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_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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 T N 3.079 117.614 114.554 -0.032 0.000 2.940 2 T HA 0.430 4.016 4.350 -1.274 0.000 0.309 2 T C -0.119 174.541 174.700 -0.067 0.000 1.056 2 T CA 0.409 62.480 62.100 -0.048 0.000 1.137 2 T CB 0.146 68.979 68.868 -0.059 0.000 0.976 2 T HN 0.536 nan 8.240 nan 0.000 0.547 3 Q N 0.520 120.274 119.800 -0.076 0.000 2.456 3 Q HA 0.527 4.103 4.340 -1.274 0.000 0.283 3 Q C 0.838 176.746 176.000 -0.154 0.000 1.084 3 Q CA -0.485 55.260 55.803 -0.097 0.000 0.801 3 Q CB 2.037 30.758 28.738 -0.029 0.000 1.434 3 Q HN 0.970 nan 8.270 nan 0.000 0.419 4 G N -0.012 108.634 108.800 -0.257 0.000 2.148 4 G HA2 -0.226 2.970 3.960 -1.274 0.000 0.254 4 G HA3 -0.226 2.970 3.960 -1.274 0.000 0.254 4 G C -0.249 174.307 174.900 -0.573 0.000 0.981 4 G CA 0.344 45.259 45.100 -0.308 0.000 0.670 4 G HN 0.311 nan 8.290 nan 0.000 0.528 5 V N 0.378 119.831 119.914 -0.768 0.000 2.495 5 V HA 0.837 4.193 4.120 -1.274 0.000 0.298 5 V C -0.400 175.201 176.094 -0.821 0.000 1.031 5 V CA -0.749 61.192 62.300 -0.598 0.000 0.871 5 V CB 1.393 33.050 31.823 -0.276 0.000 0.988 5 V HN 0.254 nan 8.190 nan 0.000 0.432 6 F N 0.916 120.848 119.950 -0.030 0.000 2.578 6 F HA 0.562 4.319 4.527 -1.283 0.000 0.311 6 F C 0.369 176.110 175.800 -0.098 0.000 1.094 6 F CA -0.743 57.236 58.000 -0.036 0.000 0.923 6 F CB 2.158 41.145 39.000 -0.022 0.000 1.230 6 F HN 0.257 nan 8.300 nan 0.000 0.450 7 T N 4.392 119.009 114.554 0.104 0.000 2.738 7 T HA 0.562 4.147 4.350 -1.274 0.000 0.298 7 T C -0.286 174.370 174.700 -0.073 0.000 0.962 7 T CA -0.343 61.754 62.100 -0.005 0.000 0.972 7 T CB 0.368 69.244 68.868 0.012 0.000 0.928 7 T HN 0.165 nan 8.240 nan 0.000 0.474 8 L N 5.599 126.663 121.223 -0.265 0.000 2.387 8 L HA 0.510 4.086 4.340 -1.274 0.000 0.266 8 L C -1.773 174.924 176.870 -0.288 0.000 1.059 8 L CA -2.273 52.254 54.840 -0.522 0.000 0.801 8 L CB 0.071 41.574 42.059 -0.926 0.000 1.223 8 L HN 0.379 nan 8.230 nan 0.000 0.456 9 P HA 0.063 nan 4.420 nan 0.000 0.266 9 P C -0.950 176.267 177.300 -0.139 0.000 1.195 9 P CA -0.345 62.684 63.100 -0.118 0.000 0.768 9 P CB 0.375 32.047 31.700 -0.047 0.000 0.838 10 A N 3.281 126.056 122.820 -0.075 0.000 2.483 10 A HA 0.033 3.589 4.320 -1.274 0.000 0.238 10 A C 0.732 178.291 177.584 -0.041 0.000 1.070 10 A CA 0.172 52.175 52.037 -0.056 0.000 0.770 10 A CB -1.241 17.741 19.000 -0.030 0.000 1.008 10 A HN 0.733 nan 8.150 nan 0.000 0.497 11 N N -0.706 117.978 118.700 -0.026 0.000 2.727 11 N HA -0.142 3.834 4.740 -1.274 0.000 0.249 11 N C -0.664 174.846 175.510 -0.001 0.000 1.048 11 N CA 1.132 54.178 53.050 -0.006 0.000 0.714 11 N CB -1.209 37.276 38.487 -0.004 0.000 0.959 11 N HN 0.657 nan 8.380 nan 0.000 0.544 12 T N 0.334 114.885 114.554 -0.004 0.000 2.824 12 T HA 0.342 3.927 4.350 -1.274 0.000 0.282 12 T C 0.301 175.048 174.700 0.078 0.000 0.993 12 T CA -0.717 61.388 62.100 0.008 0.000 0.967 12 T CB 1.558 70.381 68.868 -0.076 0.000 0.960 12 T HN 0.082 nan 8.240 nan 0.000 0.441 13 R N 2.295 122.838 120.500 0.073 0.000 2.491 13 R HA 0.456 4.032 4.340 -1.274 0.000 0.283 13 R C -0.521 175.886 176.300 0.179 0.000 1.072 13 R CA -0.058 56.077 56.100 0.059 0.000 1.048 13 R CB 0.224 30.532 30.300 0.013 0.000 0.983 13 R HN 0.642 nan 8.270 nan 0.000 0.450 14 F N -1.590 118.363 119.950 0.005 0.000 2.599 14 F HA 0.647 4.410 4.527 -1.273 0.000 0.311 14 F C -0.008 175.834 175.800 0.070 0.000 1.076 14 F CA -1.369 56.670 58.000 0.065 0.000 0.937 14 F CB 1.143 40.153 39.000 0.016 0.000 1.282 14 F HN 0.467 nan 8.300 nan 0.000 0.460 15 G N 0.964 109.884 108.800 0.201 0.000 2.420 15 G HA2 0.518 3.714 3.960 -1.274 0.000 0.284 15 G HA3 0.518 3.714 3.960 -1.274 0.000 0.284 15 G C -1.692 173.359 174.900 0.251 0.000 1.177 15 G CA -0.816 44.349 45.100 0.108 0.000 0.841 15 G HN 1.000 