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 1w8f_1_A 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 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 T N 2.595 117.128 114.554 -0.035 0.000 2.946 2 T HA 0.416 4.763 4.350 -0.006 0.000 0.311 2 T C -0.161 174.496 174.700 -0.072 0.000 1.063 2 T CA 0.388 62.457 62.100 -0.052 0.000 1.139 2 T CB 0.091 68.921 68.868 -0.063 0.000 0.994 2 T HN 0.517 nan 8.240 nan 0.000 0.547 3 Q N 0.493 120.245 119.800 -0.080 0.000 2.451 3 Q HA 0.536 4.873 4.340 -0.006 0.000 0.281 3 Q C 0.867 176.770 176.000 -0.161 0.000 1.099 3 Q CA -0.473 55.269 55.803 -0.102 0.000 0.806 3 Q CB 2.081 30.802 28.738 -0.028 0.000 1.419 3 Q HN 0.991 nan 8.270 nan 0.000 0.427 4 G N 0.036 108.671 108.800 -0.275 0.000 2.143 4 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.249 4 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.249 4 G C -0.254 174.292 174.900 -0.591 0.000 0.981 4 G CA 0.291 45.202 45.100 -0.316 0.000 0.665 4 G HN 0.319 nan 8.290 nan 0.000 0.528 5 V N 0.409 119.838 119.914 -0.808 0.000 2.495 5 V HA 0.847 4.963 4.120 -0.006 0.000 0.298 5 V C -0.376 175.209 176.094 -0.849 0.000 1.031 5 V CA -0.707 61.232 62.300 -0.602 0.000 0.871 5 V CB 1.410 33.064 31.823 -0.282 0.000 0.988 5 V HN 0.248 nan 8.190 nan 0.000 0.432 6 F N 0.931 120.862 119.950 -0.031 0.000 2.578 6 F HA 0.567 5.089 4.527 -0.008 0.000 0.311 6 F C 0.331 176.074 175.800 -0.094 0.000 1.094 6 F CA -0.727 57.254 58.000 -0.033 0.000 0.923 6 F CB 2.234 41.223 39.000 -0.019 0.000 1.230 6 F HN 0.254 nan 8.300 nan 0.000 0.450 7 T N 4.270 118.890 114.554 0.110 0.000 2.753 7 T HA 0.580 4.927 4.350 -0.006 0.000 0.297 7 T C -0.320 174.335 174.700 -0.075 0.000 0.981 7 T CA -0.368 61.728 62.100 -0.006 0.000 0.956 7 T CB 0.419 69.294 68.868 0.011 0.000 0.936 7 T HN 0.160 nan 8.240 nan 0.000 0.463 8 L N 5.535 126.590 121.223 -0.281 0.000 2.416 8 L HA 0.519 4.855 4.340 -0.006 0.000 0.262 8 L C -1.785 174.906 176.870 -0.299 0.000 1.093 8 L CA -2.228 52.279 54.840 -0.555 0.000 0.801 8 L CB 0.044 41.506 42.059 -0.995 0.000 1.191 8 L HN 0.369 nan 8.230 nan 0.000 0.459 9 P HA 0.084 nan 4.420 nan 0.000 0.268 9 P C -1.032 176.188 177.300 -0.133 0.000 1.208 9 P CA -0.395 62.637 63.100 -0.113 0.000 0.777 9 P CB 0.370 32.051 31.700 -0.032 0.000 0.875 10 A N 2.574 125.353 122.820 -0.070 0.000 2.425 10 A HA 0.126 4.443 4.320 -0.006 0.000 0.242 10 A C 0.648 178.209 177.584 -0.039 0.000 1.077 10 A CA -0.020 51.984 52.037 -0.054 0.000 0.781 10 A CB -1.225 17.758 19.000 -0.029 0.000 1.020 10 A HN 0.724 nan 8.150 nan 0.000 0.494 11 N N -0.868 117.817 118.700 -0.025 0.000 2.735 11 N HA -0.141 4.595 4.740 -0.006 0.000 0.248 11 N C -0.636 174.874 175.510 -0.001 0.000 1.083 11 N CA 1.221 54.267 53.050 -0.007 0.000 0.703 11 N CB -1.276 37.209 38.487 -0.004 0.000 1.005 11 N HN 0.637 nan 8.380 nan 0.000 0.550 12 T N 0.299 114.850 114.554 -0.004 0.000 2.824 12 T HA 0.362 4.708 4.350 -0.006 0.000 0.282 12 T C 0.326 175.069 174.700 0.072 0.000 0.993 12 T CA -0.717 61.389 62.100 0.010 0.000 0.967 12 T CB 1.572 70.406 68.868 -0.057 0.000 0.960 12 T HN 0.080 nan 8.240 nan 0.000 0.441 13 R N 2.100 122.642 120.500 0.069 0.000 2.543 13 R HA 0.534 4.870 4.340 -0.006 0.000 0.277 13 R C -0.505 175.901 176.300 0.177 0.000 1.074 13 R CA -0.174 55.959 56.100 0.055 0.000 1.076 13 R CB 0.352 30.656 30.300 0.007 0.000 0.993 13 R HN 0.657 nan 8.270 nan 0.000 0.459 14 F N -1.939 118.016 119.950 0.008 0.000 2.626 14 F HA 0.669 5.194 4.527 -0.004 0.000 0.311 14 F C -0.240 175.603 175.800 0.072 0.000 1.088 14 F CA -1.330 56.709 58.000 0.067 0.000 0.949 14 F CB 1.183 40.192 39.000 0.015 0.000 1.322 14 F HN 0.484 nan 8.300 nan 0.000 0.461 15 G N 0.782 109.729 108.800 0.244 0.000 2.389 15 G HA2 0.560 4.517 3.960 -0.006 0.000 0.317 15 G HA3 0.560 4.517 3.960 -0.006 0.000 0.317 15 G C -1.880 173.195 174.900 0.292 0.000 1.137 15 G CA -0.998 44.185 