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 2jdp_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSAGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.694 117.227 114.554 -0.035 0.000 2.934 2 T HA 0.397 4.749 4.350 0.004 0.000 0.306 2 T C -0.161 174.495 174.700 -0.073 0.000 1.042 2 T CA 0.463 62.532 62.100 -0.052 0.000 1.145 2 T CB 0.052 68.883 68.868 -0.062 0.000 0.982 2 T HN 0.497 nan 8.240 nan 0.000 0.544 3 Q N 0.760 120.511 119.800 -0.080 0.000 2.413 3 Q HA 0.536 4.879 4.340 0.004 0.000 0.276 3 Q C 0.926 176.828 176.000 -0.164 0.000 1.099 3 Q CA -0.457 55.285 55.803 -0.101 0.000 0.814 3 Q CB 2.051 30.771 28.738 -0.030 0.000 1.379 3 Q HN 0.989 nan 8.270 nan 0.000 0.436 4 G N 0.182 108.811 108.800 -0.285 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 -0.253 174.293 174.900 -0.590 0.000 0.981 4 G CA 0.270 45.173 45.100 -0.327 0.000 0.665 4 G HN 0.330 nan 8.290 nan 0.000 0.528 5 V N 0.522 119.964 119.914 -0.786 0.000 2.448 5 V HA 0.817 4.939 4.120 0.004 0.000 0.295 5 V C -0.389 175.247 176.094 -0.763 0.000 1.025 5 V CA -0.740 61.213 62.300 -0.578 0.000 0.859 5 V CB 1.291 32.953 31.823 -0.267 0.000 0.988 5 V HN 0.241 nan 8.190 nan 0.000 0.431 6 F N 1.027 120.960 119.950 -0.029 0.000 2.565 6 F HA 0.557 5.087 4.527 0.006 0.000 0.313 6 F C 0.478 176.223 175.800 -0.091 0.000 1.091 6 F CA -0.761 57.220 58.000 -0.032 0.000 0.915 6 F CB 2.167 41.156 39.000 -0.020 0.000 1.208 6 F HN 0.252 nan 8.300 nan 0.000 0.453 7 T N 4.379 119.001 114.554 0.114 0.000 2.738 7 T HA 0.535 4.887 4.350 0.004 0.000 0.298 7 T C -0.243 174.410 174.700 -0.078 0.000 0.962 7 T CA -0.326 61.774 62.100 -0.001 0.000 0.972 7 T CB 0.163 69.039 68.868 0.013 0.000 0.928 7 T HN 0.158 nan 8.240 nan 0.000 0.474 8 L N 5.787 126.838 121.223 -0.286 0.000 2.416 8 L HA 0.500 4.842 4.340 0.004 0.000 0.262 8 L C -1.773 174.906 176.870 -0.317 0.000 1.093 8 L CA -2.233 52.271 54.840 -0.561 0.000 0.801 8 L CB 0.075 41.539 42.059 -0.991 0.000 1.191 8 L HN 0.363 nan 8.230 nan 0.000 0.459 9 P HA 0.083 nan 4.420 nan 0.000 0.267 9 P C -0.983 176.230 177.300 -0.144 0.000 1.200 9 P CA -0.382 62.640 63.100 -0.130 0.000 0.772 9 P CB 0.406 32.075 31.700 -0.053 0.000 0.855 10 A N 2.999 125.774 122.820 -0.075 0.000 2.466 10 A HA 0.097 4.420 4.320 0.004 0.000 0.238 10 A C 0.858 178.418 177.584 -0.040 0.000 1.074 10 A CA -0.142 51.861 52.037 -0.055 0.000 0.774 10 A CB -0.734 18.247 19.000 -0.030 0.000 1.015 10 A HN 0.717 nan 8.150 nan 0.000 0.498 11 N N -0.249 118.436 118.700 -0.025 0.000 2.727 11 N HA -0.132 4.611 4.740 0.004 0.000 0.249 11 N C -0.540 174.969 175.510 -0.002 0.000 1.048 11 N CA 1.668 54.714 53.050 -0.007 0.000 0.714 11 N CB -1.491 36.993 38.487 -0.004 0.000 0.959 11 N HN 0.707 nan 8.380 nan 0.000 0.544 12 T N 0.528 115.079 114.554 -0.005 0.000 2.848 12 T HA 0.354 4.707 4.350 0.004 0.000 0.285 12 T C 0.614 175.356 174.700 0.070 0.000 0.995 12 T CA -0.732 61.374 62.100 0.009 0.000 0.970 12 T CB 2.030 70.863 68.868 -0.060 0.000 0.976 12 T HN 0.029 nan 8.240 nan 0.000 0.441 13 R N 2.007 122.546 120.500 0.066 0.000 2.594 13 R HA 0.517 4.860 4.340 0.004 0.000 0.272 13 R C -0.554 175.851 176.300 0.175 0.000 1.074 13 R CA -0.082 56.047 56.100 0.050 0.000 1.105 13 R CB 0.302 30.608 30.300 0.011 0.000 1.008 13 R HN 0.661 nan 8.270 nan 0.000 0.472 14 F N -2.144 117.810 119.950 0.007 0.000 2.645 14 F HA 0.652 5.181 4.527 0.003 0.000 0.310 14 F C -0.334 175.506 175.800 0.068 0.000 1.102 14 F CA -1.329 56.710 58.000 0.066 0.000 0.952 14 F CB 1.105 40.120 39.000 0.025 0.000 1.326 14 F HN 0.489 nan 8.300 nan 0.000 0.456 15 G N 0.645 109.593 108.800 0.246 0.000 2.389 15 G HA2 0.577 4.540 3.960 0.004 0.000 0.328 15 G HA3 0.577 4.540 3.960 0.004 0.000 0.328 15 G C -1.889 173.177 174.900 0.277 0.000 1.133 15 G CA -1.041 44.135 45.100 0.127 0.000 0.891 15 G HN 1.063 nan 8.290 nan 0.000 0.485 16 V N 