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 2jdu_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSNTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 3.243 117.775 114.554 -0.037 0.000 2.934 2 T HA 0.397 4.749 4.350 0.004 0.000 0.306 2 T C -0.097 174.557 174.700 -0.077 0.000 1.042 2 T CA 0.471 62.538 62.100 -0.056 0.000 1.145 2 T CB 0.085 68.913 68.868 -0.067 0.000 0.982 2 T HN 0.527 nan 8.240 nan 0.000 0.544 3 Q N 0.716 120.465 119.800 -0.086 0.000 2.423 3 Q HA 0.537 4.879 4.340 0.004 0.000 0.278 3 Q C 0.915 176.810 176.000 -0.175 0.000 1.097 3 Q CA -0.453 55.286 55.803 -0.107 0.000 0.809 3 Q CB 2.064 30.783 28.738 -0.030 0.000 1.391 3 Q HN 0.970 nan 8.270 nan 0.000 0.428 4 G N 0.065 108.686 108.800 -0.297 0.000 2.143 4 G HA2 -0.225 3.737 3.960 0.004 0.000 0.249 4 G HA3 -0.225 3.737 3.960 0.004 0.000 0.249 4 G C -0.233 174.286 174.900 -0.636 0.000 0.981 4 G CA 0.282 45.177 45.100 -0.342 0.000 0.665 4 G HN 0.329 nan 8.290 nan 0.000 0.528 5 V N 0.559 119.969 119.914 -0.841 0.000 2.448 5 V HA 0.824 4.946 4.120 0.004 0.000 0.295 5 V C -0.432 175.152 176.094 -0.851 0.000 1.025 5 V CA -0.711 61.211 62.300 -0.630 0.000 0.859 5 V CB 1.336 32.979 31.823 -0.300 0.000 0.988 5 V HN 0.247 nan 8.190 nan 0.000 0.431 6 F N 1.032 120.962 119.950 -0.034 0.000 2.556 6 F HA 0.527 5.055 4.527 0.002 0.000 0.314 6 F C 0.421 176.163 175.800 -0.097 0.000 1.106 6 F CA -0.732 57.248 58.000 -0.035 0.000 0.911 6 F CB 2.125 41.114 39.000 -0.019 0.000 1.190 6 F HN 0.258 nan 8.300 nan 0.000 0.448 7 T N 4.615 119.233 114.554 0.107 0.000 2.738 7 T HA 0.534 4.886 4.350 0.004 0.000 0.298 7 T C -0.194 174.465 174.700 -0.068 0.000 0.962 7 T CA -0.310 61.787 62.100 -0.005 0.000 0.972 7 T CB 0.203 69.078 68.868 0.013 0.000 0.928 7 T HN 0.172 nan 8.240 nan 0.000 0.474 8 L N 5.730 126.786 121.223 -0.279 0.000 2.416 8 L HA 0.508 4.850 4.340 0.004 0.000 0.262 8 L C -1.792 174.895 176.870 -0.306 0.000 1.093 8 L CA -2.228 52.279 54.840 -0.555 0.000 0.801 8 L CB 0.116 41.577 42.059 -0.997 0.000 1.191 8 L HN 0.367 nan 8.230 nan 0.000 0.459 9 P HA 0.122 nan 4.420 nan 0.000 0.269 9 P C -1.031 176.183 177.300 -0.144 0.000 1.209 9 P CA -0.428 62.599 63.100 -0.121 0.000 0.776 9 P CB 0.461 32.136 31.700 -0.042 0.000 0.876 10 A N 2.807 125.582 122.820 -0.076 0.000 2.425 10 A HA 0.127 4.449 4.320 0.004 0.000 0.242 10 A C 0.978 178.538 177.584 -0.040 0.000 1.077 10 A CA 0.203 52.205 52.037 -0.058 0.000 0.781 10 A CB -0.968 18.012 19.000 -0.033 0.000 1.020 10 A HN 0.710 nan 8.150 nan 0.000 0.494 11 N N -0.633 118.052 118.700 -0.025 0.000 2.725 11 N HA -0.148 4.595 4.740 0.004 0.000 0.251 11 N C -0.523 174.987 175.510 -0.000 0.000 1.031 11 N CA 1.481 54.528 53.050 -0.006 0.000 0.720 11 N CB -1.124 37.361 38.487 -0.004 0.000 0.930 11 N HN 0.748 nan 8.380 nan 0.000 0.543 12 T N 0.948 115.501 114.554 -0.002 0.000 2.841 12 T HA 0.413 4.765 4.350 0.004 0.000 0.283 12 T C 0.209 174.960 174.700 0.086 0.000 1.000 12 T CA -0.704 61.403 62.100 0.012 0.000 0.977 12 T CB 1.302 70.130 68.868 -0.067 0.000 0.979 12 T HN 0.163 nan 8.240 nan 0.000 0.446 13 R N 2.014 122.560 120.500 0.076 0.000 2.491 13 R HA 0.533 4.875 4.340 0.004 0.000 0.283 13 R C -0.511 175.898 176.300 0.182 0.000 1.072 13 R CA -0.182 55.952 56.100 0.056 0.000 1.048 13 R CB 0.230 30.538 30.300 0.013 0.000 0.983 13 R HN 0.625 nan 8.270 nan 0.000 0.450 14 F N -1.433 118.520 119.950 0.005 0.000 2.613 14 F HA 0.681 5.211 4.527 0.006 0.000 0.314 14 F C -0.078 175.766 175.800 0.073 0.000 1.075 14 F CA -1.547 56.493 58.000 0.068 0.000 0.945 14 F CB 1.039 40.052 39.000 0.023 0.000 1.310 14 F HN 0.463 nan 8.300 nan 0.000 0.467 15 G N 0.892 109.832 108.800 0.233 0.000 2.356 15 G HA2 0.537 4.499 3.960 0.004 0.000 0.298 15 G HA3 0.537 4.499 3.960 0.004 0.000 0.298 15 G C -1.751 173.315 174.900 0.277 0.000 1.145 15 G CA -0.874 44.301 45.100 0.126 0.000 0.850 15 G HN 0.980 