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 2cht_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 0.000 176.308 176.300 0.013 0.000 1.140 2 M CA 0.000 55.307 55.300 0.012 0.000 0.988 2 M CB 0.000 32.609 32.600 0.015 0.000 1.302 3 I N -0.275 120.304 120.570 0.016 0.000 2.436 3 I HA 0.669 nan 4.170 nan 0.000 0.289 3 I C -1.163 174.970 176.117 0.026 0.000 1.010 3 I CA -0.688 60.623 61.300 0.018 0.000 1.098 3 I CB 1.292 39.300 38.000 0.014 0.000 1.266 3 I HN 0.034 8.255 8.210 0.017 0.000 0.434 4 R N 4.064 124.583 120.500 0.032 0.000 2.795 4 R HA 0.431 nan 4.340 nan 0.000 0.275 4 R C -0.863 175.470 176.300 0.055 0.000 0.981 4 R CA -2.231 53.896 56.100 0.046 0.000 0.917 4 R CB 4.333 34.660 30.300 0.046 0.000 1.202 4 R HN 1.030 9.318 8.270 0.030 0.000 0.469 5 G N 0.303 109.150 108.800 0.078 0.000 2.448 5 G HA2 0.728 nan 3.960 nan 0.000 0.285 5 G HA3 0.728 nan 3.960 nan 0.000 0.285 5 G C -1.628 173.355 174.900 0.137 0.000 1.176 5 G CA -1.195 43.961 45.100 0.093 0.000 0.852 5 G HN 0.267 8.608 8.290 0.085 0.000 0.530 6 I N -0.429 120.214 120.570 0.121 0.000 2.499 6 I HA 0.315 nan 4.170 nan 0.000 0.288 6 I C -1.303 174.923 176.117 0.181 0.000 1.048 6 I CA -0.748 60.621 61.300 0.114 0.000 1.062 6 I CB 2.928 40.928 38.000 -0.000 0.000 1.238 6 I HN 0.544 8.812 8.210 0.097 0.000 0.426 7 R N 4.838 125.570 120.500 0.386 0.000 2.540 7 R HA 0.817 nan 4.340 nan 0.000 0.287 7 R C -0.941 175.381 176.300 0.037 0.000 0.980 7 R CA -2.570 53.641 56.100 0.185 0.000 0.966 7 R CB 2.511 32.916 30.300 0.174 0.000 1.106 7 R HN 0.561 9.241 8.270 0.684 0.000 0.480 8 G N -1.739 106.963 108.800 -0.163 0.000 2.695 8 G HA2 0.863 nan 3.960 nan 0.000 0.290 8 G HA3 0.863 nan 3.960 nan 0.000 0.290 8 G C -2.992 171.623 174.900 -0.475 0.000 1.410 8 G CA -0.588 44.312 45.100 -0.334 0.000 0.844 8 G HN -0.023 8.187 8.290 -0.133 0.000 0.478 9 A N -2.493 120.029 122.820 -0.498 0.000 2.582 9 A HA 0.797 nan 4.320 nan 0.000 0.297 9 A C -2.825 174.636 177.584 -0.205 0.000 1.059 9 A CA 0.218 52.039 52.037 -0.359 0.000 0.705 9 A CB 2.747 21.472 19.000 -0.459 0.000 1.279 9 A HN -0.167 7.716 8.150 -0.444 0.000 0.404 10 T N 1.331 115.819 114.554 -0.110 0.000 2.816 10 T HA 0.598 nan 4.350 nan 0.000 0.299 10 T C -2.428 172.249 174.700 -0.038 0.000 1.230 10 T CA -1.417 60.647 62.100 -0.060 0.000 1.007 10 T CB 3.082 71.914 68.868 -0.061 0.000 1.289 10 T HN 0.434 8.614 8.240 -0.100 0.000 0.508 11 T N -0.440 114.101 114.554 -0.021 0.000 2.876 11 T HA 0.858 nan 4.350 nan 0.000 0.289 11 T C -1.260 173.429 174.700 -0.018 0.000 1.014 11 T CA -2.229 59.860 62.100 -0.017 0.000 0.986 11 T CB 2.639 71.504 68.868 -0.005 0.000 1.021 11 T HN -0.079 8.151 8.240 -0.017 0.000 0.458 12 V N -1.908 117.994 119.914 -0.021 0.000 2.713 12 V HA 0.511 nan 4.120 nan 0.000 0.307 12 V C -0.870 175.215 176.094 -0.015 0.000 1.052 12 V CA -2.148 60.140 62.300 -0.020 0.000 0.967 12 V CB 1.522 33.330 31.823 -0.024 0.000 1.019 12 V HN 0.261 8.437 8.190 -0.023 0.000 0.459 13 E N 2.573 122.766 120.200 -0.012 0.000 2.250 13 E HA -0.070 nan 4.350 nan 0.000 0.192 13 E C -0.579 176.016 176.600 -0.008 0.000 0.986 13 E CA 1.322 57.717 56.400 -0.009 0.000 0.849 13 E CB 0.569 30.265 29.700 -0.007 0.000 0.797 13 E HN 0.403 8.877 8.360 -0.012 -0.121 0.482 14 R N -2.444 118.050 120.500 -0.010 0.000 2.686 14 R HA 0.213 nan 4.340 nan 0.000 0.283 14 R C -1.541 174.754 176.300 -0.009 0.000 0.978 14 R CA -1.494 54.601 56.100 -0.007 0.000 0.897 14 R CB 2.433 32.730 30.300 -0.006 0.000 1.192 14 R HN -0.617 7.757 8.270 -0.012 -0.111 0.457 15 D N 3.053 123.450 120.400 -0.005 0.000 2.600 15 D HA -0.043 nan 4.640 nan 0.000 0.226 15 D C -0.635 175.663 176.300 -0.004 0.000 1.119 15 D CA 0.115 54.111 54.000 -0.007 0.000 1.051 15 D CB -1.187 39.619 40.800 0.009 0.000 1.106 15 D HN 0.147 8.517 8.370 0.000 0.000 0.491 16 T N -0.174 114.375 114.554 -0.009 0.000 2.910 16 T HA 0.342 nan 4.350 nan 