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 2jdp_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSAGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 T N 2.955 117.487 114.554 -0.037 0.000 2.934 2 T HA 0.389 4.752 4.350 0.021 0.000 0.306 2 T C -0.137 174.518 174.700 -0.076 0.000 1.042 2 T CA 0.482 62.550 62.100 -0.054 0.000 1.145 2 T CB 0.065 68.894 68.868 -0.065 0.000 0.982 2 T HN 0.518 nan 8.240 nan 0.000 0.544 3 Q N 0.641 120.390 119.800 -0.085 0.000 2.423 3 Q HA 0.531 4.884 4.340 0.021 0.000 0.278 3 Q C 0.859 176.758 176.000 -0.169 0.000 1.097 3 Q CA -0.426 55.313 55.803 -0.107 0.000 0.809 3 Q CB 2.093 30.809 28.738 -0.037 0.000 1.391 3 Q HN 0.990 nan 8.270 nan 0.000 0.428 4 G N 0.174 108.796 108.800 -0.297 0.000 2.143 4 G HA2 -0.219 3.754 3.960 0.021 0.000 0.249 4 G HA3 -0.219 3.754 3.960 0.021 0.000 0.249 4 G C -0.266 174.257 174.900 -0.628 0.000 0.981 4 G CA 0.216 45.112 45.100 -0.340 0.000 0.665 4 G HN 0.334 nan 8.290 nan 0.000 0.528 5 V N 0.583 120.010 119.914 -0.812 0.000 2.448 5 V HA 0.828 4.961 4.120 0.021 0.000 0.295 5 V C -0.440 175.177 176.094 -0.794 0.000 1.025 5 V CA -0.674 61.271 62.300 -0.592 0.000 0.859 5 V CB 1.330 32.985 31.823 -0.279 0.000 0.988 5 V HN 0.247 nan 8.190 nan 0.000 0.431 6 F N 1.096 121.023 119.950 -0.039 0.000 2.569 6 F HA 0.512 5.050 4.527 0.017 0.000 0.312 6 F C 0.409 176.148 175.800 -0.102 0.000 1.109 6 F CA -0.716 57.261 58.000 -0.037 0.000 0.919 6 F CB 2.159 41.144 39.000 -0.025 0.000 1.211 6 F HN 0.251 nan 8.300 nan 0.000 0.446 7 T N 4.680 119.296 114.554 0.102 0.000 2.738 7 T HA 0.543 4.906 4.350 0.021 0.000 0.298 7 T C -0.208 174.451 174.700 -0.068 0.000 0.962 7 T CA -0.308 61.788 62.100 -0.006 0.000 0.972 7 T CB 0.159 69.035 68.868 0.013 0.000 0.928 7 T HN 0.158 nan 8.240 nan 0.000 0.474 8 L N 5.399 126.462 121.223 -0.266 0.000 2.387 8 L HA 0.529 4.882 4.340 0.021 0.000 0.266 8 L C -1.964 174.739 176.870 -0.278 0.000 1.059 8 L CA -2.368 52.165 54.840 -0.512 0.000 0.801 8 L CB 0.020 41.510 42.059 -0.947 0.000 1.223 8 L HN 0.345 nan 8.230 nan 0.000 0.456 9 P HA 0.158 nan 4.420 nan 0.000 0.269 9 P C -0.998 176.227 177.300 -0.125 0.000 1.209 9 P CA -0.442 62.592 63.100 -0.110 0.000 0.776 9 P CB 0.370 32.047 31.700 -0.038 0.000 0.876 10 A N 2.653 125.434 122.820 -0.066 0.000 2.466 10 A HA 0.149 4.482 4.320 0.021 0.000 0.238 10 A C 0.962 178.525 177.584 -0.035 0.000 1.074 10 A CA 0.177 52.185 52.037 -0.049 0.000 0.774 10 A CB -0.917 18.067 19.000 -0.027 0.000 1.015 10 A HN 0.698 nan 8.150 nan 0.000 0.498 11 N N -0.699 117.988 118.700 -0.022 0.000 2.725 11 N HA -0.145 4.608 4.740 0.021 0.000 0.251 11 N C -0.537 174.971 175.510 -0.003 0.000 1.031 11 N CA 1.507 54.553 53.050 -0.007 0.000 0.720 11 N CB -1.128 37.356 38.487 -0.004 0.000 0.930 11 N HN 0.765 nan 8.380 nan 0.000 0.543 12 T N 0.949 115.499 114.554 -0.006 0.000 2.861 12 T HA 0.398 4.761 4.350 0.021 0.000 0.287 12 T C 0.153 174.887 174.700 0.058 0.000 1.003 12 T CA -0.756 61.346 62.100 0.003 0.000 0.977 12 T CB 1.531 70.362 68.868 -0.062 0.000 0.996 12 T HN 0.105 nan 8.240 nan 0.000 0.448 13 R N 1.973 122.508 120.500 0.059 0.000 2.543 13 R HA 0.559 4.912 4.340 0.021 0.000 0.277 13 R C -0.608 175.792 176.300 0.167 0.000 1.074 13 R CA -0.213 55.914 56.100 0.046 0.000 1.076 13 R CB 0.371 30.677 30.300 0.009 0.000 0.993 13 R HN 0.646 nan 8.270 nan 0.000 0.459 14 F N -1.960 117.986 119.950 -0.008 0.000 2.613 14 F HA 0.652 5.189 4.527 0.017 0.000 0.310 14 F C -0.230 175.607 175.800 0.061 0.000 1.085 14 F CA -1.366 56.664 58.000 0.051 0.000 0.945 14 F CB 1.105 40.100 39.000 -0.009 0.000 1.298 14 F HN 0.485 nan 8.300 nan 0.000 0.455 15 G N 0.808 109.748 108.800 0.233 0.000 2.367 15 G HA2 0.554 4.527 3.960 0.021 0.000 0.314 15 G HA3 0.554 4.527 3.960 0.021 0.000 0.314 15 G C -1.815 173.241 174.900 0.260 0.000 1.130 15 G CA -0.965 44.206 45.100 0.118 0.000 0.864 15 G HN 