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 1ous_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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.744 117.277 114.554 -0.035 0.000 2.928 2 T HA 0.438 4.787 4.350 -0.002 0.000 0.305 2 T C -0.169 174.488 174.700 -0.072 0.000 1.035 2 T CA 0.386 62.456 62.100 -0.051 0.000 1.145 2 T CB 0.155 68.987 68.868 -0.060 0.000 0.963 2 T HN 0.514 nan 8.240 nan 0.000 0.545 3 Q N 0.595 120.346 119.800 -0.081 0.000 2.451 3 Q HA 0.545 4.884 4.340 -0.002 0.000 0.281 3 Q C 0.899 176.800 176.000 -0.165 0.000 1.099 3 Q CA -0.403 55.338 55.803 -0.104 0.000 0.806 3 Q CB 2.017 30.732 28.738 -0.038 0.000 1.419 3 Q HN 0.966 nan 8.270 nan 0.000 0.427 4 G N -0.017 108.616 108.800 -0.278 0.000 2.159 4 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.256 4 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.256 4 G C -0.246 174.281 174.900 -0.622 0.000 0.977 4 G CA 0.289 45.187 45.100 -0.337 0.000 0.652 4 G HN 0.326 nan 8.290 nan 0.000 0.531 5 V N 0.594 120.026 119.914 -0.803 0.000 2.448 5 V HA 0.830 4.949 4.120 -0.002 0.000 0.295 5 V C -0.427 175.179 176.094 -0.812 0.000 1.025 5 V CA -0.703 61.232 62.300 -0.608 0.000 0.859 5 V CB 1.328 32.981 31.823 -0.283 0.000 0.988 5 V HN 0.248 nan 8.190 nan 0.000 0.431 6 F N 1.041 120.978 119.950 -0.022 0.000 2.578 6 F HA 0.552 5.078 4.527 -0.001 0.000 0.311 6 F C 0.368 176.109 175.800 -0.099 0.000 1.094 6 F CA -0.735 57.250 58.000 -0.025 0.000 0.923 6 F CB 2.199 41.200 39.000 0.001 0.000 1.230 6 F HN 0.243 nan 8.300 nan 0.000 0.450 7 T N 4.455 119.073 114.554 0.106 0.000 2.753 7 T HA 0.585 4.933 4.350 -0.002 0.000 0.297 7 T C -0.377 174.262 174.700 -0.102 0.000 0.981 7 T CA -0.326 61.763 62.100 -0.019 0.000 0.956 7 T CB 0.258 69.128 68.868 0.003 0.000 0.936 7 T HN 0.167 nan 8.240 nan 0.000 0.463 8 L N 5.980 127.012 121.223 -0.318 0.000 2.375 8 L HA 0.545 4.884 4.340 -0.002 0.000 0.268 8 L C -1.783 174.870 176.870 -0.362 0.000 1.058 8 L CA -2.261 52.211 54.840 -0.614 0.000 0.803 8 L CB 0.405 41.788 42.059 -1.127 0.000 1.212 8 L HN 0.369 nan 8.230 nan 0.000 0.451 9 P HA 0.158 nan 4.420 nan 0.000 0.271 9 P C -0.988 176.217 177.300 -0.159 0.000 1.218 9 P CA -0.422 62.593 63.100 -0.142 0.000 0.780 9 P CB 0.817 32.489 31.700 -0.047 0.000 0.901 10 A N 2.872 125.640 122.820 -0.087 0.000 2.386 10 A HA 0.110 4.429 4.320 -0.002 0.000 0.246 10 A C 0.605 178.165 177.584 -0.041 0.000 1.089 10 A CA -0.127 51.872 52.037 -0.064 0.000 0.790 10 A CB -1.210 17.767 19.000 -0.038 0.000 1.042 10 A HN 0.691 nan 8.150 nan 0.000 0.497 11 N N -0.986 117.702 118.700 -0.021 0.000 2.707 11 N HA -0.140 4.599 4.740 -0.002 0.000 0.253 11 N C -0.753 174.761 175.510 0.007 0.000 0.998 11 N CA 1.483 54.531 53.050 -0.002 0.000 0.751 11 N CB -0.972 37.516 38.487 0.000 0.000 0.920 11 N HN 0.662 nan 8.380 nan 0.000 0.539 12 T N 0.095 114.653 114.554 0.008 0.000 2.886 12 T HA 0.405 4.754 4.350 -0.002 0.000 0.292 12 T C 0.154 174.918 174.700 0.108 0.000 1.012 12 T CA -0.746 61.373 62.100 0.031 0.000 0.982 12 T CB 1.745 70.585 68.868 -0.047 0.000 1.018 12 T HN 0.074 nan 8.240 nan 0.000 0.451 13 R N 1.994 122.562 120.500 0.113 0.000 2.357 13 R HA 0.646 4.985 4.340 -0.002 0.000 0.296 13 R C -0.756 175.682 176.300 0.230 0.000 1.052 13 R CA -0.506 55.658 56.100 0.106 0.000 0.988 13 R CB 0.592 30.913 30.300 0.035 0.000 1.025 13 R HN 0.637 nan 8.270 nan 0.000 0.469 14 F N -1.449 118.518 119.950 0.029 0.000 2.599 14 F HA 0.695 5.220 4.527 -0.003 0.000 0.311 14 F C -0.206 175.645 175.800 0.086 0.000 1.076 14 F CA -1.379 56.678 58.000 0.095 0.000 0.937 14 F CB 1.153 40.194 39.000 0.067 0.000 1.282 14 F HN 0.488 nan 8.300 nan 0.000 0.460 15 G N 0.781 109.711 108.800 0.216 0.000 2.389 15 G HA2 0.565 4.524 3.960 -0.002 0.000 0.317 15 G HA3 0.565 4.524 3.960 -0.002 0.000 0.317 15 G C -1.836 173.193 174.900 0.215 0.000 1.137 15 G CA -1.032 44.125 45.100 0.094 0.000 0.870 15 G