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 1lw1_1_C DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIMGMNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSH CLVAFEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALATIE AL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.146 176.117 0.049 0.000 1.063 3 I CA 0.000 61.336 61.300 0.060 0.000 1.566 3 I CB 0.000 38.022 38.000 0.037 0.000 1.214 4 E N 3.997 124.216 120.200 0.032 0.000 2.208 4 E HA -0.178 4.174 4.350 0.003 0.000 0.193 4 E C 1.503 178.110 176.600 0.011 0.000 0.988 4 E CA 1.025 57.438 56.400 0.022 0.000 0.828 4 E CB 0.048 29.757 29.700 0.015 0.000 0.763 4 E HN 0.533 nan 8.360 nan 0.000 0.478 5 K N 0.865 121.271 120.400 0.009 0.000 2.283 5 K HA -0.108 4.214 4.320 0.003 0.000 0.202 5 K C 2.036 178.637 176.600 0.002 0.000 1.048 5 K CA 0.508 56.796 56.287 0.002 0.000 0.948 5 K CB 0.000 32.500 32.500 0.000 0.000 0.742 5 K HN 0.012 nan 8.250 nan 0.000 0.458 6 L N 1.492 122.721 121.223 0.011 0.000 2.095 6 L HA -0.011 4.330 4.340 0.003 0.000 0.204 6 L C 1.843 178.713 176.870 -0.001 0.000 1.080 6 L CA 1.657 56.502 54.840 0.008 0.000 0.759 6 L CB -0.223 41.850 42.059 0.023 0.000 0.914 6 L HN 0.046 nan 8.230 nan 0.000 0.439 7 K N -0.574 119.828 120.400 0.003 0.000 2.097 7 K HA -0.054 4.268 4.320 0.003 0.000 0.206 7 K C 1.969 178.558 176.600 -0.019 0.000 1.049 7 K CA 1.190 57.473 56.287 -0.007 0.000 0.933 7 K CB -0.266 32.235 32.500 0.002 0.000 0.717 7 K HN 0.449 nan 8.250 nan 0.000 0.442 8 A N 1.024 123.835 122.820 -0.015 0.000 2.066 8 A HA 0.038 4.359 4.320 0.003 0.000 0.218 8 A C 2.186 179.751 177.584 -0.031 0.000 1.157 8 A CA 1.324 53.347 52.037 -0.022 0.000 0.670 8 A CB -0.304 18.687 19.000 -0.014 0.000 0.804 8 A HN 0.295 nan 8.150 nan 0.000 0.453 9 A N -0.389 122.415 122.820 -0.028 0.000 2.119 9 A HA 0.287 4.609 4.320 0.003 0.000 0.217 9 A C 0.965 178.515 177.584 -0.056 0.000 1.153 9 A CA 0.011 52.028 52.037 -0.033 0.000 0.692 9 A CB -0.460 18.528 19.000 -0.021 0.000 0.799 9 A HN 0.442 nan 8.150 nan 0.000 0.458 10 L N 1.237 122.421 121.223 -0.065 0.000 2.499 10 L HA 0.150 4.492 4.340 0.003 0.000 0.273 10 L C -2.102 174.665 176.870 -0.172 0.000 1.195 10 L CA -1.571 53.207 54.840 -0.103 0.000 0.882 10 L CB 0.108 42.117 42.059 -0.083 0.000 1.133 10 L HN 0.111 nan 8.230 nan 0.000 0.483 11 P HA 0.046 nan 4.420 nan 0.000 0.270 11 P C 0.238 177.252 177.300 -0.477 0.000 1.223 11 P CA -0.315 62.477 63.100 -0.514 0.000 0.785 11 P CB 0.601 31.641 31.700 -1.100 0.000 0.923 12 E N 0.396 120.375 120.200 -0.369 0.000 2.153 12 E HA -0.211 4.140 4.350 0.003 0.000 0.194 12 E C 1.258 177.779 176.600 -0.133 0.000 0.988 12 E CA 1.256 57.548 56.400 -0.181 0.000 0.811 12 E CB -0.493 29.165 29.700 -0.070 0.000 0.746 12 E HN 0.636 nan 8.360 nan 0.000 0.466 13 Y N -1.428 118.872 120.300 -0.001 0.000 2.553 13 Y HA 0.364 4.915 4.550 0.002 0.000 0.303 13 Y C 1.067 176.965 175.900 -0.003 0.000 1.194 13 Y CA 0.145 58.244 58.100 -0.002 0.000 1.305 13 Y CB -0.234 38.225 38.460 -0.002 0.000 1.045 13 Y HN -0.118 nan 8.280 nan 0.000 0.514 14 A N 0.179 122.951 122.820 -0.079 0.000 2.701 14 A HA 0.344 4.666 4.320 0.003 0.000 0.297 14 A C 1.695 179.259 177.584 -0.034 0.000 1.197 14 A CA -0.372 51.657 52.037 -0.013 0.000 0.963 14 A CB -0.231 18.717 19.000 -0.087 0.000 1.175 14 A HN 0.227 nan 8.150 nan 0.000 0.531 15 K N 1.160 121.549 120.400 -0.018 0.000 2.044 15 K HA -0.185 4.137 4.320 0.003 0.000 0.210 15 K C 1.162 177.757 176.600 -0.007 0.000 1.049 15 K CA 2.425 58.702 56.287 -0.017 0.000 0.927 15 K CB -0.137 32.362 32.500 -0.001 0.000 0.713 15 K HN 0.547 nan 8.250 nan 0.000 0.443 16 D N -0.190 120.213 120.400 0.005 0.000 2.144 16 D HA -0.144 4.497 4.640 0.003 0.000 0.199 16 D C 1.897 178.193 176.300 -0.006 0.000 0.984 16 D CA 1.334 55.335 54.000 0.003 0.000 0.834 16 D CB -0.111 40.695 40.800 0.010 0.000 0.955 16 D HN 0.194 nan 8.370 nan 0.000 0.465 17 I N 1.608 122.174 120.570 -0.006 0.000 2.163 17 I HA -0.236 3.936 4.170 0.003 0.000 0.243 17 I C 2.450 178.554 176.117 -0.022 0.000 1.085 17 I CA 1.186 62.478 61.300 -0.015 0.000 1.347 17 I CB -0.462 37.531 38.000 -0.011 0.000 1.044 17 I HN -0.118 nan 8.210 nan 0.000 0.408 18 K N 0.579 120.964 120.400 -0.025 0.000 2.032 18 K HA -0.172 4.149 4.320 0.003 0.000 0.209 18 K C 2.188 178.777 176.600 -0.019 0.000 1.048 18 K CA 1.517 57.789 56.287 -0.025 0.000 0.927 18 K CB -0.237 32.245 32.500 -0.030 0.000 0.712 18 K HN 0.238 nan 8.250 nan 0.000 0.441 19 L N 0.608 121.821 121.223 -0.016 0.000 2.046 19 L HA -0.206 4.135 4.340 0.003 0.000 0.208 19 L C 1.979 178.837 176.870 -0.019 0.000 1.077 19 L CA 1.625 56.458 54.840 -0.013 0.000 0.747 19 L CB -0.489 41.565 42.059 -0.009 0.000 0.896 19 L HN 0.340 nan 8.230 nan 0.000 0.432 20 N N -0.359 118.327 118.700 -0.023 0.000 2.166 20 N HA -0.223 4.519 4.740 0.003 0.000 0.186 20 N C 1.721 177.203 175.510 -0.046 0.000 1.019 20 N CA 0.789 53.819 53.050 -0.034 0.000 0.856 20 N CB -0.078 38.387 38.487 -0.036 0.000 0.993 20 N HN 0.123 nan 8.380 nan 0.000 0.426 21 L N 0.907 122.105 121.223 -0.042 0.000 2.017 21 L HA -0.088 4.254 4.340 0.003 0.000 0.208 21 L C 2.095 178.939 176.870 -0.044 0.000 1.073 21 L CA 1.719 56.529 54.840 -0.050 0.000 0.745 21 L CB -0.873 41.166 42.059 -0.034 0.000 0.894 21 L HN -0.013 nan 8.230 nan 0.000 0.432 22 S N -1.146 114.540 115.700 -0.023 0.000 2.370 22 S HA -0.208 4.264 4.470 0.003 0.000 0.226 22 S C 2.144 176.734 174.600 -0.018 0.000 1.033 22 S CA 1.462 59.657 58.200 -0.008 0.000 1.011 22 S CB -0.435 62.765 63.200 0.000 0.000 0.852 22 S HN 0.669 nan 8.310 nan 0.000 0.457 23 S N 0.737 116.420 115.700 -0.027 0.000 2.368 23 S HA -0.050 4.422 4.470 0.003 0.000 0.224 23 S C 1.815 176.383 174.600 -0.054 0.000 1.029 23 S CA 0.882 59.064 58.200 -0.029 0.000 0.988 23 S CB -0.336 62.849 63.200 -0.024 0.000 0.838 23 S HN 0.392 nan 8.310 nan 0.000 0.462 24 I N 1.676 122.197 120.570 -0.082 0.000 2.394 24 I HA -0.077 4.094 4.170 0.003 0.000 0.251 24 I C 2.131 178.135 