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 2jdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NASGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 T N 2.881 117.412 114.554 -0.037 0.000 2.946 2 T HA 0.410 4.762 4.350 0.004 0.000 0.311 2 T C -0.134 174.520 174.700 -0.076 0.000 1.063 2 T CA 0.433 62.500 62.100 -0.054 0.000 1.139 2 T CB 0.115 68.944 68.868 -0.066 0.000 0.994 2 T HN 0.522 nan 8.240 nan 0.000 0.547 3 Q N 0.537 120.287 119.800 -0.083 0.000 2.423 3 Q HA 0.529 4.871 4.340 0.004 0.000 0.278 3 Q C 0.858 176.760 176.000 -0.163 0.000 1.097 3 Q CA -0.427 55.314 55.803 -0.104 0.000 0.809 3 Q CB 2.072 30.793 28.738 -0.029 0.000 1.391 3 Q HN 0.986 nan 8.270 nan 0.000 0.428 4 G N 0.107 108.741 108.800 -0.277 0.000 2.143 4 G HA2 -0.223 3.739 3.960 0.004 0.000 0.249 4 G HA3 -0.223 3.739 3.960 0.004 0.000 0.249 4 G C -0.252 174.283 174.900 -0.608 0.000 0.981 4 G CA 0.284 45.196 45.100 -0.314 0.000 0.665 4 G HN 0.322 nan 8.290 nan 0.000 0.528 5 V N 0.492 119.908 119.914 -0.830 0.000 2.495 5 V HA 0.837 4.959 4.120 0.004 0.000 0.298 5 V C -0.378 175.205 176.094 -0.852 0.000 1.031 5 V CA -0.664 61.268 62.300 -0.613 0.000 0.871 5 V CB 1.339 32.986 31.823 -0.294 0.000 0.988 5 V HN 0.251 nan 8.190 nan 0.000 0.432 6 F N 1.030 120.956 119.950 -0.042 0.000 2.578 6 F HA 0.542 5.070 4.527 0.002 0.000 0.311 6 F C 0.353 176.087 175.800 -0.110 0.000 1.094 6 F CA -0.729 57.245 58.000 -0.043 0.000 0.923 6 F CB 2.202 41.184 39.000 -0.030 0.000 1.230 6 F HN 0.241 nan 8.300 nan 0.000 0.450 7 T N 4.341 118.953 114.554 0.097 0.000 2.753 7 T HA 0.569 4.921 4.350 0.004 0.000 0.297 7 T C -0.297 174.345 174.700 -0.098 0.000 0.981 7 T CA -0.340 61.749 62.100 -0.019 0.000 0.956 7 T CB 0.296 69.166 68.868 0.004 0.000 0.936 7 T HN 0.164 nan 8.240 nan 0.000 0.463 8 L N 5.616 126.652 121.223 -0.310 0.000 2.416 8 L HA 0.521 4.863 4.340 0.004 0.000 0.262 8 L C -1.835 174.841 176.870 -0.323 0.000 1.093 8 L CA -2.279 52.200 54.840 -0.601 0.000 0.801 8 L CB 0.098 41.544 42.059 -1.021 0.000 1.191 8 L HN 0.359 nan 8.230 nan 0.000 0.459 9 P HA 0.101 nan 4.420 nan 0.000 0.269 9 P C -1.007 176.209 177.300 -0.139 0.000 1.209 9 P CA -0.419 62.608 63.100 -0.120 0.000 0.776 9 P CB 0.393 32.071 31.700 -0.038 0.000 0.876 10 A N 3.087 125.862 122.820 -0.074 0.000 2.483 10 A HA 0.086 4.408 4.320 0.004 0.000 0.238 10 A C 0.914 178.474 177.584 -0.041 0.000 1.070 10 A CA -0.058 51.945 52.037 -0.057 0.000 0.770 10 A CB -0.780 18.200 19.000 -0.032 0.000 1.008 10 A HN 0.730 nan 8.150 nan 0.000 0.497 11 N N -0.253 118.431 118.700 -0.027 0.000 2.725 11 N HA -0.132 4.610 4.740 0.004 0.000 0.249 11 N C -0.459 175.052 175.510 0.001 0.000 1.103 11 N CA 1.638 54.684 53.050 -0.007 0.000 0.707 11 N CB -1.657 36.827 38.487 -0.005 0.000 1.043 11 N HN 0.702 nan 8.380 nan 0.000 0.553 12 T N 0.738 115.290 114.554 -0.004 0.000 2.807 12 T HA 0.395 4.747 4.350 0.004 0.000 0.279 12 T C 0.671 175.418 174.700 0.079 0.000 0.993 12 T CA -0.645 61.462 62.100 0.013 0.000 0.970 12 T CB 1.856 70.692 68.868 -0.054 0.000 0.950 12 T HN 0.054 nan 8.240 nan 0.000 0.441 13 R N 1.992 122.537 120.500 0.075 0.000 2.543 13 R HA 0.535 4.877 4.340 0.004 0.000 0.277 13 R C -0.407 176.003 176.300 0.184 0.000 1.074 13 R CA -0.174 55.963 56.100 0.062 0.000 1.076 13 R CB 0.254 30.558 30.300 0.007 0.000 0.993 13 R HN 0.652 nan 8.270 nan 0.000 0.459 14 F N -1.644 118.315 119.950 0.014 0.000 2.626 14 F HA 0.692 5.223 4.527 0.005 0.000 0.311 14 F C -0.115 175.729 175.800 0.074 0.000 1.088 14 F CA -1.468 56.575 58.000 0.072 0.000 0.949 14 F CB 1.109 40.129 39.000 0.033 0.000 1.322 14 F HN 0.484 nan 8.300 nan 0.000 0.461 15 G N 0.846 109.788 108.800 0.238 0.000 2.377 15 G HA2 0.548 4.510 3.960 0.004 0.000 0.299 15 G HA3 0.548 4.510 3.960 0.004 0.000 0.299 15 G C -1.798 173.273 174.900 0.286 0.000 1.150 15 G CA -0.923 44.258 45.100 0.134 0.000 0.847 15 G