nan 8.290 nan 0.000 0.487 16 V N 1.902 121.937 119.914 0.200 0.000 2.588 16 V HA 0.842 4.964 4.120 0.004 0.000 0.304 16 V C -0.541 175.690 176.094 0.227 0.000 1.042 16 V CA -0.325 62.162 62.300 0.311 0.000 0.877 16 V CB 2.214 34.286 31.823 0.416 0.000 0.996 16 V HN 0.838 nan 8.190 nan 0.000 0.425 17 T N 5.781 120.431 114.554 0.159 0.000 2.952 17 T HA 0.804 5.156 4.350 0.004 0.000 0.305 17 T C -0.664 173.949 174.700 -0.146 0.000 1.064 17 T CA -0.065 61.965 62.100 -0.117 0.000 1.008 17 T CB 1.627 70.388 68.868 -0.178 0.000 1.078 17 T HN 1.152 nan 8.240 nan 0.000 0.459 18 A N 2.633 125.239 122.820 -0.357 0.000 2.365 18 A HA 0.929 5.252 4.320 0.004 0.000 0.318 18 A C -1.394 175.922 177.584 -0.446 0.000 1.091 18 A CA -0.662 51.281 52.037 -0.157 0.000 0.763 18 A CB 0.745 19.833 19.000 0.147 0.000 1.248 18 A HN 0.696 nan 8.150 nan 0.000 0.442 19 F N 0.759 120.739 119.950 0.050 0.000 2.532 19 F HA 0.687 5.216 4.527 0.003 0.000 0.321 19 F C 0.563 176.387 175.800 0.040 0.000 1.089 19 F CA -0.429 57.589 58.000 0.029 0.000 0.926 19 F CB 2.452 41.470 39.000 0.030 0.000 1.168 19 F HN 0.713 nan 8.300 nan 0.000 0.459 20 A N 2.218 125.157 122.820 0.198 0.000 2.337 20 A HA 0.717 5.039 4.320 0.004 0.000 0.329 20 A C -0.652 176.996 177.584 0.107 0.000 1.146 20 A CA -0.651 51.462 52.037 0.127 0.000 0.800 20 A CB 0.751 19.798 19.000 0.079 0.000 1.220 20 A HN 0.802 nan 8.150 nan 0.000 0.472 21 N N 1.170 119.917 118.700 0.079 0.000 2.697 21 N HA 0.297 5.039 4.740 0.004 0.000 0.253 21 N C -1.354 174.175 175.510 0.032 0.000 1.604 21 N CA 0.033 53.114 53.050 0.052 0.000 0.772 21 N CB 1.408 39.922 38.487 0.045 0.000 1.267 21 N HN 0.589 nan 8.380 nan 0.000 0.510 22 S N -0.521 115.196 115.700 0.028 0.000 2.543 22 S HA 0.199 4.672 4.470 0.004 0.000 0.274 22 S C 0.831 175.440 174.600 0.015 0.000 1.149 22 S CA -0.397 57.813 58.200 0.015 0.000 0.866 22 S CB 0.980 64.187 63.200 0.012 0.000 1.111 22 S HN 0.262 nan 8.310 nan 0.000 0.457 23 S N 2.541 118.246 115.700 0.008 0.000 2.515 23 S HA 0.080 4.553 4.470 0.004 0.000 0.231 23 S C 0.509 175.114 174.600 0.009 0.000 0.987 23 S CA 0.285 58.490 58.200 0.008 0.000 0.936 23 S CB -0.544 62.659 63.200 0.005 0.000 0.766 23 S HN 0.630 nan 8.310 nan 0.000 0.528 24 N N 1.913 120.618 118.700 0.008 0.000 2.487 24 N HA 0.265 5.008 4.740 0.004 0.000 0.292 24 N C -0.847 174.672 175.510 0.016 0.000 1.108 24 N CA -0.087 52.969 53.050 0.009 0.000 0.956 24 N CB 1.198 39.688 38.487 0.004 0.000 1.176 24 N HN 0.088 nan 8.380 nan 0.000 0.484 25 T N 2.521 117.085 114.554 0.017 0.000 2.853 25 T HA 0.066 4.418 4.350 0.004 0.000 0.298 25 T C 0.370 175.087 174.700 0.029 0.000 0.978 25 T CA -0.184 61.930 62.100 0.024 0.000 1.152 25 T CB 0.341 69.222 68.868 0.022 0.000 0.914 25 T HN 0.155 nan 8.240 nan 0.000 0.539 26 Q N 2.201 122.025 119.800 0.040 0.000 2.222 26 Q HA 0.451 4.793 4.340 0.004 0.000 0.252 26 Q C -0.296 175.739 176.000 0.058 0.000 0.926 26 Q CA -0.341 55.492 55.803 0.049 0.000 0.899 26 Q CB 1.748 30.525 28.738 0.066 0.000 1.250 26 Q HN 0.540 nan 8.270 nan 0.000 0.441 27 T N 1.180 115.766 114.554 0.053 0.000 2.840 27 T HA 0.453 4.805 4.350 0.004 0.000 0.287 27 T C -0.549 174.182 174.700 0.053 0.000 0.991 27 T CA -0.435 61.696 62.100 0.052 0.000 0.964 27 T CB 1.221 70.107 68.868 0.030 0.000 0.954 27 T HN 0.216 nan 8.240 nan 0.000 0.438 28 V N 5.024 124.977 119.914 0.065 0.000 2.417 28 V HA 0.484 4.607 4.120 0.004 0.000 0.291 28 V C -0.244 175.810 176.094 -0.067 0.000 1.024 28 V CA -0.960 61.369 62.300 0.049 0.000 0.861 28 V CB 1.613 33.529 31.823 0.154 0.000 0.985 28 V HN 0.765 nan 8.190 nan 0.000 0.436 29 N N 3.010 121.676 118.700 -0.056 0.000 2.362 29 N HA 0.597 5.339 4.740 0.004 0.000 0.298 29 N C -1.089 174.372 175.510 -0.082 0.000 1.048 29 N CA -0.329 52.659 53.050 -0.104 0.000 0.858 29 N CB 2.586 41.039 38.487 -0.057 0.000 1.218 29 N HN 0.362 nan 8.380 nan 0.000 0.488 