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 1our_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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.711 117.243 114.554 -0.036 0.000 2.930 2 T HA 0.459 4.808 4.350 -0.002 0.000 0.306 2 T C -0.166 174.490 174.700 -0.074 0.000 1.045 2 T CA 0.311 62.381 62.100 -0.051 0.000 1.134 2 T CB 0.245 69.076 68.868 -0.061 0.000 0.961 2 T HN 0.525 nan 8.240 nan 0.000 0.545 3 Q N 0.424 120.175 119.800 -0.082 0.000 2.451 3 Q HA 0.543 4.882 4.340 -0.002 0.000 0.281 3 Q C 0.897 176.797 176.000 -0.166 0.000 1.099 3 Q CA -0.374 55.365 55.803 -0.106 0.000 0.806 3 Q CB 1.980 30.698 28.738 -0.035 0.000 1.419 3 Q HN 0.969 nan 8.270 nan 0.000 0.427 4 G N -0.037 108.593 108.800 -0.284 0.000 2.159 4 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.256 4 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.256 4 G C -0.206 174.325 174.900 -0.616 0.000 0.977 4 G CA 0.283 45.184 45.100 -0.332 0.000 0.652 4 G HN 0.331 nan 8.290 nan 0.000 0.531 5 V N 0.699 120.147 119.914 -0.778 0.000 2.459 5 V HA 0.830 4.948 4.120 -0.002 0.000 0.295 5 V C -0.361 175.250 176.094 -0.806 0.000 1.029 5 V CA -0.626 61.323 62.300 -0.585 0.000 0.874 5 V CB 1.273 32.931 31.823 -0.276 0.000 0.985 5 V HN 0.245 nan 8.190 nan 0.000 0.438 6 F N 1.065 121.000 119.950 -0.025 0.000 2.578 6 F HA 0.542 5.068 4.527 -0.000 0.000 0.311 6 F C 0.336 176.083 175.800 -0.088 0.000 1.094 6 F CA -0.721 57.264 58.000 -0.025 0.000 0.923 6 F CB 2.218 41.215 39.000 -0.005 0.000 1.230 6 F HN 0.239 nan 8.300 nan 0.000 0.450 7 T N 4.479 119.106 114.554 0.122 0.000 2.781 7 T HA 0.578 4.927 4.350 -0.002 0.000 0.305 7 T C -0.331 174.335 174.700 -0.056 0.000 1.001 7 T CA -0.350 61.752 62.100 0.003 0.000 0.950 7 T CB 0.206 69.082 68.868 0.014 0.000 0.955 7 T HN 0.155 nan 8.240 nan 0.000 0.471 8 L N 5.635 126.703 121.223 -0.257 0.000 2.387 8 L HA 0.538 4.877 4.340 -0.002 0.000 0.266 8 L C -1.743 174.942 176.870 -0.309 0.000 1.059 8 L CA -2.263 52.267 54.840 -0.517 0.000 0.801 8 L CB 0.119 41.551 42.059 -1.045 0.000 1.223 8 L HN 0.355 nan 8.230 nan 0.000 0.456 9 P HA 0.115 nan 4.420 nan 0.000 0.269 9 P C -1.001 176.206 177.300 -0.154 0.000 1.209 9 P CA -0.423 62.601 63.100 -0.126 0.000 0.776 9 P CB 0.600 32.271 31.700 -0.048 0.000 0.876 10 A N 2.896 125.665 122.820 -0.085 0.000 2.466 10 A HA 0.058 4.377 4.320 -0.002 0.000 0.238 10 A C 0.893 178.445 177.584 -0.054 0.000 1.074 10 A CA -0.187 51.809 52.037 -0.068 0.000 0.774 10 A CB -0.775 18.202 19.000 -0.039 0.000 1.015 10 A HN 0.727 nan 8.150 nan 0.000 0.498 11 N N -0.053 118.625 118.700 -0.037 0.000 2.707 11 N HA -0.139 4.600 4.740 -0.002 0.000 0.253 11 N C -0.533 174.969 175.510 -0.014 0.000 0.998 11 N CA 1.655 54.695 53.050 -0.017 0.000 0.751 11 N CB -1.319 37.162 38.487 -0.011 0.000 0.920 11 N HN 0.679 nan 8.380 nan 0.000 0.539 12 T N 0.632 115.171 114.554 -0.026 0.000 2.824 12 T HA 0.358 4.707 4.350 -0.002 0.000 0.282 12 T C 0.664 175.400 174.700 0.060 0.000 0.993 12 T CA -0.740 61.350 62.100 -0.016 0.000 0.967 12 T CB 1.946 70.748 68.868 -0.110 0.000 0.960 12 T HN 0.047 nan 8.240 nan 0.000 0.441 13 R N 2.169 122.709 120.500 0.067 0.000 2.490 13 R HA 0.562 4.901 4.340 -0.002 0.000 0.280 13 R C -0.587 175.820 176.300 0.179 0.000 1.077 13 R CA -0.260 55.878 56.100 0.062 0.000 1.065 13 R CB 0.357 30.664 30.300 0.011 0.000 1.003 13 R HN 0.649 nan 8.270 nan 0.000 0.470 14 F N -1.911 118.036 119.950 -0.005 0.000 2.626 14 F HA 0.696 5.222 4.527 -0.002 0.000 0.311 14 F C -0.353 175.488 175.800 0.068 0.000 1.088 14 F CA -1.389 56.648 58.000 0.062 0.000 0.949 14 F CB 1.125 40.133 39.000 0.014 0.000 1.322 14 F HN 0.488 nan 8.300 nan 0.000 0.461 15 G N 0.468 109.398 108.800 0.216 0.000 2.400 15 G HA2 0.593 4.552 3.960 -0.002 0.000 0.333 15 G HA3 0.593 4.552 3.960 -0.002 0.000 0.333 15 G C -1.980 173.064 174.900 0.240 0.000 1.143 15 G CA -1.118 44.038 45.100 0.095 0.000 