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 2jdh_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 T N 3.162 117.694 114.554 -0.037 0.000 2.946 2 T HA 0.412 4.658 4.350 -0.173 0.000 0.311 2 T C -0.067 174.587 174.700 -0.076 0.000 1.063 2 T CA 0.366 62.434 62.100 -0.054 0.000 1.139 2 T CB 0.173 69.002 68.868 -0.064 0.000 0.994 2 T HN 0.553 nan 8.240 nan 0.000 0.547 3 Q N 0.373 120.123 119.800 -0.084 0.000 2.451 3 Q HA 0.534 4.770 4.340 -0.173 0.000 0.281 3 Q C 0.872 176.768 176.000 -0.172 0.000 1.099 3 Q CA -0.431 55.307 55.803 -0.109 0.000 0.806 3 Q CB 2.073 30.791 28.738 -0.034 0.000 1.419 3 Q HN 0.986 nan 8.270 nan 0.000 0.427 4 G N -0.016 108.608 108.800 -0.294 0.000 2.143 4 G HA2 -0.225 3.632 3.960 -0.173 0.000 0.249 4 G HA3 -0.225 3.632 3.960 -0.173 0.000 0.249 4 G C -0.245 174.269 174.900 -0.643 0.000 0.981 4 G CA 0.288 45.181 45.100 -0.344 0.000 0.665 4 G HN 0.318 nan 8.290 nan 0.000 0.528 5 V N 0.587 120.001 119.914 -0.833 0.000 2.417 5 V HA 0.828 4.845 4.120 -0.173 0.000 0.291 5 V C -0.383 175.216 176.094 -0.824 0.000 1.024 5 V CA -0.674 61.258 62.300 -0.614 0.000 0.861 5 V CB 1.310 32.960 31.823 -0.289 0.000 0.985 5 V HN 0.246 nan 8.190 nan 0.000 0.436 6 F N 1.068 120.995 119.950 -0.038 0.000 2.578 6 F HA 0.553 4.977 4.527 -0.171 0.000 0.311 6 F C 0.379 176.117 175.800 -0.104 0.000 1.094 6 F CA -0.742 57.234 58.000 -0.040 0.000 0.923 6 F CB 2.191 41.174 39.000 -0.028 0.000 1.230 6 F HN 0.245 nan 8.300 nan 0.000 0.450 7 T N 4.362 118.980 114.554 0.106 0.000 2.753 7 T HA 0.563 4.809 4.350 -0.173 0.000 0.297 7 T C -0.281 174.369 174.700 -0.083 0.000 0.981 7 T CA -0.350 61.744 62.100 -0.011 0.000 0.956 7 T CB 0.304 69.177 68.868 0.008 0.000 0.936 7 T HN 0.162 nan 8.240 nan 0.000 0.463 8 L N 5.608 126.653 121.223 -0.297 0.000 2.416 8 L HA 0.511 4.747 4.340 -0.173 0.000 0.262 8 L C -1.768 174.917 176.870 -0.309 0.000 1.093 8 L CA -2.225 52.268 54.840 -0.578 0.000 0.801 8 L CB 0.040 41.486 42.059 -1.023 0.000 1.191 8 L HN 0.368 nan 8.230 nan 0.000 0.459 9 P HA 0.086 nan 4.420 nan 0.000 0.267 9 P C -1.009 176.208 177.300 -0.139 0.000 1.200 9 P CA -0.389 62.644 63.100 -0.113 0.000 0.772 9 P CB 0.400 32.082 31.700 -0.030 0.000 0.855 10 A N 2.972 125.748 122.820 -0.073 0.000 2.445 10 A HA 0.107 4.323 4.320 -0.173 0.000 0.242 10 A C 0.863 178.421 177.584 -0.042 0.000 1.075 10 A CA -0.150 51.852 52.037 -0.057 0.000 0.777 10 A CB -0.720 18.261 19.000 -0.031 0.000 1.013 10 A HN 0.722 nan 8.150 nan 0.000 0.493 11 N N -0.212 118.471 118.700 -0.029 0.000 2.740 11 N HA -0.131 4.506 4.740 -0.173 0.000 0.248 11 N C -0.542 174.966 175.510 -0.003 0.000 1.062 11 N CA 1.645 54.690 53.050 -0.009 0.000 0.704 11 N CB -1.509 36.975 38.487 -0.005 0.000 0.968 11 N HN 0.701 nan 8.380 nan 0.000 0.547 12 T N 0.581 115.131 114.554 -0.007 0.000 2.848 12 T HA 0.360 4.607 4.350 -0.173 0.000 0.285 12 T C 0.582 175.329 174.700 0.078 0.000 0.995 12 T CA -0.688 61.416 62.100 0.008 0.000 0.970 12 T CB 1.918 70.746 68.868 -0.067 0.000 0.976 12 T HN 0.054 nan 8.240 nan 0.000 0.441 13 R N 2.104 122.647 120.500 0.071 0.000 2.537 13 R HA 0.507 4.743 4.340 -0.173 0.000 0.280 13 R C -0.491 175.917 176.300 0.180 0.000 1.058 13 R CA -0.110 56.023 56.100 0.055 0.000 1.057 13 R CB 0.229 30.535 30.300 0.009 0.000 0.973 13 R HN 0.639 nan 8.270 nan 0.000 0.438 14 F N -1.681 118.274 119.950 0.009 0.000 2.613 14 F HA 0.658 5.205 4.527 0.034 0.000 0.310 14 F C -0.141 175.703 175.800 0.074 0.000 1.085 14 F CA -1.412 56.629 58.000 0.070 0.000 0.945 14 F CB 1.078 40.091 39.000 0.023 0.000 1.298 14 F HN 0.480 nan 8.300 nan 0.000 0.455 15 G N 0.802 109.749 108.800 0.244 0.000 2.400 15 G HA2 0.548 4.404 3.960 -0.173 0.000 0.301 15 G HA3 0.548 4.404 3.960 -0.173 0.000 0.301 15 G C -1.777 173.293 174.900 0.282 0.000 1.154 15 G CA -0.935 44.247 45.100 0.138 0.000 0.852 15 G HN 1.037 nan 8.290 nan 0.000 0.511 16 V N 1.361 