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_B DATA FIRST_RESID 370 DATA SEQUENCE PVSKIFFEQG TYQCLENCGT VALTIIRRGG DLTNTVFVDF RTEDGTANAG DATA SEQUENCE SDYEFTEGTV VFKPGETQKE IRVGIIDDDI FEEDKNFLVH LSNVKVSXXX DATA SEQUENCE XXXXXXXXXX XXXLACLGSP 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 0.000 177.300 177.300 -0.000 0.000 1.155 370 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 370 P CB 0.000 31.701 31.700 0.001 0.000 0.726 371 V N 0.444 120.358 119.914 -0.000 0.000 2.378 371 V HA 0.529 4.650 4.120 0.001 0.000 0.288 371 V C 0.075 176.169 176.094 -0.001 0.000 1.016 371 V CA -0.130 62.171 62.300 0.002 0.000 0.840 371 V CB 1.841 33.667 31.823 0.006 0.000 0.994 371 V HN 0.410 nan 8.190 nan 0.000 0.431 372 S N 7.464 123.157 115.700 -0.011 0.000 2.531 372 S HA 0.388 4.859 4.470 0.001 0.000 0.279 372 S C -0.266 174.332 174.600 -0.003 0.000 1.305 372 S CA -0.378 57.804 58.200 -0.029 0.000 1.058 372 S CB 0.387 63.540 63.200 -0.077 0.000 0.899 372 S HN 0.655 nan 8.310 nan 0.000 0.493 373 K N 2.762 123.189 120.400 0.043 0.000 2.206 373 K HA 0.471 4.792 4.320 0.001 0.000 0.264 373 K C -0.726 175.977 176.600 0.172 0.000 0.967 373 K CA -0.592 55.778 56.287 0.139 0.000 0.844 373 K CB 1.355 33.963 32.500 0.181 0.000 1.099 373 K HN 0.406 nan 8.250 nan 0.000 0.441 374 I N 4.619 125.268 120.570 0.133 0.000 2.378 374 I HA 0.498 4.668 4.170 0.001 0.000 0.291 374 I C -0.283 175.927 176.117 0.155 0.000 0.992 374 I CA -0.855 60.431 61.300 -0.022 0.000 1.154 374 I CB 0.173 38.142 38.000 -0.051 0.000 1.315 374 I HN 0.520 nan 8.210 nan 0.000 0.448 375 F N 3.476 123.362 119.950 -0.107 0.000 2.719 375 F HA 0.556 5.084 4.527 0.001 0.000 0.309 375 F C -1.418 174.327 175.800 -0.091 0.000 1.138 375 F CA -1.599 56.349 58.000 -0.086 0.000 0.943 375 F CB 0.597 39.598 39.000 0.002 0.000 1.304 375 F HN 0.101 nan 8.300 nan 0.000 0.445 376 F N 1.861 121.950 119.950 0.232 0.000 2.484 376 F HA 0.219 4.746 4.527 0.001 0.000 0.360 376 F C 1.857 177.789 175.800 0.220 0.000 1.101 376 F CA 0.136 58.239 58.000 0.172 0.000 1.251 376 F CB 1.073 40.195 39.000 0.203 0.000 1.132 376 F HN 0.872 nan 8.300 nan 0.000 0.570 377 E N 1.612 122.017 120.200 0.343 0.000 2.160 377 E HA -0.198 4.153 4.350 0.001 0.000 0.195 377 E C 0.009 176.722 176.600 0.189 0.000 0.991 377 E CA 1.020 57.565 56.400 0.241 0.000 0.810 377 E CB 0.233 30.047 29.700 0.190 0.000 0.742 377 E HN 0.735 nan 8.360 nan 0.000 0.466 378 Q N -2.835 117.045 119.800 0.133 0.000 2.416 378 Q HA 0.435 4.776 4.340 0.001 0.000 0.281 378 Q C 0.499 176.426 176.000 -0.121 0.000 1.067 378 Q CA -0.302 55.444 55.803 -0.096 0.000 0.809 378 Q CB 1.352 29.886 28.738 -0.341 0.000 1.418 378 Q HN -0.007 nan 8.270 nan 0.000 0.411 379 G N 0.763 109.494 108.800 -0.115 0.000 2.511 379 G HA2 0.064 4.025 3.960 0.001 0.000 0.217 379 G HA3 0.064 4.025 3.960 0.001 0.000 0.217 379 G C 0.012 174.802 174.900 -0.183 0.000 1.133 379 G CA 0.733 45.781 45.100 -0.087 0.000 0.792 379 G HN 0.507 nan 8.290 nan 0.000 0.539 380 T N -0.505 113.870 114.554 -0.298 0.000 2.916 380 T HA 0.587 4.938 4.350 0.001 0.000 0.298 380 T C -1.743 172.679 174.700 -0.463 0.000 1.031 380 T CA -0.300 61.637 62.100 -0.271 0.000 0.993 380 T CB 1.981 70.749 68.868 -0.167 0.000 1.045 380 T HN 0.070 nan 8.240 nan 0.000 0.454 381 Y N 0.957 121.155 120.300 -0.170 0.000 2.512 381 Y HA 0.594 5.145 4.550 0.001 0.000 0.348 381 Y C 0.290 176.145 175.900 -0.074 0.000 0.990 381 Y CA -1.046 56.979 58.100 -0.126 0.000 1.033 381 Y CB 2.063 40.424 38.460 -0.167 0.000 1.259 381 Y HN 0.452 nan 8.280 nan 0.000 0.461 382 Q N 1.921 121.809 119.800 0.148 0.000 2.413 382 Q HA 0.809 5.150 4.340 0.001 0.000 0.276 382 Q C -1.428 174.672 176.000 0.168 0.000 1.099 382 Q CA -0.991 54.936 55.803 0.207 0.000 0.814 382 Q CB 2.933 31.788 28.738 0.195 0.000 1.379 382 Q HN 0.848 nan 8.270 nan 0.000 0.436 383 C N -1.091 118.354 119.300 0.241 0.000 3.284 383 C HA 0.608 5.069 4.460 0.001 0.000 0.338 383 C C -0.712 174.422 174.990 0.239 0.000 1.237 383 C CA -1.165 57.956 59.018 