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 2cbt_1_A DATA FIRST_RESID 1002 DATA SEQUENCE APTATVTPSS GLSDGTVVKV AGAGLQAGTA YWVAQSAWVD TGVYASNPAD DATA SEQUENCE ISSVTADANG SASTSLTVRR SFEGFLWDGT RWGTVDCTTA ACHVTLRDAL DATA SEQUENCE SNGPEGVAIS F 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 1002 A HA 0.000 nan 4.320 nan 0.000 0.244 1002 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1002 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1002 A CB 0.000 19.002 19.000 0.002 0.000 0.831 1003 P HA 0.230 nan 4.420 nan 0.000 0.261 1003 P C 0.080 177.343 177.300 -0.062 0.000 1.165 1003 P CA 0.902 63.964 63.100 -0.064 0.000 0.759 1003 P CB 0.392 32.052 31.700 -0.067 0.000 0.772 1004 T N 0.347 114.854 114.554 -0.079 0.000 2.912 1004 T HA 0.816 5.176 4.350 0.017 0.000 0.288 1004 T C -1.028 173.620 174.700 -0.087 0.000 1.030 1004 T CA -0.704 61.355 62.100 -0.069 0.000 1.020 1004 T CB 1.656 70.491 68.868 -0.056 0.000 1.056 1004 T HN 0.416 nan 8.240 nan 0.000 0.480 1005 A N 1.778 124.554 122.820 -0.072 0.000 2.547 1005 A HA 0.809 5.139 4.320 0.017 0.000 0.297 1005 A C -0.168 177.382 177.584 -0.057 0.000 1.056 1005 A CA -0.494 51.497 52.037 -0.076 0.000 0.688 1005 A CB 1.574 20.522 19.000 -0.087 0.000 1.282 1005 A HN 1.536 nan 8.150 nan 0.000 0.400 1006 T N -0.722 113.801 114.554 -0.052 0.000 2.916 1006 T HA 0.739 5.099 4.350 0.017 0.000 0.305 1006 T C -1.128 173.552 174.700 -0.033 0.000 1.119 1006 T CA -0.490 61.587 62.100 -0.039 0.000 1.008 1006 T CB 1.317 70.165 68.868 -0.035 0.000 1.129 1006 T HN 1.291 nan 8.240 nan 0.000 0.480 1007 V N 2.145 122.044 119.914 -0.026 0.000 2.962 1007 V HA 0.929 5.059 4.120 0.017 0.000 0.313 1007 V C -0.105 175.979 176.094 -0.016 0.000 1.099 1007 V CA -0.727 61.563 62.300 -0.017 0.000 0.971 1007 V CB 2.057 33.876 31.823 -0.007 0.000 1.028 1007 V HN 1.254 nan 8.190 nan 0.000 0.430 1008 T N 3.343 117.892 114.554 -0.009 0.000 3.395 1008 T HA 0.482 4.842 4.350 0.017 0.000 0.330 1008 T C -3.242 171.459 174.700 0.002 0.000 1.076 1008 T CA -1.274 60.821 62.100 -0.009 0.000 1.070 1008 T CB 2.387 71.249 68.868 -0.010 0.000 1.119 1008 T HN 0.522 nan 8.240 nan 0.000 0.462 1009 P HA 0.250 nan 4.420 nan 0.000 0.276 1009 P C 0.678 177.958 177.300 -0.032 0.000 1.230 1009 P CA -0.344 62.748 63.100 -0.014 0.000 0.776 1009 P CB 1.161 32.855 31.700 -0.009 0.000 0.888 1010 S N 0.718 116.387 115.700 -0.052 0.000 2.501 1010 S HA 0.095 4.574 4.470 0.017 0.000 0.220 1010 S C 0.703 175.211 174.600 -0.153 0.000 0.997 1010 S CA 0.116 58.267 58.200 -0.080 0.000 0.919 1010 S CB -0.183 62.982 63.200 -0.058 0.000 0.778 1010 S HN 0.514 nan 8.310 nan 0.000 0.523 1011 S N -0.301 115.319 115.700 -0.133 0.000 2.595 1011 S HA 0.690 5.170 4.470 0.017 0.000 0.281 1011 S C 0.304 174.834 174.600 -0.117 0.000 1.117 1011 S CA -0.404 57.697 58.200 -0.165 0.000 0.873 1011 S CB 1.524 64.657 63.200 -0.113 0.000 1.108 1011 S HN 0.877 nan 8.310 nan 0.000 0.477 1012 G N 0.838 109.570 108.800 -0.113 0.000 2.289 1012 G HA2 -0.180 3.790 3.960 0.017 0.000 0.280 1012 G HA3 -0.180 3.790 3.960 0.017 0.000 0.280 1012 G C -0.355 174.544 174.900 -0.002 0.000 1.089 1012 G CA 0.275 45.350 45.100 -0.042 0.000 0.939 1012 G HN 0.499 nan 8.290 nan 0.000 0.499 1013 L N -0.892 120.336 121.223 0.007 0.000 2.491 1013 L HA 0.945 5.295 4.340 0.017 0.000 0.264 1013 L C 0.889 177.958 176.870 0.331 0.000 1.053 1013 L CA -0.586 54.358 54.840 0.173 0.000 0.858 1013 L CB 1.647 43.847 42.059 0.235 0.000 1.519 1013 L HN 0.355 nan 8.230 nan 0.000 0.508 1014 S N -2.414 113.503 115.700 0.361 0.000 2.815 1014 S HA 0.176 4.655 4.470 0.017 0.000 0.296 1014 S C -1.695 172.958 174.600 0.088 0.000 1.224 1014 S CA -0.819 57.509 58.200 0.214 0.000 0.938 1014 S CB 1.092 64.367 63.200 0.124 0.000 1.285 1014 S HN 0.648 nan 8.310 nan 0.000 0.549 1015 D N 0.408 120.824 120.400 0.026 0.000 2.316 1015 D HA 0.463 5.113 4.640 0.017 0.000 0.245 1015 D C 1.001 177.315 176.300 0.022 0.000 1.171 1015 D CA 1.130 55.126 54.000 -0.008 