121.403 119.914 0.214 0.000 2.577 16 V HA 0.811 4.828 4.120 -0.173 0.000 0.303 16 V C -0.619 175.642 176.094 0.278 0.000 1.042 16 V CA -0.351 62.138 62.300 0.314 0.000 0.872 16 V CB 2.182 34.230 31.823 0.374 0.000 0.998 16 V HN 0.859 nan 8.190 nan 0.000 0.423 17 T N 5.830 120.503 114.554 0.198 0.000 2.916 17 T HA 0.830 5.076 4.350 -0.173 0.000 0.298 17 T C -0.620 174.022 174.700 -0.097 0.000 1.031 17 T CA -0.041 62.023 62.100 -0.060 0.000 0.993 17 T CB 1.637 70.420 68.868 -0.140 0.000 1.045 17 T HN 1.172 nan 8.240 nan 0.000 0.454 18 A N 2.607 125.245 122.820 -0.304 0.000 2.374 18 A HA 0.949 5.165 4.320 -0.173 0.000 0.317 18 A C -1.471 175.846 177.584 -0.445 0.000 1.094 18 A CA -0.674 51.282 52.037 -0.135 0.000 0.765 18 A CB 0.891 19.996 19.000 0.175 0.000 1.268 18 A HN 0.681 nan 8.150 nan 0.000 0.438 19 F N 0.356 120.340 119.950 0.057 0.000 2.577 19 F HA 0.737 5.165 4.527 -0.165 0.000 0.318 19 F C 0.544 176.369 175.800 0.042 0.000 1.065 19 F CA -0.431 57.588 58.000 0.031 0.000 0.929 19 F CB 2.488 41.508 39.000 0.032 0.000 1.237 19 F HN 0.734 nan 8.300 nan 0.000 0.468 20 A N 1.621 124.566 122.820 0.208 0.000 2.365 20 A HA 0.739 4.956 4.320 -0.173 0.000 0.318 20 A C -0.912 176.735 177.584 0.105 0.000 1.091 20 A CA -0.664 51.451 52.037 0.130 0.000 0.763 20 A CB 0.937 19.986 19.000 0.082 0.000 1.248 20 A HN 0.791 nan 8.150 nan 0.000 0.442 21 N N 1.086 119.832 118.700 0.076 0.000 2.716 21 N HA 0.338 4.974 4.740 -0.173 0.000 0.245 21 N C -1.336 174.192 175.510 0.030 0.000 1.495 21 N CA 0.037 53.116 53.050 0.048 0.000 0.759 21 N CB 1.421 39.933 38.487 0.042 0.000 1.261 21 N HN 0.619 nan 8.380 nan 0.000 0.515 22 S N -0.631 115.084 115.700 0.026 0.000 2.578 22 S HA 0.196 4.563 4.470 -0.173 0.000 0.272 22 S C 0.744 175.353 174.600 0.014 0.000 1.145 22 S CA -0.353 57.855 58.200 0.014 0.000 0.835 22 S CB 0.815 64.021 63.200 0.010 0.000 1.104 22 S HN 0.254 nan 8.310 nan 0.000 0.458 23 S N 1.589 117.294 115.700 0.007 0.000 2.481 23 S HA 0.222 4.589 4.470 -0.173 0.000 0.231 23 S C 1.033 175.638 174.600 0.009 0.000 0.996 23 S CA 0.446 58.651 58.200 0.008 0.000 0.942 23 S CB -0.650 62.552 63.200 0.004 0.000 0.768 23 S HN 1.134 nan 8.310 nan 0.000 0.520 24 G N 1.075 109.880 108.800 0.008 0.000 2.395 24 G HA2 0.459 4.315 3.960 -0.173 0.000 0.283 24 G HA3 0.459 4.315 3.960 -0.173 0.000 0.283 24 G C -0.518 174.392 174.900 0.017 0.000 1.178 24 G CA -0.536 44.570 45.100 0.009 0.000 0.837 24 G HN 0.206 nan 8.290 nan 0.000 0.518 25 T N 3.033 117.598 114.554 0.018 0.000 2.853 25 T HA 0.149 4.395 4.350 -0.173 0.000 0.298 25 T C 0.240 174.958 174.700 0.031 0.000 0.978 25 T CA 0.097 62.212 62.100 0.025 0.000 1.152 25 T CB 0.700 69.582 68.868 0.023 0.000 0.914 25 T HN 0.392 nan 8.240 nan 0.000 0.539 26 Q N 2.479 122.305 119.800 0.043 0.000 2.243 26 Q HA 0.373 4.610 4.340 -0.173 0.000 0.252 26 Q C -0.234 175.805 176.000 0.064 0.000 0.909 26 Q CA -0.196 55.639 55.803 0.054 0.000 0.922 26 Q CB 1.544 30.325 28.738 0.071 0.000 1.215 26 Q HN 0.530 nan 8.270 nan 0.000 0.427 27 T N 1.744 116.333 114.554 0.058 0.000 2.815 27 T HA 0.421 4.667 4.350 -0.173 0.000 0.289 27 T C -0.341 174.394 174.700 0.058 0.000 1.000 27 T CA -0.433 61.702 62.100 0.059 0.000 0.958 27 T CB 1.019 69.908 68.868 0.036 0.000 0.944 27 T HN 0.209 nan 8.240 nan 0.000 0.442 28 V N 4.842 124.801 119.914 0.074 0.000 2.370 28 V HA 0.415 4.432 4.120 -0.173 0.000 0.283 28 V C -0.034 176.023 176.094 -0.063 0.000 1.023 28 V CA -0.911 61.419 62.300 0.049 0.000 0.857 28 V CB 1.253 33.162 31.823 0.143 0.000 0.985 28 V HN 0.816 nan 8.190 nan 0.000 0.443 29 N N 2.882 121.551 118.700 -0.051 0.000 2.372 29 N HA 0.641 5.277 4.740 -0.173 0.000 0.291 29 N C -1.119 174.346 175.510 -0.075 0.000 1.024 29 N CA -0.504 52.493 53.050 -0.089 0.000 0.873 29 N CB 2.344 40.804 38.487 -0.046 0.000 1.206 29 N HN 0.446 nan 8.380 nan 0.000 0.486 30 V N 3.341 123.183 119.914 -0.120 