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_K 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 0.000 176.303 176.300 0.006 0.000 1.140 2 M CA 0.000 55.303 55.300 0.004 0.000 0.988 2 M CB 0.000 32.604 32.600 0.007 0.000 1.302 3 I N 0.868 121.444 120.570 0.010 0.000 2.509 3 I HA 0.660 nan 4.170 nan 0.000 0.293 3 I C -1.184 174.945 176.117 0.021 0.000 1.020 3 I CA -1.086 60.221 61.300 0.013 0.000 1.088 3 I CB 1.716 39.723 38.000 0.011 0.000 1.267 3 I HN 0.012 8.229 8.210 0.011 0.000 0.430 4 R N 4.683 125.200 120.500 0.028 0.000 2.725 4 R HA 0.443 nan 4.340 nan 0.000 0.277 4 R C -1.379 174.954 176.300 0.056 0.000 0.987 4 R CA -1.916 54.208 56.100 0.041 0.000 0.901 4 R CB 4.346 34.668 30.300 0.037 0.000 1.207 4 R HN 0.774 9.060 8.270 0.027 0.000 0.463 5 G N 0.242 109.088 108.800 0.077 0.000 2.420 5 G HA2 0.610 nan 3.960 nan 0.000 0.284 5 G HA3 0.610 nan 3.960 nan 0.000 0.284 5 G C -1.744 173.244 174.900 0.146 0.000 1.177 5 G CA -0.987 44.169 45.100 0.094 0.000 0.841 5 G HN 0.288 8.626 8.290 0.081 0.000 0.527 6 I N 1.400 122.050 120.570 0.134 0.000 2.436 6 I HA 0.366 nan 4.170 nan 0.000 0.289 6 I C -1.199 175.029 176.117 0.185 0.000 1.010 6 I CA -0.772 60.626 61.300 0.163 0.000 1.098 6 I CB 2.544 40.574 38.000 0.050 0.000 1.266 6 I HN 0.763 8.933 8.210 0.105 0.103 0.434 7 R N 5.487 126.185 120.500 0.330 0.000 2.486 7 R HA 0.751 nan 4.340 nan 0.000 0.286 7 R C -1.028 175.243 176.300 -0.047 0.000 0.999 7 R CA -2.571 53.598 56.100 0.114 0.000 0.993 7 R CB 2.043 32.367 30.300 0.040 0.000 1.084 7 R HN 0.302 9.044 8.270 0.787 0.000 0.487 8 G N -1.859 106.865 108.800 -0.127 0.000 2.704 8 G HA2 0.819 nan 3.960 nan 0.000 0.293 8 G HA3 0.819 nan 3.960 nan 0.000 0.293 8 G C -3.187 171.621 174.900 -0.154 0.000 1.421 8 G CA -0.193 44.743 45.100 -0.273 0.000 0.870 8 G HN -0.306 7.957 8.290 -0.045 0.000 0.492 9 A N -0.978 121.764 122.820 -0.130 0.000 2.612 9 A HA 0.985 nan 4.320 nan 0.000 0.293 9 A C -2.707 174.905 177.584 0.047 0.000 1.075 9 A CA -0.618 51.446 52.037 0.045 0.000 0.680 9 A CB 3.335 22.462 19.000 0.211 0.000 1.279 9 A HN 0.188 8.189 8.150 -0.248 0.000 0.411 10 T N -1.346 113.233 114.554 0.041 0.000 2.769 10 T HA 0.568 nan 4.350 nan 0.000 0.306 10 T C -2.591 172.123 174.700 0.023 0.000 1.400 10 T CA -0.948 61.169 62.100 0.028 0.000 1.007 10 T CB 2.954 71.821 68.868 -0.001 0.000 1.392 10 T HN 0.256 8.519 8.240 0.039 0.000 0.500 11 T N -0.914 113.649 114.554 0.015 0.000 2.893 11 T HA 0.902 nan 4.350 nan 0.000 0.291 11 T C -1.398 173.300 174.700 -0.002 0.000 1.028 11 T CA -2.207 59.897 62.100 0.007 0.000 0.995 11 T CB 2.738 71.612 68.868 0.010 0.000 1.051 11 T HN -0.216 8.033 8.240 0.015 0.000 0.470 12 V N -5.774 114.135 119.914 -0.009 0.000 2.919 12 V HA 0.598 nan 4.120 nan 0.000 0.316 12 V C -0.532 175.556 176.094 -0.010 0.000 1.077 12 V CA -3.317 58.976 62.300 -0.012 0.000 0.977 12 V CB 2.549 34.361 31.823 -0.018 0.000 1.039 12 V HN 0.333 8.516 8.190 -0.011 0.000 0.441 13 E N 0.671 120.865 120.200 -0.009 0.000 2.250 13 E HA 0.044 nan 4.350 nan 0.000 0.192 13 E C -0.294 176.301 176.600 -0.008 0.000 0.986 13 E CA 0.918 57.313 56.400 -0.007 0.000 0.849 13 E CB 1.149 30.846 29.700 -0.005 0.000 0.797 13 E HN 0.025 8.813 8.360 -0.009 -0.434 0.482 14 R N -3.331 117.163 120.500 -0.010 0.000 2.698 14 R HA 0.252 nan 4.340 nan 0.000 0.275 14 R C -2.166 174.125 176.300 -0.014 0.000 1.001 14 R CA -1.482 54.612 56.100 -0.009 0.000 0.896 14 R CB 2.796 33.092 30.300 -0.007 0.000 1.218 14 R HN -1.021 7.331 8.270 -0.012 -0.089 0.462 15 D N 1.893 122.285 120.400 -0.013 0.000 2.402 15 D HA -0.014 nan 4.640 nan 0.000 0.235 15 D C -1.343 174.948 176.300 -0.014 0.000 1.226 15 D CA 0.321 54.309 54.000 -0.020 0.000 0.918 15 D CB -0.484 40.309 40.800 -0.012 0.000 1.043 15 D HN 0.028 8.394 8.370 -0.006 0.000 0.506 16 T N 5.136 119.679 114.554 -0.019 0.000 2.982 16 T HA 0.143 nan 4.350 nan 0.000 0.321 16 T