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 2boj_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 3.025 117.557 114.554 -0.037 0.000 2.934 2 T HA 0.387 4.737 4.350 0.000 0.000 0.306 2 T C -0.104 174.549 174.700 -0.078 0.000 1.042 2 T CA 0.498 62.565 62.100 -0.055 0.000 1.145 2 T CB 0.057 68.885 68.868 -0.066 0.000 0.982 2 T HN 0.513 nan 8.240 nan 0.000 0.544 3 Q N 0.733 120.482 119.800 -0.085 0.000 2.433 3 Q HA 0.536 4.876 4.340 0.000 0.000 0.279 3 Q C 0.949 176.845 176.000 -0.173 0.000 1.105 3 Q CA -0.418 55.319 55.803 -0.109 0.000 0.815 3 Q CB 2.047 30.767 28.738 -0.031 0.000 1.403 3 Q HN 0.973 nan 8.270 nan 0.000 0.435 4 G N 0.107 108.731 108.800 -0.294 0.000 2.148 4 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 4 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 4 G C -0.210 174.317 174.900 -0.622 0.000 0.981 4 G CA 0.307 45.210 45.100 -0.329 0.000 0.670 4 G HN 0.326 nan 8.290 nan 0.000 0.528 5 V N 0.551 119.975 119.914 -0.816 0.000 2.417 5 V HA 0.817 4.938 4.120 0.000 0.000 0.291 5 V C -0.397 175.211 176.094 -0.810 0.000 1.024 5 V CA -0.660 61.275 62.300 -0.608 0.000 0.861 5 V CB 1.287 32.941 31.823 -0.282 0.000 0.985 5 V HN 0.248 nan 8.190 nan 0.000 0.436 6 F N 1.110 121.043 119.950 -0.028 0.000 2.569 6 F HA 0.509 5.036 4.527 -0.000 0.000 0.312 6 F C 0.402 176.147 175.800 -0.092 0.000 1.109 6 F CA -0.704 57.278 58.000 -0.030 0.000 0.919 6 F CB 2.115 41.108 39.000 -0.012 0.000 1.211 6 F HN 0.252 nan 8.300 nan 0.000 0.446 7 T N 4.723 119.347 114.554 0.116 0.000 2.738 7 T HA 0.540 4.890 4.350 0.000 0.000 0.298 7 T C -0.221 174.446 174.700 -0.055 0.000 0.962 7 T CA -0.310 61.794 62.100 0.006 0.000 0.972 7 T CB 0.204 69.083 68.868 0.019 0.000 0.928 7 T HN 0.164 nan 8.240 nan 0.000 0.474 8 L N 5.422 126.501 121.223 -0.240 0.000 2.387 8 L HA 0.520 4.860 4.340 0.000 0.000 0.266 8 L C -1.982 174.739 176.870 -0.248 0.000 1.059 8 L CA -2.377 52.187 54.840 -0.460 0.000 0.801 8 L CB 0.038 41.551 42.059 -0.909 0.000 1.223 8 L HN 0.351 nan 8.230 nan 0.000 0.456 9 P HA 0.141 nan 4.420 nan 0.000 0.269 9 P C -0.955 176.276 177.300 -0.114 0.000 1.209 9 P CA -0.416 62.630 63.100 -0.091 0.000 0.776 9 P CB 0.361 32.048 31.700 -0.022 0.000 0.876 10 A N 3.132 125.915 122.820 -0.062 0.000 2.555 10 A HA 0.024 4.344 4.320 0.000 0.000 0.233 10 A C 0.752 178.313 177.584 -0.038 0.000 1.060 10 A CA 0.045 52.053 52.037 -0.048 0.000 0.759 10 A CB -0.822 18.163 19.000 -0.026 0.000 0.995 10 A HN 0.748 nan 8.150 nan 0.000 0.506 11 N N 0.104 118.788 118.700 -0.026 0.000 2.714 11 N HA -0.131 4.609 4.740 0.000 0.000 0.253 11 N C -0.570 174.935 175.510 -0.007 0.000 1.024 11 N CA 1.589 54.633 53.050 -0.009 0.000 0.726 11 N CB -1.332 37.153 38.487 -0.005 0.000 0.908 11 N HN 0.709 nan 8.380 nan 0.000 0.542 12 T N 0.831 115.374 114.554 -0.017 0.000 2.792 12 T HA 0.349 4.700 4.350 0.000 0.000 0.280 12 T C 0.671 175.407 174.700 0.061 0.000 0.990 12 T CA -0.682 61.409 62.100 -0.015 0.000 0.960 12 T CB 1.672 70.450 68.868 -0.149 0.000 0.939 12 T HN 0.084 nan 8.240 nan 0.000 0.439 13 R N 2.364 122.901 120.500 0.062 0.000 2.537 13 R HA 0.493 4.833 4.340 0.000 0.000 0.280 13 R C -0.409 175.995 176.300 0.172 0.000 1.058 13 R CA -0.102 56.029 56.100 0.052 0.000 1.057 13 R CB 0.139 30.453 30.300 0.023 0.000 0.973 13 R HN 0.651 nan 8.270 nan 0.000 0.438 14 F N -1.762 118.185 119.950 -0.005 0.000 2.631 14 F HA 0.657 5.184 4.527 -0.001 0.000 0.308 14 F C -0.222 175.617 175.800 0.065 0.000 1.097 14 F CA -1.423 56.611 58.000 0.056 0.000 0.952 14 F CB 1.100 40.096 39.000 -0.007 0.000 1.307 14 F HN 0.484 nan 8.300 nan 0.000 0.450 15 G N 0.882 109.819 108.800 0.228 0.000 2.400 15 G HA2 0.559 4.519 3.960 0.000 0.000 0.301 15 G HA3 0.559 4.519 3.960 0.000 0.000 0.301 15 G C -1.813 173.254 174.900 0.278 0.000 1.154 15 G CA -0.964 44.211 45.100 0.126 0.000 0.852 15 G HN 1.061 nan 8.290 nan 0.000 