0.000 0.856 1015 D CB 0.393 41.187 40.800 -0.011 0.000 1.090 1015 D HN 1.003 nan 8.370 nan 0.000 0.476 1016 G N 3.144 111.959 108.800 0.024 0.000 2.253 1016 G HA2 -0.227 3.743 3.960 0.017 0.000 0.209 1016 G HA3 -0.227 3.743 3.960 0.017 0.000 0.209 1016 G C 0.584 175.511 174.900 0.045 0.000 0.997 1016 G CA 0.074 45.192 45.100 0.031 0.000 0.640 1016 G HN 0.599 nan 8.290 nan 0.000 0.496 1017 T N 2.007 116.601 114.554 0.068 0.000 2.871 1017 T HA 0.403 4.763 4.350 0.017 0.000 0.296 1017 T C 0.633 175.377 174.700 0.074 0.000 0.998 1017 T CA 0.456 62.604 62.100 0.080 0.000 1.162 1017 T CB 1.527 70.466 68.868 0.118 0.000 0.947 1017 T HN 0.556 nan 8.240 nan 0.000 0.536 1018 V N 5.864 125.810 119.914 0.053 0.000 2.432 1018 V HA 0.513 4.643 4.120 0.017 0.000 0.275 1018 V C 0.460 176.578 176.094 0.040 0.000 1.043 1018 V CA -0.609 61.716 62.300 0.042 0.000 0.925 1018 V CB 0.896 32.736 31.823 0.028 0.000 0.985 1018 V HN 0.767 nan 8.190 nan 0.000 0.466 1019 V N 1.930 121.867 119.914 0.040 0.000 3.074 1019 V HA 0.681 4.811 4.120 0.017 0.000 0.314 1019 V C -0.469 175.636 176.094 0.018 0.000 1.117 1019 V CA -1.092 61.226 62.300 0.031 0.000 1.014 1019 V CB 2.096 33.944 31.823 0.043 0.000 1.057 1019 V HN 0.795 nan 8.190 nan 0.000 0.438 1020 K N 2.409 122.814 120.400 0.009 0.000 2.347 1020 K HA 0.577 4.907 4.320 0.017 0.000 0.262 1020 K C -1.305 175.292 176.600 -0.006 0.000 1.052 1020 K CA -0.409 55.878 56.287 0.000 0.000 0.946 1020 K CB 1.395 33.894 32.500 -0.003 0.000 1.220 1020 K HN 0.725 nan 8.250 nan 0.000 0.450 1021 V N 3.149 123.058 119.914 -0.008 0.000 2.498 1021 V HA 0.552 4.682 4.120 0.017 0.000 0.279 1021 V C 0.091 176.168 176.094 -0.029 0.000 1.048 1021 V CA -0.483 61.806 62.300 -0.019 0.000 0.967 1021 V CB 1.087 32.900 31.823 -0.017 0.000 0.988 1021 V HN 0.889 nan 8.190 nan 0.000 0.473 1022 A N 3.481 126.276 122.820 -0.041 0.000 2.498 1022 A HA 1.001 5.331 4.320 0.017 0.000 0.298 1022 A C -0.169 177.370 177.584 -0.075 0.000 1.075 1022 A CA -0.098 51.908 52.037 -0.052 0.000 0.714 1022 A CB 2.175 21.150 19.000 -0.041 0.000 1.299 1022 A HN 1.176 nan 8.150 nan 0.000 0.407 1023 G N -1.115 107.627 108.800 -0.098 0.000 2.690 1023 G HA2 0.893 4.863 3.960 0.017 0.000 0.291 1023 G HA3 0.893 4.863 3.960 0.017 0.000 0.291 1023 G C -0.764 174.058 174.900 -0.130 0.000 1.403 1023 G CA 0.148 45.167 45.100 -0.134 0.000 0.864 1023 G HN 1.958 nan 8.290 nan 0.000 0.480 1024 A N -1.639 121.102 122.820 -0.132 0.000 2.583 1024 A HA 0.900 5.230 4.320 0.017 0.000 0.289 1024 A C 0.845 178.367 177.584 -0.104 0.000 1.151 1024 A CA 0.192 52.167 52.037 -0.103 0.000 0.695 1024 A CB 0.866 19.826 19.000 -0.066 0.000 1.290 1024 A HN 2.650 nan 8.150 nan 0.000 0.419 1025 G N -1.199 107.561 108.800 -0.068 0.000 2.189 1025 G HA2 -0.174 3.796 3.960 0.017 0.000 0.267 1025 G HA3 -0.174 3.796 3.960 0.017 0.000 0.267 1025 G C 0.284 175.158 174.900 -0.043 0.000 0.975 1025 G CA 0.707 45.779 45.100 -0.046 0.000 0.644 1025 G HN 1.125 nan 8.290 nan 0.000 0.537 1026 L N -0.731 120.442 121.223 -0.084 0.000 2.472 1026 L HA 0.490 4.840 4.340 0.017 0.000 0.260 1026 L C 0.961 177.896 176.870 0.109 0.000 1.209 1026 L CA -0.496 54.311 54.840 -0.055 0.000 0.817 1026 L CB 0.391 42.278 42.059 -0.287 0.000 1.106 1026 L HN 0.124 nan 8.230 nan 0.000 0.479 1027 Q N 1.260 121.220 119.800 0.266 0.000 2.406 1027 Q HA 0.369 4.719 4.340 0.017 0.000 0.242 1027 Q C -0.249 175.822 176.000 0.118 0.000 1.036 1027 Q CA -0.364 55.528 55.803 0.149 0.000 0.904 1027 Q CB 1.175 29.975 28.738 0.103 0.000 1.244 1027 Q HN 0.668 nan 8.270 nan 0.000 0.478 1028 A N 3.076 125.937 122.820 0.068 0.000 2.600 1028 A HA 0.264 4.594 4.320 0.017 0.000 0.244 1028 A C 1.373 178.965 177.584 0.013 0.000 1.016 1028 A CA 1.077 53.137 52.037 0.039 0.000 0.778 1028 A CB -0.656 18.354 19.000 0.017 0.000 0.920 1028 A HN 1.262 nan 8.150 nan 0.000 0.513 1029 G N 2.214 111.017 108.800 0.006 0.000 2.225 1029 G HA2 -0.229 3.741 3.960 0.017 0.000 0.254 1029 G HA3 -0.229 3.741 3.960 