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 2vud_1_A 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 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.915 117.447 114.554 -0.037 0.000 2.888 2 T HA 0.449 4.801 4.350 0.004 0.000 0.301 2 T C -0.186 174.466 174.700 -0.080 0.000 1.001 2 T CA 0.272 62.339 62.100 -0.055 0.000 1.147 2 T CB 0.227 69.055 68.868 -0.066 0.000 0.931 2 T HN 0.510 nan 8.240 nan 0.000 0.541 3 Q N 0.793 120.542 119.800 -0.084 0.000 2.413 3 Q HA 0.543 4.885 4.340 0.004 0.000 0.276 3 Q C 0.903 176.805 176.000 -0.163 0.000 1.099 3 Q CA -0.457 55.282 55.803 -0.106 0.000 0.814 3 Q CB 2.100 30.818 28.738 -0.032 0.000 1.379 3 Q HN 0.993 nan 8.270 nan 0.000 0.436 4 G N 0.290 108.917 108.800 -0.288 0.000 2.143 4 G HA2 -0.222 3.740 3.960 0.004 0.000 0.249 4 G HA3 -0.222 3.740 3.960 0.004 0.000 0.249 4 G C -0.220 174.291 174.900 -0.648 0.000 0.981 4 G CA 0.205 45.099 45.100 -0.344 0.000 0.665 4 G HN 0.344 nan 8.290 nan 0.000 0.528 5 V N 0.745 120.173 119.914 -0.811 0.000 2.417 5 V HA 0.808 4.930 4.120 0.004 0.000 0.291 5 V C -0.363 175.225 176.094 -0.842 0.000 1.024 5 V CA -0.626 61.304 62.300 -0.617 0.000 0.861 5 V CB 1.186 32.834 31.823 -0.292 0.000 0.985 5 V HN 0.249 nan 8.190 nan 0.000 0.436 6 F N 1.193 121.119 119.950 -0.041 0.000 2.556 6 F HA 0.516 5.044 4.527 0.002 0.000 0.314 6 F C 0.432 176.162 175.800 -0.116 0.000 1.106 6 F CA -0.744 57.227 58.000 -0.048 0.000 0.911 6 F CB 2.070 41.047 39.000 -0.039 0.000 1.190 6 F HN 0.249 nan 8.300 nan 0.000 0.448 7 T N 4.739 119.349 114.554 0.093 0.000 2.762 7 T HA 0.539 4.891 4.350 0.004 0.000 0.303 7 T C -0.193 174.452 174.700 -0.090 0.000 0.977 7 T CA -0.328 61.762 62.100 -0.017 0.000 0.961 7 T CB 0.085 68.956 68.868 0.005 0.000 0.944 7 T HN 0.171 nan 8.240 nan 0.000 0.481 8 L N 5.628 126.674 121.223 -0.295 0.000 2.416 8 L HA 0.499 4.842 4.340 0.004 0.000 0.262 8 L C -1.780 174.908 176.870 -0.302 0.000 1.093 8 L CA -2.246 52.262 54.840 -0.552 0.000 0.801 8 L CB 0.067 41.525 42.059 -1.003 0.000 1.191 8 L HN 0.353 nan 8.230 nan 0.000 0.459 9 P HA 0.098 nan 4.420 nan 0.000 0.268 9 P C -0.972 176.255 177.300 -0.122 0.000 1.205 9 P CA -0.411 62.625 63.100 -0.108 0.000 0.771 9 P CB 0.470 32.157 31.700 -0.020 0.000 0.858 10 A N 3.397 126.178 122.820 -0.065 0.000 2.498 10 A HA 0.054 4.376 4.320 0.004 0.000 0.239 10 A C 0.913 178.477 177.584 -0.034 0.000 1.068 10 A CA -0.077 51.930 52.037 -0.049 0.000 0.766 10 A CB -0.779 18.204 19.000 -0.027 0.000 1.003 10 A HN 0.730 nan 8.150 nan 0.000 0.497 11 N N 0.126 118.813 118.700 -0.023 0.000 2.727 11 N HA -0.134 4.608 4.740 0.004 0.000 0.249 11 N C -0.524 174.988 175.510 0.003 0.000 1.048 11 N CA 1.634 54.682 53.050 -0.004 0.000 0.714 11 N CB -1.581 36.905 38.487 -0.002 0.000 0.959 11 N HN 0.721 nan 8.380 nan 0.000 0.544 12 T N 0.475 115.029 114.554 0.001 0.000 2.824 12 T HA 0.338 4.690 4.350 0.004 0.000 0.282 12 T C 0.715 175.462 174.700 0.078 0.000 0.993 12 T CA -0.702 61.409 62.100 0.019 0.000 0.967 12 T CB 2.072 70.921 68.868 -0.032 0.000 0.960 12 T HN 0.050 nan 8.240 nan 0.000 0.441 13 R N 1.883 122.426 120.500 0.072 0.000 2.623 13 R HA 0.417 4.760 4.340 0.004 0.000 0.271 13 R C -0.528 175.880 176.300 0.181 0.000 1.043 13 R CA 0.154 56.286 56.100 0.053 0.000 1.083 13 R CB 0.182 30.492 30.300 0.017 0.000 0.974 13 R HN 0.656 nan 8.270 nan 0.000 0.436 14 F N -1.747 118.212 119.950 0.014 0.000 2.613 14 F HA 0.640 5.170 4.527 0.005 0.000 0.310 14 F C -0.284 175.559 175.800 0.071 0.000 1.085 14 F CA -1.316 56.725 58.000 0.070 0.000 0.945 14 F CB 1.123 40.142 39.000 0.031 0.000 1.298 14 F HN 0.468 nan 8.300 nan 0.000 0.455 15 G N 0.829 109.762 108.800 0.222 0.000 2.367 15 G HA2 0.567 4.529 3.960 0.004 0.000 0.314 15 G HA3 0.567 4.529 3.960 0.004 0.000 0.314 15 G C -1.881 173.171 174.900 0.253 0.000 1.130 15 G CA -1.018 44.150 45.100 0.114 0.000 0.864 15 G HN 1.065 nan 8.290 