45.100 0.140 0.000 0.870 15 G HN 0.989 nan 8.290 nan 0.000 0.496 16 V N 1.358 121.405 119.914 0.221 0.000 2.638 16 V HA 0.818 4.934 4.120 -0.006 0.000 0.306 16 V C -0.612 175.638 176.094 0.260 0.000 1.052 16 V CA -0.345 62.147 62.300 0.321 0.000 0.885 16 V CB 2.211 34.276 31.823 0.403 0.000 0.999 16 V HN 0.866 nan 8.190 nan 0.000 0.424 17 T N 5.711 120.378 114.554 0.188 0.000 2.916 17 T HA 0.831 5.178 4.350 -0.006 0.000 0.298 17 T C -0.633 174.014 174.700 -0.089 0.000 1.031 17 T CA -0.090 61.968 62.100 -0.069 0.000 0.993 17 T CB 1.664 70.456 68.868 -0.127 0.000 1.045 17 T HN 1.157 nan 8.240 nan 0.000 0.454 18 A N 2.577 125.202 122.820 -0.325 0.000 2.365 18 A HA 0.933 5.249 4.320 -0.006 0.000 0.318 18 A C -1.411 175.903 177.584 -0.451 0.000 1.091 18 A CA -0.710 51.234 52.037 -0.154 0.000 0.763 18 A CB 0.834 19.916 19.000 0.136 0.000 1.248 18 A HN 0.702 nan 8.150 nan 0.000 0.442 19 F N 0.647 120.623 119.950 0.043 0.000 2.546 19 F HA 0.717 5.240 4.527 -0.005 0.000 0.320 19 F C 0.553 176.374 175.800 0.035 0.000 1.076 19 F CA -0.504 57.510 58.000 0.024 0.000 0.928 19 F CB 2.488 41.503 39.000 0.026 0.000 1.189 19 F HN 0.715 nan 8.300 nan 0.000 0.465 20 A N 2.013 124.946 122.820 0.189 0.000 2.342 20 A HA 0.728 5.045 4.320 -0.006 0.000 0.323 20 A C -0.819 176.824 177.584 0.098 0.000 1.125 20 A CA -0.674 51.434 52.037 0.118 0.000 0.785 20 A CB 0.847 19.891 19.000 0.073 0.000 1.221 20 A HN 0.802 nan 8.150 nan 0.000 0.463 21 N N 1.191 119.934 118.700 0.071 0.000 2.716 21 N HA 0.327 5.064 4.740 -0.006 0.000 0.245 21 N C -1.348 174.178 175.510 0.027 0.000 1.495 21 N CA 0.021 53.099 53.050 0.047 0.000 0.759 21 N CB 1.436 39.948 38.487 0.041 0.000 1.261 21 N HN 0.615 nan 8.380 nan 0.000 0.515 22 S N -0.576 115.138 115.700 0.023 0.000 2.565 22 S HA 0.193 4.659 4.470 -0.006 0.000 0.274 22 S C 0.782 175.389 174.600 0.012 0.000 1.144 22 S CA -0.354 57.853 58.200 0.011 0.000 0.849 22 S CB 0.851 64.055 63.200 0.008 0.000 1.103 22 S HN 0.261 nan 8.310 nan 0.000 0.455 23 S N 1.785 117.488 115.700 0.006 0.000 2.481 23 S HA 0.213 4.680 4.470 -0.006 0.000 0.231 23 S C 1.032 175.636 174.600 0.007 0.000 0.996 23 S CA 0.479 58.683 58.200 0.007 0.000 0.942 23 S CB -0.669 62.533 63.200 0.004 0.000 0.768 23 S HN 1.143 nan 8.310 nan 0.000 0.520 24 G N 0.943 109.746 108.800 0.006 0.000 2.395 24 G HA2 0.463 4.419 3.960 -0.006 0.000 0.283 24 G HA3 0.463 4.419 3.960 -0.006 0.000 0.283 24 G C -0.560 174.348 174.900 0.014 0.000 1.178 24 G CA -0.536 44.569 45.100 0.008 0.000 0.837 24 G HN 0.204 nan 8.290 nan 0.000 0.518 25 T N 3.029 117.592 114.554 0.016 0.000 2.834 25 T HA 0.155 4.501 4.350 -0.006 0.000 0.298 25 T C 0.287 175.004 174.700 0.028 0.000 0.966 25 T CA 0.039 62.153 62.100 0.022 0.000 1.141 25 T CB 0.700 69.580 68.868 0.020 0.000 0.905 25 T HN 0.393 nan 8.240 nan 0.000 0.535 26 Q N 2.458 122.280 119.800 0.038 0.000 2.259 26 Q HA 0.390 4.726 4.340 -0.006 0.000 0.249 26 Q C -0.212 175.823 176.000 0.058 0.000 0.914 26 Q CA -0.141 55.691 55.803 0.049 0.000 0.904 26 Q CB 1.418 30.195 28.738 0.064 0.000 1.213 26 Q HN 0.542 nan 8.270 nan 0.000 0.428 27 T N 1.412 115.999 114.554 0.055 0.000 2.847 27 T HA 0.443 4.789 4.350 -0.006 0.000 0.291 27 T C -0.464 174.271 174.700 0.058 0.000 0.998 27 T CA -0.474 61.660 62.100 0.056 0.000 0.967 27 T CB 1.166 70.055 68.868 0.034 0.000 0.954 27 T HN 0.221 nan 8.240 nan 0.000 0.441 28 V N 4.603 124.562 119.914 0.075 0.000 2.384 28 V HA 0.469 4.586 4.120 -0.006 0.000 0.287 28 V C 0.083 176.150 176.094 -0.044 0.000 1.020 28 V CA -0.943 61.394 62.300 0.061 0.000 0.850 28 V CB 1.501 33.422 31.823 0.164 0.000 0.987 28 V HN 0.789 nan 8.190 nan 0.000 0.436 29 N N 3.297 121.972 118.700 -0.041 0.000 2.392 29 N HA 0.537 5.274 4.740 -0.006 0.000 0.283 29 N C -1.365 174.104 175.510 -0.068 0.000 1.003 29 N CA -0.276 52.724 53.050 -0.084 0.000 0.892 29 N CB 2.263 40.723 38.487 -0.044 0.000 1.193 29 N