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 3lyh_1_B DATA FIRST_RESID 3 DATA SEQUENCE QPHQIILLAH GSSDARWCET FEKLAEPTVE SIENAAIAYX ELAEPSLDTI DATA SEQUENCE VNRAKGQGVE QFTVVPLFLA AGXHLRKDVP AXIERLEAEH GVTIRLAEPI DATA SEQUENCE GKNPRLGLAI RDVVKEELER SEH 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 3 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 4 P HA 0.676 nan 4.420 nan 0.000 0.288 4 P C -1.237 176.015 177.300 -0.080 0.000 1.267 4 P CA -0.298 62.777 63.100 -0.042 0.000 0.815 4 P CB 1.078 32.738 31.700 -0.066 0.000 0.989 5 H N 0.803 119.790 119.070 -0.140 0.000 2.551 5 H HA 0.324 4.879 4.556 -0.001 0.000 0.321 5 H C -0.299 174.914 175.328 -0.192 0.000 1.028 5 H CA -0.541 55.403 56.048 -0.173 0.000 1.215 5 H CB 1.324 31.026 29.762 -0.100 0.000 1.414 5 H HN 0.271 nan 8.280 nan 0.000 0.480 6 Q N 4.741 124.252 119.800 -0.482 0.000 2.279 6 Q HA 0.239 4.579 4.340 -0.001 0.000 0.256 6 Q C -1.013 174.942 176.000 -0.075 0.000 0.937 6 Q CA -0.434 55.185 55.803 -0.307 0.000 0.933 6 Q CB 0.404 28.805 28.738 -0.562 0.000 1.189 6 Q HN 0.599 nan 8.270 nan 0.000 0.417 7 I N 5.988 126.581 120.570 0.039 0.000 2.353 7 I HA 0.293 4.462 4.170 -0.001 0.000 0.293 7 I C -0.153 176.013 176.117 0.081 0.000 0.992 7 I CA -0.486 60.868 61.300 0.090 0.000 1.268 7 I CB 0.965 39.008 38.000 0.071 0.000 1.387 7 I HN 0.722 nan 8.210 nan 0.000 0.478 8 I N 7.070 127.699 120.570 0.099 0.000 2.355 8 I HA 0.297 4.467 4.170 -0.001 0.000 0.288 8 I C -0.233 175.903 176.117 0.031 0.000 0.999 8 I CA -0.579 60.759 61.300 0.063 0.000 1.163 8 I CB 1.418 39.462 38.000 0.074 0.000 1.316 8 I HN 0.235 nan 8.210 nan 0.000 0.454 9 L N 6.897 128.118 121.223 -0.003 0.000 2.278 9 L HA 0.322 4.662 4.340 -0.001 0.000 0.287 9 L C -0.471 176.360 176.870 -0.064 0.000 1.072 9 L CA -0.442 54.388 54.840 -0.017 0.000 0.819 9 L CB 0.863 42.908 42.059 -0.024 0.000 1.176 9 L HN 0.428 nan 8.230 nan 0.000 0.435 10 L N 4.379 125.588 121.223 -0.023 0.000 2.280 10 L HA 0.728 5.067 4.340 -0.001 0.000 0.287 10 L C -0.023 176.817 176.870 -0.050 0.000 1.023 10 L CA 0.063 54.885 54.840 -0.031 0.000 0.819 10 L CB 1.239 43.324 42.059 0.043 0.000 1.212 10 L HN 0.654 nan 8.230 nan 0.000 0.420 11 A N 3.460 126.143 122.820 -0.228 0.000 2.354 11 A HA 0.598 4.918 4.320 -0.001 0.000 0.321 11 A C -0.746 176.743 177.584 -0.157 0.000 1.125 11 A CA -0.653 51.101 52.037 -0.471 0.000 0.799 11 A CB 0.552 19.076 19.000 -0.794 0.000 1.293 11 A HN 0.721 nan 8.150 nan 0.000 0.452 12 H N 0.156 119.152 119.070 -0.124 0.000 2.815 12 H HA 0.336 4.892 4.556 -0.001 0.000 0.350 12 H C 0.987 176.501 175.328 0.310 0.000 1.080 12 H CA 1.142 57.297 56.048 0.179 0.000 1.433 12 H CB 1.004 30.906 29.762 0.234 0.000 1.432 12 H HN 0.849 nan 8.280 nan 0.000 0.592 13 G N 0.535 109.558 108.800 0.372 0.000 2.535 13 G HA2 0.434 4.394 3.960 -0.001 0.000 0.303 13 G HA3 0.434 4.394 3.960 -0.001 0.000 0.303 13 G C -0.578 174.247 174.900 -0.125 0.000 1.237 13 G CA -0.319 44.830 45.100 0.081 0.000 0.986 13 G HN 0.587 nan 8.290 nan 0.000 0.494 14 S N -2.517 113.054 115.700 -0.214 0.000 2.578 14 S HA 0.358 4.828 4.470 -0.001 0.000 0.272 14 S C 0.914 175.409 174.600 -0.175 0.000 1.145 14 S CA 0.369 58.387 58.200 -0.304 0.000 0.835 14 S CB 0.971 63.798 63.200 -0.622 0.000 1.104 14 S HN 1.301 nan 8.310 nan 0.000 0.458 15 S N 1.291 116.902 115.700 -0.149 0.000 2.522 15 S HA 0.072 4.541 4.470 -0.001 0.000 0.227 15 S C 0.321 174.889 174.600 -0.052 0.000 0.986 15 S CA 0.685 58.831 58.200 -0.090 0.000 0.929 15 S CB -0.541 62.613 63.200 -0.077 0.000 0.769 15 S HN 0.715 nan 8.310 nan 0.000 0.529 16 D N 1.325 121.694 120.400 -0.053 0.000 2.358 16 D HA 0.546 5.185 4.640 -0.001 0.000 0.258 16 D C 1.134 177.498 176.300 0.107 0.000 1.223 16 D CA 0.406 54.423 54.000 0.028 0.000 0.886 16 D CB 1.025 41.850 40.800 0.041 0.000 1.120 16 D HN 0.161 nan 8.370 nan 0.000 0.482 17 A N 3.687 126.554 122.820 0.078 0.000 1.902 17 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 