C -0.368 174.320 174.700 -0.018 0.000 1.229 16 T CA -0.642 61.449 62.100 -0.015 0.000 1.044 16 T CB 2.005 70.866 68.868 -0.011 0.000 1.184 16 T HN -0.530 7.696 8.240 -0.025 0.000 0.477 17 E N 6.079 126.269 120.200 -0.016 0.000 2.070 17 E HA -0.394 nan 4.350 nan 0.000 0.197 17 E C 0.996 177.590 176.600 -0.011 0.000 1.004 17 E CA 4.368 60.760 56.400 -0.014 0.000 0.805 17 E CB 0.142 29.836 29.700 -0.009 0.000 0.744 17 E HN 0.408 8.759 8.360 -0.014 0.000 0.451 18 E N -1.402 118.792 120.200 -0.010 0.000 2.077 18 E HA -0.302 nan 4.350 nan 0.000 0.193 18 E C 2.589 179.181 176.600 -0.013 0.000 0.989 18 E CA 3.015 59.409 56.400 -0.011 0.000 0.800 18 E CB -0.978 28.717 29.700 -0.010 0.000 0.746 18 E HN 0.376 8.731 8.360 -0.010 0.000 0.452 19 E N -0.999 119.192 120.200 -0.014 0.000 2.072 19 E HA -0.226 nan 4.350 nan 0.000 0.191 19 E C 2.543 179.132 176.600 -0.018 0.000 0.985 19 E CA 2.868 59.259 56.400 -0.015 0.000 0.801 19 E CB -0.261 29.430 29.700 -0.015 0.000 0.750 19 E HN 0.073 8.425 8.360 -0.013 0.000 0.452 20 I N 0.424 120.982 120.570 -0.019 0.000 2.179 20 I HA -0.489 nan 4.170 nan 0.000 0.242 20 I C 2.216 178.323 176.117 -0.017 0.000 1.088 20 I CA 4.286 65.574 61.300 -0.020 0.000 1.357 20 I CB -0.035 37.951 38.000 -0.025 0.000 1.051 20 I HN -0.313 7.885 8.210 -0.020 0.000 0.409 21 L N -1.797 119.418 121.223 -0.014 0.000 2.017 21 L HA -0.489 nan 4.340 nan 0.000 0.208 21 L C 2.045 178.899 176.870 -0.026 0.000 1.073 21 L CA 3.330 58.161 54.840 -0.015 0.000 0.745 21 L CB -0.837 41.216 42.059 -0.010 0.000 0.894 21 L HN 0.179 8.402 8.230 -0.013 0.000 0.432 22 Q N -0.680 119.106 119.800 -0.024 0.000 2.050 22 Q HA -0.377 nan 4.340 nan 0.000 0.202 22 Q C 2.426 178.406 176.000 -0.033 0.000 0.980 22 Q CA 3.540 59.325 55.803 -0.029 0.000 0.840 22 Q CB -0.135 28.589 28.738 -0.022 0.000 0.898 22 Q HN 0.065 8.323 8.270 -0.020 0.000 0.424 23 K N -1.388 118.995 120.400 -0.028 0.000 2.097 23 K HA -0.232 nan 4.320 nan 0.000 0.205 23 K C 2.775 179.353 176.600 -0.037 0.000 1.050 23 K CA 2.414 58.684 56.287 -0.029 0.000 0.938 23 K CB -0.535 31.952 32.500 -0.021 0.000 0.718 23 K HN -0.079 8.157 8.250 -0.024 0.000 0.442 24 T N 3.054 117.586 114.554 -0.037 0.000 2.777 24 T HA -0.245 nan 4.350 nan 0.000 0.266 24 T C 1.604 176.259 174.700 -0.075 0.000 1.040 24 T CA 4.957 67.029 62.100 -0.047 0.000 1.141 24 T CB -0.647 68.201 68.868 -0.033 0.000 0.868 24 T HN 0.204 8.425 8.240 -0.031 0.000 0.444 25 K N 1.506 121.861 120.400 -0.075 0.000 2.032 25 K HA -0.479 nan 4.320 nan 0.000 0.209 25 K C 1.894 178.428 176.600 -0.110 0.000 1.048 25 K CA 3.776 60.002 56.287 -0.102 0.000 0.927 25 K CB -0.236 32.216 32.500 -0.080 0.000 0.712 25 K HN -0.055 8.160 8.250 -0.058 0.000 0.441 26 Q N -1.765 117.988 119.800 -0.080 0.000 2.119 26 Q HA -0.288 nan 4.340 nan 0.000 0.201 26 Q C 2.784 178.737 176.000 -0.079 0.000 0.972 26 Q CA 2.875 58.635 55.803 -0.072 0.000 0.847 26 Q CB 0.033 28.741 28.738 -0.050 0.000 0.903 26 Q HN -0.389 7.842 8.270 -0.065 0.000 0.433 27 L N 0.837 122.014 121.223 -0.077 0.000 2.017 27 L HA -0.272 nan 4.340 nan 0.000 0.208 27 L C 1.386 178.190 176.870 -0.110 0.000 1.073 27 L CA 3.004 57.795 54.840 -0.082 0.000 0.745 27 L CB -0.369 41.648 42.059 -0.070 0.000 0.894 27 L HN -0.256 7.857 8.230 -0.070 0.075 0.432 28 L N -2.071 119.067 121.223 -0.141 0.000 2.046 28 L HA -0.544 nan 4.340 nan 0.000 0.208 28 L C 2.193 178.929 176.870 -0.223 0.000 1.077 28 L CA 3.553 58.269 54.840 -0.207 0.000 0.747 28 L CB -0.759 41.122 42.059 -0.297 0.000 0.896 28 L HN 0.165 8.316 8.230 -0.132 0.000 0.432 29 E N -0.873 119.210 120.200 -0.194 0.000 2.085 29 E HA -0.449 nan 4.350 nan 0.000 0.194 29 E C 2.385 178.919 176.600 -0.110 0.000 0.994 29 E CA 3.504 59.807 56.400 -0.162 0.000 0.801 29 E CB -0.311 29.313 29.700 -0.127 0.000 0.743 29 E HN 0.041 8.294 8.360 -0.178 0.000 0.453 30 K N -0.495 119.850 120.400 -0.091 0.000 2.097 30 K HA -0.185 