0.171 0.000 1.276 383 C CB -0.073 27.747 27.740 0.133 0.000 1.601 383 C HN 0.880 nan 8.230 nan 0.000 0.494 384 L N 1.739 123.053 121.223 0.151 0.000 2.452 384 L HA 0.259 4.599 4.340 0.001 0.000 0.267 384 L C 1.880 178.841 176.870 0.152 0.000 1.188 384 L CA 0.218 55.154 54.840 0.160 0.000 0.821 384 L CB 0.482 42.597 42.059 0.093 0.000 1.102 384 L HN 0.974 nan 8.230 nan 0.000 0.470 385 E N 1.450 121.743 120.200 0.155 0.000 2.267 385 E HA -0.219 4.132 4.350 0.001 0.000 0.197 385 E C 1.057 177.719 176.600 0.104 0.000 0.998 385 E CA 1.202 57.682 56.400 0.134 0.000 0.830 385 E CB 0.159 29.937 29.700 0.131 0.000 0.751 385 E HN 0.715 nan 8.360 nan 0.000 0.491 386 N N 0.152 118.905 118.700 0.088 0.000 2.268 386 N HA -0.061 4.680 4.740 0.001 0.000 0.204 386 N C 1.482 177.027 175.510 0.058 0.000 1.124 386 N CA 0.529 53.618 53.050 0.066 0.000 0.838 386 N CB -0.689 37.830 38.487 0.053 0.000 0.994 386 N HN 0.253 nan 8.380 nan 0.000 0.489 387 C N -2.538 116.804 119.300 0.069 0.000 2.472 387 C HA 0.512 4.973 4.460 0.001 0.000 0.278 387 C C 1.906 176.927 174.990 0.050 0.000 1.447 387 C CA 0.317 59.369 59.018 0.058 0.000 1.773 387 C CB -1.241 26.539 27.740 0.067 0.000 1.793 387 C HN 0.582 nan 8.230 nan 0.000 0.544 388 G N 0.994 109.827 108.800 0.056 0.000 4.526 388 G HA2 -0.167 3.794 3.960 0.001 0.000 0.217 388 G HA3 -0.167 3.794 3.960 0.001 0.000 0.217 388 G C 0.316 175.247 174.900 0.052 0.000 1.428 388 G CA 1.142 46.270 45.100 0.047 0.000 0.928 388 G HN 1.632 nan 8.290 nan 0.000 0.639 389 T N -2.494 112.087 114.554 0.046 0.000 2.909 389 T HA 0.695 5.046 4.350 0.001 0.000 0.299 389 T C -0.782 173.940 174.700 0.037 0.000 1.073 389 T CA 0.116 62.242 62.100 0.044 0.000 0.999 389 T CB 2.521 71.402 68.868 0.021 0.000 1.098 389 T HN 1.616 nan 8.240 nan 0.000 0.477 390 V N 1.556 121.492 119.914 0.037 0.000 2.483 390 V HA 0.798 4.919 4.120 0.001 0.000 0.295 390 V C 0.033 176.067 176.094 -0.100 0.000 1.035 390 V CA -0.622 61.669 62.300 -0.014 0.000 0.896 390 V CB 0.850 32.674 31.823 0.002 0.000 0.986 390 V HN 1.386 nan 8.190 nan 0.000 0.447 391 A N 7.353 130.087 122.820 -0.143 0.000 2.274 391 A HA 0.808 5.129 4.320 0.001 0.000 0.309 391 A C -0.999 176.328 177.584 -0.429 0.000 1.226 391 A CA -0.466 51.452 52.037 -0.199 0.000 0.853 391 A CB 0.509 19.445 19.000 -0.106 0.000 1.146 391 A HN 0.778 nan 8.150 nan 0.000 0.518 392 L N 1.564 122.492 121.223 -0.491 0.000 2.334 392 L HA 0.606 4.947 4.340 0.001 0.000 0.273 392 L C 0.392 177.162 176.870 -0.166 0.000 1.013 392 L CA 0.047 54.483 54.840 -0.673 0.000 0.816 392 L CB 2.174 43.865 42.059 -0.613 0.000 1.278 392 L HN 0.612 nan 8.230 nan 0.000 0.431 393 T N 2.992 117.596 114.554 0.083 0.000 2.779 393 T HA 0.629 4.980 4.350 0.001 0.000 0.280 393 T C -0.114 174.690 174.700 0.173 0.000 0.987 393 T CA -0.229 61.941 62.100 0.116 0.000 0.966 393 T CB 0.601 69.546 68.868 0.128 0.000 0.933 393 T HN 0.259 nan 8.240 nan 0.000 0.442 394 I N 4.418 125.001 120.570 0.021 0.000 2.315 394 I HA 0.362 4.533 4.170 0.001 0.000 0.291 394 I C -0.174 175.936 176.117 -0.012 0.000 1.006 394 I CA -0.873 60.378 61.300 -0.081 0.000 1.265 394 I CB 0.888 38.822 38.000 -0.109 0.000 1.387 394 I HN 0.325 nan 8.210 nan 0.000 0.475 395 I N 6.189 126.566 120.570 -0.322 0.000 2.437 395 I HA 0.387 4.558 4.170 0.001 0.000 0.298 395 I C 0.182 175.849 176.117 -0.750 0.000 0.984 395 I CA -0.477 60.511 61.300 -0.519 0.000 1.214 395 I CB 1.524 39.026 38.000 -0.830 0.000 1.365 395 I HN 0.648 nan 8.210 nan 0.000 0.469 396 R N 5.590 125.661 120.500 -0.715 0.000 2.445 396 R HA 0.664 5.004 4.340 0.001 0.000 0.308 396 R C -0.891 175.194 176.300 -0.358 0.000 0.961 396 R CA -0.671 54.985 56.100 -0.740 0.000 0.862 396 R CB 1.643 31.221 30.300 -1.203 0.000 1.144 396 R HN 0.752 nan 8.270 nan 0.000 0.447 397 R N 2.841 123.246 120.500 -0.159 0.000 2.604 397 R HA 0.501 4.842 4.340 0.001 0.000 0.281 397 R C -1.158 175.149 176.300 0.011 0.000 1.020 397 R CA 0.326 56.424 56.100 -0.002 0.000 0.899 397 R CB 1.925 32.340 30.300 0.191 0.000 1.205 