17 A C 2.269 179.925 177.584 0.120 0.000 1.181 17 A CA 1.373 53.459 52.037 0.081 0.000 0.623 17 A CB -0.449 18.581 19.000 0.049 0.000 0.818 17 A HN 0.480 nan 8.150 nan 0.000 0.443 18 R N -1.150 119.426 120.500 0.126 0.000 2.081 18 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 18 R C 2.049 178.455 176.300 0.178 0.000 1.131 18 R CA 1.655 57.828 56.100 0.120 0.000 0.960 18 R CB -1.253 29.107 30.300 0.101 0.000 0.856 18 R HN 0.887 nan 8.270 nan 0.000 0.436 19 W N 0.311 121.648 121.300 0.062 0.000 2.332 19 W HA -0.255 4.405 4.660 -0.000 0.000 0.321 19 W C 2.169 178.832 176.519 0.240 0.000 1.219 19 W CA 1.830 59.258 57.345 0.138 0.000 1.277 19 W CB -1.110 28.425 29.460 0.124 0.000 1.161 19 W HN 0.393 nan 8.180 nan 0.000 0.476 20 C N 0.600 120.156 119.300 0.427 0.000 2.429 20 C HA -0.203 4.257 4.460 -0.001 0.000 0.277 20 C C 2.742 177.875 174.990 0.238 0.000 1.262 20 C CA 1.545 60.753 59.018 0.316 0.000 1.733 20 C CB -1.432 26.375 27.740 0.112 0.000 2.010 20 C HN 0.480 nan 8.230 nan 0.000 0.483 21 E N 0.862 121.147 120.200 0.141 0.000 2.085 21 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 21 E C 1.875 178.481 176.600 0.010 0.000 0.994 21 E CA 2.044 58.489 56.400 0.075 0.000 0.801 21 E CB -0.213 29.516 29.700 0.048 0.000 0.743 21 E HN 0.615 nan 8.360 nan 0.000 0.453 22 T N 0.306 114.820 114.554 -0.067 0.000 2.746 22 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 22 T C 1.544 176.043 174.700 -0.335 0.000 1.039 22 T CA 1.544 63.494 62.100 -0.250 0.000 1.142 22 T CB -0.453 68.176 68.868 -0.397 0.000 0.866 22 T HN 0.186 nan 8.240 nan 0.000 0.444 23 F N 1.516 121.366 119.950 -0.168 0.000 2.186 23 F HA -0.006 4.520 4.527 -0.000 0.000 0.299 23 F C 2.659 178.424 175.800 -0.058 0.000 1.090 23 F CA 0.710 58.628 58.000 -0.137 0.000 1.307 23 F CB -0.260 38.675 39.000 -0.109 0.000 1.019 23 F HN 0.068 nan 8.300 nan 0.000 0.489 24 E N 0.321 120.624 120.200 0.171 0.000 2.077 24 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 24 E C 2.327 178.945 176.600 0.030 0.000 0.989 24 E CA 1.215 57.680 56.400 0.107 0.000 0.800 24 E CB -0.385 29.391 29.700 0.127 0.000 0.746 24 E HN 0.239 nan 8.360 nan 0.000 0.452 25 K N 0.625 121.020 120.400 -0.009 0.000 2.097 25 K HA -0.034 4.286 4.320 -0.001 0.000 0.205 25 K C 2.442 179.005 176.600 -0.061 0.000 1.050 25 K CA 0.524 56.788 56.287 -0.039 0.000 0.938 25 K CB -0.680 31.785 32.500 -0.058 0.000 0.718 25 K HN 0.193 nan 8.250 nan 0.000 0.442 26 L N 0.136 121.299 121.223 -0.100 0.000 2.079 26 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 26 L C 2.597 179.441 176.870 -0.044 0.000 1.081 26 L CA 1.526 56.304 54.840 -0.104 0.000 0.752 26 L CB -0.484 41.468 42.059 -0.179 0.000 0.896 26 L HN 0.315 nan 8.230 nan 0.000 0.433 27 A N -1.005 121.806 122.820 -0.016 0.000 2.123 27 A HA -0.157 4.162 4.320 -0.001 0.000 0.214 27 A C 2.176 179.754 177.584 -0.009 0.000 1.152 27 A CA 0.938 52.971 52.037 -0.007 0.000 0.728 27 A CB -0.277 18.720 19.000 -0.005 0.000 0.814 27 A HN 0.430 nan 8.150 nan 0.000 0.464 28 E N 0.259 120.453 120.200 -0.010 0.000 2.077 28 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 28 E C -0.793 175.802 176.600 -0.008 0.000 0.989 28 E CA 1.483 57.879 56.400 -0.006 0.000 0.800 28 E CB -0.540 29.156 29.700 -0.007 0.000 0.746 28 E HN 0.423 nan 8.360 nan 0.000 0.452 29 P HA -0.129 nan 4.420 nan 0.000 0.215 29 P C 1.131 178.426 177.300 -0.008 0.000 1.153 29 P CA 1.697 64.790 63.100 -0.012 0.000 0.853 29 P CB -0.028 31.662 31.700 -0.016 0.000 0.788 30 T N -0.725 113.825 114.554 -0.008 0.000 2.674 30 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 30 T C 1.855 176.554 174.700 -0.002 0.000 1.039 30 T CA 1.345 63.443 62.100 -0.004 0.000 1.150 30 T CB -1.107 67.760 68.868 -0.001 0.000 0.864 30 T HN -0.126 nan 8.240 nan 0.000 0.427 31 V N 1.698 121.611 119.914 -0.002 0.000 2.392 31 V HA -0.123 3.997 4.120 -0.001 0.000 0.249 31 V C 2.558 178.651 176.094 -0.000 0.000 1.059 31 V CA 1.579 63.879 62.300 -0.000 0.000 1.051 31 V CB -0.475 31.349 31.823 0.001 0.000 0.658 31 V HN 0.414 nan 8.190 nan 0.000 0.455 32 E N -0.431 119.768 120.200 -0.001 0.000 2.318 32 E HA 0.013 4.363 4.350 -0.001 0.000 0.193 32 E C 2.318 178.917 176.600 -0.003 0.000 0.998 32 E CA 0.819 57.218 56.400 -0.001 0.000 0.859 32 E CB 0.134 29.833 29.700 -0.002 0.000 0.812 32 E HN 0.550 nan 8.360 nan 0.000 0.492 33 S N -0.037 115.661 115.700 -0.004 0.000 2.492 33 S HA 0.137 4.607 4.470 -0.001 0.000 0.218 33 S C 0.843 175.440 174.600 -0.005 0.000 1.016 33 S CA 0.063 58.261 58.200 -0.005 0.000 0.916 33 S CB 0.749 63.945 63.200 -0.006 0.000 0.791 33 S HN 0.040 nan 8.310 nan 0.000 0.513 34 I N 2.169 122.737 120.570 -0.004 0.000 2.530 34 I HA 0.416 4.585 4.170 -0.001 0.000 0.297 34 I C -0.075 176.040 176.117 -0.004 0.000 1.011 34 I CA -1.019 60.279 61.300 -0.003 0.000 1.107 34 I CB 1.331 39.331 38.000 -0.001 0.000 1.285 34 I HN -0.010 nan 8.210 nan 0.000 0.436 35 E N 4.538 124.735 120.200 -0.006 0.000 2.383 35 E HA 0.128 4.478 4.350 -0.001 0.000 0.264 35 E C -0.081 176.512 176.600 -0.011 0.000 1.050 35 E CA -0.035 56.359 56.400 -0.009 0.000 0.896 35 E CB 0.335 30.028 29.700 -0.012 0.000 0.982 35 E HN 0.420 nan 8.360 nan 0.000 0.424 36 N N -0.508 118.181 118.700 -0.017 0.000 2.727 36 N HA -0.195 4.545 4.740 -0.001 0.000 0.251 36 N C -1.100 174.400 175.510 -0.016 0.000 1.040 36 N CA 1.064 54.096 53.050 -0.030 0.000 0.712 36 N CB -1.282 37.169 38.487 -0.059 0.000 0.912 36 N HN 0.506 nan 8.380 nan 0.000 0.545 37 A N -0.564 122.255 122.820 -0.002 0.000 2.393 37 A HA 0.932 5.252 4.320 -0.001 0.000 0.306 37 A C -0.426 177.163 177.584 0.008 0.000 1.050 37 A CA 0.174 52.216 52.037 0.009 0.000 0.724 37 A CB 2.067 21.073 19.000 0.010 0.000 1.248 37 A HN 0.734 nan 8.150 nan 0.000 0.424 38 A N 1.679 124.505 122.820 0.010 0.000 2.572 38 A HA 0.721 5.041 4.320 -0.001 0.000 0.295 38 A C -0.958 176.609 177.584 -0.028 0.000 1.072 38 A CA -0.388 51.648 52.037 -0.001 0.000 0.691 38 A CB 0.848 19.855 19.000 0.011 0.000 1.291 38 A HN 1.365 nan 8.150 nan 0.000 0.404 39 I N 1.162 121.694 120.570 -0.062 0.000 2.472 39 I HA 0.662 4.831 4.170 -0.001 0.000 0.290 39 I C 0.252 176.242 176.117 -0.212 0.000 1.016 39 I CA -0.046 61.159 61.300 -0.158 0.000 1.348 39 I CB 1.336 39.208 38.000 -0.214 0.000 1.417 39 I HN 0.926 nan 8.210 nan 0.000 0.521 40 A N 5.907 128.551 122.820 -0.294 0.000 2.515 40 A HA 0.724 5.043 4.320 -0.001 0.000 0.296 40 A C -1.808 175.542 177.584 -0.390 0.000 1.094 40 A CA -0.416 51.472 52.037 -0.248 0.000 0.718 40 A CB 1.060 20.012 19.000 -0.079 0.000 1.307 40 A HN 0.668 nan 8.150 nan 0.000 0.408 44 L N -2.332 118.897 121.223 0.010 0.000 5.272 44 L HA -0.300 4.039 4.340 -0.001 0.000 0.439 44 L C 0.413 177.235 176.870 -0.081 0.000 1.014 44 L CA 1.777 56.590 54.840 -0.045 0.000 1.156 44 L CB -1.748 40.260 42.059 -0.084 0.000 1.767 44 L HN 0.856 nan 8.230 nan 0.000 0.703 45 A N -0.804 121.963 122.820 -0.088 0.000 2.556 45 A HA 0.793 5.112 4.320 -0.001 0.000 0.294 45 A C -0.478 177.106 177.584 0.001 0.000 1.091 45 A CA -0.607 51.327 52.037 -0.171 0.000 0.704 45 A CB 1.778 20.419 19.000 -0.598 0.000 1.300 45 A HN 0.027 nan 8.150 nan 0.000 0.406 46 E N 1.365 121.590 120.200 0.041 0.000 2.222 46 E HA 0.566 4.915 4.350 -0.001 0.000 0.272 46 E C -2.466 174.291 176.600 0.262 0.000 0.982 46 E CA -1.583 54.901 56.400 0.140 0.000 0.842 46 E CB 1.585 31.333 29.700 0.080 0.000 1.144 46 E HN 0.512 nan 8.360 nan 0.000 0.397 47 P HA 0.129 nan 4.420 nan 0.000 0.288 47 P C -0.321 177.078 177.300 0.165 0.000 1.267 47 P CA -0.445 62.747 63.100 0.154 0.000 0.815 47 P CB 0.958 32.713 31.700 0.092 0.000 0.989 48 S N 1.890 117.656 115.700 0.110 0.000 2.624 48 S HA 0.088 4.558 4.470 -0.001 0.000 0.263 48 S C 1.284 175.908 174.600 0.041 0.000 1.287 48 S CA -0.590 57.664 58.200 0.090 0.000 0.990 48 S CB 0.112 63.352 63.200 0.067 0.000 0.950 48 S HN 0.314 nan 8.310 nan 0.000 0.561 49 L N 0.922 122.158 121.223 0.023 0.000 2.046 49 