HN 1.021 nan 8.290 nan 0.000 0.501 16 V N 1.553 121.594 119.914 0.213 0.000 2.638 16 V HA 0.817 4.939 4.120 0.004 0.000 0.306 16 V C -0.605 175.642 176.094 0.255 0.000 1.052 16 V CA -0.361 62.129 62.300 0.317 0.000 0.885 16 V CB 2.230 34.299 31.823 0.409 0.000 0.999 16 V HN 0.847 nan 8.190 nan 0.000 0.424 17 T N 5.865 120.526 114.554 0.179 0.000 2.921 17 T HA 0.820 5.172 4.350 0.004 0.000 0.297 17 T C -0.600 174.035 174.700 -0.109 0.000 1.013 17 T CA -0.053 61.998 62.100 -0.082 0.000 0.990 17 T CB 1.620 70.400 68.868 -0.146 0.000 1.023 17 T HN 1.160 nan 8.240 nan 0.000 0.447 18 A N 2.731 125.367 122.820 -0.307 0.000 2.365 18 A HA 0.940 5.262 4.320 0.004 0.000 0.318 18 A C -1.366 175.961 177.584 -0.429 0.000 1.091 18 A CA -0.677 51.276 52.037 -0.139 0.000 0.763 18 A CB 0.804 19.900 19.000 0.159 0.000 1.248 18 A HN 0.698 nan 8.150 nan 0.000 0.442 19 F N 0.522 120.503 119.950 0.052 0.000 2.561 19 F HA 0.727 5.256 4.527 0.003 0.000 0.321 19 F C 0.567 176.391 175.800 0.040 0.000 1.065 19 F CA -0.474 57.543 58.000 0.029 0.000 0.934 19 F CB 2.469 41.487 39.000 0.030 0.000 1.215 19 F HN 0.718 nan 8.300 nan 0.000 0.471 20 A N 1.679 124.622 122.820 0.205 0.000 2.350 20 A HA 0.731 5.053 4.320 0.004 0.000 0.324 20 A C -0.884 176.764 177.584 0.107 0.000 1.118 20 A CA -0.669 51.446 52.037 0.129 0.000 0.783 20 A CB 0.887 19.936 19.000 0.082 0.000 1.236 20 A HN 0.790 nan 8.150 nan 0.000 0.457 21 N N 0.688 119.435 118.700 0.077 0.000 2.716 21 N HA 0.516 5.258 4.740 0.004 0.000 0.245 21 N C -1.094 174.435 175.510 0.031 0.000 1.495 21 N CA 0.269 53.349 53.050 0.050 0.000 0.759 21 N CB 1.535 40.048 38.487 0.043 0.000 1.261 21 N HN 1.012 nan 8.380 nan 0.000 0.515 22 A N -0.272 122.564 122.820 0.027 0.000 2.583 22 A HA 0.427 4.749 4.320 0.004 0.000 0.292 22 A C 0.859 178.451 177.584 0.014 0.000 1.045 22 A CA -0.313 51.732 52.037 0.015 0.000 0.672 22 A CB 0.350 19.357 19.000 0.011 0.000 1.283 22 A HN 0.175 nan 8.150 nan 0.000 0.419 23 S N 0.407 116.111 115.700 0.008 0.000 2.382 23 S HA 0.181 4.653 4.470 0.004 0.000 0.228 23 S C 1.096 175.702 174.600 0.010 0.000 1.027 23 S CA 1.299 59.504 58.200 0.008 0.000 0.991 23 S CB -0.506 62.696 63.200 0.004 0.000 0.823 23 S HN 2.006 nan 8.310 nan 0.000 0.469 24 G N 0.689 109.494 108.800 0.009 0.000 2.425 24 G HA2 0.486 4.448 3.960 0.004 0.000 0.302 24 G HA3 0.486 4.448 3.960 0.004 0.000 0.302 24 G C -0.628 174.282 174.900 0.018 0.000 1.159 24 G CA -0.595 44.511 45.100 0.011 0.000 0.865 24 G HN 0.213 nan 8.290 nan 0.000 0.515 25 T N 2.400 116.965 114.554 0.019 0.000 2.867 25 T HA 0.127 4.479 4.350 0.004 0.000 0.297 25 T C 0.173 174.891 174.700 0.031 0.000 0.989 25 T CA 0.282 62.398 62.100 0.025 0.000 1.159 25 T CB 0.525 69.407 68.868 0.023 0.000 0.928 25 T HN 0.368 nan 8.240 nan 0.000 0.538 26 Q N 2.640 122.465 119.800 0.042 0.000 2.257 26 Q HA 0.358 4.700 4.340 0.004 0.000 0.255 26 Q C -0.271 175.766 176.000 0.063 0.000 0.920 26 Q CA -0.271 55.563 55.803 0.052 0.000 0.927 26 Q CB 1.589 30.367 28.738 0.068 0.000 1.229 26 Q HN 0.522 nan 8.270 nan 0.000 0.433 27 T N 1.881 116.469 114.554 0.056 0.000 2.770 27 T HA 0.435 4.787 4.350 0.004 0.000 0.283 27 T C -0.251 174.484 174.700 0.059 0.000 0.988 27 T CA -0.442 61.693 62.100 0.058 0.000 0.957 27 T CB 1.080 69.970 68.868 0.036 0.000 0.930 27 T HN 0.222 nan 8.240 nan 0.000 0.443 28 V N 5.218 125.176 119.914 0.075 0.000 2.384 28 V HA 0.432 4.555 4.120 0.004 0.000 0.287 28 V C -0.093 175.969 176.094 -0.053 0.000 1.020 28 V CA -1.009 61.324 62.300 0.054 0.000 0.850 28 V CB 1.353 33.267 31.823 0.152 0.000 0.987 28 V HN 0.766 nan 8.190 nan 0.000 0.436 29 N N 3.239 121.911 118.700 -0.047 0.000 2.400 29 N HA 0.540 5.282 4.740 0.004 0.000 0.288 29 N C -0.961 174.503 175.510 -0.077 0.000 1.024 29 N CA -0.301 52.695 53.050 -0.090 0.000 0.894 29 N CB 2.526 40.985 38.487 -0.048 0.000 1.173 29 N HN 0.381 nan 8.380 nan 0.000 