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 1com_1_I 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 0.000 176.305 176.300 0.008 0.000 1.140 2 M CA 0.000 55.305 55.300 0.008 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 I N 1.898 122.475 120.570 0.011 0.000 2.406 3 I HA 0.636 nan 4.170 nan 0.000 0.290 3 I C -1.135 174.994 176.117 0.019 0.000 0.999 3 I CA -0.766 60.541 61.300 0.012 0.000 1.124 3 I CB 1.138 39.143 38.000 0.009 0.000 1.289 3 I HN 0.088 8.305 8.210 0.012 0.000 0.441 4 R N 5.942 126.457 120.500 0.024 0.000 2.686 4 R HA 0.454 nan 4.340 nan 0.000 0.286 4 R C -1.257 175.071 176.300 0.046 0.000 0.969 4 R CA -2.253 53.869 56.100 0.036 0.000 0.898 4 R CB 3.864 34.184 30.300 0.032 0.000 1.183 4 R HN 0.650 8.933 8.270 0.022 0.000 0.456 5 G N 0.143 108.983 108.800 0.066 0.000 2.448 5 G HA2 0.631 nan 3.960 nan 0.000 0.285 5 G HA3 0.631 nan 3.960 nan 0.000 0.285 5 G C -1.787 173.190 174.900 0.128 0.000 1.176 5 G CA -1.178 43.968 45.100 0.078 0.000 0.852 5 G HN 0.253 8.585 8.290 0.071 0.000 0.530 6 I N 0.140 120.778 120.570 0.113 0.000 2.545 6 I HA 0.397 nan 4.170 nan 0.000 0.292 6 I C -1.452 174.752 176.117 0.146 0.000 1.040 6 I CA -0.681 60.706 61.300 0.146 0.000 1.068 6 I CB 3.281 41.290 38.000 0.016 0.000 1.251 6 I HN 0.319 8.577 8.210 0.079 0.000 0.424 7 R N 3.543 124.193 120.500 0.250 0.000 2.787 7 R HA 0.879 nan 4.340 nan 0.000 0.271 7 R C -1.152 175.051 176.300 -0.160 0.000 0.993 7 R CA -2.741 53.360 56.100 0.001 0.000 0.993 7 R CB 3.657 33.906 30.300 -0.086 0.000 1.155 7 R HN 0.587 9.209 8.270 0.586 0.000 0.486 8 G N -2.548 106.084 108.800 -0.280 0.000 2.692 8 G HA2 0.818 nan 3.960 nan 0.000 0.291 8 G HA3 0.818 nan 3.960 nan 0.000 0.291 8 G C -3.164 171.511 174.900 -0.375 0.000 1.423 8 G CA -0.218 44.636 45.100 -0.410 0.000 0.843 8 G HN -0.212 7.959 8.290 -0.199 0.000 0.486 9 A N -1.435 121.183 122.820 -0.337 0.000 2.589 9 A HA 0.947 nan 4.320 nan 0.000 0.296 9 A C -2.706 174.862 177.584 -0.027 0.000 1.062 9 A CA -0.461 51.514 52.037 -0.104 0.000 0.686 9 A CB 3.165 22.194 19.000 0.048 0.000 1.282 9 A HN 0.062 7.979 8.150 -0.389 0.000 0.404 10 T N -0.498 114.054 114.554 -0.002 0.000 2.762 10 T HA 0.593 nan 4.350 nan 0.000 0.301 10 T C -2.573 172.134 174.700 0.012 0.000 1.299 10 T CA -1.159 60.946 62.100 0.009 0.000 1.005 10 T CB 2.868 71.728 68.868 -0.014 0.000 1.377 10 T HN 0.486 8.723 8.240 -0.005 0.000 0.504 11 T N -1.838 112.722 114.554 0.010 0.000 2.907 11 T HA 0.877 nan 4.350 nan 0.000 0.292 11 T C -1.302 173.397 174.700 -0.001 0.000 1.043 11 T CA -2.315 59.789 62.100 0.007 0.000 1.003 11 T CB 2.908 71.784 68.868 0.013 0.000 1.084 11 T HN -0.221 8.024 8.240 0.009 0.000 0.483 12 V N -4.091 115.820 119.914 -0.004 0.000 2.881 12 V HA 0.597 nan 4.120 nan 0.000 0.316 12 V C -0.533 175.559 176.094 -0.003 0.000 1.070 12 V CA -2.405 59.892 62.300 -0.006 0.000 0.976 12 V CB 1.623 33.440 31.823 -0.010 0.000 1.038 12 V HN -0.043 8.145 8.190 -0.004 0.000 0.446 13 E N 1.016 121.214 120.200 -0.003 0.000 2.318 13 E HA 0.042 nan 4.350 nan 0.000 0.193 13 E C -0.020 176.579 176.600 -0.001 0.000 0.998 13 E CA 0.864 57.263 56.400 -0.001 0.000 0.859 13 E CB 0.883 30.582 29.700 -0.001 0.000 0.812 13 E HN 0.090 8.728 8.360 -0.004 -0.280 0.492 14 R N -2.145 118.353 120.500 -0.003 0.000 2.698 14 R HA 0.171 nan 4.340 nan 0.000 0.275 14 R C -1.864 174.434 176.300 -0.003 0.000 1.001 14 R CA -1.112 54.987 56.100 -0.001 0.000 0.896 14 R CB 2.821 33.120 30.300 -0.002 0.000 1.218 14 R HN -0.899 7.486 8.270 -0.004 -0.118 0.462 15 D N 2.524 122.924 120.400 0.001 0.000 2.470 15 D HA -0.020 nan 4.640 nan 0.000 0.226 15 D C -0.894 175.405 176.300 -0.001 0.000 1.196 15 D CA 0.171 54.172 54.000 0.000 0.000 0.979 15 D CB -0.804 40.007 40.800 0.018 0.000 1.059 15 D HN 0.109 8.482 8.370 0.006 0.000 0.515 16 T N 0.502 115.052 114.554 -0.008 0.000 2.896 16 T HA 0.286 nan 4.350 nan 0.000 0.297 16 