HN 1.065 nan 8.290 nan 0.000 0.496 16 V N 1.359 121.361 119.914 0.147 0.000 2.525 16 V HA 0.784 4.903 4.120 -0.002 0.000 0.299 16 V C -0.631 175.544 176.094 0.135 0.000 1.034 16 V CA -0.342 62.102 62.300 0.239 0.000 0.863 16 V CB 2.004 34.028 31.823 0.334 0.000 0.999 16 V HN 0.839 nan 8.190 nan 0.000 0.423 17 T N 6.026 120.591 114.554 0.019 0.000 2.886 17 T HA 0.822 5.170 4.350 -0.002 0.000 0.292 17 T C -0.532 173.936 174.700 -0.387 0.000 1.012 17 T CA -0.075 61.857 62.100 -0.279 0.000 0.982 17 T CB 1.654 70.325 68.868 -0.328 0.000 1.018 17 T HN 1.146 nan 8.240 nan 0.000 0.451 18 A N 2.719 125.212 122.820 -0.545 0.000 2.342 18 A HA 0.907 5.225 4.320 -0.002 0.000 0.323 18 A C -1.318 175.947 177.584 -0.532 0.000 1.125 18 A CA -0.627 51.188 52.037 -0.369 0.000 0.785 18 A CB 0.639 19.617 19.000 -0.037 0.000 1.221 18 A HN 0.661 nan 8.150 nan 0.000 0.463 19 F N 0.688 120.646 119.950 0.013 0.000 2.538 19 F HA 0.754 5.280 4.527 -0.002 0.000 0.325 19 F C 0.595 176.407 175.800 0.020 0.000 1.066 19 F CA -0.449 57.553 58.000 0.004 0.000 0.946 19 F CB 2.367 41.373 39.000 0.009 0.000 1.199 19 F HN 0.719 nan 8.300 nan 0.000 0.473 20 A N 1.579 124.522 122.820 0.205 0.000 2.386 20 A HA 0.733 5.052 4.320 -0.002 0.000 0.311 20 A C -0.914 176.727 177.584 0.094 0.000 1.068 20 A CA -0.677 51.433 52.037 0.122 0.000 0.743 20 A CB 1.023 20.071 19.000 0.080 0.000 1.258 20 A HN 0.778 nan 8.150 nan 0.000 0.429 21 N N 1.086 119.827 118.700 0.068 0.000 2.697 21 N HA 0.296 5.034 4.740 -0.002 0.000 0.253 21 N C -1.271 174.254 175.510 0.026 0.000 1.604 21 N CA 0.042 53.116 53.050 0.041 0.000 0.772 21 N CB 1.418 39.925 38.487 0.034 0.000 1.267 21 N HN 0.593 nan 8.380 nan 0.000 0.510 22 S N -0.613 115.101 115.700 0.025 0.000 2.547 22 S HA 0.264 4.732 4.470 -0.002 0.000 0.270 22 S C 0.915 175.523 174.600 0.013 0.000 1.150 22 S CA -0.373 57.835 58.200 0.014 0.000 0.850 22 S CB 1.074 64.281 63.200 0.013 0.000 1.118 22 S HN 0.241 nan 8.310 nan 0.000 0.461 23 S N 1.760 117.464 115.700 0.007 0.000 2.481 23 S HA 0.239 4.708 4.470 -0.002 0.000 0.231 23 S C 0.945 175.550 174.600 0.009 0.000 0.996 23 S CA 0.481 58.685 58.200 0.007 0.000 0.942 23 S CB -0.538 62.663 63.200 0.003 0.000 0.768 23 S HN 1.068 nan 8.310 nan 0.000 0.520 24 G N 0.347 109.153 108.800 0.010 0.000 2.441 24 G HA2 0.518 4.477 3.960 -0.002 0.000 0.334 24 G HA3 0.518 4.477 3.960 -0.002 0.000 0.334 24 G C -0.784 174.127 174.900 0.019 0.000 1.161 24 G CA -0.675 44.432 45.100 0.012 0.000 0.935 24 G HN 0.153 nan 8.290 nan 0.000 0.488 25 T N 2.161 116.727 114.554 0.020 0.000 2.888 25 T HA 0.175 4.524 4.350 -0.002 0.000 0.301 25 T C 0.064 174.784 174.700 0.032 0.000 1.001 25 T CA 0.223 62.339 62.100 0.027 0.000 1.147 25 T CB 0.653 69.536 68.868 0.025 0.000 0.931 25 T HN 0.332 nan 8.240 nan 0.000 0.541 26 Q N 2.444 122.270 119.800 0.043 0.000 2.256 26 Q HA 0.395 4.733 4.340 -0.002 0.000 0.257 26 Q C -0.315 175.724 176.000 0.066 0.000 0.936 26 Q CA -0.315 55.520 55.803 0.053 0.000 0.903 26 Q CB 1.729 30.506 28.738 0.065 0.000 1.263 26 Q HN 0.546 nan 8.270 nan 0.000 0.440 27 T N 1.632 116.223 114.554 0.061 0.000 2.786 27 T HA 0.492 4.841 4.350 -0.002 0.000 0.283 27 T C -0.360 174.380 174.700 0.067 0.000 0.992 27 T CA -0.461 61.676 62.100 0.061 0.000 0.954 27 T CB 1.055 69.944 68.868 0.036 0.000 0.934 27 T HN 0.221 nan 8.240 nan 0.000 0.440 28 V N 4.437 124.402 119.914 0.085 0.000 2.444 28 V HA 0.467 4.586 4.120 -0.002 0.000 0.294 28 V C -0.401 175.665 176.094 -0.047 0.000 1.022 28 V CA -0.996 61.348 62.300 0.073 0.000 0.850 28 V CB 1.582 33.522 31.823 0.195 0.000 0.992 28 V HN 0.794 nan 8.190 nan 0.000 0.426 29 N N 2.626 121.299 118.700 -0.044 0.000 2.362 29 N HA 0.691 5.430 4.740 -0.002 0.000 0.298 29 N C -1.058 174.410 175.510 -0.070 0.000 1.048 29 N CA -0.441 52.550 53.050 -0.097 0.000 0.858 29 N CB 2.392 40.845 38.487 -0.057 0.000 1.218 29 N HN 0.436 nan 8.380 nan 0.000 0.488 30 V N 