nan 4.320 nan 0.000 0.205 30 K C 2.349 178.915 176.600 -0.057 0.000 1.050 30 K CA 2.199 58.448 56.287 -0.064 0.000 0.938 30 K CB -0.504 31.961 32.500 -0.059 0.000 0.718 30 K HN -0.635 7.468 8.250 -0.098 0.089 0.442 31 I N 0.054 120.580 120.570 -0.072 0.000 2.226 31 I HA -0.513 nan 4.170 nan 0.000 0.245 31 I C 1.835 177.945 176.117 -0.012 0.000 1.100 31 I CA 4.289 65.559 61.300 -0.049 0.000 1.374 31 I CB 0.010 37.976 38.000 -0.057 0.000 1.057 31 I HN -0.239 7.915 8.210 -0.092 0.000 0.413 32 I N -1.041 119.513 120.570 -0.026 0.000 2.226 32 I HA -0.606 nan 4.170 nan 0.000 0.245 32 I C 2.124 178.241 176.117 0.000 0.000 1.100 32 I CA 4.372 65.687 61.300 0.024 0.000 1.374 32 I CB -0.403 37.590 38.000 -0.010 0.000 1.057 32 I HN -0.168 7.994 8.210 -0.080 0.000 0.413 33 E N 0.539 120.716 120.200 -0.038 0.000 2.017 33 E HA -0.435 nan 4.350 nan 0.000 0.193 33 E C 2.176 178.805 176.600 0.048 0.000 0.997 33 E CA 3.679 60.044 56.400 -0.058 0.000 0.804 33 E CB -0.106 29.567 29.700 -0.044 0.000 0.757 33 E HN -0.162 8.169 8.360 -0.049 0.000 0.448 34 E N -2.385 117.850 120.200 0.059 0.000 2.077 34 E HA -0.290 nan 4.350 nan 0.000 0.193 34 E C 2.093 178.780 176.600 0.145 0.000 0.989 34 E CA 2.436 58.890 56.400 0.090 0.000 0.800 34 E CB -0.074 29.640 29.700 0.023 0.000 0.746 34 E HN -0.187 8.183 8.360 0.017 0.000 0.452 35 N N -4.419 114.354 118.700 0.121 0.000 2.280 35 N HA 0.068 nan 4.740 nan 0.000 0.192 35 N C -0.303 175.337 175.510 0.218 0.000 1.109 35 N CA -0.071 53.048 53.050 0.115 0.000 0.855 35 N CB 1.189 39.706 38.487 0.051 0.000 0.974 35 N HN -0.028 8.401 8.380 0.082 0.000 0.482 36 H N -2.861 116.225 119.070 0.027 0.000 2.677 36 H HA -0.318 nan 4.556 nan 0.000 0.321 36 H C -1.211 174.154 175.328 0.061 0.000 1.171 36 H CA 1.047 57.119 56.048 0.040 0.000 1.139 36 H CB -2.883 26.893 29.762 0.023 0.000 1.515 36 H HN -0.116 8.170 8.280 0.258 0.149 0.423 37 T N 1.358 116.014 114.554 0.170 0.000 2.780 37 T HA 0.052 nan 4.350 nan 0.000 0.294 37 T C -0.673 174.136 174.700 0.181 0.000 0.949 37 T CA 0.533 62.739 62.100 0.177 0.000 1.074 37 T CB 0.491 69.509 68.868 0.250 0.000 0.910 37 T HN -0.540 7.792 8.240 0.154 0.000 0.501 38 K N 5.191 125.627 120.400 0.060 0.000 2.156 38 K HA 0.489 nan 4.320 nan 0.000 0.271 38 K C 0.072 176.516 176.600 -0.261 0.000 0.995 38 K CA -4.047 52.225 56.287 -0.025 0.000 0.890 38 K CB -0.841 31.636 32.500 -0.040 0.000 1.073 38 K HN 0.148 8.418 8.250 0.034 0.000 0.454 39 P HA -0.282 nan 4.420 nan 0.000 0.215 39 P C 1.154 178.092 177.300 -0.603 0.000 1.157 39 P CA 2.814 65.197 63.100 -1.196 0.000 0.874 39 P CB -0.076 30.803 31.700 -1.368 0.000 0.790 40 E N -2.362 117.634 120.200 -0.341 0.000 2.273 40 E HA -0.237 nan 4.350 nan 0.000 0.198 40 E C 1.042 177.543 176.600 -0.165 0.000 1.002 40 E CA 2.382 58.658 56.400 -0.207 0.000 0.828 40 E CB -1.456 28.161 29.700 -0.139 0.000 0.747 40 E HN 0.504 8.680 8.360 -0.307 0.000 0.491 41 D N -1.039 119.261 120.400 -0.167 0.000 2.340 41 D HA 0.122 nan 4.640 nan 0.000 0.220 41 D C -1.359 174.882 176.300 -0.098 0.000 1.039 41 D CA 0.262 54.201 54.000 -0.102 0.000 0.866 41 D CB 0.668 41.430 40.800 -0.064 0.000 0.913 41 D HN -0.290 7.773 8.370 -0.215 0.177 0.523 42 V N 0.681 120.499 119.914 -0.161 0.000 2.364 42 V HA 0.154 nan 4.120 nan 0.000 0.272 42 V C 0.805 176.860 176.094 -0.065 0.000 1.036 42 V CA 0.226 62.464 62.300 -0.103 0.000 0.880 42 V CB 0.249 31.970 31.823 -0.170 0.000 0.991 42 V HN -0.224 7.655 8.190 -0.236 0.169 0.460 43 V N 8.522 128.422 119.914 -0.022 0.000 2.261 43 V HA -0.180 nan 4.120 nan 0.000 0.246 43 V C -0.120 175.975 176.094 0.003 0.000 1.047 43 V CA 2.711 65.005 62.300 -0.011 0.000 1.015 43 V CB 0.373 32.197 31.823 0.002 0.000 0.642 43 V HN 0.882 9.066 8.190 -0.010 0.000 0.446 44 Q N -8.519 111.296 119.800 0.025 0.000 2.900 44 Q HA 0.303 nan 4.340 nan 0.000 0.297 44 Q C -2.752 173.290 176.000 0.069 0.000 0.889 44 Q CA -0.593 