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 3dcq_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 T N 2.719 117.248 114.554 -0.040 0.000 2.940 2 T HA 0.455 4.806 4.350 0.001 0.000 0.309 2 T C -0.154 174.497 174.700 -0.082 0.000 1.056 2 T CA 0.312 62.378 62.100 -0.057 0.000 1.137 2 T CB 0.220 69.047 68.868 -0.068 0.000 0.976 2 T HN 0.527 nan 8.240 nan 0.000 0.547 3 Q N 0.381 120.128 119.800 -0.090 0.000 2.451 3 Q HA 0.535 4.875 4.340 0.001 0.000 0.281 3 Q C 0.888 176.782 176.000 -0.176 0.000 1.099 3 Q CA -0.422 55.311 55.803 -0.116 0.000 0.806 3 Q CB 2.032 30.748 28.738 -0.038 0.000 1.419 3 Q HN 0.967 nan 8.270 nan 0.000 0.427 4 G N -0.050 108.568 108.800 -0.304 0.000 2.179 4 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 4 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 4 G C -0.191 174.342 174.900 -0.611 0.000 0.977 4 G CA 0.261 45.168 45.100 -0.321 0.000 0.641 4 G HN 0.335 nan 8.290 nan 0.000 0.533 5 V N 0.873 120.316 119.914 -0.786 0.000 2.398 5 V HA 0.811 4.931 4.120 0.001 0.000 0.286 5 V C -0.332 175.276 176.094 -0.810 0.000 1.026 5 V CA -0.579 61.372 62.300 -0.581 0.000 0.868 5 V CB 1.184 32.840 31.823 -0.278 0.000 0.982 5 V HN 0.246 nan 8.190 nan 0.000 0.443 6 F N 1.191 121.121 119.950 -0.033 0.000 2.565 6 F HA 0.538 5.065 4.527 0.001 0.000 0.313 6 F C 0.389 176.128 175.800 -0.102 0.000 1.091 6 F CA -0.735 57.245 58.000 -0.034 0.000 0.915 6 F CB 2.183 41.177 39.000 -0.010 0.000 1.208 6 F HN 0.223 nan 8.300 nan 0.000 0.453 7 T N 4.343 118.964 114.554 0.111 0.000 2.781 7 T HA 0.572 4.922 4.350 0.001 0.000 0.305 7 T C -0.340 174.307 174.700 -0.087 0.000 1.001 7 T CA -0.327 61.767 62.100 -0.011 0.000 0.950 7 T CB 0.187 69.061 68.868 0.010 0.000 0.955 7 T HN 0.163 nan 8.240 nan 0.000 0.471 8 L N 5.169 126.206 121.223 -0.311 0.000 2.400 8 L HA 0.548 4.888 4.340 0.001 0.000 0.264 8 L C -2.041 174.617 176.870 -0.352 0.000 1.061 8 L CA -2.401 52.065 54.840 -0.623 0.000 0.799 8 L CB 0.101 41.483 42.059 -1.128 0.000 1.240 8 L HN 0.335 nan 8.230 nan 0.000 0.461 9 P HA 0.152 nan 4.420 nan 0.000 0.269 9 P C -0.998 176.210 177.300 -0.152 0.000 1.209 9 P CA -0.367 62.652 63.100 -0.135 0.000 0.776 9 P CB 0.422 32.085 31.700 -0.062 0.000 0.876 10 A N 3.016 125.787 122.820 -0.082 0.000 2.466 10 A HA 0.073 4.394 4.320 0.001 0.000 0.238 10 A C 0.668 178.225 177.584 -0.046 0.000 1.074 10 A CA -0.139 51.861 52.037 -0.063 0.000 0.774 10 A CB -0.758 18.221 19.000 -0.035 0.000 1.015 10 A HN 0.747 nan 8.150 nan 0.000 0.498 11 N N -0.011 118.672 118.700 -0.029 0.000 2.707 11 N HA -0.138 4.602 4.740 0.001 0.000 0.253 11 N C -0.474 175.033 175.510 -0.004 0.000 0.998 11 N CA 1.682 54.727 53.050 -0.009 0.000 0.751 11 N CB -1.496 36.987 38.487 -0.007 0.000 0.920 11 N HN 0.676 nan 8.380 nan 0.000 0.539 12 T N 0.467 115.017 114.554 -0.007 0.000 2.841 12 T HA 0.382 4.733 4.350 0.001 0.000 0.283 12 T C 0.710 175.457 174.700 0.078 0.000 1.000 12 T CA -0.730 61.372 62.100 0.004 0.000 0.977 12 T CB 1.921 70.746 68.868 -0.072 0.000 0.979 12 T HN 0.072 nan 8.240 nan 0.000 0.446 13 R N 1.858 122.398 120.500 0.066 0.000 2.543 13 R HA 0.553 4.893 4.340 0.001 0.000 0.277 13 R C -0.483 175.923 176.300 0.176 0.000 1.074 13 R CA -0.152 55.975 56.100 0.045 0.000 1.076 13 R CB 0.273 30.577 30.300 0.006 0.000 0.993 13 R HN 0.652 nan 8.270 nan 0.000 0.459 14 F N -1.997 117.955 119.950 0.003 0.000 2.645 14 F HA 0.686 5.214 4.527 0.001 0.000 0.310 14 F C -0.369 175.471 175.800 0.066 0.000 1.102 14 F CA -1.371 56.667 58.000 0.063 0.000 0.952 14 F CB 1.116 40.122 39.000 0.010 0.000 1.326 14 F HN 0.491 nan 8.300 nan 0.000 0.456 15 G N 0.505 109.467 108.800 0.269 0.000 2.400 15 G HA2 0.598 4.558 3.960 0.001 0.000 0.333 15 G HA3 0.598 4.558 3.960 0.001 0.000 0.333 15 G C -1.999 173.070 174.900 0.283 0.000 1.143 15 G CA -1.135 44.045 45.100 0.133 0.000 0.914 15 G HN 1.113 nan 8.290 nan 0.000 0.480 