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 1oux_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 T N 2.448 116.980 114.554 -0.036 0.000 2.916 2 T HA 0.458 4.809 4.350 0.001 0.000 0.303 2 T C -0.278 174.377 174.700 -0.076 0.000 1.025 2 T CA 0.365 62.433 62.100 -0.053 0.000 1.142 2 T CB 0.186 69.015 68.868 -0.065 0.000 0.947 2 T HN 0.492 nan 8.240 nan 0.000 0.544 3 Q N 0.697 120.447 119.800 -0.083 0.000 2.423 3 Q HA 0.539 4.880 4.340 0.001 0.000 0.278 3 Q C 0.870 176.773 176.000 -0.162 0.000 1.097 3 Q CA -0.366 55.375 55.803 -0.103 0.000 0.809 3 Q CB 2.021 30.741 28.738 -0.030 0.000 1.391 3 Q HN 0.975 nan 8.270 nan 0.000 0.428 4 G N 0.253 108.880 108.800 -0.289 0.000 2.157 4 G HA2 -0.224 3.737 3.960 0.001 0.000 0.248 4 G HA3 -0.224 3.737 3.960 0.001 0.000 0.248 4 G C -0.215 174.333 174.900 -0.586 0.000 0.979 4 G CA 0.231 45.135 45.100 -0.327 0.000 0.650 4 G HN 0.349 nan 8.290 nan 0.000 0.529 5 V N 0.749 120.205 119.914 -0.763 0.000 2.417 5 V HA 0.815 4.936 4.120 0.001 0.000 0.291 5 V C -0.409 175.209 176.094 -0.792 0.000 1.024 5 V CA -0.645 61.319 62.300 -0.560 0.000 0.861 5 V CB 1.266 32.925 31.823 -0.274 0.000 0.985 5 V HN 0.230 nan 8.190 nan 0.000 0.436 6 F N 1.181 121.112 119.950 -0.031 0.000 2.556 6 F HA 0.513 5.041 4.527 0.001 0.000 0.314 6 F C 0.428 176.167 175.800 -0.101 0.000 1.106 6 F CA -0.709 57.268 58.000 -0.038 0.000 0.911 6 F CB 2.209 41.194 39.000 -0.026 0.000 1.190 6 F HN 0.254 nan 8.300 nan 0.000 0.448 7 T N 4.860 119.480 114.554 0.111 0.000 2.781 7 T HA 0.555 4.906 4.350 0.001 0.000 0.305 7 T C -0.321 174.336 174.700 -0.071 0.000 1.001 7 T CA -0.324 61.774 62.100 -0.004 0.000 0.950 7 T CB 0.014 68.890 68.868 0.012 0.000 0.955 7 T HN 0.138 nan 8.240 nan 0.000 0.471 8 L N 5.803 126.866 121.223 -0.266 0.000 2.375 8 L HA 0.535 4.876 4.340 0.001 0.000 0.268 8 L C -1.781 174.898 176.870 -0.318 0.000 1.058 8 L CA -2.354 52.173 54.840 -0.521 0.000 0.803 8 L CB 0.228 41.671 42.059 -1.026 0.000 1.212 8 L HN 0.341 nan 8.230 nan 0.000 0.451 9 P HA 0.094 nan 4.420 nan 0.000 0.267 9 P C -0.855 176.354 177.300 -0.152 0.000 1.200 9 P CA -0.383 62.638 63.100 -0.132 0.000 0.772 9 P CB 0.544 32.210 31.700 -0.057 0.000 0.855 10 A N 2.997 125.766 122.820 -0.085 0.000 2.448 10 A HA 0.022 4.343 4.320 0.001 0.000 0.239 10 A C 0.935 178.489 177.584 -0.050 0.000 1.080 10 A CA -0.127 51.870 52.037 -0.066 0.000 0.779 10 A CB -0.789 18.188 19.000 -0.038 0.000 1.026 10 A HN 0.725 nan 8.150 nan 0.000 0.499 11 N N -0.264 118.417 118.700 -0.031 0.000 2.702 11 N HA -0.141 4.600 4.740 0.001 0.000 0.255 11 N C -0.546 174.960 175.510 -0.007 0.000 0.983 11 N CA 1.657 54.700 53.050 -0.011 0.000 0.768 11 N CB -1.197 37.286 38.487 -0.007 0.000 0.918 11 N HN 0.673 nan 8.380 nan 0.000 0.540 12 T N 0.571 115.117 114.554 -0.013 0.000 2.807 12 T HA 0.343 4.694 4.350 0.001 0.000 0.279 12 T C 0.675 175.424 174.700 0.082 0.000 0.993 12 T CA -0.687 61.412 62.100 -0.001 0.000 0.970 12 T CB 1.908 70.719 68.868 -0.094 0.000 0.950 12 T HN 0.060 nan 8.240 nan 0.000 0.441 13 R N 2.150 122.694 120.500 0.072 0.000 2.491 13 R HA 0.509 4.849 4.340 0.001 0.000 0.283 13 R C -0.532 175.863 176.300 0.158 0.000 1.072 13 R CA -0.117 56.014 56.100 0.052 0.000 1.048 13 R CB 0.226 30.530 30.300 0.007 0.000 0.983 13 R HN 0.630 nan 8.270 nan 0.000 0.450 14 F N -1.428 118.516 119.950 -0.010 0.000 2.626 14 F HA 0.693 5.221 4.527 0.001 0.000 0.311 14 F C -0.211 175.620 175.800 0.051 0.000 1.088 14 F CA -1.449 56.578 58.000 0.046 0.000 0.949 14 F CB 1.022 40.019 39.000 -0.006 0.000 1.322 14 F HN 0.465 nan 8.300 nan 0.000 0.461 15 G N 0.530 109.431 108.800 0.169 0.000 2.389 15 G HA2 0.578 4.538 3.960 0.001 0.000 0.328 15 G HA3 0.578 4.538 3.960 0.001 0.000 0.328 15 G C -1.894 173.118 174.900 0.187 0.000 1.133 15 G CA -1.054 44.076 45.100 0.050 0.000 0.891 15 G HN 1.071 nan 8.290 nan 0.000 