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_C DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 T N 2.907 117.438 114.554 -0.038 0.000 2.934 2 T HA 0.393 4.744 4.350 0.001 0.000 0.306 2 T C -0.124 174.528 174.700 -0.079 0.000 1.042 2 T CA 0.475 62.541 62.100 -0.057 0.000 1.145 2 T CB 0.070 68.897 68.868 -0.069 0.000 0.982 2 T HN 0.505 nan 8.240 nan 0.000 0.544 3 Q N 0.754 120.504 119.800 -0.084 0.000 2.413 3 Q HA 0.533 4.874 4.340 0.001 0.000 0.276 3 Q C 0.952 176.853 176.000 -0.165 0.000 1.099 3 Q CA -0.428 55.312 55.803 -0.105 0.000 0.814 3 Q CB 2.053 30.772 28.738 -0.031 0.000 1.379 3 Q HN 0.980 nan 8.270 nan 0.000 0.436 4 G N 0.186 108.817 108.800 -0.282 0.000 2.143 4 G HA2 -0.229 3.732 3.960 0.001 0.000 0.249 4 G HA3 -0.229 3.732 3.960 0.001 0.000 0.249 4 G C -0.190 174.324 174.900 -0.643 0.000 0.981 4 G CA 0.279 45.173 45.100 -0.343 0.000 0.665 4 G HN 0.335 nan 8.290 nan 0.000 0.528 5 V N 0.642 120.077 119.914 -0.798 0.000 2.417 5 V HA 0.812 4.932 4.120 0.001 0.000 0.291 5 V C -0.364 175.241 176.094 -0.814 0.000 1.024 5 V CA -0.610 61.325 62.300 -0.608 0.000 0.861 5 V CB 1.229 32.883 31.823 -0.282 0.000 0.985 5 V HN 0.247 nan 8.190 nan 0.000 0.436 6 F N 1.140 121.066 119.950 -0.040 0.000 2.569 6 F HA 0.493 5.021 4.527 0.001 0.000 0.312 6 F C 0.417 176.154 175.800 -0.106 0.000 1.109 6 F CA -0.729 57.245 58.000 -0.043 0.000 0.919 6 F CB 2.069 41.050 39.000 -0.033 0.000 1.211 6 F HN 0.250 nan 8.300 nan 0.000 0.446 7 T N 4.751 119.366 114.554 0.103 0.000 2.747 7 T HA 0.511 4.862 4.350 0.001 0.000 0.301 7 T C -0.121 174.535 174.700 -0.073 0.000 0.952 7 T CA -0.316 61.781 62.100 -0.005 0.000 0.983 7 T CB 0.070 68.945 68.868 0.011 0.000 0.930 7 T HN 0.165 nan 8.240 nan 0.000 0.494 8 L N 5.757 126.811 121.223 -0.281 0.000 2.416 8 L HA 0.488 4.828 4.340 0.001 0.000 0.262 8 L C -1.730 174.956 176.870 -0.305 0.000 1.093 8 L CA -2.191 52.312 54.840 -0.563 0.000 0.801 8 L CB -0.006 41.454 42.059 -0.998 0.000 1.191 8 L HN 0.359 nan 8.230 nan 0.000 0.459 9 P HA 0.119 nan 4.420 nan 0.000 0.269 9 P C -1.051 176.169 177.300 -0.134 0.000 1.209 9 P CA -0.440 62.590 63.100 -0.116 0.000 0.776 9 P CB 0.516 32.196 31.700 -0.032 0.000 0.876 10 A N 2.947 125.725 122.820 -0.069 0.000 2.425 10 A HA 0.099 4.420 4.320 0.001 0.000 0.242 10 A C 0.880 178.443 177.584 -0.035 0.000 1.077 10 A CA -0.152 51.854 52.037 -0.052 0.000 0.781 10 A CB -0.754 18.229 19.000 -0.028 0.000 1.020 10 A HN 0.723 nan 8.150 nan 0.000 0.494 11 N N -0.184 118.503 118.700 -0.021 0.000 2.727 11 N HA -0.134 4.607 4.740 0.001 0.000 0.249 11 N C -0.550 174.961 175.510 0.001 0.000 1.048 11 N CA 1.670 54.718 53.050 -0.004 0.000 0.714 11 N CB -1.395 37.090 38.487 -0.003 0.000 0.959 11 N HN 0.710 nan 8.380 nan 0.000 0.544 12 T N 0.515 115.070 114.554 0.002 0.000 2.848 12 T HA 0.337 4.687 4.350 0.001 0.000 0.285 12 T C 0.555 175.297 174.700 0.071 0.000 0.995 12 T CA -0.706 61.403 62.100 0.015 0.000 0.970 12 T CB 2.025 70.870 68.868 -0.039 0.000 0.976 12 T HN 0.036 nan 8.240 nan 0.000 0.441 13 R N 2.097 122.632 120.500 0.059 0.000 2.590 13 R HA 0.479 4.820 4.340 0.001 0.000 0.274 13 R C -0.540 175.854 176.300 0.156 0.000 1.061 13 R CA 0.018 56.136 56.100 0.031 0.000 1.081 13 R CB 0.226 30.523 30.300 -0.004 0.000 0.984 13 R HN 0.652 nan 8.270 nan 0.000 0.448 14 F N -1.934 118.021 119.950 0.008 0.000 2.626 14 F HA 0.628 5.156 4.527 0.001 0.000 0.311 14 F C -0.225 175.618 175.800 0.072 0.000 1.088 14 F CA -1.368 56.673 58.000 0.069 0.000 0.949 14 F CB 1.073 40.082 39.000 0.015 0.000 1.322 14 F HN 0.473 nan 8.300 nan 0.000 0.461 15 G N 0.840 109.791 108.800 0.250 0.000 2.377 15 G HA2 0.545 4.505 3.960 0.001 0.000 0.299 15 G HA3 0.545 4.505 3.960 0.001 0.000 0.299 15 G C -1.788 173.296 174.900 0.306 0.000 1.150 15 G CA -0.913 44.272 45.100 0.140 0.000 0.847 15 G HN 1.035 nan 8.290 nan 0.000 0.501 16 V N 1.645 