0.511 16 V N 1.306 121.339 119.914 0.197 0.000 2.686 16 V HA 0.815 4.935 4.120 0.000 0.000 0.306 16 V C -0.645 175.540 176.094 0.152 0.000 1.065 16 V CA -0.368 62.101 62.300 0.281 0.000 0.894 16 V CB 2.261 34.331 31.823 0.412 0.000 1.004 16 V HN 0.861 nan 8.190 nan 0.000 0.424 17 T N 5.809 120.406 114.554 0.073 0.000 2.921 17 T HA 0.807 5.158 4.350 0.000 0.000 0.297 17 T C -0.651 173.902 174.700 -0.245 0.000 1.013 17 T CA -0.063 61.910 62.100 -0.211 0.000 0.990 17 T CB 1.612 70.353 68.868 -0.212 0.000 1.023 17 T HN 1.164 nan 8.240 nan 0.000 0.447 18 A N 2.866 125.396 122.820 -0.484 0.000 2.355 18 A HA 0.904 5.225 4.320 0.000 0.000 0.317 18 A C -1.297 175.999 177.584 -0.479 0.000 1.094 18 A CA -0.656 51.230 52.037 -0.251 0.000 0.764 18 A CB 0.658 19.678 19.000 0.034 0.000 1.230 18 A HN 0.700 nan 8.150 nan 0.000 0.448 19 F N 1.021 120.979 119.950 0.013 0.000 2.508 19 F HA 0.701 5.228 4.527 0.000 0.000 0.325 19 F C 0.611 176.425 175.800 0.024 0.000 1.090 19 F CA -0.446 57.557 58.000 0.005 0.000 0.945 19 F CB 2.426 41.433 39.000 0.011 0.000 1.156 19 F HN 0.699 nan 8.300 nan 0.000 0.463 20 A N 2.145 125.080 122.820 0.192 0.000 2.342 20 A HA 0.709 5.029 4.320 0.000 0.000 0.323 20 A C -0.701 176.943 177.584 0.101 0.000 1.125 20 A CA -0.662 51.448 52.037 0.122 0.000 0.785 20 A CB 0.742 19.788 19.000 0.077 0.000 1.221 20 A HN 0.799 nan 8.150 nan 0.000 0.463 21 N N 1.189 119.933 118.700 0.073 0.000 2.697 21 N HA 0.311 5.051 4.740 0.000 0.000 0.253 21 N C -1.323 174.203 175.510 0.028 0.000 1.604 21 N CA 0.030 53.107 53.050 0.047 0.000 0.772 21 N CB 1.409 39.920 38.487 0.039 0.000 1.267 21 N HN 0.586 nan 8.380 nan 0.000 0.510 22 S N -0.620 115.095 115.700 0.025 0.000 2.552 22 S HA 0.200 4.671 4.470 0.000 0.000 0.272 22 S C 0.863 175.471 174.600 0.013 0.000 1.150 22 S CA -0.333 57.874 58.200 0.012 0.000 0.849 22 S CB 0.934 64.139 63.200 0.008 0.000 1.113 22 S HN 0.263 nan 8.310 nan 0.000 0.458 23 S N 1.797 117.501 115.700 0.006 0.000 2.447 23 S HA 0.186 4.657 4.470 0.000 0.000 0.233 23 S C 1.024 175.629 174.600 0.008 0.000 1.006 23 S CA 0.578 58.783 58.200 0.007 0.000 0.957 23 S CB -0.744 62.458 63.200 0.004 0.000 0.773 23 S HN 1.134 nan 8.310 nan 0.000 0.507 24 G N 0.964 109.768 108.800 0.007 0.000 2.415 24 G HA2 0.455 4.415 3.960 0.000 0.000 0.269 24 G HA3 0.455 4.415 3.960 0.000 0.000 0.269 24 G C -0.541 174.369 174.900 0.017 0.000 1.209 24 G CA -0.537 44.568 45.100 0.009 0.000 0.835 24 G HN 0.218 nan 8.290 nan 0.000 0.534 25 T N 3.238 117.803 114.554 0.018 0.000 2.817 25 T HA 0.124 4.474 4.350 0.000 0.000 0.295 25 T C 0.315 175.033 174.700 0.031 0.000 0.958 25 T CA 0.063 62.178 62.100 0.025 0.000 1.157 25 T CB 0.579 69.461 68.868 0.023 0.000 0.898 25 T HN 0.401 nan 8.240 nan 0.000 0.536 26 Q N 2.703 122.528 119.800 0.042 0.000 2.288 26 Q HA 0.308 4.649 4.340 0.000 0.000 0.254 26 Q C -0.088 175.950 176.000 0.063 0.000 0.932 26 Q CA -0.023 55.813 55.803 0.054 0.000 0.902 26 Q CB 1.128 29.908 28.738 0.070 0.000 1.203 26 Q HN 0.517 nan 8.270 nan 0.000 0.415 27 T N 1.930 116.518 114.554 0.057 0.000 2.791 27 T HA 0.435 4.786 4.350 0.000 0.000 0.288 27 T C -0.286 174.452 174.700 0.063 0.000 0.999 27 T CA -0.464 61.670 62.100 0.056 0.000 0.952 27 T CB 1.023 69.909 68.868 0.030 0.000 0.938 27 T HN 0.218 nan 8.240 nan 0.000 0.444 28 V N 4.848 124.813 119.914 0.086 0.000 2.384 28 V HA 0.434 4.554 4.120 0.000 0.000 0.287 28 V C -0.103 175.973 176.094 -0.030 0.000 1.020 28 V CA -0.933 61.421 62.300 0.090 0.000 0.850 28 V CB 1.325 33.288 31.823 0.233 0.000 0.987 28 V HN 0.832 nan 8.190 nan 0.000 0.436 29 N N 2.749 121.434 118.700 -0.024 0.000 2.321 29 N HA 0.681 5.421 4.740 0.000 0.000 0.299 29 N C -1.209 174.281 175.510 -0.034 0.000 1.048 29 N CA -0.592 52.412 53.050 -0.078 0.000 0.836 29 N CB 2.537 40.996 38.487 -0.047 0.000 1.269 29 N HN 0.433 nan 8.380 nan 0.000 0.486 30 V N 2.968 