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 1oxc_1_C 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 -0.020 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 T N 2.517 117.049 114.554 -0.036 0.000 2.940 2 T HA 0.443 4.794 4.350 0.001 0.000 0.309 2 T C -0.169 174.486 174.700 -0.074 0.000 1.056 2 T CA 0.351 62.420 62.100 -0.052 0.000 1.137 2 T CB 0.165 68.996 68.868 -0.062 0.000 0.976 2 T HN 0.518 nan 8.240 nan 0.000 0.547 3 Q N 0.367 120.118 119.800 -0.083 0.000 2.456 3 Q HA 0.533 4.874 4.340 0.001 0.000 0.283 3 Q C 0.878 176.779 176.000 -0.165 0.000 1.084 3 Q CA -0.414 55.324 55.803 -0.107 0.000 0.801 3 Q CB 2.050 30.766 28.738 -0.037 0.000 1.434 3 Q HN 0.971 nan 8.270 nan 0.000 0.419 4 G N -0.047 108.586 108.800 -0.279 0.000 2.159 4 G HA2 -0.229 3.732 3.960 0.001 0.000 0.256 4 G HA3 -0.229 3.732 3.960 0.001 0.000 0.256 4 G C -0.200 174.342 174.900 -0.596 0.000 0.977 4 G CA 0.289 45.200 45.100 -0.316 0.000 0.652 4 G HN 0.327 nan 8.290 nan 0.000 0.531 5 V N 0.673 120.123 119.914 -0.774 0.000 2.459 5 V HA 0.830 4.951 4.120 0.001 0.000 0.295 5 V C -0.356 175.242 176.094 -0.827 0.000 1.029 5 V CA -0.643 61.306 62.300 -0.586 0.000 0.874 5 V CB 1.290 32.946 31.823 -0.279 0.000 0.985 5 V HN 0.242 nan 8.190 nan 0.000 0.438 6 F N 1.028 120.959 119.950 -0.031 0.000 2.578 6 F HA 0.544 5.072 4.527 0.001 0.000 0.311 6 F C 0.354 176.092 175.800 -0.104 0.000 1.094 6 F CA -0.717 57.263 58.000 -0.034 0.000 0.923 6 F CB 2.218 41.209 39.000 -0.015 0.000 1.230 6 F HN 0.243 nan 8.300 nan 0.000 0.450 7 T N 4.467 119.088 114.554 0.112 0.000 2.753 7 T HA 0.591 4.942 4.350 0.001 0.000 0.297 7 T C -0.344 174.301 174.700 -0.092 0.000 0.981 7 T CA -0.332 61.761 62.100 -0.012 0.000 0.956 7 T CB 0.246 69.121 68.868 0.010 0.000 0.936 7 T HN 0.158 nan 8.240 nan 0.000 0.463 8 L N 5.032 126.070 121.223 -0.309 0.000 2.400 8 L HA 0.563 4.904 4.340 0.001 0.000 0.264 8 L C -2.071 174.596 176.870 -0.338 0.000 1.061 8 L CA -2.417 52.060 54.840 -0.604 0.000 0.799 8 L CB 0.118 41.526 42.059 -1.085 0.000 1.240 8 L HN 0.342 nan 8.230 nan 0.000 0.461 9 P HA 0.185 nan 4.420 nan 0.000 0.269 9 P C -1.043 176.172 177.300 -0.141 0.000 1.215 9 P CA -0.356 62.665 63.100 -0.130 0.000 0.780 9 P CB 0.511 32.179 31.700 -0.054 0.000 0.898 10 A N 2.772 125.547 122.820 -0.075 0.000 2.466 10 A HA 0.076 4.397 4.320 0.001 0.000 0.238 10 A C 0.568 178.127 177.584 -0.042 0.000 1.074 10 A CA -0.164 51.839 52.037 -0.057 0.000 0.774 10 A CB -0.728 18.253 19.000 -0.032 0.000 1.015 10 A HN 0.748 nan 8.150 nan 0.000 0.498 11 N N 0.204 118.888 118.700 -0.028 0.000 2.686 11 N HA -0.137 4.603 4.740 0.001 0.000 0.261 11 N C -0.586 174.922 175.510 -0.004 0.000 1.001 11 N CA 1.652 54.697 53.050 -0.008 0.000 0.764 11 N CB -1.191 37.293 38.487 -0.005 0.000 0.898 11 N HN 0.677 nan 8.380 nan 0.000 0.544 12 T N 0.328 114.878 114.554 -0.007 0.000 2.848 12 T HA 0.306 4.657 4.350 0.001 0.000 0.285 12 T C 0.582 175.332 174.700 0.084 0.000 0.995 12 T CA -0.721 61.383 62.100 0.007 0.000 0.970 12 T CB 2.374 71.198 68.868 -0.073 0.000 0.976 12 T HN 0.225 nan 8.240 nan 0.000 0.441 13 R N 2.831 123.379 120.500 0.079 0.000 2.438 13 R HA 0.514 4.855 4.340 0.001 0.000 0.287 13 R C -0.925 175.482 176.300 0.177 0.000 1.077 13 R CA -0.218 55.921 56.100 0.065 0.000 1.034 13 R CB 0.218 30.527 30.300 0.014 0.000 0.993 13 R HN 0.623 nan 8.270 nan 0.000 0.459 14 F N 0.350 120.306 119.950 0.009 0.000 2.626 14 F HA 0.696 5.224 4.527 0.001 0.000 0.311 14 F C -0.492 175.352 175.800 0.073 0.000 1.088 14 F CA -1.226 56.816 58.000 0.069 0.000 0.949 14 F CB 1.032 40.049 39.000 0.029 0.000 1.322 14 F HN 0.509 nan 8.300 nan 0.000 0.461 15 G N 0.534 109.469 108.800 0.224 0.000 2.389 15 G HA2 0.580 4.541 3.960 0.001 0.000 0.328 15 G HA3 0.580 4.541 3.960 0.001 0.000 0.328 15 G C -1.932 173.115 174.900 0.245 0.000 1.133 15 G CA -1.062 44.098 45.100 0.099 0.000 