nan 8.290 nan 0.000 0.527 16 V N 1.444 121.460 119.914 0.170 0.000 2.623 16 V HA 0.798 4.154 4.120 -1.274 0.000 0.304 16 V C -0.629 175.555 176.094 0.149 0.000 1.054 16 V CA -0.391 62.067 62.300 0.263 0.000 0.882 16 V CB 2.250 34.303 31.823 0.385 0.000 1.002 16 V HN 0.854 nan 8.190 nan 0.000 0.424 17 T N 5.980 120.583 114.554 0.082 0.000 2.921 17 T HA 0.805 4.390 4.350 -1.274 0.000 0.297 17 T C -0.549 174.014 174.700 -0.228 0.000 1.013 17 T CA -0.015 61.967 62.100 -0.197 0.000 0.990 17 T CB 1.589 70.339 68.868 -0.196 0.000 1.023 17 T HN 1.156 nan 8.240 nan 0.000 0.447 18 A N 2.913 125.465 122.820 -0.447 0.000 2.350 18 A HA 0.943 4.499 4.320 -1.274 0.000 0.324 18 A C -1.291 176.015 177.584 -0.463 0.000 1.118 18 A CA -0.657 51.246 52.037 -0.222 0.000 0.783 18 A CB 0.709 19.725 19.000 0.027 0.000 1.236 18 A HN 0.712 nan 8.150 nan 0.000 0.457 19 F N 0.547 120.508 119.950 0.017 0.000 2.563 19 F HA 0.711 4.472 4.527 -1.276 0.000 0.316 19 F C 0.516 176.332 175.800 0.027 0.000 1.076 19 F CA -0.484 57.521 58.000 0.009 0.000 0.921 19 F CB 2.509 41.518 39.000 0.014 0.000 1.209 19 F HN 0.717 nan 8.300 nan 0.000 0.462 20 A N 1.874 124.809 122.820 0.191 0.000 2.365 20 A HA 0.743 4.299 4.320 -1.274 0.000 0.318 20 A C -0.878 176.764 177.584 0.098 0.000 1.091 20 A CA -0.676 51.433 52.037 0.120 0.000 0.763 20 A CB 0.922 19.969 19.000 0.078 0.000 1.248 20 A HN 0.796 nan 8.150 nan 0.000 0.442 21 N N 1.123 119.865 118.700 0.070 0.000 2.716 21 N HA 0.325 4.301 4.740 -1.274 0.000 0.245 21 N C -1.315 174.211 175.510 0.027 0.000 1.495 21 N CA 0.024 53.100 53.050 0.044 0.000 0.759 21 N CB 1.421 39.930 38.487 0.038 0.000 1.261 21 N HN 0.606 nan 8.380 nan 0.000 0.515 22 S N -0.588 115.126 115.700 0.024 0.000 2.578 22 S HA 0.227 3.933 4.470 -1.274 0.000 0.272 22 S C 0.668 175.276 174.600 0.014 0.000 1.145 22 S CA -0.342 57.865 58.200 0.013 0.000 0.835 22 S CB 0.887 64.094 63.200 0.010 0.000 1.104 22 S HN 0.244 nan 8.310 nan 0.000 0.458 23 S N 1.420 117.125 115.700 0.008 0.000 2.489 23 S HA 0.266 3.972 4.470 -1.274 0.000 0.228 23 S C 0.978 175.583 174.600 0.009 0.000 0.995 23 S CA 0.378 58.583 58.200 0.008 0.000 0.934 23 S CB -0.525 62.678 63.200 0.005 0.000 0.771 23 S HN 1.097 nan 8.310 nan 0.000 0.522 24 G N 0.924 109.729 108.800 0.008 0.000 2.420 24 G HA2 0.466 3.662 3.960 -1.274 0.000 0.284 24 G HA3 0.466 3.662 3.960 -1.274 0.000 0.284 24 G C -0.579 174.331 174.900 0.017 0.000 1.177 24 G CA -0.544 44.561 45.100 0.010 0.000 0.841 24 G HN 0.203 nan 8.290 nan 0.000 0.527 25 T N 2.960 117.525 114.554 0.018 0.000 2.817 25 T HA 0.148 3.733 4.350 -1.274 0.000 0.295 25 T C 0.226 174.944 174.700 0.031 0.000 0.958 25 T CA 0.103 62.218 62.100 0.025 0.000 1.157 25 T CB 0.617 69.499 68.868 0.022 0.000 0.898 25 T HN 0.381 nan 8.240 nan 0.000 0.536 26 Q N 2.614 122.440 119.800 0.042 0.000 2.243 26 Q HA 0.330 3.906 4.340 -1.274 0.000 0.252 26 Q C -0.166 175.871 176.000 0.062 0.000 0.909 26 Q CA -0.178 55.657 55.803 0.053 0.000 0.922 26 Q CB 1.408 30.187 28.738 0.069 0.000 1.215 26 Q HN 0.515 nan 8.270 nan 0.000 0.427 27 T N 1.936 116.524 114.554 0.056 0.000 2.772 27 T HA 0.422 4.008 4.350 -1.274 0.000 0.288 27 T C -0.235 174.503 174.700 0.062 0.000 0.994 27 T CA -0.429 61.704 62.100 0.054 0.000 0.951 27 T CB 0.877 69.763 68.868 0.030 0.000 0.933 27 T HN 0.210 nan 8.240 nan 0.000 0.447 28 V N 5.189 125.155 119.914 0.085 0.000 2.384 28 V HA 0.458 3.814 4.120 -1.274 0.000 0.287 28 V C -0.234 175.851 176.094 -0.015 0.000 1.020 28 V CA -0.984 61.370 62.300 0.090 0.000 0.850 28 V CB 1.406 33.357 31.823 0.215 0.000 0.987 28 V HN 0.741 nan 8.190 nan 0.000 0.436 29 N N 3.229 121.920 118.700 -0.016 0.000 2.372 29 N HA 0.554 4.530 4.740 -1.274 0.000 0.291 29 N C -0.919 174.576 175.510 -0.025 0.000 1.024 29 N CA -0.319 52.692 53.050 -0.065 0.000 0.873 29 N CB 2.430 40.893 38.487 -0.039 0.000 1.206 29 N HN 0.375 nan 8.380 nan 0.000 0.486 30 