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 1gif_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPMFIVNTNV PRASVPDGFL SELTQQLAQA TGKPPQYIAV HVVPDQLMAF DATA SEQUENCE GGSSEPCALC SLHSIGKIGG AQNRSYSKLL CGLLAERLRI SPDRVYINYY DATA SEQUENCE DMNAANVGWN NSTFA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.225 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.191 55.300 -0.182 0.000 0.988 1 M CB 0.000 32.329 32.600 -0.451 0.000 1.302 2 P HA 0.781 nan 4.420 nan 0.000 0.298 2 P C -1.335 176.008 177.300 0.072 0.000 1.341 2 P CA -0.420 62.688 63.100 0.013 0.000 0.988 2 P CB 1.982 33.667 31.700 -0.025 0.000 1.265 3 M N 1.796 121.479 119.600 0.138 0.000 2.321 3 M HA 0.505 4.985 4.480 -0.000 0.000 0.315 3 M C -1.062 175.401 176.300 0.272 0.000 1.052 3 M CA -0.568 54.830 55.300 0.164 0.000 0.936 3 M CB 2.070 34.732 32.600 0.104 0.000 1.639 3 M HN 0.215 nan 8.290 nan 0.000 0.433 4 F N 4.287 124.278 119.950 0.068 0.000 2.477 4 F HA 0.747 5.274 4.527 -0.001 0.000 0.335 4 F C -1.725 174.116 175.800 0.069 0.000 1.130 4 F CA -0.909 57.123 58.000 0.053 0.000 0.948 4 F CB 0.870 39.864 39.000 -0.011 0.000 1.154 4 F HN 0.445 nan 8.300 nan 0.000 0.439 5 I N 6.251 126.484 120.570 -0.562 0.000 2.509 5 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 5 I C -1.041 174.607 176.117 -0.781 0.000 1.020 5 I CA -0.829 60.168 61.300 -0.504 0.000 1.088 5 I CB 2.118 39.983 38.000 -0.226 0.000 1.267 5 I HN 0.325 nan 8.210 nan 0.000 0.430 6 V N 5.866 125.425 119.914 -0.592 0.000 2.444 6 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 6 V C -0.457 175.504 176.094 -0.223 0.000 1.022 6 V CA -0.778 61.296 62.300 -0.375 0.000 0.850 6 V CB 1.451 33.171 31.823 -0.171 0.000 0.992 6 V HN 0.649 nan 8.190 nan 0.000 0.426 7 N N 2.604 121.217 118.700 -0.146 0.000 2.372 7 N HA 0.625 5.365 4.740 -0.000 0.000 0.291 7 N C -0.565 174.925 175.510 -0.033 0.000 1.024 7 N CA -0.192 52.800 53.050 -0.096 0.000 0.873 7 N CB 2.490 40.933 38.487 -0.073 0.000 1.206 7 N HN 0.702 nan 8.380 nan 0.000 0.486 8 T N -0.057 114.485 114.554 -0.020 0.000 2.889 8 T HA 0.178 4.528 4.350 -0.000 0.000 0.315 8 T C 0.067 174.767 174.700 -0.001 0.000 1.291 8 T CA -0.694 61.405 62.100 -0.001 0.000 1.028 8 T CB 0.758 69.628 68.868 0.003 0.000 1.235 8 T HN 0.555 nan 8.240 nan 0.000 0.491 9 N N 1.866 120.567 118.700 0.002 0.000 2.398 9 N HA 0.076 4.816 4.740 -0.000 0.000 0.188 9 N C 0.502 176.008 175.510 -0.007 0.000 1.122 9 N CA 0.004 53.054 53.050 0.001 0.000 0.866 9 N CB -0.315 38.176 38.487 0.006 0.000 0.970 9 N HN 0.320 nan 8.380 nan 0.000 0.462 10 V N 2.428 122.334 119.914 -0.014 0.000 2.740 10 V HA 0.140 4.259 4.120 -0.000 0.000 0.303 10 V C -1.975 174.109 176.094 -0.016 0.000 1.054 10 V CA -1.086 61.200 62.300 -0.022 0.000 1.106 10 V CB 0.714 32.517 31.823 -0.034 0.000 0.957 10 V HN 0.154 nan 8.190 nan 0.000 0.486 11 P HA 0.179 nan 4.420 nan 0.000 0.271 11 P C 0.534 177.829 177.300 -0.009 0.000 1.218 11 P CA -0.466 62.628 63.100 -0.010 0.000 0.780 11 P CB 0.534 32.227 31.700 -0.012 0.000 0.901 12 R N 3.899 124.400 120.500 0.002 0.000 2.134 12 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 12 R C 1.908 178.209 176.300 0.003 0.000 1.143 12 R CA 2.498 58.604 56.100 0.011 0.000 0.957 12 R CB -1.875 28.435 30.300 0.017 0.000 0.867 12 R HN 0.563 nan 8.270 nan 0.000 0.441 13 A N -0.805 122.013 122.820 -0.003 0.000 2.131 13 A HA -0.078 4.241 4.320 -0.000 0.000 0.220 13 A C 1.888 179.458 177.584 -0.023 0.000 1.158 13 A CA 1.797 53.829 52.037 -0.008 0.000 0.665 13 A CB -0.286 18.709 19.000 -0.008 0.000 0.795 13 A HN 0.392 nan 8.150 nan 0.000 0.460 14 S N -0.746 114.933 115.700 -0.036 0.000 2.556 14 S HA 0.218 4.688 4.470 -0.000 0.000 0.216 14 S C 0.248 174.787 174.600 -0.101 0.000 0.970 14 S CA -0.241 57.922 58.200 -0.063 0.000 0.912 14 S CB 0.173 63.333 63.200 -0.065 0.000 0.790 14 S HN 0.218 nan 8.310 nan 0.000 0.504 15 V N 4.953 124.824 119.914 -0.072 0.000 2.432 15 V HA 0.255 4.375 4.120 -0.000 0.000 0.271 15 