0.891 15 G HN 1.058 nan 8.290 nan 0.000 0.485 16 V N 1.289 121.305 119.914 0.171 0.000 2.623 16 V HA 0.816 4.937 4.120 0.001 0.000 0.304 16 V C -0.653 175.538 176.094 0.163 0.000 1.054 16 V CA -0.341 62.127 62.300 0.279 0.000 0.882 16 V CB 2.146 34.209 31.823 0.400 0.000 1.002 16 V HN 0.846 nan 8.190 nan 0.000 0.424 17 T N 5.868 120.476 114.554 0.089 0.000 2.916 17 T HA 0.832 5.183 4.350 0.001 0.000 0.298 17 T C -0.605 173.964 174.700 -0.218 0.000 1.031 17 T CA -0.062 61.922 62.100 -0.194 0.000 0.993 17 T CB 1.642 70.381 68.868 -0.215 0.000 1.045 17 T HN 1.182 nan 8.240 nan 0.000 0.454 18 A N 2.679 125.225 122.820 -0.457 0.000 2.355 18 A HA 0.919 5.240 4.320 0.001 0.000 0.317 18 A C -1.394 175.913 177.584 -0.460 0.000 1.094 18 A CA -0.662 51.238 52.037 -0.228 0.000 0.764 18 A CB 0.740 19.780 19.000 0.067 0.000 1.230 18 A HN 0.667 nan 8.150 nan 0.000 0.448 19 F N 0.657 120.621 119.950 0.023 0.000 2.561 19 F HA 0.751 5.278 4.527 0.001 0.000 0.321 19 F C 0.571 176.389 175.800 0.030 0.000 1.065 19 F CA -0.525 57.482 58.000 0.012 0.000 0.934 19 F CB 2.387 41.397 39.000 0.016 0.000 1.215 19 F HN 0.715 nan 8.300 nan 0.000 0.471 20 A N 1.655 124.596 122.820 0.202 0.000 2.365 20 A HA 0.746 5.067 4.320 0.001 0.000 0.318 20 A C -0.860 176.785 177.584 0.103 0.000 1.091 20 A CA -0.664 51.449 52.037 0.127 0.000 0.763 20 A CB 0.911 19.960 19.000 0.081 0.000 1.248 20 A HN 0.793 nan 8.150 nan 0.000 0.442 21 N N 1.079 119.824 118.700 0.075 0.000 2.716 21 N HA 0.338 5.079 4.740 0.001 0.000 0.245 21 N C -1.328 174.200 175.510 0.030 0.000 1.495 21 N CA 0.035 53.114 53.050 0.048 0.000 0.759 21 N CB 1.420 39.932 38.487 0.041 0.000 1.261 21 N HN 0.635 nan 8.380 nan 0.000 0.515 22 S N -0.638 115.078 115.700 0.027 0.000 2.578 22 S HA 0.201 4.672 4.470 0.001 0.000 0.272 22 S C 0.767 175.376 174.600 0.014 0.000 1.145 22 S CA -0.293 57.915 58.200 0.014 0.000 0.835 22 S CB 0.802 64.008 63.200 0.011 0.000 1.104 22 S HN 0.249 nan 8.310 nan 0.000 0.458 23 S N 1.592 117.297 115.700 0.008 0.000 2.453 23 S HA 0.233 4.704 4.470 0.001 0.000 0.231 23 S C 1.038 175.644 174.600 0.010 0.000 1.005 23 S CA 0.524 58.729 58.200 0.008 0.000 0.949 23 S CB -0.703 62.500 63.200 0.004 0.000 0.774 23 S HN 1.163 nan 8.310 nan 0.000 0.510 24 G N 0.909 109.714 108.800 0.009 0.000 2.420 24 G HA2 0.467 4.428 3.960 0.001 0.000 0.284 24 G HA3 0.467 4.428 3.960 0.001 0.000 0.284 24 G C -0.608 174.303 174.900 0.019 0.000 1.177 24 G CA -0.528 44.579 45.100 0.011 0.000 0.841 24 G HN 0.214 nan 8.290 nan 0.000 0.527 25 T N 2.814 117.380 114.554 0.020 0.000 2.834 25 T HA 0.183 4.534 4.350 0.001 0.000 0.298 25 T C 0.165 174.885 174.700 0.033 0.000 0.966 25 T CA 0.014 62.130 62.100 0.027 0.000 1.141 25 T CB 0.777 69.659 68.868 0.024 0.000 0.905 25 T HN 0.380 nan 8.240 nan 0.000 0.535 26 Q N 2.546 122.373 119.800 0.045 0.000 2.256 26 Q HA 0.349 4.690 4.340 0.001 0.000 0.254 26 Q C -0.277 175.764 176.000 0.067 0.000 0.916 26 Q CA -0.188 55.650 55.803 0.057 0.000 0.932 26 Q CB 1.491 30.273 28.738 0.073 0.000 1.207 26 Q HN 0.516 nan 8.270 nan 0.000 0.426 27 T N 2.011 116.601 114.554 0.060 0.000 2.809 27 T HA 0.389 4.740 4.350 0.001 0.000 0.296 27 T C -0.267 174.470 174.700 0.061 0.000 1.015 27 T CA -0.407 61.727 62.100 0.057 0.000 0.954 27 T CB 0.862 69.750 68.868 0.033 0.000 0.950 27 T HN 0.208 nan 8.240 nan 0.000 0.450 28 V N 4.248 124.212 119.914 0.083 0.000 2.370 28 V HA 0.359 4.479 4.120 0.001 0.000 0.279 28 V C 0.266 176.342 176.094 -0.030 0.000 1.029 28 V CA -0.887 61.461 62.300 0.079 0.000 0.870 28 V CB 1.271 33.212 31.823 0.197 0.000 0.984 28 V HN 0.841 nan 8.190 nan 0.000 0.451 29 N N 3.242 121.926 118.700 -0.026 0.000 2.400 29 N HA 0.605 5.346 4.740 0.001 0.000 0.288 29 N C -0.546 174.934 175.510 -0.050 0.000 1.024 29 N CA -0.515 52.492 53.050 -0.072 0.000 0.894 29 N CB 2.373 40.838 38.487 -0.037 0.000 1.173 29 N HN 0.461 nan 