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 2i2u_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 R N -0.035 120.468 120.500 0.004 0.000 2.119 2 R HA 0.371 4.711 4.340 -0.000 0.000 0.222 2 R C 0.247 176.547 176.300 0.000 0.000 1.088 2 R CA 0.948 57.048 56.100 0.001 0.000 0.984 2 R CB -0.432 29.868 30.300 0.000 0.000 0.884 2 R HN 0.666 nan 8.270 nan 0.000 0.447 3 I N -0.945 119.627 120.570 0.003 0.000 8.594 3 I HA -0.359 3.811 4.170 -0.000 0.000 0.126 3 I C 0.246 176.366 176.117 0.005 0.000 1.734 3 I CA 0.673 61.975 61.300 0.004 0.000 2.198 3 I CB -0.416 37.586 38.000 0.003 0.000 3.637 3 I HN 0.219 nan 8.210 nan 0.000 0.216 4 A N 2.984 125.809 122.820 0.009 0.000 2.863 4 A HA 0.471 4.791 4.320 -0.000 0.000 0.246 4 A C 1.013 178.602 177.584 0.008 0.000 1.772 4 A CA 1.207 53.252 52.037 0.013 0.000 1.456 4 A CB -1.651 17.363 19.000 0.024 0.000 0.930 4 A HN 2.296 nan 8.150 nan 0.000 0.630 5 G N -0.541 108.259 108.800 -0.000 0.000 2.796 5 G HA2 0.044 4.004 3.960 -0.000 0.000 0.226 5 G HA3 0.044 4.004 3.960 -0.000 0.000 0.226 5 G C 0.312 175.197 174.900 -0.024 0.000 1.381 5 G CA -0.239 44.855 45.100 -0.010 0.000 0.867 5 G HN 1.292 nan 8.290 nan 0.000 0.552 6 I N -0.979 119.566 120.570 -0.042 0.000 4.900 6 I HA -0.386 3.784 4.170 -0.000 0.000 0.038 6 I C 1.264 177.342 176.117 -0.066 0.000 0.635 6 I CA 2.652 63.906 61.300 -0.077 0.000 0.246 6 I CB -1.649 36.276 38.000 -0.125 0.000 0.340 6 I HN 1.122 nan 8.210 nan 0.000 0.150 7 N N 3.249 121.910 118.700 -0.065 0.000 2.411 7 N HA 0.382 5.122 4.740 -0.000 0.000 0.261 7 N C 0.122 175.620 175.510 -0.020 0.000 1.248 7 N CA 0.809 53.835 53.050 -0.040 0.000 0.885 7 N CB -0.044 38.431 38.487 -0.020 0.000 1.062 7 N HN 0.644 nan 8.380 nan 0.000 0.471 8 I N -1.945 118.616 120.570 -0.015 0.000 3.007 8 I HA 0.361 4.531 4.170 -0.000 0.000 0.333 8 I C -2.558 173.561 176.117 0.004 0.000 1.489 8 I CA -1.734 59.563 61.300 -0.005 0.000 0.906 8 I CB 0.767 38.762 38.000 -0.007 0.000 1.702 8 I HN 0.214 nan 8.210 nan 0.000 0.548 9 P HA 0.386 nan 4.420 nan 0.000 0.276 9 P C -1.015 176.301 177.300 0.026 0.000 1.235 9 P CA 0.509 63.618 63.100 0.015 0.000 0.772 9 P CB 1.885 33.591 31.700 0.010 0.000 0.871 10 D N -0.173 120.254 120.400 0.044 0.000 2.784 10 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 10 D C 0.282 176.654 176.300 0.120 0.000 1.129 10 D CA -0.246 53.795 54.000 0.068 0.000 1.102 10 D CB -0.305 40.534 40.800 0.065 0.000 1.330 10 D HN 0.522 nan 8.370 nan 0.000 0.626 11 H N -0.501 118.574 119.070 0.009 0.000 2.781 11 H HA -0.211 4.345 4.556 -0.000 0.000 0.301 11 H C -0.969 174.362 175.328 0.004 0.000 1.124 11 H CA 1.144 57.197 56.048 0.009 0.000 1.154 11 H CB -0.906 28.856 29.762 -0.000 0.000 1.355 11 H HN 0.092 nan 8.280 nan 0.000 0.385 12 K N -0.296 120.081 120.400 -0.039 0.000 2.477 12 K HA 0.289 4.609 4.320 -0.000 0.000 0.255 12 K C -0.422 176.199 176.600 0.035 0.000 0.952 12 K CA -0.964 55.265 56.287 -0.096 0.000 0.826 12 K CB 1.574 34.027 32.500 -0.077 0.000 1.331 12 K HN 0.336 nan 8.250 nan 0.000 0.437 13 H N 0.150 119.183 119.070 -0.063 0.000 3.134 13 H HA -0.113 4.443 4.556 -0.000 0.000 0.326 13 H C 0.959 176.271 175.328 -0.027 0.000 1.017 13 H CA 0.025 56.048 56.048 -0.040 0.000 1.359 13 H CB 0.648 30.387 29.762 -0.038 0.000 1.300 13 H HN 0.765 nan 8.280 nan 0.000 0.596 14 A N 3.847 126.719 122.820 0.087 0.000 2.276 14 A HA -0.027 4.293 4.320 -0.000 0.000 0.205 14 A C 1.409 179.009 177.584 0.028 0.000 1.234 14 A CA 1.000 53.058 52.037 0.036 0.000 0.797 14 A CB -0.435 18.568 19.000 0.005 0.000 0.769 14 A HN 0.477 nan 8.150 nan 0.000 0.491 15 V N -1.757 118.190 119.914 0.056 0.000 3.134 15 V HA 0.088 4.208 4.120 -0.000 0.000 0.222 15 V C 1.980 178.093 176.094 0.032 0.000 1.247 15 V CA 0.318 62.638 62.300 0.034 0.000 1.281 15 V CB -1.293 30.553 31.823 0.038 0.000 1.169 15 V HN 0.425 nan 8.190 nan 0.000 0.512 16 I N 1.713 122.314 120.570 0.052 0.000 2.064 16 I HA -0.381 3.789 4.170 -0.000 0.000 0.234 16 I C 2.586 178.705 176.117 0.003 0.000 1.019 16 I CA 2.791 64.100 61.300 0.015 0.000 1.301 16 I CB -0.427 37.560 38.000 -0.023 0.000 1.017 16 I HN 0.339 nan 8.210 nan 0.000 0.392 17 A N 0.309 123.131 122.820 0.003 0.000 1.986 17 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 17 A C 2.035 179.623 177.584 0.007 0.000 1.171 17 A CA 2.075 54.113 52.037 0.003 0.000 0.640 17 A CB -0.976 18.029 19.000 0.007 0.000 0.811 17 A HN 0.580 nan 8.150 nan 0.000 0.451 18 L N 0.113 121.340 121.223 0.007 0.000 2.141 18 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 18 L C 2.818 179.683 176.870 -0.008 0.000 1.094 18 L CA 2.108 56.947 54.840 -0.002 0.000 0.763 18 L CB -1.046 41.008 42.059 -0.008 0.000 0.908 18 L HN 0.629 nan 8.230 nan 0.000 0.437 19 T N -3.568 110.983 114.554 -0.006 0.000 3.077 19 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 19 T C 0.890 175.594 174.700 0.007 0.000 1.146 19 T CA 0.781 62.876 62.100 -0.008 0.000 1.091 19 T CB -0.636 68.229 68.868 -0.004 0.000 0.892 19 T HN 0.340 nan 8.240 nan 0.000 0.533 20 S N 0.814 116.524 115.700 0.017 0.000 2.328 20 S HA 0.643 5.113 4.470 -0.000 0.000 0.204 20 S C -0.283 174.347 174.600 0.050 0.000 1.475 20 S CA -1.000 57.222 58.200 0.038 0.000 1.148 20 S CB -0.231 62.987 63.200 0.031 0.000 1.077 20 S HN 0.476 nan 8.310 nan 0.000 0.479 21 I N 2.636 123.251 120.570 0.075 0.000 2.831 21 I HA 0.254 4.424 4.170 -0.000 0.000 0.326 21 I C -0.001 176.237 176.117 0.201 0.000 1.449 21 I CA -0.675 60.681 61.300 0.092 0.000 0.809 21 I CB -0.110 37.919 38.000 0.049 0.000 2.112 21 I HN 0.468 nan 8.210 nan 0.000 0.584 22 Y N 2.144 122.459 120.300 0.024 0.000 2.760 22 Y HA -0.450 4.100 4.550 -0.000 0.000 0.475 22 Y C 2.220 178.155 175.900 0.059 0.000 1.103 22 Y CA 1.992 60.114 58.100 0.037 0.000 2.871 22 Y CB -1.746 36.736 38.460 0.036 0.000 1.108 22 Y HN 0.375 nan 8.280 nan 0.000 0.606 23 G N -0.229 108.707 108.800 0.228 0.000 2.471 23 G HA2 0.161 4.121 3.960 -0.000 0.000 0.219 23 G HA3 0.161 4.121 3.960 -0.000 0.000 0.219 23 G C 0.413 175.449 174.900 0.226 0.000 1.125 23 G CA 1.014 46.226 45.100 0.186 0.000 0.775 23 G HN 0.691 nan 8.290 nan 0.000 0.548 24 V N -0.124 119.863 119.914 0.121 0.000 2.547 24 V HA 0.853 4.973 4.120 -0.000 0.000 0.299 24 V C 0.530 176.615 176.094 -0.016 0.000 1.040 24 V CA 0.084 62.362 62.300 -0.036 0.000 0.913 24 V CB 1.437 33.171 31.823 -0.147 0.000 0.992 24 V HN 0.250 nan 8.190 nan 0.000 0.449 25 G N 4.739 113.509 108.800 -0.049 0.000 3.211 25 G HA2 0.370 4.330 3.960 -0.000 0.000 0.167 25 G HA3 0.370 4.330 3.960 -0.000 0.000 0.167 25 G C 0.193 175.071 174.900 -0.037 0.000 1.212 25 G CA -0.219 44.870 45.100 -0.019 0.000 0.928 25 G HN 0.661 nan 8.290 nan 0.000 0.607 26 K N -0.037 120.351 120.400 -0.019 0.000 1.978 26 K HA -0.089 4.231 4.320 -0.000 0.000 0.214 26 K C 2.508 179.088 176.600 -0.033 0.000 1.049 26 K CA 2.167 58.442 56.287 -0.019 0.000 0.939 26 K CB -1.520 30.977 32.500 -0.006 0.000 0.721 26 K HN 0.418 nan 8.250 nan 0.000 0.441 27 T N 2.171 116.707 114.554 -0.031 0.000 2.595 27 T HA -0.155 4.195 4.350 -0.000 0.000 0.264 27 T C 1.977 176.630 174.700 -0.077 0.000 1.058 27 T CA 1.198 63.277 62.100 -0.036 0.000 1.166 27 T CB -0.241 68.618 68.868 -0.014 0.000 0.863 27 T HN 0.115 nan 8.240 nan 0.000 0.415 28 R N 1.196 121.612 120.500 -0.140 0.000 2.170 28 R HA -0.081 4.259 4.340 -0.000 0.000 0.242 28 R C 2.607 178.785 176.300 -0.203 0.000 1.145 28 R CA 1.390 57.326 56.100 -0.274 0.000 0.984 28 R CB -1.009 28.941 30.300 -0.584 0.000 0.869 28 R HN 0.465 nan 8.270 nan 0.000 0.455 29 S N 0.600 116.220 115.700 -0.132 0.000 2.500 29 S HA -0.197 4.273 4.470 -0.000 0.000 0.210 29 S C 1.815 176.376 174.600 -0.065 0.000 1.101 29 S CA 1.794 59.942 58.200 -0.086 0.000 1.272 29 S CB -0.298 62.872 63.200 -0.051 0.000 1.071 29 S HN 0.378 nan 8.310 nan 0.000 0.397 30 K N 0.614 120.989 120.400 -0.043 0.000 2.293 30 