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 2jdm_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NASGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 T N 3.326 117.859 114.554 -0.035 0.000 2.928 2 T HA 0.411 4.772 4.350 0.018 0.000 0.305 2 T C -0.066 174.590 174.700 -0.072 0.000 1.035 2 T CA 0.380 62.449 62.100 -0.051 0.000 1.145 2 T CB 0.186 69.016 68.868 -0.063 0.000 0.963 2 T HN 0.550 nan 8.240 nan 0.000 0.545 3 Q N 0.555 120.307 119.800 -0.080 0.000 2.451 3 Q HA 0.536 4.887 4.340 0.018 0.000 0.281 3 Q C 0.859 176.758 176.000 -0.168 0.000 1.099 3 Q CA -0.453 55.291 55.803 -0.100 0.000 0.806 3 Q CB 2.049 30.771 28.738 -0.027 0.000 1.419 3 Q HN 0.995 nan 8.270 nan 0.000 0.427 4 G N 0.120 108.750 108.800 -0.283 0.000 2.147 4 G HA2 -0.221 3.750 3.960 0.018 0.000 0.244 4 G HA3 -0.221 3.750 3.960 0.018 0.000 0.244 4 G C -0.287 174.203 174.900 -0.683 0.000 1.005 4 G CA 0.323 45.203 45.100 -0.367 0.000 0.713 4 G HN 0.302 nan 8.290 nan 0.000 0.515 5 V N 0.445 119.832 119.914 -0.879 0.000 2.448 5 V HA 0.808 4.939 4.120 0.018 0.000 0.295 5 V C -0.381 175.191 176.094 -0.870 0.000 1.025 5 V CA -0.694 61.208 62.300 -0.664 0.000 0.859 5 V CB 1.248 32.885 31.823 -0.310 0.000 0.988 5 V HN 0.256 nan 8.190 nan 0.000 0.431 6 F N 1.185 121.110 119.950 -0.042 0.000 2.556 6 F HA 0.535 5.067 4.527 0.009 0.000 0.314 6 F C 0.443 176.176 175.800 -0.111 0.000 1.106 6 F CA -0.756 57.217 58.000 -0.045 0.000 0.911 6 F CB 2.075 41.056 39.000 -0.031 0.000 1.190 6 F HN 0.249 nan 8.300 nan 0.000 0.448 7 T N 4.657 119.271 114.554 0.099 0.000 2.738 7 T HA 0.566 4.926 4.350 0.018 0.000 0.298 7 T C -0.246 174.400 174.700 -0.090 0.000 0.962 7 T CA -0.313 61.779 62.100 -0.013 0.000 0.972 7 T CB 0.248 69.120 68.868 0.007 0.000 0.928 7 T HN 0.170 nan 8.240 nan 0.000 0.474 8 L N 5.619 126.665 121.223 -0.295 0.000 2.387 8 L HA 0.534 4.884 4.340 0.018 0.000 0.266 8 L C -1.821 174.862 176.870 -0.312 0.000 1.059 8 L CA -2.319 52.175 54.840 -0.576 0.000 0.801 8 L CB 0.159 41.610 42.059 -1.013 0.000 1.223 8 L HN 0.365 nan 8.230 nan 0.000 0.456 9 P HA 0.080 nan 4.420 nan 0.000 0.267 9 P C -0.991 176.232 177.300 -0.128 0.000 1.200 9 P CA -0.388 62.641 63.100 -0.119 0.000 0.772 9 P CB 0.382 32.055 31.700 -0.045 0.000 0.855 10 A N 3.061 125.841 122.820 -0.067 0.000 2.498 10 A HA 0.076 4.406 4.320 0.018 0.000 0.239 10 A C 0.865 178.427 177.584 -0.037 0.000 1.068 10 A CA -0.114 51.893 52.037 -0.050 0.000 0.766 10 A CB -0.776 18.207 19.000 -0.028 0.000 1.003 10 A HN 0.723 nan 8.150 nan 0.000 0.497 11 N N 0.105 118.790 118.700 -0.025 0.000 2.727 11 N HA -0.131 4.619 4.740 0.018 0.000 0.249 11 N C -0.531 174.977 175.510 -0.003 0.000 1.048 11 N CA 1.648 54.693 53.050 -0.008 0.000 0.714 11 N CB -1.486 36.997 38.487 -0.006 0.000 0.959 11 N HN 0.697 nan 8.380 nan 0.000 0.544 12 T N 0.600 115.152 114.554 -0.003 0.000 2.824 12 T HA 0.367 4.727 4.350 0.018 0.000 0.282 12 T C 0.602 175.340 174.700 0.062 0.000 0.993 12 T CA -0.698 61.407 62.100 0.008 0.000 0.967 12 T CB 1.841 70.680 68.868 -0.049 0.000 0.960 12 T HN 0.076 nan 8.240 nan 0.000 0.441 13 R N 2.048 122.579 120.500 0.051 0.000 2.623 13 R HA 0.482 4.832 4.340 0.018 0.000 0.271 13 R C -0.364 176.028 176.300 0.153 0.000 1.043 13 R CA -0.016 56.100 56.100 0.028 0.000 1.083 13 R CB 0.163 30.461 30.300 -0.004 0.000 0.974 13 R HN 0.652 nan 8.270 nan 0.000 0.436 14 F N -1.837 118.119 119.950 0.010 0.000 2.613 14 F HA 0.667 5.211 4.527 0.028 0.000 0.310 14 F C -0.152 175.693 175.800 0.075 0.000 1.085 14 F CA -1.396 56.645 58.000 0.069 0.000 0.945 14 F CB 1.172 40.183 39.000 0.019 0.000 1.298 14 F HN 0.487 nan 8.300 nan 0.000 0.455 15 G N 0.876 109.837 108.800 0.269 0.000 2.400 15 G HA2 0.551 4.522 3.960 0.018 0.000 0.301 15 G HA3 0.551 4.522 3.960 0.018 0.000 0.301 15 G C -1.792 173.293 174.900 0.309 0.000 1.154 15 G CA -0.942 44.254 45.100 0.161 0.000 0.852 