HN 0.415 nan 8.380 nan 0.000 0.487 30 V N 4.504 124.349 119.914 -0.115 0.000 2.357 30 V HA 0.424 4.541 4.120 -0.006 0.000 0.284 30 V C -0.181 175.906 176.094 -0.012 0.000 1.018 30 V CA -0.709 61.570 62.300 -0.036 0.000 0.841 30 V CB 1.211 33.004 31.823 -0.050 0.000 0.991 30 V HN 0.478 nan 8.190 nan 0.000 0.437 31 L N 5.715 126.950 121.223 0.021 0.000 2.309 31 L HA 0.661 4.997 4.340 -0.006 0.000 0.282 31 L C -0.210 176.688 176.870 0.046 0.000 1.036 31 L CA -0.248 54.603 54.840 0.018 0.000 0.806 31 L CB 1.845 43.907 42.059 0.003 0.000 1.220 31 L HN 0.373 nan 8.230 nan 0.000 0.429 32 V N 2.827 122.769 119.914 0.046 0.000 2.487 32 V HA 0.357 4.473 4.120 -0.006 0.000 0.298 32 V C 0.571 176.679 176.094 0.022 0.000 1.028 32 V CA -0.764 61.571 62.300 0.058 0.000 0.860 32 V CB 1.366 33.255 31.823 0.110 0.000 0.991 32 V HN 0.946 nan 8.190 nan 0.000 0.427 33 N N 3.905 122.609 118.700 0.007 0.000 2.735 33 N HA -0.240 4.497 4.740 -0.006 0.000 0.248 33 N C 0.580 176.088 175.510 -0.005 0.000 1.083 33 N CA 0.860 53.908 53.050 -0.003 0.000 0.703 33 N CB -0.571 37.916 38.487 0.000 0.000 1.005 33 N HN 1.045 nan 8.380 nan 0.000 0.550 34 N N -1.608 117.088 118.700 -0.006 0.000 2.828 34 N HA -0.189 4.548 4.740 -0.006 0.000 0.248 34 N C -1.417 174.088 175.510 -0.007 0.000 1.044 34 N CA 1.419 54.464 53.050 -0.009 0.000 0.851 34 N CB -0.389 38.091 38.487 -0.011 0.000 1.136 34 N HN 0.451 nan 8.380 nan 0.000 0.572 35 E N 0.405 120.602 120.200 -0.004 0.000 2.210 35 E HA 0.268 4.615 4.350 -0.006 0.000 0.266 35 E C -0.323 176.272 176.600 -0.009 0.000 0.883 35 E CA -0.349 56.047 56.400 -0.007 0.000 0.761 35 E CB 1.351 31.048 29.700 -0.006 0.000 1.156 35 E HN 0.011 nan 8.360 nan 0.000 0.412 36 T N 2.045 116.589 114.554 -0.017 0.000 2.871 36 T HA 0.192 4.538 4.350 -0.006 0.000 0.296 36 T C 0.884 175.565 174.700 -0.033 0.000 0.998 36 T CA 0.508 62.590 62.100 -0.029 0.000 1.162 36 T CB 0.646 69.492 68.868 -0.036 0.000 0.947 36 T HN 0.553 nan 8.240 nan 0.000 0.536 37 A N 2.441 125.236 122.820 -0.042 0.000 2.138 37 A HA 0.745 5.062 4.320 -0.006 0.000 0.203 37 A C 0.880 178.410 177.584 -0.090 0.000 1.286 37 A CA 0.407 52.416 52.037 -0.046 0.000 0.929 37 A CB 0.515 19.506 19.000 -0.014 0.000 0.975 37 A HN 0.988 nan 8.150 nan 0.000 0.480 38 A N -1.231 121.495 122.820 -0.157 0.000 2.594 38 A HA 0.677 4.994 4.320 -0.006 0.000 0.295 38 A C -0.860 176.489 177.584 -0.393 0.000 1.071 38 A CA -0.244 51.622 52.037 -0.284 0.000 0.685 38 A CB 0.929 19.683 19.000 -0.410 0.000 1.285 38 A HN 0.174 nan 8.150 nan 0.000 0.405 39 T N 1.431 115.741 114.554 -0.407 0.000 2.971 39 T HA 0.681 5.027 4.350 -0.006 0.000 0.304 39 T C -1.413 173.172 174.700 -0.192 0.000 1.038 39 T CA -0.093 61.819 62.100 -0.314 0.000 1.007 39 T CB 0.532 69.334 68.868 -0.110 0.000 1.055 39 T HN 0.400 nan 8.240 nan 0.000 0.451 40 F N 1.086 121.040 119.950 0.006 0.000 2.561 40 F HA 0.854 5.377 4.527 -0.007 0.000 0.321 40 F C 0.536 176.337 175.800 0.001 0.000 1.065 40 F CA -1.199 56.799 58.000 -0.004 0.000 0.934 40 F CB 2.205 41.197 39.000 -0.012 0.000 1.215 40 F HN 0.505 nan 8.300 nan 0.000 0.471 41 S N 0.005 115.823 115.700 0.197 0.000 2.550 41 S HA 0.900 5.366 4.470 -0.006 0.000 0.270 41 S C -0.696 173.943 174.600 0.065 0.000 1.145 41 S CA 0.046 58.310 58.200 0.107 0.000 0.852 41 S CB 1.772 65.017 63.200 0.075 0.000 1.119 41 S HN 1.351 nan 8.310 nan 0.000 0.465 42 G N 1.703 110.531 108.800 0.048 0.000 2.320 42 G HA2 0.472 4.429 3.960 -0.006 0.000 0.296 42 G HA3 0.472 4.429 3.960 -0.006 0.000 0.296 42 G C -2.376 172.541 174.900 0.029 0.000 1.306 42 G CA -0.368 44.749 45.100 0.028 0.000 0.836 42 G HN 0.644 nan 8.290 nan 0.000 0.517 43 Q N 0.124 119.937 119.800 0.022 0.000 2.309 43 Q HA 0.625 4.962 4.340 -0.006 0.000 0.254 43 Q C -1.549 174.464 176.000 0.022 0.000 0.938 43 Q CA -0.498 55.319 55.803 0.023 0.000 0.789 43 Q CB 1.599 30.348 28.738 0.018 0.000 1.313 43 Q HN 