16 V N 1.172 121.214 119.914 0.213 0.000 2.623 16 V HA 0.818 4.939 4.120 0.001 0.000 0.304 16 V C -0.674 175.554 176.094 0.224 0.000 1.054 16 V CA -0.342 62.140 62.300 0.304 0.000 0.882 16 V CB 2.125 34.188 31.823 0.399 0.000 1.002 16 V HN 0.847 nan 8.190 nan 0.000 0.424 17 T N 5.909 120.543 114.554 0.132 0.000 2.886 17 T HA 0.828 5.179 4.350 0.001 0.000 0.292 17 T C -0.538 174.045 174.700 -0.195 0.000 1.012 17 T CA -0.057 61.955 62.100 -0.146 0.000 0.982 17 T CB 1.650 70.372 68.868 -0.243 0.000 1.018 17 T HN 1.181 nan 8.240 nan 0.000 0.451 18 A N 2.668 125.263 122.820 -0.374 0.000 2.350 18 A HA 0.916 5.237 4.320 0.001 0.000 0.324 18 A C -1.336 175.975 177.584 -0.455 0.000 1.118 18 A CA -0.656 51.269 52.037 -0.188 0.000 0.783 18 A CB 0.645 19.725 19.000 0.133 0.000 1.236 18 A HN 0.682 nan 8.150 nan 0.000 0.457 19 F N 0.707 120.686 119.950 0.048 0.000 2.546 19 F HA 0.719 5.247 4.527 0.001 0.000 0.320 19 F C 0.562 176.385 175.800 0.039 0.000 1.076 19 F CA -0.507 57.508 58.000 0.026 0.000 0.928 19 F CB 2.386 41.403 39.000 0.028 0.000 1.189 19 F HN 0.708 nan 8.300 nan 0.000 0.465 20 A N 1.878 124.820 122.820 0.203 0.000 2.350 20 A HA 0.746 5.067 4.320 0.001 0.000 0.324 20 A C -0.781 176.866 177.584 0.106 0.000 1.118 20 A CA -0.672 51.443 52.037 0.129 0.000 0.783 20 A CB 0.843 19.892 19.000 0.082 0.000 1.236 20 A HN 0.794 nan 8.150 nan 0.000 0.457 21 N N 1.096 119.842 118.700 0.077 0.000 2.722 21 N HA 0.359 5.100 4.740 0.001 0.000 0.242 21 N C -1.337 174.192 175.510 0.032 0.000 1.398 21 N CA 0.033 53.113 53.050 0.050 0.000 0.755 21 N CB 1.424 39.938 38.487 0.044 0.000 1.268 21 N HN 0.666 nan 8.380 nan 0.000 0.522 22 S N -0.554 115.163 115.700 0.028 0.000 2.586 22 S HA 0.157 4.628 4.470 0.001 0.000 0.277 22 S C 0.727 175.336 174.600 0.015 0.000 1.131 22 S CA -0.291 57.918 58.200 0.015 0.000 0.848 22 S CB 0.684 63.892 63.200 0.012 0.000 1.091 22 S HN 0.256 nan 8.310 nan 0.000 0.453 23 S N 1.818 117.522 115.700 0.008 0.000 2.453 23 S HA 0.236 4.707 4.470 0.001 0.000 0.231 23 S C 1.071 175.677 174.600 0.010 0.000 1.005 23 S CA 0.531 58.736 58.200 0.009 0.000 0.949 23 S CB -0.743 62.460 63.200 0.005 0.000 0.774 23 S HN 1.237 nan 8.310 nan 0.000 0.510 24 G N 0.938 109.743 108.800 0.009 0.000 2.444 24 G HA2 0.451 4.412 3.960 0.001 0.000 0.268 24 G HA3 0.451 4.412 3.960 0.001 0.000 0.268 24 G C -0.578 174.333 174.900 0.018 0.000 1.203 24 G CA -0.489 44.617 45.100 0.010 0.000 0.835 24 G HN 0.225 nan 8.290 nan 0.000 0.543 25 T N 2.898 117.463 114.554 0.019 0.000 2.779 25 T HA 0.188 4.538 4.350 0.001 0.000 0.296 25 T C 0.186 174.905 174.700 0.032 0.000 0.938 25 T CA 0.006 62.121 62.100 0.026 0.000 1.119 25 T CB 0.758 69.640 68.868 0.023 0.000 0.891 25 T HN 0.383 nan 8.240 nan 0.000 0.526 26 Q N 2.581 122.407 119.800 0.043 0.000 2.243 26 Q HA 0.379 4.720 4.340 0.001 0.000 0.252 26 Q C -0.237 175.802 176.000 0.066 0.000 0.909 26 Q CA -0.194 55.642 55.803 0.054 0.000 0.922 26 Q CB 1.569 30.349 28.738 0.069 0.000 1.215 26 Q HN 0.518 nan 8.270 nan 0.000 0.427 27 T N 1.788 116.378 114.554 0.060 0.000 2.809 27 T HA 0.469 4.819 4.350 0.001 0.000 0.284 27 T C -0.420 174.318 174.700 0.063 0.000 0.992 27 T CA -0.442 61.694 62.100 0.061 0.000 0.957 27 T CB 1.195 70.085 68.868 0.037 0.000 0.942 27 T HN 0.219 nan 8.240 nan 0.000 0.439 28 V N 3.798 123.759 119.914 0.079 0.000 2.448 28 V HA 0.434 4.555 4.120 0.001 0.000 0.295 28 V C 0.088 176.152 176.094 -0.050 0.000 1.025 28 V CA -0.890 61.447 62.300 0.062 0.000 0.859 28 V CB 1.821 33.743 31.823 0.164 0.000 0.988 28 V HN 0.851 nan 8.190 nan 0.000 0.431 29 N N 2.837 121.510 118.700 -0.045 0.000 2.392 29 N HA 0.607 5.348 4.740 0.001 0.000 0.283 29 N C -0.594 174.873 175.510 -0.072 0.000 1.003 29 N CA -0.426 52.571 53.050 -0.090 0.000 0.892 29 N CB 2.290 40.749 38.487 -0.047 0.000 1.193 29 N HN 0.487 nan 8.380 nan 0.000 0.487 30 V N 3.359 123.199 119.914 -0.123 0.000 2.357 30 V HA 0.472 4.592 4.120 0.001 0.000 0.284 30 V C 0.020 176.107 176.094 -0.011 0.000 1.018 30 V CA -0.636 61.642 62.300 -0.036 0.000 0.841 30 V CB 0.741 32.539 31.823 -0.041 0.000 0.991 30 V HN 0.573 nan 8.190 nan 0.000 0.437 31 L N 5.216 126.452 121.223 0.022 0.000 2.322 31 L HA 0.751 5.091 4.340 0.001 0.000 0.279 31 L C -0.608 176.290 176.870 0.046 0.000 1.036 31 L CA -0.857 53.993 54.840 0.018 0.000 0.807 31 L CB 1.934 43.994 42.059 0.002 0.000 1.226 31 L HN 0.314 nan 8.230 nan 0.000 0.433 32 V N 1.168 121.108 119.914 0.044 0.000 2.531 32 V HA 0.392 4.513 4.120 0.001 0.000 0.301 32 V C 0.607 176.713 176.094 0.020 0.000 1.034 32 V CA 0.112 62.445 62.300 0.055 0.000 0.865 32 V CB 1.331 33.217 31.823 0.104 0.000 0.995 32 V HN 0.987 nan 8.190 nan 0.000 0.424 33 N N 3.692 122.394 118.700 0.004 0.000 2.735 33 N HA -0.256 4.484 4.740 0.001 0.000 0.248 33 N C 0.613 176.119 175.510 -0.007 0.000 1.083 33 N CA 1.000 54.047 53.050 -0.005 0.000 0.703 33 N CB -2.124 36.362 38.487 -0.002 0.000 1.005 33 N HN 1.040 nan 8.380 nan 0.000 0.550 34 N N -4.152 114.544 118.700 -0.008 0.000 2.753 34 N HA -0.159 4.581 4.740 0.001 0.000 0.251 34 N C 0.010 175.515 175.510 -0.008 0.000 1.097 34 N CA 1.979 55.023 53.050 -0.010 0.000 0.786 34 N CB -1.709 36.770 38.487 -0.013 0.000 1.137 34 N HN 1.983 nan 8.380 nan 0.000 0.566 35 E N 0.021 120.218 120.200 -0.005 0.000 2.222 35 E HA 0.524 4.874 4.350 0.001 0.000 0.267 35 E C -0.150 176.444 176.600 -0.010 0.000 0.884 35 E CA -0.479 55.916 56.400 -0.008 0.000 0.764 35 E CB 0.898 30.593 29.700 -0.008 0.000 1.169 35 E HN 0.130 nan 8.360 nan 0.000 0.413 36 T N 1.529 116.071 114.554 -0.019 0.000 2.871 36 T HA 0.383 4.734 4.350 0.001 0.000 0.296 36 T C 1.155 175.834 174.700 -0.036 0.000 0.998 36 T CA 0.701 62.782 62.100 -0.032 0.000 1.162 36 T CB 0.782 69.626 68.868 -0.040 0.000 0.947 36 T HN 0.873 nan 8.240 nan 0.000 0.536 37 A N 2.554 125.347 122.820 -0.044 0.000 2.127 37 A HA 0.739 5.060 4.320 0.001 0.000 0.204 37 A C 0.927 178.452 177.584 -0.098 0.000 1.243 37 A CA 0.457 52.466 52.037 -0.048 0.000 0.887 37 A CB 0.474 19.468 19.000 -0.009 0.000 0.933 37 A HN 1.006 nan 8.150 nan 0.000 0.479 38 A N -1.574 121.148 122.820 -0.165 0.000 2.604 38 A HA 0.655 4.976 4.320 0.001 0.000 0.295 38 A C -0.677 176.647 177.584 -0.432 0.000 1.067 38 A CA 0.232 52.087 52.037 -0.304 0.000 0.683 38 A CB 0.857 19.605 19.000 -0.419 0.000 1.281 38 A HN 0.544 nan 8.150 nan 0.000 0.407 39 T N 0.911 115.186 114.554 -0.466 0.000 2.971 39 T HA 0.694 5.045 4.350 0.001 0.000 0.304 39 T C -1.848 172.720 174.700 -0.221 0.000 1.038 39 T CA -0.238 61.648 62.100 -0.357 0.000 1.007 39 T CB 0.169 68.959 68.868 -0.129 0.000 1.055 39 T HN 0.592 nan 8.240 nan 0.000 0.451 40 F N 2.116 122.069 119.950 0.004 0.000 2.546 40 F HA 0.828 5.355 4.527 0.001 0.000 0.320 40 F C 0.491 176.291 175.800 0.000 0.000 1.076 40 F CA -1.137 56.859 58.000 -0.006 0.000 0.928 40 F CB 2.293 41.283 39.000 -0.017 0.000 1.189 40 F HN 0.492 nan 8.300 nan 0.000 0.465 41 S N 0.393 116.212 115.700 0.200 0.000 2.546 41 S HA 0.890 5.361 4.470 0.001 0.000 0.272 41 S C -0.655 173.988 174.600 0.072 0.000 1.140 41 S CA -0.130 58.135 58.200 0.109 0.000 0.920 41 S CB 1.519 64.763 63.200 0.075 0.000 1.083 41 S HN 1.261 nan 8.310 nan 0.000 0.476 42 G N 2.241 111.074 108.800 0.055 0.000 2.368 42 G HA2 0.479 4.439 3.960 0.001 0.000 0.293 42 G HA3 0.479 4.439 3.960 0.001 0.000 0.293 42 G C -2.382 172.539 174.900 0.035 0.000 1.467 42 G CA -0.411 44.709 45.100 0.034 0.000 0.804 42 G HN 0.631 nan 8.290 nan 0.000 0.535 43 Q N -0.188 119.628 119.800 0.027 0.000 2.372 43 Q HA 0.755 5.096 4.340 0.001 0.000 0.273 43 Q C -1.315 174.702 176.000 0.028 0.000 1.078 43 Q CA -0.680 55.140 55.803 0.028 0.000 0.806 43 Q CB 2.124 30.876 28.738 0.022 0.000 1.332 43 Q HN 1.178 nan 8.270 nan 0.000 0.435 44 S N 0.927 116.647 115.700 0.033 