55.235 55.803 0.042 0.000 0.777 44 Q CB 2.895 31.651 28.738 0.030 0.000 1.518 44 Q HN -0.778 7.511 8.270 0.032 0.000 0.430 45 M N -0.209 119.436 119.600 0.076 0.000 2.484 45 M HA 0.745 nan 4.480 nan 0.000 0.289 45 M C -2.532 173.801 176.300 0.056 0.000 1.206 45 M CA -0.573 54.776 55.300 0.082 0.000 0.892 45 M CB 4.341 37.016 32.600 0.124 0.000 1.712 45 M HN 0.212 8.542 8.290 0.066 0.000 0.462 46 L N 1.889 123.141 121.223 0.049 0.000 2.381 46 L HA 0.820 nan 4.340 nan 0.000 0.268 46 L C -1.870 175.023 176.870 0.039 0.000 0.997 46 L CA -1.066 53.797 54.840 0.038 0.000 0.818 46 L CB 3.242 45.322 42.059 0.035 0.000 1.310 46 L HN 0.277 8.538 8.230 0.052 0.000 0.416 47 L N 1.520 122.767 121.223 0.040 0.000 2.385 47 L HA 0.662 nan 4.340 nan 0.000 0.273 47 L C -1.782 175.116 176.870 0.048 0.000 0.990 47 L CA -0.816 54.049 54.840 0.040 0.000 0.821 47 L CB 3.128 45.213 42.059 0.043 0.000 1.279 47 L HN 0.436 8.691 8.230 0.040 0.000 0.412 48 S N 1.444 117.168 115.700 0.039 0.000 2.607 48 S HA 0.895 nan 4.470 nan 0.000 0.303 48 S C -1.618 172.998 174.600 0.026 0.000 1.086 48 S CA -2.083 56.141 58.200 0.039 0.000 0.995 48 S CB 2.680 65.900 63.200 0.033 0.000 1.084 48 S HN 0.597 8.927 8.310 0.033 0.000 0.507 49 A N -0.746 122.083 122.820 0.015 0.000 2.475 49 A HA 0.762 nan 4.320 nan 0.000 0.301 49 A C -0.831 176.735 177.584 -0.029 0.000 1.059 49 A CA -1.397 50.630 52.037 -0.016 0.000 0.710 49 A CB 3.079 22.053 19.000 -0.043 0.000 1.288 49 A HN 0.004 8.168 8.150 0.023 0.000 0.408 50 T N -0.755 113.778 114.554 -0.036 0.000 2.937 50 T HA 0.069 nan 4.350 nan 0.000 0.316 50 T C -0.516 174.141 174.700 -0.072 0.000 1.079 50 T CA -1.171 60.907 62.100 -0.037 0.000 1.131 50 T CB -1.328 67.523 68.868 -0.028 0.000 1.000 50 T HN 0.366 8.589 8.240 -0.029 0.000 0.549 51 P HA -0.072 nan 4.420 nan 0.000 0.242 51 P C -1.081 176.186 177.300 -0.056 0.000 1.198 51 P CA 1.379 64.463 63.100 -0.027 0.000 0.756 51 P CB -0.685 31.036 31.700 0.035 0.000 0.911 52 D N -3.456 116.864 120.400 -0.134 0.000 2.431 52 D HA -0.020 nan 4.640 nan 0.000 0.213 52 D C -0.649 175.489 176.300 -0.270 0.000 1.130 52 D CA -0.913 53.031 54.000 -0.093 0.000 0.834 52 D CB 0.225 41.012 40.800 -0.022 0.000 0.985 52 D HN -0.171 8.001 8.370 -0.135 0.117 0.504 53 L N 0.095 121.006 121.223 -0.520 0.000 2.325 53 L HA 0.227 nan 4.340 nan 0.000 0.281 53 L C -0.560 175.875 176.870 -0.725 0.000 1.004 53 L CA -0.663 53.920 54.840 -0.429 0.000 0.823 53 L CB 1.766 43.687 42.059 -0.230 0.000 1.236 53 L HN -0.628 7.231 8.230 -0.521 0.058 0.415 54 H N 4.270 123.289 119.070 -0.085 0.000 3.771 54 H HA 0.117 nan 4.556 nan 0.000 0.260 54 H C 0.582 175.822 175.328 -0.145 0.000 1.158 54 H CA 0.339 56.313 56.048 -0.123 0.000 1.170 54 H CB 1.661 31.369 29.762 -0.090 0.000 1.539 54 H HN 0.332 9.048 8.280 -0.154 -0.528 0.634 55 A N 2.227 125.021 122.820 -0.043 0.000 1.902 55 A HA -0.150 nan 4.320 nan 0.000 0.217 55 A C -0.618 176.913 177.584 -0.089 0.000 1.181 55 A CA 2.625 54.634 52.037 -0.048 0.000 0.623 55 A CB 0.724 19.704 19.000 -0.033 0.000 0.818 55 A HN -0.294 8.094 8.150 -0.061 -0.275 0.443 56 V N -3.858 115.982 119.914 -0.123 0.000 3.120 56 V HA 0.275 nan 4.120 nan 0.000 0.303 56 V C -1.957 174.049 176.094 -0.148 0.000 1.238 56 V CA -1.778 60.456 62.300 -0.109 0.000 1.008 56 V CB 2.620 34.433 31.823 -0.017 0.000 1.064 56 V HN -0.580 7.530 8.190 -0.133 0.000 0.434 57 F N 3.557 123.507 119.950 -0.000 0.000 2.495 57 F HA 0.282 nan 4.527 nan 0.000 0.365 57 F C 0.032 175.825 175.800 -0.011 0.000 1.090 57 F CA -2.190 55.808 58.000 -0.004 0.000 1.235 57 F CB -0.566 38.435 39.000 0.002 0.000 1.119 57 F HN -0.044 8.301 8.300 0.076 0.000 0.562 58 P HA -0.282 nan 4.420 nan 0.000 0.218 58 P C 0.075 177.420 177.300 0.075 0.000 1.148 58 P CA 2.192 65.341 63.100 0.081 0.000 0.822 58 P CB -0.023 31.709 31.700 0.053 0.000 0.784 59 A N -3.112 119.768 122.820 0.100 0.000 2.093 59 A HA -0.310 nan 4.320 nan 0.000 0.222 59 A C 2.232 179.837 177.584 0.035 0.000 1.162 59 A CA 2.744 54.810 52.037 0.048 0.000 0.655 59 A CB -0.891 18.114 19.000 0.009 0.000 0.805 59 A HN -0.275 7.945 8.150 0.152 0.021 0.461 60 K N -1.332 119.104 120.400 0.061 0.000 2.211 60 K HA -0.289 nan 4.320 nan 0.000 0.204 60 K C 2.132 178.739 176.600 0.011 0.000 1.047 60 K CA 2.537 58.849 56.287 0.042 0.000 0.935 60 K CB -0.095 32.445 32.500 0.067 0.000 0.728 60 K HN -0.587 7.679 8.250 0.107 0.049 0.452 61 A N -1.300 121.520 122.820 0.000 0.000 2.015 61 A HA -0.102 nan 4.320 nan 0.000 0.219 61 A C 2.208 179.757 177.584 -0.057 0.000 1.163 61 A CA 2.664 54.683 52.037 -0.031 0.000 0.646 61 A CB -0.545 18.430 19.000 -0.042 0.000 0.806 61 A HN -0.197 7.925 8.150 0.013 0.035 0.448 62 V N -0.681 119.206 119.914 -0.045 0.000 2.392 62 V HA -0.397 nan 4.120 nan 0.000 0.249 62 V C 2.254 178.337 176.094 -0.018 0.000 1.059 62 V CA 3.770 66.040 62.300 -0.050 0.000 1.051 62 V CB -0.965 30.876 31.823 0.029 0.000 0.658 62 V HN -0.422 7.612 8.190 -0.020 0.143 0.455 63 R N -3.291 117.206 120.500 -0.005 0.000 2.357 63 R HA -0.178 nan 4.340 nan 0.000 0.202 63 R C 1.508 177.801 176.300 -0.013 0.000 1.047 63 R CA 0.968 57.066 56.100 -0.002 0.000 1.034 63 R CB -1.444 28.850 30.300 -0.011 0.000 0.875 63 R HN -0.567 7.684 8.270 -0.006 0.015 0.473 64 E N -3.183 116.996 120.200 -0.035 0.000 2.442 64 E HA 0.024 nan 4.350 nan 0.000 0.195 64 E C 0.266 176.833 176.600 -0.055 0.000 1.030 64 E CA -0.377 55.997 56.400 -0.043 0.000 0.869 64 E CB 0.658 30.325 29.700 -0.056 0.000 0.857 64 E HN -0.538 7.607 8.360 -0.049 0.185 0.505 65 L N 1.384 122.560 121.223 -0.078 0.000 2.264 65 L HA 0.131 nan 4.340 nan 0.000 0.289 65 L C -0.407 176.508 176.870 0.074 0.000 1.044 65 L CA -0.505 54.272 54.840 -0.104 0.000 0.807 65 L CB 0.432 42.235 42.059 -0.426 0.000 1.192 65 L HN -0.464 7.669 8.230 -0.067 0.057 0.425 66 S N 3.800 119.557 115.700 0.096 0.000 2.548 66 S HA 0.137 nan 4.470 nan 0.000 0.277 66 S C 0.544 175.286 174.600 0.237 0.000 1.315 66 S CA 1.180 59.457 58.200 0.128 0.000 1.050 66 S CB 0.383 63.629 63.200 0.076 0.000 0.918 66 S HN 0.687 9.028 8.310 0.052 0.000 0.497 67 G N 2.027 110.941 108.800 0.191 0.000 2.213 67 G HA2 -0.234 nan 3.960 nan 0.000 0.236 67 G HA3 -0.234 nan 3.960 nan 0.000 0.236 67 G C 0.116 175.093 174.900 0.128 0.000 0.991 67 G CA 0.120 45.314 45.100 0.156 0.000 0.629 67 G HN 0.019 8.527 8.290 0.136 -0.136 0.517 68 W N 0.318 121.623 121.300 0.008 0.000 3.239 68 W HA 0.187 nan 4.660 nan 0.000 0.348 68 W C 0.627 177.133 176.519 -0.022 0.000 1.183 68 W CA -0.209 57.141 57.345 0.008 0.000 1.819 68 W CB 0.067 29.525 29.460 -0.004 0.000 1.091 68 W HN -0.731 7.652 8.180 0.450 0.067 0.629 69 Q N -0.098 119.749 119.800 0.078 0.000 2.437 69 Q HA -0.326 nan 4.340 nan 0.000 0.210 69 Q C -0.149 175.705 176.000 -0.242 0.000 0.972 69 Q CA 2.193 57.920 55.803 -0.127 0.000 0.903 69 Q CB -1.542 27.028 28.738 -0.279 0.000 0.967 69 Q HN 0.317 8.570 8.270 0.087 0.069 0.486 70 Y N -4.294 116.013 120.300 0.013 0.000 2.612 70 Y HA 0.123 nan 4.550 nan 0.000 0.250 70 Y C -0.560 175.323 175.900 -0.029 0.000 1.175 70 Y CA -1.038 57.053 58.100 -0.014 0.000 1.205 70 Y CB 0.521 38.960 38.460 -0.036 0.000 1.201 70 Y HN -0.524 7.782 8.280 0.129 0.051 0.532 71 V N 4.162 124.138 119.914 0.104 0.000 2.470 71 V HA 0.163 nan 4.120 nan 0.000 0.276 71 V C -1.696 174.447 176.094 0.081 0.000 1.040 71 V CA -2.221 60.115 62.300 0.060 0.000 1.008 71 V CB -0.422 31.465 31.823 0.108 0.000 0.990 71 V HN -0.500 7.692 8.190 0.112 0.065 0.477 72 P HA 0.136 nan 4.420 nan 0.000 0.271 72 P C -1.761 175.570 177.300 0.051 0.000 1.226 72 P CA -0.012 63.114 63.100 0.044 0.000 0.765 72 P CB 0.179 31.895 31.700 0.028 0.000 0.835 73 V N -5.105 114.830 119.914 0.034 0.000 2.925 73 V HA 0.674 nan 4.120 nan 0.000 0.311 73 V C -1.466 174.622 176.094 -0.011 0.000 1.104 73 V CA -2.307 