0.000 0.287 16 T C 0.441 175.134 174.700 -0.011 0.000 1.050 16 T CA -2.262 59.833 62.100 -0.008 0.000 1.011 16 T CB 3.266 72.130 68.868 -0.007 0.000 1.195 16 T HN -0.451 7.750 8.240 -0.012 0.032 0.540 17 E N 0.606 120.801 120.200 -0.009 0.000 2.046 17 E HA -0.287 nan 4.350 nan 0.000 0.190 17 E C 1.944 178.539 176.600 -0.008 0.000 0.982 17 E CA 3.479 59.875 56.400 -0.007 0.000 0.800 17 E CB 0.079 29.778 29.700 -0.002 0.000 0.756 17 E HN 0.334 8.689 8.360 -0.007 0.000 0.449 18 E N -1.590 118.605 120.200 -0.008 0.000 2.118 18 E HA -0.318 nan 4.350 nan 0.000 0.195 18 E C 2.370 178.961 176.600 -0.014 0.000 0.992 18 E CA 3.065 59.459 56.400 -0.010 0.000 0.804 18 E CB -0.356 29.339 29.700 -0.009 0.000 0.741 18 E HN 0.168 8.524 8.360 -0.007 0.000 0.458 19 E N -0.432 119.760 120.200 -0.014 0.000 2.028 19 E HA -0.230 nan 4.350 nan 0.000 0.191 19 E C 2.352 178.940 176.600 -0.020 0.000 0.988 19 E CA 2.605 58.995 56.400 -0.016 0.000 0.799 19 E CB -0.258 29.433 29.700 -0.015 0.000 0.755 19 E HN -0.697 7.641 8.360 -0.012 0.015 0.447 20 I N 0.007 120.565 120.570 -0.020 0.000 2.060 20 I HA -0.538 nan 4.170 nan 0.000 0.233 20 I C 1.835 177.940 176.117 -0.021 0.000 1.054 20 I CA 4.260 65.547 61.300 -0.022 0.000 1.318 20 I CB -0.082 37.906 38.000 -0.020 0.000 1.054 20 I HN -0.539 7.660 8.210 -0.018 0.000 0.395 21 L N -2.632 118.582 121.223 -0.015 0.000 2.021 21 L HA -0.546 nan 4.340 nan 0.000 0.215 21 L C 2.449 179.300 176.870 -0.031 0.000 1.074 21 L CA 3.299 58.128 54.840 -0.018 0.000 0.760 21 L CB -0.988 41.065 42.059 -0.010 0.000 0.889 21 L HN -0.278 7.946 8.230 -0.010 0.000 0.433 22 Q N -1.454 118.329 119.800 -0.029 0.000 2.079 22 Q HA -0.343 nan 4.340 nan 0.000 0.200 22 Q C 2.354 178.329 176.000 -0.041 0.000 0.974 22 Q CA 3.376 59.158 55.803 -0.034 0.000 0.840 22 Q CB -0.128 28.595 28.738 -0.027 0.000 0.898 22 Q HN -0.220 8.036 8.270 -0.023 0.000 0.430 23 K N -0.652 119.726 120.400 -0.036 0.000 2.057 23 K HA -0.214 nan 4.320 nan 0.000 0.206 23 K C 2.615 179.185 176.600 -0.051 0.000 1.050 23 K CA 2.418 58.681 56.287 -0.039 0.000 0.935 23 K CB -0.523 31.957 32.500 -0.033 0.000 0.715 23 K HN -0.570 7.662 8.250 -0.031 0.000 0.439 24 T N 2.832 117.355 114.554 -0.051 0.000 2.746 24 T HA -0.285 nan 4.350 nan 0.000 0.267 24 T C 1.626 176.275 174.700 -0.085 0.000 1.039 24 T CA 5.073 67.135 62.100 -0.063 0.000 1.142 24 T CB -0.690 68.149 68.868 -0.049 0.000 0.866 24 T HN 0.339 8.553 8.240 -0.042 0.000 0.444 25 K N 1.282 121.630 120.400 -0.086 0.000 2.026 25 K HA -0.470 nan 4.320 nan 0.000 0.208 25 K C 1.854 178.385 176.600 -0.115 0.000 1.048 25 K CA 3.580 59.798 56.287 -0.115 0.000 0.929 25 K CB -0.253 32.189 32.500 -0.097 0.000 0.713 25 K HN -0.174 8.035 8.250 -0.069 0.000 0.439 26 Q N -1.119 118.631 119.800 -0.085 0.000 2.061 26 Q HA -0.365 nan 4.340 nan 0.000 0.204 26 Q C 2.656 178.607 176.000 -0.082 0.000 0.984 26 Q CA 2.978 58.736 55.803 -0.074 0.000 0.846 26 Q CB -0.057 28.649 28.738 -0.053 0.000 0.902 26 Q HN -0.378 7.849 8.270 -0.072 0.000 0.421 27 L N 0.195 121.369 121.223 -0.082 0.000 1.956 27 L HA -0.368 nan 4.340 nan 0.000 0.216 27 L C 1.506 178.311 176.870 -0.109 0.000 1.073 27 L CA 3.334 58.121 54.840 -0.088 0.000 0.762 27 L CB -0.378 41.627 42.059 -0.091 0.000 0.889 27 L HN -0.370 7.814 8.230 -0.076 0.000 0.433 28 L N -2.664 118.476 121.223 -0.138 0.000 2.042 28 L HA -0.564 nan 4.340 nan 0.000 0.210 28 L C 2.276 179.023 176.870 -0.205 0.000 1.076 28 L CA 3.459 58.187 54.840 -0.186 0.000 0.749 28 L CB -0.714 41.182 42.059 -0.272 0.000 0.893 28 L HN -0.116 8.033 8.230 -0.134 0.000 0.432 29 E N -1.250 118.834 120.200 -0.193 0.000 2.204 29 E HA -0.389 nan 4.350 nan 0.000 0.195 29 E C 2.655 179.192 176.600 -0.105 0.000 0.990 29 E CA 3.327 59.630 56.400 -0.162 0.000 0.821 29 E CB -0.402 29.218 29.700 -0.133 0.000 0.750 29 E HN 0.068 8.319 8.360 -0.182 0.000 0.477 30 K N 0.249 120.595 120.400 -0.089 