15 G HN 1.088 nan 8.290 nan 0.000 0.511 16 V N 1.404 121.457 119.914 0.233 0.000 2.623 16 V HA 0.808 4.939 4.120 0.018 0.000 0.304 16 V C -0.633 175.604 176.094 0.238 0.000 1.054 16 V CA -0.363 62.128 62.300 0.319 0.000 0.882 16 V CB 2.149 34.226 31.823 0.424 0.000 1.002 16 V HN 0.856 nan 8.190 nan 0.000 0.424 17 T N 5.848 120.491 114.554 0.149 0.000 2.916 17 T HA 0.845 5.206 4.350 0.018 0.000 0.298 17 T C -0.599 174.003 174.700 -0.163 0.000 1.031 17 T CA -0.056 61.969 62.100 -0.124 0.000 0.993 17 T CB 1.650 70.410 68.868 -0.180 0.000 1.045 17 T HN 1.205 nan 8.240 nan 0.000 0.454 18 A N 2.595 125.184 122.820 -0.385 0.000 2.386 18 A HA 0.932 5.263 4.320 0.018 0.000 0.311 18 A C -1.457 175.832 177.584 -0.492 0.000 1.068 18 A CA -0.689 51.221 52.037 -0.212 0.000 0.743 18 A CB 0.855 19.938 19.000 0.139 0.000 1.258 18 A HN 0.672 nan 8.150 nan 0.000 0.429 19 F N 0.515 120.496 119.950 0.052 0.000 2.561 19 F HA 0.751 5.287 4.527 0.016 0.000 0.321 19 F C 0.564 176.390 175.800 0.043 0.000 1.065 19 F CA -0.516 57.502 58.000 0.030 0.000 0.934 19 F CB 2.420 41.438 39.000 0.029 0.000 1.215 19 F HN 0.721 nan 8.300 nan 0.000 0.471 20 A N 1.554 124.498 122.820 0.208 0.000 2.350 20 A HA 0.728 5.058 4.320 0.018 0.000 0.324 20 A C -0.845 176.803 177.584 0.108 0.000 1.118 20 A CA -0.672 51.443 52.037 0.131 0.000 0.783 20 A CB 0.851 19.902 19.000 0.084 0.000 1.236 20 A HN 0.800 nan 8.150 nan 0.000 0.457 21 N N 0.755 119.502 118.700 0.078 0.000 2.697 21 N HA 0.508 5.258 4.740 0.018 0.000 0.253 21 N C -1.024 174.505 175.510 0.032 0.000 1.604 21 N CA 0.257 53.337 53.050 0.051 0.000 0.772 21 N CB 1.526 40.039 38.487 0.044 0.000 1.267 21 N HN 0.978 nan 8.380 nan 0.000 0.510 22 A N -0.274 122.563 122.820 0.029 0.000 2.586 22 A HA 0.468 4.798 4.320 0.018 0.000 0.291 22 A C 0.756 178.349 177.584 0.015 0.000 1.062 22 A CA -0.383 51.664 52.037 0.016 0.000 0.666 22 A CB 0.373 19.380 19.000 0.012 0.000 1.281 22 A HN 0.155 nan 8.150 nan 0.000 0.421 23 S N 0.109 115.814 115.700 0.008 0.000 2.406 23 S HA 0.239 4.719 4.470 0.018 0.000 0.228 23 S C 1.094 175.700 174.600 0.010 0.000 1.020 23 S CA 1.018 59.223 58.200 0.008 0.000 0.965 23 S CB -0.441 62.762 63.200 0.004 0.000 0.798 23 S HN 1.883 nan 8.310 nan 0.000 0.488 24 G N 0.985 109.790 108.800 0.010 0.000 2.425 24 G HA2 0.478 4.449 3.960 0.018 0.000 0.302 24 G HA3 0.478 4.449 3.960 0.018 0.000 0.302 24 G C -0.589 174.322 174.900 0.019 0.000 1.159 24 G CA -0.614 44.493 45.100 0.012 0.000 0.865 24 G HN 0.201 nan 8.290 nan 0.000 0.515 25 T N 2.616 117.182 114.554 0.020 0.000 2.867 25 T HA 0.105 4.465 4.350 0.018 0.000 0.297 25 T C 0.222 174.941 174.700 0.032 0.000 0.989 25 T CA 0.236 62.352 62.100 0.027 0.000 1.159 25 T CB 0.521 69.403 68.868 0.024 0.000 0.928 25 T HN 0.367 nan 8.240 nan 0.000 0.538 26 Q N 2.616 122.442 119.800 0.043 0.000 2.243 26 Q HA 0.337 4.687 4.340 0.018 0.000 0.252 26 Q C -0.123 175.915 176.000 0.063 0.000 0.909 26 Q CA -0.134 55.701 55.803 0.053 0.000 0.922 26 Q CB 1.435 30.214 28.738 0.069 0.000 1.215 26 Q HN 0.527 nan 8.270 nan 0.000 0.427 27 T N 1.953 116.540 114.554 0.055 0.000 2.772 27 T HA 0.433 4.794 4.350 0.018 0.000 0.288 27 T C -0.308 174.425 174.700 0.055 0.000 0.994 27 T CA -0.426 61.707 62.100 0.055 0.000 0.951 27 T CB 1.006 69.894 68.868 0.033 0.000 0.933 27 T HN 0.211 nan 8.240 nan 0.000 0.447 28 V N 5.135 125.090 119.914 0.068 0.000 2.384 28 V HA 0.413 4.543 4.120 0.018 0.000 0.287 28 V C -0.068 175.980 176.094 -0.077 0.000 1.020 28 V CA -0.934 61.392 62.300 0.044 0.000 0.850 28 V CB 1.263 33.178 31.823 0.152 0.000 0.987 28 V HN 0.842 nan 8.190 nan 0.000 0.436 29 N N 3.148 121.809 118.700 -0.065 0.000 2.392 29 N HA 0.645 5.396 4.740 0.018 0.000 0.283 29 N C -1.186 174.272 175.510 -0.086 0.000 1.003 29 N CA -0.600 52.388 53.050 -0.103 0.000 0.892 29 N CB 2.508 40.963 38.487 -0.053 0.000 1.193 29 N HN 0.411 nan 