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 30 K C 1.946 178.524 176.600 -0.036 0.000 1.045 30 K CA 1.222 57.490 56.287 -0.032 0.000 0.933 30 K CB -0.565 31.922 32.500 -0.021 0.000 0.736 30 K HN 0.462 nan 8.250 nan 0.000 0.463 31 A N 0.907 123.698 122.820 -0.049 0.000 1.929 31 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 31 A C 2.048 179.605 177.584 -0.046 0.000 1.176 31 A CA 1.208 53.218 52.037 -0.045 0.000 0.628 31 A CB -0.443 18.524 19.000 -0.055 0.000 0.816 31 A HN 0.473 nan 8.150 nan 0.000 0.444 32 I N -0.456 120.075 120.570 -0.064 0.000 2.226 32 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 32 I C 2.151 178.249 176.117 -0.031 0.000 1.100 32 I CA 1.362 62.631 61.300 -0.053 0.000 1.374 32 I CB -0.082 37.878 38.000 -0.066 0.000 1.057 32 I HN 0.331 nan 8.210 nan 0.000 0.413 33 L N 0.837 122.042 121.223 -0.030 0.000 2.042 33 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 33 L C 2.780 179.638 176.870 -0.019 0.000 1.076 33 L CA 1.644 56.471 54.840 -0.022 0.000 0.749 33 L CB -0.950 41.095 42.059 -0.024 0.000 0.893 33 L HN 0.285 nan 8.230 nan 0.000 0.432 34 A N -0.087 122.721 122.820 -0.019 0.000 1.858 34 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 34 A C 2.567 180.145 177.584 -0.009 0.000 1.190 34 A CA 1.935 53.964 52.037 -0.014 0.000 0.617 34 A CB -1.041 17.951 19.000 -0.013 0.000 0.827 34 A HN 0.385 nan 8.150 nan 0.000 0.443 35 A N -0.252 122.562 122.820 -0.009 0.000 1.873 35 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 35 A C 2.296 179.879 177.584 -0.002 0.000 1.193 35 A CA 2.460 54.495 52.037 -0.003 0.000 0.629 35 A CB -1.000 17.999 19.000 -0.001 0.000 0.826 35 A HN 1.293 nan 8.150 nan 0.000 0.447 36 A N -1.805 121.012 122.820 -0.005 0.000 2.337 36 A HA 0.440 4.760 4.320 -0.000 0.000 0.227 36 A C 1.718 179.299 177.584 -0.005 0.000 1.259 36 A CA 1.076 53.111 52.037 -0.003 0.000 0.870 36 A CB -1.159 17.840 19.000 -0.003 0.000 0.927 36 A HN 1.997 nan 8.150 nan 0.000 0.497 37 G N 0.012 108.807 108.800 -0.007 0.000 2.212 37 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 37 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 37 G C 0.186 175.079 174.900 -0.012 0.000 1.002 37 G CA 0.418 45.513 45.100 -0.009 0.000 0.729 37 G HN 0.412 nan 8.290 nan 0.000 0.517 38 I N 0.978 121.540 120.570 -0.012 0.000 2.710 38 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 38 I C 1.260 177.365 176.117 -0.020 0.000 1.181 38 I CA -0.048 61.244 61.300 -0.014 0.000 1.430 38 I CB 0.192 38.184 38.000 -0.013 0.000 1.367 38 I HN 0.377 nan 8.210 nan 0.000 0.577 39 A N 5.602 128.408 122.820 -0.023 0.000 2.444 39 A HA 0.232 4.552 4.320 -0.000 0.000 0.273 39 A C 1.052 178.610 177.584 -0.044 0.000 1.136 39 A CA -0.382 51.635 52.037 -0.034 0.000 0.799 39 A CB -0.057 18.922 19.000 -0.034 0.000 1.081 39 A HN 0.805 nan 8.150 nan 0.000 0.509 40 E N 2.334 122.502 120.200 -0.054 0.000 2.250 40 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 40 E C 0.356 176.875 176.600 -0.136 0.000 0.986 40 E CA 1.071 57.432 56.400 -0.064 0.000 0.849 40 E CB -0.196 29.476 29.700 -0.046 0.000 0.797 40 E HN 0.626 nan 8.360 nan 0.000 0.482 41 D N 1.918 122.222 120.400 -0.160 0.000 2.137 41 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 41 D C 0.772 176.834 176.300 -0.396 0.000 0.993 41 D CA 1.974 55.812 54.000 -0.270 0.000 0.846 41 D CB -0.928 39.773 40.800 -0.165 0.000 0.990 41 D HN 0.265 nan 8.370 nan 0.000 0.448 42 V N -0.783 119.010 119.914 -0.202 0.000 2.963 42 V HA 0.097 4.217 4.120 -0.000 0.000 0.306 42 V C 0.626 176.685 176.094 -0.057 0.000 1.077 42 V CA -0.713 61.514 62.300 -0.122 0.000 1.124 42 V CB 0.267 32.060 31.823 -0.049 0.000 0.987 42 V HN 0.013 nan 8.190 nan 0.000 0.487 43 K N 1.797 122.224 120.400 0.044 0.000 2.118 43 K HA 0.353 4.673 4.320 -0.000 0.000 0.240 43 K C 0.877 177.510 176.600 0.054 0.000 1.035 43 K CA -0.561 55.781 56.287 0.091 0.000 0.899 43 K CB 0.451 33.022 32.500 