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 1knc_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIEKLKAALP EYAKDIKLNL SSITRSSVLD QEQLWGTLLA SAAATRNPQV DATA SEQUENCE LADIGAEATD HLSAAARHAA LGAAAIMGMN NVFYRGRGFL EGRYDDLRPG DATA SEQUENCE LRMNIIANPG IPKANFELWS FAVSAINGCS HCLVAHEHTL RTVGVDREAI DATA SEQUENCE FEALKAAAIV SGVAQALATI EALS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.673 174.600 0.122 0.000 1.055 2 S CA 0.000 58.299 58.200 0.164 0.000 1.107 2 S CB 0.000 63.379 63.200 0.298 0.000 0.593 3 I N 0.308 120.971 120.570 0.155 0.000 3.815 3 I HA -0.177 3.996 4.170 0.004 0.000 0.126 3 I C 0.717 176.862 176.117 0.047 0.000 1.050 3 I CA 0.854 62.213 61.300 0.099 0.000 2.736 3 I CB -0.830 37.215 38.000 0.075 0.000 1.417 3 I HN 0.588 nan 8.210 nan 0.000 0.341 4 E N 2.345 122.572 120.200 0.044 0.000 2.268 4 E HA -0.132 4.221 4.350 0.004 0.000 0.195 4 E C 1.745 178.352 176.600 0.012 0.000 0.995 4 E CA 1.298 57.712 56.400 0.023 0.000 0.836 4 E CB 0.046 29.759 29.700 0.023 0.000 0.763 4 E HN 0.771 nan 8.360 nan 0.000 0.491 5 K N 0.193 120.603 120.400 0.017 0.000 2.057 5 K HA -0.099 4.223 4.320 0.004 0.000 0.207 5 K C 2.332 178.931 176.600 -0.002 0.000 1.049 5 K CA 0.976 57.268 56.287 0.008 0.000 0.931 5 K CB -0.147 32.362 32.500 0.014 0.000 0.714 5 K HN 0.121 nan 8.250 nan 0.000 0.440 6 L N 1.129 122.350 121.223 -0.002 0.000 2.027 6 L HA -0.177 4.166 4.340 0.004 0.000 0.206 6 L C 2.310 179.165 176.870 -0.026 0.000 1.074 6 L CA 1.369 56.199 54.840 -0.016 0.000 0.745 6 L CB -0.391 41.656 42.059 -0.020 0.000 0.898 6 L HN 0.136 nan 8.230 nan 0.000 0.433 7 K N 0.363 120.749 120.400 -0.023 0.000 2.026 7 K HA -0.139 4.183 4.320 0.004 0.000 0.208 7 K C 2.215 178.796 176.600 -0.033 0.000 1.048 7 K CA 1.463 57.733 56.287 -0.029 0.000 0.929 7 K CB -0.328 32.160 32.500 -0.021 0.000 0.713 7 K HN 0.267 nan 8.250 nan 0.000 0.439 8 A N 1.373 124.179 122.820 -0.024 0.000 2.015 8 A HA -0.040 4.282 4.320 0.004 0.000 0.219 8 A C 2.293 179.856 177.584 -0.035 0.000 1.163 8 A CA 1.634 53.655 52.037 -0.026 0.000 0.646 8 A CB -0.489 18.502 19.000 -0.015 0.000 0.806 8 A HN 0.334 nan 8.150 nan 0.000 0.448 9 A N -0.500 122.299 122.820 -0.035 0.000 2.016 9 A HA 0.310 4.632 4.320 0.004 0.000 0.217 9 A C 1.034 178.579 177.584 -0.066 0.000 1.162 9 A CA -0.049 51.964 52.037 -0.041 0.000 0.662 9 A CB -0.447 18.536 19.000 -0.029 0.000 0.812 9 A HN 0.440 nan 8.150 nan 0.000 0.450 10 L N 1.853 123.031 121.223 -0.075 0.000 2.543 10 L HA 0.085 4.427 4.340 0.004 0.000 0.285 10 L C -1.728 175.035 176.870 -0.177 0.000 1.236 10 L CA -1.197 53.575 54.840 -0.114 0.000 0.871 10 L CB 0.101 42.102 42.059 -0.097 0.000 1.121 10 L HN 0.250 nan 8.230 nan 0.000 0.501 11 P HA 0.027 nan 4.420 nan 0.000 0.274 11 P C 0.064 177.081 177.300 -0.472 0.000 1.237 11 P CA -0.410 62.391 63.100 -0.499 0.000 0.793 11 P CB 1.056 32.153 31.700 -1.005 0.000 0.977 12 E N 2.330 122.320 120.200 -0.349 0.000 2.118 12 E HA -0.241 4.111 4.350 0.004 0.000 0.195 12 E C 1.454 177.976 176.600 -0.130 0.000 0.992 12 E CA 1.781 58.076 56.400 -0.174 0.000 0.804 12 E CB -1.248 28.411 29.700 -0.067 0.000 0.741 12 E HN 0.600 nan 8.360 nan 0.000 0.458 13 Y N -1.909 118.388 120.300 -0.005 0.000 2.619 13 Y HA 0.447 4.998 4.550 0.001 0.000 0.308 13 Y C 1.104 176.999 175.900 -0.007 0.000 1.192 13 Y CA 0.303 58.400 58.100 -0.006 0.000 1.319 13 Y CB -0.693 37.764 38.460 -0.005 0.000 1.030 13 Y HN 0.088 nan 8.280 nan 0.000 0.517 14 A N 0.361 123.118 122.820 -0.105 0.000 2.606 14 A HA 0.229 4.551 4.320 0.004 0.000 0.290 14 A C 1.856 179.412 177.584 -0.047 0.000 1.174 14 A CA -0.379 51.636 52.037 -0.036 0.000 0.958 14 A CB -0.280 18.656 19.000 -0.107 0.000 1.194 14 A HN 0.353 nan 8.150 nan 0.000 0.526 15 K N 0.727 121.105 120.400 -0.037 0.000 2.074 15 K HA -0.230 4.092 4.320 0.004 0.000 0.209 15 K C 0.979 177.569 176.600 -0.017 0.000 1.048 15 K CA 2.062 58.331 56.287 -0.030 0.000 0.926 15 K CB -0.130 32.360 32.500 -0.016 0.000 0.713 15 K HN 0.520 nan 8.250 nan 0.000 0.444 16 D N 0.802 121.200 120.400 -0.003 0.000 2.123 16 D HA -0.185 4.457 4.640 0.004 0.000 0.196 16 D C 1.984 178.277 176.300 -0.012 0.000 0.992 16 D CA 1.145 55.144 54.000 -0.002 0.000 0.833 16 D CB -0.058 40.746 40.800 0.007 0.000 0.954 16 D HN 0.245 nan 8.370 nan 0.000 0.455 17 I N 1.388 121.950 120.570 -0.014 0.000 2.226 17 I HA -0.216 3.957 4.170 0.004 0.000 0.245 17 I C 2.437 178.533 176.117 -0.035 0.000 1.100 17 I CA 0.999 62.285 61.300 -0.024 0.000 1.374 17 I CB -0.919 37.069 38.000 -0.022 0.000 1.057 17 I HN 0.023 nan 8.210 nan 0.000 0.413 18 K N 0.795 121.173 120.400 -0.037 0.000 2.026 18 K HA -0.200 4.122 4.320 0.004 0.000 0.208 18 K C 2.179 178.760 176.600 -0.032 0.000 1.048 18 K CA 1.371 57.635 56.287 -0.039 0.000 0.929 18 K CB -0.040 32.434 32.500 -0.043 0.000 0.713 18 K HN 0.083 nan 8.250 nan 0.000 0.439 19 L N 1.909 123.117 121.223 -0.026 0.000 2.131 19 L HA -0.158 4.184 4.340 0.004 0.000 0.210 19 L C 1.962 178.818 176.870 -0.023 0.000 1.092 19 L CA 1.441 56.269 54.840 -0.020 0.000 0.759 19 L CB -0.732 41.319 42.059 -0.013 0.000 0.903 19 L HN 0.248 nan 8.230 nan 0.000 0.435 20 N N -0.760 117.923 118.700 -0.028 0.000 2.216 20 N HA -0.128 4.614 4.740 0.004 0.000 0.183 20 N C 1.850 177.330 175.510 -0.049 0.000 1.017 20 N CA 0.839 53.868 53.050 -0.035 0.000 0.861 20 N CB -0.177 38.288 38.487 -0.036 0.000 0.986 20 N HN 0.200 nan 8.380 nan 0.000 0.428 21 L N 1.170 122.360 121.223 -0.055 0.000 2.056 21 L HA -0.020 4.322 4.340 0.004 0.000 0.207 21 L C 2.101 178.930 176.870 -0.068 0.000 1.078 21 L CA 1.468 56.264 54.840 -0.073 0.000 0.749 21 L CB -0.708 41.309 42.059 -0.070 0.000 0.901 21 L HN -0.027 nan 8.230 nan 0.000 0.433 22 S N -1.248 114.425 115.700 -0.044 0.000 2.368 22 S HA -0.203 4.269 4.470 0.004 0.000 0.225 22 S C 2.113 176.697 174.600 -0.027 0.000 1.030 22 S CA 1.429 59.611 58.200 -0.029 0.000 0.999 22 S CB -0.466 62.725 63.200 -0.016 0.000 0.844 22 S HN 0.641 nan 8.310 nan 0.000 0.459 23 S N 1.072 116.756 115.700 -0.028 0.000 2.355 23 S HA -0.060 4.413 4.470 0.004 0.000 0.222 23 