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_A 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 ALSPS 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 0.000 176.150 176.117 0.056 0.000 1.063 3 I CA 0.000 61.362 61.300 0.104 0.000 1.566 3 I CB 0.000 38.094 38.000 0.157 0.000 1.214 4 E N 2.820 123.051 120.200 0.051 0.000 2.110 4 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 4 E C 1.716 178.326 176.600 0.016 0.000 0.988 4 E CA 1.738 58.155 56.400 0.029 0.000 0.804 4 E CB -0.064 29.652 29.700 0.027 0.000 0.745 4 E HN 0.536 nan 8.360 nan 0.000 0.458 5 K N 0.920 121.331 120.400 0.018 0.000 1.984 5 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 5 K C 2.140 178.743 176.600 0.004 0.000 1.046 5 K CA 0.468 56.761 56.287 0.009 0.000 0.934 5 K CB -0.885 31.621 32.500 0.011 0.000 0.717 5 K HN -0.009 nan 8.250 nan 0.000 0.438 6 L N 1.810 123.040 121.223 0.011 0.000 1.971 6 L HA -0.251 4.088 4.340 -0.000 0.000 0.215 6 L C 2.241 179.106 176.870 -0.009 0.000 1.072 6 L CA 1.964 56.806 54.840 0.003 0.000 0.758 6 L CB -0.583 41.483 42.059 0.012 0.000 0.889 6 L HN 0.213 nan 8.230 nan 0.000 0.433 7 K N -0.976 119.421 120.400 -0.004 0.000 2.020 7 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 7 K C 1.949 178.535 176.600 -0.023 0.000 1.050 7 K CA 1.821 58.099 56.287 -0.014 0.000 0.929 7 K CB -0.397 32.100 32.500 -0.005 0.000 0.714 7 K HN 0.453 nan 8.250 nan 0.000 0.443 8 A N 0.517 123.328 122.820 -0.016 0.000 2.019 8 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 8 A C 2.201 179.766 177.584 -0.031 0.000 1.164 8 A CA 1.750 53.775 52.037 -0.021 0.000 0.644 8 A CB -0.670 18.322 19.000 -0.012 0.000 0.805 8 A HN 0.507 nan 8.150 nan 0.000 0.449 9 A N -0.647 122.155 122.820 -0.029 0.000 2.167 9 A HA 0.336 4.656 4.320 -0.000 0.000 0.214 9 A C 1.007 178.557 177.584 -0.058 0.000 1.151 9 A CA -0.016 52.000 52.037 -0.035 0.000 0.735 9 A CB -0.439 18.548 19.000 -0.022 0.000 0.802 9 A HN 0.463 nan 8.150 nan 0.000 0.467 10 L N 0.321 121.503 121.223 -0.069 0.000 2.467 10 L HA 0.198 4.538 4.340 -0.000 0.000 0.270 10 L C -2.249 174.512 176.870 -0.182 0.000 1.205 10 L CA -1.792 52.983 54.840 -0.108 0.000 0.828 10 L CB 0.040 42.045 42.059 -0.090 0.000 1.101 10 L HN 0.047 nan 8.230 nan 0.000 0.479 11 P HA 0.097 nan 4.420 nan 0.000 0.274 11 P C 0.003 176.986 177.300 -0.528 0.000 1.231 11 P CA -0.378 62.358 63.100 -0.607 0.000 0.790 11 P CB 0.607 31.511 31.700 -1.328 0.000 0.951 12 E N 0.703 120.647 120.200 -0.427 0.000 2.209 12 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 12 E C 0.543 177.073 176.600 -0.116 0.000 0.993 12 E CA 1.245 57.532 56.400 -0.188 0.000 0.819 12 E CB -0.399 29.262 29.700 -0.065 0.000 0.745 12 E HN 0.619 nan 8.360 nan 0.000 0.477 13 Y N -2.140 118.158 120.300 -0.003 0.000 2.596 13 Y HA 0.580 5.130 4.550 0.000 0.000 0.316 13 Y C 0.574 176.471 175.900 -0.005 0.000 1.156 13 Y CA -0.249 57.849 58.100 -0.004 0.000 1.300 13 Y CB -0.035 38.423 38.460 -0.004 0.000 1.130 13 Y HN -0.098 nan 8.280 nan 0.000 0.518 14 A N -0.020 122.766 122.820 -0.057 0.000 2.579 14 A HA 0.277 4.597 4.320 -0.000 0.000 0.254 14 A C 1.234 178.792 177.584 -0.043 0.000 0.873 14 A CA -0.602 51.419 52.037 -0.027 0.000 1.106 14 A CB -0.007 18.949 19.000 -0.073 0.000 1.222 14 A HN 0.316 nan 8.150 nan 0.000 0.470 15 K N 0.460 120.841 120.400 -0.032 0.000 2.147 15 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 15 K C 0.809 177.398 176.600 -0.018 0.000 1.049 15 K CA 1.599 57.869 56.287 -0.029 0.000 0.936 15 K CB -0.007 32.482 32.500 -0.018 0.000 0.722 15 K HN 0.518 nan 8.250 nan 0.000 0.446 16 D N 1.100 121.496 120.400 -0.007 0.000 2.117 16 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 16 D C 1.959 178.250 176.300 -0.016 0.000 0.987 16 D CA 1.013 55.008 54.000 -0.007 0.000 0.829 16 D CB -0.004 40.797 40.800 0.000 0.000 0.961 16 D HN 0.079 nan 8.370 nan 0.000 0.460 17 I N 1.762 122.322 120.570 -0.017 0.000 2.163 17 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 17 I C 2.314 178.411 176.117 -0.033 0.000 1.085 17 I CA 1.206 62.490 61.300 -0.026 0.000 1.347 17 I CB -0.992 36.995 38.000 -0.022 0.000 1.044 17 I HN -0.003 nan 8.210 nan 0.000 0.408 18 K N 0.285 120.664 120.400 -0.035 0.000 2.044 18 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 18 K C 2.110 178.692 176.600 -0.029 0.000 1.049 18 K CA 1.108 57.374 56.287 -0.034 0.000 0.927 18 K CB -0.328 32.150 32.500 -0.037 0.000 0.713 18 K HN 0.224 nan 8.250 nan 0.000 0.443 19 L N 1.667 122.875 121.223 -0.025 0.000 2.141 19 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 19 L C 1.338 178.192 176.870 -0.027 0.000 1.094 19 L CA 1.846 56.674 54.840 -0.021 0.000 0.763 19 L CB -0.763 41.287 42.059 -0.015 0.000 0.908 19 L HN 0.273 nan 8.230 nan 0.000 0.437 20 N N -0.534 118.146 118.700 -0.033 0.000 2.171 20 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 20 N C 1.977 177.451 175.510 -0.060 0.000 1.021 20 N CA 0.693 53.716 53.050 -0.045 0.000 0.854 20 N CB 0.115 38.574 38.487 -0.047 0.000 0.994 20 N HN 0.270 nan 8.380 nan 0.000 0.426 21 L N 0.667 121.854 121.223 -0.059 0.000 1.990 21 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 21 L C 2.443 179.271 176.870 -0.070 0.000 1.072 21 L CA 1.375 56.170 54.840 -0.074 0.000 0.755 21 L CB -0.476 41.549 42.059 -0.057 0.000 0.889 21 L HN 0.193 nan 8.230 nan 0.000 0.432 22 S N -1.163 114.513 115.700 -0.041 0.000 2.365 22 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 22 S C 2.242 176.826 174.600 -0.027 0.000 1.039 22 S CA 1.996 60.183 58.200 -0.023 0.000 1.033 22 S CB -0.278 62.916 63.200 -0.010 0.000 0.887 22 S HN 0.641 nan 8.310 nan 0.000 0.447 23 S N 0.190 115.869 115.700 -0.034 0.000 2.371 23 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 23 S C 1.869 176.437 174.600 -0.054 0.000 1.029 23 S CA 0.844 59.025 58.200 -0.032 0.000 0.978 23 S CB -0.453 62.730 63.200 -0.028 0.000 0.833 23 S HN 0.505 nan 8.310 nan 0.000 0.466 24 I N 1.722 122.242 120.570 -0.083 0.000 2.226 24 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 24 I C 2.496 178.515 176.117 -0.164 0.000 1.100 24 I CA 1.696 62.922 61.300 -0.122 0.000 1.374 24 I CB -1.509 36.402 38.000 -0.149 0.000 1.057 24 I HN 0.342 nan 8.210 nan 0.000 0.413 25 T N 1.311 115.763 114.554 -0.171 0.000 2.867 25 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 25 T C 1.600 176.261 174.700 -0.064 0.000 1.057 25 T CA 1.008 62.984 62.100 -0.207 0.000 1.136 25 T CB -0.166 68.629 68.868 -0.122 0.000 0.874 25 T HN 0.512 nan 8.240 nan 0.000 0.466 26 R N 1.241 121.728 120.500 -0.022 0.000 2.466 26 R HA 0.316 4.656 4.340 -0.000 0.000 0.279 26 R C 0.768 177.075 176.300 0.011 0.000 0.976 26 R CA -0.203 55.911 56.100 0.024 0.000 1.081 26 R CB -0.029 30.291 30.300 0.033 0.000 1.215 26 R HN 0.309 nan 8.270 nan 0.000 0.546 27 S N 0.550 116.239 115.700 -0.018 0.000 2.634 27 S HA 0.167 4.637 4.470 -0.000 0.000 0.261 27 S C 0.712 175.318 174.600 0.009 0.000 1.271 27 S CA -0.117 58.077 58.200 -0.011 0.000 0.985 27 S CB 1.457 64.636 63.200 -0.034 0.000 0.968 27 S HN 0.352 nan 8.310 nan 0.000 0.568 28 S N -0.986 114.723 115.700 0.015 0.000 3.009 28 S HA 0.234 4.704 4.470 -0.000 0.000 0.254 28 S C 0.675 175.289 174.600 0.024 0.000 1.004 28 S CA -0.303 57.913 58.200 0.027 0.000 1.119 28 S CB -0.123 63.095 63.200 0.031 0.000 1.075 28 S HN 0.479 nan 8.310 nan 0.000 0.618 29 V N 1.313 121.238 119.914 0.018 0.000 2.649 29 V HA 0.277 4.397 4.120 -0.000 0.000 0.248 29 V C 0.799 176.905 176.094 0.020 0.000 1.054 29 V CA 1.033 63.345 62.300 0.021 0.000 1.073 29 V CB -0.348 31.490 31.823 0.026 0.000 0.699 29 V HN 0.529 nan 8.190 nan 0.000 0.463 30 L N -0.443 120.791 121.223 0.019 0.000 2.322 30 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 30 L C 0.021 176.922 176.870 0.053 0.000 1.012 30 L CA -0.906 53.951 54.840 0.029 0.000 0.815 30 L CB 1.222 43.295 42.059 0.023 0.000 1.295 30 L HN 0.055 nan 8.230 nan 0.000 0.438 31 D N 0.202 120.644 120.400 0.070 0.000 2.325 31 D HA -0.090 4.550 4.640 -0.000 0.000 0.237 31 D C 0.592 176.979 176.300 0.146 0.000 1.328 31 D CA 0.212 54.272 54.000 0.099 0.000 0.918 31 D CB 0.591 41.456 40.800 0.108 0.000 1.156 31 D HN 0.452 nan 8.370 nan 0.000 0.485 32 Q N 0.056 119.966 119.800 0.183 0.000 2.212 32 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 32 Q C 1.656 177.850 176.000 0.322 0.000 0.950 32 Q CA 1.299 57.270 55.803 0.282 0.000 0.863 32 Q CB 0.095 28.984 28.738 0.253 0.000 0.944 32 Q HN 0.569 nan 8.270 nan 0.000 0.465 33 E N -0.680 119.675 120.200 0.259 0.000 2.112 33 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 33 E C 1.800 178.661 176.600 0.435 0.000 0.979 33 E CA 0.669 57.261 56.400 0.321 0.000 0.814 33 E CB 0.095 29.957 29.700 0.270 0.000 0.762 33 E HN 0.434 nan 8.360 nan 0.000 0.460 34 Q N 0.501 120.490 119.800 0.316 0.000 2.020 34 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 34 Q C 2.358 178.560 176.000 0.336 0.000 0.982 34 Q CA 1.243 57.247 55.803 0.334 0.000 0.838 34 Q CB -0.199 28.620 28.738 0.136 0.000 0.899 34 Q HN 0.338 nan 8.270 nan 0.000 0.423 35 L N -0.344 120.970 121.223 0.151 0.000 1.994 35 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 35 L C 1.685 178.420 176.870 -0.225 0.000 1.071 35 L CA 1.987 56.792 54.840 -0.058 0.000 0.745 35 L CB -0.778 41.199 42.059 -0.136 0.000 0.892 35 L HN 0.411 nan 8.230 nan 0.000 0.431 36 W N 0.107 121.382 121.300 -0.041 0.000 2.467 36 W HA 0.021 4.682 4.660 0.000 0.000 0.275 36 W C 2.478 178.855 176.519 -0.237 0.000 1.239 36 W CA 0.965 58.231 57.345 -0.132 0.000 1.266 36 W CB -0.610 28.778 29.460 -0.120 0.000 1.112 36 W HN 0.271 nan 8.180 nan 0.000 0.576 37 G N -0.618 108.116 108.800 -0.110 0.000 2.408 37 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 37 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 37 G C 1.428 175.655 174.900 -1.121 0.000 1.150 37 G CA 1.609 46.136 45.100 -0.955 0.000 0.776 37 G HN 0.165 nan 8.290 nan 0.000 0.542 38 T N 1.393 115.709 114.554 -0.396 0.000 2.770 38 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 38 T C 2.439 177.006 174.700 -0.221 0.000 1.039 38 T CA 0.679 62.689 62.100 -0.151 0.000 1.142 38 T CB -0.200 68.706 68.868 0.063 0.000 0.868 38 T HN 0.135 nan 8.240 nan 0.000 0.435 39 L N 0.412 121.470 121.223 -0.276 0.000 2.042 39 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 39 L C 2.432 179.188 176.870 -0.189 0.000 1.076 39 L CA 0.937 55.605 54.840 -0.285 0.000 0.749 39 L CB -0.503 41.252 42.059 -0.507 0.000 0.893 39 L HN 0.220 nan 8.230 nan 0.000 0.432 40 L N -0.291 120.822 121.223 -0.182 0.000 2.095 40 L HA -0.001 4.339 4.340 -0.000 0.000 0.204 40 L C 2.589 179.354 176.870 -0.174 0.000 1.080 40 L CA 1.763 56.520 54.840 -0.138 0.000 0.759 40 L CB -0.580 41.400 42.059 -0.132 0.000 0.914 40 L HN 0.096 nan 8.230 nan 0.000 0.439 41 A N -1.209 121.451 122.820 -0.268 0.000 1.902 41 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 41 A C 2.357 179.865 177.584 -0.127 0.000 1.181 41 A CA 1.990 53.903 52.037 -0.207 0.000 0.623 41 A CB -0.930 17.929 19.000 -0.235 0.000 0.818 41 A HN 0.520 nan 8.150 nan 0.000 0.443 42 S N -0.040 115.585 115.700 -0.126 0.000 2.343 42 S HA -0.042 4.428 4.470 -0.000 0.000 0.219 42 S C 2.384 176.937 174.600 -0.077 0.000 1.033 42 S CA 1.231 59.376 58.200 -0.093 0.000 1.014 42 S CB -0.652 62.489 63.200 -0.099 0.000 0.915 42 S HN 0.836 nan 8.310 nan 0.000 0.435 43 A N 1.655 124.426 122.820 -0.081 0.000 1.958 43 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 43 A C 2.318 179.877 177.584 -0.042 0.000 1.178 43 A CA 2.033 54.037 52.037 -0.056 0.000 0.642 43 A CB -1.116 17.856 19.000 -0.047 0.000 0.816 43 A HN 0.547 nan 8.150 nan 0.000 0.453 44 A N -0.436 122.355 122.820 -0.049 0.000 1.898 44 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 44 A C 2.472 180.040 177.584 -0.027 0.000 1.181 44 A CA 1.833 53.850 52.037 -0.033 0.000 0.620 44 A CB -0.977 18.000 19.000 -0.038 0.000 0.819 44 A HN 1.165 nan 8.150 nan 0.000 0.442 45 A N -0.140 122.659 122.820 -0.036 0.000 2.070 45 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 45 A C 2.290 179.862 177.584 -0.021 0.000 1.159 45 A CA 2.272 54.292 52.037 -0.027 0.000 0.656 45 A CB -1.220 17.758 19.000 -0.037 0.000 0.800 45 A HN 0.786 nan 8.150 nan 0.000 0.453 46 T N -4.514 110.026 114.554 -0.024 0.000 3.055 46 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 46 T C 1.017 175.711 174.700 -0.010 0.000 1.111 46 T CA 0.693 62.782 62.100 -0.018 0.000 1.118 46 T CB -0.132 68.723 68.868 -0.021 0.000 0.909 46 T HN 0.482 