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 3bwl_1_B DATA FIRST_RESID 386 DATA SEQUENCE AERKRREKRL EETSSRLEAL FENSPDXIDV LDADGTICEV NQRFCAELGY DATA SEQUENCE DESEVLGRSI WEFDLXFDAE DVQTQLSGFS VDERRKFEGL YERRDGSTXS DATA SEQUENCE VEVHLLRFNL EGEDRFLAIS RDI 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 386 A HA 0.000 nan 4.320 nan 0.000 0.244 386 A C 0.000 177.583 177.584 -0.002 0.000 1.274 386 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 386 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 387 E N 0.717 120.916 120.200 -0.003 0.000 2.077 387 E HA -0.212 4.130 4.350 -0.014 0.000 0.193 387 E C 2.061 178.659 176.600 -0.003 0.000 0.989 387 E CA 1.520 57.918 56.400 -0.003 0.000 0.800 387 E CB -0.127 29.572 29.700 -0.003 0.000 0.746 387 E HN 0.547 nan 8.360 nan 0.000 0.452 388 R N 0.261 120.759 120.500 -0.003 0.000 2.070 388 R HA -0.123 4.209 4.340 -0.014 0.000 0.233 388 R C 2.284 178.582 176.300 -0.004 0.000 1.137 388 R CA 1.638 57.736 56.100 -0.004 0.000 0.945 388 R CB 0.037 30.335 30.300 -0.004 0.000 0.845 388 R HN -0.013 nan 8.270 nan 0.000 0.430 389 K N 0.314 120.712 120.400 -0.003 0.000 2.097 389 K HA -0.172 4.140 4.320 -0.014 0.000 0.206 389 K C 2.131 178.730 176.600 -0.003 0.000 1.049 389 K CA 1.222 57.507 56.287 -0.003 0.000 0.933 389 K CB -0.287 32.212 32.500 -0.002 0.000 0.717 389 K HN 0.121 nan 8.250 nan 0.000 0.442 390 R N 1.168 121.667 120.500 -0.003 0.000 2.083 390 R HA -0.097 4.235 4.340 -0.014 0.000 0.237 390 R C 2.408 178.707 176.300 -0.003 0.000 1.137 390 R CA 1.625 57.723 56.100 -0.003 0.000 0.951 390 R CB -0.188 30.111 30.300 -0.003 0.000 0.851 390 R HN 0.092 nan 8.270 nan 0.000 0.434 391 R N 0.277 120.775 120.500 -0.004 0.000 2.081 391 R HA -0.153 4.179 4.340 -0.014 0.000 0.235 391 R C 1.925 178.222 176.300 -0.005 0.000 1.131 391 R CA 2.062 58.159 56.100 -0.005 0.000 0.960 391 R CB -0.090 30.207 30.300 -0.005 0.000 0.856 391 R HN 0.342 nan 8.270 nan 0.000 0.436 392 E N 0.001 120.198 120.200 -0.005 0.000 2.051 392 E HA -0.248 4.094 4.350 -0.014 0.000 0.192 392 E C 1.934 178.532 176.600 -0.004 0.000 0.991 392 E CA 1.541 57.938 56.400 -0.005 0.000 0.799 392 E CB -0.000 29.697 29.700 -0.005 0.000 0.748 392 E HN 0.112 nan 8.360 nan 0.000 0.449 393 K N 1.452 121.850 120.400 -0.003 0.000 2.026 393 K HA -0.193 4.118 4.320 -0.014 0.000 0.208 393 K C 2.118 178.717 176.600 -0.002 0.000 1.048 393 K CA 1.764 58.050 56.287 -0.002 0.000 0.929 393 K CB -0.110 32.389 32.500 -0.002 0.000 0.713 393 K HN 0.043 nan 8.250 nan 0.000 0.439 394 R N 0.514 121.012 120.500 -0.003 0.000 2.115 394 R HA -0.048 4.284 4.340 -0.014 0.000 0.230 394 R C 2.120 178.417 176.300 -0.004 0.000 1.111 394 R CA 1.237 57.336 56.100 -0.003 0.000 0.976 394 R CB -0.594 29.705 30.300 -0.003 0.000 0.870 394 R HN 0.257 nan 8.270 nan 0.000 0.445 395 L N 1.310 122.530 121.223 -0.005 0.000 2.056 395 L HA -0.102 4.230 4.340 -0.014 0.000 0.207 395 L C 2.331 179.198 176.870 -0.006 0.000 1.078 395 L CA 1.903 56.739 54.840 -0.007 0.000 0.749 395 L CB -0.736 41.318 42.059 -0.008 0.000 0.901 395 L HN 0.404 nan 8.230 nan 0.000 0.433 396 E N 0.632 120.829 120.200 -0.005 0.000 2.085 396 E HA -0.256 4.085 4.350 -0.014 0.000 0.194 396 E C 1.879 178.478 176.600 -0.001 0.000 0.994 396 E CA 1.603 58.001 56.400 -0.003 0.000 0.801 396 E CB 0.065 29.764 29.700 -0.002 0.000 0.743 396 E HN 0.622 nan 8.360 nan 0.000 0.453 397 E N -0.527 119.673 120.200 -0.001 0.000 2.047 397 E HA -0.106 4.236 4.350 -0.014 0.000 0.191 397 E C 2.179 178.780 176.600 0.001 0.000 0.987 397 E CA 1.507 57.907 56.400 0.001 0.000 0.799 397 E CB -0.139 29.561 29.700 0.001 0.000 0.752 397 E HN 0.209 nan 8.360 nan 0.000 0.449 398 T N 0.633 115.187 114.554 -0.001 0.000 2.652 398 T HA -0.210 4.132 4.350 -0.014 0.000 0.267 398 T C 2.096 176.795 174.700 -0.002 0.000 1.039 398 T CA 1.594 63.693 62.100 -0.001 0.000 1.153 398 T CB -0.370 68.495 68.868 -0.004 0.000 0.863 398 T HN 0.081 nan 8.240 nan 0.000 0.428 399 S N 0.452 116.149 115.700 -0.005 0.000 2.370 399 S HA -0.158 4.304 4.470 -0.014 0.000 0.226 399 S C 