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 2uwj_1_G DATA FIRST_RESID 2 DATA SEQUENCE DTSLIRELAE LALAGSGQHC HEEALCIAEW LERLGQDEAA RLIRISSLAN DATA SEQUENCE QGRYQEALAF AHGNPWPALE PWFALCEWHL GLGAALDRRL AGLGGSSDPA DATA SEQUENCE LADFAAGMRA QVRT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.323 176.300 0.039 0.000 2.045 2 D CA 0.000 54.032 54.000 0.053 0.000 0.868 2 D CB 0.000 40.837 40.800 0.061 0.000 0.688 3 T N -0.555 114.022 114.554 0.040 0.000 5.276 3 T HA -0.154 4.196 4.350 0.001 0.000 0.267 3 T C 1.265 175.976 174.700 0.018 0.000 2.215 3 T CA 1.032 63.139 62.100 0.012 0.000 3.787 3 T CB -0.922 67.944 68.868 -0.003 0.000 0.202 3 T HN 0.173 nan 8.240 nan 0.000 0.704 4 S N 0.234 115.949 115.700 0.024 0.000 2.377 4 S HA 0.124 4.594 4.470 0.001 0.000 0.223 4 S C 1.814 176.437 174.600 0.039 0.000 1.030 4 S CA 1.460 59.673 58.200 0.022 0.000 0.970 4 S CB -0.347 62.863 63.200 0.017 0.000 0.830 4 S HN 0.414 nan 8.310 nan 0.000 0.473 5 L N 1.756 123.014 121.223 0.058 0.000 2.109 5 L HA 0.131 4.472 4.340 0.001 0.000 0.207 5 L C 1.977 178.938 176.870 0.151 0.000 1.086 5 L CA 1.264 56.154 54.840 0.082 0.000 0.760 5 L CB -0.599 41.508 42.059 0.080 0.000 0.910 5 L HN 0.310 nan 8.230 nan 0.000 0.437 6 I N -0.378 120.298 120.570 0.176 0.000 2.208 6 I HA -0.292 3.879 4.170 0.001 0.000 0.245 6 I C 2.646 178.831 176.117 0.114 0.000 1.097 6 I CA 1.351 62.776 61.300 0.209 0.000 1.363 6 I CB -1.319 36.681 38.000 -0.001 0.000 1.051 6 I HN 0.401 nan 8.210 nan 0.000 0.413 7 R N 1.094 121.624 120.500 0.050 0.000 2.075 7 R HA -0.158 4.182 4.340 0.001 0.000 0.232 7 R C 2.112 178.433 176.300 0.035 0.000 1.126 7 R CA 1.367 57.479 56.100 0.020 0.000 0.963 7 R CB 0.014 30.315 30.300 0.001 0.000 0.858 7 R HN 0.420 nan 8.270 nan 0.000 0.435 8 E N 0.382 120.609 120.200 0.046 0.000 2.106 8 E HA -0.173 4.178 4.350 0.001 0.000 0.192 8 E C 2.085 178.712 176.600 0.044 0.000 0.984 8 E CA 1.075 57.495 56.400 0.034 0.000 0.806 8 E CB -0.024 29.692 29.700 0.026 0.000 0.750 8 E HN 0.343 nan 8.360 nan 0.000 0.458 9 L N 0.514 121.790 121.223 0.089 0.000 2.056 9 L HA -0.150 4.191 4.340 0.001 0.000 0.207 9 L C 2.544 179.474 176.870 0.101 0.000 1.078 9 L CA 0.909 55.807 54.840 0.097 0.000 0.749 9 L CB -0.353 41.819 42.059 0.189 0.000 0.901 9 L HN 0.144 nan 8.230 nan 0.000 0.433 10 A N -0.173 122.710 122.820 0.106 0.000 1.933 10 A HA -0.222 4.099 4.320 0.001 0.000 0.218 10 A C 2.143 179.731 177.584 0.006 0.000 1.175 10 A CA 1.665 53.728 52.037 0.043 0.000 0.628 10 A CB -0.385 18.613 19.000 -0.004 0.000 0.814 10 A HN 0.466 nan 8.150 nan 0.000 0.444 11 E N -0.291 119.913 120.200 0.007 0.000 2.106 11 E HA -0.098 4.253 4.350 0.001 0.000 0.192 11 E C 1.941 178.538 176.600 -0.006 0.000 0.984 11 E CA 0.906 57.304 56.400 -0.003 0.000 0.806 11 E CB -0.261 29.438 29.700 -0.001 0.000 0.750 11 E HN 0.611 nan 8.360 nan 0.000 0.458 12 L N 0.747 121.969 121.223 -0.002 0.000 2.046 12 L HA -0.207 4.133 4.340 0.001 0.000 0.208 12 L C 2.593 179.450 176.870 -0.021 0.000 1.077 12 L CA 1.129 55.961 54.840 -0.013 0.000 0.747 12 L CB -0.431 41.619 42.059 -0.015 0.000 0.896 12 L HN 0.149 nan 8.230 nan 0.000 0.432 13 A N -0.291 122.522 122.820 -0.012 0.000 1.902 13 A HA -0.233 4.087 4.320 0.001 0.000 0.217 13 A C 2.189 179.750 177.584 -0.038 0.000 1.181 13 A CA 1.755 53.779 52.037 -0.021 0.000 0.623 13 A CB -0.697 18.302 19.000 -0.002 0.000 0.818 13 A HN 0.325 nan 8.150 nan 0.000 0.443 14 L N -0.285 120.917 121.223 -0.036 0.000 2.017 14 L HA -0.041 4.300 4.340 0.001 0.000 0.208 14 L C 2.714 179.572 176.870 -0.021 0.000 1.073 14 L CA 2.208 57.025 54.840 -0.038 0.000 0.745 14 L CB -0.821 41.220 42.059 -0.030 0.000 0.894 14 L HN 0.342 nan 8.230 nan 0.000 0.432 15 A N -0.562 122.246 122.820 -0.019 0.000 1.908 15 A HA -0.110 4.210 4.320 0.001 0.000 0.218 15 A C 2.327 179.881 177.584 -0.050 0.000 1.181 15 A CA 1.650 53.675 52.037 -0.021 0.000 0.627 15 A CB -1.626 17.362 19.000 -0.019 0.000 0.818 15 A HN 0.535 nan 8.150 nan 0.000 0.445 16 G N -0.166 108.596 108.800 -0.063 0.000 2.443 16 G HA2 -0.153 3.807 3.960 0.001 0.000 0.219 16 G HA3 -0.153 3.807 3.960 0.001 0.000 0.219 16 G C 1.861 176.663 174.900 -0.163 0.000 1.131 16 G CA 1.600 46.637 45.100 -0.105 0.000 0.775 16 G HN 0.883 nan 8.290 nan 0.000 0.547 17 S N 0.068 115.705 115.700 -0.106 0.000 2.442 17 S HA 0.103 4.574 4.470 0.001 0.000 0.236 17 S C 2.157 176.732 174.600 -0.043 0.000 1.007 17 S CA 1.283 59.438 58.200 -0.075 0.000 0.965 17 S CB -0.204 62.987 63.200 -0.014 0.000 0.773 17 S HN 0.373 nan 8.310 nan 0.000 0.504 18 G N -0.118 108.645 108.800 -0.063 0.000 3.126 18 G HA2 0.263 4.223 3.960 0.001 0.000 0.224 18 G HA3 0.263 4.223 3.960 0.001 0.000 0.224 18 G C 0.747 175.511 174.900 -0.228 0.000 1.142 18 G CA -0.367 44.703 45.100 -0.050 0.000 0.759 18 G HN 0.566 nan 8.290 nan 0.000 0.550 19 Q N 0.731 120.340 119.800 -0.317 0.000 2.217 19 Q HA 0.160 4.500 4.340 0.001 0.000 0.340 19 Q C -0.227 175.490 176.000 -0.471 0.000 0.893 19 Q CA -0.719 54.812 55.803 -0.453 0.000 1.142 19 Q CB 0.384 29.003 28.738 -0.199 0.000 1.288 19 Q HN 0.565 nan 8.270 nan 0.000 0.426 20 H N -2.685 116.256 119.070 -0.215 0.000 3.047 20 H HA -0.171 4.385 4.556 0.001 0.000 0.263 20 H C -0.415 174.656 175.328 -0.427 0.000 1.168 20 H CA 0.635 56.499 56.048 -0.305 0.000 1.152 20 H CB -2.338 27.398 29.762 -0.044 0.000 1.278 20 H HN 0.385 nan 8.280 nan 0.000 0.339 21 C N 2.552 121.604 119.300 -0.412 0.000 2.560 21 C HA 0.170 4.631 4.460 0.001 0.000 0.506 21 C C 1.991 176.825 174.990 -0.261 0.000 1.116 21 C CA -0.684 58.196 59.018 -0.230 0.000 1.425 21 C CB -1.082 26.575 27.740 -0.137 0.000 1.543 21 C HN 0.469 nan 8.230 nan 0.000 0.586 22 H N 0.609 119.697 119.070 0.029 0.000 2.363 22 H HA -0.062 4.494 4.556 0.001 0.000 0.301 22 H C 1.882 177.217 175.328 0.011 0.000 1.074 22 H CA 1.394 57.453 56.048 0.017 0.000 1.354 22 H CB 0.222 29.999 29.762 0.026 0.000 1.397 22 H HN 0.664 nan 8.280 nan 0.000 0.516 23 E N 0.813 121.076 120.200 0.105 0.000 2.077 23 E HA -0.160 4.191 4.350 0.001 0.000 0.193 23 E C 2.115 178.732 176.600 0.028 0.000 0.989 23 E CA 1.048 57.484 56.400 0.060 0.000 0.800 23 E CB 0.103 29.828 29.700 0.041 0.000 0.746 23 E HN 0.464 nan 8.360 nan 0.000 0.452 24 E N 0.930 121.132 120.200 0.003 0.000 2.051 24 E HA -0.181 4.169 4.350 0.001 0.000 0.192 24 E C 1.927 178.521 176.600 -0.009 0.000 0.991 24 E CA 1.282 57.672 56.400 -0.017 0.000 0.799 24 E CB -0.284 29.394 29.700 -0.037 0.000 0.748 24 E HN 0.278 nan 8.360 nan 0.000 0.449 25 A N 0.720 123.536 122.820 -0.007 0.000 1.902 25 A HA -0.159 4.161 4.320 0.001 0.000 0.217 25 A C 2.178 179.776 177.584 0.024 0.000 1.181 25 A CA 1.344 53.382 52.037 0.000 0.000 0.623 25 A CB -0.686 18.312 19.000 -0.004 0.000 0.818 25 A HN 0.263 nan 8.150 nan 0.000 0.443 26 L N -0.149 121.100 121.223 0.042 0.000 2.017 26 L HA -0.176 4.164 4.340 0.001 0.000 0.208 26 L C 2.472 179.374 176.870 0.054 0.000 1.073 26 L CA 2.197 57.068 54.840 0.051 0.000 0.745 26 L CB -0.895 41.201 42.059 0.062 0.000 0.894 26 L HN 0.471 nan 8.230 nan 0.000 0.432 27 C N -0.438 118.887 119.300 0.042 0.000 2.413 27 C HA -0.148 4.313 4.460 0.001 0.000 0.277 27 C C 2.718 177.758 174.990 0.082 0.000 1.265 27 C CA 0.974 60.017 59.018 0.043 0.000 1.752 27 C CB -1.000 26.739 27.740 -0.002 0.000 1.998 27 C HN 0.590 nan 8.230 nan 0.000 0.489 28 I N 1.209 121.824 120.570 0.075 0.000 2.353 28 I HA -0.154 4.017 4.170 0.001 0.000 0.248 28 I C 2.736 178.984 176.117 0.218 0.000 1.119 28 I CA 1.406 62.808 61.300 0.169 0.000 1.417 28 I CB -0.507 37.560 38.000 0.111 0.000 1.078 28 I HN 0.257 nan 8.210 nan 0.000 0.421 29 A N 0.498 123.378 122.820 0.101 0.000 1.902 29 A HA -0.232 4.089 4.320 0.001 0.000 0.217 29 A C 2.216 179.839 177.584 0.064 0.000 1.181 29 A CA 1.702 53.766 52.037 0.045 0.000 0.623 29 A CB -0.569 18.428 19.000 -0.005 0.000 0.818 29 A HN 0.420 nan 8.150 nan 