V C -2.194 173.853 176.094 -0.079 0.000 1.046 15 V CA -2.047 60.187 62.300 -0.111 0.000 0.945 15 V CB 0.350 32.175 31.823 0.002 0.000 0.992 15 V HN 0.146 nan 8.190 nan 0.000 0.471 16 P HA 0.175 nan 4.420 nan 0.000 0.271 16 P C 0.506 177.849 177.300 0.073 0.000 1.218 16 P CA -0.181 62.890 63.100 -0.049 0.000 0.780 16 P CB 0.950 32.601 31.700 -0.081 0.000 0.901 17 D N 2.578 123.016 120.400 0.063 0.000 2.230 17 D HA -0.190 4.450 4.640 -0.000 0.000 0.189 17 D C 1.778 178.150 176.300 0.120 0.000 1.006 17 D CA 2.486 56.535 54.000 0.082 0.000 0.853 17 D CB -0.565 40.267 40.800 0.052 0.000 0.959 17 D HN 0.605 nan 8.370 nan 0.000 0.449 18 G N -1.680 107.197 108.800 0.128 0.000 3.440 18 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.263 18 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.263 18 G C 0.724 175.732 174.900 0.180 0.000 1.236 18 G CA -0.443 44.732 45.100 0.126 0.000 0.927 18 G HN 0.130 nan 8.290 nan 0.000 0.530 19 F N 1.198 121.171 119.950 0.037 0.000 2.087 19 F HA -0.163 4.365 4.527 0.000 0.000 0.299 19 F C 2.218 178.056 175.800 0.062 0.000 1.100 19 F CA 1.232 59.261 58.000 0.048 0.000 1.226 19 F CB -0.156 38.874 39.000 0.051 0.000 0.983 19 F HN 0.167 nan 8.300 nan 0.000 0.479 20 L N -0.578 120.620 121.223 -0.041 0.000 2.083 20 L HA -0.194 4.145 4.340 -0.000 0.000 0.209 20 L C 2.639 179.455 176.870 -0.091 0.000 1.083 20 L CA 1.808 56.580 54.840 -0.112 0.000 0.752 20 L CB -1.434 40.626 42.059 0.002 0.000 0.899 20 L HN 0.038 nan 8.230 nan 0.000 0.433 21 S N -0.970 114.714 115.700 -0.027 0.000 2.356 21 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 21 S C 1.952 176.530 174.600 -0.036 0.000 1.032 21 S CA 1.400 59.591 58.200 -0.016 0.000 1.005 21 S CB -0.168 63.042 63.200 0.016 0.000 0.867 21 S HN 0.508 nan 8.310 nan 0.000 0.449 22 E N 0.940 121.121 120.200 -0.032 0.000 2.038 22 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 22 E C 2.028 178.567 176.600 -0.101 0.000 1.000 22 E CA 1.159 57.542 56.400 -0.029 0.000 0.803 22 E CB -0.245 29.490 29.700 0.059 0.000 0.750 22 E HN 0.397 nan 8.360 nan 0.000 0.448 23 L N 0.390 121.477 121.223 -0.227 0.000 2.043 23 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 23 L C 2.654 179.434 176.870 -0.150 0.000 1.075 23 L CA 1.820 56.513 54.840 -0.245 0.000 0.752 23 L CB -0.574 41.303 42.059 -0.302 0.000 0.891 23 L HN 0.301 nan 8.230 nan 0.000 0.432 24 T N -1.627 112.866 114.554 -0.101 0.000 2.708 24 T HA -0.227 4.122 4.350 -0.000 0.000 0.266 24 T C 1.897 176.566 174.700 -0.052 0.000 1.037 24 T CA 1.036 63.102 62.100 -0.057 0.000 1.146 24 T CB -0.166 68.684 68.868 -0.029 0.000 0.865 24 T HN 0.217 nan 8.240 nan 0.000 0.435 25 Q N 0.896 120.670 119.800 -0.044 0.000 2.061 25 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 25 Q C 2.621 178.599 176.000 -0.038 0.000 0.984 25 Q CA 1.410 57.196 55.803 -0.029 0.000 0.846 25 Q CB -0.507 28.221 28.738 -0.015 0.000 0.902 25 Q HN 0.502 nan 8.270 nan 0.000 0.421 26 Q N 0.018 119.786 119.800 -0.054 0.000 2.096 26 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 26 Q C 2.336 178.290 176.000 -0.076 0.000 0.982 26 Q CA 1.020 56.788 55.803 -0.058 0.000 0.850 26 Q CB -0.336 28.354 28.738 -0.079 0.000 0.901 26 Q HN 0.373 nan 8.270 nan 0.000 0.422 27 L N 0.127 121.279 121.223 -0.119 0.000 2.201 27 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 27 L C 2.431 179.247 176.870 -0.090 0.000 1.105 27 L CA 0.877 55.628 54.840 -0.148 0.000 0.775 27 L CB -0.547 41.394 42.059 -0.195 0.000 0.913 27 L HN 0.104 nan 8.230 nan 0.000 0.440 28 A N 0.158 122.944 122.820 -0.058 0.000 1.858 28 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 28 A C 2.241 179.814 177.584 -0.018 0.000 1.190 28 A CA 1.825 53.844 52.037 -0.031 0.000 0.617 28 A CB -0.484 18.505 19.000 -0.018 0.000 0.827 28 A HN 0.498 nan 8.150 nan 0.000 0.443 29 Q N -0.203 119.588 119.800 -0.014 0.000 2.079 29 Q HA 0.094 4.433 4.340 -0.000 0.000 0.200 29 Q C 2.268 178.280 176.000 0.020 0.000 0.974 29 Q CA 1.405 