8.380 nan 0.000 0.487 30 V N 2.850 122.707 119.914 -0.095 0.000 2.357 30 V HA 0.427 4.548 4.120 0.001 0.000 0.284 30 V C -0.038 176.060 176.094 0.006 0.000 1.018 30 V CA -0.624 61.670 62.300 -0.010 0.000 0.841 30 V CB 0.720 32.540 31.823 -0.004 0.000 0.991 30 V HN 0.591 nan 8.190 nan 0.000 0.437 31 L N 5.353 126.595 121.223 0.031 0.000 2.309 31 L HA 0.669 5.009 4.340 0.001 0.000 0.282 31 L C -0.572 176.324 176.870 0.043 0.000 1.036 31 L CA -0.737 54.116 54.840 0.022 0.000 0.806 31 L CB 1.921 43.984 42.059 0.006 0.000 1.220 31 L HN 0.338 nan 8.230 nan 0.000 0.429 32 V N 2.878 122.815 119.914 0.039 0.000 2.407 32 V HA 0.266 4.387 4.120 0.001 0.000 0.291 32 V C 0.233 176.336 176.094 0.015 0.000 1.018 32 V CA -0.567 61.761 62.300 0.046 0.000 0.842 32 V CB 1.244 33.120 31.823 0.089 0.000 0.996 32 V HN 0.920 nan 8.190 nan 0.000 0.426 33 N N 4.938 123.637 118.700 -0.001 0.000 2.740 33 N HA -0.219 4.522 4.740 0.001 0.000 0.248 33 N C 0.565 176.070 175.510 -0.008 0.000 1.062 33 N CA 1.081 54.126 53.050 -0.009 0.000 0.704 33 N CB -1.049 37.433 38.487 -0.007 0.000 0.968 33 N HN 0.896 nan 8.380 nan 0.000 0.547 34 N N -3.914 114.780 118.700 -0.009 0.000 2.741 34 N HA -0.210 4.530 4.740 0.001 0.000 0.251 34 N C -0.262 175.243 175.510 -0.008 0.000 1.112 34 N CA 1.634 54.678 53.050 -0.010 0.000 0.750 34 N CB -1.638 36.842 38.487 -0.013 0.000 1.119 34 N HN 0.964 nan 8.380 nan 0.000 0.561 35 E N -0.389 119.808 120.200 -0.005 0.000 2.272 35 E HA 0.535 4.885 4.350 0.001 0.000 0.269 35 E C -0.274 176.321 176.600 -0.008 0.000 0.877 35 E CA -0.506 55.890 56.400 -0.007 0.000 0.755 35 E CB 0.945 30.642 29.700 -0.006 0.000 1.192 35 E HN 0.113 nan 8.360 nan 0.000 0.422 36 T N 1.611 116.155 114.554 -0.017 0.000 2.831 36 T HA 0.403 4.754 4.350 0.001 0.000 0.291 36 T C 1.144 175.824 174.700 -0.034 0.000 0.981 36 T CA 0.757 62.840 62.100 -0.029 0.000 1.174 36 T CB 0.717 69.562 68.868 -0.038 0.000 0.929 36 T HN 0.887 nan 8.240 nan 0.000 0.532 37 A N 2.740 125.536 122.820 -0.040 0.000 2.192 37 A HA 0.744 5.065 4.320 0.001 0.000 0.208 37 A C 0.912 178.440 177.584 -0.093 0.000 1.220 37 A CA 0.424 52.435 52.037 -0.044 0.000 0.900 37 A CB 0.481 19.478 19.000 -0.004 0.000 0.937 37 A HN 0.999 nan 8.150 nan 0.000 0.487 38 A N -1.546 121.179 122.820 -0.158 0.000 2.605 38 A HA 0.640 4.961 4.320 0.001 0.000 0.294 38 A C -0.854 176.476 177.584 -0.423 0.000 1.062 38 A CA -0.209 51.652 52.037 -0.293 0.000 0.682 38 A CB 0.678 19.447 19.000 -0.384 0.000 1.278 38 A HN 0.142 nan 8.150 nan 0.000 0.410 39 T N 1.477 115.755 114.554 -0.460 0.000 2.921 39 T HA 0.666 5.017 4.350 0.001 0.000 0.297 39 T C -1.530 172.976 174.700 -0.323 0.000 1.013 39 T CA -0.053 61.824 62.100 -0.371 0.000 0.990 39 T CB 0.488 69.272 68.868 -0.140 0.000 1.023 39 T HN 0.390 nan 8.240 nan 0.000 0.447 40 F N 1.683 121.638 119.950 0.008 0.000 2.467 40 F HA 0.706 5.233 4.527 0.001 0.000 0.336 40 F C 0.554 176.356 175.800 0.004 0.000 1.123 40 F CA -1.178 56.821 58.000 -0.002 0.000 0.964 40 F CB 2.008 41.001 39.000 -0.011 0.000 1.136 40 F HN 0.428 nan 8.300 nan 0.000 0.447 41 S N 1.951 117.764 115.700 0.188 0.000 2.561 41 S HA 0.924 5.395 4.470 0.001 0.000 0.303 41 S C -0.457 174.190 174.600 0.079 0.000 1.110 41 S CA -0.102 58.161 58.200 0.105 0.000 1.034 41 S CB 1.136 64.376 63.200 0.068 0.000 1.010 41 S HN 1.168 nan 8.310 nan 0.000 0.482 42 G N 2.449 111.287 108.800 0.063 0.000 2.466 42 G HA2 0.470 4.430 3.960 0.001 0.000 0.291 42 G HA3 0.470 4.430 3.960 0.001 0.000 0.291 42 G C -2.328 172.595 174.900 0.038 0.000 1.460 42 G CA -0.449 44.675 45.100 0.041 0.000 0.791 42 G HN 0.652 nan 8.290 nan 0.000 0.505 43 Q N -0.124 119.693 119.800 0.029 0.000 2.347 43 Q HA 0.747 5.087 4.340 0.001 0.000 0.271 43 Q C -1.358 174.659 176.000 0.028 0.000 1.064 43 Q CA -0.684 55.137 55.803 0.029 0.000 0.800 43 Q CB 2.088 30.840 28.738 0.023 0.000 1.304 43 Q HN 1.081 