0.000 0.443 30 E N -1.684 118.576 120.200 0.100 0.000 2.051 30 E HA -0.248 4.102 4.350 0.001 0.000 0.192 30 E C 1.767 178.455 176.600 0.147 0.000 0.991 30 E CA 1.404 57.866 56.400 0.104 0.000 0.799 30 E CB -0.271 29.492 29.700 0.105 0.000 0.748 30 E HN 0.870 nan 8.360 nan 0.000 0.449 31 W N 1.484 122.776 121.300 -0.015 0.000 2.358 31 W HA -0.158 4.503 4.660 0.001 0.000 0.303 31 W C 1.679 178.184 176.519 -0.024 0.000 1.208 31 W CA 1.229 58.565 57.345 -0.016 0.000 1.274 31 W CB -0.324 29.125 29.460 -0.018 0.000 1.138 31 W HN -0.036 nan 8.180 nan 0.000 0.515 32 L N 0.504 121.658 121.223 -0.116 0.000 2.079 32 L HA -0.221 4.119 4.340 0.001 0.000 0.210 32 L C 2.451 179.167 176.870 -0.256 0.000 1.081 32 L CA 1.842 56.477 54.840 -0.342 0.000 0.752 32 L CB -0.809 41.145 42.059 -0.175 0.000 0.896 32 L HN 0.050 nan 8.230 nan 0.000 0.433 33 E N -0.342 119.780 120.200 -0.129 0.000 2.106 33 E HA -0.177 4.174 4.350 0.001 0.000 0.192 33 E C 2.333 178.875 176.600 -0.096 0.000 0.984 33 E CA 0.677 57.025 56.400 -0.087 0.000 0.806 33 E CB 0.031 29.718 29.700 -0.021 0.000 0.750 33 E HN 0.367 nan 8.360 nan 0.000 0.458 34 R N 0.339 120.778 120.500 -0.102 0.000 2.127 34 R HA -0.097 4.243 4.340 0.001 0.000 0.238 34 R C 2.067 178.269 176.300 -0.163 0.000 1.134 34 R CA 0.833 56.877 56.100 -0.093 0.000 0.975 34 R CB -0.184 30.087 30.300 -0.047 0.000 0.865 34 R HN 0.254 nan 8.270 nan 0.000 0.447 35 L N -0.563 120.482 121.223 -0.297 0.000 2.591 35 L HA 0.163 4.504 4.340 0.001 0.000 0.228 35 L C 1.160 177.905 176.870 -0.209 0.000 1.133 35 L CA 0.462 55.116 54.840 -0.310 0.000 0.880 35 L CB 0.088 41.824 42.059 -0.538 0.000 1.033 35 L HN 0.412 nan 8.230 nan 0.000 0.450 36 G N -0.316 108.388 108.800 -0.160 0.000 2.157 36 G HA2 -0.234 3.727 3.960 0.001 0.000 0.248 36 G HA3 -0.234 3.727 3.960 0.001 0.000 0.248 36 G C 0.394 175.221 174.900 -0.121 0.000 0.979 36 G CA -0.292 44.746 45.100 -0.104 0.000 0.650 36 G HN 0.317 nan 8.290 nan 0.000 0.529 37 Q N 1.013 120.706 119.800 -0.180 0.000 3.150 37 Q HA 0.232 4.573 4.340 0.001 0.000 0.297 37 Q C 0.854 176.718 176.000 -0.227 0.000 1.382 37 Q CA -0.143 55.538 55.803 -0.202 0.000 1.059 37 Q CB 0.497 29.096 28.738 -0.232 0.000 1.559 37 Q HN 0.470 nan 8.270 nan 0.000 0.548 38 D N 0.670 120.950 120.400 -0.199 0.000 2.117 38 D HA -0.203 4.438 4.640 0.001 0.000 0.197 38 D C 1.524 177.477 176.300 -0.579 0.000 0.987 38 D CA 1.044 54.912 54.000 -0.221 0.000 0.829 38 D CB 0.337 41.161 40.800 0.040 0.000 0.961 38 D HN 0.528 nan 8.370 nan 0.000 0.460 39 E N 0.556 120.177 120.200 -0.965 0.000 2.051 39 E HA -0.159 4.191 4.350 0.001 0.000 0.192 39 E C 2.003 178.169 176.600 -0.723 0.000 0.991 39 E CA 1.102 56.649 56.400 -1.423 0.000 0.799 39 E CB 0.003 28.806 29.700 -1.495 0.000 0.748 39 E HN 0.167 nan 8.360 nan 0.000 0.449 40 A N 1.105 123.638 122.820 -0.479 0.000 1.902 40 A HA -0.090 4.230 4.320 0.001 0.000 0.217 40 A C 2.381 179.791 177.584 -0.290 0.000 1.181 40 A CA 1.766 53.609 52.037 -0.323 0.000 0.623 40 A CB -0.749 18.114 19.000 -0.228 0.000 0.818 40 A HN 0.418 nan 8.150 nan 0.000 0.443 41 A N -0.255 122.398 122.820 -0.278 0.000 1.902 41 A HA -0.147 4.173 4.320 0.001 0.000 0.217 41 A C 2.183 179.602 177.584 -0.275 0.000 1.181 41 A CA 2.111 54.021 52.037 -0.212 0.000 0.623 41 A CB -0.425 18.480 19.000 -0.159 0.000 0.818 41 A HN 0.459 nan 8.150 nan 0.000 0.443 42 R N -0.319 119.965 120.500 -0.360 0.000 2.073 42 R HA -0.098 4.243 4.340 0.001 0.000 0.234 42 R C 1.925 177.948 176.300 -0.462 0.000 1.134 42 R CA 1.693 57.528 56.100 -0.441 0.000 0.952 42 R CB -0.986 29.115 30.300 -0.333 0.000 0.850 42 R HN 0.435 nan 8.270 nan 0.000 0.433 43 L N 0.378 121.337 121.223 -0.441 0.000 2.013 43 L HA -0.136 4.204 4.340 0.001 0.000 0.212 43 L C 2.039 178.598 176.870 -0.518 0.000 1.073 43 L CA 1.921 56.452 54.840 -0.515 0.000 0.753 43 L CB -0.564 41.267 42.059 -0.380 0.000 0.890 43 L HN 0.339 nan 8.230 nan 0.000 0.432 44 I N -0.896 