nan 8.240 nan 0.000 0.501 47 R N 0.374 120.869 120.500 -0.009 0.000 4.000 47 R HA -0.170 4.170 4.340 -0.000 0.000 0.362 47 R C -0.193 176.106 176.300 -0.002 0.000 1.183 47 R CA 0.977 57.075 56.100 -0.003 0.000 1.011 47 R CB -3.148 27.152 30.300 0.000 0.000 1.501 47 R HN 0.804 nan 8.270 nan 0.000 0.553 48 N N 1.554 120.252 118.700 -0.004 0.000 2.401 48 N HA 0.165 4.905 4.740 -0.000 0.000 0.255 48 N C -1.492 174.017 175.510 -0.001 0.000 1.110 48 N CA -1.500 51.549 53.050 -0.001 0.000 0.949 48 N CB 1.136 39.622 38.487 -0.003 0.000 1.110 48 N HN -0.219 nan 8.380 nan 0.000 0.490 49 P HA -0.234 nan 4.420 nan 0.000 0.215 49 P C 1.170 178.472 177.300 0.004 0.000 1.157 49 P CA 1.085 64.187 63.100 0.003 0.000 0.874 49 P CB 0.214 31.917 31.700 0.004 0.000 0.790 50 Q N -0.475 119.327 119.800 0.004 0.000 2.030 50 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 50 Q C 2.163 178.166 176.000 0.005 0.000 0.986 50 Q CA 1.522 57.328 55.803 0.004 0.000 0.843 50 Q CB -1.151 27.589 28.738 0.003 0.000 0.904 50 Q HN 0.133 nan 8.270 nan 0.000 0.420 51 V N 1.327 121.242 119.914 0.002 0.000 2.407 51 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 51 V C 2.439 178.536 176.094 0.005 0.000 1.055 51 V CA 1.210 63.511 62.300 0.001 0.000 1.049 51 V CB -0.620 31.198 31.823 -0.009 0.000 0.662 51 V HN 0.321 nan 8.190 nan 0.000 0.455 52 L N -0.020 121.204 121.223 0.002 0.000 2.027 52 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 52 L C 2.669 179.546 176.870 0.012 0.000 1.074 52 L CA 1.908 56.750 54.840 0.002 0.000 0.745 52 L CB -0.634 41.425 42.059 -0.001 0.000 0.898 52 L HN 0.388 nan 8.230 nan 0.000 0.433 53 A N -0.130 122.696 122.820 0.011 0.000 1.883 53 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 53 A C 1.840 179.435 177.584 0.019 0.000 1.186 53 A CA 2.071 54.115 52.037 0.012 0.000 0.624 53 A CB -0.630 18.376 19.000 0.009 0.000 0.822 53 A HN 0.460 nan 8.150 nan 0.000 0.444 54 D N 0.018 120.432 120.400 0.023 0.000 2.097 54 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 54 D C 1.927 178.267 176.300 0.066 0.000 0.984 54 D CA 1.098 55.119 54.000 0.036 0.000 0.826 54 D CB -0.296 40.524 40.800 0.034 0.000 0.973 54 D HN 0.356 nan 8.370 nan 0.000 0.460 55 I N 0.907 121.523 120.570 0.076 0.000 2.353 55 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 55 I C 2.514 178.706 176.117 0.126 0.000 1.119 55 I CA 0.939 62.324 61.300 0.142 0.000 1.417 55 I CB -1.500 36.552 38.000 0.087 0.000 1.078 55 I HN -0.027 nan 8.210 nan 0.000 0.421 56 G N 0.752 109.586 108.800 0.057 0.000 2.432 56 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 56 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 56 G C 1.862 176.768 174.900 0.010 0.000 1.135 56 G CA 0.943 46.060 45.100 0.028 0.000 0.767 56 G HN 0.474 nan 8.290 nan 0.000 0.550 57 A N 0.991 123.818 122.820 0.012 0.000 1.835 57 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 57 A C 2.111 179.668 177.584 -0.045 0.000 1.199 57 A CA 1.973 54.002 52.037 -0.014 0.000 0.615 57 A CB -0.643 18.354 19.000 -0.005 0.000 0.838 57 A HN 0.384 nan 8.150 nan 0.000 0.444 58 E N -0.321 119.857 120.200 -0.036 0.000 2.267 58 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 58 E C 1.872 178.316 176.600 -0.261 0.000 0.998 58 E CA 0.900 57.220 56.400 -0.134 0.000 0.830 58 E CB -0.244 29.398 29.700 -0.097 0.000 0.751 58 E HN 0.564 nan 8.360 nan 0.000 0.491 59 A N 0.101 122.839 122.820 -0.137 0.000 2.067 59 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 59 A C 2.293 179.799 177.584 -0.131 0.000 1.158 59 A CA 1.769 53.742 52.037 -0.107 0.000 0.661 59 A CB -0.971 18.061 19.000 0.052 0.000 0.801 59 A HN 0.485 nan 8.150 nan 0.000 0.452 60 T N -2.687 111.788 114.554 -0.131 0.000 2.881 60 T HA -0.118 4.231 4.350 -0.000 0.000 0.270 60 T C 0.815 175.408 174.700 -0.177 0.000 1.068 60 T CA 1.749 63.771 62.100 -0.130 0.000 1.131 60 T CB -0.377 68.428 68.868 -0.105 0.000 0.871 60 T HN 0.398 nan 8.240 nan 0.000 0.479 61 D N -0.045 120.189 120.400 -0.277 0.000 2.368 61 D HA 0.181 4.821 4.640 -0.000 0.000 0.218 61 D C 1.245 177.191 176.300 -0.591 0.000 1.112 61 D CA -0.074 53.694 54.000 -0.388 0.000 0.834 61 D CB 0.217 40.765 40.800 -0.419 0.000 0.953 61 D HN 0.527 nan 8.370 nan 0.000 0.505 62 H N -1.223 117.633 119.070 -0.356 0.000 3.266 62 H HA 0.299 4.855 4.556 0.000 0.000 0.246 62 H C 0.211 175.450 175.328 -0.149 0.000 0.998 62 H CA 0.154 55.986 56.048 -0.360 0.000 1.152 62 H CB 1.704 30.930 29.762 -0.893 0.000 1.466 62 H HN 0.039 nan 8.280 nan 0.000 0.481 63 L N 1.509 122.722 121.223 -0.017 0.000 2.323 63 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 63 L C 0.266 177.119 176.870 -0.029 0.000 1.012 63 L CA -0.897 53.954 54.840 0.018 0.000 0.820 63 L CB 2.257 44.328 42.059 0.021 0.000 1.334 63 L HN 0.050 nan 8.230 nan 0.000 0.427 64 S N 0.172 115.869 115.700 -0.006 0.000 2.646 64 S HA 0.452 4.922 4.470 -0.000 0.000 0.276 64 S C 0.945 175.495 174.600 -0.083 0.000 1.222 64 S CA -0.105 58.077 58.200 -0.030 0.000 1.014 64 S CB 1.744 64.948 63.200 0.007 0.000 0.991 64 S HN 0.729 nan 8.310 nan 0.000 0.533 65 A N 2.124 124.866 122.820 -0.130 0.000 1.917 65 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 65 A C 2.383 179.742 177.584 -0.374 0.000 1.182 65 A CA 2.200 54.051 52.037 -0.310 0.000 0.633 65 A CB -1.746 17.120 19.000 -0.223 0.000 0.819 65 A HN 1.388 nan 8.150 nan 0.000 0.448 66 A N -0.171 122.597 122.820 -0.086 0.000 1.865 66 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 66 A C 2.584 180.224 177.584 0.094 0.000 1.191 66 A CA 2.585 54.658 52.037 0.061 0.000 0.623 66 A CB -1.297 17.761 19.000 0.097 0.000 0.826 66 A HN 1.257 nan 8.150 nan 0.000 0.444 67 A N -0.232 122.644 122.820 0.094 0.000 1.903 67 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 67 A C 2.272 179.867 177.584 0.019 0.000 1.191 67 A CA 1.929 54.070 52.037 0.173 0.000 0.638 67 A CB -0.568 18.530 19.000 0.163 0.000 0.823 67 A HN 0.590 nan 8.150 nan 0.000 0.451 68 R N -1.830 118.615 120.500 -0.092 0.000 2.075 68 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 68 R C 2.220 178.506 176.300 -0.024 0.000 1.126 68 R CA 1.357 57.374 56.100 -0.138 0.000 0.963 68 R CB -0.538 29.655 30.300 -0.180 0.000 0.858 68 R HN 0.650 nan 8.270 nan 0.000 0.435 69 H N 