nan 8.270 nan 0.000 0.438 44 S N 0.998 116.718 115.700 0.034 0.000 2.558 44 S HA 0.429 4.899 4.470 0.001 0.000 0.277 44 S C -0.504 174.118 174.600 0.036 0.000 1.143 44 S CA 0.173 58.394 58.200 0.035 0.000 0.865 44 S CB 1.015 64.242 63.200 0.044 0.000 1.102 44 S HN 0.671 nan 8.310 nan 0.000 0.454 45 T N 0.410 114.981 114.554 0.030 0.000 3.182 45 T HA 0.350 4.701 4.350 0.001 0.000 0.277 45 T C 0.216 174.931 174.700 0.026 0.000 1.013 45 T CA -0.204 61.912 62.100 0.025 0.000 0.900 45 T CB -0.393 68.485 68.868 0.017 0.000 1.098 45 T HN 0.395 nan 8.240 nan 0.000 0.543 46 N N 1.630 120.350 118.700 0.034 0.000 2.517 46 N HA 0.209 4.950 4.740 0.001 0.000 0.285 46 N C 0.109 175.650 175.510 0.052 0.000 1.528 46 N CA -0.245 52.825 53.050 0.033 0.000 0.892 46 N CB -0.360 38.143 38.487 0.026 0.000 1.356 46 N HN 0.219 nan 8.380 nan 0.000 0.495 47 N N -0.541 118.203 118.700 0.073 0.000 2.714 47 N HA -0.215 4.526 4.740 0.001 0.000 0.250 47 N C -0.687 174.957 175.510 0.223 0.000 1.117 47 N CA 0.814 53.942 53.050 0.131 0.000 0.719 47 N CB -1.182 37.331 38.487 0.044 0.000 1.081 47 N HN 0.478 nan 8.380 nan 0.000 0.557 48 A N -0.575 122.328 122.820 0.139 0.000 2.462 48 A HA 0.404 4.725 4.320 0.001 0.000 0.243 48 A C 0.603 178.226 177.584 0.065 0.000 1.076 48 A CA -0.084 52.012 52.037 0.098 0.000 0.773 48 A CB 0.628 19.653 19.000 0.042 0.000 1.010 48 A HN 0.241 nan 8.150 nan 0.000 0.493 49 V N 4.120 124.011 119.914 -0.039 0.000 2.439 49 V HA 0.024 4.145 4.120 0.001 0.000 0.271 49 V C 1.339 177.294 176.094 -0.232 0.000 1.040 49 V CA 0.822 62.951 62.300 -0.285 0.000 1.002 49 V CB 0.180 31.804 31.823 -0.332 0.000 1.000 49 V HN 0.776 nan 8.190 nan 0.000 0.477 50 I N 2.142 122.562 120.570 -0.250 0.000 3.793 50 I HA 0.602 4.773 4.170 0.001 0.000 0.315 50 I C 0.791 176.718 176.117 -0.316 0.000 1.275 50 I CA 0.317 61.515 61.300 -0.171 0.000 1.214 50 I CB 0.169 38.142 38.000 -0.045 0.000 1.018 50 I HN 0.614 nan 8.210 nan 0.000 0.439 51 G N 0.128 108.538 108.800 -0.650 0.000 2.498 51 G HA2 0.429 4.390 3.960 0.001 0.000 0.301 51 G HA3 0.429 4.390 3.960 0.001 0.000 0.301 51 G C -1.373 172.759 174.900 -1.281 0.000 1.577 51 G CA -0.263 44.108 45.100 -1.215 0.000 0.868 51 G HN 0.015 nan 8.290 nan 0.000 0.599 52 T N -0.062 114.002 114.554 -0.818 0.000 3.105 52 T HA 0.718 5.069 4.350 0.001 0.000 0.321 52 T C -0.998 173.609 174.700 -0.155 0.000 1.135 52 T CA -0.346 61.498 62.100 -0.426 0.000 1.053 52 T CB 1.725 70.421 68.868 -0.287 0.000 1.133 52 T HN 0.944 nan 8.240 nan 0.000 0.463 53 Q N 2.652 122.454 119.800 0.003 0.000 2.633 53 Q HA 0.659 4.999 4.340 0.001 0.000 0.289 53 Q C -1.987 173.993 176.000 -0.033 0.000 0.940 53 Q CA -0.812 55.017 55.803 0.042 0.000 0.785 53 Q CB 2.136 30.983 28.738 0.183 0.000 1.467 53 Q HN 0.535 nan 8.270 nan 0.000 0.401 54 V N 3.055 122.916 119.914 -0.088 0.000 2.398 54 V HA 0.540 4.661 4.120 0.001 0.000 0.286 54 V C -0.304 175.619 176.094 -0.286 0.000 1.026 54 V CA -0.390 61.799 62.300 -0.184 0.000 0.868 54 V CB 1.186 32.941 31.823 -0.113 0.000 0.982 54 V HN 0.614 nan 8.190 nan 0.000 0.443 55 L N 3.564 124.428 121.223 -0.597 0.000 2.283 55 L HA 0.658 4.999 4.340 0.001 0.000 0.259 55 L C -0.278 176.267 176.870 -0.541 0.000 1.027 55 L CA -0.761 53.715 54.840 -0.607 0.000 0.828 55 L CB 2.209 43.804 42.059 -0.773 0.000 1.380 55 L HN 0.531 nan 8.230 nan 0.000 0.425 56 N N -0.444 118.145 118.700 -0.185 0.000 2.372 56 N HA 0.134 4.874 4.740 0.001 0.000 0.291 56 N C 0.505 176.142 175.510 0.212 0.000 1.024 56 N CA -0.114 52.947 53.050 0.019 0.000 0.873 56 N CB 2.096 40.582 38.487 -0.003 0.000 1.206 56 N HN 0.679 nan 8.380 nan 0.000 0.486 57 S N 1.771 117.636 115.700 0.276 0.000 2.507 57 S HA 0.110 4.581 4.470 0.001 0.000 0.235 57 S C 1.153 175.778 174.600 0.041 0.000 0.988 57 S CA 0.582 58.870 58.200 0.146 0.000 0.944 57 S CB -0.640 62.505 63.200 -0.091 0.000 0.762 57 S HN 1.026 nan 