0.485 16 V N 1.195 121.174 119.914 0.108 0.000 2.623 16 V HA 0.806 4.927 4.120 0.001 0.000 0.304 16 V C -0.668 175.481 176.094 0.091 0.000 1.054 16 V CA -0.352 62.071 62.300 0.206 0.000 0.882 16 V CB 2.138 34.143 31.823 0.304 0.000 1.002 16 V HN 0.847 nan 8.190 nan 0.000 0.424 17 T N 5.978 120.549 114.554 0.028 0.000 2.921 17 T HA 0.817 5.167 4.350 0.001 0.000 0.297 17 T C -0.554 173.943 174.700 -0.337 0.000 1.013 17 T CA -0.051 61.908 62.100 -0.235 0.000 0.990 17 T CB 1.620 70.334 68.868 -0.257 0.000 1.023 17 T HN 1.161 nan 8.240 nan 0.000 0.447 18 A N 2.771 125.274 122.820 -0.529 0.000 2.350 18 A HA 0.923 5.244 4.320 0.001 0.000 0.324 18 A C -1.348 175.872 177.584 -0.607 0.000 1.118 18 A CA -0.641 51.179 52.037 -0.362 0.000 0.783 18 A CB 0.690 19.694 19.000 0.007 0.000 1.236 18 A HN 0.676 nan 8.150 nan 0.000 0.457 19 F N 0.642 120.611 119.950 0.033 0.000 2.546 19 F HA 0.718 5.245 4.527 0.001 0.000 0.320 19 F C 0.567 176.388 175.800 0.034 0.000 1.076 19 F CA -0.480 57.531 58.000 0.018 0.000 0.928 19 F CB 2.407 41.421 39.000 0.023 0.000 1.189 19 F HN 0.706 nan 8.300 nan 0.000 0.465 20 A N 1.828 124.769 122.820 0.201 0.000 2.342 20 A HA 0.738 5.059 4.320 0.001 0.000 0.323 20 A C -0.683 176.964 177.584 0.106 0.000 1.125 20 A CA -0.610 51.503 52.037 0.127 0.000 0.785 20 A CB 0.767 19.817 19.000 0.083 0.000 1.221 20 A HN 0.790 nan 8.150 nan 0.000 0.463 21 N N 1.018 119.765 118.700 0.079 0.000 2.666 21 N HA 0.276 5.016 4.740 0.001 0.000 0.253 21 N C -1.288 174.242 175.510 0.033 0.000 1.621 21 N CA 0.055 53.136 53.050 0.052 0.000 0.785 21 N CB 1.368 39.884 38.487 0.049 0.000 1.332 21 N HN 0.605 nan 8.380 nan 0.000 0.514 22 S N -0.772 114.946 115.700 0.029 0.000 2.588 22 S HA 0.281 4.752 4.470 0.001 0.000 0.269 22 S C 0.879 175.488 174.600 0.015 0.000 1.157 22 S CA -0.282 57.928 58.200 0.016 0.000 0.824 22 S CB 0.978 64.185 63.200 0.012 0.000 1.126 22 S HN 0.220 nan 8.310 nan 0.000 0.464 23 S N 1.474 117.179 115.700 0.008 0.000 2.436 23 S HA 0.241 4.711 4.470 0.001 0.000 0.228 23 S C 1.016 175.622 174.600 0.010 0.000 1.014 23 S CA 0.513 58.718 58.200 0.008 0.000 0.950 23 S CB -0.693 62.510 63.200 0.004 0.000 0.784 23 S HN 1.088 nan 8.310 nan 0.000 0.504 24 G N 0.761 109.566 108.800 0.009 0.000 2.425 24 G HA2 0.484 4.445 3.960 0.001 0.000 0.302 24 G HA3 0.484 4.445 3.960 0.001 0.000 0.302 24 G C -0.686 174.224 174.900 0.018 0.000 1.159 24 G CA -0.593 44.513 45.100 0.010 0.000 0.865 24 G HN 0.198 nan 8.290 nan 0.000 0.515 25 T N 2.568 117.133 114.554 0.019 0.000 2.799 25 T HA 0.169 4.520 4.350 0.001 0.000 0.296 25 T C 0.172 174.890 174.700 0.031 0.000 0.947 25 T CA 0.062 62.178 62.100 0.026 0.000 1.141 25 T CB 0.687 69.569 68.868 0.023 0.000 0.891 25 T HN 0.350 nan 8.240 nan 0.000 0.533 26 Q N 2.502 122.327 119.800 0.043 0.000 2.243 26 Q HA 0.340 4.681 4.340 0.001 0.000 0.252 26 Q C -0.195 175.842 176.000 0.061 0.000 0.909 26 Q CA -0.145 55.689 55.803 0.052 0.000 0.922 26 Q CB 1.450 30.229 28.738 0.068 0.000 1.215 26 Q HN 0.517 nan 8.270 nan 0.000 0.427 27 T N 1.894 116.479 114.554 0.052 0.000 2.842 27 T HA 0.375 4.726 4.350 0.001 0.000 0.308 27 T C -0.284 174.442 174.700 0.043 0.000 1.041 27 T CA -0.395 61.731 62.100 0.043 0.000 0.964 27 T CB 0.739 69.619 68.868 0.020 0.000 0.972 27 T HN 0.198 nan 8.240 nan 0.000 0.460 28 V N 4.573 124.523 119.914 0.061 0.000 2.350 28 V HA 0.428 4.548 4.120 0.001 0.000 0.276 28 V C 0.084 176.120 176.094 -0.096 0.000 1.028 28 V CA -0.883 61.447 62.300 0.049 0.000 0.860 28 V CB 1.159 33.098 31.823 0.193 0.000 0.990 28 V HN 0.718 nan 8.190 nan 0.000 0.453 29 N N 3.720 122.375 118.700 -0.075 0.000 2.392 29 N HA 0.541 5.282 4.740 0.001 0.000 0.283 29 N C -1.066 174.389 175.510 -0.090 0.000 1.003 29 N CA -0.308 52.668 53.050 -0.124 0.000 0.892 29 N CB 1.940 40.385 38.487 -0.069 0.000 1.193 29 N HN 0.371 nan 8.380 nan 0.000 0.487 30 