2.369 176.971 174.600 0.002 0.000 1.033 399 S CA 1.879 60.075 58.200 -0.007 0.000 1.011 399 S CB -0.648 62.546 63.200 -0.010 0.000 0.852 399 S HN 0.457 nan 8.310 nan 0.000 0.457 400 S N 0.762 116.465 115.700 0.006 0.000 2.368 400 S HA -0.113 4.349 4.470 -0.014 0.000 0.225 400 S C 2.085 176.696 174.600 0.019 0.000 1.030 400 S CA 1.539 59.746 58.200 0.012 0.000 0.999 400 S CB -0.496 62.710 63.200 0.009 0.000 0.844 400 S HN 0.636 nan 8.310 nan 0.000 0.459 401 R N 0.166 120.675 120.500 0.015 0.000 2.075 401 R HA 0.031 4.362 4.340 -0.014 0.000 0.232 401 R C 2.325 178.642 176.300 0.028 0.000 1.126 401 R CA 1.495 57.607 56.100 0.019 0.000 0.963 401 R CB -0.403 29.904 30.300 0.013 0.000 0.858 401 R HN 0.443 nan 8.270 nan 0.000 0.435 402 L N 0.541 121.778 121.223 0.023 0.000 2.093 402 L HA -0.130 4.201 4.340 -0.014 0.000 0.208 402 L C 2.634 179.540 176.870 0.061 0.000 1.085 402 L CA 1.501 56.359 54.840 0.029 0.000 0.755 402 L CB -0.432 41.627 42.059 0.001 0.000 0.904 402 L HN 0.391 nan 8.230 nan 0.000 0.435 403 E N 0.399 120.631 120.200 0.053 0.000 2.051 403 E HA -0.246 4.095 4.350 -0.014 0.000 0.192 403 E C 2.238 178.912 176.600 0.124 0.000 0.991 403 E CA 1.191 57.648 56.400 0.095 0.000 0.799 403 E CB -0.000 29.735 29.700 0.059 0.000 0.748 403 E HN 0.447 nan 8.360 nan 0.000 0.449 404 A N 1.044 123.909 122.820 0.074 0.000 1.902 404 A HA -0.163 4.149 4.320 -0.014 0.000 0.217 404 A C 2.205 179.825 177.584 0.061 0.000 1.181 404 A CA 1.187 53.258 52.037 0.056 0.000 0.623 404 A CB -0.688 18.332 19.000 0.033 0.000 0.818 404 A HN 0.318 nan 8.150 nan 0.000 0.443 405 L N -2.205 119.063 121.223 0.074 0.000 2.083 405 L HA -0.162 4.170 4.340 -0.014 0.000 0.209 405 L C 2.457 179.394 176.870 0.112 0.000 1.083 405 L CA 1.576 56.460 54.840 0.074 0.000 0.752 405 L CB -0.457 41.643 42.059 0.069 0.000 0.899 405 L HN 0.529 nan 8.230 nan 0.000 0.433 406 F N 0.807 120.751 119.950 -0.011 0.000 2.118 406 F HA -0.124 4.396 4.527 -0.011 0.000 0.293 406 F C 2.582 178.376 175.800 -0.009 0.000 1.102 406 F CA 1.375 59.367 58.000 -0.014 0.000 1.247 406 F CB -0.124 38.866 39.000 -0.017 0.000 1.017 406 F HN -0.028 nan 8.300 nan 0.000 0.475 407 E N 0.173 120.366 120.200 -0.011 0.000 2.150 407 E HA -0.162 4.180 4.350 -0.014 0.000 0.193 407 E C 1.404 177.923 176.600 -0.135 0.000 0.985 407 E CA 1.004 57.320 56.400 -0.140 0.000 0.814 407 E CB -0.551 29.152 29.700 0.005 0.000 0.752 407 E HN 0.540 nan 8.360 nan 0.000 0.466 408 N N 0.847 119.504 118.700 -0.070 0.000 2.280 408 N HA -0.029 4.703 4.740 -0.014 0.000 0.192 408 N C 0.419 175.893 175.510 -0.060 0.000 1.109 408 N CA 0.017 53.034 53.050 -0.054 0.000 0.855 408 N CB 0.480 38.955 38.487 -0.020 0.000 0.974 408 N HN -0.075 nan 8.380 nan 0.000 0.482 409 S N 2.684 118.333 115.700 -0.085 0.000 2.573 409 S HA -0.007 4.455 4.470 -0.014 0.000 0.297 409 S C -1.104 173.459 174.600 -0.061 0.000 1.280 409 S CA -0.883 57.277 58.200 -0.066 0.000 1.061 409 S CB 0.900 64.044 63.200 -0.093 0.000 0.812 409 S HN 0.136 nan 8.310 nan 0.000 0.500 410 P HA 0.027 nan 4.420 nan 0.000 0.226 410 P C -0.055 177.226 177.300 -0.031 0.000 1.153 410 P CA 0.839 63.921 63.100 -0.031 0.000 0.777 410 P CB 0.038 31.727 31.700 -0.018 0.000 0.794 414 D N 5.517 125.890 120.400 -0.045 0.000 2.581 414 D HA 0.697 5.328 4.640 -0.014 0.000 0.232 414 D C -1.474 174.814 176.300 -0.020 0.000 1.143 414 D CA -0.592 53.300 54.000 -0.180 0.000 0.881 414 D CB 3.083 43.586 40.800 -0.495 0.000 1.500 414 D HN 0.179 nan 8.370 nan 0.000 0.458 415 V N 0.885 120.787 119.914 -0.020 0.000 2.540 415 V HA 0.438 4.549 4.120 -0.014 0.000 0.302 415 V C -0.043 176.073 176.094 0.036 0.000 1.035 415 V CA -0.708 61.634 62.300 0.071 0.000 0.873 415 V CB 1.636 33.516 31.823 0.095 0.000 0.992 415 V HN 0.461 nan 8.190 nan 0.000 0.428 416 L N 3.486 124.781 121.223 0.120 0.000 2.333 416 L HA 0.670 5.001 4.340 -0.014 0.000 0.269 416 L C -0.362 176.616 176.870 0.180 0.000 1.010 416 L CA -0.878 54.016 54.840 0.089 0.000 0.818 416 L CB 2.137 44.215 42.059 0.032 0.000 1.306 416 L HN 0.760 nan 8.230 nan 0.000 0.430 417 D N 