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 2chs_1_F DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVL 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.306 176.300 0.009 0.000 1.140 2 M CA 0.000 55.304 55.300 0.007 0.000 0.988 2 M CB 0.000 32.605 32.600 0.008 0.000 1.302 3 I N 0.659 121.237 120.570 0.013 0.000 2.441 3 I HA 0.636 nan 4.170 nan 0.000 0.295 3 I C -1.189 174.942 176.117 0.024 0.000 0.994 3 I CA -0.414 60.896 61.300 0.017 0.000 1.144 3 I CB 1.943 39.952 38.000 0.014 0.000 1.314 3 I HN 0.009 8.227 8.210 0.013 0.000 0.445 4 R N 4.904 125.422 120.500 0.031 0.000 2.698 4 R HA 0.416 nan 4.340 nan 0.000 0.275 4 R C -1.262 175.073 176.300 0.058 0.000 1.001 4 R CA -1.688 54.438 56.100 0.044 0.000 0.896 4 R CB 4.801 35.126 30.300 0.041 0.000 1.218 4 R HN 0.407 8.695 8.270 0.030 0.000 0.462 5 G N 0.051 108.897 108.800 0.078 0.000 2.448 5 G HA2 0.643 nan 3.960 nan 0.000 0.285 5 G HA3 0.643 nan 3.960 nan 0.000 0.285 5 G C -1.612 173.379 174.900 0.151 0.000 1.176 5 G CA -1.081 44.074 45.100 0.092 0.000 0.852 5 G HN 0.242 8.579 8.290 0.078 0.000 0.530 6 I N 0.321 120.976 120.570 0.142 0.000 2.498 6 I HA 0.369 nan 4.170 nan 0.000 0.290 6 I C -1.371 174.861 176.117 0.191 0.000 1.032 6 I CA -0.717 60.702 61.300 0.198 0.000 1.073 6 I CB 3.069 41.110 38.000 0.069 0.000 1.251 6 I HN 0.578 8.850 8.210 0.103 0.000 0.426 7 R N 4.412 125.091 120.500 0.299 0.000 2.732 7 R HA 0.856 nan 4.340 nan 0.000 0.278 7 R C -1.175 175.063 176.300 -0.104 0.000 0.976 7 R CA -2.705 53.421 56.100 0.043 0.000 0.963 7 R CB 3.233 33.505 30.300 -0.047 0.000 1.150 7 R HN 0.572 9.262 8.270 0.699 0.000 0.478 8 G N -1.845 106.830 108.800 -0.209 0.000 2.684 8 G HA2 0.859 nan 3.960 nan 0.000 0.290 8 G HA3 0.859 nan 3.960 nan 0.000 0.290 8 G C -3.119 171.596 174.900 -0.307 0.000 1.425 8 G CA -0.313 44.564 45.100 -0.372 0.000 0.822 8 G HN 0.006 8.219 8.290 -0.129 0.000 0.482 9 A N -2.004 120.630 122.820 -0.310 0.000 2.577 9 A HA 0.864 nan 4.320 nan 0.000 0.297 9 A C -2.801 174.765 177.584 -0.030 0.000 1.060 9 A CA -0.087 51.896 52.037 -0.089 0.000 0.697 9 A CB 2.969 22.012 19.000 0.072 0.000 1.281 9 A HN 0.145 8.052 8.150 -0.405 0.000 0.402 10 T N -0.030 114.521 114.554 -0.005 0.000 2.754 10 T HA 0.647 nan 4.350 nan 0.000 0.296 10 T C -2.383 172.322 174.700 0.009 0.000 1.205 10 T CA -1.662 60.440 62.100 0.003 0.000 1.009 10 T CB 2.722 71.577 68.868 -0.021 0.000 1.368 10 T HN 0.048 8.285 8.240 -0.005 0.000 0.509 11 T N -2.393 112.165 114.554 0.006 0.000 2.906 11 T HA 0.792 nan 4.350 nan 0.000 0.295 11 T C -1.247 173.449 174.700 -0.007 0.000 1.075 11 T CA -2.092 60.009 62.100 0.001 0.000 1.005 11 T CB 3.043 71.916 68.868 0.007 0.000 1.136 11 T HN -0.202 8.041 8.240 0.004 0.000 0.498 12 V N -4.795 115.112 119.914 -0.012 0.000 2.715 12 V HA 0.646 nan 4.120 nan 0.000 0.310 12 V C -0.757 175.330 176.094 -0.012 0.000 1.054 12 V CA -2.653 59.638 62.300 -0.014 0.000 0.928 12 V CB 1.760 33.571 31.823 -0.021 0.000 1.007 12 V HN 0.181 8.363 8.190 -0.013 0.000 0.437 13 E N 2.406 122.600 120.200 -0.010 0.000 2.107 13 E HA -0.200 nan 4.350 nan 0.000 0.191 13 E C 0.046 176.641 176.600 -0.008 0.000 0.982 13 E CA 2.121 58.517 56.400 -0.008 0.000 0.809 13 E CB 0.812 30.509 29.700 -0.006 0.000 0.756 13 E HN 0.245 8.919 8.360 -0.010 -0.319 0.459 14 R N -4.717 115.777 120.500 -0.011 0.000 2.739 14 R HA 0.181 nan 4.340 nan 0.000 0.271 14 R C -1.976 174.315 176.300 -0.015 0.000 1.010 14 R CA -1.061 55.033 56.100 -0.010 0.000 0.897 14 R CB 3.249 33.545 30.300 -0.007 0.000 1.236 14 R HN -0.658 7.605 8.270 -0.013 0.000 0.466 15 D N 1.698 122.090 120.400 -0.013 0.000 2.631 15 D HA 0.020 nan 4.640 nan 0.000 0.227 15 D C -1.354 174.938 176.300 -0.013 0.000 1.146 15 D CA 0.075 54.064 54.000 -0.018 0.000 1.009 15 D CB -0.891 39.904 40.800 -0.010 0.000 1.057 15 D HN -0.011 8.355 8.370 -0.007 0.000 0.509 16 T N 1.354 115.898 114.554 -0.016 0.000 