30 V N 3.064 122.903 119.914 -0.125 0.000 2.409 30 V HA 0.424 4.546 4.120 0.004 0.000 0.291 30 V C -0.264 175.826 176.094 -0.007 0.000 1.020 30 V CA -0.726 61.555 62.300 -0.032 0.000 0.848 30 V CB 1.329 33.136 31.823 -0.026 0.000 0.990 30 V HN 0.416 nan 8.190 nan 0.000 0.430 31 L N 5.535 126.773 121.223 0.025 0.000 2.309 31 L HA 0.653 4.995 4.340 0.004 0.000 0.282 31 L C -0.216 176.682 176.870 0.046 0.000 1.036 31 L CA -0.251 54.601 54.840 0.019 0.000 0.806 31 L CB 1.924 43.984 42.059 0.002 0.000 1.220 31 L HN 0.384 nan 8.230 nan 0.000 0.429 32 V N 3.006 122.946 119.914 0.045 0.000 2.409 32 V HA 0.355 4.478 4.120 0.004 0.000 0.291 32 V C 0.275 176.381 176.094 0.019 0.000 1.020 32 V CA -0.790 61.542 62.300 0.054 0.000 0.848 32 V CB 1.389 33.271 31.823 0.100 0.000 0.990 32 V HN 0.848 nan 8.190 nan 0.000 0.430 33 N N 4.218 122.919 118.700 0.003 0.000 2.714 33 N HA -0.250 4.492 4.740 0.004 0.000 0.252 33 N C 0.574 176.080 175.510 -0.007 0.000 1.014 33 N CA 1.312 54.358 53.050 -0.007 0.000 0.735 33 N CB -1.185 37.299 38.487 -0.005 0.000 0.924 33 N HN 1.039 nan 8.380 nan 0.000 0.540 34 N N -2.254 116.441 118.700 -0.008 0.000 2.828 34 N HA -0.223 4.519 4.740 0.004 0.000 0.248 34 N C -1.292 174.212 175.510 -0.009 0.000 1.044 34 N CA 1.352 54.396 53.050 -0.011 0.000 0.851 34 N CB -0.439 38.040 38.487 -0.013 0.000 1.136 34 N HN 0.528 nan 8.380 nan 0.000 0.572 35 E N 0.377 120.574 120.200 -0.005 0.000 2.199 35 E HA 0.259 4.611 4.350 0.004 0.000 0.269 35 E C -0.334 176.260 176.600 -0.009 0.000 0.899 35 E CA -0.415 55.981 56.400 -0.007 0.000 0.772 35 E CB 1.366 31.062 29.700 -0.006 0.000 1.155 35 E HN 0.005 nan 8.360 nan 0.000 0.408 36 T N 1.912 116.456 114.554 -0.018 0.000 2.829 36 T HA 0.192 4.544 4.350 0.004 0.000 0.293 36 T C 0.855 175.535 174.700 -0.034 0.000 0.970 36 T CA 0.306 62.388 62.100 -0.030 0.000 1.168 36 T CB 0.632 69.477 68.868 -0.039 0.000 0.911 36 T HN 0.566 nan 8.240 nan 0.000 0.535 37 A N 2.523 125.319 122.820 -0.041 0.000 2.211 37 A HA 0.745 5.067 4.320 0.004 0.000 0.208 37 A C 0.913 178.446 177.584 -0.086 0.000 1.250 37 A CA 0.340 52.352 52.037 -0.042 0.000 0.935 37 A CB 0.508 19.504 19.000 -0.007 0.000 0.982 37 A HN 0.980 nan 8.150 nan 0.000 0.490 38 A N -1.249 121.481 122.820 -0.150 0.000 2.589 38 A HA 0.672 4.994 4.320 0.004 0.000 0.296 38 A C -0.840 176.493 177.584 -0.419 0.000 1.062 38 A CA -0.248 51.619 52.037 -0.284 0.000 0.686 38 A CB 0.923 19.697 19.000 -0.377 0.000 1.282 38 A HN 0.148 nan 8.150 nan 0.000 0.404 39 T N 1.553 115.840 114.554 -0.444 0.000 2.971 39 T HA 0.690 5.042 4.350 0.004 0.000 0.304 39 T C -1.437 173.105 174.700 -0.264 0.000 1.038 39 T CA -0.082 61.803 62.100 -0.358 0.000 1.007 39 T CB 0.512 69.303 68.868 -0.128 0.000 1.055 39 T HN 0.402 nan 8.240 nan 0.000 0.451 40 F N 1.105 121.058 119.950 0.005 0.000 2.577 40 F HA 0.854 5.383 4.527 0.003 0.000 0.318 40 F C 0.497 176.297 175.800 0.000 0.000 1.065 40 F CA -1.206 56.791 58.000 -0.005 0.000 0.929 40 F CB 2.197 41.188 39.000 -0.015 0.000 1.237 40 F HN 0.506 nan 8.300 nan 0.000 0.468 41 S N 0.037 115.857 115.700 0.201 0.000 2.550 41 S HA 0.910 5.382 4.470 0.004 0.000 0.270 41 S C -0.752 173.892 174.600 0.074 0.000 1.145 41 S CA 0.042 58.310 58.200 0.112 0.000 0.852 41 S CB 1.836 65.081 63.200 0.075 0.000 1.119 41 S HN 1.370 nan 8.310 nan 0.000 0.465 42 G N 1.564 110.397 108.800 0.055 0.000 2.349 42 G HA2 0.473 4.435 3.960 0.004 0.000 0.294 42 G HA3 0.473 4.435 3.960 0.004 0.000 0.294 42 G C -2.345 172.576 174.900 0.034 0.000 1.380 42 G CA -0.369 44.752 45.100 0.035 0.000 0.811 42 G HN 0.628 nan 8.290 nan 0.000 0.519 43 Q N 0.284 120.100 119.800 0.027 0.000 2.350 43 Q HA 0.601 4.943 4.340 0.004 0.000 0.255 43 Q C -1.438 174.577 176.000 0.025 0.000 0.951 43 Q CA -0.471 55.348 55.803 0.026 0.000 0.751 43 Q CB 1.448 30.199 28.738 0.021 0.000 1.296 43 Q HN 0.929 nan 8.270 nan 0.000 0.453 44 S