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 2zjq_1_K DATA FIRST_RESID 3 DATA SEQUENCE HGKAGRKLNR NSSARVALAR AQATALLREG RIQTTLTKAK ELRPFVEQLI DATA SEQUENCE TTAKGGDLHS RRLVAQDIHD KDVVRKVMDE VAPKYAERPG GYTRILRVGT DATA SEQUENCE RRGDGVTMAL IEL 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.328 175.328 0.001 0.000 0.993 3 H CA 0.000 56.048 56.048 0.000 0.000 1.023 3 H CB 0.000 29.762 29.762 0.001 0.000 1.292 4 G N 1.493 110.219 108.800 -0.122 0.000 4.341 4 G HA2 0.185 4.145 3.960 0.000 0.000 0.251 4 G HA3 0.185 4.145 3.960 0.000 0.000 0.251 4 G C -0.686 174.117 174.900 -0.162 0.000 1.036 4 G CA -0.430 44.608 45.100 -0.103 0.000 0.708 4 G HN 0.295 nan 8.290 nan 0.000 0.510 5 K N 0.916 121.235 120.400 -0.135 0.000 2.827 5 K HA 0.493 4.813 4.320 0.000 0.000 0.222 5 K C 1.554 178.126 176.600 -0.046 0.000 1.114 5 K CA 0.064 56.285 56.287 -0.109 0.000 1.206 5 K CB 1.180 33.635 32.500 -0.074 0.000 1.035 5 K HN 0.356 nan 8.250 nan 0.000 0.464 6 A N 1.447 124.244 122.820 -0.039 0.000 3.187 6 A HA 0.509 4.829 4.320 0.000 0.000 0.172 6 A C 0.904 178.477 177.584 -0.018 0.000 1.530 6 A CA 0.748 52.773 52.037 -0.020 0.000 0.741 6 A CB -0.425 18.566 19.000 -0.016 0.000 1.079 6 A HN 0.399 nan 8.150 nan 0.000 0.486 7 G N -1.470 107.321 108.800 -0.016 0.000 2.315 7 G HA2 0.479 4.439 3.960 0.000 0.000 0.197 7 G HA3 0.479 4.439 3.960 0.000 0.000 0.197 7 G C -0.771 174.127 174.900 -0.004 0.000 2.750 7 G CA -0.354 44.739 45.100 -0.011 0.000 0.960 7 G HN 0.708 nan 8.290 nan 0.000 0.557 8 R N -0.423 120.074 120.500 -0.005 0.000 3.110 8 R HA 0.324 4.664 4.340 0.000 0.000 0.287 8 R C -1.179 175.116 176.300 -0.008 0.000 0.969 8 R CA -0.656 55.444 56.100 -0.001 0.000 0.828 8 R CB 0.644 30.946 30.300 0.004 0.000 1.354 8 R HN 0.506 nan 8.270 nan 0.000 0.524 9 K N 0.927 121.322 120.400 -0.009 0.000 2.426 9 K HA 0.744 5.064 4.320 0.000 0.000 0.251 9 K C -0.485 176.104 176.600 -0.019 0.000 0.941 9 K CA -0.725 55.553 56.287 -0.015 0.000 0.808 9 K CB 2.422 34.911 32.500 -0.018 0.000 1.265 9 K HN 0.309 nan 8.250 nan 0.000 0.432 10 L N 0.861 122.072 121.223 -0.019 0.000 2.205 10 L HA 0.474 4.814 4.340 0.000 0.000 0.242 10 L C 0.137 176.993 176.870 -0.022 0.000 1.115 10 L CA -0.579 54.248 54.840 -0.021 0.000 0.987 10 L CB 1.734 43.783 42.059 -0.017 0.000 1.568 10 L HN 0.951 nan 8.230 nan 0.000 0.450 11 N N -1.696 116.991 118.700 -0.022 0.000 2.226 11 N HA -0.033 4.707 4.740 0.000 0.000 0.244 11 N C -0.492 175.005 175.510 -0.021 0.000 1.449 11 N CA -0.297 52.741 53.050 -0.021 0.000 1.568 11 N CB 0.529 39.002 38.487 -0.023 0.000 1.272 11 N HN 0.469 nan 8.380 nan 0.000 0.782 12 R N 1.121 121.607 120.500 -0.023 0.000 3.212 12 R HA 0.435 4.775 4.340 0.000 0.000 0.240 12 R C 0.480 176.769 176.300 -0.019 0.000 1.470 12 R CA -0.627 55.460 56.100 -0.023 0.000 1.041 12 R CB 0.332 30.614 30.300 -0.029 0.000 1.494 12 R HN 0.078 nan 8.270 nan 0.000 0.502 13 N N 0.158 118.846 118.700 -0.018 0.000 2.254 13 N HA -0.047 4.693 4.740 0.000 0.000 0.252 13 N C 0.811 176.312 175.510 -0.014 0.000 1.311 13 N CA 0.406 53.447 53.050 -0.014 0.000 0.931 13 N CB -0.134 38.345 38.487 -0.013 0.000 1.088 13 N HN 0.514 nan 8.380 nan 0.000 0.421 14 S N -0.760 114.933 115.700 -0.012 0.000 2.807 14 S HA -0.021 4.449 4.470 0.000 0.000 0.247 14 S C 2.049 176.643 174.600 -0.011 0.000 1.078 14 S CA 0.382 58.576 58.200 -0.009 0.000 0.867 14 S CB -0.755 62.443 63.200 -0.003 0.000 0.797 14 S HN 0.635 nan 8.310 nan 0.000 0.515 15 S N 2.068 117.761 115.700 -0.011 0.000 2.507 15 S HA 0.257 4.727 4.470 0.000 0.000 0.235 15 S C 1.710 176.294 174.600 -0.025 0.000 0.988 15 S CA 0.603 58.795 58.200 -0.013 0.000 0.944 15 S CB -0.483 62.710 63.200 -0.012 0.000 0.762 15 S HN 0.751 nan 8.310 nan 0.000 0.526 16 A N 2.246 125.049 122.820 -0.029 0.000 1.862 16 A HA 0.348 4.668 4.320 0.000 0.000 0.211 16 A C 2.071 179.624 177.584 -0.053 0.000 1.220 16 A CA 0.582 52.595 52.037 -0.041 