0.000 2.384 30 V HA 0.425 4.441 4.120 -0.173 0.000 0.287 30 V C -0.515 175.572 176.094 -0.012 0.000 1.020 30 V CA -0.709 61.566 62.300 -0.041 0.000 0.850 30 V CB 0.941 32.730 31.823 -0.055 0.000 0.987 30 V HN 0.460 nan 8.190 nan 0.000 0.436 31 L N 5.514 126.750 121.223 0.022 0.000 2.317 31 L HA 0.685 4.921 4.340 -0.173 0.000 0.281 31 L C -0.283 176.615 176.870 0.046 0.000 1.024 31 L CA -0.383 54.468 54.840 0.018 0.000 0.810 31 L CB 1.967 44.027 42.059 0.002 0.000 1.240 31 L HN 0.372 nan 8.230 nan 0.000 0.427 32 V N 2.738 122.679 119.914 0.045 0.000 2.448 32 V HA 0.367 4.384 4.120 -0.173 0.000 0.295 32 V C 0.312 176.418 176.094 0.019 0.000 1.025 32 V CA -0.723 61.611 62.300 0.056 0.000 0.859 32 V CB 1.411 33.296 31.823 0.102 0.000 0.988 32 V HN 0.857 nan 8.190 nan 0.000 0.431 33 N N 4.673 123.374 118.700 0.002 0.000 2.727 33 N HA -0.224 4.413 4.740 -0.173 0.000 0.249 33 N C 0.673 176.179 175.510 -0.007 0.000 1.048 33 N CA 1.148 54.194 53.050 -0.007 0.000 0.714 33 N CB -0.908 37.576 38.487 -0.005 0.000 0.959 33 N HN 0.912 nan 8.380 nan 0.000 0.544 34 N N -2.201 116.494 118.700 -0.008 0.000 2.828 34 N HA -0.199 4.437 4.740 -0.173 0.000 0.248 34 N C -1.198 174.307 175.510 -0.008 0.000 1.044 34 N CA 1.403 54.447 53.050 -0.011 0.000 0.851 34 N CB -0.626 37.853 38.487 -0.013 0.000 1.136 34 N HN 0.587 nan 8.380 nan 0.000 0.572 35 E N 0.313 120.510 120.200 -0.005 0.000 2.222 35 E HA 0.339 4.586 4.350 -0.173 0.000 0.267 35 E C -0.152 176.443 176.600 -0.008 0.000 0.884 35 E CA -0.365 56.031 56.400 -0.007 0.000 0.764 35 E CB 1.238 30.934 29.700 -0.006 0.000 1.169 35 E HN -0.055 nan 8.360 nan 0.000 0.413 36 T N 1.851 116.395 114.554 -0.016 0.000 2.867 36 T HA 0.232 4.479 4.350 -0.173 0.000 0.297 36 T C 0.823 175.505 174.700 -0.031 0.000 0.989 36 T CA 0.502 62.586 62.100 -0.027 0.000 1.159 36 T CB 0.638 69.486 68.868 -0.033 0.000 0.928 36 T HN 0.560 nan 8.240 nan 0.000 0.538 37 A N 2.495 125.290 122.820 -0.041 0.000 2.138 37 A HA 0.751 4.967 4.320 -0.173 0.000 0.203 37 A C 0.844 178.375 177.584 -0.089 0.000 1.286 37 A CA 0.381 52.390 52.037 -0.046 0.000 0.929 37 A CB 0.523 19.514 19.000 -0.016 0.000 0.975 37 A HN 0.964 nan 8.150 nan 0.000 0.480 38 A N -1.121 121.608 122.820 -0.151 0.000 2.594 38 A HA 0.681 4.897 4.320 -0.173 0.000 0.295 38 A C -0.872 176.492 177.584 -0.367 0.000 1.071 38 A CA -0.246 51.631 52.037 -0.266 0.000 0.685 38 A CB 0.994 19.763 19.000 -0.384 0.000 1.285 38 A HN 0.176 nan 8.150 nan 0.000 0.405 39 T N 1.598 115.934 114.554 -0.363 0.000 2.991 39 T HA 0.655 4.901 4.350 -0.173 0.000 0.303 39 T C -1.403 173.207 174.700 -0.150 0.000 1.015 39 T CA -0.098 61.833 62.100 -0.282 0.000 1.007 39 T CB 0.462 69.272 68.868 -0.097 0.000 1.034 39 T HN 0.383 nan 8.240 nan 0.000 0.446 40 F N 1.200 121.153 119.950 0.006 0.000 2.522 40 F HA 0.833 5.234 4.527 -0.210 0.000 0.324 40 F C 0.622 176.423 175.800 0.001 0.000 1.077 40 F CA -1.308 56.689 58.000 -0.004 0.000 0.944 40 F CB 2.115 41.107 39.000 -0.013 0.000 1.175 40 F HN 0.463 nan 8.300 nan 0.000 0.468 41 S N 0.143 115.967 115.700 0.206 0.000 2.546 41 S HA 0.918 5.285 4.470 -0.173 0.000 0.274 41 S C -0.595 174.049 174.600 0.073 0.000 1.121 41 S CA -0.048 58.219 58.200 0.113 0.000 0.887 41 S CB 1.718 64.963 63.200 0.076 0.000 1.094 41 S HN 1.268 nan 8.310 nan 0.000 0.474 42 G N 1.971 110.805 108.800 0.056 0.000 2.328 42 G HA2 0.437 4.293 3.960 -0.173 0.000 0.295 42 G HA3 0.437 4.293 3.960 -0.173 0.000 0.295 42 G C -2.403 172.517 174.900 0.034 0.000 1.413 42 G CA -0.433 44.687 45.100 0.033 0.000 0.817 42 G HN 0.643 nan 8.290 nan 0.000 0.546 43 Q N -0.062 119.753 119.800 0.026 0.000 2.305 43 Q HA 0.721 4.957 4.340 -0.173 0.000 0.271 43 Q C -1.414 174.602 176.000 0.027 0.000 1.046 43 Q CA -0.633 55.186 55.803 0.027 0.000 0.798 43 Q CB 1.997 30.748 28.738 0.021 0.000 1.286 43 Q HN 1.065 nan 8.270 nan 0.000 0.435 44 S N 1.151 116.871 115.700 