N 1.512 117.231 115.700 0.032 0.000 2.541 44 S HA 0.566 5.038 4.470 0.004 0.000 0.271 44 S C 0.052 174.673 174.600 0.035 0.000 1.133 44 S CA -0.028 58.192 58.200 0.033 0.000 0.876 44 S CB 1.502 64.726 63.200 0.040 0.000 1.105 44 S HN 0.558 nan 8.310 nan 0.000 0.470 45 T N 0.466 115.037 114.554 0.029 0.000 3.176 45 T HA 0.345 4.697 4.350 0.004 0.000 0.263 45 T C 0.219 174.936 174.700 0.027 0.000 1.021 45 T CA -0.243 61.873 62.100 0.026 0.000 0.905 45 T CB -0.523 68.355 68.868 0.017 0.000 1.057 45 T HN 0.427 nan 8.240 nan 0.000 0.558 46 N N 1.525 120.246 118.700 0.035 0.000 2.536 46 N HA 0.209 4.951 4.740 0.004 0.000 0.286 46 N C -0.053 175.489 175.510 0.054 0.000 1.577 46 N CA -0.264 52.806 53.050 0.034 0.000 0.883 46 N CB -0.316 38.187 38.487 0.026 0.000 1.390 46 N HN 0.202 nan 8.380 nan 0.000 0.491 47 N N -0.460 118.287 118.700 0.078 0.000 2.776 47 N HA -0.184 4.558 4.740 0.004 0.000 0.250 47 N C -0.651 174.984 175.510 0.209 0.000 1.112 47 N CA 0.786 53.921 53.050 0.142 0.000 0.733 47 N CB -1.347 37.187 38.487 0.078 0.000 1.097 47 N HN 0.482 nan 8.380 nan 0.000 0.558 48 A N -0.430 122.465 122.820 0.125 0.000 2.565 48 A HA 0.290 4.612 4.320 0.004 0.000 0.237 48 A C 0.743 178.355 177.584 0.047 0.000 1.053 48 A CA 0.313 52.397 52.037 0.077 0.000 0.755 48 A CB 0.428 19.447 19.000 0.033 0.000 0.980 48 A HN 0.370 nan 8.150 nan 0.000 0.506 49 V N 5.574 125.461 119.914 -0.046 0.000 2.276 49 V HA 0.027 4.149 4.120 0.004 0.000 0.249 49 V C 1.447 177.385 176.094 -0.261 0.000 1.160 49 V CA 0.654 62.787 62.300 -0.279 0.000 1.042 49 V CB -0.824 30.827 31.823 -0.286 0.000 1.224 49 V HN 0.827 nan 8.190 nan 0.000 0.496 50 I N 1.052 121.480 120.570 -0.237 0.000 2.830 50 I HA 0.356 4.528 4.170 0.004 0.000 0.263 50 I C 0.923 176.849 176.117 -0.318 0.000 1.230 50 I CA 0.931 62.127 61.300 -0.173 0.000 1.480 50 I CB -0.011 37.959 38.000 -0.049 0.000 1.095 50 I HN 0.550 nan 8.210 nan 0.000 0.455 51 G N -0.404 108.004 108.800 -0.653 0.000 2.632 51 G HA2 0.512 4.474 3.960 0.004 0.000 0.292 51 G HA3 0.512 4.474 3.960 0.004 0.000 0.292 51 G C -1.453 172.684 174.900 -1.270 0.000 1.465 51 G CA -0.154 44.216 45.100 -1.215 0.000 0.824 51 G HN 0.038 nan 8.290 nan 0.000 0.509 52 T N -0.771 113.245 114.554 -0.895 0.000 2.982 52 T HA 0.700 5.052 4.350 0.004 0.000 0.321 52 T C -1.406 173.191 174.700 -0.171 0.000 1.229 52 T CA -0.400 61.426 62.100 -0.458 0.000 1.044 52 T CB 1.895 70.592 68.868 -0.284 0.000 1.184 52 T HN 0.880 nan 8.240 nan 0.000 0.477 53 Q N 2.604 122.408 119.800 0.008 0.000 2.479 53 Q HA 0.611 4.953 4.340 0.004 0.000 0.276 53 Q C -1.905 174.074 176.000 -0.035 0.000 0.989 53 Q CA -0.767 55.069 55.803 0.054 0.000 0.864 53 Q CB 2.142 31.009 28.738 0.216 0.000 1.444 53 Q HN 0.568 nan 8.270 nan 0.000 0.388 54 V N 4.438 124.296 119.914 -0.093 0.000 2.432 54 V HA 0.487 4.609 4.120 0.004 0.000 0.275 54 V C -0.177 175.738 176.094 -0.298 0.000 1.043 54 V CA -0.220 61.964 62.300 -0.194 0.000 0.925 54 V CB 0.890 32.643 31.823 -0.117 0.000 0.985 54 V HN 0.644 nan 8.190 nan 0.000 0.466 55 L N 3.767 124.618 121.223 -0.620 0.000 2.309 55 L HA 0.611 4.953 4.340 0.004 0.000 0.261 55 L C -0.166 176.377 176.870 -0.545 0.000 1.021 55 L CA -0.705 53.766 54.840 -0.616 0.000 0.823 55 L CB 2.205 43.789 42.059 -0.791 0.000 1.366 55 L HN 0.545 nan 8.230 nan 0.000 0.423 56 N N -0.103 118.478 118.700 -0.197 0.000 2.421 56 N HA 0.102 4.844 4.740 0.004 0.000 0.285 56 N C 0.634 176.245 175.510 0.167 0.000 1.027 56 N CA -0.089 52.956 53.050 -0.008 0.000 0.918 56 N CB 1.974 40.454 38.487 -0.013 0.000 1.152 56 N HN 0.693 nan 8.380 nan 0.000 0.485 57 S N 2.033 117.892 115.700 0.265 0.000 2.507 57 S HA 0.108 4.580 4.470 0.004 0.000 0.235 57 S C 1.170 175.803 174.600 0.054 0.000 0.988 57 S CA 0.507 58.819 58.200 0.187 0.000 0.944 57 S CB -0.724 62.438 63.200 -0.064 0.000 0.762 57 S HN 1.020 nan 8.310 nan 0.000 0.526 58 G N 1.300 