119.467 120.570 -0.345 0.000 2.179 44 I HA -0.283 3.887 4.170 0.001 0.000 0.242 44 I C 2.701 178.687 176.117 -0.219 0.000 1.088 44 I CA 1.277 62.428 61.300 -0.248 0.000 1.357 44 I CB -0.346 37.567 38.000 -0.144 0.000 1.051 44 I HN 0.240 nan 8.210 nan 0.000 0.409 45 R N 0.590 120.960 120.500 -0.218 0.000 2.083 45 R HA -0.160 4.180 4.340 0.001 0.000 0.237 45 R C 2.359 178.589 176.300 -0.116 0.000 1.137 45 R CA 1.648 57.670 56.100 -0.129 0.000 0.951 45 R CB -0.444 29.744 30.300 -0.186 0.000 0.851 45 R HN 0.336 nan 8.270 nan 0.000 0.434 46 I N -0.075 120.336 120.570 -0.265 0.000 2.226 46 I HA -0.290 3.880 4.170 0.001 0.000 0.245 46 I C 2.669 178.615 176.117 -0.286 0.000 1.100 46 I CA 1.195 62.373 61.300 -0.203 0.000 1.374 46 I CB -0.308 37.480 38.000 -0.352 0.000 1.057 46 I HN 0.186 nan 8.210 nan 0.000 0.413 47 S N -0.199 115.139 115.700 -0.603 0.000 2.368 47 S HA -0.231 4.239 4.470 0.001 0.000 0.225 47 S C 2.284 176.851 174.600 -0.056 0.000 1.030 47 S CA 2.061 59.961 58.200 -0.499 0.000 0.999 47 S CB -0.323 62.523 63.200 -0.590 0.000 0.844 47 S HN 0.464 nan 8.310 nan 0.000 0.459 48 S N 0.506 116.188 115.700 -0.030 0.000 2.356 48 S HA 0.006 4.477 4.470 0.001 0.000 0.223 48 S C 1.885 176.490 174.600 0.009 0.000 1.032 48 S CA 1.391 59.673 58.200 0.138 0.000 1.005 48 S CB -0.583 62.719 63.200 0.170 0.000 0.867 48 S HN 0.577 nan 8.310 nan 0.000 0.449 49 L N 1.002 122.222 121.223 -0.004 0.000 2.027 49 L HA -0.030 4.310 4.340 0.001 0.000 0.206 49 L C 3.012 179.855 176.870 -0.045 0.000 1.074 49 L CA 1.277 56.097 54.840 -0.033 0.000 0.745 49 L CB -0.716 41.381 42.059 0.063 0.000 0.898 49 L HN 0.426 nan 8.230 nan 0.000 0.433 50 A N -0.046 122.825 122.820 0.086 0.000 1.933 50 A HA -0.191 4.129 4.320 0.001 0.000 0.218 50 A C 1.984 179.631 177.584 0.106 0.000 1.175 50 A CA 1.702 53.853 52.037 0.191 0.000 0.628 50 A CB -0.540 18.738 19.000 0.462 0.000 0.814 50 A HN 0.437 nan 8.150 nan 0.000 0.444 51 N N -0.232 118.548 118.700 0.133 0.000 2.512 51 N HA -0.082 4.659 4.740 0.001 0.000 0.183 51 N C 1.379 176.905 175.510 0.027 0.000 1.073 51 N CA 0.820 53.956 53.050 0.144 0.000 0.911 51 N CB -0.146 38.482 38.487 0.235 0.000 0.964 51 N HN 0.672 nan 8.380 nan 0.000 0.447 52 Q N -0.774 118.925 119.800 -0.168 0.000 2.360 52 Q HA 0.179 4.519 4.340 0.001 0.000 0.202 52 Q C 0.703 176.532 176.000 -0.285 0.000 0.915 52 Q CA 0.207 55.850 55.803 -0.266 0.000 0.943 52 Q CB 0.589 29.066 28.738 -0.434 0.000 1.064 52 Q HN 0.334 nan 8.270 nan 0.000 0.511 53 G N 1.790 110.323 108.800 -0.446 0.000 2.143 53 G HA2 -0.292 3.669 3.960 0.001 0.000 0.249 53 G HA3 -0.292 3.669 3.960 0.001 0.000 0.249 53 G C 0.183 174.480 174.900 -1.005 0.000 0.981 53 G CA -0.244 44.311 45.100 -0.908 0.000 0.665 53 G HN 0.229 nan 8.290 nan 0.000 0.528 54 R N 0.377 120.527 120.500 -0.584 0.000 4.071 54 R HA 0.344 4.684 4.340 0.001 0.000 0.220 54 R C 1.007 177.194 176.300 -0.188 0.000 1.614 54 R CA -0.419 55.496 56.100 -0.309 0.000 1.505 54 R CB -0.236 29.964 30.300 -0.167 0.000 1.384 54 R HN 0.460 nan 8.270 nan 0.000 0.758 55 Y N 0.340 120.683 120.300 0.071 0.000 2.181 55 Y HA -0.226 4.325 4.550 0.002 0.000 0.288 55 Y C 2.434 178.404 175.900 0.117 0.000 1.146 55 Y CA 0.943 59.116 58.100 0.123 0.000 1.164 55 Y CB -0.067 38.474 38.460 0.134 0.000 0.982 55 Y HN 0.240 nan 8.280 nan 0.000 0.515 56 Q N 0.539 120.461 119.800 0.202 0.000 2.084 56 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 56 Q C 2.019 178.064 176.000 0.075 0.000 0.978 56 Q CA 1.556 57.434 55.803 0.125 0.000 0.844 56 Q CB -0.282 28.506 28.738 0.084 0.000 0.898 56 Q HN 0.650 nan 8.270 nan 0.000 0.426 57 E N 0.413 120.644 120.200 0.052 0.000 2.106 57 E HA -0.108 4.242 4.350 0.001 0.000 0.192 57 E C 1.910 178.549 176.600 0.065 0.000 0.984 57 E CA 0.876 57.283 56.400 0.011 0.000 0.806 57 E CB -0.084 29.616 29.700 0.001 0.000 0.750 57 E HN 0.310 nan 8.360 nan 0.000 0.458 58 A N 1.103 124.035 122.820 0.187 0.000 1.933 