0.033 0.000 2.543 44 S HA 0.464 4.830 4.470 -0.173 0.000 0.274 44 S C -0.322 174.299 174.600 0.035 0.000 1.149 44 S CA 0.067 58.288 58.200 0.034 0.000 0.866 44 S CB 1.221 64.449 63.200 0.046 0.000 1.111 44 S HN 0.645 nan 8.310 nan 0.000 0.457 45 T N 0.568 115.139 114.554 0.028 0.000 3.176 45 T HA 0.390 4.636 4.350 -0.173 0.000 0.263 45 T C 0.081 174.797 174.700 0.025 0.000 1.021 45 T CA -0.358 61.757 62.100 0.025 0.000 0.905 45 T CB -0.348 68.530 68.868 0.016 0.000 1.057 45 T HN 0.428 nan 8.240 nan 0.000 0.558 46 N N 2.028 120.748 118.700 0.033 0.000 2.451 46 N HA 0.208 4.844 4.740 -0.173 0.000 0.271 46 N C 0.017 175.557 175.510 0.050 0.000 1.410 46 N CA -0.196 52.873 53.050 0.032 0.000 0.884 46 N CB 0.471 38.974 38.487 0.026 0.000 1.332 46 N HN 0.312 nan 8.380 nan 0.000 0.498 47 N N 0.356 119.098 118.700 0.071 0.000 2.776 47 N HA -0.195 4.441 4.740 -0.173 0.000 0.250 47 N C -0.359 175.278 175.510 0.213 0.000 1.112 47 N CA 0.717 53.840 53.050 0.122 0.000 0.733 47 N CB -1.008 37.499 38.487 0.033 0.000 1.097 47 N HN 0.445 nan 8.380 nan 0.000 0.558 48 A N -0.555 122.349 122.820 0.140 0.000 2.483 48 A HA 0.393 4.609 4.320 -0.173 0.000 0.238 48 A C 0.657 178.301 177.584 0.101 0.000 1.070 48 A CA 0.015 52.119 52.037 0.111 0.000 0.770 48 A CB 0.571 19.599 19.000 0.046 0.000 1.008 48 A HN 0.262 nan 8.150 nan 0.000 0.497 49 V N 3.714 123.629 119.914 0.003 0.000 2.446 49 V HA 0.023 4.039 4.120 -0.173 0.000 0.276 49 V C 1.343 177.308 176.094 -0.215 0.000 1.030 49 V CA 1.015 63.164 62.300 -0.251 0.000 1.033 49 V CB 0.202 31.856 31.823 -0.282 0.000 0.993 49 V HN 0.779 nan 8.190 nan 0.000 0.477 50 I N 2.223 122.644 120.570 -0.249 0.000 3.860 50 I HA 0.641 4.707 4.170 -0.173 0.000 0.319 50 I C 0.783 176.674 176.117 -0.377 0.000 1.279 50 I CA 0.345 61.531 61.300 -0.190 0.000 1.220 50 I CB 0.312 38.280 38.000 -0.054 0.000 1.027 50 I HN 0.615 nan 8.210 nan 0.000 0.428 51 G N -0.049 108.313 108.800 -0.729 0.000 2.442 51 G HA2 0.459 4.315 3.960 -0.173 0.000 0.296 51 G HA3 0.459 4.315 3.960 -0.173 0.000 0.296 51 G C -1.492 172.590 174.900 -1.363 0.000 1.564 51 G CA -0.187 44.078 45.100 -1.392 0.000 0.828 51 G HN 0.022 nan 8.290 nan 0.000 0.571 52 T N -0.648 113.335 114.554 -0.951 0.000 2.932 52 T HA 0.751 4.997 4.350 -0.173 0.000 0.318 52 T C -1.121 173.518 174.700 -0.101 0.000 1.265 52 T CA -0.343 61.513 62.100 -0.406 0.000 1.036 52 T CB 2.000 70.710 68.868 -0.264 0.000 1.209 52 T HN 0.897 nan 8.240 nan 0.000 0.484 53 Q N 1.865 121.725 119.800 0.100 0.000 2.633 53 Q HA 0.664 4.901 4.340 -0.173 0.000 0.289 53 Q C -2.068 173.931 176.000 -0.002 0.000 0.940 53 Q CA -0.797 55.067 55.803 0.102 0.000 0.785 53 Q CB 2.229 31.116 28.738 0.248 0.000 1.467 53 Q HN 0.549 nan 8.270 nan 0.000 0.401 54 V N 3.105 122.973 119.914 -0.076 0.000 2.448 54 V HA 0.581 4.597 4.120 -0.173 0.000 0.295 54 V C -0.468 175.451 176.094 -0.291 0.000 1.025 54 V CA -0.469 61.721 62.300 -0.184 0.000 0.859 54 V CB 1.354 33.110 31.823 -0.111 0.000 0.988 54 V HN 0.633 nan 8.190 nan 0.000 0.431 55 L N 3.381 124.238 121.223 -0.609 0.000 2.283 55 L HA 0.665 4.901 4.340 -0.173 0.000 0.259 55 L C -0.346 176.183 176.870 -0.567 0.000 1.027 55 L CA -0.761 53.699 54.840 -0.633 0.000 0.828 55 L CB 2.237 43.788 42.059 -0.845 0.000 1.380 55 L HN 0.542 nan 8.230 nan 0.000 0.425 56 N N -0.413 118.154 118.700 -0.220 0.000 2.372 56 N HA 0.139 4.775 4.740 -0.173 0.000 0.291 56 N C 0.458 176.065 175.510 0.161 0.000 1.024 56 N CA -0.141 52.899 53.050 -0.016 0.000 0.873 56 N CB 2.085 40.559 38.487 -0.021 0.000 1.206 56 N HN 0.671 nan 8.380 nan 0.000 0.486 57 S N 1.776 117.624 115.700 0.248 0.000 2.515 57 S HA 0.132 4.498 4.470 -0.173 0.000 0.231 57 S C 1.158 175.780 174.600 0.037 0.000 0.987 57 S CA 0.530 58.822 58.200 0.153 0.000 0.936 57 S CB -0.682 62.473 63.200 -0.075 0.000 0.766 57 S HN 1.022 nan 8.310 nan 0.000 0.528 58 G N 1.401 110.217 108.800 0.028 