S C 1.845 176.426 174.600 -0.032 0.000 1.031 23 S CA 0.876 59.064 58.200 -0.021 0.000 0.993 23 S CB -0.377 62.814 63.200 -0.015 0.000 0.859 23 S HN 0.350 nan 8.310 nan 0.000 0.453 24 I N 2.288 122.824 120.570 -0.057 0.000 2.361 24 I HA -0.090 4.082 4.170 0.004 0.000 0.251 24 I C 2.163 178.217 176.117 -0.106 0.000 1.133 24 I CA 1.948 63.201 61.300 -0.079 0.000 1.413 24 I CB -0.680 37.257 38.000 -0.106 0.000 1.073 24 I HN 0.555 nan 8.210 nan 0.000 0.424 25 T N -2.776 111.709 114.554 -0.114 0.000 3.194 25 T HA 0.103 4.455 4.350 0.004 0.000 0.251 25 T C 1.434 176.119 174.700 -0.026 0.000 1.132 25 T CA 0.293 62.315 62.100 -0.130 0.000 1.028 25 T CB -0.375 68.416 68.868 -0.127 0.000 0.976 25 T HN 0.391 nan 8.240 nan 0.000 0.535 26 R N -0.000 120.492 120.500 -0.012 0.000 2.538 26 R HA 0.314 4.656 4.340 0.004 0.000 0.372 26 R C 0.386 176.699 176.300 0.022 0.000 0.950 26 R CA -0.191 55.922 56.100 0.022 0.000 1.168 26 R CB 0.733 31.047 30.300 0.023 0.000 1.542 26 R HN 0.261 nan 8.270 nan 0.000 0.536 27 S N 0.511 116.218 115.700 0.010 0.000 2.585 27 S HA 0.066 4.538 4.470 0.004 0.000 0.273 27 S C 1.095 175.714 174.600 0.032 0.000 1.339 27 S CA -0.334 57.878 58.200 0.020 0.000 1.028 27 S CB 0.909 64.118 63.200 0.015 0.000 0.906 27 S HN 0.318 nan 8.310 nan 0.000 0.528 28 S N 2.839 118.560 115.700 0.034 0.000 2.577 28 S HA 0.097 4.569 4.470 0.004 0.000 0.219 28 S C 1.374 175.997 174.600 0.038 0.000 0.962 28 S CA -0.310 57.913 58.200 0.038 0.000 0.921 28 S CB 0.122 63.341 63.200 0.033 0.000 0.789 28 S HN 0.497 nan 8.310 nan 0.000 0.497 29 V N 1.519 121.456 119.914 0.039 0.000 2.346 29 V HA 0.105 4.227 4.120 0.004 0.000 0.244 29 V C 0.889 177.008 176.094 0.042 0.000 1.037 29 V CA 1.150 63.474 62.300 0.040 0.000 1.029 29 V CB -0.433 31.420 31.823 0.050 0.000 0.663 29 V HN 0.478 nan 8.190 nan 0.000 0.454 30 L N 1.265 122.517 121.223 0.048 0.000 2.322 30 L HA 0.430 4.772 4.340 0.004 0.000 0.279 30 L C -0.188 176.730 176.870 0.081 0.000 1.036 30 L CA -0.865 54.011 54.840 0.061 0.000 0.807 30 L CB 1.294 43.392 42.059 0.064 0.000 1.226 30 L HN 0.312 nan 8.230 nan 0.000 0.433 31 D N 0.369 120.827 120.400 0.095 0.000 2.433 31 D HA 0.002 4.645 4.640 0.004 0.000 0.255 31 D C 0.791 177.196 176.300 0.174 0.000 1.226 31 D CA -0.473 53.597 54.000 0.116 0.000 1.015 31 D CB 0.576 41.434 40.800 0.098 0.000 1.091 31 D HN 0.599 nan 8.370 nan 0.000 0.527 32 Q N -0.616 119.305 119.800 0.202 0.000 2.045 32 Q HA -0.330 4.012 4.340 0.004 0.000 0.206 32 Q C 1.875 178.080 176.000 0.341 0.000 0.991 32 Q CA 2.202 58.183 55.803 0.297 0.000 0.851 32 Q CB -0.101 28.775 28.738 0.230 0.000 0.911 32 Q HN 0.702 nan 8.270 nan 0.000 0.418 33 E N -0.478 119.888 120.200 0.276 0.000 2.072 33 E HA -0.230 4.122 4.350 0.004 0.000 0.191 33 E C 2.132 179.012 176.600 0.468 0.000 0.985 33 E CA 1.201 57.810 56.400 0.348 0.000 0.801 33 E CB 0.024 29.902 29.700 0.296 0.000 0.750 33 E HN 0.464 nan 8.360 nan 0.000 0.452 34 Q N 0.168 120.175 119.800 0.345 0.000 2.002 34 Q HA -0.214 4.128 4.340 0.004 0.000 0.204 34 Q C 2.396 178.619 176.000 0.371 0.000 0.988 34 Q CA 1.718 57.734 55.803 0.356 0.000 0.843 34 Q CB -0.253 28.587 28.738 0.172 0.000 0.908 34 Q HN 0.293 nan 8.270 nan 0.000 0.420 35 L N -0.501 120.848 121.223 0.210 0.000 1.994 35 L HA -0.159 4.183 4.340 0.004 0.000 0.208 35 L C 1.787 178.593 176.870 -0.106 0.000 1.071 35 L CA 1.866 56.730 54.840 0.039 0.000 0.745 35 L CB -0.595 41.452 42.059 -0.020 0.000 0.892 35 L HN 0.278 nan 8.230 nan 0.000 0.431 36 W N -0.100 121.174 121.300 -0.043 0.000 2.425 36 W HA 0.063 4.725 4.660 0.003 0.000 0.277 36 W C 2.462 178.817 176.519 -0.273 0.000 1.231 36 W CA 1.295 58.555 57.345 -0.141 0.000 1.248 36 W CB -0.908 28.480 29.460 -0.121 0.000 1.117 36 W HN 0.303 nan 8.180 nan 0.000 0.568 37 G N -0.722 107.966 108.800 -0.186 0.000 2.408 37 G HA2 -0.214 3.748 3.960 0.004 0.000 0.217 37 G HA3 -0.214 3.748 3.960 0.004 0.000 0.217 37 G C 1.453 175.623 174.900 -1.217 0.000 1.150 37 G CA 1.629 46.017 45.100 -1.186 0.000 0.776 37 G HN 0.176 nan 8.290 nan 0.000 0.542 38 T N 1.534 115.809 114.554 -0.464 0.000 2.701 38 T HA -0.031 4.322 4.350 0.004 0.000 0.263 38 T C 2.447 177.007 174.700 -0.234 0.000 1.040 38 T CA 0.947 62.950 62.100 -0.160 0.000 1.147 38 T CB -0.266 68.640 68.868 0.063 0.000 0.865 38 T HN 0.148 nan 8.240 nan 0.000 0.426 39 L N 0.391 121.440 121.223 -0.289 0.000 2.042 39 L HA -0.102 4.240 4.340 0.004 0.000 0.210 39 L C 2.490 179.219 176.870 -0.236 0.000 1.076 39 L CA 0.881 55.534 54.840 -0.312 0.000 0.749 39 L CB -0.653 41.082 42.059 -0.540 0.000 0.893 39 L HN 0.211 nan 8.230 nan 0.000 0.432 40 L N 0.200 121.283 121.223 -0.234 0.000 2.005 40 L HA -0.123 4.219 4.340 0.004 0.000 0.207 40 L C 2.701 179.468 176.870 -0.172 0.000 1.072 40 L CA 2.067 56.807 54.840 -0.167 0.000 0.744 40 L CB -0.822 41.136 42.059 -0.167 0.000 0.895 40 L HN 0.140 nan 8.230 nan 0.000 0.433 41 A N -1.332 121.340 122.820 -0.248 0.000 1.883 41 A HA -0.241 4.081 4.320 0.004 0.000 0.217 41 A C 2.393 179.913 177.584 -0.107 0.000 1.186 41 A CA 2.301 54.241 52.037 -0.163 0.000 0.624 41 A CB -1.143 17.760 19.000 -0.162 0.000 0.822 41 A HN 0.550 nan 8.150 nan 0.000 0.444 42 S N -0.226 115.404 115.700 -0.117 0.000 2.359 42 S HA -0.079 4.393 4.470 0.004 0.000 0.224 42 S C 2.326 176.877 174.600 -0.082 0.000 1.035 42 S CA 1.300 59.445 58.200 -0.092 0.000 1.018 42 S CB -0.560 62.579 63.200 -0.102 0.000 0.876 42 S HN 0.837 nan 8.310 nan 0.000 0.448 43 A N 1.586 124.351 122.820 -0.092 0.000 1.908 43 A HA 0.025 4.347 4.320 0.004 0.000 0.218 43 A C 2.361 179.916 177.584 -0.047 0.000 1.181 43 A CA 1.852 53.848 52.037 -0.069 0.000 0.627 43 A CB -1.116 17.844 19.000 -0.067 0.000 0.818 43 A HN 0.532 nan 8.150 nan 0.000 0.445 44 A N -0.250 122.543 122.820 -0.046 0.000 1.902 44 A HA 0.187 4.509 4.320 0.004 0.000 0.217 44 A C 2.480 180.051 177.584 -0.023 0.000 1.181 44 A CA 1.975 53.996 52.037 -0.027 0.000 0.623 44 A CB -0.987 18.000 19.000 -0.022 0.000 0.818 44 A HN 1.115 nan 8.150 nan 0.000 0.443 45 A N -0.171 122.630 122.820 -0.032 0.000 2.019 45 