8.310 nan 0.000 0.526 58 G N 0.701 109.522 108.800 0.035 0.000 2.750 58 G HA2 -0.245 3.716 3.960 0.001 0.000 0.228 58 G HA3 -0.245 3.716 3.960 0.001 0.000 0.228 58 G C 0.609 175.503 174.900 -0.010 0.000 1.367 58 G CA -0.142 44.964 45.100 0.010 0.000 0.871 58 G HN 0.456 nan 8.290 nan 0.000 0.560 59 S N -0.078 115.615 115.700 -0.011 0.000 2.368 59 S HA -0.127 4.344 4.470 0.001 0.000 0.225 59 S C 2.818 177.403 174.600 -0.024 0.000 1.030 59 S CA 2.520 60.711 58.200 -0.016 0.000 0.999 59 S CB -0.428 62.765 63.200 -0.011 0.000 0.844 59 S HN 1.803 nan 8.310 nan 0.000 0.459 60 S N 0.608 116.293 115.700 -0.026 0.000 2.436 60 S HA 0.202 4.673 4.470 0.001 0.000 0.228 60 S C 1.794 176.362 174.600 -0.053 0.000 1.014 60 S CA 1.021 59.202 58.200 -0.033 0.000 0.950 60 S CB -0.643 62.541 63.200 -0.028 0.000 0.784 60 S HN 0.836 nan 8.310 nan 0.000 0.504 61 G N 1.374 110.132 108.800 -0.070 0.000 2.189 61 G HA2 -0.343 3.618 3.960 0.001 0.000 0.267 61 G HA3 -0.343 3.618 3.960 0.001 0.000 0.267 61 G C 0.009 174.822 174.900 -0.146 0.000 0.975 61 G CA 0.540 45.562 45.100 -0.129 0.000 0.644 61 G HN 0.792 nan 8.290 nan 0.000 0.537 62 K N 0.590 120.936 120.400 -0.089 0.000 2.349 62 K HA 0.509 4.830 4.320 0.001 0.000 0.289 62 K C -0.283 176.272 176.600 -0.075 0.000 1.064 62 K CA -0.374 55.868 56.287 -0.075 0.000 0.947 62 K CB 0.670 33.141 32.500 -0.048 0.000 1.007 62 K HN 0.053 nan 8.250 nan 0.000 0.478 63 V N 4.823 124.688 119.914 -0.081 0.000 2.540 63 V HA 0.294 4.415 4.120 0.001 0.000 0.302 63 V C -0.735 175.375 176.094 0.025 0.000 1.035 63 V CA -0.798 61.472 62.300 -0.049 0.000 0.873 63 V CB 1.560 33.256 31.823 -0.211 0.000 0.992 63 V HN 0.838 nan 8.190 nan 0.000 0.428 64 Q N 3.173 122.994 119.800 0.035 0.000 2.323 64 Q HA 0.724 5.065 4.340 0.001 0.000 0.271 64 Q C -2.031 174.008 176.000 0.065 0.000 1.048 64 Q CA -0.503 55.309 55.803 0.013 0.000 0.792 64 Q CB 2.527 31.247 28.738 -0.029 0.000 1.280 64 Q HN 0.559 nan 8.270 nan 0.000 0.441 65 V N 3.957 123.923 119.914 0.087 0.000 2.398 65 V HA 0.418 4.539 4.120 0.001 0.000 0.286 65 V C -0.516 175.621 176.094 0.072 0.000 1.026 65 V CA -0.492 61.880 62.300 0.120 0.000 0.868 65 V CB 1.585 33.540 31.823 0.220 0.000 0.982 65 V HN 0.810 nan 8.190 nan 0.000 0.443 66 Q N 2.971 122.806 119.800 0.058 0.000 2.375 66 Q HA 0.781 5.122 4.340 0.001 0.000 0.271 66 Q C -1.580 174.453 176.000 0.056 0.000 1.074 66 Q CA -0.739 55.091 55.803 0.044 0.000 0.808 66 Q CB 3.107 31.858 28.738 0.021 0.000 1.327 66 Q HN 0.551 nan 8.270 nan 0.000 0.441 67 V N 1.336 121.285 119.914 0.058 0.000 2.709 67 V HA 0.645 4.765 4.120 0.001 0.000 0.308 67 V C -0.685 175.435 176.094 0.044 0.000 1.062 67 V CA -0.595 61.743 62.300 0.062 0.000 0.901 67 V CB 1.927 33.800 31.823 0.083 0.000 1.003 67 V HN 0.928 nan 8.190 nan 0.000 0.425 68 S N 2.888 118.610 115.700 0.037 0.000 2.588 68 S HA 0.895 5.366 4.470 0.001 0.000 0.275 68 S C -1.336 173.279 174.600 0.025 0.000 1.130 68 S CA -0.799 57.416 58.200 0.026 0.000 0.855 68 S CB 2.207 65.419 63.200 0.019 0.000 1.116 68 S HN 0.513 nan 8.310 nan 0.000 0.472 69 V N 1.830 121.754 119.914 0.017 0.000 2.482 69 V HA 0.697 4.818 4.120 0.001 0.000 0.295 69 V C 0.765 176.865 176.094 0.010 0.000 1.026 69 V CA 0.159 62.468 62.300 0.015 0.000 0.856 69 V CB 0.206 32.035 31.823 0.010 0.000 1.001 69 V HN 1.704 nan 8.190 nan 0.000 0.424 70 N N 2.561 121.268 118.700 0.011 0.000 2.747 70 N HA -0.029 4.712 4.740 0.001 0.000 0.249 70 N C 1.796 177.311 175.510 0.007 0.000 1.107 70 N CA 1.681 54.736 53.050 0.008 0.000 0.707 70 N CB -1.514 36.977 38.487 0.006 0.000 1.054 70 N HN 2.593 nan 8.380 nan 0.000 0.555 71 G N -3.457 105.348 108.800 0.009 0.000 2.234 71 G HA2 -0.042 3.919 3.960 0.001 0.000 0.260 71 G HA3 -0.042 3.919 3.960 0.001 0.000 0.260 71 G C 0.363 175.268 174.900 0.007 0.000 0.987 71 G CA 1.081 46.186 45.100 0.007 0.000 0.625 71 G HN 1.788 nan 8.290 nan 