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 1ous_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 0.000 177.564 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 T N 2.710 117.239 114.554 -0.041 0.000 2.930 2 T HA 0.465 4.815 4.350 0.001 0.000 0.306 2 T C -0.176 174.475 174.700 -0.082 0.000 1.045 2 T CA 0.291 62.356 62.100 -0.057 0.000 1.134 2 T CB 0.244 69.073 68.868 -0.065 0.000 0.961 2 T HN 0.523 nan 8.240 nan 0.000 0.545 3 Q N 0.441 120.186 119.800 -0.092 0.000 2.451 3 Q HA 0.531 4.872 4.340 0.001 0.000 0.281 3 Q C 0.857 176.752 176.000 -0.175 0.000 1.099 3 Q CA -0.455 55.277 55.803 -0.118 0.000 0.806 3 Q CB 2.050 30.754 28.738 -0.057 0.000 1.419 3 Q HN 0.976 nan 8.270 nan 0.000 0.427 4 G N 0.027 108.654 108.800 -0.290 0.000 2.159 4 G HA2 -0.228 3.733 3.960 0.001 0.000 0.256 4 G HA3 -0.228 3.733 3.960 0.001 0.000 0.256 4 G C -0.217 174.310 174.900 -0.621 0.000 0.977 4 G CA 0.303 45.201 45.100 -0.337 0.000 0.652 4 G HN 0.323 nan 8.290 nan 0.000 0.531 5 V N 0.603 120.038 119.914 -0.798 0.000 2.417 5 V HA 0.829 4.950 4.120 0.001 0.000 0.291 5 V C -0.371 175.233 176.094 -0.816 0.000 1.024 5 V CA -0.666 61.277 62.300 -0.594 0.000 0.861 5 V CB 1.298 32.952 31.823 -0.282 0.000 0.985 5 V HN 0.242 nan 8.190 nan 0.000 0.436 6 F N 1.063 120.999 119.950 -0.025 0.000 2.578 6 F HA 0.558 5.086 4.527 0.001 0.000 0.311 6 F C 0.361 176.105 175.800 -0.094 0.000 1.094 6 F CA -0.732 57.252 58.000 -0.027 0.000 0.923 6 F CB 2.218 41.215 39.000 -0.004 0.000 1.230 6 F HN 0.244 nan 8.300 nan 0.000 0.450 7 T N 4.390 119.015 114.554 0.119 0.000 2.753 7 T HA 0.603 4.954 4.350 0.001 0.000 0.297 7 T C -0.417 174.232 174.700 -0.085 0.000 0.981 7 T CA -0.343 61.754 62.100 -0.006 0.000 0.956 7 T CB 0.326 69.201 68.868 0.012 0.000 0.936 7 T HN 0.159 nan 8.240 nan 0.000 0.463 8 L N 5.767 126.813 121.223 -0.296 0.000 2.358 8 L HA 0.561 4.902 4.340 0.001 0.000 0.268 8 L C -1.801 174.867 176.870 -0.336 0.000 1.032 8 L CA -2.301 52.190 54.840 -0.581 0.000 0.805 8 L CB 0.366 41.786 42.059 -1.066 0.000 1.253 8 L HN 0.366 nan 8.230 nan 0.000 0.452 9 P HA 0.119 nan 4.420 nan 0.000 0.269 9 P C -0.983 176.229 177.300 -0.147 0.000 1.215 9 P CA -0.440 62.580 63.100 -0.133 0.000 0.780 9 P CB 0.605 32.275 31.700 -0.050 0.000 0.898 10 A N 2.859 125.632 122.820 -0.080 0.000 2.466 10 A HA 0.033 4.354 4.320 0.001 0.000 0.238 10 A C 0.865 178.422 177.584 -0.045 0.000 1.074 10 A CA -0.127 51.873 52.037 -0.060 0.000 0.774 10 A CB -0.835 18.145 19.000 -0.034 0.000 1.015 10 A HN 0.730 nan 8.150 nan 0.000 0.498 11 N N 0.156 118.838 118.700 -0.029 0.000 2.699 11 N HA -0.139 4.602 4.740 0.001 0.000 0.256 11 N C -0.536 174.972 175.510 -0.004 0.000 0.993 11 N CA 1.659 54.703 53.050 -0.009 0.000 0.759 11 N CB -1.280 37.203 38.487 -0.005 0.000 0.906 11 N HN 0.686 nan 8.380 nan 0.000 0.541 12 T N 0.553 115.102 114.554 -0.009 0.000 2.841 12 T HA 0.357 4.708 4.350 0.001 0.000 0.283 12 T C 0.650 175.398 174.700 0.080 0.000 1.000 12 T CA -0.729 61.374 62.100 0.005 0.000 0.977 12 T CB 2.047 70.869 68.868 -0.076 0.000 0.979 12 T HN 0.058 nan 8.240 nan 0.000 0.446 13 R N 1.923 122.471 120.500 0.079 0.000 2.490 13 R HA 0.568 4.908 4.340 0.001 0.000 0.280 13 R C -0.632 175.788 176.300 0.200 0.000 1.077 13 R CA -0.206 55.940 56.100 0.075 0.000 1.065 13 R CB 0.368 30.681 30.300 0.023 0.000 1.003 13 R HN 0.653 nan 8.270 nan 0.000 0.470 14 F N -2.027 117.929 119.950 0.009 0.000 2.645 14 F HA 0.649 5.177 4.527 0.001 0.000 0.310 14 F C -0.424 175.421 175.800 0.074 0.000 1.102 14 F CA -1.310 56.732 58.000 0.070 0.000 0.952 14 F CB 1.095 40.109 39.000 0.023 0.000 1.326 14 F HN 0.497 nan 8.300 nan 0.000 0.456 15 G N 0.650 109.581 108.800 0.219 0.000 2.389 15 G HA2 0.590 4.551 3.960 0.001 0.000 0.328 15 G HA3 0.590 4.551 3.960 0.001 0.000 0.328 15 G C -1.928 173.111 174.900 0.232 0.000 1.133 15 G CA -1.102 44.053 45.100 0.092 