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_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 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 T N 2.526 117.057 114.554 -0.039 0.000 2.940 2 T HA 0.437 4.788 4.350 0.001 0.000 0.309 2 T C -0.162 174.491 174.700 -0.078 0.000 1.056 2 T CA 0.332 62.399 62.100 -0.055 0.000 1.137 2 T CB 0.159 68.988 68.868 -0.065 0.000 0.976 2 T HN 0.524 nan 8.240 nan 0.000 0.547 3 Q N 0.326 120.074 119.800 -0.087 0.000 2.456 3 Q HA 0.529 4.870 4.340 0.001 0.000 0.283 3 Q C 0.860 176.758 176.000 -0.171 0.000 1.084 3 Q CA -0.448 55.288 55.803 -0.111 0.000 0.801 3 Q CB 2.047 30.762 28.738 -0.038 0.000 1.434 3 Q HN 0.989 nan 8.270 nan 0.000 0.419 4 G N 0.020 108.650 108.800 -0.283 0.000 2.148 4 G HA2 -0.228 3.732 3.960 0.001 0.000 0.254 4 G HA3 -0.228 3.732 3.960 0.001 0.000 0.254 4 G C -0.230 174.322 174.900 -0.579 0.000 0.981 4 G CA 0.349 45.258 45.100 -0.317 0.000 0.670 4 G HN 0.314 nan 8.290 nan 0.000 0.528 5 V N 0.381 119.817 119.914 -0.797 0.000 2.495 5 V HA 0.837 4.958 4.120 0.001 0.000 0.298 5 V C -0.383 175.215 176.094 -0.826 0.000 1.031 5 V CA -0.712 61.231 62.300 -0.595 0.000 0.871 5 V CB 1.377 33.032 31.823 -0.279 0.000 0.988 5 V HN 0.249 nan 8.190 nan 0.000 0.432 6 F N 0.944 120.871 119.950 -0.038 0.000 2.578 6 F HA 0.551 5.077 4.527 -0.001 0.000 0.311 6 F C 0.346 176.084 175.800 -0.102 0.000 1.094 6 F CA -0.702 57.274 58.000 -0.040 0.000 0.923 6 F CB 2.232 41.216 39.000 -0.028 0.000 1.230 6 F HN 0.255 nan 8.300 nan 0.000 0.450 7 T N 4.387 119.004 114.554 0.106 0.000 2.753 7 T HA 0.571 4.922 4.350 0.001 0.000 0.297 7 T C -0.301 174.353 174.700 -0.078 0.000 0.981 7 T CA -0.353 61.743 62.100 -0.008 0.000 0.956 7 T CB 0.345 69.220 68.868 0.012 0.000 0.936 7 T HN 0.166 nan 8.240 nan 0.000 0.463 8 L N 5.648 126.704 121.223 -0.278 0.000 2.416 8 L HA 0.515 4.856 4.340 0.001 0.000 0.262 8 L C -1.825 174.871 176.870 -0.290 0.000 1.093 8 L CA -2.257 52.258 54.840 -0.542 0.000 0.801 8 L CB 0.116 41.587 42.059 -0.981 0.000 1.191 8 L HN 0.364 nan 8.230 nan 0.000 0.459 9 P HA 0.099 nan 4.420 nan 0.000 0.269 9 P C -0.980 176.242 177.300 -0.129 0.000 1.209 9 P CA -0.421 62.615 63.100 -0.107 0.000 0.776 9 P CB 0.412 32.096 31.700 -0.026 0.000 0.876 10 A N 3.048 125.826 122.820 -0.069 0.000 2.483 10 A HA 0.066 4.387 4.320 0.001 0.000 0.238 10 A C 0.901 178.462 177.584 -0.039 0.000 1.070 10 A CA -0.033 51.972 52.037 -0.052 0.000 0.770 10 A CB -0.804 18.179 19.000 -0.028 0.000 1.008 10 A HN 0.725 nan 8.150 nan 0.000 0.497 11 N N -0.267 118.418 118.700 -0.026 0.000 2.735 11 N HA -0.132 4.609 4.740 0.001 0.000 0.248 11 N C -0.483 175.026 175.510 -0.002 0.000 1.083 11 N CA 1.656 54.701 53.050 -0.008 0.000 0.703 11 N CB -1.550 36.934 38.487 -0.005 0.000 1.005 11 N HN 0.704 nan 8.380 nan 0.000 0.550 12 T N 0.702 115.253 114.554 -0.005 0.000 2.807 12 T HA 0.360 4.710 4.350 0.001 0.000 0.279 12 T C 0.685 175.428 174.700 0.071 0.000 0.993 12 T CA -0.675 61.429 62.100 0.008 0.000 0.970 12 T CB 1.857 70.686 68.868 -0.064 0.000 0.950 12 T HN 0.045 nan 8.240 nan 0.000 0.441 13 R N 2.128 122.668 120.500 0.067 0.000 2.590 13 R HA 0.512 4.853 4.340 0.001 0.000 0.274 13 R C -0.462 175.946 176.300 0.180 0.000 1.061 13 R CA -0.108 56.024 56.100 0.054 0.000 1.081 13 R CB 0.272 30.582 30.300 0.016 0.000 0.984 13 R HN 0.661 nan 8.270 nan 0.000 0.448 14 F N -1.972 117.980 119.950 0.004 0.000 2.645 14 F HA 0.653 5.181 4.527 0.002 0.000 0.310 14 F C -0.276 175.564 175.800 0.066 0.000 1.102 14 F CA -1.349 56.688 58.000 0.062 0.000 0.952 14 F CB 1.140 40.144 39.000 0.007 0.000 1.326 14 F HN 0.486 nan 8.300 nan 0.000 0.456 15 G N 0.810 109.756 108.800 0.244 0.000 2.389 15 G HA2 0.559 4.519 3.960 0.001 0.000 0.317 15 G HA3 0.559 4.519 3.960 0.001 0.000 0.317 15 G C -1.866 173.202 174.900 0.280 0.000 1.137 15 G CA -0.990 44.192 45.100 0.137 0.000 0.870 15 G HN 