0.487 30 V N 3.651 123.489 119.914 -0.127 0.000 2.357 30 V HA 0.422 4.544 4.120 0.004 0.000 0.284 30 V C 0.233 176.321 176.094 -0.011 0.000 1.018 30 V CA -0.724 61.551 62.300 -0.042 0.000 0.841 30 V CB 1.345 33.134 31.823 -0.056 0.000 0.991 30 V HN 0.401 nan 8.190 nan 0.000 0.437 31 L N 5.201 126.438 121.223 0.023 0.000 2.322 31 L HA 0.714 5.056 4.340 0.004 0.000 0.279 31 L C -0.591 176.307 176.870 0.047 0.000 1.036 31 L CA -0.796 54.055 54.840 0.018 0.000 0.807 31 L CB 1.869 43.929 42.059 0.003 0.000 1.226 31 L HN 0.326 nan 8.230 nan 0.000 0.433 32 V N 2.111 122.050 119.914 0.042 0.000 2.531 32 V HA 0.244 4.366 4.120 0.004 0.000 0.301 32 V C 0.235 176.339 176.094 0.016 0.000 1.034 32 V CA -0.607 61.723 62.300 0.050 0.000 0.865 32 V CB 1.389 33.269 31.823 0.094 0.000 0.995 32 V HN 0.936 nan 8.190 nan 0.000 0.424 33 N N 4.050 122.750 118.700 0.001 0.000 2.727 33 N HA -0.251 4.491 4.740 0.004 0.000 0.249 33 N C 0.406 175.911 175.510 -0.008 0.000 1.048 33 N CA 1.218 54.263 53.050 -0.008 0.000 0.714 33 N CB -1.244 37.240 38.487 -0.005 0.000 0.959 33 N HN 0.995 nan 8.380 nan 0.000 0.544 34 N N -2.169 116.525 118.700 -0.010 0.000 2.741 34 N HA -0.220 4.522 4.740 0.004 0.000 0.251 34 N C -1.406 174.099 175.510 -0.009 0.000 1.112 34 N CA 1.321 54.364 53.050 -0.012 0.000 0.750 34 N CB -0.350 38.128 38.487 -0.014 0.000 1.119 34 N HN 0.506 nan 8.380 nan 0.000 0.561 35 E N -0.146 120.051 120.200 -0.006 0.000 2.266 35 E HA 0.289 4.641 4.350 0.004 0.000 0.268 35 E C -0.335 176.259 176.600 -0.010 0.000 0.879 35 E CA -0.469 55.926 56.400 -0.008 0.000 0.762 35 E CB 1.365 31.061 29.700 -0.007 0.000 1.199 35 E HN -0.019 nan 8.360 nan 0.000 0.422 36 T N 1.827 116.371 114.554 -0.018 0.000 2.817 36 T HA 0.214 4.566 4.350 0.004 0.000 0.295 36 T C 0.874 175.554 174.700 -0.033 0.000 0.958 36 T CA 0.340 62.422 62.100 -0.030 0.000 1.157 36 T CB 0.616 69.462 68.868 -0.036 0.000 0.898 36 T HN 0.542 nan 8.240 nan 0.000 0.536 37 A N 2.844 125.640 122.820 -0.039 0.000 2.108 37 A HA 0.733 5.055 4.320 0.004 0.000 0.206 37 A C 0.988 178.522 177.584 -0.083 0.000 1.212 37 A CA 0.359 52.372 52.037 -0.041 0.000 0.843 37 A CB 0.424 19.419 19.000 -0.007 0.000 0.902 37 A HN 0.936 nan 8.150 nan 0.000 0.477 38 A N -1.375 121.357 122.820 -0.147 0.000 2.594 38 A HA 0.671 4.993 4.320 0.004 0.000 0.295 38 A C -0.809 176.556 177.584 -0.365 0.000 1.071 38 A CA -0.277 51.604 52.037 -0.260 0.000 0.685 38 A CB 0.952 19.726 19.000 -0.377 0.000 1.285 38 A HN 0.125 nan 8.150 nan 0.000 0.405 39 T N 1.500 115.845 114.554 -0.349 0.000 2.921 39 T HA 0.680 5.032 4.350 0.004 0.000 0.297 39 T C -1.390 173.218 174.700 -0.153 0.000 1.013 39 T CA -0.087 61.846 62.100 -0.278 0.000 0.990 39 T CB 0.528 69.340 68.868 -0.094 0.000 1.023 39 T HN 0.374 nan 8.240 nan 0.000 0.447 40 F N 1.774 121.728 119.950 0.006 0.000 2.522 40 F HA 0.805 5.334 4.527 0.003 0.000 0.324 40 F C 0.637 176.438 175.800 0.002 0.000 1.077 40 F CA -1.284 56.713 58.000 -0.004 0.000 0.944 40 F CB 2.011 41.004 39.000 -0.012 0.000 1.175 40 F HN 0.598 nan 8.300 nan 0.000 0.468 41 S N 0.166 115.984 115.700 0.197 0.000 2.556 41 S HA 0.992 5.464 4.470 0.004 0.000 0.271 41 S C -0.726 173.916 174.600 0.070 0.000 1.135 41 S CA -0.383 57.883 58.200 0.110 0.000 0.858 41 S CB 2.093 65.337 63.200 0.074 0.000 1.114 41 S HN 1.417 nan 8.310 nan 0.000 0.468 42 G N 0.407 109.239 108.800 0.053 0.000 2.322 42 G HA2 0.493 4.455 3.960 0.004 0.000 0.295 42 G HA3 0.493 4.455 3.960 0.004 0.000 0.295 42 G C -2.457 172.463 174.900 0.033 0.000 1.369 42 G CA -0.541 44.578 45.100 0.032 0.000 0.821 42 G HN 0.757 nan 8.290 nan 0.000 0.536 43 Q N -0.100 119.715 119.800 0.025 0.000 2.305 43 Q HA 0.720 5.062 4.340 0.004 0.000 0.271 43 Q C -1.413 174.603 176.000 0.026 0.000 1.046 43 Q CA -0.636 55.183 55.803 0.026 0.000 0.798 43 Q CB 1.991 30.742 28.738 0.021 0.000 1.286 43 Q HN 1.095 nan 8.270 nan 0.000 