0.118 0.000 1.085 43 K HN 0.477 nan 8.250 nan 0.000 0.498 44 I N 1.223 121.826 120.570 0.055 0.000 2.700 44 I HA -0.275 3.895 4.170 -0.000 0.000 0.261 44 I C 2.358 178.503 176.117 0.047 0.000 1.219 44 I CA 1.247 62.572 61.300 0.041 0.000 1.463 44 I CB -0.799 37.224 38.000 0.039 0.000 1.092 44 I HN 0.665 nan 8.210 nan 0.000 0.452 45 S N 1.521 117.263 115.700 0.070 0.000 2.407 45 S HA -0.264 4.206 4.470 -0.000 0.000 0.235 45 S C 1.727 176.355 174.600 0.047 0.000 1.036 45 S CA 1.630 59.874 58.200 0.074 0.000 1.013 45 S CB -0.669 62.604 63.200 0.122 0.000 0.820 45 S HN 0.686 nan 8.310 nan 0.000 0.476 46 E N 0.991 121.213 120.200 0.037 0.000 2.447 46 E HA 0.342 4.692 4.350 -0.000 0.000 0.195 46 E C 0.729 177.338 176.600 0.015 0.000 1.028 46 E CA -0.339 56.075 56.400 0.023 0.000 0.876 46 E CB -0.645 29.064 29.700 0.015 0.000 0.885 46 E HN 0.616 nan 8.360 nan 0.000 0.500 47 L N 1.072 122.305 121.223 0.016 0.000 2.503 47 L HA 0.061 4.401 4.340 -0.000 0.000 0.287 47 L C -0.265 176.611 176.870 0.010 0.000 1.252 47 L CA 0.290 55.137 54.840 0.011 0.000 0.835 47 L CB 0.639 42.706 42.059 0.013 0.000 1.099 47 L HN 0.078 nan 8.230 nan 0.000 0.516 48 S N 1.042 116.746 115.700 0.006 0.000 2.689 48 S HA 0.282 4.752 4.470 -0.000 0.000 0.306 48 S C 0.311 174.914 174.600 0.005 0.000 1.104 48 S CA -0.680 57.523 58.200 0.005 0.000 0.973 48 S CB 1.646 64.848 63.200 0.004 0.000 1.121 48 S HN 0.624 nan 8.310 nan 0.000 0.523 49 E N 0.943 121.145 120.200 0.004 0.000 2.501 49 E HA 0.024 4.375 4.350 -0.000 0.000 0.203 49 E C 1.469 178.071 176.600 0.003 0.000 1.072 49 E CA 0.771 57.173 56.400 0.003 0.000 0.885 49 E CB -0.565 29.137 29.700 0.003 0.000 0.813 49 E HN 0.707 nan 8.360 nan 0.000 0.556 50 G N -0.106 108.696 108.800 0.003 0.000 2.641 50 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.211 50 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.211 50 G C 1.206 176.107 174.900 0.003 0.000 1.190 50 G CA -0.022 45.080 45.100 0.003 0.000 0.842 50 G HN 0.205 nan 8.290 nan 0.000 0.585 51 Q N 0.086 119.888 119.800 0.003 0.000 2.217 51 Q HA -0.132 4.208 4.340 -0.000 0.000 0.209 51 Q C 2.363 178.365 176.000 0.003 0.000 0.988 51 Q CA 1.250 57.055 55.803 0.002 0.000 0.878 51 Q CB -0.392 28.347 28.738 0.002 0.000 0.909 51 Q HN 0.574 nan 8.270 nan 0.000 0.424 52 I N 1.267 121.839 120.570 0.004 0.000 2.381 52 I HA -0.334 3.836 4.170 -0.000 0.000 0.255 52 I C 0.785 176.905 176.117 0.005 0.000 1.140 52 I CA 1.430 62.733 61.300 0.005 0.000 1.404 52 I CB 0.001 38.004 38.000 0.005 0.000 1.075 52 I HN 0.166 nan 8.210 nan 0.000 0.433 53 D N -0.100 120.303 120.400 0.005 0.000 2.085 53 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 53 D C 2.135 178.438 176.300 0.006 0.000 0.981 53 D CA 1.911 55.914 54.000 0.005 0.000 0.834 53 D CB -0.831 39.972 40.800 0.005 0.000 0.992 53 D HN 0.273 nan 8.370 nan 0.000 0.457 54 T N 0.325 114.882 114.554 0.005 0.000 2.929 54 T HA -0.065 4.285 4.350 -0.000 0.000 0.271 54 T C 1.988 176.691 174.700 0.004 0.000 1.085 54 T CA 0.504 62.607 62.100 0.005 0.000 1.125 54 T CB -0.357 68.513 68.868 0.003 0.000 0.874 54 T HN 0.036 nan 8.240 nan 0.000 0.494 55 L N 0.461 121.686 121.223 0.004 0.000 1.933 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 55 L C 3.057 179.930 176.870 0.005 0.000 1.078 55 L CA 2.122 56.963 54.840 0.002 0.000 0.773 55 L CB -0.712 41.349 42.059 0.003 0.000 0.890 55 L HN 0.242 nan 8.230 nan 0.000 0.434 56 R N 0.104 120.609 120.500 0.009 0.000 2.096 56 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 56 R C 1.925 178.236 176.300 0.018 0.000 1.127 56 R CA 1.679 57.787 56.100 0.014 0.000 0.968 56 R CB -0.721 29.588 30.300 0.014 0.000 0.861 56 R HN 0.458 nan 8.270 nan 0.000 0.440 57 D N 1.097 121.506 120.400 0.015 0.000 2.133 57 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 57 D C 1.899 178.211 176.300 0.021 0.000 0.997 57 D CA 1.479 55.489 54.000 0.017 0.000 0.840 57 D CB 0.042 40.849 40.800 