0.000 2.558 44 S HA 0.440 4.911 4.470 0.001 0.000 0.277 44 S C -0.652 173.970 174.600 0.036 0.000 1.143 44 S CA 0.149 58.370 58.200 0.035 0.000 0.865 44 S CB 1.006 64.234 63.200 0.046 0.000 1.102 44 S HN 0.669 nan 8.310 nan 0.000 0.454 45 T N 0.520 115.091 114.554 0.029 0.000 3.200 45 T HA 0.351 4.701 4.350 0.001 0.000 0.284 45 T C 0.169 174.884 174.700 0.025 0.000 1.009 45 T CA -0.272 61.843 62.100 0.025 0.000 0.907 45 T CB -0.402 68.476 68.868 0.017 0.000 1.120 45 T HN 0.406 nan 8.240 nan 0.000 0.534 46 N N 1.692 120.413 118.700 0.034 0.000 2.451 46 N HA 0.195 4.936 4.740 0.001 0.000 0.271 46 N C 0.147 175.686 175.510 0.049 0.000 1.410 46 N CA -0.255 52.814 53.050 0.031 0.000 0.884 46 N CB -0.363 38.140 38.487 0.026 0.000 1.332 46 N HN 0.202 nan 8.380 nan 0.000 0.498 47 N N -0.482 118.259 118.700 0.068 0.000 2.714 47 N HA -0.217 4.523 4.740 0.001 0.000 0.250 47 N C -0.642 174.999 175.510 0.218 0.000 1.117 47 N CA 0.820 53.941 53.050 0.119 0.000 0.719 47 N CB -1.191 37.307 38.487 0.020 0.000 1.081 47 N HN 0.493 nan 8.380 nan 0.000 0.557 48 A N -0.614 122.293 122.820 0.145 0.000 2.483 48 A HA 0.376 4.697 4.320 0.001 0.000 0.238 48 A C 0.607 178.251 177.584 0.100 0.000 1.070 48 A CA -0.029 52.076 52.037 0.113 0.000 0.770 48 A CB 0.594 19.623 19.000 0.049 0.000 1.008 48 A HN 0.235 nan 8.150 nan 0.000 0.497 49 V N 4.090 124.008 119.914 0.007 0.000 2.439 49 V HA 0.044 4.165 4.120 0.001 0.000 0.271 49 V C 1.367 177.334 176.094 -0.213 0.000 1.040 49 V CA 0.782 62.940 62.300 -0.237 0.000 1.002 49 V CB 0.342 31.998 31.823 -0.279 0.000 1.000 49 V HN 0.782 nan 8.190 nan 0.000 0.477 50 I N 2.100 122.524 120.570 -0.243 0.000 3.728 50 I HA 0.596 4.767 4.170 0.001 0.000 0.307 50 I C 0.795 176.707 176.117 -0.343 0.000 1.276 50 I CA 0.359 61.553 61.300 -0.177 0.000 1.285 50 I CB 0.271 38.239 38.000 -0.054 0.000 1.038 50 I HN 0.620 nan 8.210 nan 0.000 0.445 51 G N 0.166 108.559 108.800 -0.679 0.000 2.473 51 G HA2 0.443 4.404 3.960 0.001 0.000 0.298 51 G HA3 0.443 4.404 3.960 0.001 0.000 0.298 51 G C -1.447 172.631 174.900 -1.370 0.000 1.575 51 G CA -0.241 44.079 45.100 -1.301 0.000 0.846 51 G HN 0.008 nan 8.290 nan 0.000 0.585 52 T N -0.304 113.710 114.554 -0.899 0.000 2.993 52 T HA 0.738 5.089 4.350 0.001 0.000 0.312 52 T C -1.060 173.554 174.700 -0.143 0.000 1.115 52 T CA -0.372 61.467 62.100 -0.436 0.000 1.027 52 T CB 1.912 70.615 68.868 -0.275 0.000 1.116 52 T HN 0.894 nan 8.240 nan 0.000 0.464 53 Q N 2.492 122.331 119.800 0.066 0.000 2.522 53 Q HA 0.677 5.017 4.340 0.001 0.000 0.285 53 Q C -1.989 174.003 176.000 -0.012 0.000 0.982 53 Q CA -0.796 55.059 55.803 0.086 0.000 0.805 53 Q CB 2.272 31.157 28.738 0.245 0.000 1.457 53 Q HN 0.546 nan 8.270 nan 0.000 0.394 54 V N 3.595 123.460 119.914 -0.081 0.000 2.435 54 V HA 0.565 4.686 4.120 0.001 0.000 0.290 54 V C -0.342 175.575 176.094 -0.295 0.000 1.030 54 V CA -0.371 61.820 62.300 -0.181 0.000 0.881 54 V CB 1.246 33.001 31.823 -0.114 0.000 0.983 54 V HN 0.650 nan 8.190 nan 0.000 0.445 55 L N 3.491 124.342 121.223 -0.621 0.000 2.277 55 L HA 0.661 5.002 4.340 0.001 0.000 0.254 55 L C -0.350 176.136 176.870 -0.640 0.000 1.044 55 L CA -0.760 53.685 54.840 -0.658 0.000 0.842 55 L CB 2.174 43.738 42.059 -0.826 0.000 1.422 55 L HN 0.533 nan 8.230 nan 0.000 0.422 56 N N -0.498 118.042 118.700 -0.266 0.000 2.342 56 N HA 0.139 4.880 4.740 0.001 0.000 0.293 56 N C 0.500 176.122 175.510 0.186 0.000 1.026 56 N CA -0.085 52.947 53.050 -0.030 0.000 0.857 56 N CB 2.114 40.586 38.487 -0.025 0.000 1.256 56 N HN 0.691 nan 8.380 nan 0.000 0.484 57 S N 1.899 117.786 115.700 0.312 0.000 2.474 57 S HA 0.086 4.557 4.470 0.001 0.000 0.235 57 S C 1.168 175.802 174.600 0.057 0.000 0.997 57 S CA 0.662 58.978 58.200 0.195 0.000 0.949 57 S CB -0.674 62.485 63.200 -0.068 0.000 0.766 57 S HN 1.049 nan 8.310 nan 0.000 0.517 58 G N 1.134 109.958 108.800 0.040 0.000 