122.839 119.914 -0.071 0.000 2.378 30 V HA 0.413 4.534 4.120 0.000 0.000 0.288 30 V C -0.644 175.466 176.094 0.026 0.000 1.016 30 V CA -0.714 61.600 62.300 0.024 0.000 0.840 30 V CB 0.862 32.721 31.823 0.061 0.000 0.994 30 V HN 0.452 nan 8.190 nan 0.000 0.431 31 L N 5.625 126.878 121.223 0.051 0.000 2.317 31 L HA 0.683 5.024 4.340 0.000 0.000 0.281 31 L C -0.182 176.727 176.870 0.066 0.000 1.024 31 L CA -0.281 54.581 54.840 0.037 0.000 0.810 31 L CB 1.897 43.965 42.059 0.016 0.000 1.240 31 L HN 0.378 nan 8.230 nan 0.000 0.427 32 V N 2.713 122.664 119.914 0.060 0.000 2.487 32 V HA 0.381 4.502 4.120 0.000 0.000 0.298 32 V C 0.296 176.408 176.094 0.029 0.000 1.028 32 V CA -0.757 61.583 62.300 0.068 0.000 0.860 32 V CB 1.469 33.361 31.823 0.116 0.000 0.991 32 V HN 0.845 nan 8.190 nan 0.000 0.427 33 N N 4.630 123.337 118.700 0.012 0.000 2.727 33 N HA -0.226 4.514 4.740 0.000 0.000 0.249 33 N C 0.666 176.176 175.510 -0.001 0.000 1.048 33 N CA 1.164 54.214 53.050 0.001 0.000 0.714 33 N CB -0.932 37.556 38.487 0.002 0.000 0.959 33 N HN 0.909 nan 8.380 nan 0.000 0.544 34 N N -2.108 116.591 118.700 -0.001 0.000 2.828 34 N HA -0.203 4.538 4.740 0.000 0.000 0.248 34 N C -1.198 174.310 175.510 -0.004 0.000 1.044 34 N CA 1.369 54.416 53.050 -0.005 0.000 0.851 34 N CB -0.726 37.756 38.487 -0.008 0.000 1.136 34 N HN 0.640 nan 8.380 nan 0.000 0.572 35 E N 0.648 120.848 120.200 -0.000 0.000 2.210 35 E HA 0.260 4.610 4.350 0.000 0.000 0.266 35 E C -0.317 176.279 176.600 -0.006 0.000 0.883 35 E CA -0.330 56.067 56.400 -0.005 0.000 0.761 35 E CB 1.395 31.092 29.700 -0.005 0.000 1.156 35 E HN -0.028 nan 8.360 nan 0.000 0.412 36 T N 2.098 116.642 114.554 -0.017 0.000 2.831 36 T HA 0.116 4.466 4.350 0.000 0.000 0.291 36 T C 0.879 175.558 174.700 -0.036 0.000 0.981 36 T CA 0.403 62.484 62.100 -0.031 0.000 1.174 36 T CB 0.589 69.430 68.868 -0.045 0.000 0.929 36 T HN 0.566 nan 8.240 nan 0.000 0.532 37 A N 2.649 125.446 122.820 -0.039 0.000 2.192 37 A HA 0.730 5.050 4.320 0.000 0.000 0.208 37 A C 0.952 178.481 177.584 -0.093 0.000 1.220 37 A CA 0.372 52.383 52.037 -0.043 0.000 0.900 37 A CB 0.511 19.511 19.000 -0.000 0.000 0.937 37 A HN 0.975 nan 8.150 nan 0.000 0.487 38 A N -1.387 121.338 122.820 -0.160 0.000 2.574 38 A HA 0.661 4.981 4.320 0.000 0.000 0.297 38 A C -0.655 176.625 177.584 -0.507 0.000 1.062 38 A CA 0.094 51.934 52.037 -0.327 0.000 0.686 38 A CB 1.020 19.801 19.000 -0.365 0.000 1.285 38 A HN 0.370 nan 8.150 nan 0.000 0.403 39 T N 1.076 115.269 114.554 -0.600 0.000 2.916 39 T HA 0.738 5.089 4.350 0.000 0.000 0.298 39 T C -1.805 172.564 174.700 -0.551 0.000 1.031 39 T CA -0.240 61.541 62.100 -0.531 0.000 0.993 39 T CB 0.223 68.964 68.868 -0.212 0.000 1.045 39 T HN 0.567 nan 8.240 nan 0.000 0.454 40 F N 1.822 121.775 119.950 0.005 0.000 2.565 40 F HA 0.763 5.290 4.527 0.000 0.000 0.313 40 F C 0.299 176.100 175.800 0.002 0.000 1.091 40 F CA -0.947 57.051 58.000 -0.004 0.000 0.915 40 F CB 2.402 41.393 39.000 -0.015 0.000 1.208 40 F HN 0.415 nan 8.300 nan 0.000 0.453 41 S N 0.392 116.204 115.700 0.186 0.000 2.549 41 S HA 0.955 5.425 4.470 0.000 0.000 0.280 41 S C -0.401 174.248 174.600 0.082 0.000 1.109 41 S CA -0.842 57.422 58.200 0.107 0.000 0.905 41 S CB 2.241 65.479 63.200 0.064 0.000 1.081 41 S HN 1.175 nan 8.310 nan 0.000 0.477 42 G N 1.097 109.935 108.800 0.062 0.000 2.340 42 G HA2 0.449 4.410 3.960 0.000 0.000 0.298 42 G HA3 0.449 4.410 3.960 0.000 0.000 0.298 42 G C -2.454 172.470 174.900 0.039 0.000 1.498 42 G CA -0.549 44.576 45.100 0.043 0.000 0.847 42 G HN 0.502 nan 8.290 nan 0.000 0.594 43 Q N 0.107 119.925 119.800 0.030 0.000 2.340 43 Q HA 0.749 5.089 4.340 0.000 0.000 0.268 43 Q C -1.229 174.788 176.000 0.028 0.000 1.031 43 Q CA -0.656 55.164 55.803 0.029 0.000 0.804 43 Q CB 1.940 30.692 28.738 0.022 0.000 1.286 43 Q HN 0.888 nan 8.270 nan 0.000 0.448 44 S N 