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 1w8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 T N 2.833 117.361 114.554 -0.044 0.000 2.930 2 T HA 0.456 4.794 4.350 -0.020 0.000 0.306 2 T C -0.153 174.496 174.700 -0.085 0.000 1.045 2 T CA 0.279 62.343 62.100 -0.061 0.000 1.134 2 T CB 0.251 69.077 68.868 -0.070 0.000 0.961 2 T HN 0.533 nan 8.240 nan 0.000 0.545 3 Q N 0.415 120.159 119.800 -0.092 0.000 2.451 3 Q HA 0.535 4.863 4.340 -0.020 0.000 0.281 3 Q C 0.874 176.774 176.000 -0.168 0.000 1.099 3 Q CA -0.439 55.294 55.803 -0.118 0.000 0.806 3 Q CB 2.005 30.716 28.738 -0.045 0.000 1.419 3 Q HN 0.986 nan 8.270 nan 0.000 0.427 4 G N 0.035 108.670 108.800 -0.276 0.000 2.148 4 G HA2 -0.226 3.723 3.960 -0.020 0.000 0.254 4 G HA3 -0.226 3.723 3.960 -0.020 0.000 0.254 4 G C -0.242 174.357 174.900 -0.502 0.000 0.981 4 G CA 0.320 45.252 45.100 -0.279 0.000 0.670 4 G HN 0.323 nan 8.290 nan 0.000 0.528 5 V N 0.446 119.917 119.914 -0.739 0.000 2.448 5 V HA 0.833 4.941 4.120 -0.020 0.000 0.295 5 V C -0.397 175.234 176.094 -0.771 0.000 1.025 5 V CA -0.713 61.261 62.300 -0.543 0.000 0.859 5 V CB 1.378 33.044 31.823 -0.262 0.000 0.988 5 V HN 0.254 nan 8.190 nan 0.000 0.431 6 F N 0.970 120.901 119.950 -0.033 0.000 2.578 6 F HA 0.552 5.077 4.527 -0.004 0.000 0.311 6 F C 0.368 176.113 175.800 -0.092 0.000 1.094 6 F CA -0.719 57.260 58.000 -0.035 0.000 0.923 6 F CB 2.230 41.215 39.000 -0.025 0.000 1.230 6 F HN 0.247 nan 8.300 nan 0.000 0.450 7 T N 4.341 118.965 114.554 0.117 0.000 2.753 7 T HA 0.558 4.896 4.350 -0.020 0.000 0.297 7 T C -0.333 174.332 174.700 -0.058 0.000 0.981 7 T CA -0.345 61.759 62.100 0.006 0.000 0.956 7 T CB 0.273 69.152 68.868 0.018 0.000 0.936 7 T HN 0.155 nan 8.240 nan 0.000 0.463 8 L N 5.595 126.671 121.223 -0.245 0.000 2.387 8 L HA 0.521 4.849 4.340 -0.020 0.000 0.266 8 L C -1.810 174.901 176.870 -0.265 0.000 1.059 8 L CA -2.306 52.243 54.840 -0.485 0.000 0.801 8 L CB 0.092 41.606 42.059 -0.909 0.000 1.223 8 L HN 0.360 nan 8.230 nan 0.000 0.456 9 P HA 0.074 nan 4.420 nan 0.000 0.266 9 P C -0.965 176.259 177.300 -0.126 0.000 1.195 9 P CA -0.352 62.686 63.100 -0.104 0.000 0.768 9 P CB 0.356 32.037 31.700 -0.032 0.000 0.838 10 A N 3.147 125.928 122.820 -0.065 0.000 2.445 10 A HA 0.097 4.405 4.320 -0.020 0.000 0.242 10 A C 0.833 178.394 177.584 -0.039 0.000 1.075 10 A CA -0.174 51.832 52.037 -0.051 0.000 0.777 10 A CB -0.698 18.286 19.000 -0.027 0.000 1.013 10 A HN 0.717 nan 8.150 nan 0.000 0.493 11 N N -0.065 118.619 118.700 -0.026 0.000 2.725 11 N HA -0.131 4.598 4.740 -0.020 0.000 0.251 11 N C -0.572 174.934 175.510 -0.007 0.000 1.031 11 N CA 1.641 54.685 53.050 -0.011 0.000 0.720 11 N CB -1.410 37.073 38.487 -0.007 0.000 0.930 11 N HN 0.684 nan 8.380 nan 0.000 0.543 12 T N 0.684 115.231 114.554 -0.010 0.000 2.841 12 T HA 0.365 4.703 4.350 -0.020 0.000 0.285 12 T C 0.582 175.317 174.700 0.058 0.000 0.991 12 T CA -0.668 61.431 62.100 -0.003 0.000 0.966 12 T CB 1.839 70.653 68.868 -0.090 0.000 0.962 12 T HN 0.070 nan 8.240 nan 0.000 0.438 13 R N 2.233 122.762 120.500 0.050 0.000 2.490 13 R HA 0.586 4.914 4.340 -0.020 0.000 0.280 13 R C -0.511 175.874 176.300 0.142 0.000 1.077 13 R CA -0.284 55.829 56.100 0.022 0.000 1.065 13 R CB 0.363 30.654 30.300 -0.015 0.000 1.003 13 R HN 0.653 nan 8.270 nan 0.000 0.470 14 F N -1.730 118.218 119.950 -0.004 0.000 2.631 14 F HA 0.658 5.177 4.527 -0.013 0.000 0.308 14 F C -0.232 175.604 175.800 0.061 0.000 1.097 14 F CA -1.369 56.664 58.000 0.055 0.000 0.952 14 F CB 1.160 40.161 39.000 0.002 0.000 1.307 14 F HN 0.491 nan 8.300 nan 0.000 0.450 15 G N 0.945 109.892 108.800 0.243 0.000 2.367 15 G HA2 0.552 4.501 3.960 -0.020 0.000 0.314 15 G HA3 0.552 4.501 3.960 -0.020 0.000 0.314 15 G C -1.812 173.259 174.900 0.285 0.000 1.130 15 G CA -0.959 44.226 45.100 0.142 0.000 0.864 15 G HN 1.059 nan 8.290 nan 0.000 0.486 16 V N 