58 A HA -0.135 4.186 4.320 0.001 0.000 0.218 58 A C 2.120 179.945 177.584 0.402 0.000 1.175 58 A CA 0.975 53.233 52.037 0.368 0.000 0.628 58 A CB -0.522 18.706 19.000 0.379 0.000 0.814 58 A HN 0.158 nan 8.150 nan 0.000 0.444 59 L N -0.761 120.601 121.223 0.233 0.000 2.465 59 L HA -0.097 4.244 4.340 0.001 0.000 0.224 59 L C 2.845 179.614 176.870 -0.170 0.000 1.145 59 L CA 0.501 55.365 54.840 0.040 0.000 0.834 59 L CB -0.320 41.766 42.059 0.046 0.000 0.944 59 L HN 0.450 nan 8.230 nan 0.000 0.451 60 A N -0.216 122.534 122.820 -0.115 0.000 2.019 60 A HA -0.191 4.129 4.320 0.001 0.000 0.219 60 A C 1.796 179.260 177.584 -0.200 0.000 1.164 60 A CA 1.371 53.314 52.037 -0.157 0.000 0.644 60 A CB -0.594 18.247 19.000 -0.265 0.000 0.805 60 A HN 0.364 nan 8.150 nan 0.000 0.449 61 F N -0.296 119.623 119.950 -0.052 0.000 2.661 61 F HA 0.154 4.682 4.527 0.001 0.000 0.298 61 F C 2.485 178.074 175.800 -0.350 0.000 1.137 61 F CA 0.202 58.190 58.000 -0.019 0.000 1.454 61 F CB -0.365 38.776 39.000 0.237 0.000 1.103 61 F HN 0.253 nan 8.300 nan 0.000 0.577 62 A N -1.208 121.101 122.820 -0.852 0.000 1.969 62 A HA -0.144 4.176 4.320 0.001 0.000 0.218 62 A C 0.872 178.171 177.584 -0.475 0.000 1.169 62 A CA 0.672 51.959 52.037 -1.249 0.000 0.635 62 A CB -0.999 17.207 19.000 -1.323 0.000 0.810 62 A HN 0.233 nan 8.150 nan 0.000 0.445 63 H N -0.111 118.825 119.070 -0.224 0.000 3.248 63 H HA 0.216 4.772 4.556 0.001 0.000 0.258 63 H C 1.589 176.875 175.328 -0.070 0.000 0.923 63 H CA 0.900 56.880 56.048 -0.115 0.000 1.416 63 H CB -0.492 29.213 29.762 -0.095 0.000 1.523 63 H HN 0.594 nan 8.280 nan 0.000 0.528 64 G N 3.707 112.535 108.800 0.048 0.000 2.168 64 G HA2 -0.364 3.596 3.960 0.001 0.000 0.263 64 G HA3 -0.364 3.596 3.960 0.001 0.000 0.263 64 G C 0.581 175.469 174.900 -0.020 0.000 0.977 64 G CA 0.367 45.473 45.100 0.009 0.000 0.659 64 G HN 0.749 nan 8.290 nan 0.000 0.533 65 N N 1.220 119.927 118.700 0.012 0.000 2.132 65 N HA 0.143 4.884 4.740 0.001 0.000 0.280 65 N C -0.115 175.361 175.510 -0.057 0.000 1.318 65 N CA 0.047 53.135 53.050 0.063 0.000 0.822 65 N CB 0.738 39.398 38.487 0.288 0.000 1.058 65 N HN 0.255 nan 8.380 nan 0.000 0.489 66 P HA 0.126 nan 4.420 nan 0.000 0.261 66 P C -0.736 176.269 177.300 -0.492 0.000 1.268 66 P CA 0.331 63.136 63.100 -0.491 0.000 0.833 66 P CB 0.243 31.452 31.700 -0.818 0.000 1.231 67 W N 1.143 122.488 121.300 0.076 0.000 2.299 67 W HA 0.327 4.987 4.660 0.001 0.000 0.319 67 W C -2.202 174.349 176.519 0.054 0.000 1.008 67 W CA -2.317 55.055 57.345 0.046 0.000 1.384 67 W CB 1.307 30.778 29.460 0.018 0.000 1.220 67 W HN 0.001 nan 8.180 nan 0.000 0.402 68 P HA -0.204 nan 4.420 nan 0.000 0.217 68 P C 1.600 178.964 177.300 0.106 0.000 1.148 68 P CA 2.315 65.499 63.100 0.139 0.000 0.828 68 P CB 0.267 32.025 31.700 0.097 0.000 0.783 69 A N -1.020 121.869 122.820 0.116 0.000 2.125 69 A HA -0.105 4.216 4.320 0.001 0.000 0.219 69 A C 1.947 179.560 177.584 0.049 0.000 1.156 69 A CA 1.085 53.154 52.037 0.053 0.000 0.671 69 A CB -1.372 17.655 19.000 0.046 0.000 0.794 69 A HN 0.186 nan 8.150 nan 0.000 0.459 70 L N -0.966 120.302 121.223 0.076 0.000 2.509 70 L HA -0.002 4.338 4.340 0.001 0.000 0.222 70 L C 2.074 178.806 176.870 -0.230 0.000 1.123 70 L CA 0.143 54.980 54.840 -0.005 0.000 0.856 70 L CB -0.350 41.676 42.059 -0.055 0.000 0.985 70 L HN 0.282 nan 8.230 nan 0.000 0.456 71 E N 0.759 120.905 120.200 -0.090 0.000 2.097 71 E HA -0.203 4.147 4.350 0.001 0.000 0.196 71 E C -0.361 176.123 176.600 -0.193 0.000 1.000 71 E CA 1.434 57.813 56.400 -0.035 0.000 0.804 71 E CB -1.313 28.441 29.700 0.090 0.000 0.740 71 E HN 0.412 nan 8.360 nan 0.000 0.454 72 P HA -0.164 nan 4.420 nan 0.000 0.216 72 P C 0.960 177.904 177.300 -0.594 0.000 1.150 72 P CA 1.252 63.785 63.100 -0.945 0.000 0.843 72 P CB -0.324 30.238 31.700 -1.896 0.000 0.787 73 W N -1.595 119.434 121.300 -0.452 0.000 2.363 73 W HA -0.109 4.551 4.660 0.001 0.000 