T C 0.297 174.989 174.700 -0.013 0.000 1.108 16 T CA -1.898 60.196 62.100 -0.009 0.000 1.004 16 T CB 3.214 72.078 68.868 -0.007 0.000 1.159 16 T HN -0.649 7.585 8.240 -0.011 0.000 0.499 17 E N 1.874 122.065 120.200 -0.014 0.000 2.051 17 E HA -0.384 nan 4.350 nan 0.000 0.192 17 E C 1.708 178.302 176.600 -0.010 0.000 0.991 17 E CA 3.738 60.130 56.400 -0.013 0.000 0.799 17 E CB 0.018 29.711 29.700 -0.011 0.000 0.748 17 E HN 0.372 8.725 8.360 -0.013 0.000 0.449 18 E N -1.248 118.946 120.200 -0.009 0.000 2.049 18 E HA -0.367 nan 4.350 nan 0.000 0.198 18 E C 2.366 178.959 176.600 -0.012 0.000 1.007 18 E CA 3.381 59.776 56.400 -0.010 0.000 0.809 18 E CB -0.436 29.259 29.700 -0.009 0.000 0.749 18 E HN 0.266 8.621 8.360 -0.009 0.000 0.450 19 E N -1.186 119.007 120.200 -0.011 0.000 2.072 19 E HA -0.255 nan 4.350 nan 0.000 0.191 19 E C 2.655 179.246 176.600 -0.014 0.000 0.985 19 E CA 2.776 59.168 56.400 -0.012 0.000 0.801 19 E CB 0.069 29.762 29.700 -0.010 0.000 0.750 19 E HN -0.797 7.557 8.360 -0.010 0.000 0.452 20 I N 0.418 120.980 120.570 -0.014 0.000 2.163 20 I HA -0.511 nan 4.170 nan 0.000 0.243 20 I C 2.077 178.185 176.117 -0.015 0.000 1.085 20 I CA 4.341 65.632 61.300 -0.015 0.000 1.347 20 I CB -0.085 37.906 38.000 -0.015 0.000 1.044 20 I HN -0.580 7.622 8.210 -0.014 0.000 0.408 21 L N -2.127 119.089 121.223 -0.013 0.000 2.056 21 L HA -0.451 nan 4.340 nan 0.000 0.207 21 L C 2.079 178.933 176.870 -0.026 0.000 1.078 21 L CA 3.313 58.144 54.840 -0.016 0.000 0.749 21 L CB -0.694 41.359 42.059 -0.011 0.000 0.901 21 L HN 0.199 8.423 8.230 -0.011 0.000 0.433 22 Q N -0.185 119.601 119.800 -0.024 0.000 2.050 22 Q HA -0.388 nan 4.340 nan 0.000 0.202 22 Q C 2.392 178.372 176.000 -0.033 0.000 0.980 22 Q CA 3.674 59.460 55.803 -0.028 0.000 0.840 22 Q CB -0.130 28.595 28.738 -0.021 0.000 0.898 22 Q HN 0.100 8.358 8.270 -0.019 0.000 0.424 23 K N -1.550 118.833 120.400 -0.028 0.000 2.097 23 K HA -0.214 nan 4.320 nan 0.000 0.205 23 K C 2.797 179.373 176.600 -0.040 0.000 1.050 23 K CA 2.394 58.664 56.287 -0.029 0.000 0.938 23 K CB -0.450 32.037 32.500 -0.021 0.000 0.718 23 K HN 0.103 8.339 8.250 -0.023 0.000 0.442 24 T N 3.192 117.722 114.554 -0.040 0.000 2.821 24 T HA -0.225 nan 4.350 nan 0.000 0.267 24 T C 1.492 176.145 174.700 -0.079 0.000 1.046 24 T CA 5.047 67.115 62.100 -0.052 0.000 1.139 24 T CB -0.567 68.278 68.868 -0.039 0.000 0.871 24 T HN 0.292 8.513 8.240 -0.032 0.000 0.454 25 K N 1.460 121.813 120.400 -0.079 0.000 2.026 25 K HA -0.432 nan 4.320 nan 0.000 0.208 25 K C 1.917 178.451 176.600 -0.111 0.000 1.048 25 K CA 3.534 59.757 56.287 -0.107 0.000 0.929 25 K CB -0.221 32.227 32.500 -0.087 0.000 0.713 25 K HN 0.014 8.228 8.250 -0.061 0.000 0.439 26 Q N -1.402 118.350 119.800 -0.079 0.000 2.096 26 Q HA -0.358 nan 4.340 nan 0.000 0.204 26 Q C 2.728 178.681 176.000 -0.078 0.000 0.982 26 Q CA 2.930 58.691 55.803 -0.070 0.000 0.850 26 Q CB -0.013 28.696 28.738 -0.048 0.000 0.901 26 Q HN -0.164 8.066 8.270 -0.066 0.000 0.422 27 L N 0.357 121.533 121.223 -0.080 0.000 1.961 27 L HA -0.303 nan 4.340 nan 0.000 0.210 27 L C 1.404 178.205 176.870 -0.114 0.000 1.072 27 L CA 3.002 57.790 54.840 -0.087 0.000 0.749 27 L CB -0.436 41.574 42.059 -0.082 0.000 0.889 27 L HN -0.428 7.683 8.230 -0.073 0.075 0.432 28 L N -2.319 118.817 121.223 -0.146 0.000 2.051 28 L HA -0.618 nan 4.340 nan 0.000 0.214 28 L C 2.246 178.985 176.870 -0.219 0.000 1.076 28 L CA 3.493 58.208 54.840 -0.208 0.000 0.758 28 L CB -0.787 41.095 42.059 -0.295 0.000 0.890 28 L HN -0.349 7.798 8.230 -0.137 0.000 0.433 29 E N -2.153 117.931 120.200 -0.193 0.000 2.118 29 E HA -0.412 nan 4.350 nan 0.000 0.195 29 E C 2.551 179.089 176.600 -0.103 0.000 0.992 29 E CA 3.251 59.560 56.400 -0.152 0.000 0.804 29 E CB -0.489 29.141 29.700 -0.117 0.000 0.741 29 E HN 0.016 8.267 8.360 -0.181 0.000 0.458 30 K N -0.105 120.240 120.400 -0.092 0.000 2.062 30 K HA -0.157 