8.380 nan 0.000 0.487 30 V N 3.199 123.035 119.914 -0.131 0.000 2.384 30 V HA 0.410 4.540 4.120 0.018 0.000 0.287 30 V C -0.584 175.503 176.094 -0.011 0.000 1.020 30 V CA -0.706 61.569 62.300 -0.041 0.000 0.850 30 V CB 1.012 32.811 31.823 -0.039 0.000 0.987 30 V HN 0.457 nan 8.190 nan 0.000 0.436 31 L N 5.823 127.059 121.223 0.023 0.000 2.322 31 L HA 0.690 5.041 4.340 0.018 0.000 0.281 31 L C -0.217 176.679 176.870 0.045 0.000 1.014 31 L CA -0.265 54.585 54.840 0.017 0.000 0.815 31 L CB 1.935 43.994 42.059 -0.001 0.000 1.247 31 L HN 0.381 nan 8.230 nan 0.000 0.421 32 V N 3.293 123.233 119.914 0.045 0.000 2.540 32 V HA 0.348 4.479 4.120 0.018 0.000 0.302 32 V C 0.020 176.126 176.094 0.020 0.000 1.035 32 V CA -0.988 61.345 62.300 0.056 0.000 0.873 32 V CB 1.692 33.580 31.823 0.108 0.000 0.992 32 V HN 0.983 nan 8.190 nan 0.000 0.428 33 N N 4.710 123.414 118.700 0.005 0.000 2.707 33 N HA -0.306 4.445 4.740 0.018 0.000 0.253 33 N C 0.320 175.826 175.510 -0.007 0.000 0.998 33 N CA 0.856 53.902 53.050 -0.006 0.000 0.751 33 N CB -1.262 37.222 38.487 -0.005 0.000 0.920 33 N HN 0.973 nan 8.380 nan 0.000 0.539 34 N N -1.962 116.733 118.700 -0.009 0.000 2.753 34 N HA -0.152 4.599 4.740 0.018 0.000 0.251 34 N C -1.062 174.442 175.510 -0.010 0.000 1.097 34 N CA 1.528 54.571 53.050 -0.012 0.000 0.786 34 N CB -0.557 37.921 38.487 -0.015 0.000 1.137 34 N HN 0.690 nan 8.380 nan 0.000 0.566 35 E N 0.559 120.756 120.200 -0.006 0.000 2.222 35 E HA 0.294 4.655 4.350 0.018 0.000 0.267 35 E C -0.179 176.415 176.600 -0.009 0.000 0.884 35 E CA -0.375 56.020 56.400 -0.008 0.000 0.764 35 E CB 1.354 31.050 29.700 -0.007 0.000 1.169 35 E HN -0.065 nan 8.360 nan 0.000 0.413 36 T N 1.987 116.531 114.554 -0.017 0.000 2.829 36 T HA 0.203 4.564 4.350 0.018 0.000 0.293 36 T C 0.874 175.555 174.700 -0.032 0.000 0.970 36 T CA 0.357 62.440 62.100 -0.029 0.000 1.168 36 T CB 0.580 69.427 68.868 -0.036 0.000 0.911 36 T HN 0.557 nan 8.240 nan 0.000 0.535 37 A N 2.860 125.658 122.820 -0.037 0.000 2.127 37 A HA 0.739 5.070 4.320 0.018 0.000 0.204 37 A C 0.957 178.493 177.584 -0.080 0.000 1.243 37 A CA 0.337 52.350 52.037 -0.040 0.000 0.887 37 A CB 0.478 19.472 19.000 -0.010 0.000 0.933 37 A HN 0.932 nan 8.150 nan 0.000 0.479 38 A N -1.170 121.568 122.820 -0.138 0.000 2.574 38 A HA 0.664 4.995 4.320 0.018 0.000 0.297 38 A C -0.838 176.521 177.584 -0.374 0.000 1.062 38 A CA -0.268 51.616 52.037 -0.254 0.000 0.686 38 A CB 0.974 19.767 19.000 -0.344 0.000 1.285 38 A HN 0.131 nan 8.150 nan 0.000 0.403 39 T N 1.741 116.076 114.554 -0.365 0.000 2.928 39 T HA 0.656 5.017 4.350 0.018 0.000 0.296 39 T C -1.419 173.182 174.700 -0.165 0.000 1.000 39 T CA -0.072 61.855 62.100 -0.288 0.000 0.989 39 T CB 0.422 69.229 68.868 -0.101 0.000 1.005 39 T HN 0.365 nan 8.240 nan 0.000 0.442 40 F N 1.352 121.306 119.950 0.006 0.000 2.495 40 F HA 0.740 5.278 4.527 0.017 0.000 0.327 40 F C 0.533 176.334 175.800 0.002 0.000 1.103 40 F CA -1.296 56.702 58.000 -0.003 0.000 0.949 40 F CB 2.013 41.006 39.000 -0.013 0.000 1.142 40 F HN 0.376 nan 8.300 nan 0.000 0.457 41 S N 0.789 116.604 115.700 0.192 0.000 2.571 41 S HA 0.917 5.397 4.470 0.018 0.000 0.284 41 S C -0.290 174.354 174.600 0.073 0.000 1.128 41 S CA -0.878 57.386 58.200 0.107 0.000 0.970 41 S CB 2.079 65.322 63.200 0.071 0.000 1.039 41 S HN 1.093 nan 8.310 nan 0.000 0.485 42 G N 1.298 110.132 108.800 0.058 0.000 2.489 42 G HA2 0.543 4.514 3.960 0.018 0.000 0.291 42 G HA3 0.543 4.514 3.960 0.018 0.000 0.291 42 G C -2.423 172.498 174.900 0.036 0.000 1.487 42 G CA -0.460 44.662 45.100 0.036 0.000 0.795 42 G HN 0.473 nan 8.290 nan 0.000 0.513 43 Q N 0.021 119.838 119.800 0.029 0.000 2.323 43 Q HA 0.729 5.080 4.340 0.018 0.000 0.271 43 Q C -1.416 174.601 176.000 0.029 0.000 1.048 43 Q CA -0.687 55.133 55.803 0.029 0.000 0.792 43 Q CB 2.029 30.781 28.738 0.023 0.000 1.280 43 Q HN 0.942 nan 