0.820 121.284 120.400 0.107 0.000 2.506 417 D HA 0.283 4.915 4.640 -0.014 0.000 0.272 417 D C 0.825 177.242 176.300 0.195 0.000 1.214 417 D CA -0.336 53.752 54.000 0.146 0.000 1.067 417 D CB 1.031 41.868 40.800 0.063 0.000 1.117 417 D HN 0.519 nan 8.370 nan 0.000 0.578 418 A N -0.545 122.406 122.820 0.218 0.000 2.067 418 A HA -0.122 4.190 4.320 -0.014 0.000 0.219 418 A C 1.375 179.019 177.584 0.098 0.000 1.158 418 A CA 1.373 53.544 52.037 0.224 0.000 0.661 418 A CB -0.768 18.355 19.000 0.205 0.000 0.801 418 A HN 0.597 nan 8.150 nan 0.000 0.452 419 D N -1.609 118.848 120.400 0.096 0.000 2.340 419 D HA 0.326 4.958 4.640 -0.014 0.000 0.220 419 D C 1.275 177.677 176.300 0.171 0.000 1.039 419 D CA 1.118 55.193 54.000 0.125 0.000 0.866 419 D CB 0.081 40.951 40.800 0.117 0.000 0.913 419 D HN 0.509 nan 8.370 nan 0.000 0.523 420 G N 0.116 108.960 108.800 0.073 0.000 2.143 420 G HA2 -0.278 3.673 3.960 -0.014 0.000 0.249 420 G HA3 -0.278 3.673 3.960 -0.014 0.000 0.249 420 G C 0.513 175.345 174.900 -0.114 0.000 0.981 420 G CA 0.298 45.417 45.100 0.032 0.000 0.665 420 G HN 0.309 nan 8.290 nan 0.000 0.528 421 T N 1.142 115.650 114.554 -0.076 0.000 2.884 421 T HA 0.502 4.844 4.350 -0.014 0.000 0.298 421 T C 0.997 175.635 174.700 -0.103 0.000 0.998 421 T CA -0.055 61.975 62.100 -0.117 0.000 1.124 421 T CB 1.229 70.061 68.868 -0.060 0.000 0.931 421 T HN 0.303 nan 8.240 nan 0.000 0.531 422 I N 2.785 123.271 120.570 -0.141 0.000 2.436 422 I HA 0.079 4.240 4.170 -0.014 0.000 0.289 422 I C 0.985 177.030 176.117 -0.121 0.000 1.083 422 I CA -0.376 60.827 61.300 -0.161 0.000 1.372 422 I CB 0.442 38.288 38.000 -0.257 0.000 1.408 422 I HN 0.829 nan 8.210 nan 0.000 0.516 423 C N 4.106 123.353 119.300 -0.088 0.000 2.551 423 C HA 0.167 4.618 4.460 -0.014 0.000 0.277 423 C C 0.943 175.893 174.990 -0.067 0.000 1.349 423 C CA 0.253 59.233 59.018 -0.063 0.000 1.750 423 C CB -0.847 26.872 27.740 -0.036 0.000 2.058 423 C HN 0.805 nan 8.230 nan 0.000 0.518 424 E N -1.053 119.102 120.200 -0.075 0.000 2.390 424 E HA 0.640 4.982 4.350 -0.014 0.000 0.280 424 E C -1.731 174.829 176.600 -0.068 0.000 0.992 424 E CA -0.215 56.162 56.400 -0.038 0.000 0.790 424 E CB 1.643 31.336 29.700 -0.011 0.000 1.248 424 E HN -0.114 nan 8.360 nan 0.000 0.447 425 V N 3.766 123.665 119.914 -0.025 0.000 2.969 425 V HA 0.561 4.672 4.120 -0.014 0.000 0.304 425 V C -1.385 174.668 176.094 -0.068 0.000 1.192 425 V CA -0.681 61.504 62.300 -0.192 0.000 0.962 425 V CB 1.993 33.495 31.823 -0.534 0.000 1.045 425 V HN 0.876 nan 8.190 nan 0.000 0.428 426 N N 4.592 123.098 118.700 -0.323 0.000 2.408 426 N HA 0.251 4.982 4.740 -0.014 0.000 0.260 426 N C 0.576 175.957 175.510 -0.214 0.000 1.242 426 N CA -0.202 52.512 53.050 -0.560 0.000 0.959 426 N CB 0.770 38.533 38.487 -1.207 0.000 1.201 426 N HN 0.734 nan 8.380 nan 0.000 0.511 427 Q N -0.522 119.174 119.800 -0.173 0.000 2.135 427 Q HA -0.189 4.143 4.340 -0.014 0.000 0.204 427 Q C 1.694 177.662 176.000 -0.054 0.000 0.981 427 Q CA 1.559 57.319 55.803 -0.071 0.000 0.856 427 Q CB -0.112 28.593 28.738 -0.055 0.000 0.902 427 Q HN 0.559 nan 8.270 nan 0.000 0.425 428 R N 0.521 120.963 120.500 -0.097 0.000 2.091 428 R HA -0.165 4.167 4.340 -0.014 0.000 0.238 428 R C 1.791 178.076 176.300 -0.025 0.000 1.136 428 R CA 1.486 57.545 56.100 -0.068 0.000 0.959 428 R CB -0.728 29.518 30.300 -0.091 0.000 0.856 428 R HN 0.295 nan 8.270 nan 0.000 0.437 429 F N -0.203 119.635 119.950 -0.187 0.000 2.095 429 F HA -0.300 4.220 4.527 -0.012 0.000 0.298 429 F C 2.127 177.823 175.800 -0.173 0.000 1.104 429 F CA 1.868 59.744 58.000 -0.206 0.000 1.232 429 F CB -0.391 38.455 39.000 -0.258 0.000 0.987 429 F HN 0.094 nan 8.300 nan 0.000 0.475 430 C N 0.477 119.905 119.300 0.213 0.000 2.432 430 C HA -0.113 4.339 4.460 -0.014 0.000 0.277 430 C C 3.147 178.163 174.990 0.044 0.000 1.249 430 C CA 1.108 60.220 59.018 0.157 0.000 1.725 430 C CB -1.820 25.988 27.740 0.113 0.000 2.028 430 C HN 0.650 nan 8.230 nan 0.000 0.477 431 A N 0.507 123.326 122.820 -0.001 0.000 1.902 431 A HA -0.162 4.149 4.320 -0.014 