57.209 55.803 0.001 0.000 0.840 29 Q CB -0.507 28.232 28.738 0.002 0.000 0.898 29 Q HN 0.606 nan 8.270 nan 0.000 0.430 30 A N 1.186 124.024 122.820 0.031 0.000 1.940 30 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 30 A C 2.288 179.974 177.584 0.170 0.000 1.176 30 A CA 1.998 54.101 52.037 0.110 0.000 0.631 30 A CB -0.901 18.178 19.000 0.132 0.000 0.814 30 A HN 0.533 nan 8.150 nan 0.000 0.446 31 T N -5.037 109.561 114.554 0.073 0.000 3.037 31 T HA 0.406 4.756 4.350 -0.000 0.000 0.251 31 T C 1.362 176.080 174.700 0.030 0.000 1.079 31 T CA 1.069 63.215 62.100 0.076 0.000 1.067 31 T CB 0.045 68.891 68.868 -0.037 0.000 0.948 31 T HN 1.738 nan 8.240 nan 0.000 0.496 32 G N 1.645 110.451 108.800 0.010 0.000 2.221 32 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.265 32 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.265 32 G C -0.179 174.707 174.900 -0.024 0.000 1.041 32 G CA 0.168 45.266 45.100 -0.004 0.000 0.807 32 G HN 0.653 nan 8.290 nan 0.000 0.502 33 K N 0.402 120.783 120.400 -0.033 0.000 2.156 33 K HA 0.495 4.815 4.320 -0.000 0.000 0.254 33 K C -2.456 174.136 176.600 -0.012 0.000 0.950 33 K CA -2.105 54.150 56.287 -0.053 0.000 0.849 33 K CB 2.148 34.596 32.500 -0.087 0.000 1.100 33 K HN -0.032 nan 8.250 nan 0.000 0.434 34 P HA 0.081 nan 4.420 nan 0.000 0.271 34 P C -2.228 175.123 177.300 0.086 0.000 1.220 34 P CA -1.391 61.749 63.100 0.067 0.000 0.768 34 P CB 0.336 32.115 31.700 0.133 0.000 0.848 35 P HA -0.254 nan 4.420 nan 0.000 0.218 35 P C 1.458 178.773 177.300 0.026 0.000 1.152 35 P CA 1.770 64.886 63.100 0.027 0.000 0.857 35 P CB -0.324 31.382 31.700 0.011 0.000 0.787 36 Q N -1.902 117.905 119.800 0.012 0.000 2.437 36 Q HA -0.148 4.192 4.340 -0.000 0.000 0.210 36 Q C 1.034 176.961 176.000 -0.123 0.000 0.972 36 Q CA 1.335 57.100 55.803 -0.063 0.000 0.903 36 Q CB -0.848 27.817 28.738 -0.120 0.000 0.967 36 Q HN 0.325 nan 8.270 nan 0.000 0.486 37 Y N 0.502 120.769 120.300 -0.054 0.000 2.458 37 Y HA 0.368 4.917 4.550 -0.001 0.000 0.256 37 Y C 0.732 176.588 175.900 -0.073 0.000 1.159 37 Y CA -0.498 57.542 58.100 -0.100 0.000 1.261 37 Y CB 0.789 39.147 38.460 -0.170 0.000 1.119 37 Y HN -0.020 nan 8.280 nan 0.000 0.524 38 I N 0.913 121.532 120.570 0.081 0.000 2.365 38 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 38 I C 0.072 176.221 176.117 0.054 0.000 1.004 38 I CA -0.592 60.739 61.300 0.052 0.000 1.311 38 I CB 0.956 38.971 38.000 0.025 0.000 1.401 38 I HN -0.042 nan 8.210 nan 0.000 0.491 39 A N 6.529 129.391 122.820 0.070 0.000 2.342 39 A HA 0.813 5.133 4.320 -0.000 0.000 0.323 39 A C -0.907 176.737 177.584 0.100 0.000 1.125 39 A CA -0.496 51.585 52.037 0.073 0.000 0.785 39 A CB 1.574 20.618 19.000 0.073 0.000 1.221 39 A HN 0.451 nan 8.150 nan 0.000 0.463 40 V N 2.739 122.709 119.914 0.093 0.000 2.638 40 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 40 V C -0.752 175.428 176.094 0.143 0.000 1.052 40 V CA -0.383 61.995 62.300 0.131 0.000 0.885 40 V CB 1.831 33.713 31.823 0.098 0.000 0.999 40 V HN 1.009 nan 8.190 nan 0.000 0.424 41 H N 3.576 122.635 119.070 -0.017 0.000 2.840 41 H HA 0.753 5.308 4.556 -0.001 0.000 0.340 41 H C -1.912 173.376 175.328 -0.066 0.000 1.004 41 H CA -0.590 55.436 56.048 -0.036 0.000 1.288 41 H CB 2.095 31.831 29.762 -0.044 0.000 1.607 41 H HN 0.449 nan 8.280 nan 0.000 0.522 42 V N 6.243 126.232 119.914 0.124 0.000 2.487 42 V HA 0.243 4.363 4.120 -0.000 0.000 0.298 42 V C -0.550 175.530 176.094 -0.023 0.000 1.028 42 V CA -0.723 61.578 62.300 0.002 0.000 0.860 42 V CB 1.705 33.619 31.823 0.152 0.000 0.991 42 V HN 0.549 nan 8.190 nan 0.000 0.427 43 V N 7.160 126.996 119.914 -0.131 0.000 2.340 43 V HA 0.419 4.538 4.120 -0.000 0.000 0.277 43 V C -2.344 173.729 176.094 -0.036 0.000 1.017 43 V CA -1.424 60.823 62.300 -0.089 0.000 0.820 43 V CB 1.362 33.073 31.823 -0.187 0.000 1.028 43 V HN 0.700 nan 8.190 nan 0.000 0.436 44 P HA 0.451 nan 4.420 nan 0.000 0.301 44 P C -0.154 177.148 177.300 0.004 0.000 1.309 