0.435 44 S N 1.135 116.855 115.700 0.033 0.000 2.543 44 S HA 0.425 4.898 4.470 0.004 0.000 0.274 44 S C -0.307 174.314 174.600 0.036 0.000 1.149 44 S CA 0.095 58.316 58.200 0.034 0.000 0.866 44 S CB 1.128 64.355 63.200 0.045 0.000 1.111 44 S HN 0.651 nan 8.310 nan 0.000 0.457 45 T N 0.562 115.133 114.554 0.029 0.000 3.176 45 T HA 0.383 4.735 4.350 0.004 0.000 0.263 45 T C 0.137 174.853 174.700 0.027 0.000 1.021 45 T CA -0.352 61.763 62.100 0.026 0.000 0.905 45 T CB -0.370 68.508 68.868 0.017 0.000 1.057 45 T HN 0.477 nan 8.240 nan 0.000 0.558 46 N N 1.966 120.687 118.700 0.035 0.000 2.451 46 N HA 0.185 4.927 4.740 0.004 0.000 0.271 46 N C -0.073 175.470 175.510 0.055 0.000 1.410 46 N CA -0.182 52.889 53.050 0.034 0.000 0.884 46 N CB 0.604 39.108 38.487 0.028 0.000 1.332 46 N HN 0.284 nan 8.380 nan 0.000 0.498 47 N N 0.585 119.332 118.700 0.078 0.000 2.782 47 N HA -0.186 4.556 4.740 0.004 0.000 0.251 47 N C -0.314 175.330 175.510 0.224 0.000 1.101 47 N CA 0.698 53.831 53.050 0.138 0.000 0.764 47 N CB -1.039 37.483 38.487 0.058 0.000 1.122 47 N HN 0.474 nan 8.380 nan 0.000 0.561 48 A N -0.503 122.399 122.820 0.137 0.000 2.483 48 A HA 0.384 4.706 4.320 0.004 0.000 0.238 48 A C 0.654 178.281 177.584 0.073 0.000 1.070 48 A CA 0.053 52.148 52.037 0.096 0.000 0.770 48 A CB 0.554 19.578 19.000 0.040 0.000 1.008 48 A HN 0.264 nan 8.150 nan 0.000 0.497 49 V N 4.029 123.923 119.914 -0.034 0.000 2.446 49 V HA 0.026 4.148 4.120 0.004 0.000 0.276 49 V C 1.356 177.313 176.094 -0.229 0.000 1.030 49 V CA 0.941 63.074 62.300 -0.280 0.000 1.033 49 V CB 0.127 31.751 31.823 -0.331 0.000 0.993 49 V HN 0.782 nan 8.190 nan 0.000 0.477 50 I N 2.244 122.667 120.570 -0.244 0.000 3.860 50 I HA 0.612 4.784 4.170 0.004 0.000 0.319 50 I C 0.805 176.726 176.117 -0.326 0.000 1.279 50 I CA 0.385 61.579 61.300 -0.175 0.000 1.220 50 I CB 0.267 38.239 38.000 -0.047 0.000 1.027 50 I HN 0.605 nan 8.210 nan 0.000 0.428 51 G N -0.074 108.323 108.800 -0.671 0.000 2.519 51 G HA2 0.478 4.440 3.960 0.004 0.000 0.292 51 G HA3 0.478 4.440 3.960 0.004 0.000 0.292 51 G C -1.488 172.595 174.900 -1.361 0.000 1.507 51 G CA -0.206 44.103 45.100 -1.317 0.000 0.806 51 G HN 0.011 nan 8.290 nan 0.000 0.523 52 T N -0.672 113.279 114.554 -1.004 0.000 2.982 52 T HA 0.717 5.070 4.350 0.004 0.000 0.321 52 T C -1.204 173.405 174.700 -0.152 0.000 1.229 52 T CA -0.362 61.456 62.100 -0.470 0.000 1.044 52 T CB 1.905 70.598 68.868 -0.291 0.000 1.184 52 T HN 0.900 nan 8.240 nan 0.000 0.477 53 Q N 2.250 122.090 119.800 0.067 0.000 2.522 53 Q HA 0.665 5.007 4.340 0.004 0.000 0.285 53 Q C -1.969 174.024 176.000 -0.013 0.000 0.982 53 Q CA -0.803 55.050 55.803 0.084 0.000 0.805 53 Q CB 2.231 31.109 28.738 0.234 0.000 1.457 53 Q HN 0.555 nan 8.270 nan 0.000 0.394 54 V N 3.384 123.249 119.914 -0.081 0.000 2.435 54 V HA 0.557 4.679 4.120 0.004 0.000 0.290 54 V C -0.305 175.615 176.094 -0.291 0.000 1.030 54 V CA -0.381 61.808 62.300 -0.185 0.000 0.881 54 V CB 1.196 32.951 31.823 -0.113 0.000 0.983 54 V HN 0.638 nan 8.190 nan 0.000 0.445 55 L N 3.275 124.136 121.223 -0.603 0.000 2.283 55 L HA 0.652 4.994 4.340 0.004 0.000 0.259 55 L C -0.374 176.177 176.870 -0.531 0.000 1.027 55 L CA -0.811 53.671 54.840 -0.597 0.000 0.828 55 L CB 2.226 43.825 42.059 -0.766 0.000 1.380 55 L HN 0.530 nan 8.230 nan 0.000 0.425 56 N N -0.491 118.090 118.700 -0.197 0.000 2.399 56 N HA 0.146 4.888 4.740 0.004 0.000 0.295 56 N C 0.497 176.121 175.510 0.190 0.000 1.048 56 N CA -0.150 52.901 53.050 0.001 0.000 0.886 56 N CB 2.007 40.488 38.487 -0.010 0.000 1.185 56 N HN 0.644 nan 8.380 nan 0.000 0.487 57 S N 1.714 117.570 115.700 0.259 0.000 2.515 57 S HA 0.136 4.608 4.470 0.004 0.000 0.231 57 S C 1.144 175.770 174.600 0.045 0.000 0.987 57 S CA 0.540 58.836 58.200 0.160 0.000 0.936 57 S CB -0.822 62.331 63.200 -0.078 0.000 0.766 57 S HN 1.042 nan 8.310 nan 0.000 0.528 