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 2wg9_1_A DATA FIRST_RESID 12 DATA SEQUENCE AKDQGcSRTc ESQFcTIAPL LRYGKYcGIL YSGcPGERPc DALDAccMVH DATA SEQUENCE DHcVDTHNDD YLNTMcNENL LScIDRVSGA TFPGNKcNVG QTASVIRGVI DATA SEQUENCE ETAVFAGKIL HKRD 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.586 177.584 0.003 0.000 1.274 12 A CA 0.000 52.039 52.037 0.003 0.000 0.836 12 A CB 0.000 19.001 19.000 0.001 0.000 0.831 13 K N -0.985 119.419 120.400 0.005 0.000 2.202 13 K HA 0.057 4.376 4.320 -0.001 0.000 0.201 13 K C -0.244 176.359 176.600 0.005 0.000 1.051 13 K CA 1.344 57.637 56.287 0.010 0.000 0.977 13 K CB 0.088 32.598 32.500 0.017 0.000 0.792 13 K HN 0.629 nan 8.250 nan 0.000 0.469 14 D N 0.859 121.259 120.400 0.001 0.000 2.427 14 D HA 0.073 4.713 4.640 -0.001 0.000 0.224 14 D C -0.538 175.754 176.300 -0.013 0.000 1.157 14 D CA 0.197 54.193 54.000 -0.006 0.000 0.828 14 D CB 0.630 41.429 40.800 -0.002 0.000 0.974 14 D HN 0.133 nan 8.370 nan 0.000 0.498 15 Q N -0.683 119.110 119.800 -0.012 0.000 2.301 15 Q HA 0.541 4.881 4.340 -0.001 0.000 0.267 15 Q C 0.659 176.647 176.000 -0.019 0.000 1.035 15 Q CA -0.842 54.953 55.803 -0.013 0.000 0.856 15 Q CB 2.254 30.989 28.738 -0.006 0.000 1.337 15 Q HN 0.136 nan 8.270 nan 0.000 0.450 16 G N 0.535 109.324 108.800 -0.018 0.000 2.198 16 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 16 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 16 G C -0.067 174.808 174.900 -0.041 0.000 1.042 16 G CA 0.227 45.317 45.100 -0.017 0.000 0.791 16 G HN 0.789 nan 8.290 nan 0.000 0.502 17 c N -1.751 116.810 118.600 -0.066 0.000 3.171 17 c HA 0.933 5.502 4.570 -0.001 0.000 0.308 17 c C 0.430 174.429 174.090 -0.152 0.000 1.334 17 c CA -0.430 55.815 56.329 -0.140 0.000 1.473 17 c CB 1.646 44.072 42.510 -0.140 0.000 1.866 17 c HN 1.164 nan 8.230 nan 0.000 0.465 18 S N -0.334 115.198 115.700 -0.279 0.000 2.541 18 S HA 0.571 5.040 4.470 -0.001 0.000 0.283 18 S C 0.472 174.942 174.600 -0.217 0.000 1.196 18 S CA -0.597 57.473 58.200 -0.217 0.000 1.062 18 S CB 0.445 63.482 63.200 -0.272 0.000 1.009 18 S HN 0.827 nan 8.310 nan 0.000 0.502 19 R N 2.124 122.550 120.500 -0.124 0.000 2.596 19 R HA 0.216 4.555 4.340 -0.001 0.000 0.369 19 R C -0.556 175.689 176.300 -0.090 0.000 1.042 19 R CA -0.148 55.888 56.100 -0.106 0.000 1.120 19 R CB 0.890 31.151 30.300 -0.065 0.000 1.353 19 R HN 0.502 nan 8.270 nan 0.000 0.564 20 T N 0.300 114.801 114.554 -0.089 0.000 2.861 20 T HA 0.225 4.575 4.350 -0.001 0.000 0.287 20 T C -0.261 174.361 174.700 -0.130 0.000 1.003 20 T CA -0.487 61.564 62.100 -0.082 0.000 0.977 20 T CB 2.106 70.952 68.868 -0.037 0.000 0.996 20 T HN 0.094 nan 8.240 nan 0.000 0.448 21 c N 4.255 122.712 118.600 -0.238 0.000 2.492 21 c HA 0.281 4.851 4.570 -0.001 0.000 0.362 21 c C 0.977 174.866 174.090 -0.335 0.000 1.207 21 c CA -0.809 55.209 56.329 -0.518 0.000 1.626 21 c CB -1.596 40.323 42.510 -0.986 0.000 2.239 21 c HN 0.691 nan 8.230 nan 0.000 0.547 22 E N 1.638 121.724 120.200 -0.190 0.000 2.314 22 E HA 0.431 4.780 4.350 -0.001 0.000 0.262 22 E C 0.030 176.632 176.600 0.003 0.000 1.093 22 E CA 0.003 56.367 56.400 -0.061 0.000 0.908 22 E CB 1.436 31.096 29.700 -0.067 0.000 1.091 22 E HN 0.707 nan 8.360 nan 0.000 0.425 23 S N 1.107 116.827 115.700 0.033 0.000 2.564 23 S HA 0.245 4.715 4.470 -0.001 0.000 0.141 23 S C -0.502 174.103 174.600 0.008 0.000 1.474 23 S CA -0.970 57.267 58.200 0.062 0.000 1.236 23 S CB 0.473 63.715 63.200 0.070 0.000 1.481 23 S HN 0.242 nan 8.310 nan 0.000 0.397 24 Q N 0.680 120.481 119.800 0.002 0.000 2.365 24 Q HA 0.559 4.899 4.340 -0.001 0.000 0.269 24 Q C -0.463 175.561 176.000 0.040 0.000 1.061 24 Q CA -0.981 54.766 55.803 -0.094 0.000 0.816 24 Q CB 1.105 29.799 28.738 -0.074 0.000 1.325 24 Q HN 0.661 nan 8.270 nan 0.000 0.446 25 F N -0.452 119.496 119.950 -0.004 0.000 3.004 25 F HA -0.316 4.210 4.527 -0.001 0.000 0.264 25 F C 1.130 176.940 175.800 0.017 0.000 0.979 25 F CA -0.115 57.884 58.000 -0.002 0.000 0.896 25 F CB -2.067 