1.160 116.880 115.700 0.033 0.000 2.537 44 S HA 0.439 4.909 4.470 0.000 0.000 0.271 44 S C -0.292 174.329 174.600 0.034 0.000 1.148 44 S CA -0.024 58.196 58.200 0.034 0.000 0.868 44 S CB 1.245 64.471 63.200 0.044 0.000 1.115 44 S HN 0.666 nan 8.310 nan 0.000 0.461 45 T N 0.411 114.982 114.554 0.028 0.000 3.129 45 T HA 0.369 4.720 4.350 0.000 0.000 0.267 45 T C 0.083 174.798 174.700 0.025 0.000 1.018 45 T CA -0.361 61.753 62.100 0.024 0.000 0.903 45 T CB -0.296 68.581 68.868 0.016 0.000 1.067 45 T HN 0.452 nan 8.240 nan 0.000 0.549 46 N N 2.122 120.842 118.700 0.033 0.000 2.433 46 N HA 0.196 4.937 4.740 0.000 0.000 0.270 46 N C -0.040 175.501 175.510 0.052 0.000 1.354 46 N CA -0.196 52.873 53.050 0.032 0.000 0.889 46 N CB 0.499 39.002 38.487 0.026 0.000 1.285 46 N HN 0.298 nan 8.380 nan 0.000 0.503 47 N N 0.719 119.463 118.700 0.074 0.000 2.747 47 N HA -0.194 4.546 4.740 0.000 0.000 0.249 47 N C -0.330 175.303 175.510 0.204 0.000 1.107 47 N CA 0.660 53.791 53.050 0.136 0.000 0.707 47 N CB -1.083 37.445 38.487 0.067 0.000 1.054 47 N HN 0.464 nan 8.380 nan 0.000 0.555 48 A N -0.562 122.331 122.820 0.122 0.000 2.561 48 A HA 0.277 4.597 4.320 0.000 0.000 0.234 48 A C 0.723 178.334 177.584 0.045 0.000 1.055 48 A CA 0.247 52.330 52.037 0.076 0.000 0.756 48 A CB 0.479 19.498 19.000 0.031 0.000 0.986 48 A HN 0.328 nan 8.150 nan 0.000 0.505 49 V N 5.196 125.077 119.914 -0.056 0.000 2.326 49 V HA 0.004 4.124 4.120 0.000 0.000 0.249 49 V C 1.488 177.426 176.094 -0.260 0.000 1.114 49 V CA 0.793 62.914 62.300 -0.299 0.000 1.028 49 V CB -0.562 31.063 31.823 -0.331 0.000 1.170 49 V HN 0.804 nan 8.190 nan 0.000 0.494 50 I N 1.770 122.193 120.570 -0.245 0.000 3.001 50 I HA 0.387 4.557 4.170 0.000 0.000 0.268 50 I C 0.896 176.839 176.117 -0.289 0.000 1.267 50 I CA 0.855 62.058 61.300 -0.161 0.000 1.472 50 I CB -0.062 37.917 38.000 -0.035 0.000 1.089 50 I HN 0.574 nan 8.210 nan 0.000 0.468 51 G N -0.354 108.039 108.800 -0.678 0.000 2.442 51 G HA2 0.452 4.413 3.960 0.000 0.000 0.296 51 G HA3 0.452 4.413 3.960 0.000 0.000 0.296 51 G C -1.445 172.630 174.900 -1.375 0.000 1.564 51 G CA -0.148 44.257 45.100 -1.159 0.000 0.828 51 G HN 0.047 nan 8.290 nan 0.000 0.571 52 T N -0.747 113.310 114.554 -0.829 0.000 2.916 52 T HA 0.726 5.076 4.350 0.000 0.000 0.305 52 T C -1.252 173.382 174.700 -0.110 0.000 1.119 52 T CA -0.357 61.474 62.100 -0.449 0.000 1.008 52 T CB 2.160 70.862 68.868 -0.278 0.000 1.129 52 T HN 0.941 nan 8.240 nan 0.000 0.480 53 Q N 1.832 121.662 119.800 0.051 0.000 2.482 53 Q HA 0.683 5.023 4.340 0.000 0.000 0.286 53 Q C -2.094 173.896 176.000 -0.015 0.000 1.007 53 Q CA -0.603 55.255 55.803 0.092 0.000 0.801 53 Q CB 2.097 30.984 28.738 0.248 0.000 1.455 53 Q HN 0.538 nan 8.270 nan 0.000 0.398 54 V N 3.715 123.580 119.914 -0.081 0.000 2.459 54 V HA 0.659 4.779 4.120 0.000 0.000 0.295 54 V C -0.385 175.532 176.094 -0.294 0.000 1.029 54 V CA -0.416 61.773 62.300 -0.184 0.000 0.874 54 V CB 1.244 33.000 31.823 -0.113 0.000 0.985 54 V HN 0.740 nan 8.190 nan 0.000 0.438 55 L N 3.363 124.224 121.223 -0.604 0.000 2.250 55 L HA 0.680 5.020 4.340 0.000 0.000 0.252 55 L C -0.490 176.034 176.870 -0.577 0.000 1.054 55 L CA -0.799 53.665 54.840 -0.627 0.000 0.856 55 L CB 2.204 43.794 42.059 -0.781 0.000 1.443 55 L HN 0.523 nan 8.230 nan 0.000 0.427 56 N N -0.575 117.977 118.700 -0.245 0.000 2.314 56 N HA 0.152 4.892 4.740 0.000 0.000 0.294 56 N C 0.421 176.034 175.510 0.171 0.000 1.029 56 N CA -0.070 52.967 53.050 -0.022 0.000 0.845 56 N CB 2.162 40.634 38.487 -0.026 0.000 1.321 56 N HN 0.678 nan 8.380 nan 0.000 0.481 57 S N 1.832 117.688 115.700 0.260 0.000 2.474 57 S HA 0.081 4.551 4.470 0.000 0.000 0.235 57 S C 1.208 175.837 174.600 0.048 0.000 0.997 57 S CA 0.751 59.042 58.200 0.152 0.000 0.949 57 S CB -0.682 62.472 63.200 -0.077 0.000 0.766 57 S HN 1.048 nan 8.310 nan 0.000 0.517 58 G N 