2.982 122.828 119.914 -0.113 0.000 2.378 30 V HA 0.421 4.539 4.120 -0.002 0.000 0.288 30 V C -0.812 175.276 176.094 -0.010 0.000 1.016 30 V CA -0.712 61.573 62.300 -0.026 0.000 0.840 30 V CB 0.798 32.611 31.823 -0.017 0.000 0.994 30 V HN 0.445 nan 8.190 nan 0.000 0.431 31 L N 5.953 127.186 121.223 0.017 0.000 2.282 31 L HA 0.607 4.946 4.340 -0.002 0.000 0.288 31 L C -0.155 176.735 176.870 0.034 0.000 1.033 31 L CA -0.187 54.660 54.840 0.011 0.000 0.807 31 L CB 1.778 43.835 42.059 -0.003 0.000 1.209 31 L HN 0.368 nan 8.230 nan 0.000 0.423 32 V N 3.640 123.578 119.914 0.039 0.000 2.384 32 V HA 0.365 4.484 4.120 -0.002 0.000 0.287 32 V C -0.049 176.055 176.094 0.016 0.000 1.020 32 V CA -0.860 61.470 62.300 0.050 0.000 0.850 32 V CB 1.307 33.195 31.823 0.107 0.000 0.987 32 V HN 0.875 nan 8.190 nan 0.000 0.436 33 N N 5.110 123.809 118.700 -0.002 0.000 2.725 33 N HA -0.206 4.533 4.740 -0.002 0.000 0.251 33 N C 0.487 175.992 175.510 -0.009 0.000 1.031 33 N CA 0.985 54.029 53.050 -0.010 0.000 0.720 33 N CB -0.919 37.563 38.487 -0.008 0.000 0.930 33 N HN 0.925 nan 8.380 nan 0.000 0.543 34 N N -3.703 114.991 118.700 -0.010 0.000 2.741 34 N HA -0.219 4.520 4.740 -0.002 0.000 0.251 34 N C 0.034 175.538 175.510 -0.010 0.000 1.112 34 N CA 1.802 54.846 53.050 -0.012 0.000 0.750 34 N CB -1.395 37.084 38.487 -0.013 0.000 1.119 34 N HN 0.932 nan 8.380 nan 0.000 0.561 35 E N -0.310 119.886 120.200 -0.008 0.000 2.263 35 E HA 0.509 4.858 4.350 -0.002 0.000 0.268 35 E C -0.283 176.309 176.600 -0.013 0.000 0.884 35 E CA -0.503 55.891 56.400 -0.010 0.000 0.766 35 E CB 0.876 30.571 29.700 -0.009 0.000 1.196 35 E HN 0.119 nan 8.360 nan 0.000 0.416 36 T N 1.646 116.187 114.554 -0.022 0.000 2.871 36 T HA 0.390 4.739 4.350 -0.002 0.000 0.296 36 T C 1.152 175.827 174.700 -0.041 0.000 0.998 36 T CA 0.823 62.902 62.100 -0.036 0.000 1.162 36 T CB 0.726 69.567 68.868 -0.044 0.000 0.947 36 T HN 0.942 nan 8.240 nan 0.000 0.536 37 A N 2.553 125.343 122.820 -0.049 0.000 2.287 37 A HA 0.731 5.050 4.320 -0.002 0.000 0.214 37 A C 0.871 178.391 177.584 -0.105 0.000 1.228 37 A CA 0.334 52.338 52.037 -0.055 0.000 0.939 37 A CB 0.553 19.542 19.000 -0.018 0.000 0.992 37 A HN 0.986 nan 8.150 nan 0.000 0.502 38 A N -1.089 121.627 122.820 -0.174 0.000 2.589 38 A HA 0.662 4.981 4.320 -0.002 0.000 0.296 38 A C -0.861 176.446 177.584 -0.462 0.000 1.062 38 A CA -0.241 51.597 52.037 -0.331 0.000 0.686 38 A CB 0.919 19.660 19.000 -0.431 0.000 1.282 38 A HN 0.164 nan 8.150 nan 0.000 0.404 39 T N 1.920 116.169 114.554 -0.507 0.000 3.011 39 T HA 0.636 4.985 4.350 -0.002 0.000 0.303 39 T C -1.375 173.153 174.700 -0.288 0.000 0.997 39 T CA -0.080 61.791 62.100 -0.381 0.000 1.007 39 T CB 0.318 69.097 68.868 -0.148 0.000 1.017 39 T HN 0.385 nan 8.240 nan 0.000 0.443 40 F N 1.307 121.258 119.950 0.002 0.000 2.522 40 F HA 0.815 5.342 4.527 -0.001 0.000 0.324 40 F C 0.635 176.435 175.800 0.001 0.000 1.077 40 F CA -1.308 56.689 58.000 -0.005 0.000 0.944 40 F CB 2.131 41.122 39.000 -0.014 0.000 1.175 40 F HN 0.448 nan 8.300 nan 0.000 0.468 41 S N 0.648 116.470 115.700 0.203 0.000 2.614 41 S HA 0.869 5.337 4.470 -0.002 0.000 0.275 41 S C -0.661 173.987 174.600 0.080 0.000 1.161 41 S CA -0.100 58.167 58.200 0.111 0.000 0.969 41 S CB 1.252 64.496 63.200 0.074 0.000 1.059 41 S HN 1.244 nan 8.310 nan 0.000 0.482 42 G N 2.346 111.183 108.800 0.062 0.000 2.451 42 G HA2 0.508 4.467 3.960 -0.002 0.000 0.292 42 G HA3 0.508 4.467 3.960 -0.002 0.000 0.292 42 G C -2.374 172.548 174.900 0.037 0.000 1.427 42 G CA -0.405 44.719 45.100 0.039 0.000 0.792 42 G HN 0.640 nan 8.290 nan 0.000 0.498 43 Q N -0.174 119.643 119.800 0.029 0.000 2.359 43 Q HA 0.750 5.089 4.340 -0.002 0.000 0.274 43 Q C -1.455 174.562 176.000 0.029 0.000 1.074 43 Q CA -0.696 55.125 55.803 0.029 0.000 0.810 43 Q CB 2.105 30.857 28.738 0.023 0.000 1.342 43 Q HN 1.094 nan 8.270 nan 0.000 0.427 44 S N 1.071 116.791 