1.002 nan 8.290 nan 0.000 0.496 16 V N 1.408 121.448 119.914 0.210 0.000 2.577 16 V HA 0.820 4.941 4.120 0.001 0.000 0.303 16 V C -0.589 175.665 176.094 0.267 0.000 1.042 16 V CA -0.334 62.147 62.300 0.301 0.000 0.872 16 V CB 2.190 34.224 31.823 0.353 0.000 0.998 16 V HN 0.867 nan 8.190 nan 0.000 0.423 17 T N 5.669 120.342 114.554 0.198 0.000 2.916 17 T HA 0.838 5.189 4.350 0.001 0.000 0.298 17 T C -0.649 174.015 174.700 -0.060 0.000 1.031 17 T CA -0.089 61.988 62.100 -0.038 0.000 0.993 17 T CB 1.677 70.474 68.868 -0.118 0.000 1.045 17 T HN 1.161 nan 8.240 nan 0.000 0.454 18 A N 2.462 125.115 122.820 -0.277 0.000 2.401 18 A HA 0.942 5.263 4.320 0.001 0.000 0.310 18 A C -1.483 175.838 177.584 -0.438 0.000 1.075 18 A CA -0.711 51.253 52.037 -0.122 0.000 0.746 18 A CB 0.905 20.011 19.000 0.177 0.000 1.277 18 A HN 0.690 nan 8.150 nan 0.000 0.425 19 F N 0.466 120.450 119.950 0.057 0.000 2.546 19 F HA 0.733 5.261 4.527 0.001 0.000 0.320 19 F C 0.552 176.377 175.800 0.042 0.000 1.076 19 F CA -0.476 57.543 58.000 0.033 0.000 0.928 19 F CB 2.486 41.505 39.000 0.033 0.000 1.189 19 F HN 0.733 nan 8.300 nan 0.000 0.465 20 A N 1.733 124.675 122.820 0.202 0.000 2.350 20 A HA 0.745 5.066 4.320 0.001 0.000 0.324 20 A C -0.857 176.788 177.584 0.102 0.000 1.118 20 A CA -0.678 51.434 52.037 0.126 0.000 0.783 20 A CB 0.945 19.993 19.000 0.080 0.000 1.236 20 A HN 0.804 nan 8.150 nan 0.000 0.457 21 N N 1.054 119.799 118.700 0.074 0.000 2.716 21 N HA 0.325 5.066 4.740 0.001 0.000 0.245 21 N C -1.350 174.177 175.510 0.028 0.000 1.495 21 N CA 0.027 53.105 53.050 0.048 0.000 0.759 21 N CB 1.413 39.924 38.487 0.041 0.000 1.261 21 N HN 0.624 nan 8.380 nan 0.000 0.515 22 S N -0.567 115.148 115.700 0.025 0.000 2.565 22 S HA 0.188 4.659 4.470 0.001 0.000 0.274 22 S C 0.787 175.395 174.600 0.013 0.000 1.144 22 S CA -0.342 57.866 58.200 0.013 0.000 0.849 22 S CB 0.850 64.056 63.200 0.011 0.000 1.103 22 S HN 0.256 nan 8.310 nan 0.000 0.455 23 S N 1.813 117.518 115.700 0.007 0.000 2.481 23 S HA 0.211 4.682 4.470 0.001 0.000 0.231 23 S C 1.037 175.643 174.600 0.009 0.000 0.996 23 S CA 0.496 58.701 58.200 0.008 0.000 0.942 23 S CB -0.685 62.518 63.200 0.004 0.000 0.768 23 S HN 1.151 nan 8.310 nan 0.000 0.520 24 G N 0.932 109.737 108.800 0.008 0.000 2.420 24 G HA2 0.464 4.425 3.960 0.001 0.000 0.284 24 G HA3 0.464 4.425 3.960 0.001 0.000 0.284 24 G C -0.551 174.359 174.900 0.017 0.000 1.177 24 G CA -0.565 44.541 45.100 0.010 0.000 0.841 24 G HN 0.203 nan 8.290 nan 0.000 0.527 25 T N 2.904 117.469 114.554 0.018 0.000 2.817 25 T HA 0.137 4.488 4.350 0.001 0.000 0.295 25 T C 0.229 174.947 174.700 0.030 0.000 0.958 25 T CA 0.129 62.244 62.100 0.025 0.000 1.157 25 T CB 0.626 69.507 68.868 0.022 0.000 0.898 25 T HN 0.380 nan 8.240 nan 0.000 0.536 26 Q N 2.665 122.490 119.800 0.042 0.000 2.256 26 Q HA 0.343 4.683 4.340 0.001 0.000 0.254 26 Q C -0.189 175.849 176.000 0.063 0.000 0.916 26 Q CA -0.150 55.684 55.803 0.053 0.000 0.932 26 Q CB 1.424 30.203 28.738 0.068 0.000 1.207 26 Q HN 0.528 nan 8.270 nan 0.000 0.426 27 T N 1.887 116.475 114.554 0.056 0.000 2.791 27 T HA 0.433 4.784 4.350 0.001 0.000 0.288 27 T C -0.274 174.459 174.700 0.055 0.000 0.999 27 T CA -0.452 61.682 62.100 0.057 0.000 0.952 27 T CB 1.039 69.928 68.868 0.035 0.000 0.938 27 T HN 0.214 nan 8.240 nan 0.000 0.444 28 V N 4.853 124.808 119.914 0.068 0.000 2.384 28 V HA 0.401 4.521 4.120 0.001 0.000 0.287 28 V C -0.042 176.011 176.094 -0.069 0.000 1.020 28 V CA -0.966 61.358 62.300 0.040 0.000 0.850 28 V CB 1.222 33.122 31.823 0.129 0.000 0.987 28 V HN 0.823 nan 8.190 nan 0.000 0.436 29 N N 2.834 121.499 118.700 -0.058 0.000 2.399 29 N HA 0.661 5.401 4.740 0.001 0.000 0.295 29 N C -1.107 174.353 175.510 -0.085 0.000 1.048 29 N CA -0.565 52.429 53.050 -0.093 0.000 0.886 29 N CB 2.370 40.830 38.487 -0.045 0.000 1.185 29 N HN 0.442 nan 8.380 nan 0.000 