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 49 L C 1.774 178.612 176.870 -0.055 0.000 1.077 49 L CA 1.984 56.809 54.840 -0.025 0.000 0.747 49 L CB -1.196 40.847 42.059 -0.027 0.000 0.896 49 L HN 0.759 nan 8.230 nan 0.000 0.432 50 D N -1.287 119.106 120.400 -0.012 0.000 2.106 50 D HA -0.197 4.442 4.640 -0.001 0.000 0.191 50 D C 2.110 178.379 176.300 -0.052 0.000 0.997 50 D CA 1.971 55.977 54.000 0.009 0.000 0.834 50 D CB -0.425 40.419 40.800 0.073 0.000 0.956 50 D HN 0.312 nan 8.370 nan 0.000 0.448 51 T N 0.798 115.343 114.554 -0.014 0.000 2.746 51 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 51 T C 1.880 176.561 174.700 -0.032 0.000 1.039 51 T CA 0.477 62.570 62.100 -0.012 0.000 1.142 51 T CB -0.037 68.845 68.868 0.022 0.000 0.866 51 T HN 0.069 nan 8.240 nan 0.000 0.444 52 I N 1.023 121.575 120.570 -0.030 0.000 2.252 52 I HA -0.070 4.100 4.170 -0.001 0.000 0.245 52 I C 2.520 178.622 176.117 -0.025 0.000 1.102 52 I CA 0.951 62.246 61.300 -0.009 0.000 1.385 52 I CB -1.389 36.616 38.000 0.009 0.000 1.064 52 I HN 0.125 nan 8.210 nan 0.000 0.414 53 V N 1.190 120.998 119.914 -0.176 0.000 2.358 53 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 53 V C 2.295 178.193 176.094 -0.327 0.000 1.047 53 V CA 1.998 64.072 62.300 -0.376 0.000 1.035 53 V CB -0.964 30.449 31.823 -0.683 0.000 0.658 53 V HN 0.383 nan 8.190 nan 0.000 0.452 54 N N 0.070 118.528 118.700 -0.403 0.000 2.104 54 N HA -0.180 4.559 4.740 -0.001 0.000 0.190 54 N C 2.002 177.458 175.510 -0.091 0.000 1.024 54 N CA 1.560 54.434 53.050 -0.293 0.000 0.853 54 N CB -0.142 38.256 38.487 -0.149 0.000 1.008 54 N HN 0.330 nan 8.380 nan 0.000 0.424 55 R N -0.449 120.026 120.500 -0.043 0.000 2.073 55 R HA 0.042 4.381 4.340 -0.001 0.000 0.229 55 R C 2.094 178.412 176.300 0.030 0.000 1.120 55 R CA 1.167 57.269 56.100 0.003 0.000 0.967 55 R CB -0.358 29.950 30.300 0.012 0.000 0.862 55 R HN 0.259 nan 8.270 nan 0.000 0.436 56 A N 1.321 124.189 122.820 0.080 0.000 1.930 56 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 56 A C 2.047 179.680 177.584 0.082 0.000 1.175 56 A CA 1.441 53.532 52.037 0.090 0.000 0.627 56 A CB -0.231 18.882 19.000 0.188 0.000 0.815 56 A HN 0.056 nan 8.150 nan 0.000 0.443 57 K N 0.169 120.650 120.400 0.134 0.000 2.025 57 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 57 K C 1.899 178.527 176.600 0.047 0.000 1.049 57 K CA 1.760 58.106 56.287 0.098 0.000 0.933 57 K CB -1.167 31.370 32.500 0.060 0.000 0.714 57 K HN 0.284 nan 8.250 nan 0.000 0.438 58 G N 0.107 108.923 108.800 0.028 0.000 2.499 58 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.221 58 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.221 58 G C 1.069 175.978 174.900 0.016 0.000 1.109 58 G CA 0.560 45.673 45.100 0.022 0.000 0.749 58 G HN 0.389 nan 8.290 nan 0.000 0.568 59 Q N -0.326 119.481 119.800 0.011 0.000 2.220 59 Q HA 0.237 4.577 4.340 -0.001 0.000 0.205 59 Q C 1.551 177.545 176.000 -0.010 0.000 0.865 59 Q CA 0.474 56.277 55.803 -0.001 0.000 0.960 59 Q CB 0.784 29.517 28.738 -0.007 0.000 1.097 59 Q HN 0.525 nan 8.270 nan 0.000 0.493 60 G N 0.489 109.288 108.800 -0.002 0.000 2.176 60 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.253 60 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.253 60 G C 0.234 175.113 174.900 -0.036 0.000 0.979 60 G CA 0.135 45.229 45.100 -0.009 0.000 0.641 60 G HN 0.239 nan 8.290 nan 0.000 0.530 61 V N 1.159 121.033 119.914 -0.066 0.000 2.530 61 V HA 0.447 4.566 4.120 -0.001 0.000 0.282 61 V C 0.992 177.008 176.094 -0.130 0.000 1.048 61 V CA 0.154 62.341 62.300 -0.189 0.000 0.997 61 V CB 1.572 33.172 31.823 -0.372 0.000 0.987 61 V HN 0.306 nan 8.190 nan 0.000 0.477 62 E N 1.972 122.083 120.200 -0.149 0.000 2.514 62 E HA 0.158 4.508 4.350 -0.001 0.000 0.215 62 E C 0.033 176.642 176.600 0.015 0.000 0.946 62 E CA 0.055 56.472 56.400 0.027 0.000 1.038 62 E CB 0.827 30.545 29.700 0.030 0.000 1.069 62 E HN 0.609 nan 8.360 nan 0.000 0.503 63 Q N 