nan 4.320 nan 0.000 0.205 30 K C 2.171 178.722 176.600 -0.081 0.000 1.051 30 K CA 2.018 58.262 56.287 -0.071 0.000 0.941 30 K CB -0.512 31.953 32.500 -0.058 0.000 0.719 30 K HN -0.474 7.603 8.250 -0.098 0.114 0.440 31 I N 0.257 120.771 120.570 -0.093 0.000 2.226 31 I HA -0.508 nan 4.170 nan 0.000 0.245 31 I C 2.107 178.179 176.117 -0.075 0.000 1.100 31 I CA 4.225 65.472 61.300 -0.088 0.000 1.374 31 I CB 0.032 37.982 38.000 -0.082 0.000 1.057 31 I HN -0.160 7.988 8.210 -0.103 0.000 0.413 32 I N -0.898 119.633 120.570 -0.065 0.000 2.252 32 I HA -0.621 nan 4.170 nan 0.000 0.245 32 I C 1.557 177.655 176.117 -0.033 0.000 1.102 32 I CA 4.538 65.835 61.300 -0.005 0.000 1.385 32 I CB -0.241 37.757 38.000 -0.003 0.000 1.064 32 I HN 0.258 8.409 8.210 -0.099 0.000 0.414 33 E N -0.231 119.937 120.200 -0.054 0.000 2.072 33 E HA -0.391 nan 4.350 nan 0.000 0.191 33 E C 1.433 177.944 176.600 -0.148 0.000 0.985 33 E CA 3.158 59.526 56.400 -0.053 0.000 0.801 33 E CB -0.129 29.550 29.700 -0.035 0.000 0.750 33 E HN -0.377 7.946 8.360 -0.062 0.000 0.452 34 E N -4.299 115.801 120.200 -0.168 0.000 2.106 34 E HA -0.175 nan 4.350 nan 0.000 0.192 34 E C 1.519 177.863 176.600 -0.428 0.000 0.984 34 E CA 2.104 58.369 56.400 -0.225 0.000 0.806 34 E CB 0.486 30.103 29.700 -0.138 0.000 0.750 34 E HN -0.112 8.175 8.360 -0.121 0.000 0.458 35 N N -4.132 114.350 118.700 -0.364 0.000 2.205 35 N HA 0.135 nan 4.740 nan 0.000 0.201 35 N C -1.002 174.327 175.510 -0.302 0.000 1.128 35 N CA 0.004 52.850 53.050 -0.340 0.000 0.867 35 N CB 1.998 40.398 38.487 -0.145 0.000 0.996 35 N HN -0.560 7.680 8.380 -0.234 0.000 0.503 36 H N -5.104 113.982 119.070 0.026 0.000 2.748 36 H HA -0.305 nan 4.556 nan 0.000 0.322 36 H C -0.926 174.436 175.328 0.057 0.000 1.208 36 H CA 0.590 56.661 56.048 0.038 0.000 1.151 36 H CB -3.183 26.592 29.762 0.023 0.000 1.505 36 H HN -0.136 7.862 8.280 -0.392 0.047 0.429 37 T N 1.312 115.945 114.554 0.132 0.000 2.869 37 T HA 0.019 nan 4.350 nan 0.000 0.295 37 T C -0.491 174.310 174.700 0.169 0.000 0.987 37 T CA 0.723 62.914 62.100 0.151 0.000 1.109 37 T CB 0.568 69.555 68.868 0.197 0.000 0.932 37 T HN -0.464 7.839 8.240 0.104 0.000 0.518 38 K N 4.033 124.475 120.400 0.070 0.000 2.182 38 K HA 0.470 nan 4.320 nan 0.000 0.262 38 K C -0.345 176.139 176.600 -0.194 0.000 0.957 38 K CA -3.759 52.524 56.287 -0.007 0.000 0.842 38 K CB -0.052 32.437 32.500 -0.019 0.000 1.099 38 K HN 0.075 8.352 8.250 0.045 0.000 0.438 39 P HA -0.281 nan 4.420 nan 0.000 0.217 39 P C 0.971 177.979 177.300 -0.487 0.000 1.151 39 P CA 2.500 65.047 63.100 -0.922 0.000 0.849 39 P CB 0.024 31.099 31.700 -1.042 0.000 0.787 40 E N -3.897 116.138 120.200 -0.274 0.000 2.427 40 E HA -0.163 nan 4.350 nan 0.000 0.196 40 E C 0.454 176.975 176.600 -0.131 0.000 1.028 40 E CA 1.884 58.180 56.400 -0.173 0.000 0.864 40 E CB -1.397 28.230 29.700 -0.122 0.000 0.813 40 E HN 0.483 8.675 8.360 -0.239 0.024 0.514 41 D N -0.306 120.017 120.400 -0.127 0.000 2.339 41 D HA 0.161 nan 4.640 nan 0.000 0.217 41 D C -1.415 174.844 176.300 -0.067 0.000 1.050 41 D CA 0.516 54.470 54.000 -0.076 0.000 0.856 41 D CB 0.878 41.652 40.800 -0.042 0.000 0.922 41 D HN -0.077 8.025 8.370 -0.161 0.172 0.518 42 V N 1.129 120.977 119.914 -0.110 0.000 2.368 42 V HA 0.076 nan 4.120 nan 0.000 0.266 42 V C 0.904 176.970 176.094 -0.048 0.000 1.045 42 V CA 0.469 62.730 62.300 -0.066 0.000 0.899 42 V CB -0.134 31.627 31.823 -0.103 0.000 1.006 42 V HN -0.534 7.485 8.190 -0.173 0.067 0.470 43 V N 8.730 128.633 119.914 -0.017 0.000 2.332 43 V HA -0.222 nan 4.120 nan 0.000 0.248 43 V C -0.011 176.082 176.094 -0.002 0.000 1.055 43 V CA 2.635 64.927 62.300 -0.013 0.000 1.038 43 V CB 0.163 31.985 31.823 -0.002 0.000 0.651 43 V HN 0.815 9.001 8.190 -0.005 0.000 0.450 44 Q N -8.227 111.583 119.800 0.017 0.000 2.973 44 Q HA 0.301 nan 4.340 nan 0.000 0.313 44 Q C -2.620 173.414 176.000 0.056 0.000 0.860 