115.700 0.033 0.000 2.556 44 S HA 0.503 4.972 4.470 -0.002 0.000 0.280 44 S C -0.863 173.756 174.600 0.032 0.000 1.141 44 S CA 0.017 58.238 58.200 0.034 0.000 0.883 44 S CB 1.036 64.264 63.200 0.046 0.000 1.103 44 S HN 0.636 nan 8.310 nan 0.000 0.453 45 T N 1.195 115.763 114.554 0.024 0.000 3.331 45 T HA 0.371 4.719 4.350 -0.002 0.000 0.282 45 T C 0.107 174.815 174.700 0.014 0.000 1.010 45 T CA -0.410 61.700 62.100 0.018 0.000 0.928 45 T CB -0.504 68.371 68.868 0.011 0.000 1.154 45 T HN 0.455 nan 8.240 nan 0.000 0.516 46 N N 1.456 120.167 118.700 0.020 0.000 2.301 46 N HA 0.146 4.885 4.740 -0.002 0.000 0.247 46 N C 0.213 175.732 175.510 0.015 0.000 1.347 46 N CA -0.110 52.947 53.050 0.012 0.000 0.844 46 N CB -0.024 38.470 38.487 0.012 0.000 1.332 46 N HN 0.191 nan 8.380 nan 0.000 0.494 47 N N -0.510 118.208 118.700 0.030 0.000 2.741 47 N HA -0.206 4.533 4.740 -0.002 0.000 0.251 47 N C -0.617 174.974 175.510 0.135 0.000 1.112 47 N CA 0.840 53.916 53.050 0.043 0.000 0.750 47 N CB -1.234 37.211 38.487 -0.070 0.000 1.119 47 N HN 0.485 nan 8.380 nan 0.000 0.561 48 A N -0.610 122.284 122.820 0.123 0.000 2.425 48 A HA 0.458 4.777 4.320 -0.002 0.000 0.242 48 A C 0.599 178.290 177.584 0.179 0.000 1.077 48 A CA -0.097 52.021 52.037 0.135 0.000 0.781 48 A CB 0.648 19.687 19.000 0.065 0.000 1.020 48 A HN 0.249 nan 8.150 nan 0.000 0.494 49 V N 3.036 123.028 119.914 0.129 0.000 2.521 49 V HA 0.049 4.168 4.120 -0.002 0.000 0.286 49 V C 1.277 177.302 176.094 -0.116 0.000 1.034 49 V CA 0.954 63.215 62.300 -0.066 0.000 1.045 49 V CB 0.434 32.182 31.823 -0.125 0.000 0.974 49 V HN 0.770 nan 8.190 nan 0.000 0.480 50 I N 1.809 122.271 120.570 -0.181 0.000 3.956 50 I HA 0.677 4.846 4.170 -0.002 0.000 0.333 50 I C 0.718 176.670 176.117 -0.275 0.000 1.302 50 I CA 0.186 61.404 61.300 -0.137 0.000 1.122 50 I CB 0.448 38.425 38.000 -0.038 0.000 1.013 50 I HN 0.634 nan 8.210 nan 0.000 0.405 51 G N 0.226 108.673 108.800 -0.588 0.000 2.473 51 G HA2 0.439 4.398 3.960 -0.002 0.000 0.298 51 G HA3 0.439 4.398 3.960 -0.002 0.000 0.298 51 G C -1.407 172.682 174.900 -1.351 0.000 1.575 51 G CA -0.225 44.171 45.100 -1.172 0.000 0.846 51 G HN 0.020 nan 8.290 nan 0.000 0.585 52 T N -0.240 113.763 114.554 -0.918 0.000 3.193 52 T HA 0.697 5.045 4.350 -0.002 0.000 0.332 52 T C -1.281 173.353 174.700 -0.110 0.000 1.208 52 T CA -0.369 61.461 62.100 -0.451 0.000 1.080 52 T CB 1.770 70.468 68.868 -0.282 0.000 1.180 52 T HN 0.905 nan 8.240 nan 0.000 0.469 53 Q N 2.929 122.771 119.800 0.069 0.000 2.426 53 Q HA 0.630 4.969 4.340 -0.002 0.000 0.278 53 Q C -1.903 174.085 176.000 -0.020 0.000 1.007 53 Q CA -0.776 55.078 55.803 0.084 0.000 0.850 53 Q CB 2.293 31.165 28.738 0.223 0.000 1.427 53 Q HN 0.556 nan 8.270 nan 0.000 0.391 54 V N 4.565 124.430 119.914 -0.082 0.000 2.407 54 V HA 0.479 4.597 4.120 -0.002 0.000 0.278 54 V C -0.129 175.797 176.094 -0.282 0.000 1.037 54 V CA -0.280 61.915 62.300 -0.175 0.000 0.900 54 V CB 1.019 32.781 31.823 -0.102 0.000 0.983 54 V HN 0.652 nan 8.190 nan 0.000 0.459 55 L N 3.700 124.565 121.223 -0.598 0.000 2.271 55 L HA 0.656 4.995 4.340 -0.002 0.000 0.265 55 L C -0.128 176.418 176.870 -0.540 0.000 1.013 55 L CA -0.798 53.661 54.840 -0.636 0.000 0.820 55 L CB 1.909 43.438 42.059 -0.882 0.000 1.352 55 L HN 0.519 nan 8.230 nan 0.000 0.443 56 N N -0.465 118.116 118.700 -0.198 0.000 2.372 56 N HA 0.129 4.868 4.740 -0.002 0.000 0.291 56 N C 0.482 176.119 175.510 0.212 0.000 1.024 56 N CA -0.145 52.916 53.050 0.018 0.000 0.873 56 N CB 2.057 40.543 38.487 -0.002 0.000 1.206 56 N HN 0.664 nan 8.380 nan 0.000 0.486 57 S N 1.771 117.633 115.700 0.270 0.000 2.507 57 S HA 0.119 4.588 4.470 -0.002 0.000 0.235 57 S C 1.216 175.840 174.600 0.040 0.000 0.988 57 S CA 0.602 58.887 58.200 0.142 0.000 0.944 57 S CB -0.637 62.504 63.200 -0.099 0.000 0.762 57 S HN 1.021 nan 8.310 nan 0.000 0.526 58 G N 1.463 110.285 108.800 0.037 0.000 2.598 