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_B 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 ALS 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 0.055 0.000 1.063 3 I CA 0.000 61.356 61.300 0.094 0.000 1.566 3 I CB 0.000 38.042 38.000 0.070 0.000 1.214 4 E N 2.205 122.438 120.200 0.055 0.000 2.097 4 E HA -0.189 4.156 4.350 -0.010 0.000 0.196 4 E C 1.641 178.254 176.600 0.021 0.000 1.000 4 E CA 2.131 58.552 56.400 0.034 0.000 0.804 4 E CB 0.126 29.846 29.700 0.033 0.000 0.740 4 E HN 0.521 nan 8.360 nan 0.000 0.454 5 K N 0.447 120.861 120.400 0.023 0.000 2.009 5 K HA -0.152 4.162 4.320 -0.010 0.000 0.210 5 K C 2.254 178.857 176.600 0.005 0.000 1.049 5 K CA 1.081 57.376 56.287 0.013 0.000 0.929 5 K CB -0.191 32.318 32.500 0.015 0.000 0.714 5 K HN 0.105 nan 8.250 nan 0.000 0.440 6 L N 1.086 122.313 121.223 0.008 0.000 1.970 6 L HA -0.256 4.078 4.340 -0.010 0.000 0.212 6 L C 2.389 179.250 176.870 -0.014 0.000 1.071 6 L CA 1.558 56.396 54.840 -0.003 0.000 0.751 6 L CB -0.487 41.572 42.059 -0.001 0.000 0.889 6 L HN 0.170 nan 8.230 nan 0.000 0.432 7 K N 0.095 120.489 120.400 -0.009 0.000 2.052 7 K HA -0.263 4.051 4.320 -0.010 0.000 0.215 7 K C 2.098 178.684 176.600 -0.024 0.000 1.053 7 K CA 1.886 58.163 56.287 -0.017 0.000 0.934 7 K CB -0.442 32.054 32.500 -0.006 0.000 0.717 7 K HN 0.352 nan 8.250 nan 0.000 0.450 8 A N 0.903 123.714 122.820 -0.015 0.000 2.067 8 A HA -0.035 4.279 4.320 -0.010 0.000 0.219 8 A C 2.236 179.804 177.584 -0.027 0.000 1.158 8 A CA 1.613 53.639 52.037 -0.018 0.000 0.661 8 A CB -0.490 18.504 19.000 -0.009 0.000 0.801 8 A HN 0.372 nan 8.150 nan 0.000 0.452 9 A N -0.275 122.528 122.820 -0.028 0.000 1.970 9 A HA 0.273 4.587 4.320 -0.010 0.000 0.216 9 A C 1.046 178.594 177.584 -0.060 0.000 1.170 9 A CA 0.095 52.111 52.037 -0.034 0.000 0.645 9 A CB -0.464 18.521 19.000 -0.024 0.000 0.816 9 A HN 0.445 nan 8.150 nan 0.000 0.447 10 L N 1.045 122.225 121.223 -0.073 0.000 2.525 10 L HA 0.138 4.472 4.340 -0.010 0.000 0.278 10 L C -2.259 174.509 176.870 -0.170 0.000 1.218 10 L CA -1.444 53.323 54.840 -0.121 0.000 0.878 10 L CB -0.055 41.941 42.059 -0.105 0.000 1.127 10 L HN 0.114 nan 8.230 nan 0.000 0.492 11 P HA 0.076 nan 4.420 nan 0.000 0.274 11 P C 0.241 177.316 177.300 -0.374 0.000 1.231 11 P CA -0.448 62.404 63.100 -0.414 0.000 0.790 11 P CB 0.665 31.818 31.700 -0.912 0.000 0.951 12 E N 1.075 121.152 120.200 -0.206 0.000 2.265 12 E HA -0.170 4.174 4.350 -0.010 0.000 0.196 12 E C 1.366 177.936 176.600 -0.049 0.000 0.996 12 E CA 1.281 57.624 56.400 -0.094 0.000 0.832 12 E CB -0.364 29.326 29.700 -0.017 0.000 0.756 12 E HN 0.636 nan 8.360 nan 0.000 0.491 13 Y N -1.546 118.753 120.300 -0.001 0.000 2.578 13 Y HA 0.395 4.940 4.550 -0.010 0.000 0.297 13 Y C 1.306 177.205 175.900 -0.003 0.000 1.176 13 Y CA 0.382 58.481 58.100 -0.002 0.000 1.315 13 Y CB -0.276 38.183 38.460 -0.002 0.000 1.031 13 Y HN -0.088 nan 8.280 nan 0.000 0.524 14 A N 0.408 123.110 122.820 -0.198 0.000 2.594 14 A HA 0.232 4.546 4.320 -0.010 0.000 0.287 14 A C 1.872 179.409 177.584 -0.078 0.000 1.227 14 A CA -0.417 51.546 52.037 -0.123 0.000 0.952 14 A CB -0.322 18.528 19.000 -0.251 0.000 1.161 14 A HN 0.341 nan 8.150 nan 0.000 0.524 15 K N 0.656 121.027 120.400 -0.048 0.000 2.059 15 K HA -0.232 4.082 4.320 -0.010 0.000 0.212 15 K C 0.867 177.455 176.600 -0.020 0.000 1.050 15 K CA 2.033 58.301 56.287 -0.031 0.000 0.927 15 K CB -0.085 32.409 32.500 -0.010 0.000 0.714 15 K HN 0.461 nan 8.250 nan 0.000 0.447 16 D N 0.658 121.055 120.400 -0.006 0.000 2.182 16 D HA -0.168 4.466 4.640 -0.010 0.000 0.201 16 D C 1.895 178.187 176.300 -0.014 0.000 0.986 16 D CA 0.883 54.880 54.000 -0.004 0.000 0.847 16 D CB -0.049 40.755 40.800 0.006 0.000 0.942 16 D HN 0.251 nan 8.370 nan 0.000 0.467 17 I N 0.869 121.427 120.570 -0.020 0.000 2.202 17 I HA -0.193 3.972 4.170 -0.010 0.000 0.242 17 I C 2.384 178.480 176.117 -0.034 0.000 1.091 17 I CA 0.808 62.091 61.300 -0.028 0.000 1.368 17 I CB -0.858 37.122 38.000 -0.033 0.000 1.058 17 I HN -0.020 nan 8.210 nan 0.000 0.410 18 K N 1.639 122.015 120.400 -0.040 0.000 2.001 18 K HA -0.167 4.147 4.320 -0.010 0.000 0.214 18 K C 2.236 178.820 176.600 -0.026 0.000 1.050 18 K CA 1.536 57.801 56.287 -0.037 0.000 0.934 18 K CB -0.347 32.128 32.500 -0.041 0.000 0.718 18 K HN 0.179 nan 8.250 nan 0.000 0.443 19 L N 0.689 121.899 121.223 -0.021 0.000 2.043 19 L HA -0.253 4.081 4.340 -0.010 0.000 0.212 19 L C 2.136 178.996 176.870 -0.018 0.000 1.075 19 L CA 1.952 56.783 54.840 -0.015 0.000 0.752 19 L CB -0.624 41.429 42.059 -0.009 0.000 0.891 19 L HN 0.403 nan 8.230 nan 0.000 0.432 20 N N -0.399 118.287 118.700 -0.023 0.000 2.188 20 N HA -0.192 4.542 4.740 -0.010 0.000 0.184 20 N C 1.761 177.246 175.510 -0.042 0.000 1.018 20 N CA 0.676 53.708 53.050 -0.030 0.000 0.858 20 N CB -0.045 38.422 38.487 -0.033 0.000 0.989 20 N HN 0.141 nan 8.380 nan 0.000 0.426 21 L N 1.475 122.673 121.223 -0.042 0.000 1.976 21 L HA -0.147 4.187 4.340 -0.010 0.000 0.209 21 L C 2.201 