0.017 0.000 0.254 1029 G C 0.505 175.365 174.900 -0.067 0.000 0.988 1029 G CA 0.648 45.731 45.100 -0.029 0.000 0.625 1029 G HN 1.345 nan 8.290 nan 0.000 0.527 1030 T N 1.550 116.062 114.554 -0.071 0.000 2.897 1030 T HA 0.606 4.966 4.350 0.017 0.000 0.294 1030 T C 0.616 175.133 174.700 -0.306 0.000 1.004 1030 T CA 0.457 62.416 62.100 -0.234 0.000 1.106 1030 T CB 1.694 70.354 68.868 -0.346 0.000 0.949 1030 T HN 1.340 nan 8.240 nan 0.000 0.520 1031 A N 3.102 125.680 122.820 -0.403 0.000 2.354 1031 A HA 0.523 4.853 4.320 0.017 0.000 0.281 1031 A C -0.988 176.245 177.584 -0.584 0.000 1.174 1031 A CA -0.328 51.465 52.037 -0.408 0.000 0.828 1031 A CB -0.288 18.454 19.000 -0.429 0.000 1.099 1031 A HN 0.841 nan 8.150 nan 0.000 0.516 1032 Y N 0.978 121.119 120.300 -0.265 0.000 2.326 1032 Y HA 0.331 4.890 4.550 0.016 0.000 0.331 1032 Y C -0.323 175.461 175.900 -0.193 0.000 0.962 1032 Y CA -0.311 57.666 58.100 -0.204 0.000 1.167 1032 Y CB 1.182 39.581 38.460 -0.102 0.000 1.148 1032 Y HN 0.783 nan 8.280 nan 0.000 0.463 1033 W N 3.421 124.719 121.300 -0.003 0.000 2.295 1033 W HA 0.332 5.002 4.660 0.016 0.000 0.335 1033 W C -0.431 176.056 176.519 -0.052 0.000 1.351 1033 W CA -0.305 56.997 57.345 -0.072 0.000 1.273 1033 W CB 0.439 29.794 29.460 -0.175 0.000 1.214 1033 W HN 0.155 nan 8.180 nan 0.000 0.563 1034 V N 4.872 124.918 119.914 0.219 0.000 2.250 1034 V HA 0.586 4.716 4.120 0.017 0.000 0.268 1034 V C 0.306 176.434 176.094 0.057 0.000 1.043 1034 V CA -0.672 61.685 62.300 0.095 0.000 0.814 1034 V CB -0.230 31.626 31.823 0.054 0.000 1.072 1034 V HN 0.610 nan 8.190 nan 0.000 0.451 1035 A N 3.836 126.662 122.820 0.010 0.000 2.387 1035 A HA 0.868 5.198 4.320 0.017 0.000 0.303 1035 A C -0.587 176.957 177.584 -0.068 0.000 1.145 1035 A CA -0.687 51.322 52.037 -0.046 0.000 0.801 1035 A CB 1.837 20.781 19.000 -0.093 0.000 1.342 1035 A HN 0.605 nan 8.150 nan 0.000 0.440 1036 Q N 0.352 120.084 119.800 -0.114 0.000 2.226 1036 Q HA 0.737 5.087 4.340 0.017 0.000 0.256 1036 Q C -0.985 174.946 176.000 -0.115 0.000 0.962 1036 Q CA -0.363 55.373 55.803 -0.111 0.000 0.887 1036 Q CB 1.339 29.984 28.738 -0.154 0.000 1.282 1036 Q HN 0.795 nan 8.270 nan 0.000 0.449 1037 S N 0.535 116.261 115.700 0.044 0.000 2.752 1037 S HA 0.908 5.388 4.470 0.017 0.000 0.284 1037 S C -1.677 173.181 174.600 0.430 0.000 1.189 1037 S CA -0.569 57.740 58.200 0.182 0.000 0.835 1037 S CB 1.481 64.571 63.200 -0.182 0.000 1.192 1037 S HN 0.878 nan 8.310 nan 0.000 0.506 1038 A N 0.235 123.379 122.820 0.539 0.000 2.509 1038 A HA 0.523 4.852 4.320 0.017 0.000 0.282 1038 A C -1.731 176.089 177.584 0.393 0.000 1.054 1038 A CA -0.562 51.711 52.037 0.393 0.000 0.820 1038 A CB 0.285 19.418 19.000 0.222 0.000 1.333 1038 A HN 0.674 nan 8.150 nan 0.000 0.409 1039 W N 4.480 125.779 121.300 -0.003 0.000 2.609 1039 W HA 0.105 4.774 4.660 0.015 0.000 0.482 1039 W C 1.521 177.815 176.519 -0.376 0.000 0.964 1039 W CA 0.780 57.817 57.345 -0.514 0.000 1.700 1039 W CB -0.588 28.545 29.460 -0.544 0.000 1.478 1039 W HN 0.732 nan 8.180 nan 0.000 0.403 1040 V N -0.386 119.329 119.914 -0.332 0.000 2.490 1040 V HA -0.137 3.993 4.120 0.017 0.000 0.250 1040 V C 0.749 176.588 176.094 -0.425 0.000 1.061 1040 V CA 1.630 63.593 62.300 -0.562 0.000 1.064 1040 V CB -0.226 30.637 31.823 -1.600 0.000 0.670 1040 V HN 0.269 nan 8.190 nan 0.000 0.461 1041 D N -0.559 119.548 120.400 -0.489 0.000 2.614 1041 D HA 0.356 5.006 4.640 0.017 0.000 0.264 1041 D C -0.632 175.270 176.300 -0.664 0.000 1.092 1041 D CA -0.123 53.632 54.000 -0.408 0.000 1.071 1041 D CB 2.151 42.766 40.800 -0.307 0.000 1.443 1041 D HN 0.263 nan 8.370 nan 0.000 0.528 1042 T N 0.327 114.539 114.554 -0.571 0.000 2.775 1042 T HA 0.468 4.828 4.350 0.017 0.000 0.281 1042 T C 1.131 175.269 174.700 -0.936 0.000 0.908 1042 T CA 0.326 61.965 62.100 -0.768 0.000 1.123 1042 T CB 0.245 68.860 68.868 -0.423 0.000 0.879 1042 T HN 0.643 nan 8.240 nan 0.000 0.547 1043 G N 2.258 110.042 108.800 -1.695 0.000 2.195 1043 