2.930 16 T HA 0.367 nan 4.350 nan 0.000 0.290 16 T C 0.081 174.771 174.700 -0.017 0.000 1.052 16 T CA -2.039 60.053 62.100 -0.013 0.000 1.017 16 T CB 2.723 71.585 68.868 -0.010 0.000 1.137 16 T HN -0.709 7.484 8.240 -0.019 0.036 0.511 17 E N 3.809 124.001 120.200 -0.014 0.000 2.072 17 E HA -0.318 nan 4.350 nan 0.000 0.191 17 E C 1.284 177.878 176.600 -0.011 0.000 0.985 17 E CA 3.926 60.319 56.400 -0.012 0.000 0.801 17 E CB -0.032 29.664 29.700 -0.007 0.000 0.750 17 E HN 0.519 8.872 8.360 -0.012 0.000 0.452 18 E N -2.071 118.123 120.200 -0.010 0.000 2.058 18 E HA -0.384 nan 4.350 nan 0.000 0.194 18 E C 2.266 178.858 176.600 -0.013 0.000 0.997 18 E CA 3.276 59.669 56.400 -0.010 0.000 0.801 18 E CB -0.230 29.464 29.700 -0.009 0.000 0.746 18 E HN -0.568 7.786 8.360 -0.009 0.000 0.450 19 E N -0.519 119.673 120.200 -0.014 0.000 2.031 19 E HA -0.254 nan 4.350 nan 0.000 0.193 19 E C 2.105 178.694 176.600 -0.019 0.000 0.994 19 E CA 2.640 59.031 56.400 -0.016 0.000 0.800 19 E CB -0.537 29.154 29.700 -0.015 0.000 0.752 19 E HN -0.340 8.012 8.360 -0.013 0.000 0.447 20 I N -0.481 120.076 120.570 -0.020 0.000 2.179 20 I HA -0.487 nan 4.170 nan 0.000 0.242 20 I C 2.100 178.206 176.117 -0.020 0.000 1.088 20 I CA 4.064 65.350 61.300 -0.022 0.000 1.357 20 I CB -0.051 37.933 38.000 -0.026 0.000 1.051 20 I HN -0.709 7.489 8.210 -0.020 0.000 0.409 21 L N -2.459 118.754 121.223 -0.016 0.000 2.141 21 L HA -0.419 nan 4.340 nan 0.000 0.209 21 L C 2.242 179.095 176.870 -0.028 0.000 1.094 21 L CA 3.041 57.870 54.840 -0.018 0.000 0.763 21 L CB -0.868 41.184 42.059 -0.012 0.000 0.908 21 L HN -0.043 8.179 8.230 -0.014 0.000 0.437 22 Q N 0.168 119.952 119.800 -0.026 0.000 2.020 22 Q HA -0.330 nan 4.340 nan 0.000 0.198 22 Q C 2.313 178.292 176.000 -0.035 0.000 0.974 22 Q CA 3.570 59.355 55.803 -0.030 0.000 0.829 22 Q CB -0.031 28.693 28.738 -0.023 0.000 0.894 22 Q HN -0.104 8.075 8.270 -0.021 0.079 0.433 23 K N -1.017 119.365 120.400 -0.030 0.000 2.063 23 K HA -0.301 nan 4.320 nan 0.000 0.208 23 K C 2.747 179.321 176.600 -0.042 0.000 1.048 23 K CA 2.596 58.864 56.287 -0.032 0.000 0.928 23 K CB -0.613 31.872 32.500 -0.025 0.000 0.713 23 K HN 0.069 8.304 8.250 -0.026 0.000 0.442 24 T N 2.620 117.148 114.554 -0.043 0.000 2.708 24 T HA -0.262 nan 4.350 nan 0.000 0.266 24 T C 1.711 176.363 174.700 -0.080 0.000 1.037 24 T CA 4.929 66.996 62.100 -0.055 0.000 1.146 24 T CB -0.594 68.248 68.868 -0.043 0.000 0.865 24 T HN -0.033 8.186 8.240 -0.036 0.000 0.435 25 K N 1.387 121.739 120.400 -0.080 0.000 2.103 25 K HA -0.480 nan 4.320 nan 0.000 0.207 25 K C 2.174 178.707 176.600 -0.111 0.000 1.048 25 K CA 3.474 59.697 56.287 -0.107 0.000 0.930 25 K CB -0.181 32.268 32.500 -0.084 0.000 0.716 25 K HN -0.134 8.078 8.250 -0.062 0.000 0.444 26 Q N -1.349 118.402 119.800 -0.081 0.000 2.079 26 Q HA -0.294 nan 4.340 nan 0.000 0.200 26 Q C 2.455 178.407 176.000 -0.080 0.000 0.974 26 Q CA 3.020 58.780 55.803 -0.071 0.000 0.840 26 Q CB 0.049 28.758 28.738 -0.049 0.000 0.898 26 Q HN -0.303 7.913 8.270 -0.067 0.013 0.430 27 L N 0.842 122.016 121.223 -0.081 0.000 2.012 27 L HA -0.310 nan 4.340 nan 0.000 0.210 27 L C 1.443 178.245 176.870 -0.113 0.000 1.073 27 L CA 3.309 58.097 54.840 -0.087 0.000 0.748 27 L CB -0.373 41.636 42.059 -0.084 0.000 0.891 27 L HN -0.399 7.786 8.230 -0.075 0.000 0.431 28 L N -2.866 118.269 121.223 -0.147 0.000 2.083 28 L HA -0.510 nan 4.340 nan 0.000 0.209 28 L C 2.317 179.053 176.870 -0.222 0.000 1.083 28 L CA 3.358 58.067 54.840 -0.218 0.000 0.752 28 L CB -0.675 41.196 42.059 -0.314 0.000 0.899 28 L HN 0.238 8.386 8.230 -0.137 0.000 0.433 29 E N -0.791 119.303 120.200 -0.175 0.000 2.106 29 E HA -0.371 nan 4.350 nan 0.000 0.192 29 E C 2.321 178.873 176.600 -0.079 0.000 0.984 29 E CA 3.332 59.652 56.400 -0.133 0.000 0.806 29 E CB -0.336 29.304 29.700 -0.101 0.000 0.750 29 E HN -0.126 8.057 8.360 -0.158 0.083 0.458 30 K N 0.277 