1.034 nan 8.270 nan 0.000 0.438 44 S N 1.586 117.302 115.700 0.028 0.000 2.537 44 S HA 0.541 5.008 4.470 -0.006 0.000 0.270 44 S C -0.192 174.426 174.600 0.031 0.000 1.142 44 S CA -0.000 58.217 58.200 0.029 0.000 0.870 44 S CB 1.380 64.602 63.200 0.037 0.000 1.112 44 S HN 0.579 nan 8.310 nan 0.000 0.466 45 T N 0.708 115.277 114.554 0.025 0.000 3.243 45 T HA 0.370 4.717 4.350 -0.006 0.000 0.264 45 T C 0.158 174.872 174.700 0.024 0.000 1.000 45 T CA -0.304 61.810 62.100 0.023 0.000 0.901 45 T CB -0.577 68.300 68.868 0.015 0.000 1.083 45 T HN 0.424 nan 8.240 nan 0.000 0.559 46 N N 1.441 120.160 118.700 0.033 0.000 2.547 46 N HA 0.190 4.927 4.740 -0.006 0.000 0.285 46 N C -0.069 175.472 175.510 0.053 0.000 1.600 46 N CA -0.233 52.836 53.050 0.032 0.000 0.872 46 N CB -0.213 38.289 38.487 0.025 0.000 1.412 46 N HN 0.203 nan 8.380 nan 0.000 0.489 47 N N -0.487 118.259 118.700 0.076 0.000 2.776 47 N HA -0.180 4.557 4.740 -0.006 0.000 0.250 47 N C -0.626 175.002 175.510 0.197 0.000 1.112 47 N CA 0.814 53.946 53.050 0.136 0.000 0.733 47 N CB -1.288 37.248 38.487 0.083 0.000 1.097 47 N HN 0.489 nan 8.380 nan 0.000 0.558 48 A N -0.480 122.410 122.820 0.116 0.000 2.531 48 A HA 0.353 4.670 4.320 -0.006 0.000 0.236 48 A C 0.729 178.332 177.584 0.030 0.000 1.062 48 A CA 0.184 52.261 52.037 0.068 0.000 0.760 48 A CB 0.500 19.515 19.000 0.024 0.000 0.995 48 A HN 0.366 nan 8.150 nan 0.000 0.501 49 V N 5.151 125.024 119.914 -0.068 0.000 2.276 49 V HA 0.033 4.150 4.120 -0.006 0.000 0.249 49 V C 1.403 177.330 176.094 -0.279 0.000 1.160 49 V CA 0.627 62.746 62.300 -0.300 0.000 1.042 49 V CB -0.914 30.720 31.823 -0.315 0.000 1.224 49 V HN 0.821 nan 8.190 nan 0.000 0.496 50 I N 0.877 121.293 120.570 -0.257 0.000 2.756 50 I HA 0.361 4.528 4.170 -0.006 0.000 0.262 50 I C 0.923 176.833 176.117 -0.346 0.000 1.225 50 I CA 0.932 62.116 61.300 -0.193 0.000 1.472 50 I CB -0.021 37.936 38.000 -0.071 0.000 1.094 50 I HN 0.545 nan 8.210 nan 0.000 0.454 51 G N -0.446 107.939 108.800 -0.692 0.000 2.632 51 G HA2 0.509 4.465 3.960 -0.006 0.000 0.292 51 G HA3 0.509 4.465 3.960 -0.006 0.000 0.292 51 G C -1.456 172.677 174.900 -1.278 0.000 1.465 51 G CA -0.185 44.163 45.100 -1.252 0.000 0.824 51 G HN 0.022 nan 8.290 nan 0.000 0.509 52 T N -0.650 113.374 114.554 -0.883 0.000 3.041 52 T HA 0.704 5.051 4.350 -0.006 0.000 0.321 52 T C -1.267 173.366 174.700 -0.112 0.000 1.184 52 T CA -0.386 61.469 62.100 -0.409 0.000 1.050 52 T CB 1.900 70.615 68.868 -0.256 0.000 1.159 52 T HN 0.860 nan 8.240 nan 0.000 0.469 53 Q N 2.386 122.231 119.800 0.076 0.000 2.472 53 Q HA 0.668 5.004 4.340 -0.006 0.000 0.281 53 Q C -1.967 174.026 176.000 -0.013 0.000 0.997 53 Q CA -0.775 55.081 55.803 0.087 0.000 0.828 53 Q CB 2.239 31.114 28.738 0.227 0.000 1.443 53 Q HN 0.544 nan 8.270 nan 0.000 0.390 54 V N 4.001 123.867 119.914 -0.080 0.000 2.394 54 V HA 0.539 4.656 4.120 -0.006 0.000 0.282 54 V C -0.315 175.610 176.094 -0.282 0.000 1.031 54 V CA -0.348 61.845 62.300 -0.179 0.000 0.881 54 V CB 1.106 32.864 31.823 -0.107 0.000 0.982 54 V HN 0.648 nan 8.190 nan 0.000 0.451 55 L N 3.611 124.486 121.223 -0.580 0.000 2.283 55 L HA 0.647 4.983 4.340 -0.006 0.000 0.259 55 L C -0.275 176.265 176.870 -0.549 0.000 1.027 55 L CA -0.763 53.709 54.840 -0.614 0.000 0.828 55 L CB 2.197 43.768 42.059 -0.814 0.000 1.380 55 L HN 0.517 nan 8.230 nan 0.000 0.425 56 N N -0.310 118.260 118.700 -0.217 0.000 2.372 56 N HA 0.130 4.867 4.740 -0.006 0.000 0.291 56 N C 0.532 176.142 175.510 0.166 0.000 1.024 56 N CA -0.099 52.944 53.050 -0.012 0.000 0.873 56 N CB 2.055 40.531 38.487 -0.018 0.000 1.206 56 N HN 0.687 nan 8.380 nan 0.000 0.486 57 S N 1.896 117.739 115.700 0.239 0.000 2.515 57 S HA 0.112 4.578 4.470 -0.006 0.000 0.231 57 S C 1.170 175.793 174.600 0.039 0.000 0.987 57 S CA 0.581 58.868 58.200 0.145 0.000 0.936 57 S CB -0.625 62.531 63.200 -0.072 0.000 0.766 57 S HN 1.009 