G HA2 -0.225 3.745 3.960 0.017 0.000 0.246 1043 G HA3 -0.225 3.745 3.960 0.017 0.000 0.246 1043 G C 0.047 174.444 174.900 -0.838 0.000 0.984 1043 G CA -0.144 44.286 45.100 -1.116 0.000 0.633 1043 G HN 0.793 nan 8.290 nan 0.000 0.525 1044 V N 0.383 119.694 119.914 -1.006 0.000 2.715 1044 V HA 0.797 4.927 4.120 0.017 0.000 0.310 1044 V C -0.472 175.257 176.094 -0.609 0.000 1.054 1044 V CA -1.115 60.808 62.300 -0.628 0.000 0.928 1044 V CB 1.806 33.365 31.823 -0.439 0.000 1.007 1044 V HN 0.200 nan 8.190 nan 0.000 0.437 1045 Y N 1.246 121.251 120.300 -0.492 0.000 2.509 1045 Y HA 0.773 5.333 4.550 0.017 0.000 0.341 1045 Y C 0.266 175.931 175.900 -0.392 0.000 1.038 1045 Y CA -0.938 56.920 58.100 -0.403 0.000 1.089 1045 Y CB 2.179 40.225 38.460 -0.689 0.000 1.241 1045 Y HN 0.705 nan 8.280 nan 0.000 0.468 1046 A N 2.115 124.976 122.820 0.068 0.000 2.304 1046 A HA 0.785 5.115 4.320 0.017 0.000 0.314 1046 A C -0.797 177.027 177.584 0.400 0.000 1.187 1046 A CA -0.403 51.709 52.037 0.125 0.000 0.810 1046 A CB 0.707 19.623 19.000 -0.140 0.000 1.183 1046 A HN 0.601 nan 8.150 nan 0.000 0.487 1047 S N 0.743 116.700 115.700 0.428 0.000 2.715 1047 S HA 0.536 5.016 4.470 0.017 0.000 0.307 1047 S C -0.379 174.299 174.600 0.129 0.000 1.119 1047 S CA -0.665 57.684 58.200 0.248 0.000 0.937 1047 S CB 1.346 64.705 63.200 0.266 0.000 1.150 1047 S HN 0.738 nan 8.310 nan 0.000 0.521 1048 N N 2.000 120.535 118.700 -0.276 0.000 2.609 1048 N HA 0.380 5.130 4.740 0.017 0.000 0.234 1048 N C -1.793 173.644 175.510 -0.122 0.000 1.001 1048 N CA -2.280 50.627 53.050 -0.240 0.000 0.926 1048 N CB 1.029 39.118 38.487 -0.664 0.000 1.130 1048 N HN 0.136 nan 8.380 nan 0.000 0.510 1049 P HA -0.193 nan 4.420 nan 0.000 0.215 1049 P C 1.058 178.309 177.300 -0.081 0.000 1.157 1049 P CA 1.230 64.251 63.100 -0.131 0.000 0.868 1049 P CB 0.081 31.646 31.700 -0.225 0.000 0.788 1050 A N 0.880 123.682 122.820 -0.030 0.000 1.944 1050 A HA -0.235 4.095 4.320 0.017 0.000 0.222 1050 A C 1.564 179.139 177.584 -0.016 0.000 1.237 1050 A CA 2.550 54.585 52.037 -0.002 0.000 0.668 1050 A CB -1.351 17.676 19.000 0.045 0.000 0.830 1050 A HN 0.246 nan 8.150 nan 0.000 0.471 1051 D N -1.536 118.843 120.400 -0.036 0.000 2.538 1051 D HA 0.291 4.941 4.640 0.017 0.000 0.231 1051 D C 0.383 176.662 176.300 -0.035 0.000 1.229 1051 D CA -0.356 53.626 54.000 -0.031 0.000 0.828 1051 D CB -0.037 40.741 40.800 -0.036 0.000 1.035 1051 D HN 0.549 nan 8.370 nan 0.000 0.495 1052 I N 0.443 120.988 120.570 -0.041 0.000 3.427 1052 I HA -0.006 4.174 4.170 0.017 0.000 0.272 1052 I C 0.401 176.537 176.117 0.031 0.000 1.285 1052 I CA 0.629 61.914 61.300 -0.025 0.000 1.300 1052 I CB 0.819 38.786 38.000 -0.054 0.000 1.378 1052 I HN -0.055 nan 8.210 nan 0.000 0.634 1053 S N 2.313 118.062 115.700 0.080 0.000 2.672 1053 S HA 0.623 5.103 4.470 0.017 0.000 0.271 1053 S C -1.244 173.445 174.600 0.147 0.000 1.171 1053 S CA -0.092 58.161 58.200 0.089 0.000 0.817 1053 S CB 1.399 64.624 63.200 0.043 0.000 1.150 1053 S HN 0.869 nan 8.310 nan 0.000 0.478 1054 S N 0.445 116.185 115.700 0.067 0.000 2.550 1054 S HA 0.784 5.264 4.470 0.017 0.000 0.270 1054 S C -2.056 172.529 174.600 -0.025 0.000 1.145 1054 S CA -0.394 57.806 58.200 -0.001 0.000 0.852 1054 S CB 1.500 64.640 63.200 -0.100 0.000 1.119 1054 S HN 0.946 nan 8.310 nan 0.000 0.465 1055 V N 2.587 122.481 119.914 -0.034 0.000 2.808 1055 V HA 0.631 4.761 4.120 0.017 0.000 0.308 1055 V C -0.587 175.514 176.094 0.012 0.000 1.099 1055 V CA -0.413 61.883 62.300 -0.006 0.000 0.920 1055 V CB 2.530 34.362 31.823 0.014 0.000 1.014 1055 V HN 1.029 nan 8.190 nan 0.000 0.425 1056 T N 3.974 118.529 114.554 0.001 0.000 2.823 1056 T HA 0.663 5.023 4.350 0.017 0.000 0.279 1056 T C 0.074 174.812 174.700 0.064 0.000 0.998 1056 T CA -0.090 62.019 62.100 0.014 0.000 0.994 1056 T CB 1.569 70.409 68.868 -0.046 0.000 0.960 1056 T HN 0.970 nan 8.240 nan 0.000 0.448 1057 A N 3.382 126.289 122.820 0.145 0.000 2.450 1057 A HA 0.456 4.786 4.320 0.017 