0.994 nan 8.290 nan 0.000 0.486 16 V N 1.413 121.438 119.914 0.185 0.000 2.638 16 V HA 0.820 4.953 4.120 0.021 0.000 0.306 16 V C -0.586 175.603 176.094 0.160 0.000 1.052 16 V CA -0.367 62.096 62.300 0.273 0.000 0.885 16 V CB 2.240 34.297 31.823 0.391 0.000 0.999 16 V HN 0.840 nan 8.190 nan 0.000 0.424 17 T N 5.928 120.532 114.554 0.083 0.000 2.921 17 T HA 0.800 5.163 4.350 0.021 0.000 0.297 17 T C -0.580 173.978 174.700 -0.236 0.000 1.013 17 T CA -0.082 61.904 62.100 -0.189 0.000 0.990 17 T CB 1.591 70.320 68.868 -0.232 0.000 1.023 17 T HN 1.137 nan 8.240 nan 0.000 0.447 18 A N 2.891 125.465 122.820 -0.410 0.000 2.342 18 A HA 0.915 5.248 4.320 0.021 0.000 0.323 18 A C -1.251 176.071 177.584 -0.436 0.000 1.125 18 A CA -0.660 51.248 52.037 -0.215 0.000 0.785 18 A CB 0.637 19.689 19.000 0.088 0.000 1.221 18 A HN 0.697 nan 8.150 nan 0.000 0.463 19 F N 0.820 120.791 119.950 0.036 0.000 2.522 19 F HA 0.715 5.258 4.527 0.026 0.000 0.324 19 F C 0.593 176.414 175.800 0.036 0.000 1.077 19 F CA -0.472 57.541 58.000 0.021 0.000 0.944 19 F CB 2.406 41.421 39.000 0.025 0.000 1.175 19 F HN 0.698 nan 8.300 nan 0.000 0.468 20 A N 1.823 124.765 122.820 0.202 0.000 2.342 20 A HA 0.710 5.043 4.320 0.021 0.000 0.323 20 A C -0.723 176.924 177.584 0.104 0.000 1.125 20 A CA -0.660 51.454 52.037 0.128 0.000 0.785 20 A CB 0.808 19.858 19.000 0.083 0.000 1.221 20 A HN 0.795 nan 8.150 nan 0.000 0.463 21 N N 1.112 119.858 118.700 0.077 0.000 2.687 21 N HA 0.291 5.044 4.740 0.021 0.000 0.275 21 N C -1.270 174.259 175.510 0.032 0.000 1.789 21 N CA 0.060 53.140 53.050 0.049 0.000 0.806 21 N CB 1.378 39.890 38.487 0.042 0.000 1.256 21 N HN 0.594 nan 8.380 nan 0.000 0.500 22 S N -0.903 114.815 115.700 0.029 0.000 2.565 22 S HA 0.575 5.058 4.470 0.021 0.000 0.269 22 S C 0.345 174.955 174.600 0.017 0.000 1.153 22 S CA -0.179 58.031 58.200 0.017 0.000 0.835 22 S CB 1.343 64.551 63.200 0.013 0.000 1.122 22 S HN 0.241 nan 8.310 nan 0.000 0.462 23 A N 2.101 124.926 122.820 0.010 0.000 2.066 23 A HA 0.368 4.700 4.320 0.021 0.000 0.218 23 A C 1.225 178.815 177.584 0.011 0.000 1.157 23 A CA 1.169 53.212 52.037 0.010 0.000 0.670 23 A CB -1.095 17.908 19.000 0.006 0.000 0.804 23 A HN 1.143 nan 8.150 nan 0.000 0.453 24 G N -0.763 108.043 108.800 0.010 0.000 2.476 24 G HA2 0.432 4.405 3.960 0.021 0.000 0.269 24 G HA3 0.432 4.405 3.960 0.021 0.000 0.269 24 G C -0.222 174.689 174.900 0.018 0.000 1.195 24 G CA -0.123 44.983 45.100 0.011 0.000 0.843 24 G HN 0.099 nan 8.290 nan 0.000 0.545 25 T N 2.848 117.414 114.554 0.019 0.000 2.799 25 T HA 0.158 4.520 4.350 0.021 0.000 0.296 25 T C 0.207 174.926 174.700 0.032 0.000 0.947 25 T CA 0.081 62.197 62.100 0.026 0.000 1.141 25 T CB 0.646 69.528 68.868 0.023 0.000 0.891 25 T HN 0.372 nan 8.240 nan 0.000 0.533 26 Q N 2.567 122.393 119.800 0.043 0.000 2.243 26 Q HA 0.368 4.721 4.340 0.021 0.000 0.252 26 Q C -0.174 175.864 176.000 0.064 0.000 0.909 26 Q CA -0.173 55.663 55.803 0.054 0.000 0.922 26 Q CB 1.537 30.317 28.738 0.070 0.000 1.215 26 Q HN 0.516 nan 8.270 nan 0.000 0.427 27 T N 1.833 116.421 114.554 0.057 0.000 2.791 27 T HA 0.437 4.800 4.350 0.021 0.000 0.288 27 T C -0.349 174.387 174.700 0.060 0.000 0.999 27 T CA -0.430 61.704 62.100 0.058 0.000 0.952 27 T CB 1.071 69.958 68.868 0.032 0.000 0.938 27 T HN 0.210 nan 8.240 nan 0.000 0.444 28 V N 4.925 124.887 119.914 0.079 0.000 2.398 28 V HA 0.458 4.590 4.120 0.021 0.000 0.286 28 V C 0.175 176.237 176.094 -0.054 0.000 1.026 28 V CA -0.939 61.402 62.300 0.068 0.000 0.868 28 V CB 1.482 33.417 31.823 0.186 0.000 0.982 28 V HN 0.787 nan 8.190 nan 0.000 0.443 29 N N 3.345 122.017 118.700 -0.045 0.000 2.372 29 N HA 0.527 5.280 4.740 0.021 0.000 0.285 29 N C -1.423 174.050 175.510 -0.062 0.000 1.008 29 N CA -0.310 52.685 53.050 -0.091 0.000 0.880 29 N CB 2.244 40.702 38.487 -0.048 0.000 1.239 29 N HN 0.414 nan 8.380 nan 0.000 0.484 