nan 0.000 0.486 16 V N 1.624 121.649 119.914 0.186 0.000 2.577 16 V HA 0.807 4.930 4.120 0.004 0.000 0.303 16 V C -0.613 175.567 176.094 0.144 0.000 1.042 16 V CA -0.362 62.101 62.300 0.271 0.000 0.872 16 V CB 2.115 34.186 31.823 0.414 0.000 0.998 16 V HN 0.848 nan 8.190 nan 0.000 0.423 17 T N 5.883 120.476 114.554 0.065 0.000 2.886 17 T HA 0.833 5.185 4.350 0.004 0.000 0.292 17 T C -0.540 173.994 174.700 -0.275 0.000 1.012 17 T CA -0.118 61.855 62.100 -0.211 0.000 0.982 17 T CB 1.668 70.401 68.868 -0.225 0.000 1.018 17 T HN 1.166 nan 8.240 nan 0.000 0.451 18 A N 2.700 125.209 122.820 -0.518 0.000 2.355 18 A HA 0.908 5.230 4.320 0.004 0.000 0.317 18 A C -1.248 176.008 177.584 -0.546 0.000 1.094 18 A CA -0.700 51.150 52.037 -0.312 0.000 0.764 18 A CB 0.674 19.662 19.000 -0.020 0.000 1.230 18 A HN 0.697 nan 8.150 nan 0.000 0.448 19 F N 0.774 120.737 119.950 0.022 0.000 2.538 19 F HA 0.748 5.277 4.527 0.003 0.000 0.325 19 F C 0.612 176.429 175.800 0.028 0.000 1.066 19 F CA -0.527 57.481 58.000 0.013 0.000 0.946 19 F CB 2.381 41.391 39.000 0.016 0.000 1.199 19 F HN 0.696 nan 8.300 nan 0.000 0.473 20 A N 1.499 124.438 122.820 0.198 0.000 2.355 20 A HA 0.693 5.015 4.320 0.004 0.000 0.317 20 A C -0.904 176.741 177.584 0.101 0.000 1.094 20 A CA -0.672 51.438 52.037 0.122 0.000 0.764 20 A CB 0.852 19.897 19.000 0.076 0.000 1.230 20 A HN 0.789 nan 8.150 nan 0.000 0.448 21 N N 1.193 119.937 118.700 0.074 0.000 2.711 21 N HA 0.317 5.059 4.740 0.004 0.000 0.263 21 N C -1.252 174.276 175.510 0.029 0.000 1.667 21 N CA 0.064 53.143 53.050 0.048 0.000 0.785 21 N CB 1.408 39.920 38.487 0.042 0.000 1.231 21 N HN 0.597 nan 8.380 nan 0.000 0.503 22 S N -0.783 114.933 115.700 0.026 0.000 2.567 22 S HA 0.235 4.708 4.470 0.004 0.000 0.270 22 S C 0.954 175.562 174.600 0.013 0.000 1.152 22 S CA -0.320 57.888 58.200 0.014 0.000 0.835 22 S CB 0.931 64.137 63.200 0.010 0.000 1.115 22 S HN 0.249 nan 8.310 nan 0.000 0.459 23 S N 1.615 117.319 115.700 0.007 0.000 2.423 23 S HA 0.185 4.658 4.470 0.004 0.000 0.231 23 S C 1.033 175.638 174.600 0.009 0.000 1.014 23 S CA 0.655 58.859 58.200 0.007 0.000 0.965 23 S CB -0.798 62.404 63.200 0.003 0.000 0.785 23 S HN 1.112 nan 8.310 nan 0.000 0.495 24 G N 0.811 109.616 108.800 0.008 0.000 2.425 24 G HA2 0.490 4.453 3.960 0.004 0.000 0.302 24 G HA3 0.490 4.453 3.960 0.004 0.000 0.302 24 G C -0.647 174.263 174.900 0.017 0.000 1.159 24 G CA -0.617 44.489 45.100 0.010 0.000 0.865 24 G HN 0.209 nan 8.290 nan 0.000 0.515 25 T N 2.543 117.108 114.554 0.018 0.000 2.834 25 T HA 0.179 4.531 4.350 0.004 0.000 0.298 25 T C 0.116 174.834 174.700 0.030 0.000 0.966 25 T CA 0.053 62.167 62.100 0.024 0.000 1.141 25 T CB 0.783 69.664 68.868 0.022 0.000 0.905 25 T HN 0.374 nan 8.240 nan 0.000 0.535 26 Q N 2.485 122.309 119.800 0.040 0.000 2.257 26 Q HA 0.359 4.701 4.340 0.004 0.000 0.255 26 Q C -0.306 175.731 176.000 0.061 0.000 0.920 26 Q CA -0.245 55.589 55.803 0.051 0.000 0.927 26 Q CB 1.553 30.330 28.738 0.065 0.000 1.229 26 Q HN 0.534 nan 8.270 nan 0.000 0.433 27 T N 1.938 116.525 114.554 0.056 0.000 2.809 27 T HA 0.414 4.766 4.350 0.004 0.000 0.296 27 T C -0.241 174.496 174.700 0.062 0.000 1.015 27 T CA -0.432 61.702 62.100 0.057 0.000 0.954 27 T CB 0.929 69.817 68.868 0.034 0.000 0.950 27 T HN 0.215 nan 8.240 nan 0.000 0.450 28 V N 5.246 125.212 119.914 0.087 0.000 2.370 28 V HA 0.427 4.550 4.120 0.004 0.000 0.283 28 V C 0.011 176.088 176.094 -0.028 0.000 1.023 28 V CA -0.988 61.362 62.300 0.084 0.000 0.857 28 V CB 1.228 33.175 31.823 0.206 0.000 0.985 28 V HN 0.761 nan 8.190 nan 0.000 0.443 29 N N 3.179 121.861 118.700 -0.031 0.000 2.400 29 N HA 0.543 5.285 4.740 0.004 0.000 0.288 29 N C -1.031 174.445 175.510 -0.057 0.000 1.024 29 N CA -0.313 52.687 53.050 -0.083 0.000 0.894 29 N CB 2.583 41.042 38.487 -0.048 0.000 1.173 29 N HN 0.382 nan 8.380 nan 0.000 0.487 30 V N 3.490 123.342 