0.296 73 W C 1.989 178.457 176.519 -0.085 0.000 1.212 73 W CA 0.657 57.837 57.345 -0.274 0.000 1.260 73 W CB -1.410 27.822 29.460 -0.379 0.000 1.131 73 W HN -0.105 nan 8.180 nan 0.000 0.530 74 F N 0.315 120.428 119.950 0.272 0.000 2.146 74 F HA -0.067 4.460 4.527 0.001 0.000 0.298 74 F C 2.434 178.334 175.800 0.167 0.000 1.096 74 F CA 0.835 58.959 58.000 0.207 0.000 1.275 74 F CB -1.769 37.319 39.000 0.147 0.000 1.008 74 F HN -0.107 nan 8.300 nan 0.000 0.480 75 A N 0.551 123.534 122.820 0.272 0.000 1.908 75 A HA -0.158 4.162 4.320 0.001 0.000 0.218 75 A C 2.324 180.046 177.584 0.229 0.000 1.181 75 A CA 1.613 53.783 52.037 0.222 0.000 0.627 75 A CB -1.208 17.934 19.000 0.236 0.000 0.818 75 A HN 0.391 nan 8.150 nan 0.000 0.445 76 L N -0.976 120.387 121.223 0.233 0.000 2.046 76 L HA -0.250 4.091 4.340 0.001 0.000 0.208 76 L C 2.751 179.849 176.870 0.380 0.000 1.077 76 L CA 1.291 56.312 54.840 0.301 0.000 0.747 76 L CB -0.646 41.587 42.059 0.290 0.000 0.896 76 L HN 0.507 nan 8.230 nan 0.000 0.432 77 C N -0.119 119.405 119.300 0.374 0.000 2.432 77 C HA -0.150 4.311 4.460 0.001 0.000 0.277 77 C C 2.662 177.740 174.990 0.147 0.000 1.249 77 C CA 0.719 59.926 59.018 0.315 0.000 1.725 77 C CB -0.691 27.324 27.740 0.458 0.000 2.028 77 C HN 0.512 nan 8.230 nan 0.000 0.477 78 E N -0.898 119.421 120.200 0.198 0.000 2.077 78 E HA -0.262 4.089 4.350 0.001 0.000 0.193 78 E C 1.826 178.501 176.600 0.125 0.000 0.989 78 E CA 1.556 58.041 56.400 0.142 0.000 0.800 78 E CB -0.221 29.570 29.700 0.151 0.000 0.746 78 E HN 0.819 nan 8.360 nan 0.000 0.452 79 W N 1.580 122.827 121.300 -0.088 0.000 2.333 79 W HA -0.207 4.453 4.660 -0.000 0.000 0.316 79 W C 1.972 178.338 176.519 -0.256 0.000 1.215 79 W CA 1.765 59.000 57.345 -0.183 0.000 1.278 79 W CB -0.439 28.866 29.460 -0.259 0.000 1.154 79 W HN 0.180 nan 8.180 nan 0.000 0.486 80 H N -0.273 118.605 119.070 -0.320 0.000 2.491 80 H HA -0.008 4.548 4.556 0.001 0.000 0.290 80 H C 2.009 177.040 175.328 -0.497 0.000 1.050 80 H CA 1.572 57.203 56.048 -0.695 0.000 1.309 80 H CB -0.451 28.597 29.762 -1.190 0.000 1.392 80 H HN 0.247 nan 8.280 nan 0.000 0.554 81 L N -0.256 120.843 121.223 -0.207 0.000 2.591 81 L HA 0.113 4.454 4.340 0.001 0.000 0.228 81 L C 1.417 178.264 176.870 -0.038 0.000 1.133 81 L CA 0.410 55.217 54.840 -0.055 0.000 0.880 81 L CB 0.159 42.241 42.059 0.039 0.000 1.033 81 L HN 0.322 nan 8.230 nan 0.000 0.450 82 G N 0.786 109.539 108.800 -0.079 0.000 2.168 82 G HA2 -0.304 3.657 3.960 0.001 0.000 0.257 82 G HA3 -0.304 3.657 3.960 0.001 0.000 0.257 82 G C 0.338 175.242 174.900 0.007 0.000 0.997 82 G CA -0.104 44.968 45.100 -0.047 0.000 0.708 82 G HN 0.305 nan 8.290 nan 0.000 0.520 83 L N 1.570 122.810 121.223 0.029 0.000 2.391 83 L HA 0.349 4.690 4.340 0.001 0.000 0.249 83 L C 2.186 179.092 176.870 0.059 0.000 1.308 83 L CA 0.140 55.007 54.840 0.045 0.000 1.209 83 L CB -0.232 41.860 42.059 0.055 0.000 1.401 83 L HN 0.239 nan 8.230 nan 0.000 0.416 84 G N 0.958 109.790 108.800 0.053 0.000 2.476 84 G HA2 -0.317 3.643 3.960 0.001 0.000 0.218 84 G HA3 -0.317 3.643 3.960 0.001 0.000 0.218 84 G C 1.619 176.548 174.900 0.049 0.000 1.164 84 G CA 0.993 46.129 45.100 0.060 0.000 0.768 84 G HN 0.637 nan 8.290 nan 0.000 0.560 85 A N 0.866 123.710 122.820 0.039 0.000 1.929 85 A HA 0.412 4.733 4.320 0.001 0.000 0.216 85 A C 2.791 180.398 177.584 0.038 0.000 1.176 85 A CA 1.971 54.028 52.037 0.033 0.000 0.628 85 A CB -0.649 18.367 19.000 0.027 0.000 0.816 85 A HN 0.750 nan 8.150 nan 0.000 0.444 86 A N -0.215 122.631 122.820 0.044 0.000 1.902 86 A HA -0.022 4.299 4.320 0.001 0.000 0.217 86 A C 2.113 179.733 177.584 0.061 0.000 1.181 86 A CA 1.691 53.757 52.037 0.049 0.000 0.623 86 A CB -0.669 18.360 19.000 0.050 0.000 0.818 86 A HN 0.709 nan 8.150 nan 0.000 0.443 87 L N 0.358 121.624 121.223 0.072 0.000 2.012 87 L HA -0.209 4.131 4.340 0.001 0.000 0.210 87 L C 1.630 178.532 176.870 0.054 0.000 1.073 87 L