0.000 0.891 15 G HN 1.097 nan 8.290 nan 0.000 0.485 16 V N 1.046 121.054 119.914 0.157 0.000 2.577 16 V HA 0.816 4.937 4.120 0.001 0.000 0.303 16 V C -0.665 175.504 176.094 0.126 0.000 1.042 16 V CA -0.346 62.108 62.300 0.257 0.000 0.872 16 V CB 2.150 34.198 31.823 0.376 0.000 0.998 16 V HN 0.852 nan 8.190 nan 0.000 0.423 17 T N 5.913 120.510 114.554 0.071 0.000 2.921 17 T HA 0.823 5.174 4.350 0.001 0.000 0.297 17 T C -0.572 174.010 174.700 -0.197 0.000 1.013 17 T CA -0.058 61.928 62.100 -0.189 0.000 0.990 17 T CB 1.625 70.379 68.868 -0.191 0.000 1.023 17 T HN 1.168 nan 8.240 nan 0.000 0.447 18 A N 2.712 125.280 122.820 -0.420 0.000 2.365 18 A HA 0.934 5.255 4.320 0.001 0.000 0.318 18 A C -1.390 175.925 177.584 -0.448 0.000 1.091 18 A CA -0.658 51.259 52.037 -0.200 0.000 0.763 18 A CB 0.736 19.764 19.000 0.046 0.000 1.248 18 A HN 0.662 nan 8.150 nan 0.000 0.442 19 F N 0.471 120.437 119.950 0.027 0.000 2.561 19 F HA 0.753 5.281 4.527 0.001 0.000 0.321 19 F C 0.526 176.345 175.800 0.032 0.000 1.065 19 F CA -0.568 57.442 58.000 0.016 0.000 0.934 19 F CB 2.390 41.402 39.000 0.019 0.000 1.215 19 F HN 0.718 nan 8.300 nan 0.000 0.471 20 A N 1.550 124.492 122.820 0.203 0.000 2.365 20 A HA 0.748 5.069 4.320 0.001 0.000 0.318 20 A C -0.828 176.819 177.584 0.104 0.000 1.091 20 A CA -0.652 51.462 52.037 0.128 0.000 0.763 20 A CB 0.913 19.962 19.000 0.082 0.000 1.248 20 A HN 0.783 nan 8.150 nan 0.000 0.442 21 N N 1.065 119.811 118.700 0.077 0.000 2.697 21 N HA 0.293 5.033 4.740 0.001 0.000 0.253 21 N C -1.257 174.273 175.510 0.032 0.000 1.604 21 N CA 0.050 53.130 53.050 0.050 0.000 0.772 21 N CB 1.394 39.907 38.487 0.043 0.000 1.267 21 N HN 0.599 nan 8.380 nan 0.000 0.510 22 S N -0.709 115.009 115.700 0.030 0.000 2.565 22 S HA 0.282 4.752 4.470 0.001 0.000 0.269 22 S C 0.822 175.432 174.600 0.016 0.000 1.153 22 S CA -0.353 57.858 58.200 0.017 0.000 0.835 22 S CB 0.982 64.191 63.200 0.015 0.000 1.122 22 S HN 0.220 nan 8.310 nan 0.000 0.462 23 S N 1.407 117.112 115.700 0.010 0.000 2.489 23 S HA 0.255 4.726 4.470 0.001 0.000 0.228 23 S C 0.971 175.578 174.600 0.011 0.000 0.995 23 S CA 0.393 58.598 58.200 0.009 0.000 0.934 23 S CB -0.547 62.656 63.200 0.005 0.000 0.771 23 S HN 1.055 nan 8.310 nan 0.000 0.522 24 G N 0.705 109.511 108.800 0.011 0.000 2.412 24 G HA2 0.495 4.456 3.960 0.001 0.000 0.318 24 G HA3 0.495 4.456 3.960 0.001 0.000 0.318 24 G C -0.710 174.202 174.900 0.020 0.000 1.146 24 G CA -0.619 44.488 45.100 0.013 0.000 0.882 24 G HN 0.177 nan 8.290 nan 0.000 0.501 25 T N 2.560 117.126 114.554 0.021 0.000 2.799 25 T HA 0.178 4.529 4.350 0.001 0.000 0.296 25 T C 0.122 174.843 174.700 0.034 0.000 0.947 25 T CA 0.073 62.190 62.100 0.028 0.000 1.141 25 T CB 0.725 69.608 68.868 0.025 0.000 0.891 25 T HN 0.341 nan 8.240 nan 0.000 0.533 26 Q N 2.557 122.385 119.800 0.046 0.000 2.243 26 Q HA 0.376 4.717 4.340 0.001 0.000 0.252 26 Q C -0.221 175.821 176.000 0.069 0.000 0.909 26 Q CA -0.168 55.669 55.803 0.058 0.000 0.922 26 Q CB 1.580 30.361 28.738 0.072 0.000 1.215 26 Q HN 0.535 nan 8.270 nan 0.000 0.427 27 T N 1.796 116.389 114.554 0.066 0.000 2.815 27 T HA 0.450 4.801 4.350 0.001 0.000 0.289 27 T C -0.381 174.364 174.700 0.075 0.000 1.000 27 T CA -0.438 61.702 62.100 0.066 0.000 0.958 27 T CB 1.097 69.989 68.868 0.040 0.000 0.944 27 T HN 0.207 nan 8.240 nan 0.000 0.442 28 V N 4.946 124.920 119.914 0.100 0.000 2.384 28 V HA 0.472 4.592 4.120 0.001 0.000 0.287 28 V C 0.130 176.221 176.094 -0.005 0.000 1.020 28 V CA -0.963 61.399 62.300 0.102 0.000 0.850 28 V CB 1.471 33.429 31.823 0.224 0.000 0.987 28 V HN 0.804 nan 8.190 nan 0.000 0.436 29 N N 3.446 122.140 118.700 -0.011 0.000 2.362 29 N HA 0.602 5.342 4.740 0.001 0.000 0.298 29 N C -1.563 173.926 175.510 -0.035 0.000 1.048 29 N CA -0.340 52.670 53.050 -0.067 0.000 0.858 29 N CB 2.364 40.829 38.487 -0.037 0.000 1.218 29 N HN 