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 3gt2_1_A DATA FIRST_RESID 69 DATA SEQUENCE GVRAXDYQQA TDVVIARGLS QRGVPFSWAG GGINGPTRGT GTGANTVGFD DATA SEQUENCE ASGLXQYAYA GAGIKLPRSS GAXYRVGQKI LPQQARKGDL IFYGPEGTQS DATA SEQUENCE VAXYLGNNQX LEVGDVVQVS PVRTAGXAPY XVRVL 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 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 69 G C 0.000 174.915 174.900 0.026 0.000 0.946 69 G CA 0.000 45.111 45.100 0.019 0.000 0.502 70 V N 1.668 121.595 119.914 0.021 0.000 2.515 70 V HA -0.032 4.088 4.120 -0.000 0.000 0.250 70 V C 2.652 178.768 176.094 0.036 0.000 1.058 70 V CA 2.278 64.593 62.300 0.024 0.000 1.064 70 V CB -0.364 31.469 31.823 0.017 0.000 0.675 70 V HN 0.369 nan 8.190 nan 0.000 0.461 71 R N 0.386 120.906 120.500 0.032 0.000 2.080 71 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 71 R C 1.432 177.779 176.300 0.079 0.000 1.137 71 R CA 1.395 57.518 56.100 0.039 0.000 0.943 71 R CB -0.400 29.907 30.300 0.012 0.000 0.846 71 R HN 0.524 nan 8.270 nan 0.000 0.431 75 Y N 2.478 122.781 120.300 0.005 0.000 2.128 75 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 75 Y C 2.178 178.081 175.900 0.005 0.000 1.154 75 Y CA 2.492 60.599 58.100 0.011 0.000 1.149 75 Y CB -0.263 38.206 38.460 0.015 0.000 0.976 75 Y HN -0.000 nan 8.280 nan 0.000 0.505 76 Q N -0.245 119.460 119.800 -0.159 0.000 2.084 76 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 76 Q C 2.394 178.288 176.000 -0.175 0.000 0.978 76 Q CA 1.850 57.502 55.803 -0.251 0.000 0.844 76 Q CB -0.243 28.436 28.738 -0.098 0.000 0.898 76 Q HN 0.629 nan 8.270 nan 0.000 0.426 77 Q N -0.122 119.623 119.800 -0.092 0.000 2.079 77 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 77 Q C 2.157 178.103 176.000 -0.090 0.000 0.974 77 Q CA 1.212 56.971 55.803 -0.073 0.000 0.840 77 Q CB -0.137 28.579 28.738 -0.036 0.000 0.898 77 Q HN 0.400 nan 8.270 nan 0.000 0.430 78 A N 0.296 123.069 122.820 -0.079 0.000 1.877 78 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 78 A C 2.234 179.733 177.584 -0.141 0.000 1.186 78 A CA 1.961 53.952 52.037 -0.077 0.000 0.620 78 A CB -0.973 18.022 19.000 -0.008 0.000 0.822 78 A HN 0.344 nan 8.150 nan 0.000 0.443 79 T N -0.281 114.148 114.554 -0.208 0.000 2.720 79 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 79 T C 1.661 176.237 174.700 -0.207 0.000 1.037 79 T CA 1.877 63.830 62.100 -0.245 0.000 1.144 79 T CB -0.461 68.174 68.868 -0.387 0.000 0.864 79 T HN 0.741 nan 8.240 nan 0.000 0.444 80 D N 0.448 120.742 120.400 -0.177 0.000 2.117 80 D HA -0.088 4.551 4.640 -0.000 0.000 0.197 80 D C 2.049 178.269 176.300 -0.133 0.000 0.987 80 D CA 0.720 54.637 54.000 -0.140 0.000 0.829 80 D CB -0.198 40.535 40.800 -0.111 0.000 0.961 80 D HN 0.153 nan 8.370 nan 0.000 0.460 81 V N -0.198 119.636 119.914 -0.133 0.000 2.343 81 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 81 V C 2.504 178.492 176.094 -0.178 0.000 1.051 81 V CA 1.287 63.508 62.300 -0.131 0.000 1.036 81 V CB -0.229 31.524 31.823 -0.115 0.000 0.654 81 V HN 0.201 nan 8.190 nan 0.000 0.451 82 V N -0.295 119.474 119.914 -0.242 0.000 2.358 82 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 82 V C 2.144 178.055 176.094 -0.304 0.000 1.047 82 V CA 2.012 64.091 62.300 -0.369 0.000 1.035 82 V CB -0.432 31.014 31.823 -0.627 0.000 0.658 82 V HN 0.435 nan 8.190 nan 0.000 0.452 83 I N 0.483 120.913 120.570 -0.234 0.000 2.179 83 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 83 I C 2.711 178.758 176.117 -0.116 0.000 1.088 83 I CA 1.462 62.664 61.300 -0.164 0.000 1.357 83 I CB -0.625 37.291 38.000 -0.140 0.000 1.051 83 I HN 0.286 nan 8.210 nan 0.000 0.409 84 A N 0.960 123.716 122.820 -0.107 0.000 1.892 84 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 84 A C 2.395 179.952 177.584 -0.046 0.000 1.188 84 A CA 1.796 53.792 52.037 -0.069 0.000 0.631 84 A CB -0.642 18.319 19.000 -0.065 0.000 0.822 84 A HN 0.329 nan 8.150 nan 0.000 0.447 85 R N -1.092 119.363 120.500 -0.074 0.000 2.075 85 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 