1.061 121.089 119.914 0.190 0.000 2.638 16 V HA 0.824 4.947 4.120 0.004 0.000 0.306 16 V C -0.659 175.508 176.094 0.121 0.000 1.052 16 V CA -0.365 62.093 62.300 0.263 0.000 0.885 16 V CB 2.246 34.305 31.823 0.393 0.000 0.999 16 V HN 0.841 nan 8.190 nan 0.000 0.424 17 T N 5.940 120.522 114.554 0.046 0.000 2.921 17 T HA 0.797 5.149 4.350 0.004 0.000 0.297 17 T C -0.586 173.961 174.700 -0.256 0.000 1.013 17 T CA -0.035 61.932 62.100 -0.221 0.000 0.990 17 T CB 1.574 70.311 68.868 -0.218 0.000 1.023 17 T HN 1.164 nan 8.240 nan 0.000 0.447 18 A N 2.962 125.505 122.820 -0.461 0.000 2.342 18 A HA 0.908 5.230 4.320 0.004 0.000 0.323 18 A C -1.236 176.077 177.584 -0.451 0.000 1.125 18 A CA -0.626 51.261 52.037 -0.249 0.000 0.785 18 A CB 0.586 19.598 19.000 0.019 0.000 1.221 18 A HN 0.699 nan 8.150 nan 0.000 0.463 19 F N 0.899 120.858 119.950 0.015 0.000 2.522 19 F HA 0.705 5.232 4.527 -0.000 0.000 0.324 19 F C 0.599 176.414 175.800 0.026 0.000 1.077 19 F CA -0.421 57.584 58.000 0.008 0.000 0.944 19 F CB 2.423 41.431 39.000 0.014 0.000 1.175 19 F HN 0.698 nan 8.300 nan 0.000 0.468 20 A N 1.988 124.926 122.820 0.196 0.000 2.342 20 A HA 0.721 5.043 4.320 0.004 0.000 0.323 20 A C -0.740 176.905 177.584 0.102 0.000 1.125 20 A CA -0.636 51.474 52.037 0.123 0.000 0.785 20 A CB 0.820 19.868 19.000 0.080 0.000 1.221 20 A HN 0.791 nan 8.150 nan 0.000 0.463 21 N N 1.088 119.832 118.700 0.073 0.000 2.697 21 N HA 0.283 5.025 4.740 0.004 0.000 0.253 21 N C -1.331 174.196 175.510 0.029 0.000 1.604 21 N CA 0.048 53.127 53.050 0.047 0.000 0.772 21 N CB 1.412 39.922 38.487 0.039 0.000 1.267 21 N HN 0.602 nan 8.380 nan 0.000 0.510 22 S N -0.870 114.845 115.700 0.026 0.000 2.565 22 S HA 0.591 5.063 4.470 0.004 0.000 0.269 22 S C 0.483 175.091 174.600 0.013 0.000 1.153 22 S CA -0.145 58.063 58.200 0.013 0.000 0.835 22 S CB 1.388 64.594 63.200 0.010 0.000 1.122 22 S HN 0.257 nan 8.310 nan 0.000 0.462 23 A N 1.972 124.796 122.820 0.007 0.000 2.067 23 A HA 0.335 4.657 4.320 0.004 0.000 0.219 23 A C 1.176 178.766 177.584 0.009 0.000 1.158 23 A CA 1.281 53.322 52.037 0.007 0.000 0.661 23 A CB -1.061 17.941 19.000 0.003 0.000 0.801 23 A HN 1.120 nan 8.150 nan 0.000 0.452 24 G N -1.061 107.744 108.800 0.008 0.000 2.400 24 G HA2 0.453 4.415 3.960 0.004 0.000 0.301 24 G HA3 0.453 4.415 3.960 0.004 0.000 0.301 24 G C -0.299 174.611 174.900 0.017 0.000 1.154 24 G CA -0.207 44.899 45.100 0.010 0.000 0.852 24 G HN 0.064 nan 8.290 nan 0.000 0.511 25 T N 2.789 117.354 114.554 0.018 0.000 2.853 25 T HA 0.140 4.492 4.350 0.004 0.000 0.298 25 T C 0.216 174.935 174.700 0.030 0.000 0.978 25 T CA 0.142 62.257 62.100 0.025 0.000 1.152 25 T CB 0.612 69.494 68.868 0.023 0.000 0.914 25 T HN 0.372 nan 8.240 nan 0.000 0.539 26 Q N 2.609 122.435 119.800 0.042 0.000 2.243 26 Q HA 0.363 4.705 4.340 0.004 0.000 0.252 26 Q C -0.179 175.859 176.000 0.062 0.000 0.909 26 Q CA -0.194 55.640 55.803 0.052 0.000 0.922 26 Q CB 1.448 30.227 28.738 0.068 0.000 1.215 26 Q HN 0.541 nan 8.270 nan 0.000 0.427 27 T N 1.567 116.155 114.554 0.057 0.000 2.786 27 T HA 0.460 4.812 4.350 0.004 0.000 0.283 27 T C -0.288 174.451 174.700 0.065 0.000 0.992 27 T CA -0.485 61.648 62.100 0.056 0.000 0.954 27 T CB 1.161 70.047 68.868 0.030 0.000 0.934 27 T HN 0.219 nan 8.240 nan 0.000 0.440 28 V N 4.976 124.942 119.914 0.087 0.000 2.384 28 V HA 0.457 4.580 4.120 0.004 0.000 0.287 28 V C -0.286 175.791 176.094 -0.029 0.000 1.020 28 V CA -0.977 61.377 62.300 0.091 0.000 0.850 28 V CB 1.437 33.400 31.823 0.233 0.000 0.987 28 V HN 0.767 nan 8.190 nan 0.000 0.436 29 N N 3.219 121.903 118.700 -0.026 0.000 2.362 29 N HA 0.607 5.349 4.740 0.004 0.000 0.298 29 N C -0.992 174.495 175.510 -0.039 0.000 1.048 29 N CA -0.318 52.684 53.050 -0.080 0.000 0.858 29 N CB 2.550 41.007 38.487 -0.049 0.000 1.218 29 N HN 0.373 nan 8.380 nan 0.000 0.488 30 V N 2.757 122.627 