179.042 176.870 -0.047 0.000 1.071 21 L CA 1.791 56.600 54.840 -0.051 0.000 0.746 21 L CB -1.013 41.021 42.059 -0.042 0.000 0.890 21 L HN 0.139 nan 8.230 nan 0.000 0.432 22 S N -1.817 113.867 115.700 -0.027 0.000 2.440 22 S HA -0.147 4.317 4.470 -0.010 0.000 0.238 22 S C 1.846 176.437 174.600 -0.015 0.000 1.010 22 S CA 1.350 59.542 58.200 -0.013 0.000 0.972 22 S CB -0.748 62.450 63.200 -0.003 0.000 0.774 22 S HN 0.540 nan 8.310 nan 0.000 0.501 23 S N 1.175 116.861 115.700 -0.024 0.000 2.421 23 S HA 0.260 4.725 4.470 -0.010 0.000 0.224 23 S C 1.595 176.171 174.600 -0.041 0.000 1.035 23 S CA 0.296 58.483 58.200 -0.021 0.000 0.953 23 S CB -0.348 62.843 63.200 -0.015 0.000 0.810 23 S HN 0.388 nan 8.310 nan 0.000 0.497 24 I N 2.858 123.388 120.570 -0.067 0.000 2.454 24 I HA -0.151 4.013 4.170 -0.010 0.000 0.254 24 I C 2.330 178.352 176.117 -0.158 0.000 1.156 24 I CA 1.373 62.610 61.300 -0.105 0.000 1.433 24 I CB -0.573 37.353 38.000 -0.124 0.000 1.082 24 I HN 0.398 nan 8.210 nan 0.000 0.432 25 T N -2.817 111.649 114.554 -0.147 0.000 3.085 25 T HA -0.024 4.320 4.350 -0.010 0.000 0.263 25 T C 1.785 176.447 174.700 -0.062 0.000 1.127 25 T CA 0.595 62.585 62.100 -0.184 0.000 1.103 25 T CB -0.326 68.492 68.868 -0.083 0.000 0.921 25 T HN 0.312 nan 8.240 nan 0.000 0.510 26 R N 0.973 121.455 120.500 -0.029 0.000 2.509 26 R HA 0.345 4.679 4.340 -0.010 0.000 0.300 26 R C 0.701 177.005 176.300 0.007 0.000 0.985 26 R CA -0.187 55.924 56.100 0.018 0.000 1.092 26 R CB 0.461 30.777 30.300 0.028 0.000 1.237 26 R HN 0.311 nan 8.270 nan 0.000 0.546 27 S N 0.583 116.267 115.700 -0.027 0.000 2.576 27 S HA 0.007 4.471 4.470 -0.010 0.000 0.272 27 S C 1.044 175.650 174.600 0.010 0.000 1.352 27 S CA 0.082 58.273 58.200 -0.015 0.000 1.021 27 S CB 0.745 63.920 63.200 -0.041 0.000 0.887 27 S HN 0.367 nan 8.310 nan 0.000 0.542 28 S N 1.438 117.151 115.700 0.021 0.000 3.009 28 S HA 0.123 4.587 4.470 -0.010 0.000 0.254 28 S C 0.797 175.415 174.600 0.031 0.000 1.004 28 S CA 0.104 58.325 58.200 0.034 0.000 1.119 28 S CB -0.082 63.140 63.200 0.037 0.000 1.075 28 S HN 1.010 nan 8.310 nan 0.000 0.618 29 V N -0.981 118.948 119.914 0.025 0.000 3.506 29 V HA 0.533 4.648 4.120 -0.010 0.000 0.263 29 V C 0.134 176.242 176.094 0.023 0.000 1.203 29 V CA 0.241 62.556 62.300 0.026 0.000 1.133 29 V CB -0.406 31.437 31.823 0.033 0.000 0.802 29 V HN 0.470 nan 8.190 nan 0.000 0.459 30 L N 2.651 123.889 121.223 0.024 0.000 2.362 30 L HA 0.518 4.852 4.340 -0.010 0.000 0.275 30 L C -0.518 