A HA -0.088 4.234 4.320 0.004 0.000 0.219 45 A C 2.319 179.889 177.584 -0.025 0.000 1.164 45 A CA 2.300 54.321 52.037 -0.027 0.000 0.644 45 A CB -1.296 17.682 19.000 -0.037 0.000 0.805 45 A HN 0.799 nan 8.150 nan 0.000 0.449 46 T N -4.461 110.075 114.554 -0.030 0.000 3.035 46 T HA -0.043 4.309 4.350 0.004 0.000 0.268 46 T C 1.042 175.732 174.700 -0.016 0.000 1.109 46 T CA 0.830 62.915 62.100 -0.025 0.000 1.119 46 T CB -0.136 68.713 68.868 -0.030 0.000 0.900 46 T HN 0.480 nan 8.240 nan 0.000 0.503 47 R N 0.129 120.621 120.500 -0.013 0.000 3.994 47 R HA -0.131 4.211 4.340 0.004 0.000 0.403 47 R C -0.212 176.085 176.300 -0.006 0.000 1.126 47 R CA 0.897 56.993 56.100 -0.007 0.000 1.143 47 R CB -3.068 27.230 30.300 -0.003 0.000 1.695 47 R HN 0.632 nan 8.270 nan 0.000 0.555 48 N N 2.257 120.951 118.700 -0.010 0.000 2.406 48 N HA 0.101 4.843 4.740 0.004 0.000 0.251 48 N C -1.089 174.417 175.510 -0.007 0.000 1.069 48 N CA -1.432 51.613 53.050 -0.008 0.000 0.947 48 N CB 1.206 39.686 38.487 -0.011 0.000 1.111 48 N HN -0.030 nan 8.380 nan 0.000 0.497 49 P HA -0.195 nan 4.420 nan 0.000 0.217 49 P C 1.158 178.458 177.300 0.000 0.000 1.150 49 P CA 1.190 64.290 63.100 0.000 0.000 0.832 49 P CB 0.481 32.182 31.700 0.002 0.000 0.787 50 Q N 0.189 119.989 119.800 -0.001 0.000 2.050 50 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 50 Q C 2.182 178.181 176.000 -0.002 0.000 0.980 50 Q CA 1.703 57.506 55.803 -0.000 0.000 0.840 50 Q CB -0.431 28.306 28.738 -0.002 0.000 0.898 50 Q HN -0.008 nan 8.270 nan 0.000 0.424 51 V N 1.155 121.064 119.914 -0.009 0.000 2.343 51 V HA -0.247 3.875 4.120 0.004 0.000 0.247 51 V C 2.300 178.386 176.094 -0.013 0.000 1.051 51 V CA 1.513 63.803 62.300 -0.017 0.000 1.036 51 V CB -0.588 31.218 31.823 -0.029 0.000 0.654 51 V HN 0.430 nan 8.190 nan 0.000 0.451 52 L N 0.861 122.078 121.223 -0.010 0.000 2.072 52 L HA 0.031 4.373 4.340 0.004 0.000 0.205 52 L C 2.428 179.305 176.870 0.011 0.000 1.079 52 L CA 2.245 57.083 54.840 -0.004 0.000 0.752 52 L CB -1.008 41.048 42.059 -0.006 0.000 0.906 52 L HN 0.196 nan 8.230 nan 0.000 0.436 53 A N -0.632 122.195 122.820 0.012 0.000 1.902 53 A HA -0.206 4.116 4.320 0.004 0.000 0.217 53 A C 1.950 179.551 177.584 0.028 0.000 1.181 53 A CA 1.969 54.017 52.037 0.018 0.000 0.623 53 A CB -0.773 18.235 19.000 0.013 0.000 0.818 53 A HN 0.531 nan 8.150 nan 0.000 0.443 54 D N -0.142 120.275 120.400 0.028 0.000 2.103 54 D HA -0.036 4.606 4.640 0.004 0.000 0.199 54 D C 1.864 178.211 176.300 0.080 0.000 0.978 54 D CA 0.955 54.981 54.000 0.043 0.000 0.829 54 D CB -0.353 40.466 40.800 0.031 0.000 0.981 54 D HN 0.484 nan 8.370 nan 0.000 0.464 55 I N 0.988 121.602 120.570 0.073 0.000 2.315 55 I HA -0.131 4.041 4.170 0.004 0.000 0.248 55 I C 2.429 178.653 176.117 0.179 0.000 1.117 55 I CA 1.184 62.566 61.300 0.137 0.000 1.404 55 I CB -0.363 37.654 38.000 0.027 0.000 1.071 55 I HN 0.020 nan 8.210 nan 0.000 0.419 56 G N 0.488 109.344 108.800 0.093 0.000 2.432 56 G HA2 -0.216 3.746 3.960 0.004 0.000 0.219 56 G HA3 -0.216 3.746 3.960 0.004 0.000 0.219 56 G C 1.857 176.797 174.900 0.066 0.000 1.135 56 G CA 0.767 45.911 45.100 0.074 0.000 0.767 56 G HN 0.484 nan 8.290 nan 0.000 0.550 57 A N 0.823 123.681 122.820 0.062 0.000 1.933 57 A HA 0.000 4.322 4.320 0.004 0.000 0.218 57 A C 2.145 179.747 177.584 0.030 0.000 1.175 57 A CA 1.756 53.816 52.037 0.039 0.000 0.628 57 A CB -0.226 18.796 19.000 0.036 0.000 0.814 57 A HN 0.457 nan 8.150 nan 0.000 0.444 58 E N -0.596 119.647 120.200 0.072 0.000 2.400 58 E HA 0.177 4.529 4.350 0.004 0.000 0.195 58 E C 2.074 178.615 176.600 -0.098 0.000 1.012 58 E CA 0.445 56.853 56.400 0.014 0.000 0.875 58 E CB -0.096 29.670 29.700 0.110 0.000 0.859 58 E HN 0.580 nan 8.360 nan 0.000 0.498 59 A N 1.877 124.719 122.820 0.036 0.000 1.978 59 A HA -0.194 4.128 4.320 0.004 0.000 0.220 59 A C 2.469 180.007 177.584 -0.077 0.000 1.170 59 A CA 1.973 54.027 52.037 0.028 0.000 0.636 59 A CB -1.083 18.018 19.000 0.168 0.000 0.810 59 A HN 0.363 nan 8.150 nan 0.000 0.448 60 T N -2.242 112.266 114.554 -0.076 0.000 2.849 60 T HA -0.155 4.197 4.350 0.004 0.000 0.270 60 T C 1.010 175.607 174.700 -0.172 0.000 1.066 60 T CA 1.593 63.633 62.100 -0.100 0.000 1.130 60 T CB -0.387 68.437 68.868 -0.073 0.000 0.864 60 T HN 0.418 nan 8.240 nan 0.000 0.481 61 D N 0.485 120.718 120.400 -0.277 0.000 2.349 61 D HA 0.087 4.729 4.640 0.004 0.000 0.215 61 D C 1.056 176.940 176.300 -0.694 0.000 1.016 61 D CA 0.625 54.355 54.000 -0.451 0.000 0.870 61 D CB -0.000 40.478 40.800 -0.536 0.000 0.917 61 D HN 0.651 nan 8.370 nan 0.000 0.524 62 H N -1.261 117.550 119.070 -0.432 0.000 3.046 62 H HA 0.375 4.933 4.556 0.004 0.000 0.262 62 H C 0.059 175.275 175.328 -0.186 0.000 1.044 62 H CA 0.045 55.834 56.048 -0.431 0.000 1.209 62 H CB 1.212 30.383 29.762 -0.984 0.000 1.507 62 H HN -0.104 nan 8.280 nan 0.000 0.507 63 L N 0.581 121.775 121.223 -0.048 0.000 2.409 63 L HA 0.405 4.747 4.340 0.004 0.000 0.262 63 L C -0.022 176.827 176.870 -0.035 0.000 0.992 63 L CA -1.143 53.700 54.840 0.004 0.000 0.817 63 L CB 2.310 44.381 42.059 0.021 0.000 1.350 63 L HN 0.086 nan 8.230 nan 0.000 0.411 64 S N 0.699 116.392 115.700 -0.012 0.000 2.624 64 S HA 0.410 4.882 4.470 0.004 0.000 0.263 64 S C 1.169 175.711 174.600 -0.096 0.000 1.287 64 S CA 0.004 58.180 58.200 -0.040 0.000 0.990 64 S CB 1.479 64.674 63.200 -0.008 0.000 0.950 64 S HN 0.742 nan 8.310 nan 0.000 0.561 65 A N 1.323 124.057 122.820 -0.143 0.000 1.908 65 A HA 0.094 4.416 4.320 0.004 0.000 0.218 65 A C 2.398 179.709 177.584 -0.455 0.000 1.181 65 A CA 1.930 53.769 52.037 -0.331 0.000 0.627 65 A CB -1.726 17.137 19.000 -0.229 0.000 0.818 65 A HN 1.352 nan 8.150 nan 0.000 0.445 66 A N -0.344 122.387 122.820 -0.149 0.000 1.930 66 A HA 0.198 4.520 4.320 0.004 0.000 0.217 66 A C 2.472 180.103 177.584 0.078 0.000 1.175 66 A CA 1.970 54.007 52.037 0.001 0.000 0.627 66 A CB -0.887 18.149 19.000 0.059 0.000 0.815 66 A HN 1.013 nan 8.150 nan 0.000 0.443 67 A N -0.282 122.585 122.820 0.078 0.000 1.873 67 A HA -0.109 4.213 4.320 0.004 0.000 