58 G N 1.305 110.126 108.800 0.035 0.000 2.752 58 G HA2 -0.288 3.674 3.960 0.004 0.000 0.234 58 G HA3 -0.288 3.674 3.960 0.004 0.000 0.234 58 G C 0.708 175.602 174.900 -0.010 0.000 1.367 58 G CA 0.405 45.511 45.100 0.010 0.000 0.879 58 G HN 1.184 nan 8.290 nan 0.000 0.563 59 S N -1.043 114.652 115.700 -0.009 0.000 2.402 59 S HA -0.038 4.434 4.470 0.004 0.000 0.229 59 S C 2.422 177.010 174.600 -0.020 0.000 1.021 59 S CA 2.230 60.422 58.200 -0.013 0.000 0.974 59 S CB -0.335 62.859 63.200 -0.010 0.000 0.800 59 S HN 2.193 nan 8.310 nan 0.000 0.484 60 S N 0.199 115.885 115.700 -0.024 0.000 2.503 60 S HA 0.449 4.921 4.470 0.004 0.000 0.215 60 S C 1.747 176.317 174.600 -0.050 0.000 1.003 60 S CA 0.542 58.723 58.200 -0.031 0.000 0.910 60 S CB -0.553 62.632 63.200 -0.026 0.000 0.790 60 S HN 1.375 nan 8.310 nan 0.000 0.514 61 G N 1.156 109.917 108.800 -0.065 0.000 2.175 61 G HA2 -0.337 3.625 3.960 0.004 0.000 0.265 61 G HA3 -0.337 3.625 3.960 0.004 0.000 0.265 61 G C 0.070 174.888 174.900 -0.137 0.000 0.979 61 G CA 0.604 45.632 45.100 -0.120 0.000 0.663 61 G HN 0.738 nan 8.290 nan 0.000 0.533 62 K N 0.546 120.895 120.400 -0.085 0.000 2.349 62 K HA 0.544 4.867 4.320 0.004 0.000 0.288 62 K C -0.057 176.497 176.600 -0.078 0.000 1.058 62 K CA -0.163 56.080 56.287 -0.073 0.000 0.953 62 K CB 0.901 33.373 32.500 -0.047 0.000 0.997 62 K HN 0.216 nan 8.250 nan 0.000 0.477 63 V N 5.024 124.886 119.914 -0.087 0.000 2.588 63 V HA 0.408 4.530 4.120 0.004 0.000 0.304 63 V C -0.733 175.373 176.094 0.020 0.000 1.042 63 V CA -0.824 61.440 62.300 -0.061 0.000 0.877 63 V CB 1.611 33.280 31.823 -0.258 0.000 0.996 63 V HN 0.806 nan 8.190 nan 0.000 0.425 64 Q N 2.881 122.699 119.800 0.030 0.000 2.372 64 Q HA 0.761 5.103 4.340 0.004 0.000 0.273 64 Q C -2.011 174.028 176.000 0.065 0.000 1.078 64 Q CA -0.526 55.285 55.803 0.013 0.000 0.806 64 Q CB 2.612 31.332 28.738 -0.030 0.000 1.332 64 Q HN 0.558 nan 8.270 nan 0.000 0.435 65 V N 3.568 123.534 119.914 0.087 0.000 2.459 65 V HA 0.433 4.555 4.120 0.004 0.000 0.295 65 V C -0.623 175.508 176.094 0.062 0.000 1.029 65 V CA -0.515 61.850 62.300 0.108 0.000 0.874 65 V CB 1.639 33.584 31.823 0.203 0.000 0.985 65 V HN 0.812 nan 8.190 nan 0.000 0.438 66 Q N 2.820 122.647 119.800 0.045 0.000 2.394 66 Q HA 0.773 5.115 4.340 0.004 0.000 0.273 66 Q C -1.605 174.422 176.000 0.044 0.000 1.089 66 Q CA -0.767 55.057 55.803 0.035 0.000 0.812 66 Q CB 3.134 31.881 28.738 0.014 0.000 1.353 66 Q HN 0.549 nan 8.270 nan 0.000 0.438 67 V N 1.205 121.148 119.914 0.048 0.000 2.588 67 V HA 0.534 4.656 4.120 0.004 0.000 0.304 67 V C -0.724 175.391 176.094 0.034 0.000 1.042 67 V CA -0.585 61.746 62.300 0.051 0.000 0.877 67 V CB 2.025 33.889 31.823 0.070 0.000 0.996 67 V HN 0.735 nan 8.190 nan 0.000 0.425 68 S N 2.823 118.541 115.700 0.030 0.000 2.526 68 S HA 0.865 5.337 4.470 0.004 0.000 0.293 68 S C -0.807 173.805 174.600 0.021 0.000 1.092 68 S CA -0.628 57.584 58.200 0.020 0.000 0.980 68 S CB 2.114 65.323 63.200 0.015 0.000 1.048 68 S HN 0.505 nan 8.310 nan 0.000 0.483 69 V N 2.808 122.730 119.914 0.013 0.000 2.733 69 V HA 0.517 4.639 4.120 0.004 0.000 0.306 69 V C 0.413 176.510 176.094 0.006 0.000 1.084 69 V CA -0.894 61.412 62.300 0.011 0.000 0.905 69 V CB 1.534 33.361 31.823 0.006 0.000 1.010 69 V HN 1.126 nan 8.190 nan 0.000 0.424 70 N N 2.588 121.292 118.700 0.007 0.000 2.714 70 N HA -0.233 4.509 4.740 0.004 0.000 0.250 70 N C 1.025 176.537 175.510 0.004 0.000 1.117 70 N CA 0.983 54.035 53.050 0.005 0.000 0.719 70 N CB -0.497 37.990 38.487 0.002 0.000 1.081 70 N HN 1.678 nan 8.380 nan 0.000 0.557 71 G N -0.744 108.059 108.800 0.006 0.000 2.157 71 G HA2 -0.303 3.659 3.960 0.004 0.000 0.248 71 G HA3 -0.303 3.659 3.960 0.004 0.000 0.248 71 G C -0.033 174.869 174.900 0.004 0.000 0.979 71 G CA 0.668 45.771 45.100 0.005 0.000 0.650 71 G HN 0.540 nan 8.290 nan 0.000 0.529 72 R N 0.056 