0.000 0.217 431 A C 2.116 179.661 177.584 -0.065 0.000 1.181 431 A CA 1.502 53.521 52.037 -0.031 0.000 0.623 431 A CB -0.477 18.504 19.000 -0.031 0.000 0.818 431 A HN 0.642 nan 8.150 nan 0.000 0.443 432 E N -0.204 119.938 120.200 -0.097 0.000 2.150 432 E HA -0.081 4.261 4.350 -0.014 0.000 0.193 432 E C 1.607 178.122 176.600 -0.142 0.000 0.985 432 E CA 0.862 57.189 56.400 -0.121 0.000 0.814 432 E CB -0.164 29.445 29.700 -0.152 0.000 0.752 432 E HN 0.666 nan 8.360 nan 0.000 0.466 433 L N -0.751 120.369 121.223 -0.172 0.000 2.640 433 L HA 0.207 4.538 4.340 -0.014 0.000 0.230 433 L C 1.225 177.967 176.870 -0.213 0.000 1.123 433 L CA 0.339 55.094 54.840 -0.140 0.000 0.900 433 L CB 0.233 42.241 42.059 -0.085 0.000 1.146 433 L HN 0.163 nan 8.230 nan 0.000 0.484 434 G N -0.333 108.367 108.800 -0.166 0.000 2.143 434 G HA2 -0.311 3.640 3.960 -0.014 0.000 0.248 434 G HA3 -0.311 3.640 3.960 -0.014 0.000 0.248 434 G C -0.222 174.520 174.900 -0.264 0.000 0.991 434 G CA -0.146 44.827 45.100 -0.212 0.000 0.689 434 G HN 0.258 nan 8.290 nan 0.000 0.522 435 Y N 0.079 120.394 120.300 0.025 0.000 2.387 435 Y HA 0.552 5.094 4.550 -0.013 0.000 0.330 435 Y C 0.638 176.561 175.900 0.039 0.000 1.133 435 Y CA -1.042 57.094 58.100 0.059 0.000 1.152 435 Y CB 1.159 39.691 38.460 0.120 0.000 1.215 435 Y HN 0.175 nan 8.280 nan 0.000 0.466 436 D N 1.224 121.755 120.400 0.218 0.000 2.382 436 D HA 0.008 4.640 4.640 -0.014 0.000 0.245 436 D C 1.113 177.483 176.300 0.117 0.000 1.120 436 D CA 0.012 54.089 54.000 0.128 0.000 0.890 436 D CB 0.831 41.688 40.800 0.095 0.000 1.201 436 D HN 0.733 nan 8.370 nan 0.000 0.433 437 E N 1.105 121.342 120.200 0.063 0.000 2.219 437 E HA -0.268 4.073 4.350 -0.014 0.000 0.198 437 E C 1.356 177.959 176.600 0.005 0.000 0.998 437 E CA 1.309 57.720 56.400 0.017 0.000 0.818 437 E CB -0.288 29.413 29.700 0.001 0.000 0.741 437 E HN 0.396 nan 8.360 nan 0.000 0.477 438 S N 0.663 116.380 115.700 0.027 0.000 2.474 438 S HA -0.112 4.350 4.470 -0.014 0.000 0.235 438 S C 1.480 176.098 174.600 0.030 0.000 0.997 438 S CA 0.948 59.160 58.200 0.021 0.000 0.949 438 S CB -0.120 63.095 63.200 0.026 0.000 0.766 438 S HN 0.410 nan 8.310 nan 0.000 0.517 439 E N 0.350 120.586 120.200 0.060 0.000 2.479 439 E HA 0.166 4.508 4.350 -0.014 0.000 0.193 439 E C 1.081 177.698 176.600 0.029 0.000 1.049 439 E CA 0.201 56.642 56.400 0.068 0.000 0.870 439 E CB 0.367 30.177 29.700 0.184 0.000 0.944 439 E HN 0.458 nan 8.360 nan 0.000 0.492 440 V N 0.455 120.357 119.914 -0.020 0.000 2.948 440 V HA 0.059 4.171 4.120 -0.014 0.000 0.234 440 V C 0.877 176.886 176.094 -0.141 0.000 1.205 440 V CA -0.033 62.191 62.300 -0.127 0.000 1.234 440 V CB 0.173 31.809 31.823 -0.311 0.000 1.020 440 V HN 0.133 nan 8.190 nan 0.000 0.491 441 L N 1.851 122.999 121.223 -0.125 0.000 2.525 441 L HA 0.361 4.692 4.340 -0.014 0.000 0.278 441 L C 1.531 178.354 176.870 -0.078 0.000 1.218 441 L CA 1.414 56.186 54.840 -0.113 0.000 0.878 441 L CB -0.127 41.885 42.059 -0.077 0.000 1.127 441 L HN 0.558 nan 8.230 nan 0.000 0.492 442 G N 1.922 110.671 108.800 -0.085 0.000 2.234 442 G HA2 -0.234 3.717 3.960 -0.014 0.000 0.260 442 G HA3 -0.234 3.717 3.960 -0.014 0.000 0.260 442 G C 0.639 175.492 174.900 -0.078 0.000 0.987 442 G CA -0.266 44.793 45.100 -0.067 0.000 0.625 442 G HN 0.515 nan 8.290 nan 0.000 0.532 443 R N 0.593 121.049 120.500 -0.073 0.000 2.583 443 R HA 0.579 4.910 4.340 -0.014 0.000 0.268 443 R C 0.153 176.342 176.300 -0.185 0.000 1.101 443 R CA 0.061 56.114 56.100 -0.079 0.000 1.180 443 R CB 0.552 30.897 30.300 0.075 0.000 1.128 443 R HN 0.258 nan 8.270 nan 0.000 0.568 444 S N 0.770 116.231 115.700 -0.397 0.000 2.578 444 S HA 0.149 4.611 4.470 -0.014 0.000 0.283 444 S C 1.220 175.455 174.600 -0.608 0.000 1.195 444 S CA -0.630 57.083 58.200 -0.811 0.000 1.050 444 S CB 1.366 63.447 63.200 -1.866 0.000 1.012 444 S HN 0.532 nan 8.310 nan 0.000 0.511 445 I N 2.049 122.382 120.570 -0.395 0.000 2.493 445 I HA -0.073 4.089 4.170 -0.014 0.000 0.254 445 I C 1.679 177.906 176.117 0.183 0.000 1.160 445 I CA 0.862 62.180 61.300 