120.636 120.400 -0.068 0.000 2.057 30 K HA -0.208 nan 4.320 nan 0.000 0.206 30 K C 2.211 178.790 176.600 -0.034 0.000 1.050 30 K CA 2.327 58.590 56.287 -0.040 0.000 0.935 30 K CB -0.523 31.953 32.500 -0.040 0.000 0.715 30 K HN -0.139 8.062 8.250 -0.080 0.000 0.439 31 I N -0.260 120.277 120.570 -0.055 0.000 2.163 31 I HA -0.530 nan 4.170 nan 0.000 0.243 31 I C 1.955 178.074 176.117 0.002 0.000 1.085 31 I CA 4.260 65.537 61.300 -0.039 0.000 1.347 31 I CB 0.005 37.970 38.000 -0.058 0.000 1.044 31 I HN -0.327 7.836 8.210 -0.078 0.000 0.408 32 I N -1.040 119.527 120.570 -0.004 0.000 2.179 32 I HA -0.656 nan 4.170 nan 0.000 0.242 32 I C 1.805 177.978 176.117 0.093 0.000 1.088 32 I CA 4.177 65.518 61.300 0.068 0.000 1.357 32 I CB -0.317 37.704 38.000 0.036 0.000 1.051 32 I HN -0.367 7.806 8.210 -0.062 0.000 0.409 33 E N -0.099 120.133 120.200 0.053 0.000 2.013 33 E HA -0.429 nan 4.350 nan 0.000 0.202 33 E C 2.959 179.643 176.600 0.141 0.000 1.018 33 E CA 3.553 59.995 56.400 0.070 0.000 0.834 33 E CB -0.154 29.564 29.700 0.030 0.000 0.770 33 E HN -0.133 8.235 8.360 0.015 0.000 0.459 34 E N -2.374 117.874 120.200 0.079 0.000 2.085 34 E HA -0.296 nan 4.350 nan 0.000 0.194 34 E C 1.909 178.531 176.600 0.036 0.000 0.994 34 E CA 2.458 58.890 56.400 0.053 0.000 0.801 34 E CB -0.216 29.486 29.700 0.003 0.000 0.743 34 E HN 0.011 8.397 8.360 0.043 0.000 0.453 35 N N -4.187 114.546 118.700 0.054 0.000 2.230 35 N HA 0.096 nan 4.740 nan 0.000 0.202 35 N C -0.778 174.803 175.510 0.117 0.000 1.119 35 N CA -0.257 52.801 53.050 0.013 0.000 0.851 35 N CB 1.516 40.004 38.487 0.002 0.000 0.990 35 N HN -0.485 7.919 8.380 0.070 0.017 0.497 36 H N -5.095 113.993 119.070 0.029 0.000 2.741 36 H HA -0.319 nan 4.556 nan 0.000 0.305 36 H C -0.987 174.379 175.328 0.063 0.000 1.169 36 H CA 0.340 56.413 56.048 0.042 0.000 1.144 36 H CB -2.239 27.538 29.762 0.025 0.000 1.397 36 H HN -0.287 8.152 8.280 0.351 0.052 0.409 37 T N 0.674 115.349 114.554 0.202 0.000 2.834 37 T HA -0.052 nan 4.350 nan 0.000 0.298 37 T C -0.298 174.519 174.700 0.194 0.000 0.966 37 T CA 0.878 63.096 62.100 0.196 0.000 1.141 37 T CB 0.147 69.182 68.868 0.278 0.000 0.905 37 T HN -0.546 7.803 8.240 0.199 0.010 0.535 38 K N 5.533 125.977 120.400 0.073 0.000 2.130 38 K HA 0.504 nan 4.320 nan 0.000 0.268 38 K C 0.403 176.870 176.600 -0.223 0.000 0.983 38 K CA -3.616 52.660 56.287 -0.019 0.000 0.893 38 K CB -0.630 31.847 32.500 -0.039 0.000 1.066 38 K HN 0.038 8.319 8.250 0.051 0.000 0.450 39 P HA -0.239 nan 4.420 nan 0.000 0.215 39 P C 1.096 178.063 177.300 -0.555 0.000 1.153 39 P CA 2.629 65.056 63.100 -1.121 0.000 0.853 39 P CB -0.040 30.848 31.700 -1.354 0.000 0.788 40 E N -2.828 117.184 120.200 -0.314 0.000 2.463 40 E HA -0.200 nan 4.350 nan 0.000 0.201 40 E C 0.662 177.183 176.600 -0.132 0.000 1.045 40 E CA 2.037 58.328 56.400 -0.183 0.000 0.872 40 E CB -1.514 28.109 29.700 -0.128 0.000 0.797 40 E HN 0.491 8.677 8.360 -0.291 0.000 0.538 41 D N -0.756 119.569 120.400 -0.125 0.000 2.349 41 D HA 0.152 nan 4.640 nan 0.000 0.214 41 D C -1.175 175.098 176.300 -0.044 0.000 1.063 41 D CA 0.333 54.296 54.000 -0.062 0.000 0.847 41 D CB 0.977 41.759 40.800 -0.030 0.000 0.933 41 D HN -0.297 7.801 8.370 -0.170 0.170 0.513 42 V N 1.298 121.164 119.914 -0.079 0.000 2.389 42 V HA 0.036 nan 4.120 nan 0.000 0.264 42 V C 0.835 176.920 176.094 -0.015 0.000 1.049 42 V CA 0.848 63.134 62.300 -0.023 0.000 0.932 42 V CB -0.590 31.212 31.823 -0.034 0.000 1.011 42 V HN -0.519 7.506 8.190 -0.151 0.074 0.475 43 V N 8.768 128.687 119.914 0.009 0.000 2.295 43 V HA -0.185 nan 4.120 nan 0.000 0.246 43 V C -0.072 176.033 176.094 0.019 0.000 1.049 43 V CA 2.645 64.950 62.300 0.008 0.000 1.024 43 V CB 0.378 32.209 31.823 0.014 0.000 0.648 43 V HN 0.929 9.035 8.190 0.019 0.095 0.447 44 Q N -8.439 111.384 119.800 0.039 0.000 2.829 44 Q HA 0.309 nan 4.340 nan 0.000 0.296 44 Q C -2.698 173.343 176.000 