1.367 110.188 108.800 0.035 0.000 2.641 58 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 58 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 58 G C 0.798 175.695 174.900 -0.004 0.000 1.315 58 G CA 0.802 45.909 45.100 0.012 0.000 0.907 58 G HN 1.275 nan 8.290 nan 0.000 0.572 59 S N -0.840 114.857 115.700 -0.005 0.000 2.423 59 S HA -0.025 4.445 4.470 0.000 0.000 0.231 59 S C 2.533 177.124 174.600 -0.015 0.000 1.014 59 S CA 2.205 60.399 58.200 -0.009 0.000 0.965 59 S CB -0.376 62.820 63.200 -0.007 0.000 0.785 59 S HN 2.185 nan 8.310 nan 0.000 0.495 60 S N 0.889 116.579 115.700 -0.016 0.000 2.425 60 S HA 0.356 4.827 4.470 0.000 0.000 0.225 60 S C 1.925 176.502 174.600 -0.038 0.000 1.024 60 S CA 0.802 58.989 58.200 -0.022 0.000 0.951 60 S CB -1.030 62.159 63.200 -0.018 0.000 0.796 60 S HN 1.468 nan 8.310 nan 0.000 0.498 61 G N 1.465 110.234 108.800 -0.052 0.000 2.196 61 G HA2 -0.333 3.627 3.960 0.000 0.000 0.268 61 G HA3 -0.333 3.627 3.960 0.000 0.000 0.268 61 G C 0.024 174.853 174.900 -0.117 0.000 0.975 61 G CA 0.666 45.705 45.100 -0.102 0.000 0.648 61 G HN 0.735 nan 8.290 nan 0.000 0.538 62 K N 0.594 120.952 120.400 -0.070 0.000 2.285 62 K HA 0.515 4.835 4.320 0.000 0.000 0.286 62 K C -0.409 176.157 176.600 -0.057 0.000 1.072 62 K CA -0.373 55.879 56.287 -0.059 0.000 0.913 62 K CB 0.801 33.279 32.500 -0.036 0.000 1.067 62 K HN 0.043 nan 8.250 nan 0.000 0.479 63 V N 4.776 124.649 119.914 -0.068 0.000 2.487 63 V HA 0.294 4.414 4.120 0.000 0.000 0.298 63 V C -0.621 175.497 176.094 0.039 0.000 1.028 63 V CA -0.818 61.459 62.300 -0.039 0.000 0.860 63 V CB 1.579 33.264 31.823 -0.230 0.000 0.991 63 V HN 0.805 nan 8.190 nan 0.000 0.427 64 Q N 3.128 122.958 119.800 0.050 0.000 2.347 64 Q HA 0.734 5.075 4.340 0.000 0.000 0.271 64 Q C -1.968 174.084 176.000 0.086 0.000 1.064 64 Q CA -0.525 55.296 55.803 0.029 0.000 0.800 64 Q CB 2.564 31.292 28.738 -0.017 0.000 1.304 64 Q HN 0.562 nan 8.270 nan 0.000 0.438 65 V N 3.806 123.785 119.914 0.108 0.000 2.398 65 V HA 0.400 4.520 4.120 0.000 0.000 0.286 65 V C -0.587 175.556 176.094 0.082 0.000 1.026 65 V CA -0.514 61.869 62.300 0.138 0.000 0.868 65 V CB 1.587 33.553 31.823 0.239 0.000 0.982 65 V HN 0.815 nan 8.190 nan 0.000 0.443 66 Q N 2.915 122.755 119.800 0.067 0.000 2.365 66 Q HA 0.779 5.119 4.340 0.000 0.000 0.269 66 Q C -1.499 174.538 176.000 0.061 0.000 1.061 66 Q CA -0.743 55.090 55.803 0.050 0.000 0.816 66 Q CB 3.038 31.791 28.738 0.025 0.000 1.325 66 Q HN 0.561 nan 8.270 nan 0.000 0.446 67 V N 1.534 121.484 119.914 0.060 0.000 2.577 67 V HA 0.622 4.742 4.120 0.000 0.000 0.303 67 V C -0.670 175.449 176.094 0.042 0.000 1.042 67 V CA -0.588 61.749 62.300 0.063 0.000 0.872 67 V CB 1.753 33.625 31.823 0.081 0.000 0.998 67 V HN 0.907 nan 8.190 nan 0.000 0.423 68 S N 3.359 119.080 115.700 0.035 0.000 2.569 68 S HA 0.899 5.369 4.470 0.000 0.000 0.280 68 S C -1.232 173.381 174.600 0.022 0.000 1.111 68 S CA -0.800 57.414 58.200 0.023 0.000 0.887 68 S CB 2.242 65.452 63.200 0.017 0.000 1.095 68 S HN 0.473 nan 8.310 nan 0.000 0.476 69 V N 2.526 122.448 119.914 0.014 0.000 2.482 69 V HA 0.478 4.598 4.120 0.000 0.000 0.295 69 V C -0.580 175.519 176.094 0.008 0.000 1.026 69 V CA -0.887 61.420 62.300 0.012 0.000 0.856 69 V CB 0.992 32.819 31.823 0.006 0.000 1.001 69 V HN 1.033 nan 8.190 nan 0.000 0.424 70 N N 4.147 122.853 118.700 0.009 0.000 2.699 70 N HA -0.222 4.518 4.740 0.000 0.000 0.256 70 N C 1.241 176.754 175.510 0.005 0.000 0.993 70 N CA 1.781 54.835 53.050 0.007 0.000 0.759 70 N CB -0.897 37.593 38.487 0.005 0.000 0.906 70 N HN 1.532 nan 8.380 nan 0.000 0.541 71 G N -1.320 107.484 108.800 0.006 0.000 2.253 71 G HA2 -0.360 3.600 3.960 0.000 0.000 0.251 71 G HA3 -0.360 3.600 3.960 0.000 0.000 0.251 71 G C 0.085 174.988 174.900 0.005 0.000 0.998 71 G CA 0.473 45.576 45.100 0.005 0.000 0.621 71 G HN 0.571 nan 8.290 nan 