V N 4.263 124.095 119.914 -0.138 0.000 2.328 30 V HA 0.421 4.542 4.120 0.001 0.000 0.278 30 V C -0.572 175.517 176.094 -0.009 0.000 1.021 30 V CA -0.711 61.567 62.300 -0.037 0.000 0.838 30 V CB 0.753 32.556 31.823 -0.034 0.000 0.999 30 V HN 0.503 nan 8.190 nan 0.000 0.447 31 L N 6.073 127.310 121.223 0.023 0.000 2.309 31 L HA 0.661 5.001 4.340 0.001 0.000 0.282 31 L C -0.129 176.769 176.870 0.047 0.000 1.036 31 L CA -0.135 54.717 54.840 0.019 0.000 0.806 31 L CB 1.812 43.873 42.059 0.003 0.000 1.220 31 L HN 0.362 nan 8.230 nan 0.000 0.429 32 V N 1.805 121.745 119.914 0.043 0.000 2.577 32 V HA 0.484 4.605 4.120 0.001 0.000 0.303 32 V C 0.604 176.710 176.094 0.020 0.000 1.042 32 V CA -0.237 62.096 62.300 0.054 0.000 0.872 32 V CB 1.266 33.151 31.823 0.102 0.000 0.998 32 V HN 0.892 nan 8.190 nan 0.000 0.423 33 N N 3.553 122.255 118.700 0.004 0.000 2.725 33 N HA -0.264 4.477 4.740 0.001 0.000 0.249 33 N C 0.608 176.114 175.510 -0.007 0.000 1.103 33 N CA 1.047 54.094 53.050 -0.005 0.000 0.707 33 N CB -2.072 36.414 38.487 -0.002 0.000 1.043 33 N HN 1.053 nan 8.380 nan 0.000 0.553 34 N N -4.085 114.611 118.700 -0.007 0.000 2.782 34 N HA -0.140 4.601 4.740 0.001 0.000 0.251 34 N C -0.034 175.471 175.510 -0.009 0.000 1.101 34 N CA 1.969 55.013 53.050 -0.010 0.000 0.764 34 N CB -1.732 36.748 38.487 -0.013 0.000 1.122 34 N HN 1.986 nan 8.380 nan 0.000 0.561 35 E N -0.238 119.959 120.200 -0.006 0.000 2.238 35 E HA 0.538 4.888 4.350 0.001 0.000 0.267 35 E C -0.234 176.359 176.600 -0.012 0.000 0.887 35 E CA -0.479 55.915 56.400 -0.009 0.000 0.769 35 E CB 0.919 30.614 29.700 -0.008 0.000 1.187 35 E HN 0.116 nan 8.360 nan 0.000 0.416 36 T N 1.685 116.226 114.554 -0.022 0.000 2.793 36 T HA 0.407 4.758 4.350 0.001 0.000 0.289 36 T C 1.141 175.817 174.700 -0.040 0.000 0.956 36 T CA 0.657 62.735 62.100 -0.038 0.000 1.177 36 T CB 0.624 69.464 68.868 -0.047 0.000 0.897 36 T HN 0.818 nan 8.240 nan 0.000 0.533 37 A N 2.977 125.770 122.820 -0.044 0.000 2.140 37 A HA 0.733 5.054 4.320 0.001 0.000 0.209 37 A C 0.991 178.524 177.584 -0.086 0.000 1.181 37 A CA 0.418 52.429 52.037 -0.044 0.000 0.824 37 A CB 0.404 19.399 19.000 -0.008 0.000 0.879 37 A HN 0.961 nan 8.150 nan 0.000 0.480 38 A N -1.662 121.065 122.820 -0.154 0.000 2.605 38 A HA 0.647 4.968 4.320 0.001 0.000 0.294 38 A C -0.880 176.428 177.584 -0.460 0.000 1.062 38 A CA -0.221 51.648 52.037 -0.280 0.000 0.682 38 A CB 0.706 19.519 19.000 -0.312 0.000 1.278 38 A HN 0.206 nan 8.150 nan 0.000 0.410 39 T N 1.365 115.607 114.554 -0.520 0.000 2.991 39 T HA 0.647 4.998 4.350 0.001 0.000 0.303 39 T C -1.454 173.018 174.700 -0.380 0.000 1.015 39 T CA -0.107 61.716 62.100 -0.462 0.000 1.007 39 T CB 0.476 69.233 68.868 -0.185 0.000 1.034 39 T HN 0.431 nan 8.240 nan 0.000 0.446 40 F N 1.103 121.051 119.950 -0.003 0.000 2.495 40 F HA 0.753 5.281 4.527 0.001 0.000 0.327 40 F C 0.506 176.305 175.800 -0.003 0.000 1.103 40 F CA -1.223 56.771 58.000 -0.010 0.000 0.949 40 F CB 2.059 41.046 39.000 -0.022 0.000 1.142 40 F HN 0.366 nan 8.300 nan 0.000 0.457 41 S N 0.940 116.748 115.700 0.181 0.000 2.672 41 S HA 0.869 5.340 4.470 0.001 0.000 0.291 41 S C -0.285 174.363 174.600 0.081 0.000 1.145 41 S CA -0.861 57.400 58.200 0.101 0.000 1.013 41 S CB 1.784 65.020 63.200 0.062 0.000 1.017 41 S HN 1.101 nan 8.310 nan 0.000 0.487 42 G N 1.544 110.384 108.800 0.067 0.000 2.601 42 G HA2 0.574 4.535 3.960 0.001 0.000 0.291 42 G HA3 0.574 4.535 3.960 0.001 0.000 0.291 42 G C -2.308 172.617 174.900 0.042 0.000 1.456 42 G CA -0.445 44.683 45.100 0.047 0.000 0.804 42 G HN 0.429 nan 8.290 nan 0.000 0.499 43 Q N 0.079 119.899 119.800 0.034 0.000 2.337 43 Q HA 0.755 5.096 4.340 0.001 0.000 0.270 43 Q C -1.166 174.853 176.000 0.031 0.000 1.043 43 Q CA -0.684 55.138 55.803 0.031 0.000 0.794 43 Q CB 1.951 30.703 28.738 0.024 0.000 1.281 43 Q HN 0.997 nan 