0.215 67 A C 2.222 179.849 177.584 0.071 0.000 1.186 67 A CA 1.597 53.754 52.037 0.201 0.000 0.616 67 A CB -0.422 18.696 19.000 0.196 0.000 0.823 67 A HN 0.492 nan 8.150 nan 0.000 0.442 68 R N -1.000 119.465 120.500 -0.058 0.000 2.083 68 R HA -0.142 4.200 4.340 0.004 0.000 0.237 68 R C 2.102 178.427 176.300 0.041 0.000 1.137 68 R CA 2.028 58.079 56.100 -0.083 0.000 0.951 68 R CB -0.572 29.651 30.300 -0.128 0.000 0.851 68 R HN 0.807 nan 8.270 nan 0.000 0.434 69 H N -1.009 118.101 119.070 0.068 0.000 2.387 69 H HA -0.068 4.490 4.556 0.003 0.000 0.299 69 H C 1.997 177.418 175.328 0.155 0.000 1.090 69 H CA 0.708 56.808 56.048 0.087 0.000 1.332 69 H CB 0.015 29.823 29.762 0.078 0.000 1.386 69 H HN 0.337 nan 8.280 nan 0.000 0.516 70 A N 1.076 124.107 122.820 0.352 0.000 1.930 70 A HA -0.057 4.265 4.320 0.004 0.000 0.217 70 A C 2.509 180.436 177.584 0.571 0.000 1.175 70 A CA 1.188 53.531 52.037 0.508 0.000 0.627 70 A CB -0.692 18.673 19.000 0.607 0.000 0.815 70 A HN 0.460 nan 8.150 nan 0.000 0.443 71 A N -0.553 122.412 122.820 0.242 0.000 1.873 71 A HA 0.052 4.374 4.320 0.004 0.000 0.215 71 A C 1.961 179.558 177.584 0.022 0.000 1.186 71 A CA 1.567 53.558 52.037 -0.077 0.000 0.616 71 A CB -0.541 18.097 19.000 -0.602 0.000 0.823 71 A HN 0.371 nan 8.150 nan 0.000 0.442 72 L N 0.043 121.299 121.223 0.054 0.000 2.083 72 L HA -0.058 4.284 4.340 0.004 0.000 0.209 72 L C 2.644 179.582 176.870 0.115 0.000 1.083 72 L CA 1.806 56.686 54.840 0.066 0.000 0.752 72 L CB -1.315 40.794 42.059 0.084 0.000 0.899 72 L HN 0.413 nan 8.230 nan 0.000 0.433 73 G N -1.566 107.354 108.800 0.200 0.000 2.421 73 G HA2 -0.131 3.831 3.960 0.004 0.000 0.217 73 G HA3 -0.131 3.831 3.960 0.004 0.000 0.217 73 G C 1.691 176.759 174.900 0.280 0.000 1.143 73 G CA 0.703 45.946 45.100 0.238 0.000 0.784 73 G HN 0.484 nan 8.290 nan 0.000 0.541 74 A N 1.213 124.188 122.820 0.259 0.000 1.930 74 A HA 0.301 4.623 4.320 0.004 0.000 0.217 74 A C 2.788 180.371 177.584 -0.002 0.000 1.175 74 A CA 2.091 54.111 52.037 -0.029 0.000 0.627 74 A CB -0.692 18.095 19.000 -0.356 0.000 0.815 74 A HN 0.668 nan 8.150 nan 0.000 0.443 75 A N -0.075 122.758 122.820 0.022 0.000 1.877 75 A HA 0.175 4.497 4.320 0.004 0.000 0.216 75 A C 2.521 180.130 177.584 0.041 0.000 1.186 75 A CA 2.094 54.139 52.037 0.012 0.000 0.620 75 A CB -1.053 17.948 19.000 0.002 0.000 0.822 75 A HN 1.016 nan 8.150 nan 0.000 0.443 76 A N -0.451 122.408 122.820 0.066 0.000 1.877 76 A HA -0.090 4.232 4.320 0.004 0.000 0.216 76 A C 2.119 179.754 177.584 0.086 0.000 1.186 76 A CA 1.756 53.834 52.037 0.069 0.000 0.620 76 A CB -0.602 18.442 19.000 0.073 0.000 0.822 76 A HN 0.542 nan 8.150 nan 0.000 0.443 77 I N -0.845 119.799 120.570 0.124 0.000 2.315 77 I HA -0.183 3.989 4.170 0.004 0.000 0.248 77 I C 2.198 178.401 176.117 0.143 0.000 1.117 77 I CA 1.312 62.700 61.300 0.147 0.000 1.404 77 I CB -0.164 37.971 38.000 0.224 0.000 1.071 77 I HN 0.212 nan 8.210 nan 0.000 0.419 78 M N -0.206 119.463 119.600 0.115 0.000 2.319 78 M HA 0.007 4.489 4.480 0.004 0.000 0.265 78 M C 2.314 178.674 176.300 0.100 0.000 1.068 78 M CA 1.267 56.636 55.300 0.115 0.000 1.118 78 M CB -2.011 30.618 32.600 0.048 0.000 1.395 78 M HN 0.364 nan 8.290 nan 0.000 0.435 79 G N 0.080 108.924 108.800 0.073 0.000 2.442 79 G HA2 -0.245 3.717 3.960 0.004 0.000 0.219 79 G HA3 -0.245 3.717 3.960 0.004 0.000 0.219 79 G C 1.641 176.583 174.900 0.069 0.000 1.141 79 G CA 0.915 46.050 45.100 0.058 0.000 0.763 79 G HN 0.447 nan 8.290 nan 0.000 0.554 80 M N 0.086 119.735 119.600 0.082 0.000 2.191 80 M HA 0.072 4.554 4.480 0.004 0.000 0.262 80 M C 2.302 178.675 176.300 0.121 0.000 1.083 80 M CA 1.199 56.545 55.300 0.077 0.000 1.154 80 M CB -0.085 32.546 32.600 0.052 0.000 1.344 80 M HN 0.084 nan 8.290 nan 0.000 0.431 81 N N 1.477 120.288 118.700 0.184 0.000 2.149 81 N HA -0.143 4.599 4.740 0.004 0.000 0.188 81 N C 1.159 176.888 175.510 0.365 0.000 1.019 81 N CA 1.808 55.063 53.050 0.341 0.000 0.857 81 N CB -0.817 37.947 38.487 0.462 0.000 0.997 81 N HN 0.548 nan 8.380 nan 0.000 0.426 82 N N -0.419 118.418 118.700 0.229 0.000 2.223 82 N HA -0.072 4.670 4.740 0.004 0.000 0.185 82 N C 1.385 176.948 175.510 0.088 0.000 1.016 82 N CA 0.528 53.673 53.050 0.158 0.000 0.863 82 N CB 0.200 38.743 38.487 0.093 0.000 0.983 82 N HN 0.005 nan 8.380 nan 0.000 0.429 83 V N 0.535 120.497 119.914 0.080 0.000 2.302 83 V HA -0.152 3.971 4.120 0.004 0.000 0.243 83 V C 1.743 177.828 176.094 -0.014 0.000 1.036 83 V CA 1.211 63.527 62.300 0.026 0.000 1.020 83 V CB -0.578 31.269 31.823 0.040 0.000 0.657 83 V HN 0.221 nan 8.190 nan 0.000 0.453 84 F N 0.526 120.394 119.950 -0.137 0.000 2.046 84 F HA -0.256 4.273 4.527 0.003 0.000 0.297 84 F C 2.313 177.911 175.800 -0.337 0.000 1.123 84 F CA 1.980 59.815 58.000 -0.275 0.000 1.199 84 F CB -0.587 38.162 39.000 -0.418 0.000 0.972 84 F HN 0.175 nan 8.300 nan 0.000 0.474 85 Y N 0.270 120.497 120.300 -0.122 0.000 2.274 85 Y HA -0.163 4.389 4.550 0.003 0.000 0.290 85 Y C 2.731 178.382 175.900 -0.414 0.000 1.145 85 Y CA 1.767 59.661 58.100 -0.342 0.000 1.203 85 Y CB -0.851 37.521 38.460 -0.146 0.000 0.984 85 Y HN 0.090 nan 8.280 nan 0.000 0.533 86 R N 0.131 120.504 120.500 -0.212 0.000 2.075 86 R HA -0.097 4.245 4.340 0.004 0.000 0.232 86 R C 2.515 178.384 176.300 -0.718 0.000 1.126 86 R CA 1.344 57.158 56.100 -0.476 0.000 0.963 86 R CB -0.769 29.285 30.300 -0.411 0.000 0.858 86 R HN 0.398 nan 8.270 nan 0.000 0.435 87 G N 0.619 109.133 108.800 -0.477 0.000 2.446 87 G HA2 -0.309 3.653 3.960 0.004 0.000 0.217 87 G HA3 -0.309 3.653 3.960 0.004 0.000 0.217 87 G C 1.530 176.208 174.900 -0.371 0.000 1.168 87 G CA 0.724 45.613 45.100 -0.352 0.000 0.771 87 G HN 0.317 nan 8.290 nan 0.000 0.551 88 R N 0.156 120.342 120.500 -0.523 0.000 2.091 88 R HA -0.059 4.283 4.340 0.004 0.000 0.238 88 R C 2.774 178.936 176.300 -0.230 0.000 1.136 88 R CA 1.551 57.391 56.100 -0.434 0.000 0.959 88 R CB -0.622 29.327 30.300 -0.585 0.000 0.856 88 R HN 0.348 nan 8.270 nan 0.000 0.437 89 G N -0.282 108.361 108.800 -0.263 0.000 2.408 89 G HA2 -0.216 3.746 3.960 0.004 0.000 0.217 89 G HA3 -0.216 3.746 3.960 0.004 0.000 0.217 89 G C 0.989 175.903 174.900 0.023 0.000 1.150 89 G CA 0.285 45.305 45.100 -0.134 0.000 0.776 89 G HN 0.239 nan 8.290 nan 0.000 0.542 90 F N 0.711 120.623 119.950 -0.063 0.000 2.451 90 F HA 0.187 4.716 4.527 0.003 0.000 0.299 90 F C 2.191 177.967 175.800 -0.041 0.000 1.101 90 F CA -0.038 57.934 58.000 -0.047 0.000 1.436 90 F CB -0.291 38.673 39.000 -0.060 0.000 1.074 90 F HN 0.065 nan 8.300 nan 0.000 0.553 91 L N -0.013 121.282 121.223 0.121 0.000 2.629 91 L HA 0.084 4.426 4.340 0.004 0.000 0.230 91 L C 0.145 177.081 176.870 0.109 0.000 1.151 91 L CA 0.086 54.983 54.840 0.095 0.000 0.924 91 L CB -0.579 41.507 42.059 0.045 0.000 1.137 91 L HN -0.016 nan 8.230 nan 0.000 0.457 92 E N 0.510 120.765 120.200 0.091 0.000 2.230 92 E HA -0.240 4.112 4.350 0.004 0.000 0.206 92 E C 1.243 177.884 176.600 0.068 0.000 1.309 92 E CA 0.805 57.249 56.400 0.074 0.000 0.697 92 E CB -1.881 27.858 29.700 0.066 0.000 1.146 92 E HN 0.688 nan 8.360 nan 0.000 0.363 93 G N 0.897 109.733 108.800 0.060 0.000 2.256 93 G HA2 -0.468 3.494 3.960 0.004 0.000 0.279 93 G HA3 -0.468 3.494 3.960 0.004 0.000 0.279 93 G C 0.970 175.915 174.900 0.074 0.000 0.998 93 G CA 1.136 46.271 45.100 0.059 0.000 0.720 93 G HN 0.519 nan 8.290 nan 0.000 0.521 94 R N -1.031 119.540 120.500 0.118 0.000 2.328 94 R HA 0.075 4.417 4.340 0.004 0.000 0.207 94 R C 0.874 177.160 176.300 -0.024 0.000 1.056 94 R CA 1.163 57.306 56.100 0.072 0.000 1.016 94 R CB -0.091 30.288 30.300 0.132 0.000 0.872 94 R HN 0.529 nan 8.270 nan 0.000 0.471 95 Y N -1.385 118.899 120.300 -0.026 0.000 2.738 95 Y HA 0.209 4.761 4.550 0.004 0.000 0.249 95 Y C 0.322 176.215 175.900 -0.011 0.000 1.157 95 Y CA -0.733 57.352 58.100 -0.024 0.000 1.189 95 Y CB 0.820 39.248 38.460 -0.054 0.000 1.262 95 Y HN 0.035 nan 8.280 nan 0.000 0.554 96 D N 0.399 120.863 120.400 0.108 0.000 2.269 96 D HA -0.158 4.485 4.640 0.004 0.000 0.208 96 D C 1.783 178.131 176.300 0.081 0.000 0.963 96 D CA 1.604 55.657 54.000 0.088 0.000 0.864 96 D CB 0.042 40.881 40.800 0.065 0.000 0.936 96 D HN 0.472 nan 8.370 nan 0.000 0.505 97 D N 0.027 120.457 120.400 0.050 0.000 2.348 97 D HA -0.115 4.527 4.640 0.004 0.000 0.216 97 D C 0.505 176.834 176.300 0.049 0.000 0.970 97 D CA 0.209 54.231 54.000 0.036 0.000 0.889 97 D CB 0.025 40.827 40.800 0.003 0.000 0.912 97 D HN 0.234 nan 8.370 nan 0.000 0.524 98 L N 1.089 122.358 121.223 0.077 0.000 2.326 98 L HA 0.303 4.646 4.340 0.004 0.000 0.278 98 L C 0.777 177.714 176.870 0.113 0.000 1.092 98 L CA -0.715 54.181 54.840 0.093 0.000 0.810 98 L CB 1.172 43.311 42.059 0.133 0.000 1.153 98 L HN -0.320 nan 8.230 nan 0.000 0.439 99 R N 3.322 123.869 120.500 0.079 0.000 2.351 99 R HA 0.107 4.449 4.340 0.004 0.000 0.318 99 R C -1.368 174.959 176.300 0.046 0.000 1.055 99 R CA -1.319 54.818 56.100 0.062 0.000 0.968 99 R CB 0.430 30.750 30.300 0.034 0.000 0.974 99 R HN 0.437 nan 8.270 nan 0.000 0.439 100 P HA -0.129 nan 4.420 nan 0.000 0.215 100 P C 0.659 177.833 177.300 -0.211 0.000 1.157 100 P CA 1.499 64.492 63.100 -0.180 0.000 0.874 100 P CB 0.247 31.726 31.700 -0.368 0.000 0.790 101 G N -1.720 107.003 108.800 -0.128 0.000 2.153 101 G HA2 -0.255 3.707 3.960 0.004 0.000 0.252 101 G HA3 -0.255 3.707 3.960 0.004 0.000 0.252 101 G C -0.089 174.730 174.900 -0.134 0.000 0.994 101 G CA -0.103 44.939 45.100 -0.098 0.000 0.698 101 G HN 0.302 nan 8.290 nan 0.000 0.521 102 L N 0.274 121.373 121.223 -0.207 0.000 2.265 102 L HA 0.456 4.798 4.340 0.004 0.000 0.288 102 L C 1.153 177.967 176.870 -0.093 0.000 1.058 102 L CA -0.899 53.824 54.840 -0.194 0.000 0.809 102 L CB 1.237 43.091 42.059 -0.341 0.000 1.179 102 L HN 0.223 nan 8.230 nan 0.000 0.429 103 R N 5.188 125.654 120.500 -0.056 0.000 2.389 103 R HA 0.359 4.701 4.340 0.004 0.000 0.295 103 R C -0.016 176.288 176.300 0.006 0.000 1.075 103 R CA -0.010 56.078 56.100 -0.019 0.000 1.005 103 R CB 0.509 30.801 30.300 -0.014 0.000 0.987 103 R HN 0.762 nan 8.270 nan 0.000 0.452 104 M N 2.704 122.321 119.600 0.028 0.000 4.590 104 M HA 0.249 4.731 4.480 0.004 0.000 0.545 104 M C -0.725 175.605 176.300 0.050 0.000 2.120 104 M CA -0.680 54.657 55.300 0.062 0.000 0.513 104 M CB 0.754 33.419 32.600 0.108 0.000 1.450 104 M HN 0.357 nan 8.290 nan 0.000 0.599 105 N N 1.941 120.653 118.700 0.020 0.000 2.137 105 N HA -0.121 4.621 4.740 0.004 0.000 0.190 105 N C 1.556 177.042 175.510 -0.040 0.000 1.017 105 N CA 1.510 54.557 53.050 -0.005 0.000 0.859 105 N CB -0.122 38.359 38.487 -0.010 0.000 1.002 105 N HN 0.709 nan 8.380 nan 0.000 0.428 106 I N 0.578 121.124 120.570 -0.040 0.000 2.315 106 I HA -0.259 3.913 4.170 0.004 0.000 0.251 106 I C 1.560 177.478 176.117 -0.332 0.000 1.125 106 I CA 1.133 62.349 61.300 -0.140 0.000 1.392 106 I CB 0.002 37.981 38.000 -0.035 0.000 1.065 106 I HN 0.103 nan 8.210 nan 0.000 0.424 107 I N 0.761 121.265 120.570 -0.111 0.000 2.286 107 I HA -0.256 3.916 4.170 0.004 0.000 0.248 107 I C 2.608 178.660 176.117 -0.108 0.000 1.115 107 I CA 1.311 62.586 61.300 -0.041 0.000 1.392 107 I CB -0.519 37.608 38.000 0.212 0.000 1.065 107 I HN 0.286 nan 8.210 nan 0.000 0.418 108 A N -0.195 122.580 122.820 -0.074 0.000 2.021 108 A HA 0.023 4.345 4.320 0.004 0.000 0.216 108 A C 1.049 178.572 177.584 -0.102 0.000 1.163 108 A CA 0.870 52.873 52.037 -0.057 0.000 0.676 108 A CB -0.050 18.937 19.000 -0.022 0.000 0.818 108 A HN 0.387 nan 8.150 nan 0.000 0.453 109 N N -0.150 118.461 118.700 -0.149 0.000 2.752 109 N HA 0.178 4.920 4.740 0.004 0.000 0.260 109 N C -2.478 172.904 175.510 -0.213 0.000 1.562 109 N CA -0.745 52.220 53.050 -0.142 0.000 0.788 109 N CB 1.476 39.915 38.487 -0.080 0.000 1.192 109 N HN 0.243 nan 8.380 nan 0.000 0.503 110 P HA 0.049 nan 4.420 nan 0.000 0.233 110 P C 0.909 178.133 177.300 -0.126 0.000 1.167 110 P CA 0.928 63.766 63.100 -0.438 0.000 0.770 110 P CB 0.609 31.783 31.700 -0.877 0.000 0.837 111 G N 0.326 109.081 108.800 -0.076 0.000 2.175 111 G HA2 -0.202 3.760 3.960 0.004 0.000 0.244 111 G HA3 -0.202 3.760 3.960 0.004 0.000 0.244 