110.124 108.800 0.040 0.000 2.752 58 G HA2 -0.284 3.678 3.960 0.004 0.000 0.234 58 G HA3 -0.284 3.678 3.960 0.004 0.000 0.234 58 G C 0.670 175.566 174.900 -0.006 0.000 1.367 58 G CA 0.420 45.528 45.100 0.013 0.000 0.879 58 G HN 1.233 nan 8.290 nan 0.000 0.563 59 S N -1.106 114.590 115.700 -0.007 0.000 2.461 59 S HA 0.047 4.520 4.470 0.004 0.000 0.228 59 S C 2.428 177.017 174.600 -0.019 0.000 1.005 59 S CA 1.922 60.115 58.200 -0.012 0.000 0.942 59 S CB -0.205 62.990 63.200 -0.008 0.000 0.776 59 S HN 2.183 nan 8.310 nan 0.000 0.514 60 S N 0.573 116.260 115.700 -0.022 0.000 2.478 60 S HA 0.391 4.863 4.470 0.004 0.000 0.222 60 S C 1.858 176.430 174.600 -0.047 0.000 1.008 60 S CA 0.701 58.883 58.200 -0.029 0.000 0.928 60 S CB -0.841 62.344 63.200 -0.024 0.000 0.781 60 S HN 1.423 nan 8.310 nan 0.000 0.518 61 G N 1.536 110.297 108.800 -0.064 0.000 2.189 61 G HA2 -0.344 3.618 3.960 0.004 0.000 0.267 61 G HA3 -0.344 3.618 3.960 0.004 0.000 0.267 61 G C 0.008 174.827 174.900 -0.135 0.000 0.975 61 G CA 0.662 45.689 45.100 -0.121 0.000 0.644 61 G HN 0.767 nan 8.290 nan 0.000 0.537 62 K N 0.507 120.858 120.400 -0.082 0.000 2.312 62 K HA 0.521 4.843 4.320 0.004 0.000 0.287 62 K C -0.346 176.212 176.600 -0.069 0.000 1.062 62 K CA -0.409 55.836 56.287 -0.070 0.000 0.934 62 K CB 0.784 33.257 32.500 -0.045 0.000 1.027 62 K HN 0.046 nan 8.250 nan 0.000 0.478 63 V N 4.697 124.566 119.914 -0.074 0.000 2.588 63 V HA 0.288 4.411 4.120 0.004 0.000 0.304 63 V C -0.762 175.346 176.094 0.023 0.000 1.042 63 V CA -0.816 61.462 62.300 -0.038 0.000 0.877 63 V CB 1.580 33.287 31.823 -0.193 0.000 0.996 63 V HN 0.827 nan 8.190 nan 0.000 0.425 64 Q N 3.100 122.919 119.800 0.031 0.000 2.323 64 Q HA 0.706 5.048 4.340 0.004 0.000 0.271 64 Q C -1.940 174.091 176.000 0.052 0.000 1.048 64 Q CA -0.475 55.327 55.803 -0.001 0.000 0.792 64 Q CB 2.458 31.176 28.738 -0.035 0.000 1.280 64 Q HN 0.576 nan 8.270 nan 0.000 0.441 65 V N 4.163 124.121 119.914 0.074 0.000 2.394 65 V HA 0.401 4.524 4.120 0.004 0.000 0.282 65 V C -0.462 175.667 176.094 0.058 0.000 1.031 65 V CA -0.454 61.909 62.300 0.106 0.000 0.881 65 V CB 1.575 33.525 31.823 0.212 0.000 0.982 65 V HN 0.804 nan 8.190 nan 0.000 0.451 66 Q N 3.043 122.869 119.800 0.043 0.000 2.365 66 Q HA 0.754 5.096 4.340 0.004 0.000 0.269 66 Q C -1.544 174.482 176.000 0.042 0.000 1.061 66 Q CA -0.731 55.091 55.803 0.032 0.000 0.816 66 Q CB 3.079 31.823 28.738 0.011 0.000 1.325 66 Q HN 0.546 nan 8.270 nan 0.000 0.446 67 V N 1.362 121.304 119.914 0.047 0.000 2.656 67 V HA 0.637 4.759 4.120 0.004 0.000 0.307 67 V C -0.542 175.572 176.094 0.034 0.000 1.051 67 V CA -0.567 61.763 62.300 0.050 0.000 0.893 67 V CB 1.907 33.772 31.823 0.070 0.000 0.999 67 V HN 0.938 nan 8.190 nan 0.000 0.426 68 S N 2.755 118.472 115.700 0.028 0.000 2.595 68 S HA 0.872 5.344 4.470 0.004 0.000 0.281 68 S C -1.256 173.355 174.600 0.018 0.000 1.117 68 S CA -0.821 57.390 58.200 0.019 0.000 0.873 68 S CB 2.161 65.369 63.200 0.013 0.000 1.108 68 S HN 0.455 nan 8.310 nan 0.000 0.477 69 V N 2.974 122.894 119.914 0.011 0.000 2.409 69 V HA 0.370 4.492 4.120 0.004 0.000 0.290 69 V C -0.355 175.743 176.094 0.007 0.000 1.017 69 V CA -0.407 61.899 62.300 0.010 0.000 0.841 69 V CB 0.477 32.302 31.823 0.004 0.000 1.003 69 V HN 1.201 nan 8.190 nan 0.000 0.426 70 N N 3.254 121.959 118.700 0.009 0.000 2.696 70 N HA -0.208 4.535 4.740 0.004 0.000 0.249 70 N C 0.876 176.389 175.510 0.005 0.000 1.090 70 N CA 1.838 54.892 53.050 0.007 0.000 0.716 70 N CB -1.483 37.008 38.487 0.005 0.000 1.020 70 N HN 1.622 nan 8.380 nan 0.000 0.548 71 G N -1.569 107.235 108.800 0.006 0.000 2.254 71 G HA2 -0.362 3.600 3.960 0.004 0.000 0.225 71 G HA3 -0.362 3.600 3.960 0.004 0.000 0.225 71 G C -0.022 174.880 174.900 0.004 0.000 1.003 71 G CA 0.088 45.191 45.100 0.004 0.000 0.622 71 G HN 0.792 nan 8.290 nan 0.000 0.507 72 R N 1.737 122.239 120.500 