85 R C 2.448 178.791 176.300 0.070 0.000 1.126 85 R CA 1.123 57.208 56.100 -0.024 0.000 0.963 85 R CB -0.648 29.541 30.300 -0.185 0.000 0.858 85 R HN 0.541 nan 8.270 nan 0.000 0.435 86 G N 1.091 109.878 108.800 -0.022 0.000 2.421 86 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 86 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 86 G C 1.418 176.317 174.900 -0.002 0.000 1.171 86 G CA 0.448 45.540 45.100 -0.014 0.000 0.775 86 G HN 0.132 nan 8.290 nan 0.000 0.543 87 L N 1.647 122.861 121.223 -0.016 0.000 2.191 87 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 87 L C 3.197 180.077 176.870 0.016 0.000 1.103 87 L CA 1.378 56.213 54.840 -0.008 0.000 0.769 87 L CB -0.342 41.704 42.059 -0.023 0.000 0.908 87 L HN 0.458 nan 8.230 nan 0.000 0.438 88 S N -1.157 114.567 115.700 0.041 0.000 2.507 88 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 88 S C 1.647 176.287 174.600 0.065 0.000 0.988 88 S CA 0.598 58.834 58.200 0.060 0.000 0.944 88 S CB -0.089 63.167 63.200 0.094 0.000 0.762 88 S HN 0.428 nan 8.310 nan 0.000 0.526 89 Q N 0.691 120.529 119.800 0.063 0.000 2.280 89 Q HA 0.286 4.626 4.340 -0.000 0.000 0.201 89 Q C -0.007 176.030 176.000 0.062 0.000 0.890 89 Q CA -0.042 55.802 55.803 0.068 0.000 0.947 89 Q CB -0.014 28.756 28.738 0.054 0.000 1.081 89 Q HN 0.611 nan 8.270 nan 0.000 0.502 90 R N 0.065 120.587 120.500 0.038 0.000 2.537 90 R HA 0.113 4.453 4.340 -0.000 0.000 0.281 90 R C 1.089 177.414 176.300 0.041 0.000 0.988 90 R CA 1.178 57.298 56.100 0.033 0.000 1.077 90 R CB 0.011 30.322 30.300 0.019 0.000 0.932 90 R HN 0.418 nan 8.270 nan 0.000 0.409 91 G N 1.358 110.186 108.800 0.047 0.000 2.234 91 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 91 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 91 G C 0.181 175.115 174.900 0.057 0.000 0.997 91 G CA -0.093 45.034 45.100 0.045 0.000 0.623 91 G HN 0.473 nan 8.290 nan 0.000 0.514 92 V N 3.323 123.286 119.914 0.082 0.000 2.655 92 V HA 0.353 4.473 4.120 -0.000 0.000 0.300 92 V C -1.276 174.882 176.094 0.107 0.000 1.044 92 V CA -0.596 61.756 62.300 0.087 0.000 1.095 92 V CB 1.126 33.038 31.823 0.150 0.000 0.952 92 V HN 0.196 nan 8.190 nan 0.000 0.485 93 P HA 0.121 nan 4.420 nan 0.000 0.272 93 P C -0.494 176.895 177.300 0.148 0.000 1.223 93 P CA -0.450 62.712 63.100 0.102 0.000 0.784 93 P CB 0.368 32.103 31.700 0.058 0.000 0.923 94 F N 2.067 122.054 119.950 0.062 0.000 2.572 94 F HA 0.257 4.784 4.527 -0.001 0.000 0.370 94 F C 0.337 176.181 175.800 0.074 0.000 1.103 94 F CA 0.887 58.933 58.000 0.078 0.000 1.286 94 F CB 0.255 39.301 39.000 0.078 0.000 1.105 94 F HN 0.120 nan 8.300 nan 0.000 0.583 95 S N 7.858 123.085 115.700 -0.788 0.000 2.672 95 S HA 0.161 4.631 4.470 -0.000 0.000 0.291 95 S C -1.147 172.919 174.600 -0.890 0.000 1.145 95 S CA -0.754 57.032 58.200 -0.689 0.000 1.013 95 S CB 0.275 63.293 63.200 -0.302 0.000 1.017 95 S HN 0.821 nan 8.310 nan 0.000 0.487 96 W N 5.380 126.160 121.300 -0.867 0.000 2.505 96 W HA 0.271 4.930 4.660 -0.001 0.000 0.332 96 W C 0.741 177.131 176.519 -0.215 0.000 1.434 96 W CA 1.160 58.255 57.345 -0.416 0.000 1.320 96 W CB -0.364 29.055 29.460 -0.067 0.000 1.363 96 W HN 1.333 nan 8.180 nan 0.000 0.565 97 A N 4.141 126.629 122.820 -0.554 0.000 2.887 97 A HA -0.180 4.140 4.320 -0.000 0.000 0.257 97 A C 0.555 178.041 177.584 -0.164 0.000 1.372 97 A CA 1.200 53.046 52.037 -0.318 0.000 0.879 97 A CB -1.933 16.982 19.000 -0.142 0.000 1.082 97 A HN 1.192 nan 8.150 nan 0.000 0.703 98 G N -1.483 107.198 108.800 -0.199 0.000 2.420 98 G HA2 0.767 4.727 3.960 -0.000 0.000 0.284 98 G HA3 0.767 4.727 3.960 -0.000 0.000 0.284 98 G C 0.908 175.743 174.900 -0.108 0.000 1.177 98 G CA 0.881 45.882 45.100 -0.166 0.000 0.841 98 G HN 2.485 nan 8.290 nan 0.000 0.527 99 G N -0.684 108.031 108.800 -0.143 0.000 2.756 99 G HA2 0.532 4.492 3.960 -0.000 0.000 0.678 99 G HA3 0.532 4.492 3.960 -0.000 0.000 0.678 99 G C 0.218 175.183 174.900 0.108 0.000 1.349 99 G CA 0.095 45.119 45.100 -0.126 0.000 0.847 