8.270 nan 0.000 0.441 44 S N 1.254 116.975 115.700 0.035 0.000 2.542 44 S HA 0.401 4.882 4.470 0.018 0.000 0.276 44 S C -0.192 174.430 174.600 0.037 0.000 1.148 44 S CA 0.050 58.272 58.200 0.037 0.000 0.886 44 S CB 1.123 64.352 63.200 0.049 0.000 1.109 44 S HN 0.652 nan 8.310 nan 0.000 0.458 45 T N 0.697 115.268 114.554 0.029 0.000 3.145 45 T HA 0.343 4.703 4.350 0.018 0.000 0.255 45 T C 0.236 174.951 174.700 0.026 0.000 1.039 45 T CA -0.250 61.866 62.100 0.026 0.000 0.928 45 T CB -0.334 68.545 68.868 0.017 0.000 1.029 45 T HN 0.435 nan 8.240 nan 0.000 0.554 46 N N 2.059 120.779 118.700 0.033 0.000 2.351 46 N HA 0.202 4.953 4.740 0.018 0.000 0.254 46 N C 0.058 175.596 175.510 0.047 0.000 1.241 46 N CA -0.177 52.892 53.050 0.031 0.000 0.883 46 N CB 0.335 38.838 38.487 0.026 0.000 1.202 46 N HN 0.346 nan 8.380 nan 0.000 0.512 47 N N 0.398 119.139 118.700 0.068 0.000 2.741 47 N HA -0.201 4.549 4.740 0.018 0.000 0.250 47 N C -0.420 175.215 175.510 0.210 0.000 1.115 47 N CA 0.679 53.799 53.050 0.116 0.000 0.724 47 N CB -1.036 37.461 38.487 0.018 0.000 1.090 47 N HN 0.415 nan 8.380 nan 0.000 0.558 48 A N -0.504 122.401 122.820 0.143 0.000 2.498 48 A HA 0.366 4.697 4.320 0.018 0.000 0.239 48 A C 0.669 178.320 177.584 0.113 0.000 1.068 48 A CA 0.043 52.150 52.037 0.116 0.000 0.766 48 A CB 0.529 19.561 19.000 0.052 0.000 1.003 48 A HN 0.302 nan 8.150 nan 0.000 0.497 49 V N 4.258 124.186 119.914 0.024 0.000 2.450 49 V HA -0.001 4.129 4.120 0.018 0.000 0.281 49 V C 1.404 177.379 176.094 -0.198 0.000 1.019 49 V CA 1.006 63.172 62.300 -0.223 0.000 1.062 49 V CB -0.025 31.643 31.823 -0.259 0.000 0.979 49 V HN 0.788 nan 8.190 nan 0.000 0.477 50 I N 2.061 122.493 120.570 -0.230 0.000 3.728 50 I HA 0.612 4.793 4.170 0.018 0.000 0.307 50 I C 0.801 176.723 176.117 -0.326 0.000 1.276 50 I CA 0.407 61.608 61.300 -0.165 0.000 1.285 50 I CB 0.267 38.243 38.000 -0.039 0.000 1.038 50 I HN 0.625 nan 8.210 nan 0.000 0.445 51 G N 0.011 108.424 108.800 -0.645 0.000 2.442 51 G HA2 0.442 4.412 3.960 0.018 0.000 0.296 51 G HA3 0.442 4.412 3.960 0.018 0.000 0.296 51 G C -1.474 172.657 174.900 -1.282 0.000 1.564 51 G CA -0.252 44.124 45.100 -1.206 0.000 0.828 51 G HN 0.002 nan 8.290 nan 0.000 0.571 52 T N -0.403 113.624 114.554 -0.878 0.000 2.956 52 T HA 0.748 5.108 4.350 0.018 0.000 0.312 52 T C -1.075 173.542 174.700 -0.138 0.000 1.151 52 T CA -0.349 61.494 62.100 -0.429 0.000 1.024 52 T CB 1.954 70.666 68.868 -0.259 0.000 1.140 52 T HN 0.844 nan 8.240 nan 0.000 0.473 53 Q N 2.126 121.960 119.800 0.056 0.000 2.522 53 Q HA 0.667 5.018 4.340 0.018 0.000 0.285 53 Q C -1.995 174.001 176.000 -0.008 0.000 0.982 53 Q CA -0.787 55.067 55.803 0.084 0.000 0.805 53 Q CB 2.297 31.172 28.738 0.230 0.000 1.457 53 Q HN 0.541 nan 8.270 nan 0.000 0.394 54 V N 3.515 123.383 119.914 -0.077 0.000 2.459 54 V HA 0.589 4.720 4.120 0.018 0.000 0.295 54 V C -0.444 175.477 176.094 -0.288 0.000 1.029 54 V CA -0.455 61.737 62.300 -0.180 0.000 0.874 54 V CB 1.318 33.075 31.823 -0.109 0.000 0.985 54 V HN 0.637 nan 8.190 nan 0.000 0.438 55 L N 3.393 124.256 121.223 -0.600 0.000 2.327 55 L HA 0.643 4.994 4.340 0.018 0.000 0.258 55 L C -0.365 176.149 176.870 -0.594 0.000 1.024 55 L CA -0.739 53.725 54.840 -0.625 0.000 0.825 55 L CB 2.315 43.895 42.059 -0.798 0.000 1.386 55 L HN 0.534 nan 8.230 nan 0.000 0.417 56 N N -0.265 118.285 118.700 -0.250 0.000 2.400 56 N HA 0.133 4.883 4.740 0.018 0.000 0.288 56 N C 0.571 176.155 175.510 0.123 0.000 1.024 56 N CA -0.086 52.933 53.050 -0.052 0.000 0.894 56 N CB 2.078 40.544 38.487 -0.035 0.000 1.173 56 N HN 0.700 nan 8.380 nan 0.000 0.487 57 S N 1.876 117.706 115.700 0.218 0.000 2.515 57 S HA 0.109 4.589 4.470 0.018 0.000 0.231 57 S C 1.180 175.811 174.600 0.051 0.000 0.987 57 S CA 0.577 58.880 58.200 0.172 0.000 0.936 57 S CB -0.591 62.599 63.200 -0.017 0.000 0.766 57 S HN 1.008 nan 8.310 