0.487 30 V N 3.170 123.011 119.914 -0.122 0.000 2.350 30 V HA 0.341 4.461 4.120 0.001 0.000 0.285 30 V C -0.272 175.815 176.094 -0.012 0.000 1.014 30 V CA -0.715 61.559 62.300 -0.043 0.000 0.831 30 V CB 0.889 32.681 31.823 -0.051 0.000 1.000 30 V HN 0.503 nan 8.190 nan 0.000 0.433 31 L N 5.185 126.418 121.223 0.017 0.000 2.307 31 L HA 0.659 5.000 4.340 0.001 0.000 0.282 31 L C -0.480 176.418 176.870 0.046 0.000 1.051 31 L CA -0.661 54.189 54.840 0.016 0.000 0.804 31 L CB 1.767 43.828 42.059 0.003 0.000 1.197 31 L HN 0.345 nan 8.230 nan 0.000 0.431 32 V N 2.977 122.917 119.914 0.044 0.000 2.444 32 V HA 0.267 4.388 4.120 0.001 0.000 0.294 32 V C -0.157 175.949 176.094 0.020 0.000 1.022 32 V CA -0.889 61.444 62.300 0.055 0.000 0.850 32 V CB 1.466 33.350 31.823 0.103 0.000 0.992 32 V HN 0.890 nan 8.190 nan 0.000 0.426 33 N N 5.670 124.372 118.700 0.003 0.000 2.686 33 N HA -0.218 4.523 4.740 0.001 0.000 0.261 33 N C 0.595 176.101 175.510 -0.006 0.000 1.001 33 N CA 1.030 54.076 53.050 -0.007 0.000 0.764 33 N CB -0.769 37.714 38.487 -0.006 0.000 0.898 33 N HN 0.946 nan 8.380 nan 0.000 0.544 34 N N -2.083 116.613 118.700 -0.007 0.000 2.909 34 N HA -0.192 4.548 4.740 0.001 0.000 0.242 34 N C -0.516 174.989 175.510 -0.007 0.000 0.975 34 N CA 1.437 54.481 53.050 -0.009 0.000 0.921 34 N CB -0.657 37.823 38.487 -0.012 0.000 1.112 34 N HN 0.714 nan 8.380 nan 0.000 0.581 35 E N 0.209 120.406 120.200 -0.004 0.000 2.256 35 E HA 0.319 4.670 4.350 0.001 0.000 0.267 35 E C -0.524 176.071 176.600 -0.008 0.000 0.892 35 E CA -0.488 55.908 56.400 -0.007 0.000 0.775 35 E CB 1.317 31.013 29.700 -0.006 0.000 1.207 35 E HN -0.059 nan 8.360 nan 0.000 0.420 36 T N 1.725 116.269 114.554 -0.015 0.000 2.829 36 T HA 0.138 4.488 4.350 0.001 0.000 0.293 36 T C 0.622 175.304 174.700 -0.030 0.000 0.970 36 T CA 0.169 62.253 62.100 -0.026 0.000 1.168 36 T CB 0.790 69.639 68.868 -0.032 0.000 0.911 36 T HN 0.596 nan 8.240 nan 0.000 0.535 37 A N 2.721 125.519 122.820 -0.038 0.000 2.127 37 A HA 0.743 5.063 4.320 0.001 0.000 0.204 37 A C 0.943 178.478 177.584 -0.082 0.000 1.243 37 A CA 0.352 52.363 52.037 -0.044 0.000 0.887 37 A CB 0.470 19.460 19.000 -0.017 0.000 0.933 37 A HN 0.949 nan 8.150 nan 0.000 0.479 38 A N -1.249 121.489 122.820 -0.137 0.000 2.594 38 A HA 0.672 4.993 4.320 0.001 0.000 0.295 38 A C -0.856 176.534 177.584 -0.324 0.000 1.071 38 A CA -0.261 51.632 52.037 -0.239 0.000 0.685 38 A CB 0.967 19.755 19.000 -0.353 0.000 1.285 38 A HN 0.161 nan 8.150 nan 0.000 0.405 39 T N 1.622 115.995 114.554 -0.301 0.000 2.991 39 T HA 0.650 5.001 4.350 0.001 0.000 0.303 39 T C -1.402 173.253 174.700 -0.074 0.000 1.015 39 T CA -0.110 61.853 62.100 -0.228 0.000 1.007 39 T CB 0.463 69.287 68.868 -0.074 0.000 1.034 39 T HN 0.381 nan 8.240 nan 0.000 0.446 40 F N 1.887 121.840 119.950 0.005 0.000 2.522 40 F HA 0.806 5.333 4.527 0.000 0.000 0.324 40 F C 0.680 176.481 175.800 0.001 0.000 1.077 40 F CA -1.342 56.656 58.000 -0.004 0.000 0.944 40 F CB 1.955 40.947 39.000 -0.012 0.000 1.175 40 F HN 0.585 nan 8.300 nan 0.000 0.468 41 S N 0.323 116.138 115.700 0.192 0.000 2.541 41 S HA 0.988 5.459 4.470 0.001 0.000 0.271 41 S C -0.726 173.914 174.600 0.067 0.000 1.133 41 S CA -0.390 57.875 58.200 0.109 0.000 0.876 41 S CB 2.057 65.301 63.200 0.074 0.000 1.105 41 S HN 1.396 nan 8.310 nan 0.000 0.470 42 G N 0.529 109.360 108.800 0.051 0.000 2.356 42 G HA2 0.499 4.459 3.960 0.001 0.000 0.294 42 G HA3 0.499 4.459 3.960 0.001 0.000 0.294 42 G C -2.447 172.471 174.900 0.031 0.000 1.423 42 G CA -0.548 44.569 45.100 0.029 0.000 0.806 42 G HN 0.756 nan 8.290 nan 0.000 0.527 43 Q N 0.007 119.821 119.800 0.023 0.000 2.285 43 Q HA 0.702 5.043 4.340 0.001 0.000 0.269 43 Q C -1.453 174.562 176.000 0.024 0.000 1.030 43 Q CA -0.611 55.207 55.803 0.025 0.000 0.788 43 Q CB 1.957 30.707 28.738 0.020 0.000 1.266 43 Q HN 0.973 nan 8.270 nan 0.000 