99 G HN 2.413 nan 8.290 nan 0.000 0.548 100 G N -2.036 106.910 108.800 0.244 0.000 2.335 100 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 100 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 100 G C 0.978 176.068 174.900 0.316 0.000 1.261 100 G CA 0.133 45.374 45.100 0.235 0.000 0.871 100 G HN 1.302 nan 8.290 nan 0.000 0.491 101 I N 0.686 121.389 120.570 0.222 0.000 2.300 101 I HA -0.205 3.965 4.170 -0.000 0.000 0.252 101 I C 1.911 178.208 176.117 0.299 0.000 1.119 101 I CA 1.307 62.737 61.300 0.217 0.000 1.384 101 I CB -0.051 38.021 38.000 0.119 0.000 1.062 101 I HN 0.298 nan 8.210 nan 0.000 0.426 102 N N 0.428 119.283 118.700 0.259 0.000 2.280 102 N HA 0.181 4.921 4.740 -0.000 0.000 0.192 102 N C 0.616 176.286 175.510 0.268 0.000 1.109 102 N CA 0.886 54.081 53.050 0.242 0.000 0.855 102 N CB 1.100 39.658 38.487 0.120 0.000 0.974 102 N HN 0.484 nan 8.380 nan 0.000 0.482 103 G N 0.649 109.604 108.800 0.258 0.000 2.331 103 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.402 103 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.402 103 G C -3.212 171.466 174.900 -0.370 0.000 1.275 103 G CA -1.061 43.978 45.100 -0.102 0.000 1.003 103 G HN -0.128 nan 8.290 nan 0.000 0.500 104 P HA 0.451 nan 4.420 nan 0.000 0.271 104 P C 0.210 177.212 177.300 -0.496 0.000 1.218 104 P CA 0.579 63.012 63.100 -1.111 0.000 0.780 104 P CB 1.228 32.367 31.700 -0.936 0.000 0.901 105 T N -0.592 113.727 114.554 -0.391 0.000 2.787 105 T HA 0.502 4.852 4.350 -0.000 0.000 0.297 105 T C -0.158 174.434 174.700 -0.179 0.000 1.221 105 T CA -1.227 60.744 62.100 -0.215 0.000 1.006 105 T CB 1.063 69.848 68.868 -0.139 0.000 1.328 105 T HN 0.181 nan 8.240 nan 0.000 0.509 106 R N -0.064 120.366 120.500 -0.117 0.000 2.734 106 R HA 0.508 4.848 4.340 -0.000 0.000 0.266 106 R C 1.045 177.300 176.300 -0.077 0.000 1.044 106 R CA 0.201 56.248 56.100 -0.088 0.000 1.128 106 R CB 0.163 30.430 30.300 -0.055 0.000 1.010 106 R HN 0.857 nan 8.270 nan 0.000 0.461 107 G N 0.106 108.871 108.800 -0.060 0.000 2.782 107 G HA2 0.393 4.352 3.960 -0.000 0.000 0.201 107 G HA3 0.393 4.352 3.960 -0.000 0.000 0.201 107 G C -0.586 174.338 174.900 0.040 0.000 1.374 107 G CA -0.302 44.784 45.100 -0.023 0.000 1.039 107 G HN 0.605 nan 8.290 nan 0.000 0.576 108 T N -4.086 110.546 114.554 0.131 0.000 2.916 108 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 108 T C 1.014 175.806 174.700 0.154 0.000 1.064 108 T CA 0.689 62.871 62.100 0.136 0.000 1.011 108 T CB 1.308 70.266 68.868 0.151 0.000 1.152 108 T HN 2.250 nan 8.240 nan 0.000 0.510 109 G N 1.526 110.362 108.800 0.061 0.000 2.634 109 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.318 109 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.318 109 G C 1.079 175.958 174.900 -0.034 0.000 1.207 109 G CA 0.871 45.961 45.100 -0.017 0.000 0.987 109 G HN 1.225 nan 8.290 nan 0.000 0.547 110 T N 1.678 116.169 114.554 -0.105 0.000 2.946 110 T HA 0.157 4.506 4.350 -0.000 0.000 0.271 110 T C 2.066 176.783 174.700 0.028 0.000 1.104 110 T CA 2.151 64.217 62.100 -0.057 0.000 1.114 110 T CB -0.373 68.430 68.868 -0.108 0.000 0.867 110 T HN 1.315 nan 8.240 nan 0.000 0.513 111 G N -0.097 108.748 108.800 0.074 0.000 3.126 111 G HA2 0.400 4.359 3.960 -0.000 0.000 0.224 111 G HA3 0.400 4.359 3.960 -0.000 0.000 0.224 111 G C 1.517 176.428 174.900 0.018 0.000 1.142 111 G CA 0.452 45.584 45.100 0.053 0.000 0.759 111 G HN 0.465 nan 8.290 nan 0.000 0.550 112 A N 1.917 124.751 122.820 0.023 0.000 2.032 112 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 112 A C 1.854 179.433 177.584 -0.007 0.000 1.165 112 A CA 1.541 53.584 52.037 0.009 0.000 0.645 112 A CB -0.411 18.594 19.000 0.009 0.000 0.807 112 A HN 0.613 nan 8.150 nan 0.000 0.453 113 N N -1.872 116.822 118.700 -0.009 0.000 2.204 113 N HA 0.071 4.811 4.740 -0.000 0.000 0.219 113 N C -0.765 174.732 175.510 -0.022 0.000 1.151 113 N CA 0.010 53.052 53.050 -0.014 0.000 0.867 113 N CB 0.638 39.120 38.487 -0.008 0.000 1.043 113 N HN 0.117 nan 8.380 nan 0.000 0.516 114 