0.000 0.532 72 R N 0.818 121.323 120.500 0.007 0.000 2.234 72 R HA 0.529 4.870 4.340 0.001 0.000 0.324 72 R C -2.316 173.990 176.300 0.009 0.000 1.054 72 R CA -1.016 55.088 56.100 0.006 0.000 0.912 72 R CB 0.659 30.962 30.300 0.004 0.000 1.030 72 R HN 0.338 nan 8.270 nan 0.000 0.455 73 P HA 0.115 nan 4.420 nan 0.000 0.267 73 P C -0.516 176.795 177.300 0.018 0.000 1.205 73 P CA 0.248 63.358 63.100 0.017 0.000 0.765 73 P CB 0.647 32.356 31.700 0.016 0.000 0.828 74 S N 1.620 117.334 115.700 0.024 0.000 2.617 74 S HA 0.163 4.634 4.470 0.001 0.000 0.269 74 S C -0.047 174.581 174.600 0.046 0.000 1.292 74 S CA -0.366 57.846 58.200 0.020 0.000 1.010 74 S CB 0.309 63.521 63.200 0.020 0.000 0.944 74 S HN 0.465 nan 8.310 nan 0.000 0.536 75 D N 1.073 121.505 120.400 0.053 0.000 2.308 75 D HA 0.354 4.995 4.640 0.001 0.000 0.251 75 D C -0.733 175.708 176.300 0.234 0.000 1.127 75 D CA -0.070 54.011 54.000 0.134 0.000 0.876 75 D CB 0.342 41.249 40.800 0.178 0.000 1.176 75 D HN 0.273 nan 8.370 nan 0.000 0.446 76 L N 3.150 124.488 121.223 0.191 0.000 2.334 76 L HA 0.669 5.010 4.340 0.001 0.000 0.272 76 L C -0.370 176.577 176.870 0.128 0.000 1.020 76 L CA -1.324 53.628 54.840 0.186 0.000 0.812 76 L CB 1.681 43.804 42.059 0.106 0.000 1.264 76 L HN 0.281 nan 8.230 nan 0.000 0.439 77 V N -0.975 119.002 119.914 0.104 0.000 2.841 77 V HA 0.954 5.075 4.120 0.001 0.000 0.310 77 V C -0.458 175.678 176.094 0.070 0.000 1.090 77 V CA -0.392 61.903 62.300 -0.008 0.000 0.930 77 V CB 1.626 33.339 31.823 -0.182 0.000 1.014 77 V HN 0.928 nan 8.190 nan 0.000 0.425 78 S N 1.743 117.484 115.700 0.068 0.000 2.615 78 S HA 1.031 5.502 4.470 0.001 0.000 0.269 78 S C -0.600 174.105 174.600 0.176 0.000 1.161 78 S CA -0.266 58.040 58.200 0.176 0.000 0.817 78 S CB 1.501 64.832 63.200 0.219 0.000 1.131 78 S HN 2.726 nan 8.310 nan 0.000 0.467 79 A N 0.413 123.406 122.820 0.288 0.000 2.567 79 A HA 0.762 5.083 4.320 0.001 0.000 0.291 79 A C -1.768 175.974 177.584 0.263 0.000 1.048 79 A CA -0.641 51.537 52.037 0.235 0.000 0.661 79 A CB 1.432 20.498 19.000 0.110 0.000 1.288 79 A HN 0.971 nan 8.150 nan 0.000 0.424 80 Q N 0.679 120.603 119.800 0.207 0.000 2.337 80 Q HA 0.706 5.046 4.340 0.001 0.000 0.266 80 Q C -1.837 174.203 176.000 0.067 0.000 1.023 80 Q CA -0.616 55.259 55.803 0.120 0.000 0.829 80 Q CB 2.068 30.916 28.738 0.184 0.000 1.306 80 Q HN 0.721 nan 8.270 nan 0.000 0.449 81 V N 5.164 125.101 119.914 0.039 0.000 2.656 81 V HA 0.544 4.665 4.120 0.001 0.000 0.307 81 V C -0.556 175.560 176.094 0.036 0.000 1.051 81 V CA -0.653 61.669 62.300 0.037 0.000 0.893 81 V CB 1.978 33.809 31.823 0.014 0.000 0.999 81 V HN 0.728 nan 8.190 nan 0.000 0.426 82 I N 5.225 125.798 120.570 0.005 0.000 2.436 82 I HA 0.490 4.660 4.170 0.001 0.000 0.289 82 I C -0.785 175.333 176.117 0.002 0.000 1.010 82 I CA -0.467 60.811 61.300 -0.037 0.000 1.098 82 I CB 1.796 39.760 38.000 -0.061 0.000 1.266 82 I HN 0.307 nan 8.210 nan 0.000 0.434 83 L N 4.790 126.024 121.223 0.017 0.000 2.325 83 L HA 0.343 4.684 4.340 0.001 0.000 0.278 83 L C 1.115 177.982 176.870 -0.004 0.000 1.023 83 L CA -0.512 54.344 54.840 0.027 0.000 0.811 83 L CB 1.616 43.725 42.059 0.083 0.000 1.249 83 L HN 0.733 nan 8.230 nan 0.000 0.431 84 T N 2.145 116.697 114.554 -0.002 0.000 3.799 84 T HA -0.276 4.075 4.350 0.001 0.000 0.358 84 T C 0.978 175.669 174.700 -0.014 0.000 0.759 84 T CA 1.276 63.372 62.100 -0.007 0.000 1.869 84 T CB -1.224 67.641 68.868 -0.004 0.000 1.837 84 T HN 0.900 nan 8.240 nan 0.000 0.762 85 N N -0.428 118.262 118.700 -0.017 0.000 2.681 85 N HA -0.179 4.561 4.740 0.001 0.000 0.250 85 N C 0.513 176.005 175.510 -0.030 0.000 1.133 85 N CA 2.140 55.179 53.050 -0.018 0.000 0.732 85 N CB -0.465 38.019 38.487 -0.005 0.000 1.107 85 N HN 0.835 nan 8.380 nan 0.000 0.559 86 E N -1.849 118.318 120.200 -0.056 0.000 2.684 86 E HA 0.132 4.483 4.350 0.001 0.000 0.204 86 