0.397 nan 8.380 nan 0.000 0.488 30 V N 4.529 124.399 119.914 -0.074 0.000 2.378 30 V HA 0.427 4.548 4.120 0.001 0.000 0.288 30 V C 0.037 176.139 176.094 0.013 0.000 1.016 30 V CA -0.692 61.614 62.300 0.010 0.000 0.840 30 V CB 1.424 33.270 31.823 0.038 0.000 0.994 30 V HN 0.524 nan 8.190 nan 0.000 0.431 31 L N 5.239 126.484 121.223 0.037 0.000 2.295 31 L HA 0.672 5.013 4.340 0.001 0.000 0.285 31 L C -0.628 176.272 176.870 0.050 0.000 1.035 31 L CA -0.740 54.115 54.840 0.025 0.000 0.806 31 L CB 1.951 44.015 42.059 0.009 0.000 1.214 31 L HN 0.351 nan 8.230 nan 0.000 0.426 32 V N 2.901 122.844 119.914 0.048 0.000 2.407 32 V HA 0.245 4.366 4.120 0.001 0.000 0.291 32 V C 0.263 176.371 176.094 0.023 0.000 1.018 32 V CA -0.560 61.775 62.300 0.059 0.000 0.842 32 V CB 1.238 33.127 31.823 0.110 0.000 0.996 32 V HN 0.944 nan 8.190 nan 0.000 0.426 33 N N 4.500 123.204 118.700 0.006 0.000 2.740 33 N HA -0.272 4.468 4.740 0.001 0.000 0.248 33 N C 0.626 176.133 175.510 -0.004 0.000 1.062 33 N CA 1.985 55.033 53.050 -0.004 0.000 0.704 33 N CB -1.362 37.123 38.487 -0.002 0.000 0.968 33 N HN 1.591 nan 8.380 nan 0.000 0.547 34 N N -4.077 114.621 118.700 -0.005 0.000 2.782 34 N HA -0.105 4.635 4.740 0.001 0.000 0.251 34 N C -0.025 175.481 175.510 -0.006 0.000 1.101 34 N CA 2.560 55.606 53.050 -0.007 0.000 0.764 34 N CB -2.426 36.055 38.487 -0.010 0.000 1.122 34 N HN 1.491 nan 8.380 nan 0.000 0.561 35 E N -0.472 119.727 120.200 -0.003 0.000 2.272 35 E HA 0.722 5.073 4.350 0.001 0.000 0.269 35 E C 0.046 176.641 176.600 -0.008 0.000 0.877 35 E CA 0.180 56.576 56.400 -0.006 0.000 0.755 35 E CB 1.016 30.713 29.700 -0.005 0.000 1.192 35 E HN 0.849 nan 8.360 nan 0.000 0.422 36 T N 1.603 116.146 114.554 -0.019 0.000 2.829 36 T HA 0.421 4.772 4.350 0.001 0.000 0.293 36 T C 1.101 175.778 174.700 -0.039 0.000 0.970 36 T CA 0.724 62.804 62.100 -0.033 0.000 1.168 36 T CB 0.707 69.549 68.868 -0.044 0.000 0.911 36 T HN 0.866 nan 8.240 nan 0.000 0.535 37 A N 2.794 125.588 122.820 -0.044 0.000 2.259 37 A HA 0.743 5.063 4.320 0.001 0.000 0.213 37 A C 0.904 178.424 177.584 -0.107 0.000 1.209 37 A CA 0.347 52.355 52.037 -0.049 0.000 0.910 37 A CB 0.475 19.473 19.000 -0.004 0.000 0.946 37 A HN 0.984 nan 8.150 nan 0.000 0.497 38 A N -1.445 121.267 122.820 -0.181 0.000 2.594 38 A HA 0.636 4.957 4.320 0.001 0.000 0.296 38 A C -0.897 176.386 177.584 -0.502 0.000 1.061 38 A CA -0.207 51.608 52.037 -0.370 0.000 0.689 38 A CB 0.681 19.393 19.000 -0.481 0.000 1.280 38 A HN 0.199 nan 8.150 nan 0.000 0.406 39 T N 1.806 116.001 114.554 -0.599 0.000 3.031 39 T HA 0.629 4.980 4.350 0.001 0.000 0.305 39 T C -1.362 173.107 174.700 -0.385 0.000 0.985 39 T CA -0.074 61.765 62.100 -0.435 0.000 1.008 39 T CB 0.246 69.008 68.868 -0.177 0.000 1.005 39 T HN 0.410 nan 8.240 nan 0.000 0.444 40 F N 1.282 121.237 119.950 0.008 0.000 2.538 40 F HA 0.847 5.374 4.527 0.001 0.000 0.325 40 F C 0.675 176.478 175.800 0.004 0.000 1.066 40 F CA -1.173 56.826 58.000 -0.002 0.000 0.946 40 F CB 2.121 41.114 39.000 -0.011 0.000 1.199 40 F HN 0.470 nan 8.300 nan 0.000 0.473 41 S N 0.199 116.022 115.700 0.205 0.000 2.541 41 S HA 0.897 5.368 4.470 0.001 0.000 0.271 41 S C -0.768 173.878 174.600 0.078 0.000 1.133 41 S CA -0.080 58.188 58.200 0.112 0.000 0.876 41 S CB 1.703 64.948 63.200 0.074 0.000 1.105 41 S HN 1.312 nan 8.310 nan 0.000 0.470 42 G N 2.051 110.886 108.800 0.058 0.000 2.387 42 G HA2 0.449 4.409 3.960 0.001 0.000 0.294 42 G HA3 0.449 4.409 3.960 0.001 0.000 0.294 42 G C -2.386 172.535 174.900 0.036 0.000 1.509 42 G CA -0.441 44.681 45.100 0.037 0.000 0.806 42 G HN 0.630 nan 8.290 nan 0.000 0.546 43 Q N 0.197 120.014 119.800 0.028 0.000 2.321 43 Q HA 0.728 5.069 4.340 0.001 0.000 0.270 43 Q C -1.291 174.725 176.000 0.027 0.000 1.032 43 Q CA -0.653 55.167 55.803 0.028 0.000 0.784 43 Q CB 1.813 30.564 28.738 0.022 0.000 1.264 43 Q HN 