0.330 119.938 119.800 -0.320 0.000 2.331 63 Q HA 0.489 4.828 4.340 -0.001 0.000 0.267 63 Q C -0.878 174.594 176.000 -0.880 0.000 1.006 63 Q CA -0.369 55.234 55.803 -0.333 0.000 0.818 63 Q CB 1.618 30.217 28.738 -0.231 0.000 1.276 63 Q HN -0.070 nan 8.270 nan 0.000 0.450 64 F N -0.094 119.578 119.950 -0.463 0.000 2.588 64 F HA 0.533 5.059 4.527 -0.001 0.000 0.314 64 F C 0.169 175.881 175.800 -0.147 0.000 1.069 64 F CA -0.654 57.125 58.000 -0.368 0.000 0.931 64 F CB 2.394 41.301 39.000 -0.154 0.000 1.260 64 F HN 0.129 nan 8.300 nan 0.000 0.465 65 T N 1.872 116.555 114.554 0.214 0.000 2.881 65 T HA 0.455 4.805 4.350 -0.001 0.000 0.291 65 T C -0.995 173.806 174.700 0.168 0.000 0.990 65 T CA -0.563 61.692 62.100 0.258 0.000 0.976 65 T CB 1.489 70.552 68.868 0.324 0.000 0.970 65 T HN 0.270 nan 8.240 nan 0.000 0.438 66 V N 4.251 124.236 119.914 0.119 0.000 2.432 66 V HA 0.294 4.413 4.120 -0.001 0.000 0.271 66 V C 0.083 176.217 176.094 0.067 0.000 1.046 66 V CA -0.495 61.851 62.300 0.076 0.000 0.945 66 V CB 1.189 33.038 31.823 0.042 0.000 0.992 66 V HN 0.698 nan 8.190 nan 0.000 0.471 67 V N 8.491 128.444 119.914 0.065 0.000 2.311 67 V HA 0.304 4.424 4.120 -0.001 0.000 0.275 67 V C -2.331 173.812 176.094 0.082 0.000 1.022 67 V CA -1.996 60.342 62.300 0.064 0.000 0.830 67 V CB 1.431 33.287 31.823 0.055 0.000 1.012 67 V HN 0.737 nan 8.190 nan 0.000 0.452 68 P HA 0.186 nan 4.420 nan 0.000 0.271 68 P C -0.016 177.451 177.300 0.277 0.000 1.226 68 P CA 0.001 63.242 63.100 0.235 0.000 0.765 68 P CB 0.475 32.281 31.700 0.177 0.000 0.835 69 L N 4.580 125.922 121.223 0.200 0.000 2.583 69 L HA 0.280 4.620 4.340 -0.001 0.000 0.239 69 L C -0.382 176.422 176.870 -0.110 0.000 1.347 69 L CA 0.113 54.986 54.840 0.055 0.000 1.246 69 L CB -1.083 40.994 42.059 0.030 0.000 1.496 69 L HN 0.313 nan 8.230 nan 0.000 0.413 70 F N -0.683 119.306 119.950 0.065 0.000 2.556 70 F HA 0.313 4.840 4.527 -0.001 0.000 0.314 70 F C 0.807 176.646 175.800 0.065 0.000 1.106 70 F CA -0.667 57.378 58.000 0.075 0.000 0.911 70 F CB 1.788 40.808 39.000 0.034 0.000 1.190 70 F HN -0.044 nan 8.300 nan 0.000 0.448 71 L N 1.986 123.342 121.223 0.221 0.000 2.156 71 L HA 0.238 4.578 4.340 -0.001 0.000 0.208 71 L C 0.790 177.749 176.870 0.149 0.000 1.095 71 L CA 0.753 55.681 54.840 0.147 0.000 0.770 71 L CB -0.215 41.906 42.059 0.104 0.000 0.914 71 L HN 0.657 nan 8.230 nan 0.000 0.439 72 A N -0.767 122.169 122.820 0.194 0.000 2.574 72 A HA 0.749 5.069 4.320 -0.001 0.000 0.297 72 A C -0.926 176.740 177.584 0.136 0.000 1.062 72 A CA -0.348 51.770 52.037 0.135 0.000 0.686 72 A CB 0.997 20.058 19.000 0.102 0.000 1.285 72 A HN 0.000 nan 8.150 nan 0.000 0.403 73 A N 0.884 123.727 122.820 0.038 0.000 2.401 73 A HA 0.628 4.947 4.320 -0.001 0.000 0.259 73 A C 0.892 178.469 177.584 -0.013 0.000 1.103 73 A CA 0.374 52.373 52.037 -0.062 0.000 0.789 73 A CB -0.022 18.920 19.000 -0.096 0.000 1.035 73 A HN 2.007 nan 8.150 nan 0.000 0.491 77 L N 1.881 123.080 121.223 -0.040 0.000 2.263 77 L HA 0.070 4.410 4.340 -0.001 0.000 0.216 77 L C 2.327 179.107 176.870 -0.151 0.000 1.111 77 L CA 2.977 57.740 54.840 -0.129 0.000 0.773 77 L CB -1.950 39.922 42.059 -0.311 0.000 0.906 77 L HN 0.681 nan 8.230 nan 0.000 0.439 78 R N -0.679 119.754 120.500 -0.111 0.000 2.170 78 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 78 R C 2.596 178.863 176.300 -0.054 0.000 1.145 78 R CA 1.830 57.883 56.100 -0.079 0.000 0.984 78 R CB -0.085 30.184 30.300 -0.051 0.000 0.869 78 R HN 0.701 nan 8.270 nan 0.000 0.455 79 K N -0.958 119.416 120.400 -0.043 0.000 2.262 79 K HA 0.058 4.378 4.320 -0.001 0.000 0.200 79 K C 1.377 177.960 176.600 -0.028 0.000 1.058 79 K CA 0.755 57.025 56.287 -0.029 0.000 0.974 79 K CB -0.192 32.297 32.500 -0.018 0.000 0.910 79 K HN 0.199 nan 8.250 nan 0.000 0.484 80 D N 0.998 121.381 120.400 -0.028 0.000 2.117 80 D HA -0.064 4.575 4.640 -0.001 0.000 0.198 80 D C 1.915 178.199 176.300 -0.026 0.000 0.982 80 D CA 1.120 55.110 54.000 -0.017 0.000 0.828 80 D CB -0.365 40.436 40.800 0.003 0.000 0.967 80 D HN 0.048 nan 8.370 nan 0.000 0.464 81 V N 1.410 121.294 119.914 -0.050 0.000 2.307 81 V HA -0.145 3.974 4.120 -0.001 0.000 0.245 81 V C -0.665 175.406 176.094 -0.039 0.000 1.045 81 V CA 1.504 63.772 62.300 -0.053 0.000 1.024 81 V CB -1.450 30.319 31.823 -0.091 0.000 0.651 81 V HN 0.146 nan 8.190 nan 0.000 0.449 82 P HA -0.080 nan 4.420 nan 0.000 0.216 82 P C 0.800 178.087 177.300 -0.021 0.000 1.150 82 P CA 1.738 64.822 63.100 -0.026 0.000 0.837 82 P CB -0.125 31.561 31.700 -0.024 0.000 0.786 86 E N 2.442 122.630 120.200 -0.021 0.000 2.085 86 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 86 E C 2.080 178.665 176.600 -0.024 0.000 0.994 86 E CA 1.860 58.249 56.400 -0.018 0.000 0.801 86 E CB -0.045 29.646 29.700 -0.015 0.000 0.743 86 E HN 0.226 nan 8.360 nan 0.000 0.453 87 R N -0.282 120.202 120.500 -0.027 0.000 2.075 87 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 87 R C 2.433 178.705 176.300 -0.046 0.000 1.126 87 R CA 1.377 57.455 56.100 -0.036 0.000 0.963 87 R CB -0.299 29.982 30.300 -0.031 0.000 0.858 87 R HN 0.280 nan 8.270 nan 0.000 0.435 88 L N 0.410 121.617 121.223 -0.027 0.000 2.056 88 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 88 L C 2.302 179.179 176.870 0.011 0.000 1.078 88 L CA 1.433 56.283 54.840 0.016 0.000 0.749 88 L CB -0.383 41.673 42.059 -0.005 0.000 0.901 88 L HN 0.230 nan 8.230 nan 0.000 0.433 89 E N 0.183 120.370 120.200 -0.022 0.000 2.085 89 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 89 E C 2.290 178.885 176.600 -0.009 0.000 0.994 89 E CA 1.271 57.665 56.400 -0.010 0.000 0.801 89 E CB -0.170 29.527 29.700 -0.006 0.000 0.743 89 E HN 0.528 nan 8.360 nan 0.000 0.453 90 A N 1.283 124.084 122.820 -0.031 0.000 1.872 90 A HA -0.205 4.115 4.320 -0.001 0.000 0.214 90 A C 2.059 179.594 177.584 -0.082 0.000 1.187 90 A CA 1.374 53.385 52.037 -0.043 0.000 0.614 90 A CB -0.391 18.584 19.000 -0.042 0.000 0.826 90 A HN 0.233 nan 8.150 nan 0.000 0.442 91 E N -1.101 119.009 120.200 -0.151 0.000 2.110 91 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 91 E C 1.269 177.627 176.600 -0.404 0.000 0.988 91 E CA 1.275 57.492 56.400 -0.306 0.000 0.804 91 E CB -0.102 29.343 29.700 -0.427 0.000 0.745 91 E HN 0.759 nan 8.360 nan 0.000 0.458 92 H N -1.615 117.431 119.070 -0.039 0.000 2.652 92 H HA 0.203 4.759 4.556 -0.001 0.000 0.274 92 H C 0.824 176.147 175.328 -0.008 0.000 1.021 92 H CA 0.637 56.666 56.048 -0.031 0.000 1.187 92 H CB 1.176 30.900 29.762 -0.064 0.000 1.505 92 H HN 0.297 nan 8.280 nan 0.000 0.530 93 G N 2.193 111.033 108.800 0.067 0.000 2.350 93 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.298 93 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.298 93 G C 0.380 175.332 174.900 0.085 0.000 1.037 93 G CA 0.684 45.819 45.100 0.059 0.000 1.074 93 G HN 0.431 nan 8.290 nan 0.000 0.511 94 V N -3.738 116.230 119.914 0.090 0.000 3.126 94 V HA 0.976 5.096 4.120 -0.001 0.000 0.314 94 V C 0.197 176.351 176.094 0.099 0.000 1.138 94 V CA -0.624 61.753 62.300 0.129 0.000 1.034 94 V CB 2.165 34.096 31.823 0.179 0.000 1.075 94 V HN 0.417 nan 8.190 nan 0.000 0.442 95 T N 2.988 117.630 114.554 0.145 0.000 2.770 95 T HA 0.743 5.092 4.350 -0.001 0.000 0.283 95 T C -0.430 174.368 174.700 0.164 0.000 0.988 95 T CA 0.061 62.230 62.100 0.116 0.000 0.957 95 T CB 0.569 69.495 68.868 0.097 0.000 0.930 95 T HN 0.625 nan 8.240 nan 0.000 0.443 96 I N 2.878 123.510 120.570 0.103 0.000 2.439 96 I HA 0.432 4.602 4.170 -0.001 0.000 0.283 96 I C 0.173 176.343 176.117 0.088 0.000 1.023 96 I CA -0.880 60.484 61.300 0.106 0.000 1.100 96 I CB 1.794 39.796 38.000 0.003 0.000 1.238 96 I HN 0.343 nan 8.210 nan 0.000 0.445 97 R N 5.169 125.744 120.500 0.124 0.000 2.441 97 R HA 0.488 4.828 4.340 -0.001 0.000 0.284 97 R C -1.081 175.268 176.300 0.081 0.000 1.070 97 R CA -0.639 55.520 56.100 0.100 0.000 1.047 97 R CB 1.085 31.460 30.300 0.125 0.000 1.016 97 R