397 R HN 0.922 nan 8.270 nan 0.000 0.450 398 G N 1.277 110.074 108.800 -0.005 0.000 2.795 398 G HA2 0.267 4.228 3.960 0.001 0.000 0.664 398 G HA3 0.267 4.228 3.960 0.001 0.000 0.664 398 G C 0.342 175.228 174.900 -0.024 0.000 1.381 398 G CA -0.401 44.696 45.100 -0.005 0.000 0.853 398 G HN 1.576 nan 8.290 nan 0.000 0.545 399 G N -0.378 108.413 108.800 -0.015 0.000 2.601 399 G HA2 0.083 4.044 3.960 0.001 0.000 0.252 399 G HA3 0.083 4.044 3.960 0.001 0.000 0.252 399 G C -0.236 174.652 174.900 -0.020 0.000 1.294 399 G CA 0.787 45.877 45.100 -0.017 0.000 0.912 399 G HN 1.548 nan 8.290 nan 0.000 0.574 400 D N 1.398 121.786 120.400 -0.019 0.000 2.479 400 D HA 0.416 5.057 4.640 0.001 0.000 0.218 400 D C 1.743 178.028 176.300 -0.025 0.000 1.131 400 D CA -0.235 53.755 54.000 -0.016 0.000 0.916 400 D CB 0.584 41.380 40.800 -0.006 0.000 1.022 400 D HN 0.401 nan 8.370 nan 0.000 0.515 401 L N 1.285 122.489 121.223 -0.031 0.000 2.549 401 L HA -0.110 4.231 4.340 0.001 0.000 0.229 401 L C 2.195 179.052 176.870 -0.022 0.000 1.158 401 L CA 0.739 55.555 54.840 -0.040 0.000 0.842 401 L CB -0.546 41.488 42.059 -0.042 0.000 0.952 401 L HN 0.311 nan 8.230 nan 0.000 0.452 402 T N -3.422 111.124 114.554 -0.013 0.000 2.915 402 T HA -0.099 4.251 4.350 0.001 0.000 0.269 402 T C 0.840 175.539 174.700 -0.003 0.000 1.071 402 T CA 0.283 62.380 62.100 -0.005 0.000 1.132 402 T CB -0.639 68.228 68.868 -0.001 0.000 0.878 402 T HN 0.359 nan 8.240 nan 0.000 0.479 403 N N 1.347 120.045 118.700 -0.003 0.000 2.453 403 N HA 0.235 4.976 4.740 0.001 0.000 0.253 403 N C -0.567 174.937 175.510 -0.010 0.000 1.252 403 N CA 0.052 53.105 53.050 0.004 0.000 0.917 403 N CB 0.444 38.937 38.487 0.011 0.000 1.117 403 N HN 0.082 nan 8.380 nan 0.000 0.442 404 T N 1.238 115.783 114.554 -0.015 0.000 2.817 404 T HA 0.328 4.679 4.350 0.001 0.000 0.293 404 T C -0.254 174.372 174.700 -0.123 0.000 0.964 404 T CA -0.411 61.628 62.100 -0.102 0.000 1.085 404 T CB 0.665 69.435 68.868 -0.163 0.000 0.921 404 T HN 0.039 nan 8.240 nan 0.000 0.502 405 V N 4.233 124.049 119.914 -0.164 0.000 2.604 405 V HA 0.555 4.676 4.120 0.001 0.000 0.305 405 V C -0.915 175.088 176.094 -0.150 0.000 1.043 405 V CA -0.925 61.347 62.300 -0.046 0.000 0.888 405 V CB 1.475 33.319 31.823 0.033 0.000 0.995 405 V HN 0.764 nan 8.190 nan 0.000 0.429 406 F N 3.454 123.484 119.950 0.135 0.000 2.469 406 F HA 0.767 5.295 4.527 0.001 0.000 0.332 406 F C 0.034 175.908 175.800 0.124 0.000 1.103 406 F CA -0.823 57.243 58.000 0.110 0.000 0.979 406 F CB 1.981 41.020 39.000 0.065 0.000 1.137 406 F HN 0.293 nan 8.300 nan 0.000 0.463 407 V N 3.093 123.179 119.914 0.288 0.000 2.841 407 V HA 0.500 4.621 4.120 0.001 0.000 0.310 407 V C -1.270 174.949 176.094 0.208 0.000 1.090 407 V CA -0.584 61.850 62.300 0.223 0.000 0.930 407 V CB 2.058 34.002 31.823 0.201 0.000 1.014 407 V HN 0.669 nan 8.190 nan 0.000 0.425 408 D N 4.968 125.466 120.400 0.163 0.000 2.225 408 D HA 0.527 5.168 4.640 0.001 0.000 0.249 408 D C -0.545 175.875 176.300 0.201 0.000 1.052 408 D CA 0.399 54.466 54.000 0.112 0.000 0.909 408 D CB 1.491 42.315 40.800 0.041 0.000 1.186 408 D HN 0.516 nan 8.370 nan 0.000 0.431 409 F N -1.119 118.874 119.950 0.072 0.000 2.593 409 F HA 0.749 5.277 4.527 0.001 0.000 0.320 409 F C -0.546 175.309 175.800 0.093 0.000 1.060 409 F CA -1.179 56.884 58.000 0.105 0.000 0.940 409 F CB 1.930 40.992 39.000 0.102 0.000 1.268 409 F HN 0.100 nan 8.300 nan 0.000 0.475 410 R N 1.360 122.014 120.500 0.257 0.000 2.536 410 R HA 0.343 4.683 4.340 0.001 0.000 0.269 410 R C -1.346 175.130 176.300 0.295 0.000 1.113 410 R CA -0.504 55.682 56.100 0.144 0.000 0.948 410 R CB 2.045 32.444 30.300 0.166 0.000 1.237 410 R HN 1.081 nan 8.270 nan 0.000 0.441 411 T N -0.113 114.575 114.554 0.224 0.000 2.913 411 T HA 0.327 4.677 4.350 0.001 0.000 0.297 411 T C -0.014 174.939 174.700 0.422 0.000 1.029 411 T CA -0.541 61.751 62.100 0.321 0.000 1.104 411 T CB 1.651 70.695 68.868 0.294 0.000 0.964 411 T HN 0.529 nan 8.240 nan 0.000 0.532 412 E N 0.801 121.249 