V N 3.215 123.093 119.914 -0.059 0.000 2.357 30 V HA 0.395 3.751 4.120 -1.274 0.000 0.284 30 V C -0.241 175.872 176.094 0.030 0.000 1.018 30 V CA -0.754 61.566 62.300 0.032 0.000 0.841 30 V CB 1.096 32.963 31.823 0.072 0.000 0.991 30 V HN 0.389 nan 8.190 nan 0.000 0.437 31 L N 5.813 127.066 121.223 0.051 0.000 2.307 31 L HA 0.629 4.205 4.340 -1.274 0.000 0.282 31 L C -0.091 176.817 176.870 0.063 0.000 1.051 31 L CA -0.100 54.761 54.840 0.036 0.000 0.804 31 L CB 1.819 43.887 42.059 0.015 0.000 1.197 31 L HN 0.391 nan 8.230 nan 0.000 0.431 32 V N 3.091 123.039 119.914 0.057 0.000 2.444 32 V HA 0.379 3.735 4.120 -1.274 0.000 0.294 32 V C 0.303 176.412 176.094 0.026 0.000 1.022 32 V CA -0.849 61.489 62.300 0.063 0.000 0.850 32 V CB 1.436 33.325 31.823 0.111 0.000 0.992 32 V HN 0.831 nan 8.190 nan 0.000 0.426 33 N N 4.799 123.504 118.700 0.008 0.000 2.714 33 N HA -0.225 3.751 4.740 -1.274 0.000 0.252 33 N C 0.665 176.173 175.510 -0.003 0.000 1.014 33 N CA 1.174 54.222 53.050 -0.002 0.000 0.735 33 N CB -0.866 37.620 38.487 -0.001 0.000 0.924 33 N HN 0.921 nan 8.380 nan 0.000 0.540 34 N N -2.058 116.640 118.700 -0.003 0.000 2.800 34 N HA -0.235 3.741 4.740 -1.274 0.000 0.250 34 N C -0.561 174.946 175.510 -0.005 0.000 1.078 34 N CA 1.539 54.585 53.050 -0.006 0.000 0.804 34 N CB -0.967 37.514 38.487 -0.010 0.000 1.135 34 N HN 0.901 nan 8.380 nan 0.000 0.565 35 E N 0.104 120.304 120.200 -0.001 0.000 2.248 35 E HA 0.333 3.919 4.350 -1.274 0.000 0.267 35 E C -0.935 175.662 176.600 -0.006 0.000 0.877 35 E CA -0.305 56.092 56.400 -0.005 0.000 0.759 35 E CB 1.243 30.939 29.700 -0.005 0.000 1.182 35 E HN -0.020 nan 8.360 nan 0.000 0.418 36 T N 2.860 117.405 114.554 -0.016 0.000 2.829 36 T HA 0.276 3.862 4.350 -1.274 0.000 0.293 36 T C 0.699 175.378 174.700 -0.035 0.000 0.970 36 T CA 0.768 62.850 62.100 -0.029 0.000 1.168 36 T CB 0.625 69.468 68.868 -0.041 0.000 0.911 36 T HN 0.598 nan 8.240 nan 0.000 0.535 37 A N 2.889 125.686 122.820 -0.038 0.000 2.192 37 A HA 0.728 4.284 4.320 -1.274 0.000 0.208 37 A C 0.932 178.459 177.584 -0.096 0.000 1.220 37 A CA 0.313 52.323 52.037 -0.045 0.000 0.900 37 A CB 0.524 19.518 19.000 -0.009 0.000 0.937 37 A HN 0.933 nan 8.150 nan 0.000 0.487 38 A N -1.218 121.507 122.820 -0.159 0.000 2.547 38 A HA 0.654 4.210 4.320 -1.274 0.000 0.297 38 A C -0.642 176.648 177.584 -0.491 0.000 1.056 38 A CA 0.093 51.933 52.037 -0.327 0.000 0.688 38 A CB 1.062 19.845 19.000 -0.362 0.000 1.282 38 A HN 0.376 nan 8.150 nan 0.000 0.400 39 T N 1.351 115.553 114.554 -0.588 0.000 2.921 39 T HA 0.740 4.326 4.350 -1.274 0.000 0.297 39 T C -1.787 172.607 174.700 -0.510 0.000 1.013 39 T CA -0.237 61.570 62.100 -0.488 0.000 0.990 39 T CB 0.192 68.940 68.868 -0.200 0.000 1.023 39 T HN 0.548 nan 8.240 nan 0.000 0.447 40 F N 1.891 121.844 119.950 0.005 0.000 2.565 40 F HA 0.767 4.527 4.527 -1.278 0.000 0.313 40 F C 0.291 176.092 175.800 0.002 0.000 1.091 40 F CA -0.891 57.106 58.000 -0.004 0.000 0.915 40 F CB 2.472 41.463 39.000 -0.014 0.000 1.208 40 F HN 0.440 nan 8.300 nan 0.000 0.453 41 S N 0.302 116.114 115.700 0.186 0.000 2.549 41 S HA 0.958 4.664 4.470 -1.274 0.000 0.280 41 S C -0.462 174.186 174.600 0.079 0.000 1.109 41 S CA -0.864 57.400 58.200 0.107 0.000 0.905 41 S CB 2.299 65.538 63.200 0.065 0.000 1.081 41 S HN 1.168 nan 8.310 nan 0.000 0.477 42 G N 0.977 109.813 108.800 0.060 0.000 2.355 42 G HA2 0.460 3.656 3.960 -1.274 0.000 0.296 42 G HA3 0.460 3.656 3.960 -1.274 0.000 0.296 42 G C -2.470 172.452 174.900 0.037 0.000 1.507 42 G CA -0.538 44.587 45.100 0.041 0.000 0.823 42 G HN 0.506 nan 8.290 nan 0.000 0.569 43 Q N 0.060 119.878 119.800 0.029 0.000 2.337 43 Q HA 0.740 4.316 4.340 -1.274 0.000 0.270 43 Q C -1.286 174.730 176.000 0.027 0.000 1.043 43 Q CA -0.681 55.138 55.803 0.028 0.000 0.794 43 Q CB 1.989 30.740 28.738 0.022 0.000 1.281 43 Q HN 0.956 nan 8.270 nan 0.000 0.446 44 S N 