176.385 176.870 0.054 0.000 0.998 30 L CA -0.886 53.971 54.840 0.029 0.000 0.820 30 L CB 1.892 43.963 42.059 0.020 0.000 1.270 30 L HN 0.289 nan 8.230 nan 0.000 0.415 31 D N 1.962 122.403 120.400 0.069 0.000 2.362 31 D HA -0.111 4.524 4.640 -0.010 0.000 0.238 31 D C 0.652 177.050 176.300 0.163 0.000 1.212 31 D CA -0.341 53.721 54.000 0.102 0.000 0.902 31 D CB 0.978 41.831 40.800 0.089 0.000 1.180 31 D HN 0.639 nan 8.370 nan 0.000 0.445 32 Q N -0.272 119.659 119.800 0.219 0.000 2.217 32 Q HA -0.287 4.047 4.340 -0.010 0.000 0.209 32 Q C 1.777 178.024 176.000 0.413 0.000 0.988 32 Q CA 1.952 57.974 55.803 0.365 0.000 0.878 32 Q CB 0.059 29.009 28.738 0.352 0.000 0.909 32 Q HN 0.691 nan 8.270 nan 0.000 0.424 33 E N -0.358 120.025 120.200 0.305 0.000 2.021 33 E HA -0.191 4.153 4.350 -0.010 0.000 0.189 33 E C 2.031 178.891 176.600 0.434 0.000 0.980 33 E CA 0.803 57.418 56.400 0.358 0.000 0.803 33 E CB -0.002 29.863 29.700 0.276 0.000 0.766 33 E HN 0.429 nan 8.360 nan 0.000 0.449 34 Q N 0.610 120.578 119.800 0.280 0.000 2.112 34 Q HA -0.200 4.134 4.340 -0.010 0.000 0.206 34 Q C 2.380 178.559 176.000 0.298 0.000 0.987 34 Q CA 1.377 57.324 55.803 0.239 0.000 0.858 34 Q CB -0.204 28.577 28.738 0.071 0.000 0.905 34 Q HN 0.384 nan 8.270 nan 0.000 0.420 35 L N -0.549 120.771 121.223 0.162 0.000 1.988 35 L HA -0.178 4.156 4.340 -0.010 0.000 0.207 35 L C 1.774 178.541 176.870 -0.171 0.000 1.071 35 L CA 1.867 56.681 54.840 -0.044 0.000 0.744 35 L CB -0.595 41.366 42.059 -0.162 0.000 0.893 35 L HN 0.396 nan 8.230 nan 0.000 0.433 36 W N 0.174 121.492 121.300 0.031 0.000 2.425 36 W HA -0.033 4.619 4.660 -0.013 0.000 0.277 36 W C 2.466 178.927 176.519 -0.096 0.000 1.231 36 W CA 1.016 58.329 57.345 -0.052 0.000 1.248 36 W CB -0.707 28.706 29.460 -0.080 0.000 1.117 36 W HN 0.275 nan 8.180 nan 0.000 0.568 37 G N -0.443 108.444 108.800 0.145 0.000 2.404 37 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.215 37 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.215 37 G C 1.448 175.949 174.900 -0.665 0.000 1.174 37 G CA 1.654 46.405 45.100 -0.581 0.000 0.780 37 G HN 0.160 nan 8.290 nan 0.000 0.537 38 T N 1.554 116.123 114.554 0.026 0.000 2.684 38 T HA -0.110 4.235 4.350 -0.010 0.000 0.267 38 T C 2.336 176.979 174.700 -0.094 0.000 1.036 38 T CA 1.026 63.177 62.100 0.084 0.000 1.148 38 T CB -0.240 68.728 68.868 0.167 0.000 0.863 38 T HN 0.015 nan 8.240 nan 0.000 0.436 39 L N 0.463 121.588 121.223 -0.162 0.000 2.012 39 L HA -0.029 4.305 4.340 -0.010 0.000 