0.000 2.076 30 K HA -0.109 nan 4.320 nan 0.000 0.204 30 K C 2.088 178.645 176.600 -0.072 0.000 1.051 30 K CA 1.923 58.170 56.287 -0.067 0.000 0.949 30 K CB -0.472 31.997 32.500 -0.051 0.000 0.726 30 K HN -0.402 7.666 8.250 -0.096 0.125 0.443 31 I N 0.687 121.211 120.570 -0.076 0.000 2.127 31 I HA -0.584 nan 4.170 nan 0.000 0.241 31 I C 1.941 178.022 176.117 -0.061 0.000 1.075 31 I CA 4.408 65.668 61.300 -0.067 0.000 1.334 31 I CB -0.182 37.785 38.000 -0.055 0.000 1.040 31 I HN -0.009 8.149 8.210 -0.086 0.000 0.405 32 I N -1.125 119.414 120.570 -0.050 0.000 2.069 32 I HA -0.724 nan 4.170 nan 0.000 0.237 32 I C 1.611 177.710 176.117 -0.031 0.000 1.053 32 I CA 4.677 65.978 61.300 0.002 0.000 1.311 32 I CB -0.347 37.646 38.000 -0.011 0.000 1.030 32 I HN 0.212 8.372 8.210 -0.083 0.000 0.398 33 E N -0.871 119.299 120.200 -0.051 0.000 2.049 33 E HA -0.399 nan 4.350 nan 0.000 0.198 33 E C 2.802 179.305 176.600 -0.162 0.000 1.007 33 E CA 3.323 59.689 56.400 -0.058 0.000 0.809 33 E CB -0.242 29.432 29.700 -0.043 0.000 0.749 33 E HN -0.461 7.758 8.360 -0.056 0.107 0.450 34 E N -2.960 117.137 120.200 -0.172 0.000 2.110 34 E HA -0.232 nan 4.350 nan 0.000 0.193 34 E C 1.491 177.827 176.600 -0.441 0.000 0.988 34 E CA 2.269 58.524 56.400 -0.242 0.000 0.804 34 E CB 0.071 29.690 29.700 -0.135 0.000 0.745 34 E HN -0.037 8.253 8.360 -0.117 0.000 0.458 35 N N -3.730 114.770 118.700 -0.332 0.000 2.236 35 N HA 0.083 nan 4.740 nan 0.000 0.196 35 N C -0.943 174.454 175.510 -0.189 0.000 1.114 35 N CA 0.084 52.971 53.050 -0.272 0.000 0.859 35 N CB 1.607 40.027 38.487 -0.112 0.000 0.982 35 N HN -0.310 7.921 8.380 -0.213 0.021 0.493 36 H N -5.227 113.859 119.070 0.027 0.000 2.692 36 H HA -0.307 nan 4.556 nan 0.000 0.316 36 H C -0.905 174.455 175.328 0.055 0.000 1.176 36 H CA 0.725 56.795 56.048 0.037 0.000 1.142 36 H CB -3.178 26.599 29.762 0.024 0.000 1.475 36 H HN -0.092 7.813 8.280 -0.353 0.163 0.423 37 T N 0.823 115.458 114.554 0.136 0.000 2.897 37 T HA 0.058 nan 4.350 nan 0.000 0.294 37 T C -0.468 174.336 174.700 0.173 0.000 1.004 37 T CA 0.409 62.600 62.100 0.152 0.000 1.106 37 T CB 0.687 69.669 68.868 0.189 0.000 0.949 37 T HN -0.439 7.864 8.240 0.106 0.000 0.520 38 K N 3.778 124.230 120.400 0.087 0.000 2.270 38 K HA 0.537 nan 4.320 nan 0.000 0.255 38 K C -0.518 175.993 176.600 -0.148 0.000 0.936 38 K CA -3.641 52.659 56.287 0.020 0.000 0.809 38 K CB 0.284 32.785 32.500 0.002 0.000 1.131 38 K HN 0.140 8.425 8.250 0.059 0.000 0.427 39 P HA -0.242 nan 4.420 nan 0.000 0.215 39 P C 1.123 178.161 177.300 -0.438 0.000 1.153 39 P CA 2.417 65.031 63.100 -0.811 0.000 0.853 39 P CB -0.027 31.083 31.700 -0.983 0.000 0.788 40 E N -3.011 117.039 120.200 -0.249 0.000 2.333 40 E HA -0.227 nan 4.350 nan 0.000 0.198 40 E C 0.676 177.203 176.600 -0.122 0.000 1.007 40 E CA 2.280 58.587 56.400 -0.155 0.000 0.845 40 E CB -1.546 28.094 29.700 -0.101 0.000 0.766 40 E HN 0.571 8.799 8.360 -0.220 0.000 0.507 41 D N -1.189 119.141 120.400 -0.116 0.000 2.349 41 D HA 0.162 nan 4.640 nan 0.000 0.214 41 D C -1.337 174.924 176.300 -0.065 0.000 1.063 41 D CA 0.564 54.523 54.000 -0.069 0.000 0.847 41 D CB 1.115 41.894 40.800 -0.035 0.000 0.933 41 D HN -0.050 8.060 8.370 -0.144 0.173 0.513 42 V N 1.107 120.953 119.914 -0.114 0.000 2.432 42 V HA 0.103 nan 4.120 nan 0.000 0.271 42 V C 0.717 176.775 176.094 -0.061 0.000 1.046 42 V CA 0.897 63.150 62.300 -0.078 0.000 0.945 42 V CB 0.360 32.097 31.823 -0.142 0.000 0.992 42 V HN -0.443 7.470 8.190 -0.179 0.170 0.471 43 V N 8.261 128.162 119.914 -0.022 0.000 2.323 43 V HA -0.107 nan 4.120 nan 0.000 0.244 43 V C -0.085 176.006 176.094 -0.005 0.000 1.041 43 V CA 2.478 64.769 62.300 -0.014 0.000 1.025 43 V CB 0.416 32.238 31.823 -0.001 0.000 0.656 43 V HN 0.986 9.073 8.190 -0.007 0.099 0.451 44 Q N -7.946 111.862 119.800 0.014 0.000 2.874 44 Q HA 0.390 nan 4.340 nan 0.000 0.303 44 Q C -2.637 173.395 