1.593 121.638 119.914 0.218 0.000 2.623 16 V HA 0.806 4.915 4.120 -0.020 0.000 0.304 16 V C -0.565 175.675 176.094 0.243 0.000 1.054 16 V CA -0.349 62.133 62.300 0.303 0.000 0.882 16 V CB 2.136 34.188 31.823 0.382 0.000 1.002 16 V HN 0.849 nan 8.190 nan 0.000 0.424 17 T N 5.733 120.381 114.554 0.157 0.000 2.893 17 T HA 0.853 5.191 4.350 -0.020 0.000 0.293 17 T C -0.635 173.987 174.700 -0.130 0.000 1.027 17 T CA -0.089 61.948 62.100 -0.105 0.000 0.988 17 T CB 1.689 70.458 68.868 -0.165 0.000 1.043 17 T HN 1.193 nan 8.240 nan 0.000 0.461 18 A N 2.489 125.096 122.820 -0.356 0.000 2.371 18 A HA 0.905 5.213 4.320 -0.020 0.000 0.311 18 A C -1.406 175.904 177.584 -0.457 0.000 1.068 18 A CA -0.703 51.221 52.037 -0.188 0.000 0.744 18 A CB 0.805 19.884 19.000 0.130 0.000 1.239 18 A HN 0.695 nan 8.150 nan 0.000 0.435 19 F N 0.834 120.811 119.950 0.045 0.000 2.522 19 F HA 0.735 5.249 4.527 -0.022 0.000 0.324 19 F C 0.633 176.455 175.800 0.037 0.000 1.077 19 F CA -0.504 57.511 58.000 0.025 0.000 0.944 19 F CB 2.385 41.400 39.000 0.026 0.000 1.175 19 F HN 0.713 nan 8.300 nan 0.000 0.468 20 A N 1.740 124.680 122.820 0.199 0.000 2.350 20 A HA 0.717 5.026 4.320 -0.020 0.000 0.324 20 A C -0.771 176.876 177.584 0.104 0.000 1.118 20 A CA -0.692 51.421 52.037 0.127 0.000 0.783 20 A CB 0.862 19.911 19.000 0.082 0.000 1.236 20 A HN 0.816 nan 8.150 nan 0.000 0.457 21 N N 1.060 119.805 118.700 0.074 0.000 2.716 21 N HA 0.326 5.054 4.740 -0.020 0.000 0.245 21 N C -1.311 174.216 175.510 0.029 0.000 1.495 21 N CA 0.033 53.111 53.050 0.048 0.000 0.759 21 N CB 1.397 39.908 38.487 0.040 0.000 1.261 21 N HN 0.611 nan 8.380 nan 0.000 0.515 22 S N -0.597 115.118 115.700 0.026 0.000 2.578 22 S HA 0.199 4.657 4.470 -0.020 0.000 0.272 22 S C 0.722 175.330 174.600 0.013 0.000 1.145 22 S CA -0.328 57.880 58.200 0.013 0.000 0.835 22 S CB 0.854 64.060 63.200 0.009 0.000 1.104 22 S HN 0.250 nan 8.310 nan 0.000 0.458 23 S N 1.429 117.134 115.700 0.007 0.000 2.489 23 S HA 0.243 4.701 4.470 -0.020 0.000 0.228 23 S C 1.001 175.607 174.600 0.009 0.000 0.995 23 S CA 0.459 58.664 58.200 0.008 0.000 0.934 23 S CB -0.624 62.578 63.200 0.004 0.000 0.771 23 S HN 1.125 nan 8.310 nan 0.000 0.522 24 G N 0.790 109.595 108.800 0.008 0.000 2.420 24 G HA2 0.474 4.422 3.960 -0.020 0.000 0.284 24 G HA3 0.474 4.422 3.960 -0.020 0.000 0.284 24 G C -0.620 174.290 174.900 0.017 0.000 1.177 24 G CA -0.549 44.557 45.100 0.010 0.000 0.841 24 G HN 0.202 nan 8.290 nan 0.000 0.527 25 T N 2.667 117.232 114.554 0.018 0.000 2.834 25 T HA 0.187 4.525 4.350 -0.020 0.000 0.298 25 T C 0.148 174.867 174.700 0.030 0.000 0.966 25 T CA 0.051 62.166 62.100 0.025 0.000 1.141 25 T CB 0.770 69.651 68.868 0.022 0.000 0.905 25 T HN 0.361 nan 8.240 nan 0.000 0.535 26 Q N 2.488 122.313 119.800 0.042 0.000 2.241 26 Q HA 0.373 4.702 4.340 -0.020 0.000 0.254 26 Q C -0.262 175.776 176.000 0.062 0.000 0.917 26 Q CA -0.223 55.611 55.803 0.053 0.000 0.919 26 Q CB 1.587 30.366 28.738 0.068 0.000 1.237 26 Q HN 0.528 nan 8.270 nan 0.000 0.434 27 T N 1.828 116.416 114.554 0.056 0.000 2.791 27 T HA 0.433 4.771 4.350 -0.020 0.000 0.288 27 T C -0.312 174.422 174.700 0.056 0.000 0.999 27 T CA -0.427 61.706 62.100 0.055 0.000 0.952 27 T CB 0.934 69.822 68.868 0.033 0.000 0.938 27 T HN 0.204 nan 8.240 nan 0.000 0.444 28 V N 5.345 125.303 119.914 0.072 0.000 2.384 28 V HA 0.442 4.550 4.120 -0.020 0.000 0.287 28 V C -0.053 176.005 176.094 -0.060 0.000 1.020 28 V CA -0.967 61.365 62.300 0.053 0.000 0.850 28 V CB 1.307 33.221 31.823 0.152 0.000 0.987 28 V HN 0.768 nan 8.190 nan 0.000 0.436 29 N N 3.115 121.782 118.700 -0.055 0.000 2.362 29 N HA 0.604 5.332 4.740 -0.020 0.000 0.298 29 N C -1.139 174.322 175.510 -0.081 0.000 1.048 29 N CA -0.344 52.647 53.050 -0.099 0.000 0.858 29 N CB 2.696 41.152 38.487 -0.053 0.000 1.218 29 N HN 0.368 nan 8.380 nan 0.000 0.488 30 V N 3.361 123.201 