0.013 0.000 0.947 57 D HN 0.126 nan 8.370 nan 0.000 0.452 58 E N -0.560 119.650 120.200 0.015 0.000 2.170 58 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 58 E C 1.847 178.459 176.600 0.020 0.000 0.981 58 E CA 0.253 56.663 56.400 0.015 0.000 0.830 58 E CB -0.265 29.437 29.700 0.003 0.000 0.775 58 E HN 0.223 nan 8.360 nan 0.000 0.470 59 V N 0.003 119.926 119.914 0.016 0.000 3.129 59 V HA 0.106 4.226 4.120 -0.000 0.000 0.259 59 V C 1.768 177.903 176.094 0.068 0.000 1.116 59 V CA 1.305 63.616 62.300 0.018 0.000 1.127 59 V CB -0.291 31.535 31.823 0.004 0.000 0.742 59 V HN 0.362 nan 8.190 nan 0.000 0.474 60 A N -0.132 122.724 122.820 0.061 0.000 2.239 60 A HA -0.011 4.309 4.320 -0.000 0.000 0.209 60 A C 1.319 178.958 177.584 0.091 0.000 1.171 60 A CA 0.605 52.685 52.037 0.071 0.000 0.768 60 A CB -0.347 18.681 19.000 0.047 0.000 0.790 60 A HN 0.613 nan 8.150 nan 0.000 0.478 61 K N -0.813 119.653 120.400 0.111 0.000 2.559 61 K HA 0.530 4.850 4.320 -0.000 0.000 0.236 61 K C -1.088 175.666 176.600 0.256 0.000 1.185 61 K CA -0.183 56.182 56.287 0.130 0.000 1.157 61 K CB 0.107 32.665 32.500 0.097 0.000 1.782 61 K HN 0.356 nan 8.250 nan 0.000 0.419 62 F N -0.798 119.160 119.950 0.013 0.000 4.279 62 F HA 0.331 4.858 4.527 -0.000 0.000 0.335 62 F C -1.636 174.173 175.800 0.014 0.000 1.051 62 F CA -0.833 57.175 58.000 0.013 0.000 0.842 62 F CB 1.113 40.123 39.000 0.016 0.000 1.848 62 F HN -0.240 nan 8.300 nan 0.000 0.507 63 V N 2.886 122.766 119.914 -0.058 0.000 2.577 63 V HA 0.655 4.775 4.120 -0.000 0.000 0.294 63 V C -1.079 175.114 176.094 0.164 0.000 1.052 63 V CA -0.142 62.120 62.300 -0.063 0.000 0.891 63 V CB 1.197 32.847 31.823 -0.288 0.000 1.017 63 V HN 0.855 nan 8.190 nan 0.000 0.436 64 V N 1.161 121.171 119.914 0.160 0.000 3.112 64 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 64 V C -0.212 175.992 176.094 0.184 0.000 1.364 64 V CA -0.730 61.686 62.300 0.194 0.000 1.058 64 V CB 1.747 33.706 31.823 0.226 0.000 1.079 64 V HN 0.712 nan 8.190 nan 0.000 0.463 65 E N 0.177 120.562 120.200 0.309 0.000 3.911 65 E HA -0.281 4.069 4.350 -0.000 0.000 0.227 65 E C 1.287 178.070 176.600 0.305 0.000 1.503 65 E CA 1.636 58.290 56.400 0.423 0.000 2.398 65 E CB -1.615 28.195 29.700 0.184 0.000 2.117 65 E HN 1.733 nan 8.360 nan 0.000 0.454 66 G N 0.668 109.605 108.800 0.228 0.000 2.597 66 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.222 66 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.222 66 G C 1.040 175.993 174.900 0.088 0.000 1.135 66 G CA 2.015 47.205 45.100 0.150 0.000 0.759 66 G HN 0.478 nan 8.290 nan 0.000 0.595 67 D N 0.041 120.484 120.400 0.073 0.000 2.084 67 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 67 D C 2.372 178.685 176.300 0.021 0.000 0.990 67 D CA 1.016 55.039 54.000 0.038 0.000 0.826 67 D CB -0.604 40.216 40.800 0.033 0.000 0.971 67 D HN 0.367 nan 8.370 nan 0.000 0.453 68 L N 0.455 121.696 121.223 0.030 0.000 1.976 68 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 68 L C 2.080 178.928 176.870 -0.035 0.000 1.071 68 L CA 1.467 56.303 54.840 -0.006 0.000 0.746 68 L CB -0.081 41.986 42.059 0.014 0.000 0.890 68 L HN -0.176 nan 8.230 nan 0.000 0.432 69 R N 0.175 120.643 120.500 -0.053 0.000 2.261 69 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 69 R C 2.248 178.521 176.300 -0.045 0.000 1.141 69 R CA 1.073 57.111 56.100 -0.104 0.000 1.001 69 R CB -0.759 29.448 30.300 -0.156 0.000 0.866 69 R HN 0.546 nan 8.270 nan 0.000 0.468 70 R N 0.177 120.669 120.500 -0.014 0.000 2.054 70 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 70 R C 2.058 178.341 176.300 -0.028 0.000 1.176 70 R CA 0.608 56.701 56.100 -0.012 0.000 0.934 70 R CB -0.402 29.899 30.300 0.001 0.000 0.828 70 R HN 0.145 nan 8.270 nan 0.000 0.441 71 E N 1.348 121.532 120.200 -0.028 0.000 2.132 71 E HA -0.306 4.044 4.350 -0.000 0.000 0.218 71 E C 1.900 178.475 176.600 -0.041 0.000 1.058 71 E CA 2.121 58.501 