176.000 0.052 0.000 0.876 44 Q CA -0.758 55.062 55.803 0.028 0.000 0.765 44 Q CB 3.136 31.886 28.738 0.021 0.000 1.478 44 Q HN -0.737 7.545 8.270 0.020 0.000 0.434 45 M N -0.362 119.272 119.600 0.057 0.000 2.421 45 M HA 0.686 nan 4.480 nan 0.000 0.287 45 M C -2.505 173.821 176.300 0.043 0.000 1.183 45 M CA -0.310 55.030 55.300 0.067 0.000 0.916 45 M CB 4.368 37.032 32.600 0.105 0.000 1.701 45 M HN 0.203 8.521 8.290 0.047 0.000 0.470 46 L N 2.160 123.404 121.223 0.035 0.000 2.362 46 L HA 0.849 nan 4.340 nan 0.000 0.271 46 L C -1.793 175.090 176.870 0.021 0.000 1.002 46 L CA -1.111 53.744 54.840 0.025 0.000 0.818 46 L CB 3.106 45.179 42.059 0.022 0.000 1.298 46 L HN 0.377 8.630 8.230 0.038 0.000 0.420 47 L N 1.424 122.660 121.223 0.022 0.000 2.408 47 L HA 0.679 nan 4.340 nan 0.000 0.268 47 L C -1.982 174.903 176.870 0.025 0.000 0.986 47 L CA -0.636 54.215 54.840 0.017 0.000 0.820 47 L CB 3.425 45.498 42.059 0.022 0.000 1.303 47 L HN 0.226 8.470 8.230 0.025 0.000 0.411 48 S N 1.097 116.803 115.700 0.011 0.000 2.513 48 S HA 0.762 nan 4.470 nan 0.000 0.299 48 S C -1.672 172.927 174.600 -0.002 0.000 1.087 48 S CA -2.100 56.107 58.200 0.011 0.000 1.012 48 S CB 2.498 65.701 63.200 0.004 0.000 1.044 48 S HN 0.774 9.083 8.310 -0.002 0.000 0.485 49 A N 1.384 124.199 122.820 -0.009 0.000 2.374 49 A HA 0.846 nan 4.320 nan 0.000 0.317 49 A C -1.192 176.362 177.584 -0.051 0.000 1.094 49 A CA -1.885 50.129 52.037 -0.038 0.000 0.765 49 A CB 2.826 21.790 19.000 -0.060 0.000 1.268 49 A HN 0.141 8.292 8.150 0.001 0.000 0.438 50 T N -1.315 113.203 114.554 -0.059 0.000 2.918 50 T HA 0.291 nan 4.350 nan 0.000 0.302 50 T C -0.731 173.914 174.700 -0.092 0.000 1.045 50 T CA -2.174 59.893 62.100 -0.055 0.000 1.114 50 T CB -1.152 67.692 68.868 -0.041 0.000 0.965 50 T HN 0.204 8.411 8.240 -0.055 0.000 0.540 51 P HA -0.066 nan 4.420 nan 0.000 0.234 51 P C -0.758 176.457 177.300 -0.143 0.000 1.162 51 P CA 1.446 64.494 63.100 -0.086 0.000 0.759 51 P CB -0.126 31.565 31.700 -0.015 0.000 0.813 52 D N -4.804 115.513 120.400 -0.139 0.000 2.328 52 D HA -0.107 nan 4.640 nan 0.000 0.221 52 D C -0.590 175.555 176.300 -0.258 0.000 1.072 52 D CA -0.423 53.506 54.000 -0.118 0.000 0.850 52 D CB -0.956 39.822 40.800 -0.038 0.000 0.922 52 D HN 0.018 8.220 8.370 -0.107 0.104 0.516 53 L N -0.856 120.106 121.223 -0.436 0.000 2.341 53 L HA 0.216 nan 4.340 nan 0.000 0.278 53 L C -0.673 175.830 176.870 -0.612 0.000 1.005 53 L CA -0.711 53.911 54.840 -0.364 0.000 0.818 53 L CB 2.650 44.594 42.059 -0.191 0.000 1.259 53 L HN -0.318 7.601 8.230 -0.431 0.052 0.418 54 H N 3.550 122.569 119.070 -0.085 0.000 3.412 54 H HA 0.102 nan 4.556 nan 0.000 0.233 54 H C 0.640 175.884 175.328 -0.140 0.000 0.953 54 H CA 0.599 56.574 56.048 -0.123 0.000 1.049 54 H CB 1.847 31.553 29.762 -0.094 0.000 1.406 54 H HN 0.251 8.902 8.280 -0.117 -0.441 0.557 55 A N 2.005 124.828 122.820 0.006 0.000 1.927 55 A HA -0.241 nan 4.320 nan 0.000 0.220 55 A C -0.360 177.189 177.584 -0.059 0.000 1.185 55 A CA 2.742 54.766 52.037 -0.022 0.000 0.639 55 A CB 0.500 19.492 19.000 -0.014 0.000 0.820 55 A HN -0.210 8.415 8.150 0.020 -0.463 0.451 56 V N -4.822 115.041 119.914 -0.084 0.000 3.204 56 V HA 0.328 nan 4.120 nan 0.000 0.298 56 V C -1.514 174.534 176.094 -0.078 0.000 1.328 56 V CA -1.834 60.425 62.300 -0.069 0.000 1.035 56 V CB 3.582 35.408 31.823 0.005 0.000 1.095 56 V HN -0.443 7.694 8.190 -0.087 0.000 0.442 57 F N 3.938 123.887 119.950 -0.003 0.000 2.456 57 F HA 0.351 nan 4.527 nan 0.000 0.358 57 F C -0.815 174.976 175.800 -0.016 0.000 1.095 57 F CA -1.650 56.345 58.000 -0.008 0.000 1.216 57 F CB 0.202 39.201 39.000 -0.003 0.000 1.125 57 F HN 0.168 8.602 8.300 0.224 0.000 0.549 58 P HA -0.281 nan 4.420 nan 0.000 0.218 58 P C 0.137 177.475 177.300 0.064 0.000 1.148 58 P CA 2.203 65.346 63.100 0.071 0.000 0.822 58 P CB -0.183 31.539 31.700 0.038 0.000 0.784 59 A N -2.605 