44 Q CA -0.691 55.131 55.803 0.032 0.000 0.780 44 Q CB 2.858 31.608 28.738 0.019 0.000 1.485 44 Q HN -0.794 7.469 8.270 0.024 0.021 0.453 45 M N -0.341 119.294 119.600 0.058 0.000 2.371 45 M HA 0.611 nan 4.480 nan 0.000 0.287 45 M C -2.565 173.755 176.300 0.033 0.000 1.149 45 M CA -0.156 55.182 55.300 0.064 0.000 0.929 45 M CB 4.226 36.890 32.600 0.108 0.000 1.683 45 M HN 0.093 8.412 8.290 0.047 0.000 0.470 46 L N 2.916 124.152 121.223 0.022 0.000 2.346 46 L HA 0.849 nan 4.340 nan 0.000 0.274 46 L C -1.695 175.179 176.870 0.006 0.000 1.007 46 L CA -1.170 53.674 54.840 0.008 0.000 0.818 46 L CB 2.778 44.841 42.059 0.007 0.000 1.284 46 L HN 0.758 9.002 8.230 0.025 0.000 0.424 47 L N 1.768 122.993 121.223 0.002 0.000 2.409 47 L HA 0.610 nan 4.340 nan 0.000 0.272 47 L C -1.867 175.012 176.870 0.015 0.000 0.980 47 L CA -0.721 54.122 54.840 0.006 0.000 0.826 47 L CB 2.848 44.913 42.059 0.009 0.000 1.268 47 L HN 0.653 8.881 8.230 -0.003 0.000 0.407 48 S N 2.483 118.191 115.700 0.012 0.000 2.593 48 S HA 0.843 nan 4.470 nan 0.000 0.297 48 S C -1.481 173.127 174.600 0.014 0.000 1.112 48 S CA -2.197 56.013 58.200 0.018 0.000 1.043 48 S CB 2.355 65.562 63.200 0.012 0.000 1.054 48 S HN 0.851 9.056 8.310 0.004 0.108 0.516 49 A N -0.099 122.728 122.820 0.012 0.000 2.449 49 A HA 0.748 nan 4.320 nan 0.000 0.302 49 A C -1.309 176.260 177.584 -0.024 0.000 1.048 49 A CA -1.241 50.790 52.037 -0.011 0.000 0.708 49 A CB 3.213 22.198 19.000 -0.024 0.000 1.274 49 A HN 0.148 8.309 8.150 0.019 0.000 0.410 50 T N -1.318 113.219 114.554 -0.029 0.000 2.860 50 T HA 0.311 nan 4.350 nan 0.000 0.299 50 T C -0.655 174.010 174.700 -0.059 0.000 1.045 50 T CA -2.374 59.710 62.100 -0.027 0.000 1.071 50 T CB -1.146 67.713 68.868 -0.014 0.000 0.985 50 T HN 0.085 8.308 8.240 -0.028 0.000 0.537 51 P HA 0.005 nan 4.420 nan 0.000 0.244 51 P C -0.955 176.317 177.300 -0.047 0.000 1.211 51 P CA 1.214 64.285 63.100 -0.049 0.000 0.760 51 P CB -0.624 31.089 31.700 0.021 0.000 0.961 52 D N -3.192 117.174 120.400 -0.057 0.000 2.363 52 D HA -0.057 nan 4.640 nan 0.000 0.214 52 D C -0.678 175.573 176.300 -0.080 0.000 1.093 52 D CA -0.675 53.331 54.000 0.009 0.000 0.837 52 D CB -0.159 40.654 40.800 0.020 0.000 0.948 52 D HN -0.419 7.797 8.370 -0.069 0.112 0.507 53 L N -0.175 120.862 121.223 -0.311 0.000 2.343 53 L HA 0.233 nan 4.340 nan 0.000 0.278 53 L C -0.532 176.006 176.870 -0.554 0.000 0.996 53 L CA -0.572 54.102 54.840 -0.276 0.000 0.831 53 L CB 1.625 43.594 42.059 -0.150 0.000 1.232 53 L HN -0.638 7.310 8.230 -0.366 0.063 0.413 54 H N 4.486 123.516 119.070 -0.066 0.000 3.233 54 H HA 0.156 nan 4.556 nan 0.000 0.263 54 H C 0.485 175.736 175.328 -0.128 0.000 1.168 54 H CA 0.198 56.184 56.048 -0.104 0.000 1.159 54 H CB 1.589 31.302 29.762 -0.082 0.000 1.593 54 H HN 0.500 9.256 8.280 -0.040 -0.499 0.580 55 A N 1.955 124.756 122.820 -0.032 0.000 1.929 55 A HA -0.077 nan 4.320 nan 0.000 0.216 55 A C -0.746 176.785 177.584 -0.089 0.000 1.176 55 A CA 2.247 54.260 52.037 -0.041 0.000 0.628 55 A CB 0.982 19.967 19.000 -0.025 0.000 0.816 55 A HN -0.274 8.069 8.150 -0.049 -0.222 0.444 56 V N -3.627 116.215 119.914 -0.119 0.000 3.204 56 V HA 0.333 nan 4.120 nan 0.000 0.298 56 V C -1.507 174.520 176.094 -0.113 0.000 1.328 56 V CA -1.611 60.617 62.300 -0.120 0.000 1.035 56 V CB 3.340 35.144 31.823 -0.032 0.000 1.095 56 V HN -0.486 7.635 8.190 -0.115 0.000 0.442 57 F N 4.796 124.741 119.950 -0.009 0.000 2.504 57 F HA 0.362 nan 4.527 nan 0.000 0.369 57 F C -0.845 174.944 175.800 -0.018 0.000 1.082 57 F CA -1.962 56.030 58.000 -0.014 0.000 1.216 57 F CB 0.196 39.193 39.000 -0.006 0.000 1.108 57 F HN 0.149 8.470 8.300 0.034 0.000 0.554 58 P HA -0.223 nan 4.420 nan 0.000 0.222 58 P C 0.096 177.432 177.300 0.060 0.000 1.147 58 P CA 1.839 64.984 63.100 0.076 0.000 0.790 58 P CB -0.150 31.577 31.700 0.045 0.000 0.780 59 A N -1.887 120.980 122.820 0.078 0.000 