36.921 39.000 -0.020 0.000 0.813 25 F HN 0.582 nan 8.300 nan 0.000 0.804 26 c N -0.622 118.052 118.600 0.123 0.000 2.398 26 c HA -0.258 4.312 4.570 -0.001 0.000 0.279 26 c C 2.436 176.584 174.090 0.097 0.000 1.250 26 c CA 1.967 58.370 56.329 0.124 0.000 1.786 26 c CB -1.181 41.386 42.510 0.095 0.000 2.018 26 c HN 0.833 nan 8.230 nan 0.000 0.494 27 T N -3.269 111.340 114.554 0.092 0.000 3.040 27 T HA 0.415 4.764 4.350 -0.001 0.000 0.266 27 T C 0.167 174.906 174.700 0.065 0.000 1.005 27 T CA -0.031 62.106 62.100 0.062 0.000 0.906 27 T CB -0.250 68.644 68.868 0.045 0.000 1.082 27 T HN 0.377 nan 8.240 nan 0.000 0.531 28 I N 2.330 122.961 120.570 0.102 0.000 2.307 28 I HA 0.494 4.663 4.170 -0.001 0.000 0.287 28 I C 1.694 177.824 176.117 0.021 0.000 1.054 28 I CA -0.869 60.469 61.300 0.064 0.000 1.218 28 I CB 1.111 39.163 38.000 0.087 0.000 1.398 28 I HN 0.175 nan 8.210 nan 0.000 0.475 29 A N 8.432 131.252 122.820 -0.000 0.000 1.892 29 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 29 A C -0.282 177.281 177.584 -0.035 0.000 1.188 29 A CA 1.856 53.885 52.037 -0.013 0.000 0.631 29 A CB -1.603 17.387 19.000 -0.018 0.000 0.822 29 A HN 0.575 nan 8.150 nan 0.000 0.447 30 P HA -0.001 nan 4.420 nan 0.000 0.226 30 P C 0.916 178.142 177.300 -0.124 0.000 1.153 30 P CA 0.775 63.823 63.100 -0.087 0.000 0.777 30 P CB 0.022 31.664 31.700 -0.097 0.000 0.794 31 L N -2.341 118.782 121.223 -0.166 0.000 2.731 31 L HA 0.203 4.543 4.340 -0.001 0.000 0.240 31 L C 0.705 177.536 176.870 -0.066 0.000 1.120 31 L CA -0.612 54.065 54.840 -0.272 0.000 0.913 31 L CB -0.081 41.506 42.059 -0.787 0.000 1.213 31 L HN -0.035 nan 8.230 nan 0.000 0.515 32 L N 2.061 123.298 121.223 0.023 0.000 2.615 32 L HA -0.017 4.322 4.340 -0.001 0.000 0.284 32 L C 0.030 176.914 176.870 0.024 0.000 1.237 32 L CA 1.077 55.974 54.840 0.095 0.000 0.905 32 L CB 0.023 42.127 42.059 0.076 0.000 1.149 32 L HN 0.128 nan 8.230 nan 0.000 0.499 33 R N 5.436 125.942 120.500 0.011 0.000 2.500 33 R HA 0.331 4.670 4.340 -0.001 0.000 0.299 33 R C -1.835 174.476 176.300 0.018 0.000 1.038 33 R CA -0.678 55.286 56.100 -0.226 0.000 0.903 33 R CB 1.600 31.539 30.300 -0.602 0.000 1.177 33 R HN 0.711 nan 8.270 nan 0.000 0.455 34 Y N 2.170 122.490 120.300 0.033 0.000 2.386 34 Y HA 0.444 4.994 4.550 -0.001 0.000 0.334 34 Y C 0.538 176.564 175.900 0.210 0.000 1.002 34 Y CA 0.489 58.686 58.100 0.162 0.000 1.068 34 Y CB 1.712 40.277 38.460 0.175 0.000 1.203 34 Y HN 0.876 nan 8.280 nan 0.000 0.443 35 G N 4.838 113.559 108.800 -0.131 0.000 2.564 35 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.273 35 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.273 35 G C 0.297 175.198 174.900 0.001 0.000 1.242 35 G CA 0.568 45.520 45.100 -0.248 0.000 0.951 35 G HN 0.768 nan 8.290 nan 0.000 0.564 36 K N -0.746 119.637 120.400 -0.027 0.000 2.361 36 K HA 0.350 4.669 4.320 -0.001 0.000 0.194 36 K C 1.576 177.807 176.600 -0.616 0.000 1.032 36 K CA 0.835 56.946 56.287 -0.294 0.000 1.048 36 K CB 0.412 32.626 32.500 -0.478 0.000 0.842 36 K HN 0.509 nan 8.250 nan 0.000 0.526 37 Y N -1.043 119.272 120.300 0.024 0.000 2.494 37 Y HA 0.166 4.716 4.550 -0.001 0.000 0.271 37 Y C 0.615 176.623 175.900 0.180 0.000 1.113 37 Y CA -0.757 57.340 58.100 -0.005 0.000 1.240 37 Y CB 0.689 39.172 38.460 0.037 0.000 1.268 37 Y HN -0.164 nan 8.280 nan 0.000 0.510 38 c N 2.418 121.295 118.600 0.462 0.000 2.464 38 c HA 0.705 5.274 4.570 -0.001 0.000 0.370 38 c C 0.926 175.244 174.090 0.379 0.000 1.267 38 c CA 0.087 56.629 56.329 0.356 0.000 1.781 38 c CB -1.035 41.649 42.510 0.291 0.000 2.431 38 c HN 0.643 nan 8.230 nan 0.000 0.556 39 G N 3.511 112.477 108.800 0.276 0.000 2.352 39 G HA2 0.243 4.202 3.960 -0.001 0.000 0.303 39 G HA3 0.243 4.202 3.960 -0.001 0.000 0.303 39 G C -1.117 173.891 174.900 0.179 0.000 1.593 39 G CA -0.984 44.239 45.100 0.205 0.000 0.963 39 G HN 0.607 nan 8.290 nan 0.000 0.685 40 I N 1.688 122.312 120.570 0.089 0.000 2.496 40 I HA 0.220 4.389 4.170 -0.001 0.000 0.285 40 