0.914 15 G HN 1.082 nan 8.290 nan 0.000 0.480 16 V N 1.166 121.187 119.914 0.178 0.000 2.623 16 V HA 0.813 4.932 4.120 -0.002 0.000 0.304 16 V C -0.648 175.586 176.094 0.233 0.000 1.054 16 V CA -0.324 62.146 62.300 0.284 0.000 0.882 16 V CB 2.083 34.117 31.823 0.351 0.000 1.002 16 V HN 0.858 nan 8.190 nan 0.000 0.424 17 T N 5.799 120.438 114.554 0.142 0.000 2.916 17 T HA 0.842 5.191 4.350 -0.002 0.000 0.298 17 T C -0.586 174.006 174.700 -0.180 0.000 1.031 17 T CA -0.081 61.944 62.100 -0.125 0.000 0.993 17 T CB 1.686 70.431 68.868 -0.205 0.000 1.045 17 T HN 1.176 nan 8.240 nan 0.000 0.454 18 A N 2.470 125.055 122.820 -0.391 0.000 2.365 18 A HA 0.917 5.236 4.320 -0.002 0.000 0.318 18 A C -1.427 175.857 177.584 -0.501 0.000 1.091 18 A CA -0.663 51.235 52.037 -0.232 0.000 0.763 18 A CB 0.770 19.826 19.000 0.094 0.000 1.248 18 A HN 0.680 nan 8.150 nan 0.000 0.442 19 F N 0.652 120.627 119.950 0.042 0.000 2.546 19 F HA 0.723 5.249 4.527 -0.002 0.000 0.320 19 F C 0.578 176.399 175.800 0.035 0.000 1.076 19 F CA -0.407 57.606 58.000 0.023 0.000 0.928 19 F CB 2.455 41.471 39.000 0.026 0.000 1.189 19 F HN 0.721 nan 8.300 nan 0.000 0.465 20 A N 1.924 124.863 122.820 0.199 0.000 2.350 20 A HA 0.741 5.060 4.320 -0.002 0.000 0.324 20 A C -0.832 176.814 177.584 0.103 0.000 1.118 20 A CA -0.660 51.452 52.037 0.125 0.000 0.783 20 A CB 0.890 19.938 19.000 0.079 0.000 1.236 20 A HN 0.786 nan 8.150 nan 0.000 0.457 21 N N 1.081 119.827 118.700 0.076 0.000 2.716 21 N HA 0.339 5.078 4.740 -0.002 0.000 0.245 21 N C -1.311 174.218 175.510 0.031 0.000 1.495 21 N CA 0.042 53.122 53.050 0.049 0.000 0.759 21 N CB 1.411 39.925 38.487 0.045 0.000 1.261 21 N HN 0.643 nan 8.380 nan 0.000 0.515 22 S N -0.677 115.039 115.700 0.027 0.000 2.578 22 S HA 0.206 4.675 4.470 -0.002 0.000 0.272 22 S C 0.804 175.412 174.600 0.014 0.000 1.145 22 S CA -0.272 57.937 58.200 0.014 0.000 0.835 22 S CB 0.772 63.978 63.200 0.011 0.000 1.104 22 S HN 0.243 nan 8.310 nan 0.000 0.458 23 S N 1.642 117.347 115.700 0.007 0.000 2.428 23 S HA 0.227 4.696 4.470 -0.002 0.000 0.230 23 S C 1.072 175.678 174.600 0.009 0.000 1.014 23 S CA 0.572 58.777 58.200 0.008 0.000 0.957 23 S CB -0.797 62.405 63.200 0.004 0.000 0.784 23 S HN 1.190 nan 8.310 nan 0.000 0.499 24 G N 1.004 109.809 108.800 0.008 0.000 2.444 24 G HA2 0.461 4.420 3.960 -0.002 0.000 0.268 24 G HA3 0.461 4.420 3.960 -0.002 0.000 0.268 24 G C -0.571 174.339 174.900 0.017 0.000 1.203 24 G CA -0.530 44.576 45.100 0.010 0.000 0.835 24 G HN 0.222 nan 8.290 nan 0.000 0.543 25 T N 2.798 117.363 114.554 0.018 0.000 2.834 25 T HA 0.161 4.510 4.350 -0.002 0.000 0.298 25 T C 0.184 174.902 174.700 0.031 0.000 0.966 25 T CA 0.078 62.193 62.100 0.025 0.000 1.141 25 T CB 0.714 69.595 68.868 0.023 0.000 0.905 25 T HN 0.377 nan 8.240 nan 0.000 0.535 26 Q N 2.638 122.463 119.800 0.042 0.000 2.256 26 Q HA 0.336 4.675 4.340 -0.002 0.000 0.254 26 Q C -0.255 175.783 176.000 0.064 0.000 0.916 26 Q CA -0.175 55.660 55.803 0.053 0.000 0.932 26 Q CB 1.453 30.231 28.738 0.067 0.000 1.207 26 Q HN 0.525 nan 8.270 nan 0.000 0.426 27 T N 2.048 116.637 114.554 0.058 0.000 2.842 27 T HA 0.396 4.745 4.350 -0.002 0.000 0.308 27 T C -0.209 174.526 174.700 0.059 0.000 1.041 27 T CA -0.419 61.715 62.100 0.057 0.000 0.964 27 T CB 0.842 69.731 68.868 0.034 0.000 0.972 27 T HN 0.205 nan 8.240 nan 0.000 0.460 28 V N 4.484 124.446 119.914 0.080 0.000 2.370 28 V HA 0.465 4.584 4.120 -0.002 0.000 0.283 28 V C 0.040 176.107 176.094 -0.044 0.000 1.023 28 V CA -0.913 61.426 62.300 0.064 0.000 0.857 28 V CB 1.281 33.205 31.823 0.168 0.000 0.985 28 V HN 0.753 nan 8.190 nan 0.000 0.443 29 N N 3.831 122.507 118.700 -0.040 0.000 2.372 29 N HA 0.585 5.324 4.740 -0.002 0.000 0.291 29 N C -1.176 174.294 175.510 -0.066 0.000 1.024 29 N CA -0.332 52.667 53.050 -0.084 0.000 0.873 29 N CB 2.000 40.460 38.487 -0.044 0.000 1.206 29 N HN 0.365 nan 8.380 nan 