0.601 119.694 119.070 0.038 0.000 2.293 69 H HA -0.020 4.536 4.556 -0.000 0.000 0.300 69 H C 2.114 177.510 175.328 0.113 0.000 1.082 69 H CA 1.624 57.708 56.048 0.060 0.000 1.308 69 H CB -0.570 29.230 29.762 0.065 0.000 1.375 69 H HN 0.268 nan 8.280 nan 0.000 0.495 70 A N 0.971 123.981 122.820 0.316 0.000 1.972 70 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 70 A C 2.644 180.495 177.584 0.445 0.000 1.169 70 A CA 1.764 54.057 52.037 0.428 0.000 0.635 70 A CB -0.755 18.552 19.000 0.513 0.000 0.810 70 A HN 0.453 nan 8.150 nan 0.000 0.446 71 A N -0.409 122.498 122.820 0.145 0.000 1.929 71 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 71 A C 2.070 179.599 177.584 -0.093 0.000 1.176 71 A CA 1.285 53.197 52.037 -0.208 0.000 0.628 71 A CB -0.444 18.064 19.000 -0.820 0.000 0.816 71 A HN 0.463 nan 8.150 nan 0.000 0.444 72 L N -0.974 120.244 121.223 -0.009 0.000 2.240 72 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 72 L C 2.655 179.568 176.870 0.072 0.000 1.106 72 L CA 0.734 55.584 54.840 0.016 0.000 0.793 72 L CB -0.526 41.562 42.059 0.049 0.000 0.927 72 L HN 0.464 nan 8.230 nan 0.000 0.446 73 G N -0.254 108.638 108.800 0.154 0.000 2.448 73 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 73 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 73 G C 1.777 176.817 174.900 0.234 0.000 1.135 73 G CA 0.712 45.938 45.100 0.209 0.000 0.784 73 G HN 0.414 nan 8.290 nan 0.000 0.543 74 A N 1.203 124.113 122.820 0.150 0.000 1.898 74 A HA 0.343 4.662 4.320 -0.000 0.000 0.216 74 A C 2.768 180.309 177.584 -0.072 0.000 1.181 74 A CA 2.007 53.948 52.037 -0.160 0.000 0.620 74 A CB -0.656 18.003 19.000 -0.568 0.000 0.819 74 A HN 0.655 nan 8.150 nan 0.000 0.442 75 A N -0.153 122.645 122.820 -0.036 0.000 1.930 75 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 75 A C 2.462 180.060 177.584 0.025 0.000 1.175 75 A CA 1.897 53.922 52.037 -0.020 0.000 0.627 75 A CB -0.899 18.084 19.000 -0.029 0.000 0.815 75 A HN 0.931 nan 8.150 nan 0.000 0.443 76 A N 0.772 123.623 122.820 0.052 0.000 1.845 76 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 76 A C 1.988 179.625 177.584 0.089 0.000 1.195 76 A CA 1.812 53.889 52.037 0.066 0.000 0.616 76 A CB -0.845 18.200 19.000 0.075 0.000 0.832 76 A HN 0.867 nan 8.150 nan 0.000 0.443 77 I N -3.050 117.600 120.570 0.133 0.000 2.493 77 I HA -0.104 4.066 4.170 -0.000 0.000 0.254 77 I C 2.102 178.317 176.117 0.164 0.000 1.160 77 I CA 1.462 62.857 61.300 0.159 0.000 1.445 77 I CB -0.668 37.473 38.000 0.236 0.000 1.086 77 I HN 0.117 nan 8.210 nan 0.000 0.433 78 M N 1.826 121.508 119.600 0.137 0.000 2.319 78 M HA 0.164 4.644 4.480 -0.000 0.000 0.265 78 M C 2.166 178.536 176.300 0.116 0.000 1.068 78 M CA 1.263 56.651 55.300 0.145 0.000 1.118 78 M CB -1.346 31.301 32.600 0.078 0.000 1.395 78 M HN 0.378 nan 8.290 nan 0.000 0.435 79 G N -0.516 108.333 108.800 0.081 0.000 2.448 79 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 79 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 79 G C 1.581 176.523 174.900 0.070 0.000 1.127 79 G CA 1.011 46.148 45.100 0.062 0.000 0.766 79 G HN 0.490 nan 8.290 nan 0.000 0.552 80 M N 0.117 119.767 119.600 0.083 0.000 2.240 80 M HA 0.097 4.577 4.480 -0.000 0.000 0.257 80 M C 2.352 178.722 176.300 0.116 0.000 1.107 80 M CA 1.116 56.459 55.300 0.072 0.000 1.169 80 M CB -0.103 32.524 32.600 0.045 0.000 1.307 80 M HN 0.064 nan 8.290 nan 0.000 0.447 81 N N 1.599 120.405 118.700 0.178 0.000 2.091 81 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 81 N C 1.188 176.896 175.510 0.331 0.000 1.021 81 N CA 2.068 55.312 53.050 0.324 0.000 0.862 81 N CB -0.960 37.779 38.487 0.420 0.000 1.018 81 N HN 0.544 nan 8.380 nan 0.000 0.429 82 N N -0.484 118.348 118.700 0.221 0.000 2.289 82 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 82 N C 1.274 176.828 175.510 0.073 0.000 1.016 82 N CA 0.477 53.618 53.050 0.151 0.000 0.872 82 N CB 0.199 38.751 38.487 0.108 0.000 0.973 82 N HN 0.032 nan 8.380 nan 0.000 0.433 83 V N 0.086 120.041 119.914 0.069 0.000 2.599 83 V HA -0.101 4.019 4.120 -0.000 0.000 0.245 83 V C 1.591 177.666 176.094 -0.032 0.000 1.046 83 V CA 0.945 63.252 62.300 0.012 0.000 1.065 83 V CB -0.413 31.430 31.823 0.034 0.000 0.703 83 V HN 0.220 nan 8.190 nan 0.000 0.464 84 F N 0.590 120.445 119.950 -0.159 0.000 2.039 84 F HA -0.173 4.354 4.527 -0.000 0.000 0.294 84 F C 2.299 177.860 175.800 -0.398 0.000 1.130 84 F CA 1.797 59.613 58.000 -0.307 0.000 1.189 84 F CB -0.593 38.149 39.000 -0.430 0.000 0.983 84 F HN 0.161 nan 8.300 nan 0.000 0.471 85 Y N 0.352 120.519 120.300 -0.221 0.000 2.274 85 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 85 Y C 2.731 178.339 175.900 -0.487 0.000 1.145 85 Y CA 1.859 59.675 58.100 -0.473 0.000 1.203 85 Y CB -0.809 37.349 38.460 -0.503 0.000 0.984 85 Y HN 0.077 nan 8.280 nan 0.000 0.533 86 R N 0.183 120.514 120.500 -0.280 0.000 2.092 86 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 86 R C 2.463 178.216 176.300 -0.912 0.000 1.119 86 R CA 1.276 57.064 56.100 -0.519 0.000 0.970 86 R CB -0.695 29.348 30.300 -0.430 0.000 0.864 86 R HN 0.413 nan 8.270 nan 0.000 0.440 87 G N 0.679 109.087 108.800 -0.654 0.000 2.421 87 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 87 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 87 G C 1.373 175.982 174.900 -0.486 0.000 1.171 87 G CA 0.456 45.228 45.100 -0.547 0.000 0.775 87 G HN 0.276 nan 8.290 nan 0.000 0.543 88 R N 0.276 120.428 120.500 -0.579 0.000 2.091 88 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 88 R C 2.897 179.060 176.300 -0.228 0.000 1.136 88 R CA 1.127 56.965 56.100 -0.437 0.000 0.959 88 R CB -0.781 29.208 30.300 -0.517 0.000 0.856 88 R HN 0.374 nan 8.270 nan 0.000 0.437 89 G N 1.132 109.774 108.800 -0.262 0.000 2.476 89 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 89 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 89 G C 1.061 175.999 174.900 0.064 0.000 1.164 89 G CA 0.707 45.744 45.100 -0.105 0.000 0.768 89 G HN 0.172 nan 8.290 nan 0.000 0.560 90 F N 0.738 120.658 119.950 -0.050 0.000 2.269 90 F HA 0.128 4.655 4.527 0.000 0.000 0.301 90 F C 2.174 177.955 175.800 -0.031 0.000 1.082 90 F CA -0.005 57.972 58.000 -0.038 0.000 1.360 90 F CB -0.620 38.349 39.000 -0.053 0.000 1.041 90 F HN 0.045 nan 8.300 nan 0.000 0.512 91 L N 0.111 121.411 121.223 0.128 0.000 2.737 91 L HA 0.103 4.443 4.340 -0.000 0.000 0.236 91 L C 0.274 177.218 176.870 0.123 0.000 1.219 91 L CA 0.034 54.936 54.840 0.103 0.000 1.021 91 L CB -1.215 40.857 42.059 0.022 0.000 1.291 91 L HN 0.139 nan 8.230 nan 0.000 0.470 92 E N 0.548 120.811 120.200 0.104 0.000 2.257 92 E HA -0.305 4.045 4.350 -0.000 0.000 0.224 92 E C 1.392 178.038 176.600 0.077 0.000 1.286 92 E CA 0.341 56.792 56.400 0.086 0.000 0.716 92 E CB -1.341 28.404 29.700 0.075 0.000 1.159 92 E HN 0.769 nan 8.360 nan 0.000 0.367 93 G N -0.162 108.683 108.800 0.076 0.000 2.189 93 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.267 93 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.267 93 G C 0.868 175.823 174.900 0.092 0.000 0.975 93 G CA 0.620 45.763 45.100 0.072 0.000 0.644 93 G HN 0.432 nan 8.290 nan 0.000 0.537 94 R N -1.137 119.441 120.500 0.130 0.000 2.316 94 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 94 R C 1.055 177.316 176.300 -0.064 0.000 1.137 94 R CA 1.599 57.731 56.100 0.054 0.000 1.012 94 R CB -0.208 30.146 30.300 0.091 0.000 0.859 94 R HN 0.623 nan 8.270 nan 0.000 0.474 95 Y N -1.515 118.766 120.300 -0.031 0.000 2.641 95 Y HA 0.148 4.698 4.550 -0.000 0.000 0.248 95 Y C 0.630 176.517 175.900 -0.022 0.000 1.170 95 Y CA -0.820 57.262 58.100 -0.031 0.000 1.201 95 Y CB 0.443 38.869 38.460 -0.057 0.000 1.232 95 Y HN -0.118 nan 8.280 nan 0.000 0.537 96 D N 0.618 121.083 120.400 0.109 0.000 2.384 96 D HA -0.115 4.524 4.640 -0.000 0.000 0.222 96 D C 0.165 176.513 176.300 0.080 0.000 0.976 96 D CA 1.306 55.357 54.000 0.084 0.000 0.915 96 D CB -0.189 40.652 40.800 0.069 0.000 0.896 96 D HN 0.519 nan 8.370 nan 0.000 0.523 97 D N -0.869 119.567 120.400 0.060 0.000 3.008 97 D HA 0.145 4.785 4.640 -0.000 0.000 0.312 97 D C 0.297 176.625 176.300 0.047 0.000 1.361 97 D CA -0.255 53.771 54.000 0.043 0.000 0.858 97 D CB -0.080 40.727 40.800 0.013 0.000 1.098 97 D HN -0.023 nan 8.370 nan 0.000 0.482 98 L N -0.191 121.083 121.223 0.085 0.000 3.184 98 L HA 0.361 4.701 4.340 -0.000 0.000 0.283 98 L C -0.131 176.791 176.870 0.086 0.000 1.218 98 L CA -0.543 54.350 54.840 0.088 0.000 1.028 98 L CB -0.193 41.948 42.059 0.136 0.000 1.400 98 L HN 0.054 nan 8.230 nan 0.000 0.591 99 R N 0.179 120.728 120.500 0.082 0.000 2.362 99 R HA -0.157 4.183 4.340 -0.000 0.000 0.325 99 R C -1.585 174.748 176.300 0.054 0.000 1.082 99 R CA 0.237 56.374 56.100 0.062 0.000 0.940 99 R CB -0.802 29.520 30.300 0.036 0.000 2.664 99 R HN 0.142 nan 8.270 nan 0.000 0.501 100 P HA -0.240 nan 4.420 nan 0.000 0.218 100 P C 1.014 178.206 177.300 -0.180 0.000 1.152 100 P CA 2.035 65.086 63.100 -0.080 0.000 0.857 100 P CB 0.083 31.649 31.700 -0.224 0.000 0.787 101 G N -0.357 108.378 108.800 -0.109 0.000 2.198 101 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 101 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 101 G C -0.097 174.724 174.900 -0.133 0.000 1.025 101 G CA 0.096 45.141 45.100 -0.092 0.000 0.769 101 G HN 0.352 nan 8.290 nan 0.000 0.507 102 L N 0.079 121.188 121.223 -0.190 0.000 2.307 102 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 102 L C 0.952 177.766 176.870 -0.093 0.000 1.023 102 L CA -1.262 53.466 54.840 -0.187 0.000 0.810 102 L CB 1.240 43.099 42.059 -0.333 0.000 1.231 102 L HN -0.020 nan 8.230 nan 0.000 0.423 103 R N 2.905 123.369 120.500 -0.060 0.000 2.491 103 R HA 0.319 4.659 4.340 -0.000 0.000 0.283 103 R C 0.128 176.430 176.300 0.002 0.000 1.072 103 R CA 0.381 56.467 56.100 -0.022 0.000 1.048 103 R CB 1.263 31.553 30.300 -0.016 0.000 0.983 103 R HN 0.769 nan 8.270 nan 0.000 0.450 104 M N 1.196 120.811 119.600 0.024 0.000 2.260 104 M HA 0.056 4.536 4.480 -0.000 0.000 0.189 104 M C 1.011 177.337 176.300 0.043 0.000 1.833 104 M CA -0.128 55.208 55.300 0.060 0.000 1.037 104 M CB -0.002 32.653 32.600 0.092 0.000 1.463 104 M HN 0.624 nan 8.290 nan 0.000 0.594 105 N N 0.997 119.711 118.700 0.023 0.000 3.214 105 N HA -0.361 4.379 4.740 -0.000 0.000 0.208 105 N C 1.231 176.714 175.510 -0.045 0.000 0.166 105 N CA 2.229 55.276 53.050 -0.006 0.000 3.348 105 N CB -1.270 37.213 38.487 -0.007 0.000 1.068 105 N HN 0.411 nan 8.380 nan 0.000 0.323 106 I N 1.581 122.126 120.570 -0.041 0.000 2.147 106 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 106 I C 2.155 178.062 176.117 -0.351 0.000 1.059 106 I CA 1.940 63.165 61.300 -0.126 0.000 1.320 106 I CB -0.161 37.836 38.000 -0.004 0.000 1.021 106 I HN 0.286 nan 8.210 nan 0.000 0.415 107 I N 0.833 121.281 120.570 -0.203 0.000 2.194 107 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 107 I C 2.631 178.630 176.117 -0.197 0.000 1.093 107 I CA 1.552 62.729 61.300 -0.206 0.000 1.355 107 I CB -0.649 37.472 38.000 0.201 0.000 1.046 107 I HN 0.352 nan 8.210 nan 0.000 0.413 108 A N -0.081 122.680 122.820 -0.099 0.000 2.016 108 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 108 A C 1.065 178.587 177.584 -0.103 0.000 1.162 108 A CA 1.017 53.015 52.037 -0.066 0.000 0.662 108 A CB -0.112 18.874 19.000 -0.025 0.000 0.812 108 A HN 0.418 nan 8.150 nan 0.000 0.450 109 N N 0.524 119.137 118.700 -0.145 0.000 2.723 109 N HA 0.242 4.982 4.740 -0.000 0.000 0.290 109 N C -3.100 172.308 175.510 -0.171 0.000 1.882 109 N CA -0.819 52.157 53.050 -0.124 0.000 0.851 109 N CB 1.239 39.685 38.487 -0.068 0.000 1.234 109 N HN 0.338 nan 8.380 nan 0.000 0.491 110 P HA 0.163 nan 4.420 nan 0.000 0.276 110 P C 0.889 178.148 177.300 -0.068 0.000 1.252 110 P CA -0.112 62.825 63.100 -0.271 0.000 0.802 110 P CB 1.213 32.607 31.700 -0.510 0.000 1.035 111 G N 0.215 109.035 108.800 0.032 0.000 3.210 111 G HA2 0.334 4.294 3.960 -0.000 0.000 0.220 111 G HA3 0.334 4.294 3.960 -0.000 0.000 0.220 111 G C 0.426 175.376 174.900 0.083 0.000 1.200 111 G CA 0.029 45.167 45.100 0.064 0.000 0.834 111 G HN 0.545 nan 8.290 nan 0.000 0.524 112 I N -4.615 116.000 120.570 0.075 0.000 3.467 112 I HA 0.617 4.787 4.170 -0.000 0.000 0.314 112 I C -2.735 173.391 176.117 0.016 0.000 1.177 112 I CA -3.433 57.914 61.300 0.079 0.000 0.943 112 I CB 0.909 39.010 38.000 0.169 0.000 1.338 112 I HN -0.303 nan 8.210 nan 0.000 0.482 113 P HA 0.167 nan 4.420 nan 0.000 0.271 113 P C -0.214 177.046 