0.000 0.616 16 A CB -0.653 18.325 19.000 -0.036 0.000 0.878 16 A HN 0.417 nan 8.150 nan 0.000 0.453 17 R N -0.065 120.407 120.500 -0.046 0.000 2.447 17 R HA -0.010 4.330 4.340 0.000 0.000 0.215 17 R C 0.999 177.256 176.300 -0.073 0.000 1.130 17 R CA 1.066 57.131 56.100 -0.058 0.000 1.075 17 R CB -0.897 29.378 30.300 -0.041 0.000 0.824 17 R HN 0.334 nan 8.270 nan 0.000 0.484 18 V N -1.812 118.064 119.914 -0.063 0.000 3.307 18 V HA 0.191 4.311 4.120 0.000 0.000 0.244 18 V C 1.758 177.799 176.094 -0.088 0.000 1.196 18 V CA 0.985 63.251 62.300 -0.057 0.000 1.132 18 V CB 0.516 32.333 31.823 -0.010 0.000 0.875 18 V HN 0.365 nan 8.190 nan 0.000 0.468 19 A N -0.011 122.759 122.820 -0.084 0.000 1.872 19 A HA -0.087 4.232 4.320 0.000 0.000 0.214 19 A C 1.988 179.497 177.584 -0.124 0.000 1.187 19 A CA 1.766 53.744 52.037 -0.098 0.000 0.614 19 A CB -0.489 18.461 19.000 -0.083 0.000 0.826 19 A HN 0.383 nan 8.150 nan 0.000 0.442 20 L N 0.117 121.267 121.223 -0.122 0.000 1.915 20 L HA -0.148 4.192 4.340 0.000 0.000 0.225 20 L C 2.671 179.412 176.870 -0.215 0.000 1.084 20 L CA 2.691 57.448 54.840 -0.137 0.000 0.788 20 L CB -1.171 40.817 42.059 -0.119 0.000 0.892 20 L HN 0.397 nan 8.230 nan 0.000 0.434 21 A N -0.875 121.763 122.820 -0.303 0.000 2.082 21 A HA -0.341 3.979 4.320 0.000 0.000 0.224 21 A C 2.364 179.523 177.584 -0.708 0.000 1.179 21 A CA 2.549 54.237 52.037 -0.583 0.000 0.670 21 A CB -0.787 17.744 19.000 -0.781 0.000 0.817 21 A HN 0.659 nan 8.150 nan 0.000 0.475 22 R N -1.490 118.783 120.500 -0.379 0.000 2.112 22 R HA 0.171 4.511 4.340 0.000 0.000 0.216 22 R C 2.590 178.835 176.300 -0.091 0.000 1.080 22 R CA 0.863 56.873 56.100 -0.151 0.000 0.996 22 R CB -0.365 29.921 30.300 -0.024 0.000 0.902 22 R HN 0.491 nan 8.270 nan 0.000 0.449 23 A N 1.380 124.130 122.820 -0.117 0.000 1.908 23 A HA -0.222 4.098 4.320 0.000 0.000 0.218 23 A C 1.974 179.518 177.584 -0.067 0.000 1.181 23 A CA 1.353 53.342 52.037 -0.080 0.000 0.627 23 A CB -0.301 18.648 19.000 -0.085 0.000 0.818 23 A HN 0.320 nan 8.150 nan 0.000 0.445 24 Q N -0.979 118.761 119.800 -0.099 0.000 2.163 24 Q HA 0.129 4.469 4.340 0.000 0.000 0.198 24 Q C 2.438 178.414 176.000 -0.040 0.000 0.954 24 Q CA 0.727 56.487 55.803 -0.072 0.000 0.851 24 Q CB -0.315 28.367 28.738 -0.094 0.000 0.928 24 Q HN 0.643 nan 8.270 nan 0.000 0.459 25 A N 1.196 123.984 122.820 -0.053 0.000 1.869 25 A HA -0.268 4.052 4.320 0.000 0.000 0.218 25 A C 2.261 179.895 177.584 0.083 0.000 1.203 25 A CA 2.268 54.354 52.037 0.082 0.000 0.638 25 A CB -1.288 17.865 19.000 0.255 0.000 0.831 25 A HN 0.328 nan 8.150 nan 0.000 0.450 26 T N 0.239 114.833 114.554 0.067 0.000 2.529 26 T HA -0.132 4.218 4.350 0.000 0.000 0.261 26 T C 2.225 176.947 174.700 0.037 0.000 1.110 26 T CA 2.602 64.738 62.100 0.059 0.000 1.192 26 T CB -0.951 67.947 68.868 0.050 0.000 0.864 26 T HN 0.803 nan 8.240 nan 0.000 0.407 27 A N 1.451 124.281 122.820 0.017 0.000 1.893 27 A HA -0.242 4.078 4.320 0.000 0.000 0.222 27 A C 2.319 179.909 177.584 0.011 0.000 1.309 27 A CA 2.433 54.476 52.037 0.009 0.000 0.681 27 A CB -1.394 17.603 19.000 -0.004 0.000 0.842 27 A HN 0.540 nan 8.150 nan 0.000 0.468 28 L N -0.617 120.611 121.223 0.008 0.000 2.021 28 L HA -0.220 4.120 4.340 0.000 0.000 0.215 28 L C 2.475 179.355 176.870 0.018 0.000 1.074 28 L CA 1.927 56.769 54.840 0.004 0.000 0.760 28 L CB -0.252 41.806 42.059 -0.001 0.000 0.889 28 L HN 0.527 nan 8.230 nan 0.000 0.433 29 L N -0.709 120.535 121.223 0.035 0.000 2.201 29 L HA -0.192 4.148 4.340 0.000 0.000 0.212 29 L C 2.593 179.486 176.870 0.038 0.000 1.105 29 L CA 1.090 55.958 54.840 0.046 0.000 0.775 29 L CB -0.543 41.551 42.059 0.059 0.000 0.913 29 L HN 0.358 nan 8.230 nan 0.000 0.440 30 R N -0.036 120.482 120.500 0.030 0.000 2.246 30 R HA -0.022 4.318 4.340 0.000 0.000 0.199 30 R C 1.536 177.848 176.300 0.019 0.000 0.984 30 R CA 0.600 56.715 56.100 0.024 0.000 1.015 30 R CB 