121.696 119.914 0.227 0.000 2.577 16 V HA 0.818 4.938 4.120 0.001 0.000 0.303 16 V C -0.579 175.640 176.094 0.208 0.000 1.042 16 V CA -0.360 62.134 62.300 0.324 0.000 0.872 16 V CB 2.195 34.294 31.823 0.460 0.000 0.998 16 V HN 0.842 nan 8.190 nan 0.000 0.423 17 T N 5.859 120.487 114.554 0.124 0.000 2.916 17 T HA 0.824 5.174 4.350 0.001 0.000 0.298 17 T C -0.605 173.975 174.700 -0.200 0.000 1.031 17 T CA -0.077 61.923 62.100 -0.166 0.000 0.993 17 T CB 1.640 70.391 68.868 -0.195 0.000 1.045 17 T HN 1.168 nan 8.240 nan 0.000 0.454 18 A N 2.710 125.275 122.820 -0.423 0.000 2.355 18 A HA 0.916 5.237 4.320 0.001 0.000 0.317 18 A C -1.340 175.947 177.584 -0.493 0.000 1.094 18 A CA -0.677 51.230 52.037 -0.216 0.000 0.764 18 A CB 0.717 19.797 19.000 0.135 0.000 1.230 18 A HN 0.700 nan 8.150 nan 0.000 0.448 19 F N 0.827 120.805 119.950 0.048 0.000 2.546 19 F HA 0.706 5.234 4.527 0.001 0.000 0.320 19 F C 0.594 176.418 175.800 0.041 0.000 1.076 19 F CA -0.505 57.512 58.000 0.029 0.000 0.928 19 F CB 2.423 41.441 39.000 0.029 0.000 1.189 19 F HN 0.699 nan 8.300 nan 0.000 0.465 20 A N 1.973 124.913 122.820 0.201 0.000 2.330 20 A HA 0.706 5.027 4.320 0.001 0.000 0.327 20 A C -0.657 176.992 177.584 0.108 0.000 1.155 20 A CA -0.641 51.472 52.037 0.128 0.000 0.803 20 A CB 0.699 19.748 19.000 0.082 0.000 1.208 20 A HN 0.808 nan 8.150 nan 0.000 0.477 21 N N 1.159 119.907 118.700 0.080 0.000 2.697 21 N HA 0.290 5.031 4.740 0.001 0.000 0.253 21 N C -1.343 174.187 175.510 0.033 0.000 1.604 21 N CA 0.038 53.120 53.050 0.053 0.000 0.772 21 N CB 1.397 39.912 38.487 0.047 0.000 1.267 21 N HN 0.581 nan 8.380 nan 0.000 0.510 22 S N -1.059 114.658 115.700 0.029 0.000 2.552 22 S HA 0.303 4.774 4.470 0.001 0.000 0.272 22 S C 0.605 175.214 174.600 0.015 0.000 1.150 22 S CA -0.307 57.903 58.200 0.015 0.000 0.849 22 S CB 1.244 64.451 63.200 0.011 0.000 1.113 22 S HN 0.116 nan 8.310 nan 0.000 0.458 23 S N 1.601 117.305 115.700 0.008 0.000 2.423 23 S HA 0.149 4.620 4.470 0.001 0.000 0.231 23 S C 1.091 175.696 174.600 0.009 0.000 1.014 23 S CA 0.810 59.015 58.200 0.008 0.000 0.965 23 S CB -0.462 62.740 63.200 0.004 0.000 0.785 23 S HN 0.909 nan 8.310 nan 0.000 0.495 24 G N 1.389 110.193 108.800 0.007 0.000 2.415 24 G HA2 0.396 4.357 3.960 0.001 0.000 0.269 24 G HA3 0.396 4.357 3.960 0.001 0.000 0.269 24 G C -0.425 174.484 174.900 0.016 0.000 1.209 24 G CA -0.419 44.686 45.100 0.009 0.000 0.835 24 G HN 0.140 nan 8.290 nan 0.000 0.534 25 T N 3.234 117.799 114.554 0.017 0.000 2.817 25 T HA 0.139 4.489 4.350 0.001 0.000 0.295 25 T C 0.335 175.052 174.700 0.029 0.000 0.958 25 T CA 0.055 62.170 62.100 0.024 0.000 1.157 25 T CB 0.662 69.543 68.868 0.022 0.000 0.898 25 T HN 0.403 nan 8.240 nan 0.000 0.536 26 Q N 2.440 122.264 119.800 0.040 0.000 2.259 26 Q HA 0.391 4.732 4.340 0.001 0.000 0.249 26 Q C -0.170 175.864 176.000 0.057 0.000 0.914 26 Q CA -0.111 55.722 55.803 0.050 0.000 0.904 26 Q CB 1.393 30.172 28.738 0.068 0.000 1.213 26 Q HN 0.540 nan 8.270 nan 0.000 0.428 27 T N 1.361 115.946 114.554 0.052 0.000 2.847 27 T HA 0.432 4.783 4.350 0.001 0.000 0.291 27 T C -0.517 174.213 174.700 0.050 0.000 0.998 27 T CA -0.462 61.668 62.100 0.050 0.000 0.967 27 T CB 1.160 70.044 68.868 0.028 0.000 0.954 27 T HN 0.216 nan 8.240 nan 0.000 0.441 28 V N 5.045 124.997 119.914 0.063 0.000 2.384 28 V HA 0.453 4.574 4.120 0.001 0.000 0.287 28 V C -0.218 175.839 176.094 -0.062 0.000 1.020 28 V CA -1.001 61.329 62.300 0.049 0.000 0.850 28 V CB 1.380 33.295 31.823 0.153 0.000 0.987 28 V HN 0.755 nan 8.190 nan 0.000 0.436 29 N N 3.340 122.010 118.700 -0.050 0.000 2.400 29 N HA 0.537 5.277 4.740 0.001 0.000 0.288 29 N C -0.886 174.581 175.510 -0.072 0.000 1.024 29 N CA -0.312 52.681 53.050 -0.095 0.000 0.894 29 N CB 2.490 40.946 38.487 -0.053 0.000 1.173 29 N HN 0.378 nan 8.380 nan 0.000 0.487 30 V N 3.221 123.065 119.914 -0.117 0.000 2.357 30 V HA 0.379 4.499 4.120 0.001 0.000 0.284 30 V C -0.267 175.824 176.094 -0.004 0.000 1.018 30 V CA -0.768 61.517 62.300 -0.026 0.000 0.841 30 V CB 1.161 32.978 31.823 -0.011 0.000 0.991 30 V HN 0.392 nan 8.190 nan 0.000 0.437 31 L N 5.848 127.087 121.223 0.026 0.000 2.295 31 L HA 0.615 4.956 4.340 0.001 0.000 0.285 31 L C -0.102 176.796 176.870 0.048 0.000 1.035 31 L CA -0.138 54.714 54.840 0.019 0.000 0.806 31 L CB 1.805 43.866 42.059 0.003 0.000 1.214 31 L HN 0.385 nan 8.230 nan 0.000 0.426 32 V N 3.296 123.238 119.914 0.046 0.000 2.409 32 V HA 0.372 4.492 4.120 0.001 0.000 0.291 32 V C 0.321 176.428 176.094 0.022 0.000 1.020 32 V CA -0.812 61.522 62.300 0.056 0.000 0.848 32 V CB 1.352 33.234 31.823 0.099 0.000 0.990 32 V HN 0.847 nan 8.190 nan 0.000 0.430 33 N N 5.026 123.730 118.700 0.007 0.000 2.705 33 N HA -0.227 4.514 4.740 0.001 0.000 0.255 33 N C 0.643 176.150 175.510 -0.006 0.000 1.008 33 N CA 1.131 54.179 53.050 -0.004 0.000 0.742 33 N CB -0.920 37.565 38.487 -0.003 0.000 0.906 33 N HN 0.921 nan 8.380 nan 0.000 0.541 34 N N -1.839 116.857 118.700 -0.007 0.000 2.741 34 N HA -0.212 4.529 4.740 0.001 0.000 0.251 34 N C -1.197 174.307 175.510 -0.009 0.000 1.112 34 N CA 1.364 54.408 53.050 -0.010 0.000 0.750 34 N CB -0.699 37.780 38.487 -0.013 0.000 1.119 34 N HN 0.665 nan 8.380 nan 0.000 0.561 35 E N 0.416 120.613 120.200 -0.006 0.000 2.234 35 E HA 0.257 4.608 4.350 0.001 0.000 0.266 35 E C -0.335 176.259 176.600 -0.010 0.000 0.877 35 E CA -0.400 55.995 56.400 -0.008 0.000 0.758 35 E CB 1.498 31.194 29.700 -0.007 0.000 1.170 35 E HN -0.047 nan 8.360 nan 0.000 0.415 36 T N 1.947 116.489 114.554 -0.020 0.000 2.831 36 T HA 0.136 4.487 4.350 0.001 0.000 0.291 36 T C 0.888 175.566 174.700 -0.036 0.000 0.981 36 T CA 0.402 62.482 62.100 -0.033 0.000 1.174 36 T CB 0.610 69.452 68.868 -0.043 0.000 0.929 36 T HN 0.574 nan 8.240 nan 0.000 0.532 37 A N 2.632 125.428 122.820 -0.041 0.000 2.192 37 A HA 0.730 5.051 4.320 0.001 0.000 0.208 37 A C 0.959 178.491 177.584 -0.086 0.000 1.220 37 A CA 0.376 52.387 52.037 -0.042 0.000 0.900 37 A CB 0.483 19.479 19.000 -0.007 0.000 0.937 37 A HN 0.974 nan 8.150 nan 0.000 0.487 38 A N -1.480 121.247 122.820 -0.154 0.000 2.574 38 A HA 0.663 4.984 4.320 0.001 0.000 0.297 38 A C -0.658 176.662 177.584 -0.440 0.000 1.062 38 A CA 0.092 51.952 52.037 -0.294 0.000 0.686 38 A CB 0.998 19.771 19.000 -0.378 0.000 1.285 38 A HN 0.371 nan 8.150 nan 0.000 0.403 39 T N 1.024 115.302 114.554 -0.460 0.000 2.916 39 T HA 0.721 5.072 4.350 0.001 0.000 0.298 39 T C -1.772 172.746 174.700 -0.304 0.000 1.031 39 T CA -0.226 61.636 62.100 -0.397 0.000 0.993 39 T CB 0.202 68.979 68.868 -0.152 0.000 1.045 39 T HN 0.512 nan 8.240 nan 0.000 0.454 40 F N 1.981 121.934 119.950 0.005 0.000 2.563 40 F HA 0.834 5.362 4.527 0.001 0.000 0.316 40 F C 0.458 176.258 175.800 0.000 0.000 1.076 40 F CA -1.081 56.916 58.000 -0.005 0.000 0.921 40 F CB 2.231 41.221 39.000 -0.017 0.000 1.209 40 F HN 0.495 nan 8.300 nan 0.000 0.462 41 S N 0.216 116.035 115.700 0.199 0.000 2.537 41 S HA 0.907 5.377 4.470 0.001 0.000 0.270 41 S C -0.695 173.949 174.600 0.074 0.000 1.142 41 S CA 0.008 58.274 58.200 0.109 0.000 0.870 41 S CB 1.746 64.990 63.200 0.073 0.000 1.112 41 S HN 1.321 nan 8.310 nan 0.000 0.466 42 G N 1.778 110.612 108.800 0.057 0.000 2.430 42 G HA2 0.497 4.457 3.960 0.001 0.000 0.300 42 G HA3 0.497 4.457 3.960 0.001 0.000 0.300 42 G C -2.364 172.558 174.900 0.036 0.000 1.330 42 G CA -0.361 44.761 45.100 0.037 0.000 0.813 42 G HN 0.637 nan 8.290 nan 0.000 0.487 43 Q N 0.107 119.925 119.800 0.029 0.000 2.269 43 Q HA 0.637 4.978 4.340 0.001 0.000 0.263 43 Q C -1.554 174.463 176.000 0.028 0.000 0.983 43 Q CA -0.539 55.282 55.803 0.029 0.000 0.777 43 Q CB 1.662 30.414 28.738 0.022 0.000 1.273 43 Q HN 1.023 nan 8.270 nan 0.000 0.440 44 S N 1.627 117.347 