1.205 116.924 115.700 0.031 0.000 2.542 44 S HA 0.369 4.075 4.470 -1.274 0.000 0.276 44 S C -0.296 174.324 174.600 0.034 0.000 1.148 44 S CA -0.028 58.192 58.200 0.033 0.000 0.886 44 S CB 1.161 64.387 63.200 0.042 0.000 1.109 44 S HN 0.661 nan 8.310 nan 0.000 0.458 45 T N 0.611 115.181 114.554 0.027 0.000 3.176 45 T HA 0.368 3.954 4.350 -1.274 0.000 0.263 45 T C 0.136 174.851 174.700 0.025 0.000 1.021 45 T CA -0.346 61.769 62.100 0.024 0.000 0.905 45 T CB -0.332 68.545 68.868 0.016 0.000 1.057 45 T HN 0.452 nan 8.240 nan 0.000 0.558 46 N N 2.377 121.097 118.700 0.033 0.000 2.365 46 N HA 0.211 4.187 4.740 -1.274 0.000 0.257 46 N C 0.074 175.616 175.510 0.053 0.000 1.287 46 N CA -0.195 52.875 53.050 0.033 0.000 0.882 46 N CB 0.147 38.650 38.487 0.027 0.000 1.250 46 N HN 0.484 nan 8.380 nan 0.000 0.507 47 N N 0.719 119.464 118.700 0.074 0.000 2.747 47 N HA -0.197 3.778 4.740 -1.274 0.000 0.249 47 N C -0.248 175.388 175.510 0.211 0.000 1.107 47 N CA 0.273 53.404 53.050 0.135 0.000 0.707 47 N CB -0.546 37.976 38.487 0.058 0.000 1.054 47 N HN 0.354 nan 8.380 nan 0.000 0.555 48 A N 0.180 123.076 122.820 0.127 0.000 2.561 48 A HA 0.237 3.792 4.320 -1.274 0.000 0.234 48 A C 0.840 178.452 177.584 0.046 0.000 1.055 48 A CA 0.187 52.270 52.037 0.078 0.000 0.756 48 A CB 0.563 19.582 19.000 0.033 0.000 0.986 48 A HN 0.207 nan 8.150 nan 0.000 0.505 49 V N 5.160 125.037 119.914 -0.061 0.000 2.352 49 V HA 0.023 3.378 4.120 -1.274 0.000 0.253 49 V C 1.448 177.385 176.094 -0.261 0.000 1.083 49 V CA 0.697 62.814 62.300 -0.304 0.000 0.993 49 V CB -0.423 31.204 31.823 -0.326 0.000 1.111 49 V HN 0.803 nan 8.190 nan 0.000 0.490 50 I N 1.675 122.096 120.570 -0.249 0.000 3.001 50 I HA 0.423 3.829 4.170 -1.274 0.000 0.268 50 I C 0.878 176.811 176.117 -0.306 0.000 1.267 50 I CA 0.758 61.956 61.300 -0.170 0.000 1.472 50 I CB -0.047 37.927 38.000 -0.044 0.000 1.089 50 I HN 0.577 nan 8.210 nan 0.000 0.468 51 G N -0.255 108.131 108.800 -0.690 0.000 2.442 51 G HA2 0.446 3.642 3.960 -1.274 0.000 0.296 51 G HA3 0.446 3.642 3.960 -1.274 0.000 0.296 51 G C -1.450 172.655 174.900 -1.325 0.000 1.564 51 G CA -0.111 44.315 45.100 -1.124 0.000 0.828 51 G HN 0.062 nan 8.290 nan 0.000 0.571 52 T N -0.855 113.233 114.554 -0.777 0.000 2.916 52 T HA 0.727 4.313 4.350 -1.274 0.000 0.305 52 T C -1.362 173.290 174.700 -0.080 0.000 1.119 52 T CA -0.367 61.486 62.100 -0.412 0.000 1.008 52 T CB 2.187 70.893 68.868 -0.269 0.000 1.129 52 T HN 0.905 nan 8.240 nan 0.000 0.480 53 Q N 1.768 121.602 119.800 0.057 0.000 2.472 53 Q HA 0.641 4.216 4.340 -1.274 0.000 0.281 53 Q C -1.990 173.990 176.000 -0.034 0.000 0.997 53 Q CA -0.591 55.257 55.803 0.075 0.000 0.828 53 Q CB 2.159 31.021 28.738 0.208 0.000 1.443 53 Q HN 0.563 nan 8.270 nan 0.000 0.390 54 V N 4.043 123.902 119.914 -0.091 0.000 2.394 54 V HA 0.617 3.973 4.120 -1.274 0.000 0.282 54 V C -0.264 175.656 176.094 -0.291 0.000 1.031 54 V CA -0.397 61.789 62.300 -0.190 0.000 0.881 54 V CB 0.998 32.752 31.823 -0.115 0.000 0.982 54 V HN 0.704 nan 8.190 nan 0.000 0.451 55 L N 3.529 124.394 121.223 -0.597 0.000 2.283 55 L HA 0.660 4.236 4.340 -1.274 0.000 0.259 55 L C -0.332 176.217 176.870 -0.535 0.000 1.027 55 L CA -0.772 53.707 54.840 -0.602 0.000 0.828 55 L CB 2.167 43.767 42.059 -0.766 0.000 1.380 55 L HN 0.520 nan 8.230 nan 0.000 0.425 56 N N -0.406 118.178 118.700 -0.193 0.000 2.342 56 N HA 0.145 4.121 4.740 -1.274 0.000 0.293 56 N C 0.483 176.108 175.510 0.192 0.000 1.026 56 N CA -0.095 52.963 53.050 0.014 0.000 0.857 56 N CB 2.112 40.595 38.487 -0.007 0.000 1.256 56 N HN 0.692 nan 8.380 nan 0.000 0.484 57 S N 1.874 117.732 115.700 0.262 0.000 2.481 57 S HA 0.114 3.820 4.470 -1.274 0.000 0.231 57 S C 1.166 175.793 174.600 0.046 0.000 0.996 57 S CA 0.639 58.931 58.200 0.154 0.000 0.942 57 S CB -0.631 62.521 63.200 -0.079 0.000 0.768 57 S HN 1.027 nan 8.310 nan 0.000 0.520 58 G N 1.266 110.087 