CA 2.707 57.596 54.840 0.080 0.000 0.748 87 L CB -0.780 41.336 42.059 0.094 0.000 0.891 87 L HN 0.363 nan 8.230 nan 0.000 0.431 88 D N -0.596 119.828 120.400 0.040 0.000 2.144 88 D HA -0.164 4.476 4.640 0.001 0.000 0.199 88 D C 2.331 178.647 176.300 0.027 0.000 0.984 88 D CA 1.239 55.253 54.000 0.023 0.000 0.834 88 D CB -0.126 40.684 40.800 0.018 0.000 0.955 88 D HN 0.416 nan 8.370 nan 0.000 0.465 89 R N 0.327 120.848 120.500 0.034 0.000 2.075 89 R HA -0.019 4.321 4.340 0.001 0.000 0.232 89 R C 2.409 178.737 176.300 0.045 0.000 1.126 89 R CA 0.779 56.900 56.100 0.035 0.000 0.963 89 R CB -0.132 30.188 30.300 0.034 0.000 0.858 89 R HN 0.099 nan 8.270 nan 0.000 0.435 90 R N 1.126 121.662 120.500 0.061 0.000 2.073 90 R HA -0.114 4.227 4.340 0.001 0.000 0.234 90 R C 2.276 178.624 176.300 0.079 0.000 1.134 90 R CA 1.367 57.516 56.100 0.082 0.000 0.952 90 R CB -0.291 30.078 30.300 0.115 0.000 0.850 90 R HN 0.168 nan 8.270 nan 0.000 0.433 91 L N 0.205 121.468 121.223 0.067 0.000 2.042 91 L HA -0.172 4.169 4.340 0.001 0.000 0.210 91 L C 2.741 179.632 176.870 0.035 0.000 1.076 91 L CA 1.400 56.271 54.840 0.052 0.000 0.749 91 L CB -0.706 41.357 42.059 0.006 0.000 0.893 91 L HN 0.357 nan 8.230 nan 0.000 0.432 92 A N 0.436 123.271 122.820 0.026 0.000 1.940 92 A HA -0.143 4.178 4.320 0.001 0.000 0.219 92 A C 2.407 180.008 177.584 0.027 0.000 1.176 92 A CA 1.831 53.879 52.037 0.019 0.000 0.631 92 A CB -1.197 17.812 19.000 0.016 0.000 0.814 92 A HN 0.462 nan 8.150 nan 0.000 0.446 93 G N -0.208 108.615 108.800 0.038 0.000 2.404 93 G HA2 -0.144 3.817 3.960 0.001 0.000 0.215 93 G HA3 -0.144 3.817 3.960 0.001 0.000 0.215 93 G C 1.505 176.432 174.900 0.046 0.000 1.174 93 G CA 0.965 46.090 45.100 0.041 0.000 0.780 93 G HN 0.437 nan 8.290 nan 0.000 0.537 94 L N 1.084 122.342 121.223 0.059 0.000 2.191 94 L HA 0.017 4.357 4.340 0.001 0.000 0.212 94 L C 3.116 180.017 176.870 0.052 0.000 1.103 94 L CA 0.601 55.480 54.840 0.066 0.000 0.769 94 L CB -0.633 41.485 42.059 0.098 0.000 0.908 94 L HN 0.328 nan 8.230 nan 0.000 0.438 95 G N 0.178 109.001 108.800 0.038 0.000 2.469 95 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 95 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 95 G C 1.407 176.318 174.900 0.020 0.000 1.136 95 G CA 0.819 45.932 45.100 0.022 0.000 0.759 95 G HN 0.510 nan 8.290 nan 0.000 0.562 96 G N -0.187 108.627 108.800 0.022 0.000 3.233 96 G HA2 0.301 4.261 3.960 0.001 0.000 0.227 96 G HA3 0.301 4.261 3.960 0.001 0.000 0.227 96 G C 0.662 175.575 174.900 0.022 0.000 1.175 96 G CA 0.606 45.717 45.100 0.019 0.000 0.781 96 G HN 0.489 nan 8.290 nan 0.000 0.542 97 S N 0.316 116.033 115.700 0.028 0.000 2.568 97 S HA 0.166 4.636 4.470 0.001 0.000 0.282 97 S C 1.963 176.578 174.600 0.025 0.000 1.338 97 S CA 0.411 58.630 58.200 0.030 0.000 1.045 97 S CB 0.830 64.053 63.200 0.038 0.000 0.873 97 S HN 0.447 nan 8.310 nan 0.000 0.516 98 S N 2.152 117.867 115.700 0.024 0.000 2.527 98 S HA 0.033 4.504 4.470 0.001 0.000 0.222 98 S C 0.354 174.967 174.600 0.021 0.000 0.985 98 S CA -0.011 58.201 58.200 0.020 0.000 0.921 98 S CB -0.157 63.054 63.200 0.019 0.000 0.772 98 S HN 0.772 nan 8.310 nan 0.000 0.529 99 D N 3.395 123.810 120.400 0.025 0.000 2.339 99 D HA 0.230 4.870 4.640 0.001 0.000 0.241 99 D C -1.343 174.971 176.300 0.024 0.000 1.183 99 D CA -2.254 51.761 54.000 0.025 0.000 0.859 99 D CB 1.690 42.507 40.800 0.029 0.000 1.067 99 D HN 0.068 nan 8.370 nan 0.000 0.484 100 P HA -0.160 nan 4.420 nan 0.000 0.218 100 P C 1.022 178.337 177.300 0.025 0.000 1.148 100 P CA 0.895 64.006 63.100 0.018 0.000 0.822 100 P CB 0.248 31.955 31.700 0.012 0.000 0.784 101 A N -0.073 122.762 122.820 0.026 0.000 1.930 101 A HA -0.097 4.223 4.320 0.001 0.000 0.217 101 A C 2.442 180.062 177.584 0.061 0.000 1.175 101 A CA 1.058 53.116 52.037 0.035 0.000 0.627 101 A CB -1.476 17.536 19.000 0.020 0.000 0.815 101 A HN 0.127 nan 8.150 nan 0.000 0.443 102 L N -0.933 120.318 121.223 0.047 0.000 2.027 102 L HA -0.161 4.180 4.340 0.001 0.000 0.206 102 L C 3.117 180.047 176.870 0.100 0.000 1.074 102 L CA 1.044 55.922 54.840 0.063 0.000 0.745 102 L CB -0.476 41.605 42.059 0.037 0.000 0.898 102 L HN 0.449 nan 8.230 nan 0.000 0.433 103 A N -0.237 122.620 122.820 0.061 0.000 1.902 103 A HA -0.233 4.087 4.320 0.001 0.000 0.217 103 A C 1.861 179.466 177.584 0.035 0.000 1.181 103 A CA 2.007 54.071 52.037 0.045 0.000 0.623 103 A CB -0.476 18.539 19.000 0.025 0.000 0.818 103 A HN 0.371 nan 8.150 nan 0.000 0.443 104 D N -1.240 119.180 120.400 0.035 0.000 2.149 104 D HA -0.086 4.554 4.640 0.001 0.000 0.201 104 D C 1.601 177.895 176.300 -0.009 0.000 0.972 104 D CA 1.036 55.037 54.000 0.003 0.000 0.835 104 D CB -0.452 40.350 40.800 0.002 0.000 0.966 104 D HN 0.499 nan 8.370 nan 0.000 0.476 105 F N 1.845 121.748 119.950 -0.079 0.000 2.102 105 F HA -0.182 4.346 4.527 0.001 0.000 0.298 105 F C 2.173 177.903 175.800 -0.117 0.000 1.105 105 F CA 1.712 59.645 58.000 -0.112 0.000 1.239 105 F CB -0.132 38.792 39.000 -0.127 0.000 0.991 105 F HN -0.059 nan 8.300 nan 0.000 0.474 106 A N 0.604 123.467 122.820 0.072 0.000 1.877 106 A HA -0.070 4.251 4.320 0.001 0.000 0.216 106 A C 2.424 179.915 177.584 -0.155 0.000 1.186 106 A CA 1.907 53.932 52.037 -0.019 0.000 0.620 106 A CB -1.643 17.406 19.000 0.082 0.000 0.822 106 A HN 0.540 nan 8.150 nan 0.000 0.443 107 A N -0.563 122.189 122.820 -0.112 0.000 1.902 107 A HA 0.112 4.432 4.320 0.001 0.000 0.217 107 A C 2.420 179.895 177.584 -0.182 0.000 1.181 107 A CA 2.007 53.973 52.037 -0.117 0.000 0.623 107 A CB -1.402 17.552 19.000 -0.075 0.000 0.818 107 A HN 0.748 nan 8.150 nan 0.000 0.443 108 G N -1.057 107.600 108.800 -0.238 0.000 2.402 108 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 108 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 108 G C 1.660 176.326 174.900 -0.390 0.000 1.162 108 G CA 1.126 46.056 45.100 -0.283 0.000 0.777 108 G HN 0.456 nan 8.290 nan 0.000 0.539 109 M N -0.001 119.249 119.600 -0.583 0.000 2.200 109 M HA 0.055 4.535 4.480 0.001 0.000 0.265 109 M C 2.618 178.668 176.300 -0.417 0.000 1.066 109 M CA 1.322 56.238 55.300 -0.640 0.000 1.127 109 M CB -0.069 31.984 32.600 -0.911 0.000 1.379 109 M HN 0.293 nan 8.290 nan 0.000 0.420 110 R N 0.282 120.599 120.500 -0.303 0.000 2.073 110 R HA -0.142 4.199 4.340 0.001 0.000 0.234 110 R C 1.969 178.168 176.300 -0.167 0.000 1.134 110 R CA 1.862 57.846 56.100 -0.194 0.000 0.952 110 R CB -0.442 29.778 30.300 -0.132 0.000 0.850 110 R HN 0.416 nan 8.270 nan 0.000 0.433 111 A N 0.669 123.387 122.820 -0.170 0.000 1.933 111 A HA -0.244 4.077 4.320 0.001 0.000 0.218 111 A C 2.107 179.609 177.584 -0.137 0.000 1.175 111 A CA 1.633 53.591 52.037 -0.132 0.000 0.628 111 A CB -0.595 18.331 19.000 -0.123 0.000 0.814 111 A HN 0.664 nan 8.150 nan 0.000 0.444 112 Q N -1.015 118.670 119.800 -0.192 0.000 2.187 112 Q HA 0.015 4.355 4.340 0.001 0.000 0.199 112 Q C 1.594 177.503 176.000 -0.152 0.000 0.957 112 Q CA 1.514 57.212 55.803 -0.174 0.000 0.857 112 Q CB -0.018 28.582 28.738 -0.230 0.000 0.929 112 Q HN 0.306 nan 8.270 nan 0.000 0.453 113 V N 0.213 120.004 119.914 -0.204 0.000 2.795 113 V HA 0.151 4.271 4.120 0.001 0.000 0.243 113 V C 1.149 177.212 176.094 -0.052 0.000 1.069 113 V CA 1.170 63.382 62.300 -0.146 0.000 1.089 113 V CB 0.254 31.877 31.823 -0.334 0.000 0.756 113 V HN 0.418 nan 8.190 nan 0.000 0.471 114 R N 0.110 120.566 120.500 -0.074 0.000 2.265 114 R HA 0.740 5.080 4.340 0.001 0.000 0.314 114 R C -0.024 176.258 176.300 -0.029 0.000 1.053 114 R CA 0.674 56.751 56.100 -0.038 0.000 0.931 114 R CB -0.399 29.873 30.300 -0.047 0.000 1.024 114 R HN 0.660 nan 8.270 nan 0.000 0.457 115 T N 0.000 114.547 114.554 -0.012 0.000 3.816 115 T HA 0.000 4.351 4.350 0.001 0.000 0.228 115 T CA 0.000 nan 62.100 nan 0.000 1.349 115 T CB 0.000 nan 68.868 nan 0.000 0.612 115 T HN 0.000 nan 8.240 nan 0.000 0.658