111 G C 0.048 174.966 174.900 0.029 0.000 0.982 111 G CA 0.233 45.332 45.100 -0.000 0.000 0.641 111 G HN 0.554 nan 8.290 nan 0.000 0.527 112 I N -4.070 116.511 120.570 0.019 0.000 3.279 112 I HA 0.788 4.960 4.170 0.004 0.000 0.315 112 I C -2.769 173.343 176.117 -0.009 0.000 1.225 112 I CA -3.262 58.062 61.300 0.040 0.000 0.947 112 I CB 0.545 38.620 38.000 0.125 0.000 1.293 112 I HN -0.143 nan 8.210 nan 0.000 0.468 113 P HA 0.134 nan 4.420 nan 0.000 0.260 113 P C -0.023 177.230 177.300 -0.077 0.000 1.185 113 P CA 0.016 63.088 63.100 -0.047 0.000 0.763 113 P CB 0.430 32.102 31.700 -0.047 0.000 0.776 114 K N 3.014 123.382 120.400 -0.054 0.000 2.160 114 K HA -0.219 4.103 4.320 0.004 0.000 0.206 114 K C 1.912 178.473 176.600 -0.065 0.000 1.047 114 K CA 1.678 57.950 56.287 -0.027 0.000 0.930 114 K CB -0.392 32.102 32.500 -0.011 0.000 0.720 114 K HN 0.479 nan 8.250 nan 0.000 0.450 115 A N 2.084 124.842 122.820 -0.103 0.000 1.917 115 A HA -0.240 4.082 4.320 0.004 0.000 0.219 115 A C 1.804 179.228 177.584 -0.267 0.000 1.182 115 A CA 1.885 53.837 52.037 -0.142 0.000 0.633 115 A CB -0.425 18.507 19.000 -0.114 0.000 0.819 115 A HN 0.261 nan 8.150 nan 0.000 0.448 116 N N -1.380 117.088 118.700 -0.388 0.000 2.207 116 N HA -0.060 4.683 4.740 0.004 0.000 0.182 116 N C 1.421 176.143 175.510 -1.314 0.000 1.020 116 N CA 1.217 53.753 53.050 -0.857 0.000 0.858 116 N CB -0.610 37.351 38.487 -0.877 0.000 0.991 116 N HN 0.492 nan 8.380 nan 0.000 0.427 117 F N 2.613 122.037 119.950 -0.877 0.000 2.126 117 F HA -0.135 4.394 4.527 0.004 0.000 0.299 117 F C 2.148 177.765 175.800 -0.305 0.000 1.096 117 F CA 1.358 59.068 58.000 -0.483 0.000 1.255 117 F CB 0.074 38.968 39.000 -0.177 0.000 0.997 117 F HN -0.044 nan 8.300 nan 0.000 0.479 118 E N 0.090 120.175 120.200 -0.191 0.000 2.106 118 E HA -0.196 4.156 4.350 0.004 0.000 0.192 118 E C 2.247 178.717 176.600 -0.216 0.000 0.984 118 E CA 1.023 57.323 56.400 -0.166 0.000 0.806 118 E CB -0.804 28.886 29.700 -0.017 0.000 0.750 118 E HN 0.411 nan 8.360 nan 0.000 0.458 119 L N 0.262 121.312 121.223 -0.289 0.000 2.046 119 L HA -0.142 4.200 4.340 0.004 0.000 0.208 119 L C 2.015 178.905 176.870 0.033 0.000 1.077 119 L CA 1.495 56.237 54.840 -0.164 0.000 0.747 119 L CB -0.505 41.413 42.059 -0.236 0.000 0.896 119 L HN 0.146 nan 8.230 nan 0.000 0.432 120 W N -0.772 120.454 121.300 -0.124 0.000 2.418 120 W HA 0.012 4.674 4.660 0.004 0.000 0.292 120 W C 2.722 179.084 176.519 -0.261 0.000 1.213 120 W CA 0.892 58.135 57.345 -0.170 0.000 1.283 120 W CB -1.731 27.606 29.460 -0.204 0.000 1.119 120 W HN 0.163 nan 8.180 nan 0.000 0.542 121 S N 0.605 116.140 115.700 -0.275 0.000 2.382 121 S HA -0.186 4.287 4.470 0.004 0.000 0.228 121 S C 1.618 176.065 174.600 -0.254 0.000 1.027 121 S CA 1.425 59.359 58.200 -0.443 0.000 0.991 121 S CB -0.857 61.799 63.200 -0.907 0.000 0.823 121 S HN 0.209 nan 8.310 nan 0.000 0.469 122 F N 2.759 122.545 119.950 -0.274 0.000 2.069 122 F HA -0.156 4.373 4.527 0.003 0.000 0.298 122 F C 2.347 178.128 175.800 -0.030 0.000 1.113 122 F CA 1.208 59.168 58.000 -0.068 0.000 1.214 122 F CB -0.820 38.166 39.000 -0.022 0.000 0.978 122 F HN 0.174 nan 8.300 nan 0.000 0.474 123 A N -0.008 122.854 122.820 0.070 0.000 1.883 123 A HA -0.164 4.158 4.320 0.004 0.000 0.217 123 A C 2.295 179.806 177.584 -0.122 0.000 1.186 123 A CA 2.199 54.214 52.037 -0.037 0.000 0.624 123 A CB -1.456 17.597 19.000 0.089 0.000 0.822 123 A HN 0.311 nan 8.150 nan 0.000 0.444 124 V N -0.107 119.756 119.914 -0.084 0.000 2.427 124 V HA -0.195 3.927 4.120 0.004 0.000 0.248 124 V C 2.708 178.748 176.094 -0.090 0.000 1.051 124 V CA 2.200 64.454 62.300 -0.078 0.000 1.048 124 V CB -0.715 31.073 31.823 -0.058 0.000 0.666 124 V HN 0.557 nan 8.190 nan 0.000 0.456 125 S N 0.276 115.909 115.700 -0.112 0.000 2.419 125 S HA -0.127 4.345 4.470 0.004 0.000 0.233 125 S C 2.163 176.668 174.600 -0.157 0.000 1.016 125 S CA 1.284 59.431 58.200 -0.088 0.000 0.974 125 S CB -0.346 62.836 63.200 -0.030 0.000 0.786 125 S HN 0.660 nan 8.310 nan 0.000 0.492 126 A N 1.316 123.973 122.820 -0.271 0.000 1.929 126 A HA 0.084 4.407 4.320 0.004 0.000 0.216 126 A C 2.010 179.508 177.584 -0.142 0.000 1.176 126 A CA 0.830 52.711 52.037 -0.259 0.000 0.628 126 A CB -0.516 18.267 19.000 -0.361 0.000 0.816 126 A HN 0.481 nan 8.150 nan 0.000 0.444 127 I N 0.024 120.523 120.570 -0.117 0.000 2.315 127 I HA -0.195 3.977 4.170 0.004 0.000 0.248 127 I C 1.808 177.897 176.117 -0.047 0.000 1.117 127 I CA 0.959 62.215 61.300 -0.074 0.000 1.404 127 I CB -0.327 37.634 38.000 -0.065 0.000 1.071 127 I HN 0.281 nan 8.210 nan 0.000 0.419 128 N N 0.836 119.513 118.700 -0.039 0.000 2.376 128 N HA 0.001 4.743 4.740 0.004 0.000 0.177 128 N C 1.065 176.571 175.510 -0.007 0.000 1.024 128 N CA 1.162 54.204 53.050 -0.013 0.000 0.893 128 N CB 0.136 38.624 38.487 0.002 0.000 0.980 128 N HN 0.402 nan 8.380 nan 0.000 0.439 129 G N 1.069 109.855 108.800 -0.024 0.000 2.545 129 G HA2 -0.216 3.746 3.960 0.004 0.000 0.279 129 G HA3 -0.216 3.746 3.960 0.004 0.000 0.279 129 G C -0.418 174.480 174.900 -0.003 0.000 1.131 129 G CA 0.007 45.100 45.100 -0.012 0.000 1.100 129 G HN 0.452 nan 8.290 nan 0.000 0.525 130 C N 1.545 120.837 119.300 -0.013 0.000 2.316 130 C HA 0.784 5.247 4.460 0.004 0.000 0.324 130 C C 1.978 176.968 174.990 0.000 0.000 1.226 130 C CA 0.490 59.503 59.018 -0.009 0.000 1.450 130 C CB 0.715 28.476 27.740 0.034 0.000 2.123 130 C HN 1.040 nan 8.230 nan 0.000 0.454 131 S N 2.693 118.392 115.700 -0.001 0.000 2.359 131 S HA -0.247 4.225 4.470 0.004 0.000 0.224 131 S C 1.735 176.343 174.600 0.014 0.000 1.035 131 S CA 2.430 60.638 58.200 0.012 0.000 1.018 131 S CB -0.574 62.644 63.200 0.031 0.000 0.876 131 S HN 1.014 nan 8.310 nan 0.000 0.448 132 H N 0.107 119.141 119.070 -0.060 0.000 2.289 132 H HA -0.113 4.445 4.556 0.003 0.000 0.296 132 H C 2.326 177.584 175.328 -0.118 0.000 1.091 132 H CA 2.510 58.510 56.048 -0.080 0.000 1.274 132 H CB -0.882 28.838 29.762 -0.069 0.000 1.364 132 H HN 0.498 nan 8.280 nan 0.000 0.490 133 C N -0.246 119.042 119.300 -0.019 