119.914 -0.123 0.000 2.409 30 V HA 0.394 4.502 4.120 -0.020 0.000 0.291 30 V C -0.149 175.937 176.094 -0.014 0.000 1.020 30 V CA -0.772 61.503 62.300 -0.041 0.000 0.848 30 V CB 1.721 33.518 31.823 -0.043 0.000 0.990 30 V HN 0.432 nan 8.190 nan 0.000 0.430 31 L N 5.351 126.587 121.223 0.022 0.000 2.322 31 L HA 0.677 5.005 4.340 -0.020 0.000 0.279 31 L C -0.300 176.598 176.870 0.048 0.000 1.036 31 L CA -0.505 54.347 54.840 0.019 0.000 0.807 31 L CB 1.878 43.942 42.059 0.007 0.000 1.226 31 L HN 0.366 nan 8.230 nan 0.000 0.433 32 V N 2.860 122.799 119.914 0.042 0.000 2.483 32 V HA 0.322 4.430 4.120 -0.020 0.000 0.297 32 V C 0.420 176.526 176.094 0.021 0.000 1.027 32 V CA -0.763 61.568 62.300 0.052 0.000 0.855 32 V CB 1.376 33.255 31.823 0.093 0.000 0.995 32 V HN 0.908 nan 8.190 nan 0.000 0.424 33 N N 4.842 123.547 118.700 0.008 0.000 2.714 33 N HA -0.224 4.505 4.740 -0.020 0.000 0.252 33 N C 0.768 176.276 175.510 -0.003 0.000 1.014 33 N CA 1.154 54.203 53.050 -0.002 0.000 0.735 33 N CB -0.846 37.640 38.487 -0.002 0.000 0.924 33 N HN 0.910 nan 8.380 nan 0.000 0.540 34 N N -2.258 116.440 118.700 -0.004 0.000 2.863 34 N HA -0.227 4.501 4.740 -0.020 0.000 0.245 34 N C -0.793 174.714 175.510 -0.006 0.000 1.001 34 N CA 1.607 54.654 53.050 -0.006 0.000 0.901 34 N CB -0.978 37.504 38.487 -0.008 0.000 1.124 34 N HN 0.750 nan 8.380 nan 0.000 0.582 35 E N 0.369 120.567 120.200 -0.003 0.000 2.191 35 E HA 0.301 4.639 4.350 -0.020 0.000 0.274 35 E C -0.343 176.251 176.600 -0.009 0.000 0.948 35 E CA -0.433 55.963 56.400 -0.007 0.000 0.802 35 E CB 1.074 30.771 29.700 -0.006 0.000 1.137 35 E HN -0.040 nan 8.360 nan 0.000 0.397 36 T N 1.960 116.504 114.554 -0.017 0.000 2.817 36 T HA 0.141 4.479 4.350 -0.020 0.000 0.295 36 T C 0.660 175.339 174.700 -0.035 0.000 0.958 36 T CA 0.075 62.157 62.100 -0.030 0.000 1.157 36 T CB 0.813 69.660 68.868 -0.035 0.000 0.898 36 T HN 0.605 nan 8.240 nan 0.000 0.536 37 A N 2.801 125.595 122.820 -0.043 0.000 2.127 37 A HA 0.741 5.049 4.320 -0.020 0.000 0.204 37 A C 0.951 178.481 177.584 -0.090 0.000 1.243 37 A CA 0.321 52.329 52.037 -0.048 0.000 0.887 37 A CB 0.471 19.459 19.000 -0.019 0.000 0.933 37 A HN 0.940 nan 8.150 nan 0.000 0.479 38 A N -1.173 121.556 122.820 -0.152 0.000 2.574 38 A HA 0.657 4.965 4.320 -0.020 0.000 0.297 38 A C -0.834 176.523 177.584 -0.378 0.000 1.062 38 A CA -0.258 51.613 52.037 -0.277 0.000 0.686 38 A CB 0.937 19.695 19.000 -0.403 0.000 1.285 38 A HN 0.125 nan 8.150 nan 0.000 0.403 39 T N 1.815 116.153 114.554 -0.360 0.000 2.928 39 T HA 0.669 5.007 4.350 -0.020 0.000 0.296 39 T C -1.345 173.256 174.700 -0.165 0.000 1.000 39 T CA -0.076 61.855 62.100 -0.282 0.000 0.989 39 T CB 0.430 69.239 68.868 -0.098 0.000 1.005 39 T HN 0.366 nan 8.240 nan 0.000 0.442 40 F N 1.886 121.839 119.950 0.005 0.000 2.522 40 F HA 0.774 5.289 4.527 -0.020 0.000 0.324 40 F C 0.634 176.435 175.800 0.001 0.000 1.077 40 F CA -1.364 56.633 58.000 -0.004 0.000 0.944 40 F CB 1.966 40.959 39.000 -0.013 0.000 1.175 40 F HN 0.551 nan 8.300 nan 0.000 0.468 41 S N 0.686 116.504 115.700 0.196 0.000 2.548 41 S HA 0.973 5.432 4.470 -0.020 0.000 0.276 41 S C -0.751 173.891 174.600 0.070 0.000 1.129 41 S CA -0.322 57.943 58.200 0.109 0.000 0.931 41 S CB 1.896 65.140 63.200 0.074 0.000 1.068 41 S HN 1.356 nan 8.310 nan 0.000 0.480 42 G N 0.951 109.784 108.800 0.055 0.000 2.451 42 G HA2 0.518 4.467 3.960 -0.020 0.000 0.292 42 G HA3 0.518 4.467 3.960 -0.020 0.000 0.292 42 G C -2.404 172.516 174.900 0.033 0.000 1.427 42 G CA -0.548 44.572 45.100 0.033 0.000 0.792 42 G HN 0.762 nan 8.290 nan 0.000 0.498 43 Q N -0.099 119.716 119.800 0.026 0.000 2.305 43 Q HA 0.719 5.047 4.340 -0.020 0.000 0.271 43 Q C -1.419 174.597 176.000 0.026 0.000 1.046 43 Q CA -0.656 55.163 55.803 0.027 0.000 0.798 43 Q CB 2.039 30.789 28.738 0.021 0.000 1.286 43 Q HN 1.055 nan 8.270 nan 0.000 0.435 44 S N 1.138 