60.010 62.300 0.029 0.000 0.954 73 V CB 3.436 35.283 31.823 0.041 0.000 1.022 73 V HN -0.025 8.176 8.190 0.018 0.000 0.427 74 T N 3.154 117.701 114.554 -0.012 0.000 2.853 74 T HA 0.399 nan 4.350 nan 0.000 0.311 74 T C -2.209 172.485 174.700 -0.010 0.000 1.307 74 T CA -0.252 61.821 62.100 -0.044 0.000 1.019 74 T CB 2.429 71.276 68.868 -0.036 0.000 1.264 74 T HN 0.183 8.428 8.240 0.009 0.000 0.497 75 C N 3.790 123.082 119.300 -0.012 0.000 2.470 75 C HA 0.873 nan 4.460 nan 0.000 0.341 75 C C -0.985 174.052 174.990 0.079 0.000 1.190 75 C CA -1.604 57.456 59.018 0.069 0.000 1.904 75 C CB 1.950 29.803 27.740 0.189 0.000 2.354 75 C HN 0.323 8.512 8.230 -0.067 0.000 0.509 76 M N -0.717 118.935 119.600 0.086 0.000 2.622 76 M HA 0.465 nan 4.480 nan 0.000 0.276 76 M C -2.646 173.695 176.300 0.068 0.000 1.265 76 M CA -1.076 54.267 55.300 0.071 0.000 0.850 76 M CB 2.637 35.265 32.600 0.047 0.000 1.720 76 M HN 0.696 9.038 8.290 0.087 0.000 0.465 77 Q N 0.352 120.185 119.800 0.056 0.000 2.278 77 Q HA 0.171 nan 4.340 nan 0.000 0.257 77 Q C -1.159 174.858 176.000 0.028 0.000 0.928 77 Q CA -0.751 55.076 55.803 0.039 0.000 0.932 77 Q CB 1.852 30.616 28.738 0.043 0.000 1.221 77 Q HN -0.056 8.247 8.270 0.055 0.000 0.434 78 E N 7.600 127.811 120.200 0.019 0.000 2.390 78 E HA -0.075 nan 4.350 nan 0.000 0.261 78 E C -1.009 175.600 176.600 0.015 0.000 1.076 78 E CA -0.310 56.100 56.400 0.017 0.000 0.905 78 E CB 0.902 30.609 29.700 0.012 0.000 0.984 78 E HN -0.093 8.164 8.360 0.012 0.111 0.427 79 M N 0.727 120.336 119.600 0.014 0.000 2.243 79 M HA 0.070 nan 4.480 nan 0.000 0.341 79 M C -0.941 175.365 176.300 0.011 0.000 1.130 79 M CA -0.306 55.002 55.300 0.013 0.000 1.162 79 M CB 0.830 33.437 32.600 0.012 0.000 1.497 79 M HN -0.155 8.144 8.290 0.014 0.000 0.456 80 D N 1.773 122.180 120.400 0.012 0.000 2.380 80 D HA 0.108 nan 4.640 nan 0.000 0.230 80 D C -0.711 175.593 176.300 0.007 0.000 1.154 80 D CA -0.389 53.617 54.000 0.010 0.000 0.859 80 D CB 0.232 41.040 40.800 0.013 0.000 1.045 80 D HN 0.026 8.404 8.370 0.014 0.000 0.495 81 V N 6.226 126.143 119.914 0.005 0.000 2.435 81 V HA 0.143 nan 4.120 nan 0.000 0.290 81 V C 0.167 176.262 176.094 0.001 0.000 1.030 81 V CA -0.834 61.468 62.300 0.002 0.000 0.881 81 V CB 2.304 34.127 31.823 0.001 0.000 0.983 81 V HN 0.054 8.246 8.190 0.004 0.000 0.445 82 T N 8.274 122.828 114.554 0.001 0.000 2.738 82 T HA -0.143 nan 4.350 nan 0.000 0.277 82 T C 0.880 175.579 174.700 -0.002 0.000 0.981 82 T CA 2.161 64.261 62.100 0.000 0.000 1.211 82 T CB -0.724 68.144 68.868 0.000 0.000 0.932 82 T HN 0.583 8.823 8.240 0.001 0.000 0.522 83 G N 5.286 114.085 108.800 -0.002 0.000 2.147 83 G HA2 -0.285 nan 3.960 nan 0.000 0.244 83 G HA3 -0.285 nan 3.960 nan 0.000 0.244 83 G C -0.328 174.568 174.900 -0.006 0.000 1.005 83 G CA -0.386 44.712 45.100 -0.004 0.000 0.713 83 G HN 0.189 8.478 8.290 -0.001 0.000 0.515 84 G N -0.792 108.005 108.800 -0.004 0.000 2.547 84 G HA2 0.055 nan 3.960 nan 0.000 0.291 84 G HA3 0.055 nan 3.960 nan 0.000 0.291 84 G C -0.987 173.911 174.900 -0.004 0.000 1.211 84 G CA -1.042 44.055 45.100 -0.005 0.000 0.950 84 G HN -0.316 7.973 8.290 -0.002 0.000 0.504 85 L N -0.527 120.694 121.223 -0.004 0.000 2.367 85 L HA 0.029 nan 4.340 nan 0.000 0.275 85 L C -0.693 176.176 176.870 -0.002 0.000 1.129 85 L CA 0.006 54.845 54.840 -0.002 0.000 0.839 85 L CB 1.173 43.233 42.059 0.001 0.000 1.133 85 L HN 0.002 8.230 8.230 -0.004 0.000 0.453 86 K N 2.855 123.253 120.400 -0.003 0.000 2.098 86 K HA 0.080 nan 4.320 nan 0.000 0.257 86 K C -0.174 176.420 176.600 -0.010 0.000 0.999 86 K CA -1.558 54.725 56.287 -0.007 0.000 0.924 86 K CB 0.418 32.915 32.500 -0.005 0.000 1.028 86 K HN 0.059 8.307 8.250 -0.003 0.000 0.466 87 K N -3.207 117.181 120.400 -0.020 0.000 3.148 87 K HA -0.476 nan 4.320 nan 0.000 0.267 87 K C -1.103 175.486 176.600 -0.018 0.000 0.996 87 K CA 0.661 56.932 56.287 -0.027 0.000 