115.700 0.034 0.000 2.537 44 S HA 0.514 4.985 4.470 0.001 0.000 0.271 44 S C -0.202 174.420 174.600 0.036 0.000 1.148 44 S CA 0.026 58.246 58.200 0.035 0.000 0.868 44 S CB 1.302 64.528 63.200 0.044 0.000 1.115 44 S HN 0.590 nan 8.310 nan 0.000 0.461 45 T N 0.686 115.258 114.554 0.029 0.000 3.214 45 T HA 0.350 4.701 4.350 0.001 0.000 0.264 45 T C 0.217 174.933 174.700 0.027 0.000 1.012 45 T CA -0.262 61.853 62.100 0.026 0.000 0.901 45 T CB -0.529 68.349 68.868 0.017 0.000 1.070 45 T HN 0.411 nan 8.240 nan 0.000 0.561 46 N N 1.565 120.286 118.700 0.035 0.000 2.536 46 N HA 0.200 4.940 4.740 0.001 0.000 0.286 46 N C -0.019 175.523 175.510 0.054 0.000 1.577 46 N CA -0.268 52.802 53.050 0.034 0.000 0.883 46 N CB -0.301 38.202 38.487 0.026 0.000 1.390 46 N HN 0.215 nan 8.380 nan 0.000 0.491 47 N N -0.397 118.349 118.700 0.077 0.000 2.776 47 N HA -0.194 4.547 4.740 0.001 0.000 0.250 47 N C -0.654 174.983 175.510 0.212 0.000 1.112 47 N CA 0.789 53.921 53.050 0.137 0.000 0.733 47 N CB -1.287 37.239 38.487 0.064 0.000 1.097 47 N HN 0.475 nan 8.380 nan 0.000 0.558 48 A N -0.424 122.475 122.820 0.131 0.000 2.565 48 A HA 0.293 4.613 4.320 0.001 0.000 0.237 48 A C 0.720 178.343 177.584 0.066 0.000 1.053 48 A CA 0.269 52.358 52.037 0.087 0.000 0.755 48 A CB 0.437 19.461 19.000 0.041 0.000 0.980 48 A HN 0.361 nan 8.150 nan 0.000 0.506 49 V N 5.688 125.591 119.914 -0.019 0.000 2.287 49 V HA 0.020 4.141 4.120 0.001 0.000 0.246 49 V C 1.467 177.416 176.094 -0.242 0.000 1.165 49 V CA 0.649 62.802 62.300 -0.245 0.000 1.088 49 V CB -0.773 30.895 31.823 -0.257 0.000 1.242 49 V HN 0.830 nan 8.190 nan 0.000 0.497 50 I N 1.112 121.549 120.570 -0.223 0.000 2.830 50 I HA 0.350 4.521 4.170 0.001 0.000 0.263 50 I C 0.911 176.854 176.117 -0.290 0.000 1.230 50 I CA 0.890 62.095 61.300 -0.158 0.000 1.480 50 I CB -0.004 37.972 38.000 -0.039 0.000 1.095 50 I HN 0.557 nan 8.210 nan 0.000 0.455 51 G N -0.264 108.156 108.800 -0.633 0.000 2.702 51 G HA2 0.496 4.456 3.960 0.001 0.000 0.296 51 G HA3 0.496 4.456 3.960 0.001 0.000 0.296 51 G C -1.441 172.667 174.900 -1.320 0.000 1.463 51 G CA -0.218 44.142 45.100 -1.233 0.000 0.890 51 G HN 0.015 nan 8.290 nan 0.000 0.534 52 T N -0.532 113.471 114.554 -0.918 0.000 2.993 52 T HA 0.671 5.022 4.350 0.001 0.000 0.312 52 T C -1.470 173.116 174.700 -0.191 0.000 1.115 52 T CA -0.371 61.439 62.100 -0.482 0.000 1.027 52 T CB 2.052 70.744 68.868 -0.295 0.000 1.116 52 T HN 0.921 nan 8.240 nan 0.000 0.464 53 Q N 2.459 122.259 119.800 -0.000 0.000 2.426 53 Q HA 0.635 4.976 4.340 0.001 0.000 0.278 53 Q C -2.061 173.925 176.000 -0.023 0.000 1.007 53 Q CA -0.600 55.243 55.803 0.067 0.000 0.850 53 Q CB 2.064 30.960 28.738 0.264 0.000 1.427 53 Q HN 0.538 nan 8.270 nan 0.000 0.391 54 V N 4.539 124.401 119.914 -0.087 0.000 2.394 54 V HA 0.579 4.700 4.120 0.001 0.000 0.282 54 V C -0.265 175.651 176.094 -0.296 0.000 1.031 54 V CA -0.388 61.798 62.300 -0.189 0.000 0.881 54 V CB 0.919 32.672 31.823 -0.117 0.000 0.982 54 V HN 0.728 nan 8.190 nan 0.000 0.451 55 L N 3.741 124.588 121.223 -0.626 0.000 2.301 55 L HA 0.627 4.968 4.340 0.001 0.000 0.264 55 L C -0.084 176.420 176.870 -0.610 0.000 1.016 55 L CA -0.717 53.741 54.840 -0.637 0.000 0.821 55 L CB 2.085 43.681 42.059 -0.771 0.000 1.346 55 L HN 0.522 nan 8.230 nan 0.000 0.429 56 N N -0.211 118.339 118.700 -0.250 0.000 2.430 56 N HA 0.101 4.841 4.740 0.001 0.000 0.292 56 N C 0.656 176.257 175.510 0.151 0.000 1.051 56 N CA -0.043 52.981 53.050 -0.045 0.000 0.917 56 N CB 1.985 40.456 38.487 -0.028 0.000 1.164 56 N HN 0.704 nan 8.380 nan 0.000 0.484 57 S N 1.991 117.847 115.700 0.260 0.000 2.474 57 S HA 0.091 4.562 4.470 0.001 0.000 0.235 57 S C 1.149 175.786 174.600 0.061 0.000 0.997 57 S CA 0.600 58.920 58.200 0.199 0.000 0.949 57 S CB -0.604 62.578 63.200 -0.031 0.000 0.766 57 S HN 1.008 nan 8.310 nan 0.000 0.517 58 G N 1.149 109.974 