30 V N 5.044 124.896 119.914 -0.103 0.000 2.357 30 V HA 0.403 4.535 4.120 0.021 0.000 0.284 30 V C 0.236 176.332 176.094 0.003 0.000 1.018 30 V CA -0.670 61.624 62.300 -0.010 0.000 0.841 30 V CB 1.285 33.117 31.823 0.015 0.000 0.991 30 V HN 0.487 nan 8.190 nan 0.000 0.437 31 L N 5.371 126.611 121.223 0.027 0.000 2.307 31 L HA 0.673 5.025 4.340 0.021 0.000 0.282 31 L C -0.550 176.348 176.870 0.046 0.000 1.051 31 L CA -0.700 54.152 54.840 0.020 0.000 0.804 31 L CB 1.814 43.874 42.059 0.003 0.000 1.197 31 L HN 0.334 nan 8.230 nan 0.000 0.431 32 V N 2.607 122.547 119.914 0.044 0.000 2.444 32 V HA 0.242 4.375 4.120 0.021 0.000 0.294 32 V C 0.280 176.385 176.094 0.019 0.000 1.022 32 V CA -0.604 61.728 62.300 0.053 0.000 0.850 32 V CB 1.406 33.288 31.823 0.098 0.000 0.992 32 V HN 0.936 nan 8.190 nan 0.000 0.426 33 N N 4.883 123.586 118.700 0.004 0.000 2.727 33 N HA -0.233 4.519 4.740 0.021 0.000 0.249 33 N C 0.611 176.117 175.510 -0.007 0.000 1.048 33 N CA 1.094 54.141 53.050 -0.005 0.000 0.714 33 N CB -0.951 37.534 38.487 -0.004 0.000 0.959 33 N HN 0.878 nan 8.380 nan 0.000 0.544 34 N N -2.267 116.429 118.700 -0.008 0.000 2.753 34 N HA -0.206 4.547 4.740 0.021 0.000 0.251 34 N C -1.231 174.274 175.510 -0.009 0.000 1.097 34 N CA 1.539 54.583 53.050 -0.010 0.000 0.786 34 N CB -0.681 37.798 38.487 -0.013 0.000 1.137 34 N HN 0.647 nan 8.380 nan 0.000 0.566 35 E N 0.198 120.394 120.200 -0.006 0.000 2.238 35 E HA 0.331 4.693 4.350 0.021 0.000 0.267 35 E C -0.161 176.432 176.600 -0.011 0.000 0.887 35 E CA -0.410 55.984 56.400 -0.009 0.000 0.769 35 E CB 1.269 30.964 29.700 -0.008 0.000 1.187 35 E HN -0.066 nan 8.360 nan 0.000 0.416 36 T N 1.740 116.281 114.554 -0.020 0.000 2.867 36 T HA 0.218 4.581 4.350 0.021 0.000 0.297 36 T C 0.837 175.514 174.700 -0.038 0.000 0.989 36 T CA 0.376 62.456 62.100 -0.034 0.000 1.159 36 T CB 0.618 69.460 68.868 -0.044 0.000 0.928 36 T HN 0.552 nan 8.240 nan 0.000 0.538 37 A N 2.596 125.389 122.820 -0.044 0.000 2.192 37 A HA 0.742 5.074 4.320 0.021 0.000 0.208 37 A C 0.898 178.426 177.584 -0.094 0.000 1.220 37 A CA 0.346 52.355 52.037 -0.047 0.000 0.900 37 A CB 0.488 19.484 19.000 -0.007 0.000 0.937 37 A HN 0.980 nan 8.150 nan 0.000 0.487 38 A N -1.467 121.255 122.820 -0.164 0.000 2.589 38 A HA 0.651 4.984 4.320 0.021 0.000 0.296 38 A C -0.679 176.633 177.584 -0.454 0.000 1.062 38 A CA 0.201 52.049 52.037 -0.314 0.000 0.686 38 A CB 0.885 19.633 19.000 -0.419 0.000 1.282 38 A HN 0.488 nan 8.150 nan 0.000 0.404 39 T N 1.074 115.331 114.554 -0.496 0.000 2.971 39 T HA 0.691 5.054 4.350 0.021 0.000 0.304 39 T C -1.932 172.575 174.700 -0.322 0.000 1.038 39 T CA -0.232 61.614 62.100 -0.424 0.000 1.007 39 T CB 0.200 68.968 68.868 -0.167 0.000 1.055 39 T HN 0.587 nan 8.240 nan 0.000 0.451 40 F N 2.358 122.311 119.950 0.006 0.000 2.507 40 F HA 0.730 5.261 4.527 0.006 0.000 0.325 40 F C 0.450 176.252 175.800 0.003 0.000 1.116 40 F CA -0.963 57.035 58.000 -0.003 0.000 0.930 40 F CB 2.311 41.304 39.000 -0.012 0.000 1.146 40 F HN 0.402 nan 8.300 nan 0.000 0.447 41 S N 0.909 116.720 115.700 0.185 0.000 2.526 41 S HA 0.949 5.432 4.470 0.021 0.000 0.293 41 S C -0.167 174.481 174.600 0.080 0.000 1.092 41 S CA -0.786 57.479 58.200 0.108 0.000 0.980 41 S CB 2.130 65.371 63.200 0.068 0.000 1.048 41 S HN 1.103 nan 8.310 nan 0.000 0.483 42 G N 1.137 109.975 108.800 0.062 0.000 2.441 42 G HA2 0.538 4.511 3.960 0.021 0.000 0.294 42 G HA3 0.538 4.511 3.960 0.021 0.000 0.294 42 G C -2.463 172.460 174.900 0.039 0.000 1.393 42 G CA -0.436 44.689 45.100 0.041 0.000 0.796 42 G HN 0.506 nan 8.290 nan 0.000 0.494 43 Q N -0.146 119.672 119.800 0.031 0.000 2.289 43 Q HA 0.695 5.048 4.340 0.021 0.000 0.270 43 Q C -1.587 174.431 176.000 0.029 0.000 1.038 43 Q CA -0.635 55.186 55.803 0.030 0.000 0.812 43 Q CB 2.048 30.800 28.738 0.024 0.000 1.300 43 Q HN 1.052 nan 8.270 nan 0.000 0.427 44 S N 