nan 0.000 0.528 58 G N 1.330 110.149 108.800 0.032 0.000 2.698 58 G HA2 -0.298 3.672 3.960 0.018 0.000 0.233 58 G HA3 -0.298 3.672 3.960 0.018 0.000 0.233 58 G C 0.740 175.636 174.900 -0.007 0.000 1.352 58 G CA 0.591 45.696 45.100 0.009 0.000 0.879 58 G HN 1.229 nan 8.290 nan 0.000 0.567 59 S N -0.980 114.715 115.700 -0.008 0.000 2.402 59 S HA -0.047 4.433 4.470 0.018 0.000 0.229 59 S C 2.496 177.085 174.600 -0.018 0.000 1.021 59 S CA 2.335 60.528 58.200 -0.012 0.000 0.974 59 S CB -0.397 62.798 63.200 -0.009 0.000 0.800 59 S HN 2.237 nan 8.310 nan 0.000 0.484 60 S N 0.405 116.093 115.700 -0.021 0.000 2.470 60 S HA 0.406 4.886 4.470 0.018 0.000 0.222 60 S C 1.872 176.445 174.600 -0.045 0.000 1.024 60 S CA 0.700 58.884 58.200 -0.027 0.000 0.931 60 S CB -0.847 62.338 63.200 -0.024 0.000 0.791 60 S HN 1.470 nan 8.310 nan 0.000 0.513 61 G N 1.670 110.435 108.800 -0.057 0.000 2.196 61 G HA2 -0.358 3.613 3.960 0.018 0.000 0.268 61 G HA3 -0.358 3.613 3.960 0.018 0.000 0.268 61 G C 0.030 174.854 174.900 -0.126 0.000 0.975 61 G CA 0.690 45.725 45.100 -0.109 0.000 0.648 61 G HN 0.770 nan 8.290 nan 0.000 0.538 62 K N 0.546 120.900 120.400 -0.077 0.000 2.349 62 K HA 0.466 4.797 4.320 0.018 0.000 0.289 62 K C -0.220 176.337 176.600 -0.072 0.000 1.064 62 K CA -0.322 55.923 56.287 -0.070 0.000 0.947 62 K CB 0.544 33.016 32.500 -0.047 0.000 1.007 62 K HN 0.048 nan 8.250 nan 0.000 0.478 63 V N 4.954 124.815 119.914 -0.089 0.000 2.487 63 V HA 0.278 4.409 4.120 0.018 0.000 0.298 63 V C -0.603 175.491 176.094 -0.000 0.000 1.028 63 V CA -0.787 61.474 62.300 -0.065 0.000 0.860 63 V CB 1.496 33.165 31.823 -0.256 0.000 0.991 63 V HN 0.820 nan 8.190 nan 0.000 0.427 64 Q N 3.168 122.974 119.800 0.010 0.000 2.356 64 Q HA 0.741 5.091 4.340 0.018 0.000 0.270 64 Q C -1.977 174.046 176.000 0.039 0.000 1.058 64 Q CA -0.504 55.288 55.803 -0.017 0.000 0.802 64 Q CB 2.537 31.246 28.738 -0.049 0.000 1.303 64 Q HN 0.562 nan 8.270 nan 0.000 0.444 65 V N 3.885 123.832 119.914 0.055 0.000 2.459 65 V HA 0.430 4.561 4.120 0.018 0.000 0.295 65 V C -0.628 175.496 176.094 0.049 0.000 1.029 65 V CA -0.512 61.843 62.300 0.092 0.000 0.874 65 V CB 1.679 33.618 31.823 0.193 0.000 0.985 65 V HN 0.816 nan 8.190 nan 0.000 0.438 66 Q N 3.010 122.832 119.800 0.036 0.000 2.394 66 Q HA 0.791 5.141 4.340 0.018 0.000 0.273 66 Q C -1.626 174.397 176.000 0.038 0.000 1.089 66 Q CA -0.779 55.041 55.803 0.028 0.000 0.812 66 Q CB 3.183 31.926 28.738 0.008 0.000 1.353 66 Q HN 0.527 nan 8.270 nan 0.000 0.438 67 V N 1.363 121.303 119.914 0.044 0.000 2.638 67 V HA 0.624 4.755 4.120 0.018 0.000 0.306 67 V C -0.689 175.426 176.094 0.034 0.000 1.052 67 V CA -0.573 61.757 62.300 0.050 0.000 0.885 67 V CB 1.896 33.761 31.823 0.070 0.000 0.999 67 V HN 0.915 nan 8.190 nan 0.000 0.424 68 S N 3.388 119.106 115.700 0.029 0.000 2.569 68 S HA 0.899 5.380 4.470 0.018 0.000 0.280 68 S C -1.314 173.298 174.600 0.021 0.000 1.111 68 S CA -0.750 57.462 58.200 0.020 0.000 0.887 68 S CB 2.249 65.457 63.200 0.014 0.000 1.095 68 S HN 0.508 nan 8.310 nan 0.000 0.476 69 V N 2.810 122.732 119.914 0.013 0.000 2.482 69 V HA 0.482 4.612 4.120 0.018 0.000 0.295 69 V C -0.433 175.666 176.094 0.008 0.000 1.026 69 V CA -0.901 61.406 62.300 0.012 0.000 0.856 69 V CB 1.042 32.869 31.823 0.007 0.000 1.001 69 V HN 1.042 nan 8.190 nan 0.000 0.424 70 N N 4.032 122.738 118.700 0.010 0.000 2.708 70 N HA -0.236 4.515 4.740 0.018 0.000 0.251 70 N C 1.267 176.781 175.510 0.006 0.000 1.017 70 N CA 1.735 54.790 53.050 0.008 0.000 0.742 70 N CB -0.868 37.622 38.487 0.006 0.000 0.943 70 N HN 1.554 nan 8.380 nan 0.000 0.539 71 G N -1.049 107.755 108.800 0.007 0.000 2.199 71 G HA2 -0.374 3.597 3.960 0.018 0.000 0.254 71 G HA3 -0.374 3.597 3.960 0.018 0.000 0.254 71 G C 0.136 175.039 174.900 0.005 0.000 0.982 71 G CA 0.458 45.561 45.100 0.005 0.000 0.632 71 G HN 0.631 nan 8.290 nan 