T N 1.230 115.764 114.554 -0.032 0.000 2.809 114 T HA 0.250 4.600 4.350 -0.000 0.000 0.284 114 T C -0.153 174.498 174.700 -0.082 0.000 0.992 114 T CA -0.402 61.671 62.100 -0.045 0.000 0.957 114 T CB 2.710 71.558 68.868 -0.034 0.000 0.942 114 T HN -0.146 nan 8.240 nan 0.000 0.439 115 V N 3.637 123.495 119.914 -0.092 0.000 2.455 115 V HA 0.745 4.865 4.120 -0.000 0.000 0.273 115 V C 0.896 176.882 176.094 -0.180 0.000 1.045 115 V CA 0.412 62.627 62.300 -0.141 0.000 0.976 115 V CB 0.579 32.324 31.823 -0.129 0.000 0.993 115 V HN 1.167 nan 8.190 nan 0.000 0.475 116 G N 4.110 112.749 108.800 -0.270 0.000 2.364 116 G HA2 0.516 4.476 3.960 -0.000 0.000 0.286 116 G HA3 0.516 4.476 3.960 -0.000 0.000 0.286 116 G C -1.895 172.739 174.900 -0.443 0.000 1.241 116 G CA -0.569 44.350 45.100 -0.302 0.000 0.887 116 G HN 0.281 nan 8.290 nan 0.000 0.484 117 F N 1.494 121.374 119.950 -0.118 0.000 2.546 117 F HA 0.554 5.081 4.527 -0.000 0.000 0.320 117 F C 0.015 175.725 175.800 -0.151 0.000 1.076 117 F CA -0.590 57.346 58.000 -0.108 0.000 0.928 117 F CB 2.341 41.315 39.000 -0.045 0.000 1.189 117 F HN 0.620 nan 8.300 nan 0.000 0.465 118 D N 0.953 121.390 120.400 0.062 0.000 2.478 118 D HA 0.482 5.122 4.640 -0.000 0.000 0.263 118 D C 0.864 177.237 176.300 0.120 0.000 1.153 118 D CA -0.430 53.602 54.000 0.053 0.000 1.038 118 D CB 0.586 41.297 40.800 -0.147 0.000 1.120 118 D HN 0.516 nan 8.370 nan 0.000 0.564 119 A N 0.179 123.058 122.820 0.099 0.000 1.883 119 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 119 A C 2.190 179.781 177.584 0.012 0.000 1.186 119 A CA 2.660 54.723 52.037 0.044 0.000 0.624 119 A CB -1.224 17.794 19.000 0.029 0.000 0.822 119 A HN 0.563 nan 8.150 nan 0.000 0.444 120 S N -0.619 115.087 115.700 0.010 0.000 2.359 120 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 120 S C 2.073 176.703 174.600 0.050 0.000 1.035 120 S CA 1.973 60.184 58.200 0.018 0.000 1.018 120 S CB -0.819 62.383 63.200 0.004 0.000 0.876 120 S HN 0.736 nan 8.310 nan 0.000 0.448 121 G N 1.557 110.413 108.800 0.093 0.000 2.422 121 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.218 121 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.218 121 G C 0.698 175.700 174.900 0.170 0.000 1.146 121 G CA 0.922 46.154 45.100 0.219 0.000 0.769 121 G HN 0.537 nan 8.290 nan 0.000 0.547 125 Y N 2.173 122.516 120.300 0.072 0.000 2.128 125 Y HA -0.174 4.377 4.550 0.000 0.000 0.284 125 Y C 2.157 178.069 175.900 0.020 0.000 1.154 125 Y CA 2.430 60.571 58.100 0.068 0.000 1.149 125 Y CB -0.264 38.242 38.460 0.077 0.000 0.976 125 Y HN 0.216 nan 8.280 nan 0.000 0.505 126 A N -0.621 122.177 122.820 -0.036 0.000 1.877 126 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 126 A C 2.013 179.439 177.584 -0.264 0.000 1.186 126 A CA 1.805 53.723 52.037 -0.199 0.000 0.620 126 A CB -1.519 17.395 19.000 -0.144 0.000 0.822 126 A HN 0.629 nan 8.150 nan 0.000 0.443 127 Y N -0.015 120.227 120.300 -0.097 0.000 2.421 127 Y HA 0.031 4.581 4.550 -0.000 0.000 0.292 127 Y C 2.747 178.600 175.900 -0.079 0.000 1.136 127 Y CA 0.445 58.505 58.100 -0.066 0.000 1.255 127 Y CB -0.462 37.985 38.460 -0.021 0.000 0.991 127 Y HN 0.335 nan 8.280 nan 0.000 0.552 128 A N 0.170 122.992 122.820 0.003 0.000 2.024 128 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 128 A C 2.569 180.101 177.584 -0.087 0.000 1.164 128 A CA 1.629 53.644 52.037 -0.037 0.000 0.643 128 A CB -1.366 17.598 19.000 -0.061 0.000 0.806 128 A HN 0.470 nan 8.150 nan 0.000 0.451 129 G N -0.878 107.824 108.800 -0.163 0.000 2.470 129 G HA2 0.091 4.051 3.960 -0.000 0.000 0.220 129 G HA3 0.091 4.051 3.960 -0.000 0.000 0.220 129 G C 1.278 176.122 174.900 -0.093 0.000 1.121 129 G CA 0.999 46.008 45.100 -0.152 0.000 0.766 129 G HN 0.864 nan 8.290 nan 0.000 0.553 130 A N -0.352 122.427 122.820 -0.068 0.000 2.345 130 A HA 0.517 4.837 4.320 -0.000 0.000 0.225 130 A C 1.744 179.331 177.584 0.006 0.000 1.243 130 A CA 1.011 53.031 52.037 -0.027 0.000 0.875 130 A CB -0.385 18.609 19.000 -0.009 0.000 0.929 130 A HN 1.511 nan 