44 P CA -0.213 62.891 63.100 0.006 0.000 0.782 44 P CB 0.698 32.408 31.700 0.018 0.000 1.282 45 D N -3.168 117.234 120.400 0.003 0.000 3.012 45 D HA -0.118 4.521 4.640 -0.000 0.000 0.222 45 D C -0.169 176.133 176.300 0.004 0.000 1.167 45 D CA 1.005 55.008 54.000 0.004 0.000 0.854 45 D CB -0.772 40.033 40.800 0.008 0.000 1.107 45 D HN 0.387 nan 8.370 nan 0.000 0.421 46 Q N 0.043 119.844 119.800 0.002 0.000 2.312 46 Q HA 0.375 4.715 4.340 -0.000 0.000 0.236 46 Q C 0.367 176.371 176.000 0.008 0.000 0.965 46 Q CA -0.616 55.189 55.803 0.003 0.000 0.894 46 Q CB 1.146 29.884 28.738 -0.001 0.000 1.225 46 Q HN 0.182 nan 8.270 nan 0.000 0.478 47 L N 3.161 124.390 121.223 0.009 0.000 2.302 47 L HA 0.340 4.680 4.340 -0.000 0.000 0.285 47 L C -0.822 176.058 176.870 0.016 0.000 1.090 47 L CA 0.661 55.508 54.840 0.012 0.000 0.866 47 L CB -0.525 41.540 42.059 0.009 0.000 1.244 47 L HN 0.581 nan 8.230 nan 0.000 0.435 48 M N 3.463 123.077 119.600 0.023 0.000 2.667 48 M HA 0.853 5.333 4.480 -0.000 0.000 0.286 48 M C -0.816 175.512 176.300 0.045 0.000 1.270 48 M CA -0.760 54.561 55.300 0.035 0.000 0.826 48 M CB 2.348 34.977 32.600 0.050 0.000 1.743 48 M HN 0.464 nan 8.290 nan 0.000 0.460 49 A N 1.141 123.996 122.820 0.057 0.000 2.520 49 A HA 0.857 5.176 4.320 -0.000 0.000 0.298 49 A C -2.256 175.394 177.584 0.110 0.000 1.051 49 A CA -0.452 51.629 52.037 0.073 0.000 0.690 49 A CB 1.534 20.558 19.000 0.040 0.000 1.281 49 A HN 0.695 nan 8.150 nan 0.000 0.402 50 F N 1.706 121.635 119.950 -0.036 0.000 2.539 50 F HA 0.557 5.084 4.527 0.000 0.000 0.328 50 F C 0.990 176.764 175.800 -0.044 0.000 1.148 50 F CA 0.290 58.254 58.000 -0.060 0.000 0.940 50 F CB 1.904 40.835 39.000 -0.114 0.000 1.194 50 F HN 1.553 nan 8.300 nan 0.000 0.438 51 G N 3.391 112.223 108.800 0.053 0.000 2.249 51 G HA2 0.049 4.009 3.960 -0.000 0.000 0.273 51 G HA3 0.049 4.009 3.960 -0.000 0.000 0.273 51 G C 1.114 176.057 174.900 0.072 0.000 1.036 51 G CA 0.738 45.893 45.100 0.091 0.000 0.824 51 G HN 2.200 nan 8.290 nan 0.000 0.504 52 G N -2.046 106.781 108.800 0.044 0.000 2.205 52 G HA2 0.053 4.012 3.960 -0.000 0.000 0.261 52 G HA3 0.053 4.012 3.960 -0.000 0.000 0.261 52 G C 0.704 175.632 174.900 0.047 0.000 0.980 52 G CA 1.602 46.724 45.100 0.037 0.000 0.632 52 G HN 2.447 nan 8.290 nan 0.000 0.533 53 S N -1.180 114.564 115.700 0.074 0.000 2.607 53 S HA 0.745 5.215 4.470 -0.000 0.000 0.303 53 S C 0.928 175.563 174.600 0.059 0.000 1.086 53 S CA 0.737 58.970 58.200 0.055 0.000 0.995 53 S CB 2.061 65.287 63.200 0.045 0.000 1.084 53 S HN 0.476 nan 8.310 nan 0.000 0.507 54 S N 1.377 117.098 115.700 0.034 0.000 2.605 54 S HA 0.211 4.680 4.470 -0.000 0.000 0.217 54 S C 0.404 175.010 174.600 0.010 0.000 0.958 54 S CA -0.259 57.956 58.200 0.025 0.000 0.919 54 S CB -0.238 62.971 63.200 0.016 0.000 0.780 54 S HN 0.636 nan 8.310 nan 0.000 0.507 55 E N 2.425 122.625 120.200 0.000 0.000 2.410 55 E HA 0.174 4.524 4.350 -0.000 0.000 0.255 55 E C -2.517 174.063 176.600 -0.034 0.000 1.194 55 E CA -2.113 54.274 56.400 -0.022 0.000 0.955 55 E CB -0.164 29.515 29.700 -0.035 0.000 0.988 55 E HN 0.032 nan 8.360 nan 0.000 0.461 56 P HA -0.075 nan 4.420 nan 0.000 0.263 56 P C -0.471 176.769 177.300 -0.100 0.000 1.175 56 P CA 0.361 63.426 63.100 -0.059 0.000 0.761 56 P CB 0.225 31.888 31.700 -0.062 0.000 0.794 57 C N 0.978 120.231 119.300 -0.079 0.000 3.295 57 C HA 0.940 5.400 4.460 -0.000 0.000 0.341 57 C C -1.288 173.683 174.990 -0.032 0.000 1.418 57 C CA -0.868 58.076 59.018 -0.123 0.000 1.240 57 C CB 1.190 28.879 27.740 -0.085 0.000 1.562 57 C HN 0.692 nan 8.230 nan 0.000 0.457 58 A N 0.671 123.485 122.820 -0.011 0.000 2.574 58 A HA 0.835 5.155 4.320 -0.000 0.000 0.297 58 A C -1.697 175.950 177.584 0.105 0.000 1.062 58 A CA -0.503 51.559 52.037 0.042 0.000 0.686 58 A CB 1.081 20.102 19.000 0.034 0.000 1.285 58 A HN 1.181 nan 8.150 nan 0.000 0.403 59 L N 1.247 122.524 121.223 0.090 0.000 2.349 59 L HA 0.568 4.907 4.340 -0.000 0.000 0.278 59 