0.031 0.000 1.445 445 I CB -0.319 37.714 38.000 0.055 0.000 1.086 445 I HN 0.920 nan 8.210 nan 0.000 0.433 446 W N 0.676 122.082 121.300 0.177 0.000 2.468 446 W HA -0.055 4.595 4.660 -0.016 0.000 0.262 446 W C 1.687 178.275 176.519 0.115 0.000 1.241 446 W CA 0.833 58.276 57.345 0.164 0.000 1.232 446 W CB -1.487 28.043 29.460 0.117 0.000 1.124 446 W HN 0.139 nan 8.180 nan 0.000 0.597 447 E N -0.228 119.888 120.200 -0.140 0.000 2.347 447 E HA -0.100 4.241 4.350 -0.014 0.000 0.196 447 E C 1.197 177.571 176.600 -0.378 0.000 1.008 447 E CA 1.000 57.230 56.400 -0.282 0.000 0.852 447 E CB -0.366 28.971 29.700 -0.605 0.000 0.783 447 E HN 0.441 nan 8.360 nan 0.000 0.505 448 F N -0.050 119.975 119.950 0.125 0.000 2.694 448 F HA 0.148 4.667 4.527 -0.014 0.000 0.292 448 F C 0.889 176.916 175.800 0.378 0.000 1.121 448 F CA -0.264 57.870 58.000 0.223 0.000 1.352 448 F CB 0.742 39.863 39.000 0.201 0.000 1.107 448 F HN -0.207 nan 8.300 nan 0.000 0.597 449 D N 1.526 122.240 120.400 0.524 0.000 2.373 449 D HA 0.285 4.916 4.640 -0.014 0.000 0.227 449 D C 0.024 176.531 176.300 0.346 0.000 1.091 449 D CA 0.019 54.273 54.000 0.423 0.000 0.840 449 D CB 0.810 41.845 40.800 0.392 0.000 1.060 449 D HN -0.011 nan 8.370 nan 0.000 0.502 453 D N 2.038 122.529 120.400 0.151 0.000 2.478 453 D HA 0.564 5.195 4.640 -0.014 0.000 0.269 453 D C 1.164 177.371 176.300 -0.155 0.000 1.232 453 D CA -0.023 53.992 54.000 0.025 0.000 1.059 453 D CB 0.622 41.379 40.800 -0.072 0.000 1.104 453 D HN 0.496 nan 8.370 nan 0.000 0.566 454 A N -0.267 122.131 122.820 -0.702 0.000 1.883 454 A HA -0.216 4.096 4.320 -0.014 0.000 0.217 454 A C 1.952 179.178 177.584 -0.597 0.000 1.186 454 A CA 1.487 52.714 52.037 -1.349 0.000 0.624 454 A CB -0.793 17.125 19.000 -1.804 0.000 0.822 454 A HN 0.587 nan 8.150 nan 0.000 0.444 455 E N 0.352 120.336 120.200 -0.360 0.000 2.110 455 E HA -0.166 4.176 4.350 -0.014 0.000 0.193 455 E C 1.583 178.133 176.600 -0.083 0.000 0.988 455 E CA 1.253 57.540 56.400 -0.188 0.000 0.804 455 E CB -0.467 29.148 29.700 -0.142 0.000 0.745 455 E HN 0.579 nan 8.360 nan 0.000 0.458 456 D N 0.363 120.744 120.400 -0.033 0.000 2.104 456 D HA -0.128 4.504 4.640 -0.014 0.000 0.194 456 D C 2.125 178.547 176.300 0.204 0.000 0.994 456 D CA 0.840 54.897 54.000 0.094 0.000 0.830 456 D CB -0.217 40.656 40.800 0.122 0.000 0.959 456 D HN 0.033 nan 8.370 nan 0.000 0.452 457 V N 1.335 121.359 119.914 0.183 0.000 2.307 457 V HA -0.207 3.904 4.120 -0.014 0.000 0.245 457 V C 2.539 178.648 176.094 0.025 0.000 1.045 457 V CA 1.350 63.724 62.300 0.123 0.000 1.024 457 V CB -0.393 31.605 31.823 0.292 0.000 0.651 457 V HN 0.163 nan 8.190 nan 0.000 0.449 458 Q N -0.185 119.617 119.800 0.003 0.000 2.084 458 Q HA -0.184 4.148 4.340 -0.014 0.000 0.202 458 Q C 2.355 178.356 176.000 0.002 0.000 0.978 458 Q CA 2.213 58.010 55.803 -0.011 0.000 0.844 458 Q CB -0.911 27.806 28.738 -0.034 0.000 0.898 458 Q HN 0.617 nan 8.270 nan 0.000 0.426 459 T N 1.382 115.943 114.554 0.012 0.000 2.746 459 T HA -0.201 4.141 4.350 -0.014 0.000 0.267 459 T C 1.884 176.620 174.700 0.060 0.000 1.039 459 T CA 1.681 63.800 62.100 0.032 0.000 1.142 459 T CB -0.149 68.732 68.868 0.022 0.000 0.866 459 T HN 0.228 nan 8.240 nan 0.000 0.444 460 Q N 0.777 120.610 119.800 0.054 0.000 2.030 460 Q HA -0.021 4.311 4.340 -0.014 0.000 0.204 460 Q C 2.148 178.224 176.000 0.128 0.000 0.986 460 Q CA 1.554 57.398 55.803 0.067 0.000 0.843 460 Q CB -0.569 28.126 28.738 -0.072 0.000 0.904 460 Q HN 0.503 nan 8.270 nan 0.000 0.420 461 L N 0.081 121.253 121.223 -0.085 0.000 2.056 461 L HA -0.152 4.179 4.340 -0.014 0.000 0.207 461 L C 2.525 179.493 176.870 0.164 0.000 1.078 461 L CA 1.368 56.040 54.840 -0.279 0.000 0.749 461 L CB -0.801 40.860 42.059 -0.663 0.000 0.901 461 L HN 0.354 nan 8.230 nan 0.000 0.433 462 S N -0.120 115.665 115.700 0.141 0.000 2.419 462 S HA -0.110 4.352 4.470 -0.014 0.000 0.233 462 S C 1.956 176.691 174.600 0.226 0.000 1.016 462 S CA 0.971 59.279 58.200 0.180 0.000 0.974 462 S CB -0.864 62.398 63.200 0.104 0.000 0.786 462 S HN 0.445 nan 8.310 