56.400 -0.034 0.000 0.882 71 E CB -0.399 29.278 29.700 -0.038 0.000 0.774 71 E HN 0.350 nan 8.360 nan 0.000 0.467 72 I N 0.810 121.352 120.570 -0.047 0.000 2.087 72 I HA -0.354 3.816 4.170 -0.000 0.000 0.240 72 I C 2.480 178.561 176.117 -0.059 0.000 1.054 72 I CA 2.545 63.816 61.300 -0.049 0.000 1.311 72 I CB -0.324 37.644 38.000 -0.054 0.000 1.024 72 I HN 0.174 nan 8.210 nan 0.000 0.402 73 S N 0.471 116.133 115.700 -0.063 0.000 2.453 73 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 73 S C 1.860 176.415 174.600 -0.074 0.000 1.005 73 S CA 0.790 58.942 58.200 -0.080 0.000 0.949 73 S CB -0.346 62.815 63.200 -0.064 0.000 0.774 73 S HN 0.431 nan 8.310 nan 0.000 0.510 74 M N 2.570 122.138 119.600 -0.053 0.000 2.460 74 M HA 0.068 4.548 4.480 -0.000 0.000 0.263 74 M C 2.154 178.425 176.300 -0.048 0.000 1.071 74 M CA 1.260 56.534 55.300 -0.044 0.000 1.096 74 M CB -1.406 31.174 32.600 -0.032 0.000 1.408 74 M HN 0.698 nan 8.290 nan 0.000 0.463 75 S N -1.169 114.498 115.700 -0.055 0.000 2.506 75 S HA 0.193 4.663 4.470 -0.000 0.000 0.219 75 S C 1.756 176.313 174.600 -0.073 0.000 1.031 75 S CA -0.246 57.925 58.200 -0.049 0.000 0.911 75 S CB -0.361 62.818 63.200 -0.035 0.000 0.812 75 S HN 0.410 nan 8.310 nan 0.000 0.497 76 I N 1.999 122.499 120.570 -0.117 0.000 2.567 76 I HA -0.156 4.014 4.170 -0.000 0.000 0.257 76 I C 2.110 178.090 176.117 -0.228 0.000 1.184 76 I CA 1.197 62.361 61.300 -0.226 0.000 1.451 76 I CB -0.190 37.599 38.000 -0.352 0.000 1.089 76 I HN 0.364 nan 8.210 nan 0.000 0.441 77 K N -0.148 120.168 120.400 -0.140 0.000 2.276 77 K HA 0.048 4.368 4.320 -0.000 0.000 0.198 77 K C 2.118 178.683 176.600 -0.059 0.000 1.052 77 K CA -0.245 55.982 56.287 -0.099 0.000 0.984 77 K CB -0.106 32.348 32.500 -0.076 0.000 0.836 77 K HN 0.075 nan 8.250 nan 0.000 0.490 78 R N 2.246 122.716 120.500 -0.050 0.000 2.154 78 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 78 R C 2.119 178.407 176.300 -0.019 0.000 1.121 78 R CA 2.329 58.411 56.100 -0.030 0.000 0.915 78 R CB -0.794 29.490 30.300 -0.026 0.000 0.856 78 R HN 0.176 nan 8.270 nan 0.000 0.431 79 L N -0.141 121.073 121.223 -0.014 0.000 2.081 79 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 79 L C 2.808 179.679 176.870 0.002 0.000 1.080 79 L CA 1.930 56.771 54.840 0.002 0.000 0.754 79 L CB -1.122 40.946 42.059 0.016 0.000 0.893 79 L HN 0.199 nan 8.230 nan 0.000 0.433 80 M N 0.082 119.677 119.600 -0.008 0.000 2.202 80 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 80 M C 1.380 177.677 176.300 -0.005 0.000 1.063 80 M CA 1.559 56.855 55.300 -0.006 0.000 1.097 80 M CB -0.366 32.224 32.600 -0.017 0.000 1.382 80 M HN 0.333 nan 8.290 nan 0.000 0.413 81 D N -0.187 120.208 120.400 -0.009 0.000 2.378 81 D HA -0.046 4.594 4.640 -0.000 0.000 0.227 81 D C 1.418 177.718 176.300 -0.001 0.000 1.012 81 D CA 0.954 54.950 54.000 -0.006 0.000 0.905 81 D CB 0.106 40.901 40.800 -0.009 0.000 0.895 81 D HN 0.475 nan 8.370 nan 0.000 0.532 82 L N -2.746 118.479 121.223 0.004 0.000 2.666 82 L HA 0.437 4.777 4.340 -0.000 0.000 0.184 82 L C 1.634 178.512 176.870 0.014 0.000 1.092 82 L CA 0.329 55.174 54.840 0.009 0.000 0.857 82 L CB 0.048 42.114 42.059 0.011 0.000 1.281 82 L HN 0.014 nan 8.230 nan 0.000 0.489 83 G N -0.097 108.714 108.800 0.019 0.000 2.559 83 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.202 83 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.202 83 G C 0.179 175.106 174.900 0.046 0.000 0.992 83 G CA -0.204 44.912 45.100 0.026 0.000 0.764 83 G HN 0.263 nan 8.290 nan 0.000 0.525 84 C N 0.778 120.108 119.300 0.049 0.000 2.641 84 C HA 0.212 4.672 4.460 -0.000 0.000 0.412 84 C C 1.885 176.943 174.990 0.112 0.000 1.312 84 C CA 0.616 59.682 59.018 0.080 0.000 1.838 84 C CB -0.635 27.145 27.740 0.066 0.000 2.682 84 C HN 0.418 nan 8.230 nan 0.000 0.627 85 Y N 2.094 122.402 120.300 0.014 0.000 2.014 85 Y HA -0.262 4.288 4.550 -0.000 0.000 0.272 85 Y C 2.577 178.490 