119.914 -0.072 0.000 2.409 30 V HA 0.422 4.545 4.120 0.004 0.000 0.291 30 V C -0.507 175.603 176.094 0.026 0.000 1.020 30 V CA -0.743 61.572 62.300 0.024 0.000 0.848 30 V CB 1.518 33.381 31.823 0.066 0.000 0.990 30 V HN 0.393 nan 8.190 nan 0.000 0.430 31 L N 5.900 127.155 121.223 0.053 0.000 2.298 31 L HA 0.579 4.922 4.340 0.004 0.000 0.284 31 L C -0.213 176.692 176.870 0.057 0.000 1.013 31 L CA -0.070 54.792 54.840 0.036 0.000 0.824 31 L CB 1.836 43.905 42.059 0.017 0.000 1.221 31 L HN 0.429 nan 8.230 nan 0.000 0.418 32 V N 3.834 123.784 119.914 0.060 0.000 2.384 32 V HA 0.375 4.497 4.120 0.004 0.000 0.287 32 V C 0.609 176.722 176.094 0.030 0.000 1.020 32 V CA -0.761 61.581 62.300 0.070 0.000 0.850 32 V CB 1.333 33.230 31.823 0.122 0.000 0.987 32 V HN 0.859 nan 8.190 nan 0.000 0.436 33 N N 4.756 123.463 118.700 0.013 0.000 2.721 33 N HA -0.231 4.512 4.740 0.004 0.000 0.249 33 N C 0.567 176.077 175.510 -0.000 0.000 1.072 33 N CA 1.085 54.136 53.050 0.001 0.000 0.710 33 N CB -1.027 37.462 38.487 0.002 0.000 0.993 33 N HN 0.885 nan 8.380 nan 0.000 0.547 34 N N -1.992 116.708 118.700 -0.000 0.000 2.782 34 N HA -0.201 4.541 4.740 0.004 0.000 0.251 34 N C -1.307 174.201 175.510 -0.003 0.000 1.101 34 N CA 1.410 54.458 53.050 -0.004 0.000 0.764 34 N CB -0.761 37.721 38.487 -0.007 0.000 1.122 34 N HN 0.620 nan 8.380 nan 0.000 0.561 35 E N 0.289 120.489 120.200 0.001 0.000 2.210 35 E HA 0.300 4.652 4.350 0.004 0.000 0.266 35 E C -0.200 176.397 176.600 -0.005 0.000 0.883 35 E CA -0.354 56.044 56.400 -0.004 0.000 0.761 35 E CB 1.263 30.961 29.700 -0.004 0.000 1.156 35 E HN -0.035 nan 8.360 nan 0.000 0.412 36 T N 2.076 116.620 114.554 -0.016 0.000 2.829 36 T HA 0.187 4.539 4.350 0.004 0.000 0.293 36 T C 0.897 175.575 174.700 -0.036 0.000 0.970 36 T CA 0.405 62.487 62.100 -0.029 0.000 1.168 36 T CB 0.599 69.442 68.868 -0.042 0.000 0.911 36 T HN 0.551 nan 8.240 nan 0.000 0.535 37 A N 2.587 125.383 122.820 -0.040 0.000 2.192 37 A HA 0.742 5.065 4.320 0.004 0.000 0.208 37 A C 0.904 178.432 177.584 -0.093 0.000 1.220 37 A CA 0.353 52.364 52.037 -0.044 0.000 0.900 37 A CB 0.503 19.501 19.000 -0.004 0.000 0.937 37 A HN 0.976 nan 8.150 nan 0.000 0.487 38 A N -1.569 121.155 122.820 -0.161 0.000 2.604 38 A HA 0.679 5.001 4.320 0.004 0.000 0.295 38 A C -0.686 176.599 177.584 -0.498 0.000 1.067 38 A CA 0.133 51.973 52.037 -0.329 0.000 0.683 38 A CB 0.960 19.736 19.000 -0.373 0.000 1.281 38 A HN 0.466 nan 8.150 nan 0.000 0.407 39 T N 0.834 114.999 114.554 -0.647 0.000 3.032 39 T HA 0.693 5.046 4.350 0.004 0.000 0.312 39 T C -1.975 172.419 174.700 -0.510 0.000 1.078 39 T CA -0.216 61.559 62.100 -0.541 0.000 1.028 39 T CB 0.221 68.959 68.868 -0.217 0.000 1.091 39 T HN 0.653 nan 8.240 nan 0.000 0.457 40 F N 1.879 121.831 119.950 0.005 0.000 2.565 40 F HA 0.781 5.312 4.527 0.007 0.000 0.313 40 F C 0.306 176.107 175.800 0.002 0.000 1.091 40 F CA -0.914 57.084 58.000 -0.004 0.000 0.915 40 F CB 2.464 41.456 39.000 -0.013 0.000 1.208 40 F HN 0.424 nan 8.300 nan 0.000 0.453 41 S N 0.324 116.133 115.700 0.181 0.000 2.549 41 S HA 0.957 5.429 4.470 0.004 0.000 0.280 41 S C -0.416 174.232 174.600 0.080 0.000 1.109 41 S CA -0.837 57.427 58.200 0.106 0.000 0.905 41 S CB 2.294 65.533 63.200 0.064 0.000 1.081 41 S HN 1.157 nan 8.310 nan 0.000 0.477 42 G N 1.030 109.867 108.800 0.062 0.000 2.355 42 G HA2 0.457 4.419 3.960 0.004 0.000 0.296 42 G HA3 0.457 4.419 3.960 0.004 0.000 0.296 42 G C -2.434 172.490 174.900 0.039 0.000 1.507 42 G CA -0.533 44.593 45.100 0.043 0.000 0.823 42 G HN 0.492 nan 8.290 nan 0.000 0.569 43 Q N 0.179 119.998 119.800 0.031 0.000 2.331 43 Q HA 0.720 5.062 4.340 0.004 0.000 0.267 43 Q C -1.187 174.830 176.000 0.029 0.000 1.006 43 Q CA -0.615 55.205 55.803 0.029 0.000 0.818 43 Q CB 1.857 30.609 28.738 0.023 0.000 1.276 43 Q HN 0.839 nan 8.270 nan 0.000 0.450 44 S N 1.347 