1.046 nan 8.270 nan 0.000 0.448 44 S N 1.632 117.352 115.700 0.033 0.000 2.543 44 S HA 0.469 4.940 4.470 0.001 0.000 0.274 44 S C -0.311 174.311 174.600 0.037 0.000 1.149 44 S CA 0.133 58.353 58.200 0.035 0.000 0.866 44 S CB 1.171 64.397 63.200 0.043 0.000 1.111 44 S HN 0.653 nan 8.310 nan 0.000 0.457 45 T N 0.380 114.952 114.554 0.030 0.000 3.132 45 T HA 0.348 4.699 4.350 0.001 0.000 0.274 45 T C 0.222 174.938 174.700 0.027 0.000 1.011 45 T CA -0.178 61.938 62.100 0.026 0.000 0.899 45 T CB -0.400 68.479 68.868 0.018 0.000 1.089 45 T HN 0.400 nan 8.240 nan 0.000 0.543 46 N N 1.613 120.334 118.700 0.036 0.000 2.517 46 N HA 0.219 4.959 4.740 0.001 0.000 0.285 46 N C 0.076 175.619 175.510 0.056 0.000 1.528 46 N CA -0.251 52.821 53.050 0.035 0.000 0.892 46 N CB -0.400 38.104 38.487 0.028 0.000 1.356 46 N HN 0.234 nan 8.380 nan 0.000 0.495 47 N N -0.498 118.248 118.700 0.077 0.000 2.714 47 N HA -0.216 4.525 4.740 0.001 0.000 0.250 47 N C -0.679 174.965 175.510 0.223 0.000 1.117 47 N CA 0.805 53.938 53.050 0.139 0.000 0.719 47 N CB -1.174 37.354 38.487 0.068 0.000 1.081 47 N HN 0.483 nan 8.380 nan 0.000 0.557 48 A N -0.580 122.321 122.820 0.135 0.000 2.498 48 A HA 0.380 4.701 4.320 0.001 0.000 0.239 48 A C 0.613 178.224 177.584 0.045 0.000 1.068 48 A CA -0.039 52.051 52.037 0.088 0.000 0.766 48 A CB 0.608 19.630 19.000 0.037 0.000 1.003 48 A HN 0.247 nan 8.150 nan 0.000 0.497 49 V N 4.303 124.177 119.914 -0.067 0.000 2.415 49 V HA 0.027 4.148 4.120 0.001 0.000 0.267 49 V C 1.364 177.312 176.094 -0.243 0.000 1.042 49 V CA 0.777 62.885 62.300 -0.319 0.000 1.000 49 V CB 0.186 31.793 31.823 -0.360 0.000 1.015 49 V HN 0.779 nan 8.190 nan 0.000 0.478 50 I N 2.201 122.622 120.570 -0.248 0.000 3.793 50 I HA 0.585 4.755 4.170 0.001 0.000 0.315 50 I C 0.788 176.735 176.117 -0.283 0.000 1.275 50 I CA 0.354 61.557 61.300 -0.162 0.000 1.214 50 I CB 0.138 38.113 38.000 -0.042 0.000 1.018 50 I HN 0.612 nan 8.210 nan 0.000 0.439 51 G N 0.093 108.538 108.800 -0.592 0.000 2.473 51 G HA2 0.432 4.393 3.960 0.001 0.000 0.298 51 G HA3 0.432 4.393 3.960 0.001 0.000 0.298 51 G C -1.388 172.760 174.900 -1.254 0.000 1.575 51 G CA -0.243 44.166 45.100 -1.152 0.000 0.846 51 G HN 0.026 nan 8.290 nan 0.000 0.585 52 T N -0.230 113.779 114.554 -0.908 0.000 3.041 52 T HA 0.719 5.070 4.350 0.001 0.000 0.321 52 T C -1.101 173.482 174.700 -0.194 0.000 1.184 52 T CA -0.358 61.455 62.100 -0.479 0.000 1.050 52 T CB 1.811 70.498 68.868 -0.303 0.000 1.159 52 T HN 0.933 nan 8.240 nan 0.000 0.469 53 Q N 2.591 122.383 119.800 -0.014 0.000 2.522 53 Q HA 0.653 4.994 4.340 0.001 0.000 0.285 53 Q C -1.982 173.999 176.000 -0.032 0.000 0.982 53 Q CA -0.802 55.032 55.803 0.051 0.000 0.805 53 Q CB 2.222 31.099 28.738 0.233 0.000 1.457 53 Q HN 0.540 nan 8.270 nan 0.000 0.394 54 V N 3.640 123.504 119.914 -0.084 0.000 2.370 54 V HA 0.511 4.632 4.120 0.001 0.000 0.283 54 V C -0.238 175.693 176.094 -0.271 0.000 1.023 54 V CA -0.333 61.863 62.300 -0.172 0.000 0.857 54 V CB 1.077 32.837 31.823 -0.104 0.000 0.985 54 V HN 0.623 nan 8.190 nan 0.000 0.443 55 L N 3.680 124.562 121.223 -0.569 0.000 2.256 55 L HA 0.681 5.021 4.340 0.001 0.000 0.261 55 L C -0.256 176.291 176.870 -0.538 0.000 1.022 55 L CA -0.803 53.667 54.840 -0.616 0.000 0.828 55 L CB 2.073 43.607 42.059 -0.875 0.000 1.374 55 L HN 0.526 nan 8.230 nan 0.000 0.436 56 N N -0.581 117.999 118.700 -0.199 0.000 2.314 56 N HA 0.132 4.872 4.740 0.001 0.000 0.294 56 N C 0.442 176.086 175.510 0.224 0.000 1.029 56 N CA -0.124 52.941 53.050 0.025 0.000 0.845 56 N CB 2.127 40.613 38.487 -0.001 0.000 1.321 56 N HN 0.671 nan 8.380 nan 0.000 0.481 57 S N 1.820 117.693 115.700 0.289 0.000 2.474 57 S HA 0.090 4.561 4.470 0.001 0.000 0.235 57 S C 1.189 175.814 174.600 0.041 0.000 0.997 57 S CA 0.682 58.967 58.200 0.140 0.000 0.949 57 S CB -0.669 62.466 63.200 -0.109 0.000 0.766 57 S HN 