120.200 0.413 0.000 2.293 412 E HA 0.236 4.587 4.350 0.001 0.000 0.270 412 E C -1.202 175.628 176.600 0.383 0.000 0.879 412 E CA -0.837 55.804 56.400 0.402 0.000 0.756 412 E CB 1.590 31.544 29.700 0.423 0.000 1.208 412 E HN 0.665 nan 8.360 nan 0.000 0.428 413 D N 1.779 122.406 120.400 0.379 0.000 2.488 413 D HA 0.110 4.751 4.640 0.001 0.000 0.238 413 D C 0.490 176.936 176.300 0.244 0.000 1.138 413 D CA 0.541 54.752 54.000 0.351 0.000 0.873 413 D CB 1.227 42.175 40.800 0.247 0.000 1.183 413 D HN 0.580 nan 8.370 nan 0.000 0.458 414 G N 0.533 109.467 108.800 0.224 0.000 3.226 414 G HA2 0.039 4.000 3.960 0.001 0.000 0.190 414 G HA3 0.039 4.000 3.960 0.001 0.000 0.190 414 G C 1.158 176.127 174.900 0.116 0.000 1.988 414 G CA 0.407 45.588 45.100 0.134 0.000 0.859 414 G HN 0.502 nan 8.290 nan 0.000 0.631 415 T N -1.266 113.341 114.554 0.087 0.000 3.043 415 T HA 0.455 4.806 4.350 0.001 0.000 0.263 415 T C 1.140 175.903 174.700 0.105 0.000 1.094 415 T CA 0.873 63.015 62.100 0.070 0.000 1.127 415 T CB -0.121 68.763 68.868 0.027 0.000 0.905 415 T HN 0.600 nan 8.240 nan 0.000 0.490 416 A N 2.017 124.941 122.820 0.173 0.000 2.316 416 A HA 0.597 4.918 4.320 0.001 0.000 0.284 416 A C -0.128 177.660 177.584 0.340 0.000 1.115 416 A CA -0.832 51.358 52.037 0.254 0.000 0.812 416 A CB 0.273 19.487 19.000 0.357 0.000 1.064 416 A HN 0.437 nan 8.150 nan 0.000 0.489 417 N N 0.975 119.802 118.700 0.212 0.000 2.392 417 N HA 0.466 5.206 4.740 0.001 0.000 0.283 417 N C -0.256 175.069 175.510 -0.308 0.000 1.003 417 N CA -0.113 52.967 53.050 0.050 0.000 0.892 417 N CB 1.892 40.380 38.487 0.002 0.000 1.193 417 N HN 0.798 nan 8.380 nan 0.000 0.487 418 A N 0.842 123.310 122.820 -0.587 0.000 2.548 418 A HA 0.424 4.745 4.320 0.001 0.000 0.247 418 A C 1.397 178.712 177.584 -0.449 0.000 1.067 418 A CA 1.049 52.529 52.037 -0.927 0.000 0.757 418 A CB -0.555 18.157 19.000 -0.480 0.000 0.996 418 A HN 0.991 nan 8.150 nan 0.000 0.504 419 G N 1.109 109.668 108.800 -0.401 0.000 2.258 419 G HA2 -0.267 3.694 3.960 0.001 0.000 0.233 419 G HA3 -0.267 3.694 3.960 0.001 0.000 0.233 419 G C 1.146 175.959 174.900 -0.145 0.000 1.006 419 G CA 1.025 46.004 45.100 -0.201 0.000 0.620 419 G HN 1.976 nan 8.290 nan 0.000 0.511 420 S N -1.025 114.583 115.700 -0.154 0.000 2.665 420 S HA 0.267 4.738 4.470 0.001 0.000 0.240 420 S C 1.202 175.777 174.600 -0.042 0.000 1.081 420 S CA 1.056 59.211 58.200 -0.075 0.000 0.887 420 S CB 0.335 63.507 63.200 -0.046 0.000 0.805 420 S HN 0.195 nan 8.310 nan 0.000 0.486 421 D N 0.362 120.732 120.400 -0.049 0.000 2.422 421 D HA 0.285 4.926 4.640 0.001 0.000 0.218 421 D C 0.120 176.490 176.300 0.116 0.000 1.047 421 D CA 0.609 54.653 54.000 0.074 0.000 0.885 421 D CB 0.646 41.558 40.800 0.187 0.000 1.035 421 D HN 0.649 nan 8.370 nan 0.000 0.502 422 Y N -0.921 119.307 120.300 -0.121 0.000 2.713 422 Y HA 0.488 5.039 4.550 0.001 0.000 0.335 422 Y C -1.587 174.208 175.900 -0.175 0.000 1.222 422 Y CA -1.322 56.650 58.100 -0.213 0.000 1.061 422 Y CB 0.663 38.777 38.460 -0.577 0.000 1.314 422 Y HN -0.380 nan 8.280 nan 0.000 0.453 423 E N 1.990 122.130 120.200 -0.100 0.000 2.134 423 E HA 0.263 4.613 4.350 0.001 0.000 0.278 423 E C -1.521 175.073 176.600 -0.010 0.000 0.959 423 E CA -0.965 55.382 56.400 -0.088 0.000 0.783 423 E CB 1.736 31.435 29.700 -0.001 0.000 1.095 423 E HN 0.546 nan 8.360 nan 0.000 0.399 424 F N 3.300 123.152 119.950 -0.164 0.000 2.590 424 F HA 0.006 4.534 4.527 0.001 0.000 0.389 424 F C -0.438 175.393 175.800 0.052 0.000 1.049 424 F CA 0.357 58.340 58.000 -0.028 0.000 1.199 424 F CB 0.362 39.325 39.000 -0.063 0.000 1.058 424 F HN 0.162 nan 8.300 nan 0.000 0.556 425 T N 6.782 120.950 114.554 -0.642 0.000 2.861 425 T HA 0.479 4.830 4.350 0.001 0.000 0.287 425 T C -1.002 173.290 174.700 -0.680 0.000 1.003 425 T CA -0.833 60.991 62.100 -0.460 0.000 0.977 425 T CB 1.706 70.581 68.868 0.012 0.000 0.996 425 T HN 0.725 nan 8.240 nan 0.000 0.448 426 E N 1.213 121.022 120.200 -0.651 0.000 2.413 426 E HA 0.808 5.159 4.350 0.001 0.000 