0.068 0.000 0.893 44 Q CA -0.708 55.124 55.803 0.049 0.000 0.772 44 Q CB 2.972 31.730 28.738 0.033 0.000 1.489 44 Q HN -0.815 7.483 8.270 0.047 0.000 0.420 45 M N 0.141 119.783 119.600 0.070 0.000 2.446 45 M HA 0.727 nan 4.480 nan 0.000 0.294 45 M C -2.404 173.924 176.300 0.046 0.000 1.158 45 M CA -0.700 54.643 55.300 0.071 0.000 0.899 45 M CB 4.269 36.931 32.600 0.103 0.000 1.687 45 M HN 0.037 8.364 8.290 0.060 0.000 0.455 46 L N 3.238 124.484 121.223 0.039 0.000 2.341 46 L HA 0.766 nan 4.340 nan 0.000 0.278 46 L C -1.800 175.086 176.870 0.028 0.000 1.005 46 L CA -0.997 53.861 54.840 0.030 0.000 0.818 46 L CB 2.244 44.319 42.059 0.027 0.000 1.259 46 L HN 0.650 8.905 8.230 0.041 0.000 0.418 47 L N 3.168 124.410 121.223 0.030 0.000 2.346 47 L HA 0.691 nan 4.340 nan 0.000 0.276 47 L C -1.631 175.262 176.870 0.038 0.000 1.006 47 L CA -0.905 53.953 54.840 0.029 0.000 0.817 47 L CB 2.569 44.648 42.059 0.034 0.000 1.272 47 L HN 0.484 8.734 8.230 0.033 0.000 0.421 48 S N 1.144 116.861 115.700 0.028 0.000 2.600 48 S HA 0.878 nan 4.470 nan 0.000 0.300 48 S C -1.857 172.752 174.600 0.015 0.000 1.087 48 S CA -1.963 56.254 58.200 0.028 0.000 0.965 48 S CB 3.149 66.362 63.200 0.022 0.000 1.089 48 S HN 0.851 9.172 8.310 0.018 0.000 0.496 49 A N -0.950 121.872 122.820 0.005 0.000 2.488 49 A HA 0.665 nan 4.320 nan 0.000 0.298 49 A C -1.055 176.507 177.584 -0.036 0.000 1.044 49 A CA -0.782 51.241 52.037 -0.024 0.000 0.693 49 A CB 3.100 22.072 19.000 -0.047 0.000 1.272 49 A HN -0.070 8.087 8.150 0.011 0.000 0.402 50 T N -0.373 114.158 114.554 -0.040 0.000 2.855 50 T HA 0.019 nan 4.350 nan 0.000 0.322 50 T C -0.863 173.790 174.700 -0.078 0.000 1.088 50 T CA -0.777 61.299 62.100 -0.041 0.000 1.104 50 T CB -1.237 67.613 68.868 -0.031 0.000 0.996 50 T HN 0.195 8.416 8.240 -0.032 0.000 0.549 51 P HA 0.013 nan 4.420 nan 0.000 0.239 51 P C -0.743 176.499 177.300 -0.097 0.000 1.184 51 P CA 1.366 64.438 63.100 -0.046 0.000 0.760 51 P CB -0.271 31.444 31.700 0.024 0.000 0.884 52 D N -5.282 115.043 120.400 -0.126 0.000 2.340 52 D HA -0.118 nan 4.640 nan 0.000 0.220 52 D C -0.732 175.378 176.300 -0.316 0.000 1.039 52 D CA -0.186 53.747 54.000 -0.112 0.000 0.866 52 D CB -0.906 39.872 40.800 -0.036 0.000 0.913 52 D HN 0.177 8.414 8.370 -0.096 0.075 0.523 53 L N -0.168 120.738 121.223 -0.528 0.000 2.319 53 L HA 0.212 nan 4.340 nan 0.000 0.281 53 L C -0.543 175.943 176.870 -0.639 0.000 1.005 53 L CA -0.646 53.941 54.840 -0.422 0.000 0.828 53 L CB 1.585 43.513 42.059 -0.218 0.000 1.227 53 L HN -0.593 7.285 8.230 -0.498 0.053 0.415 54 H N 4.307 123.324 119.070 -0.088 0.000 3.540 54 H HA 0.143 nan 4.556 nan 0.000 0.259 54 H C 0.418 175.659 175.328 -0.146 0.000 1.197 54 H CA 0.215 56.187 56.048 -0.127 0.000 1.136 54 H CB 1.257 30.962 29.762 -0.094 0.000 1.605 54 H HN 0.245 8.917 8.280 -0.158 -0.486 0.657 55 A N 0.916 123.707 122.820 -0.048 0.000 2.021 55 A HA -0.034 nan 4.320 nan 0.000 0.216 55 A C -0.961 176.575 177.584 -0.081 0.000 1.163 55 A CA 1.412 53.420 52.037 -0.048 0.000 0.676 55 A CB 1.088 20.070 19.000 -0.030 0.000 0.818 55 A HN -0.368 7.928 8.150 -0.072 -0.190 0.453 56 V N -3.317 116.523 119.914 -0.123 0.000 3.225 56 V HA 0.282 nan 4.120 nan 0.000 0.293 56 V C -1.771 174.237 176.094 -0.142 0.000 1.405 56 V CA -1.118 61.120 62.300 -0.102 0.000 1.038 56 V CB 3.026 34.837 31.823 -0.019 0.000 1.123 56 V HN -0.571 7.533 8.190 -0.143 0.000 0.447 57 F N 4.245 124.195 119.950 0.001 0.000 2.467 57 F HA 0.404 nan 4.527 nan 0.000 0.362 57 F C -0.849 174.945 175.800 -0.010 0.000 1.090 57 F CA -1.692 56.306 58.000 -0.003 0.000 1.202 57 F CB 0.260 39.262 39.000 0.003 0.000 1.113 57 F HN 0.151 8.554 8.300 0.172 0.000 0.541 58 P HA -0.345 nan 4.420 nan 0.000 0.217 58 P C 0.219 177.562 177.300 0.071 0.000 1.151 58 P CA 2.405 65.551 63.100 0.076 0.000 0.849 58 P CB -0.089 31.642 31.700 0.052 0.000 0.787 59 A N -3.474 119.406 122.820 0.100 