0.000 2.752 58 G HA2 -0.296 3.560 3.960 -0.173 0.000 0.234 58 G HA3 -0.296 3.560 3.960 -0.173 0.000 0.234 58 G C 0.716 175.610 174.900 -0.011 0.000 1.367 58 G CA 0.437 45.541 45.100 0.007 0.000 0.879 58 G HN 1.214 nan 8.290 nan 0.000 0.563 59 S N -1.052 114.642 115.700 -0.010 0.000 2.423 59 S HA -0.039 4.327 4.470 -0.173 0.000 0.231 59 S C 2.485 177.072 174.600 -0.021 0.000 1.014 59 S CA 2.179 60.371 58.200 -0.014 0.000 0.965 59 S CB -0.354 62.840 63.200 -0.010 0.000 0.785 59 S HN 2.199 nan 8.310 nan 0.000 0.495 60 S N 0.486 116.172 115.700 -0.023 0.000 2.478 60 S HA 0.407 4.773 4.470 -0.173 0.000 0.222 60 S C 1.860 176.432 174.600 -0.048 0.000 1.008 60 S CA 0.676 58.859 58.200 -0.029 0.000 0.928 60 S CB -0.792 62.392 63.200 -0.025 0.000 0.781 60 S HN 1.432 nan 8.310 nan 0.000 0.518 61 G N 1.529 110.290 108.800 -0.065 0.000 2.189 61 G HA2 -0.345 3.511 3.960 -0.173 0.000 0.267 61 G HA3 -0.345 3.511 3.960 -0.173 0.000 0.267 61 G C 0.016 174.836 174.900 -0.133 0.000 0.975 61 G CA 0.626 45.654 45.100 -0.121 0.000 0.644 61 G HN 0.772 nan 8.290 nan 0.000 0.537 62 K N 0.582 120.933 120.400 -0.081 0.000 2.312 62 K HA 0.528 4.744 4.320 -0.173 0.000 0.287 62 K C -0.325 176.234 176.600 -0.069 0.000 1.062 62 K CA -0.425 55.820 56.287 -0.070 0.000 0.934 62 K CB 0.785 33.258 32.500 -0.045 0.000 1.027 62 K HN 0.046 nan 8.250 nan 0.000 0.478 63 V N 4.678 124.546 119.914 -0.077 0.000 2.540 63 V HA 0.304 4.320 4.120 -0.173 0.000 0.302 63 V C -0.704 175.403 176.094 0.022 0.000 1.035 63 V CA -0.804 61.468 62.300 -0.046 0.000 0.873 63 V CB 1.590 33.284 31.823 -0.215 0.000 0.992 63 V HN 0.834 nan 8.190 nan 0.000 0.428 64 Q N 2.935 122.753 119.800 0.030 0.000 2.347 64 Q HA 0.727 4.963 4.340 -0.173 0.000 0.271 64 Q C -1.996 174.036 176.000 0.054 0.000 1.064 64 Q CA -0.499 55.306 55.803 0.003 0.000 0.800 64 Q CB 2.544 31.261 28.738 -0.035 0.000 1.304 64 Q HN 0.564 nan 8.270 nan 0.000 0.438 65 V N 3.797 123.756 119.914 0.074 0.000 2.435 65 V HA 0.425 4.441 4.120 -0.173 0.000 0.290 65 V C -0.771 175.355 176.094 0.054 0.000 1.030 65 V CA -0.484 61.876 62.300 0.100 0.000 0.881 65 V CB 1.629 33.572 31.823 0.200 0.000 0.983 65 V HN 0.818 nan 8.190 nan 0.000 0.445 66 Q N 3.224 123.047 119.800 0.040 0.000 2.347 66 Q HA 0.764 5.000 4.340 -0.173 0.000 0.271 66 Q C -1.505 174.518 176.000 0.039 0.000 1.064 66 Q CA -0.696 55.125 55.803 0.031 0.000 0.800 66 Q CB 3.046 31.790 28.738 0.011 0.000 1.304 66 Q HN 0.528 nan 8.270 nan 0.000 0.438 67 V N 1.297 121.238 119.914 0.046 0.000 2.604 67 V HA 0.689 4.705 4.120 -0.173 0.000 0.305 67 V C -0.599 175.516 176.094 0.034 0.000 1.043 67 V CA -0.513 61.818 62.300 0.051 0.000 0.888 67 V CB 1.991 33.856 31.823 0.070 0.000 0.995 67 V HN 0.816 nan 8.190 nan 0.000 0.429 68 S N 2.318 118.036 115.700 0.030 0.000 2.595 68 S HA 0.807 5.174 4.470 -0.173 0.000 0.281 68 S C -1.004 173.608 174.600 0.021 0.000 1.117 68 S CA -0.679 57.533 58.200 0.020 0.000 0.873 68 S CB 2.312 65.521 63.200 0.015 0.000 1.108 68 S HN 0.455 nan 8.310 nan 0.000 0.477 69 V N 3.130 123.052 119.914 0.013 0.000 2.447 69 V HA 0.415 4.431 4.120 -0.173 0.000 0.292 69 V C -0.661 175.438 176.094 0.008 0.000 1.021 69 V CA -0.931 61.376 62.300 0.012 0.000 0.850 69 V CB 1.139 32.965 31.823 0.006 0.000 1.005 69 V HN 0.979 nan 8.190 nan 0.000 0.426 70 N N 3.989 122.695 118.700 0.011 0.000 2.725 70 N HA -0.224 4.413 4.740 -0.173 0.000 0.251 70 N C 1.260 176.773 175.510 0.007 0.000 1.031 70 N CA 1.491 54.546 53.050 0.008 0.000 0.720 70 N CB -1.098 37.392 38.487 0.006 0.000 0.930 70 N HN 1.571 nan 8.380 nan 0.000 0.543 71 G N -1.043 107.762 108.800 0.008 0.000 2.212 71 G HA2 -0.402 3.455 3.960 -0.173 0.000 0.266 71 G HA3 -0.402 3.455 3.960 -0.173 0.000 0.266 71 G C 0.171 175.074 174.900 0.005 0.000 0.978 71 G CA 0.717 45.821 45.100 0.006 0.000 0.632 71 G HN 0.605 nan 8.290 nan 0.000 0.537 72 R N 1.589 122.091 120.500 0.005 