176.117 -0.189 0.000 1.136 24 I CA 1.519 62.741 61.300 -0.130 0.000 1.425 24 I CB -0.742 37.166 38.000 -0.154 0.000 1.079 24 I HN 0.245 nan 8.210 nan 0.000 0.425 25 T N 0.236 114.690 114.554 -0.166 0.000 2.929 25 T HA -0.120 4.232 4.350 0.003 0.000 0.271 25 T C 1.547 176.195 174.700 -0.085 0.000 1.085 25 T CA 1.051 63.039 62.100 -0.187 0.000 1.125 25 T CB -0.209 68.652 68.868 -0.010 0.000 0.874 25 T HN 0.171 nan 8.240 nan 0.000 0.494 26 R N 1.318 121.787 120.500 -0.050 0.000 2.426 26 R HA 0.307 4.649 4.340 0.003 0.000 0.263 26 R C 0.647 176.929 176.300 -0.029 0.000 0.961 26 R CA -0.216 55.877 56.100 -0.012 0.000 1.086 26 R CB -0.138 30.166 30.300 0.007 0.000 1.186 26 R HN 0.149 nan 8.270 nan 0.000 0.537 27 S N 0.280 115.938 115.700 -0.069 0.000 2.563 27 S HA -0.040 4.432 4.470 0.003 0.000 0.294 27 S C 1.148 175.732 174.600 -0.027 0.000 1.279 27 S CA 0.311 58.477 58.200 -0.056 0.000 1.069 27 S CB 0.446 63.592 63.200 -0.090 0.000 0.828 27 S HN 0.475 nan 8.310 nan 0.000 0.497 28 S N 3.362 119.057 115.700 -0.009 0.000 2.539 28 S HA 0.103 4.574 4.470 0.003 0.000 0.221 28 S C 1.235 175.838 174.600 0.005 0.000 0.987 28 S CA 0.089 58.291 58.200 0.004 0.000 0.929 28 S CB 0.192 63.397 63.200 0.009 0.000 0.832 28 S HN 0.564 nan 8.310 nan 0.000 0.492 29 V N 1.327 121.242 119.914 0.002 0.000 2.788 29 V HA 0.281 4.402 4.120 0.003 0.000 0.251 29 V C 0.726 176.823 176.094 0.006 0.000 1.068 29 V CA 0.797 63.103 62.300 0.009 0.000 1.090 29 V CB -0.688 31.148 31.823 0.020 0.000 0.710 29 V HN 0.448 nan 8.190 nan 0.000 0.467 30 L N 0.603 121.825 121.223 -0.002 0.000 2.319 30 L HA 0.541 4.882 4.340 0.003 0.000 0.267 30 L C -0.531 176.351 176.870 0.020 0.000 1.011 30 L CA -0.993 53.851 54.840 0.007 0.000 0.818 30 L CB 1.718 43.777 42.059 -0.001 0.000 1.316 30 L HN 0.194 nan 8.230 nan 0.000 0.432 31 D N -0.299 120.128 120.400 0.045 0.000 2.354 31 D HA 0.112 4.754 4.640 0.003 0.000 0.247 31 D C 0.642 177.003 176.300 0.102 0.000 1.138 31 D CA -0.468 53.572 54.000 0.067 0.000 0.958 31 D CB 0.879 41.721 40.800 0.071 0.000 1.144 31 D HN 0.383 nan 8.370 nan 0.000 0.458 32 Q N -0.004 119.875 119.800 0.133 0.000 2.062 32 Q HA -0.263 4.079 4.340 0.003 0.000 0.209 32 Q C 1.806 177.981 176.000 0.291 0.000 0.996 32 Q CA 2.373 58.306 55.803 0.216 0.000 0.859 32 Q CB -0.343 28.527 28.738 0.220 0.000 0.920 32 Q HN 0.811 nan 8.270 nan 0.000 0.415 33 E N -0.537 119.821 120.200 0.264 0.000 2.077 33 E HA -0.237 4.114 4.350 0.003 0.000 0.193 33 E C 1.939 178.820 176.600 0.469 0.000 0.989 33 E CA 1.179 57.787 56.400 0.346 0.000 0.800 33 E CB 0.022 29.917 29.700 0.326 0.000 0.746 33 E HN 0.452 nan 8.360 nan 0.000 0.452 34 Q N 0.467 120.486 119.800 0.365 0.000 2.061 34 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 34 Q C 2.423 178.625 176.000 0.337 0.000 0.984 34 Q CA 1.312 57.368 55.803 0.421 0.000 0.846 34 Q CB -0.204 28.640 28.738 0.177 0.000 0.902 34 Q HN 0.391 nan 8.270 nan 0.000 0.421 35 L N -0.420 120.864 121.223 0.102 0.000 1.943 35 L HA -0.215 4.127 4.340 0.003 0.000 0.215 35 L C 2.065 178.755 176.870 -0.299 0.000 1.074 35 L CA 1.847 56.594 54.840 -0.155 0.000 0.759 35 L CB -0.422 41.443 42.059 -0.323 0.000 0.888 35 L HN 0.400 nan 8.230 nan 0.000 0.433 36 W N -0.166 121.082 121.300 -0.088 0.000 2.350 36 W HA -0.115 4.546 4.660 0.002 0.000 0.289 36 W C 2.404 178.751 176.519 -0.287 0.000 1.215 36 W CA 1.013 58.273 57.345 -0.141 0.000 1.236 36 W CB -0.814 28.601 29.460 -0.076 0.000 1.130 36 W HN 0.296 nan 8.180 nan 0.000 0.541 37 G N -0.903 107.727 108.800 -0.283 0.000 2.422 37 G HA2 -0.186 3.775 3.960 0.003 0.000 0.218 37 G HA3 -0.186 3.775 3.960 0.003 0.000 0.218 37 G C 1.419 175.590 174.900 -1.215 0.000 1.140 37 G CA 1.530 45.909 45.100 -1.202 0.000 0.775 37 G HN 0.183 nan 8.290 nan 0.000 0.545 38 T N 1.317 115.539 114.554 -0.554 0.000 2.770 38 T HA 0.020 4.372 4.350 0.003 0.000 0.263 38 T C 2.452 177.019 174.700 -0.222 0.000 1.039 38 T CA 0.689 62.665 62.100 -0.207 0.000 1.142 38 T CB -0.179 68.719 68.868 0.051 0.000 0.868 38 T HN 0.144 nan 8.240 nan 0.000 0.435 39 L N 0.558 121.632 121.223 -0.250 0.000 2.042 39 L HA -0.082 4.260 4.340 0.003 0.000 0.210 39 L C 2.439 179.229 176.870 -0.134 0.000 1.076 39 L CA 0.865 55.580 54.840 -0.209 0.000 0.749 39 L CB -0.589 41.280 42.059 -0.317 0.000 0.893 39 L HN 0.208 nan 8.230 nan 0.000 0.432 40 L N 0.055 121.194 121.223 -0.141 0.000 2.056 40 L HA -0.105 4.237 4.340 0.003 0.000 0.207 40 L C 2.584 179.368 176.870 -0.144 0.000 1.078 40 L CA 2.017 56.789 54.840 -0.113 0.000 0.749 40 L CB -0.760 41.218 42.059 -0.136 0.000 0.901 40 L HN 0.142 nan 8.230 nan 0.000 0.433 41 A N -1.656 121.026 122.820 -0.230 0.000 1.930 41 A HA -0.136 4.186 4.320 0.003 0.000 0.217 41 A C 2.367 179.892 177.584 -0.098 0.000 1.175 41 A CA 1.781 53.723 52.037 -0.158 0.000 0.627 41 A CB -0.806 18.094 19.000 -0.168 0.000 0.815 41 A HN 0.513 nan 8.150 nan 0.000 0.443 42 S N -0.053 115.584 115.700 -0.105 0.000 2.368 42 S HA 0.001 4.473 4.470 0.003 0.000 0.224 42 S C 2.341 176.905 174.600 -0.061 0.000 1.029 42 S CA 1.067 59.219 58.200 -0.079 0.000 0.988 42 S CB -0.470 62.678 63.200 -0.088 0.000 0.838 42 S HN 0.785 nan 8.310 nan 0.000 0.462 43 A N 1.873 124.657 122.820 -0.059 0.000 1.883 43 A HA -0.016 4.305 4.320 0.003 0.000 0.217 43 A C 2.381 179.949 177.584 -0.026 0.000 1.186 43 A CA 1.913 53.928 52.037 -0.036 0.000 0.624 43 A CB -1.246 17.740 19.000 -0.023 0.000 0.822 43 A HN 0.525 nan 8.150 nan 0.000 0.444 44 A N -0.202 122.601 122.820 -0.029 0.000 1.883 44 A HA 0.108 4.429 4.320 0.003 0.000 0.217 44 A C 2.469 180.046 177.584 -0.012 0.000 1.186 44 A CA 2.270 54.297 52.037 -0.015 0.000 0.624 44 A CB -1.062 17.930 19.000 -0.013 0.000 0.822 44 A HN 1.215 nan 8.150 nan 0.000 0.444 45 A N -0.394 122.413 122.820 -0.021 0.000 2.121 45 A HA -0.008 4.314 4.320 0.003 0.000 0.218 45 A C 2.218 179.793 177.584 -0.014 0.000 1.154 45 A CA 2.085 54.113 52.037 -0.016 0.000 0.679 45 A CB -1.179 17.804 19.000 -0.027 0.000 0.795 45 