I C 1.243 177.407 176.117 0.079 0.000 1.080 40 I CA -0.155 61.175 61.300 0.050 0.000 1.404 40 I CB 0.656 38.644 38.000 -0.020 0.000 1.403 40 I HN 0.634 nan 8.210 nan 0.000 0.539 41 L N 6.446 127.710 121.223 0.067 0.000 3.739 41 L HA -0.277 4.062 4.340 -0.001 0.000 0.442 41 L C -0.991 175.965 176.870 0.143 0.000 1.241 41 L CA 0.423 55.304 54.840 0.068 0.000 0.819 41 L CB -1.970 40.107 42.059 0.030 0.000 1.679 41 L HN 0.604 nan 8.230 nan 0.000 0.889 42 Y N -0.331 119.972 120.300 0.005 0.000 2.330 42 Y HA 0.666 5.215 4.550 -0.001 0.000 0.324 42 Y C -0.502 175.393 175.900 -0.007 0.000 1.093 42 Y CA -0.425 57.672 58.100 -0.005 0.000 1.103 42 Y CB 1.933 40.399 38.460 0.009 0.000 1.183 42 Y HN 0.056 nan 8.280 nan 0.000 0.433 43 S N 2.978 118.298 115.700 -0.633 0.000 2.596 43 S HA 0.776 5.245 4.470 -0.001 0.000 0.270 43 S C -0.685 173.468 174.600 -0.746 0.000 1.155 43 S CA -0.239 57.633 58.200 -0.548 0.000 0.827 43 S CB 1.314 64.400 63.200 -0.191 0.000 1.130 43 S HN 1.190 nan 8.310 nan 0.000 0.467 44 G N 0.807 108.985 108.800 -1.036 0.000 2.476 44 G HA2 0.447 4.406 3.960 -0.001 0.000 0.269 44 G HA3 0.447 4.406 3.960 -0.001 0.000 0.269 44 G C 0.143 174.833 174.900 -0.349 0.000 1.195 44 G CA -0.313 44.194 45.100 -0.989 0.000 0.843 44 G HN 0.900 nan 8.290 nan 0.000 0.545 45 c N 1.572 120.041 118.600 -0.219 0.000 2.689 45 c HA 0.214 4.783 4.570 -0.001 0.000 0.409 45 c C -1.626 172.485 174.090 0.036 0.000 1.293 45 c CA -0.652 55.634 56.329 -0.071 0.000 2.136 45 c CB 0.444 42.916 42.510 -0.064 0.000 2.719 45 c HN 0.502 nan 8.230 nan 0.000 0.644 46 P HA 0.197 nan 4.420 nan 0.000 0.262 46 P C 0.808 178.157 177.300 0.081 0.000 1.182 46 P CA 2.071 65.236 63.100 0.109 0.000 0.761 46 P CB 0.110 31.855 31.700 0.075 0.000 0.795 47 G N 1.707 110.565 108.800 0.097 0.000 2.225 47 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.254 47 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.254 47 G C 0.121 175.072 174.900 0.086 0.000 0.988 47 G CA -0.364 44.776 45.100 0.066 0.000 0.625 47 G HN 0.523 nan 8.290 nan 0.000 0.527 48 E N 1.807 122.082 120.200 0.125 0.000 2.351 48 E HA 0.210 4.559 4.350 -0.001 0.000 0.266 48 E C 1.230 177.951 176.600 0.202 0.000 1.031 48 E CA -0.135 56.336 56.400 0.117 0.000 0.911 48 E CB 0.430 30.152 29.700 0.037 0.000 0.986 48 E HN 0.806 nan 8.360 nan 0.000 0.446 49 R N 3.051 123.625 120.500 0.123 0.000 2.537 49 R HA 0.274 4.614 4.340 -0.001 0.000 0.280 49 R C -2.320 174.087 176.300 0.178 0.000 1.058 49 R CA -1.378 54.794 56.100 0.120 0.000 1.057 49 R CB -0.315 30.025 30.300 0.066 0.000 0.973 49 R HN 0.057 nan 8.270 nan 0.000 0.438 50 P HA 0.072 nan 4.420 nan 0.000 0.272 50 P C -0.097 177.277 177.300 0.122 0.000 1.240 50 P CA -0.577 62.654 63.100 0.219 0.000 0.791 50 P CB 0.579 32.352 31.700 0.121 0.000 0.978 51 c N -0.839 117.813 118.600 0.087 0.000 2.533 51 c HA 0.112 4.681 4.570 -0.001 0.000 0.272 51 c C 0.833 175.054 174.090 0.219 0.000 1.371 51 c CA 0.685 57.016 56.329 0.002 0.000 1.758 51 c CB -1.299 40.923 42.510 -0.480 0.000 1.972 51 c HN 0.742 nan 8.230 nan 0.000 0.522 52 D N -2.021 118.534 120.400 0.258 0.000 2.865 52 D HA 0.302 4.941 4.640 -0.001 0.000 0.343 52 D C 0.492 176.916 176.300 0.208 0.000 1.372 52 D CA 0.078 54.236 54.000 0.262 0.000 0.862 52 D CB 0.567 41.579 40.800 0.354 0.000 1.425 52 D HN -0.114 nan 8.370 nan 0.000 0.501 53 A N -0.368 122.554 122.820 0.169 0.000 1.902 53 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 53 A C 2.087 179.746 177.584 0.125 0.000 1.181 53 A CA 2.040 54.148 52.037 0.119 0.000 0.623 53 A CB -0.841 18.212 19.000 0.087 0.000 0.818 53 A HN 0.472 nan 8.150 nan 0.000 0.443 54 L N 0.212 121.534 121.223 0.165 0.000 2.017 54 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 54 L C 1.923 178.904 176.870 0.184 0.000 1.073 54 L CA 2.690 57.605 54.840 0.125 0.000 0.745 54 L CB -0.718 41.367 42.059 0.043 0.000 0.894 54 L HN 0.432 nan 8.230 nan 0.000 0.432 55 D N -0.697 119.902 120.400 0.331 0.000 2.149 55 