108.800 0.034 0.000 2.697 58 G HA2 -0.295 2.901 3.960 -1.274 0.000 0.240 58 G HA3 -0.295 2.901 3.960 -1.274 0.000 0.240 58 G C 0.730 175.626 174.900 -0.007 0.000 1.346 58 G CA 0.579 45.686 45.100 0.011 0.000 0.887 58 G HN 1.241 nan 8.290 nan 0.000 0.569 59 S N -0.996 114.699 115.700 -0.007 0.000 2.402 59 S HA -0.058 3.647 4.470 -1.274 0.000 0.229 59 S C 2.536 177.125 174.600 -0.019 0.000 1.021 59 S CA 2.299 60.492 58.200 -0.012 0.000 0.974 59 S CB -0.446 62.749 63.200 -0.008 0.000 0.800 59 S HN 2.228 nan 8.310 nan 0.000 0.484 60 S N 0.573 116.260 115.700 -0.021 0.000 2.446 60 S HA 0.376 4.082 4.470 -1.274 0.000 0.225 60 S C 1.898 176.472 174.600 -0.044 0.000 1.016 60 S CA 0.712 58.896 58.200 -0.027 0.000 0.943 60 S CB -0.961 62.225 63.200 -0.022 0.000 0.786 60 S HN 1.488 nan 8.310 nan 0.000 0.508 61 G N 1.476 110.240 108.800 -0.061 0.000 2.189 61 G HA2 -0.346 2.850 3.960 -1.274 0.000 0.267 61 G HA3 -0.346 2.850 3.960 -1.274 0.000 0.267 61 G C 0.030 174.855 174.900 -0.124 0.000 0.975 61 G CA 0.635 45.667 45.100 -0.114 0.000 0.644 61 G HN 0.728 nan 8.290 nan 0.000 0.537 62 K N 0.604 120.959 120.400 -0.075 0.000 2.316 62 K HA 0.500 4.056 4.320 -1.274 0.000 0.289 62 K C -0.321 176.242 176.600 -0.061 0.000 1.070 62 K CA -0.358 55.892 56.287 -0.063 0.000 0.928 62 K CB 0.668 33.143 32.500 -0.040 0.000 1.039 62 K HN 0.038 nan 8.250 nan 0.000 0.480 63 V N 4.857 124.729 119.914 -0.069 0.000 2.487 63 V HA 0.276 3.632 4.120 -1.274 0.000 0.298 63 V C -0.638 175.473 176.094 0.028 0.000 1.028 63 V CA -0.787 61.492 62.300 -0.035 0.000 0.860 63 V CB 1.572 33.278 31.823 -0.196 0.000 0.991 63 V HN 0.794 nan 8.190 nan 0.000 0.427 64 Q N 3.184 123.007 119.800 0.039 0.000 2.337 64 Q HA 0.694 4.269 4.340 -1.274 0.000 0.270 64 Q C -1.839 174.202 176.000 0.069 0.000 1.043 64 Q CA -0.498 55.309 55.803 0.008 0.000 0.794 64 Q CB 2.458 31.180 28.738 -0.026 0.000 1.281 64 Q HN 0.572 nan 8.270 nan 0.000 0.446 65 V N 4.070 124.037 119.914 0.087 0.000 2.427 65 V HA 0.370 3.725 4.120 -1.274 0.000 0.286 65 V C -0.498 175.639 176.094 0.071 0.000 1.034 65 V CA -0.414 61.960 62.300 0.123 0.000 0.893 65 V CB 1.544 33.496 31.823 0.215 0.000 0.982 65 V HN 0.808 nan 8.190 nan 0.000 0.452 66 Q N 3.125 122.962 119.800 0.062 0.000 2.365 66 Q HA 0.754 4.330 4.340 -1.274 0.000 0.269 66 Q C -1.532 174.502 176.000 0.057 0.000 1.061 66 Q CA -0.721 55.109 55.803 0.045 0.000 0.816 66 Q CB 3.012 31.764 28.738 0.022 0.000 1.325 66 Q HN 0.551 nan 8.270 nan 0.000 0.446 67 V N 1.574 121.522 119.914 0.057 0.000 2.588 67 V HA 0.662 4.018 4.120 -1.274 0.000 0.304 67 V C -0.606 175.512 176.094 0.041 0.000 1.042 67 V CA -0.533 61.804 62.300 0.061 0.000 0.877 67 V CB 1.751 33.621 31.823 0.078 0.000 0.996 67 V HN 0.941 nan 8.190 nan 0.000 0.425 68 S N 3.044 118.765 115.700 0.035 0.000 2.618 68 S HA 0.857 4.563 4.470 -1.274 0.000 0.277 68 S C -1.240 173.374 174.600 0.023 0.000 1.138 68 S CA -0.872 57.343 58.200 0.023 0.000 0.844 68 S CB 2.187 65.397 63.200 0.017 0.000 1.127 68 S HN 0.427 nan 8.310 nan 0.000 0.474 69 V N 2.525 122.448 119.914 0.015 0.000 2.376 69 V HA 0.471 3.827 4.120 -1.274 0.000 0.287 69 V C -0.329 175.771 176.094 0.010 0.000 1.015 69 V CA -0.831 61.477 62.300 0.013 0.000 0.834 69 V CB 0.668 32.495 31.823 0.008 0.000 1.001 69 V HN 1.016 nan 8.190 nan 0.000 0.428 70 N N 4.440 123.146 118.700 0.011 0.000 2.686 70 N HA -0.235 3.741 4.740 -1.274 0.000 0.261 70 N C 1.302 176.815 175.510 0.006 0.000 1.001 70 N CA 1.438 54.493 53.050 0.008 0.000 0.764 70 N CB -0.681 37.810 38.487 0.007 0.000 0.898 70 N HN 1.470 nan 8.380 nan 0.000 0.544 71 G N -0.534 108.270 108.800 0.007 0.000 2.205 71 G HA2 -0.384 2.812 3.960 -1.274 0.000 0.261 71 G HA3 -0.384 2.812 3.960 -1.274 0.000 0.261 71 G C 0.143 175.046 174.900 0.005 0.000 0.980 71 G CA 0.636 45.739 45.100 0.005 0.000 0.632 71 G HN 0.702 nan 8.290 nan 0.000 0.533 72 R N 1.436 121.939 120.500 