120.268 122.820 0.088 0.000 2.076 59 A HA -0.259 nan 4.320 nan 0.000 0.220 59 A C 1.959 179.557 177.584 0.024 0.000 1.160 59 A CA 2.679 54.737 52.037 0.035 0.000 0.653 59 A CB -0.912 18.081 19.000 -0.012 0.000 0.801 59 A HN -0.248 7.961 8.150 0.142 0.026 0.455 60 K N -1.218 119.215 120.400 0.055 0.000 2.360 60 K HA -0.263 nan 4.320 nan 0.000 0.201 60 K C 0.796 177.402 176.600 0.011 0.000 1.046 60 K CA 2.178 58.488 56.287 0.038 0.000 0.945 60 K CB -0.138 32.408 32.500 0.077 0.000 0.750 60 K HN -0.321 7.951 8.250 0.106 0.042 0.464 61 A N -2.988 119.831 122.820 -0.000 0.000 2.016 61 A HA -0.013 nan 4.320 nan 0.000 0.217 61 A C 2.359 179.906 177.584 -0.062 0.000 1.162 61 A CA 2.261 54.278 52.037 -0.034 0.000 0.662 61 A CB 0.109 19.081 19.000 -0.046 0.000 0.812 61 A HN -0.285 7.722 8.150 0.013 0.151 0.450 62 V N 0.231 120.119 119.914 -0.043 0.000 2.287 62 V HA -0.438 nan 4.120 nan 0.000 0.248 62 V C 2.241 178.330 176.094 -0.007 0.000 1.053 62 V CA 4.095 66.367 62.300 -0.046 0.000 1.027 62 V CB -0.680 31.175 31.823 0.053 0.000 0.646 62 V HN -0.246 7.818 8.190 -0.017 0.116 0.447 63 R N -4.227 116.284 120.500 0.020 0.000 2.323 63 R HA -0.162 nan 4.340 nan 0.000 0.198 63 R C 1.005 177.306 176.300 0.002 0.000 0.988 63 R CA 1.332 57.450 56.100 0.030 0.000 1.041 63 R CB -0.593 29.709 30.300 0.003 0.000 0.926 63 R HN -0.277 7.999 8.270 0.010 0.000 0.476 64 E N -2.258 117.924 120.200 -0.030 0.000 2.511 64 E HA -0.179 nan 4.350 nan 0.000 0.196 64 E C -0.008 176.561 176.600 -0.052 0.000 1.066 64 E CA 0.605 56.982 56.400 -0.039 0.000 0.871 64 E CB 0.135 29.804 29.700 -0.052 0.000 0.863 64 E HN -0.545 7.600 8.360 -0.044 0.188 0.520 65 L N -0.219 120.964 121.223 -0.065 0.000 2.296 65 L HA 0.264 nan 4.340 nan 0.000 0.286 65 L C -0.517 176.450 176.870 0.161 0.000 1.023 65 L CA -1.476 53.317 54.840 -0.078 0.000 0.812 65 L CB 1.869 43.653 42.059 -0.458 0.000 1.223 65 L HN -0.549 7.578 8.230 -0.052 0.072 0.421 66 S N 5.013 120.811 115.700 0.164 0.000 2.575 66 S HA -0.306 nan 4.470 nan 0.000 0.295 66 S C 0.523 175.309 174.600 0.310 0.000 1.267 66 S CA 2.233 60.547 58.200 0.191 0.000 1.074 66 S CB 0.333 63.608 63.200 0.124 0.000 0.829 66 S HN 0.694 9.056 8.310 0.087 0.000 0.497 67 G N 3.222 112.129 108.800 0.177 0.000 2.217 67 G HA2 -0.265 nan 3.960 nan 0.000 0.246 67 G HA3 -0.265 nan 3.960 nan 0.000 0.246 67 G C 0.659 175.502 174.900 -0.095 0.000 0.990 67 G CA 0.797 45.930 45.100 0.055 0.000 0.627 67 G HN 0.369 8.732 8.290 0.121 0.000 0.522 68 W N 1.392 122.683 121.300 -0.015 0.000 3.003 68 W HA -0.007 nan 4.660 nan 0.000 0.257 68 W C 0.568 177.047 176.519 -0.067 0.000 1.308 68 W CA 1.922 59.255 57.345 -0.021 0.000 1.529 68 W CB -0.251 29.193 29.460 -0.025 0.000 1.115 68 W HN -0.265 8.108 8.180 0.474 0.091 0.659 69 Q N -0.456 119.322 119.800 -0.037 0.000 2.325 69 Q HA -0.413 nan 4.340 nan 0.000 0.211 69 Q C 0.667 176.407 176.000 -0.433 0.000 0.988 69 Q CA 2.872 58.512 55.803 -0.271 0.000 0.887 69 Q CB -1.388 27.055 28.738 -0.491 0.000 0.915 69 Q HN 0.428 8.652 8.270 -0.003 0.044 0.440 70 Y N -3.861 116.426 120.300 -0.021 0.000 2.636 70 Y HA 0.126 nan 4.550 nan 0.000 0.260 70 Y C -0.298 175.568 175.900 -0.056 0.000 1.177 70 Y CA -1.093 56.984 58.100 -0.039 0.000 1.209 70 Y CB 0.495 38.922 38.460 -0.055 0.000 1.166 70 Y HN -0.662 7.519 8.280 -0.051 0.068 0.531 71 V N 3.684 123.620 119.914 0.038 0.000 2.455 71 V HA 0.204 nan 4.120 nan 0.000 0.273 71 V C -1.532 174.591 176.094 0.048 0.000 1.045 71 V CA -2.365 59.943 62.300 0.013 0.000 0.976 71 V CB -0.376 31.469 31.823 0.037 0.000 0.993 71 V HN 0.038 8.185 8.190 0.026 0.059 0.475 72 P HA 0.100 nan 4.420 nan 0.000 0.270 72 P C -1.683 175.636 177.300 0.033 0.000 1.242 72 P CA 0.113 63.230 63.100 0.028 0.000 0.768 72 P CB -0.287 31.424 31.700 0.018 0.000 0.820 73 V N -4.222 115.706 119.914 0.023 0.000 2.823 73 V HA 0.675 nan 4.120 nan 0.000 0.312 73 V C -1.292 174.792 