8.270 nan 0.000 0.446 44 S N 1.247 116.968 115.700 0.035 0.000 2.580 44 S HA 0.390 4.861 4.470 0.001 0.000 0.281 44 S C -0.409 174.213 174.600 0.036 0.000 1.129 44 S CA 0.225 58.446 58.200 0.035 0.000 0.862 44 S CB 0.852 64.078 63.200 0.044 0.000 1.090 44 S HN 0.678 nan 8.310 nan 0.000 0.451 45 T N 0.219 114.790 114.554 0.029 0.000 3.084 45 T HA 0.379 4.729 4.350 0.001 0.000 0.270 45 T C 0.094 174.808 174.700 0.023 0.000 1.008 45 T CA -0.325 61.789 62.100 0.024 0.000 0.900 45 T CB -0.276 68.601 68.868 0.016 0.000 1.084 45 T HN 0.441 nan 8.240 nan 0.000 0.538 46 N N 2.282 120.999 118.700 0.029 0.000 2.416 46 N HA 0.210 4.951 4.740 0.001 0.000 0.267 46 N C -0.048 175.484 175.510 0.036 0.000 1.294 46 N CA -0.178 52.886 53.050 0.024 0.000 0.891 46 N CB 0.424 38.922 38.487 0.019 0.000 1.238 46 N HN 0.342 nan 8.380 nan 0.000 0.508 47 N N 0.574 119.308 118.700 0.056 0.000 2.747 47 N HA -0.201 4.540 4.740 0.001 0.000 0.249 47 N C -0.444 175.176 175.510 0.184 0.000 1.107 47 N CA 0.639 53.748 53.050 0.099 0.000 0.707 47 N CB -0.973 37.510 38.487 -0.006 0.000 1.054 47 N HN 0.458 nan 8.380 nan 0.000 0.555 48 A N -0.565 122.335 122.820 0.134 0.000 2.462 48 A HA 0.400 4.720 4.320 0.001 0.000 0.243 48 A C 0.645 178.301 177.584 0.119 0.000 1.076 48 A CA -0.073 52.029 52.037 0.110 0.000 0.773 48 A CB 0.642 19.674 19.000 0.054 0.000 1.010 48 A HN 0.288 nan 8.150 nan 0.000 0.493 49 V N 4.852 124.799 119.914 0.054 0.000 2.326 49 V HA 0.010 4.130 4.120 0.001 0.000 0.249 49 V C 1.360 177.337 176.094 -0.195 0.000 1.114 49 V CA 0.595 62.809 62.300 -0.142 0.000 1.028 49 V CB -0.453 31.275 31.823 -0.159 0.000 1.170 49 V HN 0.783 nan 8.190 nan 0.000 0.494 50 I N 1.508 121.956 120.570 -0.203 0.000 3.444 50 I HA 0.475 4.646 4.170 0.001 0.000 0.287 50 I C 0.811 176.707 176.117 -0.367 0.000 1.302 50 I CA 0.477 61.678 61.300 -0.165 0.000 1.368 50 I CB -0.194 37.784 38.000 -0.036 0.000 1.048 50 I HN 0.578 nan 8.210 nan 0.000 0.487 51 G N 0.056 108.431 108.800 -0.707 0.000 2.405 51 G HA2 0.405 4.366 3.960 0.001 0.000 0.303 51 G HA3 0.405 4.366 3.960 0.001 0.000 0.303 51 G C -1.229 172.919 174.900 -1.253 0.000 1.644 51 G CA -0.216 44.056 45.100 -1.380 0.000 0.899 51 G HN 0.074 nan 8.290 nan 0.000 0.667 52 T N 0.483 114.567 114.554 -0.783 0.000 3.295 52 T HA 0.667 5.018 4.350 0.001 0.000 0.331 52 T C -0.926 173.688 174.700 -0.143 0.000 1.142 52 T CA -0.323 61.550 62.100 -0.378 0.000 1.078 52 T CB 1.276 69.985 68.868 -0.266 0.000 1.150 52 T HN 0.743 nan 8.240 nan 0.000 0.465 53 Q N 1.855 121.647 119.800 -0.014 0.000 2.565 53 Q HA 0.685 5.026 4.340 0.001 0.000 0.294 53 Q C -1.464 174.486 176.000 -0.083 0.000 1.005 53 Q CA -1.172 54.630 55.803 -0.003 0.000 0.771 53 Q CB 2.834 31.622 28.738 0.084 0.000 1.486 53 Q HN 0.464 nan 8.270 nan 0.000 0.422 54 V N 2.317 122.156 119.914 -0.125 0.000 2.357 54 V HA 0.466 4.587 4.120 0.001 0.000 0.284 54 V C -0.496 175.415 176.094 -0.305 0.000 1.018 54 V CA -0.342 61.829 62.300 -0.216 0.000 0.841 54 V CB 0.921 32.666 31.823 -0.129 0.000 0.991 54 V HN 0.504 nan 8.190 nan 0.000 0.437 55 L N 3.698 124.549 121.223 -0.620 0.000 2.286 55 L HA 0.663 5.003 4.340 0.001 0.000 0.265 55 L C -0.108 176.448 176.870 -0.523 0.000 1.012 55 L CA -0.789 53.708 54.840 -0.571 0.000 0.818 55 L CB 1.971 43.648 42.059 -0.637 0.000 1.337 55 L HN 0.506 nan 8.230 nan 0.000 0.438 56 N N -0.387 118.214 118.700 -0.166 0.000 2.372 56 N HA 0.101 4.841 4.740 0.001 0.000 0.291 56 N C 0.621 176.257 175.510 0.210 0.000 1.024 56 N CA -0.130 52.935 53.050 0.024 0.000 0.873 56 N CB 1.993 40.480 38.487 -0.001 0.000 1.206 56 N HN 0.670 nan 8.380 nan 0.000 0.486 57 S N 1.967 117.837 115.700 0.284 0.000 2.493 57 S HA 0.035 4.506 4.470 0.001 0.000 0.243 57 S C 1.175 175.800 174.600 0.042 0.000 0.991 57 S CA 0.597 58.880 58.200 0.137 0.000 0.957 57 S CB -0.821 62.315 63.200 -0.106 0.000 0.756 57 S