0.000 0.255 1057 A C 0.655 178.266 177.584 0.046 0.000 1.096 1057 A CA -0.690 51.416 52.037 0.116 0.000 0.778 1057 A CB -0.132 19.007 19.000 0.232 0.000 1.031 1057 A HN 0.921 nan 8.150 nan 0.000 0.494 1058 D N 2.445 122.855 120.400 0.017 0.000 2.289 1058 D HA 0.320 4.970 4.640 0.017 0.000 0.266 1058 D C 1.353 177.656 176.300 0.006 0.000 1.243 1058 D CA 0.303 54.305 54.000 0.004 0.000 1.019 1058 D CB -0.020 40.777 40.800 -0.005 0.000 1.126 1058 D HN 0.426 nan 8.370 nan 0.000 0.541 1059 A N -0.466 122.354 122.820 -0.001 0.000 1.940 1059 A HA -0.192 4.138 4.320 0.017 0.000 0.219 1059 A C 1.312 178.897 177.584 0.001 0.000 1.176 1059 A CA 1.486 53.523 52.037 -0.001 0.000 0.631 1059 A CB -0.912 18.085 19.000 -0.004 0.000 0.814 1059 A HN 0.659 nan 8.150 nan 0.000 0.446 1060 N N -0.086 118.612 118.700 -0.002 0.000 2.575 1060 N HA 0.235 4.985 4.740 0.017 0.000 0.275 1060 N C 0.736 176.241 175.510 -0.007 0.000 1.202 1060 N CA 0.537 53.584 53.050 -0.005 0.000 0.945 1060 N CB -0.140 38.341 38.487 -0.009 0.000 1.247 1060 N HN 0.504 nan 8.380 nan 0.000 0.510 1061 G N 1.054 109.857 108.800 0.004 0.000 2.450 1061 G HA2 -0.279 3.691 3.960 0.017 0.000 0.302 1061 G HA3 -0.279 3.691 3.960 0.017 0.000 0.302 1061 G C -0.398 174.481 174.900 -0.034 0.000 0.957 1061 G CA 0.697 45.800 45.100 0.005 0.000 1.005 1061 G HN 0.511 nan 8.290 nan 0.000 0.514 1062 S N -1.228 114.455 115.700 -0.028 0.000 2.536 1062 S HA 0.982 5.462 4.470 0.017 0.000 0.287 1062 S C 0.085 174.663 174.600 -0.037 0.000 1.101 1062 S CA 0.012 58.184 58.200 -0.046 0.000 0.950 1062 S CB 2.655 65.834 63.200 -0.036 0.000 1.056 1062 S HN 1.883 nan 8.310 nan 0.000 0.481 1063 A N 1.044 123.834 122.820 -0.050 0.000 2.588 1063 A HA 0.974 5.304 4.320 0.017 0.000 0.309 1063 A C -0.721 176.840 177.584 -0.038 0.000 1.173 1063 A CA -0.406 51.611 52.037 -0.034 0.000 0.631 1063 A CB 0.942 19.932 19.000 -0.017 0.000 1.364 1063 A HN 1.666 nan 8.150 nan 0.000 0.526 1064 S N -1.994 113.690 115.700 -0.027 0.000 2.633 1064 S HA 0.729 5.209 4.470 0.017 0.000 0.271 1064 S C -0.908 173.682 174.600 -0.016 0.000 1.112 1064 S CA 0.621 58.806 58.200 -0.025 0.000 0.828 1064 S CB 1.278 64.464 63.200 -0.023 0.000 1.086 1064 S HN 2.191 nan 8.310 nan 0.000 0.461 1065 T N 0.682 115.228 114.554 -0.013 0.000 2.663 1065 T HA 0.581 4.941 4.350 0.017 0.000 0.305 1065 T C -1.753 172.946 174.700 -0.002 0.000 1.660 1065 T CA 0.173 62.270 62.100 -0.006 0.000 0.976 1065 T CB 1.139 70.005 68.868 -0.004 0.000 1.705 1065 T HN 1.273 nan 8.240 nan 0.000 0.494 1066 S N 1.773 117.474 115.700 0.002 0.000 2.437 1066 S HA 0.763 5.243 4.470 0.017 0.000 0.305 1066 S C -1.004 173.602 174.600 0.009 0.000 1.109 1066 S CA -0.612 57.592 58.200 0.006 0.000 1.099 1066 S CB 0.823 64.027 63.200 0.006 0.000 1.004 1066 S HN 0.585 nan 8.310 nan 0.000 0.475 1067 L N 3.586 124.816 121.223 0.012 0.000 2.304 1067 L HA 0.743 5.093 4.340 0.017 0.000 0.268 1067 L C -0.164 176.717 176.870 0.019 0.000 1.010 1067 L CA -0.040 54.808 54.840 0.013 0.000 0.813 1067 L CB 2.023 44.091 42.059 0.014 0.000 1.315 1067 L HN 0.815 nan 8.230 nan 0.000 0.445 1068 T N 2.129 116.691 114.554 0.014 0.000 3.133 1068 T HA 0.403 4.763 4.350 0.017 0.000 0.368 1068 T C -0.703 174.007 174.700 0.015 0.000 1.190 1068 T CA -0.409 61.704 62.100 0.021 0.000 1.282 1068 T CB 0.440 69.317 68.868 0.015 0.000 1.042 1068 T HN 0.417 nan 8.240 nan 0.000 0.536 1069 V N 2.672 122.613 119.914 0.045 0.000 2.775 1069 V HA 0.688 4.818 4.120 0.017 0.000 0.299 1069 V C 0.174 176.255 176.094 -0.021 0.000 1.062 1069 V CA -0.869 61.452 62.300 0.036 0.000 1.063 1069 V CB 0.478 32.412 31.823 0.186 0.000 0.994 1069 V HN 0.656 nan 8.190 nan 0.000 0.483 1070 R N 2.600 123.033 120.500 -0.110 0.000 2.744 1070 R HA 0.526 4.876 4.340 0.017 0.000 0.279 1070 R C 0.547 176.649 176.300 -0.331 0.000 0.977 1070 R CA -0.988 55.029 56.100 -0.138 0.000 0.906 1070 R CB 1.723 32.015 30.300 -0.014 0.000 1.197 1070 R HN 0.706 nan 8.270 nan 0.000 0.463 1071 R N 0.745 121.026 