8.150 nan 0.000 0.502 131 G N -0.445 108.356 108.800 0.001 0.000 2.182 131 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 131 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 131 G C -0.120 174.799 174.900 0.032 0.000 1.042 131 G CA 0.401 45.508 45.100 0.012 0.000 0.775 131 G HN 0.491 nan 8.290 nan 0.000 0.501 132 I N -0.245 120.356 120.570 0.051 0.000 2.433 132 I HA 0.381 4.550 4.170 -0.000 0.000 0.292 132 I C 0.165 176.321 176.117 0.065 0.000 1.001 132 I CA -0.802 60.539 61.300 0.069 0.000 1.119 132 I CB 1.905 39.976 38.000 0.118 0.000 1.289 132 I HN -0.081 nan 8.210 nan 0.000 0.438 133 K N 7.132 127.560 120.400 0.047 0.000 2.347 133 K HA 0.507 4.827 4.320 -0.000 0.000 0.262 133 K C -0.817 175.804 176.600 0.035 0.000 1.052 133 K CA -0.485 55.829 56.287 0.044 0.000 0.946 133 K CB 1.135 33.656 32.500 0.035 0.000 1.220 133 K HN 0.461 nan 8.250 nan 0.000 0.450 134 L N 4.390 125.634 121.223 0.035 0.000 2.436 134 L HA 0.254 4.594 4.340 -0.000 0.000 0.265 134 L C -1.869 175.015 176.870 0.024 0.000 1.168 134 L CA -2.037 52.808 54.840 0.009 0.000 0.815 134 L CB 0.137 42.180 42.059 -0.026 0.000 1.109 134 L HN 0.322 nan 8.230 nan 0.000 0.462 135 P HA 0.111 nan 4.420 nan 0.000 0.269 135 P C -0.916 176.407 177.300 0.038 0.000 1.215 135 P CA -0.307 62.811 63.100 0.030 0.000 0.780 135 P CB 0.449 32.168 31.700 0.031 0.000 0.898 136 R N 1.501 122.023 120.500 0.037 0.000 2.490 136 R HA 0.480 4.820 4.340 -0.000 0.000 0.280 136 R C -0.012 176.311 176.300 0.038 0.000 1.077 136 R CA 0.428 56.549 56.100 0.035 0.000 1.065 136 R CB 0.044 30.361 30.300 0.029 0.000 1.003 136 R HN 0.757 nan 8.270 nan 0.000 0.470 137 S N 0.060 115.782 115.700 0.036 0.000 2.912 137 S HA -0.156 4.314 4.470 -0.000 0.000 0.857 137 S C 0.700 175.356 174.600 0.093 0.000 0.919 137 S CA 0.163 58.389 58.200 0.044 0.000 1.424 137 S CB -1.292 61.932 63.200 0.041 0.000 1.019 137 S HN 0.945 nan 8.310 nan 0.000 0.231 138 S N 2.995 118.762 115.700 0.113 0.000 2.382 138 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 138 S C 2.240 177.007 174.600 0.278 0.000 1.027 138 S CA 1.652 59.995 58.200 0.239 0.000 0.991 138 S CB -1.343 61.987 63.200 0.217 0.000 0.823 138 S HN 2.150 nan 8.310 nan 0.000 0.469 139 G N 1.904 110.789 108.800 0.143 0.000 2.432 139 G HA2 0.247 4.207 3.960 -0.000 0.000 0.219 139 G HA3 0.247 4.207 3.960 -0.000 0.000 0.219 139 G C 0.689 175.648 174.900 0.097 0.000 1.135 139 G CA 0.634 45.788 45.100 0.090 0.000 0.767 139 G HN 0.901 nan 8.290 nan 0.000 0.550 143 R N 0.724 121.130 120.500 -0.155 0.000 2.468 143 R HA 0.350 4.690 4.340 -0.000 0.000 0.280 143 R C 0.073 176.293 176.300 -0.134 0.000 0.963 143 R CA 0.628 56.631 56.100 -0.163 0.000 1.083 143 R CB 1.176 31.436 30.300 -0.067 0.000 1.200 143 R HN 0.077 nan 8.270 nan 0.000 0.541 144 V N -3.694 116.150 119.914 -0.117 0.000 3.166 144 V HA 0.921 5.041 4.120 -0.000 0.000 0.317 144 V C 0.626 176.662 176.094 -0.096 0.000 1.136 144 V CA -0.151 62.099 62.300 -0.083 0.000 1.035 144 V CB 1.263 33.062 31.823 -0.039 0.000 1.110 144 V HN 0.346 nan 8.190 nan 0.000 0.450 145 G N 0.968 109.725 108.800 -0.072 0.000 2.601 145 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 145 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 145 G C -0.280 174.562 174.900 -0.097 0.000 1.294 145 G CA 0.594 45.656 45.100 -0.063 0.000 0.912 145 G HN 1.508 nan 8.290 nan 0.000 0.574 146 Q N -0.137 119.613 119.800 -0.084 0.000 2.307 146 Q HA 0.583 4.922 4.340 -0.000 0.000 0.262 146 Q C -0.200 175.722 176.000 -0.131 0.000 0.961 146 Q CA -0.862 54.876 55.803 -0.109 0.000 0.882 146 Q CB 0.995 29.685 28.738 -0.079 0.000 1.264 146 Q HN 0.452 nan 8.270 nan 0.000 0.446 147 K N 3.296 123.566 120.400 -0.217 0.000 2.350 147 K HA 0.250 4.570 4.320 -0.000 0.000 0.279 147 K C -0.692 175.825 176.600 -0.138 0.000 1.027 147 K CA 0.114 56.237 56.287 -0.272 0.000 0.969 147 K CB 0.497 32.658 32.500 -0.565 0.000 0.954 147 K HN 0.500 nan 8.250 nan 0.000 0.474 148 I N 5.088 125.657 120.570 -0.003 0.000 2.509 148 