HN 1.044 nan 8.310 nan 0.000 0.521 58 G N 1.098 109.921 108.800 0.038 0.000 2.804 58 G HA2 -0.273 3.688 3.960 0.001 0.000 0.230 58 G HA3 -0.273 3.688 3.960 0.001 0.000 0.230 58 G C 0.689 175.583 174.900 -0.009 0.000 1.386 58 G CA 0.491 45.598 45.100 0.012 0.000 0.875 58 G HN 1.220 nan 8.290 nan 0.000 0.557 59 S N -0.910 114.784 115.700 -0.009 0.000 2.399 59 S HA -0.116 4.355 4.470 0.001 0.000 0.231 59 S C 2.645 177.232 174.600 -0.021 0.000 1.022 59 S CA 2.451 60.643 58.200 -0.014 0.000 0.983 59 S CB -0.574 62.620 63.200 -0.010 0.000 0.803 59 S HN 2.249 nan 8.310 nan 0.000 0.480 60 S N 1.171 116.857 115.700 -0.023 0.000 2.377 60 S HA 0.332 4.803 4.470 0.001 0.000 0.223 60 S C 1.982 176.553 174.600 -0.048 0.000 1.030 60 S CA 0.903 59.085 58.200 -0.029 0.000 0.970 60 S CB -1.285 61.900 63.200 -0.025 0.000 0.830 60 S HN 1.599 nan 8.310 nan 0.000 0.473 61 G N 0.502 109.264 108.800 -0.063 0.000 2.179 61 G HA2 -0.108 3.852 3.960 0.001 0.000 0.260 61 G HA3 -0.108 3.852 3.960 0.001 0.000 0.260 61 G C 0.152 174.970 174.900 -0.136 0.000 0.977 61 G CA 0.474 45.504 45.100 -0.116 0.000 0.641 61 G HN 1.161 nan 8.290 nan 0.000 0.533 62 K N 0.341 120.690 120.400 -0.086 0.000 2.285 62 K HA 0.777 5.097 4.320 0.001 0.000 0.286 62 K C -0.019 176.538 176.600 -0.070 0.000 1.072 62 K CA 0.158 56.401 56.287 -0.074 0.000 0.913 62 K CB 1.631 34.102 32.500 -0.047 0.000 1.067 62 K HN 1.030 nan 8.250 nan 0.000 0.479 63 V N 3.061 122.926 119.914 -0.082 0.000 2.495 63 V HA 0.500 4.620 4.120 0.001 0.000 0.298 63 V C -0.180 175.935 176.094 0.034 0.000 1.031 63 V CA -0.772 61.503 62.300 -0.042 0.000 0.871 63 V CB 1.436 33.143 31.823 -0.193 0.000 0.988 63 V HN 0.954 nan 8.190 nan 0.000 0.432 64 Q N 3.200 123.025 119.800 0.042 0.000 2.347 64 Q HA 0.707 5.047 4.340 0.001 0.000 0.271 64 Q C -1.958 174.082 176.000 0.068 0.000 1.064 64 Q CA -0.516 55.300 55.803 0.021 0.000 0.800 64 Q CB 2.529 31.253 28.738 -0.023 0.000 1.304 64 Q HN 0.567 nan 8.270 nan 0.000 0.438 65 V N 4.005 123.971 119.914 0.087 0.000 2.398 65 V HA 0.397 4.517 4.120 0.001 0.000 0.286 65 V C -0.600 175.533 176.094 0.065 0.000 1.026 65 V CA -0.510 61.858 62.300 0.113 0.000 0.868 65 V CB 1.596 33.543 31.823 0.206 0.000 0.982 65 V HN 0.799 nan 8.190 nan 0.000 0.443 66 Q N 3.217 123.045 119.800 0.046 0.000 2.353 66 Q HA 0.765 5.105 4.340 0.001 0.000 0.268 66 Q C -1.519 174.505 176.000 0.040 0.000 1.045 66 Q CA -0.723 55.099 55.803 0.032 0.000 0.811 66 Q CB 3.081 31.825 28.738 0.009 0.000 1.305 66 Q HN 0.552 nan 8.270 nan 0.000 0.447 67 V N 1.565 121.507 119.914 0.046 0.000 2.638 67 V HA 0.637 4.758 4.120 0.001 0.000 0.306 67 V C -0.653 175.461 176.094 0.033 0.000 1.052 67 V CA -0.572 61.758 62.300 0.049 0.000 0.885 67 V CB 1.846 33.712 31.823 0.072 0.000 0.999 67 V HN 0.922 nan 8.190 nan 0.000 0.424 68 S N 3.040 118.756 115.700 0.026 0.000 2.564 68 S HA 0.836 5.307 4.470 0.001 0.000 0.274 68 S C -1.255 173.355 174.600 0.017 0.000 1.124 68 S CA -0.819 57.391 58.200 0.017 0.000 0.869 68 S CB 2.138 65.344 63.200 0.011 0.000 1.105 68 S HN 0.430 nan 8.310 nan 0.000 0.472 69 V N 2.538 122.458 119.914 0.011 0.000 2.349 69 V HA 0.485 4.606 4.120 0.001 0.000 0.284 69 V C 0.024 176.122 176.094 0.007 0.000 1.014 69 V CA -0.698 61.609 62.300 0.010 0.000 0.826 69 V CB 0.033 31.859 31.823 0.005 0.000 1.009 69 V HN 1.126 nan 8.190 nan 0.000 0.431 70 N N 4.238 122.944 118.700 0.009 0.000 2.727 70 N HA -0.233 4.508 4.740 0.001 0.000 0.251 70 N C 1.139 176.652 175.510 0.004 0.000 1.040 70 N CA 0.399 53.453 53.050 0.006 0.000 0.712 70 N CB -0.767 37.723 38.487 0.005 0.000 0.912 70 N HN 1.303 nan 8.380 nan 0.000 0.545 71 G N -1.188 107.614 108.800 0.004 0.000 2.234 71 G HA2 -0.392 3.568 3.960 0.001 0.000 0.260 71 G HA3 -0.392 3.568 3.960 0.001 0.000 0.260 71 G C 0.046 174.948 174.900 0.003 0.000 0.987 71 G CA 0.514 45.616 45.100 0.002 0.000 