nan 0.000 0.492 463 G N -0.012 108.937 108.800 0.249 0.000 2.650 463 G HA2 0.186 4.137 3.960 -0.014 0.000 0.214 463 G HA3 0.186 4.137 3.960 -0.014 0.000 0.214 463 G C 0.093 175.122 174.900 0.216 0.000 1.136 463 G CA -0.356 44.855 45.100 0.185 0.000 0.789 463 G HN 0.431 nan 8.290 nan 0.000 0.536 464 F N 2.217 122.277 119.950 0.184 0.000 2.484 464 F HA 0.339 4.855 4.527 -0.017 0.000 0.360 464 F C 1.294 177.178 175.800 0.140 0.000 1.101 464 F CA -0.973 57.150 58.000 0.204 0.000 1.251 464 F CB 1.172 40.392 39.000 0.366 0.000 1.132 464 F HN -0.001 nan 8.300 nan 0.000 0.570 465 S N 1.819 117.639 115.700 0.200 0.000 2.632 465 S HA 0.548 5.010 4.470 -0.014 0.000 0.271 465 S C -0.398 174.294 174.600 0.153 0.000 1.260 465 S CA -1.185 57.100 58.200 0.141 0.000 1.010 465 S CB 1.228 64.471 63.200 0.073 0.000 0.965 465 S HN 0.348 nan 8.310 nan 0.000 0.534 466 V N 2.721 122.686 119.914 0.085 0.000 2.617 466 V HA 0.064 4.175 4.120 -0.014 0.000 0.304 466 V C 0.550 176.692 176.094 0.080 0.000 1.040 466 V CA 0.982 63.314 62.300 0.054 0.000 1.149 466 V CB -0.544 31.289 31.823 0.016 0.000 0.914 466 V HN 1.092 nan 8.190 nan 0.000 0.487 467 D N 0.897 121.357 120.400 0.099 0.000 2.946 467 D HA -0.178 4.454 4.640 -0.014 0.000 0.202 467 D C 0.634 177.009 176.300 0.126 0.000 1.068 467 D CA 1.677 55.739 54.000 0.103 0.000 1.011 467 D CB -0.731 40.111 40.800 0.070 0.000 1.105 467 D HN 0.922 nan 8.370 nan 0.000 0.425 468 E N 0.451 120.759 120.200 0.180 0.000 2.373 468 E HA 0.273 4.614 4.350 -0.014 0.000 0.267 468 E C -0.016 176.774 176.600 0.317 0.000 1.032 468 E CA -0.047 56.459 56.400 0.178 0.000 0.889 468 E CB 0.658 30.409 29.700 0.084 0.000 0.984 468 E HN 0.115 nan 8.360 nan 0.000 0.425 469 R N 3.009 123.654 120.500 0.243 0.000 2.740 469 R HA 0.564 4.896 4.340 -0.014 0.000 0.282 469 R C -0.501 176.004 176.300 0.342 0.000 0.969 469 R CA -0.792 55.528 56.100 0.368 0.000 0.918 469 R CB 1.943 32.428 30.300 0.308 0.000 1.175 469 R HN 0.523 nan 8.270 nan 0.000 0.464 470 R N 1.213 122.025 120.500 0.520 0.000 2.740 470 R HA 0.400 4.732 4.340 -0.014 0.000 0.273 470 R C -1.086 175.463 176.300 0.416 0.000 0.998 470 R CA -1.025 55.309 56.100 0.390 0.000 0.900 470 R CB 2.702 33.228 30.300 0.376 0.000 1.223 470 R HN 0.353 nan 8.270 nan 0.000 0.466 471 K N 2.030 122.559 120.400 0.215 0.000 2.270 471 K HA 0.565 4.877 4.320 -0.014 0.000 0.255 471 K C -1.121 175.600 176.600 0.200 0.000 0.936 471 K CA -0.562 55.757 56.287 0.053 0.000 0.809 471 K CB 1.507 33.928 32.500 -0.132 0.000 1.131 471 K HN 0.413 nan 8.250 nan 0.000 0.427 472 F N -1.598 118.412 119.950 0.100 0.000 2.713 472 F HA 0.393 4.911 4.527 -0.015 0.000 0.311 472 F C -0.784 175.078 175.800 0.103 0.000 1.141 472 F CA -1.313 56.758 58.000 0.118 0.000 0.939 472 F CB 1.055 40.173 39.000 0.197 0.000 1.325 472 F HN 0.386 nan 8.300 nan 0.000 0.453 473 E N 0.610 121.001 120.200 0.318 0.000 2.331 473 E HA 0.606 4.948 4.350 -0.014 0.000 0.272 473 E C -0.401 176.402 176.600 0.339 0.000 1.036 473 E CA -0.452 56.062 56.400 0.189 0.000 0.864 473 E CB 1.358 31.139 29.700 0.135 0.000 1.035 473 E HN 1.004 nan 8.360 nan 0.000 0.408 474 G N 2.331 111.201 108.800 0.116 0.000 2.730 474 G HA2 0.556 4.507 3.960 -0.014 0.000 0.289 474 G HA3 0.556 4.507 3.960 -0.014 0.000 0.289 474 G C -1.775 173.088 174.900 -0.062 0.000 1.341 474 G CA -0.701 44.457 45.100 0.097 0.000 0.932 474 G HN 0.438 nan 8.290 nan 0.000 0.481 475 L N 0.486 121.669 121.223 -0.067 0.000 2.529 475 L HA 0.534 4.866 4.340 -0.014 0.000 0.260 475 L C -1.634 175.252 176.870 0.026 0.000 0.997 475 L CA -0.923 53.900 54.840 -0.028 0.000 0.885 475 L CB 0.663 42.752 42.059 0.051 0.000 1.185 475 L HN 0.448 nan 8.230 nan 0.000 0.442 476 Y N 1.790 122.155 120.300 0.108 0.000 2.304 476 Y HA 0.374 4.915 4.550 -0.015 0.000 0.327 476 Y C 0.685 176.657 175.900 0.120 0.000 1.209 476 Y CA -0.277 57.896 58.100 0.122 0.000 1.299 476 Y CB 0.869 39.345 38.460 0.026 0.000 1.249 476 Y HN 0.537 nan 8.280 nan 0.000 0.519 477 E N 4.052 124.476 120.200 0.374 0.000 2.109 477 E HA 0.285 4.627 4.350 -0.014 0.000 0.278 