0.000 0.529 72 R N 1.821 122.323 120.500 0.004 0.000 2.202 72 R HA 0.467 4.817 4.340 0.018 0.000 0.334 72 R C -2.250 174.053 176.300 0.005 0.000 1.036 72 R CA -1.872 54.230 56.100 0.003 0.000 0.878 72 R CB 0.983 31.283 30.300 0.000 0.000 1.067 72 R HN 0.097 nan 8.270 nan 0.000 0.457 73 P HA 0.017 nan 4.420 nan 0.000 0.267 73 P C -0.890 176.417 177.300 0.011 0.000 1.205 73 P CA 0.098 63.204 63.100 0.011 0.000 0.765 73 P CB 1.164 32.870 31.700 0.010 0.000 0.828 74 S N 1.880 117.589 115.700 0.016 0.000 2.584 74 S HA 0.137 4.618 4.470 0.018 0.000 0.273 74 S C 0.085 174.708 174.600 0.038 0.000 1.311 74 S CA -0.310 57.897 58.200 0.012 0.000 1.034 74 S CB 0.306 63.514 63.200 0.012 0.000 0.939 74 S HN 0.476 nan 8.310 nan 0.000 0.513 75 D N 1.570 121.996 120.400 0.044 0.000 2.390 75 D HA 0.285 4.936 4.640 0.018 0.000 0.249 75 D C -0.659 175.778 176.300 0.228 0.000 1.144 75 D CA 0.051 54.128 54.000 0.128 0.000 0.880 75 D CB 0.340 41.245 40.800 0.175 0.000 1.182 75 D HN 0.291 nan 8.370 nan 0.000 0.451 76 L N 3.144 124.485 121.223 0.197 0.000 2.334 76 L HA 0.618 4.969 4.340 0.018 0.000 0.272 76 L C -0.328 176.633 176.870 0.152 0.000 1.020 76 L CA -1.309 53.648 54.840 0.194 0.000 0.812 76 L CB 1.685 43.808 42.059 0.108 0.000 1.264 76 L HN 0.269 nan 8.230 nan 0.000 0.439 77 V N -0.871 119.118 119.914 0.125 0.000 2.735 77 V HA 0.940 5.070 4.120 0.018 0.000 0.310 77 V C -0.362 175.781 176.094 0.082 0.000 1.061 77 V CA -0.416 61.889 62.300 0.009 0.000 0.913 77 V CB 1.592 33.318 31.823 -0.161 0.000 1.005 77 V HN 0.895 nan 8.190 nan 0.000 0.428 78 S N 1.871 117.620 115.700 0.082 0.000 2.596 78 S HA 1.031 5.512 4.470 0.018 0.000 0.270 78 S C -0.555 174.154 174.600 0.181 0.000 1.155 78 S CA -0.262 58.050 58.200 0.188 0.000 0.827 78 S CB 1.724 65.083 63.200 0.265 0.000 1.130 78 S HN 2.592 nan 8.310 nan 0.000 0.467 79 A N 0.509 123.486 122.820 0.261 0.000 2.601 79 A HA 0.777 5.107 4.320 0.018 0.000 0.291 79 A C -1.673 176.041 177.584 0.217 0.000 1.075 79 A CA -0.686 51.480 52.037 0.215 0.000 0.671 79 A CB 1.578 20.638 19.000 0.100 0.000 1.277 79 A HN 0.929 nan 8.150 nan 0.000 0.417 80 Q N 0.730 120.635 119.800 0.175 0.000 2.337 80 Q HA 0.688 5.038 4.340 0.018 0.000 0.266 80 Q C -1.764 174.265 176.000 0.048 0.000 1.023 80 Q CA -0.584 55.269 55.803 0.083 0.000 0.829 80 Q CB 1.916 30.739 28.738 0.141 0.000 1.306 80 Q HN 0.667 nan 8.270 nan 0.000 0.449 81 V N 5.182 125.112 119.914 0.026 0.000 2.680 81 V HA 0.541 4.671 4.120 0.018 0.000 0.309 81 V C -0.465 175.643 176.094 0.024 0.000 1.052 81 V CA -0.691 61.627 62.300 0.029 0.000 0.908 81 V CB 1.953 33.783 31.823 0.011 0.000 1.001 81 V HN 0.722 nan 8.190 nan 0.000 0.431 82 I N 5.113 125.682 120.570 -0.002 0.000 2.418 82 I HA 0.463 4.644 4.170 0.018 0.000 0.287 82 I C -0.723 175.393 176.117 -0.002 0.000 1.008 82 I CA -0.412 60.862 61.300 -0.042 0.000 1.104 82 I CB 1.646 39.608 38.000 -0.062 0.000 1.264 82 I HN 0.309 nan 8.210 nan 0.000 0.438 83 L N 4.879 126.114 121.223 0.020 0.000 2.325 83 L HA 0.320 4.671 4.340 0.018 0.000 0.279 83 L C 1.229 178.097 176.870 -0.004 0.000 1.054 83 L CA -0.429 54.427 54.840 0.026 0.000 0.804 83 L CB 1.487 43.594 42.059 0.080 0.000 1.200 83 L HN 0.744 nan 8.230 nan 0.000 0.436 84 T N 2.166 116.718 114.554 -0.002 0.000 3.799 84 T HA -0.277 4.083 4.350 0.018 0.000 0.358 84 T C 0.989 175.681 174.700 -0.013 0.000 0.759 84 T CA 1.258 63.354 62.100 -0.006 0.000 1.869 84 T CB -1.191 67.675 68.868 -0.004 0.000 1.837 84 T HN 0.906 nan 8.240 nan 0.000 0.762 85 N N -0.533 118.157 118.700 -0.016 0.000 2.708 85 N HA -0.172 4.579 4.740 0.018 0.000 0.251 85 N C 0.490 175.984 175.510 -0.027 0.000 1.123 85 N CA 2.154 55.195 53.050 -0.016 0.000 0.739 85 N CB -0.528 37.957 38.487 -0.004 0.000 1.113 85 N HN 0.819 nan 8.380 nan 0.000 0.561 86 E N -1.698 118.471 120.200 -0.053 0.000 2.684 86 E HA 0.174 4.535 4.350 0.018 0.000 0.204 