0.438 44 S N 1.197 116.916 115.700 0.031 0.000 2.547 44 S HA 0.505 4.976 4.470 0.001 0.000 0.270 44 S C -0.177 174.443 174.600 0.034 0.000 1.150 44 S CA 0.073 58.293 58.200 0.033 0.000 0.850 44 S CB 1.327 64.553 63.200 0.043 0.000 1.118 44 S HN 0.642 nan 8.310 nan 0.000 0.461 45 T N 0.412 114.982 114.554 0.027 0.000 3.134 45 T HA 0.386 4.737 4.350 0.001 0.000 0.260 45 T C 0.100 174.815 174.700 0.025 0.000 1.027 45 T CA -0.334 61.781 62.100 0.024 0.000 0.913 45 T CB -0.339 68.539 68.868 0.016 0.000 1.046 45 T HN 0.455 nan 8.240 nan 0.000 0.553 46 N N 1.952 120.672 118.700 0.033 0.000 2.451 46 N HA 0.196 4.937 4.740 0.001 0.000 0.271 46 N C -0.051 175.488 175.510 0.049 0.000 1.410 46 N CA -0.173 52.895 53.050 0.031 0.000 0.884 46 N CB 0.564 39.066 38.487 0.025 0.000 1.332 46 N HN 0.302 nan 8.380 nan 0.000 0.498 47 N N 0.484 119.227 118.700 0.071 0.000 2.776 47 N HA -0.189 4.552 4.740 0.001 0.000 0.250 47 N C -0.310 175.322 175.510 0.203 0.000 1.112 47 N CA 0.707 53.831 53.050 0.122 0.000 0.733 47 N CB -1.025 37.486 38.487 0.040 0.000 1.097 47 N HN 0.460 nan 8.380 nan 0.000 0.558 48 A N -0.532 122.368 122.820 0.132 0.000 2.483 48 A HA 0.374 4.695 4.320 0.001 0.000 0.238 48 A C 0.669 178.307 177.584 0.090 0.000 1.070 48 A CA 0.085 52.182 52.037 0.101 0.000 0.770 48 A CB 0.529 19.554 19.000 0.042 0.000 1.008 48 A HN 0.273 nan 8.150 nan 0.000 0.497 49 V N 3.675 123.586 119.914 -0.006 0.000 2.479 49 V HA 0.038 4.158 4.120 0.001 0.000 0.281 49 V C 1.333 177.301 176.094 -0.209 0.000 1.031 49 V CA 1.027 63.181 62.300 -0.242 0.000 1.038 49 V CB 0.231 31.890 31.823 -0.273 0.000 0.981 49 V HN 0.784 nan 8.190 nan 0.000 0.478 50 I N 2.148 122.570 120.570 -0.246 0.000 3.968 50 I HA 0.656 4.826 4.170 0.001 0.000 0.328 50 I C 0.774 176.672 176.117 -0.365 0.000 1.290 50 I CA 0.326 61.512 61.300 -0.190 0.000 1.163 50 I CB 0.391 38.356 38.000 -0.059 0.000 1.024 50 I HN 0.615 nan 8.210 nan 0.000 0.413 51 G N -0.047 108.326 108.800 -0.710 0.000 2.556 51 G HA2 0.472 4.432 3.960 0.001 0.000 0.294 51 G HA3 0.472 4.432 3.960 0.001 0.000 0.294 51 G C -1.504 172.610 174.900 -1.310 0.000 1.516 51 G CA -0.197 44.086 45.100 -1.362 0.000 0.824 51 G HN 0.012 nan 8.290 nan 0.000 0.535 52 T N -0.665 113.340 114.554 -0.915 0.000 2.982 52 T HA 0.733 5.084 4.350 0.001 0.000 0.321 52 T C -1.168 173.478 174.700 -0.090 0.000 1.229 52 T CA -0.354 61.518 62.100 -0.380 0.000 1.044 52 T CB 1.952 70.673 68.868 -0.246 0.000 1.184 52 T HN 0.911 nan 8.240 nan 0.000 0.477 53 Q N 2.087 121.949 119.800 0.103 0.000 2.578 53 Q HA 0.673 5.013 4.340 0.001 0.000 0.284 53 Q C -2.060 173.936 176.000 -0.006 0.000 0.960 53 Q CA -0.787 55.073 55.803 0.096 0.000 0.809 53 Q CB 2.214 31.090 28.738 0.231 0.000 1.462 53 Q HN 0.550 nan 8.270 nan 0.000 0.392 54 V N 3.237 123.105 119.914 -0.078 0.000 2.459 54 V HA 0.588 4.708 4.120 0.001 0.000 0.295 54 V C -0.453 175.470 176.094 -0.285 0.000 1.029 54 V CA -0.465 61.726 62.300 -0.181 0.000 0.874 54 V CB 1.370 33.129 31.823 -0.108 0.000 0.985 54 V HN 0.646 nan 8.190 nan 0.000 0.438 55 L N 3.393 124.265 121.223 -0.585 0.000 2.283 55 L HA 0.644 4.985 4.340 0.001 0.000 0.259 55 L C -0.336 176.206 176.870 -0.547 0.000 1.027 55 L CA -0.737 53.737 54.840 -0.609 0.000 0.828 55 L CB 2.287 43.843 42.059 -0.838 0.000 1.380 55 L HN 0.546 nan 8.230 nan 0.000 0.425 56 N N -0.291 118.279 118.700 -0.215 0.000 2.400 56 N HA 0.125 4.865 4.740 0.001 0.000 0.288 56 N C 0.523 176.120 175.510 0.144 0.000 1.024 56 N CA -0.121 52.916 53.050 -0.021 0.000 0.894 56 N CB 2.042 40.515 38.487 -0.023 0.000 1.173 56 N HN 0.678 nan 8.380 nan 0.000 0.487 57 S N 1.900 117.736 115.700 0.227 0.000 2.555 57 S HA 0.115 4.585 4.470 0.001 0.000 0.230 57 S C 1.178 175.800 174.600 0.036 0.000 0.978 57 S CA 0.507 58.794 58.200 0.146 0.000 0.934 57 S CB -0.693 62.464 63.200 -0.071 0.000 0.766 57 S HN 1.006 nan 8.310 nan 0.000 0.533 58 