nan 8.310 nan 0.000 0.528 58 G N 0.761 109.578 108.800 0.029 0.000 2.697 58 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.240 58 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.240 58 G C 0.622 175.516 174.900 -0.010 0.000 1.346 58 G CA -0.075 45.030 45.100 0.008 0.000 0.887 58 G HN 0.488 nan 8.290 nan 0.000 0.569 59 S N -0.123 115.572 115.700 -0.010 0.000 2.406 59 S HA -0.016 4.450 4.470 -0.006 0.000 0.228 59 S C 2.693 177.280 174.600 -0.021 0.000 1.020 59 S CA 2.059 60.251 58.200 -0.014 0.000 0.965 59 S CB -0.239 62.955 63.200 -0.010 0.000 0.798 59 S HN 1.698 nan 8.310 nan 0.000 0.488 60 S N 0.455 116.141 115.700 -0.023 0.000 2.478 60 S HA 0.297 4.763 4.470 -0.006 0.000 0.222 60 S C 1.660 176.232 174.600 -0.047 0.000 1.008 60 S CA 0.784 58.967 58.200 -0.029 0.000 0.928 60 S CB -0.307 62.878 63.200 -0.024 0.000 0.781 60 S HN 0.734 nan 8.310 nan 0.000 0.518 61 G N 1.457 110.219 108.800 -0.063 0.000 2.155 61 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.257 61 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.257 61 G C -0.063 174.759 174.900 -0.131 0.000 0.983 61 G CA 0.493 45.523 45.100 -0.117 0.000 0.676 61 G HN 0.760 nan 8.290 nan 0.000 0.528 62 K N 0.426 120.778 120.400 -0.079 0.000 2.312 62 K HA 0.533 4.850 4.320 -0.006 0.000 0.287 62 K C -0.232 176.328 176.600 -0.065 0.000 1.062 62 K CA -0.437 55.810 56.287 -0.066 0.000 0.934 62 K CB 0.811 33.286 32.500 -0.042 0.000 1.027 62 K HN 0.053 nan 8.250 nan 0.000 0.478 63 V N 4.632 124.506 119.914 -0.067 0.000 2.588 63 V HA 0.300 4.416 4.120 -0.006 0.000 0.304 63 V C -0.739 175.377 176.094 0.037 0.000 1.042 63 V CA -0.835 61.446 62.300 -0.031 0.000 0.877 63 V CB 1.564 33.276 31.823 -0.185 0.000 0.996 63 V HN 0.832 nan 8.190 nan 0.000 0.425 64 Q N 2.907 122.731 119.800 0.040 0.000 2.347 64 Q HA 0.748 5.085 4.340 -0.006 0.000 0.271 64 Q C -1.974 174.064 176.000 0.063 0.000 1.064 64 Q CA -0.504 55.307 55.803 0.014 0.000 0.800 64 Q CB 2.554 31.276 28.738 -0.026 0.000 1.304 64 Q HN 0.578 nan 8.270 nan 0.000 0.438 65 V N 3.751 123.714 119.914 0.082 0.000 2.459 65 V HA 0.443 4.560 4.120 -0.006 0.000 0.295 65 V C -0.553 175.577 176.094 0.060 0.000 1.029 65 V CA -0.538 61.825 62.300 0.104 0.000 0.874 65 V CB 1.657 33.599 31.823 0.199 0.000 0.985 65 V HN 0.814 nan 8.190 nan 0.000 0.438 66 Q N 2.700 122.528 119.800 0.046 0.000 2.394 66 Q HA 0.790 5.127 4.340 -0.006 0.000 0.273 66 Q C -1.632 174.394 176.000 0.045 0.000 1.089 66 Q CA -0.775 55.050 55.803 0.036 0.000 0.812 66 Q CB 3.151 31.898 28.738 0.015 0.000 1.353 66 Q HN 0.550 nan 8.270 nan 0.000 0.438 67 V N 1.246 121.188 119.914 0.047 0.000 2.709 67 V HA 0.633 4.750 4.120 -0.006 0.000 0.308 67 V C -0.649 175.465 176.094 0.033 0.000 1.062 67 V CA -0.609 61.722 62.300 0.050 0.000 0.901 67 V CB 1.867 33.730 31.823 0.068 0.000 1.003 67 V HN 0.917 nan 8.190 nan 0.000 0.425 68 S N 3.002 118.719 115.700 0.029 0.000 2.595 68 S HA 0.918 5.384 4.470 -0.006 0.000 0.281 68 S C -1.270 173.341 174.600 0.020 0.000 1.117 68 S CA -0.780 57.432 58.200 0.020 0.000 0.873 68 S CB 2.233 65.442 63.200 0.015 0.000 1.108 68 S HN 0.531 nan 8.310 nan 0.000 0.477 69 V N 3.337 123.258 119.914 0.012 0.000 2.569 69 V HA 0.484 4.601 4.120 -0.006 0.000 0.301 69 V C 0.039 176.137 176.094 0.007 0.000 1.044 69 V CA -0.326 61.980 62.300 0.010 0.000 0.874 69 V CB 1.270 33.096 31.823 0.004 0.000 1.002 69 V HN 1.228 nan 8.190 nan 0.000 0.424 70 N N 3.493 122.198 118.700 0.008 0.000 2.714 70 N HA -0.261 4.476 4.740 -0.006 0.000 0.252 70 N C 0.858 176.371 175.510 0.005 0.000 1.014 70 N CA 1.548 54.602 53.050 0.006 0.000 0.735 70 N CB -1.188 37.302 38.487 0.004 0.000 0.924 70 N HN 1.952 nan 8.380 nan 0.000 0.540 71 G N -0.864 107.940 108.800 0.006 0.000 2.184 71 G HA2 -0.363 3.594 3.960 -0.006 0.000 0.264 71 G HA3 -0.363 3.594 3.960 -0.006 0.000 0.264 71 G C 0.080 174.983 174.900 0.005 0.000 0.975 71 G CA 0.693 