0.465 0.000 0.846 451 E CB 1.147 30.730 29.700 -0.194 0.000 1.460 451 E HN 0.486 nan 8.360 nan 0.000 0.463 452 E N 1.335 121.339 120.200 -0.326 0.000 2.422 452 E HA 0.022 4.372 4.350 0.001 0.000 0.260 452 E C -0.623 175.900 176.600 -0.129 0.000 1.108 452 E CA -0.029 56.246 56.400 -0.207 0.000 0.943 452 E CB 0.177 29.782 29.700 -0.159 0.000 0.961 452 E HN 0.370 nan 8.360 nan 0.000 0.443 453 D N 1.237 121.557 120.400 -0.133 0.000 2.399 453 D HA 0.184 4.824 4.640 0.001 0.000 0.241 453 D C -0.139 176.055 176.300 -0.177 0.000 1.133 453 D CA 0.421 54.293 54.000 -0.214 0.000 0.890 453 D CB 0.593 41.125 40.800 -0.447 0.000 1.201 453 D HN 0.268 nan 8.370 nan 0.000 0.432 454 K N 0.971 121.280 120.400 -0.151 0.000 2.482 454 K HA 0.417 4.738 4.320 0.001 0.000 0.257 454 K C -0.681 175.889 176.600 -0.049 0.000 0.969 454 K CA -1.004 55.246 56.287 -0.061 0.000 0.842 454 K CB 1.764 34.276 32.500 0.020 0.000 1.359 454 K HN 0.427 nan 8.250 nan 0.000 0.441 455 N N 0.621 119.318 118.700 -0.006 0.000 2.380 455 N HA 0.620 5.361 4.740 0.001 0.000 0.290 455 N C -0.999 174.569 175.510 0.098 0.000 1.236 455 N CA -0.781 52.249 53.050 -0.033 0.000 0.780 455 N CB 1.002 39.417 38.487 -0.121 0.000 1.438 455 N HN 0.468 nan 8.380 nan 0.000 0.491 456 F N -2.089 117.764 119.950 -0.161 0.000 2.824 456 F HA 0.813 5.340 4.527 0.000 0.000 0.330 456 F C -1.745 173.913 175.800 -0.236 0.000 1.175 456 F CA -1.306 56.564 58.000 -0.216 0.000 0.974 456 F CB 1.109 39.794 39.000 -0.526 0.000 1.430 456 F HN 0.296 nan 8.300 nan 0.000 0.507 457 L N 1.559 122.746 121.223 -0.060 0.000 2.370 457 L HA 0.790 5.130 4.340 0.001 0.000 0.266 457 L C -1.222 175.538 176.870 -0.184 0.000 1.002 457 L CA -1.206 53.483 54.840 -0.252 0.000 0.818 457 L CB 2.231 44.113 42.059 -0.294 0.000 1.325 457 L HN 0.541 nan 8.230 nan 0.000 0.418 458 V N 1.030 120.774 119.914 -0.284 0.000 2.443 458 V HA 0.409 4.530 4.120 0.001 0.000 0.293 458 V C -0.592 175.515 176.094 0.021 0.000 1.021 458 V CA -0.743 61.523 62.300 -0.057 0.000 0.848 458 V CB 1.150 32.984 31.823 0.018 0.000 0.998 458 V HN 0.574 nan 8.190 nan 0.000 0.424 459 H N 4.688 123.936 119.070 0.296 0.000 2.467 459 H HA 0.604 5.161 4.556 0.001 0.000 0.331 459 H C -0.456 175.058 175.328 0.309 0.000 1.120 459 H CA -0.377 55.846 56.048 0.292 0.000 1.270 459 H CB 2.123 32.005 29.762 0.199 0.000 1.466 459 H HN 0.455 nan 8.280 nan 0.000 0.504 460 L N 1.961 123.410 121.223 0.377 0.000 2.334 460 L HA 0.426 4.766 4.340 0.001 0.000 0.275 460 L C 0.374 177.353 176.870 0.181 0.000 1.036 460 L CA -0.459 54.510 54.840 0.215 0.000 0.807 460 L CB 1.547 43.627 42.059 0.035 0.000 1.231 460 L HN 0.699 nan 8.230 nan 0.000 0.438 461 S N 0.259 116.046 115.700 0.145 0.000 2.636 461 S HA 0.396 4.867 4.470 0.001 0.000 0.268 461 S C -0.444 174.214 174.600 0.096 0.000 1.159 461 S CA -0.871 57.394 58.200 0.108 0.000 0.815 461 S CB 1.390 64.646 63.200 0.093 0.000 1.130 461 S HN 0.648 nan 8.310 nan 0.000 0.471 462 N N -0.223 118.522 118.700 0.075 0.000 2.727 462 N HA -0.133 4.607 4.740 0.001 0.000 0.251 462 N C -0.563 175.005 175.510 0.096 0.000 1.040 462 N CA 0.722 53.813 53.050 0.069 0.000 0.712 462 N CB -1.519 37.000 38.487 0.055 0.000 0.912 462 N HN 0.810 nan 8.380 nan 0.000 0.545 463 V N 1.105 121.077 119.914 0.096 0.000 2.572 463 V HA 0.211 4.332 4.120 0.001 0.000 0.291 463 V C 0.850 177.017 176.094 0.121 0.000 1.039 463 V CA 0.432 62.801 62.300 0.115 0.000 1.055 463 V CB 1.084 32.957 31.823 0.083 0.000 0.969 463 V HN 0.218 nan 8.190 nan 0.000 0.482 464 K N 3.502 124.013 120.400 0.184 0.000 2.501 464 K HA 0.689 5.010 4.320 0.001 0.000 0.252 464 K C -1.298 175.461 176.600 0.264 0.000 0.934 464 K CA -0.653 55.760 56.287 0.210 0.000 0.797 464 K CB 2.554 35.188 32.500 0.223 0.000 1.270 464 K HN 0.405 nan 8.250 nan 0.000 0.431 483 L N 1.600 122.830 121.223 0.011 0.000 2.322 483 L HA 0.841 5.182 4.340 0.001 0.000 0.281 483 L C 0.394 177.269 176.870 0.009 0.000 1.014 483 L CA -0.578 54.270 54.840 0.015 0.000 0.815 483 L CB 1.997 44.064 42.059 0.013 0.000 1.247 483 L HN 1.022 nan 8.230 nan 0.000 0.421 484 A N 2.468 125.297 122.820 0.016 0.000 2.401 484 A HA 0.903 5.224 4.320 0.001 0.000 0.310 484 A C -0.641 176.956 177.584 0.022 0.000 1.075 484 A CA -0.521 51.520 52.037 0.007 0.000 0.746 484 A CB 1.618 20.617 19.000 -0.002 0.000 1.277 484 A HN 0.918 nan 8.150 nan 0.000 0.425 485 C N -0.016 119.297 119.300 0.021 0.000 3.336 485 C HA 0.762 5.223 4.460 0.001 0.000 0.339 485 C C -0.529 174.488 174.990 0.046 0.000 1.468 485 C CA -1.094 57.945 59.018 0.035 0.000 1.287 485 C CB -0.166 27.593 27.740 0.032 0.000 1.682 485 C HN 0.894 nan 8.230 nan 0.000 0.451 486 L N 1.977 123.234 121.223 0.058 0.000 2.456 486 L HA 0.550 4.891 4.340 0.001 0.000 0.272 486 L C 1.065 177.988 176.870 0.087 0.000 1.189 486 L CA 1.137 56.024 54.840 0.080 0.000 0.846 486 L CB 0.293 42.400 42.059 0.080 0.000 1.111 486 L HN 1.075 nan 8.230 nan 0.000 0.475 487 G N 1.230 110.115 108.800 0.141 0.000 2.990 487 G HA2 0.544 4.505 3.960 0.001 0.000 0.208 487 G HA3 0.544 4.505 3.960 0.001 0.000 0.208 487 G C -1.092 173.836 174.900 0.048 0.000 1.334 487 G CA -0.427 44.711 45.100 0.062 0.000 1.024 487 G HN 0.507 nan 8.290 nan 0.000 0.574 488 S N 1.670 117.315 115.700 -0.092 0.000 2.472 488 S HA 0.620 5.091 4.470 0.001 0.000 0.303 488 S C -2.549 172.024 174.600 -0.044 0.000 1.099 488 S CA -0.734 57.441 58.200 -0.040 0.000 1.077 488 S CB 2.055 65.206 63.200 -0.083 0.000 1.031 488 S HN 0.534 nan 8.310 nan 0.000 0.487 489 P HA 0.276 nan 4.420 nan 0.000 0.284 489 P C -0.030 177.471 177.300 0.336 0.000 1.253 489 P CA -0.539 62.683 63.100 0.204 0.000 0.800 489 P CB 1.237 33.054 31.700 0.196 0.000 0.961 490 S N 0.096 115.967 115.700 0.285 0.000 2.554 490 S HA 0.172 4.643 4.470 0.001 0.000 0.226 490 S C 0.340 175.198 174.600 0.430 0.000 0.980 490 S CA -0.166 58.210 58.200 0.293 0.000 0.939 490 S CB -0.350 62.960 63.200 0.184 0.000 0.832 490 S HN 0.417 nan 8.310 nan 0.000 0.486 491 T N 2.390 117.192 114.554 0.413 0.000 2.824 491 T HA 