E C -0.286 176.219 176.600 -0.159 0.000 0.900 86 E CA -0.267 56.089 56.400 -0.074 0.000 1.481 86 E CB 0.091 29.763 29.700 -0.047 0.000 1.468 86 E HN 0.212 nan 8.360 nan 0.000 0.778 87 L N 3.113 124.228 121.223 -0.180 0.000 2.260 87 L HA 0.334 4.675 4.340 0.001 0.000 0.289 87 L C -1.044 175.538 176.870 -0.480 0.000 1.057 87 L CA -0.191 54.458 54.840 -0.318 0.000 0.811 87 L CB 0.475 42.416 42.059 -0.198 0.000 1.184 87 L HN -0.135 nan 8.230 nan 0.000 0.429 88 N N 4.912 123.093 118.700 -0.865 0.000 2.399 88 N HA 0.605 5.346 4.740 0.001 0.000 0.295 88 N C -1.568 173.250 175.510 -1.152 0.000 1.048 88 N CA -0.050 52.334 53.050 -1.110 0.000 0.886 88 N CB 1.153 38.349 38.487 -2.152 0.000 1.185 88 N HN 0.325 nan 8.380 nan 0.000 0.487 89 F N 0.709 120.342 119.950 -0.528 0.000 2.518 89 F HA 0.646 5.174 4.527 0.001 0.000 0.323 89 F C -0.074 175.546 175.800 -0.300 0.000 1.129 89 F CA -1.085 56.726 58.000 -0.315 0.000 0.920 89 F CB 1.669 40.564 39.000 -0.176 0.000 1.160 89 F HN 0.395 nan 8.300 nan 0.000 0.440 90 A N 5.460 128.194 122.820 -0.143 0.000 2.273 90 A HA 0.841 5.162 4.320 0.001 0.000 0.315 90 A C -1.067 176.345 177.584 -0.286 0.000 1.256 90 A CA -0.516 51.192 52.037 -0.548 0.000 0.851 90 A CB 0.387 18.688 19.000 -1.166 0.000 1.172 90 A HN 0.792 nan 8.150 nan 0.000 0.508 91 L N 2.827 124.013 121.223 -0.062 0.000 2.329 91 L HA 0.745 5.086 4.340 0.001 0.000 0.279 91 L C -0.774 176.252 176.870 0.261 0.000 1.014 91 L CA -0.954 53.956 54.840 0.116 0.000 0.814 91 L CB 1.996 44.108 42.059 0.087 0.000 1.257 91 L HN 0.387 nan 8.230 nan 0.000 0.424 92 V N 1.110 121.176 119.914 0.253 0.000 2.760 92 V HA 0.777 4.898 4.120 0.001 0.000 0.309 92 V C 0.150 176.371 176.094 0.211 0.000 1.077 92 V CA -0.501 61.959 62.300 0.268 0.000 0.910 92 V CB 1.917 33.925 31.823 0.309 0.000 1.008 92 V HN 0.881 nan 8.190 nan 0.000 0.424 93 G N 2.018 110.937 108.800 0.199 0.000 2.498 93 G HA2 0.816 4.777 3.960 0.001 0.000 0.312 93 G HA3 0.816 4.777 3.960 0.001 0.000 0.312 93 G C -0.700 174.364 174.900 0.274 0.000 1.230 93 G CA -0.374 44.858 45.100 0.220 0.000 0.968 93 G HN 1.044 nan 8.290 nan 0.000 0.481 94 S N -0.574 115.275 115.700 0.248 0.000 2.541 94 S HA 0.672 5.142 4.470 0.001 0.000 0.271 94 S C -1.438 173.143 174.600 -0.031 0.000 1.133 94 S CA -0.886 57.420 58.200 0.178 0.000 0.876 94 S CB 2.556 65.828 63.200 0.120 0.000 1.105 94 S HN 0.651 nan 8.310 nan 0.000 0.470 95 E N 0.885 120.946 120.200 -0.231 0.000 2.191 95 E HA 0.456 4.807 4.350 0.001 0.000 0.263 95 E C -0.675 175.797 176.600 -0.213 0.000 0.881 95 E CA -0.569 55.553 56.400 -0.463 0.000 0.757 95 E CB 1.355 30.358 29.700 -1.162 0.000 1.147 95 E HN 0.710 nan 8.360 nan 0.000 0.414 96 D N 2.365 122.681 120.400 -0.141 0.000 2.369 96 D HA 0.247 4.887 4.640 0.001 0.000 0.211 96 D C 0.699 176.956 176.300 -0.070 0.000 1.077 96 D CA 0.051 54.006 54.000 -0.074 0.000 0.842 96 D CB 0.587 41.365 40.800 -0.037 0.000 0.947 96 D HN 0.387 nan 8.370 nan 0.000 0.509 97 G N -0.442 108.297 108.800 -0.102 0.000 3.137 97 G HA2 0.401 4.362 3.960 0.001 0.000 0.196 97 G HA3 0.401 4.362 3.960 0.001 0.000 0.196 97 G C 0.339 175.192 174.900 -0.078 0.000 1.135 97 G CA 0.023 45.080 45.100 -0.072 0.000 0.803 97 G HN 0.128 nan 8.290 nan 0.000 0.619 98 T N -1.992 112.528 114.554 -0.055 0.000 3.040 98 T HA 0.137 4.488 4.350 0.001 0.000 0.266 98 T C 1.049 175.731 174.700 -0.030 0.000 1.005 98 T CA 1.103 63.181 62.100 -0.037 0.000 0.906 98 T CB 0.418 69.276 68.868 -0.017 0.000 1.082 98 T HN 0.407 nan 8.240 nan 0.000 0.531 99 D N 1.639 122.014 120.400 -0.041 0.000 2.355 99 D HA -0.047 4.593 4.640 0.001 0.000 0.218 99 D C 0.288 176.583 176.300 -0.009 0.000 1.004 99 D CA -0.031 53.957 54.000 -0.020 0.000 0.880 99 D CB -0.795 39.993 40.800 -0.019 0.000 0.911 99 D HN 0.256 nan 8.370 nan 0.000 0.528 100 N N 1.627 120.295 118.700 -0.053 0.000 2.725 100 N HA -0.166 4.575 4.740 0.001 