58 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.244 58 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.244 58 G C 0.798 175.693 174.900 -0.009 0.000 1.302 58 G CA 0.712 45.819 45.100 0.011 0.000 0.903 58 G HN 1.234 nan 8.290 nan 0.000 0.575 59 S N -1.377 114.316 115.700 -0.011 0.000 2.446 59 S HA 0.185 4.653 4.470 -0.002 0.000 0.225 59 S C 2.292 176.877 174.600 -0.025 0.000 1.016 59 S CA 1.961 60.151 58.200 -0.016 0.000 0.943 59 S CB 0.178 63.371 63.200 -0.011 0.000 0.786 59 S HN 1.702 nan 8.310 nan 0.000 0.508 60 S N 0.368 116.050 115.700 -0.029 0.000 2.502 60 S HA 0.412 4.880 4.470 -0.002 0.000 0.228 60 S C 1.574 176.138 174.600 -0.061 0.000 1.061 60 S CA 0.944 59.121 58.200 -0.037 0.000 0.935 60 S CB -0.501 62.681 63.200 -0.030 0.000 0.809 60 S HN 1.349 nan 8.310 nan 0.000 0.510 61 G N 1.515 110.267 108.800 -0.080 0.000 2.159 61 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.256 61 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.256 61 G C 0.032 174.842 174.900 -0.152 0.000 0.977 61 G CA 0.498 45.511 45.100 -0.146 0.000 0.652 61 G HN 0.691 nan 8.290 nan 0.000 0.531 62 K N 0.619 120.965 120.400 -0.090 0.000 2.349 62 K HA 0.504 4.823 4.320 -0.002 0.000 0.288 62 K C -0.310 176.249 176.600 -0.069 0.000 1.058 62 K CA -0.302 55.941 56.287 -0.073 0.000 0.953 62 K CB 0.666 33.138 32.500 -0.047 0.000 0.997 62 K HN 0.069 nan 8.250 nan 0.000 0.477 63 V N 4.966 124.841 119.914 -0.066 0.000 2.531 63 V HA 0.264 4.383 4.120 -0.002 0.000 0.301 63 V C -0.779 175.333 176.094 0.030 0.000 1.034 63 V CA -0.782 61.506 62.300 -0.020 0.000 0.865 63 V CB 1.517 33.274 31.823 -0.110 0.000 0.995 63 V HN 0.840 nan 8.190 nan 0.000 0.424 64 Q N 3.229 123.047 119.800 0.030 0.000 2.323 64 Q HA 0.721 5.060 4.340 -0.002 0.000 0.271 64 Q C -1.870 174.158 176.000 0.046 0.000 1.048 64 Q CA -0.482 55.319 55.803 -0.003 0.000 0.792 64 Q CB 2.491 31.206 28.738 -0.038 0.000 1.280 64 Q HN 0.574 nan 8.270 nan 0.000 0.441 65 V N 4.026 123.977 119.914 0.062 0.000 2.427 65 V HA 0.422 4.541 4.120 -0.002 0.000 0.286 65 V C -0.497 175.629 176.094 0.054 0.000 1.034 65 V CA -0.623 61.735 62.300 0.097 0.000 0.893 65 V CB 1.610 33.549 31.823 0.193 0.000 0.982 65 V HN 0.747 nan 8.190 nan 0.000 0.452 66 Q N 3.362 123.188 119.800 0.044 0.000 2.340 66 Q HA 0.644 4.983 4.340 -0.002 0.000 0.268 66 Q C -1.259 174.767 176.000 0.044 0.000 1.031 66 Q CA -0.506 55.316 55.803 0.032 0.000 0.804 66 Q CB 2.764 31.509 28.738 0.012 0.000 1.286 66 Q HN 0.531 nan 8.270 nan 0.000 0.448 67 V N 1.676 121.621 119.914 0.052 0.000 2.540 67 V HA 0.702 4.821 4.120 -0.002 0.000 0.302 67 V C -0.339 175.779 176.094 0.040 0.000 1.035 67 V CA -0.566 61.769 62.300 0.057 0.000 0.873 67 V CB 1.916 33.785 31.823 0.077 0.000 0.992 67 V HN 0.904 nan 8.190 nan 0.000 0.428 68 S N 3.110 118.831 115.700 0.035 0.000 2.564 68 S HA 0.880 5.349 4.470 -0.002 0.000 0.274 68 S C -1.287 173.327 174.600 0.024 0.000 1.124 68 S CA -0.788 57.427 58.200 0.024 0.000 0.869 68 S CB 2.160 65.370 63.200 0.018 0.000 1.105 68 S HN 0.464 nan 8.310 nan 0.000 0.472 69 V N 2.216 122.139 119.914 0.016 0.000 2.482 69 V HA 0.489 4.608 4.120 -0.002 0.000 0.295 69 V C -0.394 175.706 176.094 0.010 0.000 1.026 69 V CA -0.800 61.509 62.300 0.014 0.000 0.856 69 V CB 0.694 32.522 31.823 0.009 0.000 1.001 69 V HN 1.084 nan 8.190 nan 0.000 0.424 70 N N 3.900 122.606 118.700 0.011 0.000 2.727 70 N HA -0.204 4.535 4.740 -0.002 0.000 0.249 70 N C 1.160 176.674 175.510 0.007 0.000 1.048 70 N CA 1.713 54.768 53.050 0.009 0.000 0.714 70 N CB -0.901 37.590 38.487 0.006 0.000 0.959 70 N HN 1.504 nan 8.380 nan 0.000 0.544 71 G N -2.275 106.530 108.800 0.008 0.000 2.234 71 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 71 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 71 G C 0.085 174.989 174.900 0.006 0.000 0.987 71 G CA 0.484 45.587 45.100 0.007 0.000 0.625 71 G HN 0.649 nan 8.290 nan 0.000 0.532 