2.750 58 G HA2 -0.274 3.687 3.960 0.001 0.000 0.228 58 G HA3 -0.274 3.687 3.960 0.001 0.000 0.228 58 G C 0.690 175.585 174.900 -0.009 0.000 1.367 58 G CA 0.400 45.507 45.100 0.011 0.000 0.871 58 G HN 1.166 nan 8.290 nan 0.000 0.560 59 S N -0.887 114.807 115.700 -0.010 0.000 2.399 59 S HA -0.105 4.366 4.470 0.001 0.000 0.231 59 S C 2.576 177.163 174.600 -0.022 0.000 1.022 59 S CA 2.430 60.621 58.200 -0.015 0.000 0.983 59 S CB -0.492 62.702 63.200 -0.010 0.000 0.803 59 S HN 2.237 nan 8.310 nan 0.000 0.480 60 S N 0.731 116.416 115.700 -0.024 0.000 2.458 60 S HA 0.389 4.860 4.470 0.001 0.000 0.223 60 S C 1.862 176.432 174.600 -0.050 0.000 1.019 60 S CA 0.740 58.921 58.200 -0.031 0.000 0.937 60 S CB -0.806 62.378 63.200 -0.027 0.000 0.788 60 S HN 1.470 nan 8.310 nan 0.000 0.511 61 G N 1.389 110.149 108.800 -0.066 0.000 2.184 61 G HA2 -0.326 3.635 3.960 0.001 0.000 0.264 61 G HA3 -0.326 3.635 3.960 0.001 0.000 0.264 61 G C -0.001 174.813 174.900 -0.144 0.000 0.975 61 G CA 0.495 45.521 45.100 -0.124 0.000 0.642 61 G HN 0.780 nan 8.290 nan 0.000 0.536 62 K N 0.577 120.924 120.400 -0.087 0.000 2.312 62 K HA 0.528 4.848 4.320 0.001 0.000 0.287 62 K C -0.357 176.199 176.600 -0.074 0.000 1.062 62 K CA -0.358 55.884 56.287 -0.074 0.000 0.934 62 K CB 0.771 33.242 32.500 -0.047 0.000 1.027 62 K HN 0.062 nan 8.250 nan 0.000 0.478 63 V N 4.752 124.619 119.914 -0.079 0.000 2.588 63 V HA 0.280 4.400 4.120 0.001 0.000 0.304 63 V C -0.779 175.333 176.094 0.030 0.000 1.042 63 V CA -0.816 61.454 62.300 -0.049 0.000 0.877 63 V CB 1.598 33.283 31.823 -0.231 0.000 0.996 63 V HN 0.843 nan 8.190 nan 0.000 0.425 64 Q N 3.087 122.909 119.800 0.037 0.000 2.356 64 Q HA 0.755 5.096 4.340 0.001 0.000 0.270 64 Q C -2.008 174.031 176.000 0.066 0.000 1.058 64 Q CA -0.496 55.318 55.803 0.017 0.000 0.802 64 Q CB 2.540 31.263 28.738 -0.025 0.000 1.303 64 Q HN 0.557 nan 8.270 nan 0.000 0.444 65 V N 3.759 123.725 119.914 0.087 0.000 2.459 65 V HA 0.438 4.558 4.120 0.001 0.000 0.295 65 V C -0.628 175.505 176.094 0.065 0.000 1.029 65 V CA -0.487 61.880 62.300 0.113 0.000 0.874 65 V CB 1.722 33.671 31.823 0.210 0.000 0.985 65 V HN 0.830 nan 8.190 nan 0.000 0.438 66 Q N 2.750 122.580 119.800 0.050 0.000 2.375 66 Q HA 0.775 5.116 4.340 0.001 0.000 0.271 66 Q C -1.641 174.387 176.000 0.047 0.000 1.074 66 Q CA -0.702 55.123 55.803 0.037 0.000 0.808 66 Q CB 3.102 31.849 28.738 0.016 0.000 1.327 66 Q HN 0.547 nan 8.270 nan 0.000 0.441 67 V N 1.378 121.322 119.914 0.051 0.000 2.709 67 V HA 0.673 4.794 4.120 0.001 0.000 0.308 67 V C -0.774 175.342 176.094 0.038 0.000 1.062 67 V CA -0.616 61.717 62.300 0.055 0.000 0.901 67 V CB 1.940 33.808 31.823 0.075 0.000 1.003 67 V HN 0.899 nan 8.190 nan 0.000 0.425 68 S N 2.995 118.714 115.700 0.033 0.000 2.541 68 S HA 0.897 5.367 4.470 0.001 0.000 0.280 68 S C -1.294 173.320 174.600 0.022 0.000 1.112 68 S CA -0.745 57.468 58.200 0.022 0.000 0.925 68 S CB 2.085 65.295 63.200 0.016 0.000 1.067 68 S HN 0.514 nan 8.310 nan 0.000 0.479 69 V N 2.318 122.241 119.914 0.015 0.000 2.577 69 V HA 0.521 4.641 4.120 0.001 0.000 0.303 69 V C -0.021 176.078 176.094 0.008 0.000 1.042 69 V CA -0.878 61.429 62.300 0.013 0.000 0.872 69 V CB 0.842 32.670 31.823 0.008 0.000 0.998 69 V HN 1.154 nan 8.190 nan 0.000 0.423 70 N N 3.395 122.100 118.700 0.009 0.000 2.735 70 N HA -0.221 4.519 4.740 0.001 0.000 0.248 70 N C 1.115 176.629 175.510 0.006 0.000 1.083 70 N CA 0.676 53.730 53.050 0.007 0.000 0.703 70 N CB -0.835 37.654 38.487 0.004 0.000 1.005 70 N HN 1.515 nan 8.380 nan 0.000 0.550 71 G N -2.265 106.540 108.800 0.007 0.000 2.189 71 G HA2 -0.340 3.621 3.960 0.001 0.000 0.267 71 G HA3 -0.340 3.621 3.960 0.001 0.000 0.267 71 G C 0.204 175.107 174.900 0.005 0.000 0.975 71 G CA 1.030 46.134 45.100 0.006 0.000 0.644 71 G HN 0.876 nan 8.290 nan 0.000 0.537 72 R N 0.249 120.752 120.500 0.005 0.000 2.460 72 R HA 