0.210 39 L C 2.302 179.098 176.870 -0.122 0.000 1.073 39 L CA 1.352 56.079 54.840 -0.188 0.000 0.748 39 L CB -1.428 40.423 42.059 -0.347 0.000 0.891 39 L HN 0.212 nan 8.230 nan 0.000 0.431 40 L N -0.376 120.773 121.223 -0.122 0.000 1.976 40 L HA -0.120 4.214 4.340 -0.010 0.000 0.209 40 L C 2.533 179.311 176.870 -0.154 0.000 1.071 40 L CA 2.128 56.899 54.840 -0.115 0.000 0.746 40 L CB -1.075 40.897 42.059 -0.144 0.000 0.890 40 L HN 0.214 nan 8.230 nan 0.000 0.432 41 A N -1.716 120.954 122.820 -0.250 0.000 1.978 41 A HA -0.217 4.097 4.320 -0.010 0.000 0.220 41 A C 2.395 179.921 177.584 -0.096 0.000 1.170 41 A CA 2.143 54.071 52.037 -0.182 0.000 0.636 41 A CB -0.895 17.985 19.000 -0.202 0.000 0.810 41 A HN 0.553 nan 8.150 nan 0.000 0.448 42 S N -0.421 115.227 115.700 -0.088 0.000 2.357 42 S HA 0.034 4.499 4.470 -0.010 0.000 0.221 42 S C 2.367 176.933 174.600 -0.056 0.000 1.031 42 S CA 1.052 59.215 58.200 -0.061 0.000 0.982 42 S CB -0.479 62.683 63.200 -0.064 0.000 0.853 42 S HN 0.812 nan 8.310 nan 0.000 0.458 43 A N 1.661 124.445 122.820 -0.059 0.000 1.908 43 A HA 0.031 4.345 4.320 -0.010 0.000 0.218 43 A C 2.325 179.888 177.584 -0.035 0.000 1.181 43 A CA 1.840 53.852 52.037 -0.041 0.000 0.627 43 A CB -1.090 17.892 19.000 -0.031 0.000 0.818 43 A HN 0.512 nan 8.150 nan 0.000 0.445 44 A N -0.139 122.655 122.820 -0.043 0.000 1.877 44 A HA 0.180 4.494 4.320 -0.010 0.000 0.216 44 A C 2.491 180.059 177.584 -0.027 0.000 1.186 44 A CA 2.041 54.057 52.037 -0.035 0.000 0.620 44 A CB -1.109 17.864 19.000 -0.045 0.000 0.822 44 A HN 1.166 nan 8.150 nan 0.000 0.443 45 A N -0.291 122.510 122.820 -0.030 0.000 2.125 45 A HA -0.072 4.242 4.320 -0.010 0.000 0.219 45 A C 2.265 179.837 177.584 -0.020 0.000 1.156 45 A CA 2.282 54.306 52.037 -0.021 0.000 0.671 45 A CB -1.234 17.752 19.000 -0.023 0.000 0.794 45 A HN 0.815 nan 8.150 nan 0.000 0.459 46 T N -3.720 110.820 114.554 -0.023 0.000 3.055 46 T HA -0.010 4.334 4.350 -0.010 0.000 0.265 46 T C 0.918 175.610 174.700 -0.013 0.000 1.111 46 T CA 0.573 62.662 62.100 -0.019 0.000 1.118 46 T CB -0.414 68.441 68.868 -0.022 0.000 0.909 46 T HN 0.596 nan 8.240 nan 0.000 0.501 47 R N 1.226 121.719 120.500 -0.012 0.000 3.641 47 R HA -0.137 4.197 4.340 -0.010 0.000 0.286 47 R C -0.422 175.875 176.300 -0.006 0.000 1.153 47 R CA 0.703 56.798 56.100 -0.008 0.000 0.775 47 R CB -2.491 27.807 30.300 -0.005 0.000 1.215 47 R HN 0.595 nan 8.270 nan 0.000 0.474 48 N N 0.728 119.424 118.700 -0.007 0.000 2.469 48 N HA 0.174 4.908 