L C -0.805 176.078 176.870 0.022 0.000 0.996 59 L CA -0.520 54.388 54.840 0.114 0.000 0.825 59 L CB 1.502 43.626 42.059 0.108 0.000 1.243 59 L HN 0.790 nan 8.230 nan 0.000 0.412 60 C N 0.936 120.249 119.300 0.021 0.000 2.719 60 C HA 0.806 5.265 4.460 -0.000 0.000 0.327 60 C C 0.237 175.184 174.990 -0.072 0.000 1.238 60 C CA -0.674 58.288 59.018 -0.093 0.000 1.727 60 C CB 2.073 29.793 27.740 -0.033 0.000 2.256 60 C HN 0.781 nan 8.230 nan 0.000 0.489 61 S N 0.412 116.045 115.700 -0.111 0.000 2.541 61 S HA 0.768 5.237 4.470 -0.000 0.000 0.280 61 S C -1.550 173.113 174.600 0.106 0.000 1.112 61 S CA -0.349 57.861 58.200 0.016 0.000 0.925 61 S CB 1.533 64.858 63.200 0.208 0.000 1.067 61 S HN 0.621 nan 8.310 nan 0.000 0.479 62 L N 4.139 125.388 121.223 0.044 0.000 2.372 62 L HA 0.622 4.962 4.340 -0.000 0.000 0.274 62 L C -1.628 175.337 176.870 0.157 0.000 0.988 62 L CA -0.100 54.858 54.840 0.195 0.000 0.833 62 L CB 0.984 43.149 42.059 0.175 0.000 1.236 62 L HN 0.702 nan 8.230 nan 0.000 0.410 63 H N 2.639 121.835 119.070 0.209 0.000 2.469 63 H HA 0.865 5.420 4.556 -0.001 0.000 0.342 63 H C -0.655 174.737 175.328 0.107 0.000 1.115 63 H CA -0.414 55.753 56.048 0.197 0.000 1.204 63 H CB 1.956 31.798 29.762 0.134 0.000 1.492 63 H HN 0.593 nan 8.280 nan 0.000 0.499 64 S N 1.744 117.567 115.700 0.204 0.000 2.552 64 S HA 0.424 4.894 4.470 -0.000 0.000 0.272 64 S C -1.313 173.316 174.600 0.047 0.000 1.150 64 S CA -0.774 57.474 58.200 0.080 0.000 0.849 64 S CB 0.770 63.998 63.200 0.046 0.000 1.113 64 S HN 0.541 nan 8.310 nan 0.000 0.458 65 I N 3.941 124.485 120.570 -0.044 0.000 2.269 65 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 65 I C 1.014 177.101 176.117 -0.050 0.000 1.106 65 I CA 0.425 61.690 61.300 -0.059 0.000 1.248 65 I CB 0.047 37.956 38.000 -0.152 0.000 1.444 65 I HN 1.003 nan 8.210 nan 0.000 0.497 66 G N 5.432 114.230 108.800 -0.003 0.000 2.828 66 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.463 66 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.463 66 G C 0.328 175.242 174.900 0.023 0.000 1.394 66 G CA -0.382 44.719 45.100 0.001 0.000 0.862 66 G HN 0.672 nan 8.290 nan 0.000 0.540 67 K N -2.354 118.065 120.400 0.031 0.000 3.391 67 K HA -0.175 4.144 4.320 -0.000 0.000 0.307 67 K C 0.298 176.993 176.600 0.159 0.000 1.304 67 K CA 1.593 57.928 56.287 0.081 0.000 0.904 67 K CB -1.412 31.147 32.500 0.098 0.000 1.293 67 K HN 0.770 nan 8.250 nan 0.000 0.470 68 I N 0.753 121.379 120.570 0.092 0.000 2.406 68 I HA 0.639 4.809 4.170 -0.000 0.000 0.290 68 I C 0.836 176.938 176.117 -0.025 0.000 0.999 68 I CA -0.057 61.291 61.300 0.080 0.000 1.124 68 I CB 1.542 39.600 38.000 0.097 0.000 1.289 68 I HN 0.294 nan 8.210 nan 0.000 0.441 69 G N 3.064 111.796 108.800 -0.113 0.000 2.349 69 G HA2 0.423 4.383 3.960 -0.000 0.000 0.294 69 G HA3 0.423 4.383 3.960 -0.000 0.000 0.294 69 G C 0.399 175.188 174.900 -0.184 0.000 1.380 69 G CA -0.111 44.918 45.100 -0.119 0.000 0.811 69 G HN 0.752 nan 8.290 nan 0.000 0.519 70 G N 0.440 109.157 108.800 -0.138 0.000 2.875 70 G HA2 0.044 4.004 3.960 -0.000 0.000 0.220 70 G HA3 0.044 4.004 3.960 -0.000 0.000 0.220 70 G C 2.106 176.899 174.900 -0.179 0.000 1.293 70 G CA 3.350 48.368 45.100 -0.137 0.000 0.789 70 G HN 1.856 nan 8.290 nan 0.000 0.677 71 A N -0.661 122.059 122.820 -0.166 0.000 1.933 71 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 71 A C 2.385 179.798 177.584 -0.285 0.000 1.175 71 A CA 2.220 54.147 52.037 -0.185 0.000 0.628 71 A CB -0.459 18.457 19.000 -0.140 0.000 0.814 71 A HN 0.532 nan 8.150 nan 0.000 0.444 72 Q N -0.159 119.423 119.800 -0.363 0.000 2.050 72 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 72 Q C 1.871 177.317 176.000 -0.922 0.000 0.980 72 Q CA 1.886 57.306 55.803 -0.638 0.000 0.840 72 Q CB -0.155 28.257 28.738 -0.543 0.000 0.898 72 Q HN 0.680 nan 8.270 nan 0.000 0.424 73 N N 0.030 118.338 118.700 -0.652 0.000 2.149 73 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 73 N C 1.469 