72 R N 0.905 121.409 120.500 0.006 0.000 2.255 72 R HA 0.638 4.977 4.340 -0.002 0.000 0.326 72 R C -2.617 173.687 176.300 0.008 0.000 0.986 72 R CA -1.247 54.856 56.100 0.005 0.000 0.847 72 R CB 0.664 30.966 30.300 0.002 0.000 1.111 72 R HN 0.217 nan 8.270 nan 0.000 0.452 73 P HA 0.160 nan 4.420 nan 0.000 0.268 73 P C -0.823 176.486 177.300 0.015 0.000 1.204 73 P CA 0.260 63.368 63.100 0.015 0.000 0.768 73 P CB 0.763 32.472 31.700 0.015 0.000 0.842 74 S N 1.418 117.131 115.700 0.021 0.000 2.585 74 S HA 0.202 4.671 4.470 -0.002 0.000 0.277 74 S C -0.156 174.472 174.600 0.045 0.000 1.241 74 S CA -0.416 57.793 58.200 0.015 0.000 1.041 74 S CB 0.444 63.652 63.200 0.013 0.000 0.987 74 S HN 0.459 nan 8.310 nan 0.000 0.512 75 D N 1.491 121.921 120.400 0.050 0.000 2.382 75 D HA 0.299 4.938 4.640 -0.002 0.000 0.245 75 D C -0.708 175.754 176.300 0.269 0.000 1.120 75 D CA 0.141 54.230 54.000 0.148 0.000 0.890 75 D CB 0.376 41.292 40.800 0.195 0.000 1.201 75 D HN 0.290 nan 8.370 nan 0.000 0.433 76 L N 2.710 124.075 121.223 0.237 0.000 2.333 76 L HA 0.650 4.989 4.340 -0.002 0.000 0.269 76 L C -0.492 176.452 176.870 0.122 0.000 1.010 76 L CA -1.346 53.627 54.840 0.222 0.000 0.818 76 L CB 1.810 43.941 42.059 0.120 0.000 1.306 76 L HN 0.276 nan 8.230 nan 0.000 0.430 77 V N -0.947 119.015 119.914 0.080 0.000 2.789 77 V HA 0.953 5.072 4.120 -0.002 0.000 0.311 77 V C -0.424 175.705 176.094 0.058 0.000 1.073 77 V CA -0.397 61.870 62.300 -0.054 0.000 0.921 77 V CB 1.603 33.261 31.823 -0.276 0.000 1.009 77 V HN 0.922 nan 8.190 nan 0.000 0.426 78 S N 1.801 117.542 115.700 0.067 0.000 2.615 78 S HA 1.038 5.507 4.470 -0.002 0.000 0.269 78 S C -0.568 174.147 174.600 0.192 0.000 1.161 78 S CA -0.281 58.032 58.200 0.189 0.000 0.817 78 S CB 1.588 64.936 63.200 0.246 0.000 1.131 78 S HN 2.712 nan 8.310 nan 0.000 0.467 79 A N 0.366 123.367 122.820 0.302 0.000 2.567 79 A HA 0.754 5.073 4.320 -0.002 0.000 0.291 79 A C -1.785 175.938 177.584 0.232 0.000 1.048 79 A CA -0.645 51.534 52.037 0.236 0.000 0.661 79 A CB 1.354 20.421 19.000 0.110 0.000 1.288 79 A HN 0.973 nan 8.150 nan 0.000 0.424 80 Q N 0.587 120.493 119.800 0.178 0.000 2.353 80 Q HA 0.724 5.063 4.340 -0.002 0.000 0.268 80 Q C -1.832 174.195 176.000 0.045 0.000 1.045 80 Q CA -0.646 55.206 55.803 0.083 0.000 0.811 80 Q CB 2.147 30.977 28.738 0.152 0.000 1.305 80 Q HN 0.770 nan 8.270 nan 0.000 0.447 81 V N 4.751 124.672 119.914 0.012 0.000 2.709 81 V HA 0.555 4.674 4.120 -0.002 0.000 0.308 81 V C -0.615 175.472 176.094 -0.011 0.000 1.062 81 V CA -0.678 61.636 62.300 0.023 0.000 0.901 81 V CB 2.045 33.894 31.823 0.043 0.000 1.003 81 V HN 0.731 nan 8.190 nan 0.000 0.425 82 I N 4.954 125.508 120.570 -0.026 0.000 2.436 82 I HA 0.495 4.664 4.170 -0.002 0.000 0.289 82 I C -0.833 175.268 176.117 -0.028 0.000 1.010 82 I CA -0.445 60.809 61.300 -0.077 0.000 1.098 82 I CB 1.812 39.762 38.000 -0.083 0.000 1.266 82 I HN 0.312 nan 8.210 nan 0.000 0.434 83 L N 4.730 125.936 121.223 -0.028 0.000 2.325 83 L HA 0.359 4.698 4.340 -0.002 0.000 0.278 83 L C 1.085 177.938 176.870 -0.027 0.000 1.023 83 L CA -0.541 54.298 54.840 -0.001 0.000 0.811 83 L CB 1.659 43.750 42.059 0.053 0.000 1.249 83 L HN 0.724 nan 8.230 nan 0.000 0.431 84 T N 2.085 116.630 114.554 -0.014 0.000 3.799 84 T HA -0.269 4.079 4.350 -0.002 0.000 0.358 84 T C 0.945 175.631 174.700 -0.024 0.000 0.759 84 T CA 1.237 63.327 62.100 -0.016 0.000 1.869 84 T CB -1.248 67.612 68.868 -0.013 0.000 1.837 84 T HN 0.894 nan 8.240 nan 0.000 0.762 85 N N -0.340 118.344 118.700 -0.026 0.000 2.693 85 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 85 N C 0.404 175.892 175.510 -0.036 0.000 1.119 85 N CA 2.033 55.068 53.050 -0.025 0.000 0.717 85 N CB -0.510 37.971 38.487 -0.010 0.000 1.071 85 N HN 0.829 nan 8.380 nan 0.000 0.555 86 E N -1.251 118.909 120.200 -0.067 0.000 2.820 86 E HA 0.081 4.430 4.350 -0.002 0.000 0.210 86 E C -0.483 176.016 