120.500 -0.364 0.000 2.096 1071 R HA -0.019 4.330 4.340 0.017 0.000 0.240 1071 R C -0.087 176.090 176.300 -0.204 0.000 1.139 1071 R CA 1.753 57.599 56.100 -0.423 0.000 0.952 1071 R CB 0.106 30.307 30.300 -0.165 0.000 0.854 1071 R HN 0.618 nan 8.270 nan 0.000 0.436 1072 S N -1.002 114.652 115.700 -0.077 0.000 2.526 1072 S HA 0.540 5.020 4.470 0.017 0.000 0.293 1072 S C -1.143 173.502 174.600 0.075 0.000 1.092 1072 S CA -0.795 57.364 58.200 -0.069 0.000 0.980 1072 S CB 1.746 64.901 63.200 -0.076 0.000 1.048 1072 S HN 0.292 nan 8.310 nan 0.000 0.483 1073 F N -0.537 119.409 119.950 -0.006 0.000 2.662 1073 F HA 0.692 5.223 4.527 0.007 0.000 0.312 1073 F C -0.724 175.109 175.800 0.055 0.000 1.113 1073 F CA -1.428 56.587 58.000 0.026 0.000 0.951 1073 F CB 0.697 39.717 39.000 0.033 0.000 1.344 1073 F HN 0.534 nan 8.300 nan 0.000 0.462 1074 E N 0.831 121.199 120.200 0.280 0.000 2.289 1074 E HA 0.577 4.937 4.350 0.017 0.000 0.278 1074 E C -0.144 176.648 176.600 0.320 0.000 1.032 1074 E CA -0.792 55.704 56.400 0.161 0.000 0.854 1074 E CB 1.360 31.120 29.700 0.101 0.000 1.046 1074 E HN 1.000 nan 8.360 nan 0.000 0.409 1075 G N 2.688 111.585 108.800 0.162 0.000 2.389 1075 G HA2 0.531 4.500 3.960 0.017 0.000 0.317 1075 G HA3 0.531 4.500 3.960 0.017 0.000 0.317 1075 G C -1.305 173.644 174.900 0.082 0.000 1.137 1075 G CA -0.664 44.624 45.100 0.313 0.000 0.870 1075 G HN 0.443 nan 8.290 nan 0.000 0.496 1076 F N 0.028 120.156 119.950 0.298 0.000 2.565 1076 F HA 0.461 4.995 4.527 0.011 0.000 0.313 1076 F C 0.368 176.310 175.800 0.236 0.000 1.091 1076 F CA -0.834 57.310 58.000 0.240 0.000 0.915 1076 F CB 2.090 41.195 39.000 0.174 0.000 1.208 1076 F HN 0.153 nan 8.300 nan 0.000 0.453 1077 L N 0.944 122.399 121.223 0.386 0.000 2.456 1077 L HA 0.113 4.463 4.340 0.017 0.000 0.257 1077 L C 0.255 177.384 176.870 0.433 0.000 1.162 1077 L CA -0.581 54.430 54.840 0.284 0.000 0.808 1077 L CB 0.666 42.837 42.059 0.187 0.000 1.136 1077 L HN 0.719 nan 8.230 nan 0.000 0.466 1078 W N 0.648 122.009 121.300 0.101 0.000 3.096 1078 W HA -0.055 4.613 4.660 0.014 0.000 0.241 1078 W C 1.549 178.094 176.519 0.044 0.000 1.316 1078 W CA -0.075 57.302 57.345 0.053 0.000 1.520 1078 W CB -0.750 28.750 29.460 0.066 0.000 1.128 1078 W HN 0.624 nan 8.180 nan 0.000 0.707 1079 D N -2.344 118.216 120.400 0.266 0.000 2.441 1079 D HA 0.166 4.816 4.640 0.017 0.000 0.210 1079 D C 1.758 178.149 176.300 0.152 0.000 1.102 1079 D CA 0.927 55.031 54.000 0.174 0.000 0.840 1079 D CB 0.363 41.251 40.800 0.146 0.000 0.990 1079 D HN 0.164 nan 8.370 nan 0.000 0.505 1080 G N 0.372 109.290 108.800 0.197 0.000 2.255 1080 G HA2 -0.208 3.762 3.960 0.017 0.000 0.196 1080 G HA3 -0.208 3.762 3.960 0.017 0.000 0.196 1080 G C 0.326 175.413 174.900 0.313 0.000 0.998 1080 G CA 0.071 45.295 45.100 0.206 0.000 0.656 1080 G HN 0.356 nan 8.290 nan 0.000 0.490 1081 T N 1.868 116.582 114.554 0.268 0.000 2.853 1081 T HA 0.359 4.718 4.350 0.017 0.000 0.298 1081 T C 0.582 175.420 174.700 0.230 0.000 0.978 1081 T CA 0.017 62.255 62.100 0.229 0.000 1.152 1081 T CB 1.402 70.386 68.868 0.193 0.000 0.914 1081 T HN 0.378 nan 8.240 nan 0.000 0.539 1082 R N 3.159 123.702 120.500 0.071 0.000 2.429 1082 R HA 0.026 4.376 4.340 0.017 0.000 0.302 1082 R C 0.810 177.027 176.300 -0.138 0.000 1.268 1082 R CA -0.402 55.503 56.100 -0.324 0.000 1.090 1082 R CB -0.122 29.956 30.300 -0.370 0.000 1.102 1082 R HN 0.845 nan 8.270 nan 0.000 0.522 1083 W N 5.497 126.652 121.300 -0.241 0.000 2.825 1083 W HA -0.027 4.640 4.660 0.012 0.000 0.243 1083 W C 0.276 176.695 176.519 -0.168 0.000 1.293 1083 W CA 1.539 58.799 57.345 -0.141 0.000 1.403 1083 W CB 0.157 29.576 29.460 -0.069 0.000 1.134 1083 W HN 0.845 nan 8.180 nan 0.000 0.666 1084 G N 0.966 109.696 108.800 -0.116 0.000 2.804 1084 G HA2 -0.296 3.674 3.960 0.017 0.000 0.230 1084 G HA3 -0.296 3.674 3.960 0.017 0.000 0.230 1084 G C -0.150 174.729 174.900 -0.035 0.000 1.386 1084 G CA -0.169 44.848 45.100 -0.138 0.000 0.875 1084 G HN 