1.126 116.847 115.700 0.035 0.000 2.542 44 S HA 0.430 4.913 4.470 0.021 0.000 0.276 44 S C -0.212 174.410 174.600 0.036 0.000 1.148 44 S CA 0.118 58.339 58.200 0.036 0.000 0.886 44 S CB 1.181 64.409 63.200 0.046 0.000 1.109 44 S HN 0.654 nan 8.310 nan 0.000 0.458 45 T N 0.637 115.208 114.554 0.028 0.000 3.145 45 T HA 0.353 4.716 4.350 0.021 0.000 0.255 45 T C 0.167 174.881 174.700 0.025 0.000 1.039 45 T CA -0.292 61.822 62.100 0.025 0.000 0.928 45 T CB -0.366 68.512 68.868 0.016 0.000 1.029 45 T HN 0.457 nan 8.240 nan 0.000 0.554 46 N N 2.035 120.754 118.700 0.032 0.000 2.433 46 N HA 0.197 4.950 4.740 0.021 0.000 0.270 46 N C -0.013 175.525 175.510 0.047 0.000 1.354 46 N CA -0.197 52.871 53.050 0.030 0.000 0.889 46 N CB 0.463 38.965 38.487 0.025 0.000 1.285 46 N HN 0.307 nan 8.380 nan 0.000 0.503 47 N N 0.456 119.196 118.700 0.066 0.000 2.741 47 N HA -0.197 4.556 4.740 0.021 0.000 0.250 47 N C -0.374 175.262 175.510 0.209 0.000 1.115 47 N CA 0.693 53.812 53.050 0.115 0.000 0.724 47 N CB -0.993 37.507 38.487 0.022 0.000 1.090 47 N HN 0.462 nan 8.380 nan 0.000 0.558 48 A N -0.563 122.340 122.820 0.138 0.000 2.483 48 A HA 0.401 4.734 4.320 0.021 0.000 0.238 48 A C 0.630 178.273 177.584 0.098 0.000 1.070 48 A CA -0.032 52.071 52.037 0.109 0.000 0.770 48 A CB 0.604 19.633 19.000 0.049 0.000 1.008 48 A HN 0.259 nan 8.150 nan 0.000 0.497 49 V N 4.056 123.973 119.914 0.004 0.000 2.421 49 V HA 0.016 4.149 4.120 0.021 0.000 0.271 49 V C 1.352 177.324 176.094 -0.204 0.000 1.031 49 V CA 0.925 63.091 62.300 -0.224 0.000 1.032 49 V CB -0.004 31.653 31.823 -0.277 0.000 1.009 49 V HN 0.779 nan 8.190 nan 0.000 0.477 50 I N 2.287 122.724 120.570 -0.223 0.000 3.728 50 I HA 0.581 4.764 4.170 0.021 0.000 0.307 50 I C 0.838 176.754 176.117 -0.335 0.000 1.276 50 I CA 0.438 61.639 61.300 -0.165 0.000 1.285 50 I CB 0.187 38.164 38.000 -0.038 0.000 1.038 50 I HN 0.595 nan 8.210 nan 0.000 0.445 51 G N -0.067 108.313 108.800 -0.701 0.000 2.556 51 G HA2 0.472 4.445 3.960 0.021 0.000 0.294 51 G HA3 0.472 4.445 3.960 0.021 0.000 0.294 51 G C -1.463 172.679 174.900 -1.263 0.000 1.516 51 G CA -0.254 44.045 45.100 -1.335 0.000 0.824 51 G HN -0.011 nan 8.290 nan 0.000 0.535 52 T N -0.583 113.472 114.554 -0.831 0.000 3.032 52 T HA 0.658 5.021 4.350 0.021 0.000 0.312 52 T C -1.499 173.104 174.700 -0.162 0.000 1.078 52 T CA -0.379 61.469 62.100 -0.419 0.000 1.028 52 T CB 1.958 70.657 68.868 -0.283 0.000 1.091 52 T HN 0.934 nan 8.240 nan 0.000 0.457 53 Q N 3.024 122.829 119.800 0.009 0.000 2.320 53 Q HA 0.612 4.965 4.340 0.021 0.000 0.272 53 Q C -1.904 174.076 176.000 -0.033 0.000 1.023 53 Q CA -0.590 55.250 55.803 0.062 0.000 0.855 53 Q CB 2.060 30.946 28.738 0.247 0.000 1.367 53 Q HN 0.562 nan 8.270 nan 0.000 0.406 54 V N 5.062 124.924 119.914 -0.086 0.000 2.465 54 V HA 0.541 4.673 4.120 0.021 0.000 0.279 54 V C -0.084 175.840 176.094 -0.283 0.000 1.045 54 V CA -0.262 61.931 62.300 -0.180 0.000 0.938 54 V CB 0.789 32.545 31.823 -0.112 0.000 0.986 54 V HN 0.745 nan 8.190 nan 0.000 0.467 55 L N 3.855 124.728 121.223 -0.583 0.000 2.283 55 L HA 0.579 4.932 4.340 0.021 0.000 0.259 55 L C -0.140 176.401 176.870 -0.548 0.000 1.027 55 L CA -0.630 53.834 54.840 -0.627 0.000 0.828 55 L CB 2.234 43.776 42.059 -0.860 0.000 1.380 55 L HN 0.632 nan 8.230 nan 0.000 0.425 56 N N -1.017 117.548 118.700 -0.225 0.000 2.443 56 N HA 0.140 4.893 4.740 0.021 0.000 0.295 56 N C 0.648 176.268 175.510 0.182 0.000 1.076 56 N CA -0.223 52.813 53.050 -0.023 0.000 0.919 56 N CB 1.620 40.097 38.487 -0.018 0.000 1.176 56 N HN 0.692 nan 8.380 nan 0.000 0.487 57 S N 2.218 118.061 115.700 0.238 0.000 2.522 57 S HA 0.177 4.660 4.470 0.021 0.000 0.227 57 S C 1.190 175.816 174.600 0.043 0.000 0.986 57 S CA 0.365 58.662 58.200 0.161 0.000 0.929 57 S CB -0.556 62.607 63.200 -0.062 0.000 0.769 57 S HN 1.014 nan 8.310 nan 0.000 0.529 58 G N 1.548 110.368 