0.006 0.000 2.196 72 R HA 0.511 4.087 4.340 -1.274 0.000 0.340 72 R C -2.454 173.850 176.300 0.007 0.000 1.043 72 R CA -1.851 54.252 56.100 0.005 0.000 0.883 72 R CB 0.832 31.134 30.300 0.002 0.000 1.078 72 R HN 0.070 nan 8.270 nan 0.000 0.462 73 P HA 0.032 nan 4.420 nan 0.000 0.268 73 P C -0.827 176.480 177.300 0.013 0.000 1.204 73 P CA 0.125 63.233 63.100 0.014 0.000 0.768 73 P CB 1.206 32.914 31.700 0.014 0.000 0.842 74 S N 1.281 116.992 115.700 0.018 0.000 2.632 74 S HA 0.169 3.874 4.470 -1.274 0.000 0.267 74 S C -0.050 174.570 174.600 0.034 0.000 1.276 74 S CA -0.330 57.877 58.200 0.011 0.000 0.998 74 S CB 0.238 63.445 63.200 0.011 0.000 0.953 74 S HN 0.465 nan 8.310 nan 0.000 0.547 75 D N 1.176 121.599 120.400 0.038 0.000 2.295 75 D HA 0.337 4.213 4.640 -1.274 0.000 0.248 75 D C -0.748 175.678 176.300 0.210 0.000 1.154 75 D CA -0.156 53.914 54.000 0.117 0.000 0.857 75 D CB 0.259 41.157 40.800 0.163 0.000 1.117 75 D HN 0.271 nan 8.370 nan 0.000 0.468 76 L N 3.495 124.820 121.223 0.169 0.000 2.343 76 L HA 0.608 4.184 4.340 -1.274 0.000 0.275 76 L C -0.107 176.847 176.870 0.141 0.000 1.056 76 L CA -1.243 53.698 54.840 0.169 0.000 0.804 76 L CB 1.512 43.630 42.059 0.098 0.000 1.203 76 L HN 0.264 nan 8.230 nan 0.000 0.440 77 V N -0.622 119.371 119.914 0.133 0.000 2.876 77 V HA 0.946 4.302 4.120 -1.274 0.000 0.312 77 V C -0.339 175.810 176.094 0.092 0.000 1.085 77 V CA -0.450 61.876 62.300 0.043 0.000 0.945 77 V CB 1.671 33.444 31.823 -0.083 0.000 1.017 77 V HN 0.918 nan 8.190 nan 0.000 0.428 78 S N 1.401 117.154 115.700 0.087 0.000 2.615 78 S HA 1.030 4.735 4.470 -1.274 0.000 0.269 78 S C -0.582 174.127 174.600 0.181 0.000 1.161 78 S CA -0.260 58.052 58.200 0.187 0.000 0.817 78 S CB 1.583 64.919 63.200 0.226 0.000 1.131 78 S HN 2.658 nan 8.310 nan 0.000 0.467 79 A N 0.383 123.365 122.820 0.270 0.000 2.586 79 A HA 0.775 4.330 4.320 -1.274 0.000 0.291 79 A C -1.758 175.967 177.584 0.235 0.000 1.062 79 A CA -0.675 51.495 52.037 0.222 0.000 0.666 79 A CB 1.439 20.502 19.000 0.105 0.000 1.281 79 A HN 0.950 nan 8.150 nan 0.000 0.421 80 Q N 0.556 120.465 119.800 0.181 0.000 2.337 80 Q HA 0.698 4.274 4.340 -1.274 0.000 0.266 80 Q C -1.759 174.273 176.000 0.053 0.000 1.023 80 Q CA -0.622 55.236 55.803 0.091 0.000 0.829 80 Q CB 2.011 30.833 28.738 0.140 0.000 1.306 80 Q HN 0.695 nan 8.270 nan 0.000 0.449 81 V N 5.025 124.957 119.914 0.030 0.000 2.604 81 V HA 0.555 3.911 4.120 -1.274 0.000 0.305 81 V C -0.501 175.605 176.094 0.020 0.000 1.043 81 V CA -0.674 61.645 62.300 0.032 0.000 0.888 81 V CB 1.910 33.747 31.823 0.023 0.000 0.995 81 V HN 0.716 nan 8.190 nan 0.000 0.429 82 I N 5.046 125.614 120.570 -0.003 0.000 2.466 82 I HA 0.493 3.899 4.170 -1.274 0.000 0.289 82 I C -0.799 175.315 176.117 -0.005 0.000 1.026 82 I CA -0.435 60.838 61.300 -0.044 0.000 1.078 82 I CB 1.808 39.768 38.000 -0.066 0.000 1.249 82 I HN 0.303 nan 8.210 nan 0.000 0.429 83 L N 4.519 125.747 121.223 0.008 0.000 2.325 83 L HA 0.356 3.932 4.340 -1.274 0.000 0.278 83 L C 1.121 177.986 176.870 -0.009 0.000 1.023 83 L CA -0.604 54.249 54.840 0.020 0.000 0.811 83 L CB 1.660 43.766 42.059 0.077 0.000 1.249 83 L HN 0.707 nan 8.230 nan 0.000 0.431 84 T N 2.234 116.785 114.554 -0.005 0.000 3.580 84 T HA -0.277 3.309 4.350 -1.274 0.000 0.376 84 T C 0.994 175.683 174.700 -0.018 0.000 0.765 84 T CA 1.305 63.399 62.100 -0.010 0.000 1.870 84 T CB -1.241 67.622 68.868 -0.007 0.000 1.788 84 T HN 0.869 nan 8.240 nan 0.000 0.692 85 N N -0.652 118.035 118.700 -0.022 0.000 2.708 85 N HA -0.208 3.768 4.740 -1.274 0.000 0.251 85 N C 0.297 175.787 175.510 -0.034 0.000 1.123 85 N CA 2.202 55.239 53.050 -0.022 0.000 0.739 85 N CB -0.678 37.804 38.487 -0.009 0.000 1.113 85 N HN 0.905 nan 8.380 nan 0.000 0.561 86 E N -1.262 118.902 120.200 -0.061 0.000 3.001 86 E HA 0.272 3.857 4.350 -1.274 0.000 0.211 86 E C -0.537 175.961 176.600 -0.170 0.000 1.026 