119.914 -0.103 0.000 2.357 30 V HA 0.399 4.521 4.120 0.004 0.000 0.284 30 V C -0.157 175.938 176.094 0.001 0.000 1.018 30 V CA -0.717 61.575 62.300 -0.012 0.000 0.841 30 V CB 1.220 33.047 31.823 0.006 0.000 0.991 30 V HN 0.420 nan 8.190 nan 0.000 0.437 31 L N 5.614 126.855 121.223 0.029 0.000 2.309 31 L HA 0.664 5.006 4.340 0.004 0.000 0.282 31 L C -0.210 176.687 176.870 0.044 0.000 1.036 31 L CA -0.221 54.631 54.840 0.020 0.000 0.806 31 L CB 1.907 43.968 42.059 0.004 0.000 1.220 31 L HN 0.379 nan 8.230 nan 0.000 0.429 32 V N 2.760 122.699 119.914 0.041 0.000 2.483 32 V HA 0.353 4.476 4.120 0.004 0.000 0.297 32 V C 0.168 176.271 176.094 0.016 0.000 1.027 32 V CA -0.764 61.564 62.300 0.047 0.000 0.855 32 V CB 1.388 33.267 31.823 0.094 0.000 0.995 32 V HN 0.858 nan 8.190 nan 0.000 0.424 33 N N 4.174 122.874 118.700 -0.000 0.000 2.740 33 N HA -0.241 4.501 4.740 0.004 0.000 0.248 33 N C 0.392 175.897 175.510 -0.009 0.000 1.062 33 N CA 1.188 54.233 53.050 -0.008 0.000 0.704 33 N CB -1.278 37.206 38.487 -0.005 0.000 0.968 33 N HN 1.001 nan 8.380 nan 0.000 0.547 34 N N -2.119 116.575 118.700 -0.010 0.000 2.782 34 N HA -0.217 4.525 4.740 0.004 0.000 0.251 34 N C -1.422 174.082 175.510 -0.010 0.000 1.101 34 N CA 1.379 54.422 53.050 -0.012 0.000 0.764 34 N CB -0.399 38.080 38.487 -0.014 0.000 1.122 34 N HN 0.539 nan 8.380 nan 0.000 0.561 35 E N -0.173 120.023 120.200 -0.007 0.000 2.293 35 E HA 0.277 4.630 4.350 0.004 0.000 0.270 35 E C -0.417 176.177 176.600 -0.011 0.000 0.879 35 E CA -0.511 55.883 56.400 -0.009 0.000 0.756 35 E CB 1.342 31.037 29.700 -0.009 0.000 1.208 35 E HN 0.005 nan 8.360 nan 0.000 0.428 36 T N 1.719 116.262 114.554 -0.019 0.000 2.829 36 T HA 0.206 4.558 4.350 0.004 0.000 0.293 36 T C 0.900 175.578 174.700 -0.037 0.000 0.970 36 T CA 0.315 62.395 62.100 -0.032 0.000 1.168 36 T CB 0.685 69.529 68.868 -0.041 0.000 0.911 36 T HN 0.560 nan 8.240 nan 0.000 0.535 37 A N 2.705 125.499 122.820 -0.042 0.000 2.055 37 A HA 0.730 5.052 4.320 0.004 0.000 0.205 37 A C 1.037 178.565 177.584 -0.094 0.000 1.235 37 A CA 0.375 52.386 52.037 -0.045 0.000 0.822 37 A CB 0.408 19.406 19.000 -0.003 0.000 0.903 37 A HN 0.966 nan 8.150 nan 0.000 0.473 38 A N -1.131 121.590 122.820 -0.165 0.000 2.549 38 A HA 0.661 4.984 4.320 0.004 0.000 0.297 38 A C -0.831 176.482 177.584 -0.451 0.000 1.061 38 A CA -0.272 51.573 52.037 -0.321 0.000 0.690 38 A CB 1.035 19.778 19.000 -0.429 0.000 1.287 38 A HN 0.129 nan 8.150 nan 0.000 0.402 39 T N 1.798 116.065 114.554 -0.479 0.000 2.928 39 T HA 0.663 5.015 4.350 0.004 0.000 0.296 39 T C -1.301 173.220 174.700 -0.298 0.000 1.000 39 T CA -0.073 61.800 62.100 -0.378 0.000 0.989 39 T CB 0.420 69.201 68.868 -0.145 0.000 1.005 39 T HN 0.365 nan 8.240 nan 0.000 0.442 40 F N 1.772 121.725 119.950 0.005 0.000 2.522 40 F HA 0.810 5.339 4.527 0.003 0.000 0.324 40 F C 0.682 176.482 175.800 0.000 0.000 1.077 40 F CA -1.183 56.815 58.000 -0.005 0.000 0.944 40 F CB 2.006 40.998 39.000 -0.013 0.000 1.175 40 F HN 0.599 nan 8.300 nan 0.000 0.468 41 S N 0.153 115.972 115.700 0.199 0.000 2.550 41 S HA 0.979 5.451 4.470 0.004 0.000 0.270 41 S C -0.734 173.908 174.600 0.071 0.000 1.145 41 S CA -0.351 57.914 58.200 0.108 0.000 0.852 41 S CB 1.975 65.219 63.200 0.073 0.000 1.119 41 S HN 1.516 nan 8.310 nan 0.000 0.465 42 G N 0.428 109.260 108.800 0.053 0.000 2.313 42 G HA2 0.459 4.421 3.960 0.004 0.000 0.296 42 G HA3 0.459 4.421 3.960 0.004 0.000 0.296 42 G C -2.478 172.442 174.900 0.033 0.000 1.356 42 G CA -0.570 44.550 45.100 0.034 0.000 0.833 42 G HN 0.774 nan 8.290 nan 0.000 0.552 43 Q N -0.123 119.693 119.800 0.026 0.000 2.305 43 Q HA 0.712 5.054 4.340 0.004 0.000 0.271 43 Q C -1.406 174.609 176.000 0.026 0.000 1.046 43 Q CA -0.607 55.212 55.803 0.027 0.000 0.798 43 Q CB 1.988 30.739 28.738 0.021 0.000 1.286 43 Q HN 1.146 nan 8.270 nan 0.000 0.435 44 S N 1.125 116.844 115.700 0.032 