0.625 71 G HN 0.567 nan 8.290 nan 0.000 0.532 72 R N 1.106 121.608 120.500 0.003 0.000 2.207 72 R HA 0.607 4.948 4.340 0.001 0.000 0.334 72 R C -2.616 173.687 176.300 0.005 0.000 1.013 72 R CA -1.269 54.832 56.100 0.003 0.000 0.858 72 R CB 0.456 30.757 30.300 0.001 0.000 1.094 72 R HN 0.247 nan 8.270 nan 0.000 0.457 73 P HA 0.141 nan 4.420 nan 0.000 0.267 73 P C -0.725 176.583 177.300 0.012 0.000 1.205 73 P CA 0.344 63.450 63.100 0.011 0.000 0.765 73 P CB 0.798 32.504 31.700 0.011 0.000 0.828 74 S N 1.604 117.315 115.700 0.017 0.000 2.632 74 S HA 0.198 4.668 4.470 0.001 0.000 0.271 74 S C -0.117 174.506 174.600 0.040 0.000 1.260 74 S CA -0.413 57.795 58.200 0.013 0.000 1.010 74 S CB 0.406 63.612 63.200 0.010 0.000 0.965 74 S HN 0.458 nan 8.310 nan 0.000 0.534 75 D N 1.105 121.535 120.400 0.048 0.000 2.308 75 D HA 0.354 4.995 4.640 0.001 0.000 0.251 75 D C -0.772 175.664 176.300 0.226 0.000 1.127 75 D CA -0.100 53.978 54.000 0.131 0.000 0.876 75 D CB 0.353 41.261 40.800 0.180 0.000 1.176 75 D HN 0.274 nan 8.370 nan 0.000 0.446 76 L N 3.255 124.590 121.223 0.187 0.000 2.334 76 L HA 0.632 4.973 4.340 0.001 0.000 0.272 76 L C -0.324 176.631 176.870 0.142 0.000 1.020 76 L CA -1.304 53.648 54.840 0.187 0.000 0.812 76 L CB 1.660 43.782 42.059 0.106 0.000 1.264 76 L HN 0.284 nan 8.230 nan 0.000 0.439 77 V N -0.719 119.273 119.914 0.130 0.000 2.789 77 V HA 0.963 5.083 4.120 0.001 0.000 0.311 77 V C -0.389 175.759 176.094 0.091 0.000 1.073 77 V CA -0.367 61.944 62.300 0.018 0.000 0.921 77 V CB 1.613 33.356 31.823 -0.133 0.000 1.009 77 V HN 0.931 nan 8.190 nan 0.000 0.426 78 S N 1.798 117.550 115.700 0.087 0.000 2.611 78 S HA 1.032 5.502 4.470 0.001 0.000 0.268 78 S C -0.587 174.132 174.600 0.198 0.000 1.156 78 S CA -0.264 58.056 58.200 0.200 0.000 0.817 78 S CB 1.430 64.787 63.200 0.262 0.000 1.122 78 S HN 2.748 nan 8.310 nan 0.000 0.466 79 A N 0.286 123.295 122.820 0.315 0.000 2.549 79 A HA 0.754 5.074 4.320 0.001 0.000 0.291 79 A C -1.874 175.861 177.584 0.252 0.000 1.034 79 A CA -0.624 51.564 52.037 0.251 0.000 0.655 79 A CB 1.239 20.313 19.000 0.122 0.000 1.299 79 A HN 0.997 nan 8.150 nan 0.000 0.427 80 Q N 0.430 120.343 119.800 0.187 0.000 2.356 80 Q HA 0.670 5.010 4.340 0.001 0.000 0.270 80 Q C -1.953 174.081 176.000 0.056 0.000 1.058 80 Q CA -0.638 55.220 55.803 0.092 0.000 0.802 80 Q CB 2.247 31.073 28.738 0.148 0.000 1.303 80 Q HN 1.260 nan 8.270 nan 0.000 0.444 81 V N 5.526 125.458 119.914 0.029 0.000 2.680 81 V HA 0.643 4.764 4.120 0.001 0.000 0.309 81 V C -1.260 174.845 176.094 0.019 0.000 1.052 81 V CA -0.629 61.682 62.300 0.019 0.000 0.908 81 V CB 1.893 33.708 31.823 -0.014 0.000 1.001 81 V HN 0.810 nan 8.190 nan 0.000 0.431 82 I N 6.728 127.298 120.570 -0.001 0.000 2.466 82 I HA 0.458 4.629 4.170 0.001 0.000 0.289 82 I C -0.784 175.333 176.117 0.000 0.000 1.026 82 I CA -0.546 60.738 61.300 -0.026 0.000 1.078 82 I CB 1.877 39.849 38.000 -0.047 0.000 1.249 82 I HN 0.373 nan 8.210 nan 0.000 0.429 83 L N 4.530 125.766 121.223 0.021 0.000 2.325 83 L HA 0.363 4.703 4.340 0.001 0.000 0.278 83 L C 1.082 177.953 176.870 0.002 0.000 1.023 83 L CA -0.555 54.297 54.840 0.020 0.000 0.811 83 L CB 1.641 43.736 42.059 0.059 0.000 1.249 83 L HN 0.724 nan 8.230 nan 0.000 0.431 84 T N 2.067 116.621 114.554 -0.001 0.000 3.799 84 T HA -0.272 4.079 4.350 0.001 0.000 0.358 84 T C 0.985 175.680 174.700 -0.008 0.000 0.759 84 T CA 1.251 63.349 62.100 -0.004 0.000 1.869 84 T CB -1.257 67.610 68.868 -0.001 0.000 1.837 84 T HN 0.907 nan 8.240 nan 0.000 0.762 85 N N -0.355 118.339 118.700 -0.011 0.000 2.681 85 N HA -0.202 4.539 4.740 0.001 0.000 0.250 85 N C 0.426 175.924 175.510 -0.020 0.000 1.133 85 N CA 2.088 55.131 53.050 -0.011 0.000 0.732 85 N CB -0.475 38.012 38.487 -0.001 0.000 1.107 85 N HN 0.808 nan 8.380 nan 0.000 0.559 86 E N -1.175 119.000 120.200 -0.041 0.000 