117.067 115.700 0.034 0.000 2.537 44 S HA 0.454 4.926 4.470 0.004 0.000 0.270 44 S C -0.195 174.425 174.600 0.034 0.000 1.142 44 S CA -0.106 58.114 58.200 0.034 0.000 0.870 44 S CB 1.329 64.555 63.200 0.044 0.000 1.112 44 S HN 0.648 nan 8.310 nan 0.000 0.466 45 T N 0.533 115.103 114.554 0.027 0.000 3.176 45 T HA 0.371 4.723 4.350 0.004 0.000 0.263 45 T C 0.104 174.818 174.700 0.024 0.000 1.021 45 T CA -0.364 61.750 62.100 0.024 0.000 0.905 45 T CB -0.352 68.526 68.868 0.015 0.000 1.057 45 T HN 0.467 nan 8.240 nan 0.000 0.558 46 N N 2.068 120.787 118.700 0.032 0.000 2.433 46 N HA 0.192 4.934 4.740 0.004 0.000 0.270 46 N C -0.086 175.454 175.510 0.051 0.000 1.354 46 N CA -0.199 52.870 53.050 0.031 0.000 0.889 46 N CB 0.513 39.016 38.487 0.026 0.000 1.285 46 N HN 0.275 nan 8.380 nan 0.000 0.503 47 N N 0.656 119.399 118.700 0.072 0.000 2.776 47 N HA -0.184 4.558 4.740 0.004 0.000 0.249 47 N C -0.350 175.282 175.510 0.204 0.000 1.111 47 N CA 0.660 53.789 53.050 0.132 0.000 0.711 47 N CB -1.105 37.420 38.487 0.063 0.000 1.065 47 N HN 0.464 nan 8.380 nan 0.000 0.556 48 A N -0.585 122.311 122.820 0.126 0.000 2.520 48 A HA 0.335 4.657 4.320 0.004 0.000 0.235 48 A C 0.685 178.304 177.584 0.058 0.000 1.065 48 A CA 0.150 52.236 52.037 0.082 0.000 0.764 48 A CB 0.542 19.564 19.000 0.037 0.000 1.002 48 A HN 0.299 nan 8.150 nan 0.000 0.502 49 V N 4.869 124.755 119.914 -0.046 0.000 2.338 49 V HA 0.032 4.154 4.120 0.004 0.000 0.255 49 V C 1.410 177.357 176.094 -0.244 0.000 1.082 49 V CA 0.661 62.795 62.300 -0.276 0.000 0.951 49 V CB -0.324 31.312 31.823 -0.312 0.000 1.102 49 V HN 0.800 nan 8.190 nan 0.000 0.489 50 I N 1.716 122.146 120.570 -0.232 0.000 3.291 50 I HA 0.438 4.610 4.170 0.004 0.000 0.279 50 I C 0.861 176.802 176.117 -0.293 0.000 1.294 50 I CA 0.690 61.897 61.300 -0.156 0.000 1.428 50 I CB -0.037 37.946 38.000 -0.029 0.000 1.070 50 I HN 0.572 nan 8.210 nan 0.000 0.478 51 G N -0.211 108.184 108.800 -0.674 0.000 2.556 51 G HA2 0.450 4.413 3.960 0.004 0.000 0.294 51 G HA3 0.450 4.413 3.960 0.004 0.000 0.294 51 G C -1.438 172.719 174.900 -1.239 0.000 1.516 51 G CA -0.196 44.211 45.100 -1.155 0.000 0.824 51 G HN 0.035 nan 8.290 nan 0.000 0.535 52 T N -0.563 113.543 114.554 -0.747 0.000 2.933 52 T HA 0.741 5.093 4.350 0.004 0.000 0.305 52 T C -1.032 173.589 174.700 -0.132 0.000 1.092 52 T CA -0.386 61.469 62.100 -0.409 0.000 1.008 52 T CB 1.928 70.632 68.868 -0.273 0.000 1.102 52 T HN 0.906 nan 8.240 nan 0.000 0.469 53 Q N 2.566 122.372 119.800 0.010 0.000 2.482 53 Q HA 0.680 5.022 4.340 0.004 0.000 0.286 53 Q C -1.989 173.993 176.000 -0.031 0.000 1.007 53 Q CA -0.793 55.044 55.803 0.055 0.000 0.801 53 Q CB 2.237 31.096 28.738 0.201 0.000 1.455 53 Q HN 0.544 nan 8.270 nan 0.000 0.398 54 V N 3.907 123.770 119.914 -0.085 0.000 2.394 54 V HA 0.527 4.649 4.120 0.004 0.000 0.282 54 V C -0.226 175.697 176.094 -0.284 0.000 1.031 54 V CA -0.351 61.842 62.300 -0.179 0.000 0.881 54 V CB 1.119 32.874 31.823 -0.114 0.000 0.982 54 V HN 0.674 nan 8.190 nan 0.000 0.451 55 L N 3.913 124.781 121.223 -0.592 0.000 2.257 55 L HA 0.634 4.976 4.340 0.004 0.000 0.257 55 L C -0.644 175.876 176.870 -0.584 0.000 1.033 55 L CA -0.941 53.519 54.840 -0.634 0.000 0.835 55 L CB 2.366 43.903 42.059 -0.870 0.000 1.398 55 L HN 0.562 nan 8.230 nan 0.000 0.429 56 N N -1.089 117.458 118.700 -0.256 0.000 2.407 56 N HA 0.166 4.908 4.740 0.004 0.000 0.277 56 N C 0.362 175.963 175.510 0.151 0.000 0.995 56 N CA -0.360 52.667 53.050 -0.038 0.000 0.903 56 N CB 1.856 40.323 38.487 -0.034 0.000 1.218 56 N HN 0.590 nan 8.380 nan 0.000 0.487 57 S N 1.399 117.247 115.700 0.247 0.000 2.474 57 S HA 0.078 4.551 4.470 0.004 0.000 0.235 57 S C 1.253 175.883 174.600 0.051 0.000 0.997 57 S CA 0.361 58.663 58.200 0.169 0.000 0.949 57 S CB -0.651 62.523 63.200 -0.045 0.000 0.766 57 S HN 0.895 nan 8.310 nan 0.000 0.517 58 