0.000 0.486 30 V N 4.379 124.227 119.914 -0.109 0.000 2.384 30 V HA 0.445 4.564 4.120 -0.002 0.000 0.287 30 V C -0.174 175.914 176.094 -0.009 0.000 1.020 30 V CA -0.715 61.566 62.300 -0.031 0.000 0.850 30 V CB 1.031 32.832 31.823 -0.036 0.000 0.987 30 V HN 0.548 nan 8.190 nan 0.000 0.436 31 L N 5.223 126.459 121.223 0.022 0.000 2.317 31 L HA 0.700 5.039 4.340 -0.002 0.000 0.281 31 L C -0.684 176.210 176.870 0.040 0.000 1.024 31 L CA -0.817 54.032 54.840 0.016 0.000 0.810 31 L CB 2.073 44.133 42.059 0.002 0.000 1.240 31 L HN 0.338 nan 8.230 nan 0.000 0.427 32 V N 2.727 122.664 119.914 0.038 0.000 2.444 32 V HA 0.284 4.403 4.120 -0.002 0.000 0.294 32 V C 0.273 176.376 176.094 0.014 0.000 1.022 32 V CA -0.554 61.773 62.300 0.046 0.000 0.850 32 V CB 1.338 33.213 31.823 0.087 0.000 0.992 32 V HN 0.919 nan 8.190 nan 0.000 0.426 33 N N 4.882 123.581 118.700 -0.001 0.000 2.740 33 N HA -0.218 4.521 4.740 -0.002 0.000 0.248 33 N C 0.652 176.157 175.510 -0.008 0.000 1.062 33 N CA 1.101 54.145 53.050 -0.009 0.000 0.704 33 N CB -1.015 37.468 38.487 -0.007 0.000 0.968 33 N HN 0.905 nan 8.380 nan 0.000 0.547 34 N N -2.391 116.303 118.700 -0.009 0.000 2.753 34 N HA -0.260 4.479 4.740 -0.002 0.000 0.251 34 N C -0.464 175.041 175.510 -0.009 0.000 1.097 34 N CA 1.624 54.668 53.050 -0.011 0.000 0.786 34 N CB -0.790 37.690 38.487 -0.013 0.000 1.137 34 N HN 0.838 nan 8.380 nan 0.000 0.566 35 E N 0.233 120.429 120.200 -0.006 0.000 2.248 35 E HA 0.395 4.744 4.350 -0.002 0.000 0.267 35 E C -0.829 175.765 176.600 -0.010 0.000 0.877 35 E CA -0.435 55.960 56.400 -0.008 0.000 0.759 35 E CB 1.030 30.725 29.700 -0.008 0.000 1.182 35 E HN 0.073 nan 8.360 nan 0.000 0.418 36 T N 3.301 117.844 114.554 -0.018 0.000 2.905 36 T HA 0.324 4.673 4.350 -0.002 0.000 0.299 36 T C 0.554 175.234 174.700 -0.033 0.000 1.024 36 T CA 0.870 62.952 62.100 -0.030 0.000 1.151 36 T CB 0.779 69.625 68.868 -0.037 0.000 0.987 36 T HN 0.569 nan 8.240 nan 0.000 0.535 37 A N 2.012 124.806 122.820 -0.044 0.000 2.340 37 A HA 0.742 5.061 4.320 -0.002 0.000 0.213 37 A C 0.725 178.251 177.584 -0.097 0.000 1.299 37 A CA 0.406 52.414 52.037 -0.048 0.000 0.994 37 A CB 0.608 19.601 19.000 -0.012 0.000 1.132 37 A HN 1.090 nan 8.150 nan 0.000 0.519 38 A N -1.167 121.560 122.820 -0.156 0.000 2.594 38 A HA 0.642 4.961 4.320 -0.002 0.000 0.296 38 A C -0.905 176.442 177.584 -0.395 0.000 1.056 38 A CA -0.157 51.707 52.037 -0.288 0.000 0.693 38 A CB 0.645 19.404 19.000 -0.401 0.000 1.278 38 A HN 0.232 nan 8.150 nan 0.000 0.408 39 T N 1.816 116.122 114.554 -0.414 0.000 2.991 39 T HA 0.651 5.000 4.350 -0.002 0.000 0.303 39 T C -1.408 173.168 174.700 -0.206 0.000 1.015 39 T CA -0.098 61.815 62.100 -0.312 0.000 1.007 39 T CB 0.391 69.191 68.868 -0.114 0.000 1.034 39 T HN 0.403 nan 8.240 nan 0.000 0.446 40 F N 1.408 121.359 119.950 0.002 0.000 2.508 40 F HA 0.795 5.321 4.527 -0.001 0.000 0.325 40 F C 0.626 176.425 175.800 -0.001 0.000 1.090 40 F CA -1.289 56.707 58.000 -0.007 0.000 0.945 40 F CB 2.114 41.103 39.000 -0.018 0.000 1.156 40 F HN 0.442 nan 8.300 nan 0.000 0.463 41 S N 0.872 116.690 115.700 0.197 0.000 2.571 41 S HA 0.902 5.371 4.470 -0.002 0.000 0.284 41 S C -0.578 174.065 174.600 0.072 0.000 1.128 41 S CA -0.131 58.133 58.200 0.107 0.000 0.970 41 S CB 1.357 64.600 63.200 0.072 0.000 1.039 41 S HN 1.205 nan 8.310 nan 0.000 0.485 42 G N 2.261 111.095 108.800 0.055 0.000 2.451 42 G HA2 0.505 4.464 3.960 -0.002 0.000 0.292 42 G HA3 0.505 4.464 3.960 -0.002 0.000 0.292 42 G C -2.368 172.552 174.900 0.033 0.000 1.427 42 G CA -0.403 44.717 45.100 0.033 0.000 0.792 42 G HN 0.633 nan 8.290 nan 0.000 0.498 43 Q N -0.115 119.700 119.800 0.025 0.000 2.289 43 Q HA 0.729 5.067 4.340 -0.002 0.000 0.270 43 Q C -1.414 174.602 176.000 0.026 0.000 1.038 43 Q CA -0.649 55.170 55.803 0.027 0.000 0.812 43 Q CB 2.027 30.778 28.738 0.021 0.000 1.300 43 Q HN 1.147 nan 8.270 nan 0.000 0.427 