0.000 0.524 72 R N 1.128 121.630 120.500 0.005 0.000 2.294 72 R HA 0.474 4.814 4.340 0.000 0.000 0.319 72 R C -2.816 173.488 176.300 0.007 0.000 0.984 72 R CA -1.910 54.193 56.100 0.004 0.000 0.861 72 R CB 1.358 31.659 30.300 0.002 0.000 1.104 72 R HN 0.098 nan 8.270 nan 0.000 0.451 73 P HA 0.026 nan 4.420 nan 0.000 0.267 73 P C -0.582 176.726 177.300 0.013 0.000 1.205 73 P CA 0.228 63.336 63.100 0.014 0.000 0.765 73 P CB 0.822 32.531 31.700 0.015 0.000 0.828 74 S N 1.477 117.188 115.700 0.017 0.000 2.617 74 S HA 0.133 4.603 4.470 0.000 0.000 0.269 74 S C 0.016 174.637 174.600 0.034 0.000 1.292 74 S CA -0.323 57.882 58.200 0.008 0.000 1.010 74 S CB 0.190 63.394 63.200 0.006 0.000 0.944 74 S HN 0.475 nan 8.310 nan 0.000 0.536 75 D N 1.209 121.631 120.400 0.036 0.000 2.351 75 D HA 0.284 4.925 4.640 0.000 0.000 0.251 75 D C -0.732 175.696 176.300 0.213 0.000 1.137 75 D CA 0.010 54.083 54.000 0.121 0.000 0.879 75 D CB 0.278 41.181 40.800 0.171 0.000 1.181 75 D HN 0.269 nan 8.370 nan 0.000 0.448 76 L N 3.506 124.837 121.223 0.179 0.000 2.334 76 L HA 0.592 4.933 4.340 0.000 0.000 0.275 76 L C -0.173 176.789 176.870 0.154 0.000 1.036 76 L CA -1.275 53.675 54.840 0.183 0.000 0.807 76 L CB 1.587 43.709 42.059 0.107 0.000 1.231 76 L HN 0.275 nan 8.230 nan 0.000 0.438 77 V N -0.567 119.435 119.914 0.147 0.000 2.823 77 V HA 0.969 5.089 4.120 0.000 0.000 0.312 77 V C -0.331 175.822 176.094 0.098 0.000 1.072 77 V CA -0.444 61.881 62.300 0.041 0.000 0.937 77 V CB 1.715 33.479 31.823 -0.098 0.000 1.013 77 V HN 0.914 nan 8.190 nan 0.000 0.430 78 S N 1.386 117.140 115.700 0.089 0.000 2.567 78 S HA 0.998 5.469 4.470 0.000 0.000 0.270 78 S C -0.656 174.056 174.600 0.187 0.000 1.152 78 S CA -0.195 58.121 58.200 0.193 0.000 0.835 78 S CB 1.436 64.771 63.200 0.224 0.000 1.115 78 S HN 2.633 nan 8.310 nan 0.000 0.459 79 A N 0.722 123.709 122.820 0.278 0.000 2.601 79 A HA 0.809 5.129 4.320 0.000 0.000 0.291 79 A C -1.645 176.093 177.584 0.256 0.000 1.075 79 A CA -0.694 51.482 52.037 0.232 0.000 0.671 79 A CB 1.638 20.704 19.000 0.110 0.000 1.277 79 A HN 0.980 nan 8.150 nan 0.000 0.417 80 Q N 0.442 120.361 119.800 0.199 0.000 2.337 80 Q HA 0.675 5.015 4.340 0.000 0.000 0.266 80 Q C -1.852 174.181 176.000 0.055 0.000 1.023 80 Q CA -0.625 55.240 55.803 0.104 0.000 0.829 80 Q CB 2.128 30.963 28.738 0.161 0.000 1.306 80 Q HN 1.100 nan 8.270 nan 0.000 0.449 81 V N 5.422 125.352 119.914 0.027 0.000 2.769 81 V HA 0.647 4.767 4.120 0.000 0.000 0.312 81 V C -1.302 174.794 176.094 0.004 0.000 1.061 81 V CA -0.652 61.664 62.300 0.028 0.000 0.931 81 V CB 1.910 33.748 31.823 0.026 0.000 1.010 81 V HN 0.818 nan 8.190 nan 0.000 0.433 82 I N 6.715 127.278 120.570 -0.013 0.000 2.447 82 I HA 0.449 4.619 4.170 0.000 0.000 0.287 82 I C -0.812 175.297 176.117 -0.014 0.000 1.023 82 I CA -0.501 60.763 61.300 -0.060 0.000 1.083 82 I CB 1.836 39.789 38.000 -0.077 0.000 1.245 82 I HN 0.366 nan 8.210 nan 0.000 0.434 83 L N 4.602 125.823 121.223 -0.003 0.000 2.325 83 L HA 0.373 4.714 4.340 0.000 0.000 0.278 83 L C 1.121 177.982 176.870 -0.014 0.000 1.023 83 L CA -0.564 54.285 54.840 0.015 0.000 0.811 83 L CB 1.617 43.720 42.059 0.073 0.000 1.249 83 L HN 0.734 nan 8.230 nan 0.000 0.431 84 T N 2.113 116.662 114.554 -0.008 0.000 3.799 84 T HA -0.271 4.079 4.350 0.000 0.000 0.358 84 T C 0.976 175.665 174.700 -0.019 0.000 0.759 84 T CA 1.260 63.353 62.100 -0.011 0.000 1.869 84 T CB -1.219 67.644 68.868 -0.008 0.000 1.837 84 T HN 0.898 nan 8.240 nan 0.000 0.762 85 N N -0.608 118.079 118.700 -0.023 0.000 2.708 85 N HA -0.212 4.529 4.740 0.000 0.000 0.251 85 N C 0.298 175.787 175.510 -0.035 0.000 1.123 85 N CA 2.354 55.391 53.050 -0.023 0.000 0.739 85 N CB -0.719 37.762 38.487 -0.009 0.000 1.113 85 N HN 0.938 nan 8.380 nan 0.000 0.561 86 E N -1.337 118.825 120.200 -0.065 0.000 2.783 86 E HA 0.261 4.611 4.350 0.000 0.000 