86 E C -0.210 176.301 176.600 -0.148 0.000 0.900 86 E CA -0.166 56.194 56.400 -0.067 0.000 1.481 86 E CB 0.078 29.752 29.700 -0.043 0.000 1.468 86 E HN 0.236 nan 8.360 nan 0.000 0.778 87 L N 2.799 123.918 121.223 -0.175 0.000 2.272 87 L HA 0.406 4.757 4.340 0.018 0.000 0.289 87 L C -1.169 175.414 176.870 -0.478 0.000 1.032 87 L CA -0.294 54.359 54.840 -0.311 0.000 0.810 87 L CB 0.848 42.791 42.059 -0.193 0.000 1.205 87 L HN -0.160 nan 8.230 nan 0.000 0.422 88 N N 4.725 122.901 118.700 -0.873 0.000 2.362 88 N HA 0.627 5.377 4.740 0.018 0.000 0.298 88 N C -1.626 173.171 175.510 -1.190 0.000 1.048 88 N CA -0.044 52.329 53.050 -1.127 0.000 0.858 88 N CB 1.264 38.466 38.487 -2.142 0.000 1.218 88 N HN 0.350 nan 8.380 nan 0.000 0.488 89 F N 0.781 120.400 119.950 -0.551 0.000 2.507 89 F HA 0.637 5.172 4.527 0.013 0.000 0.328 89 F C -0.085 175.527 175.800 -0.314 0.000 1.136 89 F CA -1.029 56.774 58.000 -0.328 0.000 0.930 89 F CB 1.640 40.528 39.000 -0.187 0.000 1.166 89 F HN 0.400 nan 8.300 nan 0.000 0.436 90 A N 5.376 128.104 122.820 -0.154 0.000 2.271 90 A HA 0.859 5.190 4.320 0.018 0.000 0.317 90 A C -1.088 176.352 177.584 -0.240 0.000 1.245 90 A CA -0.526 51.221 52.037 -0.484 0.000 0.857 90 A CB 0.494 18.696 19.000 -1.329 0.000 1.175 90 A HN 0.794 nan 8.150 nan 0.000 0.512 91 L N 3.032 124.218 121.223 -0.063 0.000 2.341 91 L HA 0.684 5.035 4.340 0.018 0.000 0.278 91 L C -0.848 176.149 176.870 0.212 0.000 1.005 91 L CA -0.865 54.033 54.840 0.097 0.000 0.818 91 L CB 2.002 44.104 42.059 0.072 0.000 1.259 91 L HN 0.403 nan 8.230 nan 0.000 0.418 92 V N 1.430 121.480 119.914 0.227 0.000 2.638 92 V HA 0.778 4.909 4.120 0.018 0.000 0.306 92 V C 0.232 176.449 176.094 0.205 0.000 1.052 92 V CA -0.498 61.952 62.300 0.250 0.000 0.885 92 V CB 1.897 33.895 31.823 0.291 0.000 0.999 92 V HN 0.863 nan 8.190 nan 0.000 0.424 93 G N 2.137 111.054 108.800 0.196 0.000 2.473 93 G HA2 0.813 4.783 3.960 0.018 0.000 0.321 93 G HA3 0.813 4.783 3.960 0.018 0.000 0.321 93 G C -0.650 174.414 174.900 0.273 0.000 1.200 93 G CA -0.349 44.883 45.100 0.221 0.000 0.963 93 G HN 1.018 nan 8.290 nan 0.000 0.483 94 S N -0.677 115.168 115.700 0.242 0.000 2.556 94 S HA 0.697 5.178 4.470 0.018 0.000 0.271 94 S C -1.419 173.140 174.600 -0.068 0.000 1.135 94 S CA -0.886 57.411 58.200 0.162 0.000 0.858 94 S CB 2.583 65.847 63.200 0.107 0.000 1.114 94 S HN 0.661 nan 8.310 nan 0.000 0.468 95 E N 0.621 120.657 120.200 -0.273 0.000 2.224 95 E HA 0.480 4.841 4.350 0.018 0.000 0.265 95 E C -0.776 175.684 176.600 -0.233 0.000 0.878 95 E CA -0.554 55.546 56.400 -0.500 0.000 0.759 95 E CB 1.491 30.439 29.700 -1.254 0.000 1.164 95 E HN 0.711 nan 8.360 nan 0.000 0.414 96 D N 2.323 122.628 120.400 -0.157 0.000 2.433 96 D HA 0.254 4.905 4.640 0.018 0.000 0.211 96 D C 0.681 176.937 176.300 -0.073 0.000 1.114 96 D CA 0.157 54.108 54.000 -0.082 0.000 0.837 96 D CB 0.535 41.308 40.800 -0.044 0.000 0.984 96 D HN 0.394 nan 8.370 nan 0.000 0.505 97 G N -0.427 108.312 108.800 -0.102 0.000 3.137 97 G HA2 0.404 4.374 3.960 0.018 0.000 0.196 97 G HA3 0.404 4.374 3.960 0.018 0.000 0.196 97 G C 0.413 175.269 174.900 -0.073 0.000 1.135 97 G CA 0.100 45.158 45.100 -0.070 0.000 0.803 97 G HN 0.100 nan 8.290 nan 0.000 0.619 98 T N -1.882 112.642 114.554 -0.050 0.000 2.975 98 T HA 0.124 4.484 4.350 0.018 0.000 0.257 98 T C 1.205 175.891 174.700 -0.023 0.000 1.003 98 T CA 1.172 63.253 62.100 -0.031 0.000 0.932 98 T CB 0.384 69.244 68.868 -0.014 0.000 1.087 98 T HN 0.422 nan 8.240 nan 0.000 0.512 99 D N 1.746 122.126 120.400 -0.033 0.000 2.347 99 D HA -0.046 4.604 4.640 0.018 0.000 0.213 99 D C 0.357 176.659 176.300 0.004 0.000 0.985 99 D CA 0.020 54.012 54.000 -0.012 0.000 0.879 99 D CB -0.809 39.984 40.800 -0.011 0.000 0.919 99 D HN 0.211 nan 8.370 nan 0.000 0.526 100 N N 1.488 120.169 118.700 -0.032 0.000 2.721 100 N HA -0.179 4.572 4.740 0.018 