45.796 45.100 0.005 0.000 0.642 71 G HN 0.744 nan 8.290 nan 0.000 0.536 72 R N 1.214 121.716 120.500 0.004 0.000 2.294 72 R HA 0.445 4.782 4.340 -0.006 0.000 0.319 72 R C -2.519 173.784 176.300 0.005 0.000 0.984 72 R CA -1.787 54.315 56.100 0.003 0.000 0.861 72 R CB 1.746 32.047 30.300 0.001 0.000 1.104 72 R HN 0.128 nan 8.270 nan 0.000 0.451 73 P HA 0.070 nan 4.420 nan 0.000 0.276 73 P C -0.630 176.677 177.300 0.011 0.000 1.243 73 P CA -0.122 62.984 63.100 0.011 0.000 0.768 73 P CB 1.188 32.895 31.700 0.012 0.000 0.856 74 S N 1.952 117.660 115.700 0.013 0.000 2.592 74 S HA 0.107 4.574 4.470 -0.006 0.000 0.271 74 S C 0.154 174.772 174.600 0.029 0.000 1.326 74 S CA -0.171 58.032 58.200 0.005 0.000 1.024 74 S CB 0.170 63.371 63.200 0.001 0.000 0.921 74 S HN 0.497 nan 8.310 nan 0.000 0.527 75 D N 1.091 121.510 120.400 0.032 0.000 2.350 75 D HA 0.342 4.979 4.640 -0.006 0.000 0.249 75 D C -0.695 175.728 176.300 0.206 0.000 1.119 75 D CA 0.019 54.089 54.000 0.116 0.000 0.886 75 D CB 0.345 41.243 40.800 0.164 0.000 1.195 75 D HN 0.272 nan 8.370 nan 0.000 0.437 76 L N 2.993 124.330 121.223 0.189 0.000 2.330 76 L HA 0.692 5.029 4.340 -0.006 0.000 0.271 76 L C -0.450 176.517 176.870 0.161 0.000 1.013 76 L CA -1.242 53.710 54.840 0.187 0.000 0.816 76 L CB 1.888 44.010 42.059 0.105 0.000 1.287 76 L HN 0.175 nan 8.230 nan 0.000 0.435 77 V N 1.070 121.072 119.914 0.146 0.000 2.925 77 V HA 0.831 4.948 4.120 -0.006 0.000 0.311 77 V C -0.800 175.350 176.094 0.093 0.000 1.104 77 V CA -0.020 62.306 62.300 0.043 0.000 0.954 77 V CB 2.437 34.201 31.823 -0.098 0.000 1.022 77 V HN 0.991 nan 8.190 nan 0.000 0.427 78 S N 3.913 119.665 115.700 0.086 0.000 2.588 78 S HA 1.014 5.480 4.470 -0.006 0.000 0.269 78 S C -0.782 173.925 174.600 0.178 0.000 1.157 78 S CA -0.153 58.158 58.200 0.185 0.000 0.824 78 S CB 1.743 65.077 63.200 0.224 0.000 1.126 78 S HN 2.292 nan 8.310 nan 0.000 0.464 79 A N 0.461 123.446 122.820 0.275 0.000 2.586 79 A HA 0.785 5.101 4.320 -0.006 0.000 0.291 79 A C -1.720 176.018 177.584 0.257 0.000 1.062 79 A CA -0.676 51.499 52.037 0.229 0.000 0.666 79 A CB 1.483 20.548 19.000 0.109 0.000 1.281 79 A HN 0.991 nan 8.150 nan 0.000 0.421 80 Q N 0.603 120.522 119.800 0.199 0.000 2.337 80 Q HA 0.709 5.046 4.340 -0.006 0.000 0.266 80 Q C -1.837 174.199 176.000 0.059 0.000 1.023 80 Q CA -0.615 55.253 55.803 0.107 0.000 0.829 80 Q CB 2.064 30.902 28.738 0.166 0.000 1.306 80 Q HN 0.696 nan 8.270 nan 0.000 0.449 81 V N 5.039 124.971 119.914 0.030 0.000 2.604 81 V HA 0.556 4.673 4.120 -0.006 0.000 0.305 81 V C -0.547 175.554 176.094 0.012 0.000 1.043 81 V CA -0.659 61.657 62.300 0.027 0.000 0.888 81 V CB 1.963 33.794 31.823 0.013 0.000 0.995 81 V HN 0.724 nan 8.190 nan 0.000 0.429 82 I N 5.159 125.724 120.570 -0.010 0.000 2.466 82 I HA 0.492 4.659 4.170 -0.006 0.000 0.289 82 I C -0.865 175.243 176.117 -0.014 0.000 1.026 82 I CA -0.450 60.818 61.300 -0.053 0.000 1.078 82 I CB 1.829 39.786 38.000 -0.070 0.000 1.249 82 I HN 0.294 nan 8.210 nan 0.000 0.429 83 L N 4.761 125.981 121.223 -0.005 0.000 2.317 83 L HA 0.367 4.704 4.340 -0.006 0.000 0.281 83 L C 1.076 177.936 176.870 -0.016 0.000 1.024 83 L CA -0.539 54.307 54.840 0.011 0.000 0.810 83 L CB 1.672 43.769 42.059 0.063 0.000 1.240 83 L HN 0.744 nan 8.230 nan 0.000 0.427 84 T N 2.124 116.672 114.554 -0.010 0.000 3.799 84 T HA -0.270 4.076 4.350 -0.006 0.000 0.358 84 T C 0.942 175.630 174.700 -0.019 0.000 0.759 84 T CA 1.270 63.363 62.100 -0.012 0.000 1.869 84 T CB -1.215 67.648 68.868 -0.009 0.000 1.837 84 T HN 0.892 nan 8.240 nan 0.000 0.762 85 N N -0.468 118.218 118.700 -0.023 0.000 2.714 85 N HA -0.174 4.563 4.740 -0.006 0.000 0.250 85 N C 0.492 175.982 175.510 -0.034 0.000 1.117 85 N CA 2.035 55.072 53.050 -0.022 0.000 0.719 85 N CB -0.390 38.092 38.487 -0.008 0.000 1.081 85 N HN 0.802 nan 8.380 nan 0.000 0.557 86 E N -1.674 118.489 120.200 -0.062 0.000 