0.277 426 E C -0.611 175.426 176.600 -0.939 0.000 0.958 426 E CA -1.334 54.612 56.400 -0.756 0.000 0.779 426 E CB 2.104 31.518 29.700 -0.477 0.000 1.278 426 E HN 0.855 nan 8.360 nan 0.000 0.456 427 G N 0.203 108.114 108.800 -1.481 0.000 2.342 427 G HA2 0.426 4.387 3.960 0.001 0.000 0.297 427 G HA3 0.426 4.387 3.960 0.001 0.000 0.297 427 G C -1.448 173.124 174.900 -0.546 0.000 1.313 427 G CA -0.592 43.968 45.100 -0.900 0.000 0.830 427 G HN 0.460 nan 8.290 nan 0.000 0.506 428 T N 0.242 114.757 114.554 -0.065 0.000 2.807 428 T HA 0.604 4.955 4.350 0.001 0.000 0.279 428 T C -0.264 174.564 174.700 0.213 0.000 0.993 428 T CA -0.348 61.827 62.100 0.124 0.000 0.970 428 T CB 1.763 70.707 68.868 0.127 0.000 0.950 428 T HN 0.520 nan 8.240 nan 0.000 0.441 429 V N 3.707 123.737 119.914 0.194 0.000 2.539 429 V HA 0.470 4.591 4.120 0.001 0.000 0.292 429 V C -0.155 175.862 176.094 -0.128 0.000 1.045 429 V CA -0.623 61.662 62.300 -0.025 0.000 0.945 429 V CB 1.762 33.478 31.823 -0.179 0.000 0.993 429 V HN 0.719 nan 8.190 nan 0.000 0.464 430 V N 4.761 124.522 119.914 -0.255 0.000 2.378 430 V HA 0.426 4.547 4.120 0.001 0.000 0.288 430 V C -0.568 175.277 176.094 -0.416 0.000 1.016 430 V CA -0.539 61.556 62.300 -0.342 0.000 0.840 430 V CB 1.061 32.713 31.823 -0.284 0.000 0.994 430 V HN 0.648 nan 8.190 nan 0.000 0.431 431 F N 4.006 123.816 119.950 -0.233 0.000 2.405 431 F HA 0.375 4.902 4.527 0.001 0.000 0.358 431 F C 1.108 176.787 175.800 -0.202 0.000 1.151 431 F CA -0.232 57.660 58.000 -0.180 0.000 1.161 431 F CB 0.380 39.288 39.000 -0.153 0.000 1.245 431 F HN 0.390 nan 8.300 nan 0.000 0.545 432 K N 4.071 124.450 120.400 -0.034 0.000 2.180 432 K HA 0.201 4.522 4.320 0.001 0.000 0.251 432 K C -2.340 174.261 176.600 0.002 0.000 1.014 432 K CA -1.666 54.595 56.287 -0.044 0.000 0.913 432 K CB 0.032 32.504 32.500 -0.047 0.000 1.008 432 K HN 0.184 nan 8.250 nan 0.000 0.490 433 P HA -0.142 nan 4.420 nan 0.000 0.260 433 P C 0.495 177.799 177.300 0.006 0.000 1.172 433 P CA 1.351 64.450 63.100 -0.001 0.000 0.760 433 P CB 0.192 31.890 31.700 -0.003 0.000 0.773 434 G N 2.306 111.110 108.800 0.005 0.000 2.225 434 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 434 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 434 G C 0.044 174.957 174.900 0.021 0.000 0.988 434 G CA -0.308 44.795 45.100 0.006 0.000 0.625 434 G HN 0.551 nan 8.290 nan 0.000 0.527 435 E N 0.918 121.154 120.200 0.060 0.000 2.290 435 E HA 0.431 4.781 4.350 0.001 0.000 0.277 435 E C 1.475 178.169 176.600 0.156 0.000 1.035 435 E CA 0.492 56.968 56.400 0.127 0.000 0.873 435 E CB 0.718 30.521 29.700 0.171 0.000 1.029 435 E HN 0.439 nan 8.360 nan 0.000 0.419 436 T N -0.247 114.369 114.554 0.104 0.000 2.971 436 T HA 0.013 4.364 4.350 0.001 0.000 0.252 436 T C 0.263 175.012 174.700 0.080 0.000 1.022 436 T CA -0.291 61.809 62.100 -0.000 0.000 0.980 436 T CB 0.236 69.084 68.868 -0.034 0.000 1.044 436 T HN 0.500 nan 8.240 nan 0.000 0.501 437 Q N 0.476 120.392 119.800 0.193 0.000 2.345 437 Q HA 0.730 5.071 4.340 0.001 0.000 0.275 437 Q C -1.815 174.237 176.000 0.086 0.000 1.063 437 Q CA -1.264 54.644 55.803 0.175 0.000 0.819 437 Q CB 2.120 30.888 28.738 0.050 0.000 1.356 437 Q HN -0.141 nan 8.270 nan 0.000 0.418 438 K N 1.519 121.906 120.400 -0.020 0.000 2.427 438 K HA 0.392 4.712 4.320 0.001 0.000 0.252 438 K C -1.357 175.144 176.600 -0.164 0.000 0.931 438 K CA -0.591 55.562 56.287 -0.224 0.000 0.793 438 K CB 2.701 34.846 32.500 -0.592 0.000 1.211 438 K HN 0.753 nan 8.250 nan 0.000 0.426 439 E N 3.511 123.617 120.200 -0.157 0.000 2.156 439 E HA 0.374 4.724 4.350 0.001 0.000 0.279 439 E C -0.506 175.970 176.600 -0.207 0.000 0.965 439 E CA -0.617 55.697 56.400 -0.144 0.000 0.789 439 E CB 0.811 30.450 29.700 -0.101 0.000 1.098 439 E HN 0.542 nan 8.360 nan 0.000 0.397 440 I N 0.977 121.390 120.570 -0.261 0.000 2.603 440 I HA 0.606 4.777 4.170 0.001 0.000 0.300 440 I C -0.625 175.337 176.117 -0.258 0.000 1.017 440 I CA -1.067 60.015 61.300 -0.364 0.000 1.098 440 I CB 1.857 