0.000 0.249 100 N C 0.176 175.786 175.510 0.166 0.000 1.072 100 N CA 1.223 54.303 53.050 0.051 0.000 0.710 100 N CB -1.478 37.134 38.487 0.208 0.000 0.993 100 N HN 0.637 nan 8.380 nan 0.000 0.547 101 D N -1.345 119.085 120.400 0.050 0.000 2.317 101 D HA -0.142 4.508 4.640 0.018 0.000 0.211 101 D C 0.713 177.118 176.300 0.176 0.000 0.966 101 D CA 0.334 54.392 54.000 0.096 0.000 0.876 101 D CB -0.398 40.426 40.800 0.040 0.000 0.927 101 D HN 0.524 nan 8.370 nan 0.000 0.519 102 Y N 0.258 120.571 120.300 0.022 0.000 4.324 102 Y HA -0.294 4.268 4.550 0.021 0.000 0.224 102 Y C 0.686 176.609 175.900 0.038 0.000 1.113 102 Y CA 0.867 58.985 58.100 0.031 0.000 1.887 102 Y CB -2.404 36.074 38.460 0.029 0.000 1.602 102 Y HN 0.365 nan 8.280 nan 0.000 0.654 103 N N -1.881 116.875 118.700 0.094 0.000 2.200 103 N HA 0.052 4.803 4.740 0.018 0.000 0.224 103 N C 0.683 176.234 175.510 0.069 0.000 1.179 103 N CA 0.585 53.686 53.050 0.085 0.000 0.877 103 N CB 0.153 38.674 38.487 0.056 0.000 1.072 103 N HN 0.221 nan 8.380 nan 0.000 0.519 104 D N 1.128 121.551 120.400 0.037 0.000 2.117 104 D HA -0.031 4.619 4.640 0.018 0.000 0.197 104 D C 0.207 176.548 176.300 0.068 0.000 0.987 104 D CA 1.296 55.314 54.000 0.030 0.000 0.829 104 D CB 0.092 40.884 40.800 -0.013 0.000 0.961 104 D HN 0.491 nan 8.370 nan 0.000 0.460 105 A N 0.447 123.321 122.820 0.091 0.000 2.359 105 A HA 0.538 4.869 4.320 0.018 0.000 0.303 105 A C -0.791 176.897 177.584 0.172 0.000 1.066 105 A CA -0.556 51.562 52.037 0.135 0.000 0.730 105 A CB 1.975 21.050 19.000 0.125 0.000 1.211 105 A HN -0.077 nan 8.150 nan 0.000 0.439 106 V N 2.988 123.041 119.914 0.232 0.000 2.417 106 V HA 0.530 4.661 4.120 0.018 0.000 0.291 106 V C -0.382 175.919 176.094 0.345 0.000 1.024 106 V CA -0.451 62.009 62.300 0.267 0.000 0.861 106 V CB 1.566 33.533 31.823 0.239 0.000 0.985 106 V HN 0.671 nan 8.190 nan 0.000 0.436 107 V N 5.413 125.501 119.914 0.290 0.000 2.540 107 V HA 0.558 4.688 4.120 0.018 0.000 0.302 107 V C -0.380 175.880 176.094 0.277 0.000 1.035 107 V CA -0.656 61.815 62.300 0.285 0.000 0.873 107 V CB 2.039 34.019 31.823 0.260 0.000 0.992 107 V HN 0.572 nan 8.190 nan 0.000 0.428 108 V N 6.133 126.221 119.914 0.290 0.000 2.409 108 V HA 0.537 4.667 4.120 0.018 0.000 0.291 108 V C -0.308 175.928 176.094 0.238 0.000 1.020 108 V CA -0.353 62.108 62.300 0.268 0.000 0.848 108 V CB 1.767 33.795 31.823 0.343 0.000 0.990 108 V HN 0.699 nan 8.190 nan 0.000 0.430 109 I N 6.184 126.865 120.570 0.185 0.000 2.441 109 I HA 0.534 4.715 4.170 0.018 0.000 0.295 109 I C -0.463 175.764 176.117 0.183 0.000 0.994 109 I CA -0.376 61.056 61.300 0.219 0.000 1.144 109 I CB 1.862 39.934 38.000 0.120 0.000 1.314 109 I HN 0.776 nan 8.210 nan 0.000 0.445 110 N N 6.334 125.170 118.700 0.227 0.000 2.235 110 N HA 0.521 5.272 4.740 0.018 0.000 0.293 110 N C -1.754 173.898 175.510 0.236 0.000 1.083 110 N CA -0.682 52.373 53.050 0.007 0.000 0.801 110 N CB 2.443 40.816 38.487 -0.191 0.000 1.559 110 N HN 0.743 nan 8.380 nan 0.000 0.472 111 W N 0.068 121.270 121.300 -0.164 0.000 3.066 111 W HA 0.664 5.326 4.660 0.002 0.000 0.330 111 W C -3.159 173.281 176.519 -0.131 0.000 1.253 111 W CA -1.459 55.837 57.345 -0.082 0.000 1.187 111 W CB 0.404 29.865 29.460 0.002 0.000 1.434 111 W HN 0.313 nan 8.180 nan 0.000 0.572 112 P HA 0.362 nan 4.420 nan 0.000 0.276 112 P C -0.629 176.734 177.300 0.103 0.000 1.261 112 P CA -0.105 63.131 63.100 0.226 0.000 0.800 112 P CB 1.675 33.477 31.700 0.170 0.000 1.066 113 L N -0.832 120.457 121.223 0.109 0.000 2.347 113 L HA 0.765 5.115 4.340 0.018 0.000 0.268 113 L C 1.038 177.932 176.870 0.039 0.000 1.019 113 L CA -0.465 54.411 54.840 0.059 0.000 0.806 113 L CB 0.708 42.801 42.059 0.058 0.000 1.339 113 L HN 0.766 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 114 G HA3 0.000 3.971 3.960 0.018 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