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 55 D C 2.132 178.537 176.300 0.175 0.000 0.990 55 D CA 1.314 55.515 54.000 0.335 0.000 0.839 55 D CB 0.025 41.040 40.800 0.357 0.000 0.948 55 D HN 0.455 nan 8.370 nan 0.000 0.460 56 A N -0.358 122.526 122.820 0.108 0.000 1.902 56 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 56 A C 2.636 180.216 177.584 -0.006 0.000 1.181 56 A CA 1.502 53.542 52.037 0.006 0.000 0.623 56 A CB -1.013 18.002 19.000 0.025 0.000 0.818 56 A HN 0.461 nan 8.150 nan 0.000 0.443 57 c N -1.232 117.392 118.600 0.040 0.000 2.413 57 c HA -0.196 4.373 4.570 -0.001 0.000 0.276 57 c C 2.919 177.045 174.090 0.061 0.000 1.236 57 c CA 0.950 57.304 56.329 0.042 0.000 1.735 57 c CB -1.723 40.808 42.510 0.036 0.000 2.031 57 c HN 0.741 nan 8.230 nan 0.000 0.474 58 c N 0.105 118.750 118.600 0.076 0.000 2.440 58 c HA -0.167 4.403 4.570 -0.001 0.000 0.278 58 c C 2.796 176.943 174.090 0.095 0.000 1.295 58 c CA 1.301 57.704 56.329 0.124 0.000 1.738 58 c CB -1.325 41.300 42.510 0.192 0.000 1.987 58 c HN 0.702 nan 8.230 nan 0.000 0.492 59 M N 0.823 120.340 119.600 -0.138 0.000 2.082 59 M HA -0.177 4.303 4.480 -0.001 0.000 0.258 59 M C 2.116 178.372 176.300 -0.074 0.000 1.069 59 M CA 2.087 57.068 55.300 -0.531 0.000 1.102 59 M CB -0.284 31.691 32.600 -1.041 0.000 1.336 59 M HN 0.248 nan 8.290 nan 0.000 0.404 60 V N 0.106 120.011 119.914 -0.016 0.000 2.332 60 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 60 V C 2.630 178.794 176.094 0.117 0.000 1.055 60 V CA 2.307 64.646 62.300 0.064 0.000 1.038 60 V CB -1.358 30.489 31.823 0.041 0.000 0.651 60 V HN 0.631 nan 8.190 nan 0.000 0.450 61 H N 0.295 119.390 119.070 0.041 0.000 2.321 61 H HA -0.180 4.375 4.556 -0.001 0.000 0.300 61 H C 2.115 177.481 175.328 0.063 0.000 1.087 61 H CA 2.161 58.242 56.048 0.055 0.000 1.319 61 H CB -0.076 29.717 29.762 0.051 0.000 1.379 61 H HN 0.412 nan 8.280 nan 0.000 0.501 62 D N -0.234 120.238 120.400 0.120 0.000 2.123 62 D HA -0.121 4.519 4.640 -0.001 0.000 0.196 62 D C 2.192 178.426 176.300 -0.110 0.000 0.992 62 D CA 1.325 55.331 54.000 0.011 0.000 0.833 62 D CB -0.591 40.222 40.800 0.023 0.000 0.954 62 D HN 0.599 nan 8.370 nan 0.000 0.455 63 H N -0.739 118.343 119.070 0.020 0.000 2.389 63 H HA -0.022 4.534 4.556 -0.001 0.000 0.299 63 H C 2.278 177.611 175.328 0.009 0.000 1.081 63 H CA 1.181 57.236 56.048 0.011 0.000 1.345 63 H CB -0.295 29.466 29.762 -0.001 0.000 1.393 63 H HN 0.179 nan 8.280 nan 0.000 0.520 64 c N 0.116 118.776 118.600 0.100 0.000 2.413 64 c HA -0.151 4.418 4.570 -0.001 0.000 0.276 64 c C 2.747 176.921 174.090 0.139 0.000 1.236 64 c CA 1.065 57.461 56.329 0.112 0.000 1.735 64 c CB -1.073 41.438 42.510 0.002 0.000 2.031 64 c HN 0.391 nan 8.230 nan 0.000 0.474 65 V N 1.129 121.007 119.914 -0.059 0.000 2.295 65 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 65 V C 2.264 178.391 176.094 0.056 0.000 1.049 65 V CA 2.514 64.799 62.300 -0.024 0.000 1.024 65 V CB -0.807 30.963 31.823 -0.087 0.000 0.648 65 V HN 0.490 nan 8.190 nan 0.000 0.447 66 D N 0.579 121.000 120.400 0.035 0.000 2.158 66 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 66 D C 2.162 178.482 176.300 0.033 0.000 0.995 66 D CA 2.074 56.096 54.000 0.036 0.000 0.846 66 D CB -0.312 40.508 40.800 0.032 0.000 0.941 66 D HN 0.645 nan 8.370 nan 0.000 0.456 67 T N -3.239 111.333 114.554 0.029 0.000 3.122 67 T HA 0.072 4.421 4.350 -0.001 0.000 0.250 67 T C 0.319 174.852 174.700 -0.279 0.000 1.067 67 T CA -0.136 61.910 62.100 -0.091 0.000 0.966 67 T CB -0.270 68.531 68.868 -0.110 0.000 1.002 67 T HN 0.093 nan 8.240 nan 0.000 0.542 68 H N 1.410 120.470 119.070 -0.017 0.000 2.551 68 H HA 0.428 4.983 4.556 -0.002 0.000 0.238 68 H C -0.087 175.226 175.328 -0.024 0.000 1.345 68 H CA -0.939 55.094 56.048 -0.026 0.000 1.105 68 H CB -0.478 29.261 29.762 -0.038 0.000 1.805 68 H HN 0.324 nan 8.280 nan 0.000 0.553 69 N N 1.422 120.147 118.700 0.041 0.000 2.725 69 N HA -0.220 4.520 4.740 -0.001 0.000 0.249 69 N C -0.947 174.585 175.510 0.037 0.000 