108.800 0.033 0.000 2.645 58 G HA2 -0.335 3.638 3.960 0.021 0.000 0.246 58 G HA3 -0.335 3.638 3.960 0.021 0.000 0.246 58 G C 0.842 175.736 174.900 -0.009 0.000 1.322 58 G CA 0.797 45.902 45.100 0.009 0.000 0.898 58 G HN 1.259 nan 8.290 nan 0.000 0.573 59 S N -0.883 114.811 115.700 -0.009 0.000 2.356 59 S HA -0.101 4.382 4.470 0.021 0.000 0.223 59 S C 2.586 177.174 174.600 -0.019 0.000 1.032 59 S CA 2.678 60.871 58.200 -0.013 0.000 1.005 59 S CB -0.631 62.563 63.200 -0.009 0.000 0.867 59 S HN 2.301 nan 8.310 nan 0.000 0.449 60 S N 0.360 116.046 115.700 -0.022 0.000 2.501 60 S HA 0.397 4.880 4.470 0.021 0.000 0.220 60 S C 1.778 176.352 174.600 -0.045 0.000 0.997 60 S CA 0.718 58.901 58.200 -0.028 0.000 0.919 60 S CB -0.740 62.445 63.200 -0.024 0.000 0.778 60 S HN 1.630 nan 8.310 nan 0.000 0.523 61 G N 1.472 110.237 108.800 -0.058 0.000 2.168 61 G HA2 -0.326 3.647 3.960 0.021 0.000 0.263 61 G HA3 -0.326 3.647 3.960 0.021 0.000 0.263 61 G C -0.033 174.791 174.900 -0.127 0.000 0.977 61 G CA 0.524 45.559 45.100 -0.108 0.000 0.659 61 G HN 0.751 nan 8.290 nan 0.000 0.533 62 K N 0.603 120.956 120.400 -0.079 0.000 2.316 62 K HA 0.508 4.841 4.320 0.021 0.000 0.289 62 K C -0.219 176.340 176.600 -0.070 0.000 1.070 62 K CA -0.412 55.834 56.287 -0.069 0.000 0.928 62 K CB 0.700 33.173 32.500 -0.045 0.000 1.039 62 K HN 0.038 nan 8.250 nan 0.000 0.480 63 V N 4.813 124.677 119.914 -0.082 0.000 2.495 63 V HA 0.280 4.413 4.120 0.021 0.000 0.298 63 V C -0.580 175.522 176.094 0.012 0.000 1.031 63 V CA -0.783 61.484 62.300 -0.055 0.000 0.871 63 V CB 1.513 33.195 31.823 -0.235 0.000 0.988 63 V HN 0.815 nan 8.190 nan 0.000 0.432 64 Q N 3.142 122.956 119.800 0.023 0.000 2.356 64 Q HA 0.716 5.069 4.340 0.021 0.000 0.270 64 Q C -1.894 174.138 176.000 0.054 0.000 1.058 64 Q CA -0.498 55.305 55.803 -0.001 0.000 0.802 64 Q CB 2.449 31.167 28.738 -0.033 0.000 1.303 64 Q HN 0.569 nan 8.270 nan 0.000 0.444 65 V N 3.974 123.933 119.914 0.075 0.000 2.435 65 V HA 0.405 4.538 4.120 0.021 0.000 0.290 65 V C -0.599 175.532 176.094 0.062 0.000 1.030 65 V CA -0.497 61.869 62.300 0.109 0.000 0.881 65 V CB 1.611 33.558 31.823 0.208 0.000 0.983 65 V HN 0.824 nan 8.190 nan 0.000 0.445 66 Q N 2.995 122.824 119.800 0.048 0.000 2.377 66 Q HA 0.803 5.155 4.340 0.021 0.000 0.271 66 Q C -1.532 174.498 176.000 0.049 0.000 1.077 66 Q CA -0.784 55.041 55.803 0.037 0.000 0.820 66 Q CB 3.079 31.826 28.738 0.015 0.000 1.347 66 Q HN 0.535 nan 8.270 nan 0.000 0.444 67 V N 1.263 121.208 119.914 0.052 0.000 2.709 67 V HA 0.675 4.807 4.120 0.021 0.000 0.308 67 V C -0.644 175.472 176.094 0.038 0.000 1.062 67 V CA -0.587 61.746 62.300 0.056 0.000 0.901 67 V CB 1.880 33.749 31.823 0.076 0.000 1.003 67 V HN 0.942 nan 8.190 nan 0.000 0.425 68 S N 2.986 118.705 115.700 0.032 0.000 2.627 68 S HA 0.921 5.404 4.470 0.021 0.000 0.283 68 S C -1.270 173.342 174.600 0.021 0.000 1.127 68 S CA -0.810 57.403 58.200 0.021 0.000 0.863 68 S CB 2.263 65.472 63.200 0.015 0.000 1.121 68 S HN 0.521 nan 8.310 nan 0.000 0.479 69 V N 2.308 122.230 119.914 0.013 0.000 2.623 69 V HA 0.481 4.613 4.120 0.021 0.000 0.304 69 V C -0.712 175.387 176.094 0.008 0.000 1.054 69 V CA -0.888 61.419 62.300 0.012 0.000 0.882 69 V CB 1.221 33.048 31.823 0.006 0.000 1.002 69 V HN 1.035 nan 8.190 nan 0.000 0.424 70 N N 3.527 122.233 118.700 0.009 0.000 2.725 70 N HA -0.220 4.533 4.740 0.021 0.000 0.249 70 N C 1.210 176.723 175.510 0.006 0.000 1.103 70 N CA 1.875 54.929 53.050 0.007 0.000 0.707 70 N CB -1.219 37.271 38.487 0.004 0.000 1.043 70 N HN 1.673 nan 8.380 nan 0.000 0.553 71 G N -1.214 107.591 108.800 0.007 0.000 2.205 71 G HA2 -0.387 3.586 3.960 0.021 0.000 0.261 71 G HA3 -0.387 3.586 3.960 0.021 0.000 0.261 71 G C 0.044 174.947 174.900 0.005 0.000 0.980 71 G CA 0.593 45.696 45.100 0.005 0.000 0.632 71 G HN 0.586 nan 8.290 nan 0.000 0.533 72 R N 1.085 121.588 120.500 0.005 