176.094 -0.018 0.000 1.072 73 V CA -2.623 59.689 62.300 0.020 0.000 0.937 73 V CB 2.915 34.756 31.823 0.029 0.000 1.013 73 V HN 0.019 8.214 8.190 0.008 0.000 0.430 74 T N 3.931 118.475 114.554 -0.017 0.000 3.295 74 T HA 0.318 nan 4.350 nan 0.000 0.331 74 T C -1.346 173.346 174.700 -0.012 0.000 1.142 74 T CA 0.129 62.204 62.100 -0.041 0.000 1.078 74 T CB 1.700 70.550 68.868 -0.029 0.000 1.150 74 T HN 0.197 8.438 8.240 0.003 0.000 0.465 75 C N 6.841 126.132 119.300 -0.014 0.000 2.563 75 C HA 0.675 nan 4.460 nan 0.000 0.358 75 C C -0.652 174.378 174.990 0.068 0.000 1.336 75 C CA -1.020 58.034 59.018 0.060 0.000 2.454 75 C CB 0.556 28.399 27.740 0.172 0.000 2.448 75 C HN 0.392 8.574 8.230 -0.080 0.000 0.670 76 M N -2.268 117.377 119.600 0.077 0.000 2.732 76 M HA 0.345 nan 4.480 nan 0.000 0.272 76 M C -2.980 173.350 176.300 0.049 0.000 1.203 76 M CA -0.614 54.721 55.300 0.059 0.000 0.841 76 M CB 2.621 35.243 32.600 0.037 0.000 1.685 76 M HN 0.621 8.957 8.290 0.077 0.000 0.492 77 Q N -0.446 119.376 119.800 0.037 0.000 2.271 77 Q HA 0.249 nan 4.340 nan 0.000 0.258 77 Q C -1.067 174.939 176.000 0.011 0.000 0.936 77 Q CA -0.790 55.023 55.803 0.018 0.000 0.909 77 Q CB 1.923 30.672 28.738 0.018 0.000 1.253 77 Q HN 0.081 8.374 8.270 0.039 0.000 0.440 78 E N 6.514 126.715 120.200 0.001 0.000 2.343 78 E HA 0.038 nan 4.350 nan 0.000 0.269 78 E C -0.690 175.911 176.600 0.002 0.000 1.047 78 E CA -1.021 55.380 56.400 0.002 0.000 0.874 78 E CB 1.604 31.302 29.700 -0.003 0.000 1.033 78 E HN 0.128 8.484 8.360 -0.007 0.000 0.409 79 M N 1.985 121.588 119.600 0.006 0.000 2.238 79 M HA -0.024 nan 4.480 nan 0.000 0.350 79 M C -0.615 175.688 176.300 0.004 0.000 1.321 79 M CA -0.207 55.097 55.300 0.006 0.000 1.097 79 M CB 0.873 33.478 32.600 0.008 0.000 1.713 79 M HN -0.264 8.030 8.290 0.007 0.000 0.455 80 D N 3.762 124.165 120.400 0.004 0.000 2.348 80 D HA -0.036 nan 4.640 nan 0.000 0.259 80 D C -0.768 175.535 176.300 0.005 0.000 1.296 80 D CA 0.008 54.010 54.000 0.004 0.000 0.931 80 D CB -0.445 40.359 40.800 0.006 0.000 1.067 80 D HN 0.084 8.457 8.370 0.006 0.000 0.503 81 V N 5.617 125.534 119.914 0.005 0.000 2.612 81 V HA 0.141 nan 4.120 nan 0.000 0.301 81 V C 0.520 176.617 176.094 0.005 0.000 1.046 81 V CA -0.823 61.480 62.300 0.005 0.000 0.946 81 V CB 2.963 34.789 31.823 0.007 0.000 1.003 81 V HN -0.418 7.774 8.190 0.004 0.000 0.459 82 T N 6.205 120.762 114.554 0.005 0.000 2.754 82 T HA -0.038 nan 4.350 nan 0.000 0.282 82 T C 0.937 175.639 174.700 0.004 0.000 0.923 82 T CA 1.698 63.800 62.100 0.004 0.000 1.164 82 T CB -0.930 67.941 68.868 0.004 0.000 0.873 82 T HN 0.514 8.757 8.240 0.005 0.000 0.537 83 G N 6.178 114.981 108.800 0.004 0.000 2.137 83 G HA2 -0.274 nan 3.960 nan 0.000 0.237 83 G HA3 -0.274 nan 3.960 nan 0.000 0.237 83 G C -0.010 174.894 174.900 0.005 0.000 1.002 83 G CA -0.420 44.682 45.100 0.004 0.000 0.702 83 G HN 0.179 8.471 8.290 0.004 0.000 0.515 84 G N -0.779 108.025 108.800 0.006 0.000 2.634 84 G HA2 -0.113 nan 3.960 nan 0.000 0.255 84 G HA3 -0.113 nan 3.960 nan 0.000 0.255 84 G C -0.878 174.027 174.900 0.008 0.000 1.205 84 G CA -0.673 44.431 45.100 0.008 0.000 0.884 84 G HN -0.396 7.800 8.290 0.005 0.097 0.549 85 L N 0.124 121.354 121.223 0.013 0.000 2.361 85 L HA 0.047 nan 4.340 nan 0.000 0.278 85 L C -0.655 176.217 176.870 0.004 0.000 1.113 85 L CA -0.145 54.703 54.840 0.013 0.000 0.849 85 L CB 0.789 42.862 42.059 0.024 0.000 1.155 85 L HN -0.102 8.138 8.230 0.016 0.000 0.452 86 K N 4.895 125.295 120.400 0.001 0.000 2.126 86 K HA 0.017 nan 4.320 nan 0.000 0.257 86 K C -0.338 176.254 176.600 -0.012 0.000 1.007 86 K CA -0.875 55.408 56.287 -0.007 0.000 0.928 86 K CB 0.456 32.953 32.500 -0.005 0.000 1.013 86 K HN 0.134 8.386 8.250 0.003 0.000 0.473 87 K N -2.986 117.400 120.400 -0.023 0.000 3.278 87 K HA -0.465 nan 4.320 nan 0.000 0.270 87 K C -1.193 175.390 176.600 -0.029 0.000 0.955 