0.000 2.543 44 S HA 0.421 4.893 4.470 0.004 0.000 0.274 44 S C -0.320 174.301 174.600 0.034 0.000 1.149 44 S CA 0.083 58.303 58.200 0.033 0.000 0.866 44 S CB 1.189 64.414 63.200 0.042 0.000 1.111 44 S HN 0.651 nan 8.310 nan 0.000 0.457 45 T N 0.567 115.137 114.554 0.027 0.000 3.176 45 T HA 0.386 4.739 4.350 0.004 0.000 0.263 45 T C 0.091 174.806 174.700 0.024 0.000 1.021 45 T CA -0.356 61.758 62.100 0.024 0.000 0.905 45 T CB -0.356 68.522 68.868 0.016 0.000 1.057 45 T HN 0.439 nan 8.240 nan 0.000 0.558 46 N N 2.071 120.789 118.700 0.031 0.000 2.433 46 N HA 0.195 4.937 4.740 0.004 0.000 0.270 46 N C 0.023 175.560 175.510 0.046 0.000 1.354 46 N CA -0.194 52.874 53.050 0.029 0.000 0.889 46 N CB 0.444 38.946 38.487 0.024 0.000 1.285 46 N HN 0.335 nan 8.380 nan 0.000 0.503 47 N N 0.566 119.306 118.700 0.065 0.000 2.714 47 N HA -0.209 4.533 4.740 0.004 0.000 0.250 47 N C -0.362 175.270 175.510 0.202 0.000 1.117 47 N CA 0.693 53.812 53.050 0.114 0.000 0.719 47 N CB -0.893 37.610 38.487 0.027 0.000 1.081 47 N HN 0.458 nan 8.380 nan 0.000 0.557 48 A N -0.629 122.272 122.820 0.135 0.000 2.445 48 A HA 0.420 4.742 4.320 0.004 0.000 0.242 48 A C 0.564 178.203 177.584 0.090 0.000 1.075 48 A CA -0.082 52.017 52.037 0.104 0.000 0.777 48 A CB 0.644 19.672 19.000 0.047 0.000 1.013 48 A HN 0.256 nan 8.150 nan 0.000 0.493 49 V N 3.996 123.910 119.914 -0.000 0.000 2.415 49 V HA 0.051 4.173 4.120 0.004 0.000 0.267 49 V C 1.343 177.319 176.094 -0.196 0.000 1.042 49 V CA 0.738 62.907 62.300 -0.219 0.000 1.000 49 V CB 0.171 31.831 31.823 -0.271 0.000 1.015 49 V HN 0.788 nan 8.190 nan 0.000 0.478 50 I N 2.131 122.570 120.570 -0.218 0.000 3.419 50 I HA 0.563 4.736 4.170 0.004 0.000 0.286 50 I C 0.864 176.812 176.117 -0.282 0.000 1.268 50 I CA 0.516 61.722 61.300 -0.156 0.000 1.414 50 I CB 0.130 38.103 38.000 -0.045 0.000 1.074 50 I HN 0.611 nan 8.210 nan 0.000 0.457 51 G N -0.126 108.315 108.800 -0.598 0.000 2.556 51 G HA2 0.472 4.434 3.960 0.004 0.000 0.294 51 G HA3 0.472 4.434 3.960 0.004 0.000 0.294 51 G C -1.457 172.699 174.900 -1.240 0.000 1.516 51 G CA -0.191 44.256 45.100 -1.088 0.000 0.824 51 G HN 0.018 nan 8.290 nan 0.000 0.535 52 T N -0.505 113.536 114.554 -0.854 0.000 2.982 52 T HA 0.731 5.084 4.350 0.004 0.000 0.321 52 T C -1.188 173.426 174.700 -0.143 0.000 1.229 52 T CA -0.368 61.458 62.100 -0.458 0.000 1.044 52 T CB 1.926 70.623 68.868 -0.285 0.000 1.184 52 T HN 0.861 nan 8.240 nan 0.000 0.477 53 Q N 2.295 122.112 119.800 0.028 0.000 2.522 53 Q HA 0.643 4.985 4.340 0.004 0.000 0.285 53 Q C -1.990 174.001 176.000 -0.014 0.000 0.982 53 Q CA -0.803 55.047 55.803 0.079 0.000 0.805 53 Q CB 2.317 31.200 28.738 0.240 0.000 1.457 53 Q HN 0.554 nan 8.270 nan 0.000 0.394 54 V N 3.751 123.619 119.914 -0.076 0.000 2.398 54 V HA 0.542 4.664 4.120 0.004 0.000 0.286 54 V C -0.397 175.531 176.094 -0.277 0.000 1.026 54 V CA -0.369 61.825 62.300 -0.177 0.000 0.868 54 V CB 1.136 32.892 31.823 -0.111 0.000 0.982 54 V HN 0.616 nan 8.190 nan 0.000 0.443 55 L N 3.525 124.401 121.223 -0.578 0.000 2.283 55 L HA 0.657 4.999 4.340 0.004 0.000 0.259 55 L C -0.240 176.302 176.870 -0.547 0.000 1.027 55 L CA -0.788 53.697 54.840 -0.593 0.000 0.828 55 L CB 2.063 43.709 42.059 -0.688 0.000 1.380 55 L HN 0.484 nan 8.230 nan 0.000 0.425 56 N N -0.370 118.209 118.700 -0.201 0.000 2.430 56 N HA 0.153 4.896 4.740 0.004 0.000 0.292 56 N C 0.552 176.170 175.510 0.180 0.000 1.051 56 N CA -0.086 52.958 53.050 -0.011 0.000 0.917 56 N CB 2.000 40.478 38.487 -0.015 0.000 1.164 56 N HN 0.682 nan 8.380 nan 0.000 0.484 57 S N 1.575 117.412 115.700 0.229 0.000 2.489 57 S HA 0.161 4.633 4.470 0.004 0.000 0.228 57 S C 1.139 175.765 174.600 0.042 0.000 0.995 57 S CA 0.533 58.822 58.200 0.149 0.000 0.934 57 S CB -0.660 62.507 63.200 -0.055 0.000 0.771 57 S HN 1.014 nan 8.310 nan 0.000 0.522 58 G N 1.260 110.079 108.800 0.032 0.000 2.741 58 G HA2 -0.267 3.695 3.960 0.004 0.000 0.222 58 G HA3 -0.267 3.695 3.960 0.004 0.000 0.222 58 G C 0.693 175.587 174.900 -0.009 0.000 1.364 58 G CA 0.379 45.485 45.100 0.010 0.000 0.866 58 G HN 1.146 nan 8.290 nan 0.000 0.555 59 S N -0.970 114.725 115.700 -0.009 0.000 2.399 59 S HA -0.078 4.394 4.470 0.004 0.000 0.231 59 S C 2.514 177.103 174.600 -0.019 0.000 1.022 59 S CA 2.432 60.624 58.200 -0.012 0.000 0.983 59 S CB -0.462 62.732 63.200 -0.009 0.000 0.803 59 S HN 2.193 nan 8.310 nan 0.000 0.480 60 S N 0.406 116.092 115.700 -0.023 0.000 2.470 60 S HA 0.445 4.917 4.470 0.004 0.000 0.222 60 S C 1.841 176.412 174.600 -0.048 0.000 1.024 60 S CA 0.591 58.773 58.200 -0.029 0.000 0.931 60 S CB -0.726 62.458 63.200 -0.026 0.000 0.791 60 S HN 1.462 nan 8.310 nan 0.000 0.513 61 G N 0.948 109.710 108.800 -0.063 0.000 2.184 61 G HA2 -0.302 3.660 3.960 0.004 0.000 0.264 61 G HA3 -0.302 3.660 3.960 0.004 0.000 0.264 61 G C 0.044 174.863 174.900 -0.135 0.000 0.975 61 G CA 0.429 45.459 45.100 -0.117 0.000 0.642 61 G HN 0.725 nan 8.290 nan 0.000 0.536 62 K N 0.849 121.199 120.400 -0.084 0.000 2.316 62 K HA 0.568 4.891 4.320 0.004 0.000 0.289 62 K C -0.044 176.511 176.600 -0.074 0.000 1.070 62 K CA -0.267 55.976 56.287 -0.073 0.000 0.928 62 K CB 0.934 33.405 32.500 -0.048 0.000 1.039 62 K HN 0.214 nan 8.250 nan 0.000 0.480 63 V N 5.073 124.935 119.914 -0.086 0.000 2.540 63 V HA 0.414 4.537 4.120 0.004 0.000 0.302 63 V C -0.614 175.489 176.094 0.014 0.000 1.035 63 V CA -0.817 61.446 62.300 -0.062 0.000 0.873 63 V CB 1.530 33.205 31.823 -0.247 0.000 0.992 63 V HN 0.778 nan 8.190 nan 0.000 0.428 64 Q N 2.944 122.759 119.800 0.024 0.000 2.356 64 Q HA 0.733 5.076 4.340 0.004 0.000 0.270 64 Q C -1.910 174.127 176.000 0.062 0.000 1.058 64 Q CA -0.517 55.289 55.803 0.006 0.000 0.802 64 Q CB 2.539 31.257 28.738 -0.033 0.000 1.303 64 Q HN 0.580 nan 8.270 nan 0.000 0.444 65 V N 3.692 123.655 119.914 0.082 0.000 2.435 65 V HA 0.437 4.559 4.120 0.004 0.000 0.290 65 V C -0.590 175.544 176.094 0.067 0.000 1.030 65 V CA -0.531 61.838 62.300 0.114 0.000 0.881 65 V CB 1.629 33.578 31.823 0.211 0.000 0.983 65 V HN 0.807 nan 8.190 nan 0.000 0.445 66 Q N 2.809 122.642 119.800 0.054 0.000 2.372 66 Q HA 0.741 5.083 4.340 0.004 0.000 0.273 66 Q C -1.613 174.418 176.000 0.050 0.000 1.078 66 Q CA -0.694 55.133 55.803 0.041 0.000 0.806 66 Q CB 3.105 31.854 28.738 0.018 0.000 1.332 66 Q HN 0.569 nan 8.270 nan 0.000 0.435 67 V N 1.295 121.240 119.914 0.053 0.000 2.588 67 V HA 0.547 4.669 4.120 0.004 0.000 0.304 67 V C -0.685 175.431 176.094 0.038 0.000 1.042 67 V CA -0.586 61.748 62.300 0.057 0.000 0.877 67 V CB 2.047 33.915 31.823 0.074 0.000 0.996 67 V HN 0.723 nan 8.190 nan 0.000 0.425 68 S N 2.962 118.682 115.700 0.033 0.000 2.532 68 S HA 0.807 5.279 4.470 0.004 0.000 0.299 68 S C -0.744 173.869 174.600 0.021 0.000 1.105 68 S CA -0.579 57.634 58.200 0.022 0.000 1.018 68 S CB 1.940 65.149 63.200 0.016 0.000 1.021 68 S HN 0.492 nan 8.310 nan 0.000 0.483 69 V N 3.272 123.194 119.914 0.014 0.000 2.638 69 V HA 0.510 4.633 4.120 0.004 0.000 0.306 69 V C 0.364 176.461 176.094 0.006 0.000 1.052 69 V CA -0.947 61.360 62.300 0.011 0.000 0.885 69 V CB 1.588 33.414 31.823 0.006 0.000 0.999 69 V HN 0.970 nan 8.190 nan 0.000 0.424 70 N N 2.788 121.491 118.700 0.007 0.000 2.693 70 N HA -0.217 4.525 4.740 0.004 0.000 0.249 70 N C 1.052 176.564 175.510 0.004 0.000 1.119 70 N CA 2.127 55.179 53.050 0.004 0.000 0.717 70 N CB -0.974 37.514 38.487 0.001 0.000 1.071 70 N HN 1.831 nan 8.380 nan 0.000 0.555 71 G N -1.958 106.845 108.800 0.005 0.000 2.176 71 G HA2 -0.323 3.639 3.960 0.004 0.000 0.253 71 G HA3 -0.323 3.639 3.960 0.004 0.000 0.253 71 G C -0.014 174.888 174.900 0.004 0.000 0.979 71 G CA 0.493 45.596 45.100 0.004 0.000 0.641 71 G HN 0.609 nan 8.290 nan 0.000 0.530 72 R N 0.252 120.754 120.500 0.004 0.000 2.621 72 R HA 0.612 4.955 4.340 0.004 