0.767 5.117 4.350 0.001 0.000 0.282 491 T C -0.508 174.272 174.700 0.133 0.000 0.993 491 T CA -0.453 61.835 62.100 0.313 0.000 0.967 491 T CB 1.661 70.670 68.868 0.234 0.000 0.960 491 T HN 0.419 nan 8.240 nan 0.000 0.441 492 A N 2.083 124.766 122.820 -0.228 0.000 2.324 492 A HA 0.779 5.099 4.320 0.001 0.000 0.330 492 A C 0.269 177.639 177.584 -0.358 0.000 1.165 492 A CA -0.717 51.052 52.037 -0.448 0.000 0.813 492 A CB 1.115 19.499 19.000 -1.026 0.000 1.197 492 A HN 0.713 nan 8.150 nan 0.000 0.484 493 T N 1.148 115.540 114.554 -0.269 0.000 2.824 493 T HA 0.563 4.914 4.350 0.001 0.000 0.280 493 T C -0.940 173.551 174.700 -0.348 0.000 0.995 493 T CA -0.345 61.575 62.100 -0.300 0.000 1.009 493 T CB 0.431 69.188 68.868 -0.185 0.000 0.955 493 T HN 0.603 nan 8.240 nan 0.000 0.452 494 V N 5.411 124.974 119.914 -0.585 0.000 2.444 494 V HA 0.439 4.559 4.120 0.001 0.000 0.294 494 V C 0.257 176.080 176.094 -0.451 0.000 1.022 494 V CA -0.806 61.136 62.300 -0.597 0.000 0.850 494 V CB 1.863 33.029 31.823 -1.094 0.000 0.992 494 V HN 1.050 nan 8.190 nan 0.000 0.426 495 T N 6.429 120.860 114.554 -0.205 0.000 2.749 495 T HA 0.615 4.965 4.350 0.001 0.000 0.287 495 T C -0.085 174.566 174.700 -0.082 0.000 0.970 495 T CA -0.096 61.891 62.100 -0.188 0.000 0.980 495 T CB 0.690 69.418 68.868 -0.234 0.000 0.924 495 T HN 0.401 nan 8.240 nan 0.000 0.456 496 I N 3.396 123.920 120.570 -0.077 0.000 2.331 496 I HA 0.362 4.532 4.170 0.001 0.000 0.292 496 I C -0.479 175.580 176.117 -0.096 0.000 0.998 496 I CA -0.641 60.690 61.300 0.051 0.000 1.267 496 I CB 0.621 38.701 38.000 0.134 0.000 1.386 496 I HN 0.484 nan 8.210 nan 0.000 0.476 497 F N 4.271 124.260 119.950 0.066 0.000 2.410 497 F HA 0.204 4.732 4.527 0.001 0.000 0.349 497 F C 0.943 176.796 175.800 0.090 0.000 1.117 497 F CA -0.346 57.696 58.000 0.069 0.000 1.104 497 F CB 0.698 39.731 39.000 0.056 0.000 1.122 497 F HN 0.474 nan 8.300 nan 0.000 0.483 498 D N 3.129 123.665 120.400 0.227 0.000 2.414 498 D HA -0.051 4.590 4.640 0.001 0.000 0.242 498 D C 0.092 176.542 176.300 0.251 0.000 1.129 498 D CA 0.301 54.441 54.000 0.233 0.000 0.885 498 D CB 1.009 41.968 40.800 0.266 0.000 1.198 498 D HN 0.665 nan 8.370 nan 0.000 0.437 499 D N 1.851 122.365 120.400 0.190 0.000 2.440 499 D HA 0.075 4.716 4.640 0.001 0.000 0.216 499 D C -0.295 176.058 176.300 0.088 0.000 1.150 499 D CA -0.282 53.796 54.000 0.129 0.000 0.832 499 D CB 0.372 41.233 40.800 0.101 0.000 0.992 499 D HN 0.199 nan 8.370 nan 0.000 0.502 500 D N -0.019 120.454 120.400 0.122 0.000 2.326 500 D HA 0.450 5.090 4.640 0.001 0.000 0.251 500 D C -0.081 176.135 176.300 -0.140 0.000 1.023 500 D CA -0.010 54.030 54.000 0.067 0.000 0.966 500 D CB 1.470 42.371 40.800 0.167 0.000 1.156 500 D HN 0.074 nan 8.370 nan 0.000 0.494 501 H N 0.000 118.891 119.070 -0.298 0.000 2.539 501 H HA 0.000 4.556 4.556 0.000 0.000 0.296 501 H CA 0.000 55.781 56.048 -0.446 0.000 1.023 501 H CB 0.000 29.063 29.762 -1.165 0.000 1.292 501 H HN 0.000 nan 8.280 nan 0.000 0.496