0.000 2.042 59 A HA -0.324 nan 4.320 nan 0.000 0.222 59 A C 2.118 179.727 177.584 0.043 0.000 1.167 59 A CA 2.831 54.900 52.037 0.053 0.000 0.649 59 A CB -0.865 18.146 19.000 0.019 0.000 0.809 59 A HN -0.325 7.900 8.150 0.152 0.016 0.457 60 K N -1.106 119.335 120.400 0.069 0.000 2.147 60 K HA -0.290 nan 4.320 nan 0.000 0.205 60 K C 2.030 178.640 176.600 0.017 0.000 1.049 60 K CA 2.628 58.944 56.287 0.049 0.000 0.936 60 K CB -0.059 32.484 32.500 0.072 0.000 0.722 60 K HN -0.316 7.843 8.250 0.113 0.158 0.446 61 A N -1.764 121.058 122.820 0.003 0.000 2.067 61 A HA -0.111 nan 4.320 nan 0.000 0.219 61 A C 2.447 180.000 177.584 -0.052 0.000 1.158 61 A CA 2.567 54.587 52.037 -0.029 0.000 0.661 61 A CB -0.602 18.371 19.000 -0.046 0.000 0.801 61 A HN -0.210 7.934 8.150 0.012 0.014 0.452 62 V N -0.940 118.954 119.914 -0.034 0.000 2.343 62 V HA -0.377 nan 4.120 nan 0.000 0.247 62 V C 1.725 177.831 176.094 0.019 0.000 1.051 62 V CA 3.944 66.226 62.300 -0.031 0.000 1.036 62 V CB -0.516 31.333 31.823 0.043 0.000 0.654 62 V HN -0.345 7.679 8.190 -0.010 0.160 0.451 63 R N -2.134 118.380 120.500 0.023 0.000 2.423 63 R HA -0.061 nan 4.340 nan 0.000 0.248 63 R C 0.389 176.693 176.300 0.006 0.000 1.019 63 R CA 0.905 57.019 56.100 0.024 0.000 1.119 63 R CB -1.226 29.076 30.300 0.003 0.000 1.176 63 R HN -0.456 7.812 8.270 0.013 0.010 0.526 64 E N -1.504 118.690 120.200 -0.010 0.000 2.538 64 E HA 0.056 nan 4.350 nan 0.000 0.207 64 E C -0.833 175.750 176.600 -0.027 0.000 1.002 64 E CA -0.001 56.388 56.400 -0.019 0.000 0.952 64 E CB 0.886 30.568 29.700 -0.031 0.000 1.031 64 E HN -0.430 7.706 8.360 -0.025 0.209 0.476 65 L N 0.851 122.062 121.223 -0.020 0.000 2.307 65 L HA 0.252 nan 4.340 nan 0.000 0.284 65 L C -0.365 176.598 176.870 0.155 0.000 1.023 65 L CA -1.008 53.821 54.840 -0.020 0.000 0.810 65 L CB 1.893 43.776 42.059 -0.293 0.000 1.231 65 L HN -0.433 7.740 8.230 0.004 0.060 0.423 66 S N 4.277 120.067 115.700 0.151 0.000 2.509 66 S HA -0.112 nan 4.470 nan 0.000 0.287 66 S C 0.372 175.115 174.600 0.238 0.000 1.248 66 S CA 2.128 60.421 58.200 0.154 0.000 1.089 66 S CB -0.136 63.122 63.200 0.097 0.000 0.900 66 S HN 0.647 9.016 8.310 0.098 0.000 0.496 67 G N 2.679 111.566 108.800 0.145 0.000 2.176 67 G HA2 -0.239 nan 3.960 nan 0.000 0.232 67 G HA3 -0.239 nan 3.960 nan 0.000 0.232 67 G C 0.319 175.178 174.900 -0.069 0.000 0.986 67 G CA -0.034 45.094 45.100 0.047 0.000 0.643 67 G HN 0.182 8.530 8.290 0.097 0.000 0.522 68 W N 0.317 121.600 121.300 -0.029 0.000 3.278 68 W HA 0.168 nan 4.660 nan 0.000 0.308 68 W C 0.629 177.099 176.519 -0.081 0.000 1.253 68 W CA -0.038 57.291 57.345 -0.027 0.000 1.759 68 W CB 0.141 29.588 29.460 -0.021 0.000 1.093 68 W HN -0.539 7.808 8.180 0.392 0.068 0.648 69 Q N 0.422 120.179 119.800 -0.072 0.000 2.488 69 Q HA -0.280 nan 4.340 nan 0.000 0.211 69 Q C 0.381 176.162 176.000 -0.366 0.000 0.967 69 Q CA 2.396 58.057 55.803 -0.237 0.000 0.926 69 Q CB -1.361 27.151 28.738 -0.377 0.000 0.992 69 Q HN 0.399 8.575 8.270 -0.078 0.047 0.506 70 Y N -2.152 118.145 120.300 -0.004 0.000 2.467 70 Y HA 0.099 nan 4.550 nan 0.000 0.250 70 Y C -0.337 175.545 175.900 -0.030 0.000 1.155 70 Y CA -0.710 57.374 58.100 -0.026 0.000 1.249 70 Y CB 0.360 38.788 38.460 -0.053 0.000 1.146 70 Y HN -0.358 7.805 8.280 -0.085 0.066 0.524 71 V N 3.955 123.925 119.914 0.092 0.000 2.470 71 V HA 0.123 nan 4.120 nan 0.000 0.276 71 V C -1.715 174.431 176.094 0.087 0.000 1.040 71 V CA -2.042 60.300 62.300 0.070 0.000 1.008 71 V CB -0.625 31.258 31.823 0.100 0.000 0.990 71 V HN -0.551 7.685 8.190 0.077 0.000 0.477 72 P HA 0.161 nan 4.420 nan 0.000 0.276 72 P C -1.756 175.574 177.300 0.049 0.000 1.243 72 P CA -0.071 63.057 63.100 0.047 0.000 0.768 72 P CB 0.207 31.926 31.700 0.033 0.000 0.856 73 V N -5.103 114.832 119.914 0.033 0.000 2.876 73 V HA 0.683 nan 4.120 nan 0.000 0.312 73 V C -1.304 174.784 176.094 -0.010 0.000 1.085 73 V