2.661 86 E HA 0.113 4.463 4.350 0.001 0.000 0.202 86 E C -0.583 175.935 176.600 -0.136 0.000 0.911 86 E CA -0.166 56.199 56.400 -0.058 0.000 1.581 86 E CB -0.092 29.589 29.700 -0.031 0.000 1.667 86 E HN 0.244 nan 8.360 nan 0.000 0.911 87 L N 3.312 124.452 121.223 -0.139 0.000 2.260 87 L HA 0.402 4.743 4.340 0.001 0.000 0.289 87 L C -1.162 175.488 176.870 -0.367 0.000 1.057 87 L CA -0.156 54.538 54.840 -0.242 0.000 0.811 87 L CB 0.602 42.614 42.059 -0.079 0.000 1.184 87 L HN -0.095 nan 8.230 nan 0.000 0.429 88 N N 4.853 123.071 118.700 -0.804 0.000 2.443 88 N HA 0.617 5.358 4.740 0.001 0.000 0.295 88 N C -1.545 173.315 175.510 -1.084 0.000 1.076 88 N CA -0.018 52.409 53.050 -1.037 0.000 0.919 88 N CB 1.091 38.336 38.487 -2.071 0.000 1.176 88 N HN 0.315 nan 8.380 nan 0.000 0.487 89 F N 0.594 120.236 119.950 -0.513 0.000 2.536 89 F HA 0.609 5.136 4.527 0.001 0.000 0.322 89 F C -0.195 175.444 175.800 -0.268 0.000 1.144 89 F CA -1.100 56.725 58.000 -0.293 0.000 0.924 89 F CB 1.595 40.496 39.000 -0.165 0.000 1.181 89 F HN 0.403 nan 8.300 nan 0.000 0.438 90 A N 5.379 128.125 122.820 -0.124 0.000 2.258 90 A HA 0.832 5.153 4.320 0.001 0.000 0.316 90 A C -0.983 176.445 177.584 -0.260 0.000 1.279 90 A CA -0.521 51.214 52.037 -0.504 0.000 0.876 90 A CB 0.357 18.704 19.000 -1.088 0.000 1.170 90 A HN 0.782 nan 8.150 nan 0.000 0.520 91 L N 2.961 124.143 121.223 -0.069 0.000 2.317 91 L HA 0.719 5.060 4.340 0.001 0.000 0.281 91 L C -0.737 176.288 176.870 0.259 0.000 1.024 91 L CA -0.902 54.009 54.840 0.118 0.000 0.810 91 L CB 1.783 43.905 42.059 0.106 0.000 1.240 91 L HN 0.388 nan 8.230 nan 0.000 0.427 92 V N 1.230 121.297 119.914 0.254 0.000 2.760 92 V HA 0.794 4.915 4.120 0.001 0.000 0.309 92 V C 0.163 176.392 176.094 0.225 0.000 1.077 92 V CA -0.492 61.972 62.300 0.275 0.000 0.910 92 V CB 1.931 33.940 31.823 0.311 0.000 1.008 92 V HN 0.893 nan 8.190 nan 0.000 0.424 93 G N 1.923 110.852 108.800 0.216 0.000 2.533 93 G HA2 0.824 4.784 3.960 0.001 0.000 0.304 93 G HA3 0.824 4.784 3.960 0.001 0.000 0.304 93 G C -0.775 174.293 174.900 0.281 0.000 1.263 93 G CA -0.378 44.864 45.100 0.237 0.000 0.964 93 G HN 1.058 nan 8.290 nan 0.000 0.479 94 S N -0.625 115.223 115.700 0.247 0.000 2.541 94 S HA 0.677 5.148 4.470 0.001 0.000 0.271 94 S C -1.456 173.098 174.600 -0.078 0.000 1.133 94 S CA -0.871 57.424 58.200 0.158 0.000 0.876 94 S CB 2.559 65.823 63.200 0.106 0.000 1.105 94 S HN 0.681 nan 8.310 nan 0.000 0.470 95 E N 0.809 120.824 120.200 -0.309 0.000 2.191 95 E HA 0.471 4.822 4.350 0.001 0.000 0.263 95 E C -0.630 175.824 176.600 -0.244 0.000 0.881 95 E CA -0.570 55.514 56.400 -0.528 0.000 0.757 95 E CB 1.455 30.378 29.700 -1.295 0.000 1.147 95 E HN 0.727 nan 8.360 nan 0.000 0.414 96 D N 2.238 122.544 120.400 -0.156 0.000 2.398 96 D HA 0.241 4.882 4.640 0.001 0.000 0.210 96 D C 0.780 177.036 176.300 -0.073 0.000 1.094 96 D CA 0.142 54.093 54.000 -0.083 0.000 0.839 96 D CB 0.630 41.404 40.800 -0.044 0.000 0.963 96 D HN 0.390 nan 8.370 nan 0.000 0.506 97 G N -0.246 108.495 108.800 -0.099 0.000 3.291 97 G HA2 0.384 4.344 3.960 0.001 0.000 0.173 97 G HA3 0.384 4.344 3.960 0.001 0.000 0.173 97 G C 0.448 175.309 174.900 -0.065 0.000 1.099 97 G CA 0.068 45.128 45.100 -0.066 0.000 0.794 97 G HN 0.147 nan 8.290 nan 0.000 0.651 98 T N -1.826 112.701 114.554 -0.044 0.000 3.040 98 T HA 0.145 4.495 4.350 0.001 0.000 0.266 98 T C 0.935 175.625 174.700 -0.017 0.000 1.005 98 T CA 1.073 63.157 62.100 -0.025 0.000 0.906 98 T CB 0.402 69.264 68.868 -0.011 0.000 1.082 98 T HN 0.367 nan 8.240 nan 0.000 0.531 99 D N 1.314 121.696 120.400 -0.030 0.000 2.349 99 D HA 0.011 4.651 4.640 0.001 0.000 0.215 99 D C 0.507 176.812 176.300 0.008 0.000 1.016 99 D CA -0.124 53.871 54.000 -0.009 0.000 0.870 99 D CB -0.711 40.083 40.800 -0.010 0.000 0.917 99 D HN 0.273 nan 8.370 nan 0.000 0.524 100 N N 1.359 