108.800 0.041 0.000 2.750 58 G HA2 -0.274 3.686 3.960 0.001 0.000 0.228 58 G HA3 -0.274 3.686 3.960 0.001 0.000 0.228 58 G C 0.697 175.595 174.900 -0.004 0.000 1.367 58 G CA 0.485 45.593 45.100 0.015 0.000 0.871 58 G HN 1.214 nan 8.290 nan 0.000 0.560 59 S N -1.001 114.695 115.700 -0.006 0.000 2.399 59 S HA -0.090 4.381 4.470 0.001 0.000 0.231 59 S C 2.504 177.094 174.600 -0.017 0.000 1.022 59 S CA 2.479 60.673 58.200 -0.010 0.000 0.983 59 S CB -0.478 62.718 63.200 -0.007 0.000 0.803 59 S HN 2.228 nan 8.310 nan 0.000 0.480 60 S N 0.244 115.932 115.700 -0.020 0.000 2.470 60 S HA 0.444 4.915 4.470 0.001 0.000 0.222 60 S C 1.841 176.415 174.600 -0.044 0.000 1.024 60 S CA 0.602 58.786 58.200 -0.027 0.000 0.931 60 S CB -0.705 62.481 63.200 -0.023 0.000 0.791 60 S HN 1.484 nan 8.310 nan 0.000 0.513 61 G N 1.651 110.416 108.800 -0.058 0.000 2.184 61 G HA2 -0.340 3.621 3.960 0.001 0.000 0.264 61 G HA3 -0.340 3.621 3.960 0.001 0.000 0.264 61 G C 0.013 174.835 174.900 -0.130 0.000 0.975 61 G CA 0.513 45.546 45.100 -0.112 0.000 0.642 61 G HN 0.764 nan 8.290 nan 0.000 0.536 62 K N 0.673 121.027 120.400 -0.077 0.000 2.349 62 K HA 0.481 4.802 4.320 0.001 0.000 0.289 62 K C -0.237 176.323 176.600 -0.067 0.000 1.064 62 K CA -0.315 55.932 56.287 -0.067 0.000 0.947 62 K CB 0.550 33.023 32.500 -0.044 0.000 1.007 62 K HN 0.056 nan 8.250 nan 0.000 0.478 63 V N 4.927 124.794 119.914 -0.078 0.000 2.540 63 V HA 0.274 4.394 4.120 0.001 0.000 0.302 63 V C -0.636 175.469 176.094 0.019 0.000 1.035 63 V CA -0.783 61.487 62.300 -0.051 0.000 0.873 63 V CB 1.517 33.195 31.823 -0.242 0.000 0.992 63 V HN 0.824 nan 8.190 nan 0.000 0.428 64 Q N 3.193 123.008 119.800 0.026 0.000 2.337 64 Q HA 0.718 5.058 4.340 0.001 0.000 0.270 64 Q C -1.925 174.106 176.000 0.052 0.000 1.043 64 Q CA -0.496 55.307 55.803 0.000 0.000 0.794 64 Q CB 2.459 31.176 28.738 -0.035 0.000 1.281 64 Q HN 0.567 nan 8.270 nan 0.000 0.446 65 V N 4.008 123.964 119.914 0.071 0.000 2.435 65 V HA 0.420 4.541 4.120 0.001 0.000 0.290 65 V C -0.549 175.579 176.094 0.056 0.000 1.030 65 V CA -0.473 61.888 62.300 0.103 0.000 0.881 65 V CB 1.608 33.553 31.823 0.203 0.000 0.983 65 V HN 0.821 nan 8.190 nan 0.000 0.445 66 Q N 2.924 122.750 119.800 0.043 0.000 2.375 66 Q HA 0.767 5.108 4.340 0.001 0.000 0.271 66 Q C -1.604 174.421 176.000 0.041 0.000 1.074 66 Q CA -0.724 55.098 55.803 0.032 0.000 0.808 66 Q CB 3.117 31.861 28.738 0.011 0.000 1.327 66 Q HN 0.552 nan 8.270 nan 0.000 0.441 67 V N 1.424 121.365 119.914 0.045 0.000 2.588 67 V HA 0.651 4.772 4.120 0.001 0.000 0.304 67 V C -0.632 175.481 176.094 0.032 0.000 1.042 67 V CA -0.587 61.743 62.300 0.049 0.000 0.877 67 V CB 1.856 33.720 31.823 0.069 0.000 0.996 67 V HN 0.910 nan 8.190 nan 0.000 0.425 68 S N 3.157 118.874 115.700 0.027 0.000 2.569 68 S HA 0.901 5.372 4.470 0.001 0.000 0.280 68 S C -1.273 173.338 174.600 0.018 0.000 1.111 68 S CA -0.776 57.435 58.200 0.018 0.000 0.887 68 S CB 2.216 65.423 63.200 0.012 0.000 1.095 68 S HN 0.493 nan 8.310 nan 0.000 0.476 69 V N 2.649 122.569 119.914 0.011 0.000 2.525 69 V HA 0.502 4.623 4.120 0.001 0.000 0.299 69 V C -0.122 175.975 176.094 0.006 0.000 1.034 69 V CA -0.878 61.428 62.300 0.010 0.000 0.863 69 V CB 1.158 32.983 31.823 0.004 0.000 0.999 69 V HN 1.077 nan 8.190 nan 0.000 0.423 70 N N 3.916 122.621 118.700 0.008 0.000 2.707 70 N HA -0.239 4.502 4.740 0.001 0.000 0.253 70 N C 1.289 176.802 175.510 0.004 0.000 0.998 70 N CA 1.407 54.460 53.050 0.006 0.000 0.751 70 N CB -0.579 37.910 38.487 0.004 0.000 0.920 70 N HN 1.553 nan 8.380 nan 0.000 0.539 71 G N -0.443 108.360 108.800 0.005 0.000 2.189 71 G HA2 -0.373 3.588 3.960 0.001 0.000 0.267 71 G HA3 -0.373 3.588 3.960 0.001 0.000 0.267 71 G C 0.119 175.021 174.900 0.003 0.000 0.975 71 G CA 0.742 45.844 45.100 0.004 0.000 0.644 71 G HN 0.659 nan 8.290 nan 0.000 0.537 72 R N 1.147 121.649 