A HN 0.776 nan 8.150 nan 0.000 0.458 46 T N -4.526 110.018 114.554 -0.017 0.000 3.055 46 T HA -0.029 4.323 4.350 0.003 0.000 0.265 46 T C 1.192 175.889 174.700 -0.004 0.000 1.111 46 T CA 0.753 62.845 62.100 -0.013 0.000 1.118 46 T CB -0.086 68.773 68.868 -0.015 0.000 0.909 46 T HN 0.461 nan 8.240 nan 0.000 0.501 47 R N 0.125 120.624 120.500 -0.002 0.000 3.884 47 R HA -0.131 4.210 4.340 0.003 0.000 0.464 47 R C -0.079 176.223 176.300 0.003 0.000 0.963 47 R CA 1.056 57.158 56.100 0.003 0.000 1.408 47 R CB -2.796 27.508 30.300 0.006 0.000 2.054 47 R HN 0.623 nan 8.270 nan 0.000 0.522 48 N N 2.721 121.422 118.700 0.001 0.000 2.402 48 N HA 0.068 4.809 4.740 0.003 0.000 0.252 48 N C -1.082 174.430 175.510 0.003 0.000 1.118 48 N CA -1.293 51.758 53.050 0.003 0.000 0.945 48 N CB 1.029 39.517 38.487 0.001 0.000 1.147 48 N HN 0.023 nan 8.380 nan 0.000 0.495 49 P HA -0.197 nan 4.420 nan 0.000 0.219 49 P C 1.032 178.335 177.300 0.005 0.000 1.146 49 P CA 1.120 64.223 63.100 0.005 0.000 0.808 49 P CB 0.586 32.289 31.700 0.006 0.000 0.779 50 Q N 0.870 120.673 119.800 0.005 0.000 1.967 50 Q HA -0.107 4.235 4.340 0.003 0.000 0.202 50 Q C 2.165 178.169 176.000 0.006 0.000 0.985 50 Q CA 1.940 57.745 55.803 0.005 0.000 0.839 50 Q CB -1.406 27.334 28.738 0.003 0.000 0.906 50 Q HN 0.019 nan 8.270 nan 0.000 0.423 51 V N 1.063 120.980 119.914 0.005 0.000 2.407 51 V HA -0.235 3.887 4.120 0.003 0.000 0.248 51 V C 2.404 178.505 176.094 0.011 0.000 1.055 51 V CA 1.737 64.041 62.300 0.007 0.000 1.049 51 V CB -0.752 31.071 31.823 -0.000 0.000 0.662 51 V HN 0.439 nan 8.190 nan 0.000 0.455 52 L N -0.018 121.209 121.223 0.007 0.000 2.017 52 L HA -0.178 4.163 4.340 0.003 0.000 0.208 52 L C 2.666 179.544 176.870 0.013 0.000 1.073 52 L CA 1.908 56.752 54.840 0.008 0.000 0.745 52 L CB -0.618 41.444 42.059 0.005 0.000 0.894 52 L HN 0.379 nan 8.230 nan 0.000 0.432 53 A N -0.062 122.764 122.820 0.010 0.000 1.859 53 A HA -0.286 4.035 4.320 0.003 0.000 0.217 53 A C 1.890 179.481 177.584 0.011 0.000 1.198 53 A CA 2.189 54.230 52.037 0.008 0.000 0.629 53 A CB -0.809 18.194 19.000 0.005 0.000 0.830 53 A HN 0.488 nan 8.150 nan 0.000 0.446 54 D N -0.173 120.238 120.400 0.017 0.000 2.097 54 D HA -0.118 4.524 4.640 0.003 0.000 0.195 54 D C 1.950 178.281 176.300 0.052 0.000 0.989 54 D CA 1.328 55.344 54.000 0.026 0.000 0.827 54 D CB -0.383 40.434 40.800 0.029 0.000 0.966 54 D HN 0.508 nan 8.370 nan 0.000 0.456 55 I N 1.048 121.663 120.570 0.074 0.000 2.226 55 I HA -0.175 3.996 4.170 0.003 0.000 0.245 55 I C 2.548 178.731 176.117 0.110 0.000 1.100 55 I CA 1.293 62.678 61.300 0.143 0.000 1.374 55 I CB -0.436 37.631 38.000 0.112 0.000 1.057 55 I HN 0.017 nan 8.210 nan 0.000 0.413 56 G N 0.400 109.228 108.800 0.047 0.000 2.422 56 G HA2 -0.237 3.724 3.960 0.003 0.000 0.218 56 G HA3 -0.237 3.724 3.960 0.003 0.000 0.218 56 G C 1.831 176.719 174.900 -0.020 0.000 1.146 56 G CA 0.859 45.967 45.100 0.013 0.000 0.769 56 G HN 0.498 nan 8.290 nan 0.000 0.547 57 A N 0.382 123.190 122.820 -0.021 0.000 1.873 57 A HA 0.039 4.361 4.320 0.003 0.000 0.215 57 A C 2.218 179.739 177.584 -0.105 0.000 1.186 57 A CA 1.787 53.792 52.037 -0.054 0.000 0.616 57 A CB -0.375 18.604 19.000 -0.036 0.000 0.823 57 A HN 0.254 nan 8.150 nan 0.000 0.442 58 E N 0.009 120.158 120.200 -0.086 0.000 2.118 58 E HA -0.157 4.195 4.350 0.003 0.000 0.195 58 E C 2.217 178.550 176.600 -0.445 0.000 0.992 58 E CA 1.204 57.479 56.400 -0.208 0.000 0.804 58 E CB -0.372 29.292 29.700 -0.060 0.000 0.741 58 E HN 0.527 nan 8.360 nan 0.000 0.458 59 A N 0.822 123.490 122.820 -0.253 0.000 2.121 59 A HA -0.134 4.188 4.320 0.003 0.000 0.218 59 A C 2.274 179.692 177.584 -0.276 0.000 1.154 59 A CA 1.895 53.791 52.037 -0.235 0.000 0.679 59 A CB -0.865 18.184 19.000 0.082 0.000 0.795 59 A HN 0.397 nan 8.150 nan 0.000 0.458 60 T N -0.820 113.580 114.554 -0.257 0.000 2.897 60 T HA -0.177 4.174 4.350 0.003 0.000 0.271 60 T C 0.723 175.246 174.700 -0.296 0.000 1.084 60 T CA 1.458 63.422 62.100 -0.227 0.000 1.123 60 T CB -0.530 68.235 68.868 -0.171 0.000 0.865 60 T HN 0.656 nan 8.240 nan 0.000 0.496 61 D N -0.150 119.945 120.400 -0.507 0.000 2.643 61 D HA 0.130 4.771 4.640 0.003 0.000 0.244 61 D C 0.732 176.622 176.300 -0.683 0.000 1.257 61 D CA -0.594 53.091 54.000 -0.524 0.000 0.831 61 D CB -0.302 40.211 40.800 -0.479 0.000 1.043 61 D HN 0.497 nan 8.370 nan 0.000 0.488 62 H N -0.949 117.964 119.070 -0.261 0.000 3.734 62 H HA 0.258 4.816 4.556 0.002 0.000 0.253 62 H C -0.450 174.844 175.328 -0.057 0.000 1.072 62 H CA -0.193 55.744 56.048 -0.184 0.000 1.147 62 H CB 1.132 30.663 29.762 -0.384 0.000 1.495 62 H HN 0.057 nan 8.280 nan 0.000 0.588 63 L N 2.720 123.946 121.223 0.005 0.000 2.341 63 L HA 0.308 4.650 4.340 0.003 0.000 0.278 63 L C 0.584 177.433 176.870 -0.035 0.000 1.005 63 L CA -0.605 54.245 54.840 0.016 0.000 0.818 63 L CB 1.779 43.833 42.059 -0.009 0.000 1.259 63 L HN 0.107 nan 8.230 nan 0.000 0.418 64 S N 1.776 117.474 115.700 -0.004 0.000 2.608 64 S HA 0.438 4.909 4.470 0.003 0.000 0.261 64 S C 1.302 175.850 174.600 -0.086 0.000 1.314 64 S CA -0.041 58.142 58.200 -0.028 0.000 0.992 64 S CB 0.821 64.028 63.200 0.012 0.000 0.935 64 S HN 0.724 nan 8.310 nan 0.000 0.564 65 A N 0.830 123.577 122.820 -0.122 0.000 2.019 65 A HA 0.179 4.501 4.320 0.003 0.000 0.219 65 A C 2.301 179.684 177.584 -0.334 0.000 1.164 65 A CA 1.565 53.428 52.037 -0.291 0.000 0.644 65 A CB -1.597 17.289 19.000 -0.189 0.000 0.805 65 A HN 1.197 nan 8.150 nan 0.000 0.449 66 A N 0.125 122.904 122.820 -0.069 0.000 1.845 66 A HA 0.153 4.474 4.320 0.003 0.000 0.215 66 A C 2.554 180.204 177.584 0.109 0.000 1.195 66 A CA 2.178 54.252 52.037 0.061 0.000 0.616 66 A CB -1.217 17.835 19.000 0.086 0.000 0.832 66 A HN 1.064 nan 8.150 nan 0.000 0.443 67 A N -0.224 122.669 122.820 0.121 0.000 1.883 67 A HA -0.221 4.100 4.320 0.003 0.000 0.217 67 A C 2.290 179.918 177.584 0.073 0.000 1.186 67 A CA 2.019 54.194 52.037 0.230 0.000 0.624 67 A CB -0.635 18.508 