116.857 115.700 0.033 0.000 2.543 44 S HA 0.442 4.901 4.470 -0.020 0.000 0.274 44 S C -0.334 174.287 174.600 0.035 0.000 1.149 44 S CA 0.100 58.321 58.200 0.034 0.000 0.866 44 S CB 1.149 64.376 63.200 0.044 0.000 1.111 44 S HN 0.649 nan 8.310 nan 0.000 0.457 45 T N 0.539 115.109 114.554 0.028 0.000 3.176 45 T HA 0.384 4.722 4.350 -0.020 0.000 0.263 45 T C 0.128 174.842 174.700 0.025 0.000 1.021 45 T CA -0.355 61.760 62.100 0.024 0.000 0.905 45 T CB -0.360 68.517 68.868 0.016 0.000 1.057 45 T HN 0.453 nan 8.240 nan 0.000 0.558 46 N N 2.138 120.857 118.700 0.033 0.000 2.433 46 N HA 0.195 4.923 4.740 -0.020 0.000 0.270 46 N C -0.011 175.528 175.510 0.048 0.000 1.354 46 N CA -0.176 52.892 53.050 0.031 0.000 0.889 46 N CB 0.484 38.987 38.487 0.026 0.000 1.285 46 N HN 0.307 nan 8.380 nan 0.000 0.503 47 N N 0.635 119.376 118.700 0.068 0.000 2.741 47 N HA -0.206 4.522 4.740 -0.020 0.000 0.250 47 N C -0.351 175.287 175.510 0.213 0.000 1.115 47 N CA 0.682 53.804 53.050 0.121 0.000 0.724 47 N CB -0.956 37.550 38.487 0.032 0.000 1.090 47 N HN 0.456 nan 8.380 nan 0.000 0.558 48 A N -0.529 122.374 122.820 0.138 0.000 2.531 48 A HA 0.349 4.658 4.320 -0.020 0.000 0.236 48 A C 0.678 178.316 177.584 0.090 0.000 1.062 48 A CA 0.030 52.130 52.037 0.104 0.000 0.760 48 A CB 0.530 19.557 19.000 0.045 0.000 0.995 48 A HN 0.285 nan 8.150 nan 0.000 0.501 49 V N 4.220 124.131 119.914 -0.005 0.000 2.450 49 V HA -0.010 4.098 4.120 -0.020 0.000 0.281 49 V C 1.404 177.373 176.094 -0.209 0.000 1.019 49 V CA 1.059 63.211 62.300 -0.247 0.000 1.062 49 V CB 0.028 31.681 31.823 -0.282 0.000 0.979 49 V HN 0.782 nan 8.190 nan 0.000 0.477 50 I N 2.126 122.552 120.570 -0.239 0.000 3.883 50 I HA 0.629 4.787 4.170 -0.020 0.000 0.326 50 I C 0.766 176.676 176.117 -0.345 0.000 1.283 50 I CA 0.341 61.534 61.300 -0.179 0.000 1.161 50 I CB 0.298 38.268 38.000 -0.050 0.000 1.012 50 I HN 0.626 nan 8.210 nan 0.000 0.421 51 G N 0.061 108.458 108.800 -0.672 0.000 2.442 51 G HA2 0.442 4.390 3.960 -0.020 0.000 0.296 51 G HA3 0.442 4.390 3.960 -0.020 0.000 0.296 51 G C -1.465 172.630 174.900 -1.342 0.000 1.564 51 G CA -0.204 44.136 45.100 -1.266 0.000 0.828 51 G HN 0.028 nan 8.290 nan 0.000 0.571 52 T N -0.582 113.410 114.554 -0.936 0.000 2.982 52 T HA 0.739 5.077 4.350 -0.020 0.000 0.321 52 T C -1.203 173.438 174.700 -0.098 0.000 1.229 52 T CA -0.347 61.503 62.100 -0.418 0.000 1.044 52 T CB 1.956 70.664 68.868 -0.266 0.000 1.184 52 T HN 0.902 nan 8.240 nan 0.000 0.477 53 Q N 2.093 121.947 119.800 0.089 0.000 2.578 53 Q HA 0.639 4.967 4.340 -0.020 0.000 0.284 53 Q C -2.002 173.995 176.000 -0.005 0.000 0.960 53 Q CA -0.787 55.071 55.803 0.091 0.000 0.809 53 Q CB 2.226 31.098 28.738 0.223 0.000 1.462 53 Q HN 0.551 nan 8.270 nan 0.000 0.392 54 V N 3.602 123.470 119.914 -0.076 0.000 2.398 54 V HA 0.560 4.668 4.120 -0.020 0.000 0.286 54 V C -0.322 175.600 176.094 -0.286 0.000 1.026 54 V CA -0.394 61.797 62.300 -0.181 0.000 0.868 54 V CB 1.207 32.962 31.823 -0.113 0.000 0.982 54 V HN 0.629 nan 8.190 nan 0.000 0.443 55 L N 3.494 124.360 121.223 -0.596 0.000 2.283 55 L HA 0.659 4.988 4.340 -0.020 0.000 0.259 55 L C -0.315 176.194 176.870 -0.602 0.000 1.027 55 L CA -0.770 53.700 54.840 -0.616 0.000 0.828 55 L CB 2.206 43.811 42.059 -0.756 0.000 1.380 55 L HN 0.533 nan 8.230 nan 0.000 0.425 56 N N -0.452 118.092 118.700 -0.261 0.000 2.362 56 N HA 0.146 4.875 4.740 -0.020 0.000 0.298 56 N C 0.462 176.045 175.510 0.122 0.000 1.048 56 N CA -0.136 52.879 53.050 -0.058 0.000 0.858 56 N CB 2.113 40.575 38.487 -0.041 0.000 1.218 56 N HN 0.674 nan 8.380 nan 0.000 0.488 57 S N 1.675 117.502 115.700 0.212 0.000 2.515 57 S HA 0.133 4.591 4.470 -0.020 0.000 0.231 57 S C 1.179 175.803 174.600 0.040 0.000 0.987 57 S CA 0.539 58.829 58.200 0.149 0.000 0.936 57 S CB -0.647 62.526 63.200 -0.045 0.000 0.766 57 S HN 1.022 nan 8.310 nan 0.000 0.528 58 G N 