44 S N 1.185 116.904 115.700 0.032 0.000 2.558 44 S HA 0.480 4.949 4.470 -0.002 0.000 0.277 44 S C -0.518 174.103 174.600 0.035 0.000 1.143 44 S CA 0.214 58.434 58.200 0.034 0.000 0.865 44 S CB 1.015 64.241 63.200 0.044 0.000 1.102 44 S HN 0.665 nan 8.310 nan 0.000 0.454 45 T N 0.384 114.956 114.554 0.028 0.000 3.145 45 T HA 0.404 4.753 4.350 -0.002 0.000 0.281 45 T C 0.051 174.765 174.700 0.024 0.000 1.003 45 T CA -0.407 61.708 62.100 0.024 0.000 0.901 45 T CB -0.293 68.584 68.868 0.016 0.000 1.112 45 T HN 0.446 nan 8.240 nan 0.000 0.535 46 N N 2.141 120.859 118.700 0.031 0.000 2.433 46 N HA 0.199 4.938 4.740 -0.002 0.000 0.270 46 N C 0.035 175.570 175.510 0.042 0.000 1.354 46 N CA -0.164 52.903 53.050 0.027 0.000 0.889 46 N CB 0.527 39.028 38.487 0.022 0.000 1.285 46 N HN 0.328 nan 8.380 nan 0.000 0.503 47 N N 0.611 119.348 118.700 0.062 0.000 2.741 47 N HA -0.203 4.535 4.740 -0.002 0.000 0.250 47 N C -0.366 175.263 175.510 0.199 0.000 1.115 47 N CA 0.683 53.797 53.050 0.106 0.000 0.724 47 N CB -0.954 37.539 38.487 0.010 0.000 1.090 47 N HN 0.451 nan 8.380 nan 0.000 0.558 48 A N -0.590 122.313 122.820 0.138 0.000 2.445 48 A HA 0.413 4.732 4.320 -0.002 0.000 0.242 48 A C 0.591 178.243 177.584 0.114 0.000 1.075 48 A CA -0.054 52.053 52.037 0.115 0.000 0.777 48 A CB 0.623 19.654 19.000 0.052 0.000 1.013 48 A HN 0.268 nan 8.150 nan 0.000 0.493 49 V N 4.019 123.953 119.914 0.033 0.000 2.415 49 V HA 0.043 4.162 4.120 -0.002 0.000 0.267 49 V C 1.324 177.298 176.094 -0.200 0.000 1.042 49 V CA 0.759 62.941 62.300 -0.198 0.000 1.000 49 V CB 0.180 31.863 31.823 -0.233 0.000 1.015 49 V HN 0.779 nan 8.190 nan 0.000 0.478 50 I N 2.015 122.443 120.570 -0.236 0.000 3.793 50 I HA 0.620 4.789 4.170 -0.002 0.000 0.315 50 I C 0.778 176.688 176.117 -0.346 0.000 1.275 50 I CA 0.321 61.512 61.300 -0.181 0.000 1.214 50 I CB 0.187 38.150 38.000 -0.062 0.000 1.018 50 I HN 0.624 nan 8.210 nan 0.000 0.439 51 G N 0.041 108.445 108.800 -0.659 0.000 2.404 51 G HA2 0.432 4.391 3.960 -0.002 0.000 0.298 51 G HA3 0.432 4.391 3.960 -0.002 0.000 0.298 51 G C -1.396 172.692 174.900 -1.353 0.000 1.577 51 G CA -0.197 44.142 45.100 -1.267 0.000 0.847 51 G HN 0.045 nan 8.290 nan 0.000 0.598 52 T N -0.441 113.540 114.554 -0.955 0.000 3.012 52 T HA 0.726 5.075 4.350 -0.002 0.000 0.330 52 T C -1.227 173.416 174.700 -0.096 0.000 1.321 52 T CA -0.345 61.505 62.100 -0.417 0.000 1.067 52 T CB 1.887 70.596 68.868 -0.264 0.000 1.235 52 T HN 0.956 nan 8.240 nan 0.000 0.479 53 Q N 2.344 122.200 119.800 0.093 0.000 2.578 53 Q HA 0.616 4.955 4.340 -0.002 0.000 0.284 53 Q C -2.000 173.990 176.000 -0.017 0.000 0.960 53 Q CA -0.785 55.072 55.803 0.091 0.000 0.809 53 Q CB 2.159 31.039 28.738 0.236 0.000 1.462 53 Q HN 0.552 nan 8.270 nan 0.000 0.392 54 V N 3.724 123.589 119.914 -0.083 0.000 2.394 54 V HA 0.536 4.655 4.120 -0.002 0.000 0.282 54 V C -0.200 175.720 176.094 -0.289 0.000 1.031 54 V CA -0.307 61.884 62.300 -0.181 0.000 0.881 54 V CB 1.108 32.865 31.823 -0.110 0.000 0.982 54 V HN 0.624 nan 8.190 nan 0.000 0.451 55 L N 3.537 124.402 121.223 -0.596 0.000 2.257 55 L HA 0.675 5.014 4.340 -0.002 0.000 0.257 55 L C -0.337 176.203 176.870 -0.550 0.000 1.033 55 L CA -0.815 53.652 54.840 -0.621 0.000 0.835 55 L CB 2.156 43.722 42.059 -0.821 0.000 1.398 55 L HN 0.526 nan 8.230 nan 0.000 0.429 56 N N -0.562 118.015 118.700 -0.205 0.000 2.314 56 N HA 0.135 4.874 4.740 -0.002 0.000 0.294 56 N C 0.450 176.086 175.510 0.210 0.000 1.029 56 N CA -0.115 52.944 53.050 0.014 0.000 0.845 56 N CB 2.110 40.590 38.487 -0.010 0.000 1.321 56 N HN 0.666 nan 8.380 nan 0.000 0.481 57 S N 1.833 117.698 115.700 0.275 0.000 2.469 57 S HA 0.081 4.550 4.470 -0.002 0.000 0.238 57 S C 1.182 175.801 174.600 0.031 0.000 0.998 57 S CA 0.679 58.953 58.200 0.124 0.000 0.957 57 S CB -0.699 62.420 63.200 -0.134 0.000 0.764 57 S HN 1.050 nan 8.310 nan 0.000 0.514 58 G N 1.235 110.051 