2.032 59 A HA -0.283 nan 4.320 nan 0.000 0.221 59 A C 1.857 179.460 177.584 0.032 0.000 1.165 59 A CA 2.846 54.900 52.037 0.028 0.000 0.645 59 A CB -0.896 18.086 19.000 -0.031 0.000 0.807 59 A HN 0.038 8.228 8.150 0.125 0.035 0.453 60 K N -1.371 119.069 120.400 0.067 0.000 2.360 60 K HA -0.243 nan 4.320 nan 0.000 0.201 60 K C 1.931 178.542 176.600 0.018 0.000 1.046 60 K CA 2.179 58.496 56.287 0.050 0.000 0.945 60 K CB -0.137 32.409 32.500 0.076 0.000 0.750 60 K HN -0.372 7.914 8.250 0.115 0.033 0.464 61 A N -0.832 121.989 122.820 0.002 0.000 2.016 61 A HA -0.041 nan 4.320 nan 0.000 0.217 61 A C 2.052 179.602 177.584 -0.056 0.000 1.162 61 A CA 2.551 54.570 52.037 -0.030 0.000 0.662 61 A CB -0.379 18.593 19.000 -0.047 0.000 0.812 61 A HN 0.178 8.169 8.150 0.013 0.167 0.450 62 V N -0.941 118.949 119.914 -0.040 0.000 2.594 62 V HA -0.409 nan 4.120 nan 0.000 0.253 62 V C 2.249 178.346 176.094 0.006 0.000 1.069 62 V CA 3.550 65.827 62.300 -0.039 0.000 1.082 62 V CB -0.978 30.868 31.823 0.038 0.000 0.680 62 V HN -0.253 7.786 8.190 -0.017 0.140 0.469 63 R N -1.986 118.519 120.500 0.009 0.000 2.148 63 R HA -0.228 nan 4.340 nan 0.000 0.227 63 R C 1.254 177.554 176.300 0.000 0.000 1.103 63 R CA 2.223 58.330 56.100 0.012 0.000 0.983 63 R CB -0.162 30.141 30.300 0.004 0.000 0.874 63 R HN -0.661 7.578 8.270 0.003 0.033 0.451 64 E N -2.056 118.130 120.200 -0.024 0.000 2.512 64 E HA -0.144 nan 4.350 nan 0.000 0.195 64 E C -0.402 176.172 176.600 -0.044 0.000 1.083 64 E CA 0.230 56.611 56.400 -0.031 0.000 0.873 64 E CB 0.328 30.003 29.700 -0.041 0.000 0.897 64 E HN -0.489 7.701 8.360 -0.035 0.149 0.514 65 L N 0.929 122.123 121.223 -0.049 0.000 2.305 65 L HA 0.276 nan 4.340 nan 0.000 0.284 65 L C -0.979 175.978 176.870 0.145 0.000 1.013 65 L CA -1.550 53.252 54.840 -0.064 0.000 0.819 65 L CB 1.540 43.350 42.059 -0.416 0.000 1.227 65 L HN -0.692 7.451 8.230 -0.024 0.073 0.417 66 S N 2.725 118.510 115.700 0.140 0.000 2.498 66 S HA -0.023 nan 4.470 nan 0.000 0.281 66 S C 0.787 175.549 174.600 0.270 0.000 1.265 66 S CA 0.829 59.124 58.200 0.159 0.000 1.071 66 S CB -0.214 63.045 63.200 0.098 0.000 0.894 66 S HN 0.678 9.039 8.310 0.084 0.000 0.491 67 G N 4.257 113.173 108.800 0.193 0.000 2.201 67 G HA2 -0.225 nan 3.960 nan 0.000 0.212 67 G HA3 -0.225 nan 3.960 nan 0.000 0.212 67 G C 0.319 175.217 174.900 -0.003 0.000 0.994 67 G CA -0.020 45.138 45.100 0.097 0.000 0.644 67 G HN -0.167 8.308 8.290 0.132 -0.105 0.508 68 W N 0.878 122.169 121.300 -0.015 0.000 3.278 68 W HA 0.168 nan 4.660 nan 0.000 0.308 68 W C 0.556 177.046 176.519 -0.049 0.000 1.253 68 W CA 0.176 57.514 57.345 -0.011 0.000 1.759 68 W CB -0.106 29.346 29.460 -0.013 0.000 1.093 68 W HN 0.040 8.431 8.180 0.447 0.057 0.648 69 Q N 0.152 119.946 119.800 -0.010 0.000 2.368 69 Q HA -0.329 nan 4.340 nan 0.000 0.210 69 Q C -0.128 175.716 176.000 -0.259 0.000 0.982 69 Q CA 2.468 58.159 55.803 -0.188 0.000 0.884 69 Q CB -1.579 26.933 28.738 -0.377 0.000 0.933 69 Q HN 0.365 8.575 8.270 -0.014 0.052 0.460 70 Y N -3.127 117.168 120.300 -0.009 0.000 2.467 70 Y HA 0.079 nan 4.550 nan 0.000 0.250 70 Y C -0.386 175.488 175.900 -0.045 0.000 1.155 70 Y CA -0.662 57.419 58.100 -0.032 0.000 1.249 70 Y CB 0.744 39.170 38.460 -0.056 0.000 1.146 70 Y HN -0.488 7.735 8.280 0.001 0.058 0.524 71 V N 3.718 123.684 119.914 0.086 0.000 2.508 71 V HA 0.134 nan 4.120 nan 0.000 0.281 71 V C -1.629 174.509 176.094 0.073 0.000 1.041 71 V CA -1.987 60.337 62.300 0.040 0.000 1.016 71 V CB -0.320 31.533 31.823 0.049 0.000 0.984 71 V HN -0.290 7.953 8.190 0.089 0.000 0.478 72 P HA 0.182 nan 4.420 nan 0.000 0.282 72 P C -1.833 175.489 177.300 0.037 0.000 1.274 72 P CA -0.218 62.904 63.100 0.037 0.000 0.770 72 P CB 0.081 31.794 31.700 0.021 0.000 0.867 73 V N -3.341 116.588 119.914 0.024 0.000 2.876 73 V HA 0.659 nan 4.120 nan 0.000 0.312 73 V C -1.591 174.483 176.094 -0.033 0.000 1.085 73 V CA -2.418 59.890 62.300 0.014 0.000 0.945 73 V CB 3.186 35.028 31.823 0.033 0.000 1.017 73 V HN 0.017 8.216 8.190 0.015 0.000 0.428 74 T N 4.215 118.743 114.554 -0.044 0.000 2.889 74 T HA 0.409 nan 4.350 nan 0.000 0.315 74 T C -1.945 172.710 174.700 -0.076 0.000 1.291 74 T CA -0.292 61.754 62.100 -0.090 0.000 1.028 74 T CB 2.426 71.251 68.868 -0.073 0.000 1.235 74 T HN 0.192 8.419 8.240 -0.022 0.000 0.491 75 C N 4.357 123.585 119.300 -0.121 0.000 2.325 75 C HA 0.838 nan 4.460 nan 0.000 0.370 75 C C -0.824 174.162 174.990 -0.005 0.000 1.217 75 C CA -1.700 57.292 59.018 -0.043 0.000 2.254 75 C CB 1.371 29.109 27.740 -0.002 0.000 2.282 75 C HN 0.338 8.443 8.230 -0.209 0.000 0.564 76 M N -2.432 117.189 119.600 0.035 0.000 2.682 76 M HA 0.390 nan 4.480 nan 0.000 0.272 76 M C -2.795 173.533 176.300 0.047 0.000 1.232 76 M CA -0.840 54.484 55.300 0.039 0.000 0.849 76 M CB 2.627 35.239 32.600 0.020 0.000 1.695 76 M HN 0.768 9.084 8.290 0.043 0.000 0.481 77 Q N -0.404 119.421 119.800 0.042 0.000 2.257 77 Q HA 0.134 nan 4.340 nan 0.000 0.255 77 Q C -0.955 175.057 176.000 0.020 0.000 0.920 77 Q CA -0.661 55.159 55.803 0.029 0.000 0.927 77 Q CB 1.665 30.422 28.738 0.032 0.000 1.229 77 Q HN 0.095 8.390 8.270 0.041 0.000 0.433 78 E N 6.655 126.862 120.200 0.013 0.000 2.383 78 E HA -0.070 nan 4.350 nan 0.000 0.264 78 E C -0.665 175.942 176.600 0.011 0.000 1.050 78 E CA -0.331 56.076 56.400 0.011 0.000 0.896 78 E CB 1.406 31.111 29.700 0.008 0.000 0.982 78 E HN 0.315 8.574 8.360 0.007 0.106 0.424 79 M N 0.999 120.606 119.600 0.012 0.000 2.238 79 M HA 0.012 nan 4.480 nan 0.000 0.347 79 M C -0.674 175.633 176.300 0.011 0.000 1.173 79 M CA 0.530 55.837 55.300 0.013 0.000 1.147 79 M CB 0.921 33.528 32.600 0.012 0.000 1.547 79 M HN -0.243 8.055 8.290 0.013 0.000 0.455 80 D N 2.412 122.820 120.400 0.012 0.000 2.336 80 D HA 0.007 nan 4.640 nan 0.000 0.249 80 D C -0.980 175.326 176.300 0.010 0.000 1.213 80 D CA 0.124 54.132 54.000 0.012 0.000 0.870 80 D CB 0.692 41.501 40.800 0.015 0.000 1.076 80 D HN 0.094 8.472 8.370 0.014 0.000 0.483 81 V N 5.093 125.012 119.914 0.009 0.000 2.459 81 V HA 0.165 nan 4.120 nan 0.000 0.295 81 V C 0.185 176.283 176.094 0.006 0.000 1.029 81 V CA -1.030 61.275 62.300 0.007 0.000 0.874 81 V CB 3.228 35.055 31.823 0.007 0.000 0.985 81 V HN 0.131 8.326 8.190 0.009 0.000 0.438 82 T N 8.431 122.988 114.554 0.006 0.000 2.784 82 T HA -0.031 nan 4.350 nan 0.000 0.291 82 T C 0.665 175.367 174.700 0.003 0.000 0.942 82 T CA 1.935 64.038 62.100 0.005 0.000 1.161 82 T CB -0.622 68.249 68.868 0.004 0.000 0.885 82 T HN 0.552 8.795 8.240 0.005 0.000 0.534 83 G N 7.299 116.101 108.800 0.003 0.000 2.213 83 G HA2 -0.274 nan 3.960 nan 0.000 0.236 83 G HA3 -0.274 nan 3.960 nan 0.000 0.236 83 G C 0.052 174.954 174.900 0.002 0.000 0.991 83 G CA -0.328 44.773 45.100 0.002 0.000 0.629 83 G HN 0.420 8.713 8.290 0.004 0.000 0.517 84 G N 0.470 109.273 108.800 0.004 0.000 2.484 84 G HA2 -0.181 nan 3.960 nan 0.000 0.235 84 G HA3 -0.181 nan 3.960 nan 0.000 0.235 84 G C -0.097 174.808 174.900 0.007 0.000 1.282 84 G CA -0.369 44.734 45.100 0.006 0.000 0.857 84 G HN -0.323 7.771 8.290 0.005 0.199 0.571 85 L N 1.265 122.493 121.223 0.009 0.000 2.490 85 L HA -0.072 nan 4.340 nan 0.000 0.274 85 L C -0.910 175.966 176.870 0.010 0.000 1.201 85 L CA 0.731 55.578 54.840 0.011 0.000 0.869 85 L CB 0.899 42.968 42.059 0.017 0.000 1.123 85 L HN -0.050 8.186 8.230 0.011 0.000 0.484 86 K N 3.791 124.195 120.400 0.008 0.000 2.087 86 K HA 0.122 nan 4.320 nan 0.000 0.255 86 K C -0.355 176.246 176.600 0.003 0.000 0.988 86 K CA -1.461 54.829 56.287 0.005 0.000 0.915 86 K CB 0.601 33.105 32.500 0.006 0.000 1.043 86 K HN 0.046 8.300 8.250 0.008 0.000 0.457 87 K N -2.731 117.667 120.400 -0.003 0.000 3.244 87 K HA -0.463 nan 4.320 nan 0.000 0.270 87 K C -1.161 175.436 176.600 -0.006 0.000 1.016 87 K CA 0.625 56.907 56.287 -0.009 0.000 0.754 