1.052 nan 8.310 nan 0.000 0.517 58 G N 0.733 109.554 108.800 0.035 0.000 2.697 58 G HA2 -0.263 3.698 3.960 0.001 0.000 0.240 58 G HA3 -0.263 3.698 3.960 0.001 0.000 0.240 58 G C 0.659 175.553 174.900 -0.011 0.000 1.346 58 G CA -0.072 45.034 45.100 0.010 0.000 0.887 58 G HN 0.482 nan 8.290 nan 0.000 0.569 59 S N -0.019 115.674 115.700 -0.011 0.000 2.348 59 S HA -0.142 4.329 4.470 0.001 0.000 0.221 59 S C 2.873 177.458 174.600 -0.025 0.000 1.033 59 S CA 2.795 60.986 58.200 -0.016 0.000 1.010 59 S CB -0.573 62.620 63.200 -0.011 0.000 0.891 59 S HN 1.834 nan 8.310 nan 0.000 0.442 60 S N 0.734 116.419 115.700 -0.025 0.000 2.428 60 S HA 0.166 4.637 4.470 0.001 0.000 0.230 60 S C 1.774 176.343 174.600 -0.052 0.000 1.014 60 S CA 1.017 59.198 58.200 -0.032 0.000 0.957 60 S CB -0.818 62.366 63.200 -0.026 0.000 0.784 60 S HN 0.931 nan 8.310 nan 0.000 0.499 61 G N 1.367 110.126 108.800 -0.069 0.000 2.155 61 G HA2 -0.340 3.621 3.960 0.001 0.000 0.257 61 G HA3 -0.340 3.621 3.960 0.001 0.000 0.257 61 G C -0.028 174.791 174.900 -0.136 0.000 0.983 61 G CA 0.538 45.561 45.100 -0.127 0.000 0.676 61 G HN 0.780 nan 8.290 nan 0.000 0.528 62 K N 0.546 120.897 120.400 -0.082 0.000 2.316 62 K HA 0.517 4.838 4.320 0.001 0.000 0.289 62 K C -0.234 176.330 176.600 -0.061 0.000 1.070 62 K CA -0.460 55.787 56.287 -0.066 0.000 0.928 62 K CB 0.704 33.179 32.500 -0.042 0.000 1.039 62 K HN 0.037 nan 8.250 nan 0.000 0.480 63 V N 4.866 124.740 119.914 -0.067 0.000 2.540 63 V HA 0.290 4.410 4.120 0.001 0.000 0.302 63 V C -0.646 175.466 176.094 0.031 0.000 1.035 63 V CA -0.784 61.500 62.300 -0.026 0.000 0.873 63 V CB 1.500 33.231 31.823 -0.153 0.000 0.992 63 V HN 0.813 nan 8.190 nan 0.000 0.428 64 Q N 3.295 123.118 119.800 0.040 0.000 2.323 64 Q HA 0.696 5.037 4.340 0.001 0.000 0.271 64 Q C -1.938 174.102 176.000 0.066 0.000 1.048 64 Q CA -0.497 55.313 55.803 0.012 0.000 0.792 64 Q CB 2.467 31.189 28.738 -0.026 0.000 1.280 64 Q HN 0.568 nan 8.270 nan 0.000 0.441 65 V N 4.089 124.054 119.914 0.085 0.000 2.427 65 V HA 0.391 4.512 4.120 0.001 0.000 0.286 65 V C -0.543 175.596 176.094 0.076 0.000 1.034 65 V CA -0.460 61.915 62.300 0.125 0.000 0.893 65 V CB 1.556 33.514 31.823 0.225 0.000 0.982 65 V HN 0.812 nan 8.190 nan 0.000 0.452 66 Q N 3.180 123.019 119.800 0.066 0.000 2.365 66 Q HA 0.784 5.124 4.340 0.001 0.000 0.269 66 Q C -1.526 174.512 176.000 0.064 0.000 1.061 66 Q CA -0.756 55.077 55.803 0.050 0.000 0.816 66 Q CB 3.069 31.823 28.738 0.026 0.000 1.325 66 Q HN 0.537 nan 8.270 nan 0.000 0.446 67 V N 1.401 121.355 119.914 0.066 0.000 2.709 67 V HA 0.695 4.816 4.120 0.001 0.000 0.308 67 V C -0.645 175.480 176.094 0.052 0.000 1.062 67 V CA -0.545 61.797 62.300 0.072 0.000 0.901 67 V CB 1.884 33.763 31.823 0.094 0.000 1.003 67 V HN 0.951 nan 8.190 nan 0.000 0.425 68 S N 2.910 118.636 115.700 0.044 0.000 2.607 68 S HA 0.886 5.357 4.470 0.001 0.000 0.273 68 S C -1.356 173.262 174.600 0.029 0.000 1.148 68 S CA -0.820 57.398 58.200 0.031 0.000 0.833 68 S CB 2.225 65.439 63.200 0.023 0.000 1.130 68 S HN 0.518 nan 8.310 nan 0.000 0.470 69 V N 1.662 121.589 119.914 0.021 0.000 2.488 69 V HA 0.684 4.805 4.120 0.001 0.000 0.293 69 V C 0.754 176.856 176.094 0.013 0.000 1.027 69 V CA 0.101 62.412 62.300 0.018 0.000 0.862 69 V CB 0.086 31.918 31.823 0.013 0.000 1.008 69 V HN 1.720 nan 8.190 nan 0.000 0.428 70 N N 2.551 121.259 118.700 0.014 0.000 2.725 70 N HA -0.025 4.716 4.740 0.001 0.000 0.249 70 N C 1.832 177.347 175.510 0.009 0.000 1.103 70 N CA 1.787 54.843 53.050 0.010 0.000 0.707 70 N CB -1.445 37.047 38.487 0.008 0.000 1.043 70 N HN 2.551 nan 8.380 nan 0.000 0.553 71 G N -3.367 105.440 108.800 0.010 0.000 2.268 71 G HA2 -0.038 3.922 3.960 0.001 0.000 0.240 71 G HA3 -0.038 3.922 3.960 0.001 0.000 0.240 71 G C 0.418 175.324 174.900 0.009 0.000 1.010 71 G CA 0.901 46.007 45.100 0.009 0.000 0.618 71 G HN 1.810 