0.000 2.229 72 R HA 0.452 4.804 4.340 0.021 0.000 0.328 72 R C -2.671 173.632 176.300 0.006 0.000 1.009 72 R CA -1.870 54.232 56.100 0.004 0.000 0.864 72 R CB 1.052 31.352 30.300 0.001 0.000 1.085 72 R HN 0.103 nan 8.270 nan 0.000 0.453 73 P HA -0.001 nan 4.420 nan 0.000 0.268 73 P C -0.615 176.692 177.300 0.012 0.000 1.204 73 P CA 0.275 63.382 63.100 0.012 0.000 0.768 73 P CB 0.789 32.496 31.700 0.012 0.000 0.842 74 S N 1.463 117.173 115.700 0.016 0.000 2.610 74 S HA 0.173 4.656 4.470 0.021 0.000 0.273 74 S C -0.042 174.581 174.600 0.038 0.000 1.274 74 S CA -0.369 57.837 58.200 0.010 0.000 1.023 74 S CB 0.335 63.540 63.200 0.008 0.000 0.962 74 S HN 0.463 nan 8.310 nan 0.000 0.523 75 D N 1.234 121.660 120.400 0.042 0.000 2.350 75 D HA 0.336 4.988 4.640 0.021 0.000 0.249 75 D C -0.741 175.704 176.300 0.241 0.000 1.119 75 D CA 0.040 54.120 54.000 0.133 0.000 0.886 75 D CB 0.379 41.286 40.800 0.178 0.000 1.195 75 D HN 0.278 nan 8.370 nan 0.000 0.437 76 L N 2.915 124.268 121.223 0.217 0.000 2.330 76 L HA 0.665 5.018 4.340 0.021 0.000 0.271 76 L C -0.521 176.437 176.870 0.147 0.000 1.013 76 L CA -1.271 53.694 54.840 0.208 0.000 0.816 76 L CB 1.910 44.036 42.059 0.112 0.000 1.287 76 L HN 0.174 nan 8.230 nan 0.000 0.435 77 V N 1.361 121.341 119.914 0.111 0.000 2.789 77 V HA 0.824 4.957 4.120 0.021 0.000 0.311 77 V C -0.674 175.461 176.094 0.068 0.000 1.073 77 V CA -0.008 62.283 62.300 -0.015 0.000 0.921 77 V CB 2.324 34.011 31.823 -0.226 0.000 1.009 77 V HN 0.984 nan 8.190 nan 0.000 0.426 78 S N 4.322 120.065 115.700 0.070 0.000 2.596 78 S HA 1.019 5.502 4.470 0.021 0.000 0.270 78 S C -0.731 173.975 174.600 0.176 0.000 1.155 78 S CA -0.156 58.152 58.200 0.180 0.000 0.827 78 S CB 1.838 65.174 63.200 0.228 0.000 1.130 78 S HN 2.213 nan 8.310 nan 0.000 0.467 79 A N 0.432 123.414 122.820 0.270 0.000 2.586 79 A HA 0.799 5.132 4.320 0.021 0.000 0.290 79 A C -1.750 175.987 177.584 0.255 0.000 1.086 79 A CA -0.700 51.475 52.037 0.230 0.000 0.665 79 A CB 1.460 20.524 19.000 0.107 0.000 1.279 79 A HN 0.982 nan 8.150 nan 0.000 0.423 80 Q N 0.289 120.206 119.800 0.196 0.000 2.353 80 Q HA 0.686 5.039 4.340 0.021 0.000 0.268 80 Q C -2.041 173.996 176.000 0.062 0.000 1.045 80 Q CA -0.644 55.225 55.803 0.111 0.000 0.811 80 Q CB 2.195 31.036 28.738 0.172 0.000 1.305 80 Q HN 1.142 nan 8.270 nan 0.000 0.447 81 V N 5.757 125.693 119.914 0.037 0.000 2.709 81 V HA 0.580 4.713 4.120 0.021 0.000 0.308 81 V C -1.328 174.791 176.094 0.041 0.000 1.062 81 V CA -0.612 61.706 62.300 0.029 0.000 0.901 81 V CB 1.922 33.744 31.823 -0.003 0.000 1.003 81 V HN 0.812 nan 8.190 nan 0.000 0.425 82 I N 7.174 127.747 120.570 0.005 0.000 2.389 82 I HA 0.464 4.647 4.170 0.021 0.000 0.288 82 I C -0.654 175.465 176.117 0.003 0.000 0.999 82 I CA -0.540 60.741 61.300 -0.032 0.000 1.129 82 I CB 1.712 39.676 38.000 -0.059 0.000 1.288 82 I HN 0.352 nan 8.210 nan 0.000 0.444 83 L N 4.857 126.094 121.223 0.024 0.000 2.325 83 L HA 0.351 4.703 4.340 0.021 0.000 0.278 83 L C 1.088 177.957 176.870 -0.002 0.000 1.023 83 L CA -0.537 54.320 54.840 0.028 0.000 0.811 83 L CB 1.583 43.692 42.059 0.084 0.000 1.249 83 L HN 0.724 nan 8.230 nan 0.000 0.431 84 T N 2.131 116.684 114.554 -0.002 0.000 3.897 84 T HA -0.267 4.095 4.350 0.021 0.000 0.353 84 T C 0.968 175.660 174.700 -0.014 0.000 0.758 84 T CA 1.246 63.342 62.100 -0.007 0.000 1.883 84 T CB -1.203 67.662 68.868 -0.004 0.000 1.849 84 T HN 0.908 nan 8.240 nan 0.000 0.791 85 N N -0.483 118.207 118.700 -0.017 0.000 2.708 85 N HA -0.179 4.574 4.740 0.021 0.000 0.251 85 N C 0.458 175.951 175.510 -0.029 0.000 1.123 85 N CA 2.112 55.152 53.050 -0.017 0.000 0.739 85 N CB -0.426 38.057 38.487 -0.005 0.000 1.113 85 N HN 0.793 nan 8.380 nan 0.000 0.561 86 E N -1.851 118.316 120.200 -0.056 0.000 2.701 86 E HA 0.186 4.549 4.350 0.021 0.000 0.201 86 E C -0.333 176.167 176.600 -0.166 0.000 0.961 86 E CA -0.178 56.177 56.400 -0.075 0.000 1.659 86 E CB -0.025 29.647 29.700 -0.047 0.000 1.970 86 E HN 0.241 nan 8.360 nan 0.000 1.021 87 L N 2.895 124.007 121.223 -0.185 0.000 2.265 87 L HA 0.413 4.766 4.340 0.021 0.000 0.289 87 L C -1.101 175.487 176.870 -0.470 0.000 1.033 87 L CA -0.263 54.391 54.840 -0.310 0.000 0.814 87 L CB 0.673 42.632 42.059 -0.166 0.000 1.203 87 L HN -0.164 nan 8.230 nan 0.000 0.423 88 N N 4.767 122.941 118.700 -0.877 0.000 2.399 88 N HA 0.627 5.380 4.740 0.021 0.000 0.295 88 N C -1.590 173.244 175.510 -1.126 0.000 1.048 88 N CA -0.048 52.341 53.050 -1.103 0.000 0.886 88 N CB 1.216 38.383 38.487 -2.199 0.000 1.185 88 N HN 0.338 nan 8.380 nan 0.000 0.487 89 F N 0.696 120.339 119.950 -0.511 0.000 2.518 89 F HA 0.681 5.220 4.527 0.019 0.000 0.323 89 F C -0.043 175.590 175.800 -0.280 0.000 1.129 89 F CA -1.075 56.747 58.000 -0.296 0.000 0.920 89 F CB 1.730 40.631 39.000 -0.166 0.000 1.160 89 F HN 0.375 nan 8.300 nan 0.000 0.440 90 A N 5.058 127.811 122.820 -0.113 0.000 2.303 90 A HA 0.888 5.221 4.320 0.021 0.000 0.320 90 A C -1.214 176.217 177.584 -0.256 0.000 1.192 90 A CA -0.561 51.188 52.037 -0.479 0.000 0.821 90 A CB 0.696 18.949 19.000 -1.246 0.000 1.188 90 A HN 0.801 nan 8.150 nan 0.000 0.492 91 L N 2.843 124.035 121.223 -0.052 0.000 2.362 91 L HA 0.711 5.063 4.340 0.021 0.000 0.275 91 L C -0.927 176.092 176.870 0.248 0.000 0.998 91 L CA -0.915 53.996 54.840 0.119 0.000 0.820 91 L CB 2.117 44.230 42.059 0.091 0.000 1.270 91 L HN 0.414 nan 8.230 nan 0.000 0.415 92 V N 1.278 121.340 119.914 0.247 0.000 2.709 92 V HA 0.791 4.924 4.120 0.021 0.000 0.308 92 V C 0.179 176.401 176.094 0.213 0.000 1.062 92 V CA -0.485 61.972 62.300 0.261 0.000 0.901 92 V CB 1.965 33.966 31.823 0.297 0.000 1.003 92 V HN 0.870 nan 8.190 nan 0.000 0.425 93 G N 2.033 110.956 108.800 0.204 0.000 2.511 93 G HA2 0.818 4.791 3.960 0.021 0.000 0.318 93 G HA3 0.818 4.791 3.960 0.021 0.000 0.318 93 G C -0.694 174.382 174.900 0.294 0.000 1.210 93 G CA -0.365 44.874 45.100 0.232 0.000 0.969 93 G HN 1.028 nan 8.290 nan 0.000 0.484 94 S N -0.710 115.139 115.700 0.249 0.000 2.541 94 S HA 0.685 5.168 4.470 0.021 0.000 0.271 94 S C -1.426 173.120 174.600 -0.091 0.000 1.133 94 S CA -0.879 57.413 58.200 0.154 0.000 0.876 94 S CB 2.569 65.831 63.200 0.105 0.000 1.105 94 S HN 0.664 nan 8.310 nan 0.000 0.470 95 E N 0.752 120.755 120.200 -0.328 0.000 2.218 95 E HA 0.462 4.825 4.350 0.021 0.000 0.263 95 E C -0.693 175.760 176.600 -0.246 0.000 0.879 95 E CA -0.561 55.526 56.400 -0.522 0.000 0.762 95 E CB 1.448 30.412 29.700 -1.228 0.000 1.166 95 E HN 0.711 nan 8.360 nan 0.000 0.415 96 D N 2.392 122.698 120.400 -0.156 0.000 2.369 96 D HA 0.251 4.904 4.640 0.021 0.000 0.211 96 D C 0.701 176.957 176.300 -0.073 0.000 1.077 96 D CA 0.196 54.146 54.000 -0.082 0.000 0.842 96 D CB 0.583 41.357 40.800 -0.043 0.000 0.947 96 D HN 0.398 nan 8.370 nan 0.000 0.509 97 G N -0.494 108.246 108.800 -0.099 0.000 3.039 97 G HA2 0.385 4.357 3.960 0.021 0.000 0.202 97 G HA3 0.385 4.357 3.960 0.021 0.000 0.202 97 G C 0.375 175.233 174.900 -0.069 0.000 1.151 97 G CA 0.077 45.136 45.100 -0.067 0.000 0.836 97 G HN 0.125 nan 8.290 nan 0.000 0.598 98 T N -2.084 112.442 114.554 -0.047 0.000 2.975 98 T HA 0.136 4.499 4.350 0.021 0.000 0.257 98 T C 1.142 175.830 174.700 -0.019 0.000 1.003 98 T CA 1.210 63.294 62.100 -0.028 0.000 0.932 98 T CB 0.420 69.280 68.868 -0.014 0.000 1.087 98 T HN 0.411 nan 8.240 nan 0.000 0.512 99 D N 1.597 121.980 120.400 -0.028 0.000 2.347 99 D HA -0.013 4.640 4.640 0.021 0.000 0.213 99 D C 0.381 176.685 176.300 0.007 0.000 0.985 99 D CA -0.002 53.993 54.000 -0.009 0.000 0.879 99 D CB -0.734 40.061 40.800 -0.008 0.000 0.919 99 D HN 0.229 nan 8.370 nan 0.000 0.526 100 N N 1.423 120.115 118.700 -0.015 0.000 2.725 100 N HA -0.172 4.581 4.740 0.021 0.000 0.249 100 N C 0.116 175.717 175.510 0.152 0.000 1.103 100 