HN 0.519 nan 8.270 nan 0.000 0.477 98 L N 4.624 125.876 121.223 0.049 0.000 2.264 98 L HA 0.456 4.795 4.340 -0.001 0.000 0.287 98 L C -0.555 176.333 176.870 0.031 0.000 1.039 98 L CA -0.032 54.827 54.840 0.032 0.000 0.829 98 L CB 0.884 42.947 42.059 0.008 0.000 1.211 98 L HN 0.803 nan 8.230 nan 0.000 0.427 99 A N 4.272 127.116 122.820 0.039 0.000 2.346 99 A HA 0.409 4.729 4.320 -0.001 0.000 0.252 99 A C 0.261 177.859 177.584 0.023 0.000 1.089 99 A CA -0.484 51.573 52.037 0.033 0.000 0.797 99 A CB 0.111 19.136 19.000 0.042 0.000 1.047 99 A HN 0.710 nan 8.150 nan 0.000 0.494 100 E N 1.025 121.238 120.200 0.020 0.000 2.418 100 E HA 0.169 4.518 4.350 -0.001 0.000 0.261 100 E C -2.153 174.467 176.600 0.034 0.000 1.070 100 E CA -1.182 55.229 56.400 0.018 0.000 0.931 100 E CB -0.230 29.481 29.700 0.018 0.000 0.954 100 E HN 0.410 nan 8.360 nan 0.000 0.439 101 P HA -0.020 nan 4.420 nan 0.000 0.269 101 P C 1.209 178.560 177.300 0.084 0.000 1.209 101 P CA 0.184 63.336 63.100 0.088 0.000 0.776 101 P CB 0.296 32.053 31.700 0.097 0.000 0.876 102 I N -0.094 120.536 120.570 0.099 0.000 2.315 102 I HA -0.161 4.009 4.170 -0.001 0.000 0.251 102 I C 1.934 178.086 176.117 0.059 0.000 1.125 102 I CA 1.980 63.321 61.300 0.068 0.000 1.392 102 I CB -1.410 36.626 38.000 0.060 0.000 1.065 102 I HN 0.330 nan 8.210 nan 0.000 0.424 103 G N 1.261 110.108 108.800 0.078 0.000 2.498 103 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.219 103 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.219 103 G C 1.596 176.524 174.900 0.047 0.000 1.119 103 G CA 0.174 45.312 45.100 0.063 0.000 0.766 103 G HN 0.323 nan 8.290 nan 0.000 0.552 104 K N 0.389 120.815 120.400 0.044 0.000 2.432 104 K HA 0.017 4.336 4.320 -0.001 0.000 0.196 104 K C 0.552 177.166 176.600 0.024 0.000 1.038 104 K CA -0.174 56.132 56.287 0.031 0.000 0.986 104 K CB -0.010 32.507 32.500 0.028 0.000 0.782 104 K HN 0.232 nan 8.250 nan 0.000 0.485 105 N N 1.619 120.334 118.700 0.024 0.000 2.472 105 N HA 0.051 4.790 4.740 -0.001 0.000 0.277 105 N C -2.092 173.427 175.510 0.014 0.000 1.081 105 N CA -1.559 51.501 53.050 0.017 0.000 0.973 105 N CB 1.668 40.165 38.487 0.017 0.000 1.105 105 N HN -0.202 nan 8.380 nan 0.000 0.470 106 P HA -0.067 nan 4.420 nan 0.000 0.219 106 P C 0.938 178.241 177.300 0.005 0.000 1.146 106 P CA 1.124 64.228 63.100 0.007 0.000 0.808 106 P CB 0.316 32.019 31.700 0.005 0.000 0.779 107 R N -0.897 119.605 120.500 0.004 0.000 2.105 107 R HA -0.094 4.245 4.340 -0.001 0.000 0.239 107 R C 2.126 178.427 176.300 0.001 0.000 1.135 107 R CA 0.939 57.040 56.100 0.001 0.000 0.967 107 R CB -0.873 29.427 30.300 0.000 0.000 0.861 107 R HN 0.196 nan 8.270 nan 0.000 0.442 108 L N -0.386 120.840 121.223 0.004 0.000 2.056 108 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 108 L C 2.455 179.326 176.870 0.002 0.000 1.078 108 L CA 1.975 56.817 54.840 0.003 0.000 0.749 108 L CB -1.567 40.498 42.059 0.010 0.000 0.901 108 L HN 0.340 nan 8.230 nan 0.000 0.433 109 G N -0.329 108.474 108.800 0.005 0.000 2.442 109 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 109 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 109 G C 1.760 176.660 174.900 0.000 0.000 1.141 109 G CA 0.547 45.649 45.100 0.004 0.000 0.763 109 G HN 0.316 nan 8.290 nan 0.000 0.554 110 L N 0.438 121.661 121.223 -0.001 0.000 2.072 110 L HA 0.031 4.370 4.340 -0.001 0.000 0.205 110 L C 3.399 180.265 176.870 -0.006 0.000 1.079 110 L CA 0.876 55.715 54.840 -0.003 0.000 0.752 110 L CB -0.433 41.624 42.059 -0.003 0.000 0.906 110 L HN 0.286 nan 8.230 nan 0.000 0.436 111 A N 0.531 123.346 122.820 -0.008 0.000 1.902 111 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 111 A C 2.226 179.802 177.584 -0.014 0.000 1.181 111 A CA 1.579 53.609 52.037 -0.013 0.000 0.623 111 A CB -0.697 18.293 19.000 -0.016 0.000 0.818 111 A HN 0.339 nan 8.150 nan 0.000 0.443 112 I N -1.036 119.527 120.570 -0.011 0.000 2.208 112 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 