1.103 69 N CA 0.711 53.777 53.050 0.027 0.000 0.707 69 N CB -0.672 37.825 38.487 0.017 0.000 1.043 69 N HN 0.523 nan 8.380 nan 0.000 0.553 70 D N -1.256 119.176 120.400 0.054 0.000 2.837 70 D HA -0.197 4.443 4.640 -0.001 0.000 0.230 70 D C -0.381 175.959 176.300 0.067 0.000 1.152 70 D CA 1.295 55.340 54.000 0.074 0.000 0.736 70 D CB -0.909 39.940 40.800 0.081 0.000 1.084 70 D HN 0.591 nan 8.370 nan 0.000 0.429 71 D N 0.232 120.647 120.400 0.025 0.000 2.435 71 D HA 0.042 4.681 4.640 -0.001 0.000 0.230 71 D C 1.351 177.617 176.300 -0.056 0.000 1.215 71 D CA -0.430 53.526 54.000 -0.074 0.000 0.947 71 D CB -0.372 40.403 40.800 -0.041 0.000 1.048 71 D HN 0.423 nan 8.370 nan 0.000 0.512 72 Y N 1.560 121.883 120.300 0.040 0.000 2.680 72 Y HA 0.121 4.672 4.550 0.000 0.000 0.303 72 Y C 0.943 176.887 175.900 0.074 0.000 1.166 72 Y CA 0.245 58.380 58.100 0.058 0.000 1.344 72 Y CB -0.234 38.275 38.460 0.081 0.000 1.002 72 Y HN 0.261 nan 8.280 nan 0.000 0.537 73 L N 0.857 122.004 121.223 -0.127 0.000 2.728 73 L HA 0.112 4.451 4.340 -0.001 0.000 0.238 73 L C 0.700 177.599 176.870 0.048 0.000 1.143 73 L CA -0.252 54.573 54.840 -0.025 0.000 0.937 73 L CB -0.258 41.713 42.059 -0.147 0.000 1.225 73 L HN 0.236 nan 8.230 nan 0.000 0.507 74 N N 1.428 120.132 118.700 0.008 0.000 2.411 74 N HA -0.084 4.656 4.740 -0.001 0.000 0.265 74 N C 1.228 176.729 175.510 -0.015 0.000 1.266 74 N CA 0.703 53.729 53.050 -0.040 0.000 0.889 74 N CB 1.321 39.690 38.487 -0.197 0.000 1.069 74 N HN 0.197 nan 8.380 nan 0.000 0.476 75 T N 2.008 116.567 114.554 0.009 0.000 2.904 75 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 75 T C 2.072 176.768 174.700 -0.007 0.000 1.059 75 T CA 0.826 62.945 62.100 0.031 0.000 1.137 75 T CB 0.026 68.930 68.868 0.060 0.000 0.879 75 T HN 0.510 nan 8.240 nan 0.000 0.467 76 M N 0.733 120.291 119.600 -0.070 0.000 2.132 76 M HA 0.006 4.485 4.480 -0.001 0.000 0.263 76 M C 2.736 179.006 176.300 -0.050 0.000 1.065 76 M CA 1.201 56.461 55.300 -0.067 0.000 1.122 76 M CB -0.875 31.659 32.600 -0.110 0.000 1.365 76 M HN 0.374 nan 8.290 nan 0.000 0.411 77 c N 0.913 119.451 118.600 -0.104 0.000 2.398 77 c HA -0.167 4.402 4.570 -0.001 0.000 0.276 77 c C 2.530 176.700 174.090 0.133 0.000 1.222 77 c CA 1.040 57.341 56.329 -0.046 0.000 1.746 77 c CB -1.475 40.927 42.510 -0.181 0.000 2.039 77 c HN 0.580 nan 8.230 nan 0.000 0.470 78 N N 0.508 119.291 118.700 0.138 0.000 2.171 78 N HA -0.081 4.659 4.740 -0.001 0.000 0.184 78 N C 1.693 177.265 175.510 0.103 0.000 1.021 78 N CA 1.055 54.211 53.050 0.177 0.000 0.854 78 N CB -0.500 38.081 38.487 0.156 0.000 0.994 78 N HN 0.645 nan 8.380 nan 0.000 0.426 79 E N 0.804 121.046 120.200 0.069 0.000 2.077 79 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 79 E C 1.328 177.956 176.600 0.046 0.000 0.989 79 E CA 0.731 57.161 56.400 0.049 0.000 0.800 79 E CB -0.062 29.659 29.700 0.035 0.000 0.746 79 E HN 0.311 nan 8.360 nan 0.000 0.452 80 N N 0.943 119.673 118.700 0.050 0.000 2.166 80 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 80 N C 1.792 177.338 175.510 0.060 0.000 1.019 80 N CA 0.617 53.697 53.050 0.049 0.000 0.856 80 N CB -0.309 38.206 38.487 0.047 0.000 0.993 80 N HN 0.092 nan 8.380 nan 0.000 0.426 81 L N 1.184 122.461 121.223 0.090 0.000 2.017 81 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 81 L C 1.973 178.858 176.870 0.025 0.000 1.073 81 L CA 1.308 56.188 54.840 0.066 0.000 0.745 81 L CB -0.764 41.328 42.059 0.056 0.000 0.894 81 L HN 0.118 nan 8.230 nan 0.000 0.432 82 L N -1.243 119.995 121.223 0.026 0.000 2.012 82 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 82 L C 2.489 179.368 176.870 0.014 0.000 1.073 82 L CA 1.540 56.389 54.840 0.014 0.000 0.748 82 L CB -0.870 41.201 42.059 0.021 0.000 0.891 82 L HN 0.250 nan 8.230 nan 0.000 0.431 83 S N -0.894 114.819 115.700 0.021 0.000 2.359 83 S HA -0.265 4.204 4.470 -0.001 0.000 0.224 83 S C 2.140 176.750 174.600 0.017 0.000 1.035 83 S CA 1.589 59.800 58.200 0.019 0.000 1.018 83 S CB -0.675 