0.405 30.718 30.300 0.022 0.000 0.930 30 R HN 0.321 nan 8.270 nan 0.000 0.475 31 E N -1.691 118.519 120.200 0.017 0.000 2.508 31 E HA 0.168 4.518 4.350 0.000 0.000 0.217 31 E C 0.951 177.559 176.600 0.014 0.000 0.896 31 E CA 0.593 57.001 56.400 0.013 0.000 1.118 31 E CB 1.327 31.031 29.700 0.007 0.000 1.133 31 E HN 0.417 nan 8.360 nan 0.000 0.526 32 G N 2.656 111.465 108.800 0.015 0.000 2.347 32 G HA2 -0.327 3.633 3.960 0.000 0.000 0.247 32 G HA3 -0.327 3.633 3.960 0.000 0.000 0.247 32 G C 0.572 175.468 174.900 -0.007 0.000 1.037 32 G CA 0.680 45.788 45.100 0.013 0.000 0.622 32 G HN 0.267 nan 8.290 nan 0.000 0.521 33 R N 0.090 120.588 120.500 -0.005 0.000 2.561 33 R HA 0.620 4.960 4.340 0.000 0.000 0.266 33 R C -1.178 175.117 176.300 -0.009 0.000 1.091 33 R CA -0.473 55.620 56.100 -0.012 0.000 0.927 33 R CB 1.096 31.394 30.300 -0.003 0.000 1.240 33 R HN 0.882 nan 8.270 nan 0.000 0.449 34 I N 0.033 120.595 120.570 -0.014 0.000 2.913 34 I HA 0.475 4.645 4.170 0.000 0.000 0.302 34 I C -1.153 174.955 176.117 -0.015 0.000 1.246 34 I CA -1.127 60.165 61.300 -0.013 0.000 1.010 34 I CB 2.441 40.432 38.000 -0.015 0.000 1.259 34 I HN 0.699 nan 8.210 nan 0.000 0.434 35 Q N 2.400 122.192 119.800 -0.013 0.000 2.297 35 Q HA 0.869 5.209 4.340 0.000 0.000 0.268 35 Q C -0.818 175.172 176.000 -0.017 0.000 1.045 35 Q CA -0.603 55.192 55.803 -0.014 0.000 0.861 35 Q CB 2.505 31.237 28.738 -0.010 0.000 1.344 35 Q HN 0.844 nan 8.270 nan 0.000 0.452 36 T N -0.477 114.066 114.554 -0.018 0.000 2.700 36 T HA 0.281 4.631 4.350 0.000 0.000 0.307 36 T C -1.007 173.681 174.700 -0.020 0.000 1.580 36 T CA -0.055 62.033 62.100 -0.021 0.000 0.992 36 T CB 1.177 70.028 68.868 -0.027 0.000 1.577 36 T HN 0.951 nan 8.240 nan 0.000 0.496 37 T N 2.088 116.629 114.554 -0.021 0.000 2.946 37 T HA 0.159 4.509 4.350 0.000 0.000 0.312 37 T C 1.611 176.300 174.700 -0.019 0.000 1.066 37 T CA 0.236 62.324 62.100 -0.019 0.000 1.138 37 T CB 0.414 69.269 68.868 -0.021 0.000 1.014 37 T HN 0.652 nan 8.240 nan 0.000 0.544 38 L N 3.946 125.159 121.223 -0.016 0.000 1.997 38 L HA -0.093 4.247 4.340 0.000 0.000 0.216 38 L C 2.599 179.459 176.870 -0.017 0.000 1.074 38 L CA 2.628 57.459 54.840 -0.015 0.000 0.763 38 L CB -1.678 40.374 42.059 -0.012 0.000 0.890 38 L HN 0.979 nan 8.230 nan 0.000 0.434 39 T N -0.092 114.451 114.554 -0.018 0.000 2.708 39 T HA -0.206 4.144 4.350 0.000 0.000 0.266 39 T C 1.802 176.487 174.700 -0.025 0.000 1.037 39 T CA 1.881 63.969 62.100 -0.019 0.000 1.146 39 T CB -0.248 68.609 68.868 -0.019 0.000 0.865 39 T HN 0.397 nan 8.240 nan 0.000 0.435 40 K N 1.124 121.506 120.400 -0.030 0.000 2.281 40 K HA -0.018 4.302 4.320 0.000 0.000 0.203 40 K C 2.471 179.047 176.600 -0.040 0.000 1.046 40 K CA 0.964 57.227 56.287 -0.040 0.000 0.938 40 K CB -0.218 32.256 32.500 -0.044 0.000 0.737 40 K HN 0.315 nan 8.250 nan 0.000 0.458 41 A N 2.117 124.918 122.820 -0.031 0.000 1.832 41 A HA -0.160 4.160 4.320 0.000 0.000 0.214 41 A C 1.850 179.420 177.584 -0.023 0.000 1.204 41 A CA 1.264 53.283 52.037 -0.029 0.000 0.606 41 A CB -0.350 18.636 19.000 -0.024 0.000 0.849 41 A HN 0.133 nan 8.150 nan 0.000 0.445 42 K N -0.335 120.054 120.400 -0.018 0.000 2.127 42 K HA -0.277 4.043 4.320 0.000 0.000 0.212 42 K C 2.135 178.729 176.600 -0.010 0.000 1.050 42 K CA 1.800 58.079 56.287 -0.013 0.000 0.929 42 K CB -0.234 32.259 32.500 -0.012 0.000 0.715 42 K HN 0.639 nan 8.250 nan 0.000 0.457 43 E N 1.453 121.642 120.200 -0.018 0.000 2.017 43 E HA -0.211 4.139 4.350 0.000 0.000 0.193 43 E C 2.103 178.697 176.600 -0.010 0.000 0.997 43 E CA 1.105 57.494 56.400 -0.018 0.000 0.804 43 E CB -0.212 29.465 29.700 -0.038 0.000 0.757 43 E HN 0.161 nan 8.360 nan 0.000 0.448 44 L N 2.017 123.220 121.223 -0.032 0.000 2.021 44 L HA -0.252 4.088 4.340 0.000 0.000 0.215 44 L C 2.739 179.636 176.870 0.045 0.000 1.074 44 L CA 2.513 57.336 54.840 -0.028 0.000 0.760 44 L CB -0.955 41.076 