120.558 120.500 0.004 0.000 2.686 72 R HA 0.560 4.902 4.340 0.004 0.000 0.283 72 R C -2.951 173.353 176.300 0.005 0.000 0.978 72 R CA -2.018 54.084 56.100 0.004 0.000 0.897 72 R CB 2.114 32.415 30.300 0.001 0.000 1.192 72 R HN 0.008 nan 8.270 nan 0.000 0.457 73 P HA 0.070 nan 4.420 nan 0.000 0.268 73 P C -0.700 176.606 177.300 0.011 0.000 1.204 73 P CA 0.109 63.216 63.100 0.012 0.000 0.768 73 P CB 0.913 32.621 31.700 0.012 0.000 0.842 74 S N 1.520 117.229 115.700 0.014 0.000 2.592 74 S HA 0.121 4.593 4.470 0.004 0.000 0.271 74 S C 0.040 174.659 174.600 0.031 0.000 1.326 74 S CA -0.251 57.953 58.200 0.006 0.000 1.024 74 S CB 0.147 63.349 63.200 0.003 0.000 0.921 74 S HN 0.469 nan 8.310 nan 0.000 0.527 75 D N 1.174 121.594 120.400 0.032 0.000 2.350 75 D HA 0.328 4.970 4.640 0.004 0.000 0.249 75 D C -0.718 175.711 176.300 0.215 0.000 1.119 75 D CA 0.001 54.071 54.000 0.117 0.000 0.886 75 D CB 0.350 41.248 40.800 0.163 0.000 1.195 75 D HN 0.271 nan 8.370 nan 0.000 0.437 76 L N 3.125 124.463 121.223 0.191 0.000 2.334 76 L HA 0.660 5.002 4.340 0.004 0.000 0.272 76 L C -0.450 176.514 176.870 0.157 0.000 1.020 76 L CA -1.251 53.703 54.840 0.190 0.000 0.812 76 L CB 1.865 43.988 42.059 0.106 0.000 1.264 76 L HN 0.182 nan 8.230 nan 0.000 0.439 77 V N 1.428 121.426 119.914 0.139 0.000 2.789 77 V HA 0.811 4.934 4.120 0.004 0.000 0.311 77 V C -0.656 175.491 176.094 0.087 0.000 1.073 77 V CA -0.013 62.303 62.300 0.027 0.000 0.921 77 V CB 2.329 34.068 31.823 -0.140 0.000 1.009 77 V HN 0.984 nan 8.190 nan 0.000 0.426 78 S N 4.307 120.056 115.700 0.082 0.000 2.596 78 S HA 1.019 5.491 4.470 0.004 0.000 0.270 78 S C -0.748 173.959 174.600 0.178 0.000 1.155 78 S CA -0.176 58.134 58.200 0.183 0.000 0.827 78 S CB 1.859 65.197 63.200 0.231 0.000 1.130 78 S HN 2.228 nan 8.310 nan 0.000 0.467 79 A N 0.453 123.437 122.820 0.273 0.000 2.586 79 A HA 0.771 5.094 4.320 0.004 0.000 0.291 79 A C -1.706 176.035 177.584 0.262 0.000 1.062 79 A CA -0.679 51.496 52.037 0.230 0.000 0.666 79 A CB 1.496 20.561 19.000 0.109 0.000 1.281 79 A HN 0.957 nan 8.150 nan 0.000 0.421 80 Q N 0.470 120.398 119.800 0.212 0.000 2.337 80 Q HA 0.685 5.027 4.340 0.004 0.000 0.266 80 Q C -1.921 174.122 176.000 0.071 0.000 1.023 80 Q CA -0.633 55.245 55.803 0.125 0.000 0.829 80 Q CB 2.090 30.943 28.738 0.190 0.000 1.306 80 Q HN 1.117 nan 8.270 nan 0.000 0.449 81 V N 5.791 125.732 119.914 0.045 0.000 2.709 81 V HA 0.582 4.704 4.120 0.004 0.000 0.308 81 V C -1.282 174.836 176.094 0.041 0.000 1.062 81 V CA -0.629 61.695 62.300 0.039 0.000 0.901 81 V CB 1.899 33.730 31.823 0.013 0.000 1.003 81 V HN 0.803 nan 8.190 nan 0.000 0.425 82 I N 7.104 127.678 120.570 0.005 0.000 2.406 82 I HA 0.464 4.637 4.170 0.004 0.000 0.290 82 I C -0.677 175.441 176.117 0.001 0.000 0.999 82 I CA -0.557 60.720 61.300 -0.038 0.000 1.124 82 I CB 1.735 39.697 38.000 -0.063 0.000 1.289 82 I HN 0.346 nan 8.210 nan 0.000 0.441 83 L N 4.916 126.148 121.223 0.015 0.000 2.317 83 L HA 0.337 4.679 4.340 0.004 0.000 0.281 83 L C 1.098 177.964 176.870 -0.006 0.000 1.024 83 L CA -0.491 54.364 54.840 0.025 0.000 0.810 83 L CB 1.602 43.711 42.059 0.083 0.000 1.240 83 L HN 0.744 nan 8.230 nan 0.000 0.427 84 T N 2.176 116.728 114.554 -0.003 0.000 3.935 84 T HA -0.270 4.082 4.350 0.004 0.000 0.346 84 T C 0.995 175.686 174.700 -0.015 0.000 0.758 84 T CA 1.295 63.390 62.100 -0.007 0.000 1.874 84 T CB -1.153 67.713 68.868 -0.005 0.000 1.875 84 T HN 0.904 nan 8.240 nan 0.000 0.802 85 N N -0.578 118.111 118.700 -0.018 0.000 2.713 85 N HA -0.172 4.571 4.740 0.004 0.000 0.251 85 N C 0.509 175.999 175.510 -0.032 0.000 1.117 85 N CA 2.119 55.157 53.050 -0.019 0.000 0.770 85 N CB -0.469 38.015 38.487 -0.006 0.000 1.137 85 N HN 0.789 nan 8.380 nan 0.000 0.566 86 E N -1.629 118.536 120.200 -0.058 0.000 2.571 86 E HA 0.188 4.540 4.350 0.004 0.000 0.204 86 E C -0.182 176.323 176.600 -0.159 0.000 0.851 86 E CA -0.129 56.226 56.400 -0.075 0.000 1.358 86 E CB 0.103 29.773 29.700 -0.051 0.000 1.327 86 E HN 0.253 nan 8.360 nan 0.000 0.665 87 L N 2.662 123.772 121.223 -0.188 0.000 2.287 87 L HA 0.419 4.761 4.340 0.004 0.000 0.287 87 L C -1.198 175.379 176.870 -0.489 0.000 1.022 87 L CA -0.341 54.304 54.840 -0.326 0.000 0.814 87 L CB 0.907 42.836 42.059 -0.216 0.000 1.217 87 L HN -0.177 nan 8.230 nan 0.000 0.420 88 N N 4.775 122.953 118.700 -0.870 0.000 2.372 88 N HA 0.622 5.364 4.740 0.004 0.000 0.291 88 N C -1.602 173.229 175.510 -1.131 0.000 1.024 88 N CA -0.059 52.328 53.050 -1.105 0.000 0.873 88 N CB 1.214 38.385 38.487 -2.194 0.000 1.206 88 N HN 0.352 nan 8.380 nan 0.000 0.486 89 F N 0.835 120.482 119.950 -0.505 0.000 2.507 89 F HA 0.681 5.209 4.527 0.002 0.000 0.325 89 F C 0.043 175.671 175.800 -0.287 0.000 1.116 89 F CA -1.075 56.743 58.000 -0.303 0.000 0.930 89 F CB 1.707 40.607 39.000 -0.168 0.000 1.146 89 F HN 0.372 nan 8.300 nan 0.000 0.447 90 A N 5.212 127.965 122.820 -0.112 0.000 2.287 90 A HA 0.855 5.177 4.320 0.004 0.000 0.317 90 A C -1.153 176.280 177.584 -0.252 0.000 1.220 90 A CA -0.539 51.214 52.037 -0.474 0.000 0.835 90 A CB 0.519 18.805 19.000 -1.189 0.000 1.180 90 A HN 0.797 nan 8.150 nan 0.000 0.500 91 L N 2.824 124.023 121.223 -0.041 0.000 2.346 91 L HA 0.724 5.066 4.340 0.004 0.000 0.276 91 L C -0.883 176.130 176.870 0.239 0.000 1.006 91 L CA -0.959 53.950 54.840 0.115 0.000 0.817 91 L CB 2.108 44.217 42.059 0.082 0.000 1.272 91 L HN 0.401 nan 8.230 nan 0.000 0.421 92 V N 1.306 121.362 119.914 0.237 0.000 2.638 92 V HA 0.746 4.868 4.120 0.004 0.000 0.306 92 V C 0.235 176.452 176.094 0.205 0.000 1.052 92 V CA -0.489 61.964 62.300 0.255 0.000 0.885 92 V CB 1.824 33.822 31.823 0.292 0.000 0.999 92 V HN 0.878 nan 8.190 nan 0.000 0.424 93 G N 2.267 111.184 108.800 0.195 0.000 2.489 93 G HA2 0.834 4.796 3.960 0.004 0.000 0.327 93 G HA3 0.834 4.796 3.960 0.004 0.000 0.327 93 G C -0.614 174.445 174.900 0.264 0.000 1.189 93 G CA -0.327 44.903 45.100 0.216 0.000 0.962 93 G HN 1.066 nan 8.290 nan 0.000 0.486 94 S N -0.867 114.971 115.700 0.230 0.000 2.537 94 S HA 0.633 5.105 4.470 0.004 0.000 0.270 94 S C -1.504 173.037 174.600 -0.099 0.000 1.142 94 S CA -0.876 57.408 58.200 0.140 0.000 0.870 94 S CB 2.488 65.747 63.200 0.098 0.000 1.112 94 S HN 0.672 nan 8.310 nan 0.000 0.466 95 E N 0.918 120.918 120.200 -0.333 0.000 2.191 95 E HA 0.459 4.811 4.350 0.004 0.000 0.263 95 E C -0.531 175.921 176.600 -0.247 0.000 0.881 95 E CA -0.564 55.512 56.400 -0.540 0.000 0.757 95 E CB 1.382 30.314 29.700 -1.280 0.000 1.147 95 E HN 0.703 nan 8.360 nan 0.000 0.414 96 D N 2.464 122.769 120.400 -0.159 0.000 2.369 96 D HA 0.230 4.872 4.640 0.004 0.000 0.211 96 D C 0.735 176.992 176.300 -0.073 0.000 1.077 96 D CA 0.293 54.243 54.000 -0.083 0.000 0.842 96 D CB 0.565 41.338 40.800 -0.045 0.000 0.947 96 D HN 0.400 nan 8.370 nan 0.000 0.509 97 G N -0.411 108.330 108.800 -0.098 0.000 3.198 97 G HA2 0.370 4.332 3.960 0.004 0.000 0.166 97 G HA3 0.370 4.332 3.960 0.004 0.000 0.166 97 G C 0.430 175.291 174.900 -0.065 0.000 1.134 97 G CA 0.131 45.193 45.100 -0.064 0.000 0.941 97 G HN 0.156 nan 8.290 nan 0.000 0.639 98 T N -2.025 112.501 114.554 -0.047 0.000 2.975 98 T HA 0.136 4.488 4.350 0.004 0.000 0.261 98 T C 1.121 175.811 174.700 -0.017 0.000 0.984 98 T CA 1.200 63.284 62.100 -0.025 0.000 0.911 98 T CB 0.450 69.311 68.868 -0.012 0.000 1.127 98 T HN 0.395 nan 8.240 nan 0.000 0.514 99 D N 1.592 121.976 120.400 -0.027 0.000 2.349 99 D HA 0.001 4.643 4.640 0.004 0.000 0.215 99 D C 0.327 176.636 176.300 0.014 0.000 1.016 99 D CA -0.033 53.964 54.000 -0.006 0.000 0.870 99 D CB -0.748 40.048 40.800 -0.006 0.000 0.917 99 D HN 0.223 nan 8.370 nan 0.000 0.524 100 N N 1.462 120.155 118.700 -0.013 0.000 2.735 100 N HA -0.169 4.573 4.740 0.004 0.000 0.248 100 N C 0.104 175.723 