175.900 0.022 0.000 1.164 85 Y CA 2.309 60.417 58.100 0.013 0.000 1.114 85 Y CB -0.373 38.091 38.460 0.008 0.000 0.961 85 Y HN 0.646 nan 8.280 nan 0.000 0.489 86 R N -0.054 120.519 120.500 0.122 0.000 2.117 86 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 86 R C 2.426 178.750 176.300 0.039 0.000 1.143 86 R CA 1.095 57.227 56.100 0.053 0.000 0.968 86 R CB -1.106 29.257 30.300 0.105 0.000 0.863 86 R HN 0.556 nan 8.270 nan 0.000 0.444 87 G N 0.948 109.772 108.800 0.040 0.000 2.942 87 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.199 87 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.199 87 G C 1.240 176.150 174.900 0.016 0.000 1.440 87 G CA 0.665 45.783 45.100 0.031 0.000 0.815 87 G HN 0.170 nan 8.290 nan 0.000 0.675 88 L N 0.152 121.368 121.223 -0.012 0.000 2.064 88 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 88 L C 3.217 180.053 176.870 -0.057 0.000 1.077 88 L CA 1.527 56.350 54.840 -0.028 0.000 0.766 88 L CB -0.373 41.666 42.059 -0.033 0.000 0.890 88 L HN 0.298 nan 8.230 nan 0.000 0.435 89 R N -1.345 119.070 120.500 -0.141 0.000 2.159 89 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 89 R C 2.103 178.337 176.300 -0.109 0.000 1.131 89 R CA 0.941 56.919 56.100 -0.205 0.000 0.982 89 R CB -0.510 29.543 30.300 -0.411 0.000 0.868 89 R HN 0.481 nan 8.270 nan 0.000 0.453 90 H N 1.194 120.204 119.070 -0.101 0.000 2.529 90 H HA -0.008 4.548 4.556 0.000 0.000 0.277 90 H C 1.000 176.298 175.328 -0.051 0.000 0.999 90 H CA 1.063 57.072 56.048 -0.065 0.000 1.256 90 H CB 0.356 30.089 29.762 -0.048 0.000 1.402 90 H HN 0.125 nan 8.280 nan 0.000 0.566 91 R N -0.474 120.079 120.500 0.087 0.000 2.552 91 R HA 0.225 4.565 4.340 -0.000 0.000 0.314 91 R C 0.749 177.054 176.300 0.008 0.000 1.041 91 R CA -0.070 56.058 56.100 0.046 0.000 1.076 91 R CB 0.272 30.586 30.300 0.023 0.000 1.290 91 R HN -0.117 nan 8.270 nan 0.000 0.563 92 R N -0.031 120.460 120.500 -0.015 0.000 2.531 92 R HA 0.279 4.619 4.340 -0.000 0.000 0.316 92 R C 0.516 176.792 176.300 -0.040 0.000 0.955 92 R CA 0.408 56.488 56.100 -0.034 0.000 1.120 92 R CB 1.007 31.271 30.300 -0.059 0.000 1.361 92 R HN 0.472 nan 8.270 nan 0.000 0.534 93 G N 2.274 111.049 108.800 -0.043 0.000 2.258 93 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.274 93 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.274 93 G C 0.144 175.003 174.900 -0.067 0.000 1.021 93 G CA 0.652 45.722 45.100 -0.050 0.000 0.798 93 G HN 0.157 nan 8.290 nan 0.000 0.507 94 L N -0.012 121.156 121.223 -0.092 0.000 2.331 94 L HA 0.574 4.914 4.340 -0.000 0.000 0.268 94 L C -1.544 175.258 176.870 -0.113 0.000 1.015 94 L CA -2.651 52.135 54.840 -0.090 0.000 0.807 94 L CB 1.191 43.195 42.059 -0.093 0.000 1.293 94 L HN -0.114 nan 8.230 nan 0.000 0.451 95 P HA -0.011 nan 4.420 nan 0.000 0.267 95 P C 0.084 177.330 177.300 -0.090 0.000 1.200 95 P CA 0.008 63.067 63.100 -0.068 0.000 0.772 95 P CB 1.432 33.120 31.700 -0.020 0.000 0.855 96 V N 3.679 123.545 119.914 -0.080 0.000 2.784 96 V HA 0.083 4.203 4.120 -0.000 0.000 0.231 96 V C 1.323 177.439 176.094 0.038 0.000 1.128 96 V CA 0.970 63.231 62.300 -0.064 0.000 1.178 96 V CB -0.866 30.887 31.823 -0.117 0.000 0.943 96 V HN 0.366 nan 8.190 nan 0.000 0.500 97 R N 2.098 122.611 120.500 0.022 0.000 4.559 97 R HA 0.363 4.703 4.340 -0.000 0.000 0.177 97 R C 0.839 177.170 176.300 0.051 0.000 1.875 97 R CA 0.551 56.676 56.100 0.042 0.000 1.509 97 R CB -0.958 29.354 30.300 0.020 0.000 1.395 97 R HN 0.577 nan 8.270 nan 0.000 0.830 98 G N 1.670 110.527 108.800 0.095 0.000 2.186 98 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.229 98 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.229 98 G C -0.345 174.583 174.900 0.047 0.000 0.553 98 G CA 0.227 45.378 45.100 0.084 0.000 1.032 98 G HN 0.480 nan 8.290 nan 0.000 0.354 99 Q N 0.165 119.992 119.800 0.046 0.000 3.348 99 Q HA 0.682 5.022 4.340 -0.000 0.000 0.330 99 Q C 0.530 176.545 176.000 