1.446 110.261 108.800 0.026 0.000 2.697 58 G HA2 -0.303 3.645 3.960 -0.020 0.000 0.240 58 G HA3 -0.303 3.645 3.960 -0.020 0.000 0.240 58 G C 0.740 175.635 174.900 -0.008 0.000 1.346 58 G CA 0.491 45.594 45.100 0.006 0.000 0.887 58 G HN 1.198 nan 8.290 nan 0.000 0.569 59 S N -0.979 114.716 115.700 -0.008 0.000 2.423 59 S HA -0.032 4.426 4.470 -0.020 0.000 0.231 59 S C 2.487 177.078 174.600 -0.016 0.000 1.014 59 S CA 2.201 60.395 58.200 -0.011 0.000 0.965 59 S CB -0.355 62.840 63.200 -0.008 0.000 0.785 59 S HN 2.178 nan 8.310 nan 0.000 0.495 60 S N 0.606 116.295 115.700 -0.018 0.000 2.470 60 S HA 0.395 4.853 4.470 -0.020 0.000 0.222 60 S C 1.880 176.457 174.600 -0.038 0.000 1.024 60 S CA 0.657 58.843 58.200 -0.023 0.000 0.931 60 S CB -0.891 62.298 63.200 -0.018 0.000 0.791 60 S HN 1.397 nan 8.310 nan 0.000 0.513 61 G N 1.661 110.430 108.800 -0.052 0.000 2.205 61 G HA2 -0.355 3.594 3.960 -0.020 0.000 0.269 61 G HA3 -0.355 3.594 3.960 -0.020 0.000 0.269 61 G C 0.026 174.860 174.900 -0.109 0.000 0.977 61 G CA 0.733 45.773 45.100 -0.100 0.000 0.652 61 G HN 0.748 nan 8.290 nan 0.000 0.539 62 K N 0.496 120.859 120.400 -0.062 0.000 2.349 62 K HA 0.487 4.796 4.320 -0.020 0.000 0.288 62 K C -0.303 176.270 176.600 -0.045 0.000 1.058 62 K CA -0.359 55.898 56.287 -0.049 0.000 0.953 62 K CB 0.660 33.142 32.500 -0.030 0.000 0.997 62 K HN 0.036 nan 8.250 nan 0.000 0.477 63 V N 4.788 124.675 119.914 -0.045 0.000 2.540 63 V HA 0.288 4.396 4.120 -0.020 0.000 0.302 63 V C -0.655 175.477 176.094 0.064 0.000 1.035 63 V CA -0.788 61.504 62.300 -0.013 0.000 0.873 63 V CB 1.594 33.314 31.823 -0.173 0.000 0.992 63 V HN 0.820 nan 8.190 nan 0.000 0.428 64 Q N 3.079 122.914 119.800 0.060 0.000 2.347 64 Q HA 0.726 5.054 4.340 -0.020 0.000 0.271 64 Q C -1.962 174.084 176.000 0.077 0.000 1.064 64 Q CA -0.500 55.327 55.803 0.040 0.000 0.800 64 Q CB 2.527 31.260 28.738 -0.009 0.000 1.304 64 Q HN 0.564 nan 8.270 nan 0.000 0.438 65 V N 3.714 123.689 119.914 0.101 0.000 2.435 65 V HA 0.428 4.537 4.120 -0.020 0.000 0.290 65 V C -0.607 175.526 176.094 0.065 0.000 1.030 65 V CA -0.511 61.855 62.300 0.109 0.000 0.881 65 V CB 1.628 33.567 31.823 0.193 0.000 0.983 65 V HN 0.824 nan 8.190 nan 0.000 0.445 66 Q N 2.777 122.604 119.800 0.046 0.000 2.394 66 Q HA 0.809 5.137 4.340 -0.020 0.000 0.273 66 Q C -1.550 174.476 176.000 0.043 0.000 1.089 66 Q CA -0.747 55.078 55.803 0.036 0.000 0.812 66 Q CB 3.072 31.820 28.738 0.016 0.000 1.353 66 Q HN 0.551 nan 8.270 nan 0.000 0.438 67 V N 1.179 121.122 119.914 0.048 0.000 2.709 67 V HA 0.740 4.848 4.120 -0.020 0.000 0.308 67 V C -0.731 175.384 176.094 0.036 0.000 1.062 67 V CA -0.607 61.724 62.300 0.052 0.000 0.901 67 V CB 1.907 33.773 31.823 0.072 0.000 1.003 67 V HN 0.937 nan 8.190 nan 0.000 0.425 68 S N 2.579 118.298 115.700 0.032 0.000 2.588 68 S HA 0.867 5.325 4.470 -0.020 0.000 0.275 68 S C -1.338 173.275 174.600 0.022 0.000 1.130 68 S CA -0.815 57.398 58.200 0.022 0.000 0.855 68 S CB 2.162 65.372 63.200 0.016 0.000 1.116 68 S HN 0.511 nan 8.310 nan 0.000 0.472 69 V N 2.166 122.088 119.914 0.015 0.000 2.409 69 V HA 0.466 4.574 4.120 -0.020 0.000 0.290 69 V C -0.393 175.707 176.094 0.010 0.000 1.017 69 V CA -0.781 61.527 62.300 0.013 0.000 0.841 69 V CB 0.290 32.117 31.823 0.007 0.000 1.003 69 V HN 1.086 nan 8.190 nan 0.000 0.426 70 N N 4.033 122.739 118.700 0.011 0.000 2.714 70 N HA -0.215 4.513 4.740 -0.020 0.000 0.252 70 N C 1.156 176.670 175.510 0.007 0.000 1.014 70 N CA 1.327 54.382 53.050 0.009 0.000 0.735 70 N CB -0.858 37.633 38.487 0.007 0.000 0.924 70 N HN 1.431 nan 8.380 nan 0.000 0.540 71 G N -1.415 107.390 108.800 0.008 0.000 2.199 71 G HA2 -0.375 3.573 3.960 -0.020 0.000 0.254 71 G HA3 -0.375 3.573 3.960 -0.020 0.000 0.254 71 G C 0.114 175.017 174.900 0.006 0.000 0.982 71 G CA 0.347 45.451 45.100 0.006 0.000 0.632 71 G HN 0.497 nan 8.290 nan 0.000 0.529 72 R N 