39.382 38.000 -0.792 0.000 1.279 440 I HN 0.294 nan 8.210 nan 0.000 0.437 441 R N 4.181 124.571 120.500 -0.183 0.000 2.670 441 R HA 0.786 5.127 4.340 0.001 0.000 0.289 441 R C -1.469 174.809 176.300 -0.037 0.000 0.965 441 R CA -1.039 55.000 56.100 -0.101 0.000 0.899 441 R CB 2.833 33.097 30.300 -0.059 0.000 1.173 441 R HN 0.531 nan 8.270 nan 0.000 0.456 442 V N 1.314 121.232 119.914 0.006 0.000 2.531 442 V HA 0.390 4.511 4.120 0.001 0.000 0.301 442 V C 0.513 176.660 176.094 0.088 0.000 1.034 442 V CA -0.950 61.397 62.300 0.078 0.000 0.865 442 V CB 1.917 33.841 31.823 0.169 0.000 0.995 442 V HN 0.968 nan 8.190 nan 0.000 0.424 443 G N 4.408 113.253 108.800 0.074 0.000 2.380 443 G HA2 0.483 4.444 3.960 0.001 0.000 0.242 443 G HA3 0.483 4.444 3.960 0.001 0.000 0.242 443 G C -0.604 174.354 174.900 0.097 0.000 1.298 443 G CA -0.047 45.094 45.100 0.068 0.000 0.878 443 G HN 0.613 nan 8.290 nan 0.000 0.542 444 I N 2.095 122.724 120.570 0.097 0.000 2.406 444 I HA 0.275 4.446 4.170 0.001 0.000 0.290 444 I C -0.081 176.087 176.117 0.086 0.000 0.999 444 I CA -0.607 60.767 61.300 0.123 0.000 1.124 444 I CB 2.034 40.129 38.000 0.158 0.000 1.289 444 I HN 0.275 nan 8.210 nan 0.000 0.441 445 I N 4.992 125.609 120.570 0.078 0.000 2.312 445 I HA 0.187 4.358 4.170 0.001 0.000 0.291 445 I C 0.040 176.196 176.117 0.064 0.000 1.031 445 I CA -0.395 60.936 61.300 0.051 0.000 1.293 445 I CB 0.617 38.628 38.000 0.019 0.000 1.403 445 I HN 0.484 nan 8.210 nan 0.000 0.484 446 D N 5.648 126.083 120.400 0.058 0.000 2.362 446 D HA 0.185 4.826 4.640 0.001 0.000 0.242 446 D C -0.596 175.736 176.300 0.053 0.000 1.132 446 D CA 0.184 54.221 54.000 0.061 0.000 0.907 446 D CB 0.990 41.822 40.800 0.054 0.000 1.195 446 D HN 0.631 nan 8.370 nan 0.000 0.429 447 D N -0.318 120.119 120.400 0.062 0.000 2.614 447 D HA 0.307 4.948 4.640 0.001 0.000 0.264 447 D C -0.335 176.003 176.300 0.063 0.000 1.092 447 D CA -0.556 53.478 54.000 0.056 0.000 1.071 447 D CB 0.435 41.269 40.800 0.056 0.000 1.443 447 D HN 0.016 nan 8.370 nan 0.000 0.528 448 D N -0.901 119.535 120.400 0.059 0.000 2.339 448 D HA 0.242 4.882 4.640 0.001 0.000 0.217 448 D C -0.045 176.310 176.300 0.092 0.000 1.050 448 D CA 0.082 54.119 54.000 0.062 0.000 0.856 448 D CB 0.027 40.855 40.800 0.047 0.000 0.922 448 D HN 0.355 nan 8.370 nan 0.000 0.518 449 I N 0.742 121.377 120.570 0.107 0.000 2.385 449 I HA 0.154 4.324 4.170 0.001 0.000 0.294 449 I C -0.219 176.030 176.117 0.220 0.000 0.988 449 I CA -0.991 60.391 61.300 0.137 0.000 1.265 449 I CB 1.098 39.151 38.000 0.088 0.000 1.388 449 I HN -0.199 nan 8.210 nan 0.000 0.480 450 F N 6.622 126.613 119.950 0.069 0.000 2.421 450 F HA 0.452 4.980 4.527 0.002 0.000 0.358 450 F C 0.026 175.854 175.800 0.047 0.000 1.115 450 F CA -0.321 57.724 58.000 0.076 0.000 1.160 450 F CB -0.062 39.010 39.000 0.119 0.000 1.123 450 F HN 0.512 nan 8.300 nan 0.000 0.508 451 E N 2.686 122.810 120.200 -0.126 0.000 2.456 451 E HA 0.267 4.617 4.350 0.001 0.000 0.276 451 E C -1.066 175.398 176.600 -0.228 0.000 0.981 451 E CA -1.216 55.033 56.400 -0.252 0.000 0.814 451 E CB 1.385 31.041 29.700 -0.074 0.000 1.382 451 E HN 0.426 nan 8.360 nan 0.000 0.459 452 E N 1.421 121.506 120.200 -0.193 0.000 2.492 452 E HA -0.026 4.325 4.350 0.001 0.000 0.266 452 E C -0.700 175.862 176.600 -0.063 0.000 1.047 452 E CA 0.439 56.773 56.400 -0.110 0.000 0.968 452 E CB 0.181 29.824 29.700 -0.095 0.000 0.960 452 E HN 0.194 nan 8.360 nan 0.000 0.452 453 D N 1.868 122.216 120.400 -0.086 0.000 2.423 453 D HA 0.096 4.736 4.640 0.001 0.000 0.238 453 D C -0.100 176.109 176.300 -0.152 0.000 1.142 453 D CA 0.464 54.356 54.000 -0.180 0.000 0.884 453 D CB 0.599 41.138 40.800 -0.435 0.000 1.199 453 D HN 0.214 nan 8.370 nan 0.000 0.438 454 K N 0.991 121.313 120.400 -0.129 0.000 2.435 454 K HA 0.408 4.729 4.320 0.001 0.000 0.251 454 K C -0.568 176.007 176.600 -0.043 0.000 0.954 454 K CA -0.973 55.288 56.287 -0.042 0.000 0.820 454 K CB 1.742 34.268 32.500 0.044 0.000 1.292 454 K HN 0.438 nan 8.250 nan 0.000 