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 148 I C -0.176 176.040 176.117 0.165 0.000 1.020 148 I CA -0.889 60.449 61.300 0.063 0.000 1.088 148 I CB 1.464 39.503 38.000 0.065 0.000 1.267 148 I HN 0.496 nan 8.210 nan 0.000 0.430 149 L N 7.308 128.615 121.223 0.140 0.000 2.455 149 L HA 0.120 4.459 4.340 -0.000 0.000 0.272 149 L C -1.216 175.680 176.870 0.043 0.000 1.174 149 L CA -1.068 53.842 54.840 0.118 0.000 0.869 149 L CB 0.146 42.252 42.059 0.079 0.000 1.130 149 L HN 0.354 nan 8.230 nan 0.000 0.474 150 P HA -0.181 nan 4.420 nan 0.000 0.219 150 P C 0.908 178.173 177.300 -0.059 0.000 1.146 150 P CA 0.989 64.055 63.100 -0.057 0.000 0.808 150 P CB 0.195 31.847 31.700 -0.080 0.000 0.779 151 Q N -0.845 118.940 119.800 -0.025 0.000 2.437 151 Q HA -0.073 4.267 4.340 -0.000 0.000 0.210 151 Q C 1.357 177.362 176.000 0.007 0.000 0.972 151 Q CA 1.080 56.876 55.803 -0.011 0.000 0.903 151 Q CB -0.572 28.166 28.738 -0.001 0.000 0.967 151 Q HN 0.465 nan 8.270 nan 0.000 0.486 152 Q N -0.594 119.214 119.800 0.013 0.000 2.155 152 Q HA 0.425 4.765 4.340 -0.000 0.000 0.220 152 Q C -0.500 175.529 176.000 0.049 0.000 0.819 152 Q CA -0.307 55.517 55.803 0.034 0.000 1.032 152 Q CB 0.979 29.737 28.738 0.033 0.000 1.151 152 Q HN 0.203 nan 8.270 nan 0.000 0.487 153 A N 1.499 124.329 122.820 0.017 0.000 2.498 153 A HA 0.304 4.624 4.320 -0.000 0.000 0.239 153 A C -0.012 177.683 177.584 0.184 0.000 1.068 153 A CA 0.319 52.369 52.037 0.022 0.000 0.766 153 A CB 0.349 19.196 19.000 -0.254 0.000 1.003 153 A HN 0.275 nan 8.150 nan 0.000 0.497 154 R N 0.560 121.222 120.500 0.270 0.000 2.854 154 R HA 0.351 4.691 4.340 -0.000 0.000 0.271 154 R C -0.521 175.996 176.300 0.361 0.000 0.994 154 R CA -0.999 55.286 56.100 0.308 0.000 0.945 154 R CB 1.864 32.326 30.300 0.270 0.000 1.194 154 R HN 0.886 nan 8.270 nan 0.000 0.476 155 K N 0.197 120.701 120.400 0.173 0.000 2.489 155 K HA 0.151 4.471 4.320 -0.000 0.000 0.278 155 K C 0.570 177.217 176.600 0.079 0.000 1.000 155 K CA 0.685 56.988 56.287 0.026 0.000 1.012 155 K CB 0.379 32.806 32.500 -0.123 0.000 0.903 155 K HN 0.761 nan 8.250 nan 0.000 0.485 156 G N 1.611 110.472 108.800 0.102 0.000 2.234 156 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.235 156 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.235 156 G C -0.484 174.590 174.900 0.289 0.000 0.997 156 G CA 0.152 45.340 45.100 0.146 0.000 0.623 156 G HN 0.740 nan 8.290 nan 0.000 0.514 157 D N 0.644 121.214 120.400 0.284 0.000 2.362 157 D HA 0.516 5.156 4.640 -0.000 0.000 0.242 157 D C 0.929 177.357 176.300 0.213 0.000 1.132 157 D CA 0.054 54.205 54.000 0.251 0.000 0.907 157 D CB 0.931 41.863 40.800 0.219 0.000 1.195 157 D HN 0.320 nan 8.370 nan 0.000 0.429 158 L N 1.870 123.182 121.223 0.149 0.000 2.307 158 L HA 0.435 4.775 4.340 -0.000 0.000 0.282 158 L C 0.154 177.008 176.870 -0.027 0.000 1.051 158 L CA -0.621 54.211 54.840 -0.013 0.000 0.804 158 L CB 0.901 42.872 42.059 -0.148 0.000 1.197 158 L HN 0.140 nan 8.230 nan 0.000 0.431 159 I N 2.321 122.777 120.570 -0.190 0.000 2.412 159 I HA 0.421 4.591 4.170 -0.000 0.000 0.296 159 I C -0.753 175.139 176.117 -0.375 0.000 0.987 159 I CA -0.301 60.918 61.300 -0.135 0.000 1.180 159 I CB 1.479 39.440 38.000 -0.065 0.000 1.340 159 I HN 0.309 nan 8.210 nan 0.000 0.455 160 F N 4.364 124.164 119.950 -0.249 0.000 2.579 160 F HA 0.594 5.121 4.527 0.000 0.000 0.324 160 F C -0.682 174.739 175.800 -0.631 0.000 1.058 160 F CA -0.740 57.104 58.000 -0.260 0.000 0.944 160 F CB 1.514 40.400 39.000 -0.189 0.000 1.245 160 F HN 0.181 nan 8.300 nan 0.000 0.477 161 Y N 0.068 120.424 120.300 0.093 0.000 2.462 161 Y HA 0.661 5.211 4.550 0.000 0.000 0.346 161 Y C 0.441 176.334 175.900 -0.012 0.000 0.976 161 Y CA -1.041 57.071 58.100 0.019 0.000 1.044 161 Y CB 2.087 40.551 38.460 0.007 0.000 1.230 161 Y HN 0.885 nan 8.280 nan 0.000 0.455 162 G N 2.485 111.343 108.800 0.098 0.000 2.707 162 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 162 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 162 G C -3.145 171.723 