nan 8.290 nan 0.000 0.516 72 R N 1.250 121.756 120.500 0.009 0.000 2.399 72 R HA 0.449 4.790 4.340 0.001 0.000 0.324 72 R C -2.319 173.989 176.300 0.013 0.000 1.030 72 R CA -0.452 55.653 56.100 0.009 0.000 0.984 72 R CB -0.064 30.240 30.300 0.006 0.000 0.961 72 R HN 0.433 nan 8.270 nan 0.000 0.433 73 P HA 0.115 nan 4.420 nan 0.000 0.271 73 P C -0.577 176.738 177.300 0.025 0.000 1.233 73 P CA 0.235 63.347 63.100 0.020 0.000 0.764 73 P CB 0.686 32.397 31.700 0.018 0.000 0.825 74 S N 2.173 117.892 115.700 0.033 0.000 2.584 74 S HA 0.157 4.628 4.470 0.001 0.000 0.273 74 S C 0.046 174.687 174.600 0.067 0.000 1.311 74 S CA -0.347 57.875 58.200 0.036 0.000 1.034 74 S CB 0.344 63.567 63.200 0.038 0.000 0.939 74 S HN 0.454 nan 8.310 nan 0.000 0.513 75 D N 1.158 121.611 120.400 0.088 0.000 2.345 75 D HA 0.407 5.048 4.640 0.001 0.000 0.247 75 D C -0.699 175.771 176.300 0.283 0.000 1.108 75 D CA -0.083 54.020 54.000 0.171 0.000 0.894 75 D CB 0.420 41.354 40.800 0.223 0.000 1.203 75 D HN 0.294 nan 8.370 nan 0.000 0.430 76 L N 2.529 123.880 121.223 0.214 0.000 2.319 76 L HA 0.685 5.026 4.340 0.001 0.000 0.267 76 L C -0.553 176.349 176.870 0.053 0.000 1.011 76 L CA -1.387 53.566 54.840 0.189 0.000 0.818 76 L CB 1.829 43.953 42.059 0.108 0.000 1.316 76 L HN 0.291 nan 8.230 nan 0.000 0.432 77 V N -1.184 118.738 119.914 0.013 0.000 2.789 77 V HA 0.967 5.088 4.120 0.001 0.000 0.311 77 V C -0.462 175.648 176.094 0.027 0.000 1.073 77 V CA -0.367 61.871 62.300 -0.103 0.000 0.921 77 V CB 1.616 33.255 31.823 -0.306 0.000 1.009 77 V HN 0.937 nan 8.190 nan 0.000 0.426 78 S N 1.809 117.534 115.700 0.042 0.000 2.615 78 S HA 1.030 5.501 4.470 0.001 0.000 0.269 78 S C -0.597 174.105 174.600 0.169 0.000 1.161 78 S CA -0.266 58.032 58.200 0.164 0.000 0.817 78 S CB 1.479 64.807 63.200 0.214 0.000 1.131 78 S HN 2.735 nan 8.310 nan 0.000 0.467 79 A N 0.387 123.377 122.820 0.283 0.000 2.567 79 A HA 0.759 5.080 4.320 0.001 0.000 0.291 79 A C -1.780 175.949 177.584 0.240 0.000 1.048 79 A CA -0.636 51.537 52.037 0.227 0.000 0.661 79 A CB 1.383 20.444 19.000 0.102 0.000 1.288 79 A HN 0.981 nan 8.150 nan 0.000 0.424 80 Q N 0.630 120.541 119.800 0.185 0.000 2.353 80 Q HA 0.710 5.051 4.340 0.001 0.000 0.268 80 Q C -1.833 174.198 176.000 0.052 0.000 1.045 80 Q CA -0.633 55.226 55.803 0.093 0.000 0.811 80 Q CB 2.115 30.944 28.738 0.152 0.000 1.305 80 Q HN 0.739 nan 8.270 nan 0.000 0.447 81 V N 5.043 124.973 119.914 0.027 0.000 2.656 81 V HA 0.548 4.669 4.120 0.001 0.000 0.307 81 V C -0.553 175.562 176.094 0.035 0.000 1.051 81 V CA -0.657 61.658 62.300 0.026 0.000 0.893 81 V CB 1.966 33.785 31.823 -0.005 0.000 0.999 81 V HN 0.726 nan 8.190 nan 0.000 0.426 82 I N 5.174 125.748 120.570 0.005 0.000 2.436 82 I HA 0.486 4.657 4.170 0.001 0.000 0.289 82 I C -0.780 175.340 176.117 0.006 0.000 1.010 82 I CA -0.461 60.821 61.300 -0.030 0.000 1.098 82 I CB 1.805 39.770 38.000 -0.057 0.000 1.266 82 I HN 0.313 nan 8.210 nan 0.000 0.434 83 L N 4.746 125.986 121.223 0.028 0.000 2.322 83 L HA 0.345 4.686 4.340 0.001 0.000 0.279 83 L C 1.122 177.993 176.870 0.001 0.000 1.036 83 L CA -0.511 54.348 54.840 0.032 0.000 0.807 83 L CB 1.588 43.699 42.059 0.086 0.000 1.226 83 L HN 0.726 nan 8.230 nan 0.000 0.433 84 T N 2.165 116.719 114.554 0.000 0.000 3.799 84 T HA -0.273 4.078 4.350 0.001 0.000 0.358 84 T C 0.992 175.685 174.700 -0.011 0.000 0.759 84 T CA 1.264 63.362 62.100 -0.004 0.000 1.869 84 T CB -1.219 67.648 68.868 -0.002 0.000 1.837 84 T HN 0.904 nan 8.240 nan 0.000 0.762 85 N N -0.945 117.747 118.700 -0.014 0.000 2.708 85 N HA -0.218 4.523 4.740 0.001 0.000 0.251 85 N C 0.494 175.989 175.510 -0.025 0.000 1.123 85 N CA 2.275 55.317 53.050 -0.014 0.000 0.739 85 N CB -0.987 37.498 38.487 -0.003 0.000 1.113 85 N HN 0.756 nan 8.380 nan 0.000 0.561 86 E N -2.460 117.710 120.200 -0.050 0.000 2.614 86 E HA 0.236 4.587 4.350 