87 K CB -2.150 30.347 32.500 -0.005 0.000 1.326 87 K HN 0.164 8.766 8.250 -0.005 -0.355 0.465 88 C N -2.168 117.129 119.300 -0.004 0.000 2.379 88 C HA 0.746 nan 4.460 nan 0.000 0.323 88 C C -1.357 173.633 174.990 -0.001 0.000 1.262 88 C CA -1.863 57.158 59.018 0.004 0.000 1.581 88 C CB 1.636 29.386 27.740 0.017 0.000 2.221 88 C HN -0.327 7.897 8.230 -0.009 0.000 0.497 89 I N 8.414 128.982 120.570 -0.003 0.000 2.355 89 I HA 0.422 nan 4.170 nan 0.000 0.288 89 I C -1.861 174.247 176.117 -0.014 0.000 0.999 89 I CA -0.597 60.698 61.300 -0.008 0.000 1.163 89 I CB 1.769 39.761 38.000 -0.013 0.000 1.316 89 I HN 0.831 9.040 8.210 -0.001 0.000 0.454 90 R N 6.151 126.644 120.500 -0.011 0.000 2.664 90 R HA 0.814 nan 4.340 nan 0.000 0.286 90 R C -2.228 174.054 176.300 -0.031 0.000 0.967 90 R CA -1.463 54.622 56.100 -0.025 0.000 0.933 90 R CB 3.097 33.395 30.300 -0.004 0.000 1.146 90 R HN 0.149 8.416 8.270 -0.005 0.000 0.468 91 V N 2.036 121.919 119.914 -0.051 0.000 2.876 91 V HA 0.778 nan 4.120 nan 0.000 0.312 91 V C -2.483 173.595 176.094 -0.026 0.000 1.085 91 V CA -2.490 59.789 62.300 -0.035 0.000 0.945 91 V CB 4.001 35.797 31.823 -0.045 0.000 1.017 91 V HN 0.258 8.399 8.190 -0.081 0.000 0.428 92 M N 8.686 128.284 119.600 -0.002 0.000 2.022 92 M HA 0.559 nan 4.480 nan 0.000 0.298 92 M C -2.312 174.005 176.300 0.028 0.000 0.909 92 M CA -0.958 54.349 55.300 0.013 0.000 0.914 92 M CB 2.935 35.543 32.600 0.014 0.000 1.486 92 M HN 0.473 8.765 8.290 0.003 0.000 0.415 93 M N 8.336 127.960 119.600 0.040 0.000 2.063 93 M HA 0.456 nan 4.480 nan 0.000 0.348 93 M C -1.801 174.534 176.300 0.059 0.000 1.180 93 M CA -1.126 54.213 55.300 0.064 0.000 1.059 93 M CB 2.244 34.892 32.600 0.079 0.000 1.544 93 M HN 0.815 9.127 8.290 0.037 0.000 0.447 94 T N 9.097 123.682 114.554 0.051 0.000 2.749 94 T HA 0.474 nan 4.350 nan 0.000 0.295 94 T C -1.122 173.598 174.700 0.034 0.000 0.936 94 T CA 0.161 62.284 62.100 0.039 0.000 1.060 94 T CB -0.369 68.516 68.868 0.028 0.000 0.904 94 T HN 0.154 8.426 8.240 0.052 0.000 0.500 95 V N 0.449 120.380 119.914 0.028 0.000 3.102 95 V HA 0.884 nan 4.120 nan 0.000 0.312 95 V C -2.057 174.043 176.094 0.010 0.000 1.135 95 V CA -3.160 59.151 62.300 0.019 0.000 1.022 95 V CB 3.166 35.005 31.823 0.027 0.000 1.056 95 V HN 0.749 8.957 8.190 0.030 0.000 0.436 96 Q N 1.571 121.371 119.800 0.001 0.000 2.267 96 Q HA 0.450 nan 4.340 nan 0.000 0.255 96 Q C -1.120 174.884 176.000 0.006 0.000 0.923 96 Q CA -0.183 55.620 55.803 0.000 0.000 0.925 96 Q CB 1.702 30.434 28.738 -0.009 0.000 1.195 96 Q HN 0.428 8.694 8.270 -0.006 0.000 0.417 97 T N 6.492 121.051 114.554 0.009 0.000 2.775 97 T HA 0.277 nan 4.350 nan 0.000 0.320 97 T C -2.322 172.385 174.700 0.012 0.000 1.597 97 T CA -0.026 62.082 62.100 0.013 0.000 1.022 97 T CB 2.223 71.100 68.868 0.016 0.000 1.485 97 T HN 0.389 8.521 8.240 0.008 0.113 0.494 98 D N 1.018 121.427 120.400 0.014 0.000 2.423 98 D HA 0.137 nan 4.640 nan 0.000 0.212 98 D C 0.454 176.763 176.300 0.015 0.000 1.060 98 D CA -0.360 53.648 54.000 0.013 0.000 0.872 98 D CB 0.748 41.555 40.800 0.012 0.000 1.012 98 D HN 0.085 8.466 8.370 0.018 0.000 0.503 99 V N 3.618 123.543 119.914 0.019 0.000 2.617 99 V HA -0.031 nan 4.120 nan 0.000 0.304 99 V C -1.620 174.483 176.094 0.015 0.000 1.040 99 V CA -1.507 60.804 62.300 0.019 0.000 1.149 99 V CB -0.817 31.018 31.823 0.020 0.000 0.914 99 V HN -0.574 7.628 8.190 0.020 0.000 0.487 100 P HA 0.043 nan 4.420 nan 0.000 0.269 100 P C 0.664 177.978 177.300 0.023 0.000 1.209 100 P CA -0.273 62.838 63.100 0.019 0.000 0.776 100 P CB 0.795 32.507 31.700 0.019 0.000 0.876 101 Q N 1.291 121.111 119.800 0.034 0.000 2.224 101 Q HA -0.430 nan 4.340 nan 0.000 0.213 101 Q C -0.287 175.755 176.000 0.070 0.000 0.998 101 Q CA 3.144 58.980 55.803 0.056 0.000 0.895 101 Q CB -0.132 28.640 28.738 0.057 0.000 0.926 101 Q HN 0.552 8.841 8.270 0.031 0.000 0.417 102 D N -7.340 