177.300 -0.066 0.000 1.220 113 P CA -0.106 62.972 63.100 -0.037 0.000 0.768 113 P CB 1.122 32.797 31.700 -0.041 0.000 0.848 114 K N 2.675 123.051 120.400 -0.041 0.000 2.059 114 K HA -0.214 4.105 4.320 -0.000 0.000 0.212 114 K C 2.087 178.667 176.600 -0.035 0.000 1.050 114 K CA 2.113 58.393 56.287 -0.012 0.000 0.927 114 K CB -0.683 31.821 32.500 0.006 0.000 0.714 114 K HN 0.523 nan 8.250 nan 0.000 0.447 115 A N 1.555 124.331 122.820 -0.073 0.000 1.986 115 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 115 A C 1.715 179.145 177.584 -0.257 0.000 1.171 115 A CA 1.976 53.944 52.037 -0.115 0.000 0.640 115 A CB -0.700 18.241 19.000 -0.098 0.000 0.811 115 A HN 0.428 nan 8.150 nan 0.000 0.451 116 N N -2.133 116.336 118.700 -0.385 0.000 2.250 116 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 116 N C 1.541 176.237 175.510 -1.356 0.000 1.017 116 N CA 1.010 53.546 53.050 -0.857 0.000 0.866 116 N CB -0.189 37.807 38.487 -0.817 0.000 0.985 116 N HN 0.514 nan 8.380 nan 0.000 0.429 117 F N 2.889 122.320 119.950 -0.865 0.000 2.134 117 F HA -0.124 4.404 4.527 0.000 0.000 0.299 117 F C 2.276 177.848 175.800 -0.380 0.000 1.097 117 F CA 1.244 58.949 58.000 -0.493 0.000 1.264 117 F CB 0.045 38.940 39.000 -0.174 0.000 1.001 117 F HN -0.006 nan 8.300 nan 0.000 0.479 118 E N 0.414 120.495 120.200 -0.198 0.000 2.051 118 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 118 E C 2.244 178.665 176.600 -0.298 0.000 0.991 118 E CA 1.350 57.615 56.400 -0.224 0.000 0.799 118 E CB -1.232 28.503 29.700 0.059 0.000 0.748 118 E HN 0.433 nan 8.360 nan 0.000 0.449 119 L N 0.780 121.827 121.223 -0.294 0.000 2.013 119 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 119 L C 2.261 179.139 176.870 0.014 0.000 1.073 119 L CA 1.736 56.475 54.840 -0.168 0.000 0.753 119 L CB -0.616 41.301 42.059 -0.237 0.000 0.890 119 L HN 0.146 nan 8.230 nan 0.000 0.432 120 W N -0.747 120.451 121.300 -0.171 0.000 2.358 120 W HA -0.055 4.605 4.660 -0.000 0.000 0.303 120 W C 2.780 179.095 176.519 -0.339 0.000 1.208 120 W CA 1.017 58.227 57.345 -0.224 0.000 1.274 120 W CB -1.774 27.523 29.460 -0.272 0.000 1.138 120 W HN 0.179 nan 8.180 nan 0.000 0.515 121 S N 0.464 115.918 115.700 -0.410 0.000 2.368 121 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 121 S C 1.617 175.983 174.600 -0.390 0.000 1.030 121 S CA 1.418 59.214 58.200 -0.673 0.000 0.999 121 S CB -0.833 61.427 63.200 -1.566 0.000 0.844 121 S HN 0.221 nan 8.310 nan 0.000 0.459 122 F N 2.724 122.429 119.950 -0.407 0.000 2.095 122 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 122 F C 2.281 178.075 175.800 -0.009 0.000 1.104 122 F CA 1.258 59.234 58.000 -0.040 0.000 1.232 122 F CB -0.763 38.242 39.000 0.009 0.000 0.987 122 F HN 0.175 nan 8.300 nan 0.000 0.475 123 A N 0.140 122.990 122.820 0.049 0.000 1.877 123 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 123 A C 2.297 179.807 177.584 -0.122 0.000 1.186 123 A CA 2.157 54.166 52.037 -0.046 0.000 0.620 123 A CB -1.455 17.596 19.000 0.085 0.000 0.822 123 A HN 0.302 nan 8.150 nan 0.000 0.443 124 V N 0.193 120.054 119.914 -0.088 0.000 2.332 124 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 124 V C 2.756 178.809 176.094 -0.068 0.000 1.055 124 V CA 2.356 64.611 62.300 -0.075 0.000 1.038 124 V CB -0.942 30.842 31.823 -0.066 0.000 0.651 124 V HN 0.565 nan 8.190 nan 0.000 0.450 125 S N 0.329 115.988 115.700 -0.067 0.000 2.399 125 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 125 S C 2.211 176.749 174.600 -0.103 0.000 1.022 125 S CA 1.348 59.532 58.200 -0.027 0.000 0.983 125 S CB -0.491 62.745 63.200 0.059 0.000 0.803 125 S HN 0.670 nan 8.310 nan 0.000 0.480 126 A N 1.451 124.136 122.820 -0.225 0.000 1.933 126 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 126 A C 2.054 179.568 177.584 -0.116 0.000 1.175 126 A CA 1.105 53.006 52.037 -0.227 0.000 0.628 126 A CB -0.620 18.179 19.000 -0.335 0.000 0.814 126 A HN 0.497 nan 8.150 nan 0.000 0.444 127 I N -0.142 120.371 120.570 -0.095 0.000 2.286 127 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 127 I C 1.816 177.915 176.117 -0.030 0.000 1.104 127 I CA 1.044 62.310 61.300 -0.057 0.000 1.397 127 I CB -0.383 37.586 38.000 -0.052 0.000 1.072 127 I HN 0.295 nan 8.210 nan 0.000 0.417 128 N N 0.879 119.567 118.700 -0.020 0.000 2.409 128 N HA -0.007 4.733 4.740 -0.000 0.000 0.179 128 N C 1.027 176.546 175.510 0.014 0.000 1.032 128 N CA 1.137 54.190 53.050 0.005 0.000 0.898 128 N CB 0.144 38.643 38.487 0.019 0.000 0.971 128 N HN 0.424 nan 8.380 nan 0.000 0.441 129 G N 1.160 109.961 108.800 0.003 0.000 2.545 129 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.279 129 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.279 129 G C -0.426 174.495 174.900 0.035 0.000 1.131 129 G CA 0.003 45.114 45.100 0.018 0.000 1.100 129 G HN 0.452 nan 8.290 nan 0.000 0.525 130 C N 2.311 121.629 119.300 0.030 0.000 2.455 130 C HA 0.733 5.193 4.460 -0.000 0.000 0.321 130 C C 1.930 176.955 174.990 0.058 0.000 1.102 130 C CA 0.472 59.518 59.018 0.046 0.000 1.413 130 C CB 0.055 27.837 27.740 0.069 0.000 1.952 130 C HN 1.262 nan 8.230 nan 0.000 0.428 131 S N 3.039 118.775 115.700 0.061 0.000 2.382 131 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 131 S C 1.872 176.503 174.600 0.052 0.000 1.027 131 S CA 1.709 59.942 58.200 0.055 0.000 0.991 131 S CB -0.718 62.519 63.200 0.061 0.000 0.823 131 S HN 0.953 nan 8.310 nan 0.000 0.469 132 H N 1.469 120.526 119.070 -0.021 0.000 2.265 132 H HA -0.130 4.426 4.556 -0.000 0.000 0.295 132 H C 2.153 177.414 175.328 -0.110 0.000 1.084 132 H CA 2.186 58.198 56.048 -0.061 0.000 1.261 132 H CB -0.912 28.816 29.762 -0.056 0.000 1.360 132 H HN 0.519 nan 8.280 nan 0.000 0.487 133 C N 0.523 119.910 119.300 0.144 0.000 2.446 133 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 133 C C 3.069 178.113 174.990 0.090 0.000 1.275 133 C CA 0.638 59.678 59.018 0.038 0.000 1.727 133 C CB -1.259 26.603 27.740 0.204 0.000 2.010 133 C HN 0.519 nan 8.230 nan 0.000 0.486 134 L N 1.055 122.351 121.223 0.123 0.000 1.970 134 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 134 L C 2.573 179.574 176.870 0.218 0.000 1.071 134 L CA 1.976 56.897 54.840 0.135 0.000 0.751 134 L CB -0.716 41.327 42.059 -0.027 0.000 0.889 