19.000 0.239 0.000 0.822 67 A HN 0.588 nan 8.150 nan 0.000 0.444 68 R N -0.846 119.617 120.500 -0.063 0.000 2.096 68 R HA -0.244 4.097 4.340 0.003 0.000 0.240 68 R C 2.019 178.320 176.300 0.002 0.000 1.139 68 R CA 2.301 58.331 56.100 -0.118 0.000 0.952 68 R CB -0.621 29.552 30.300 -0.211 0.000 0.854 68 R HN 0.796 nan 8.270 nan 0.000 0.436 69 H N -0.708 118.399 119.070 0.062 0.000 2.326 69 H HA -0.010 4.548 4.556 0.003 0.000 0.301 69 H C 2.133 177.547 175.328 0.143 0.000 1.081 69 H CA 0.907 57.003 56.048 0.081 0.000 1.334 69 H CB -0.017 29.789 29.762 0.073 0.000 1.385 69 H HN 0.456 nan 8.280 nan 0.000 0.504 70 A N 1.199 124.229 122.820 0.349 0.000 1.978 70 A HA -0.161 4.160 4.320 0.003 0.000 0.220 70 A C 2.493 180.392 177.584 0.525 0.000 1.170 70 A CA 1.391 53.705 52.037 0.461 0.000 0.636 70 A CB -0.821 18.499 19.000 0.534 0.000 0.810 70 A HN 0.489 nan 8.150 nan 0.000 0.448 71 A N -0.048 122.945 122.820 0.288 0.000 1.873 71 A HA -0.000 4.321 4.320 0.003 0.000 0.215 71 A C 2.134 179.755 177.584 0.062 0.000 1.186 71 A CA 1.427 53.495 52.037 0.053 0.000 0.616 71 A CB -0.615 18.148 19.000 -0.394 0.000 0.823 71 A HN 0.477 nan 8.150 nan 0.000 0.442 72 L N -0.553 120.718 121.223 0.080 0.000 2.046 72 L HA -0.103 4.239 4.340 0.003 0.000 0.208 72 L C 2.808 179.750 176.870 0.120 0.000 1.077 72 L CA 1.085 55.971 54.840 0.076 0.000 0.747 72 L CB -0.971 41.143 42.059 0.092 0.000 0.896 72 L HN 0.467 nan 8.230 nan 0.000 0.432 73 G N -0.170 108.749 108.800 0.199 0.000 2.422 73 G HA2 -0.235 3.727 3.960 0.003 0.000 0.218 73 G HA3 -0.235 3.727 3.960 0.003 0.000 0.218 73 G C 1.803 176.883 174.900 0.300 0.000 1.146 73 G CA 0.862 46.114 45.100 0.253 0.000 0.769 73 G HN 0.461 nan 8.290 nan 0.000 0.547 74 A N 1.370 124.347 122.820 0.262 0.000 1.865 74 A HA 0.195 4.517 4.320 0.003 0.000 0.217 74 A C 2.857 180.429 177.584 -0.021 0.000 1.191 74 A CA 2.488 54.472 52.037 -0.087 0.000 0.623 74 A CB -0.977 17.791 19.000 -0.387 0.000 0.826 74 A HN 0.869 nan 8.150 nan 0.000 0.444 75 A N -0.381 122.442 122.820 0.005 0.000 1.940 75 A HA 0.132 4.454 4.320 0.003 0.000 0.219 75 A C 2.471 180.082 177.584 0.046 0.000 1.176 75 A CA 2.232 54.273 52.037 0.008 0.000 0.631 75 A CB -0.918 18.083 19.000 0.002 0.000 0.814 75 A HN 1.066 nan 8.150 nan 0.000 0.446 76 A N -0.603 122.262 122.820 0.076 0.000 1.872 76 A HA 0.017 4.339 4.320 0.003 0.000 0.214 76 A C 2.083 179.730 177.584 0.104 0.000 1.187 76 A CA 1.571 53.658 52.037 0.083 0.000 0.614 76 A CB -0.504 18.548 19.000 0.087 0.000 0.826 76 A HN 0.524 nan 8.150 nan 0.000 0.442 77 I N -1.010 119.649 120.570 0.147 0.000 2.286 77 I HA -0.148 4.024 4.170 0.003 0.000 0.245 77 I C 2.128 178.348 176.117 0.172 0.000 1.104 77 I CA 1.312 62.718 61.300 0.176 0.000 1.397 77 I CB -0.227 37.932 38.000 0.266 0.000 1.072 77 I HN 0.179 nan 8.210 nan 0.000 0.417 78 M N 0.159 119.844 119.600 0.143 0.000 2.296 78 M HA -0.013 4.469 4.480 0.003 0.000 0.265 78 M C 2.261 178.633 176.300 0.121 0.000 1.064 78 M CA 1.292 56.676 55.300 0.140 0.000 1.109 78 M CB -2.079 30.558 32.600 0.063 0.000 1.396 78 M HN 0.369 nan 8.290 nan 0.000 0.430 79 G N -0.278 108.578 108.800 0.093 0.000 2.448 79 G HA2 -0.230 3.731 3.960 0.003 0.000 0.219 79 G HA3 -0.230 3.731 3.960 0.003 0.000 0.219 79 G C 1.616 176.571 174.900 0.092 0.000 1.127 79 G CA 0.942 46.088 45.100 0.077 0.000 0.766 79 G HN 0.489 nan 8.290 nan 0.000 0.552 80 M N -0.054 119.612 119.600 0.110 0.000 2.412 80 M HA 0.159 4.641 4.480 0.003 0.000 0.263 80 M C 2.178 178.574 176.300 0.161 0.000 1.122 80 M CA 0.981 56.346 55.300 0.109 0.000 1.179 80 M CB 0.029 32.680 32.600 0.085 0.000 1.335 80 M HN 0.046 nan 8.290 nan 0.000 0.465 81 N N 1.688 120.521 118.700 0.221 0.000 2.166 81 N HA -0.131 4.610 4.740 0.003 0.000 0.186 81 N C 1.181 176.920 175.510 0.381 0.000 1.019 81 N CA 1.436 54.711 53.050 0.374 0.000 0.856 81 N CB -0.658 38.095 38.487 0.444 0.000 0.993 81 N HN 0.449 nan 8.380 nan 0.000 0.426 82 N N -0.038 118.809 118.700 0.246 0.000 2.364 82 N HA -0.059 4.683 4.740 0.003 0.000 0.183 82 N C 1.506 177.098 175.510 0.137 0.000 1.022 82 N CA 0.376 53.537 53.050 0.185 0.000 0.883 82 N CB -0.040 38.518 38.487 0.119 0.000 0.965 82 N HN 0.116 nan 8.380 nan 0.000 0.438 83 V N 0.215 120.208 119.914 0.132 0.000 2.426 83 V HA -0.070 4.051 4.120 0.003 0.000 0.242 83 V C 1.860 177.980 176.094 0.044 0.000 1.036 83 V CA 0.725 63.076 62.300 0.085 0.000 1.044 83 V CB -0.487 31.387 31.823 0.084 0.000 0.688 83 V HN 0.098 nan 8.190 nan 0.000 0.462 84 F N 0.417 120.323 119.950 -0.073 0.000 2.051 84 F HA -0.211 4.317 4.527 0.002 0.000 0.296 84 F C 2.304 177.937 175.800 -0.279 0.000 1.122 84 F CA 1.899 59.770 58.000 -0.214 0.000 1.201 84 F CB -0.521 38.270 39.000 -0.348 0.000 0.978 84 F HN 0.163 nan 8.300 nan 0.000 0.472 85 Y N 0.400 120.688 120.300 -0.021 0.000 2.181 85 Y HA -0.195 4.357 4.550 0.004 0.000 0.288 85 Y C 2.793 178.500 175.900 -0.322 0.000 1.146 85 Y CA 1.977 59.962 58.100 -0.191 0.000 1.164 85 Y CB -0.964 37.502 38.460 0.010 0.000 0.982 85 Y HN 0.043 nan 8.280 nan 0.000 0.515 86 R N 0.167 120.632 120.500 -0.059 0.000 2.083 86 R HA -0.154 4.188 4.340 0.003 0.000 0.237 86 R C 2.535 178.562 176.300 -0.454 0.000 1.137 86 R CA 1.656 57.613 56.100 -0.238 0.000 0.951 86 R CB -0.911 29.292 30.300 -0.162 0.000 0.851 86 R HN 0.440 nan 8.270 nan 0.000 0.434 87 G N 0.369 109.007 108.800 -0.270 0.000 2.446 87 G HA2 -0.308 3.653 3.960 0.003 0.000 0.217 87 G HA3 -0.308 3.653 3.960 0.003 0.000 0.217 87 G C 1.547 176.279 174.900 -0.280 0.000 1.168 87 G CA 0.753 45.746 45.100 -0.177 0.000 0.771 87 G HN 0.327 nan 8.290 nan 0.000 0.551 88 R N 0.206 120.404 120.500 -0.503 0.000 2.115 88 R HA -0.025 4.317 4.340 0.003 0.000 0.230 88 R C 2.736 178.853 176.300 -0.305 0.000 1.111 88 R CA 1.216 57.035 56.100 -0.469 0.000 0.976 88 R CB -0.506 29.379 30.300 -0.691 0.000 0.870 88 R HN 0.350 nan 8.270 nan 0.000 0.445 89 G N -0.555 108.000 108.800 -0.409 0.000 2.471 89 G HA2 -0.195 3.767 3.960 0.003 0.000 0.219 89 G