0.000 2.446 133 C HA -0.068 4.394 4.460 0.004 0.000 0.277 133 C C 2.846 177.816 174.990 -0.033 0.000 1.275 133 C CA 0.787 59.756 59.018 -0.082 0.000 1.727 133 C CB -1.205 26.623 27.740 0.146 0.000 2.010 133 C HN 0.615 nan 8.230 nan 0.000 0.486 134 L N 0.838 122.070 121.223 0.015 0.000 2.012 134 L HA -0.120 4.222 4.340 0.004 0.000 0.210 134 L C 2.524 179.480 176.870 0.144 0.000 1.073 134 L CA 1.897 56.765 54.840 0.047 0.000 0.748 134 L CB -0.573 41.440 42.059 -0.078 0.000 0.891 134 L HN 0.196 nan 8.230 nan 0.000 0.431 135 V N -0.331 119.592 119.914 0.015 0.000 2.343 135 V HA -0.289 3.833 4.120 0.004 0.000 0.247 135 V C 2.716 178.781 176.094 -0.049 0.000 1.051 135 V CA 1.605 63.907 62.300 0.003 0.000 1.036 135 V CB -1.282 30.503 31.823 -0.064 0.000 0.654 135 V HN 0.594 nan 8.190 nan 0.000 0.451 136 A N -0.866 121.812 122.820 -0.237 0.000 1.877 136 A HA -0.244 4.078 4.320 0.004 0.000 0.216 136 A C 2.120 179.608 177.584 -0.159 0.000 1.186 136 A CA 1.859 53.714 52.037 -0.305 0.000 0.620 136 A CB -0.759 17.875 19.000 -0.610 0.000 0.822 136 A HN 0.659 nan 8.150 nan 0.000 0.443 137 H N -0.832 118.268 119.070 0.050 0.000 2.389 137 H HA -0.066 4.492 4.556 0.004 0.000 0.299 137 H C 2.092 177.464 175.328 0.073 0.000 1.081 137 H CA 1.386 57.492 56.048 0.096 0.000 1.345 137 H CB -0.192 29.672 29.762 0.170 0.000 1.393 137 H HN 0.587 nan 8.280 nan 0.000 0.520 138 E N 1.017 121.357 120.200 0.233 0.000 2.077 138 E HA -0.204 4.149 4.350 0.004 0.000 0.193 138 E C 2.124 178.731 176.600 0.011 0.000 0.989 138 E CA 1.133 57.552 56.400 0.031 0.000 0.800 138 E CB -0.140 29.645 29.700 0.141 0.000 0.746 138 E HN 0.520 nan 8.360 nan 0.000 0.452 139 H N -0.014 119.044 119.070 -0.021 0.000 2.321 139 H HA -0.041 4.517 4.556 0.003 0.000 0.300 139 H C 1.957 177.264 175.328 -0.035 0.000 1.087 139 H CA 2.599 58.624 56.048 -0.038 0.000 1.319 139 H CB -0.285 29.446 29.762 -0.052 0.000 1.379 139 H HN 0.071 nan 8.280 nan 0.000 0.501 140 T N 0.979 115.498 114.554 -0.058 0.000 2.746 140 T HA -0.130 4.222 4.350 0.004 0.000 0.267 140 T C 2.282 176.908 174.700 -0.123 0.000 1.039 140 T CA 1.400 63.446 62.100 -0.090 0.000 1.142 140 T CB -0.378 68.513 68.868 0.039 0.000 0.866 140 T HN 0.226 nan 8.240 nan 0.000 0.444 141 L N 0.507 121.671 121.223 -0.099 0.000 2.042 141 L HA -0.157 4.186 4.340 0.004 0.000 0.210 141 L C 2.977 179.757 176.870 -0.150 0.000 1.076 141 L CA 1.246 56.007 54.840 -0.131 0.000 0.749 141 L CB -0.454 41.494 42.059 -0.184 0.000 0.893 141 L HN 0.104 nan 8.230 nan 0.000 0.432 142 R N -0.214 120.181 120.500 -0.176 0.000 2.096 142 R HA -0.118 4.224 4.340 0.004 0.000 0.235 142 R C 2.353 178.543 176.300 -0.184 0.000 1.127 142 R CA 1.885 57.885 56.100 -0.168 0.000 0.968 142 R CB -1.473 28.730 30.300 -0.160 0.000 0.861 142 R HN 0.540 nan 8.270 nan 0.000 0.440 143 T N -0.798 113.600 114.554 -0.261 0.000 2.962 143 T HA -0.053 4.299 4.350 0.004 0.000 0.270 143 T C 1.638 176.263 174.700 -0.124 0.000 1.088 143 T CA 1.122 63.096 62.100 -0.209 0.000 1.127 143 T CB -0.366 68.355 68.868 -0.245 0.000 0.883 143 T HN 0.142 nan 8.240 nan 0.000 0.493 144 V N -1.770 118.077 119.914 -0.113 0.000 3.331 144 V HA 0.697 4.819 4.120 0.004 0.000 0.332 144 V C 1.599 177.648 176.094 -0.075 0.000 1.341 144 V CA -0.339 61.913 62.300 -0.081 0.000 1.218 144 V CB -1.157 30.622 31.823 -0.073 0.000 1.152 144 V HN 0.655 nan 8.190 nan 0.000 0.445 145 G N 0.228 108.980 108.800 -0.080 0.000 2.168 145 G HA2 -0.228 3.735 3.960 0.004 0.000 0.257 145 G HA3 -0.228 3.735 3.960 0.004 0.000 0.257 145 G C 0.116 174.976 174.900 -0.067 0.000 0.997 145 G CA 0.248 45.309 45.100 -0.066 0.000 0.708 145 G HN 0.822 nan 8.290 nan 0.000 0.520 146 V N 1.145 121.009 119.914 -0.084 0.000 2.508 146 V HA 0.268 4.390 4.120 0.004 0.000 0.281 146 V C 0.937 176.984 176.094 -0.078 0.000 1.041 146 V CA -0.208 62.042 62.300 -0.085 0.000 1.016 146 V CB 1.400 33.155 31.823 -0.113 0.000 0.984 146 V HN 0.470 nan 8.190 nan 0.000 0.478 147 D N 4.645 125.010 120.400 -0.057 0.000 2.520 147 D HA -0.064 4.578 4.640 0.004 0.000 0.243 147 D C 1.433 177.702 176.300 -0.050 0.000 1.160 147 D CA 0.418 54.391 54.000 -0.045 0.000 0.877 147 D CB 0.506 41.291 40.800 -0.026 0.000 1.150 147 D HN 0.437 nan 8.370 nan 0.000 0.494 148 R N 3.019 123.488 120.500 -0.052 0.000 2.133 148 R HA -0.205 4.137 4.340 0.004 0.000 0.247 148 R C 1.396 177.685 176.300 -0.018 0.000 1.151 148 R CA 1.592 57.661 56.100 -0.052 0.000 0.971 148 R CB 0.041 30.306 30.300 -0.058 0.000 0.866 148 R HN 0.673 nan 8.270 nan 0.000 0.447 149 E N -0.871 119.323 120.200 -0.010 0.000 2.347 149 E HA -0.083 4.270 4.350 0.004 0.000 0.196 149 E C 1.749 178.408 176.600 0.098 0.000 1.008 149 E CA 0.661 57.088 56.400 0.046 0.000 0.852 149 E CB 0.099 29.808 29.700 0.014 0.000 0.783 149 E HN 0.351 nan 8.360 nan 0.000 0.505 150 A N 1.069 123.910 122.820 0.035 0.000 1.897 150 A HA -0.098 4.224 4.320 0.004 0.000 0.215 150 A C 2.099 179.687 177.584 0.007 0.000 1.181 150 A CA 0.668 52.719 52.037 0.023 0.000 0.620 150 A CB -0.347 18.646 19.000 -0.011 0.000 0.821 150 A HN 0.107 nan 8.150 nan 0.000 0.443 151 I N -1.834 118.701 120.570 -0.058 0.000 2.226 151 I HA -0.229 3.943 4.170 0.004 0.000 0.245 151 I C 2.331 178.457 176.117 0.015 0.000 1.100 151 I CA 1.461 62.637 61.300 -0.207 0.000 1.374 151 I CB -0.356 37.418 38.000 -0.376 0.000 1.057 151 I HN 0.388 nan 8.210 nan 0.000 0.413 152 F N 1.927 121.854 119.950 -0.038 0.000 2.134 152 F HA -0.249 4.280 4.527 0.003 0.000 0.299 152 F C 2.463 178.302 175.800 0.064 0.000 1.097 152 F CA 1.958 59.985 58.000 0.046 0.000 1.264 152 F CB -0.180 38.832 39.000 0.021 0.000 1.001 152 F HN 0.003 nan 8.300 nan 0.000 0.479 153 E N 0.200 120.486 120.200 0.143 0.000 2.153 153 E HA -0.129 4.223 4.350 0.004 0.000 0.194 153 E C 2.138 178.741 176.600 0.005 0.000 0.988 153 E CA 1.233 57.659 56.400 0.043 0.000 0.811 153 E CB -0.383 29.358 29.700 0.070 0.000 0.746 153 E HN 0.376 nan 8.360 nan 0.000 0.466 154 A N 0.239 123.098 122.820 0.065 0.000 1.930 154 A HA -0.095 4.227 4.320 0.004 0.000 0.217 154 A C 2.109 179.762 177.584 0.116 