1.633 122.136 120.500 0.006 0.000 2.229 72 R HA 0.444 4.772 4.340 -0.020 0.000 0.328 72 R C -2.425 173.879 176.300 0.007 0.000 1.009 72 R CA -1.665 54.438 56.100 0.004 0.000 0.864 72 R CB 1.431 31.732 30.300 0.001 0.000 1.085 72 R HN 0.155 nan 8.270 nan 0.000 0.453 73 P HA 0.050 nan 4.420 nan 0.000 0.276 73 P C -0.707 176.601 177.300 0.013 0.000 1.235 73 P CA -0.108 63.000 63.100 0.013 0.000 0.772 73 P CB 1.163 32.871 31.700 0.013 0.000 0.871 74 S N 1.934 117.645 115.700 0.017 0.000 2.580 74 S HA 0.125 4.583 4.470 -0.020 0.000 0.274 74 S C 0.107 174.731 174.600 0.039 0.000 1.329 74 S CA -0.235 57.972 58.200 0.012 0.000 1.036 74 S CB 0.207 63.414 63.200 0.012 0.000 0.919 74 S HN 0.489 nan 8.310 nan 0.000 0.515 75 D N 1.582 122.009 120.400 0.045 0.000 2.351 75 D HA 0.304 4.933 4.640 -0.020 0.000 0.251 75 D C -0.673 175.763 176.300 0.227 0.000 1.137 75 D CA 0.028 54.105 54.000 0.127 0.000 0.879 75 D CB 0.345 41.250 40.800 0.174 0.000 1.181 75 D HN 0.291 nan 8.370 nan 0.000 0.448 76 L N 3.253 124.588 121.223 0.187 0.000 2.334 76 L HA 0.639 4.968 4.340 -0.020 0.000 0.272 76 L C -0.310 176.640 176.870 0.133 0.000 1.020 76 L CA -1.292 53.657 54.840 0.181 0.000 0.812 76 L CB 1.681 43.800 42.059 0.101 0.000 1.264 76 L HN 0.267 nan 8.230 nan 0.000 0.439 77 V N -0.881 119.102 119.914 0.115 0.000 2.876 77 V HA 0.965 5.073 4.120 -0.020 0.000 0.312 77 V C -0.391 175.747 176.094 0.073 0.000 1.085 77 V CA -0.439 61.868 62.300 0.013 0.000 0.945 77 V CB 1.696 33.441 31.823 -0.131 0.000 1.017 77 V HN 0.917 nan 8.190 nan 0.000 0.428 78 S N 1.341 117.080 115.700 0.064 0.000 2.588 78 S HA 1.023 5.481 4.470 -0.020 0.000 0.269 78 S C -0.596 174.098 174.600 0.157 0.000 1.157 78 S CA -0.258 58.038 58.200 0.161 0.000 0.824 78 S CB 1.516 64.819 63.200 0.172 0.000 1.126 78 S HN 2.655 nan 8.310 nan 0.000 0.464 79 A N 0.423 123.403 122.820 0.267 0.000 2.601 79 A HA 0.787 5.095 4.320 -0.020 0.000 0.291 79 A C -1.704 176.056 177.584 0.293 0.000 1.075 79 A CA -0.676 51.498 52.037 0.227 0.000 0.671 79 A CB 1.527 20.595 19.000 0.113 0.000 1.277 79 A HN 0.940 nan 8.150 nan 0.000 0.417 80 Q N 0.488 120.426 119.800 0.231 0.000 2.342 80 Q HA 0.710 5.039 4.340 -0.020 0.000 0.267 80 Q C -1.777 174.270 176.000 0.078 0.000 1.038 80 Q CA -0.635 55.254 55.803 0.142 0.000 0.832 80 Q CB 2.032 30.884 28.738 0.191 0.000 1.323 80 Q HN 0.698 nan 8.270 nan 0.000 0.448 81 V N 4.895 124.840 119.914 0.052 0.000 2.656 81 V HA 0.538 4.646 4.120 -0.020 0.000 0.307 81 V C -0.568 175.549 176.094 0.039 0.000 1.051 81 V CA -0.673 61.653 62.300 0.044 0.000 0.893 81 V CB 1.939 33.779 31.823 0.029 0.000 0.999 81 V HN 0.716 nan 8.190 nan 0.000 0.426 82 I N 5.140 125.715 120.570 0.007 0.000 2.436 82 I HA 0.503 4.661 4.170 -0.020 0.000 0.289 82 I C -0.814 175.304 176.117 0.001 0.000 1.010 82 I CA -0.489 60.789 61.300 -0.035 0.000 1.098 82 I CB 1.801 39.766 38.000 -0.058 0.000 1.266 82 I HN 0.304 nan 8.210 nan 0.000 0.434 83 L N 4.735 125.965 121.223 0.012 0.000 2.317 83 L HA 0.344 4.672 4.340 -0.020 0.000 0.281 83 L C 1.044 177.910 176.870 -0.006 0.000 1.024 83 L CA -0.542 54.312 54.840 0.024 0.000 0.810 83 L CB 1.672 43.779 42.059 0.079 0.000 1.240 83 L HN 0.737 nan 8.230 nan 0.000 0.427 84 T N 2.273 116.825 114.554 -0.003 0.000 3.799 84 T HA -0.268 4.071 4.350 -0.020 0.000 0.358 84 T C 0.975 175.665 174.700 -0.015 0.000 0.759 84 T CA 1.252 63.347 62.100 -0.007 0.000 1.869 84 T CB -1.215 67.650 68.868 -0.005 0.000 1.837 84 T HN 0.892 nan 8.240 nan 0.000 0.762 85 N N -0.597 118.092 118.700 -0.018 0.000 2.708 85 N HA -0.206 4.522 4.740 -0.020 0.000 0.251 85 N C 0.291 175.783 175.510 -0.031 0.000 1.123 85 N CA 2.276 55.315 53.050 -0.018 0.000 0.739 85 N CB -0.684 37.799 38.487 -0.006 0.000 1.113 85 N HN 0.914 nan 8.380 nan 0.000 0.561 86 E N -1.314 118.851 120.200 -0.058 0.000 2.783 86 E HA 0.268 4.606 4.350 -0.020 0.000 0.205 86 E C -0.585 