HA3 -0.195 3.767 3.960 0.003 0.000 0.219 89 G C 0.891 175.782 174.900 -0.015 0.000 1.125 89 G CA 0.198 45.108 45.100 -0.317 0.000 0.775 89 G HN 0.231 nan 8.290 nan 0.000 0.548 90 F N 0.303 120.261 119.950 0.013 0.000 2.615 90 F HA 0.324 4.853 4.527 0.002 0.000 0.297 90 F C 1.986 177.787 175.800 0.001 0.000 1.124 90 F CA -0.183 57.828 58.000 0.018 0.000 1.451 90 F CB 0.004 38.998 39.000 -0.009 0.000 1.103 90 F HN 0.014 nan 8.300 nan 0.000 0.569 91 L N -0.012 121.295 121.223 0.141 0.000 2.672 91 L HA 0.066 4.408 4.340 0.003 0.000 0.236 91 L C 0.508 177.456 176.870 0.130 0.000 1.186 91 L CA 0.304 55.214 54.840 0.117 0.000 0.977 91 L CB -0.947 41.148 42.059 0.060 0.000 1.203 91 L HN 0.223 nan 8.230 nan 0.000 0.448 92 E N -0.301 119.967 120.200 0.113 0.000 3.562 92 E HA -0.331 4.020 4.350 0.003 0.000 0.298 92 E C 1.318 177.959 176.600 0.069 0.000 0.830 92 E CA 0.508 56.963 56.400 0.091 0.000 1.013 92 E CB -1.165 28.584 29.700 0.081 0.000 1.510 92 E HN 0.770 nan 8.360 nan 0.000 0.463 93 G N -0.503 108.337 108.800 0.067 0.000 2.238 93 G HA2 -0.355 3.607 3.960 0.003 0.000 0.217 93 G HA3 -0.355 3.607 3.960 0.003 0.000 0.217 93 G C 0.718 175.652 174.900 0.057 0.000 0.996 93 G CA 0.282 45.410 45.100 0.047 0.000 0.632 93 G HN 0.222 nan 8.290 nan 0.000 0.503 94 R N -0.772 119.774 120.500 0.077 0.000 2.228 94 R HA -0.165 4.177 4.340 0.003 0.000 0.259 94 R C 1.507 177.690 176.300 -0.194 0.000 1.183 94 R CA 2.077 58.160 56.100 -0.029 0.000 1.002 94 R CB -0.309 30.001 30.300 0.017 0.000 0.879 94 R HN 0.591 nan 8.270 nan 0.000 0.467 95 Y N -0.996 119.287 120.300 -0.027 0.000 2.531 95 Y HA 0.118 4.669 4.550 0.001 0.000 0.249 95 Y C 1.066 176.961 175.900 -0.009 0.000 1.168 95 Y CA -0.457 57.630 58.100 -0.022 0.000 1.226 95 Y CB 0.409 38.842 38.460 -0.046 0.000 1.177 95 Y HN -0.085 nan 8.280 nan 0.000 0.527 96 D N 0.614 121.066 120.400 0.087 0.000 2.218 96 D HA -0.172 4.470 4.640 0.003 0.000 0.204 96 D C 1.590 177.927 176.300 0.061 0.000 0.976 96 D CA 1.591 55.633 54.000 0.069 0.000 0.853 96 D CB -0.155 40.670 40.800 0.041 0.000 0.939 96 D HN 0.539 nan 8.370 nan 0.000 0.481 97 D N -0.213 120.204 120.400 0.028 0.000 2.371 97 D HA -0.113 4.529 4.640 0.003 0.000 0.221 97 D C 0.546 176.866 176.300 0.034 0.000 0.986 97 D CA 0.149 54.159 54.000 0.017 0.000 0.899 97 D CB 0.131 40.922 40.800 -0.017 0.000 0.902 97 D HN 0.117 nan 8.370 nan 0.000 0.530 98 L N 1.001 122.263 121.223 0.066 0.000 2.357 98 L HA 0.350 4.692 4.340 0.003 0.000 0.273 98 L C 0.862 177.788 176.870 0.093 0.000 1.080 98 L CA -0.614 54.275 54.840 0.082 0.000 0.803 98 L CB 0.869 43.002 42.059 0.124 0.000 1.174 98 L HN -0.190 nan 8.230 nan 0.000 0.443 99 R N 2.713 123.250 120.500 0.061 0.000 2.267 99 R HA 0.180 4.522 4.340 0.003 0.000 0.319 99 R C -1.166 175.144 176.300 0.017 0.000 1.067 99 R CA -1.275 54.848 56.100 0.038 0.000 0.936 99 R CB 0.515 30.825 30.300 0.018 0.000 1.006 99 R HN 0.436 nan 8.270 nan 0.000 0.452 100 P HA -0.103 nan 4.420 nan 0.000 0.215 100 P C 0.503 177.683 177.300 -0.201 0.000 1.157 100 P CA 1.341 64.310 63.100 -0.218 0.000 0.868 100 P CB 0.266 31.705 31.700 -0.436 0.000 0.788 101 G N -1.397 107.325 108.800 -0.129 0.000 2.176 101 G HA2 -0.239 3.722 3.960 0.003 0.000 0.252 101 G HA3 -0.239 3.722 3.960 0.003 0.000 0.252 101 G C -0.167 174.661 174.900 -0.121 0.000 1.024 101 G CA -0.229 44.815 45.100 -0.093 0.000 0.755 101 G HN 0.297 nan 8.290 nan 0.000 0.507 102 L N -0.046 121.074 121.223 -0.171 0.000 2.272 102 L HA 0.563 4.904 4.340 0.003 0.000 0.289 102 L C 0.917 177.742 176.870 -0.074 0.000 1.032 102 L CA -1.209 53.536 54.840 -0.158 0.000 0.810 102 L CB 1.204 43.099 42.059 -0.272 0.000 1.205 102 L HN 0.015 nan 8.230 nan 0.000 0.422 103 R N 4.339 124.814 120.500 -0.043 0.000 2.442 103 R HA 0.274 4.615 4.340 0.003 0.000 0.291 103 R C 0.273 176.580 176.300 0.010 0.000 1.069 103 R CA 0.469 56.562 56.100 -0.013 0.000 1.022 103 R CB 0.421 30.717 30.300 -0.008 0.000 0.976 103 R HN 0.654 nan 8.270 nan 0.000 0.443 104 M N 0.718 120.335 119.600 0.028 0.000 4.307 104 M HA 0.279 4.760 4.480 0.003 0.000 0.538 104 M C -0.411 175.920 176.300 0.051 0.000 1.979 104 M CA -0.484 54.855 55.300 0.064 0.000 0.596 104 M CB 0.709 33.372 32.600 0.104 0.000 1.471 104 M HN 0.207 nan 8.290 nan 0.000 0.585 105 N N 1.982 120.694 118.700 0.020 0.000 2.192 105 N HA -0.144 4.598 4.740 0.003 0.000 0.188 105 N C 1.626 177.110 175.510 -0.044 0.000 1.013 105 N CA 1.545 54.592 53.050 -0.006 0.000 0.863 105 N CB -0.064 38.416 38.487 -0.011 0.000 0.990 105 N HN 0.691 nan 8.380 nan 0.000 0.430 106 I N 1.065 121.607 120.570 -0.047 0.000 2.335 106 I HA -0.218 3.953 4.170 0.003 0.000 0.251 106 I C 1.703 177.600 176.117 -0.367 0.000 1.129 106 I CA 1.040 62.241 61.300 -0.165 0.000 1.402 106 I CB 0.023 37.976 38.000 -0.078 0.000 1.069 106 I HN 0.025 nan 8.210 nan 0.000 0.424 107 I N 0.689 121.180 120.570 -0.132 0.000 2.493 107 I HA -0.205 3.966 4.170 0.003 0.000 0.254 107 I C 2.647 178.722 176.117 -0.071 0.000 1.160 107 I CA 0.986 62.263 61.300 -0.038 0.000 1.445 107 I CB -0.568 37.579 38.000 0.245 0.000 1.086 107 I HN 0.289 nan 8.210 nan 0.000 0.433 108 A N 0.557 123.339 122.820 -0.064 0.000 1.855 108 A HA -0.107 4.215 4.320 0.003 0.000 0.213 108 A C 1.207 178.740 177.584 -0.086 0.000 1.195 108 A CA 1.356 53.365 52.037 -0.045 0.000 0.610 108 A CB -0.273 18.712 19.000 -0.025 0.000 0.837 108 A HN 0.443 nan 8.150 nan 0.000 0.444 109 N N -0.599 118.027 118.700 -0.124 0.000 2.664 109 N HA 0.295 5.036 4.740 0.003 0.000 0.257 109 N C -2.502 172.894 175.510 -0.189 0.000 1.108 109 N CA -1.678 51.298 53.050 -0.124 0.000 0.822 109 N CB 1.652 40.098 38.487 -0.069 0.000 1.199 109 N HN 0.011 nan 8.380 nan 0.000 0.529 110 P HA 0.189 nan 4.420 nan 0.000 0.253 110 P C 0.628 177.865 177.300 -0.105 0.000 1.260 110 P CA 0.395 63.276 63.100 -0.364 0.000 0.800 110 P CB 0.035 31.315 31.700 -0.699 0.000 1.162 111 G N -0.186 108.577 108.800 -0.063 0.000 2.166 111 G HA2 -0.265 3.696 3.960 0.003 0.000 0.260 