0.800 5.140 4.340 0.001 0.000 0.303 72 R C -2.801 173.503 176.300 0.007 0.000 0.968 72 R CA -1.300 54.802 56.100 0.005 0.000 0.889 72 R CB 0.360 30.661 30.300 0.002 0.000 1.123 72 R HN 0.236 nan 8.270 nan 0.000 0.455 73 P HA 0.225 nan 4.420 nan 0.000 0.276 73 P C -0.620 176.689 177.300 0.014 0.000 1.235 73 P CA -0.108 63.000 63.100 0.014 0.000 0.772 73 P CB 1.377 33.085 31.700 0.014 0.000 0.871 74 S N 1.658 117.369 115.700 0.019 0.000 2.592 74 S HA 0.136 4.607 4.470 0.001 0.000 0.271 74 S C 0.064 174.687 174.600 0.038 0.000 1.326 74 S CA -0.244 57.963 58.200 0.012 0.000 1.024 74 S CB 0.178 63.384 63.200 0.011 0.000 0.921 74 S HN 0.479 nan 8.310 nan 0.000 0.527 75 D N 0.986 121.413 120.400 0.043 0.000 2.304 75 D HA 0.376 5.017 4.640 0.001 0.000 0.250 75 D C -0.714 175.721 176.300 0.225 0.000 1.107 75 D CA -0.088 53.989 54.000 0.129 0.000 0.885 75 D CB 0.376 41.282 40.800 0.177 0.000 1.192 75 D HN 0.281 nan 8.370 nan 0.000 0.436 76 L N 2.804 124.146 121.223 0.198 0.000 2.322 76 L HA 0.689 5.030 4.340 0.001 0.000 0.269 76 L C -0.444 176.513 176.870 0.146 0.000 1.012 76 L CA -1.352 53.606 54.840 0.197 0.000 0.815 76 L CB 1.759 43.884 42.059 0.110 0.000 1.295 76 L HN 0.282 nan 8.230 nan 0.000 0.438 77 V N -1.116 118.873 119.914 0.126 0.000 2.925 77 V HA 0.966 5.087 4.120 0.001 0.000 0.311 77 V C -0.447 175.699 176.094 0.088 0.000 1.104 77 V CA -0.436 61.874 62.300 0.017 0.000 0.954 77 V CB 1.606 33.349 31.823 -0.134 0.000 1.022 77 V HN 0.950 nan 8.190 nan 0.000 0.427 78 S N 1.294 117.043 115.700 0.082 0.000 2.611 78 S HA 1.025 5.495 4.470 0.001 0.000 0.268 78 S C -0.626 174.087 174.600 0.188 0.000 1.156 78 S CA -0.260 58.056 58.200 0.194 0.000 0.817 78 S CB 1.392 64.738 63.200 0.243 0.000 1.122 78 S HN 2.747 nan 8.310 nan 0.000 0.466 79 A N 0.329 123.333 122.820 0.307 0.000 2.567 79 A HA 0.763 5.084 4.320 0.001 0.000 0.291 79 A C -1.792 175.961 177.584 0.281 0.000 1.048 79 A CA -0.632 51.555 52.037 0.251 0.000 0.661 79 A CB 1.360 20.431 19.000 0.118 0.000 1.288 79 A HN 1.001 nan 8.150 nan 0.000 0.424 80 Q N 0.631 120.561 119.800 0.217 0.000 2.353 80 Q HA 0.710 5.051 4.340 0.001 0.000 0.268 80 Q C -1.831 174.211 176.000 0.070 0.000 1.045 80 Q CA -0.630 55.246 55.803 0.123 0.000 0.811 80 Q CB 2.094 30.943 28.738 0.185 0.000 1.305 80 Q HN 0.730 nan 8.270 nan 0.000 0.447 81 V N 5.090 125.030 119.914 0.044 0.000 2.656 81 V HA 0.541 4.661 4.120 0.001 0.000 0.307 81 V C -0.493 175.626 176.094 0.042 0.000 1.051 81 V CA -0.656 61.669 62.300 0.041 0.000 0.893 81 V CB 1.936 33.769 31.823 0.016 0.000 0.999 81 V HN 0.730 nan 8.190 nan 0.000 0.426 82 I N 5.266 125.842 120.570 0.009 0.000 2.436 82 I HA 0.491 4.662 4.170 0.001 0.000 0.289 82 I C -0.813 175.309 176.117 0.008 0.000 1.010 82 I CA -0.485 60.796 61.300 -0.031 0.000 1.098 82 I CB 1.834 39.803 38.000 -0.053 0.000 1.266 82 I HN 0.310 nan 8.210 nan 0.000 0.434 83 L N 4.704 125.943 121.223 0.027 0.000 2.325 83 L HA 0.341 4.682 4.340 0.001 0.000 0.278 83 L C 1.085 177.957 176.870 0.002 0.000 1.023 83 L CA -0.510 54.349 54.840 0.033 0.000 0.811 83 L CB 1.666 43.779 42.059 0.091 0.000 1.249 83 L HN 0.727 nan 8.230 nan 0.000 0.431 84 T N 2.160 116.715 114.554 0.002 0.000 3.799 84 T HA -0.273 4.078 4.350 0.001 0.000 0.358 84 T C 0.981 175.675 174.700 -0.010 0.000 0.759 84 T CA 1.285 63.383 62.100 -0.003 0.000 1.869 84 T CB -1.206 67.662 68.868 -0.000 0.000 1.837 84 T HN 0.894 nan 8.240 nan 0.000 0.762 85 N N -0.516 118.176 118.700 -0.013 0.000 2.708 85 N HA -0.179 4.562 4.740 0.001 0.000 0.251 85 N C 0.497 175.993 175.510 -0.024 0.000 1.123 85 N CA 2.087 55.129 53.050 -0.014 0.000 0.739 85 N CB -0.411 38.075 38.487 -0.002 0.000 1.113 85 N HN 0.793 nan 8.380 nan 0.000 0.561 86 E N -1.684 118.487 120.200 -0.049 0.000 2.684 86 E HA 0.178 4.529 4.350 0.001 0.000 0.204 86 E C -0.240 176.270 176.600 -0.151 0.000 0.900 86 E CA -0.183 56.178 56.400 -0.065 0.000 1.481 86 E CB 0.021 29.696 29.700 -0.042 0.000 1.468 86 E HN 0.238 nan 8.360 nan 0.000 0.778 87 L N 3.026 124.145 121.223 -0.173 0.000 2.257 87 L HA 0.354 4.695 4.340 0.001 0.000 0.290 87 L C -1.082 175.505 176.870 -0.472 0.000 1.044 87 L CA -0.225 54.429 54.840 -0.310 0.000 0.810 87 L CB 0.576 42.532 42.059 -0.171 0.000 1.193 87 L HN -0.146 nan 8.230 nan 0.000 0.425 88 N N 4.870 123.033 118.700 -0.895 0.000 2.399 88 N HA 0.601 5.342 4.740 0.001 0.000 0.295 88 N C -1.580 173.202 175.510 -1.214 0.000 1.048 88 N CA -0.079 52.276 53.050 -1.158 0.000 0.886 88 N CB 1.180 38.315 38.487 -2.254 0.000 1.185 88 N HN 0.309 nan 8.380 nan 0.000 0.487 89 F N 0.786 120.415 119.950 -0.536 0.000 2.507 89 F HA 0.640 5.167 4.527 0.001 0.000 0.328 89 F C -0.059 175.554 175.800 -0.311 0.000 1.136 89 F CA -1.075 56.736 58.000 -0.314 0.000 0.930 89 F CB 1.640 40.534 39.000 -0.177 0.000 1.166 89 F HN 0.401 nan 8.300 nan 0.000 0.436 90 A N 5.547 128.255 122.820 -0.185 0.000 2.273 90 A HA 0.840 5.161 4.320 0.001 0.000 0.315 90 A C -1.028 176.350 177.584 -0.344 0.000 1.256 90 A CA -0.513 51.153 52.037 -0.619 0.000 0.851 90 A CB 0.355 18.574 19.000 -1.302 0.000 1.172 90 A HN 0.790 nan 8.150 nan 0.000 0.508 91 L N 2.736 123.912 121.223 -0.079 0.000 2.334 91 L HA 0.760 5.101 4.340 0.001 0.000 0.276 91 L C -0.723 176.312 176.870 0.275 0.000 1.014 91 L CA -0.962 53.951 54.840 0.121 0.000 0.815 91 L CB 1.983 44.105 42.059 0.105 0.000 1.268 91 L HN 0.380 nan 8.230 nan 0.000 0.428 92 V N 0.959 121.032 119.914 0.265 0.000 2.760 92 V HA 0.778 4.898 4.120 0.001 0.000 0.309 92 V C 0.147 176.374 176.094 0.223 0.000 1.077 92 V CA -0.503 61.965 62.300 0.280 0.000 0.910 92 V CB 1.923 33.937 31.823 0.318 0.000 1.008 92 V HN 0.883 nan 8.190 nan 0.000 0.424 93 G N 1.973 110.899 108.800 0.211 0.000 2.473 93 G HA2 0.819 4.780 3.960 0.001 0.000 0.321 93 G HA3 0.819 4.780 3.960 0.001 0.000 0.321 93 G C -0.679 174.386 174.900 0.275 0.000 1.200 93 G CA -0.334 44.904 45.100 0.229 0.000 0.963 93 G HN 1.052 nan 8.290 nan 0.000 0.483 94 S N -0.623 115.220 115.700 0.239 0.000 2.556 94 S HA 0.679 5.150 4.470 0.001 0.000 0.271 94 S C -1.462 173.100 174.600 -0.063 0.000 1.135 94 S CA -0.884 57.412 58.200 0.160 0.000 0.858 94 S CB 2.563 65.829 63.200 0.110 0.000 1.114 94 S HN 0.652 nan 8.310 nan 0.000 0.468 95 E N 0.854 120.896 120.200 -0.264 0.000 2.185 95 E HA 0.444 4.795 4.350 0.001 0.000 0.261 95 E C -0.612 175.853 176.600 -0.225 0.000 0.879 95 E CA -0.576 55.527 56.400 -0.495 0.000 0.756 95 E CB 1.349 30.340 29.700 -1.182 0.000 1.152 95 E HN 0.702 nan 8.360 nan 0.000 0.416 96 D N 2.404 122.715 120.400 -0.148 0.000 2.369 96 D HA 0.225 4.866 4.640 0.001 0.000 0.211 96 D C 0.747 177.003 176.300 -0.072 0.000 1.077 96 D CA 0.227 54.180 54.000 -0.077 0.000 0.842 96 D CB 0.541 41.317 40.800 -0.040 0.000 0.947 96 D HN 0.390 nan 8.370 nan 0.000 0.509 97 G N -0.340 108.399 108.800 -0.102 0.000 3.253 97 G HA2 0.383 4.344 3.960 0.001 0.000 0.175 97 G HA3 0.383 4.344 3.960 0.001 0.000 0.175 97 G C 0.461 175.317 174.900 -0.073 0.000 1.098 97 G CA 0.123 45.180 45.100 -0.071 0.000 0.790 97 G HN 0.144 nan 8.290 nan 0.000 0.648 98 T N -1.957 112.566 114.554 -0.051 0.000 2.975 98 T HA 0.119 4.469 4.350 0.001 0.000 0.257 98 T C 1.227 175.914 174.700 -0.022 0.000 1.003 98 T CA 1.181 63.262 62.100 -0.031 0.000 0.932 98 T CB 0.380 69.240 68.868 -0.014 0.000 1.087 98 T HN 0.393 nan 8.240 nan 0.000 0.512 99 D N 1.783 122.164 120.400 -0.032 0.000 2.347 99 D HA -0.060 4.580 4.640 0.001 0.000 0.215 99 D C 0.364 176.666 176.300 0.003 0.000 0.976 99 D CA 0.099 54.092 54.000 -0.011 0.000 0.884 99 D CB -0.817 39.976 40.800 -0.011 0.000 0.915 99 D HN 0.267 nan 8.370 nan 0.000 0.526 100 N N 1.401 120.079 118.700 -0.037 0.000 2.721 100 N HA -0.163 4.577 4.740 0.001 0.000 0.249 100 N C -0.138 175.458 175.510 0.144 0.000 1.072 100 N CA 1.206 54.272 