86 E CA -0.055 56.297 56.400 -0.079 0.000 1.614 86 E CB -0.068 29.600 29.700 -0.053 0.000 1.672 86 E HN 0.215 nan 8.360 nan 0.000 0.869 87 L N 2.654 123.764 121.223 -0.189 0.000 2.265 87 L HA 0.503 4.079 4.340 -1.274 0.000 0.288 87 L C -1.134 175.449 176.870 -0.478 0.000 1.058 87 L CA -0.086 54.562 54.840 -0.319 0.000 0.809 87 L CB 0.871 42.810 42.059 -0.201 0.000 1.179 87 L HN 0.083 nan 8.230 nan 0.000 0.429 88 N N 5.328 123.508 118.700 -0.865 0.000 2.372 88 N HA 0.429 4.405 4.740 -1.274 0.000 0.291 88 N C -1.553 173.299 175.510 -1.097 0.000 1.024 88 N CA -0.254 52.139 53.050 -1.094 0.000 0.873 88 N CB 1.440 38.636 38.487 -2.151 0.000 1.206 88 N HN 0.382 nan 8.380 nan 0.000 0.486 89 F N 0.880 120.536 119.950 -0.490 0.000 2.493 89 F HA 0.500 4.263 4.527 -1.274 0.000 0.329 89 F C 0.225 175.858 175.800 -0.279 0.000 1.126 89 F CA -0.905 56.921 58.000 -0.290 0.000 0.937 89 F CB 1.689 40.590 39.000 -0.164 0.000 1.146 89 F HN 0.337 nan 8.300 nan 0.000 0.442 90 A N 5.273 128.018 122.820 -0.124 0.000 2.288 90 A HA 0.870 4.426 4.320 -1.274 0.000 0.320 90 A C -1.106 176.328 177.584 -0.251 0.000 1.217 90 A CA -0.544 51.199 52.037 -0.491 0.000 0.840 90 A CB 0.574 18.834 19.000 -1.235 0.000 1.179 90 A HN 0.806 nan 8.150 nan 0.000 0.504 91 L N 2.865 124.054 121.223 -0.058 0.000 2.365 91 L HA 0.705 4.280 4.340 -1.274 0.000 0.273 91 L C -0.913 176.109 176.870 0.253 0.000 1.000 91 L CA -0.905 54.005 54.840 0.117 0.000 0.819 91 L CB 2.120 44.228 42.059 0.082 0.000 1.284 91 L HN 0.410 nan 8.230 nan 0.000 0.418 92 V N 1.309 121.371 119.914 0.246 0.000 2.638 92 V HA 0.796 4.152 4.120 -1.274 0.000 0.306 92 V C 0.195 176.409 176.094 0.201 0.000 1.052 92 V CA -0.470 61.985 62.300 0.260 0.000 0.885 92 V CB 1.872 33.876 31.823 0.302 0.000 0.999 92 V HN 0.877 nan 8.190 nan 0.000 0.424 93 G N 2.084 110.996 108.800 0.187 0.000 2.600 93 G HA2 0.854 4.050 3.960 -1.274 0.000 0.303 93 G HA3 0.854 4.050 3.960 -1.274 0.000 0.303 93 G C -0.713 174.334 174.900 0.245 0.000 1.253 93 G CA -0.307 44.914 45.100 0.201 0.000 0.974 93 G HN 1.116 nan 8.290 nan 0.000 0.483 94 S N -0.891 114.946 115.700 0.229 0.000 2.537 94 S HA 0.629 4.335 4.470 -1.274 0.000 0.271 94 S C -1.564 172.992 174.600 -0.074 0.000 1.148 94 S CA -0.848 57.443 58.200 0.151 0.000 0.868 94 S CB 2.461 65.723 63.200 0.104 0.000 1.115 94 S HN 0.717 nan 8.310 nan 0.000 0.461 95 E N 0.900 120.927 120.200 -0.289 0.000 2.199 95 E HA 0.493 4.079 4.350 -1.274 0.000 0.265 95 E C -0.506 175.959 176.600 -0.225 0.000 0.882 95 E CA -0.558 55.545 56.400 -0.495 0.000 0.759 95 E CB 1.445 30.446 29.700 -1.164 0.000 1.148 95 E HN 0.696 nan 8.360 nan 0.000 0.412 96 D N 2.497 122.804 120.400 -0.155 0.000 2.433 96 D HA 0.235 4.111 4.640 -1.274 0.000 0.211 96 D C 0.620 176.878 176.300 -0.070 0.000 1.114 96 D CA 0.174 54.126 54.000 -0.081 0.000 0.837 96 D CB 0.444 41.218 40.800 -0.042 0.000 0.984 96 D HN 0.400 nan 8.370 nan 0.000 0.505 97 G N -0.246 108.497 108.800 -0.095 0.000 3.187 97 G HA2 0.393 3.589 3.960 -1.274 0.000 0.175 97 G HA3 0.393 3.589 3.960 -1.274 0.000 0.175 97 G C 0.385 175.246 174.900 -0.066 0.000 1.112 97 G CA 0.179 45.241 45.100 -0.065 0.000 0.821 97 G HN 0.124 nan 8.290 nan 0.000 0.636 98 T N -2.021 112.504 114.554 -0.047 0.000 3.004 98 T HA 0.145 3.730 4.350 -1.274 0.000 0.266 98 T C 0.978 175.666 174.700 -0.021 0.000 0.986 98 T CA 1.100 63.183 62.100 -0.029 0.000 0.902 98 T CB 0.460 69.320 68.868 -0.014 0.000 1.118 98 T HN 0.401 nan 8.240 nan 0.000 0.522 99 D N 1.512 121.894 120.400 -0.031 0.000 2.349 99 D HA -0.007 3.869 4.640 -1.274 0.000 0.215 99 D C 0.323 176.626 176.300 0.004 0.000 1.016 99 D CA -0.115 53.878 54.000 -0.011 0.000 0.870 99 D CB -0.751 40.043 40.800 -0.011 0.000 0.917 99 D HN 0.217 nan 8.370 nan 0.000 0.524 100 N N 1.730 120.414 118.700 -0.025 0.000 2.716 100 N HA -0.175 3.801 4.740 -1.274 0.000 0.250 100 N C 0.072 175.667 175.510 0.142 0.000 