0.000 2.298 72 R HA 0.401 4.637 4.340 -0.173 0.000 0.310 72 R C -2.407 173.896 176.300 0.005 0.000 1.068 72 R CA -1.589 54.514 56.100 0.003 0.000 0.957 72 R CB 0.940 31.241 30.300 0.000 0.000 1.003 72 R HN 0.165 nan 8.270 nan 0.000 0.454 73 P HA 0.032 nan 4.420 nan 0.000 0.276 73 P C -0.655 176.651 177.300 0.010 0.000 1.235 73 P CA 0.005 63.111 63.100 0.010 0.000 0.772 73 P CB 1.086 32.792 31.700 0.011 0.000 0.871 74 S N 1.913 117.621 115.700 0.013 0.000 2.584 74 S HA 0.132 4.499 4.470 -0.173 0.000 0.273 74 S C 0.119 174.739 174.600 0.033 0.000 1.311 74 S CA -0.216 57.987 58.200 0.006 0.000 1.034 74 S CB 0.223 63.425 63.200 0.004 0.000 0.939 74 S HN 0.475 nan 8.310 nan 0.000 0.513 75 D N 1.294 121.716 120.400 0.037 0.000 2.389 75 D HA 0.322 4.858 4.640 -0.173 0.000 0.247 75 D C -0.620 175.815 176.300 0.225 0.000 1.128 75 D CA 0.070 54.145 54.000 0.126 0.000 0.884 75 D CB 0.369 41.276 40.800 0.178 0.000 1.194 75 D HN 0.281 nan 8.370 nan 0.000 0.441 76 L N 2.806 124.151 121.223 0.205 0.000 2.322 76 L HA 0.706 4.942 4.340 -0.173 0.000 0.269 76 L C -0.507 176.462 176.870 0.164 0.000 1.012 76 L CA -1.278 53.684 54.840 0.204 0.000 0.815 76 L CB 1.888 44.012 42.059 0.109 0.000 1.295 76 L HN 0.179 nan 8.230 nan 0.000 0.438 77 V N 0.900 120.897 119.914 0.137 0.000 2.888 77 V HA 0.804 4.820 4.120 -0.173 0.000 0.309 77 V C -0.859 175.286 176.094 0.086 0.000 1.114 77 V CA -0.009 62.303 62.300 0.019 0.000 0.940 77 V CB 2.373 34.100 31.823 -0.161 0.000 1.021 77 V HN 0.986 nan 8.190 nan 0.000 0.426 78 S N 4.175 119.924 115.700 0.082 0.000 2.588 78 S HA 1.020 5.386 4.470 -0.173 0.000 0.269 78 S C -0.751 173.959 174.600 0.184 0.000 1.157 78 S CA -0.170 58.144 58.200 0.190 0.000 0.824 78 S CB 1.795 65.138 63.200 0.237 0.000 1.126 78 S HN 2.278 nan 8.310 nan 0.000 0.464 79 A N 0.472 123.458 122.820 0.277 0.000 2.601 79 A HA 0.783 4.999 4.320 -0.173 0.000 0.291 79 A C -1.717 176.022 177.584 0.258 0.000 1.075 79 A CA -0.686 51.491 52.037 0.234 0.000 0.671 79 A CB 1.517 20.583 19.000 0.110 0.000 1.277 79 A HN 0.958 nan 8.150 nan 0.000 0.417 80 Q N 0.383 120.306 119.800 0.205 0.000 2.337 80 Q HA 0.662 4.898 4.340 -0.173 0.000 0.266 80 Q C -1.146 174.892 176.000 0.063 0.000 1.023 80 Q CA -0.758 55.111 55.803 0.109 0.000 0.829 80 Q CB 1.909 30.749 28.738 0.170 0.000 1.306 80 Q HN 1.446 nan 8.270 nan 0.000 0.449 81 V N 1.678 121.615 119.914 0.040 0.000 2.769 81 V HA 0.726 4.742 4.120 -0.173 0.000 0.312 81 V C -0.728 175.384 176.094 0.029 0.000 1.061 81 V CA -0.756 61.566 62.300 0.037 0.000 0.931 81 V CB 1.716 33.549 31.823 0.016 0.000 1.010 81 V HN 0.769 nan 8.190 nan 0.000 0.433 82 I N 4.554 125.126 120.570 0.004 0.000 2.466 82 I HA 0.487 4.553 4.170 -0.173 0.000 0.289 82 I C -0.696 175.420 176.117 -0.001 0.000 1.026 82 I CA -0.516 60.759 61.300 -0.041 0.000 1.078 82 I CB 1.988 39.950 38.000 -0.064 0.000 1.249 82 I HN 0.471 nan 8.210 nan 0.000 0.429 83 L N 4.674 125.905 121.223 0.014 0.000 2.322 83 L HA 0.348 4.585 4.340 -0.173 0.000 0.279 83 L C 1.137 178.002 176.870 -0.008 0.000 1.036 83 L CA -0.497 54.358 54.840 0.025 0.000 0.807 83 L CB 1.596 43.705 42.059 0.083 0.000 1.226 83 L HN 0.741 nan 8.230 nan 0.000 0.433 84 T N 2.205 116.756 114.554 -0.004 0.000 3.799 84 T HA -0.273 3.973 4.350 -0.173 0.000 0.358 84 T C 0.948 175.638 174.700 -0.016 0.000 0.759 84 T CA 1.274 63.369 62.100 -0.008 0.000 1.869 84 T CB -1.212 67.652 68.868 -0.006 0.000 1.837 84 T HN 0.889 nan 8.240 nan 0.000 0.762 85 N N -0.634 118.055 118.700 -0.019 0.000 2.714 85 N HA -0.201 4.435 4.740 -0.173 0.000 0.250 85 N C 0.275 175.766 175.510 -0.032 0.000 1.117 85 N CA 2.256 55.294 53.050 -0.020 0.000 0.719 85 N CB -0.730 37.754 38.487 -0.006 0.000 1.081 85 N HN 0.919 nan 8.380 nan 0.000 0.557 86 E N -1.423 118.740 120.200 -0.062 0.000 2.820 86 E HA 0.250 4.496 4.350 -0.173 0.000 0.210 86 E C -0.632 175.863 176.600 -0.175 0.000 1.005 86 