0.004 0.000 2.221 72 R HA 0.509 4.852 4.340 0.004 0.000 0.327 72 R C -2.551 173.752 176.300 0.005 0.000 1.033 72 R CA -1.740 54.362 56.100 0.003 0.000 0.887 72 R CB 0.834 31.134 30.300 0.001 0.000 1.057 72 R HN 0.076 nan 8.270 nan 0.000 0.455 73 P HA 0.025 nan 4.420 nan 0.000 0.268 73 P C -0.908 176.399 177.300 0.011 0.000 1.204 73 P CA 0.188 63.294 63.100 0.011 0.000 0.768 73 P CB 1.052 32.759 31.700 0.011 0.000 0.842 74 S N 1.391 117.100 115.700 0.014 0.000 2.632 74 S HA 0.180 4.653 4.470 0.004 0.000 0.271 74 S C -0.055 174.565 174.600 0.034 0.000 1.260 74 S CA -0.396 57.809 58.200 0.007 0.000 1.010 74 S CB 0.330 63.531 63.200 0.002 0.000 0.965 74 S HN 0.463 nan 8.310 nan 0.000 0.534 75 D N 1.023 121.446 120.400 0.038 0.000 2.350 75 D HA 0.324 4.967 4.640 0.004 0.000 0.249 75 D C -0.751 175.682 176.300 0.220 0.000 1.119 75 D CA 0.030 54.106 54.000 0.127 0.000 0.886 75 D CB 0.341 41.250 40.800 0.182 0.000 1.195 75 D HN 0.274 nan 8.370 nan 0.000 0.437 76 L N 3.056 124.397 121.223 0.197 0.000 2.334 76 L HA 0.619 4.962 4.340 0.004 0.000 0.272 76 L C -0.293 176.674 176.870 0.161 0.000 1.020 76 L CA -1.283 53.676 54.840 0.197 0.000 0.812 76 L CB 1.713 43.838 42.059 0.109 0.000 1.264 76 L HN 0.274 nan 8.230 nan 0.000 0.439 77 V N -0.821 119.181 119.914 0.147 0.000 2.914 77 V HA 0.968 5.090 4.120 0.004 0.000 0.314 77 V C -0.366 175.786 176.094 0.096 0.000 1.084 77 V CA -0.456 61.863 62.300 0.031 0.000 0.963 77 V CB 1.685 33.442 31.823 -0.109 0.000 1.025 77 V HN 0.918 nan 8.190 nan 0.000 0.432 78 S N 1.193 116.947 115.700 0.091 0.000 2.587 78 S HA 1.013 5.485 4.470 0.004 0.000 0.269 78 S C -0.628 174.088 174.600 0.194 0.000 1.154 78 S CA -0.246 58.073 58.200 0.198 0.000 0.824 78 S CB 1.443 64.795 63.200 0.253 0.000 1.118 78 S HN 2.671 nan 8.310 nan 0.000 0.462 79 A N 0.443 123.437 122.820 0.289 0.000 2.586 79 A HA 0.785 5.108 4.320 0.004 0.000 0.291 79 A C -1.686 176.047 177.584 0.249 0.000 1.062 79 A CA -0.667 51.512 52.037 0.236 0.000 0.666 79 A CB 1.494 20.561 19.000 0.111 0.000 1.281 79 A HN 0.994 nan 8.150 nan 0.000 0.421 80 Q N 0.357 120.273 119.800 0.194 0.000 2.342 80 Q HA 0.717 5.060 4.340 0.004 0.000 0.267 80 Q C -1.934 174.097 176.000 0.053 0.000 1.038 80 Q CA -0.670 55.187 55.803 0.089 0.000 0.832 80 Q CB 2.182 31.008 28.738 0.146 0.000 1.323 80 Q HN 1.152 nan 8.270 nan 0.000 0.448 81 V N 5.368 125.298 119.914 0.026 0.000 2.709 81 V HA 0.590 4.712 4.120 0.004 0.000 0.308 81 V C -1.364 174.742 176.094 0.021 0.000 1.062 81 V CA -0.624 61.691 62.300 0.025 0.000 0.901 81 V CB 1.982 33.810 31.823 0.009 0.000 1.003 81 V HN 0.806 nan 8.190 nan 0.000 0.425 82 I N 6.928 127.494 120.570 -0.007 0.000 2.436 82 I HA 0.476 4.649 4.170 0.004 0.000 0.289 82 I C -0.757 175.354 176.117 -0.010 0.000 1.010 82 I CA -0.569 60.702 61.300 -0.049 0.000 1.098 82 I CB 1.811 39.770 38.000 -0.068 0.000 1.266 82 I HN 0.348 nan 8.210 nan 0.000 0.434 83 L N 4.762 125.986 121.223 0.001 0.000 2.325 83 L HA 0.359 4.701 4.340 0.004 0.000 0.278 83 L C 1.057 177.920 176.870 -0.013 0.000 1.023 83 L CA -0.533 54.316 54.840 0.015 0.000 0.811 83 L CB 1.653 43.753 42.059 0.068 0.000 1.249 83 L HN 0.732 nan 8.230 nan 0.000 0.431 84 T N 2.155 116.704 114.554 -0.008 0.000 3.897 84 T HA -0.267 4.085 4.350 0.004 0.000 0.353 84 T C 0.963 175.652 174.700 -0.018 0.000 0.758 84 T CA 1.284 63.377 62.100 -0.011 0.000 1.883 84 T CB -1.175 67.688 68.868 -0.008 0.000 1.849 84 T HN 0.896 nan 8.240 nan 0.000 0.791 85 N N -0.266 118.421 118.700 -0.021 0.000 2.708 85 N HA -0.176 4.567 4.740 0.004 0.000 0.251 85 N C 0.380 175.870 175.510 -0.033 0.000 1.123 85 N CA 2.036 55.073 53.050 -0.021 0.000 0.739 85 N CB -0.606 37.877 38.487 -0.008 0.000 1.113 85 N HN 0.827 nan 8.380 nan 0.000 0.561 86 E N -1.404 118.758 120.200 -0.063 0.000 2.624 86 E HA 0.088 4.440 4.350 0.004 0.000 0.192 86 E C -0.785 175.711 176.600 -0.174 0.000 