0.000 0.292 72 R C -2.853 173.451 176.300 0.006 0.000 0.969 72 R CA -1.997 54.105 56.100 0.003 0.000 0.887 72 R CB 1.686 31.987 30.300 0.001 0.000 1.180 72 R HN 0.024 nan 8.270 nan 0.000 0.450 73 P HA 0.089 nan 4.420 nan 0.000 0.268 73 P C -0.663 176.645 177.300 0.012 0.000 1.204 73 P CA 0.086 63.194 63.100 0.013 0.000 0.768 73 P CB 0.871 32.578 31.700 0.013 0.000 0.842 74 S N 1.519 117.229 115.700 0.017 0.000 2.592 74 S HA 0.130 4.603 4.470 0.004 0.000 0.271 74 S C 0.028 174.649 174.600 0.036 0.000 1.326 74 S CA -0.291 57.914 58.200 0.009 0.000 1.024 74 S CB 0.171 63.375 63.200 0.006 0.000 0.921 74 S HN 0.468 nan 8.310 nan 0.000 0.527 75 D N 1.132 121.555 120.400 0.038 0.000 2.351 75 D HA 0.325 4.968 4.640 0.004 0.000 0.251 75 D C -0.783 175.651 176.300 0.225 0.000 1.137 75 D CA -0.022 54.053 54.000 0.125 0.000 0.879 75 D CB 0.319 41.224 40.800 0.175 0.000 1.181 75 D HN 0.272 nan 8.370 nan 0.000 0.448 76 L N 3.409 124.745 121.223 0.187 0.000 2.331 76 L HA 0.602 4.944 4.340 0.004 0.000 0.275 76 L C -0.406 176.548 176.870 0.140 0.000 1.022 76 L CA -1.245 53.701 54.840 0.178 0.000 0.812 76 L CB 1.692 43.811 42.059 0.100 0.000 1.257 76 L HN 0.260 nan 8.230 nan 0.000 0.435 77 V N -0.523 119.467 119.914 0.128 0.000 2.735 77 V HA 0.946 5.068 4.120 0.004 0.000 0.310 77 V C -0.355 175.789 176.094 0.084 0.000 1.061 77 V CA -0.447 61.869 62.300 0.027 0.000 0.913 77 V CB 1.557 33.310 31.823 -0.115 0.000 1.005 77 V HN 0.876 nan 8.190 nan 0.000 0.428 78 S N 1.829 117.576 115.700 0.078 0.000 2.570 78 S HA 1.021 5.493 4.470 0.004 0.000 0.270 78 S C -0.619 174.089 174.600 0.179 0.000 1.149 78 S CA -0.241 58.066 58.200 0.179 0.000 0.837 78 S CB 1.732 65.055 63.200 0.205 0.000 1.124 78 S HN 2.603 nan 8.310 nan 0.000 0.465 79 A N 0.674 123.658 122.820 0.272 0.000 2.608 79 A HA 0.763 5.085 4.320 0.004 0.000 0.292 79 A C -1.582 176.155 177.584 0.254 0.000 1.066 79 A CA -0.666 51.510 52.037 0.232 0.000 0.676 79 A CB 1.625 20.692 19.000 0.112 0.000 1.277 79 A HN 0.941 nan 8.150 nan 0.000 0.413 80 Q N 0.807 120.737 119.800 0.215 0.000 2.312 80 Q HA 0.693 5.035 4.340 0.004 0.000 0.263 80 Q C -1.690 174.352 176.000 0.070 0.000 0.995 80 Q CA -0.601 55.279 55.803 0.128 0.000 0.853 80 Q CB 1.830 30.685 28.738 0.195 0.000 1.300 80 Q HN 0.684 nan 8.270 nan 0.000 0.448 81 V N 5.205 125.143 119.914 0.040 0.000 2.656 81 V HA 0.536 4.658 4.120 0.004 0.000 0.307 81 V C -0.499 175.612 176.094 0.028 0.000 1.051 81 V CA -0.691 61.632 62.300 0.038 0.000 0.893 81 V CB 1.826 33.664 31.823 0.026 0.000 0.999 81 V HN 0.723 nan 8.190 nan 0.000 0.426 82 I N 5.190 125.760 120.570 -0.001 0.000 2.418 82 I HA 0.484 4.657 4.170 0.004 0.000 0.287 82 I C -0.743 175.371 176.117 -0.004 0.000 1.008 82 I CA -0.405 60.868 61.300 -0.043 0.000 1.104 82 I CB 1.734 39.697 38.000 -0.062 0.000 1.264 82 I HN 0.326 nan 8.210 nan 0.000 0.438 83 L N 4.953 126.182 121.223 0.009 0.000 2.309 83 L HA 0.342 4.684 4.340 0.004 0.000 0.282 83 L C 1.133 177.999 176.870 -0.007 0.000 1.036 83 L CA -0.512 54.341 54.840 0.022 0.000 0.806 83 L CB 1.617 43.724 42.059 0.080 0.000 1.220 83 L HN 0.732 nan 8.230 nan 0.000 0.429 84 T N 2.263 116.815 114.554 -0.004 0.000 3.799 84 T HA -0.277 4.075 4.350 0.004 0.000 0.358 84 T C 0.995 175.686 174.700 -0.015 0.000 0.759 84 T CA 1.294 63.389 62.100 -0.008 0.000 1.869 84 T CB -1.181 67.683 68.868 -0.005 0.000 1.837 84 T HN 0.892 nan 8.240 nan 0.000 0.762 85 N N -0.560 118.128 118.700 -0.019 0.000 2.708 85 N HA -0.171 4.571 4.740 0.004 0.000 0.251 85 N C 0.501 175.992 175.510 -0.032 0.000 1.123 85 N CA 2.093 55.132 53.050 -0.019 0.000 0.739 85 N CB -0.473 38.010 38.487 -0.006 0.000 1.113 85 N HN 0.803 nan 8.380 nan 0.000 0.561 86 E N -1.608 118.558 120.200 -0.057 0.000 2.717 86 E HA 0.188 4.541 4.350 0.004 0.000 0.204 86 E C -0.121 176.385 176.600 -0.156 0.000 0.911 86 E CA -0.146 56.209 56.400 -0.075 0.000 1.370 86 E CB 