G N 1.014 109.830 108.800 0.027 0.000 2.692 58 G HA2 -0.320 3.641 3.960 0.001 0.000 0.248 58 G HA3 -0.320 3.641 3.960 0.001 0.000 0.248 58 G C 0.643 175.537 174.900 -0.010 0.000 1.340 58 G CA 0.184 45.288 45.100 0.006 0.000 0.896 58 G HN 0.733 nan 8.290 nan 0.000 0.570 59 S N -1.102 114.592 115.700 -0.010 0.000 2.356 59 S HA -0.043 4.428 4.470 0.001 0.000 0.223 59 S C 2.322 176.910 174.600 -0.020 0.000 1.032 59 S CA 2.323 60.515 58.200 -0.013 0.000 1.005 59 S CB -0.303 62.891 63.200 -0.009 0.000 0.867 59 S HN 1.190 nan 8.310 nan 0.000 0.449 60 S N -0.411 115.275 115.700 -0.023 0.000 2.556 60 S HA 0.397 4.868 4.470 0.001 0.000 0.216 60 S C 1.300 175.872 174.600 -0.046 0.000 0.970 60 S CA 0.421 58.603 58.200 -0.028 0.000 0.912 60 S CB 0.457 63.644 63.200 -0.023 0.000 0.790 60 S HN 0.891 nan 8.310 nan 0.000 0.504 61 G N 2.380 111.143 108.800 -0.061 0.000 2.175 61 G HA2 -0.339 3.622 3.960 0.001 0.000 0.265 61 G HA3 -0.339 3.622 3.960 0.001 0.000 0.265 61 G C 0.090 174.914 174.900 -0.127 0.000 0.979 61 G CA 0.626 45.658 45.100 -0.113 0.000 0.663 61 G HN 0.518 nan 8.290 nan 0.000 0.533 62 K N 0.348 120.701 120.400 -0.078 0.000 2.297 62 K HA 0.515 4.836 4.320 0.001 0.000 0.286 62 K C -0.297 176.263 176.600 -0.067 0.000 1.053 62 K CA -0.409 55.838 56.287 -0.067 0.000 0.940 62 K CB 0.771 33.245 32.500 -0.042 0.000 1.019 62 K HN 0.046 nan 8.250 nan 0.000 0.475 63 V N 4.698 124.570 119.914 -0.071 0.000 2.588 63 V HA 0.282 4.402 4.120 0.001 0.000 0.304 63 V C -0.780 175.333 176.094 0.032 0.000 1.042 63 V CA -0.818 61.457 62.300 -0.041 0.000 0.877 63 V CB 1.579 33.274 31.823 -0.213 0.000 0.996 63 V HN 0.834 nan 8.190 nan 0.000 0.425 64 Q N 3.021 122.842 119.800 0.036 0.000 2.356 64 Q HA 0.731 5.071 4.340 0.001 0.000 0.270 64 Q C -1.911 174.124 176.000 0.059 0.000 1.058 64 Q CA -0.499 55.312 55.803 0.014 0.000 0.802 64 Q CB 2.516 31.239 28.738 -0.026 0.000 1.303 64 Q HN 0.576 nan 8.270 nan 0.000 0.444 65 V N 3.836 123.799 119.914 0.082 0.000 2.435 65 V HA 0.421 4.541 4.120 0.001 0.000 0.290 65 V C -0.508 175.619 176.094 0.055 0.000 1.030 65 V CA -0.470 61.889 62.300 0.099 0.000 0.881 65 V CB 1.615 33.553 31.823 0.191 0.000 0.983 65 V HN 0.818 nan 8.190 nan 0.000 0.445 66 Q N 2.755 122.579 119.800 0.039 0.000 2.394 66 Q HA 0.771 5.111 4.340 0.001 0.000 0.273 66 Q C -1.632 174.391 176.000 0.039 0.000 1.089 66 Q CA -0.734 55.087 55.803 0.031 0.000 0.812 66 Q CB 3.094 31.838 28.738 0.011 0.000 1.353 66 Q HN 0.553 nan 8.270 nan 0.000 0.438 67 V N 0.958 120.898 119.914 0.044 0.000 2.638 67 V HA 0.576 4.696 4.120 0.001 0.000 0.306 67 V C -0.786 175.328 176.094 0.034 0.000 1.052 67 V CA -0.590 61.739 62.300 0.048 0.000 0.885 67 V CB 1.940 33.804 31.823 0.067 0.000 0.999 67 V HN 0.729 nan 8.190 nan 0.000 0.424 68 S N 3.137 118.855 115.700 0.029 0.000 2.526 68 S HA 0.903 5.374 4.470 0.001 0.000 0.293 68 S C -1.267 173.345 174.600 0.021 0.000 1.092 68 S CA -0.425 57.787 58.200 0.020 0.000 0.980 68 S CB 1.804 65.013 63.200 0.015 0.000 1.048 68 S HN 0.559 nan 8.310 nan 0.000 0.483 69 V N 4.905 124.827 119.914 0.014 0.000 2.668 69 V HA 0.526 4.646 4.120 0.001 0.000 0.304 69 V C -0.312 175.786 176.094 0.007 0.000 1.071 69 V CA -0.934 61.373 62.300 0.012 0.000 0.894 69 V CB 1.657 33.484 31.823 0.007 0.000 1.008 69 V HN 1.023 nan 8.190 nan 0.000 0.425 70 N N 3.125 121.830 118.700 0.008 0.000 2.741 70 N HA -0.206 4.534 4.740 0.001 0.000 0.251 70 N C 1.170 176.683 175.510 0.005 0.000 1.112 70 N CA 1.874 54.927 53.050 0.006 0.000 0.750 70 N CB -1.035 37.454 38.487 0.003 0.000 1.119 70 N HN 1.766 nan 8.380 nan 0.000 0.561 71 G N -0.720 108.084 108.800 0.007 0.000 2.159 71 G HA2 -0.358 3.603 3.960 0.001 0.000 0.256 71 G HA3 -0.358 3.603 3.960 0.001 0.000 0.256 71 G C 0.016 174.919 174.900 0.005 0.000 0.977 71 G CA 0.643 45.747 45.100 0.006 0.000 0.652 71 G HN 0.542 nan 8.290 nan 0.000 0.531 72 R N 0.702 