111 G HA3 -0.265 3.696 3.960 0.003 0.000 0.260 111 G C -0.018 174.901 174.900 0.032 0.000 0.986 111 G CA 0.374 45.474 45.100 0.000 0.000 0.683 111 G HN 0.456 nan 8.290 nan 0.000 0.527 112 I N 0.332 120.916 120.570 0.022 0.000 3.006 112 I HA 0.546 4.718 4.170 0.003 0.000 0.306 112 I C -2.135 173.983 176.117 0.002 0.000 1.250 112 I CA -2.707 58.624 61.300 0.052 0.000 0.996 112 I CB 2.122 40.211 38.000 0.149 0.000 1.261 112 I HN -0.106 nan 8.210 nan 0.000 0.442 113 P HA -0.011 nan 4.420 nan 0.000 0.257 113 P C 0.115 177.369 177.300 -0.076 0.000 1.162 113 P CA 0.292 63.370 63.100 -0.037 0.000 0.762 113 P CB 0.399 32.080 31.700 -0.032 0.000 0.753 114 K N 3.344 123.713 120.400 -0.052 0.000 2.052 114 K HA -0.255 4.066 4.320 0.003 0.000 0.215 114 K C 2.109 178.675 176.600 -0.057 0.000 1.053 114 K CA 2.301 58.569 56.287 -0.031 0.000 0.934 114 K CB -0.601 31.894 32.500 -0.008 0.000 0.717 114 K HN 0.525 nan 8.250 nan 0.000 0.450 115 A N 1.495 124.261 122.820 -0.091 0.000 2.032 115 A HA -0.225 4.096 4.320 0.003 0.000 0.221 115 A C 1.705 179.123 177.584 -0.278 0.000 1.165 115 A CA 1.885 53.844 52.037 -0.130 0.000 0.645 115 A CB -0.479 18.456 19.000 -0.107 0.000 0.807 115 A HN 0.287 nan 8.150 nan 0.000 0.453 116 N N -1.082 117.372 118.700 -0.410 0.000 2.109 116 N HA -0.071 4.670 4.740 0.003 0.000 0.188 116 N C 1.366 176.063 175.510 -1.356 0.000 1.034 116 N CA 1.285 53.785 53.050 -0.917 0.000 0.846 116 N CB -0.662 37.286 38.487 -0.898 0.000 1.010 116 N HN 0.496 nan 8.380 nan 0.000 0.425 117 F N 2.628 122.033 119.950 -0.910 0.000 2.202 117 F HA -0.152 4.376 4.527 0.002 0.000 0.301 117 F C 2.009 177.571 175.800 -0.396 0.000 1.082 117 F CA 1.295 58.989 58.000 -0.510 0.000 1.313 117 F CB 0.127 39.014 39.000 -0.187 0.000 1.024 117 F HN 0.043 nan 8.300 nan 0.000 0.495 118 E N 0.097 120.136 120.200 -0.269 0.000 2.046 118 E HA -0.204 4.148 4.350 0.003 0.000 0.190 118 E C 2.251 178.619 176.600 -0.386 0.000 0.982 118 E CA 1.128 57.340 56.400 -0.313 0.000 0.800 118 E CB -1.057 28.666 29.700 0.038 0.000 0.756 118 E HN 0.428 nan 8.360 nan 0.000 0.449 119 L N 0.816 121.834 121.223 -0.343 0.000 2.042 119 L HA -0.164 4.177 4.340 0.003 0.000 0.210 119 L C 2.139 178.989 176.870 -0.032 0.000 1.076 119 L CA 1.645 56.367 54.840 -0.198 0.000 0.749 119 L CB -0.524 41.382 42.059 -0.254 0.000 0.893 119 L HN 0.142 nan 8.230 nan 0.000 0.432 120 W N -0.903 120.276 121.300 -0.202 0.000 2.388 120 W HA 0.014 4.675 4.660 0.002 0.000 0.294 120 W C 2.730 179.021 176.519 -0.381 0.000 1.212 120 W CA 0.897 58.091 57.345 -0.251 0.000 1.271 120 W CB -1.733 27.570 29.460 -0.260 0.000 1.126 120 W HN 0.169 nan 8.180 nan 0.000 0.535 121 S N 0.416 115.817 115.700 -0.498 0.000 2.402 121 S HA -0.146 4.325 4.470 0.003 0.000 0.229 121 S C 1.583 175.917 174.600 -0.443 0.000 1.021 121 S CA 1.144 58.931 58.200 -0.688 0.000 0.974 121 S CB -0.704 61.605 63.200 -1.485 0.000 0.800 121 S HN 0.202 nan 8.310 nan 0.000 0.484 122 F N 2.911 122.579 119.950 -0.470 0.000 2.075 122 F HA -0.122 4.407 4.527 0.003 0.000 0.297 122 F C 2.322 178.079 175.800 -0.071 0.000 1.113 122 F CA 1.133 59.046 58.000 -0.144 0.000 1.218 122 F CB -0.930 38.026 39.000 -0.074 0.000 0.984 122 F HN 0.170 nan 8.300 nan 0.000 0.472 123 A N 0.286 123.072 122.820 -0.057 0.000 1.859 123 A HA -0.205 4.116 4.320 0.003 0.000 0.217 123 A C 2.342 179.824 177.584 -0.170 0.000 1.198 123 A CA 2.616 54.589 52.037 -0.107 0.000 0.629 123 A CB -1.531 17.494 19.000 0.041 0.000 0.830 123 A HN 0.317 nan 8.150 nan 0.000 0.446 124 V N -0.058 119.780 119.914 -0.126 0.000 2.287 124 V HA -0.248 3.874 4.120 0.003 0.000 0.248 124 V C 2.790 178.821 176.094 -0.105 0.000 1.053 124 V CA 2.400 64.639 62.300 -0.101 0.000 1.027 124 V CB -0.932 30.842 31.823 -0.082 0.000 0.646 124 V HN 0.585 nan 8.190 nan 0.000 0.447 125 S N 0.130 115.759 115.700 -0.118 0.000 2.402 125 S HA -0.235 4.236 4.470 0.003 0.000 0.233 125 S C 2.146 176.662 174.600 -0.141 0.000 1.030 125 S CA 1.479 59.634 58.200 -0.074 0.000 1.003 125 S CB -0.494 62.705 63.200 -0.002 0.000 0.813 125 S HN 0.680 nan 8.310 nan 0.000 0.477 126 A N 1.184 123.844 122.820 -0.266 0.000 1.898 126 A HA 0.019 4.341 4.320 0.003 0.000 0.216 126 A C 2.060 179.559 177.584 -0.142 0.000 1.181 126 A CA 1.030 52.911 52.037 -0.259 0.000 0.620 126 A CB -0.568 18.203 19.000 -0.380 0.000 0.819 126 A HN 0.479 nan 8.150 nan 0.000 0.442 127 I N 0.196 120.694 120.570 -0.120 0.000 2.202 127 I HA -0.231 3.940 4.170 0.003 0.000 0.242 127 I C 1.825 177.917 176.117 -0.042 0.000 1.091 127 I CA 1.160 62.416 61.300 -0.073 0.000 1.368 127 I CB -0.377 37.585 38.000 -0.064 0.000 1.058 127 I HN 0.267 nan 8.210 nan 0.000 0.410 128 N N 0.956 119.636 118.700 -0.032 0.000 2.396 128 N HA -0.035 4.706 4.740 0.003 0.000 0.180 128 N C 1.122 176.635 175.510 0.005 0.000 1.028 128 N CA 1.210 54.258 53.050 -0.002 0.000 0.893 128 N CB -0.144 38.353 38.487 0.017 0.000 0.967 128 N HN 0.456 nan 8.380 nan 0.000 0.440 129 G N 0.858 109.648 108.800 -0.016 0.000 2.401 129 G HA2 -0.237 3.725 3.960 0.003 0.000 0.283 129 G HA3 -0.237 3.725 3.960 0.003 0.000 0.283 129 G C -0.334 174.572 174.900 0.009 0.000 1.117 129 G CA 0.090 45.186 45.100 -0.006 0.000 1.051 129 G HN 0.482 nan 8.290 nan 0.000 0.510 130 C N 1.932 121.232 119.300 -0.000 0.000 2.335 130 C HA 0.726 5.187 4.460 0.003 0.000 0.318 130 C C 1.934 176.917 174.990 -0.012 0.000 1.150 130 C CA 0.400 59.424 59.018 0.009 0.000 1.466 130 C CB -0.020 27.759 27.740 0.065 0.000 2.024 130 C HN 1.124 nan 8.230 nan 0.000 0.429 131 S N 2.981 118.637 115.700 -0.073 0.000 2.419 131 S HA -0.175 4.297 4.470 0.003 0.000 0.233 131 S C 1.600 176.125 174.600 -0.126 0.000 1.016 131 S CA 1.183 59.317 58.200 -0.110 0.000 0.974 131 S CB -0.483 62.617 63.200 -0.168 0.000 0.786 131 S HN 0.919 nan 8.310 nan 0.000 0.492 132 H N 0.835 119.876 119.070 -0.048 0.000 2.321 132 H HA -0.013 4.545 4.556 0.003 0.000 0.300 132 H C 2.371 177.653 175.328 -0.076 0.000 1.087 132 H CA 1.455 57.467 56.048 -0.060 0.000 1.319 