175.917 176.600 -0.164 0.000 0.955 86 E CA -0.030 56.325 56.400 -0.076 0.000 1.594 86 E CB -0.072 29.599 29.700 -0.049 0.000 1.686 86 E HN 0.221 nan 8.360 nan 0.000 0.902 87 L N 2.682 123.794 121.223 -0.185 0.000 2.265 87 L HA 0.513 4.842 4.340 -0.020 0.000 0.288 87 L C -1.141 175.447 176.870 -0.470 0.000 1.058 87 L CA -0.117 54.532 54.840 -0.318 0.000 0.809 87 L CB 0.877 42.814 42.059 -0.203 0.000 1.179 87 L HN 0.063 nan 8.230 nan 0.000 0.429 88 N N 5.367 123.559 118.700 -0.847 0.000 2.400 88 N HA 0.426 5.155 4.740 -0.020 0.000 0.288 88 N C -1.511 173.332 175.510 -1.112 0.000 1.024 88 N CA -0.252 52.153 53.050 -1.075 0.000 0.894 88 N CB 1.429 38.654 38.487 -2.105 0.000 1.173 88 N HN 0.371 nan 8.380 nan 0.000 0.487 89 F N 0.828 120.488 119.950 -0.483 0.000 2.493 89 F HA 0.523 5.037 4.527 -0.023 0.000 0.329 89 F C 0.186 175.827 175.800 -0.265 0.000 1.126 89 F CA -0.910 56.919 58.000 -0.286 0.000 0.937 89 F CB 1.732 40.638 39.000 -0.157 0.000 1.146 89 F HN 0.340 nan 8.300 nan 0.000 0.442 90 A N 5.135 127.896 122.820 -0.099 0.000 2.303 90 A HA 0.876 5.185 4.320 -0.020 0.000 0.320 90 A C -1.209 176.246 177.584 -0.214 0.000 1.192 90 A CA -0.560 51.220 52.037 -0.428 0.000 0.821 90 A CB 0.679 18.950 19.000 -1.215 0.000 1.188 90 A HN 0.802 nan 8.150 nan 0.000 0.492 91 L N 2.855 124.080 121.223 0.003 0.000 2.362 91 L HA 0.704 5.032 4.340 -0.020 0.000 0.275 91 L C -0.964 176.063 176.870 0.262 0.000 0.998 91 L CA -0.929 53.995 54.840 0.140 0.000 0.820 91 L CB 2.148 44.269 42.059 0.104 0.000 1.270 91 L HN 0.418 nan 8.230 nan 0.000 0.415 92 V N 1.353 121.415 119.914 0.247 0.000 2.638 92 V HA 0.762 4.870 4.120 -0.020 0.000 0.306 92 V C 0.214 176.431 176.094 0.205 0.000 1.052 92 V CA -0.491 61.961 62.300 0.254 0.000 0.885 92 V CB 1.898 33.892 31.823 0.284 0.000 0.999 92 V HN 0.870 nan 8.190 nan 0.000 0.424 93 G N 2.190 111.106 108.800 0.194 0.000 2.511 93 G HA2 0.823 4.772 3.960 -0.020 0.000 0.318 93 G HA3 0.823 4.772 3.960 -0.020 0.000 0.318 93 G C -0.638 174.420 174.900 0.263 0.000 1.210 93 G CA -0.364 44.865 45.100 0.216 0.000 0.969 93 G HN 1.024 nan 8.290 nan 0.000 0.484 94 S N -0.764 115.073 115.700 0.229 0.000 2.541 94 S HA 0.663 5.122 4.470 -0.020 0.000 0.271 94 S C -1.418 173.133 174.600 -0.081 0.000 1.133 94 S CA -0.885 57.403 58.200 0.147 0.000 0.876 94 S CB 2.539 65.799 63.200 0.101 0.000 1.105 94 S HN 0.645 nan 8.310 nan 0.000 0.470 95 E N 0.780 120.805 120.200 -0.292 0.000 2.199 95 E HA 0.485 4.823 4.350 -0.020 0.000 0.265 95 E C -0.794 175.673 176.600 -0.221 0.000 0.882 95 E CA -0.568 55.538 56.400 -0.490 0.000 0.759 95 E CB 1.386 30.419 29.700 -1.111 0.000 1.148 95 E HN 0.708 nan 8.360 nan 0.000 0.412 96 D N 2.429 122.739 120.400 -0.151 0.000 2.431 96 D HA 0.278 4.906 4.640 -0.020 0.000 0.213 96 D C 0.588 176.847 176.300 -0.067 0.000 1.130 96 D CA -0.027 53.927 54.000 -0.077 0.000 0.834 96 D CB 0.500 41.275 40.800 -0.042 0.000 0.985 96 D HN 0.403 nan 8.370 nan 0.000 0.504 97 G N -1.110 107.634 108.800 -0.094 0.000 2.933 97 G HA2 0.347 4.295 3.960 -0.020 0.000 0.203 97 G HA3 0.347 4.295 3.960 -0.020 0.000 0.203 97 G C 0.128 174.988 174.900 -0.066 0.000 1.170 97 G CA -0.083 44.978 45.100 -0.065 0.000 0.880 97 G HN -0.042 nan 8.290 nan 0.000 0.573 98 T N 0.616 115.142 114.554 -0.047 0.000 2.969 98 T HA 0.111 4.449 4.350 -0.020 0.000 0.250 98 T C 1.577 176.263 174.700 -0.023 0.000 1.021 98 T CA 1.127 63.210 62.100 -0.028 0.000 1.003 98 T CB 0.092 68.952 68.868 -0.014 0.000 1.040 98 T HN 0.574 nan 8.240 nan 0.000 0.492 99 D N 1.512 121.893 120.400 -0.033 0.000 2.347 99 D HA -0.040 4.588 4.640 -0.020 0.000 0.215 99 D C 0.339 176.640 176.300 0.001 0.000 0.976 99 D CA 0.175 54.167 54.000 -0.013 0.000 0.884 99 D CB -0.551 40.242 40.800 -0.012 0.000 0.915 99 D HN 0.062 nan 8.370 nan 0.000 0.526 100 N N 1.447 120.124 118.700 -0.038 0.000 2.721 100 N HA -0.171 4.558 4.740 -0.020 0.000 