176.600 -0.169 0.000 1.005 86 E CA -0.218 56.133 56.400 -0.082 0.000 1.678 86 E CB -0.224 29.444 29.700 -0.053 0.000 2.013 86 E HN 0.219 nan 8.360 nan 0.000 1.011 87 L N 3.455 124.556 121.223 -0.204 0.000 2.315 87 L HA 0.393 4.731 4.340 -0.002 0.000 0.283 87 L C -1.171 175.378 176.870 -0.536 0.000 1.089 87 L CA -0.055 54.571 54.840 -0.358 0.000 0.833 87 L CB 0.397 42.293 42.059 -0.272 0.000 1.170 87 L HN -0.072 nan 8.230 nan 0.000 0.442 88 N N 4.908 123.074 118.700 -0.889 0.000 2.399 88 N HA 0.613 5.352 4.740 -0.002 0.000 0.295 88 N C -1.520 173.230 175.510 -1.267 0.000 1.048 88 N CA -0.029 52.306 53.050 -1.191 0.000 0.886 88 N CB 1.141 38.293 38.487 -2.225 0.000 1.185 88 N HN 0.363 nan 8.380 nan 0.000 0.487 89 F N 0.704 120.272 119.950 -0.637 0.000 2.529 89 F HA 0.693 5.218 4.527 -0.002 0.000 0.320 89 F C -0.089 175.492 175.800 -0.365 0.000 1.118 89 F CA -1.028 56.740 58.000 -0.386 0.000 0.915 89 F CB 1.750 40.626 39.000 -0.207 0.000 1.161 89 F HN 0.393 nan 8.300 nan 0.000 0.445 90 A N 4.968 127.715 122.820 -0.121 0.000 2.318 90 A HA 0.884 5.203 4.320 -0.002 0.000 0.317 90 A C -1.298 176.144 177.584 -0.236 0.000 1.159 90 A CA -0.561 51.188 52.037 -0.480 0.000 0.799 90 A CB 0.683 19.059 19.000 -1.039 0.000 1.194 90 A HN 0.769 nan 8.150 nan 0.000 0.479 91 L N 2.586 123.759 121.223 -0.083 0.000 2.346 91 L HA 0.763 5.102 4.340 -0.002 0.000 0.276 91 L C -0.877 176.138 176.870 0.243 0.000 1.006 91 L CA -1.003 53.895 54.840 0.096 0.000 0.817 91 L CB 2.058 44.159 42.059 0.070 0.000 1.272 91 L HN 0.399 nan 8.230 nan 0.000 0.421 92 V N 1.015 121.075 119.914 0.242 0.000 2.686 92 V HA 0.775 4.893 4.120 -0.002 0.000 0.306 92 V C 0.116 176.338 176.094 0.213 0.000 1.065 92 V CA -0.488 61.970 62.300 0.263 0.000 0.894 92 V CB 1.981 33.984 31.823 0.300 0.000 1.004 92 V HN 0.885 nan 8.190 nan 0.000 0.424 93 G N 2.051 110.976 108.800 0.208 0.000 2.481 93 G HA2 0.788 4.746 3.960 -0.002 0.000 0.315 93 G HA3 0.788 4.746 3.960 -0.002 0.000 0.315 93 G C -0.666 174.418 174.900 0.306 0.000 1.231 93 G CA -0.383 44.860 45.100 0.238 0.000 0.968 93 G HN 0.998 nan 8.290 nan 0.000 0.482 94 S N -0.363 115.492 115.700 0.259 0.000 2.546 94 S HA 0.694 5.163 4.470 -0.002 0.000 0.274 94 S C -1.333 173.230 174.600 -0.062 0.000 1.121 94 S CA -0.891 57.416 58.200 0.179 0.000 0.887 94 S CB 2.606 65.876 63.200 0.117 0.000 1.094 94 S HN 0.608 nan 8.310 nan 0.000 0.474 95 E N 0.861 120.879 120.200 -0.303 0.000 2.185 95 E HA 0.427 4.776 4.350 -0.002 0.000 0.261 95 E C -0.639 175.819 176.600 -0.237 0.000 0.879 95 E CA -0.563 55.531 56.400 -0.509 0.000 0.756 95 E CB 1.347 30.303 29.700 -1.241 0.000 1.152 95 E HN 0.730 nan 8.360 nan 0.000 0.416 96 D N 2.294 122.606 120.400 -0.147 0.000 2.369 96 D HA 0.228 4.867 4.640 -0.002 0.000 0.211 96 D C 0.734 176.990 176.300 -0.073 0.000 1.077 96 D CA 0.074 54.027 54.000 -0.079 0.000 0.842 96 D CB 0.601 41.377 40.800 -0.040 0.000 0.947 96 D HN 0.380 nan 8.370 nan 0.000 0.509 97 G N -0.430 108.309 108.800 -0.101 0.000 3.214 97 G HA2 0.372 4.331 3.960 -0.002 0.000 0.188 97 G HA3 0.372 4.331 3.960 -0.002 0.000 0.188 97 G C 0.470 175.323 174.900 -0.078 0.000 1.126 97 G CA -0.016 45.041 45.100 -0.071 0.000 0.796 97 G HN 0.102 nan 8.290 nan 0.000 0.631 98 T N -1.105 113.418 114.554 -0.052 0.000 3.069 98 T HA 0.238 4.587 4.350 -0.002 0.000 0.252 98 T C 0.028 174.708 174.700 -0.032 0.000 1.053 98 T CA 0.011 62.090 62.100 -0.035 0.000 0.964 98 T CB 0.126 68.985 68.868 -0.014 0.000 1.005 98 T HN 0.170 nan 8.240 nan 0.000 0.532 99 D N 2.321 122.690 120.400 -0.052 0.000 2.362 99 D HA 0.334 4.972 4.640 -0.002 0.000 0.238 99 D C 1.097 177.383 176.300 -0.023 0.000 1.212 99 D CA 0.420 54.401 54.000 -0.033 0.000 0.902 99 D CB 0.307 41.082 40.800 -0.042 0.000 1.180 99 D HN 0.475 nan 8.370 nan 0.000 0.445 100 N N -0.110 118.619 118.700 0.048 0.000 2.200 100 N HA 0.025 4.764 4.740 -0.002 0.000 0.224 100 N C 0.506 176.175 175.510 