87 K CA 0.634 56.902 56.287 -0.031 0.000 0.723 87 K CB -2.184 30.301 32.500 -0.024 0.000 1.382 87 K HN 0.162 8.737 8.250 -0.027 -0.341 0.461 88 C N -2.697 116.586 119.300 -0.030 0.000 2.507 88 C HA 0.880 nan 4.460 nan 0.000 0.319 88 C C -1.501 173.467 174.990 -0.037 0.000 1.208 88 C CA -2.252 56.750 59.018 -0.028 0.000 1.619 88 C CB 2.606 30.337 27.740 -0.014 0.000 2.230 88 C HN -0.003 8.208 8.230 -0.033 0.000 0.492 89 I N 5.888 126.432 120.570 -0.043 0.000 2.406 89 I HA 0.575 nan 4.170 nan 0.000 0.290 89 I C -1.945 174.135 176.117 -0.063 0.000 0.999 89 I CA -0.814 60.459 61.300 -0.045 0.000 1.124 89 I CB 2.249 40.224 38.000 -0.043 0.000 1.289 89 I HN 0.592 8.774 8.210 -0.047 0.000 0.441 90 R N 5.739 126.206 120.500 -0.056 0.000 2.670 90 R HA 0.747 nan 4.340 nan 0.000 0.289 90 R C -2.388 173.878 176.300 -0.057 0.000 0.965 90 R CA -1.455 54.597 56.100 -0.079 0.000 0.899 90 R CB 3.233 33.498 30.300 -0.059 0.000 1.173 90 R HN 0.453 8.701 8.270 -0.037 0.000 0.456 91 V N 2.784 122.656 119.914 -0.069 0.000 2.769 91 V HA 0.849 nan 4.120 nan 0.000 0.312 91 V C -2.472 173.615 176.094 -0.012 0.000 1.061 91 V CA -2.811 59.469 62.300 -0.032 0.000 0.931 91 V CB 3.832 35.632 31.823 -0.039 0.000 1.010 91 V HN 0.220 8.243 8.190 -0.110 0.101 0.433 92 M N 8.243 127.852 119.600 0.016 0.000 2.035 92 M HA 0.575 nan 4.480 nan 0.000 0.286 92 M C -2.370 173.959 176.300 0.048 0.000 0.907 92 M CA -1.159 54.163 55.300 0.037 0.000 0.935 92 M CB 2.623 35.243 32.600 0.034 0.000 1.557 92 M HN 0.151 8.451 8.290 0.017 0.000 0.426 93 M N 7.653 127.289 119.600 0.061 0.000 2.157 93 M HA 0.521 nan 4.480 nan 0.000 0.354 93 M C -1.938 174.402 176.300 0.067 0.000 1.170 93 M CA -1.066 54.280 55.300 0.077 0.000 1.060 93 M CB 3.140 35.795 32.600 0.093 0.000 1.615 93 M HN 0.818 9.146 8.290 0.063 0.000 0.460 94 T N 8.525 123.113 114.554 0.057 0.000 2.756 94 T HA 0.619 nan 4.350 nan 0.000 0.290 94 T C -1.521 173.201 174.700 0.036 0.000 0.985 94 T CA -0.344 61.783 62.100 0.044 0.000 0.955 94 T CB -0.216 68.673 68.868 0.035 0.000 0.930 94 T HN 0.561 8.836 8.240 0.059 0.000 0.451 95 V N 1.134 121.068 119.914 0.033 0.000 2.914 95 V HA 0.891 nan 4.120 nan 0.000 0.314 95 V C -2.172 173.932 176.094 0.017 0.000 1.084 95 V CA -3.264 59.049 62.300 0.023 0.000 0.963 95 V CB 3.031 34.875 31.823 0.034 0.000 1.025 95 V HN 1.105 9.317 8.190 0.037 0.000 0.432 96 Q N 3.470 123.274 119.800 0.006 0.000 2.286 96 Q HA 0.415 nan 4.340 nan 0.000 0.257 96 Q C -1.185 174.823 176.000 0.012 0.000 0.941 96 Q CA 0.033 55.840 55.803 0.006 0.000 0.912 96 Q CB 1.512 30.248 28.738 -0.003 0.000 1.192 96 Q HN 0.456 8.725 8.270 -0.002 0.000 0.410 97 T N 6.039 120.603 114.554 0.016 0.000 2.840 97 T HA 0.305 nan 4.350 nan 0.000 0.317 97 T C -2.548 172.164 174.700 0.019 0.000 1.401 97 T CA -1.288 60.825 62.100 0.021 0.000 1.028 97 T CB 2.318 71.202 68.868 0.027 0.000 1.317 97 T HN 0.699 8.832 8.240 0.015 0.116 0.495 98 D N 1.601 122.014 120.400 0.021 0.000 2.379 98 D HA 0.182 nan 4.640 nan 0.000 0.218 98 D C 0.597 176.910 176.300 0.021 0.000 1.006 98 D CA 0.518 54.529 54.000 0.018 0.000 0.893 98 D CB 0.696 41.505 40.800 0.014 0.000 1.019 98 D HN -0.006 8.379 8.370 0.026 0.000 0.503 99 V N 3.436 123.367 119.914 0.028 0.000 2.644 99 V HA -0.057 nan 4.120 nan 0.000 0.305 99 V C -1.265 174.846 176.094 0.028 0.000 1.053 99 V CA -1.289 61.030 62.300 0.031 0.000 1.186 99 V CB -0.737 31.110 31.823 0.039 0.000 0.895 99 V HN -0.596 7.612 8.190 0.031 0.000 0.490 100 P HA 0.036 nan 4.420 nan 0.000 0.269 100 P C 0.402 177.724 177.300 0.037 0.000 1.209 100 P CA -0.474 62.644 63.100 0.029 0.000 0.776 100 P CB 1.008 32.723 31.700 0.026 0.000 0.876 101 Q N 2.804 122.631 119.800 0.044 0.000 2.133 101 Q HA -0.403 nan 4.340 nan 0.000 0.208 101 Q C 1.739 177.789 176.000 0.084 0.000 0.991 101 Q CA 4.192 60.034 55.803 0.066 0.000 0.867 101 Q CB -0.241 28.532 28.738 0.059 0.000 0.911 101 Q