N CA 1.222 54.313 53.050 0.067 0.000 0.707 100 N CB -1.521 37.064 38.487 0.162 0.000 1.043 100 N HN 0.611 nan 8.380 nan 0.000 0.553 101 D N -1.243 119.193 120.400 0.060 0.000 2.269 101 D HA -0.145 4.508 4.640 0.021 0.000 0.208 101 D C 0.707 177.119 176.300 0.187 0.000 0.963 101 D CA 0.412 54.470 54.000 0.097 0.000 0.864 101 D CB -0.496 40.329 40.800 0.041 0.000 0.936 101 D HN 0.545 nan 8.370 nan 0.000 0.505 102 Y N 0.429 120.743 120.300 0.022 0.000 3.617 102 Y HA -0.294 4.269 4.550 0.023 0.000 0.215 102 Y C 0.657 176.579 175.900 0.038 0.000 1.178 102 Y CA 0.792 58.911 58.100 0.032 0.000 1.517 102 Y CB -2.313 36.166 38.460 0.032 0.000 1.457 102 Y HN 0.346 nan 8.280 nan 0.000 0.615 103 N N -2.143 116.609 118.700 0.088 0.000 2.184 103 N HA 0.030 4.783 4.740 0.021 0.000 0.206 103 N C 0.757 176.305 175.510 0.064 0.000 1.151 103 N CA 0.601 53.699 53.050 0.078 0.000 0.878 103 N CB 0.123 38.640 38.487 0.050 0.000 1.014 103 N HN 0.240 nan 8.380 nan 0.000 0.512 104 D N 1.236 121.654 120.400 0.031 0.000 2.104 104 D HA -0.059 4.594 4.640 0.021 0.000 0.194 104 D C 0.258 176.597 176.300 0.065 0.000 0.994 104 D CA 1.404 55.420 54.000 0.026 0.000 0.830 104 D CB 0.039 40.830 40.800 -0.015 0.000 0.959 104 D HN 0.485 nan 8.370 nan 0.000 0.452 105 A N 0.377 123.250 122.820 0.088 0.000 2.356 105 A HA 0.548 4.880 4.320 0.021 0.000 0.310 105 A C -0.744 176.943 177.584 0.172 0.000 1.075 105 A CA -0.551 51.567 52.037 0.134 0.000 0.746 105 A CB 2.046 21.122 19.000 0.128 0.000 1.221 105 A HN -0.072 nan 8.150 nan 0.000 0.443 106 V N 2.718 122.771 119.914 0.232 0.000 2.495 106 V HA 0.565 4.698 4.120 0.021 0.000 0.298 106 V C -0.491 175.812 176.094 0.349 0.000 1.031 106 V CA -0.463 61.997 62.300 0.266 0.000 0.871 106 V CB 1.631 33.589 31.823 0.225 0.000 0.988 106 V HN 0.677 nan 8.190 nan 0.000 0.432 107 V N 5.250 125.341 119.914 0.295 0.000 2.531 107 V HA 0.540 4.673 4.120 0.021 0.000 0.301 107 V C -0.477 175.783 176.094 0.275 0.000 1.034 107 V CA -0.629 61.841 62.300 0.283 0.000 0.865 107 V CB 2.099 34.078 31.823 0.260 0.000 0.995 107 V HN 0.579 nan 8.190 nan 0.000 0.424 108 V N 6.260 126.345 119.914 0.285 0.000 2.409 108 V HA 0.534 4.667 4.120 0.021 0.000 0.291 108 V C -0.303 175.929 176.094 0.229 0.000 1.020 108 V CA -0.365 62.094 62.300 0.265 0.000 0.848 108 V CB 1.772 33.802 31.823 0.345 0.000 0.990 108 V HN 0.702 nan 8.190 nan 0.000 0.430 109 I N 6.388 127.066 120.570 0.180 0.000 2.404 109 I HA 0.504 4.687 4.170 0.021 0.000 0.293 109 I C -0.350 175.887 176.117 0.199 0.000 0.992 109 I CA -0.300 61.132 61.300 0.219 0.000 1.149 109 I CB 1.653 39.724 38.000 0.118 0.000 1.315 109 I HN 0.769 nan 8.210 nan 0.000 0.446 110 N N 6.612 125.454 118.700 0.238 0.000 2.225 110 N HA 0.541 5.294 4.740 0.021 0.000 0.298 110 N C -1.696 173.961 175.510 0.244 0.000 1.076 110 N CA -0.690 52.375 53.050 0.025 0.000 0.792 110 N CB 2.399 40.794 38.487 -0.154 0.000 1.498 110 N HN 0.739 nan 8.380 nan 0.000 0.474 111 W N -0.187 121.008 121.300 -0.175 0.000 3.066 111 W HA 0.642 5.314 4.660 0.020 0.000 0.330 111 W C -3.137 173.298 176.519 -0.141 0.000 1.253 111 W CA -1.555 55.737 57.345 -0.088 0.000 1.187 111 W CB 0.375 29.833 29.460 -0.003 0.000 1.434 111 W HN 0.290 nan 8.180 nan 0.000 0.572 112 P HA 0.272 nan 4.420 nan 0.000 0.274 112 P C -0.488 176.872 177.300 0.100 0.000 1.246 112 P CA -0.005 63.216 63.100 0.203 0.000 0.795 112 P CB 1.618 33.398 31.700 0.133 0.000 1.006 113 L N -0.189 121.101 121.223 0.110 0.000 2.397 113 L HA 0.701 5.054 4.340 0.021 0.000 0.266 113 L C 1.181 178.074 176.870 0.038 0.000 1.040 113 L CA -0.383 54.492 54.840 0.059 0.000 0.800 113 L CB 0.304 42.398 42.059 0.057 0.000 1.324 113 L HN 0.744 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.973 3.960 0.021 0.000 0.244 114 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 114 G CA 0.000 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925