0.205 86 E C -0.563 175.934 176.600 -0.173 0.000 0.955 86 E CA -0.056 56.296 56.400 -0.080 0.000 1.594 86 E CB -0.036 29.633 29.700 -0.051 0.000 1.686 86 E HN 0.217 nan 8.360 nan 0.000 0.902 87 L N 2.624 123.726 121.223 -0.202 0.000 2.257 87 L HA 0.526 4.866 4.340 0.000 0.000 0.290 87 L C -1.185 175.367 176.870 -0.529 0.000 1.044 87 L CA -0.186 54.447 54.840 -0.345 0.000 0.810 87 L CB 0.980 42.906 42.059 -0.222 0.000 1.193 87 L HN 0.071 nan 8.230 nan 0.000 0.425 88 N N 5.150 123.294 118.700 -0.927 0.000 2.399 88 N HA 0.455 5.196 4.740 0.000 0.000 0.295 88 N C -1.533 173.259 175.510 -1.197 0.000 1.048 88 N CA -0.270 52.079 53.050 -1.169 0.000 0.886 88 N CB 1.470 38.603 38.487 -2.255 0.000 1.185 88 N HN 0.366 nan 8.380 nan 0.000 0.487 89 F N 0.705 120.339 119.950 -0.527 0.000 2.518 89 F HA 0.498 5.026 4.527 0.002 0.000 0.323 89 F C 0.128 175.743 175.800 -0.308 0.000 1.129 89 F CA -0.932 56.874 58.000 -0.323 0.000 0.920 89 F CB 1.719 40.612 39.000 -0.178 0.000 1.160 89 F HN 0.339 nan 8.300 nan 0.000 0.440 90 A N 5.137 127.874 122.820 -0.139 0.000 2.287 90 A HA 0.846 5.166 4.320 0.000 0.000 0.317 90 A C -1.099 176.321 177.584 -0.273 0.000 1.220 90 A CA -0.543 51.194 52.037 -0.501 0.000 0.835 90 A CB 0.482 18.729 19.000 -1.254 0.000 1.180 90 A HN 0.797 nan 8.150 nan 0.000 0.500 91 L N 2.953 124.142 121.223 -0.057 0.000 2.322 91 L HA 0.688 5.028 4.340 0.000 0.000 0.281 91 L C -0.834 176.184 176.870 0.248 0.000 1.014 91 L CA -0.919 53.987 54.840 0.109 0.000 0.815 91 L CB 1.945 44.052 42.059 0.080 0.000 1.247 91 L HN 0.392 nan 8.230 nan 0.000 0.421 92 V N 1.554 121.615 119.914 0.246 0.000 2.638 92 V HA 0.742 4.862 4.120 0.000 0.000 0.306 92 V C 0.280 176.500 176.094 0.209 0.000 1.052 92 V CA -0.465 61.995 62.300 0.267 0.000 0.885 92 V CB 1.829 33.836 31.823 0.308 0.000 0.999 92 V HN 0.883 nan 8.190 nan 0.000 0.424 93 G N 2.405 111.324 108.800 0.199 0.000 2.511 93 G HA2 0.834 4.794 3.960 0.000 0.000 0.318 93 G HA3 0.834 4.794 3.960 0.000 0.000 0.318 93 G C -0.636 174.426 174.900 0.270 0.000 1.210 93 G CA -0.337 44.894 45.100 0.218 0.000 0.969 93 G HN 1.034 nan 8.290 nan 0.000 0.484 94 S N -0.844 114.997 115.700 0.235 0.000 2.550 94 S HA 0.655 5.125 4.470 0.000 0.000 0.270 94 S C -1.522 173.010 174.600 -0.114 0.000 1.145 94 S CA -0.881 57.404 58.200 0.141 0.000 0.852 94 S CB 2.515 65.775 63.200 0.100 0.000 1.119 94 S HN 0.686 nan 8.310 nan 0.000 0.465 95 E N 0.821 120.811 120.200 -0.351 0.000 2.218 95 E HA 0.476 4.826 4.350 0.000 0.000 0.263 95 E C -0.784 175.660 176.600 -0.260 0.000 0.879 95 E CA -0.556 55.504 56.400 -0.566 0.000 0.762 95 E CB 1.428 30.301 29.700 -1.377 0.000 1.166 95 E HN 0.702 nan 8.360 nan 0.000 0.415 96 D N 2.437 122.737 120.400 -0.167 0.000 2.398 96 D HA 0.266 4.906 4.640 0.000 0.000 0.210 96 D C 0.656 176.912 176.300 -0.075 0.000 1.094 96 D CA 0.108 54.056 54.000 -0.087 0.000 0.839 96 D CB 0.550 41.322 40.800 -0.048 0.000 0.963 96 D HN 0.401 nan 8.370 nan 0.000 0.506 97 G N -0.447 108.292 108.800 -0.101 0.000 3.039 97 G HA2 0.384 4.344 3.960 0.000 0.000 0.202 97 G HA3 0.384 4.344 3.960 0.000 0.000 0.202 97 G C 0.401 175.261 174.900 -0.066 0.000 1.151 97 G CA 0.082 45.142 45.100 -0.067 0.000 0.836 97 G HN 0.114 nan 8.290 nan 0.000 0.598 98 T N -2.028 112.499 114.554 -0.045 0.000 2.975 98 T HA 0.132 4.482 4.350 0.000 0.000 0.257 98 T C 1.164 175.855 174.700 -0.014 0.000 1.003 98 T CA 1.230 63.315 62.100 -0.024 0.000 0.932 98 T CB 0.390 69.252 68.868 -0.010 0.000 1.087 98 T HN 0.411 nan 8.240 nan 0.000 0.512 99 D N 1.592 121.978 120.400 -0.024 0.000 2.355 99 D HA -0.017 4.624 4.640 0.000 0.000 0.218 99 D C 0.293 176.604 176.300 0.018 0.000 1.004 99 D CA -0.046 53.952 54.000 -0.003 0.000 0.880 99 D CB -0.769 40.027 40.800 -0.006 0.000 0.911 99 D HN 0.221 nan 8.370 nan 0.000 0.528 100 N N 1.575 120.272 118.700 -0.005 0.000 2.721 100 N HA -0.167 4.573 4.740 