0.140 nan 8.290 nan 0.000 0.557 1085 T N -0.333 114.178 114.554 -0.071 0.000 2.781 1085 T HA 0.258 4.618 4.350 0.017 0.000 0.270 1085 T C 0.555 175.202 174.700 -0.088 0.000 1.022 1085 T CA 0.902 62.950 62.100 -0.086 0.000 1.144 1085 T CB 0.209 69.028 68.868 -0.082 0.000 1.039 1085 T HN 1.204 nan 8.240 nan 0.000 0.494 1086 V N 5.153 124.897 119.914 -0.283 0.000 2.540 1086 V HA 0.343 4.473 4.120 0.017 0.000 0.302 1086 V C 0.154 176.025 176.094 -0.371 0.000 1.035 1086 V CA -0.596 61.468 62.300 -0.394 0.000 0.873 1086 V CB 1.862 33.062 31.823 -1.038 0.000 0.992 1086 V HN 1.145 nan 8.190 nan 0.000 0.428 1087 D N 2.745 123.045 120.400 -0.168 0.000 11.052 1087 D HA -0.207 4.442 4.640 0.017 0.000 0.365 1087 D C 0.235 176.483 176.300 -0.087 0.000 3.091 1087 D CA 1.258 55.201 54.000 -0.096 0.000 2.581 1087 D CB -0.143 40.611 40.800 -0.076 0.000 1.116 1087 D HN 0.758 nan 8.370 nan 0.000 0.945 1088 C N 0.026 119.307 119.300 -0.033 0.000 4.150 1088 C HA 0.421 4.891 4.460 0.017 0.000 0.330 1088 C C 0.949 175.951 174.990 0.019 0.000 1.905 1088 C CA 0.505 59.511 59.018 -0.020 0.000 1.724 1088 C CB -0.983 26.747 27.740 -0.017 0.000 3.096 1088 C HN 0.897 nan 8.230 nan 0.000 0.601 1089 T N -3.741 110.841 114.554 0.047 0.000 5.256 1089 T HA -0.181 4.179 4.350 0.017 0.000 0.266 1089 T C 0.867 175.617 174.700 0.084 0.000 2.221 1089 T CA 1.069 63.229 62.100 0.100 0.000 3.806 1089 T CB -1.655 67.268 68.868 0.092 0.000 0.122 1089 T HN 0.454 nan 8.240 nan 0.000 0.288 1090 T N 2.254 116.840 114.554 0.052 0.000 2.645 1090 T HA 0.531 4.891 4.350 0.017 0.000 0.233 1090 T C 1.558 176.288 174.700 0.050 0.000 1.158 1090 T CA 0.734 62.860 62.100 0.043 0.000 1.610 1090 T CB -1.027 67.859 68.868 0.028 0.000 1.059 1090 T HN 1.465 nan 8.240 nan 0.000 0.395 1091 A N 1.376 124.223 122.820 0.044 0.000 2.455 1091 A HA 0.563 4.893 4.320 0.017 0.000 0.244 1091 A C 0.688 178.306 177.584 0.057 0.000 1.099 1091 A CA -0.103 51.960 52.037 0.044 0.000 0.786 1091 A CB -0.717 18.308 19.000 0.041 0.000 1.051 1091 A HN 1.307 nan 8.150 nan 0.000 0.508 1092 A N 0.630 123.466 122.820 0.027 0.000 2.478 1092 A HA 0.494 4.824 4.320 0.017 0.000 0.327 1092 A C 0.275 177.838 177.584 -0.035 0.000 1.431 1092 A CA -0.470 51.570 52.037 0.005 0.000 1.014 1092 A CB -0.976 17.989 19.000 -0.058 0.000 1.143 1092 A HN 0.892 nan 8.150 nan 0.000 0.532 1093 C N 2.728 122.114 119.300 0.144 0.000 2.700 1093 C HA 0.606 5.076 4.460 0.017 0.000 0.397 1093 C C 0.623 175.734 174.990 0.202 0.000 1.301 1093 C CA -0.140 59.022 59.018 0.239 0.000 2.219 1093 C CB -1.113 26.895 27.740 0.446 0.000 2.699 1093 C HN 0.988 nan 8.230 nan 0.000 0.669 1094 H N -2.845 116.321 119.070 0.160 0.000 2.967 1094 H HA 0.592 5.158 4.556 0.015 0.000 0.318 1094 H C -1.864 173.456 175.328 -0.012 0.000 1.375 1094 H CA -1.108 54.979 56.048 0.065 0.000 1.132 1094 H CB 0.722 30.491 29.762 0.012 0.000 1.848 1094 H HN 0.326 nan 8.280 nan 0.000 0.524 1095 V N 2.392 122.341 119.914 0.059 0.000 2.432 1095 V HA 0.208 4.338 4.120 0.017 0.000 0.271 1095 V C 0.170 176.158 176.094 -0.176 0.000 1.046 1095 V CA -0.054 62.217 62.300 -0.049 0.000 0.945 1095 V CB 1.062 32.877 31.823 -0.014 0.000 0.992 1095 V HN 0.850 nan 8.190 nan 0.000 0.471 1096 T N 5.126 119.581 114.554 -0.166 0.000 2.867 1096 T HA 0.700 5.060 4.350 0.017 0.000 0.282 1096 T C -0.529 174.144 174.700 -0.045 0.000 1.000 1096 T CA -0.569 61.443 62.100 -0.146 0.000 1.042 1096 T CB 1.794 70.600 68.868 -0.102 0.000 0.973 1096 T HN 0.289 nan 8.240 nan 0.000 0.465 1097 L N 3.500 124.711 121.223 -0.019 0.000 2.462 1097 L HA 0.423 4.773 4.340 0.017 0.000 0.255 1097 L C -0.409 176.526 176.870 0.109 0.000 1.076 1097 L CA -0.397 54.459 54.840 0.027 0.000 0.920 1097 L CB 0.310 42.333 42.059 -0.061 0.000 1.214 1097 L HN 0.583 nan 8.230 nan 0.000 0.472 1098 R N 0.750 121.350 120.500 0.166 0.000 2.750 1098 R HA 0.647 4.997 4.340 0.017 0.000 0.281 1098 R C -1.050 175.380 176.300 0.217 0.000 0.972 1098 R CA -0.884 55.332 56.100 0.193 0.000 0.912 