CA -2.438 59.880 62.300 0.029 0.000 0.945 73 V CB 3.138 34.987 31.823 0.043 0.000 1.017 73 V HN -0.029 8.173 8.190 0.019 0.000 0.428 74 T N 3.399 117.946 114.554 -0.012 0.000 2.843 74 T HA 0.438 nan 4.350 nan 0.000 0.302 74 T C -2.214 172.480 174.700 -0.009 0.000 1.232 74 T CA -0.414 61.659 62.100 -0.044 0.000 1.009 74 T CB 2.488 71.329 68.868 -0.043 0.000 1.254 74 T HN 0.191 8.435 8.240 0.008 0.000 0.504 75 C N 2.691 121.988 119.300 -0.004 0.000 2.595 75 C HA 0.896 nan 4.460 nan 0.000 0.338 75 C C -1.118 173.918 174.990 0.077 0.000 1.219 75 C CA -1.703 57.357 59.018 0.069 0.000 1.811 75 C CB 2.520 30.372 27.740 0.186 0.000 2.313 75 C HN 0.312 8.509 8.230 -0.055 0.000 0.499 76 M N -1.591 118.057 119.600 0.080 0.000 2.569 76 M HA 0.443 nan 4.480 nan 0.000 0.279 76 M C -2.574 173.762 176.300 0.061 0.000 1.253 76 M CA -0.960 54.379 55.300 0.065 0.000 0.867 76 M CB 2.665 35.290 32.600 0.042 0.000 1.727 76 M HN 0.674 9.012 8.290 0.079 0.000 0.467 77 Q N 0.337 120.169 119.800 0.052 0.000 2.274 77 Q HA 0.049 nan 4.340 nan 0.000 0.256 77 Q C -0.791 175.224 176.000 0.025 0.000 0.927 77 Q CA -0.384 55.441 55.803 0.035 0.000 0.939 77 Q CB 1.285 30.046 28.738 0.039 0.000 1.201 77 Q HN 0.088 8.390 8.270 0.053 0.000 0.426 78 E N 7.142 127.351 120.200 0.015 0.000 2.398 78 E HA -0.079 nan 4.350 nan 0.000 0.263 78 E C -0.674 175.933 176.600 0.012 0.000 1.046 78 E CA -0.328 56.080 56.400 0.013 0.000 0.908 78 E CB 1.212 30.918 29.700 0.009 0.000 0.963 78 E HN 0.056 8.421 8.360 0.008 0.000 0.431 79 M N 1.174 120.782 119.600 0.013 0.000 2.232 79 M HA -0.011 nan 4.480 nan 0.000 0.321 79 M C -0.819 175.487 176.300 0.010 0.000 1.101 79 M CA -0.030 55.277 55.300 0.012 0.000 1.181 79 M CB 1.083 33.690 32.600 0.012 0.000 1.432 79 M HN -0.295 8.004 8.290 0.014 0.000 0.457 80 D N 1.188 121.594 120.400 0.011 0.000 2.396 80 D HA 0.145 nan 4.640 nan 0.000 0.225 80 D C -0.872 175.433 176.300 0.008 0.000 1.121 80 D CA -0.460 53.546 54.000 0.009 0.000 0.853 80 D CB 0.138 40.945 40.800 0.012 0.000 1.043 80 D HN 0.010 8.387 8.370 0.012 0.000 0.500 81 V N 4.859 124.777 119.914 0.006 0.000 2.547 81 V HA 0.179 nan 4.120 nan 0.000 0.299 81 V C 0.412 176.508 176.094 0.003 0.000 1.040 81 V CA -0.945 61.358 62.300 0.004 0.000 0.913 81 V CB 3.028 34.853 31.823 0.003 0.000 0.992 81 V HN 0.083 8.277 8.190 0.005 0.000 0.449 82 T N 7.344 121.900 114.554 0.003 0.000 2.765 82 T HA -0.104 nan 4.350 nan 0.000 0.284 82 T C 0.850 175.550 174.700 0.000 0.000 0.946 82 T CA 2.021 64.122 62.100 0.002 0.000 1.185 82 T CB -0.956 67.913 68.868 0.001 0.000 0.887 82 T HN 0.567 8.808 8.240 0.003 0.000 0.532 83 G N 6.058 114.859 108.800 0.000 0.000 2.157 83 G HA2 -0.266 nan 3.960 nan 0.000 0.248 83 G HA3 -0.266 nan 3.960 nan 0.000 0.248 83 G C 0.006 174.906 174.900 -0.001 0.000 0.979 83 G CA -0.475 44.624 45.100 -0.001 0.000 0.650 83 G HN 0.130 8.420 8.290 0.001 0.000 0.529 84 G N 0.274 109.074 108.800 0.000 0.000 2.527 84 G HA2 -0.100 nan 3.960 nan 0.000 0.248 84 G HA3 -0.100 nan 3.960 nan 0.000 0.248 84 G C -0.448 174.453 174.900 0.002 0.000 1.231 84 G CA -0.670 44.431 45.100 0.001 0.000 0.838 84 G HN -0.390 7.766 8.290 0.001 0.135 0.570 85 L N 1.058 122.283 121.223 0.004 0.000 2.601 85 L HA -0.157 nan 4.340 nan 0.000 0.277 85 L C -0.537 176.334 176.870 0.003 0.000 1.219 85 L CA 0.368 55.211 54.840 0.005 0.000 0.915 85 L CB 0.750 42.816 42.059 0.013 0.000 1.160 85 L HN -0.003 8.230 8.230 0.005 0.000 0.494 86 K N 4.627 125.026 120.400 -0.000 0.000 2.090 86 K HA 0.117 nan 4.320 nan 0.000 0.250 86 K C -0.173 176.421 176.600 -0.009 0.000 1.004 86 K CA -1.534 54.749 56.287 -0.005 0.000 0.919 86 K CB 0.612 33.109 32.500 -0.005 0.000 1.045 86 K HN -0.074 8.177 8.250 0.001 0.000 0.471 87 K N -3.682 116.706 120.400 -0.021 0.000 3.071 87 K HA -0.473 nan 4.320 nan 0.000 0.262 87 K C -1.111 175.477 176.600 -0.021 0.000 0.977 87 K CA 0.671 56.940 56.287 -0.029 0.000 0.721 