0.001 0.000 0.201 86 E C -0.301 176.207 176.600 -0.154 0.000 0.889 86 E CA 0.043 56.402 56.400 -0.068 0.000 1.564 86 E CB 0.209 29.885 29.700 -0.040 0.000 1.623 86 E HN 0.281 nan 8.360 nan 0.000 0.898 87 L N 3.051 124.170 121.223 -0.174 0.000 2.257 87 L HA 0.532 4.873 4.340 0.001 0.000 0.290 87 L C -1.138 175.450 176.870 -0.470 0.000 1.044 87 L CA -0.354 54.301 54.840 -0.308 0.000 0.810 87 L CB 0.509 42.466 42.059 -0.169 0.000 1.193 87 L HN -0.029 nan 8.230 nan 0.000 0.425 88 N N 4.920 123.094 118.700 -0.876 0.000 2.399 88 N HA 0.616 5.357 4.740 0.001 0.000 0.295 88 N C -1.571 173.236 175.510 -1.170 0.000 1.048 88 N CA -0.049 52.326 53.050 -1.125 0.000 0.886 88 N CB 1.146 38.319 38.487 -2.189 0.000 1.185 88 N HN 0.309 nan 8.380 nan 0.000 0.487 89 F N 0.670 120.299 119.950 -0.536 0.000 2.507 89 F HA 0.637 5.165 4.527 0.001 0.000 0.328 89 F C -0.118 175.497 175.800 -0.309 0.000 1.136 89 F CA -1.105 56.702 58.000 -0.322 0.000 0.930 89 F CB 1.632 40.520 39.000 -0.186 0.000 1.166 89 F HN 0.396 nan 8.300 nan 0.000 0.436 90 A N 5.410 128.135 122.820 -0.159 0.000 2.273 90 A HA 0.854 5.174 4.320 0.001 0.000 0.315 90 A C -1.057 176.354 177.584 -0.288 0.000 1.256 90 A CA -0.517 51.188 52.037 -0.553 0.000 0.851 90 A CB 0.412 18.732 19.000 -1.133 0.000 1.172 90 A HN 0.792 nan 8.150 nan 0.000 0.508 91 L N 2.837 124.012 121.223 -0.080 0.000 2.346 91 L HA 0.753 5.094 4.340 0.001 0.000 0.276 91 L C -0.770 176.248 176.870 0.247 0.000 1.006 91 L CA -0.957 53.944 54.840 0.103 0.000 0.817 91 L CB 1.999 44.103 42.059 0.075 0.000 1.272 91 L HN 0.389 nan 8.230 nan 0.000 0.421 92 V N 0.976 121.035 119.914 0.243 0.000 2.760 92 V HA 0.796 4.917 4.120 0.001 0.000 0.309 92 V C 0.108 176.324 176.094 0.202 0.000 1.077 92 V CA -0.515 61.940 62.300 0.258 0.000 0.910 92 V CB 1.968 33.974 31.823 0.305 0.000 1.008 92 V HN 0.879 nan 8.190 nan 0.000 0.424 93 G N 1.848 110.761 108.800 0.188 0.000 2.481 93 G HA2 0.788 4.749 3.960 0.001 0.000 0.315 93 G HA3 0.788 4.749 3.960 0.001 0.000 0.315 93 G C -0.706 174.364 174.900 0.284 0.000 1.231 93 G CA -0.366 44.862 45.100 0.213 0.000 0.968 93 G HN 1.015 nan 8.290 nan 0.000 0.482 94 S N -1.305 114.553 115.700 0.264 0.000 2.546 94 S HA 0.746 5.217 4.470 0.001 0.000 0.274 94 S C -1.358 173.255 174.600 0.021 0.000 1.121 94 S CA -0.747 57.587 58.200 0.225 0.000 0.887 94 S CB 2.421 65.707 63.200 0.144 0.000 1.094 94 S HN 0.843 nan 8.310 nan 0.000 0.474 95 E N 0.700 120.800 120.200 -0.167 0.000 2.191 95 E HA 0.384 4.735 4.350 0.001 0.000 0.263 95 E C -0.608 175.883 176.600 -0.181 0.000 0.881 95 E CA -0.355 55.794 56.400 -0.418 0.000 0.757 95 E CB 1.379 30.413 29.700 -1.111 0.000 1.147 95 E HN 0.889 nan 8.360 nan 0.000 0.414 96 D N 2.375 122.702 120.400 -0.123 0.000 2.350 96 D HA 0.226 4.867 4.640 0.001 0.000 0.213 96 D C 1.039 177.303 176.300 -0.060 0.000 1.031 96 D CA 0.797 54.760 54.000 -0.061 0.000 0.861 96 D CB 0.716 41.497 40.800 -0.032 0.000 0.926 96 D HN 0.501 nan 8.370 nan 0.000 0.520 97 G N -0.202 108.544 108.800 -0.090 0.000 3.382 97 G HA2 0.353 4.314 3.960 0.001 0.000 0.183 97 G HA3 0.353 4.314 3.960 0.001 0.000 0.183 97 G C 0.295 175.148 174.900 -0.078 0.000 1.246 97 G CA 0.112 45.173 45.100 -0.065 0.000 0.828 97 G HN 0.213 nan 8.290 nan 0.000 0.728 98 T N -3.255 111.259 114.554 -0.066 0.000 3.231 98 T HA 0.404 4.755 4.350 0.001 0.000 0.292 98 T C 0.949 175.614 174.700 -0.058 0.000 1.001 98 T CA 1.271 63.339 62.100 -0.053 0.000 0.920 98 T CB 0.131 68.985 68.868 -0.022 0.000 1.140 98 T HN 0.460 nan 8.240 nan 0.000 0.525 99 D N 0.449 120.797 120.400 -0.087 0.000 2.324 99 D HA 0.259 4.899 4.640 0.001 0.000 0.235 99 D C 1.374 177.630 176.300 -0.072 0.000 1.095 99 D CA 0.613 54.572 54.000 -0.069 0.000 0.871 99 D CB -1.852 38.911 40.800 -0.062 0.000 0.906 99 D HN 0.972 nan 8.370 nan 0.000 0.522 100 N N -1.636 117.005 118.700 -0.098 0.000 2.644 100 N HA -0.052 