134 L HN 0.196 nan 8.230 nan 0.000 0.432 135 V N 0.020 119.985 119.914 0.084 0.000 2.332 135 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 135 V C 2.752 178.851 176.094 0.009 0.000 1.055 135 V CA 1.821 64.155 62.300 0.056 0.000 1.038 135 V CB -1.374 30.427 31.823 -0.036 0.000 0.651 135 V HN 0.644 nan 8.190 nan 0.000 0.450 136 A N -0.526 122.199 122.820 -0.159 0.000 1.877 136 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 136 A C 2.003 179.502 177.584 -0.141 0.000 1.186 136 A CA 1.845 53.723 52.037 -0.265 0.000 0.620 136 A CB -0.711 17.977 19.000 -0.519 0.000 0.822 136 A HN 0.462 nan 8.150 nan 0.000 0.443 137 F N 0.144 120.161 119.950 0.110 0.000 2.234 137 F HA -0.074 4.452 4.527 -0.000 0.000 0.299 137 F C 2.411 178.286 175.800 0.124 0.000 1.087 137 F CA 1.252 59.339 58.000 0.145 0.000 1.340 137 F CB -0.290 38.842 39.000 0.220 0.000 1.031 137 F HN 0.271 nan 8.300 nan 0.000 0.500 138 E N -0.264 120.136 120.200 0.334 0.000 2.051 138 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 138 E C 2.365 179.009 176.600 0.074 0.000 0.991 138 E CA 1.261 57.749 56.400 0.148 0.000 0.799 138 E CB -0.564 29.280 29.700 0.241 0.000 0.748 138 E HN 0.460 nan 8.360 nan 0.000 0.449 139 H N 0.183 119.263 119.070 0.015 0.000 2.319 139 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 139 H C 1.820 177.140 175.328 -0.014 0.000 1.092 139 H CA 2.256 58.294 56.048 -0.016 0.000 1.302 139 H CB 0.024 29.760 29.762 -0.043 0.000 1.373 139 H HN 0.155 nan 8.280 nan 0.000 0.497 140 T N 1.988 116.631 114.554 0.148 0.000 2.708 140 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 140 T C 2.267 176.974 174.700 0.012 0.000 1.037 140 T CA 0.878 63.035 62.100 0.096 0.000 1.146 140 T CB -0.300 68.650 68.868 0.136 0.000 0.865 140 T HN 0.048 nan 8.240 nan 0.000 0.435 141 L N 1.611 122.839 121.223 0.008 0.000 1.956 141 L HA -0.101 4.239 4.340 -0.000 0.000 0.216 141 L C 2.634 179.450 176.870 -0.091 0.000 1.073 141 L CA 1.734 56.540 54.840 -0.058 0.000 0.762 141 L CB -1.031 40.952 42.059 -0.126 0.000 0.889 141 L HN 0.192 nan 8.230 nan 0.000 0.433 142 R N -1.049 119.380 120.500 -0.119 0.000 2.119 142 R HA -0.187 4.153 4.340 -0.000 0.000 0.246 142 R C 2.013 178.233 176.300 -0.133 0.000 1.146 142 R CA 1.887 57.908 56.100 -0.132 0.000 0.962 142 R CB -1.253 28.953 30.300 -0.156 0.000 0.863 142 R HN 0.457 nan 8.270 nan 0.000 0.442 143 T N 1.279 115.737 114.554 -0.160 0.000 2.580 143 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 143 T C 1.678 176.334 174.700 -0.073 0.000 1.063 143 T CA 1.978 64.001 62.100 -0.128 0.000 1.170 143 T CB -0.358 68.448 68.868 -0.103 0.000 0.863 143 T HN 0.341 nan 8.240 nan 0.000 0.418 144 V N -0.399 119.483 119.914 -0.053 0.000 3.478 144 V HA 0.581 4.701 4.120 -0.000 0.000 0.323 144 V C 0.827 176.894 176.094 -0.045 0.000 1.241 144 V CA 0.320 62.597 62.300 -0.039 0.000 1.274 144 V CB -1.483 30.325 31.823 -0.026 0.000 1.115 144 V HN 0.751 nan 8.190 nan 0.000 0.424 145 G N -0.535 108.232 108.800 -0.056 0.000 2.443 145 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.209 145 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.209 145 G C -0.196 174.665 174.900 -0.065 0.000 1.176 145 G CA -0.032 45.036 45.100 -0.054 0.000 1.074 145 G HN 1.530 nan 8.290 nan 0.000 0.577 146 V N 0.974 120.852 119.914 -0.060 0.000 3.796 146 V HA -0.078 4.042 4.120 -0.000 0.000 0.495 146 V C 0.392 176.443 176.094 -0.072 0.000 0.682 146 V CA 1.562 63.820 62.300 -0.071 0.000 1.997 146 V CB -1.400 30.364 31.823 -0.098 0.000 2.406 146 V HN 1.821 nan 8.190 nan 0.000 0.506 147 D N 5.207 125.574 120.400 -0.055 0.000 2.344 147 D HA 0.278 4.918 4.640 -0.000 0.000 0.244 147 D C 1.310 177.578 176.300 -0.054 0.000 1.134 147 D CA -0.412 53.557 54.000 -0.052 0.000 0.930 147 D CB 0.573 41.351 40.800 -0.037 0.000 1.175 147 D HN 0.716 nan 8.370 nan 0.000 0.437 148 R N 0.507 120.973 120.500 -0.058 0.000 2.261 148 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 148 R C 0.851 177.151 176.300 -0.000 0.000 1.141 148 R CA 0.911 56.980 56.100 -0.051 0.000 1.001 148 R CB -0.367 29.889 30.300 -0.074 0.000 0.866 148 R HN 0.360 nan 8.270 nan 0.000 0.468 149 E N 1.367 121.568 120.200 0.001 0.000 2.072 149 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 149 E C 2.126 178.779 176.600 0.089 0.000 0.985 149 E CA 1.512 57.947 56.400 0.058 0.000 0.801 149 E CB -0.212 29.504 29.700 0.027 0.000 0.750 149 E HN 0.537 nan 8.360 nan 0.000 0.452 150 A N 1.344 124.179 122.820 0.024 0.000 1.854 150 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 150 A C 2.342 179.916 177.584 -0.017 0.000 1.192 150 A CA 0.984 53.022 52.037 0.002 0.000 0.611 150 A CB -0.684 18.297 19.000 -0.032 0.000 0.832 150 A HN 0.154 nan 8.150 nan 0.000 0.442 151 I N -1.699 118.824 120.570 -0.078 0.000 2.208 151 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 151 I C 2.371 178.492 176.117 0.006 0.000 1.097 151 I CA 1.646 62.816 61.300 -0.216 0.000 1.363 151 I CB -0.446 37.346 38.000 -0.346 0.000 1.051 151 I HN 0.379 nan 8.210 nan 0.000 0.413 152 F N 1.995 121.917 119.950 -0.048 0.000 2.171 152 F HA -0.231 4.296 4.527 -0.001 0.000 0.300 152 F C 2.413 178.243 175.800 0.050 0.000 1.090 152 F CA 1.920 59.941 58.000 0.034 0.000 1.293 152 F CB -0.261 38.748 39.000 0.014 0.000 1.013 152 F HN 0.011 nan 8.300 nan 0.000 0.486 153 E N 0.320 120.553 120.200 0.054 0.000 2.051 153 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 153 E C 2.271 178.841 176.600 -0.051 0.000 0.991 153 E CA 1.483 57.853 56.400 -0.050 0.000 0.799 153 E CB -0.580 29.120 29.700 -0.001 0.000 0.748 153 E HN 0.336 nan 8.360 nan 0.000 0.449 154 A N 0.538 123.377 122.820 0.033 0.000 1.908 154 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 154 A C 2.180 179.835 177.584 0.120 0.000 1.181 154 A CA 1.626 53.722 52.037 0.098 0.000 0.627 154 A CB -0.849 18.266 19.000 0.192 0.000 0.818 154 A HN 0.396 nan 8.150 nan 0.000 0.445 155 L N -0.072 121.267 121.223 0.195 0.000 2.017 155 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 155 L C 2.155 178.971 176.870 -0.091 0.000 1.073 155 L CA 2.430 57.330 54.840 0.100 0.000 0.745 155 L CB -0.710 41.444 42.059 0.158 0.000 0.894 155 L HN 0.376 nan 8.230 nan 0.000 0.432 156 K N -0.243 120.029 120.400 -0.213 0.000 