120.044 118.700 -0.025 0.000 2.735 100 N HA -0.164 4.577 4.740 0.001 0.000 0.248 100 N C -0.104 175.503 175.510 0.161 0.000 1.083 100 N CA 1.229 54.314 53.050 0.059 0.000 0.703 100 N CB -1.315 37.288 38.487 0.194 0.000 1.005 100 N HN 0.609 nan 8.380 nan 0.000 0.550 101 D N -1.331 119.094 120.400 0.041 0.000 2.348 101 D HA -0.093 4.548 4.640 0.001 0.000 0.211 101 D C 0.640 177.046 176.300 0.176 0.000 0.998 101 D CA 0.075 54.135 54.000 0.100 0.000 0.873 101 D CB -0.417 40.407 40.800 0.040 0.000 0.925 101 D HN 0.484 nan 8.370 nan 0.000 0.524 102 Y N 0.658 120.976 120.300 0.029 0.000 3.617 102 Y HA -0.301 4.250 4.550 0.001 0.000 0.215 102 Y C 0.845 176.774 175.900 0.049 0.000 1.178 102 Y CA 0.872 58.995 58.100 0.039 0.000 1.517 102 Y CB -2.261 36.222 38.460 0.038 0.000 1.457 102 Y HN 0.365 nan 8.280 nan 0.000 0.615 103 N N -2.115 116.640 118.700 0.092 0.000 2.171 103 N HA 0.012 4.753 4.740 0.001 0.000 0.212 103 N C 0.811 176.365 175.510 0.073 0.000 1.184 103 N CA 0.674 53.778 53.050 0.092 0.000 0.888 103 N CB 0.029 38.554 38.487 0.064 0.000 1.038 103 N HN 0.230 nan 8.380 nan 0.000 0.517 104 D N 1.351 121.770 120.400 0.032 0.000 2.191 104 D HA -0.126 4.515 4.640 0.001 0.000 0.195 104 D C 0.118 176.458 176.300 0.066 0.000 1.003 104 D CA 1.707 55.722 54.000 0.026 0.000 0.867 104 D CB 0.050 40.840 40.800 -0.017 0.000 0.926 104 D HN 0.543 nan 8.370 nan 0.000 0.450 105 A N 0.244 123.120 122.820 0.093 0.000 2.476 105 A HA 0.489 4.810 4.320 0.001 0.000 0.280 105 A C -0.891 176.796 177.584 0.173 0.000 1.081 105 A CA -0.611 51.504 52.037 0.130 0.000 0.753 105 A CB 1.640 20.707 19.000 0.112 0.000 1.248 105 A HN -0.083 nan 8.150 nan 0.000 0.424 106 V N 2.746 122.800 119.914 0.234 0.000 2.435 106 V HA 0.626 4.747 4.120 0.001 0.000 0.290 106 V C -0.253 176.037 176.094 0.326 0.000 1.030 106 V CA -0.493 61.980 62.300 0.289 0.000 0.881 106 V CB 1.567 33.580 31.823 0.317 0.000 0.983 106 V HN 0.675 nan 8.190 nan 0.000 0.445 107 V N 5.100 125.179 119.914 0.275 0.000 2.656 107 V HA 0.608 4.728 4.120 0.001 0.000 0.307 107 V C -0.519 175.724 176.094 0.248 0.000 1.051 107 V CA -0.626 61.815 62.300 0.235 0.000 0.893 107 V CB 2.193 34.154 31.823 0.229 0.000 0.999 107 V HN 0.585 nan 8.190 nan 0.000 0.426 108 V N 5.604 125.658 119.914 0.233 0.000 2.588 108 V HA 0.561 4.681 4.120 0.001 0.000 0.304 108 V C -0.497 175.715 176.094 0.197 0.000 1.042 108 V CA -0.406 62.034 62.300 0.233 0.000 0.877 108 V CB 2.003 34.017 31.823 0.318 0.000 0.996 108 V HN 0.706 nan 8.190 nan 0.000 0.425 109 I N 6.052 126.718 120.570 0.160 0.000 2.406 109 I HA 0.513 4.684 4.170 0.001 0.000 0.290 109 I C -0.607 175.609 176.117 0.165 0.000 0.999 109 I CA -0.403 61.024 61.300 0.210 0.000 1.124 109 I CB 1.826 39.919 38.000 0.154 0.000 1.289 109 I HN 0.778 nan 8.210 nan 0.000 0.441 110 N N 6.552 125.359 118.700 0.178 0.000 2.229 110 N HA 0.581 5.322 4.740 0.001 0.000 0.298 110 N C -1.623 173.996 175.510 0.181 0.000 1.114 110 N CA -0.643 52.356 53.050 -0.085 0.000 0.776 110 N CB 2.554 40.859 38.487 -0.303 0.000 1.501 110 N HN 0.747 nan 8.380 nan 0.000 0.474 111 W N -0.239 120.937 121.300 -0.206 0.000 3.057 111 W HA 0.609 5.270 4.660 0.001 0.000 0.328 111 W C -3.194 173.243 176.519 -0.136 0.000 1.232 111 W CA -1.346 55.940 57.345 -0.097 0.000 1.187 111 W CB 0.329 29.787 29.460 -0.004 0.000 1.417 111 W HN 0.342 nan 8.180 nan 0.000 0.569 112 P HA 0.338 nan 4.420 nan 0.000 0.276 112 P C -0.664 176.702 177.300 0.110 0.000 1.261 112 P CA -0.006 63.235 63.100 0.235 0.000 0.800 112 P CB 1.880 33.682 31.700 0.171 0.000 1.066 113 L N -0.595 120.696 121.223 0.113 0.000 2.421 113 L HA 0.661 5.001 4.340 0.001 0.000 0.267 113 L C 1.136 178.030 176.870 0.039 0.000 1.036 113 L CA -0.451 54.424 54.840 0.060 0.000 0.829 113 L CB 0.539 42.632 42.059 0.056 0.000 1.437 113 L HN 0.741 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