113.091 120.400 0.051 0.000 2.340 102 D HA -0.038 nan 4.640 nan 0.000 0.220 102 D C 0.477 176.800 176.300 0.038 0.000 1.039 102 D CA 0.732 54.764 54.000 0.054 0.000 0.866 102 D CB -0.859 39.966 40.800 0.042 0.000 0.913 102 D HN -0.133 8.219 8.370 0.040 0.043 0.523 103 Q N -2.252 117.560 119.800 0.019 0.000 2.246 103 Q HA 0.063 nan 4.340 nan 0.000 0.222 103 Q C 0.185 176.162 176.000 -0.039 0.000 0.851 103 Q CA -0.601 55.204 55.803 0.003 0.000 0.945 103 Q CB 1.513 30.257 28.738 0.010 0.000 1.122 103 Q HN -0.104 8.022 8.270 0.018 0.155 0.508 104 I N 1.523 122.047 120.570 -0.077 0.000 2.742 104 I HA -0.283 nan 4.170 nan 0.000 0.287 104 I C -0.787 175.115 176.117 -0.358 0.000 1.186 104 I CA 0.315 61.481 61.300 -0.223 0.000 1.417 104 I CB -0.838 36.987 38.000 -0.291 0.000 1.377 104 I HN -0.862 7.327 8.210 -0.034 0.000 0.556 105 R N 7.282 127.608 120.500 -0.290 0.000 2.202 105 R HA 0.138 nan 4.340 nan 0.000 0.334 105 R C -1.167 174.987 176.300 -0.243 0.000 1.036 105 R CA -1.996 53.990 56.100 -0.191 0.000 0.878 105 R CB 0.190 30.425 30.300 -0.108 0.000 1.067 105 R HN -0.231 8.128 8.270 -0.242 -0.234 0.457 106 H N 2.348 121.436 119.070 0.029 0.000 2.483 106 H HA 0.358 nan 4.556 nan 0.000 0.338 106 H C -0.929 174.384 175.328 -0.024 0.000 1.152 106 H CA -0.119 55.924 56.048 -0.007 0.000 1.264 106 H CB 1.999 31.817 29.762 0.094 0.000 1.510 106 H HN 0.189 8.548 8.280 0.132 0.000 0.530 107 V N 3.175 123.029 119.914 -0.099 0.000 2.540 107 V HA 0.287 nan 4.120 nan 0.000 0.302 107 V C -1.825 174.116 176.094 -0.256 0.000 1.035 107 V CA -0.546 61.704 62.300 -0.083 0.000 0.873 107 V CB 2.559 34.331 31.823 -0.084 0.000 0.992 107 V HN 0.297 8.358 8.190 -0.216 0.000 0.428 108 Y N 4.051 124.362 120.300 0.018 0.000 2.329 108 Y HA 0.527 nan 4.550 nan 0.000 0.328 108 Y C -1.031 174.870 175.900 0.001 0.000 0.992 108 Y CA -0.886 57.219 58.100 0.009 0.000 1.151 108 Y CB 2.303 40.768 38.460 0.009 0.000 1.150 108 Y HN 0.106 8.511 8.280 0.209 0.000 0.450 109 L N 2.378 123.661 121.223 0.101 0.000 2.286 109 L HA 0.330 nan 4.340 nan 0.000 0.265 109 L C -0.179 176.722 176.870 0.051 0.000 1.012 109 L CA -1.359 53.515 54.840 0.056 0.000 0.818 109 L CB 2.632 44.698 42.059 0.013 0.000 1.337 109 L HN 0.948 9.118 8.230 0.081 0.109 0.438 110 E N -2.526 117.693 120.200 0.032 0.000 3.259 110 E HA -0.497 nan 4.350 nan 0.000 0.332 110 E C 1.591 178.208 176.600 0.029 0.000 1.477 110 E CA 2.484 58.898 56.400 0.023 0.000 1.742 110 E CB -1.081 28.629 29.700 0.016 0.000 1.842 110 E HN 0.359 8.736 8.360 0.028 0.000 0.499 111 K N 0.491 120.906 120.400 0.025 0.000 2.486 111 K HA -0.100 nan 4.320 nan 0.000 0.194 111 K C 1.885 178.506 176.600 0.034 0.000 1.033 111 K CA 1.602 57.902 56.287 0.022 0.000 1.004 111 K CB 0.024 32.533 32.500 0.015 0.000 0.798 111 K HN -0.152 8.111 8.250 0.021 0.000 0.495 112 A N -0.329 122.527 122.820 0.060 0.000 2.206 112 A HA 0.037 nan 4.320 nan 0.000 0.211 112 A C 1.368 179.012 177.584 0.100 0.000 1.158 112 A CA 1.857 53.954 52.037 0.100 0.000 0.761 112 A CB -0.773 18.323 19.000 0.161 0.000 0.801 112 A HN -0.113 8.015 8.150 0.059 0.057 0.473 113 V N -4.715 115.241 119.914 0.071 0.000 2.546 113 V HA -0.356 nan 4.120 nan 0.000 0.254 113 V C 1.282 177.351 176.094 -0.041 0.000 1.076 113 V CA 3.305 65.627 62.300 0.036 0.000 1.087 113 V CB -1.007 30.832 31.823 0.027 0.000 0.674 113 V HN -0.440 7.741 8.190 0.064 0.048 0.470 114 V N -0.136 119.757 119.914 -0.034 0.000 3.444 114 V HA -0.116 nan 4.120 nan 0.000 0.271 114 V C 0.223 176.258 176.094 -0.099 0.000 1.188 114 V CA 1.438 63.705 62.300 -0.055 0.000 1.168 114 V CB 0.122 31.930 31.823 -0.025 0.000 0.810 114 V HN -0.568 7.562 8.190 -0.005 0.057 0.500 115 L N 0.000 121.122 121.223 -0.169 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.708 54.840 -0.221 0.000 0.813 115 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 115 L HN 0.000 8.025 8.230 -0.200 0.085 0.502