0.000 0.251 100 N C -0.070 175.509 175.510 0.115 0.000 1.031 100 N CA 1.215 54.263 53.050 -0.003 0.000 0.720 100 N CB -1.334 37.261 38.487 0.180 0.000 0.930 100 N HN 0.621 nan 8.380 nan 0.000 0.543 101 D N -1.603 118.803 120.400 0.010 0.000 2.354 101 D HA -0.078 4.563 4.640 0.001 0.000 0.209 101 D C 0.627 177.021 176.300 0.157 0.000 1.015 101 D CA -0.028 54.021 54.000 0.082 0.000 0.867 101 D CB -0.368 40.450 40.800 0.029 0.000 0.933 101 D HN 0.466 nan 8.370 nan 0.000 0.520 102 Y N 0.742 121.055 120.300 0.020 0.000 3.978 102 Y HA -0.296 4.254 4.550 0.001 0.000 0.219 102 Y C 0.682 176.603 175.900 0.035 0.000 1.153 102 Y CA 0.893 59.010 58.100 0.029 0.000 1.718 102 Y CB -2.355 36.122 38.460 0.028 0.000 1.541 102 Y HN 0.359 nan 8.280 nan 0.000 0.640 103 N N -2.096 116.654 118.700 0.084 0.000 2.177 103 N HA 0.045 4.785 4.740 0.001 0.000 0.218 103 N C 0.700 176.248 175.510 0.063 0.000 1.182 103 N CA 0.559 53.655 53.050 0.077 0.000 0.882 103 N CB 0.120 38.635 38.487 0.047 0.000 1.052 103 N HN 0.206 nan 8.380 nan 0.000 0.519 104 D N 1.258 121.677 120.400 0.032 0.000 2.133 104 D HA -0.072 4.569 4.640 0.001 0.000 0.195 104 D C 0.158 176.499 176.300 0.069 0.000 0.997 104 D CA 1.473 55.490 54.000 0.029 0.000 0.840 104 D CB 0.086 40.879 40.800 -0.012 0.000 0.947 104 D HN 0.516 nan 8.370 nan 0.000 0.452 105 A N 0.346 123.223 122.820 0.096 0.000 2.402 105 A HA 0.517 4.838 4.320 0.001 0.000 0.291 105 A C -0.904 176.785 177.584 0.175 0.000 1.051 105 A CA -0.577 51.542 52.037 0.137 0.000 0.716 105 A CB 1.854 20.930 19.000 0.126 0.000 1.223 105 A HN -0.081 nan 8.150 nan 0.000 0.425 106 V N 2.964 123.018 119.914 0.233 0.000 2.417 106 V HA 0.563 4.684 4.120 0.001 0.000 0.291 106 V C -0.375 175.934 176.094 0.358 0.000 1.024 106 V CA -0.477 61.980 62.300 0.262 0.000 0.861 106 V CB 1.614 33.559 31.823 0.204 0.000 0.985 106 V HN 0.674 nan 8.190 nan 0.000 0.436 107 V N 5.442 125.536 119.914 0.300 0.000 2.540 107 V HA 0.550 4.671 4.120 0.001 0.000 0.302 107 V C -0.413 175.854 176.094 0.289 0.000 1.035 107 V CA -0.635 61.846 62.300 0.302 0.000 0.873 107 V CB 2.086 34.077 31.823 0.280 0.000 0.992 107 V HN 0.577 nan 8.190 nan 0.000 0.428 108 V N 6.203 126.300 119.914 0.305 0.000 2.409 108 V HA 0.539 4.660 4.120 0.001 0.000 0.291 108 V C -0.323 175.917 176.094 0.244 0.000 1.020 108 V CA -0.363 62.102 62.300 0.276 0.000 0.848 108 V CB 1.790 33.824 31.823 0.352 0.000 0.990 108 V HN 0.696 nan 8.190 nan 0.000 0.430 109 I N 6.339 127.026 120.570 0.194 0.000 2.404 109 I HA 0.527 4.698 4.170 0.001 0.000 0.293 109 I C -0.526 175.712 176.117 0.201 0.000 0.992 109 I CA -0.375 61.069 61.300 0.239 0.000 1.149 109 I CB 1.810 39.902 38.000 0.152 0.000 1.315 109 I HN 0.772 nan 8.210 nan 0.000 0.446 110 N N 6.434 125.276 118.700 0.235 0.000 2.242 110 N HA 0.547 5.288 4.740 0.001 0.000 0.292 110 N C -1.723 173.922 175.510 0.225 0.000 1.125 110 N CA -0.683 52.367 53.050 -0.001 0.000 0.783 110 N CB 2.498 40.862 38.487 -0.204 0.000 1.558 110 N HN 0.730 nan 8.380 nan 0.000 0.472 111 W N -0.190 121.016 121.300 -0.158 0.000 3.153 111 W HA 0.645 5.306 4.660 0.001 0.000 0.316 111 W C -3.194 173.250 176.519 -0.125 0.000 1.255 111 W CA -1.417 55.884 57.345 -0.074 0.000 1.192 111 W CB 0.478 29.942 29.460 0.007 0.000 1.400 111 W HN 0.329 nan 8.180 nan 0.000 0.568 112 P HA 0.360 nan 4.420 nan 0.000 0.276 112 P C -0.645 176.718 177.300 0.104 0.000 1.261 112 P CA -0.078 63.159 63.100 0.227 0.000 0.800 112 P CB 1.973 33.773 31.700 0.166 0.000 1.066 113 L N -0.633 120.656 121.223 0.109 0.000 2.421 113 L HA 0.688 5.029 4.340 0.001 0.000 0.267 113 L C 1.133 178.026 176.870 0.038 0.000 1.036 113 L CA -0.456 54.419 54.840 0.058 0.000 0.829 113 L CB 0.373 42.466 42.059 0.057 0.000 1.437 113 L HN 0.745 nan 8.230 nan 0.000 0.488 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.001 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