0.025 0.000 0.928 99 Q CA -0.872 54.945 55.803 0.024 0.000 0.823 99 Q CB 0.869 29.614 28.738 0.011 0.000 1.774 99 Q HN 0.684 nan 8.270 nan 0.000 0.433 100 R N 0.337 120.845 120.500 0.014 0.000 2.239 100 R HA 0.333 4.673 4.340 -0.000 0.000 0.332 100 R C 0.060 176.365 176.300 0.008 0.000 0.988 100 R CA -0.086 56.021 56.100 0.013 0.000 0.859 100 R CB 0.637 30.942 30.300 0.008 0.000 1.148 100 R HN 0.693 nan 8.270 nan 0.000 0.482 101 T N 0.115 114.676 114.554 0.012 0.000 3.228 101 T HA -0.083 4.267 4.350 -0.000 0.000 0.261 101 T C 0.513 175.214 174.700 0.001 0.000 1.171 101 T CA 0.630 62.732 62.100 0.003 0.000 1.056 101 T CB -0.202 68.671 68.868 0.008 0.000 0.938 101 T HN 0.738 nan 8.240 nan 0.000 0.539 102 K N 0.458 120.860 120.400 0.003 0.000 1.932 102 K HA 0.428 4.748 4.320 -0.000 0.000 0.262 102 K C 0.130 176.729 176.600 -0.000 0.000 0.987 102 K CA -0.411 55.877 56.287 0.001 0.000 1.217 102 K CB -0.703 31.799 32.500 0.004 0.000 2.659 102 K HN 0.047 nan 8.250 nan 0.000 0.982 103 T N 0.908 115.463 114.554 0.000 0.000 2.720 103 T HA -0.094 4.256 4.350 -0.000 0.000 0.255 103 T C -0.519 174.181 174.700 -0.001 0.000 1.021 103 T CA 0.622 62.722 62.100 -0.000 0.000 1.145 103 T CB -1.282 67.587 68.868 0.001 0.000 1.036 103 T HN 0.724 nan 8.240 nan 0.000 0.479 104 N N 1.690 120.389 118.700 -0.002 0.000 2.394 104 N HA 0.088 4.828 4.740 -0.000 0.000 0.288 104 N C 0.122 175.630 175.510 -0.004 0.000 1.501 104 N CA 1.004 54.053 53.050 -0.003 0.000 0.707 104 N CB -1.346 37.140 38.487 -0.001 0.000 0.936 104 N HN 1.418 nan 8.380 nan 0.000 0.475 105 A N 1.441 124.258 122.820 -0.006 0.000 2.367 105 A HA 0.087 4.407 4.320 -0.000 0.000 0.205 105 A C 0.454 178.031 177.584 -0.011 0.000 2.285 105 A CA -0.508 51.523 52.037 -0.010 0.000 1.302 105 A CB 0.401 19.394 19.000 -0.011 0.000 0.846 105 A HN 0.316 nan 8.150 nan 0.000 0.470 106 R N 0.734 121.229 120.500 -0.008 0.000 5.010 106 R HA 0.095 4.435 4.340 -0.000 0.000 0.175 106 R C 0.572 176.867 176.300 -0.008 0.000 2.216 106 R CA 1.099 57.194 56.100 -0.007 0.000 1.778 106 R CB -0.883 29.414 30.300 -0.005 0.000 1.310 106 R HN 0.408 nan 8.270 nan 0.000 0.814 107 T N -1.719 112.828 114.554 -0.012 0.000 3.123 107 T HA 0.093 4.443 4.350 -0.000 0.000 0.266 107 T C 1.283 175.972 174.700 -0.019 0.000 0.873 107 T CA -0.133 61.960 62.100 -0.012 0.000 0.854 107 T CB 0.275 69.136 68.868 -0.012 0.000 1.254 107 T HN 0.234 nan 8.240 nan 0.000 0.570 108 R N 1.592 122.076 120.500 -0.026 0.000 2.279 108 R HA 0.324 4.664 4.340 -0.000 0.000 0.195 108 R C 1.606 177.887 176.300 -0.032 0.000 0.905 108 R CA 0.975 57.051 56.100 -0.039 0.000 1.044 108 R CB 0.279 30.545 30.300 -0.057 0.000 1.056 108 R HN 0.341 nan 8.270 nan 0.000 0.535 109 K N -1.788 118.598 120.400 -0.023 0.000 2.477 109 K HA 0.386 4.706 4.320 -0.000 0.000 0.208 109 K C 0.461 177.055 176.600 -0.010 0.000 1.117 109 K CA 0.098 56.374 56.287 -0.017 0.000 1.039 109 K CB 0.977 33.465 32.500 -0.019 0.000 0.937 109 K HN 0.151 nan 8.250 nan 0.000 0.570 110 G N 2.746 111.540 108.800 -0.009 0.000 2.598 110 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 110 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 110 G C -2.543 172.354 174.900 -0.005 0.000 1.302 110 G CA -0.259 44.838 45.100 -0.005 0.000 0.903 110 G HN 0.184 nan 8.290 nan 0.000 0.575 111 P HA 0.226 nan 4.420 nan 0.000 0.282 111 P C -0.155 177.144 177.300 -0.003 0.000 1.286 111 P CA -0.354 62.745 63.100 -0.003 0.000 0.777 111 P CB 0.241 31.940 31.700 -0.001 0.000 1.184 112 R N 0.755 121.254 120.500 -0.002 0.000 2.483 112 R HA 0.117 4.457 4.340 -0.000 0.000 0.329 112 R C 0.556 176.855 176.300 -0.002 0.000 0.961 112 R CA 0.475 56.573 56.100 -0.002 0.000 1.041 112 R CB -0.933 29.366 30.300 -0.002 0.000 0.930 112 R HN 0.462 nan 8.270 nan 0.000 0.413 113 K N 0.000 120.398 120.400 -0.003 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 113 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543