4.689 4.740 0.001 0.000 0.248 100 N C 0.542 176.059 175.510 0.010 0.000 1.150 100 N CA 1.853 54.902 53.050 -0.001 0.000 0.727 100 N CB -2.471 36.067 38.487 0.085 0.000 1.091 100 N HN 1.310 nan 8.380 nan 0.000 0.556 101 D N -0.969 119.368 120.400 -0.105 0.000 2.505 101 D HA 0.551 5.192 4.640 0.001 0.000 0.242 101 D C 0.088 176.329 176.300 -0.099 0.000 1.136 101 D CA -0.430 53.545 54.000 -0.041 0.000 0.954 101 D CB -0.550 40.224 40.800 -0.043 0.000 1.002 101 D HN 0.652 nan 8.370 nan 0.000 0.512 102 Y N 1.145 121.458 120.300 0.022 0.000 2.550 102 Y HA 0.069 4.619 4.550 0.001 0.000 0.351 102 Y C 1.883 177.804 175.900 0.036 0.000 1.160 102 Y CA 0.190 58.308 58.100 0.031 0.000 1.337 102 Y CB 0.071 38.549 38.460 0.030 0.000 1.196 102 Y HN 0.629 nan 8.280 nan 0.000 0.498 103 N N -2.210 116.542 118.700 0.088 0.000 2.184 103 N HA -0.054 4.686 4.740 0.001 0.000 0.206 103 N C 0.738 176.282 175.510 0.057 0.000 1.151 103 N CA 0.281 53.374 53.050 0.073 0.000 0.878 103 N CB -0.125 38.389 38.487 0.044 0.000 1.014 103 N HN 0.163 nan 8.380 nan 0.000 0.512 104 D N 1.175 121.593 120.400 0.030 0.000 2.133 104 D HA -0.081 4.560 4.640 0.001 0.000 0.195 104 D C 0.212 176.552 176.300 0.067 0.000 0.997 104 D CA 1.467 55.483 54.000 0.027 0.000 0.840 104 D CB 0.129 40.925 40.800 -0.007 0.000 0.947 104 D HN 0.514 nan 8.370 nan 0.000 0.452 105 A N 0.240 123.117 122.820 0.094 0.000 2.408 105 A HA 0.528 4.849 4.320 0.001 0.000 0.295 105 A C -0.938 176.749 177.584 0.171 0.000 1.040 105 A CA -0.572 51.546 52.037 0.135 0.000 0.707 105 A CB 2.045 21.120 19.000 0.125 0.000 1.235 105 A HN -0.081 nan 8.150 nan 0.000 0.418 106 V N 2.609 122.658 119.914 0.226 0.000 2.540 106 V HA 0.607 4.728 4.120 0.001 0.000 0.302 106 V C -0.496 175.809 176.094 0.352 0.000 1.035 106 V CA -0.526 61.922 62.300 0.247 0.000 0.873 106 V CB 1.728 33.653 31.823 0.169 0.000 0.992 106 V HN 0.708 nan 8.190 nan 0.000 0.428 107 V N 5.154 125.247 119.914 0.298 0.000 2.540 107 V HA 0.568 4.689 4.120 0.001 0.000 0.302 107 V C -0.474 175.793 176.094 0.290 0.000 1.035 107 V CA -0.637 61.847 62.300 0.307 0.000 0.873 107 V CB 2.084 34.075 31.823 0.280 0.000 0.992 107 V HN 0.584 nan 8.190 nan 0.000 0.428 108 V N 6.120 126.222 119.914 0.313 0.000 2.409 108 V HA 0.544 4.664 4.120 0.001 0.000 0.291 108 V C -0.329 175.909 176.094 0.240 0.000 1.020 108 V CA -0.381 62.083 62.300 0.272 0.000 0.848 108 V CB 1.841 33.869 31.823 0.341 0.000 0.990 108 V HN 0.697 nan 8.190 nan 0.000 0.430 109 I N 6.292 126.975 120.570 0.188 0.000 2.406 109 I HA 0.520 4.691 4.170 0.001 0.000 0.290 109 I C -0.552 175.683 176.117 0.197 0.000 0.999 109 I CA -0.382 61.061 61.300 0.238 0.000 1.124 109 I CB 1.806 39.908 38.000 0.170 0.000 1.289 109 I HN 0.777 nan 8.210 nan 0.000 0.441 110 N N 6.481 125.321 118.700 0.234 0.000 2.242 110 N HA 0.551 5.292 4.740 0.001 0.000 0.292 110 N C -1.718 173.930 175.510 0.229 0.000 1.125 110 N CA -0.673 52.381 53.050 0.007 0.000 0.783 110 N CB 2.518 40.903 38.487 -0.170 0.000 1.558 110 N HN 0.724 nan 8.380 nan 0.000 0.472 111 W N -0.237 120.965 121.300 -0.163 0.000 3.153 111 W HA 0.641 5.302 4.660 0.001 0.000 0.316 111 W C -3.198 173.240 176.519 -0.134 0.000 1.255 111 W CA -1.417 55.881 57.345 -0.078 0.000 1.192 111 W CB 0.480 29.943 29.460 0.004 0.000 1.400 111 W HN 0.334 nan 8.180 nan 0.000 0.568 112 P HA 0.360 nan 4.420 nan 0.000 0.276 112 P C -0.634 176.727 177.300 0.102 0.000 1.261 112 P CA -0.098 63.130 63.100 0.212 0.000 0.800 112 P CB 1.970 33.764 31.700 0.157 0.000 1.066 113 L N -0.272 121.016 121.223 0.109 0.000 2.492 113 L HA 0.572 4.913 4.340 0.001 0.000 0.263 113 L C 1.541 178.434 176.870 0.039 0.000 1.062 113 L CA -0.966 53.910 54.840 0.060 0.000 0.817 113 L CB 0.439 42.533 42.059 0.059 0.000 1.441 113 L HN 0.442 nan 8.230 nan 0.000 0.493 114 G N 0.000 108.814 108.800 0.024 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