87 K CB -2.110 30.376 32.500 -0.023 0.000 1.293 87 K HN 0.126 8.736 8.250 -0.025 -0.375 0.475 88 C N -2.267 117.023 119.300 -0.016 0.000 2.329 88 C HA 0.675 nan 4.460 nan 0.000 0.329 88 C C -1.244 173.741 174.990 -0.008 0.000 1.275 88 C CA -1.941 57.075 59.018 -0.003 0.000 1.726 88 C CB 1.403 29.149 27.740 0.010 0.000 2.291 88 C HN -0.388 7.830 8.230 -0.021 0.000 0.514 89 I N 8.413 128.979 120.570 -0.008 0.000 2.339 89 I HA 0.509 nan 4.170 nan 0.000 0.290 89 I C -1.694 174.418 176.117 -0.008 0.000 0.994 89 I CA -0.624 60.670 61.300 -0.011 0.000 1.191 89 I CB 1.525 39.514 38.000 -0.017 0.000 1.343 89 I HN 0.314 8.521 8.210 -0.004 0.000 0.458 90 R N 5.883 126.381 120.500 -0.003 0.000 2.637 90 R HA 0.753 nan 4.340 nan 0.000 0.291 90 R C -2.219 174.074 176.300 -0.011 0.000 0.963 90 R CA -1.608 54.489 56.100 -0.006 0.000 0.901 90 R CB 2.955 33.263 30.300 0.014 0.000 1.160 90 R HN 0.544 8.701 8.270 0.002 0.114 0.457 91 V N 3.056 122.953 119.914 -0.028 0.000 2.680 91 V HA 0.791 nan 4.120 nan 0.000 0.309 91 V C -2.438 173.652 176.094 -0.006 0.000 1.052 91 V CA -2.613 59.677 62.300 -0.016 0.000 0.908 91 V CB 3.646 35.450 31.823 -0.032 0.000 1.001 91 V HN 0.325 8.485 8.190 -0.050 0.000 0.431 92 M N 9.443 129.052 119.600 0.015 0.000 2.053 92 M HA 0.622 nan 4.480 nan 0.000 0.297 92 M C -2.473 173.853 176.300 0.043 0.000 0.921 92 M CA -0.923 54.394 55.300 0.029 0.000 0.918 92 M CB 3.022 35.638 32.600 0.027 0.000 1.499 92 M HN 0.433 8.735 8.290 0.019 0.000 0.422 93 M N 7.511 127.145 119.600 0.056 0.000 2.336 93 M HA 0.645 nan 4.480 nan 0.000 0.342 93 M C -2.057 174.287 176.300 0.073 0.000 1.128 93 M CA -1.257 54.088 55.300 0.075 0.000 1.016 93 M CB 3.819 36.472 32.600 0.090 0.000 1.665 93 M HN 0.813 9.139 8.290 0.059 0.000 0.445 94 T N 7.812 122.407 114.554 0.068 0.000 2.758 94 T HA 0.678 nan 4.350 nan 0.000 0.285 94 T C -1.602 173.129 174.700 0.051 0.000 0.981 94 T CA -0.449 61.683 62.100 0.054 0.000 0.965 94 T CB 0.112 69.005 68.868 0.041 0.000 0.927 94 T HN 0.348 8.631 8.240 0.072 0.000 0.448 95 V N 0.656 120.598 119.914 0.045 0.000 2.962 95 V HA 0.836 nan 4.120 nan 0.000 0.313 95 V C -2.200 173.908 176.094 0.023 0.000 1.099 95 V CA -3.050 59.273 62.300 0.037 0.000 0.971 95 V CB 3.419 35.273 31.823 0.051 0.000 1.028 95 V HN 0.801 9.018 8.190 0.045 0.000 0.430 96 Q N 2.437 122.244 119.800 0.012 0.000 2.323 96 Q HA 0.350 nan 4.340 nan 0.000 0.257 96 Q C -1.274 174.732 176.000 0.009 0.000 1.022 96 Q CA 0.095 55.902 55.803 0.007 0.000 0.919 96 Q CB 0.908 29.644 28.738 -0.003 0.000 1.220 96 Q HN 0.208 8.482 8.270 0.008 0.000 0.427 97 T N 7.845 122.404 114.554 0.009 0.000 2.883 97 T HA 0.296 nan 4.350 nan 0.000 0.301 97 T C -1.346 173.355 174.700 0.002 0.000 1.158 97 T CA -1.150 60.954 62.100 0.006 0.000 1.007 97 T CB 1.759 70.629 68.868 0.004 0.000 1.186 97 T HN 0.621 8.867 8.240 0.009 0.000 0.499 98 D N 1.752 122.151 120.400 -0.001 0.000 2.327 98 D HA 0.107 nan 4.640 nan 0.000 0.205 98 D C 0.932 177.227 176.300 -0.008 0.000 0.989 98 D CA 0.817 54.815 54.000 -0.003 0.000 0.873 98 D CB 0.372 41.170 40.800 -0.003 0.000 0.955 98 D HN 0.221 8.590 8.370 -0.002 0.000 0.515 99 V N 3.459 123.364 119.914 -0.016 0.000 2.673 99 V HA -0.022 nan 4.120 nan 0.000 0.303 99 V C -1.948 174.137 176.094 -0.015 0.000 1.046 99 V CA -1.205 61.080 62.300 -0.025 0.000 1.126 99 V CB -0.512 31.285 31.823 -0.044 0.000 0.934 99 V HN -0.565 7.567 8.190 -0.015 0.049 0.487 100 P HA 0.138 nan 4.420 nan 0.000 0.274 100 P C 0.213 177.516 177.300 0.005 0.000 1.246 100 P CA -0.635 62.464 63.100 -0.001 0.000 0.795 100 P CB 0.965 32.664 31.700 -0.001 0.000 1.006 101 Q N 1.227 121.039 119.800 0.020 0.000 2.096 101 Q HA -0.359 nan 4.340 nan 0.000 0.204 101 Q C 1.780 177.814 176.000 0.056 0.000 0.982 101 Q CA 3.933 59.761 55.803 0.042 0.000 0.850 101 Q CB -0.219 28.547 28.738 0.047 0.000 0.901 101 Q HN 0.564 8.845 8.270 0.019 0.000 0.422 102 D N -5.257 