G N 0.861 109.682 108.800 0.034 0.000 2.692 58 G HA2 -0.274 3.688 3.960 0.004 0.000 0.248 58 G HA3 -0.274 3.688 3.960 0.004 0.000 0.248 58 G C 0.662 175.559 174.900 -0.006 0.000 1.340 58 G CA -0.001 45.105 45.100 0.011 0.000 0.896 58 G HN 0.586 nan 8.290 nan 0.000 0.570 59 S N -0.548 115.148 115.700 -0.007 0.000 2.423 59 S HA -0.027 4.445 4.470 0.004 0.000 0.231 59 S C 2.533 177.123 174.600 -0.018 0.000 1.014 59 S CA 1.907 60.100 58.200 -0.011 0.000 0.965 59 S CB -0.138 63.057 63.200 -0.008 0.000 0.785 59 S HN 1.283 nan 8.310 nan 0.000 0.495 60 S N 0.132 115.820 115.700 -0.019 0.000 2.456 60 S HA 0.246 4.718 4.470 0.004 0.000 0.224 60 S C 1.683 176.257 174.600 -0.044 0.000 1.035 60 S CA 1.158 59.342 58.200 -0.025 0.000 0.940 60 S CB -0.395 62.793 63.200 -0.019 0.000 0.799 60 S HN 0.705 nan 8.310 nan 0.000 0.508 61 G N 1.420 110.184 108.800 -0.060 0.000 2.189 61 G HA2 -0.327 3.635 3.960 0.004 0.000 0.267 61 G HA3 -0.327 3.635 3.960 0.004 0.000 0.267 61 G C 0.106 174.932 174.900 -0.124 0.000 0.975 61 G CA 0.788 45.818 45.100 -0.117 0.000 0.644 61 G HN 0.724 nan 8.290 nan 0.000 0.537 62 K N 0.476 120.833 120.400 -0.071 0.000 2.349 62 K HA 0.508 4.830 4.320 0.004 0.000 0.288 62 K C -0.339 176.228 176.600 -0.055 0.000 1.058 62 K CA -0.368 55.884 56.287 -0.058 0.000 0.953 62 K CB 0.706 33.184 32.500 -0.036 0.000 0.997 62 K HN 0.054 nan 8.250 nan 0.000 0.477 63 V N 4.830 124.710 119.914 -0.056 0.000 2.588 63 V HA 0.270 4.393 4.120 0.004 0.000 0.304 63 V C -0.798 175.321 176.094 0.041 0.000 1.042 63 V CA -0.801 61.486 62.300 -0.021 0.000 0.877 63 V CB 1.585 33.308 31.823 -0.167 0.000 0.996 63 V HN 0.838 nan 8.190 nan 0.000 0.425 64 Q N 3.171 123.000 119.800 0.047 0.000 2.337 64 Q HA 0.722 5.065 4.340 0.004 0.000 0.270 64 Q C -1.910 174.136 176.000 0.076 0.000 1.043 64 Q CA -0.494 55.321 55.803 0.020 0.000 0.794 64 Q CB 2.458 31.186 28.738 -0.017 0.000 1.281 64 Q HN 0.568 nan 8.270 nan 0.000 0.446 65 V N 4.107 124.079 119.914 0.097 0.000 2.427 65 V HA 0.389 4.511 4.120 0.004 0.000 0.286 65 V C -0.477 175.663 176.094 0.077 0.000 1.034 65 V CA -0.467 61.910 62.300 0.129 0.000 0.893 65 V CB 1.579 33.536 31.823 0.223 0.000 0.982 65 V HN 0.803 nan 8.190 nan 0.000 0.452 66 Q N 3.128 122.966 119.800 0.064 0.000 2.353 66 Q HA 0.729 5.071 4.340 0.004 0.000 0.268 66 Q C -1.538 174.496 176.000 0.057 0.000 1.045 66 Q CA -0.697 55.134 55.803 0.046 0.000 0.811 66 Q CB 3.037 31.788 28.738 0.023 0.000 1.305 66 Q HN 0.546 nan 8.270 nan 0.000 0.447 67 V N 1.531 121.480 119.914 0.059 0.000 2.656 67 V HA 0.641 4.763 4.120 0.004 0.000 0.307 67 V C -0.505 175.613 176.094 0.041 0.000 1.051 67 V CA -0.527 61.809 62.300 0.061 0.000 0.893 67 V CB 1.865 33.735 31.823 0.079 0.000 0.999 67 V HN 0.940 nan 8.190 nan 0.000 0.426 68 S N 2.910 118.630 115.700 0.034 0.000 2.588 68 S HA 0.853 5.325 4.470 0.004 0.000 0.275 68 S C -1.272 173.341 174.600 0.021 0.000 1.130 68 S CA -0.823 57.390 58.200 0.022 0.000 0.855 68 S CB 2.130 65.339 63.200 0.016 0.000 1.116 68 S HN 0.443 nan 8.310 nan 0.000 0.472 69 V N 2.726 122.648 119.914 0.014 0.000 2.376 69 V HA 0.488 4.610 4.120 0.004 0.000 0.287 69 V C -0.084 176.015 176.094 0.009 0.000 1.015 69 V CA -0.821 61.487 62.300 0.012 0.000 0.834 69 V CB 0.667 32.494 31.823 0.007 0.000 1.001 69 V HN 1.045 nan 8.190 nan 0.000 0.428 70 N N 4.286 122.993 118.700 0.011 0.000 2.716 70 N HA -0.244 4.498 4.740 0.004 0.000 0.250 70 N C 1.243 176.757 175.510 0.006 0.000 1.033 70 N CA 1.437 54.492 53.050 0.008 0.000 0.727 70 N CB -0.737 37.754 38.487 0.006 0.000 0.950 70 N HN 1.473 nan 8.380 nan 0.000 0.541 71 G N -1.212 107.592 108.800 0.007 0.000 2.217 71 G HA2 -0.320 3.643 3.960 0.004 0.000 0.246 71 G HA3 -0.320 3.643 3.960 0.004 0.000 0.246 71 G C 0.049 174.952 174.900 0.005 0.000 0.990 71 G CA 0.176 45.279 45.100 0.005 0.000 0.627 71 G HN 0.341 nan 8.290 nan 0.000 0.522 