2.032 156 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 156 K C 2.133 178.642 176.600 -0.151 0.000 1.048 156 K CA 1.550 57.691 56.287 -0.243 0.000 0.927 156 K CB -0.561 31.745 32.500 -0.324 0.000 0.712 156 K HN 0.502 nan 8.250 nan 0.000 0.441 157 A N 1.636 124.379 122.820 -0.127 0.000 1.883 157 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 157 A C 2.422 179.940 177.584 -0.110 0.000 1.186 157 A CA 2.053 54.014 52.037 -0.126 0.000 0.624 157 A CB -0.898 18.025 19.000 -0.129 0.000 0.822 157 A HN 0.359 nan 8.150 nan 0.000 0.444 158 A N -0.234 122.536 122.820 -0.083 0.000 1.908 158 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 158 A C 2.524 180.060 177.584 -0.081 0.000 1.181 158 A CA 2.333 54.322 52.037 -0.079 0.000 0.627 158 A CB -1.061 17.894 19.000 -0.075 0.000 0.818 158 A HN 1.112 nan 8.150 nan 0.000 0.445 159 A N -0.078 122.691 122.820 -0.085 0.000 1.877 159 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 159 A C 2.133 179.676 177.584 -0.068 0.000 1.186 159 A CA 1.523 53.516 52.037 -0.073 0.000 0.620 159 A CB -0.624 18.329 19.000 -0.078 0.000 0.822 159 A HN 0.503 nan 8.150 nan 0.000 0.443 160 I N -0.449 120.072 120.570 -0.082 0.000 2.179 160 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 160 I C 2.266 178.340 176.117 -0.073 0.000 1.088 160 I CA 1.161 62.415 61.300 -0.077 0.000 1.357 160 I CB -0.362 37.582 38.000 -0.094 0.000 1.051 160 I HN 0.136 nan 8.210 nan 0.000 0.409 161 V N -0.194 119.669 119.914 -0.086 0.000 2.594 161 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 161 V C 2.551 178.611 176.094 -0.057 0.000 1.069 161 V CA 1.951 64.204 62.300 -0.079 0.000 1.082 161 V CB -0.321 31.444 31.823 -0.097 0.000 0.680 161 V HN 0.410 nan 8.190 nan 0.000 0.469 162 S N 0.242 115.910 115.700 -0.054 0.000 2.355 162 S HA -0.093 4.377 4.470 -0.000 0.000 0.222 162 S C 2.104 176.688 174.600 -0.027 0.000 1.031 162 S CA 1.529 59.706 58.200 -0.039 0.000 0.993 162 S CB -0.455 62.720 63.200 -0.040 0.000 0.859 162 S HN 0.639 nan 8.310 nan 0.000 0.453 163 G N 0.862 109.644 108.800 -0.029 0.000 2.422 163 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 163 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 163 G C 1.482 176.375 174.900 -0.012 0.000 1.146 163 G CA 1.039 46.130 45.100 -0.016 0.000 0.769 163 G HN 0.434 nan 8.290 nan 0.000 0.547 164 V N 1.718 121.617 119.914 -0.025 0.000 2.231 164 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 164 V C 3.370 179.456 176.094 -0.015 0.000 1.054 164 V CA 2.331 64.616 62.300 -0.025 0.000 1.015 164 V CB -1.085 30.717 31.823 -0.036 0.000 0.638 164 V HN 0.495 nan 8.190 nan 0.000 0.444 165 A N -0.492 122.319 122.820 -0.016 0.000 1.884 165 A HA -0.381 3.939 4.320 -0.000 0.000 0.219 165 A C 2.180 179.766 177.584 0.004 0.000 1.197 165 A CA 2.720 54.752 52.037 -0.008 0.000 0.637 165 A CB -0.768 18.225 19.000 -0.012 0.000 0.827 165 A HN 0.607 nan 8.150 nan 0.000 0.450 166 Q N -0.149 119.655 119.800 0.007 0.000 2.030 166 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 166 Q C 2.071 178.096 176.000 0.043 0.000 0.986 166 Q CA 2.776 58.592 55.803 0.022 0.000 0.843 166 Q CB -0.768 27.982 28.738 0.020 0.000 0.904 166 Q HN 0.570 nan 8.270 nan 0.000 0.420 167 A N 0.075 122.921 122.820 0.043 0.000 1.908 167 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 167 A C 2.093 179.698 177.584 0.035 0.000 1.181 167 A CA 1.586 53.658 52.037 0.060 0.000 0.627 167 A CB -0.965 18.044 19.000 0.015 0.000 0.818 167 A HN 0.481 nan 8.150 nan 0.000 0.445 168 L N -0.245 120.984 121.223 0.009 0.000 2.017 168 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 168 L C 2.765 179.647 176.870 0.020 0.000 1.073 168 L CA 2.175 57.016 54.840 0.002 0.000 0.745 168 L CB -0.807 41.250 42.059 -0.004 0.000 0.894 168 L HN 0.362 nan 8.230 nan 0.000 0.432 169 A N -1.324 121.511 122.820 0.025 0.000 1.948 169 A HA -0.283 4.036 4.320 -0.000 0.000 0.220 169 A C 2.385 179.995 177.584 0.044 0.000 1.177 169 A CA 2.542 54.596 52.037 0.028 0.000 0.636 169 A CB -1.364 17.649 19.000 0.023 0.000 0.815 169 A HN 0.639 nan 8.150 nan 0.000 0.449 170 T N -1.187 113.410 114.554 0.073 0.000 2.985 170 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 170 T C 1.746 176.517 174.700 0.118 0.000 1.076 170 T CA 1.219 63.379 62.100 0.100 0.000 1.135 170 T CB -0.706 68.253 68.868 0.151 0.000 0.890 170 T HN 0.541 nan 8.240 nan 0.000 0.480 171 I N 0.467 121.099 120.570 0.103 0.000 2.333 171 I HA 0.040 4.210 4.170 -0.000 0.000 0.246 171 I C 2.655 178.799 176.117 0.045 0.000 1.106 171 I CA 0.904 62.249 61.300 0.075 0.000 1.411 171 I CB -0.606 37.399 38.000 0.009 0.000 1.082 171 I HN 0.080 nan 8.210 nan 0.000 0.420 172 E N 2.164 122.383 120.200 0.031 0.000 2.085 172 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 172 E C 2.396 179.010 176.600 0.024 0.000 0.994 172 E CA 1.718 58.131 56.400 0.021 0.000 0.801 172 E CB -0.263 29.447 29.700 0.015 0.000 0.743 172 E HN 0.646 nan 8.360 nan 0.000 0.453 173 A N 0.802 123.640 122.820 0.030 0.000 2.067 173 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 173 A C 2.074 179.676 177.584 0.029 0.000 1.156 173 A CA 0.605 52.657 52.037 0.026 0.000 0.683 173 A CB -0.151 18.864 19.000 0.025 0.000 0.808 173 A HN 0.124 nan 8.150 nan 0.000 0.455 174 L N 0.595 121.844 121.223 0.043 0.000 2.693 174 L HA 0.102 4.442 4.340 -0.000 0.000 0.235 174 L C 0.741 177.637 176.870 0.043 0.000 1.127 174 L CA 0.011 54.878 54.840 0.046 0.000 0.914 174 L CB 0.137 42.238 42.059 0.069 0.000 1.193 174 L HN 0.400 nan 8.230 nan 0.000 0.502 175 S N 0.109 115.830 115.700 0.035 0.000 2.549 175 S HA 0.264 4.734 4.470 -0.000 0.000 0.283 175 S C -2.239 172.373 174.600 0.020 0.000 1.320 175 S CA -1.184 57.032 58.200 0.026 0.000 1.058 175 S CB -0.006 63.205 63.200 0.018 0.000 0.882 175 S HN -0.048 nan 8.310 nan 0.000 0.498 176 P HA 0.083 nan 4.420 nan 0.000 0.260 176 P C 0.574 177.881 177.300 0.011 0.000 1.172 176 P CA 0.971 64.079 63.100 0.014 0.000 0.760 176 P CB 0.102 31.809 31.700 0.012 0.000 0.773 177 S N 0.000 115.706 115.700 0.010 0.000 2.498 177 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 177 S CA 0.000 58.205 58.200 0.008 0.000 1.107 177 S CB 0.000 63.204 63.200 0.006 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517