42.059 -0.047 0.000 0.889 44 L HN 0.165 nan 8.230 nan 0.000 0.433 45 R N 0.303 120.817 120.500 0.023 0.000 2.249 45 R HA -0.231 4.109 4.340 0.000 0.000 0.229 45 R C -0.514 175.814 176.300 0.048 0.000 1.104 45 R CA 3.237 59.349 56.100 0.020 0.000 0.876 45 R CB -1.845 28.456 30.300 0.000 0.000 0.871 45 R HN 0.412 nan 8.270 nan 0.000 0.426 46 P HA -0.211 nan 4.420 nan 0.000 0.218 46 P C 1.409 178.761 177.300 0.087 0.000 1.148 46 P CA 1.547 64.675 63.100 0.048 0.000 0.822 46 P CB -0.343 31.382 31.700 0.042 0.000 0.784 47 F N 0.717 120.651 119.950 -0.027 0.000 2.186 47 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 47 F C 2.221 178.006 175.800 -0.024 0.000 1.090 47 F CA 0.889 58.876 58.000 -0.021 0.000 1.307 47 F CB -0.512 38.478 39.000 -0.017 0.000 1.019 47 F HN -0.250 nan 8.300 nan 0.000 0.489 48 V N 0.614 120.712 119.914 0.308 0.000 2.488 48 V HA -0.184 3.936 4.120 0.000 0.000 0.246 48 V C 2.017 178.096 176.094 -0.024 0.000 1.046 48 V CA 2.182 64.579 62.300 0.161 0.000 1.053 48 V CB -0.346 31.565 31.823 0.147 0.000 0.679 48 V HN 0.439 nan 8.190 nan 0.000 0.458 49 E N -0.410 119.771 120.200 -0.032 0.000 2.023 49 E HA -0.294 4.056 4.350 0.000 0.000 0.196 49 E C 2.246 178.790 176.600 -0.092 0.000 1.003 49 E CA 1.862 58.218 56.400 -0.073 0.000 0.809 49 E CB -0.287 29.376 29.700 -0.062 0.000 0.755 49 E HN 0.683 nan 8.360 nan 0.000 0.449 50 Q N 0.388 120.123 119.800 -0.108 0.000 2.029 50 Q HA -0.238 4.102 4.340 0.000 0.000 0.209 50 Q C 2.404 178.302 176.000 -0.170 0.000 0.999 50 Q CA 1.468 57.191 55.803 -0.133 0.000 0.857 50 Q CB -0.396 28.242 28.738 -0.168 0.000 0.926 50 Q HN 0.177 nan 8.270 nan 0.000 0.415 51 L N 1.528 122.585 121.223 -0.277 0.000 2.051 51 L HA -0.211 4.129 4.340 0.000 0.000 0.214 51 L C 2.183 178.980 176.870 -0.121 0.000 1.076 51 L CA 1.727 56.408 54.840 -0.264 0.000 0.758 51 L CB -0.781 41.046 42.059 -0.386 0.000 0.890 51 L HN 0.436 nan 8.230 nan 0.000 0.433 52 I N -3.884 116.640 120.570 -0.077 0.000 2.315 52 I HA -0.196 3.974 4.170 0.000 0.000 0.248 52 I C 1.906 178.019 176.117 -0.006 0.000 1.117 52 I CA 1.796 63.089 61.300 -0.013 0.000 1.404 52 I CB -1.207 36.794 38.000 0.001 0.000 1.071 52 I HN 0.154 nan 8.210 nan 0.000 0.419 53 T N 0.539 115.071 114.554 -0.035 0.000 3.007 53 T HA -0.084 4.266 4.350 0.000 0.000 0.270 53 T C 1.747 176.432 174.700 -0.026 0.000 1.107 53 T CA 1.749 63.836 62.100 -0.021 0.000 1.118 53 T CB -0.479 68.368 68.868 -0.034 0.000 0.889 53 T HN 0.478 nan 8.240 nan 0.000 0.506 54 T N 1.923 116.446 114.554 -0.050 0.000 2.732 54 T HA 0.079 4.429 4.350 0.000 0.000 0.261 54 T C 2.499 177.180 174.700 -0.032 0.000 1.040 54 T CA 1.020 63.087 62.100 -0.056 0.000 1.145 54 T CB -0.546 68.266 68.868 -0.093 0.000 0.866 54 T HN 0.429 nan 8.240 nan 0.000 0.427 55 A N 1.430 124.237 122.820 -0.023 0.000 1.986 55 A HA -0.123 4.197 4.320 0.000 0.000 0.220 55 A C 1.866 179.458 177.584 0.014 0.000 1.171 55 A CA 1.469 53.505 52.037 -0.003 0.000 0.640 55 A CB -0.595 18.412 19.000 0.013 0.000 0.811 55 A HN 0.446 nan 8.150 nan 0.000 0.451 56 K N 0.120 120.534 120.400 0.024 0.000 3.156 56 K HA 0.030 4.350 4.320 0.000 0.000 0.276 56 K C 1.022 177.637 176.600 0.024 0.000 0.852 56 K CA 0.471 56.779 56.287 0.035 0.000 1.083 56 K CB -0.704 31.824 32.500 0.047 0.000 1.018 56 K HN 0.440 nan 8.250 nan 0.000 0.444 57 G N -1.500 107.311 108.800 0.018 0.000 2.649 57 G HA2 0.133 4.093 3.960 0.000 0.000 0.199 57 G HA3 0.133 4.093 3.960 0.000 0.000 0.199 57 G C 0.901 175.814 174.900 0.021 0.000 1.085 57 G CA 0.341 45.453 45.100 0.020 0.000 0.804 57 G HN 0.430 nan 8.290 nan 0.000 0.671 58 G N 1.135 109.945 108.800 0.018 0.000 2.328 58 G HA2 -0.322 3.638 3.960 0.000 0.000 0.256 58 G HA3 -0.322 3.638 3.960 0.000 0.000 0.256 58 G C 0.345 175.256 174.900 0.019 0.000 1.014 58 G CA 0.709 45.819 45.100 0.016 0.000 0.620 58 G HN 0.851 nan 8.290 nan 0.000 0.530 59 D N 1.281 121.699 120.400 0.029 0.000 