4.740 -0.010 0.000 0.253 48 N C -1.800 173.707 175.510 -0.004 0.000 0.970 48 N CA -2.120 50.927 53.050 -0.004 0.000 0.940 48 N CB 1.612 40.096 38.487 -0.005 0.000 1.128 48 N HN -0.236 nan 8.380 nan 0.000 0.503 49 P HA -0.199 nan 4.420 nan 0.000 0.215 49 P C 1.377 178.678 177.300 0.001 0.000 1.163 49 P CA 1.294 64.394 63.100 -0.001 0.000 0.894 49 P CB 0.400 32.100 31.700 0.001 0.000 0.791 50 Q N -0.517 119.284 119.800 0.001 0.000 2.030 50 Q HA -0.136 4.199 4.340 -0.010 0.000 0.204 50 Q C 2.138 178.140 176.000 0.003 0.000 0.986 50 Q CA 1.608 57.413 55.803 0.002 0.000 0.843 50 Q CB -1.018 27.720 28.738 0.000 0.000 0.904 50 Q HN 0.119 nan 8.270 nan 0.000 0.420 51 V N 1.209 121.123 119.914 -0.000 0.000 2.490 51 V HA -0.241 3.873 4.120 -0.010 0.000 0.250 51 V C 2.342 178.439 176.094 0.004 0.000 1.061 51 V CA 1.314 63.613 62.300 -0.001 0.000 1.064 51 V CB -0.576 31.241 31.823 -0.010 0.000 0.670 51 V HN 0.264 nan 8.190 nan 0.000 0.461 52 L N 0.731 121.954 121.223 0.000 0.000 2.072 52 L HA 0.031 4.366 4.340 -0.010 0.000 0.205 52 L C 2.417 179.294 176.870 0.011 0.000 1.079 52 L CA 2.180 57.021 54.840 0.001 0.000 0.752 52 L CB -1.084 40.971 42.059 -0.006 0.000 0.906 52 L HN 0.202 nan 8.230 nan 0.000 0.436 53 A N -0.276 122.550 122.820 0.010 0.000 1.834 53 A HA -0.252 4.062 4.320 -0.010 0.000 0.216 53 A C 2.001 179.599 177.584 0.023 0.000 1.203 53 A CA 2.029 54.073 52.037 0.013 0.000 0.621 53 A CB -1.181 17.825 19.000 0.009 0.000 0.841 53 A HN 0.563 nan 8.150 nan 0.000 0.446 54 D N -0.038 120.378 120.400 0.026 0.000 2.160 54 D HA -0.211 4.423 4.640 -0.010 0.000 0.189 54 D C 1.949 178.291 176.300 0.070 0.000 1.003 54 D CA 1.910 55.934 54.000 0.040 0.000 0.846 54 D CB -0.500 40.322 40.800 0.036 0.000 0.949 54 D HN 0.516 nan 8.370 nan 0.000 0.446 55 I N 1.263 121.882 120.570 0.081 0.000 2.208 55 I HA -0.197 3.967 4.170 -0.010 0.000 0.245 55 I C 2.709 178.914 176.117 0.147 0.000 1.097 55 I CA 1.423 62.810 61.300 0.146 0.000 1.363 55 I CB -0.524 37.532 38.000 0.093 0.000 1.051 55 I HN 0.034 nan 8.210 nan 0.000 0.413 56 G N 0.406 109.251 108.800 0.074 0.000 2.418 56 G HA2 -0.242 3.712 3.960 -0.010 0.000 0.217 56 G HA3 -0.242 3.712 3.960 -0.010 0.000 0.217 56 G C 1.798 176.718 174.900 0.032 0.000 1.158 56 G CA 0.725 45.854 45.100 0.048 0.000 0.771 56 G HN 0.499 nan 8.290 nan 0.000 0.545 57 A N 0.093 122.929 122.820 0.026 0.000 2.178 57 A HA 0.071 4.385 4.320 -0.010 0.000 0.218 57 A C 2.026 179.602 177.584 -0.013 0.000 1.157 57 A CA 1.975 54.015 52.037 