53.050 0.026 0.000 0.710 100 N CB -1.431 37.174 38.487 0.197 0.000 0.993 100 N HN 0.621 nan 8.380 nan 0.000 0.547 101 D N -1.588 118.834 120.400 0.037 0.000 2.349 101 D HA -0.078 4.563 4.640 0.001 0.000 0.215 101 D C 0.637 177.038 176.300 0.168 0.000 1.016 101 D CA -0.035 54.022 54.000 0.096 0.000 0.870 101 D CB -0.405 40.419 40.800 0.039 0.000 0.917 101 D HN 0.488 nan 8.370 nan 0.000 0.524 102 Y N 0.626 120.940 120.300 0.023 0.000 3.875 102 Y HA -0.305 4.245 4.550 0.000 0.000 0.216 102 Y C 0.677 176.601 175.900 0.040 0.000 1.148 102 Y CA 0.899 59.019 58.100 0.033 0.000 1.629 102 Y CB -2.267 36.211 38.460 0.031 0.000 1.506 102 Y HN 0.360 nan 8.280 nan 0.000 0.629 103 N N -2.097 116.652 118.700 0.083 0.000 2.177 103 N HA 0.043 4.784 4.740 0.001 0.000 0.218 103 N C 0.691 176.240 175.510 0.065 0.000 1.182 103 N CA 0.543 53.642 53.050 0.082 0.000 0.882 103 N CB 0.128 38.648 38.487 0.055 0.000 1.052 103 N HN 0.205 nan 8.380 nan 0.000 0.519 104 D N 1.239 121.657 120.400 0.030 0.000 2.133 104 D HA -0.068 4.572 4.640 0.001 0.000 0.195 104 D C 0.167 176.508 176.300 0.069 0.000 0.997 104 D CA 1.468 55.484 54.000 0.027 0.000 0.840 104 D CB 0.085 40.876 40.800 -0.015 0.000 0.947 104 D HN 0.515 nan 8.370 nan 0.000 0.452 105 A N 0.310 123.187 122.820 0.094 0.000 2.375 105 A HA 0.528 4.849 4.320 0.001 0.000 0.295 105 A C -0.915 176.775 177.584 0.177 0.000 1.066 105 A CA -0.562 51.557 52.037 0.136 0.000 0.722 105 A CB 1.916 20.989 19.000 0.122 0.000 1.206 105 A HN -0.078 nan 8.150 nan 0.000 0.435 106 V N 2.883 122.943 119.914 0.243 0.000 2.495 106 V HA 0.585 4.705 4.120 0.001 0.000 0.298 106 V C -0.436 175.879 176.094 0.368 0.000 1.031 106 V CA -0.479 61.991 62.300 0.283 0.000 0.871 106 V CB 1.707 33.684 31.823 0.256 0.000 0.988 106 V HN 0.691 nan 8.190 nan 0.000 0.432 107 V N 5.330 125.429 119.914 0.310 0.000 2.540 107 V HA 0.558 4.679 4.120 0.001 0.000 0.302 107 V C -0.471 175.800 176.094 0.294 0.000 1.035 107 V CA -0.630 61.849 62.300 0.297 0.000 0.873 107 V CB 2.159 34.143 31.823 0.267 0.000 0.992 107 V HN 0.576 nan 8.190 nan 0.000 0.428 108 V N 6.147 126.244 119.914 0.306 0.000 2.409 108 V HA 0.542 4.662 4.120 0.001 0.000 0.291 108 V C -0.367 175.866 176.094 0.232 0.000 1.020 108 V CA -0.377 62.092 62.300 0.282 0.000 0.848 108 V CB 1.818 33.870 31.823 0.381 0.000 0.990 108 V HN 0.697 nan 8.190 nan 0.000 0.430 109 I N 6.409 127.080 120.570 0.168 0.000 2.378 109 I HA 0.515 4.685 4.170 0.001 0.000 0.291 109 I C -0.459 175.758 176.117 0.166 0.000 0.992 109 I CA -0.316 61.105 61.300 0.201 0.000 1.154 109 I CB 1.706 39.764 38.000 0.097 0.000 1.315 109 I HN 0.775 nan 8.210 nan 0.000 0.448 110 N N 6.406 125.234 118.700 0.213 0.000 2.229 110 N HA 0.558 5.298 4.740 0.001 0.000 0.298 110 N C -1.694 173.960 175.510 0.239 0.000 1.114 110 N CA -0.686 52.362 53.050 -0.005 0.000 0.776 110 N CB 2.503 40.871 38.487 -0.197 0.000 1.501 110 N HN 0.721 nan 8.380 nan 0.000 0.474 111 W N -0.316 120.882 121.300 -0.171 0.000 3.059 111 W HA 0.633 5.294 4.660 0.001 0.000 0.329 111 W C -3.185 173.253 176.519 -0.135 0.000 1.246 111 W CA -1.402 55.893 57.345 -0.083 0.000 1.190 111 W CB 0.389 29.848 29.460 -0.001 0.000 1.423 111 W HN 0.338 nan 8.180 nan 0.000 0.571 112 P HA 0.355 nan 4.420 nan 0.000 0.276 112 P C -0.647 176.722 177.300 0.114 0.000 1.261 112 P CA -0.038 63.203 63.100 0.236 0.000 0.800 112 P CB 1.809 33.610 31.700 0.168 0.000 1.066 113 L N -0.869 120.424 121.223 0.117 0.000 2.421 113 L HA 0.722 5.063 4.340 0.001 0.000 0.267 113 L C 1.058 177.953 176.870 0.042 0.000 1.036 113 L CA -0.468 54.410 54.840 0.064 0.000 0.829 113 L CB 0.648 42.744 42.059 0.062 0.000 1.437 113 L HN 0.762 nan 8.230 nan 0.000 0.488 114 G N 0.000 108.815 108.800 0.026 0.000 5.446 114 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 114 G CA 0.000 45.111 45.100 0.019 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925