2.304 59 D HA 0.413 5.053 4.640 0.000 0.000 0.247 59 D C 1.641 177.971 176.300 0.051 0.000 1.089 59 D CA -0.220 53.802 54.000 0.038 0.000 0.910 59 D CB 1.361 42.187 40.800 0.045 0.000 1.199 59 D HN 0.316 nan 8.370 nan 0.000 0.426 60 L N 1.834 123.086 121.223 0.048 0.000 1.997 60 L HA -0.350 3.990 4.340 0.000 0.000 0.227 60 L C 2.184 179.107 176.870 0.089 0.000 1.087 60 L CA 2.406 57.278 54.840 0.053 0.000 0.797 60 L CB -1.232 40.857 42.059 0.049 0.000 0.902 60 L HN 0.714 nan 8.230 nan 0.000 0.441 61 H N -0.424 118.640 119.070 -0.010 0.000 2.314 61 H HA -0.243 4.313 4.556 0.000 0.000 0.288 61 H C 2.422 177.741 175.328 -0.015 0.000 1.091 61 H CA 2.428 58.469 56.048 -0.012 0.000 1.155 61 H CB -0.861 28.894 29.762 -0.011 0.000 1.362 61 H HN 0.519 nan 8.280 nan 0.000 0.530 62 S N -0.174 115.546 115.700 0.033 0.000 2.380 62 S HA -0.282 4.188 4.470 0.000 0.000 0.229 62 S C 2.200 176.762 174.600 -0.063 0.000 1.043 62 S CA 1.648 59.813 58.200 -0.057 0.000 1.038 62 S CB -0.370 62.828 63.200 -0.004 0.000 0.872 62 S HN 0.512 nan 8.310 nan 0.000 0.456 63 R N 1.067 121.552 120.500 -0.024 0.000 2.083 63 R HA -0.048 4.292 4.340 0.000 0.000 0.237 63 R C 2.276 178.546 176.300 -0.050 0.000 1.137 63 R CA 1.493 57.577 56.100 -0.026 0.000 0.951 63 R CB -0.160 30.137 30.300 -0.005 0.000 0.851 63 R HN 0.280 nan 8.270 nan 0.000 0.434 64 R N 0.136 120.601 120.500 -0.058 0.000 2.189 64 R HA 0.023 4.363 4.340 0.000 0.000 0.218 64 R C 2.248 178.473 176.300 -0.124 0.000 1.074 64 R CA 0.791 56.846 56.100 -0.075 0.000 0.991 64 R CB -0.056 30.223 30.300 -0.036 0.000 0.883 64 R HN 0.312 nan 8.270 nan 0.000 0.457 65 L N -0.102 121.010 121.223 -0.183 0.000 2.109 65 L HA -0.107 4.233 4.340 0.000 0.000 0.207 65 L C 2.156 178.951 176.870 -0.125 0.000 1.086 65 L CA 0.896 55.623 54.840 -0.189 0.000 0.760 65 L CB -0.258 41.656 42.059 -0.242 0.000 0.910 65 L HN 0.046 nan 8.230 nan 0.000 0.437 66 V N 0.259 120.110 119.914 -0.105 0.000 2.270 66 V HA -0.234 3.886 4.120 0.000 0.000 0.245 66 V C 2.773 178.826 176.094 -0.067 0.000 1.043 66 V CA 1.605 63.860 62.300 -0.074 0.000 1.014 66 V CB -0.938 30.853 31.823 -0.052 0.000 0.645 66 V HN 0.466 nan 8.190 nan 0.000 0.447 67 A N -0.783 121.988 122.820 -0.081 0.000 2.104 67 A HA -0.362 3.958 4.320 0.000 0.000 0.223 67 A C 2.153 179.621 177.584 -0.194 0.000 1.164 67 A CA 2.261 54.229 52.037 -0.115 0.000 0.659 67 A CB -0.569 18.366 19.000 -0.108 0.000 0.808 67 A HN 0.687 nan 8.150 nan 0.000 0.465 68 Q N -0.812 118.905 119.800 -0.137 0.000 2.119 68 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 68 Q C 0.151 176.135 176.000 -0.027 0.000 0.972 68 Q CA 1.230 56.958 55.803 -0.126 0.000 0.847 68 Q CB 0.030 28.736 28.738 -0.053 0.000 0.903 68 Q HN 0.637 nan 8.270 nan 0.000 0.433 69 D N -0.286 120.141 120.400 0.045 0.000 2.755 69 D HA 0.214 4.854 4.640 0.000 0.000 0.257 69 D C -0.350 176.087 176.300 0.228 0.000 1.291 69 D CA 0.194 54.321 54.000 0.213 0.000 0.836 69 D CB 0.892 41.824 40.800 0.220 0.000 1.059 69 D HN 0.097 nan 8.370 nan 0.000 0.486 70 I N 1.140 121.823 120.570 0.188 0.000 2.574 70 I HA -0.017 4.153 4.170 0.000 0.000 0.263 70 I C -0.165 176.033 176.117 0.135 0.000 1.292 70 I CA -0.286 61.117 61.300 0.171 0.000 1.079 70 I CB 0.739 38.785 38.000 0.076 0.000 1.388 70 I HN -0.090 nan 8.210 nan 0.000 0.485 71 H N 1.163 120.249 119.070 0.027 0.000 2.543 71 H HA 0.113 4.669 4.556 0.000 0.000 0.269 71 H C 0.308 175.644 175.328 0.014 0.000 1.005 71 H CA 0.279 56.338 56.048 0.018 0.000 1.146 71 H CB -0.006 29.765 29.762 0.015 0.000 1.353 71 H HN 0.349 nan 8.280 nan 0.000 0.595 72 D N 0.765 121.235 120.400 0.116 0.000 2.427 72 D HA 0.069 4.709 4.640 0.000 0.000 0.226 72 D C 0.669 176.993 176.300 0.041 0.000 1.076 72 D CA -0.339 53.701 54.000 0.067 0.000 0.849 72 D CB 0.671 41.504 40.800 0.055 0.000 1.052 72 D HN 0.078 nan 8.370 nan 0.000 0.515 73 K N 2.457 122.873 120.400 0.028 0.000 2.071 73 K HA -0.237 4.083 4.320 0.000 0.000 0.217 73 K C 0.901 177.509 176.600 0.015 0.000 1.054 73 K CA 1.552 57.847 56.287 0.014 0.000 0.937 73 K CB -0.001 32.506 32.500 0.011 0.000 0.719 73 K HN 0.497 nan 8.250 nan 0.000 0.454 74 D N 0.898 121.308 120.400 0.018 0.000 2.095 74 D HA -0.151 4.489 4.640 0.000 0.000 0.192 74 D C 2.241 178.552 176.300 0.019 0.000 0.990 74 D CA 1.569 55.579 54.000 0.016 0.000 0.836 74 D CB -0.754 40.056 40.800 0.016 0.000 0.979 74 D HN 0.002 nan 8.370 nan 0.000 0.447 75 V N 1.457 121.386 119.914 0.026 0.000 2.277 75 V HA -0.265 3.855 4.120 0.000 0.000 0.253 75 V C 2.652 178.764 176.094 0.029 0.000 1.067 75 V CA 1.917 64.235 62.300 0.031 0.000 1.047 75 V CB -1.042 30.805 31.823 0.040 0.000 0.649 75 V HN 0.079 nan 8.190 nan 0.000 0.447 76 V N -0.168 119.761 119.914 0.025 0.000 2.392 76 V HA -0.308 3.812 4.120 0.000 0.000 0.249 76 V C 2.702 178.804 176.094 0.013 0.000 1.059 76 V CA 2.486 64.797 62.300 0.017 0.000 1.051 76 V CB -0.493 31.332 31.823 0.003 0.000 0.658 76 V HN 0.497 nan 8.190 nan 0.000 0.455 77 R N -0.384 120.122 120.500 0.011 0.000 2.075 77 R HA -0.149 4.191 4.340 0.000 0.000 0.232 77 R C 2.496 178.802 176.300 0.011 0.000 1.126 77 R CA 1.856 57.961 56.100 0.008 0.000 0.963 77 R CB -0.392 29.912 30.300 0.007 0.000 0.858 77 R HN 0.539 nan 8.270 nan 0.000 0.435 78 K N 0.653 121.062 120.400 0.015 0.000 1.991 78 K HA -0.174 4.146 4.320 0.000 0.000 0.212 78 K C 2.017 178.629 176.600 0.020 0.000 1.049 78 K CA 1.858 58.154 56.287 0.016 0.000 0.932 78 K CB -0.436 32.076 32.500 0.020 0.000 0.717 78 K HN 0.090 nan 8.250 nan 0.000 0.441 79 V N 1.033 120.965 119.914 0.029 0.000 2.287 79 V HA -0.269 3.851 4.120 0.000 0.000 0.248 79 V C 2.373 178.486 176.094 0.031 0.000 1.053 79 V CA 2.238 64.562 62.300 0.040 0.000 1.027 79 V CB -0.284 31.565 31.823 0.044 0.000 0.646 79 V HN 0.490 nan 8.190 nan 0.000 0.447 80 M N 0.176 119.788 119.600 0.019 0.000 2.117 80 M HA -0.106 4.374 4.480 0.000 0.000 0.262 80 M C 1.594 177.900 176.300 0.010 0.000 1.065 80 M CA 2.277 57.585 55.300 0.013 0.000 1.114 80 M CB -0.585 32.019 32.600 0.006 0.000 1.361 80 M HN 0.499 nan 8.290 nan 0.000 0.408 81 D N -1.853 118.551 120.400 0.006 0.000 2.431 81 D HA 0.029 4.669 4.640 0.000 0.000 0.227 81 D C 1.698 177.993 176.300 -0.009 0.000 1.030 81 D CA 0.553 54.553 54.000 -0.000 0.000 0.897 81 D CB 0.072 40.872 40.800 -0.001 0.000 1.058 81 D HN 0.421 nan 8.370 nan 0.000 0.500 82 E N 0.643 120.837 120.200 -0.009 0.000 2.035 82 E HA -0.046 4.304 4.350 0.000 0.000 0.191 82 E C 2.110 178.682 176.600 -0.046 0.000 0.966 82 E CA 0.274 56.660 56.400 -0.023 0.000 0.823 82 E CB 0.248 29.940 29.700 -0.014 0.000 0.791 82 E HN -0.055 nan 8.360 nan 0.000 0.459 83 V N 0.831 120.729 119.914 -0.028 0.000 2.453 83 V HA -0.089 4.031 4.120 0.000 0.000 0.247 83 V C 1.991 178.056 176.094 -0.047 0.000 1.048 83 V CA 1.964 64.232 62.300 -0.055 0.000 1.049 83 V CB -0.124 31.735 31.823 0.059 0.000 0.672 83 V HN 0.312 nan 8.190 nan 0.000 0.457 84 A N 0.564 123.405 122.820 0.035 0.000 1.930 84 A HA 0.038 4.358 4.320 0.000 0.000 0.217 84 A C 0.547 178.153 177.584 0.036 0.000 1.175 84 A CA 1.671 53.758 52.037 0.084 0.000 0.627 84 A CB -1.848 17.191 19.000 0.065 0.000 0.815 84 A HN 0.624 nan 8.150 nan 0.000 0.443 85 P HA -0.090 nan 4.420 nan 0.000 0.223 85 P C 1.072 178.342 177.300 -0.051 0.000 1.151 85 P CA 1.136 64.224 63.100 -0.020 0.000 0.787 85 P CB 0.044 31.728 31.700 -0.026 0.000 0.788 86 K N -1.514 118.805 120.400 -0.135 0.000 2.098 86 K HA -0.037 4.283 4.320 0.000 0.000 0.203 86 K C 1.394 177.881 176.600 -0.188 0.000 1.051 86 K CA 1.103 57.258 56.287 -0.220 0.000 0.957 86 K CB -0.422 31.854 32.500 -0.374 0.000 0.738 86 K HN 0.153 nan 8.250 nan 0.000 0.447 87 Y N 1.360 121.682 120.300 0.036 0.000 2.619 87 Y HA 0.044 4.594 4.550 0.000 0.000 0.308 87 Y C 1.908 177.820 175.900 0.021 0.000 1.192 87 Y CA -0.214 57.910 58.100 0.039 0.000 1.319 87 Y CB -1.041 37.459 38.460 0.066 0.000 1.030 87 Y HN 0.088 nan 8.280 nan 0.000 0.517 88 A N 0.797 123.684 122.820 0.112 0.000 1.849 88 A HA -0.333 3.987 4.320 0.000 0.000 0.216 88 A C 2.152 179.775 177.584 0.066 0.000 1.225 88 A CA 2.281 54.361 52.037 0.071 0.000 0.653 88 A CB -0.865 18.154 19.000 0.032 0.000 0.844 88 A HN 0.523 nan 8.150 nan 0.000 0.453 89 E N 0.147 120.374 120.200 0.045 0.000 2.169 89 E HA -0.236 4.114 4.350 0.000 0.000 0.202 89 E C 1.166 177.792 176.600 0.043 0.000 1.016 89 E CA 1.311 57.732 56.400 0.034 0.000 0.817 89 E CB -0.430 29.281 29.700 0.018 0.000 0.736 89 E HN 0.773 nan 8.360 nan 0.000 0.462 90 R N 1.388 121.931 120.500 0.072 0.000 2.459 90 R HA 0.189 4.529 4.340 0.000 0.000 0.281 90 R C -2.547 173.783 176.300 0.051 0.000 1.050 90 R CA -1.681 54.454 56.100 0.059 0.000 1.055 90 R CB 0.304 30.649 30.300 0.076 0.000 1.045 90 R HN -0.286 nan 8.270 nan 0.000 0.495 91 P HA 0.110 nan 4.420 nan 0.000 0.231 91 P C -0.313 176.992 177.300 0.009 0.000 1.756 91 P CA 0.252 63.362 63.100 0.017 0.000 0.990 91 P CB 0.277 31.983 31.700 0.010 0.000 1.973 92 G N 1.204 110.010 108.800 0.011 0.000 2.764 92 G HA2 0.069 4.029 3.960 0.000 0.000 0.343 92 G HA3 0.069 4.029 3.960 0.000 0.000 0.343 92 G C 0.553 175.438 174.900 -0.025 0.000 0.084 92 G CA 0.037 45.127 45.100 -0.017 0.000 1.234 92 G HN 0.745 nan 8.290 nan 0.000 0.578 93 G N 0.881 109.653 108.800 -0.048 0.000 3.198 93 G HA2 0.351 4.311 3.960 0.000 0.000 0.228 93 G HA3 0.351 4.311 3.960 0.000 0.000 0.228 93 G C -0.567 174.349 174.900 0.027 0.000 1.499 93 G CA 0.122 45.212 45.100 -0.018 0.000 1.104 93 G HN 1.690 nan 8.290 nan 0.000 0.563 94 Y N 1.173 121.322 120.300 -0.250 0.000 2.331 94 Y HA 0.783 5.333 4.550 -0.000 0.000 0.334 94 Y C -0.483 175.278 175.900 -0.231 0.000 0.960 94 Y CA -0.712 57.237 58.100 -0.251 0.000 1.130 94 Y CB 2.290 40.532 38.460 -0.364 0.000 1.164 94 Y HN 0.340 nan 8.280 nan 0.000 0.458 95 T N 7.318 121.700 114.554 -0.286 0.000 3.714 95 T HA 0.336 4.686 4.350 0.000 0.000 0.443 95 T C -1.788 172.826 174.700 -0.142 0.000 1.427 95 T CA -0.876 61.006 62.100 -0.364 0.000 1.098 95 T CB 0.218 68.957 68.868 -0.215 0.000 1.430 95 T HN 0.954 nan 8.240 nan 0.000 0.447 96 R N 4.432 124.855 120.500 -0.127 0.000 2.867 96 R HA 0.888 5.228 4.340 0.000 0.000 0.268 96 R C -1.387 174.896 176.300 -0.028 0.000 1.014 96 R CA -0.957 55.132 56.100 -0.018 0.000 0.946 96 R CB 1.561 31.898 30.300 0.061 0.000 1.208 96 R HN 0.517 nan 8.270 nan 0.000 0.477 97 I N 1.744 122.309 120.570 -0.007 0.000 2.545 97 I HA 0.347 4.517 4.170 0.000 0.000 0.292 97 I C -1.076 175.042 176.117 0.001 0.000 1.040 97 I CA -1.272 60.022 61.300 -0.009 0.000 1.068 97 I CB 2.248 40.241 38.000 -0.011 0.000 1.251 97 I HN 0.414 nan 8.210 nan 0.000 0.424 98 L N 5.979 127.202 121.223 0.000 0.000 2.470 98 L HA 0.358 4.698 4.340 0.000 0.000 0.253 98 L C 0.181 177.052 176.870 0.001 0.000 1.163 98 L CA -0.469 54.374 54.840 0.005 0.000 0.932 98 L CB 0.853 42.918 42.059 0.010 0.000 1.213 98 L HN 0.551 nan 8.230 nan 0.000 0.485 99 R N 0.663 121.162 120.500 -0.000 0.000 2.587 99 R HA 0.147 4.487 4.340 0.000 0.000 0.268 99 R C -0.286 176.014 176.300 -0.001 0.000 0.978 99 R CA -0.093 56.005 56.100 -0.002 0.000 1.097 99 R CB 0.365 30.664 30.300 -0.002 0.000 0.917 99 R HN 0.250 nan 8.270 nan 0.000 0.414 100 V N 1.985 121.898 119.914 -0.002 0.000 5.985 100 V HA 0.492 4.612 4.120 0.000 0.000 0.167 100 V C 0.938 177.031 176.094 -0.001 0.000 1.424 100 V CA 0.477 62.777 62.300 -0.001 0.000 1.184 100 V CB 0.490 32.312 31.823 -0.001 0.000 1.929 100 V HN 0.994 nan 8.190 nan 0.000 0.348 101 G N -0.160 108.639 108.800 -0.002 0.000 2.659 101 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 101 G HA3 0.527 4.487 3.960 0.000 0.000 0.296 101 G C -0.390 174.508 174.900 -0.003 0.000 1.369 101 G CA 0.164 45.262 45.100 -0.002 0.000 0.937 101 G HN 0.696 nan 8.290 nan 0.000 0.485 102 T N -1.068 113.484 