176.715 175.510 -0.440 0.000 1.019 73 N CA 1.118 53.727 53.050 -0.737 0.000 0.857 73 N CB -0.180 37.858 38.487 -0.749 0.000 0.997 73 N HN 0.175 nan 8.380 nan 0.000 0.426 74 R N 0.340 120.656 120.500 -0.306 0.000 2.081 74 R HA 0.012 4.351 4.340 -0.000 0.000 0.235 74 R C 2.049 178.261 176.300 -0.147 0.000 1.131 74 R CA 1.496 57.499 56.100 -0.162 0.000 0.960 74 R CB -0.048 30.174 30.300 -0.129 0.000 0.856 74 R HN 0.254 nan 8.270 nan 0.000 0.436 75 S N -0.205 115.343 115.700 -0.254 0.000 2.387 75 S HA -0.096 4.373 4.470 -0.000 0.000 0.226 75 S C 1.571 176.148 174.600 -0.039 0.000 1.026 75 S CA 0.787 58.888 58.200 -0.165 0.000 0.972 75 S CB -0.338 62.743 63.200 -0.197 0.000 0.814 75 S HN 0.271 nan 8.310 nan 0.000 0.477 76 Y N 2.837 123.110 120.300 -0.045 0.000 2.165 76 Y HA -0.097 4.453 4.550 -0.001 0.000 0.286 76 Y C 2.926 178.876 175.900 0.084 0.000 1.155 76 Y CA 0.279 58.389 58.100 0.018 0.000 1.164 76 Y CB -1.417 37.094 38.460 0.085 0.000 0.978 76 Y HN 0.179 nan 8.280 nan 0.000 0.513 77 S N -0.027 115.834 115.700 0.268 0.000 2.359 77 S HA -0.271 4.198 4.470 -0.000 0.000 0.223 77 S C 2.059 176.742 174.600 0.138 0.000 1.039 77 S CA 1.748 60.091 58.200 0.237 0.000 1.042 77 S CB -0.390 62.940 63.200 0.215 0.000 0.915 77 S HN 0.393 nan 8.310 nan 0.000 0.439 78 K N 0.696 121.148 120.400 0.086 0.000 2.020 78 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 78 K C 2.140 178.775 176.600 0.058 0.000 1.050 78 K CA 1.465 57.785 56.287 0.055 0.000 0.929 78 K CB -0.441 32.074 32.500 0.025 0.000 0.714 78 K HN 0.205 nan 8.250 nan 0.000 0.443 79 L N 1.363 122.625 121.223 0.064 0.000 1.989 79 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 79 L C 1.904 178.799 176.870 0.041 0.000 1.071 79 L CA 1.750 56.620 54.840 0.050 0.000 0.749 79 L CB -0.697 41.402 42.059 0.067 0.000 0.890 79 L HN 0.294 nan 8.230 nan 0.000 0.431 80 L N -1.607 119.647 121.223 0.051 0.000 2.056 80 L HA -0.244 4.096 4.340 -0.000 0.000 0.207 80 L C 2.653 179.580 176.870 0.095 0.000 1.078 80 L CA 1.359 56.219 54.840 0.034 0.000 0.749 80 L CB -0.794 41.273 42.059 0.013 0.000 0.901 80 L HN 0.367 nan 8.230 nan 0.000 0.433 81 C N 0.098 119.458 119.300 0.100 0.000 2.429 81 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 81 C C 2.932 177.961 174.990 0.066 0.000 1.262 81 C CA 0.809 59.878 59.018 0.085 0.000 1.733 81 C CB -1.496 26.287 27.740 0.072 0.000 2.010 81 C HN 0.716 nan 8.230 nan 0.000 0.483 82 G N 0.379 109.213 108.800 0.058 0.000 2.491 82 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 82 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 82 G C 1.552 176.488 174.900 0.060 0.000 1.180 82 G CA 0.890 46.018 45.100 0.047 0.000 0.774 82 G HN 0.513 nan 8.290 nan 0.000 0.562 83 L N -0.113 121.161 121.223 0.085 0.000 2.046 83 L HA 0.009 4.348 4.340 -0.000 0.000 0.208 83 L C 2.907 179.871 176.870 0.158 0.000 1.077 83 L CA 0.619 55.542 54.840 0.138 0.000 0.747 83 L CB -0.263 41.906 42.059 0.183 0.000 0.896 83 L HN 0.198 nan 8.230 nan 0.000 0.432 84 L N -1.042 120.274 121.223 0.156 0.000 2.093 84 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 84 L C 2.779 179.667 176.870 0.031 0.000 1.085 84 L CA 1.027 55.942 54.840 0.125 0.000 0.755 84 L CB -0.760 41.385 42.059 0.144 0.000 0.904 84 L HN 0.235 nan 8.230 nan 0.000 0.435 85 A N -0.299 122.536 122.820 0.025 0.000 1.873 85 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 85 A C 2.295 179.870 177.584 -0.015 0.000 1.186 85 A CA 1.614 53.647 52.037 -0.006 0.000 0.616 85 A CB -0.481 18.517 19.000 -0.003 0.000 0.823 85 A HN 0.410 nan 8.150 nan 0.000 0.442 86 E N -0.747 119.455 120.200 0.003 0.000 2.051 86 E HA -0.207 4.142 4.350 -0.000 0.000 0.192 86 E C 2.227 178.806 176.600 -0.034 0.000 0.991 86 E CA 1.102 57.500 56.400 -0.004 0.000 0.799 86 E CB -0.006 29.706 29.700 0.020 0.000 0.748 86 E HN 0.365 nan 8.360 nan 0.000 0.449 87 R N -0.404 120.058 120.500 -0.063 0.000 2.128 87 R HA 0.076 4.416 4.340 -0.000 0.000 0.211 87 R C 2.188 178.339 176.300 -0.247 0.000 1.067 87 R CA 0.523 56.511 56.100 -0.187 0.000 1.010 87 R CB -0.066 29.992 30.300 -0.404 0.000 0.922 87 R HN 0.256 nan 8.270 nan 0.000 0.457 88 L N 0.313 121.417 121.223 -0.199 0.000 2.693 88 L HA 0.285 4.624 4.340 -0.000 0.000 0.235 88 L C -0.024 176.785 176.870 -0.101 0.000 1.127 88 L CA -0.305 54.430 54.840 -0.175 0.000 0.914 88 L CB 0.253 42.211 42.059 -0.168 0.000 1.193 88 L HN -0.111 nan 8.230 nan 0.000 0.502 89 R N 0.695 121.148 120.500 -0.079 0.000 3.532 89 R HA -0.098 4.241 4.340 -0.000 0.000 0.284 89 R C -0.600 175.666 176.300 -0.058 0.000 1.140 89 R CA 0.614 56.678 56.100 -0.059 0.000 0.768 89 R CB -2.799 27.466 30.300 -0.057 0.000 1.252 89 R HN 0.346 nan 8.270 nan 0.000 0.454 90 I N -0.076 120.461 120.570 -0.055 0.000 2.392 90 I HA 0.213 4.383 4.170 -0.000 0.000 0.295 90 I C 1.086 177.158 176.117 -0.075 0.000 0.985 90 I CA -0.611 60.648 61.300 -0.068 0.000 1.221 90 I CB 1.856 39.818 38.000 -0.063 0.000 1.366 90 I HN 0.007 nan 8.210 nan 0.000 0.467 91 S N 6.673 122.309 115.700 -0.106 0.000 2.528 91 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 91 S C -1.409 173.110 174.600 -0.136 0.000 1.297 91 S CA -1.301 56.833 58.200 -0.109 0.000 1.052 91 S CB 0.862 63.988 63.200 -0.123 0.000 0.917 91 S HN 0.383 nan 8.310 nan 0.000 0.492 92 P HA -0.110 nan 4.420 nan 0.000 0.218 92 P C 0.732 177.968 177.300 -0.107 0.000 1.148 92 P CA 1.014 64.073 63.100 -0.068 0.000 0.822 92 P CB -0.136 31.552 31.700 -0.020 0.000 0.784 93 D N -1.009 119.310 120.400 -0.135 0.000 2.336 93 D HA -0.080 4.560 4.640 -0.000 0.000 0.229 93 D C 1.095 177.155 176.300 -0.400 0.000 1.061 93 D CA 0.198 54.108 54.000 -0.150 0.000 0.875 93 D CB -0.338 40.412 40.800 -0.083 0.000 0.904 93 D HN 0.181 nan 8.370 nan 0.000 0.525 94 R N 0.055 120.225 120.500 -0.551 0.000 2.613 94 R HA 0.296 4.636 4.340 -0.000 0.000 0.361 94 R C -0.754 174.979 176.300 -0.946 0.000 1.072 94 R CA -0.178 55.258 56.100 -1.107 0.000 1.089 94 R CB 1.471 31.316 30.300 -0.759 0.000 1.343 94 R HN -0.018 nan 8.270 nan 0.000 0.571 95 V N 0.988 120.587 119.914 -0.525 0.000 2.656 95 V HA 0.410 4.529 4.120 -0.000 0.000 0.307 95 V C -1.103 175.027 176.094 0.059 0.000 1.051 95 V CA -0.920 61.283 62.300 -0.161 0.000 0.893 95 V CB 2.075 33.879 31.823 -0.032 0.000 0.999 95 V HN 0.020 nan 8.190 nan 0.000 0.426 96 Y N 3.795 124.231 120.300 0.227 0.000 2.446 96 Y HA 0.726 5.276 4.550 -0.000 0.000 0.345 96 Y C -0.095 175.842 175.900 0.062 0.000 0.984 96 Y CA -1.722 56.480 58.100 0.170 0.000 1.058 96 Y CB 2.020 40.574 38.460 0.157 0.000 1.220 96 Y HN 0.442 nan 8.280 nan 0.000 0.455 97 I N 3.610 124.283 120.570 0.172 0.000 2.478 97 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 97 I C -0.917 174.999 176.117 -0.334 0.000 1.042 97 I CA -0.812 60.437 61.300 -0.085 0.000 1.067 97 I CB 1.483 39.391 38.000 -0.153 0.000 1.233 97 I HN 0.468 nan 8.210 nan 0.000 0.431 98 N N 5.533 124.018 118.700 -0.359 0.000 2.434 98 N HA 0.362 5.101 4.740 -0.000 0.000 0.272 98 N C -1.319 173.708 175.510 -0.804 0.000 1.040 98 N CA -0.244 52.502 53.050 -0.507 0.000 0.956 98 N CB 0.763 39.031 38.487 -0.365 0.000 1.108 98 N HN 0.307 nan 8.380 nan 0.000 0.481 99 Y N 1.760 121.774 120.300 -0.476 0.000 2.331 99 Y HA 0.371 4.921 4.550 -0.001 0.000 0.338 99 Y C -0.582 174.967 175.900 -0.585 0.000 0.992 99 Y CA -0.600 57.279 58.100 -0.370 0.000 1.121 99 Y CB 0.863 39.249 38.460 -0.123 0.000 1.184 99 Y HN 0.392 nan 8.280 nan 0.000 0.469 100 Y N 1.337 121.623 120.300 -0.023 0.000 2.326 100 Y HA 0.240 4.789 4.550 -0.001 0.000 0.329 100 Y C -0.482 175.436 175.900 0.030 0.000 0.973 100 Y CA -1.531 56.532 58.100 -0.062 0.000 1.162 100 Y CB 1.371 39.678 38.460 -0.255 0.000 1.147 100 Y HN 0.502 nan 8.280 nan 0.000 0.456 101 D N 4.350 124.862 120.400 0.187 0.000 2.441 101 D HA 0.190 4.830 4.640 -0.000 0.000 0.221 101 D C -0.538 175.845 176.300 0.138 0.000 1.156 101 D CA -0.181 53.899 54.000 0.133 0.000 0.896 101 D CB 0.469 41.320 40.800 0.085 0.000 1.028 101 D HN 