62.538 63.200 0.021 0.000 0.876 83 S HN 0.543 nan 8.310 nan 0.000 0.448 84 c N 1.610 120.223 118.600 0.021 0.000 2.436 84 c HA -0.013 4.556 4.570 -0.001 0.000 0.277 84 c C 2.457 176.555 174.090 0.014 0.000 1.241 84 c CA 0.493 56.835 56.329 0.021 0.000 1.721 84 c CB -1.464 41.063 42.510 0.029 0.000 2.043 84 c HN 0.593 nan 8.230 nan 0.000 0.472 85 I N 1.032 121.605 120.570 0.006 0.000 2.194 85 I HA -0.227 3.942 4.170 -0.001 0.000 0.246 85 I C 1.967 178.082 176.117 -0.004 0.000 1.093 85 I CA 2.023 63.319 61.300 -0.007 0.000 1.355 85 I CB -0.587 37.400 38.000 -0.022 0.000 1.046 85 I HN 0.377 nan 8.210 nan 0.000 0.413 86 D N 0.573 120.973 120.400 0.001 0.000 2.309 86 D HA -0.120 4.519 4.640 -0.001 0.000 0.212 86 D C 1.640 177.944 176.300 0.006 0.000 0.968 86 D CA 1.024 55.025 54.000 0.002 0.000 0.882 86 D CB -0.112 40.690 40.800 0.004 0.000 0.918 86 D HN 0.349 nan 8.370 nan 0.000 0.503 87 R N -0.294 120.212 120.500 0.010 0.000 2.577 87 R HA 0.221 4.560 4.340 -0.001 0.000 0.344 87 R C -0.296 176.014 176.300 0.018 0.000 1.037 87 R CA -0.194 55.914 56.100 0.013 0.000 1.102 87 R CB 1.291 31.599 30.300 0.014 0.000 1.313 87 R HN -0.103 nan 8.270 nan 0.000 0.561 88 V N 1.808 121.733 119.914 0.018 0.000 2.555 88 V HA 0.186 4.305 4.120 -0.001 0.000 0.286 88 V C 0.291 176.402 176.094 0.028 0.000 1.044 88 V CA 0.320 62.637 62.300 0.027 0.000 1.026 88 V CB 1.145 32.983 31.823 0.025 0.000 0.981 88 V HN 0.473 nan 8.190 nan 0.000 0.480 89 S N 3.270 118.992 115.700 0.037 0.000 2.688 89 S HA 0.952 5.422 4.470 -0.001 0.000 0.275 89 S C -0.217 174.408 174.600 0.042 0.000 1.175 89 S CA -0.082 58.138 58.200 0.033 0.000 0.818 89 S CB 1.609 64.823 63.200 0.024 0.000 1.157 89 S HN 2.134 nan 8.310 nan 0.000 0.482 90 G N 0.171 108.992 108.800 0.034 0.000 2.660 90 G HA2 0.434 4.394 3.960 -0.001 0.000 0.247 90 G HA3 0.434 4.394 3.960 -0.001 0.000 0.247 90 G C 0.070 174.993 174.900 0.038 0.000 1.328 90 G CA -0.119 45.003 45.100 0.036 0.000 0.884 90 G HN 2.026 nan 8.290 nan 0.000 0.531 91 A N -0.447 122.395 122.820 0.038 0.000 2.445 91 A HA 0.707 5.026 4.320 -0.001 0.000 0.242 91 A C 0.973 178.585 177.584 0.048 0.000 1.075 91 A CA 1.645 53.701 52.037 0.031 0.000 0.777 91 A CB 0.635 19.653 19.000 0.030 0.000 1.013 91 A HN 2.068 nan 8.150 nan 0.000 0.493 92 T N 0.447 115.004 114.554 0.005 0.000 2.884 92 T HA 0.602 4.952 4.350 -0.001 0.000 0.277 92 T C 0.008 174.691 174.700 -0.029 0.000 0.976 92 T CA -0.493 61.595 62.100 -0.021 0.000 0.956 92 T CB -0.002 68.758 68.868 -0.179 0.000 1.113 92 T HN 0.686 nan 8.240 nan 0.000 0.554 93 F N 1.405 121.351 119.950 -0.007 0.000 2.418 93 F HA 0.587 5.113 4.527 -0.001 0.000 0.341 93 F C -2.184 173.599 175.800 -0.029 0.000 1.120 93 F CA -2.844 55.144 58.000 -0.021 0.000 1.232 93 F CB -1.060 37.915 39.000 -0.041 0.000 1.175 93 F HN 0.228 nan 8.300 nan 0.000 0.569 94 P HA 0.211 nan 4.420 nan 0.000 0.268 94 P C 0.664 178.004 177.300 0.068 0.000 1.205 94 P CA 0.659 63.778 63.100 0.032 0.000 0.771 94 P CB 1.041 32.772 31.700 0.052 0.000 0.858 95 G N 1.684 110.474 108.800 -0.016 0.000 2.159 95 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.256 95 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.256 95 G C 0.376 175.256 174.900 -0.033 0.000 0.977 95 G CA -0.167 44.938 45.100 0.008 0.000 0.652 95 G HN 0.730 nan 8.290 nan 0.000 0.531 96 N N 0.852 119.381 118.700 -0.286 0.000 2.416 96 N HA 0.216 4.956 4.740 -0.001 0.000 0.271 96 N C 1.515 176.887 175.510 -0.231 0.000 1.245 96 N CA -0.031 52.708 53.050 -0.518 0.000 0.940 96 N CB 0.489 38.233 38.487 -1.239 0.000 1.175 96 N HN 0.243 nan 8.380 nan 0.000 0.483 97 K N 1.565 121.903 120.400 -0.103 0.000 2.459 97 K HA 0.068 4.387 4.320 -0.001 0.000 0.193 97 K C 0.318 176.898 176.600 -0.034 0.000 1.030 97 K CA 0.102 56.353 56.287 -0.061 0.000 1.026 97 K CB -0.228 32.246 32.500 -0.043 0.000 0.809 97 K HN 0.462 nan 8.250 nan 0.000 0.504 98 c N 1.621 120.214 118.600 -0.011 0.000 2.362 98 c HA 0.257 4.826 4.570 -0.001 0.000 0.363 98 c C 0.836 174.962 