0.961 86 E CA -0.193 56.158 56.400 -0.082 0.000 1.632 86 E CB -0.047 29.626 29.700 -0.046 0.000 2.082 86 E HN 0.221 nan 8.360 nan 0.000 1.040 87 L N 2.803 123.908 121.223 -0.197 0.000 2.272 87 L HA 0.477 4.819 4.340 0.004 0.000 0.289 87 L C -1.294 175.280 176.870 -0.493 0.000 1.032 87 L CA -0.205 54.439 54.840 -0.328 0.000 0.810 87 L CB 0.987 42.931 42.059 -0.191 0.000 1.205 87 L HN -0.107 nan 8.230 nan 0.000 0.422 88 N N 4.629 122.790 118.700 -0.898 0.000 2.372 88 N HA 0.624 5.366 4.740 0.004 0.000 0.291 88 N C -1.622 173.195 175.510 -1.155 0.000 1.024 88 N CA -0.091 52.285 53.050 -1.125 0.000 0.873 88 N CB 1.262 38.421 38.487 -2.214 0.000 1.206 88 N HN 0.328 nan 8.380 nan 0.000 0.486 89 F N 0.853 120.501 119.950 -0.504 0.000 2.493 89 F HA 0.687 5.216 4.527 0.002 0.000 0.329 89 F C 0.053 175.679 175.800 -0.290 0.000 1.126 89 F CA -1.063 56.756 58.000 -0.301 0.000 0.937 89 F CB 1.694 40.593 39.000 -0.169 0.000 1.146 89 F HN 0.368 nan 8.300 nan 0.000 0.442 90 A N 5.027 127.773 122.820 -0.124 0.000 2.303 90 A HA 0.880 5.203 4.320 0.004 0.000 0.320 90 A C -1.146 176.270 177.584 -0.280 0.000 1.192 90 A CA -0.564 51.170 52.037 -0.505 0.000 0.821 90 A CB 0.623 18.875 19.000 -1.247 0.000 1.188 90 A HN 0.799 nan 8.150 nan 0.000 0.492 91 L N 2.789 123.957 121.223 -0.092 0.000 2.365 91 L HA 0.724 5.066 4.340 0.004 0.000 0.273 91 L C -0.895 176.125 176.870 0.250 0.000 1.000 91 L CA -0.930 53.971 54.840 0.103 0.000 0.819 91 L CB 2.071 44.178 42.059 0.080 0.000 1.284 91 L HN 0.412 nan 8.230 nan 0.000 0.418 92 V N 1.153 121.217 119.914 0.251 0.000 2.709 92 V HA 0.810 4.932 4.120 0.004 0.000 0.308 92 V C 0.171 176.394 176.094 0.215 0.000 1.062 92 V CA -0.480 61.982 62.300 0.270 0.000 0.901 92 V CB 1.924 33.933 31.823 0.309 0.000 1.003 92 V HN 0.882 nan 8.190 nan 0.000 0.425 93 G N 1.928 110.851 108.800 0.206 0.000 2.537 93 G HA2 0.843 4.805 3.960 0.004 0.000 0.308 93 G HA3 0.843 4.805 3.960 0.004 0.000 0.308 93 G C -0.746 174.318 174.900 0.274 0.000 1.237 93 G CA -0.346 44.889 45.100 0.225 0.000 0.968 93 G HN 1.079 nan 8.290 nan 0.000 0.481 94 S N -0.832 115.003 115.700 0.226 0.000 2.537 94 S HA 0.672 5.144 4.470 0.004 0.000 0.270 94 S C -1.518 173.009 174.600 -0.121 0.000 1.142 94 S CA -0.861 57.414 58.200 0.126 0.000 0.870 94 S CB 2.547 65.802 63.200 0.091 0.000 1.112 94 S HN 0.693 nan 8.310 nan 0.000 0.466 95 E N 0.818 120.811 120.200 -0.344 0.000 2.224 95 E HA 0.481 4.833 4.350 0.004 0.000 0.265 95 E C -0.776 175.675 176.600 -0.249 0.000 0.878 95 E CA -0.566 55.511 56.400 -0.539 0.000 0.759 95 E CB 1.463 30.403 29.700 -1.267 0.000 1.164 95 E HN 0.703 nan 8.360 nan 0.000 0.414 96 D N 2.398 122.701 120.400 -0.161 0.000 2.398 96 D HA 0.268 4.910 4.640 0.004 0.000 0.210 96 D C 0.642 176.898 176.300 -0.073 0.000 1.094 96 D CA 0.093 54.043 54.000 -0.084 0.000 0.839 96 D CB 0.538 41.311 40.800 -0.046 0.000 0.963 96 D HN 0.400 nan 8.370 nan 0.000 0.506 97 G N -0.480 108.260 108.800 -0.099 0.000 3.039 97 G HA2 0.393 4.355 3.960 0.004 0.000 0.202 97 G HA3 0.393 4.355 3.960 0.004 0.000 0.202 97 G C 0.327 175.190 174.900 -0.062 0.000 1.151 97 G CA 0.059 45.120 45.100 -0.065 0.000 0.836 97 G HN 0.106 nan 8.290 nan 0.000 0.598 98 T N -2.242 112.286 114.554 -0.042 0.000 3.003 98 T HA 0.148 4.500 4.350 0.004 0.000 0.261 98 T C 0.995 175.687 174.700 -0.014 0.000 1.003 98 T CA 1.206 63.292 62.100 -0.023 0.000 0.917 98 T CB 0.414 69.276 68.868 -0.010 0.000 1.084 98 T HN 0.410 nan 8.240 nan 0.000 0.522 99 D N 1.329 121.715 120.400 -0.023 0.000 2.350 99 D HA 0.022 4.665 4.640 0.004 0.000 0.213 99 D C 0.284 176.592 176.300 0.014 0.000 1.031 99 D CA -0.157 53.841 54.000 -0.003 0.000 0.861 99 D CB -0.708 40.089 40.800 -0.005 0.000 0.926 99 D HN 0.227 nan 8.370 nan 0.000 0.520 100 N N 1.712 120.408 118.700 -0.006 0.000 2.727 100 N HA -0.165 4.578 4.740 0.004 0.000 0.249 100 N C -0.002 175.605 175.510 0.161 0.000 