174.900 -0.053 0.000 1.315 162 G CA -1.501 43.620 45.100 0.035 0.000 0.832 162 G HN 0.464 nan 8.290 nan 0.000 0.573 163 P HA 0.231 nan 4.420 nan 0.000 0.260 163 P C 0.266 177.500 177.300 -0.109 0.000 1.185 163 P CA 0.870 63.936 63.100 -0.057 0.000 0.763 163 P CB 0.626 32.316 31.700 -0.017 0.000 0.776 164 E N 2.734 122.830 120.200 -0.173 0.000 2.722 164 E HA -0.247 4.103 4.350 -0.000 0.000 0.265 164 E C 1.056 177.315 176.600 -0.568 0.000 1.081 164 E CA 1.419 57.662 56.400 -0.262 0.000 0.781 164 E CB -2.170 27.511 29.700 -0.032 0.000 1.372 164 E HN 0.960 nan 8.360 nan 0.000 0.423 165 G N -0.365 108.065 108.800 -0.617 0.000 2.179 165 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.257 165 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.257 165 G C 0.867 175.727 174.900 -0.065 0.000 1.010 165 G CA 1.725 46.559 45.100 -0.443 0.000 0.736 165 G HN 0.692 nan 8.290 nan 0.000 0.513 166 T N -3.324 111.201 114.554 -0.049 0.000 3.113 166 T HA 0.193 4.542 4.350 -0.000 0.000 0.256 166 T C 1.826 176.564 174.700 0.063 0.000 1.131 166 T CA 1.381 63.497 62.100 0.027 0.000 1.074 166 T CB 0.116 68.996 68.868 0.020 0.000 0.944 166 T HN 0.507 nan 8.240 nan 0.000 0.516 167 Q N 0.383 120.232 119.800 0.080 0.000 2.165 167 Q HA 0.296 4.636 4.340 -0.000 0.000 0.197 167 Q C 0.882 176.940 176.000 0.097 0.000 0.952 167 Q CA 0.489 56.350 55.803 0.096 0.000 0.848 167 Q CB 0.338 29.140 28.738 0.106 0.000 0.931 167 Q HN 0.490 nan 8.270 nan 0.000 0.470 168 S N -1.360 114.432 115.700 0.152 0.000 2.655 168 S HA 0.525 4.995 4.470 -0.000 0.000 0.266 168 S C -2.116 172.588 174.600 0.173 0.000 1.149 168 S CA -0.706 57.572 58.200 0.129 0.000 0.818 168 S CB 1.710 64.948 63.200 0.063 0.000 1.130 168 S HN 0.034 nan 8.310 nan 0.000 0.476 169 V N 0.610 120.561 119.914 0.062 0.000 3.120 169 V HA 0.999 5.119 4.120 -0.000 0.000 0.303 169 V C -0.820 175.236 176.094 -0.063 0.000 1.238 169 V CA 0.417 62.631 62.300 -0.144 0.000 1.008 169 V CB 1.527 33.148 31.823 -0.338 0.000 1.064 169 V HN 1.702 nan 8.190 nan 0.000 0.434 173 L N 4.686 125.624 121.223 -0.476 0.000 2.766 173 L HA 0.576 4.916 4.340 -0.000 0.000 0.242 173 L C 0.918 177.438 176.870 -0.584 0.000 1.136 173 L CA 0.334 54.936 54.840 -0.397 0.000 0.933 173 L CB 0.279 42.209 42.059 -0.215 0.000 1.241 173 L HN 0.976 nan 8.230 nan 0.000 0.522 174 G N 0.757 108.786 108.800 -1.284 0.000 2.730 174 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.686 174 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.686 174 G C 0.116 174.760 174.900 -0.426 0.000 1.343 174 G CA -0.284 44.319 45.100 -0.830 0.000 0.826 174 G HN 0.374 nan 8.290 nan 0.000 0.582 175 N N 0.254 118.895 118.700 -0.098 0.000 2.699 175 N HA -0.220 4.520 4.740 -0.000 0.000 0.256 175 N C 0.912 176.460 175.510 0.063 0.000 0.993 175 N CA 1.890 54.950 53.050 0.016 0.000 0.759 175 N CB -1.080 37.395 38.487 -0.020 0.000 0.906 175 N HN 1.605 nan 8.380 nan 0.000 0.541 176 N N -1.649 117.188 118.700 0.228 0.000 2.714 176 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 176 N C -0.553 175.062 175.510 0.175 0.000 1.117 176 N CA 1.504 54.713 53.050 0.265 0.000 0.719 176 N CB -1.067 37.508 38.487 0.146 0.000 1.081 176 N HN 0.773 nan 8.380 nan 0.000 0.557 180 E N 3.262 123.467 120.200 0.008 0.000 2.423 180 E HA 0.824 5.174 4.350 -0.000 0.000 0.269 180 E C -1.539 175.066 176.600 0.008 0.000 0.948 180 E CA -1.164 55.238 56.400 0.003 0.000 0.802 180 E CB 2.299 31.990 29.700 -0.014 0.000 1.339 180 E HN 0.205 nan 8.360 nan 0.000 0.445 181 V N 1.801 121.729 119.914 0.023 0.000 2.328 181 V HA 0.490 4.610 4.120 -0.000 0.000 0.278 181 V C 0.495 176.602 176.094 0.021 0.000 1.021 181 V CA 0.175 62.522 62.300 0.077 0.000 0.838 181 V CB 0.440 32.377 31.823 0.191 0.000 0.999 181 V HN 0.835 nan 8.190 nan 0.000 0.447 182 G N 2.371 111.175 108.800 0.007 0.000 3.329 182 G HA2 0.127 4.087 3.960 -0.000 0.000 0.180 182 G HA3 0.127 4.087 3.960 -0.000 0.000 0.180 182 G C 0.573 175.446 174.900 -0.045 0.000 1.640 182 G CA 0.074 45.140 45.100 -0.057 0.000 1.018 182 G HN 