E CA -0.072 56.280 56.400 -0.080 0.000 1.678 86 E CB -0.092 29.577 29.700 -0.052 0.000 2.013 86 E HN 0.210 nan 8.360 nan 0.000 1.011 87 L N 2.523 123.629 121.223 -0.195 0.000 2.265 87 L HA 0.562 4.798 4.340 -0.173 0.000 0.288 87 L C -1.415 175.155 176.870 -0.500 0.000 1.058 87 L CA -0.197 54.442 54.840 -0.337 0.000 0.809 87 L CB 0.881 42.811 42.059 -0.216 0.000 1.179 87 L HN 0.050 nan 8.230 nan 0.000 0.429 88 N N 4.781 122.945 118.700 -0.893 0.000 2.362 88 N HA 0.615 5.251 4.740 -0.173 0.000 0.298 88 N C -1.586 173.232 175.510 -1.153 0.000 1.048 88 N CA -0.054 52.323 53.050 -1.122 0.000 0.858 88 N CB 1.204 38.360 38.487 -2.219 0.000 1.218 88 N HN 0.358 nan 8.380 nan 0.000 0.488 89 F N 0.719 120.358 119.950 -0.518 0.000 2.507 89 F HA 0.682 5.110 4.527 -0.165 0.000 0.325 89 F C -0.004 175.614 175.800 -0.302 0.000 1.116 89 F CA -1.081 56.731 58.000 -0.314 0.000 0.930 89 F CB 1.737 40.633 39.000 -0.173 0.000 1.146 89 F HN 0.375 nan 8.300 nan 0.000 0.447 90 A N 5.204 127.946 122.820 -0.129 0.000 2.273 90 A HA 0.854 5.070 4.320 -0.173 0.000 0.315 90 A C -1.163 176.265 177.584 -0.260 0.000 1.256 90 A CA -0.528 51.204 52.037 -0.509 0.000 0.851 90 A CB 0.532 18.785 19.000 -1.245 0.000 1.172 90 A HN 0.799 nan 8.150 nan 0.000 0.508 91 L N 2.793 123.992 121.223 -0.039 0.000 2.346 91 L HA 0.734 4.970 4.340 -0.173 0.000 0.276 91 L C -0.848 176.174 176.870 0.253 0.000 1.006 91 L CA -0.953 53.960 54.840 0.122 0.000 0.817 91 L CB 2.130 44.242 42.059 0.088 0.000 1.272 91 L HN 0.405 nan 8.230 nan 0.000 0.421 92 V N 1.213 121.277 119.914 0.249 0.000 2.638 92 V HA 0.766 4.782 4.120 -0.173 0.000 0.306 92 V C 0.188 176.409 176.094 0.211 0.000 1.052 92 V CA -0.493 61.964 62.300 0.262 0.000 0.885 92 V CB 1.893 33.894 31.823 0.297 0.000 0.999 92 V HN 0.876 nan 8.190 nan 0.000 0.424 93 G N 2.111 111.033 108.800 0.202 0.000 2.511 93 G HA2 0.840 4.696 3.960 -0.173 0.000 0.318 93 G HA3 0.840 4.696 3.960 -0.173 0.000 0.318 93 G C -0.660 174.404 174.900 0.273 0.000 1.210 93 G CA -0.311 44.923 45.100 0.223 0.000 0.969 93 G HN 1.060 nan 8.290 nan 0.000 0.484 94 S N -0.872 114.964 115.700 0.226 0.000 2.550 94 S HA 0.669 5.035 4.470 -0.173 0.000 0.270 94 S C -1.507 173.024 174.600 -0.115 0.000 1.145 94 S CA -0.873 57.406 58.200 0.132 0.000 0.852 94 S CB 2.532 65.789 63.200 0.095 0.000 1.119 94 S HN 0.680 nan 8.310 nan 0.000 0.465 95 E N 0.723 120.717 120.200 -0.344 0.000 2.218 95 E HA 0.473 4.720 4.350 -0.173 0.000 0.263 95 E C -0.732 175.717 176.600 -0.250 0.000 0.879 95 E CA -0.560 55.515 56.400 -0.542 0.000 0.762 95 E CB 1.454 30.410 29.700 -1.241 0.000 1.166 95 E HN 0.708 nan 8.360 nan 0.000 0.415 96 D N 2.412 122.714 120.400 -0.163 0.000 2.398 96 D HA 0.257 4.793 4.640 -0.173 0.000 0.210 96 D C 0.681 176.937 176.300 -0.074 0.000 1.094 96 D CA 0.169 54.118 54.000 -0.085 0.000 0.839 96 D CB 0.565 41.337 40.800 -0.047 0.000 0.963 96 D HN 0.401 nan 8.370 nan 0.000 0.506 97 G N -0.435 108.306 108.800 -0.098 0.000 3.100 97 G HA2 0.376 4.232 3.960 -0.173 0.000 0.174 97 G HA3 0.376 4.232 3.960 -0.173 0.000 0.174 97 G C 0.426 175.287 174.900 -0.065 0.000 1.136 97 G CA 0.103 45.165 45.100 -0.064 0.000 0.881 97 G HN 0.132 nan 8.290 nan 0.000 0.616 98 T N -1.967 112.560 114.554 -0.044 0.000 2.975 98 T HA 0.125 4.371 4.350 -0.173 0.000 0.257 98 T C 1.272 175.963 174.700 -0.015 0.000 1.003 98 T CA 1.238 63.324 62.100 -0.024 0.000 0.932 98 T CB 0.378 69.241 68.868 -0.009 0.000 1.087 98 T HN 0.399 nan 8.240 nan 0.000 0.512 99 D N 1.794 122.179 120.400 -0.024 0.000 2.317 99 D HA -0.047 4.489 4.640 -0.173 0.000 0.211 99 D C 0.348 176.658 176.300 0.017 0.000 0.966 99 D CA 0.121 54.119 54.000 -0.004 0.000 0.876 99 D CB -0.823 39.974 40.800 -0.006 0.000 0.927 99 D HN 0.256 nan 8.370 nan 0.000 0.519 100 N N 1.343 120.036 118.700 -0.012 0.000 2.735 100 N HA -0.166 4.470 4.740 -0.173 0.000 0.248 100 N C 0.067 175.686 175.510 0.182 