0.249 100 N C 0.104 175.700 175.510 0.144 0.000 1.072 100 N CA 1.196 54.264 53.050 0.030 0.000 0.710 100 N CB -1.489 37.118 38.487 0.200 0.000 0.993 100 N HN 0.629 nan 8.380 nan 0.000 0.547 101 D N -1.418 119.002 120.400 0.032 0.000 2.317 101 D HA -0.130 4.498 4.640 -0.020 0.000 0.211 101 D C 0.713 177.107 176.300 0.156 0.000 0.966 101 D CA 0.318 54.370 54.000 0.086 0.000 0.876 101 D CB -0.366 40.454 40.800 0.034 0.000 0.927 101 D HN 0.511 nan 8.370 nan 0.000 0.519 102 Y N 0.220 120.532 120.300 0.021 0.000 4.324 102 Y HA -0.293 4.252 4.550 -0.008 0.000 0.224 102 Y C 0.769 176.691 175.900 0.036 0.000 1.113 102 Y CA 0.856 58.973 58.100 0.029 0.000 1.887 102 Y CB -2.433 36.043 38.460 0.026 0.000 1.602 102 Y HN 0.372 nan 8.280 nan 0.000 0.654 103 N N -1.652 117.093 118.700 0.074 0.000 2.187 103 N HA 0.039 4.768 4.740 -0.020 0.000 0.212 103 N C 0.718 176.263 175.510 0.059 0.000 1.152 103 N CA 0.669 53.762 53.050 0.072 0.000 0.872 103 N CB 0.125 38.640 38.487 0.048 0.000 1.025 103 N HN 0.259 nan 8.380 nan 0.000 0.514 104 D N 1.018 121.434 120.400 0.026 0.000 2.117 104 D HA -0.018 4.611 4.640 -0.020 0.000 0.197 104 D C 0.268 176.605 176.300 0.063 0.000 0.987 104 D CA 1.200 55.214 54.000 0.023 0.000 0.829 104 D CB 0.125 40.913 40.800 -0.019 0.000 0.961 104 D HN 0.483 nan 8.370 nan 0.000 0.460 105 A N 0.361 123.232 122.820 0.086 0.000 2.371 105 A HA 0.560 4.868 4.320 -0.020 0.000 0.311 105 A C -0.848 176.836 177.584 0.167 0.000 1.068 105 A CA -0.540 51.576 52.037 0.131 0.000 0.744 105 A CB 2.147 21.221 19.000 0.123 0.000 1.239 105 A HN -0.074 nan 8.150 nan 0.000 0.435 106 V N 2.574 122.626 119.914 0.230 0.000 2.540 106 V HA 0.567 4.675 4.120 -0.020 0.000 0.302 106 V C -0.584 175.717 176.094 0.345 0.000 1.035 106 V CA -0.476 61.983 62.300 0.266 0.000 0.873 106 V CB 1.695 33.660 31.823 0.237 0.000 0.992 106 V HN 0.701 nan 8.190 nan 0.000 0.428 107 V N 5.256 125.345 119.914 0.291 0.000 2.540 107 V HA 0.567 4.675 4.120 -0.020 0.000 0.302 107 V C -0.476 175.783 176.094 0.275 0.000 1.035 107 V CA -0.652 61.818 62.300 0.284 0.000 0.873 107 V CB 2.105 34.081 31.823 0.255 0.000 0.992 107 V HN 0.572 nan 8.190 nan 0.000 0.428 108 V N 6.170 126.259 119.914 0.292 0.000 2.444 108 V HA 0.534 4.642 4.120 -0.020 0.000 0.294 108 V C -0.332 175.904 176.094 0.236 0.000 1.022 108 V CA -0.361 62.100 62.300 0.270 0.000 0.850 108 V CB 1.818 33.851 31.823 0.351 0.000 0.992 108 V HN 0.705 nan 8.190 nan 0.000 0.426 109 I N 6.408 127.085 120.570 0.179 0.000 2.404 109 I HA 0.510 4.668 4.170 -0.020 0.000 0.293 109 I C -0.405 175.825 176.117 0.188 0.000 0.992 109 I CA -0.318 61.104 61.300 0.204 0.000 1.149 109 I CB 1.678 39.723 38.000 0.075 0.000 1.315 109 I HN 0.764 nan 8.210 nan 0.000 0.446 110 N N 6.581 125.418 118.700 0.228 0.000 2.225 110 N HA 0.529 5.257 4.740 -0.020 0.000 0.298 110 N C -1.698 173.955 175.510 0.238 0.000 1.076 110 N CA -0.694 52.367 53.050 0.018 0.000 0.792 110 N CB 2.380 40.769 38.487 -0.163 0.000 1.498 110 N HN 0.731 nan 8.380 nan 0.000 0.474 111 W N 0.002 121.204 121.300 -0.163 0.000 3.066 111 W HA 0.649 5.292 4.660 -0.027 0.000 0.330 111 W C -3.098 173.343 176.519 -0.130 0.000 1.253 111 W CA -1.551 55.747 57.345 -0.078 0.000 1.187 111 W CB 0.336 29.798 29.460 0.003 0.000 1.434 111 W HN 0.306 nan 8.180 nan 0.000 0.572 112 P HA 0.255 nan 4.420 nan 0.000 0.272 112 P C -0.592 176.767 177.300 0.099 0.000 1.240 112 P CA 0.097 63.314 63.100 0.196 0.000 0.791 112 P CB 1.615 33.391 31.700 0.127 0.000 0.978 113 L N -0.292 120.996 121.223 0.107 0.000 2.347 113 L HA 0.768 5.096 4.340 -0.020 0.000 0.268 113 L C 1.078 177.971 176.870 0.038 0.000 1.019 113 L CA -0.480 54.395 54.840 0.058 0.000 0.806 113 L CB 0.702 42.794 42.059 0.056 0.000 1.339 113 L HN 0.770 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.948 3.960 -0.020 0.000 0.244 114 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925