175.510 0.183 0.000 1.083 100 N CA 1.213 54.316 53.050 0.089 0.000 0.703 100 N CB -1.487 37.126 38.487 0.210 0.000 1.005 100 N HN 0.625 nan 8.380 nan 0.000 0.550 101 D N -1.424 119.013 120.400 0.060 0.000 2.323 101 D HA -0.115 4.527 4.640 0.004 0.000 0.209 101 D C 0.711 177.116 176.300 0.175 0.000 0.973 101 D CA 0.288 54.348 54.000 0.100 0.000 0.874 101 D CB -0.384 40.440 40.800 0.040 0.000 0.930 101 D HN 0.516 nan 8.370 nan 0.000 0.521 102 Y N 0.260 120.572 120.300 0.020 0.000 4.324 102 Y HA -0.294 4.259 4.550 0.005 0.000 0.224 102 Y C 0.681 176.601 175.900 0.034 0.000 1.113 102 Y CA 0.862 58.978 58.100 0.028 0.000 1.887 102 Y CB -2.404 36.071 38.460 0.026 0.000 1.602 102 Y HN 0.365 nan 8.280 nan 0.000 0.654 103 N N -1.828 116.919 118.700 0.078 0.000 2.200 103 N HA 0.056 4.798 4.740 0.004 0.000 0.224 103 N C 0.653 176.199 175.510 0.059 0.000 1.179 103 N CA 0.574 53.667 53.050 0.072 0.000 0.877 103 N CB 0.178 38.693 38.487 0.046 0.000 1.072 103 N HN 0.227 nan 8.380 nan 0.000 0.519 104 D N 1.060 121.478 120.400 0.029 0.000 2.117 104 D HA 0.005 4.647 4.640 0.004 0.000 0.198 104 D C 0.229 176.567 176.300 0.064 0.000 0.982 104 D CA 1.155 55.169 54.000 0.025 0.000 0.828 104 D CB 0.118 40.907 40.800 -0.019 0.000 0.967 104 D HN 0.477 nan 8.370 nan 0.000 0.464 105 A N 0.511 123.383 122.820 0.086 0.000 2.356 105 A HA 0.551 4.873 4.320 0.004 0.000 0.310 105 A C -0.735 176.952 177.584 0.171 0.000 1.075 105 A CA -0.540 51.578 52.037 0.135 0.000 0.746 105 A CB 1.958 21.035 19.000 0.128 0.000 1.221 105 A HN -0.075 nan 8.150 nan 0.000 0.443 106 V N 2.824 122.880 119.914 0.236 0.000 2.459 106 V HA 0.557 4.679 4.120 0.004 0.000 0.295 106 V C -0.437 175.877 176.094 0.368 0.000 1.029 106 V CA -0.455 62.004 62.300 0.265 0.000 0.874 106 V CB 1.610 33.555 31.823 0.205 0.000 0.985 106 V HN 0.676 nan 8.190 nan 0.000 0.438 107 V N 5.266 125.363 119.914 0.305 0.000 2.540 107 V HA 0.617 4.739 4.120 0.004 0.000 0.302 107 V C -0.416 175.854 176.094 0.293 0.000 1.035 107 V CA -0.725 61.760 62.300 0.308 0.000 0.873 107 V CB 2.109 34.095 31.823 0.271 0.000 0.992 107 V HN 0.742 nan 8.190 nan 0.000 0.428 108 V N 3.225 123.327 119.914 0.315 0.000 2.487 108 V HA 0.714 4.836 4.120 0.004 0.000 0.298 108 V C -0.648 175.597 176.094 0.252 0.000 1.028 108 V CA -0.542 61.926 62.300 0.280 0.000 0.860 108 V CB 1.547 33.578 31.823 0.346 0.000 0.991 108 V HN 0.684 nan 8.190 nan 0.000 0.427 109 I N 6.152 126.839 120.570 0.195 0.000 2.404 109 I HA 0.552 4.724 4.170 0.004 0.000 0.293 109 I C -0.495 175.744 176.117 0.204 0.000 0.992 109 I CA -0.389 61.049 61.300 0.230 0.000 1.149 109 I CB 1.818 39.887 38.000 0.115 0.000 1.315 109 I HN 0.961 nan 8.210 nan 0.000 0.446 110 N N 6.387 125.232 118.700 0.242 0.000 2.242 110 N HA 0.540 5.282 4.740 0.004 0.000 0.292 110 N C -1.714 173.937 175.510 0.236 0.000 1.125 110 N CA -0.704 52.357 53.050 0.018 0.000 0.783 110 N CB 2.445 40.826 38.487 -0.176 0.000 1.558 110 N HN 0.738 nan 8.380 nan 0.000 0.472 111 W N -0.185 121.024 121.300 -0.152 0.000 3.066 111 W HA 0.657 5.318 4.660 0.001 0.000 0.330 111 W C -3.148 173.298 176.519 -0.122 0.000 1.253 111 W CA -1.482 55.821 57.345 -0.070 0.000 1.187 111 W CB 0.390 29.853 29.460 0.006 0.000 1.434 111 W HN 0.316 nan 8.180 nan 0.000 0.572 112 P HA 0.321 nan 4.420 nan 0.000 0.276 112 P C -0.567 176.794 177.300 0.102 0.000 1.261 112 P CA -0.066 63.165 63.100 0.219 0.000 0.800 112 P CB 1.664 33.459 31.700 0.158 0.000 1.066 113 L N -0.692 120.596 121.223 0.108 0.000 2.397 113 L HA 0.725 5.067 4.340 0.004 0.000 0.266 113 L C 1.108 178.000 176.870 0.038 0.000 1.040 113 L CA -0.378 54.497 54.840 0.059 0.000 0.800 113 L CB 0.490 42.584 42.059 0.058 0.000 1.324 113 L HN 0.763 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.814 108.800 0.023 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 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925