132 H CB -0.627 29.103 29.762 -0.053 0.000 1.379 132 H HN 0.488 nan 8.280 nan 0.000 0.501 133 C N 0.218 119.573 119.300 0.092 0.000 2.475 133 C HA -0.032 4.430 4.460 0.003 0.000 0.279 133 C C 2.924 178.038 174.990 0.207 0.000 1.322 133 C CA -0.034 59.028 59.018 0.072 0.000 1.734 133 C CB -0.995 26.866 27.740 0.202 0.000 2.005 133 C HN 0.361 nan 8.230 nan 0.000 0.495 134 L N 0.981 122.295 121.223 0.153 0.000 2.046 134 L HA -0.100 4.242 4.340 0.003 0.000 0.208 134 L C 2.470 179.518 176.870 0.296 0.000 1.077 134 L CA 1.950 56.895 54.840 0.176 0.000 0.747 134 L CB -0.465 41.584 42.059 -0.016 0.000 0.896 134 L HN 0.190 nan 8.230 nan 0.000 0.432 135 V N -0.367 119.636 119.914 0.148 0.000 2.307 135 V HA -0.231 3.890 4.120 0.003 0.000 0.245 135 V C 2.737 178.900 176.094 0.114 0.000 1.045 135 V CA 1.475 63.850 62.300 0.125 0.000 1.024 135 V CB -1.329 30.509 31.823 0.025 0.000 0.651 135 V HN 0.569 nan 8.190 nan 0.000 0.449 136 A N -0.194 122.632 122.820 0.009 0.000 1.883 136 A HA -0.221 4.100 4.320 0.003 0.000 0.217 136 A C 2.102 179.658 177.584 -0.046 0.000 1.186 136 A CA 2.083 54.062 52.037 -0.097 0.000 0.624 136 A CB -0.830 17.968 19.000 -0.336 0.000 0.822 136 A HN 0.491 nan 8.150 nan 0.000 0.444 137 F N -0.313 119.711 119.950 0.124 0.000 2.146 137 F HA -0.132 4.396 4.527 0.002 0.000 0.298 137 F C 2.543 178.392 175.800 0.082 0.000 1.096 137 F CA 1.341 59.414 58.000 0.122 0.000 1.275 137 F CB -0.036 39.075 39.000 0.185 0.000 1.008 137 F HN 0.251 nan 8.300 nan 0.000 0.480 138 E N 0.044 120.439 120.200 0.325 0.000 2.204 138 E HA -0.280 4.072 4.350 0.003 0.000 0.195 138 E C 1.832 178.476 176.600 0.073 0.000 0.990 138 E CA 1.388 57.847 56.400 0.097 0.000 0.821 138 E CB -0.279 29.547 29.700 0.210 0.000 0.750 138 E HN 0.535 nan 8.360 nan 0.000 0.477 139 H N -0.224 118.868 119.070 0.037 0.000 2.343 139 H HA 0.038 4.595 4.556 0.003 0.000 0.303 139 H C 1.859 177.186 175.328 -0.002 0.000 1.068 139 H CA 2.387 58.437 56.048 0.004 0.000 1.359 139 H CB -0.205 29.552 29.762 -0.009 0.000 1.402 139 H HN 0.029 nan 8.280 nan 0.000 0.515 140 T N 1.282 115.807 114.554 -0.049 0.000 2.788 140 T HA -0.107 4.244 4.350 0.003 0.000 0.268 140 T C 2.232 176.880 174.700 -0.088 0.000 1.044 140 T CA 1.354 63.405 62.100 -0.081 0.000 1.139 140 T CB -0.299 68.599 68.868 0.049 0.000 0.867 140 T HN 0.223 nan 8.240 nan 0.000 0.454 141 L N 0.314 121.506 121.223 -0.053 0.000 2.017 141 L HA -0.109 4.233 4.340 0.003 0.000 0.208 141 L C 2.939 179.738 176.870 -0.118 0.000 1.073 141 L CA 1.484 56.270 54.840 -0.090 0.000 0.745 141 L CB -0.457 41.519 42.059 -0.138 0.000 0.894 141 L HN 0.167 nan 8.230 nan 0.000 0.432 142 R N -0.899 119.517 120.500 -0.140 0.000 2.092 142 R HA -0.105 4.237 4.340 0.003 0.000 0.231 142 R C 2.270 178.479 176.300 -0.151 0.000 1.119 142 R CA 1.681 57.701 56.100 -0.133 0.000 0.970 142 R CB -0.497 29.733 30.300 -0.117 0.000 0.864 142 R HN 0.288 nan 8.270 nan 0.000 0.440 143 T N 0.492 114.909 114.554 -0.228 0.000 2.833 143 T HA -0.060 4.292 4.350 0.003 0.000 0.269 143 T C 1.597 176.227 174.700 -0.117 0.000 1.054 143 T CA 1.079 63.056 62.100 -0.204 0.000 1.135 143 T CB 0.083 68.780 68.868 -0.285 0.000 0.869 143 T HN 0.025 nan 8.240 nan 0.000 0.466 144 V N 0.159 120.012 119.914 -0.101 0.000 3.649 144 V HA 0.367 4.489 4.120 0.003 0.000 0.275 144 V C 1.769 177.826 176.094 -0.062 0.000 1.281 144 V CA 0.546 62.805 62.300 -0.068 0.000 1.143 144 V CB -0.612 31.178 31.823 -0.056 0.000 0.892 144 V HN 0.622 nan 8.190 nan 0.000 0.441 145 G N 0.266 109.024 108.800 -0.070 0.000 2.131 145 G HA2 -0.198 3.764 3.960 0.003 0.000 0.223 145 G HA3 -0.198 3.764 3.960 0.003 0.000 0.223 145 G C 0.060 174.925 174.900 -0.058 0.000 0.990 145 G CA -0.029 45.036 45.100 -0.058 0.000 0.671 145 G HN 0.361 nan 8.290 nan 0.000 0.521 146 V N 1.456 121.327 119.914 -0.073 0.000 2.530 146 V HA 0.353 4.474 4.120 0.003 0.000 0.282 146 V C 0.600 176.651 176.094 -0.073 0.000 1.048 146 V CA -0.306 61.949 62.300 -0.076 0.000 0.997 146 V CB 1.082 32.844 31.823 -0.102 0.000 0.987 146 V HN 0.397 nan 8.190 nan 0.000 0.477 147 D N 3.791 124.157 120.400 -0.056 0.000 2.399 147 D HA 0.173 4.814 4.640 0.003 0.000 0.241 147 D C 1.094 177.364 176.300 -0.050 0.000 1.133 147 D CA -0.264 53.708 54.000 -0.046 0.000 0.890 147 D CB 0.668 41.450 40.800 -0.030 0.000 1.201 147 D HN 0.354 nan 8.370 nan 0.000 0.432 148 R N 1.016 121.489 120.500 -0.045 0.000 2.127 148 R HA -0.152 4.190 4.340 0.003 0.000 0.238 148 R C 1.506 177.806 176.300 -0.000 0.000 1.134 148 R CA 1.034 57.110 56.100 -0.040 0.000 0.975 148 R CB -0.045 30.223 30.300 -0.053 0.000 0.865 148 R HN 0.570 nan 8.270 nan 0.000 0.447 149 E N 0.321 120.522 120.200 0.001 0.000 2.106 149 E HA -0.162 4.189 4.350 0.003 0.000 0.192 149 E C 1.984 178.636 176.600 0.086 0.000 0.984 149 E CA 1.273 57.702 56.400 0.048 0.000 0.806 149 E CB -0.106 29.605 29.700 0.019 0.000 0.750 149 E HN 0.362 nan 8.360 nan 0.000 0.458 150 A N 1.432 124.268 122.820 0.026 0.000 1.929 150 A HA -0.069 4.253 4.320 0.003 0.000 0.216 150 A C 2.254 179.832 177.584 -0.009 0.000 1.176 150 A CA 0.645 52.686 52.037 0.008 0.000 0.628 150 A CB -0.499 18.487 19.000 -0.023 0.000 0.816 150 A HN 0.101 nan 8.150 nan 0.000 0.444 151 I N -1.843 118.694 120.570 -0.055 0.000 2.226 151 I HA -0.218 3.954 4.170 0.003 0.000 0.245 151 I C 2.314 178.440 176.117 0.014 0.000 1.100 151 I CA 1.362 62.549 61.300 -0.189 0.000 1.374 151 I CB -0.308 37.510 38.000 -0.304 0.000 1.057 151 I HN 0.407 nan 8.210 nan 0.000 0.413 152 F N 1.977 121.906 119.950 -0.035 0.000 2.134 152 F HA -0.246 4.282 4.527 0.002 0.000 0.299 152 F C 2.431 178.265 175.800 0.057 0.000 1.097 152 F CA 1.958 59.984 58.000 0.043 0.000 1.264 152 F CB -0.257 38.752 39.000 0.016 0.000 1.001 152 F HN -0.000 nan 8.300 nan 0.000 0.479 153 E N 0.375 120.615 120.200 0.067 0.000 2.058 153 E HA -0.193 4.159 4.350 0.003 0.000 0.194 153 E C 2.254 178.822 176.600 -0.053 0.000 0.997 153 E CA 1.616 57.995 56.400 -0.036 0.000 0.801 153 E CB -0.599 