477 E C -0.517 176.256 176.600 0.288 0.000 0.954 477 E CA -0.703 55.850 56.400 0.255 0.000 0.779 477 E CB 0.586 30.409 29.700 0.205 0.000 1.093 477 E HN 0.608 nan 8.360 nan 0.000 0.401 478 R N 2.770 123.358 120.500 0.147 0.000 2.707 478 R HA 0.112 4.444 4.340 -0.014 0.000 0.270 478 R C 1.374 177.614 176.300 -0.100 0.000 1.083 478 R CA -0.236 55.872 56.100 0.013 0.000 1.182 478 R CB 0.489 30.755 30.300 -0.058 0.000 1.084 478 R HN 0.617 nan 8.270 nan 0.000 0.528 479 R N 1.016 121.192 120.500 -0.539 0.000 2.127 479 R HA -0.167 4.165 4.340 -0.014 0.000 0.238 479 R C 0.947 177.139 176.300 -0.180 0.000 1.134 479 R CA 2.229 57.990 56.100 -0.565 0.000 0.975 479 R CB -0.130 29.668 30.300 -0.836 0.000 0.865 479 R HN 0.672 nan 8.270 nan 0.000 0.447 480 D N -1.892 118.423 120.400 -0.142 0.000 2.340 480 D HA 0.060 4.692 4.640 -0.014 0.000 0.220 480 D C 1.058 177.342 176.300 -0.025 0.000 1.039 480 D CA 0.822 54.781 54.000 -0.067 0.000 0.866 480 D CB 0.357 41.119 40.800 -0.064 0.000 0.913 480 D HN 0.364 nan 8.370 nan 0.000 0.523 481 G N 0.030 108.826 108.800 -0.006 0.000 2.217 481 G HA2 -0.295 3.657 3.960 -0.014 0.000 0.246 481 G HA3 -0.295 3.657 3.960 -0.014 0.000 0.246 481 G C 0.491 175.408 174.900 0.027 0.000 0.990 481 G CA 0.398 45.511 45.100 0.022 0.000 0.627 481 G HN 0.832 nan 8.290 nan 0.000 0.522 482 S N 0.180 115.888 115.700 0.013 0.000 2.600 482 S HA 0.711 5.172 4.470 -0.014 0.000 0.265 482 S C 0.477 175.101 174.600 0.041 0.000 1.325 482 S CA 0.906 59.117 58.200 0.018 0.000 1.002 482 S CB 1.705 64.906 63.200 0.002 0.000 0.921 482 S HN 1.690 nan 8.310 nan 0.000 0.554 486 V N 0.158 120.030 119.914 -0.070 0.000 3.040 486 V HA 0.839 4.950 4.120 -0.014 0.000 0.312 486 V C -0.638 175.402 176.094 -0.090 0.000 1.115 486 V CA -0.917 61.337 62.300 -0.076 0.000 0.998 486 V CB 2.059 33.819 31.823 -0.105 0.000 1.042 486 V HN 0.900 nan 8.190 nan 0.000 0.433 487 E N 1.484 121.634 120.200 -0.083 0.000 2.133 487 E HA 0.624 4.966 4.350 -0.014 0.000 0.274 487 E C -1.407 175.085 176.600 -0.179 0.000 0.930 487 E CA -0.656 55.670 56.400 -0.123 0.000 0.770 487 E CB 1.978 31.628 29.700 -0.083 0.000 1.104 487 E HN 0.717 nan 8.360 nan 0.000 0.403 488 V N 4.707 124.393 119.914 -0.381 0.000 2.439 488 V HA 0.187 4.299 4.120 -0.014 0.000 0.282 488 V C -0.210 175.676 176.094 -0.346 0.000 1.039 488 V CA -0.531 61.515 62.300 -0.424 0.000 0.913 488 V CB 1.209 32.545 31.823 -0.811 0.000 0.983 488 V HN 0.701 nan 8.190 nan 0.000 0.460 489 H N 4.627 123.576 119.070 -0.202 0.000 2.595 489 H HA 0.596 5.145 4.556 -0.013 0.000 0.313 489 H C -1.200 174.123 175.328 -0.008 0.000 1.023 489 H CA -0.876 55.125 56.048 -0.078 0.000 1.218 489 H CB 1.394 31.137 29.762 -0.031 0.000 1.403 489 H HN 0.531 nan 8.280 nan 0.000 0.477 490 L N 6.269 127.661 121.223 0.282 0.000 2.322 490 L HA 0.388 4.720 4.340 -0.014 0.000 0.281 490 L C -1.772 175.264 176.870 0.277 0.000 1.014 490 L CA -0.805 54.172 54.840 0.227 0.000 0.815 490 L CB 1.489 43.756 42.059 0.347 0.000 1.247 490 L HN 0.598 nan 8.230 nan 0.000 0.421 491 L N 4.754 126.044 121.223 0.112 0.000 2.362 491 L HA 0.606 4.938 4.340 -0.014 0.000 0.275 491 L C -0.673 176.242 176.870 0.075 0.000 0.998 491 L CA -0.386 54.517 54.840 0.104 0.000 0.820 491 L CB 1.505 43.490 42.059 -0.123 0.000 1.270 491 L HN 0.743 nan 8.230 nan 0.000 0.415 492 R N 5.248 125.806 120.500 0.098 0.000 2.254 492 R HA 0.639 4.971 4.340 -0.014 0.000 0.318 492 R C -1.364 174.954 176.300 0.031 0.000 1.031 492 R CA -0.244 55.699 56.100 -0.261 0.000 0.905 492 R CB 0.458 30.622 30.300 -0.227 0.000 1.050 492 R HN 0.748 nan 8.270 nan 0.000 0.456 493 F N 0.970 120.723 119.950 -0.328 0.000 2.789 493 F HA 0.441 4.964 4.527 -0.007 0.000 0.319 493 F C -1.600 174.089 175.800 -0.185 0.000 1.168 493 F CA -1.444 56.445 58.000 -0.184 0.000 0.934 493 F CB 1.466 40.395 39.000 -0.119 0.000 1.375 493 F HN 0.283 nan 8.300 nan 0.000 0.480 494 N N 1.873 120.337 118.700 -0.394 0.000 2.408 494 N HA 0.440 5.172 4.740 -0.014 0.000 0.280 494 N C -2.174 172.944 175.510 -0.654 0.000 1.002 494 N CA -0.285 52.476 53.050 -0.481 0.000 0.907 494 N CB 1.902 40.263 38.487 -0.210 0.000 1.161 494 N HN 0.784 nan 8.380 nan 0.000 0.488 495 L N 3.930 124.723 121.223 -0.715 0.000 2.343 495 L HA 0.352 4.684 4.340 -0.014 0.000 0.278 495 L C -0.036 176.672 176.870 -0.270 0.000 0.996 495 L CA -0.052 54.472 54.840 -0.527 0.000 0.831 495 L CB 0.749 42.430 42.059 -0.631 0.000 1.232 495 L HN 0.568 nan 8.230 nan 0.000 0.413 496 E N 4.194 124.295 120.200 -0.166 0.000 2.328 496 E HA -0.284 4.058 4.350 -0.014 0.000 0.233 496 E C 1.015 177.547 176.600 -0.113 0.000 1.219 496 E CA 0.972 57.304 56.400 -0.113 0.000 0.717 496 E CB -1.696 27.947 29.700 -0.095 0.000 1.210 496 E HN 1.245 nan 8.360 nan 0.000 0.381 497 G N -0.610 108.115 108.800 -0.124 0.000 2.184 497 G HA2 -0.317 3.635 3.960 -0.014 0.000 0.264 497 G HA3 -0.317 3.635 3.960 -0.014 0.000 0.264 497 G C 0.056 174.880 174.900 -0.127 0.000 0.975 497 G CA 0.749 45.784 45.100 -0.108 0.000 0.642 497 G HN 0.284 nan 8.290 nan 0.000 0.536 498 E N 0.574 120.672 120.200 -0.171 0.000 2.202 498 E HA 0.430 4.772 4.350 -0.014 0.000 0.272 498 E C -0.710 175.748 176.600 -0.237 0.000 0.951 498 E CA -0.872 55.429 56.400 -0.166 0.000 0.813 498 E CB 1.378 30.994 29.700 -0.141 0.000 1.151 498 E HN 0.187 nan 8.360 nan 0.000 0.398 499 D N 1.988 122.282 120.400 -0.178 0.000 2.382 499 D HA 0.064 4.696 4.640 -0.014 0.000 0.259 499 D C -0.556 175.601 176.300 -0.239 0.000 1.224 499 D CA 0.250 54.121 54.000 -0.215 0.000 0.894 499 D CB 0.313 41.052 40.800 -0.102 0.000 1.127 499 D HN 0.079 nan 8.370 nan 0.000 0.487 500 R N 2.840 123.085 120.500 -0.424 0.000 2.817 500 R HA 0.510 4.842 4.340 -0.014 0.000 0.268 500 R C -0.989 175.113 176.300 -0.330 0.000 1.027 500 R CA -0.767 55.172 56.100 -0.267 0.000 0.928 500 R CB 0.959 31.055 30.300 -0.340 0.000 1.228 500 R HN 0.356 nan 8.270 nan 0.000 0.469 501 F N 0.796 120.820 119.950 0.123 0.000 2.520 501 F HA 0.453 4.976 4.527 -0.006 0.000 0.322 501 F C -0.189 175.716 175.800 0.175 0.000 1.103 501 F CA -1.074 57.006 58.000 0.134 0.000 0.926 501 F CB 1.684 40.651 39.000 -0.056 0.000 1.154 501 F HN 0.080 nan 8.300 nan 0.000 0.453 502 L N 3.482 124.832 121.223 0.213 0.000 2.305 502 L HA 0.843 5.174 4.340 -0.014 0.000 0.284 502 L C -0.780 176.093 176.870 0.004 0.000 1.013 502 L CA -0.743 54.105 54.840 0.014 0.000 0.819 502 L CB 0.904 42.721 42.059 -0.404 0.000 1.227 502 L HN 0.654 nan 8.230 nan 0.000 0.417 503 A N 6.619 129.463 122.820 0.040 0.000 2.304 503 A HA 0.752 5.064 4.320 -0.014 0.000 0.314 503 A C -0.740 176.872 177.584 0.047 0.000 1.187 503 A CA -0.428 51.637 52.037 0.048 0.000 0.810 503 A CB 0.432 19.485 19.000 0.088 0.000 1.183 503 A HN 0.677 nan 8.150 nan 0.000 0.487 504 I N 2.353 122.942 120.570 0.031 0.000 2.330 504 I HA 0.275 4.436 4.170 -0.014 0.000 0.289 504 I C -0.007 176.149 176.117 0.064 0.000 1.001 504 I CA -0.093 61.235 61.300 0.047 0.000 1.193 504 I CB 1.860 39.875 38.000 0.026 0.000 1.345 504 I HN 0.524 nan 8.210 nan 0.000 0.461 505 S N 6.610 122.369 115.700 0.097 0.000 2.451 505 S HA 0.550 5.012 4.470 -0.014 0.000 0.301 505 S C -0.358 174.279 174.600 0.061 0.000 1.116 505 S CA -0.702 57.557 58.200 0.099 0.000 1.093 505 S CB 1.680 65.044 63.200 0.273 0.000 1.017 505 S HN 0.542 nan 8.310 nan 0.000 0.482 506 R N 1.911 122.425 120.500 0.024 0.000 2.561 506 R HA 0.231 4.563 4.340 -0.014 0.000 0.297 506 R C -1.242 175.060 176.300 0.003 0.000 0.969 506 R CA -0.643 55.464 56.100 0.012 0.000 0.879 506 R CB 0.913 31.215 30.300 0.004 0.000 1.178 506 R HN 0.549 nan 8.270 nan 0.000 0.445 507 D N 4.073 124.477 120.400 0.007 0.000 2.533 507 D HA -0.039 4.593 4.640 -0.014 0.000 0.236 507 D C 0.501 176.799 176.300 -0.004 0.000 1.137 507 D CA 0.338 54.341 54.000 0.004 0.000 0.867 507 D CB 0.639 41.440 40.800 0.001 0.000 1.170 507 D HN 0.332 nan 8.370 nan 0.000 0.474 508 I N 0.000 120.567 120.570 -0.006 0.000 2.984 508 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 508 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 508 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 508 I HN 0.000 nan 8.210 nan 0.000 0.494