0.737 87 K CB -2.109 30.379 32.500 -0.021 0.000 1.308 87 K HN 0.126 8.762 8.250 -0.025 -0.400 0.470 88 C N -2.219 117.072 119.300 -0.014 0.000 2.351 88 C HA 0.790 nan 4.460 nan 0.000 0.326 88 C C -1.361 173.628 174.990 -0.001 0.000 1.272 88 C CA -1.719 57.299 59.018 0.001 0.000 1.650 88 C CB 1.822 29.568 27.740 0.011 0.000 2.257 88 C HN -0.097 8.121 8.230 -0.020 0.000 0.505 89 I N 7.883 128.457 120.570 0.006 0.000 2.406 89 I HA 0.566 nan 4.170 nan 0.000 0.290 89 I C -1.970 174.158 176.117 0.018 0.000 0.999 89 I CA -0.691 60.613 61.300 0.006 0.000 1.124 89 I CB 2.251 40.249 38.000 -0.002 0.000 1.289 89 I HN 1.001 9.218 8.210 0.011 0.000 0.441 90 R N 5.489 126.003 120.500 0.024 0.000 2.711 90 R HA 0.850 nan 4.340 nan 0.000 0.284 90 R C -2.249 174.064 176.300 0.022 0.000 0.968 90 R CA -1.598 54.521 56.100 0.032 0.000 0.924 90 R CB 3.491 33.820 30.300 0.047 0.000 1.162 90 R HN 0.072 8.355 8.270 0.022 0.000 0.465 91 V N 1.869 121.792 119.914 0.015 0.000 2.823 91 V HA 0.770 nan 4.120 nan 0.000 0.312 91 V C -2.412 173.701 176.094 0.031 0.000 1.072 91 V CA -2.597 59.714 62.300 0.019 0.000 0.937 91 V CB 3.947 35.771 31.823 0.001 0.000 1.013 91 V HN 0.374 8.569 8.190 0.008 0.000 0.430 92 M N 8.576 128.201 119.600 0.041 0.000 2.006 92 M HA 0.535 nan 4.480 nan 0.000 0.314 92 M C -2.236 174.101 176.300 0.061 0.000 0.926 92 M CA -1.239 54.092 55.300 0.051 0.000 0.906 92 M CB 2.137 34.764 32.600 0.045 0.000 1.422 92 M HN 0.222 8.536 8.290 0.041 0.000 0.397 93 M N 7.147 126.791 119.600 0.072 0.000 2.264 93 M HA 0.603 nan 4.480 nan 0.000 0.352 93 M C -2.022 174.328 176.300 0.082 0.000 1.173 93 M CA -0.926 54.428 55.300 0.091 0.000 1.075 93 M CB 3.381 36.048 32.600 0.111 0.000 1.621 93 M HN 0.812 9.147 8.290 0.074 0.000 0.457 94 T N 7.907 122.504 114.554 0.073 0.000 2.791 94 T HA 0.713 nan 4.350 nan 0.000 0.288 94 T C -1.842 172.884 174.700 0.043 0.000 0.999 94 T CA -0.428 61.704 62.100 0.054 0.000 0.952 94 T CB 0.258 69.151 68.868 0.042 0.000 0.938 94 T HN 0.557 8.844 8.240 0.078 0.000 0.444 95 V N 0.652 120.590 119.914 0.039 0.000 2.823 95 V HA 0.878 nan 4.120 nan 0.000 0.312 95 V C -2.167 173.935 176.094 0.013 0.000 1.072 95 V CA -3.183 59.131 62.300 0.025 0.000 0.937 95 V CB 3.275 35.122 31.823 0.040 0.000 1.013 95 V HN 1.039 9.254 8.190 0.042 0.000 0.430 96 Q N 3.902 123.702 119.800 -0.000 0.000 2.307 96 Q HA 0.308 nan 4.340 nan 0.000 0.259 96 Q C -1.148 174.852 176.000 -0.000 0.000 0.998 96 Q CA 0.109 55.910 55.803 -0.003 0.000 0.923 96 Q CB 0.925 29.655 28.738 -0.013 0.000 1.196 96 Q HN 0.232 8.496 8.270 -0.010 0.000 0.416 97 T N 7.007 121.563 114.554 0.002 0.000 2.792 97 T HA 0.259 nan 4.350 nan 0.000 0.303 97 T C -2.346 172.354 174.700 -0.000 0.000 1.310 97 T CA -0.747 61.354 62.100 0.002 0.000 1.007 97 T CB 1.926 70.796 68.868 0.004 0.000 1.335 97 T HN 0.291 8.533 8.240 0.004 0.000 0.504 98 D N 0.118 120.516 120.400 -0.004 0.000 2.423 98 D HA 0.120 nan 4.640 nan 0.000 0.208 98 D C 0.719 177.014 176.300 -0.007 0.000 1.068 98 D CA 0.615 54.612 54.000 -0.005 0.000 0.860 98 D CB 1.079 41.874 40.800 -0.007 0.000 0.992 98 D HN 0.132 8.499 8.370 -0.005 0.000 0.504 99 V N 3.127 123.035 119.914 -0.011 0.000 2.572 99 V HA 0.106 nan 4.120 nan 0.000 0.291 99 V C -2.160 173.929 176.094 -0.009 0.000 1.039 99 V CA -1.865 60.426 62.300 -0.016 0.000 1.055 99 V CB -0.402 31.405 31.823 -0.026 0.000 0.969 99 V HN -0.708 7.476 8.190 -0.010 0.000 0.482 100 P HA -0.087 nan 4.420 nan 0.000 0.266 100 P C 0.348 177.652 177.300 0.007 0.000 1.186 100 P CA 0.325 63.426 63.100 0.002 0.000 0.767 100 P CB 0.754 32.456 31.700 0.002 0.000 0.820 101 Q N 3.609 123.422 119.800 0.021 0.000 2.112 101 Q HA -0.399 nan 4.340 nan 0.000 0.206 101 Q C 1.565 177.595 176.000 0.050 0.000 0.987 101 Q CA 3.992 59.819 55.803 0.041 0.000 0.858 101 Q CB -0.193 28.573 28.738 0.047 0.000 0.905 101 Q HN 0.622 8.904 8.270 0.020 0.000 0.420 102 D N -3.759 116.664 120.400 0.039 0.000 2.363 102 D HA -0.109 nan 4.640 nan 0.000 0.220 102 D C 0.796 177.111 176.300 0.024 0.000 0.994 102 D CA 1.644 55.671 54.000 0.044 0.000 0.890 102 D CB -1.126 39.695 40.800 0.034 0.000 0.906 102 D HN 0.260 8.641 8.370 0.030 0.007 0.530 103 Q N -2.617 117.184 119.800 0.001 0.000 2.219 103 Q HA 0.038 nan 4.340 nan 0.000 0.209 103 Q C -0.475 175.493 176.000 -0.053 0.000 0.854 103 Q CA -0.458 55.334 55.803 -0.018 0.000 0.960 103 Q CB 1.219 29.946 28.738 -0.019 0.000 1.116 103 Q HN -0.285 7.796 8.270 0.001 0.190 0.500 104 I N 0.361 120.879 120.570 -0.087 0.000 2.529 104 I HA -0.150 nan 4.170 nan 0.000 0.284 104 I C -0.399 175.537 176.117 -0.303 0.000 1.082 104 I CA -0.700 60.483 61.300 -0.195 0.000 1.406 104 I CB -0.165 37.684 38.000 -0.252 0.000 1.405 104 I HN -0.892 7.227 8.210 -0.052 0.060 0.548 105 R N 7.354 127.706 120.500 -0.248 0.000 2.230 105 R HA 0.085 nan 4.340 nan 0.000 0.337 105 R C -1.270 174.888 176.300 -0.236 0.000 1.063 105 R CA -1.120 54.870 56.100 -0.182 0.000 0.935 105 R CB 0.111 30.367 30.300 -0.073 0.000 1.121 105 R HN -0.078 8.402 8.270 -0.187 -0.322 0.486 106 H N 2.957 122.022 119.070 -0.010 0.000 2.610 106 H HA 0.021 nan 4.556 nan 0.000 0.336 106 H C -0.452 174.720 175.328 -0.260 0.000 1.087 106 H CA 0.619 56.606 56.048 -0.102 0.000 1.405 106 H CB 0.997 30.771 29.762 0.020 0.000 1.460 106 H HN 0.117 8.386 8.280 -0.019 0.000 0.538 107 V N 4.729 124.425 119.914 -0.363 0.000 2.459 107 V HA 0.256 nan 4.120 nan 0.000 0.295 107 V C -1.690 174.016 176.094 -0.647 0.000 1.029 107 V CA -0.609 61.478 62.300 -0.355 0.000 0.874 107 V CB 2.103 33.818 31.823 -0.180 0.000 0.985 107 V HN 0.242 8.220 8.190 -0.353 0.000 0.438 108 Y N 4.246 124.566 120.300 0.032 0.000 2.338 108 Y HA 0.624 nan 4.550 nan 0.000 0.333 108 Y C -0.875 175.032 175.900 0.011 0.000 0.968 108 Y CA -1.106 57.007 58.100 0.021 0.000 1.123 108 Y CB 2.109 40.581 38.460 0.021 0.000 1.165 108 Y HN 0.090 8.361 8.280 -0.016 0.000 0.452 109 L N 2.499 123.785 121.223 0.105 0.000 2.309 109 L HA 0.339 nan 4.340 nan 0.000 0.261 109 L C -0.426 176.479 176.870 0.059 0.000 1.021 109 L CA -1.248 53.628 54.840 0.061 0.000 0.823 109 L CB 3.112 45.180 42.059 0.015 0.000 1.366 109 L HN 0.741 9.032 8.230 0.100 0.000 0.423 110 E N -2.365 117.857 120.200 0.038 0.000 3.303 110 E HA -0.487 nan 4.350 nan 0.000 0.309 110 E C 1.518 178.137 176.600 0.032 0.000 1.470 110 E CA 2.178 58.594 56.400 0.027 0.000 1.869 110 E CB -1.072 28.639 29.700 0.018 0.000 1.914 110 E HN 0.327 8.707 8.360 0.033 0.000 0.498 111 K N 0.584 120.998 120.400 0.024 0.000 2.442 111 K HA -0.213 nan 4.320 nan 0.000 0.198 111 K C 1.904 178.521 176.600 0.028 0.000 1.042 111 K CA 2.112 58.411 56.287 0.020 0.000 0.958 111 K CB -0.102 32.405 32.500 0.011 0.000 0.766 111 K HN -0.014 8.248 8.250 0.020 0.000 0.474 112 A N -0.673 122.180 122.820 0.054 0.000 2.239 112 A HA 0.051 nan 4.320 nan 0.000 0.209 112 A C 1.460 179.096 177.584 0.086 0.000 1.171 112 A CA 1.546 53.632 52.037 0.081 0.000 0.768 112 A CB -0.782 18.314 19.000 0.160 0.000 0.790 112 A HN -0.432 7.702 8.150 0.058 0.051 0.478 113 V N -6.118 113.839 119.914 0.072 0.000 3.330 113 V HA -0.209 nan 4.120 nan 0.000 0.273 113 V C 0.857 176.943 176.094 -0.013 0.000 1.179 113 V CA 2.520 64.855 62.300 0.058 0.000 1.174 113 V CB -1.207 30.647 31.823 0.050 0.000 0.794 113 V HN -0.260 7.907 8.190 0.062 0.061 0.527 114 V N 0.345 120.239 119.914 -0.033 0.000 3.620 114 V HA 0.036 nan 4.120 nan 0.000 0.286 114 V C -0.469 175.552 176.094 -0.122 0.000 1.288 114 V CA 1.011 63.275 62.300 -0.060 0.000 1.178 114 V CB 0.033 31.835 31.823 -0.035 0.000 0.986 114 V HN -0.522 7.589 8.190 -0.012 0.073 0.431 115 L N 0.000 121.087 121.223 -0.228 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.595 54.840 -0.409 0.000 0.813 115 L CB 0.000 41.768 42.059 -0.484 0.000 0.961 115 L HN 0.000 8.002 8.230 -0.223 0.094 0.502