114.554 -0.003 0.000 2.902 102 T HA 0.067 4.417 4.350 0.000 0.000 0.317 102 T C 0.720 175.417 174.700 -0.004 0.000 1.064 102 T CA 0.345 62.443 62.100 -0.004 0.000 1.130 102 T CB 0.773 69.639 68.868 -0.004 0.000 1.073 102 T HN 0.740 nan 8.240 nan 0.000 0.524 103 R N 1.315 121.812 120.500 -0.005 0.000 2.602 103 R HA 0.496 4.836 4.340 0.000 0.000 0.237 103 R C 1.822 178.119 176.300 -0.005 0.000 1.219 103 R CA -0.918 55.179 56.100 -0.005 0.000 1.121 103 R CB 0.583 30.879 30.300 -0.007 0.000 1.408 103 R HN 0.870 nan 8.270 nan 0.000 0.559 104 R N -0.607 119.890 120.500 -0.005 0.000 2.140 104 R HA 0.109 4.449 4.340 0.000 0.000 0.200 104 R C 1.552 177.849 176.300 -0.005 0.000 1.069 104 R CA 0.907 57.004 56.100 -0.004 0.000 1.088 104 R CB -0.161 30.137 30.300 -0.004 0.000 1.012 104 R HN 0.757 nan 8.270 nan 0.000 0.500 105 G N 0.750 109.547 108.800 -0.005 0.000 2.598 105 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 105 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 105 G C 0.335 175.231 174.900 -0.006 0.000 1.131 105 G CA 1.079 46.175 45.100 -0.006 0.000 0.785 105 G HN 0.667 nan 8.290 nan 0.000 0.539 106 D N -3.499 116.897 120.400 -0.007 0.000 2.490 106 D HA 0.190 4.830 4.640 0.000 0.000 0.246 106 D C 1.444 177.740 176.300 -0.007 0.000 1.196 106 D CA 0.461 54.456 54.000 -0.007 0.000 0.812 106 D CB -0.674 40.121 40.800 -0.008 0.000 1.191 106 D HN 0.316 nan 8.370 nan 0.000 0.531 107 G N 0.390 109.187 108.800 -0.006 0.000 2.179 107 G HA2 -0.228 3.732 3.960 0.000 0.000 0.257 107 G HA3 -0.228 3.732 3.960 0.000 0.000 0.257 107 G C 0.051 174.947 174.900 -0.006 0.000 1.010 107 G CA 0.429 45.526 45.100 -0.006 0.000 0.736 107 G HN 0.441 nan 8.290 nan 0.000 0.513 108 V N 0.686 120.596 119.914 -0.007 0.000 2.509 108 V HA 0.633 4.753 4.120 0.000 0.000 0.284 108 V C 1.063 177.153 176.094 -0.008 0.000 1.047 108 V CA 0.225 62.520 62.300 -0.008 0.000 0.952 108 V CB 1.698 33.515 31.823 -0.010 0.000 0.988 108 V HN 0.561 nan 8.190 nan 0.000 0.469 109 T N 6.722 121.272 114.554 -0.008 0.000 2.761 109 T HA 0.355 4.705 4.350 0.000 0.000 0.296 109 T C 0.119 174.814 174.700 -0.008 0.000 0.934 109 T CA -0.657 61.439 62.100 -0.007 0.000 1.091 109 T CB -0.059 68.805 68.868 -0.006 0.000 0.896 109 T HN 0.413 nan 8.240 nan 0.000 0.515 110 M N 3.205 122.800 119.600 -0.008 0.000 2.219 110 M HA 0.807 5.287 4.480 0.000 0.000 0.280 110 M C 0.365 176.660 176.300 -0.008 0.000 1.189 110 M CA -0.949 54.346 55.300 -0.009 0.000 1.010 110 M CB 0.705 33.300 32.600 -0.009 0.000 1.422 110 M HN 0.858 nan 8.290 nan 0.000 0.504 111 A N 0.334 123.148 122.820 -0.010 0.000 2.601 111 A HA 0.769 5.089 4.320 0.000 0.000 0.291 111 A C -1.915 175.662 177.584 -0.011 0.000 1.075 111 A CA -0.740 51.291 52.037 -0.009 0.000 0.671 111 A CB 1.153 20.147 19.000 -0.010 0.000 1.277 111 A HN 0.655 nan 8.150 nan 0.000 0.417 112 L N 1.132 122.349 121.223 -0.009 0.000 2.307 112 L HA 0.653 4.993 4.340 0.000 0.000 0.284 112 L C -0.452 176.407 176.870 -0.018 0.000 1.023 112 L CA -0.297 54.536 54.840 -0.011 0.000 0.810 112 L CB 1.721 43.776 42.059 -0.005 0.000 1.231 112 L HN 0.662 nan 8.230 nan 0.000 0.423 113 I N 3.695 124.250 120.570 -0.025 0.000 2.382 113 I HA 0.321 4.491 4.170 0.000 0.000 0.285 113 I C -0.728 175.358 176.117 -0.052 0.000 1.007 113 I CA -0.159 61.117 61.300 -0.040 0.000 1.142 113 I CB 1.113 39.089 38.000 -0.040 0.000 1.289 113 I HN 0.737 nan 8.210 nan 0.000 0.453 114 E N 7.366 127.522 120.200 -0.074 0.000 2.238 114 E HA 0.489 4.839 4.350 0.000 0.000 0.267 114 E C -0.970 175.495 176.600 -0.224 0.000 0.887 114 E CA -0.905 55.440 56.400 -0.092 0.000 0.769 114 E CB 2.418 32.095 29.700 -0.040 0.000 1.187 114 E HN 0.496 nan 8.360 nan 0.000 0.416 115 L N 0.000 121.086 121.223 -0.228 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.588 54.840 -0.419 0.000 0.813 115 L CB 0.000 41.997 42.059 -0.104 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502