1.033 100 N CA 1.223 54.302 53.050 0.048 0.000 0.727 100 N CB -1.385 37.219 38.487 0.196 0.000 0.950 100 N HN 0.611 nan 8.380 nan 0.000 0.541 101 D N -1.447 118.974 120.400 0.036 0.000 2.317 101 D HA -0.131 3.745 4.640 -1.274 0.000 0.211 101 D C 0.671 177.066 176.300 0.157 0.000 0.966 101 D CA 0.212 54.263 54.000 0.085 0.000 0.876 101 D CB -0.388 40.432 40.800 0.034 0.000 0.927 101 D HN 0.518 nan 8.370 nan 0.000 0.519 102 Y N 0.313 120.623 120.300 0.017 0.000 3.978 102 Y HA -0.296 4.268 4.550 0.022 0.000 0.219 102 Y C 0.622 176.539 175.900 0.028 0.000 1.153 102 Y CA 0.865 58.980 58.100 0.024 0.000 1.718 102 Y CB -2.368 36.105 38.460 0.022 0.000 1.541 102 Y HN 0.371 nan 8.280 nan 0.000 0.640 103 N N -2.036 116.707 118.700 0.072 0.000 2.200 103 N HA 0.062 4.038 4.740 -1.274 0.000 0.224 103 N C 0.642 176.183 175.510 0.052 0.000 1.179 103 N CA 0.527 53.616 53.050 0.066 0.000 0.877 103 N CB 0.195 38.707 38.487 0.041 0.000 1.072 103 N HN 0.221 nan 8.380 nan 0.000 0.519 104 D N 0.994 121.408 120.400 0.024 0.000 2.117 104 D HA 0.009 3.885 4.640 -1.274 0.000 0.198 104 D C 0.235 176.570 176.300 0.058 0.000 0.982 104 D CA 1.137 55.149 54.000 0.020 0.000 0.828 104 D CB 0.154 40.941 40.800 -0.023 0.000 0.967 104 D HN 0.478 nan 8.370 nan 0.000 0.464 105 A N 0.428 123.296 122.820 0.080 0.000 2.371 105 A HA 0.563 4.118 4.320 -1.274 0.000 0.311 105 A C -0.772 176.907 177.584 0.160 0.000 1.068 105 A CA -0.534 51.578 52.037 0.126 0.000 0.744 105 A CB 2.068 21.142 19.000 0.123 0.000 1.239 105 A HN -0.076 nan 8.150 nan 0.000 0.435 106 V N 2.444 122.489 119.914 0.218 0.000 2.495 106 V HA 0.587 3.943 4.120 -1.274 0.000 0.298 106 V C -0.562 175.745 176.094 0.354 0.000 1.031 106 V CA -0.486 61.963 62.300 0.248 0.000 0.871 106 V CB 1.705 33.633 31.823 0.175 0.000 0.988 106 V HN 0.689 nan 8.190 nan 0.000 0.432 107 V N 5.097 125.192 119.914 0.301 0.000 2.531 107 V HA 0.535 3.891 4.120 -1.274 0.000 0.301 107 V C -0.493 175.777 176.094 0.294 0.000 1.034 107 V CA -0.625 61.858 62.300 0.305 0.000 0.865 107 V CB 2.123 34.111 31.823 0.275 0.000 0.995 107 V HN 0.586 nan 8.190 nan 0.000 0.424 108 V N 6.226 126.331 119.914 0.318 0.000 2.409 108 V HA 0.532 3.888 4.120 -1.274 0.000 0.291 108 V C -0.249 175.994 176.094 0.248 0.000 1.020 108 V CA -0.394 62.075 62.300 0.283 0.000 0.848 108 V CB 1.787 33.822 31.823 0.352 0.000 0.990 108 V HN 0.693 nan 8.190 nan 0.000 0.430 109 I N 6.339 127.028 120.570 0.199 0.000 2.377 109 I HA 0.500 3.906 4.170 -1.274 0.000 0.293 109 I C -0.319 175.922 176.117 0.206 0.000 0.987 109 I CA -0.281 61.161 61.300 0.237 0.000 1.185 109 I CB 1.586 39.675 38.000 0.148 0.000 1.341 109 I HN 0.779 nan 8.210 nan 0.000 0.455 110 N N 6.699 125.545 118.700 0.242 0.000 2.260 110 N HA 0.499 4.475 4.740 -1.274 0.000 0.293 110 N C -1.718 173.933 175.510 0.235 0.000 1.058 110 N CA -0.707 52.346 53.050 0.004 0.000 0.824 110 N CB 2.315 40.684 38.487 -0.197 0.000 1.551 110 N HN 0.738 nan 8.380 nan 0.000 0.475 111 W N 0.226 121.433 121.300 -0.154 0.000 3.074 111 W HA 0.673 4.566 4.660 -1.279 0.000 0.332 111 W C -3.072 173.371 176.519 -0.127 0.000 1.253 111 W CA -1.601 55.699 57.345 -0.075 0.000 1.180 111 W CB 0.365 29.829 29.460 0.007 0.000 1.445 111 W HN 0.287 nan 8.180 nan 0.000 0.573 112 P HA 0.243 nan 4.420 nan 0.000 0.274 112 P C -0.544 176.814 177.300 0.096 0.000 1.246 112 P CA 0.040 63.258 63.100 0.197 0.000 0.795 112 P CB 1.565 33.346 31.700 0.135 0.000 1.006 113 L N -0.281 121.008 121.223 0.109 0.000 2.376 113 L HA 0.709 4.285 4.340 -1.274 0.000 0.267 113 L C 1.160 178.052 176.870 0.037 0.000 1.035 113 L CA -0.334 54.541 54.840 0.059 0.000 0.800 113 L CB 0.470 42.564 42.059 0.058 0.000 1.290 113 L HN 0.773 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.196 3.960 -1.274 0.000 0.244 114 G HA3 0.000 3.196 3.960 -1.274 0.000 0.244 114 G CA 0.000 45.109 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925