121.205 120.500 0.005 0.000 2.343 72 R HA 0.457 4.797 4.340 0.001 0.000 0.320 72 R C -2.820 173.484 176.300 0.006 0.000 0.956 72 R CA -2.017 54.086 56.100 0.004 0.000 0.836 72 R CB 1.668 31.968 30.300 0.000 0.000 1.151 72 R HN 0.067 nan 8.270 nan 0.000 0.450 73 P HA 0.019 nan 4.420 nan 0.000 0.268 73 P C -0.600 176.707 177.300 0.012 0.000 1.204 73 P CA 0.198 63.306 63.100 0.012 0.000 0.768 73 P CB 0.855 32.563 31.700 0.012 0.000 0.842 74 S N 1.566 117.275 115.700 0.016 0.000 2.592 74 S HA 0.131 4.602 4.470 0.001 0.000 0.271 74 S C 0.032 174.653 174.600 0.035 0.000 1.326 74 S CA -0.277 57.928 58.200 0.010 0.000 1.024 74 S CB 0.157 63.362 63.200 0.009 0.000 0.921 74 S HN 0.467 nan 8.310 nan 0.000 0.527 75 D N 1.253 121.677 120.400 0.040 0.000 2.351 75 D HA 0.310 4.951 4.640 0.001 0.000 0.251 75 D C -0.745 175.683 176.300 0.213 0.000 1.137 75 D CA 0.036 54.109 54.000 0.121 0.000 0.879 75 D CB 0.337 41.239 40.800 0.169 0.000 1.181 75 D HN 0.273 nan 8.370 nan 0.000 0.448 76 L N 3.332 124.668 121.223 0.188 0.000 2.331 76 L HA 0.597 4.937 4.340 0.001 0.000 0.275 76 L C -0.293 176.667 176.870 0.151 0.000 1.022 76 L CA -1.285 53.667 54.840 0.186 0.000 0.812 76 L CB 1.680 43.802 42.059 0.105 0.000 1.257 76 L HN 0.259 nan 8.230 nan 0.000 0.435 77 V N -0.619 119.377 119.914 0.136 0.000 2.864 77 V HA 0.963 5.083 4.120 0.001 0.000 0.314 77 V C -0.271 175.872 176.094 0.082 0.000 1.073 77 V CA -0.475 61.835 62.300 0.016 0.000 0.956 77 V CB 1.636 33.377 31.823 -0.138 0.000 1.023 77 V HN 0.914 nan 8.190 nan 0.000 0.435 78 S N 1.116 116.861 115.700 0.075 0.000 2.588 78 S HA 1.008 5.478 4.470 0.001 0.000 0.269 78 S C -0.636 174.066 174.600 0.171 0.000 1.157 78 S CA -0.232 58.074 58.200 0.178 0.000 0.824 78 S CB 1.515 64.841 63.200 0.210 0.000 1.126 78 S HN 2.607 nan 8.310 nan 0.000 0.464 79 A N 0.500 123.482 122.820 0.270 0.000 2.601 79 A HA 0.788 5.109 4.320 0.001 0.000 0.291 79 A C -1.690 176.055 177.584 0.268 0.000 1.075 79 A CA -0.682 51.494 52.037 0.231 0.000 0.671 79 A CB 1.540 20.606 19.000 0.109 0.000 1.277 79 A HN 0.967 nan 8.150 nan 0.000 0.417 80 Q N 0.593 120.522 119.800 0.215 0.000 2.337 80 Q HA 0.703 5.043 4.340 0.001 0.000 0.266 80 Q C -1.794 174.248 176.000 0.070 0.000 1.023 80 Q CA -0.611 55.267 55.803 0.124 0.000 0.829 80 Q CB 1.992 30.838 28.738 0.181 0.000 1.306 80 Q HN 0.680 nan 8.270 nan 0.000 0.449 81 V N 5.148 125.088 119.914 0.044 0.000 2.656 81 V HA 0.542 4.663 4.120 0.001 0.000 0.307 81 V C -0.535 175.579 176.094 0.033 0.000 1.051 81 V CA -0.657 61.667 62.300 0.040 0.000 0.893 81 V CB 1.917 33.751 31.823 0.018 0.000 0.999 81 V HN 0.721 nan 8.190 nan 0.000 0.426 82 I N 5.265 125.837 120.570 0.004 0.000 2.436 82 I HA 0.497 4.667 4.170 0.001 0.000 0.289 82 I C -0.822 175.294 176.117 -0.002 0.000 1.010 82 I CA -0.459 60.818 61.300 -0.039 0.000 1.098 82 I CB 1.803 39.765 38.000 -0.065 0.000 1.266 82 I HN 0.301 nan 8.210 nan 0.000 0.434 83 L N 4.761 125.991 121.223 0.011 0.000 2.325 83 L HA 0.362 4.702 4.340 0.001 0.000 0.278 83 L C 1.099 177.963 176.870 -0.010 0.000 1.023 83 L CA -0.526 54.327 54.840 0.021 0.000 0.811 83 L CB 1.675 43.781 42.059 0.077 0.000 1.249 83 L HN 0.743 nan 8.230 nan 0.000 0.431 84 T N 2.099 116.650 114.554 -0.006 0.000 3.830 84 T HA -0.272 4.078 4.350 0.001 0.000 0.351 84 T C 0.965 175.654 174.700 -0.018 0.000 0.758 84 T CA 1.325 63.419 62.100 -0.010 0.000 1.857 84 T CB -1.156 67.708 68.868 -0.007 0.000 1.864 84 T HN 0.896 nan 8.240 nan 0.000 0.772 85 N N -0.369 118.318 118.700 -0.022 0.000 2.741 85 N HA -0.165 4.575 4.740 0.001 0.000 0.251 85 N C 0.429 175.917 175.510 -0.036 0.000 1.112 85 N CA 2.044 55.081 53.050 -0.022 0.000 0.750 85 N CB -0.543 37.939 38.487 -0.008 0.000 1.119 85 N HN 0.814 nan 8.380 nan 0.000 0.561 86 E N -2.023 118.138 120.200 -0.065 0.000 2.626 86 E HA 0.136 4.486 4.350 0.001 0.000 0.194 86 E C -0.611 175.886 176.600 -0.171 0.000 0.950 86 E CA -0.231 56.118 56.400 -0.085 0.000 1.583 86 E CB 0.236 29.906 29.700 -0.051 0.000 1.881 86 E HN 0.225 nan 8.360 nan 0.000 0.979 87 L N 2.702 123.807 121.223 -0.198 0.000 2.287 87 L HA 0.434 4.775 4.340 0.001 0.000 0.287 87 L C -0.876 175.707 176.870 -0.479 0.000 1.022 87 L CA -0.194 54.449 54.840 -0.329 0.000 0.814 87 L CB 0.853 42.790 42.059 -0.203 0.000 1.217 87 L HN -0.150 nan 8.230 nan 0.000 0.420 88 N N 5.294 123.478 118.700 -0.860 0.000 2.372 88 N HA 0.461 5.202 4.740 0.001 0.000 0.291 88 N C -1.568 173.287 175.510 -1.093 0.000 1.024 88 N CA -0.234 52.173 53.050 -1.072 0.000 0.873 88 N CB 1.589 38.785 38.487 -2.152 0.000 1.206 88 N HN 0.373 nan 8.380 nan 0.000 0.486 89 F N 0.791 120.452 119.950 -0.483 0.000 2.493 89 F HA 0.512 5.038 4.527 -0.002 0.000 0.329 89 F C 0.186 175.821 175.800 -0.275 0.000 1.126 89 F CA -0.937 56.892 58.000 -0.285 0.000 0.937 89 F CB 1.721 40.626 39.000 -0.158 0.000 1.146 89 F HN 0.349 nan 8.300 nan 0.000 0.442 90 A N 5.392 128.143 122.820 -0.114 0.000 2.273 90 A HA 0.839 5.159 4.320 0.001 0.000 0.315 90 A C -1.103 176.330 177.584 -0.250 0.000 1.256 90 A CA -0.527 51.211 52.037 -0.498 0.000 0.851 90 A CB 0.460 18.728 19.000 -1.221 0.000 1.172 90 A HN 0.803 nan 8.150 nan 0.000 0.508 91 L N 2.937 124.141 121.223 -0.031 0.000 2.346 91 L HA 0.712 5.053 4.340 0.001 0.000 0.276 91 L C -0.862 176.156 176.870 0.246 0.000 1.006 91 L CA -0.936 53.977 54.840 0.121 0.000 0.817 91 L CB 2.058 44.170 42.059 0.089 0.000 1.272 91 L HN 0.399 nan 8.230 nan 0.000 0.421 92 V N 1.369 121.427 119.914 0.241 0.000 2.638 92 V HA 0.736 4.856 4.120 0.001 0.000 0.306 92 V C 0.226 176.443 176.094 0.205 0.000 1.052 92 V CA -0.510 61.941 62.300 0.253 0.000 0.885 92 V CB 1.860 33.856 31.823 0.289 0.000 0.999 92 V HN 0.871 nan 8.190 nan 0.000 0.424 93 G N 2.222 111.139 108.800 0.196 0.000 2.454 93 G HA2 0.810 4.771 3.960 0.001 0.000 0.329 93 G HA3 0.810 4.771 3.960 0.001 0.000 0.329 93 G C -0.590 174.471 174.900 0.268 0.000 1.177 93 G CA -0.325 44.906 45.100 0.219 0.000 0.951 93 G HN 1.031 nan 8.290 nan 0.000 0.485 94 S N -0.715 115.120 115.700 0.224 0.000 2.556 94 S HA 0.675 5.145 4.470 0.001 0.000 0.271 94 S C -1.431 173.121 174.600 -0.080 0.000 1.135 94 S CA -0.881 57.401 58.200 0.136 0.000 0.858 94 S CB 2.557 65.817 63.200 0.099 0.000 1.114 94 S HN 0.657 nan 8.310 nan 0.000 0.468 95 E N 0.802 120.841 120.200 -0.269 0.000 2.218 95 E HA 0.448 4.799 4.350 0.001 0.000 0.263 95 E C -0.712 175.755 176.600 -0.220 0.000 0.879 95 E CA -0.538 55.577 56.400 -0.476 0.000 0.762 95 E CB 1.416 30.420 29.700 -1.161 0.000 1.166 95 E HN 0.714 nan 8.360 nan 0.000 0.415 96 D N 2.445 122.757 120.400 -0.146 0.000 2.369 96 D HA 0.252 4.892 4.640 0.001 0.000 0.211 96 D C 0.675 176.934 176.300 -0.069 0.000 1.077 96 D CA 0.156 54.110 54.000 -0.076 0.000 0.842 96 D CB 0.573 41.349 40.800 -0.041 0.000 0.947 96 D HN 0.396 nan 8.370 nan 0.000 0.509 97 G N -0.587 108.156 108.800 -0.094 0.000 3.039 97 G HA2 0.398 4.359 3.960 0.001 0.000 0.202 97 G HA3 0.398 4.359 3.960 0.001 0.000 0.202 97 G C 0.242 175.101 174.900 -0.067 0.000 1.151 97 G CA 0.011 45.072 45.100 -0.065 0.000 0.836 97 G HN 0.129 nan 8.290 nan 0.000 0.598 98 T N -2.080 112.445 114.554 -0.047 0.000 3.043 98 T HA 0.172 4.523 4.350 0.001 0.000 0.272 98 T C 0.780 175.469 174.700 -0.018 0.000 0.990 98 T CA 1.066 63.150 62.100 -0.027 0.000 0.897 98 T CB 0.456 69.316 68.868 -0.013 0.000 1.111 98 T HN 0.397 nan 8.240 nan 0.000 0.529 99 D N 2.189 122.570 120.400 -0.031 0.000 2.360 99 D HA 0.001 4.641 4.640 0.001 0.000 0.210 99 D C 0.665 176.970 176.300 0.007 0.000 1.047 99 D CA 0.276 54.270 54.000 -0.010 0.000 0.854 99 D CB -1.167 39.627 40.800 -0.010 0.000 0.936 99 D HN 0.650 nan 8.370 nan 0.000 0.514 100 N N 0.836 119.522 118.700 -0.023 0.000 2.716 100 N HA -0.290 4.451 4.740 0.001 0.000 0.250 100 N C 0.004 175.612 175.510 