120.500 0.003 0.000 2.265 72 R HA 0.504 4.845 4.340 0.001 0.000 0.319 72 R C -2.505 173.797 176.300 0.004 0.000 1.006 72 R CA -1.999 54.103 56.100 0.002 0.000 0.880 72 R CB 1.164 31.464 30.300 -0.000 0.000 1.077 72 R HN 0.048 nan 8.270 nan 0.000 0.454 73 P HA 0.074 nan 4.420 nan 0.000 0.271 73 P C -0.871 176.435 177.300 0.010 0.000 1.220 73 P CA -0.029 63.077 63.100 0.010 0.000 0.768 73 P CB 1.225 32.931 31.700 0.011 0.000 0.848 74 S N 1.436 117.145 115.700 0.014 0.000 2.617 74 S HA 0.153 4.624 4.470 0.001 0.000 0.269 74 S C 0.003 174.622 174.600 0.032 0.000 1.292 74 S CA -0.295 57.908 58.200 0.006 0.000 1.010 74 S CB 0.206 63.409 63.200 0.005 0.000 0.944 74 S HN 0.471 nan 8.310 nan 0.000 0.536 75 D N 1.150 121.571 120.400 0.036 0.000 2.308 75 D HA 0.336 4.976 4.640 0.001 0.000 0.251 75 D C -0.766 175.669 176.300 0.225 0.000 1.127 75 D CA -0.064 54.010 54.000 0.124 0.000 0.876 75 D CB 0.327 41.231 40.800 0.173 0.000 1.176 75 D HN 0.271 nan 8.370 nan 0.000 0.446 76 L N 3.418 124.754 121.223 0.188 0.000 2.331 76 L HA 0.620 4.961 4.340 0.001 0.000 0.275 76 L C -0.263 176.694 176.870 0.145 0.000 1.022 76 L CA -1.270 53.680 54.840 0.183 0.000 0.812 76 L CB 1.615 43.735 42.059 0.102 0.000 1.257 76 L HN 0.263 nan 8.230 nan 0.000 0.435 77 V N -0.693 119.300 119.914 0.132 0.000 2.823 77 V HA 0.962 5.083 4.120 0.001 0.000 0.312 77 V C -0.357 175.792 176.094 0.092 0.000 1.072 77 V CA -0.452 61.865 62.300 0.029 0.000 0.937 77 V CB 1.701 33.455 31.823 -0.114 0.000 1.013 77 V HN 0.903 nan 8.190 nan 0.000 0.430 78 S N 1.437 117.189 115.700 0.086 0.000 2.565 78 S HA 1.012 5.483 4.470 0.001 0.000 0.269 78 S C -0.614 174.099 174.600 0.189 0.000 1.153 78 S CA -0.215 58.102 58.200 0.195 0.000 0.835 78 S CB 1.559 64.893 63.200 0.223 0.000 1.122 78 S HN 2.598 nan 8.310 nan 0.000 0.462 79 A N 0.669 123.655 122.820 0.277 0.000 2.610 79 A HA 0.806 5.127 4.320 0.001 0.000 0.291 79 A C -1.596 176.142 177.584 0.258 0.000 1.086 79 A CA -0.711 51.466 52.037 0.232 0.000 0.677 79 A CB 1.638 20.704 19.000 0.110 0.000 1.278 79 A HN 0.967 nan 8.150 nan 0.000 0.414 80 Q N 0.374 120.298 119.800 0.206 0.000 2.342 80 Q HA 0.700 5.040 4.340 0.001 0.000 0.267 80 Q C -1.932 174.107 176.000 0.065 0.000 1.038 80 Q CA -0.641 55.230 55.803 0.113 0.000 0.832 80 Q CB 2.118 30.959 28.738 0.172 0.000 1.323 80 Q HN 1.065 nan 8.270 nan 0.000 0.448 81 V N 5.521 125.458 119.914 0.039 0.000 2.709 81 V HA 0.587 4.708 4.120 0.001 0.000 0.308 81 V C -1.351 174.766 176.094 0.038 0.000 1.062 81 V CA -0.627 61.693 62.300 0.033 0.000 0.901 81 V CB 1.959 33.785 31.823 0.006 0.000 1.003 81 V HN 0.806 nan 8.190 nan 0.000 0.425 82 I N 7.037 127.610 120.570 0.006 0.000 2.436 82 I HA 0.472 4.643 4.170 0.001 0.000 0.289 82 I C -0.710 175.408 176.117 0.002 0.000 1.010 82 I CA -0.539 60.741 61.300 -0.034 0.000 1.098 82 I CB 1.766 39.732 38.000 -0.058 0.000 1.266 82 I HN 0.348 nan 8.210 nan 0.000 0.434 83 L N 4.668 125.902 121.223 0.018 0.000 2.325 83 L HA 0.357 4.697 4.340 0.001 0.000 0.278 83 L C 1.124 177.991 176.870 -0.005 0.000 1.023 83 L CA -0.574 54.281 54.840 0.026 0.000 0.811 83 L CB 1.626 43.734 42.059 0.082 0.000 1.249 83 L HN 0.724 nan 8.230 nan 0.000 0.431 84 T N 2.119 116.671 114.554 -0.003 0.000 3.703 84 T HA -0.277 4.074 4.350 0.001 0.000 0.363 84 T C 0.963 175.654 174.700 -0.015 0.000 0.761 84 T CA 1.292 63.387 62.100 -0.008 0.000 1.855 84 T CB -1.222 67.643 68.868 -0.005 0.000 1.827 84 T HN 0.894 nan 8.240 nan 0.000 0.732 85 N N -0.646 118.043 118.700 -0.018 0.000 2.708 85 N HA -0.205 4.536 4.740 0.001 0.000 0.251 85 N C 0.280 175.771 175.510 -0.031 0.000 1.123 85 N CA 2.283 55.322 53.050 -0.019 0.000 0.739 85 N CB -0.786 37.698 38.487 -0.006 0.000 1.113 85 N HN 0.930 nan 8.380 nan 0.000 0.561 86 E N -1.418 118.746 120.200 -0.059 0.000 2.783 86 E HA 0.269 4.620 4.350 0.001 0.000 0.205 86 E C -0.567 175.930 176.600 -0.172 0.000 0.955 86 E CA -0.164 56.189 56.400 -0.078 0.000 1.594 86 E CB 0.009 29.678 29.700 -0.051 0.000 1.686 86 E HN 0.211 nan 8.360 nan 0.000 0.902 87 L N 2.674 123.785 121.223 -0.188 0.000 2.260 87 L HA 0.493 4.834 4.340 0.001 0.000 0.289 87 L C -1.190 175.394 176.870 -0.476 0.000 1.057 87 L CA -0.092 54.556 54.840 -0.320 0.000 0.811 87 L CB 0.855 42.800 42.059 -0.191 0.000 1.184 87 L HN 0.073 nan 8.230 nan 0.000 0.429 88 N N 5.351 123.526 118.700 -0.876 0.000 2.362 88 N HA 0.448 5.189 4.740 0.001 0.000 0.298 88 N C -1.530 173.299 175.510 -1.135 0.000 1.048 88 N CA -0.257 52.124 53.050 -1.116 0.000 0.858 88 N CB 1.518 38.681 38.487 -2.206 0.000 1.218 88 N HN 0.366 nan 8.380 nan 0.000 0.488 89 F N 0.773 120.412 119.950 -0.519 0.000 2.518 89 F HA 0.507 5.035 4.527 0.002 0.000 0.323 89 F C 0.123 175.753 175.800 -0.283 0.000 1.129 89 F CA -0.902 56.917 58.000 -0.301 0.000 0.920 89 F CB 1.734 40.632 39.000 -0.170 0.000 1.160 89 F HN 0.344 nan 8.300 nan 0.000 0.440 90 A N 5.053 127.801 122.820 -0.119 0.000 2.303 90 A HA 0.899 5.220 4.320 0.001 0.000 0.320 90 A C -1.168 176.253 177.584 -0.272 0.000 1.192 90 A CA -0.561 51.181 52.037 -0.492 0.000 0.821 90 A CB 0.698 18.905 19.000 -1.321 0.000 1.188 90 A HN 0.798 nan 8.150 nan 0.000 0.492 91 L N 2.618 123.794 121.223 -0.078 0.000 2.365 91 L HA 0.728 5.069 4.340 0.001 0.000 0.273 91 L C -0.971 176.054 176.870 0.258 0.000 1.000 91 L CA -0.955 53.952 54.840 0.112 0.000 0.819 91 L CB 2.171 44.282 42.059 0.087 0.000 1.284 91 L HN 0.412 nan 8.230 nan 0.000 0.418 92 V N 1.064 121.130 119.914 0.252 0.000 2.686 92 V HA 0.763 4.883 4.120 0.001 0.000 0.306 92 V C 0.157 176.379 176.094 0.214 0.000 1.065 92 V CA -0.497 61.964 62.300 0.269 0.000 0.894 92 V CB 1.898 33.906 31.823 0.308 0.000 1.004 92 V HN 0.877 nan 8.190 nan 0.000 0.424 93 G N 2.139 111.060 108.800 0.202 0.000 2.473 93 G HA2 0.814 4.775 3.960 0.001 0.000 0.321 93 G HA3 0.814 4.775 3.960 0.001 0.000 0.321 93 G C -0.617 174.446 174.900 0.272 0.000 1.200 93 G CA -0.346 44.887 45.100 0.223 0.000 0.963 93 G HN 1.035 nan 8.290 nan 0.000 0.483 94 S N -0.644 115.196 115.700 0.234 0.000 2.541 94 S HA 0.685 5.155 4.470 0.001 0.000 0.271 94 S C -1.405 173.142 174.600 -0.089 0.000 1.133 94 S CA -0.885 57.403 58.200 0.146 0.000 0.876 94 S CB 2.571 65.832 63.200 0.101 0.000 1.105 94 S HN 0.659 nan 8.310 nan 0.000 0.470 95 E N 0.742 120.760 120.200 -0.303 0.000 2.218 95 E HA 0.457 4.808 4.350 0.001 0.000 0.263 95 E C -0.713 175.739 176.600 -0.245 0.000 0.879 95 E CA -0.556 55.525 56.400 -0.531 0.000 0.762 95 E CB 1.444 30.349 29.700 -1.324 0.000 1.166 95 E HN 0.710 nan 8.360 nan 0.000 0.415 96 D N 2.420 122.723 120.400 -0.162 0.000 2.369 96 D HA 0.257 4.898 4.640 0.001 0.000 0.211 96 D C 0.676 176.931 176.300 -0.074 0.000 1.077 96 D CA 0.158 54.107 54.000 -0.085 0.000 0.842 96 D CB 0.581 41.353 40.800 -0.046 0.000 0.947 96 D HN 0.399 nan 8.370 nan 0.000 0.509 97 G N -0.592 108.147 108.800 -0.102 0.000 3.039 97 G HA2 0.391 4.352 3.960 0.001 0.000 0.202 97 G HA3 0.391 4.352 3.960 0.001 0.000 0.202 97 G C 0.321 175.179 174.900 -0.070 0.000 1.151 97 G CA 0.042 45.101 45.100 -0.069 0.000 0.836 97 G HN 0.119 nan 8.290 nan 0.000 0.598 98 T N -2.132 112.393 114.554 -0.048 0.000 2.975 98 T HA 0.136 4.487 4.350 0.001 0.000 0.257 98 T C 1.180 175.870 174.700 -0.017 0.000 1.003 98 T CA 1.201 63.286 62.100 -0.026 0.000 0.932 98 T CB 0.411 69.272 68.868 -0.011 0.000 1.087 98 T HN 0.417 nan 8.240 nan 0.000 0.512 99 D N 1.720 122.103 120.400 -0.027 0.000 2.347 99 D HA -0.043 4.598 4.640 0.001 0.000 0.215 99 D C 0.322 176.630 176.300 0.014 0.000 0.976 99 D CA 0.068 54.064 54.000 -0.006 0.000 0.884 99 D CB -0.786 40.009 40.800 -0.007 0.000 0.915 99 D HN 0.246 nan 8.370 nan 0.000 0.526 100 N N 1.470 120.161 118.700 -0.016 0.000 2.735 100 N HA -0.165 4.576 4.740 0.001 0.000 0.248 100 N C 0.030 