0.000 0.000 0.249 100 N C 0.059 175.681 175.510 0.187 0.000 1.072 100 N CA 1.205 54.314 53.050 0.099 0.000 0.710 100 N CB -1.444 37.178 38.487 0.225 0.000 0.993 100 N HN 0.619 nan 8.380 nan 0.000 0.547 101 D N -1.439 118.998 120.400 0.062 0.000 2.323 101 D HA -0.115 4.526 4.640 0.000 0.000 0.209 101 D C 0.701 177.108 176.300 0.178 0.000 0.973 101 D CA 0.211 54.272 54.000 0.101 0.000 0.874 101 D CB -0.392 40.432 40.800 0.041 0.000 0.930 101 D HN 0.517 nan 8.370 nan 0.000 0.521 102 Y N 0.374 120.685 120.300 0.018 0.000 3.978 102 Y HA -0.298 4.252 4.550 0.000 0.000 0.219 102 Y C 0.746 176.665 175.900 0.031 0.000 1.153 102 Y CA 0.851 58.967 58.100 0.026 0.000 1.718 102 Y CB -2.357 36.118 38.460 0.025 0.000 1.541 102 Y HN 0.356 nan 8.280 nan 0.000 0.640 103 N N -1.816 116.931 118.700 0.078 0.000 2.187 103 N HA 0.038 4.778 4.740 0.000 0.000 0.212 103 N C 0.703 176.246 175.510 0.055 0.000 1.152 103 N CA 0.634 53.724 53.050 0.068 0.000 0.872 103 N CB 0.159 38.670 38.487 0.041 0.000 1.025 103 N HN 0.246 nan 8.380 nan 0.000 0.514 104 D N 1.002 121.417 120.400 0.024 0.000 2.117 104 D HA 0.011 4.651 4.640 0.000 0.000 0.198 104 D C 0.200 176.535 176.300 0.059 0.000 0.982 104 D CA 1.137 55.149 54.000 0.020 0.000 0.828 104 D CB 0.143 40.928 40.800 -0.024 0.000 0.967 104 D HN 0.477 nan 8.370 nan 0.000 0.464 105 A N 0.429 123.298 122.820 0.082 0.000 2.356 105 A HA 0.553 4.874 4.320 0.000 0.000 0.310 105 A C -0.799 176.885 177.584 0.166 0.000 1.075 105 A CA -0.541 51.574 52.037 0.129 0.000 0.746 105 A CB 2.011 21.085 19.000 0.123 0.000 1.221 105 A HN -0.080 nan 8.150 nan 0.000 0.443 106 V N 2.688 122.740 119.914 0.229 0.000 2.495 106 V HA 0.576 4.696 4.120 0.000 0.000 0.298 106 V C -0.496 175.811 176.094 0.355 0.000 1.031 106 V CA -0.466 61.990 62.300 0.260 0.000 0.871 106 V CB 1.665 33.608 31.823 0.199 0.000 0.988 106 V HN 0.685 nan 8.190 nan 0.000 0.432 107 V N 5.268 125.360 119.914 0.296 0.000 2.588 107 V HA 0.574 4.694 4.120 0.000 0.000 0.304 107 V C -0.513 175.748 176.094 0.280 0.000 1.042 107 V CA -0.603 61.872 62.300 0.291 0.000 0.877 107 V CB 2.127 34.111 31.823 0.268 0.000 0.996 107 V HN 0.583 nan 8.190 nan 0.000 0.425 108 V N 6.109 126.199 119.914 0.293 0.000 2.487 108 V HA 0.554 4.674 4.120 0.000 0.000 0.298 108 V C -0.373 175.865 176.094 0.240 0.000 1.028 108 V CA -0.406 62.053 62.300 0.265 0.000 0.860 108 V CB 1.945 33.967 31.823 0.332 0.000 0.991 108 V HN 0.698 nan 8.190 nan 0.000 0.427 109 I N 6.049 126.734 120.570 0.192 0.000 2.404 109 I HA 0.531 4.701 4.170 0.000 0.000 0.293 109 I C -0.505 175.747 176.117 0.225 0.000 0.992 109 I CA -0.407 61.035 61.300 0.237 0.000 1.149 109 I CB 1.871 39.950 38.000 0.133 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.379 125.239 118.700 0.267 0.000 2.235 110 N HA 0.523 5.263 4.740 0.000 0.000 0.293 110 N C -1.746 173.923 175.510 0.266 0.000 1.083 110 N CA -0.691 52.384 53.050 0.043 0.000 0.801 110 N CB 2.420 40.842 38.487 -0.107 0.000 1.559 110 N HN 0.749 nan 8.380 nan 0.000 0.472 111 W N -0.012 121.183 121.300 -0.175 0.000 3.066 111 W HA 0.675 5.336 4.660 0.002 0.000 0.330 111 W C -3.121 173.307 176.519 -0.151 0.000 1.253 111 W CA -1.591 55.700 57.345 -0.090 0.000 1.187 111 W CB 0.479 29.938 29.460 -0.002 0.000 1.434 111 W HN 0.291 nan 8.180 nan 0.000 0.572 112 P HA 0.330 nan 4.420 nan 0.000 0.276 112 P C -0.665 176.700 177.300 0.108 0.000 1.261 112 P CA -0.084 63.139 63.100 0.204 0.000 0.800 112 P CB 1.686 33.464 31.700 0.130 0.000 1.066 113 L N -0.650 120.640 121.223 0.112 0.000 2.335 113 L HA 0.746 5.087 4.340 0.000 0.000 0.268 113 L C 1.003 177.898 176.870 0.041 0.000 1.016 113 L CA -0.392 54.486 54.840 0.063 0.000 0.805 113 L CB 0.991 43.086 42.059 0.060 0.000 1.311 113 L HN 0.777 nan 8.230 nan 0.000 0.456 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.000 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