72 R N 1.349 121.852 120.500 0.005 0.000 2.210 72 R HA 0.422 4.764 4.340 0.004 0.000 0.338 72 R C -2.532 173.772 176.300 0.007 0.000 1.062 72 R CA -2.200 53.903 56.100 0.005 0.000 0.902 72 R CB 0.444 30.745 30.300 0.002 0.000 1.050 72 R HN 0.195 nan 8.270 nan 0.000 0.461 73 P HA 0.010 nan 4.420 nan 0.000 0.265 73 P C -0.406 176.901 177.300 0.012 0.000 1.193 73 P CA 0.488 63.596 63.100 0.013 0.000 0.765 73 P CB 0.632 32.340 31.700 0.014 0.000 0.823 74 S N 1.482 117.192 115.700 0.017 0.000 2.610 74 S HA 0.183 4.655 4.470 0.004 0.000 0.273 74 S C -0.089 174.532 174.600 0.036 0.000 1.274 74 S CA -0.414 57.791 58.200 0.009 0.000 1.023 74 S CB 0.401 63.603 63.200 0.005 0.000 0.962 74 S HN 0.458 nan 8.310 nan 0.000 0.523 75 D N 1.221 121.645 120.400 0.040 0.000 2.350 75 D HA 0.324 4.966 4.640 0.004 0.000 0.249 75 D C -0.764 175.670 176.300 0.223 0.000 1.119 75 D CA 0.039 54.115 54.000 0.127 0.000 0.886 75 D CB 0.344 41.249 40.800 0.176 0.000 1.195 75 D HN 0.274 nan 8.370 nan 0.000 0.437 76 L N 3.066 124.410 121.223 0.201 0.000 2.330 76 L HA 0.655 4.997 4.340 0.004 0.000 0.271 76 L C -0.449 176.515 176.870 0.156 0.000 1.013 76 L CA -1.277 53.684 54.840 0.201 0.000 0.816 76 L CB 1.873 43.999 42.059 0.111 0.000 1.287 76 L HN 0.175 nan 8.230 nan 0.000 0.435 77 V N 1.453 121.447 119.914 0.133 0.000 2.789 77 V HA 0.823 4.945 4.120 0.004 0.000 0.311 77 V C -0.591 175.551 176.094 0.080 0.000 1.073 77 V CA 0.001 62.306 62.300 0.008 0.000 0.921 77 V CB 2.300 34.011 31.823 -0.186 0.000 1.009 77 V HN 0.991 nan 8.190 nan 0.000 0.426 78 S N 4.346 120.092 115.700 0.076 0.000 2.625 78 S HA 1.021 5.493 4.470 0.004 0.000 0.271 78 S C -0.738 173.970 174.600 0.179 0.000 1.161 78 S CA -0.170 58.138 58.200 0.180 0.000 0.820 78 S CB 1.846 65.183 63.200 0.227 0.000 1.137 78 S HN 2.269 nan 8.310 nan 0.000 0.470 79 A N 0.403 123.389 122.820 0.276 0.000 2.586 79 A HA 0.767 5.089 4.320 0.004 0.000 0.291 79 A C -1.714 176.018 177.584 0.248 0.000 1.062 79 A CA -0.679 51.496 52.037 0.230 0.000 0.666 79 A CB 1.406 20.470 19.000 0.108 0.000 1.281 79 A HN 0.979 nan 8.150 nan 0.000 0.421 80 Q N 0.558 120.473 119.800 0.193 0.000 2.342 80 Q HA 0.714 5.056 4.340 0.004 0.000 0.267 80 Q C -1.791 174.242 176.000 0.055 0.000 1.038 80 Q CA -0.625 55.237 55.803 0.098 0.000 0.832 80 Q CB 2.036 30.868 28.738 0.156 0.000 1.323 80 Q HN 0.703 nan 8.270 nan 0.000 0.448 81 V N 4.948 124.878 119.914 0.027 0.000 2.735 81 V HA 0.555 4.677 4.120 0.004 0.000 0.310 81 V C -0.547 175.555 176.094 0.013 0.000 1.061 81 V CA -0.667 61.650 62.300 0.028 0.000 0.913 81 V CB 1.962 33.796 31.823 0.019 0.000 1.005 81 V HN 0.723 nan 8.190 nan 0.000 0.428 82 I N 5.034 125.601 120.570 -0.006 0.000 2.466 82 I HA 0.512 4.684 4.170 0.004 0.000 0.289 82 I C -0.877 175.236 176.117 -0.006 0.000 1.026 82 I CA -0.478 60.794 61.300 -0.045 0.000 1.078 82 I CB 1.882 39.843 38.000 -0.064 0.000 1.249 82 I HN 0.292 nan 8.210 nan 0.000 0.429 83 L N 4.540 125.766 121.223 0.005 0.000 2.334 83 L HA 0.367 4.710 4.340 0.004 0.000 0.276 83 L C 1.020 177.885 176.870 -0.008 0.000 1.014 83 L CA -0.575 54.276 54.840 0.019 0.000 0.815 83 L CB 1.773 43.875 42.059 0.072 0.000 1.268 83 L HN 0.741 nan 8.230 nan 0.000 0.428 84 T N 2.124 116.676 114.554 -0.005 0.000 3.799 84 T HA -0.270 4.082 4.350 0.004 0.000 0.358 84 T C 0.966 175.657 174.700 -0.015 0.000 0.759 84 T CA 1.331 63.426 62.100 -0.008 0.000 1.869 84 T CB -1.165 67.700 68.868 -0.005 0.000 1.837 84 T HN 0.889 nan 8.240 nan 0.000 0.762 85 N N -0.564 118.125 118.700 -0.018 0.000 2.741 85 N HA -0.171 4.571 4.740 0.004 0.000 0.251 85 N C 0.447 175.940 175.510 -0.028 0.000 1.112 85 N CA 2.090 55.130 53.050 -0.017 0.000 0.750 85 N CB -0.496 37.988 38.487 -0.005 0.000 1.119 85 N HN 0.789 nan 8.380 nan 0.000 0.561 86 E N -1.756 118.411 120.200 -0.055 0.000 2.783 86 E HA 0.181 4.534 4.350 0.004 0.000 0.205 86 