115.167 120.400 0.040 0.000 2.371 102 D HA -0.170 nan 4.640 nan 0.000 0.221 102 D C 0.754 177.067 176.300 0.021 0.000 0.986 102 D CA 1.713 55.738 54.000 0.042 0.000 0.899 102 D CB -1.093 39.724 40.800 0.030 0.000 0.902 102 D HN 0.157 8.545 8.370 0.029 0.000 0.530 103 Q N -2.914 116.883 119.800 -0.005 0.000 2.217 103 Q HA 0.084 nan 4.340 nan 0.000 0.217 103 Q C -0.248 175.706 176.000 -0.077 0.000 0.844 103 Q CA -0.862 54.922 55.803 -0.031 0.000 0.957 103 Q CB 1.403 30.122 28.738 -0.033 0.000 1.127 103 Q HN -0.455 7.643 8.270 -0.005 0.169 0.503 104 I N 1.033 121.534 120.570 -0.115 0.000 2.692 104 I HA -0.106 nan 4.170 nan 0.000 0.284 104 I C -0.467 175.436 176.117 -0.357 0.000 1.159 104 I CA 0.338 61.488 61.300 -0.249 0.000 1.423 104 I CB -0.129 37.679 38.000 -0.320 0.000 1.380 104 I HN -0.829 7.284 8.210 -0.067 0.056 0.580 105 R N 6.303 126.623 120.500 -0.299 0.000 2.204 105 R HA 0.198 nan 4.340 nan 0.000 0.341 105 R C -1.319 174.842 176.300 -0.232 0.000 1.035 105 R CA -2.174 53.810 56.100 -0.193 0.000 0.887 105 R CB -0.145 30.100 30.300 -0.091 0.000 1.114 105 R HN 0.195 8.658 8.270 -0.242 -0.338 0.473 106 H N 2.750 121.840 119.070 0.033 0.000 2.487 106 H HA 0.301 nan 4.556 nan 0.000 0.333 106 H C -0.708 174.582 175.328 -0.062 0.000 1.114 106 H CA 0.086 56.128 56.048 -0.011 0.000 1.310 106 H CB 1.428 31.247 29.762 0.096 0.000 1.462 106 H HN 0.199 8.499 8.280 0.033 0.000 0.516 107 V N 4.468 124.270 119.914 -0.187 0.000 2.495 107 V HA 0.289 nan 4.120 nan 0.000 0.298 107 V C -1.760 174.031 176.094 -0.504 0.000 1.031 107 V CA -0.590 61.591 62.300 -0.198 0.000 0.871 107 V CB 2.095 33.844 31.823 -0.122 0.000 0.988 107 V HN 0.282 8.312 8.190 -0.266 0.000 0.432 108 Y N 4.202 124.518 120.300 0.027 0.000 2.346 108 Y HA 0.674 nan 4.550 nan 0.000 0.332 108 Y C -0.854 175.051 175.900 0.008 0.000 0.985 108 Y CA -0.949 57.160 58.100 0.016 0.000 1.112 108 Y CB 2.506 40.975 38.460 0.016 0.000 1.170 108 Y HN 0.045 8.401 8.280 0.126 0.000 0.447 109 L N 1.839 123.119 121.223 0.096 0.000 2.327 109 L HA 0.369 nan 4.340 nan 0.000 0.258 109 L C -0.347 176.554 176.870 0.051 0.000 1.024 109 L CA -1.276 53.597 54.840 0.056 0.000 0.825 109 L CB 3.020 45.086 42.059 0.013 0.000 1.386 109 L HN 0.766 9.041 8.230 0.076 0.000 0.417 110 E N -1.670 118.550 120.200 0.034 0.000 3.229 110 E HA -0.461 nan 4.350 nan 0.000 0.354 110 E C 1.508 178.126 176.600 0.031 0.000 1.487 110 E CA 2.404 58.819 56.400 0.024 0.000 1.617 110 E CB -1.411 28.297 29.700 0.014 0.000 1.768 110 E HN 0.363 8.741 8.360 0.030 0.000 0.497 111 K N -0.268 120.148 120.400 0.027 0.000 2.432 111 K HA -0.093 nan 4.320 nan 0.000 0.196 111 K C 1.785 178.408 176.600 0.039 0.000 1.038 111 K CA 1.036 57.338 56.287 0.025 0.000 0.986 111 K CB -0.200 32.310 32.500 0.016 0.000 0.782 111 K HN 0.103 8.366 8.250 0.021 0.000 0.485 112 A N -0.537 122.323 122.820 0.067 0.000 2.209 112 A HA -0.003 nan 4.320 nan 0.000 0.212 112 A C 1.545 179.201 177.584 0.120 0.000 1.158 112 A CA 1.947 54.053 52.037 0.114 0.000 0.742 112 A CB -0.690 18.423 19.000 0.188 0.000 0.790 112 A HN -0.393 7.745 8.150 0.063 0.050 0.472 113 V N -5.886 114.080 119.914 0.086 0.000 3.140 113 V HA -0.277 nan 4.120 nan 0.000 0.269 113 V C 0.909 176.987 176.094 -0.026 0.000 1.149 113 V CA 2.865 65.198 62.300 0.056 0.000 1.162 113 V CB -1.244 30.605 31.823 0.043 0.000 0.756 113 V HN -0.423 7.753 8.190 0.072 0.057 0.523 114 V N -0.870 119.021 119.914 -0.037 0.000 3.376 114 V HA 0.132 nan 4.120 nan 0.000 0.313 114 V C -0.028 175.999 176.094 -0.112 0.000 1.393 114 V CA 0.112 62.373 62.300 -0.066 0.000 1.125 114 V CB 0.405 32.208 31.823 -0.033 0.000 1.037 114 V HN -0.480 7.620 8.190 -0.007 0.086 0.440 115 L N 0.000 121.113 121.223 -0.183 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.703 54.840 -0.227 0.000 0.813 115 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 115 L HN 0.000 8.046 8.230 -0.202 0.063 0.502