1098 R CB 1.937 32.272 30.300 0.059 0.000 1.187 1098 R HN 0.381 nan 8.270 nan 0.000 0.464 1099 D N 1.163 121.641 120.400 0.129 0.000 2.539 1099 D HA 0.266 4.916 4.640 0.017 0.000 0.280 1099 D C 0.984 177.283 176.300 -0.000 0.000 1.208 1099 D CA -0.522 53.413 54.000 -0.108 0.000 1.088 1099 D CB 0.122 40.690 40.800 -0.386 0.000 1.149 1099 D HN 0.384 nan 8.370 nan 0.000 0.596 1100 A N -1.042 121.729 122.820 -0.080 0.000 2.019 1100 A HA -0.040 4.290 4.320 0.017 0.000 0.219 1100 A C 1.876 179.474 177.584 0.022 0.000 1.164 1100 A CA 1.477 53.510 52.037 -0.006 0.000 0.644 1100 A CB -0.897 18.064 19.000 -0.065 0.000 0.805 1100 A HN 0.468 nan 8.150 nan 0.000 0.449 1101 L N -3.452 117.778 121.223 0.013 0.000 2.818 1101 L HA 0.473 4.823 4.340 0.017 0.000 0.243 1101 L C 1.035 177.956 176.870 0.084 0.000 1.185 1101 L CA 0.648 55.514 54.840 0.044 0.000 0.988 1101 L CB -0.004 42.073 42.059 0.030 0.000 1.292 1101 L HN 0.122 nan 8.230 nan 0.000 0.519 1102 S N -0.785 114.973 115.700 0.097 0.000 2.361 1102 S HA -0.209 4.271 4.470 0.017 0.000 0.247 1102 S C 0.737 175.439 174.600 0.170 0.000 1.218 1102 S CA 1.070 59.361 58.200 0.152 0.000 1.502 1102 S CB -1.260 62.073 63.200 0.221 0.000 1.893 1102 S HN 0.724 nan 8.310 nan 0.000 0.610 1103 N N 1.871 120.654 118.700 0.137 0.000 2.356 1103 N HA 0.476 5.226 4.740 0.017 0.000 0.252 1103 N C 0.388 176.025 175.510 0.212 0.000 1.241 1103 N CA 1.560 54.702 53.050 0.153 0.000 0.861 1103 N CB 0.701 39.264 38.487 0.126 0.000 1.075 1103 N HN 0.769 nan 8.380 nan 0.000 0.461 1104 G N 0.785 109.690 108.800 0.175 0.000 2.356 1104 G HA2 0.385 4.355 3.960 0.017 0.000 0.294 1104 G HA3 0.385 4.355 3.960 0.017 0.000 0.294 1104 G C -2.951 171.981 174.900 0.054 0.000 1.423 1104 G CA -0.767 44.409 45.100 0.128 0.000 0.806 1104 G HN 0.398 nan 8.290 nan 0.000 0.527 1105 P HA 0.315 nan 4.420 nan 0.000 0.318 1105 P C -0.425 176.866 177.300 -0.015 0.000 1.309 1105 P CA -0.401 62.683 63.100 -0.026 0.000 0.736 1105 P CB 0.797 32.455 31.700 -0.071 0.000 1.440 1106 E N -0.687 119.493 120.200 -0.033 0.000 2.343 1106 E HA 0.310 4.670 4.350 0.017 0.000 0.269 1106 E C 0.152 176.691 176.600 -0.102 0.000 1.047 1106 E CA -0.764 55.607 56.400 -0.048 0.000 0.874 1106 E CB 0.313 29.990 29.700 -0.039 0.000 1.033 1106 E HN 0.525 nan 8.360 nan 0.000 0.409 1107 G N 2.542 111.237 108.800 -0.175 0.000 2.335 1107 G HA2 0.137 4.107 3.960 0.017 0.000 0.268 1107 G HA3 0.137 4.107 3.960 0.017 0.000 0.268 1107 G C -0.136 174.637 174.900 -0.211 0.000 1.228 1107 G CA -0.538 44.337 45.100 -0.374 0.000 0.968 1107 G HN 0.393 nan 8.290 nan 0.000 0.459 1108 V N 3.819 123.641 119.914 -0.154 0.000 2.364 1108 V HA 0.280 4.409 4.120 0.017 0.000 0.252 1108 V C 1.318 177.458 176.094 0.077 0.000 1.075 1108 V CA -0.158 62.122 62.300 -0.033 0.000 1.033 1108 V CB -0.518 31.281 31.823 -0.040 0.000 1.116 1108 V HN 0.990 nan 8.190 nan 0.000 0.488 1109 A N 7.444 130.351 122.820 0.145 0.000 2.586 1109 A HA 0.403 4.733 4.320 0.017 0.000 0.231 1109 A C 0.112 177.734 177.584 0.064 0.000 1.055 1109 A CA 0.441 52.573 52.037 0.159 0.000 0.756 1109 A CB 0.028 19.066 19.000 0.062 0.000 0.988 1109 A HN 0.964 nan 8.150 nan 0.000 0.509 1110 I N -2.311 118.281 120.570 0.036 0.000 3.343 1110 I HA 0.881 5.061 4.170 0.017 0.000 0.315 1110 I C -0.587 175.403 176.117 -0.211 0.000 1.153 1110 I CA -0.851 60.388 61.300 -0.102 0.000 0.952 1110 I CB 2.256 40.199 38.000 -0.095 0.000 1.287 1110 I HN 0.508 nan 8.210 nan 0.000 0.472 1111 S N 0.846 116.228 115.700 -0.530 0.000 2.537 1111 S HA 0.783 5.263 4.470 0.017 0.000 0.270 1111 S C -1.173 172.922 174.600 -0.841 0.000 1.142 1111 S CA -0.500 57.425 58.200 -0.457 0.000 0.870 1111 S CB 1.703 64.791 63.200 -0.188 0.000 1.112 1111 S HN 0.574 nan 8.310 nan 0.000 0.466 1112 F N 0.000 119.971 119.950 0.034 0.000 2.286 1112 F HA 0.000 4.543 4.527 0.026 0.000 0.279 1112 F CA 0.000 58.021 58.000 0.035 0.000 1.383 1112 F CB 0.000 39.029 39.000 0.048 0.000 1.145 1112 F HN 0.000 nan 8.300 nan 0.000 0.574