108.800 0.027 0.000 2.752 58 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.234 58 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.234 58 G C 0.726 175.617 174.900 -0.015 0.000 1.367 58 G CA 0.584 45.687 45.100 0.004 0.000 0.879 58 G HN 1.230 nan 8.290 nan 0.000 0.563 59 S N -0.965 114.727 115.700 -0.013 0.000 2.399 59 S HA -0.075 4.394 4.470 -0.002 0.000 0.231 59 S C 2.531 177.117 174.600 -0.024 0.000 1.022 59 S CA 2.364 60.553 58.200 -0.017 0.000 0.983 59 S CB -0.429 62.764 63.200 -0.012 0.000 0.803 59 S HN 2.231 nan 8.310 nan 0.000 0.480 60 S N 0.599 116.283 115.700 -0.026 0.000 2.458 60 S HA 0.399 4.868 4.470 -0.002 0.000 0.223 60 S C 1.896 176.466 174.600 -0.051 0.000 1.019 60 S CA 0.752 58.933 58.200 -0.032 0.000 0.937 60 S CB -0.873 62.311 63.200 -0.026 0.000 0.788 60 S HN 1.483 nan 8.310 nan 0.000 0.511 61 G N 1.493 110.251 108.800 -0.069 0.000 2.189 61 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.267 61 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.267 61 G C 0.020 174.839 174.900 -0.135 0.000 0.975 61 G CA 0.587 45.612 45.100 -0.125 0.000 0.644 61 G HN 0.779 nan 8.290 nan 0.000 0.537 62 K N 0.574 120.925 120.400 -0.082 0.000 2.349 62 K HA 0.514 4.833 4.320 -0.002 0.000 0.288 62 K C -0.350 176.211 176.600 -0.065 0.000 1.058 62 K CA -0.357 55.890 56.287 -0.067 0.000 0.953 62 K CB 0.717 33.191 32.500 -0.042 0.000 0.997 62 K HN 0.057 nan 8.250 nan 0.000 0.477 63 V N 4.872 124.746 119.914 -0.066 0.000 2.531 63 V HA 0.276 4.395 4.120 -0.002 0.000 0.301 63 V C -0.777 175.338 176.094 0.036 0.000 1.034 63 V CA -0.806 61.476 62.300 -0.031 0.000 0.865 63 V CB 1.546 33.264 31.823 -0.174 0.000 0.995 63 V HN 0.833 nan 8.190 nan 0.000 0.424 64 Q N 3.344 123.166 119.800 0.037 0.000 2.323 64 Q HA 0.718 5.057 4.340 -0.002 0.000 0.271 64 Q C -1.958 174.076 176.000 0.056 0.000 1.048 64 Q CA -0.498 55.310 55.803 0.009 0.000 0.792 64 Q CB 2.474 31.192 28.738 -0.033 0.000 1.280 64 Q HN 0.562 nan 8.270 nan 0.000 0.441 65 V N 4.105 124.066 119.914 0.078 0.000 2.427 65 V HA 0.383 4.502 4.120 -0.002 0.000 0.286 65 V C -0.515 175.615 176.094 0.060 0.000 1.034 65 V CA -0.461 61.903 62.300 0.107 0.000 0.893 65 V CB 1.548 33.495 31.823 0.206 0.000 0.982 65 V HN 0.818 nan 8.190 nan 0.000 0.452 66 Q N 3.124 122.952 119.800 0.047 0.000 2.365 66 Q HA 0.779 5.118 4.340 -0.002 0.000 0.269 66 Q C -1.510 174.519 176.000 0.047 0.000 1.061 66 Q CA -0.730 55.094 55.803 0.035 0.000 0.816 66 Q CB 3.016 31.763 28.738 0.014 0.000 1.325 66 Q HN 0.550 nan 8.270 nan 0.000 0.446 67 V N 1.496 121.440 119.914 0.051 0.000 2.638 67 V HA 0.652 4.771 4.120 -0.002 0.000 0.306 67 V C -0.716 175.402 176.094 0.040 0.000 1.052 67 V CA -0.575 61.759 62.300 0.056 0.000 0.885 67 V CB 1.863 33.732 31.823 0.077 0.000 0.999 67 V HN 0.928 nan 8.190 nan 0.000 0.424 68 S N 3.142 118.862 115.700 0.034 0.000 2.588 68 S HA 0.880 5.349 4.470 -0.002 0.000 0.275 68 S C -1.332 173.282 174.600 0.023 0.000 1.130 68 S CA -0.812 57.402 58.200 0.023 0.000 0.855 68 S CB 2.199 65.409 63.200 0.017 0.000 1.116 68 S HN 0.473 nan 8.310 nan 0.000 0.472 69 V N 2.794 122.717 119.914 0.015 0.000 2.443 69 V HA 0.495 4.614 4.120 -0.002 0.000 0.293 69 V C -0.445 175.655 176.094 0.010 0.000 1.021 69 V CA -0.833 61.475 62.300 0.013 0.000 0.848 69 V CB 0.920 32.747 31.823 0.008 0.000 0.998 69 V HN 1.046 nan 8.190 nan 0.000 0.424 70 N N 4.035 122.742 118.700 0.011 0.000 2.735 70 N HA -0.224 4.515 4.740 -0.002 0.000 0.248 70 N C 1.182 176.696 175.510 0.007 0.000 1.083 70 N CA 1.487 54.542 53.050 0.009 0.000 0.703 70 N CB -1.090 37.401 38.487 0.006 0.000 1.005 70 N HN 1.569 nan 8.380 nan 0.000 0.550 71 G N -1.001 107.804 108.800 0.008 0.000 2.199 71 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.254 71 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.254 71 G C 0.066 174.970 174.900 0.006 0.000 0.982 71 G CA 0.530 45.634 45.100 0.007 0.000 