3.155 86 E HA 0.173 4.520 4.350 -0.006 0.000 0.208 86 E C -0.222 176.278 176.600 -0.166 0.000 1.060 86 E CA -0.155 56.197 56.400 -0.079 0.000 1.522 86 E CB -0.034 29.634 29.700 -0.053 0.000 1.433 86 E HN 0.219 nan 8.360 nan 0.000 0.709 87 L N 3.028 124.133 121.223 -0.197 0.000 2.272 87 L HA 0.386 4.723 4.340 -0.006 0.000 0.289 87 L C -0.758 175.820 176.870 -0.487 0.000 1.032 87 L CA -0.135 54.509 54.840 -0.327 0.000 0.810 87 L CB 0.722 42.655 42.059 -0.211 0.000 1.205 87 L HN -0.091 nan 8.230 nan 0.000 0.422 88 N N 5.283 123.460 118.700 -0.872 0.000 2.362 88 N HA 0.461 5.198 4.740 -0.006 0.000 0.298 88 N C -1.566 173.274 175.510 -1.118 0.000 1.048 88 N CA -0.254 52.129 53.050 -1.111 0.000 0.858 88 N CB 1.596 38.746 38.487 -2.229 0.000 1.218 88 N HN 0.369 nan 8.380 nan 0.000 0.488 89 F N 0.772 120.413 119.950 -0.515 0.000 2.529 89 F HA 0.531 5.054 4.527 -0.006 0.000 0.320 89 F C 0.168 175.797 175.800 -0.285 0.000 1.118 89 F CA -0.924 56.894 58.000 -0.302 0.000 0.915 89 F CB 1.752 40.651 39.000 -0.168 0.000 1.161 89 F HN 0.343 nan 8.300 nan 0.000 0.445 90 A N 5.079 127.838 122.820 -0.102 0.000 2.287 90 A HA 0.871 5.188 4.320 -0.006 0.000 0.317 90 A C -1.162 176.279 177.584 -0.240 0.000 1.220 90 A CA -0.554 51.205 52.037 -0.463 0.000 0.835 90 A CB 0.599 18.863 19.000 -1.228 0.000 1.180 90 A HN 0.799 nan 8.150 nan 0.000 0.500 91 L N 2.797 123.993 121.223 -0.045 0.000 2.365 91 L HA 0.733 5.070 4.340 -0.006 0.000 0.273 91 L C -0.897 176.124 176.870 0.252 0.000 1.000 91 L CA -0.956 53.953 54.840 0.115 0.000 0.819 91 L CB 2.089 44.196 42.059 0.080 0.000 1.284 91 L HN 0.409 nan 8.230 nan 0.000 0.418 92 V N 1.138 121.198 119.914 0.243 0.000 2.638 92 V HA 0.776 4.892 4.120 -0.006 0.000 0.306 92 V C 0.190 176.406 176.094 0.203 0.000 1.052 92 V CA -0.500 61.953 62.300 0.255 0.000 0.885 92 V CB 1.869 33.867 31.823 0.291 0.000 0.999 92 V HN 0.878 nan 8.190 nan 0.000 0.424 93 G N 2.025 110.943 108.800 0.196 0.000 2.511 93 G HA2 0.836 4.793 3.960 -0.006 0.000 0.318 93 G HA3 0.836 4.793 3.960 -0.006 0.000 0.318 93 G C -0.654 174.401 174.900 0.258 0.000 1.210 93 G CA -0.311 44.919 45.100 0.216 0.000 0.969 93 G HN 1.090 nan 8.290 nan 0.000 0.484 94 S N -0.819 115.008 115.700 0.211 0.000 2.550 94 S HA 0.667 5.134 4.470 -0.006 0.000 0.270 94 S C -1.513 173.006 174.600 -0.134 0.000 1.145 94 S CA -0.862 57.403 58.200 0.107 0.000 0.852 94 S CB 2.545 65.796 63.200 0.085 0.000 1.119 94 S HN 0.689 nan 8.310 nan 0.000 0.465 95 E N 0.740 120.736 120.200 -0.339 0.000 2.224 95 E HA 0.479 4.826 4.350 -0.006 0.000 0.265 95 E C -0.697 175.756 176.600 -0.245 0.000 0.878 95 E CA -0.546 55.535 56.400 -0.531 0.000 0.759 95 E CB 1.535 30.494 29.700 -1.236 0.000 1.164 95 E HN 0.718 nan 8.360 nan 0.000 0.414 96 D N 2.364 122.667 120.400 -0.161 0.000 2.398 96 D HA 0.255 4.891 4.640 -0.006 0.000 0.210 96 D C 0.664 176.920 176.300 -0.072 0.000 1.094 96 D CA 0.175 54.125 54.000 -0.085 0.000 0.839 96 D CB 0.547 41.318 40.800 -0.048 0.000 0.963 96 D HN 0.395 nan 8.370 nan 0.000 0.506 97 G N -0.551 108.193 108.800 -0.095 0.000 3.137 97 G HA2 0.399 4.355 3.960 -0.006 0.000 0.196 97 G HA3 0.399 4.355 3.960 -0.006 0.000 0.196 97 G C 0.353 175.217 174.900 -0.061 0.000 1.135 97 G CA 0.054 45.117 45.100 -0.063 0.000 0.803 97 G HN 0.115 nan 8.290 nan 0.000 0.619 98 T N -2.098 112.432 114.554 -0.040 0.000 3.003 98 T HA 0.150 4.496 4.350 -0.006 0.000 0.261 98 T C 0.949 175.643 174.700 -0.010 0.000 1.003 98 T CA 1.135 63.223 62.100 -0.020 0.000 0.917 98 T CB 0.417 69.280 68.868 -0.008 0.000 1.084 98 T HN 0.397 nan 8.240 nan 0.000 0.522 99 D N 1.151 121.539 120.400 -0.019 0.000 2.354 99 D HA 0.032 4.668 4.640 -0.006 0.000 0.209 99 D C 0.313 176.628 176.300 0.025 0.000 1.015 99 D CA -0.166 53.835 54.000 0.001 0.000 0.867 99 D CB -0.683 40.115 40.800 -0.002 0.000 0.933 99 D HN 0.187 nan 8.370 nan 0.000 0.520 100 N N 1.609 120.314 118.700 0.008 