0.163 0.000 1.033 100 N CA 1.129 54.221 53.050 0.071 0.000 0.727 100 N CB -2.154 36.489 38.487 0.259 0.000 0.950 100 N HN 0.371 nan 8.380 nan 0.000 0.541 101 D N -2.013 118.410 120.400 0.038 0.000 2.289 101 D HA -0.171 4.469 4.640 0.001 0.000 0.207 101 D C 0.459 176.853 176.300 0.157 0.000 0.966 101 D CA 0.595 54.646 54.000 0.085 0.000 0.868 101 D CB -0.529 40.291 40.800 0.033 0.000 0.943 101 D HN 0.601 nan 8.370 nan 0.000 0.514 102 Y N 0.319 120.632 120.300 0.021 0.000 4.079 102 Y HA -0.279 4.273 4.550 0.003 0.000 0.223 102 Y C 0.620 176.541 175.900 0.035 0.000 1.155 102 Y CA 0.801 58.919 58.100 0.029 0.000 1.805 102 Y CB -2.483 35.994 38.460 0.027 0.000 1.571 102 Y HN 0.367 nan 8.280 nan 0.000 0.654 103 N N -1.981 116.763 118.700 0.073 0.000 2.200 103 N HA 0.063 4.804 4.740 0.001 0.000 0.224 103 N C 0.666 176.211 175.510 0.059 0.000 1.179 103 N CA 0.559 53.651 53.050 0.071 0.000 0.877 103 N CB 0.209 38.724 38.487 0.048 0.000 1.072 103 N HN 0.221 nan 8.380 nan 0.000 0.519 104 D N 1.032 121.448 120.400 0.027 0.000 2.117 104 D HA 0.024 4.664 4.640 0.001 0.000 0.198 104 D C 0.198 176.535 176.300 0.063 0.000 0.982 104 D CA 1.113 55.127 54.000 0.023 0.000 0.828 104 D CB 0.137 40.925 40.800 -0.021 0.000 0.967 104 D HN 0.473 nan 8.370 nan 0.000 0.464 105 A N 0.480 123.351 122.820 0.085 0.000 2.356 105 A HA 0.548 4.869 4.320 0.001 0.000 0.310 105 A C -0.774 176.911 177.584 0.168 0.000 1.075 105 A CA -0.547 51.570 52.037 0.132 0.000 0.746 105 A CB 1.946 21.022 19.000 0.126 0.000 1.221 105 A HN -0.081 nan 8.150 nan 0.000 0.443 106 V N 2.955 123.005 119.914 0.227 0.000 2.417 106 V HA 0.524 4.645 4.120 0.001 0.000 0.291 106 V C -0.428 175.875 176.094 0.347 0.000 1.024 106 V CA -0.446 62.008 62.300 0.258 0.000 0.861 106 V CB 1.511 33.461 31.823 0.211 0.000 0.985 106 V HN 0.664 nan 8.190 nan 0.000 0.436 107 V N 5.512 125.601 119.914 0.291 0.000 2.487 107 V HA 0.539 4.660 4.120 0.001 0.000 0.298 107 V C -0.371 175.891 176.094 0.280 0.000 1.028 107 V CA -0.641 61.834 62.300 0.292 0.000 0.860 107 V CB 2.072 34.050 31.823 0.258 0.000 0.991 107 V HN 0.582 nan 8.190 nan 0.000 0.427 108 V N 6.197 126.292 119.914 0.301 0.000 2.448 108 V HA 0.539 4.660 4.120 0.001 0.000 0.295 108 V C -0.269 175.972 176.094 0.245 0.000 1.025 108 V CA -0.394 62.069 62.300 0.273 0.000 0.859 108 V CB 1.779 33.805 31.823 0.339 0.000 0.988 108 V HN 0.693 nan 8.190 nan 0.000 0.431 109 I N 6.213 126.896 120.570 0.190 0.000 2.404 109 I HA 0.516 4.686 4.170 0.001 0.000 0.293 109 I C -0.444 175.793 176.117 0.199 0.000 0.992 109 I CA -0.354 61.080 61.300 0.223 0.000 1.149 109 I CB 1.752 39.821 38.000 0.115 0.000 1.315 109 I HN 0.778 nan 8.210 nan 0.000 0.446 110 N N 6.439 125.281 118.700 0.237 0.000 2.235 110 N HA 0.536 5.276 4.740 0.001 0.000 0.293 110 N C -1.702 173.956 175.510 0.246 0.000 1.083 110 N CA -0.701 52.362 53.050 0.021 0.000 0.801 110 N CB 2.394 40.780 38.487 -0.168 0.000 1.559 110 N HN 0.741 nan 8.380 nan 0.000 0.472 111 W N -0.131 121.074 121.300 -0.158 0.000 3.066 111 W HA 0.660 5.321 4.660 0.003 0.000 0.330 111 W C -3.113 173.330 176.519 -0.127 0.000 1.253 111 W CA -1.552 55.747 57.345 -0.076 0.000 1.187 111 W CB 0.391 29.850 29.460 -0.002 0.000 1.434 111 W HN 0.303 nan 8.180 nan 0.000 0.572 112 P HA 0.263 nan 4.420 nan 0.000 0.274 112 P C -0.581 176.781 177.300 0.103 0.000 1.256 112 P CA 0.029 63.255 63.100 0.209 0.000 0.795 112 P CB 1.617 33.399 31.700 0.137 0.000 1.038 113 L N -0.482 120.808 121.223 0.113 0.000 2.376 113 L HA 0.725 5.065 4.340 0.001 0.000 0.267 113 L C 1.098 177.993 176.870 0.041 0.000 1.035 113 L CA -0.344 54.534 54.840 0.062 0.000 0.800 113 L CB 0.702 42.798 42.059 0.062 0.000 1.290 113 L HN 0.772 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.815 108.800 0.025 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 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925