0.632 71 G HN 0.554 nan 8.290 nan 0.000 0.529 72 R N 1.078 121.581 120.500 0.006 0.000 2.229 72 R HA 0.449 4.788 4.340 -0.002 0.000 0.328 72 R C -2.699 173.606 176.300 0.008 0.000 1.009 72 R CA -1.849 54.254 56.100 0.005 0.000 0.864 72 R CB 1.125 31.427 30.300 0.003 0.000 1.085 72 R HN 0.101 nan 8.270 nan 0.000 0.453 73 P HA 0.005 nan 4.420 nan 0.000 0.267 73 P C -0.657 176.652 177.300 0.015 0.000 1.205 73 P CA 0.360 63.469 63.100 0.014 0.000 0.765 73 P CB 0.898 32.606 31.700 0.014 0.000 0.828 74 S N 1.521 117.233 115.700 0.020 0.000 2.632 74 S HA 0.188 4.657 4.470 -0.002 0.000 0.271 74 S C -0.107 174.517 174.600 0.040 0.000 1.260 74 S CA -0.399 57.809 58.200 0.014 0.000 1.010 74 S CB 0.364 63.570 63.200 0.011 0.000 0.965 74 S HN 0.461 nan 8.310 nan 0.000 0.534 75 D N 1.045 121.473 120.400 0.047 0.000 2.308 75 D HA 0.359 4.998 4.640 -0.002 0.000 0.251 75 D C -0.759 175.680 176.300 0.231 0.000 1.127 75 D CA -0.104 53.975 54.000 0.131 0.000 0.876 75 D CB 0.324 41.230 40.800 0.177 0.000 1.176 75 D HN 0.269 nan 8.370 nan 0.000 0.446 76 L N 3.244 124.578 121.223 0.185 0.000 2.334 76 L HA 0.654 4.993 4.340 -0.002 0.000 0.272 76 L C -0.327 176.624 176.870 0.134 0.000 1.020 76 L CA -1.297 53.653 54.840 0.182 0.000 0.812 76 L CB 1.648 43.768 42.059 0.102 0.000 1.264 76 L HN 0.280 nan 8.230 nan 0.000 0.439 77 V N -0.917 119.067 119.914 0.116 0.000 2.789 77 V HA 0.951 5.070 4.120 -0.002 0.000 0.311 77 V C -0.425 175.717 176.094 0.080 0.000 1.073 77 V CA -0.391 61.917 62.300 0.012 0.000 0.921 77 V CB 1.581 33.322 31.823 -0.135 0.000 1.009 77 V HN 0.926 nan 8.190 nan 0.000 0.426 78 S N 1.745 117.491 115.700 0.076 0.000 2.615 78 S HA 1.038 5.507 4.470 -0.002 0.000 0.269 78 S C -0.583 174.125 174.600 0.180 0.000 1.161 78 S CA -0.287 58.021 58.200 0.180 0.000 0.817 78 S CB 1.523 64.848 63.200 0.209 0.000 1.131 78 S HN 2.755 nan 8.310 nan 0.000 0.467 79 A N 0.296 123.298 122.820 0.302 0.000 2.569 79 A HA 0.730 5.049 4.320 -0.002 0.000 0.292 79 A C -1.810 175.934 177.584 0.268 0.000 1.032 79 A CA -0.622 51.562 52.037 0.244 0.000 0.669 79 A CB 1.252 20.322 19.000 0.117 0.000 1.290 79 A HN 0.971 nan 8.150 nan 0.000 0.422 80 Q N 0.676 120.600 119.800 0.206 0.000 2.337 80 Q HA 0.706 5.045 4.340 -0.002 0.000 0.266 80 Q C -1.796 174.241 176.000 0.061 0.000 1.023 80 Q CA -0.632 55.237 55.803 0.109 0.000 0.829 80 Q CB 2.063 30.902 28.738 0.169 0.000 1.306 80 Q HN 0.752 nan 8.270 nan 0.000 0.449 81 V N 5.193 125.125 119.914 0.031 0.000 2.656 81 V HA 0.540 4.659 4.120 -0.002 0.000 0.307 81 V C -0.527 175.578 176.094 0.019 0.000 1.051 81 V CA -0.655 61.663 62.300 0.030 0.000 0.893 81 V CB 1.935 33.770 31.823 0.019 0.000 0.999 81 V HN 0.727 nan 8.190 nan 0.000 0.426 82 I N 5.263 125.830 120.570 -0.005 0.000 2.436 82 I HA 0.496 4.665 4.170 -0.002 0.000 0.289 82 I C -0.780 175.333 176.117 -0.006 0.000 1.010 82 I CA -0.472 60.801 61.300 -0.046 0.000 1.098 82 I CB 1.787 39.752 38.000 -0.058 0.000 1.266 82 I HN 0.313 nan 8.210 nan 0.000 0.434 83 L N 4.797 126.023 121.223 0.005 0.000 2.325 83 L HA 0.350 4.689 4.340 -0.002 0.000 0.278 83 L C 1.058 177.924 176.870 -0.007 0.000 1.023 83 L CA -0.529 54.323 54.840 0.019 0.000 0.811 83 L CB 1.653 43.755 42.059 0.072 0.000 1.249 83 L HN 0.731 nan 8.230 nan 0.000 0.431 84 T N 2.136 116.688 114.554 -0.003 0.000 3.799 84 T HA -0.269 4.080 4.350 -0.002 0.000 0.358 84 T C 0.950 175.642 174.700 -0.013 0.000 0.759 84 T CA 1.225 63.321 62.100 -0.006 0.000 1.869 84 T CB -1.256 67.609 68.868 -0.004 0.000 1.837 84 T HN 0.901 nan 8.240 nan 0.000 0.762 85 N N -0.553 118.137 118.700 -0.015 0.000 2.693 85 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 85 N C 0.298 175.794 175.510 -0.024 0.000 1.119 85 N CA 2.301 55.343 53.050 -0.014 0.000 0.717 85 N CB -0.615 37.871 38.487 -0.002 0.000 1.071 85 N HN 0.938 nan 8.380 nan 0.000 0.555 86 E N -1.355 118.814 120.200 -0.051 0.000 2.783 86 E HA 0.241 