0.033 29.703 29.700 -0.050 0.000 1.315 86 E HN 0.242 nan 8.360 nan 0.000 0.643 87 L N 2.685 123.798 121.223 -0.183 0.000 2.282 87 L HA 0.391 4.733 4.340 0.004 0.000 0.288 87 L C -1.179 175.409 176.870 -0.470 0.000 1.033 87 L CA -0.292 54.355 54.840 -0.321 0.000 0.807 87 L CB 0.925 42.850 42.059 -0.224 0.000 1.209 87 L HN -0.154 nan 8.230 nan 0.000 0.423 88 N N 4.651 122.845 118.700 -0.843 0.000 2.342 88 N HA 0.594 5.336 4.740 0.004 0.000 0.293 88 N C -1.606 173.242 175.510 -1.103 0.000 1.026 88 N CA -0.086 52.313 53.050 -1.085 0.000 0.857 88 N CB 1.232 38.462 38.487 -2.096 0.000 1.256 88 N HN 0.321 nan 8.380 nan 0.000 0.484 89 F N 0.807 120.453 119.950 -0.507 0.000 2.482 89 F HA 0.698 5.226 4.527 0.002 0.000 0.331 89 F C 0.074 175.699 175.800 -0.292 0.000 1.115 89 F CA -1.066 56.750 58.000 -0.307 0.000 0.955 89 F CB 1.746 40.645 39.000 -0.169 0.000 1.136 89 F HN 0.394 nan 8.300 nan 0.000 0.452 90 A N 5.277 128.034 122.820 -0.105 0.000 2.285 90 A HA 0.815 5.137 4.320 0.004 0.000 0.310 90 A C -1.152 176.299 177.584 -0.221 0.000 1.266 90 A CA -0.525 51.241 52.037 -0.452 0.000 0.832 90 A CB 0.395 18.691 19.000 -1.173 0.000 1.163 90 A HN 0.788 nan 8.150 nan 0.000 0.499 91 L N 2.826 124.042 121.223 -0.013 0.000 2.329 91 L HA 0.706 5.048 4.340 0.004 0.000 0.279 91 L C -0.757 176.267 176.870 0.256 0.000 1.014 91 L CA -0.927 53.992 54.840 0.131 0.000 0.814 91 L CB 1.970 44.085 42.059 0.093 0.000 1.257 91 L HN 0.387 nan 8.230 nan 0.000 0.424 92 V N 1.494 121.558 119.914 0.250 0.000 2.638 92 V HA 0.741 4.863 4.120 0.004 0.000 0.306 92 V C 0.252 176.471 176.094 0.208 0.000 1.052 92 V CA -0.495 61.962 62.300 0.261 0.000 0.885 92 V CB 1.815 33.818 31.823 0.299 0.000 0.999 92 V HN 0.873 nan 8.190 nan 0.000 0.424 93 G N 2.345 111.262 108.800 0.195 0.000 2.473 93 G HA2 0.803 4.765 3.960 0.004 0.000 0.321 93 G HA3 0.803 4.765 3.960 0.004 0.000 0.321 93 G C -0.630 174.432 174.900 0.270 0.000 1.200 93 G CA -0.391 44.840 45.100 0.218 0.000 0.963 93 G HN 0.994 nan 8.290 nan 0.000 0.483 94 S N -0.607 115.234 115.700 0.236 0.000 2.541 94 S HA 0.668 5.140 4.470 0.004 0.000 0.271 94 S C -1.355 173.201 174.600 -0.073 0.000 1.133 94 S CA -0.893 57.398 58.200 0.152 0.000 0.876 94 S CB 2.539 65.800 63.200 0.103 0.000 1.105 94 S HN 0.661 nan 8.310 nan 0.000 0.470 95 E N 0.702 120.721 120.200 -0.303 0.000 2.199 95 E HA 0.477 4.830 4.350 0.004 0.000 0.265 95 E C -0.536 175.922 176.600 -0.237 0.000 0.882 95 E CA -0.569 55.524 56.400 -0.512 0.000 0.759 95 E CB 1.412 30.383 29.700 -1.215 0.000 1.148 95 E HN 0.705 nan 8.360 nan 0.000 0.412 96 D N 2.331 122.637 120.400 -0.157 0.000 2.407 96 D HA 0.225 4.867 4.640 0.004 0.000 0.208 96 D C 0.777 177.033 176.300 -0.074 0.000 1.083 96 D CA 0.242 54.192 54.000 -0.083 0.000 0.844 96 D CB 0.525 41.299 40.800 -0.044 0.000 0.967 96 D HN 0.390 nan 8.370 nan 0.000 0.506 97 G N -0.247 108.494 108.800 -0.098 0.000 3.291 97 G HA2 0.400 4.362 3.960 0.004 0.000 0.173 97 G HA3 0.400 4.362 3.960 0.004 0.000 0.173 97 G C 0.504 175.362 174.900 -0.068 0.000 1.099 97 G CA 0.168 45.229 45.100 -0.066 0.000 0.794 97 G HN 0.148 nan 8.290 nan 0.000 0.651 98 T N -1.994 112.531 114.554 -0.048 0.000 2.975 98 T HA 0.126 4.478 4.350 0.004 0.000 0.261 98 T C 1.133 175.821 174.700 -0.020 0.000 0.984 98 T CA 1.122 63.205 62.100 -0.028 0.000 0.911 98 T CB 0.414 69.274 68.868 -0.013 0.000 1.127 98 T HN 0.399 nan 8.240 nan 0.000 0.514 99 D N 1.624 122.006 120.400 -0.029 0.000 2.347 99 D HA -0.027 4.616 4.640 0.004 0.000 0.213 99 D C 0.300 176.607 176.300 0.011 0.000 0.985 99 D CA 0.005 54.000 54.000 -0.008 0.000 0.879 99 D CB -0.725 40.070 40.800 -0.009 0.000 0.919 99 D HN 0.221 nan 8.370 nan 0.000 0.526 100 N N 1.569 120.258 118.700 -0.018 0.000 2.735 100 N HA -0.164 4.579 4.740 0.004 0.000 0.248 100 N C 0.054 175.672 175.510 0.180 0.000 1.083 100 N CA 1.213 54.308 53.050 0.074 0.000 0.703 100 N CB -1.441 