175.650 175.510 0.184 0.000 1.083 100 N CA 1.193 54.296 53.050 0.089 0.000 0.703 100 N CB -1.507 37.114 38.487 0.223 0.000 1.005 100 N HN 0.622 nan 8.380 nan 0.000 0.550 101 D N -1.475 118.961 120.400 0.060 0.000 2.323 101 D HA -0.110 4.531 4.640 0.001 0.000 0.209 101 D C 0.718 177.128 176.300 0.183 0.000 0.973 101 D CA 0.268 54.329 54.000 0.103 0.000 0.874 101 D CB -0.385 40.441 40.800 0.043 0.000 0.930 101 D HN 0.516 nan 8.370 nan 0.000 0.521 102 Y N 0.346 120.659 120.300 0.022 0.000 4.324 102 Y HA -0.294 4.257 4.550 0.001 0.000 0.224 102 Y C 0.732 176.654 175.900 0.037 0.000 1.113 102 Y CA 0.850 58.968 58.100 0.030 0.000 1.887 102 Y CB -2.360 36.117 38.460 0.028 0.000 1.602 102 Y HN 0.360 nan 8.280 nan 0.000 0.654 103 N N -1.813 116.938 118.700 0.086 0.000 2.187 103 N HA 0.042 4.783 4.740 0.001 0.000 0.212 103 N C 0.716 176.264 175.510 0.064 0.000 1.152 103 N CA 0.635 53.733 53.050 0.079 0.000 0.872 103 N CB 0.144 38.662 38.487 0.052 0.000 1.025 103 N HN 0.231 nan 8.380 nan 0.000 0.514 104 D N 1.138 121.556 120.400 0.030 0.000 2.117 104 D HA -0.022 4.619 4.640 0.001 0.000 0.197 104 D C 0.224 176.563 176.300 0.064 0.000 0.987 104 D CA 1.275 55.290 54.000 0.024 0.000 0.829 104 D CB 0.089 40.877 40.800 -0.021 0.000 0.961 104 D HN 0.490 nan 8.370 nan 0.000 0.460 105 A N 0.384 123.256 122.820 0.087 0.000 2.343 105 A HA 0.548 4.869 4.320 0.001 0.000 0.308 105 A C -0.810 176.878 177.584 0.173 0.000 1.092 105 A CA -0.548 51.569 52.037 0.134 0.000 0.751 105 A CB 1.998 21.072 19.000 0.124 0.000 1.203 105 A HN -0.077 nan 8.150 nan 0.000 0.452 106 V N 2.842 122.899 119.914 0.238 0.000 2.495 106 V HA 0.554 4.675 4.120 0.001 0.000 0.298 106 V C -0.475 175.840 176.094 0.369 0.000 1.031 106 V CA -0.457 62.009 62.300 0.275 0.000 0.871 106 V CB 1.641 33.603 31.823 0.231 0.000 0.988 106 V HN 0.679 nan 8.190 nan 0.000 0.432 107 V N 5.388 125.487 119.914 0.308 0.000 2.487 107 V HA 0.542 4.663 4.120 0.001 0.000 0.298 107 V C -0.433 175.837 176.094 0.294 0.000 1.028 107 V CA -0.638 61.844 62.300 0.303 0.000 0.860 107 V CB 2.065 34.052 31.823 0.273 0.000 0.991 107 V HN 0.577 nan 8.190 nan 0.000 0.427 108 V N 6.240 126.342 119.914 0.314 0.000 2.409 108 V HA 0.537 4.658 4.120 0.001 0.000 0.291 108 V C -0.296 175.946 176.094 0.247 0.000 1.020 108 V CA -0.382 62.087 62.300 0.283 0.000 0.848 108 V CB 1.782 33.823 31.823 0.362 0.000 0.990 108 V HN 0.701 nan 8.190 nan 0.000 0.430 109 I N 6.323 127.006 120.570 0.187 0.000 2.404 109 I HA 0.504 4.675 4.170 0.001 0.000 0.293 109 I C -0.373 175.873 176.117 0.215 0.000 0.992 109 I CA -0.302 61.133 61.300 0.225 0.000 1.149 109 I CB 1.658 39.714 38.000 0.092 0.000 1.315 109 I HN 0.774 nan 8.210 nan 0.000 0.446 110 N N 6.680 125.537 118.700 0.262 0.000 2.225 110 N HA 0.527 5.268 4.740 0.001 0.000 0.298 110 N C -1.703 173.965 175.510 0.265 0.000 1.076 110 N CA -0.686 52.391 53.050 0.045 0.000 0.792 110 N CB 2.398 40.794 38.487 -0.152 0.000 1.498 110 N HN 0.738 nan 8.380 nan 0.000 0.474 111 W N 0.215 121.419 121.300 -0.159 0.000 3.146 111 W HA 0.654 5.315 4.660 0.001 0.000 0.319 111 W C -3.184 173.254 176.519 -0.135 0.000 1.258 111 W CA -1.506 55.792 57.345 -0.078 0.000 1.189 111 W CB 0.527 29.995 29.460 0.013 0.000 1.412 111 W HN 0.297 nan 8.180 nan 0.000 0.567 112 P HA 0.339 nan 4.420 nan 0.000 0.276 112 P C -0.569 176.789 177.300 0.098 0.000 1.252 112 P CA -0.083 63.141 63.100 0.207 0.000 0.802 112 P CB 1.748 33.533 31.700 0.143 0.000 1.035 113 L N -0.453 120.836 121.223 0.110 0.000 2.492 113 L HA 0.776 5.117 4.340 0.001 0.000 0.263 113 L C 1.107 177.999 176.870 0.037 0.000 1.062 113 L CA -0.454 54.420 54.840 0.057 0.000 0.817 113 L CB 0.410 42.503 42.059 0.056 0.000 1.441 113 L HN 0.742 nan 8.230 nan 0.000 0.493 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 114 G CA 0.000 45.109 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925