112 I C 2.721 178.833 176.117 -0.009 0.000 1.097 112 I CA 1.748 63.041 61.300 -0.011 0.000 1.363 112 I CB -0.329 37.667 38.000 -0.007 0.000 1.051 112 I HN 0.383 nan 8.210 nan 0.000 0.413 113 R N 0.991 121.487 120.500 -0.006 0.000 2.083 113 R HA -0.218 4.122 4.340 -0.001 0.000 0.237 113 R C 1.877 178.173 176.300 -0.007 0.000 1.137 113 R CA 2.164 58.261 56.100 -0.005 0.000 0.951 113 R CB -0.222 30.076 30.300 -0.004 0.000 0.851 113 R HN 0.314 nan 8.270 nan 0.000 0.434 114 D N -0.170 120.225 120.400 -0.009 0.000 2.123 114 D HA -0.135 4.505 4.640 -0.001 0.000 0.196 114 D C 1.945 178.238 176.300 -0.012 0.000 0.992 114 D CA 1.188 55.182 54.000 -0.010 0.000 0.833 114 D CB -0.172 40.621 40.800 -0.011 0.000 0.954 114 D HN 0.118 nan 8.370 nan 0.000 0.455 115 V N 0.660 120.565 119.914 -0.015 0.000 2.358 115 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 115 V C 2.669 178.755 176.094 -0.014 0.000 1.047 115 V CA 0.954 63.243 62.300 -0.017 0.000 1.035 115 V CB -0.420 31.389 31.823 -0.023 0.000 0.658 115 V HN 0.055 nan 8.190 nan 0.000 0.452 116 V N -0.165 119.742 119.914 -0.011 0.000 2.343 116 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 116 V C 2.443 178.533 176.094 -0.007 0.000 1.051 116 V CA 2.010 64.305 62.300 -0.008 0.000 1.036 116 V CB -0.743 31.077 31.823 -0.006 0.000 0.654 116 V HN 0.546 nan 8.190 nan 0.000 0.451 117 K N -0.156 120.240 120.400 -0.007 0.000 2.097 117 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 117 K C 2.133 178.729 176.600 -0.007 0.000 1.049 117 K CA 1.748 58.031 56.287 -0.006 0.000 0.933 117 K CB -0.212 32.285 32.500 -0.006 0.000 0.717 117 K HN 0.586 nan 8.250 nan 0.000 0.442 118 E N 0.639 120.834 120.200 -0.009 0.000 2.077 118 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 118 E C 1.972 178.566 176.600 -0.009 0.000 0.989 118 E CA 0.933 57.327 56.400 -0.010 0.000 0.800 118 E CB 0.086 29.778 29.700 -0.012 0.000 0.746 118 E HN 0.251 nan 8.360 nan 0.000 0.452 119 E N 0.614 120.808 120.200 -0.009 0.000 2.107 119 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 119 E C 2.188 178.784 176.600 -0.006 0.000 0.982 119 E CA 0.455 56.850 56.400 -0.008 0.000 0.809 119 E CB -0.172 29.523 29.700 -0.009 0.000 0.756 119 E HN 0.159 nan 8.360 nan 0.000 0.459 120 L N 1.681 122.901 121.223 -0.005 0.000 2.017 120 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 120 L C 2.371 179.239 176.870 -0.004 0.000 1.073 120 L CA 1.892 56.729 54.840 -0.004 0.000 0.745 120 L CB -0.431 41.626 42.059 -0.003 0.000 0.894 120 L HN -0.038 nan 8.230 nan 0.000 0.432 121 E N -0.075 120.122 120.200 -0.005 0.000 2.058 121 E HA -0.306 4.044 4.350 -0.001 0.000 0.194 121 E C 2.421 179.018 176.600 -0.005 0.000 0.997 121 E CA 1.771 58.168 56.400 -0.005 0.000 0.801 121 E CB -0.260 29.437 29.700 -0.005 0.000 0.746 121 E HN 0.423 nan 8.360 nan 0.000 0.450 122 R N -0.408 120.089 120.500 -0.005 0.000 2.091 122 R HA -0.079 4.260 4.340 -0.001 0.000 0.238 122 R C 2.271 178.569 176.300 -0.004 0.000 1.136 122 R CA 1.992 58.089 56.100 -0.005 0.000 0.959 122 R CB -0.377 29.919 30.300 -0.006 0.000 0.856 122 R HN 0.114 nan 8.270 nan 0.000 0.437 123 S N 0.035 115.732 115.700 -0.004 0.000 2.395 123 S HA -0.025 4.445 4.470 -0.001 0.000 0.225 123 S C 1.389 175.988 174.600 -0.002 0.000 1.027 123 S CA 1.120 59.318 58.200 -0.003 0.000 0.965 123 S CB 0.043 63.241 63.200 -0.002 0.000 0.812 123 S HN 0.442 nan 8.310 nan 0.000 0.482 124 E N 0.053 120.251 120.200 -0.002 0.000 2.400 124 E HA 0.086 4.435 4.350 -0.001 0.000 0.195 124 E C 1.045 177.644 176.600 -0.002 0.000 1.012 124 E CA 0.231 56.630 56.400 -0.002 0.000 0.875 124 E CB -0.067 29.631 29.700 -0.002 0.000 0.859 124 E HN 0.770 nan 8.360 nan 0.000 0.498 125 H N 0.000 119.069 119.070 -0.002 0.000 2.539 125 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 125 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 125 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 125 H HN 0.000 nan 8.280 nan 0.000 0.496