0.265 0.000 1.179 100 N CA -0.002 53.148 53.050 0.166 0.000 0.877 100 N CB -0.115 38.452 38.487 0.134 0.000 1.072 100 N HN 0.398 nan 8.380 nan 0.000 0.519 101 D N -2.360 118.142 120.400 0.168 0.000 2.360 101 D HA 0.015 4.654 4.640 -0.002 0.000 0.210 101 D C -0.263 176.205 176.300 0.279 0.000 1.047 101 D CA -0.491 53.623 54.000 0.189 0.000 0.854 101 D CB -0.820 40.032 40.800 0.087 0.000 0.936 101 D HN 0.438 nan 8.370 nan 0.000 0.514 102 Y N 0.918 121.233 120.300 0.025 0.000 3.225 102 Y HA -0.281 4.267 4.550 -0.003 0.000 0.211 102 Y C 0.699 176.625 175.900 0.044 0.000 1.223 102 Y CA 0.601 58.722 58.100 0.036 0.000 1.284 102 Y CB -2.119 36.364 38.460 0.039 0.000 1.367 102 Y HN 0.329 nan 8.280 nan 0.000 0.566 103 N N -1.882 116.869 118.700 0.085 0.000 2.187 103 N HA 0.014 4.753 4.740 -0.002 0.000 0.212 103 N C 0.704 176.251 175.510 0.062 0.000 1.152 103 N CA 0.517 53.616 53.050 0.081 0.000 0.872 103 N CB 0.188 38.708 38.487 0.055 0.000 1.025 103 N HN 0.307 nan 8.380 nan 0.000 0.514 104 D N 1.202 121.620 120.400 0.029 0.000 2.123 104 D HA -0.044 4.595 4.640 -0.002 0.000 0.196 104 D C 0.148 176.486 176.300 0.063 0.000 0.992 104 D CA 1.352 55.367 54.000 0.026 0.000 0.833 104 D CB 0.149 40.942 40.800 -0.012 0.000 0.954 104 D HN 0.497 nan 8.370 nan 0.000 0.455 105 A N 0.413 123.286 122.820 0.087 0.000 2.375 105 A HA 0.523 4.841 4.320 -0.002 0.000 0.295 105 A C -0.912 176.767 177.584 0.159 0.000 1.066 105 A CA -0.559 51.550 52.037 0.120 0.000 0.722 105 A CB 1.856 20.920 19.000 0.107 0.000 1.206 105 A HN -0.083 nan 8.150 nan 0.000 0.435 106 V N 2.845 122.884 119.914 0.208 0.000 2.495 106 V HA 0.580 4.699 4.120 -0.002 0.000 0.298 106 V C -0.392 175.859 176.094 0.262 0.000 1.031 106 V CA -0.530 61.922 62.300 0.253 0.000 0.871 106 V CB 1.684 33.684 31.823 0.295 0.000 0.988 106 V HN 0.680 nan 8.190 nan 0.000 0.432 107 V N 5.273 125.324 119.914 0.229 0.000 2.540 107 V HA 0.575 4.694 4.120 -0.002 0.000 0.302 107 V C -0.419 175.798 176.094 0.206 0.000 1.035 107 V CA -0.617 61.800 62.300 0.194 0.000 0.873 107 V CB 2.068 34.022 31.823 0.217 0.000 0.992 107 V HN 0.590 nan 8.190 nan 0.000 0.428 108 V N 6.124 126.148 119.914 0.184 0.000 2.487 108 V HA 0.559 4.677 4.120 -0.002 0.000 0.298 108 V C -0.381 175.840 176.094 0.211 0.000 1.028 108 V CA -0.391 62.036 62.300 0.213 0.000 0.860 108 V CB 1.887 33.881 31.823 0.284 0.000 0.991 108 V HN 0.697 nan 8.190 nan 0.000 0.427 109 I N 6.016 126.715 120.570 0.215 0.000 2.433 109 I HA 0.533 4.702 4.170 -0.002 0.000 0.292 109 I C -0.706 175.563 176.117 0.253 0.000 1.001 109 I CA -0.477 60.988 61.300 0.274 0.000 1.119 109 I CB 2.021 40.164 38.000 0.239 0.000 1.289 109 I HN 0.756 nan 8.210 nan 0.000 0.438 110 N N 6.292 125.147 118.700 0.258 0.000 2.225 110 N HA 0.577 5.316 4.740 -0.002 0.000 0.298 110 N C -1.604 174.034 175.510 0.213 0.000 1.076 110 N CA -0.663 52.387 53.050 -0.000 0.000 0.792 110 N CB 2.433 40.843 38.487 -0.130 0.000 1.498 110 N HN 0.753 nan 8.380 nan 0.000 0.474 111 W N -0.319 120.892 121.300 -0.148 0.000 2.989 111 W HA 0.650 5.309 4.660 -0.001 0.000 0.344 111 W C -3.253 173.195 176.519 -0.117 0.000 1.233 111 W CA -1.468 55.839 57.345 -0.063 0.000 1.187 111 W CB 0.417 29.883 29.460 0.011 0.000 1.443 111 W HN 0.301 nan 8.180 nan 0.000 0.573 112 P HA 0.349 nan 4.420 nan 0.000 0.292 112 P C -0.844 176.545 177.300 0.149 0.000 1.287 112 P CA -0.006 63.278 63.100 0.307 0.000 0.800 112 P CB 1.889 33.739 31.700 0.250 0.000 0.945 113 L N 2.696 124.010 121.223 0.152 0.000 2.334 113 L HA 0.819 5.157 4.340 -0.002 0.000 0.277 113 L C 1.096 178.001 176.870 0.059 0.000 1.075 113 L CA -0.021 54.868 54.840 0.083 0.000 0.804 113 L CB 1.333 43.438 42.059 0.077 0.000 1.174 113 L HN 0.640 nan 8.230 nan 0.000 0.438 114 G N 0.000 108.822 108.800 0.036 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 114 G CA 0.000 nan 45.100 nan 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925