0.290 nan 8.370 nan 0.000 0.509 102 M N 2.590 122.274 119.600 0.139 0.000 2.249 102 M HA 0.210 4.689 4.480 -0.000 0.000 0.351 102 M C 0.455 176.805 176.300 0.084 0.000 1.180 102 M CA -0.655 54.721 55.300 0.127 0.000 1.127 102 M CB 0.804 33.488 32.600 0.140 0.000 1.546 102 M HN 0.297 nan 8.290 nan 0.000 0.461 103 N N 1.364 120.115 118.700 0.084 0.000 2.514 103 N HA 0.281 5.020 4.740 -0.000 0.000 0.277 103 N C 0.612 176.176 175.510 0.089 0.000 1.126 103 N CA 0.165 53.258 53.050 0.071 0.000 0.978 103 N CB 1.341 39.868 38.487 0.065 0.000 1.106 103 N HN 0.716 nan 8.380 nan 0.000 0.461 104 A N 3.944 126.817 122.820 0.088 0.000 1.948 104 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 104 A C 1.860 179.544 177.584 0.167 0.000 1.177 104 A CA 2.043 54.168 52.037 0.145 0.000 0.636 104 A CB -0.878 18.205 19.000 0.138 0.000 0.815 104 A HN 0.792 nan 8.150 nan 0.000 0.449 105 A N -0.872 122.014 122.820 0.110 0.000 2.239 105 A HA 0.007 4.326 4.320 -0.000 0.000 0.209 105 A C 1.323 178.961 177.584 0.089 0.000 1.171 105 A CA 1.065 53.157 52.037 0.092 0.000 0.768 105 A CB -0.325 18.713 19.000 0.064 0.000 0.790 105 A HN 0.476 nan 8.150 nan 0.000 0.478 106 N N -0.579 118.184 118.700 0.105 0.000 2.214 106 N HA 0.182 4.921 4.740 -0.000 0.000 0.214 106 N C -0.789 174.791 175.510 0.117 0.000 1.132 106 N CA 0.302 53.408 53.050 0.092 0.000 0.856 106 N CB 1.120 39.652 38.487 0.075 0.000 1.020 106 N HN 0.129 nan 8.380 nan 0.000 0.509 107 V N 0.431 120.457 119.914 0.185 0.000 2.376 107 V HA 0.595 4.715 4.120 -0.000 0.000 0.287 107 V C 0.608 176.847 176.094 0.241 0.000 1.015 107 V CA -1.151 61.306 62.300 0.262 0.000 0.834 107 V CB 1.279 33.347 31.823 0.408 0.000 1.001 107 V HN 0.090 nan 8.190 nan 0.000 0.428 108 G N 3.342 112.233 108.800 0.152 0.000 2.395 108 G HA2 0.518 4.478 3.960 -0.000 0.000 0.283 108 G HA3 0.518 4.478 3.960 -0.000 0.000 0.283 108 G C -1.436 173.560 174.900 0.159 0.000 1.178 108 G CA -0.337 44.810 45.100 0.079 0.000 0.837 108 G HN 0.846 nan 8.290 nan 0.000 0.518 109 W N 3.056 124.240 121.300 -0.195 0.000 3.800 109 W HA 0.405 5.065 4.660 -0.001 0.000 0.299 109 W C -0.356 176.052 176.519 -0.184 0.000 1.231 109 W CA -0.952 56.293 57.345 -0.166 0.000 1.232 109 W CB 0.887 30.184 29.460 -0.272 0.000 1.291 109 W HN 0.712 nan 8.180 nan 0.000 0.514 110 N N 5.423 123.594 118.700 -0.882 0.000 2.669 110 N HA -0.294 4.445 4.740 -0.000 0.000 0.266 110 N C 0.289 175.513 175.510 -0.478 0.000 1.024 110 N CA 2.059 54.547 53.050 -0.935 0.000 0.766 110 N CB -0.968 36.425 38.487 -1.825 0.000 0.898 110 N HN 0.741 nan 8.380 nan 0.000 0.548 111 N N -2.572 115.957 118.700 -0.285 0.000 2.909 111 N HA -0.208 4.532 4.740 -0.000 0.000 0.242 111 N C -0.314 175.119 175.510 -0.129 0.000 0.975 111 N CA 1.389 54.331 53.050 -0.180 0.000 0.921 111 N CB -1.292 37.096 38.487 -0.164 0.000 1.112 111 N HN 0.616 nan 8.380 nan 0.000 0.581 112 S N -1.559 114.064 115.700 -0.128 0.000 2.873 112 S HA 0.650 5.120 4.470 -0.000 0.000 0.303 112 S C -0.891 173.658 174.600 -0.084 0.000 1.222 112 S CA 0.248 58.399 58.200 -0.081 0.000 0.923 112 S CB 1.595 64.756 63.200 -0.065 0.000 1.286 112 S HN 0.349 nan 8.310 nan 0.000 0.571 113 T N -0.878 113.630 114.554 -0.075 0.000 2.910 113 T HA 0.665 5.015 4.350 -0.000 0.000 0.287 113 T C -0.100 174.519 174.700 -0.135 0.000 1.050 113 T CA -0.439 61.614 62.100 -0.077 0.000 1.011 113 T CB 0.651 69.536 68.868 0.027 0.000 1.195 113 T HN 0.322 nan 8.240 nan 0.000 0.540 114 F N 0.971 120.981 119.950 0.101 0.000 2.811 114 F HA 0.475 5.002 4.527 -0.000 0.000 0.301 114 F C 1.884 177.706 175.800 0.037 0.000 1.151 114 F CA -0.076 57.960 58.000 0.060 0.000 1.412 114 F CB -0.689 38.315 39.000 0.006 0.000 1.113 114 F HN 0.818 nan 8.300 nan 0.000 0.579 115 A N 0.000 122.919 122.820 0.164 0.000 2.254 115 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 115 A CA 0.000 52.105 52.037 0.113 0.000 0.836 115 A CB 0.000 19.047 19.000 0.079 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486