4.590 4.350 -0.002 0.000 0.205 86 E C -0.560 175.946 176.600 -0.158 0.000 0.955 86 E CA -0.111 56.248 56.400 -0.067 0.000 1.594 86 E CB -0.152 29.524 29.700 -0.039 0.000 1.686 86 E HN 0.214 nan 8.360 nan 0.000 0.902 87 L N 2.692 123.808 121.223 -0.180 0.000 2.278 87 L HA 0.510 4.849 4.340 -0.002 0.000 0.287 87 L C -1.343 175.234 176.870 -0.488 0.000 1.072 87 L CA -0.075 54.576 54.840 -0.315 0.000 0.819 87 L CB 0.674 42.628 42.059 -0.175 0.000 1.176 87 L HN 0.072 nan 8.230 nan 0.000 0.435 88 N N 4.732 122.884 118.700 -0.914 0.000 2.362 88 N HA 0.611 5.350 4.740 -0.002 0.000 0.298 88 N C -1.586 173.188 175.510 -1.227 0.000 1.048 88 N CA -0.085 52.260 53.050 -1.175 0.000 0.858 88 N CB 1.223 38.364 38.487 -2.243 0.000 1.218 88 N HN 0.316 nan 8.380 nan 0.000 0.488 89 F N 0.724 120.342 119.950 -0.553 0.000 2.536 89 F HA 0.620 5.146 4.527 -0.002 0.000 0.322 89 F C -0.198 175.416 175.800 -0.310 0.000 1.144 89 F CA -1.027 56.779 58.000 -0.324 0.000 0.924 89 F CB 1.655 40.544 39.000 -0.185 0.000 1.181 89 F HN 0.414 nan 8.300 nan 0.000 0.438 90 A N 5.653 128.373 122.820 -0.167 0.000 2.256 90 A HA 0.832 5.151 4.320 -0.002 0.000 0.317 90 A C -1.023 176.389 177.584 -0.287 0.000 1.318 90 A CA -0.504 51.192 52.037 -0.569 0.000 0.894 90 A CB 0.336 18.644 19.000 -1.153 0.000 1.165 90 A HN 0.780 nan 8.150 nan 0.000 0.525 91 L N 2.830 124.018 121.223 -0.058 0.000 2.329 91 L HA 0.745 5.084 4.340 -0.002 0.000 0.279 91 L C -0.740 176.296 176.870 0.276 0.000 1.014 91 L CA -0.950 53.966 54.840 0.128 0.000 0.814 91 L CB 1.905 44.025 42.059 0.101 0.000 1.257 91 L HN 0.376 nan 8.230 nan 0.000 0.424 92 V N 1.148 121.219 119.914 0.262 0.000 2.760 92 V HA 0.776 4.895 4.120 -0.002 0.000 0.309 92 V C 0.158 176.382 176.094 0.216 0.000 1.077 92 V CA -0.483 61.980 62.300 0.271 0.000 0.910 92 V CB 1.928 33.935 31.823 0.306 0.000 1.008 92 V HN 0.892 nan 8.190 nan 0.000 0.424 93 G N 2.050 110.972 108.800 0.203 0.000 2.498 93 G HA2 0.831 4.790 3.960 -0.002 0.000 0.312 93 G HA3 0.831 4.790 3.960 -0.002 0.000 0.312 93 G C -0.733 174.326 174.900 0.266 0.000 1.230 93 G CA -0.380 44.852 45.100 0.221 0.000 0.968 93 G HN 1.053 nan 8.290 nan 0.000 0.481 94 S N -0.651 115.195 115.700 0.243 0.000 2.541 94 S HA 0.657 5.126 4.470 -0.002 0.000 0.271 94 S C -1.468 173.102 174.600 -0.050 0.000 1.133 94 S CA -0.885 57.416 58.200 0.168 0.000 0.876 94 S CB 2.526 65.793 63.200 0.111 0.000 1.105 94 S HN 0.663 nan 8.310 nan 0.000 0.470 95 E N 0.837 120.878 120.200 -0.265 0.000 2.191 95 E HA 0.466 4.815 4.350 -0.002 0.000 0.263 95 E C -0.507 175.956 176.600 -0.229 0.000 0.881 95 E CA -0.581 55.517 56.400 -0.502 0.000 0.757 95 E CB 1.401 30.358 29.700 -1.239 0.000 1.147 95 E HN 0.720 nan 8.360 nan 0.000 0.414 96 D N 2.272 122.582 120.400 -0.151 0.000 2.379 96 D HA 0.220 4.859 4.640 -0.002 0.000 0.208 96 D C 0.814 177.070 176.300 -0.074 0.000 1.065 96 D CA 0.241 54.193 54.000 -0.079 0.000 0.848 96 D CB 0.578 41.353 40.800 -0.042 0.000 0.949 96 D HN 0.389 nan 8.370 nan 0.000 0.509 97 G N -0.272 108.466 108.800 -0.103 0.000 3.340 97 G HA2 0.380 4.339 3.960 -0.002 0.000 0.176 97 G HA3 0.380 4.339 3.960 -0.002 0.000 0.176 97 G C 0.536 175.393 174.900 -0.073 0.000 1.103 97 G CA 0.128 45.185 45.100 -0.071 0.000 0.779 97 G HN 0.154 nan 8.290 nan 0.000 0.673 98 T N -1.884 112.639 114.554 -0.052 0.000 3.003 98 T HA 0.119 4.468 4.350 -0.002 0.000 0.261 98 T C 1.177 175.862 174.700 -0.025 0.000 1.003 98 T CA 1.156 63.236 62.100 -0.033 0.000 0.917 98 T CB 0.394 69.253 68.868 -0.015 0.000 1.084 98 T HN 0.389 nan 8.240 nan 0.000 0.522 99 D N 1.761 122.140 120.400 -0.035 0.000 2.347 99 D HA -0.048 4.591 4.640 -0.002 0.000 0.213 99 D C 0.345 176.644 176.300 -0.002 0.000 0.985 99 D CA 0.021 54.012 54.000 -0.015 0.000 0.879 99 D CB -0.793 39.999 40.800 -0.014 0.000 0.919 99 D HN 0.277 nan 8.370 nan 0.000 0.526 100 N N 1.536 120.212 118.700 -0.041 0.000 2.727 100 N HA -0.162 