174.090 0.060 0.000 1.220 98 c CA -1.197 55.181 56.329 0.083 0.000 2.379 98 c CB 0.508 43.188 42.510 0.284 0.000 2.351 98 c HN 0.378 nan 8.230 nan 0.000 0.582 99 N N 0.812 119.554 118.700 0.070 0.000 2.422 99 N HA 0.172 4.911 4.740 -0.001 0.000 0.266 99 N C 0.781 176.334 175.510 0.072 0.000 1.007 99 N CA -0.150 52.927 53.050 0.045 0.000 0.941 99 N CB 1.435 39.933 38.487 0.019 0.000 1.115 99 N HN 0.453 nan 8.380 nan 0.000 0.492 100 V N 4.237 124.194 119.914 0.073 0.000 2.231 100 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 100 V C 2.382 178.470 176.094 -0.010 0.000 1.054 100 V CA 2.448 64.789 62.300 0.069 0.000 1.015 100 V CB -1.023 30.847 31.823 0.079 0.000 0.638 100 V HN 0.852 nan 8.190 nan 0.000 0.444 101 G N -1.620 107.178 108.800 -0.003 0.000 2.418 101 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 101 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 101 G C 1.556 176.441 174.900 -0.024 0.000 1.158 101 G CA 1.015 46.106 45.100 -0.015 0.000 0.771 101 G HN 0.540 nan 8.290 nan 0.000 0.545 102 Q N -0.286 119.506 119.800 -0.014 0.000 2.020 102 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 102 Q C 2.667 178.649 176.000 -0.029 0.000 0.982 102 Q CA 2.012 57.807 55.803 -0.013 0.000 0.838 102 Q CB -0.316 28.423 28.738 0.002 0.000 0.899 102 Q HN 0.429 nan 8.270 nan 0.000 0.423 103 T N 0.654 115.181 114.554 -0.045 0.000 2.746 103 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 103 T C 1.758 176.371 174.700 -0.144 0.000 1.039 103 T CA 1.201 63.241 62.100 -0.099 0.000 1.142 103 T CB -0.371 68.388 68.868 -0.181 0.000 0.866 103 T HN 0.471 nan 8.240 nan 0.000 0.444 104 A N 1.826 124.556 122.820 -0.150 0.000 1.933 104 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 104 A C 2.587 180.127 177.584 -0.074 0.000 1.175 104 A CA 2.186 54.149 52.037 -0.123 0.000 0.628 104 A CB -0.893 18.051 19.000 -0.092 0.000 0.814 104 A HN 0.613 nan 8.150 nan 0.000 0.444 105 S N -0.438 115.230 115.700 -0.053 0.000 2.383 105 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 105 S C 1.759 176.339 174.600 -0.034 0.000 1.026 105 S CA 1.416 59.594 58.200 -0.035 0.000 0.981 105 S CB -0.859 62.326 63.200 -0.025 0.000 0.818 105 S HN 0.254 nan 8.310 nan 0.000 0.472 106 V N 2.156 122.049 119.914 -0.036 0.000 2.307 106 V HA -0.101 4.018 4.120 -0.001 0.000 0.245 106 V C 2.495 178.567 176.094 -0.036 0.000 1.045 106 V CA 1.873 64.156 62.300 -0.028 0.000 1.024 106 V CB -0.776 31.037 31.823 -0.017 0.000 0.651 106 V HN 0.488 nan 8.190 nan 0.000 0.449 107 I N -0.524 120.013 120.570 -0.055 0.000 2.179 107 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 107 I C 2.772 178.858 176.117 -0.053 0.000 1.088 107 I CA 1.642 62.905 61.300 -0.063 0.000 1.357 107 I CB -0.480 37.465 38.000 -0.090 0.000 1.051 107 I HN 0.177 nan 8.210 nan 0.000 0.409 108 R N 0.974 121.446 120.500 -0.047 0.000 2.083 108 R HA -0.177 4.163 4.340 -0.001 0.000 0.237 108 R C 2.354 178.642 176.300 -0.019 0.000 1.137 108 R CA 1.823 57.904 56.100 -0.032 0.000 0.951 108 R CB -0.681 29.603 30.300 -0.027 0.000 0.851 108 R HN 0.478 nan 8.270 nan 0.000 0.434 109 G N -0.048 108.741 108.800 -0.020 0.000 2.446 109 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 109 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 109 G C 1.427 176.324 174.900 -0.005 0.000 1.168 109 G CA 1.014 46.106 45.100 -0.013 0.000 0.771 109 G HN 0.238 nan 8.290 nan 0.000 0.551 110 V N 1.413 121.321 119.914 -0.009 0.000 2.358 110 V HA -0.122 3.998 4.120 -0.001 0.000 0.246 110 V C 2.776 178.879 176.094 0.015 0.000 1.047 110 V CA 1.132 63.432 62.300 0.000 0.000 1.035 110 V CB -0.298 31.517 31.823 -0.014 0.000 0.658 110 V HN 0.279 nan 8.190 nan 0.000 0.452 111 I N 0.030 120.600 120.570 0.000 0.000 2.315 111 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 111 I C 2.462 178.607 176.117 0.047 0.000 1.117 111 I CA 1.288 62.597 61.300 0.016 0.000 1.404 111 I CB -1.264 36.721 38.000 -0.025 0.000 1.071 111 I HN 0.457 nan 8.210 nan 0.000 0.419 112 E N 0.590 120.811 