E C -0.276 176.228 176.600 -0.161 0.000 0.955 86 E CA -0.180 56.177 56.400 -0.072 0.000 1.594 86 E CB -0.053 29.620 29.700 -0.045 0.000 1.686 86 E HN 0.235 nan 8.360 nan 0.000 0.902 87 L N 2.956 124.069 121.223 -0.183 0.000 2.257 87 L HA 0.397 4.740 4.340 0.004 0.000 0.290 87 L C -1.061 175.525 176.870 -0.473 0.000 1.044 87 L CA -0.216 54.438 54.840 -0.310 0.000 0.810 87 L CB 0.582 42.538 42.059 -0.172 0.000 1.193 87 L HN -0.152 nan 8.230 nan 0.000 0.425 88 N N 4.694 122.864 118.700 -0.884 0.000 2.362 88 N HA 0.631 5.374 4.740 0.004 0.000 0.298 88 N C -1.609 173.194 175.510 -1.180 0.000 1.048 88 N CA -0.067 52.309 53.050 -1.123 0.000 0.858 88 N CB 1.220 38.391 38.487 -2.194 0.000 1.218 88 N HN 0.330 nan 8.380 nan 0.000 0.488 89 F N 0.761 120.396 119.950 -0.525 0.000 2.518 89 F HA 0.650 5.177 4.527 0.000 0.000 0.323 89 F C -0.054 175.573 175.800 -0.287 0.000 1.129 89 F CA -1.070 56.744 58.000 -0.311 0.000 0.920 89 F CB 1.644 40.540 39.000 -0.174 0.000 1.160 89 F HN 0.379 nan 8.300 nan 0.000 0.440 90 A N 5.137 127.877 122.820 -0.133 0.000 2.288 90 A HA 0.880 5.202 4.320 0.004 0.000 0.320 90 A C -1.090 176.345 177.584 -0.248 0.000 1.217 90 A CA -0.545 51.211 52.037 -0.467 0.000 0.840 90 A CB 0.573 18.851 19.000 -1.204 0.000 1.179 90 A HN 0.797 nan 8.150 nan 0.000 0.504 91 L N 2.803 123.994 121.223 -0.053 0.000 2.365 91 L HA 0.718 5.060 4.340 0.004 0.000 0.273 91 L C -0.885 176.137 176.870 0.253 0.000 1.000 91 L CA -0.932 53.977 54.840 0.115 0.000 0.819 91 L CB 2.047 44.159 42.059 0.087 0.000 1.284 91 L HN 0.402 nan 8.230 nan 0.000 0.418 92 V N 1.213 121.276 119.914 0.248 0.000 2.638 92 V HA 0.791 4.913 4.120 0.004 0.000 0.306 92 V C 0.173 176.393 176.094 0.210 0.000 1.052 92 V CA -0.463 61.995 62.300 0.264 0.000 0.885 92 V CB 1.939 33.943 31.823 0.301 0.000 0.999 92 V HN 0.886 nan 8.190 nan 0.000 0.424 93 G N 2.095 111.017 108.800 0.202 0.000 2.537 93 G HA2 0.836 4.798 3.960 0.004 0.000 0.308 93 G HA3 0.836 4.798 3.960 0.004 0.000 0.308 93 G C -0.720 174.346 174.900 0.277 0.000 1.237 93 G CA -0.352 44.882 45.100 0.223 0.000 0.968 93 G HN 1.043 nan 8.290 nan 0.000 0.481 94 S N -0.789 115.046 115.700 0.225 0.000 2.541 94 S HA 0.674 5.146 4.470 0.004 0.000 0.271 94 S C -1.484 173.045 174.600 -0.118 0.000 1.133 94 S CA -0.871 57.407 58.200 0.130 0.000 0.876 94 S CB 2.552 65.808 63.200 0.093 0.000 1.105 94 S HN 0.665 nan 8.310 nan 0.000 0.470 95 E N 0.776 120.766 120.200 -0.350 0.000 2.191 95 E HA 0.465 4.817 4.350 0.004 0.000 0.263 95 E C -0.609 175.840 176.600 -0.252 0.000 0.881 95 E CA -0.570 55.500 56.400 -0.550 0.000 0.757 95 E CB 1.424 30.378 29.700 -1.244 0.000 1.147 95 E HN 0.710 nan 8.360 nan 0.000 0.414 96 D N 2.327 122.631 120.400 -0.160 0.000 2.369 96 D HA 0.232 4.874 4.640 0.004 0.000 0.211 96 D C 0.720 176.976 176.300 -0.074 0.000 1.077 96 D CA 0.158 54.108 54.000 -0.084 0.000 0.842 96 D CB 0.526 41.299 40.800 -0.046 0.000 0.947 96 D HN 0.381 nan 8.370 nan 0.000 0.509 97 G N -0.509 108.232 108.800 -0.100 0.000 3.195 97 G HA2 0.402 4.364 3.960 0.004 0.000 0.217 97 G HA3 0.402 4.364 3.960 0.004 0.000 0.217 97 G C 0.445 175.307 174.900 -0.064 0.000 1.166 97 G CA 0.061 45.122 45.100 -0.066 0.000 0.812 97 G HN 0.100 nan 8.290 nan 0.000 0.617 98 T N -2.215 112.314 114.554 -0.041 0.000 2.985 98 T HA 0.112 4.464 4.350 0.004 0.000 0.254 98 T C 1.178 175.870 174.700 -0.014 0.000 1.021 98 T CA 1.244 63.330 62.100 -0.023 0.000 0.957 98 T CB 0.313 69.175 68.868 -0.010 0.000 1.047 98 T HN 0.411 nan 8.240 nan 0.000 0.511 99 D N 1.315 121.702 120.400 -0.022 0.000 2.348 99 D HA -0.001 4.641 4.640 0.004 0.000 0.211 99 D C 0.394 176.704 176.300 0.015 0.000 0.998 99 D CA 0.021 54.019 54.000 -0.003 0.000 0.873 99 D CB -0.670 40.127 40.800 -0.005 0.000 0.925 99 D HN 0.238 nan 8.370 nan 0.000 0.524 100 N N 1.224 119.923 118.700 -0.002 0.000 2.776 100 N HA -0.155 4.588 