1.048 100 N CA 1.204 54.301 53.050 0.078 0.000 0.714 100 N CB -1.437 37.161 38.487 0.185 0.000 0.959 100 N HN 0.595 nan 8.380 nan 0.000 0.544 101 D N -1.367 119.070 120.400 0.061 0.000 2.323 101 D HA -0.120 4.522 4.640 0.004 0.000 0.209 101 D C 0.683 177.088 176.300 0.176 0.000 0.973 101 D CA 0.202 54.260 54.000 0.097 0.000 0.874 101 D CB -0.431 40.393 40.800 0.041 0.000 0.930 101 D HN 0.536 nan 8.370 nan 0.000 0.521 102 Y N 0.524 120.837 120.300 0.021 0.000 3.617 102 Y HA -0.294 4.259 4.550 0.005 0.000 0.215 102 Y C 0.632 176.554 175.900 0.036 0.000 1.178 102 Y CA 0.823 58.941 58.100 0.030 0.000 1.517 102 Y CB -2.281 36.197 38.460 0.029 0.000 1.457 102 Y HN 0.349 nan 8.280 nan 0.000 0.615 103 N N -2.030 116.715 118.700 0.075 0.000 2.200 103 N HA 0.051 4.793 4.740 0.004 0.000 0.224 103 N C 0.611 176.155 175.510 0.057 0.000 1.179 103 N CA 0.468 53.561 53.050 0.072 0.000 0.877 103 N CB 0.207 38.724 38.487 0.049 0.000 1.072 103 N HN 0.230 nan 8.380 nan 0.000 0.519 104 D N 1.036 121.450 120.400 0.024 0.000 2.117 104 D HA 0.029 4.672 4.640 0.004 0.000 0.198 104 D C 0.209 176.546 176.300 0.060 0.000 0.982 104 D CA 1.101 55.113 54.000 0.019 0.000 0.828 104 D CB 0.199 40.985 40.800 -0.024 0.000 0.967 104 D HN 0.484 nan 8.370 nan 0.000 0.464 105 A N 0.327 123.197 122.820 0.084 0.000 2.374 105 A HA 0.561 4.884 4.320 0.004 0.000 0.305 105 A C -0.869 176.817 177.584 0.170 0.000 1.053 105 A CA -0.540 51.577 52.037 0.133 0.000 0.726 105 A CB 2.053 21.128 19.000 0.126 0.000 1.229 105 A HN -0.084 nan 8.150 nan 0.000 0.431 106 V N 2.602 122.656 119.914 0.233 0.000 2.495 106 V HA 0.576 4.699 4.120 0.004 0.000 0.298 106 V C -0.504 175.808 176.094 0.365 0.000 1.031 106 V CA -0.470 61.989 62.300 0.265 0.000 0.871 106 V CB 1.646 33.597 31.823 0.214 0.000 0.988 106 V HN 0.696 nan 8.190 nan 0.000 0.432 107 V N 5.255 125.355 119.914 0.310 0.000 2.588 107 V HA 0.592 4.714 4.120 0.004 0.000 0.304 107 V C -0.506 175.769 176.094 0.301 0.000 1.042 107 V CA -0.625 61.863 62.300 0.313 0.000 0.877 107 V CB 2.166 34.157 31.823 0.280 0.000 0.996 107 V HN 0.583 nan 8.190 nan 0.000 0.425 108 V N 5.923 126.031 119.914 0.324 0.000 2.487 108 V HA 0.547 4.669 4.120 0.004 0.000 0.298 108 V C -0.384 175.868 176.094 0.263 0.000 1.028 108 V CA -0.417 62.056 62.300 0.289 0.000 0.860 108 V CB 1.932 33.971 31.823 0.360 0.000 0.991 108 V HN 0.697 nan 8.190 nan 0.000 0.427 109 I N 6.119 126.814 120.570 0.209 0.000 2.404 109 I HA 0.516 4.689 4.170 0.004 0.000 0.293 109 I C -0.451 175.803 176.117 0.229 0.000 0.992 109 I CA -0.333 61.120 61.300 0.256 0.000 1.149 109 I CB 1.718 39.810 38.000 0.154 0.000 1.315 109 I HN 0.788 nan 8.210 nan 0.000 0.446 110 N N 6.484 125.340 118.700 0.261 0.000 2.235 110 N HA 0.522 5.265 4.740 0.004 0.000 0.293 110 N C -1.737 173.923 175.510 0.250 0.000 1.083 110 N CA -0.711 52.353 53.050 0.024 0.000 0.801 110 N CB 2.355 40.730 38.487 -0.187 0.000 1.559 110 N HN 0.732 nan 8.380 nan 0.000 0.472 111 W N -0.132 121.069 121.300 -0.165 0.000 3.066 111 W HA 0.671 5.332 4.660 0.001 0.000 0.330 111 W C -3.152 173.286 176.519 -0.135 0.000 1.253 111 W CA -1.606 55.692 57.345 -0.077 0.000 1.187 111 W CB 0.524 29.988 29.460 0.007 0.000 1.434 111 W HN 0.291 nan 8.180 nan 0.000 0.572 112 P HA 0.318 nan 4.420 nan 0.000 0.276 112 P C -0.591 176.771 177.300 0.103 0.000 1.252 112 P CA -0.074 63.147 63.100 0.202 0.000 0.802 112 P CB 1.739 33.520 31.700 0.135 0.000 1.035 113 L N -0.167 121.125 121.223 0.114 0.000 2.376 113 L HA 0.747 5.090 4.340 0.004 0.000 0.267 113 L C 1.112 178.006 176.870 0.040 0.000 1.035 113 L CA -0.384 54.493 54.840 0.062 0.000 0.800 113 L CB 0.592 42.687 42.059 0.059 0.000 1.290 113 L HN 0.758 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.815 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 114 G HA3 0.000 3.962 3.960 0.004 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