120.200 0.035 0.000 2.058 112 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 112 E C 2.090 178.742 176.600 0.087 0.000 0.997 112 E CA 2.131 58.561 56.400 0.050 0.000 0.801 112 E CB -0.168 29.545 29.700 0.021 0.000 0.746 112 E HN 0.429 nan 8.360 nan 0.000 0.450 113 T N 0.770 115.369 114.554 0.075 0.000 2.788 113 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 113 T C 1.975 176.768 174.700 0.155 0.000 1.044 113 T CA 1.159 63.328 62.100 0.114 0.000 1.139 113 T CB -0.233 68.678 68.868 0.073 0.000 0.867 113 T HN 0.266 nan 8.240 nan 0.000 0.454 114 A N 1.021 123.914 122.820 0.122 0.000 1.902 114 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 114 A C 2.586 180.238 177.584 0.113 0.000 1.181 114 A CA 1.317 53.433 52.037 0.131 0.000 0.623 114 A CB -1.018 18.070 19.000 0.147 0.000 0.818 114 A HN 0.352 nan 8.150 nan 0.000 0.443 115 V N -1.194 118.791 119.914 0.117 0.000 2.261 115 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 115 V C 2.272 178.432 176.094 0.109 0.000 1.047 115 V CA 2.240 64.603 62.300 0.105 0.000 1.015 115 V CB -0.985 30.899 31.823 0.103 0.000 0.642 115 V HN 0.630 nan 8.190 nan 0.000 0.446 116 F N 1.451 121.408 119.950 0.011 0.000 2.095 116 F HA -0.212 4.315 4.527 0.000 0.000 0.298 116 F C 2.306 178.094 175.800 -0.020 0.000 1.104 116 F CA 1.604 59.603 58.000 -0.001 0.000 1.232 116 F CB -0.677 38.323 39.000 0.000 0.000 0.987 116 F HN 0.073 nan 8.300 nan 0.000 0.475 117 A N 0.271 123.079 122.820 -0.019 0.000 1.908 117 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 117 A C 2.513 179.944 177.584 -0.255 0.000 1.181 117 A CA 1.870 53.826 52.037 -0.136 0.000 0.627 117 A CB -1.844 17.165 19.000 0.014 0.000 0.818 117 A HN 0.536 nan 8.150 nan 0.000 0.445 118 G N -0.484 108.204 108.800 -0.186 0.000 2.421 118 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 118 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 118 G C 1.690 176.363 174.900 -0.380 0.000 1.171 118 G CA 1.127 46.056 45.100 -0.285 0.000 0.775 118 G HN 0.574 nan 8.290 nan 0.000 0.543 119 K N -0.253 120.027 120.400 -0.201 0.000 2.063 119 K HA -0.035 4.285 4.320 -0.001 0.000 0.208 119 K C 2.435 178.875 176.600 -0.267 0.000 1.048 119 K CA 0.908 57.102 56.287 -0.156 0.000 0.928 119 K CB -0.201 32.229 32.500 -0.117 0.000 0.713 119 K HN 0.173 nan 8.250 nan 0.000 0.442 120 I N 1.374 121.671 120.570 -0.454 0.000 2.163 120 I HA -0.256 3.913 4.170 -0.001 0.000 0.243 120 I C 2.190 178.134 176.117 -0.289 0.000 1.085 120 I CA 1.581 62.632 61.300 -0.416 0.000 1.347 120 I CB -0.936 36.725 38.000 -0.565 0.000 1.044 120 I HN 0.182 nan 8.210 nan 0.000 0.408 121 L N -0.670 120.333 121.223 -0.366 0.000 2.362 121 L HA -0.178 4.162 4.340 -0.001 0.000 0.219 121 L C 2.111 178.823 176.870 -0.264 0.000 1.134 121 L CA 0.982 55.622 54.840 -0.333 0.000 0.807 121 L CB -0.622 41.194 42.059 -0.405 0.000 0.927 121 L HN 0.372 nan 8.230 nan 0.000 0.447 122 H N -1.638 117.375 119.070 -0.096 0.000 2.654 122 H HA 0.073 4.628 4.556 -0.002 0.000 0.264 122 H C 1.734 177.024 175.328 -0.063 0.000 0.954 122 H CA -0.024 55.980 56.048 -0.073 0.000 1.199 122 H CB 0.437 30.157 29.762 -0.069 0.000 1.446 122 H HN 0.116 nan 8.280 nan 0.000 0.516 123 K N 0.748 121.150 120.400 0.004 0.000 2.439 123 K HA -0.014 4.305 4.320 -0.001 0.000 0.197 123 K C 1.960 178.549 176.600 -0.017 0.000 1.041 123 K CA 0.316 56.594 56.287 -0.014 0.000 0.970 123 K CB 0.313 32.785 32.500 -0.047 0.000 0.773 123 K HN 0.184 nan 8.250 nan 0.000 0.479 124 R N 0.658 121.143 120.500 -0.024 0.000 2.140 124 R HA -0.022 4.318 4.340 -0.001 0.000 0.213 124 R C -0.144 176.154 176.300 -0.004 0.000 1.059 124 R CA 0.707 56.794 56.100 -0.022 0.000 1.000 124 R CB 0.432 30.708 30.300 -0.040 0.000 0.910 124 R HN 0.077 nan 8.270 nan 0.000 0.455 125 D N 0.000 120.409 120.400 0.015 0.000 6.856 125 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 125 D CA 0.000 54.012 54.000 0.019 0.000 0.868 125 D CB 0.000 40.824 40.800 0.039 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683