0.000 1.175 154 A CA 1.290 53.397 52.037 0.116 0.000 0.627 154 A CB -0.643 18.480 19.000 0.205 0.000 0.815 154 A HN 0.382 nan 8.150 nan 0.000 0.443 155 L N -0.077 121.234 121.223 0.146 0.000 2.017 155 L HA -0.111 4.231 4.340 0.004 0.000 0.208 155 L C 2.145 178.940 176.870 -0.125 0.000 1.073 155 L CA 2.279 57.135 54.840 0.026 0.000 0.745 155 L CB -0.573 41.500 42.059 0.024 0.000 0.894 155 L HN 0.326 nan 8.230 nan 0.000 0.432 156 K N -0.348 119.924 120.400 -0.213 0.000 2.063 156 K HA -0.125 4.197 4.320 0.004 0.000 0.208 156 K C 2.119 178.644 176.600 -0.126 0.000 1.048 156 K CA 1.451 57.614 56.287 -0.207 0.000 0.928 156 K CB -0.475 31.888 32.500 -0.228 0.000 0.713 156 K HN 0.501 nan 8.250 nan 0.000 0.442 157 A N 1.515 124.276 122.820 -0.098 0.000 1.902 157 A HA -0.146 4.176 4.320 0.004 0.000 0.217 157 A C 2.389 179.915 177.584 -0.097 0.000 1.181 157 A CA 1.924 53.902 52.037 -0.098 0.000 0.623 157 A CB -0.801 18.145 19.000 -0.091 0.000 0.818 157 A HN 0.344 nan 8.150 nan 0.000 0.443 158 A N -0.099 122.674 122.820 -0.079 0.000 1.877 158 A HA 0.125 4.447 4.320 0.004 0.000 0.216 158 A C 2.540 180.072 177.584 -0.087 0.000 1.186 158 A CA 2.296 54.284 52.037 -0.083 0.000 0.620 158 A CB -1.133 17.816 19.000 -0.084 0.000 0.822 158 A HN 1.112 nan 8.150 nan 0.000 0.443 159 A N -0.044 122.720 122.820 -0.092 0.000 1.883 159 A HA -0.129 4.193 4.320 0.004 0.000 0.217 159 A C 2.146 179.686 177.584 -0.073 0.000 1.186 159 A CA 1.653 53.640 52.037 -0.083 0.000 0.624 159 A CB -0.663 18.282 19.000 -0.092 0.000 0.822 159 A HN 0.517 nan 8.150 nan 0.000 0.444 160 I N -0.473 120.049 120.570 -0.081 0.000 2.179 160 I HA -0.211 3.961 4.170 0.004 0.000 0.242 160 I C 2.306 178.378 176.117 -0.075 0.000 1.088 160 I CA 1.176 62.431 61.300 -0.075 0.000 1.357 160 I CB -0.357 37.592 38.000 -0.084 0.000 1.051 160 I HN 0.150 nan 8.210 nan 0.000 0.409 161 V N 0.207 120.068 119.914 -0.088 0.000 2.490 161 V HA -0.255 3.868 4.120 0.004 0.000 0.250 161 V C 2.492 178.547 176.094 -0.065 0.000 1.061 161 V CA 2.003 64.251 62.300 -0.087 0.000 1.064 161 V CB -0.526 31.234 31.823 -0.106 0.000 0.670 161 V HN 0.380 nan 8.190 nan 0.000 0.461 162 S N 0.599 116.264 115.700 -0.059 0.000 2.382 162 S HA -0.111 4.361 4.470 0.004 0.000 0.228 162 S C 2.068 176.648 174.600 -0.033 0.000 1.027 162 S CA 1.313 59.487 58.200 -0.045 0.000 0.991 162 S CB -0.534 62.639 63.200 -0.045 0.000 0.823 162 S HN 0.696 nan 8.310 nan 0.000 0.469 163 G N 1.169 109.948 108.800 -0.034 0.000 2.408 163 G HA2 -0.109 3.853 3.960 0.004 0.000 0.217 163 G HA3 -0.109 3.853 3.960 0.004 0.000 0.217 163 G C 1.427 176.316 174.900 -0.018 0.000 1.150 163 G CA 0.763 45.851 45.100 -0.020 0.000 0.776 163 G HN 0.417 nan 8.290 nan 0.000 0.542 164 V N 1.623 121.518 119.914 -0.033 0.000 2.295 164 V HA -0.141 3.981 4.120 0.004 0.000 0.246 164 V C 3.330 179.410 176.094 -0.025 0.000 1.049 164 V CA 2.021 64.301 62.300 -0.034 0.000 1.024 164 V CB -0.897 30.896 31.823 -0.050 0.000 0.648 164 V HN 0.459 nan 8.190 nan 0.000 0.447 165 A N -0.241 122.564 122.820 -0.026 0.000 1.908 165 A HA -0.321 4.001 4.320 0.004 0.000 0.218 165 A C 2.202 179.783 177.584 -0.005 0.000 1.181 165 A CA 2.348 54.374 52.037 -0.018 0.000 0.627 165 A CB -0.578 18.409 19.000 -0.022 0.000 0.818 165 A HN 0.569 nan 8.150 nan 0.000 0.445 166 Q N -0.091 119.708 119.800 -0.001 0.000 2.050 166 Q HA -0.015 4.328 4.340 0.004 0.000 0.202 166 Q C 2.029 178.048 176.000 0.032 0.000 0.980 166 Q CA 2.329 58.140 55.803 0.013 0.000 0.840 166 Q CB -0.643 28.103 28.738 0.013 0.000 0.898 166 Q HN 0.527 nan 8.270 nan 0.000 0.424 167 A N 0.226 123.065 122.820 0.032 0.000 1.902 167 A HA -0.119 4.204 4.320 0.004 0.000 0.217 167 A C 2.108 179.710 177.584 0.030 0.000 1.181 167 A CA 1.570 53.638 52.037 0.051 0.000 0.623 167 A CB -0.722 18.287 19.000 0.015 0.000 0.818 167 A HN 0.464 nan 8.150 nan 0.000 0.443 168 L N -1.183 120.043 121.223 0.005 0.000 2.179 168 L HA -0.047 4.295 4.340 0.004 0.000 0.208 168 L C 3.020 179.897 176.870 0.011 0.000 1.096 168 L CA 0.704 55.544 54.840 -0.001 0.000 0.779 168 L CB -0.526 41.526 42.059 -0.012 0.000 0.922 168 L HN 0.419 nan 8.230 nan 0.000 0.443 169 A N 0.014 122.843 122.820 0.015 0.000 1.940 169 A HA -0.199 4.123 4.320 0.004 0.000 0.219 169 A C 2.368 179.967 177.584 0.026 0.000 1.176 169 A CA 2.363 54.409 52.037 0.015 0.000 0.631 169 A CB -0.833 18.174 19.000 0.012 0.000 0.814 169 A HN 0.353 nan 8.150 nan 0.000 0.446 170 T N 0.366 114.946 114.554 0.043 0.000 2.708 170 T HA -0.091 4.261 4.350 0.004 0.000 0.266 170 T C 1.815 176.553 174.700 0.063 0.000 1.037 170 T CA 1.521 63.657 62.100 0.060 0.000 1.146 170 T CB -0.399 68.530 68.868 0.101 0.000 0.865 170 T HN 0.437 nan 8.240 nan 0.000 0.435 171 I N 0.910 121.519 120.570 0.065 0.000 2.179 171 I HA -0.166 4.006 4.170 0.004 0.000 0.242 171 I C 2.743 178.877 176.117 0.029 0.000 1.088 171 I CA 1.369 62.699 61.300 0.049 0.000 1.357 171 I CB -0.423 37.589 38.000 0.020 0.000 1.051 171 I HN 0.228 nan 8.210 nan 0.000 0.409 172 E N 1.587 121.799 120.200 0.020 0.000 2.160 172 E HA -0.217 4.135 4.350 0.004 0.000 0.195 172 E C 1.984 178.593 176.600 0.015 0.000 0.991 172 E CA 1.700 58.108 56.400 0.013 0.000 0.810 172 E CB -0.119 29.587 29.700 0.009 0.000 0.742 172 E HN 0.450 nan 8.360 nan 0.000 0.466 173 A N -0.466 122.365 122.820 0.019 0.000 2.167 173 A HA 0.087 4.409 4.320 0.004 0.000 0.214 173 A C 1.781 179.376 177.584 0.017 0.000 1.151 173 A CA 0.632 52.679 52.037 0.016 0.000 0.735 173 A CB -0.086 18.924 19.000 0.015 0.000 0.802 173 A HN 0.317 nan 8.150 nan 0.000 0.467 174 L N 0.062 121.300 121.223 0.024 0.000 2.766 174 L HA 0.115 4.457 4.340 0.004 0.000 0.242 174 L C 1.254 178.137 176.870 0.022 0.000 1.136 174 L CA 0.195 55.050 54.840 0.025 0.000 0.933 174 L CB 0.085 42.166 42.059 0.038 0.000 1.241 174 L HN 0.409 nan 8.230 nan 0.000 0.522 175 S N 0.000 115.711 115.700 0.018 0.000 2.498 175 S HA 0.000 4.472 4.470 0.004 0.000 0.327 175 S CA 0.000 58.208 58.200 0.014 0.000 1.107 175 S CB 0.000 63.206 63.200 0.010 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517