4.740 0.004 0.000 0.249 100 N C -0.015 175.597 175.510 0.171 0.000 1.111 100 N CA 1.172 54.276 53.050 0.090 0.000 0.711 100 N CB -1.645 36.944 38.487 0.171 0.000 1.065 100 N HN 0.582 nan 8.380 nan 0.000 0.556 101 D N -1.237 119.207 120.400 0.073 0.000 2.269 101 D HA -0.124 4.518 4.640 0.004 0.000 0.208 101 D C 0.739 177.154 176.300 0.191 0.000 0.963 101 D CA 0.473 54.534 54.000 0.102 0.000 0.864 101 D CB -0.474 40.351 40.800 0.042 0.000 0.936 101 D HN 0.563 nan 8.370 nan 0.000 0.505 102 Y N 0.311 120.623 120.300 0.019 0.000 3.978 102 Y HA -0.295 4.257 4.550 0.003 0.000 0.219 102 Y C 0.685 176.605 175.900 0.033 0.000 1.153 102 Y CA 0.777 58.893 58.100 0.028 0.000 1.718 102 Y CB -2.250 36.227 38.460 0.028 0.000 1.541 102 Y HN 0.349 nan 8.280 nan 0.000 0.640 103 N N -1.880 116.863 118.700 0.072 0.000 2.187 103 N HA 0.032 4.775 4.740 0.004 0.000 0.212 103 N C 0.699 176.239 175.510 0.050 0.000 1.152 103 N CA 0.575 53.664 53.050 0.066 0.000 0.872 103 N CB 0.149 38.660 38.487 0.041 0.000 1.025 103 N HN 0.243 nan 8.380 nan 0.000 0.514 104 D N 1.117 121.528 120.400 0.018 0.000 2.123 104 D HA -0.033 4.610 4.640 0.004 0.000 0.196 104 D C 0.270 176.604 176.300 0.056 0.000 0.992 104 D CA 1.300 55.309 54.000 0.016 0.000 0.833 104 D CB 0.107 40.891 40.800 -0.026 0.000 0.954 104 D HN 0.501 nan 8.370 nan 0.000 0.455 105 A N 0.167 123.035 122.820 0.080 0.000 2.393 105 A HA 0.569 4.891 4.320 0.004 0.000 0.306 105 A C -0.884 176.798 177.584 0.162 0.000 1.050 105 A CA -0.535 51.578 52.037 0.127 0.000 0.724 105 A CB 2.166 21.239 19.000 0.123 0.000 1.248 105 A HN -0.077 nan 8.150 nan 0.000 0.424 106 V N 2.452 122.501 119.914 0.224 0.000 2.540 106 V HA 0.570 4.692 4.120 0.004 0.000 0.302 106 V C -0.609 175.689 176.094 0.340 0.000 1.035 106 V CA -0.473 61.978 62.300 0.253 0.000 0.873 106 V CB 1.750 33.691 31.823 0.196 0.000 0.992 106 V HN 0.708 nan 8.190 nan 0.000 0.428 107 V N 5.278 125.365 119.914 0.288 0.000 2.540 107 V HA 0.584 4.706 4.120 0.004 0.000 0.302 107 V C -0.491 175.766 176.094 0.271 0.000 1.035 107 V CA -0.628 61.839 62.300 0.279 0.000 0.873 107 V CB 2.099 34.078 31.823 0.261 0.000 0.992 107 V HN 0.580 nan 8.190 nan 0.000 0.428 108 V N 6.077 126.158 119.914 0.278 0.000 2.487 108 V HA 0.547 4.669 4.120 0.004 0.000 0.298 108 V C -0.352 175.875 176.094 0.223 0.000 1.028 108 V CA -0.420 62.032 62.300 0.253 0.000 0.860 108 V CB 1.929 33.947 31.823 0.325 0.000 0.991 108 V HN 0.700 nan 8.190 nan 0.000 0.427 109 I N 6.162 126.837 120.570 0.175 0.000 2.404 109 I HA 0.501 4.673 4.170 0.004 0.000 0.293 109 I C -0.424 175.806 176.117 0.190 0.000 0.992 109 I CA -0.345 61.085 61.300 0.217 0.000 1.149 109 I CB 1.697 39.767 38.000 0.116 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.572 125.405 118.700 0.220 0.000 2.225 110 N HA 0.549 5.291 4.740 0.004 0.000 0.298 110 N C -1.688 173.955 175.510 0.221 0.000 1.076 110 N CA -0.681 52.355 53.050 -0.023 0.000 0.792 110 N CB 2.420 40.793 38.487 -0.190 0.000 1.498 110 N HN 0.738 nan 8.380 nan 0.000 0.474 111 W N -0.221 120.972 121.300 -0.179 0.000 3.066 111 W HA 0.646 5.308 4.660 0.004 0.000 0.330 111 W C -3.127 173.309 176.519 -0.138 0.000 1.253 111 W CA -1.567 55.727 57.345 -0.085 0.000 1.187 111 W CB 0.413 29.872 29.460 -0.001 0.000 1.434 111 W HN 0.298 nan 8.180 nan 0.000 0.572 112 P HA 0.302 nan 4.420 nan 0.000 0.274 112 P C -0.563 176.798 177.300 0.101 0.000 1.256 112 P CA -0.038 63.185 63.100 0.205 0.000 0.795 112 P CB 1.699 33.483 31.700 0.139 0.000 1.038 113 L N -0.496 120.791 121.223 0.108 0.000 2.397 113 L HA 0.718 5.060 4.340 0.004 0.000 0.266 113 L C 1.124 178.017 176.870 0.038 0.000 1.040 113 L CA -0.412 54.463 54.840 0.058 0.000 0.800 113 L CB 0.479 42.571 42.059 0.055 0.000 1.324 113 L HN 0.757 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.813 108.800 0.022 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