0.000 2.727 100 N HA -0.163 4.574 4.740 -0.006 0.000 0.249 100 N C 0.110 175.740 175.510 0.199 0.000 1.048 100 N CA 1.192 54.318 53.050 0.127 0.000 0.714 100 N CB -1.433 37.193 38.487 0.231 0.000 0.959 100 N HN 0.619 nan 8.380 nan 0.000 0.544 101 D N -1.434 119.008 120.400 0.071 0.000 2.323 101 D HA -0.118 4.518 4.640 -0.006 0.000 0.209 101 D C 0.707 177.110 176.300 0.171 0.000 0.973 101 D CA 0.319 54.380 54.000 0.102 0.000 0.874 101 D CB -0.367 40.457 40.800 0.040 0.000 0.930 101 D HN 0.492 nan 8.370 nan 0.000 0.521 102 Y N 0.313 120.624 120.300 0.019 0.000 4.324 102 Y HA -0.288 4.263 4.550 0.002 0.000 0.224 102 Y C 0.711 176.631 175.900 0.032 0.000 1.113 102 Y CA 0.838 58.954 58.100 0.026 0.000 1.887 102 Y CB -2.505 35.969 38.460 0.024 0.000 1.602 102 Y HN 0.369 nan 8.280 nan 0.000 0.654 103 N N -1.794 116.947 118.700 0.068 0.000 2.187 103 N HA 0.048 4.785 4.740 -0.006 0.000 0.212 103 N C 0.709 176.250 175.510 0.052 0.000 1.152 103 N CA 0.644 53.733 53.050 0.064 0.000 0.872 103 N CB 0.158 38.671 38.487 0.043 0.000 1.025 103 N HN 0.239 nan 8.380 nan 0.000 0.514 104 D N 0.951 121.362 120.400 0.018 0.000 2.144 104 D HA 0.019 4.655 4.640 -0.006 0.000 0.200 104 D C 0.180 176.513 176.300 0.056 0.000 0.978 104 D CA 1.095 55.105 54.000 0.016 0.000 0.833 104 D CB 0.149 40.931 40.800 -0.029 0.000 0.961 104 D HN 0.475 nan 8.370 nan 0.000 0.470 105 A N 0.448 123.314 122.820 0.077 0.000 2.374 105 A HA 0.552 4.869 4.320 -0.006 0.000 0.305 105 A C -0.787 176.893 177.584 0.161 0.000 1.053 105 A CA -0.550 51.562 52.037 0.125 0.000 0.726 105 A CB 1.984 21.057 19.000 0.121 0.000 1.229 105 A HN -0.083 nan 8.150 nan 0.000 0.431 106 V N 2.660 122.708 119.914 0.222 0.000 2.495 106 V HA 0.580 4.697 4.120 -0.006 0.000 0.298 106 V C -0.447 175.857 176.094 0.349 0.000 1.031 106 V CA -0.476 61.974 62.300 0.250 0.000 0.871 106 V CB 1.645 33.581 31.823 0.188 0.000 0.988 106 V HN 0.683 nan 8.190 nan 0.000 0.432 107 V N 5.151 125.245 119.914 0.300 0.000 2.588 107 V HA 0.567 4.683 4.120 -0.006 0.000 0.304 107 V C -0.481 175.790 176.094 0.295 0.000 1.042 107 V CA -0.628 61.858 62.300 0.310 0.000 0.877 107 V CB 2.118 34.106 31.823 0.276 0.000 0.996 107 V HN 0.583 nan 8.190 nan 0.000 0.425 108 V N 6.040 126.150 119.914 0.326 0.000 2.487 108 V HA 0.548 4.664 4.120 -0.006 0.000 0.298 108 V C -0.345 175.906 176.094 0.263 0.000 1.028 108 V CA -0.400 62.072 62.300 0.287 0.000 0.860 108 V CB 1.864 33.899 31.823 0.352 0.000 0.991 108 V HN 0.699 nan 8.190 nan 0.000 0.427 109 I N 6.155 126.850 120.570 0.208 0.000 2.404 109 I HA 0.521 4.687 4.170 -0.006 0.000 0.293 109 I C -0.417 175.836 176.117 0.227 0.000 0.992 109 I CA -0.352 61.096 61.300 0.245 0.000 1.149 109 I CB 1.768 39.849 38.000 0.135 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.370 125.227 118.700 0.262 0.000 2.235 110 N HA 0.529 5.266 4.740 -0.006 0.000 0.293 110 N C -1.734 173.937 175.510 0.268 0.000 1.083 110 N CA -0.708 52.363 53.050 0.036 0.000 0.801 110 N CB 2.369 40.767 38.487 -0.149 0.000 1.559 110 N HN 0.743 nan 8.380 nan 0.000 0.472 111 W N -0.078 121.130 121.300 -0.154 0.000 3.066 111 W HA 0.674 5.330 4.660 -0.007 0.000 0.330 111 W C -3.112 173.332 176.519 -0.126 0.000 1.253 111 W CA -1.574 55.727 57.345 -0.074 0.000 1.187 111 W CB 0.490 29.953 29.460 0.004 0.000 1.434 111 W HN 0.302 nan 8.180 nan 0.000 0.572 112 P HA 0.326 nan 4.420 nan 0.000 0.276 112 P C -0.623 176.738 177.300 0.101 0.000 1.261 112 P CA -0.099 63.124 63.100 0.205 0.000 0.800 112 P CB 1.709 33.487 31.700 0.131 0.000 1.066 113 L N -0.587 120.700 121.223 0.108 0.000 2.376 113 L HA 0.726 5.062 4.340 -0.006 0.000 0.267 113 L C 1.098 177.991 176.870 0.039 0.000 1.035 113 L CA -0.369 54.508 54.840 0.060 0.000 0.800 113 L CB 0.598 42.692 42.059 0.059 0.000 1.290 113 L HN 0.771 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 114 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925