29.108 29.700 0.010 0.000 0.746 153 E HN 0.368 nan 8.360 nan 0.000 0.450 154 A N 0.401 123.241 122.820 0.033 0.000 1.940 154 A HA -0.177 4.145 4.320 0.003 0.000 0.219 154 A C 2.169 179.814 177.584 0.102 0.000 1.176 154 A CA 1.618 53.715 52.037 0.100 0.000 0.631 154 A CB -0.809 18.318 19.000 0.212 0.000 0.814 154 A HN 0.397 nan 8.150 nan 0.000 0.446 155 L N -0.235 121.076 121.223 0.147 0.000 2.046 155 L HA -0.121 4.221 4.340 0.003 0.000 0.208 155 L C 2.131 178.911 176.870 -0.150 0.000 1.077 155 L CA 2.305 57.163 54.840 0.030 0.000 0.747 155 L CB -0.677 41.416 42.059 0.056 0.000 0.896 155 L HN 0.357 nan 8.230 nan 0.000 0.432 156 K N -0.484 119.756 120.400 -0.266 0.000 2.057 156 K HA -0.077 4.244 4.320 0.003 0.000 0.207 156 K C 2.108 178.608 176.600 -0.167 0.000 1.049 156 K CA 1.344 57.467 56.287 -0.273 0.000 0.931 156 K CB -0.414 31.888 32.500 -0.329 0.000 0.714 156 K HN 0.480 nan 8.250 nan 0.000 0.440 157 A N 1.450 124.187 122.820 -0.139 0.000 1.933 157 A HA -0.137 4.185 4.320 0.003 0.000 0.218 157 A C 2.351 179.868 177.584 -0.112 0.000 1.175 157 A CA 1.884 53.843 52.037 -0.130 0.000 0.628 157 A CB -0.691 18.233 19.000 -0.128 0.000 0.814 157 A HN 0.343 nan 8.150 nan 0.000 0.444 158 A N -0.233 122.530 122.820 -0.096 0.000 1.898 158 A HA 0.189 4.510 4.320 0.003 0.000 0.216 158 A C 2.495 180.023 177.584 -0.093 0.000 1.181 158 A CA 2.046 54.026 52.037 -0.094 0.000 0.620 158 A CB -0.942 17.993 19.000 -0.108 0.000 0.819 158 A HN 1.002 nan 8.150 nan 0.000 0.442 159 A N -0.087 122.673 122.820 -0.100 0.000 1.872 159 A HA -0.007 4.315 4.320 0.003 0.000 0.214 159 A C 2.109 179.649 177.584 -0.074 0.000 1.187 159 A CA 1.361 53.346 52.037 -0.085 0.000 0.614 159 A CB -0.599 18.344 19.000 -0.094 0.000 0.826 159 A HN 0.470 nan 8.150 nan 0.000 0.442 160 I N -0.256 120.263 120.570 -0.085 0.000 2.163 160 I HA -0.240 3.931 4.170 0.003 0.000 0.243 160 I C 2.289 178.368 176.117 -0.063 0.000 1.085 160 I CA 1.291 62.547 61.300 -0.073 0.000 1.347 160 I CB -0.372 37.576 38.000 -0.087 0.000 1.044 160 I HN 0.140 nan 8.210 nan 0.000 0.408 161 V N 0.115 119.986 119.914 -0.073 0.000 2.594 161 V HA -0.261 3.861 4.120 0.003 0.000 0.253 161 V C 2.466 178.533 176.094 -0.045 0.000 1.069 161 V CA 2.003 64.266 62.300 -0.061 0.000 1.082 161 V CB -0.496 31.283 31.823 -0.074 0.000 0.680 161 V HN 0.383 nan 8.190 nan 0.000 0.469 162 S N 0.431 116.103 115.700 -0.046 0.000 2.371 162 S HA -0.072 4.399 4.470 0.003 0.000 0.224 162 S C 2.088 176.675 174.600 -0.022 0.000 1.029 162 S CA 1.232 59.412 58.200 -0.034 0.000 0.978 162 S CB -0.478 62.699 63.200 -0.038 0.000 0.833 162 S HN 0.681 nan 8.310 nan 0.000 0.466 163 G N 1.369 110.155 108.800 -0.023 0.000 2.402 163 G HA2 -0.130 3.832 3.960 0.003 0.000 0.216 163 G HA3 -0.130 3.832 3.960 0.003 0.000 0.216 163 G C 1.459 176.356 174.900 -0.006 0.000 1.162 163 G CA 0.848 45.942 45.100 -0.010 0.000 0.777 163 G HN 0.385 nan 8.290 nan 0.000 0.539 164 V N 1.782 121.686 119.914 -0.017 0.000 2.220 164 V HA -0.213 3.909 4.120 0.003 0.000 0.246 164 V C 3.379 179.469 176.094 -0.008 0.000 1.049 164 V CA 2.313 64.604 62.300 -0.015 0.000 1.003 164 V CB -1.100 30.709 31.823 -0.023 0.000 0.634 164 V HN 0.478 nan 8.190 nan 0.000 0.444 165 A N -0.558 122.256 122.820 -0.009 0.000 1.917 165 A HA -0.362 3.959 4.320 0.003 0.000 0.219 165 A C 2.171 179.758 177.584 0.005 0.000 1.182 165 A CA 2.598 54.633 52.037 -0.004 0.000 0.633 165 A CB -0.653 18.342 19.000 -0.008 0.000 0.819 165 A HN 0.605 nan 8.150 nan 0.000 0.448 166 Q N -0.295 119.510 119.800 0.008 0.000 2.119 166 Q HA 0.041 4.382 4.340 0.003 0.000 0.201 166 Q C 1.974 177.998 176.000 0.040 0.000 0.972 166 Q CA 2.065 57.880 55.803 0.020 0.000 0.847 166 Q CB -0.619 28.130 28.738 0.018 0.000 0.903 166 Q HN 0.552 nan 8.270 nan 0.000 0.433 167 A N 0.264 123.106 122.820 0.038 0.000 1.969 167 A HA -0.099 4.223 4.320 0.003 0.000 0.218 167 A C 1.973 179.581 177.584 0.039 0.000 1.169 167 A CA 1.127 53.198 52.037 0.057 0.000 0.635 167 A CB -0.584 18.426 19.000 0.018 0.000 0.810 167 A HN 0.456 nan 8.150 nan 0.000 0.445 168 L N -0.590 120.643 121.223 0.017 0.000 2.027 168 L HA -0.131 4.210 4.340 0.003 0.000 0.206 168 L C 2.960 179.845 176.870 0.025 0.000 1.074 168 L CA 2.058 56.905 54.840 0.010 0.000 0.745 168 L CB -1.410 40.651 42.059 0.003 0.000 0.898 168 L HN 0.445 nan 8.230 nan 0.000 0.433 169 A N -1.578 121.259 122.820 0.027 0.000 2.024 169 A HA -0.226 4.095 4.320 0.003 0.000 0.220 169 A C 2.266 179.877 177.584 0.044 0.000 1.164 169 A CA 2.052 54.106 52.037 0.029 0.000 0.643 169 A CB -0.815 18.199 19.000 0.023 0.000 0.806 169 A HN 0.421 nan 8.150 nan 0.000 0.451 170 T N -0.752 113.844 114.554 0.070 0.000 3.113 170 T HA 0.089 4.441 4.350 0.003 0.000 0.263 170 T C 1.390 176.164 174.700 0.124 0.000 1.143 170 T CA 0.617 62.780 62.100 0.104 0.000 1.090 170 T CB -0.630 68.346 68.868 0.180 0.000 0.922 170 T HN 0.452 nan 8.240 nan 0.000 0.521 171 I N 0.781 121.403 120.570 0.087 0.000 3.001 171 I HA 0.003 4.175 4.170 0.003 0.000 0.268 171 I C 1.039 177.189 176.117 0.055 0.000 1.267 171 I CA 0.589 61.932 61.300 0.071 0.000 1.472 171 I CB -0.046 37.972 38.000 0.032 0.000 1.089 171 I HN 0.083 nan 8.210 nan 0.000 0.468 172 E N 2.022 122.249 120.200 0.045 0.000 2.651 172 E HA 0.150 4.502 4.350 0.003 0.000 0.236 172 E C 0.116 176.734 176.600 0.031 0.000 1.422 172 E CA 0.050 56.469 56.400 0.031 0.000 1.534 172 E CB -0.268 29.446 29.700 0.023 0.000 1.381 172 E HN 0.309 nan 8.360 nan 0.000 0.435 173 A N 1.263 124.107 122.820 0.040 0.000 3.005 173 A HA 0.308 4.629 4.320 0.003 0.000 0.308 173 A C -0.230 177.380 177.584 0.042 0.000 1.173 173 A CA -0.624 51.434 52.037 0.035 0.000 0.796 173 A CB 0.081 19.101 19.000 0.032 0.000 1.325 173 A HN 0.346 nan 8.150 nan 0.000 0.467 174 L N 0.000 121.241 121.223 0.031 0.000 2.949 174 L HA 0.000 4.342 4.340 0.003 0.000 0.249 174 L CA 0.000 54.857 54.840 0.028 0.000 0.813 174 L CB 0.000 42.071 42.059 0.020 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502