0.000 1.083 100 N CA 1.179 54.281 53.050 0.087 0.000 0.703 100 N CB -1.554 37.067 38.487 0.223 0.000 1.005 100 N HN 0.629 nan 8.380 nan 0.000 0.550 101 D N -1.376 119.059 120.400 0.057 0.000 2.317 101 D HA -0.132 4.404 4.640 -0.173 0.000 0.211 101 D C 0.708 177.110 176.300 0.171 0.000 0.966 101 D CA 0.376 54.433 54.000 0.095 0.000 0.876 101 D CB -0.405 40.419 40.800 0.039 0.000 0.927 101 D HN 0.534 nan 8.370 nan 0.000 0.519 102 Y N 0.280 120.593 120.300 0.021 0.000 4.079 102 Y HA -0.291 4.154 4.550 -0.175 0.000 0.223 102 Y C 0.609 176.531 175.900 0.036 0.000 1.155 102 Y CA 0.838 58.956 58.100 0.030 0.000 1.805 102 Y CB -2.354 36.122 38.460 0.028 0.000 1.571 102 Y HN 0.367 nan 8.280 nan 0.000 0.654 103 N N -2.032 116.715 118.700 0.078 0.000 2.200 103 N HA 0.061 4.697 4.740 -0.173 0.000 0.224 103 N C 0.641 176.187 175.510 0.060 0.000 1.179 103 N CA 0.528 53.623 53.050 0.075 0.000 0.877 103 N CB 0.195 38.712 38.487 0.050 0.000 1.072 103 N HN 0.216 nan 8.380 nan 0.000 0.519 104 D N 1.019 121.435 120.400 0.027 0.000 2.117 104 D HA 0.011 4.547 4.640 -0.173 0.000 0.198 104 D C 0.215 176.552 176.300 0.062 0.000 0.982 104 D CA 1.120 55.133 54.000 0.022 0.000 0.828 104 D CB 0.154 40.941 40.800 -0.023 0.000 0.967 104 D HN 0.485 nan 8.370 nan 0.000 0.464 105 A N 0.410 123.281 122.820 0.085 0.000 2.356 105 A HA 0.555 4.771 4.320 -0.173 0.000 0.310 105 A C -0.769 176.917 177.584 0.171 0.000 1.075 105 A CA -0.543 51.575 52.037 0.134 0.000 0.746 105 A CB 2.022 21.098 19.000 0.128 0.000 1.221 105 A HN -0.081 nan 8.150 nan 0.000 0.443 106 V N 2.707 122.761 119.914 0.234 0.000 2.495 106 V HA 0.553 4.569 4.120 -0.173 0.000 0.298 106 V C -0.476 175.832 176.094 0.357 0.000 1.031 106 V CA -0.456 62.003 62.300 0.266 0.000 0.871 106 V CB 1.626 33.581 31.823 0.220 0.000 0.988 106 V HN 0.679 nan 8.190 nan 0.000 0.432 107 V N 5.312 125.407 119.914 0.301 0.000 2.540 107 V HA 0.537 4.553 4.120 -0.173 0.000 0.302 107 V C -0.419 175.850 176.094 0.292 0.000 1.035 107 V CA -0.648 61.833 62.300 0.303 0.000 0.873 107 V CB 2.084 34.068 31.823 0.269 0.000 0.992 107 V HN 0.575 nan 8.190 nan 0.000 0.428 108 V N 6.214 126.315 119.914 0.312 0.000 2.409 108 V HA 0.529 4.545 4.120 -0.173 0.000 0.291 108 V C -0.250 175.996 176.094 0.254 0.000 1.020 108 V CA -0.364 62.106 62.300 0.284 0.000 0.848 108 V CB 1.752 33.790 31.823 0.358 0.000 0.990 108 V HN 0.692 nan 8.190 nan 0.000 0.430 109 I N 6.343 127.033 120.570 0.200 0.000 2.404 109 I HA 0.524 4.590 4.170 -0.173 0.000 0.293 109 I C -0.412 175.829 176.117 0.206 0.000 0.992 109 I CA -0.338 61.105 61.300 0.237 0.000 1.149 109 I CB 1.731 39.808 38.000 0.129 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.296 125.146 118.700 0.249 0.000 2.242 110 N HA 0.524 5.160 4.740 -0.173 0.000 0.292 110 N C -1.719 173.936 175.510 0.242 0.000 1.125 110 N CA -0.716 52.344 53.050 0.018 0.000 0.783 110 N CB 2.391 40.776 38.487 -0.169 0.000 1.558 110 N HN 0.741 nan 8.380 nan 0.000 0.472 111 W N -0.334 120.873 121.300 -0.154 0.000 3.005 111 W HA 0.663 5.211 4.660 -0.187 0.000 0.343 111 W C -3.099 173.343 176.519 -0.129 0.000 1.243 111 W CA -1.532 55.769 57.345 -0.074 0.000 1.186 111 W CB 0.281 29.743 29.460 0.004 0.000 1.453 111 W HN 0.301 nan 8.180 nan 0.000 0.575 112 P HA 0.237 nan 4.420 nan 0.000 0.273 112 P C -0.551 176.813 177.300 0.107 0.000 1.250 112 P CA 0.089 63.322 63.100 0.220 0.000 0.793 112 P CB 1.518 33.306 31.700 0.146 0.000 1.011 113 L N -0.520 120.772 121.223 0.115 0.000 2.335 113 L HA 0.734 4.970 4.340 -0.173 0.000 0.268 113 L C 1.084 177.979 176.870 0.041 0.000 1.016 113 L CA -0.398 54.480 54.840 0.063 0.000 0.805 113 L CB 0.753 42.850 42.059 0.063 0.000 1.311 113 L HN 0.765 nan 8.230 nan 0.000 0.456 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.856 3.960 -0.173 0.000 0.244 114 G HA3 0.000 3.856 3.960 -0.173 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925