0.436 455 N N 0.690 119.387 118.700 -0.005 0.000 2.405 455 N HA 0.639 5.380 4.740 0.001 0.000 0.285 455 N C -1.110 174.435 175.510 0.060 0.000 1.262 455 N CA -0.792 52.224 53.050 -0.056 0.000 0.773 455 N CB 1.065 39.471 38.487 -0.135 0.000 1.490 455 N HN 0.460 nan 8.380 nan 0.000 0.486 456 F N -2.237 117.603 119.950 -0.183 0.000 2.711 456 F HA 0.728 5.255 4.527 0.001 0.000 0.313 456 F C -2.126 173.534 175.800 -0.232 0.000 1.141 456 F CA -1.265 56.591 58.000 -0.241 0.000 0.941 456 F CB 1.030 39.661 39.000 -0.614 0.000 1.349 456 F HN 0.227 nan 8.300 nan 0.000 0.464 457 L N 2.630 123.853 121.223 0.000 0.000 2.342 457 L HA 0.755 5.096 4.340 0.001 0.000 0.271 457 L C -0.584 176.237 176.870 -0.082 0.000 1.008 457 L CA -1.163 53.565 54.840 -0.186 0.000 0.818 457 L CB 1.528 43.455 42.059 -0.221 0.000 1.296 457 L HN 0.646 nan 8.230 nan 0.000 0.427 458 V N 1.911 121.696 119.914 -0.216 0.000 2.448 458 V HA 0.453 4.574 4.120 0.001 0.000 0.295 458 V C -0.376 175.748 176.094 0.049 0.000 1.025 458 V CA -0.694 61.613 62.300 0.012 0.000 0.859 458 V CB 1.670 33.516 31.823 0.037 0.000 0.988 458 V HN 0.611 nan 8.190 nan 0.000 0.431 459 H N 4.822 124.095 119.070 0.338 0.000 2.466 459 H HA 0.577 5.134 4.556 0.002 0.000 0.338 459 H C -0.697 174.827 175.328 0.327 0.000 1.091 459 H CA -0.449 55.794 56.048 0.325 0.000 1.207 459 H CB 2.251 32.145 29.762 0.219 0.000 1.466 459 H HN 0.448 nan 8.280 nan 0.000 0.493 460 L N 2.318 123.778 121.223 0.395 0.000 2.325 460 L HA 0.437 4.778 4.340 0.001 0.000 0.279 460 L C 0.366 177.352 176.870 0.195 0.000 1.054 460 L CA -0.436 54.538 54.840 0.223 0.000 0.804 460 L CB 1.474 43.552 42.059 0.032 0.000 1.200 460 L HN 0.670 nan 8.230 nan 0.000 0.436 461 S N 0.410 116.202 115.700 0.153 0.000 2.636 461 S HA 0.382 4.852 4.470 0.001 0.000 0.268 461 S C -0.445 174.215 174.600 0.101 0.000 1.159 461 S CA -0.896 57.373 58.200 0.115 0.000 0.815 461 S CB 1.390 64.650 63.200 0.099 0.000 1.130 461 S HN 0.665 nan 8.310 nan 0.000 0.471 462 N N -0.270 118.477 118.700 0.079 0.000 2.727 462 N HA -0.138 4.603 4.740 0.001 0.000 0.251 462 N C -0.585 174.983 175.510 0.096 0.000 1.040 462 N CA 0.724 53.816 53.050 0.070 0.000 0.712 462 N CB -1.544 36.975 38.487 0.054 0.000 0.912 462 N HN 0.844 nan 8.380 nan 0.000 0.545 463 V N 1.019 120.992 119.914 0.099 0.000 2.521 463 V HA 0.188 4.309 4.120 0.001 0.000 0.286 463 V C 0.949 177.117 176.094 0.124 0.000 1.034 463 V CA 0.468 62.841 62.300 0.122 0.000 1.045 463 V CB 0.969 32.849 31.823 0.095 0.000 0.974 463 V HN 0.247 nan 8.190 nan 0.000 0.480 464 K N 3.167 123.681 120.400 0.189 0.000 2.469 464 K HA 0.763 5.083 4.320 0.001 0.000 0.254 464 K C -1.506 175.267 176.600 0.288 0.000 0.939 464 K CA -0.708 55.695 56.287 0.193 0.000 0.812 464 K CB 2.700 35.275 32.500 0.125 0.000 1.301 464 K HN 0.407 nan 8.250 nan 0.000 0.433 465 V N 1.320 121.359 119.914 0.208 0.000 2.715 465 V HA 0.547 4.668 4.120 0.001 0.000 0.310 465 V C -0.445 175.781 176.094 0.219 0.000 1.054 465 V CA -0.539 61.877 62.300 0.192 0.000 0.928 465 V CB 1.951 33.835 31.823 0.100 0.000 1.007 465 V HN 0.840 nan 8.190 nan 0.000 0.437 484 A N 0.310 123.143 122.820 0.022 0.000 2.427 484 A HA 0.764 5.085 4.320 0.001 0.000 0.298 484 A C -0.801 176.802 177.584 0.032 0.000 1.036 484 A CA -0.213 51.836 52.037 0.019 0.000 0.701 484 A CB 1.433 20.446 19.000 0.021 0.000 1.250 484 A HN 0.339 nan 8.150 nan 0.000 0.412 485 C N 0.330 119.649 119.300 0.031 0.000 3.321 485 C HA 0.746 5.206 4.460 0.001 0.000 0.329 485 C C -0.549 174.475 174.990 0.058 0.000 1.394 485 C CA -1.152 57.892 59.018 0.044 0.000 1.291 485 C CB -0.020 27.743 27.740 0.038 0.000 1.606 485 C HN 0.902 nan 8.230 nan 0.000 0.463 486 L N 2.405 123.669 121.223 0.068 0.000 2.499 486 L HA 0.495 4.836 4.340 0.001 0.000 0.273 486 L C 1.150 178.074 176.870 0.090 0.000 1.195 486 L CA 1.194 56.088 54.840 0.089 0.000 0.882 486 L CB 0.038 42.150 42.059 0.089 0.000 1.133 486 L HN 1.057 nan 8.230 nan 0.000 0.483 487 G N 1.613 110.498 108.800 0.141 0.000 2.736 487 G HA2 0.449 4.410 