0.545 nan 8.290 nan 0.000 0.581 183 D N -0.370 120.018 120.400 -0.019 0.000 2.219 183 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 183 D C 1.178 177.549 176.300 0.118 0.000 0.970 183 D CA 1.335 55.358 54.000 0.038 0.000 0.851 183 D CB 0.233 41.047 40.800 0.023 0.000 0.943 183 D HN 0.215 nan 8.370 nan 0.000 0.488 184 V N -3.191 116.778 119.914 0.092 0.000 3.181 184 V HA 0.420 4.540 4.120 -0.000 0.000 0.308 184 V C 0.040 176.192 176.094 0.097 0.000 1.214 184 V CA -1.181 61.185 62.300 0.110 0.000 1.053 184 V CB 2.018 33.886 31.823 0.075 0.000 1.069 184 V HN -0.276 nan 8.190 nan 0.000 0.441 185 V N 3.630 123.609 119.914 0.108 0.000 2.557 185 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 185 V C 0.354 176.472 176.094 0.040 0.000 1.026 185 V CA 0.890 63.233 62.300 0.071 0.000 1.137 185 V CB -0.295 31.570 31.823 0.070 0.000 0.917 185 V HN 1.179 nan 8.190 nan 0.000 0.484 186 Q N 3.415 123.229 119.800 0.022 0.000 2.482 186 Q HA 0.675 5.015 4.340 -0.000 0.000 0.286 186 Q C -1.857 174.146 176.000 0.005 0.000 1.007 186 Q CA -1.055 54.756 55.803 0.013 0.000 0.801 186 Q CB 2.135 30.880 28.738 0.012 0.000 1.455 186 Q HN 0.280 nan 8.270 nan 0.000 0.398 187 V N 1.973 121.888 119.914 0.001 0.000 2.432 187 V HA 0.443 4.563 4.120 -0.000 0.000 0.271 187 V C -0.443 175.654 176.094 0.004 0.000 1.046 187 V CA 0.042 62.342 62.300 -0.001 0.000 0.945 187 V CB 1.020 32.838 31.823 -0.009 0.000 0.992 187 V HN 0.791 nan 8.190 nan 0.000 0.471 188 S N 5.752 121.459 115.700 0.012 0.000 2.634 188 S HA 0.679 5.149 4.470 -0.000 0.000 0.296 188 S C -2.665 171.955 174.600 0.034 0.000 1.104 188 S CA -1.102 57.107 58.200 0.015 0.000 0.920 188 S CB 2.116 65.320 63.200 0.006 0.000 1.111 188 S HN 0.576 nan 8.310 nan 0.000 0.493 189 P HA 0.179 nan 4.420 nan 0.000 0.272 189 P C -0.794 176.555 177.300 0.082 0.000 1.223 189 P CA -0.438 62.695 63.100 0.055 0.000 0.784 189 P CB 0.241 31.965 31.700 0.041 0.000 0.923 190 V N 3.230 123.216 119.914 0.121 0.000 2.617 190 V HA -0.028 4.092 4.120 -0.000 0.000 0.304 190 V C 1.193 177.358 176.094 0.119 0.000 1.040 190 V CA 0.370 62.758 62.300 0.146 0.000 1.149 190 V CB -0.364 31.552 31.823 0.155 0.000 0.914 190 V HN 0.508 nan 8.190 nan 0.000 0.487 191 R N 3.307 123.903 120.500 0.161 0.000 2.294 191 R HA 0.319 4.659 4.340 -0.000 0.000 0.319 191 R C 0.978 177.417 176.300 0.231 0.000 0.984 191 R CA 0.161 56.349 56.100 0.147 0.000 0.861 191 R CB 1.364 31.702 30.300 0.063 0.000 1.104 191 R HN 0.884 nan 8.270 nan 0.000 0.451 192 T N 0.681 115.317 114.554 0.137 0.000 3.051 192 T HA 0.177 4.527 4.350 -0.000 0.000 0.255 192 T C 0.936 175.705 174.700 0.116 0.000 1.085 192 T CA 0.251 62.412 62.100 0.102 0.000 1.109 192 T CB 0.236 69.130 68.868 0.043 0.000 0.921 192 T HN 0.563 nan 8.240 nan 0.000 0.488 193 A N 1.457 124.350 122.820 0.121 0.000 2.522 193 A HA 0.566 4.886 4.320 -0.000 0.000 0.256 193 A C 1.264 178.950 177.584 0.171 0.000 1.086 193 A CA 0.224 52.322 52.037 0.100 0.000 0.763 193 A CB -1.363 17.672 19.000 0.059 0.000 1.024 193 A HN 1.551 nan 8.150 nan 0.000 0.502 197 P HA 0.060 nan 4.420 nan 0.000 0.220 197 P C -0.139 176.915 177.300 -0.410 0.000 1.148 197 P CA 1.576 64.500 63.100 -0.294 0.000 0.803 197 P CB -0.074 31.375 31.700 -0.418 0.000 0.782 201 R N 2.759 123.306 120.500 0.079 0.000 2.338 201 R HA 0.717 5.057 4.340 -0.000 0.000 0.317 201 R C 0.410 176.751 176.300 0.067 0.000 0.968 201 R CA -0.044 56.115 56.100 0.098 0.000 0.849 201 R CB 1.811 32.156 30.300 0.075 0.000 1.128 201 R HN 0.766 nan 8.270 nan 0.000 0.448 202 V N 2.097 122.073 119.914 0.103 0.000 3.604 202 V HA 0.307 4.427 4.120 -0.000 0.000 0.277 202 V C 0.380 176.553 176.094 0.133 0.000 1.399 202 V CA -0.125 62.218 62.300 0.073 0.000 1.034 202 V CB -0.168 31.660 31.823 0.008 0.000 0.824 202 V HN 0.488 nan 8.190 nan 0.000 0.439 203 L N 0.000 121.357 121.223 0.224 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 55.014 54.840 0.289 0.000 0.813 203 L CB 0.000 42.281 42.059 0.370 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502