37.169 38.487 0.206 0.000 1.005 100 N HN 0.614 nan 8.380 nan 0.000 0.550 101 D N -1.501 118.937 120.400 0.064 0.000 2.289 101 D HA -0.102 4.540 4.640 0.004 0.000 0.207 101 D C 0.708 177.121 176.300 0.188 0.000 0.966 101 D CA 0.356 54.421 54.000 0.108 0.000 0.868 101 D CB -0.371 40.456 40.800 0.044 0.000 0.943 101 D HN 0.525 nan 8.370 nan 0.000 0.514 102 Y N 0.205 120.517 120.300 0.021 0.000 4.409 102 Y HA -0.287 4.266 4.550 0.005 0.000 0.228 102 Y C 0.762 176.684 175.900 0.037 0.000 1.108 102 Y CA 0.793 58.910 58.100 0.029 0.000 1.955 102 Y CB -2.401 36.076 38.460 0.028 0.000 1.615 102 Y HN 0.352 nan 8.280 nan 0.000 0.665 103 N N -1.793 116.960 118.700 0.088 0.000 2.184 103 N HA 0.038 4.780 4.740 0.004 0.000 0.206 103 N C 0.759 176.308 175.510 0.065 0.000 1.151 103 N CA 0.692 53.789 53.050 0.078 0.000 0.878 103 N CB 0.099 38.615 38.487 0.050 0.000 1.014 103 N HN 0.235 nan 8.380 nan 0.000 0.512 104 D N 1.174 121.594 120.400 0.033 0.000 2.149 104 D HA -0.049 4.593 4.640 0.004 0.000 0.198 104 D C 0.138 176.476 176.300 0.063 0.000 0.990 104 D CA 1.361 55.377 54.000 0.027 0.000 0.839 104 D CB 0.088 40.878 40.800 -0.017 0.000 0.948 104 D HN 0.496 nan 8.370 nan 0.000 0.460 105 A N 0.439 123.311 122.820 0.087 0.000 2.375 105 A HA 0.513 4.836 4.320 0.004 0.000 0.295 105 A C -0.827 176.859 177.584 0.170 0.000 1.066 105 A CA -0.570 51.544 52.037 0.130 0.000 0.722 105 A CB 1.844 20.915 19.000 0.118 0.000 1.206 105 A HN -0.085 nan 8.150 nan 0.000 0.435 106 V N 3.208 123.261 119.914 0.230 0.000 2.370 106 V HA 0.495 4.617 4.120 0.004 0.000 0.283 106 V C -0.320 175.986 176.094 0.354 0.000 1.023 106 V CA -0.434 62.029 62.300 0.272 0.000 0.857 106 V CB 1.449 33.416 31.823 0.239 0.000 0.985 106 V HN 0.648 nan 8.190 nan 0.000 0.443 107 V N 5.720 125.808 119.914 0.289 0.000 2.448 107 V HA 0.532 4.654 4.120 0.004 0.000 0.295 107 V C -0.315 175.943 176.094 0.273 0.000 1.025 107 V CA -0.629 61.837 62.300 0.276 0.000 0.859 107 V CB 2.006 33.984 31.823 0.259 0.000 0.988 107 V HN 0.580 nan 8.190 nan 0.000 0.431 108 V N 6.301 126.384 119.914 0.282 0.000 2.409 108 V HA 0.538 4.660 4.120 0.004 0.000 0.291 108 V C -0.282 175.950 176.094 0.230 0.000 1.020 108 V CA -0.381 62.077 62.300 0.263 0.000 0.848 108 V CB 1.750 33.775 31.823 0.336 0.000 0.990 108 V HN 0.697 nan 8.190 nan 0.000 0.430 109 I N 6.245 126.926 120.570 0.183 0.000 2.404 109 I HA 0.515 4.687 4.170 0.004 0.000 0.293 109 I C -0.420 175.809 176.117 0.187 0.000 0.992 109 I CA -0.371 61.057 61.300 0.214 0.000 1.149 109 I CB 1.754 39.823 38.000 0.115 0.000 1.315 109 I HN 0.766 nan 8.210 nan 0.000 0.446 110 N N 6.576 125.408 118.700 0.220 0.000 2.225 110 N HA 0.536 5.279 4.740 0.004 0.000 0.298 110 N C -1.710 173.935 175.510 0.225 0.000 1.076 110 N CA -0.684 52.369 53.050 0.005 0.000 0.792 110 N CB 2.420 40.791 38.487 -0.194 0.000 1.498 110 N HN 0.750 nan 8.380 nan 0.000 0.474 111 W N 0.200 121.407 121.300 -0.156 0.000 3.146 111 W HA 0.665 5.326 4.660 0.001 0.000 0.319 111 W C -3.166 173.278 176.519 -0.125 0.000 1.258 111 W CA -1.515 55.785 57.345 -0.075 0.000 1.189 111 W CB 0.531 29.994 29.460 0.005 0.000 1.412 111 W HN 0.310 nan 8.180 nan 0.000 0.567 112 P HA 0.396 nan 4.420 nan 0.000 0.278 112 P C -0.704 176.650 177.300 0.089 0.000 1.266 112 P CA -0.151 63.067 63.100 0.197 0.000 0.807 112 P CB 1.775 33.564 31.700 0.149 0.000 1.094 113 L N -0.700 120.582 121.223 0.097 0.000 2.335 113 L HA 0.759 5.101 4.340 0.004 0.000 0.268 113 L C 1.042 177.932 176.870 0.032 0.000 1.016 113 L CA -0.485 54.386 54.840 0.051 0.000 0.805 113 L CB 0.691 42.780 42.059 0.050 0.000 1.311 113 L HN 0.760 nan 8.230 nan 0.000 0.456 114 G N 0.000 108.811 108.800 0.018 0.000 5.446 114 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 114 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 114 G CA 0.000 45.108 45.100 0.013 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925