3.960 0.001 0.000 0.229 487 G HA3 0.449 4.410 3.960 0.001 0.000 0.229 487 G C -0.967 173.964 174.900 0.053 0.000 1.380 487 G CA -0.363 44.773 45.100 0.062 0.000 1.040 487 G HN 0.469 nan 8.290 nan 0.000 0.568 488 S N 0.704 116.353 115.700 -0.085 0.000 2.502 488 S HA 0.669 5.140 4.470 0.001 0.000 0.304 488 S C -2.641 171.943 174.600 -0.026 0.000 1.097 488 S CA -1.103 57.087 58.200 -0.018 0.000 1.045 488 S CB 1.802 64.971 63.200 -0.052 0.000 1.019 488 S HN 0.451 nan 8.310 nan 0.000 0.481 489 P HA 0.309 nan 4.420 nan 0.000 0.284 489 P C -0.062 177.440 177.300 0.336 0.000 1.253 489 P CA -0.526 62.703 63.100 0.214 0.000 0.800 489 P CB 1.313 33.139 31.700 0.210 0.000 0.961 490 S N -0.193 115.679 115.700 0.286 0.000 2.540 490 S HA 0.143 4.613 4.470 0.001 0.000 0.218 490 S C 0.528 175.397 174.600 0.449 0.000 0.977 490 S CA -0.074 58.302 58.200 0.293 0.000 0.918 490 S CB -0.319 62.996 63.200 0.193 0.000 0.806 490 S HN 0.436 nan 8.310 nan 0.000 0.496 491 T N 2.447 117.235 114.554 0.391 0.000 2.829 491 T HA 0.772 5.122 4.350 0.001 0.000 0.280 491 T C -0.532 174.196 174.700 0.047 0.000 0.999 491 T CA -0.450 61.779 62.100 0.215 0.000 0.983 491 T CB 1.682 70.578 68.868 0.047 0.000 0.968 491 T HN 0.397 nan 8.240 nan 0.000 0.446 492 A N 1.923 124.540 122.820 -0.338 0.000 2.350 492 A HA 0.776 5.097 4.320 0.001 0.000 0.324 492 A C 0.155 177.502 177.584 -0.395 0.000 1.118 492 A CA -0.747 50.965 52.037 -0.541 0.000 0.783 492 A CB 1.301 19.572 19.000 -1.215 0.000 1.236 492 A HN 0.711 nan 8.150 nan 0.000 0.457 493 T N 1.206 115.585 114.554 -0.292 0.000 2.794 493 T HA 0.559 4.910 4.350 0.001 0.000 0.280 493 T C -0.904 173.585 174.700 -0.352 0.000 0.987 493 T CA -0.334 61.579 62.100 -0.311 0.000 0.993 493 T CB 0.400 69.146 68.868 -0.202 0.000 0.939 493 T HN 0.612 nan 8.240 nan 0.000 0.449 494 V N 5.548 125.101 119.914 -0.601 0.000 2.409 494 V HA 0.412 4.533 4.120 0.001 0.000 0.291 494 V C 0.419 176.237 176.094 -0.460 0.000 1.020 494 V CA -0.813 61.130 62.300 -0.595 0.000 0.848 494 V CB 1.704 32.888 31.823 -1.066 0.000 0.990 494 V HN 1.035 nan 8.190 nan 0.000 0.430 495 T N 6.531 120.968 114.554 -0.196 0.000 2.733 495 T HA 0.565 4.915 4.350 0.001 0.000 0.294 495 T C -0.003 174.663 174.700 -0.056 0.000 0.956 495 T CA -0.014 61.980 62.100 -0.177 0.000 0.987 495 T CB 0.413 69.148 68.868 -0.222 0.000 0.920 495 T HN 0.400 nan 8.240 nan 0.000 0.470 496 I N 4.078 124.612 120.570 -0.059 0.000 2.312 496 I HA 0.296 4.467 4.170 0.001 0.000 0.291 496 I C -0.371 175.718 176.117 -0.047 0.000 1.031 496 I CA -0.578 60.768 61.300 0.078 0.000 1.293 496 I CB 0.318 38.410 38.000 0.153 0.000 1.403 496 I HN 0.479 nan 8.210 nan 0.000 0.484 497 F N 4.073 124.061 119.950 0.064 0.000 2.420 497 F HA 0.173 4.701 4.527 0.002 0.000 0.352 497 F C 0.836 176.689 175.800 0.088 0.000 1.108 497 F CA -0.548 57.493 58.000 0.069 0.000 1.162 497 F CB 0.305 39.337 39.000 0.053 0.000 1.118 497 F HN 0.453 nan 8.300 nan 0.000 0.510 498 D N 2.179 122.712 120.400 0.222 0.000 2.455 498 D HA -0.021 4.620 4.640 0.001 0.000 0.241 498 D C 0.428 176.859 176.300 0.218 0.000 1.138 498 D CA 0.274 54.403 54.000 0.216 0.000 0.877 498 D CB 0.652 41.606 40.800 0.257 0.000 1.187 498 D HN 0.553 nan 8.370 nan 0.000 0.451 499 D N 2.009 122.507 120.400 0.164 0.000 2.368 499 D HA 0.045 4.686 4.640 0.001 0.000 0.218 499 D C -0.300 176.041 176.300 0.069 0.000 1.112 499 D CA -0.163 53.903 54.000 0.110 0.000 0.834 499 D CB 0.106 40.956 40.800 0.084 0.000 0.953 499 D HN 0.261 nan 8.370 nan 0.000 0.505 500 D N -0.419 120.040 120.400 0.099 0.000 2.567 500 D HA 0.226 4.867 4.640 0.001 0.000 0.275 500 D C 0.202 176.405 176.300 -0.162 0.000 1.195 500 D CA -0.515 53.507 54.000 0.038 0.000 1.087 500 D CB 0.653 41.537 40.800 0.139 0.000 1.165 500 D HN 0.112 nan 8.370 nan 0.000 0.609 501 H N 0.000 118.884 119.070 -0.310 0.000 2.539 501 H HA 0.000 4.557 4.556 0.001 0.000 0.296 501 H CA 0.000 55.789 56.048 -0.432 0.000 1.023 501 H CB 0.000 29.149 29.762 -1.022 0.000 1.292 501 H HN 0.000 nan 8.280 nan 0.000 0.496