4.577 4.740 -0.002 0.000 0.249 100 N C -0.139 175.446 175.510 0.125 0.000 1.048 100 N CA 1.203 54.262 53.050 0.016 0.000 0.714 100 N CB -1.346 37.247 38.487 0.176 0.000 0.959 100 N HN 0.610 nan 8.380 nan 0.000 0.544 101 D N -1.509 118.906 120.400 0.024 0.000 2.348 101 D HA -0.078 4.561 4.640 -0.002 0.000 0.211 101 D C 0.627 177.023 176.300 0.161 0.000 0.998 101 D CA -0.032 54.020 54.000 0.088 0.000 0.873 101 D CB -0.376 40.445 40.800 0.035 0.000 0.925 101 D HN 0.471 nan 8.370 nan 0.000 0.524 102 Y N 0.730 121.044 120.300 0.024 0.000 3.617 102 Y HA -0.300 4.248 4.550 -0.002 0.000 0.215 102 Y C 0.731 176.655 175.900 0.041 0.000 1.178 102 Y CA 0.904 59.024 58.100 0.033 0.000 1.517 102 Y CB -2.257 36.221 38.460 0.031 0.000 1.457 102 Y HN 0.366 nan 8.280 nan 0.000 0.615 103 N N -2.150 116.602 118.700 0.087 0.000 2.170 103 N HA 0.034 4.773 4.740 -0.002 0.000 0.222 103 N C 0.726 176.277 175.510 0.068 0.000 1.218 103 N CA 0.584 53.685 53.050 0.085 0.000 0.889 103 N CB 0.096 38.618 38.487 0.059 0.000 1.083 103 N HN 0.218 nan 8.380 nan 0.000 0.520 104 D N 1.290 121.709 120.400 0.032 0.000 2.158 104 D HA -0.086 4.553 4.640 -0.002 0.000 0.197 104 D C 0.155 176.495 176.300 0.067 0.000 0.995 104 D CA 1.504 55.520 54.000 0.028 0.000 0.846 104 D CB 0.098 40.890 40.800 -0.013 0.000 0.941 104 D HN 0.521 nan 8.370 nan 0.000 0.456 105 A N 0.368 123.244 122.820 0.092 0.000 2.414 105 A HA 0.509 4.828 4.320 -0.002 0.000 0.286 105 A C -0.917 176.769 177.584 0.170 0.000 1.073 105 A CA -0.575 51.539 52.037 0.130 0.000 0.727 105 A CB 1.845 20.913 19.000 0.114 0.000 1.215 105 A HN -0.080 nan 8.150 nan 0.000 0.430 106 V N 3.109 123.160 119.914 0.228 0.000 2.417 106 V HA 0.543 4.662 4.120 -0.002 0.000 0.291 106 V C -0.366 175.929 176.094 0.335 0.000 1.024 106 V CA -0.483 61.979 62.300 0.271 0.000 0.861 106 V CB 1.578 33.559 31.823 0.263 0.000 0.985 106 V HN 0.671 nan 8.190 nan 0.000 0.436 107 V N 5.552 125.636 119.914 0.284 0.000 2.540 107 V HA 0.569 4.688 4.120 -0.002 0.000 0.302 107 V C -0.380 175.878 176.094 0.273 0.000 1.035 107 V CA -0.637 61.827 62.300 0.272 0.000 0.873 107 V CB 2.066 34.042 31.823 0.255 0.000 0.992 107 V HN 0.575 nan 8.190 nan 0.000 0.428 108 V N 6.122 126.202 119.914 0.277 0.000 2.444 108 V HA 0.536 4.655 4.120 -0.002 0.000 0.294 108 V C -0.341 175.895 176.094 0.237 0.000 1.022 108 V CA -0.375 62.083 62.300 0.264 0.000 0.850 108 V CB 1.856 33.882 31.823 0.339 0.000 0.992 108 V HN 0.697 nan 8.190 nan 0.000 0.426 109 I N 6.324 127.009 120.570 0.192 0.000 2.404 109 I HA 0.520 4.688 4.170 -0.002 0.000 0.293 109 I C -0.507 175.728 176.117 0.196 0.000 0.992 109 I CA -0.368 61.075 61.300 0.238 0.000 1.149 109 I CB 1.764 39.859 38.000 0.158 0.000 1.315 109 I HN 0.774 nan 8.210 nan 0.000 0.446 110 N N 6.528 125.367 118.700 0.231 0.000 2.242 110 N HA 0.549 5.288 4.740 -0.002 0.000 0.292 110 N C -1.722 173.921 175.510 0.220 0.000 1.125 110 N CA -0.674 52.369 53.050 -0.012 0.000 0.783 110 N CB 2.502 40.883 38.487 -0.177 0.000 1.558 110 N HN 0.728 nan 8.380 nan 0.000 0.472 111 W N -0.217 120.977 121.300 -0.177 0.000 3.153 111 W HA 0.632 5.291 4.660 -0.001 0.000 0.316 111 W C -3.178 173.257 176.519 -0.140 0.000 1.255 111 W CA -1.420 55.874 57.345 -0.084 0.000 1.192 111 W CB 0.440 29.901 29.460 0.002 0.000 1.400 111 W HN 0.332 nan 8.180 nan 0.000 0.568 112 P HA 0.364 nan 4.420 nan 0.000 0.276 112 P C -0.733 176.630 177.300 0.105 0.000 1.261 112 P CA -0.025 63.201 63.100 0.209 0.000 0.800 112 P CB 1.910 33.697 31.700 0.145 0.000 1.066 113 L N -0.757 120.531 121.223 0.107 0.000 2.299 113 L HA 0.736 5.075 4.340 -0.002 0.000 0.268 113 L C 0.973 177.867 176.870 0.040 0.000 1.012 113 L CA -0.532 54.344 54.840 0.061 0.000 0.816 113 L CB 0.985 43.080 42.059 0.059 0.000 1.355 113 L HN 0.769 nan 8.230 nan 0.000 0.457 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.002 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