HN 0.629 8.922 8.270 0.039 0.000 0.417 102 D N -4.919 115.518 120.400 0.062 0.000 2.378 102 D HA -0.205 nan 4.640 nan 0.000 0.222 102 D C 1.157 177.493 176.300 0.060 0.000 0.980 102 D CA 1.894 55.931 54.000 0.062 0.000 0.907 102 D CB -1.276 39.548 40.800 0.041 0.000 0.899 102 D HN 0.288 8.665 8.370 0.048 0.023 0.527 103 Q N -3.192 116.638 119.800 0.049 0.000 2.217 103 Q HA 0.137 nan 4.340 nan 0.000 0.217 103 Q C -0.779 175.224 176.000 0.005 0.000 0.844 103 Q CA -0.903 54.919 55.803 0.032 0.000 0.957 103 Q CB 1.280 30.037 28.738 0.031 0.000 1.127 103 Q HN -0.351 7.754 8.270 0.048 0.193 0.503 104 I N 1.352 121.913 120.570 -0.015 0.000 2.618 104 I HA -0.265 nan 4.170 nan 0.000 0.284 104 I C -0.617 175.341 176.117 -0.265 0.000 1.146 104 I CA 0.392 61.602 61.300 -0.151 0.000 1.425 104 I CB -0.452 37.429 38.000 -0.198 0.000 1.383 104 I HN -0.766 7.362 8.210 0.036 0.105 0.562 105 R N 6.699 127.054 120.500 -0.242 0.000 2.216 105 R HA 0.127 nan 4.340 nan 0.000 0.332 105 R C -1.280 174.873 176.300 -0.245 0.000 1.056 105 R CA -2.087 53.914 56.100 -0.165 0.000 0.901 105 R CB 0.028 30.271 30.300 -0.094 0.000 1.039 105 R HN 0.040 8.465 8.270 -0.210 -0.281 0.456 106 H N 2.733 121.854 119.070 0.084 0.000 2.473 106 H HA 0.285 nan 4.556 nan 0.000 0.327 106 H C -0.748 174.688 175.328 0.181 0.000 1.105 106 H CA -0.170 55.960 56.048 0.137 0.000 1.280 106 H CB 1.496 31.396 29.762 0.230 0.000 1.450 106 H HN 0.222 8.591 8.280 0.149 0.000 0.492 107 V N 5.567 125.586 119.914 0.175 0.000 2.350 107 V HA 0.209 nan 4.120 nan 0.000 0.285 107 V C -1.735 174.381 176.094 0.037 0.000 1.014 107 V CA -0.540 61.829 62.300 0.115 0.000 0.831 107 V CB 1.019 32.844 31.823 0.004 0.000 1.000 107 V HN 0.174 8.414 8.190 0.083 0.000 0.433 108 Y N 6.442 126.754 120.300 0.020 0.000 2.356 108 Y HA 0.477 nan 4.550 nan 0.000 0.334 108 Y C -0.730 175.171 175.900 0.002 0.000 0.958 108 Y CA -1.069 57.038 58.100 0.012 0.000 1.196 108 Y CB 0.462 38.929 38.460 0.013 0.000 1.137 108 Y HN 0.179 8.674 8.280 0.359 0.000 0.485 109 L N 3.316 124.567 121.223 0.047 0.000 2.313 109 L HA 0.266 nan 4.340 nan 0.000 0.268 109 L C -0.344 176.543 176.870 0.028 0.000 1.010 109 L CA -1.100 53.760 54.840 0.033 0.000 0.814 109 L CB 2.177 44.233 42.059 -0.005 0.000 1.304 109 L HN 0.776 8.990 8.230 -0.027 0.000 0.441 110 E N -2.762 117.452 120.200 0.022 0.000 3.063 110 E HA -0.465 nan 4.350 nan 0.000 0.330 110 E C 1.567 178.182 176.600 0.026 0.000 1.434 110 E CA 2.360 58.769 56.400 0.015 0.000 1.556 110 E CB -1.335 28.366 29.700 0.002 0.000 1.827 110 E HN 0.302 8.675 8.360 0.022 0.000 0.526 111 K N 0.661 121.075 120.400 0.023 0.000 2.365 111 K HA -0.036 nan 4.320 nan 0.000 0.197 111 K C 1.839 178.469 176.600 0.049 0.000 1.042 111 K CA 1.562 57.865 56.287 0.028 0.000 0.987 111 K CB 0.128 32.639 32.500 0.018 0.000 0.779 111 K HN 0.063 8.322 8.250 0.014 0.000 0.484 112 A N -0.445 122.413 122.820 0.063 0.000 2.225 112 A HA -0.077 nan 4.320 nan 0.000 0.215 112 A C 1.459 179.169 177.584 0.210 0.000 1.164 112 A CA 2.233 54.343 52.037 0.121 0.000 0.710 112 A CB -0.817 18.231 19.000 0.079 0.000 0.780 112 A HN -0.278 7.861 8.150 0.041 0.036 0.473 113 V N -6.335 113.662 119.914 0.138 0.000 3.186 113 V HA -0.211 nan 4.120 nan 0.000 0.270 113 V C 1.068 177.185 176.094 0.039 0.000 1.149 113 V CA 2.469 64.830 62.300 0.102 0.000 1.160 113 V CB -0.971 30.886 31.823 0.057 0.000 0.758 113 V HN -0.602 7.599 8.190 0.097 0.048 0.516 114 V N -0.073 119.868 119.914 0.046 0.000 3.620 114 V HA 0.036 nan 4.120 nan 0.000 0.286 114 V C -0.454 175.642 176.094 0.004 0.000 1.288 114 V CA 0.819 63.128 62.300 0.015 0.000 1.178 114 V CB 0.087 31.922 31.823 0.020 0.000 0.986 114 V HN -0.307 7.858 8.190 0.068 0.066 0.431 115 L N 0.000 121.225 121.223 0.003 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 115 L CB 0.000 42.166 42.059 0.178 0.000 0.961 115 L HN 0.000 8.141 8.230 0.004 0.092 0.502