0.005 0.000 0.689 57 A CB -0.223 18.782 19.000 0.008 0.000 0.787 57 A HN 0.521 nan 8.150 nan 0.000 0.465 58 E N -1.279 118.921 120.200 0.001 0.000 2.372 58 E HA 0.301 4.645 4.350 -0.010 0.000 0.201 58 E C 1.780 178.226 176.600 -0.258 0.000 0.938 58 E CA 0.521 56.872 56.400 -0.082 0.000 0.944 58 E CB 0.008 29.715 29.700 0.012 0.000 0.937 58 E HN 0.430 nan 8.360 nan 0.000 0.495 59 A N 0.653 123.414 122.820 -0.098 0.000 2.172 59 A HA -0.118 4.196 4.320 -0.010 0.000 0.216 59 A C 2.205 179.739 177.584 -0.082 0.000 1.154 59 A CA 1.649 53.647 52.037 -0.065 0.000 0.701 59 A CB -0.920 18.220 19.000 0.234 0.000 0.789 59 A HN 0.465 nan 8.150 nan 0.000 0.465 60 T N -1.847 112.657 114.554 -0.083 0.000 2.708 60 T HA -0.129 4.215 4.350 -0.010 0.000 0.266 60 T C 0.840 175.466 174.700 -0.123 0.000 1.037 60 T CA 1.390 63.446 62.100 -0.073 0.000 1.146 60 T CB -0.422 68.410 68.868 -0.060 0.000 0.865 60 T HN 0.372 nan 8.240 nan 0.000 0.435 61 D N 1.253 121.525 120.400 -0.213 0.000 2.870 61 D HA 0.117 4.751 4.640 -0.010 0.000 0.241 61 D C 0.482 176.433 176.300 -0.581 0.000 1.234 61 D CA 0.127 53.932 54.000 -0.325 0.000 0.844 61 D CB -0.024 40.570 40.800 -0.342 0.000 1.051 61 D HN 0.613 nan 8.370 nan 0.000 0.469 62 H N -1.091 117.805 119.070 -0.290 0.000 3.935 62 H HA 0.202 4.752 4.556 -0.011 0.000 0.264 62 H C 0.095 175.376 175.328 -0.078 0.000 1.148 62 H CA 0.095 55.971 56.048 -0.287 0.000 1.177 62 H CB 1.792 31.107 29.762 -0.744 0.000 1.511 62 H HN 0.046 nan 8.280 nan 0.000 0.745 63 L N 2.068 123.321 121.223 0.050 0.000 2.408 63 L HA 0.326 4.660 4.340 -0.010 0.000 0.268 63 L C 0.427 177.332 176.870 0.058 0.000 0.986 63 L CA -0.924 53.972 54.840 0.093 0.000 0.820 63 L CB 2.371 44.496 42.059 0.110 0.000 1.303 63 L HN 0.028 nan 8.230 nan 0.000 0.411 64 S N 1.058 116.805 115.700 0.079 0.000 2.576 64 S HA 0.233 4.697 4.470 -0.010 0.000 0.272 64 S C 1.217 175.854 174.600 0.062 0.000 1.352 64 S CA -0.014 58.220 58.200 0.057 0.000 1.021 64 S CB 1.414 64.654 63.200 0.067 0.000 0.887 64 S HN 0.747 nan 8.310 nan 0.000 0.542 65 A N 1.565 124.409 122.820 0.041 0.000 2.125 65 A HA 0.188 4.502 4.320 -0.010 0.000 0.219 65 A C 2.238 179.863 177.584 0.069 0.000 1.156 65 A CA 1.442 53.505 52.037 0.043 0.000 0.671 65 A CB -1.413 17.598 19.000 0.017 0.000 0.794 65 A HN 1.241 nan 8.150 nan 0.000 0.459 66 A N -0.118 122.747 122.820 0.075 0.000 1.872 66 A HA 0.262 4.576 4.320 -0.010 0.000 0.214 66 A C 2.470 180.171 177.584 0.195 0.000 1.187 66 A CA 1.664 53.761 52.037 0.100 0.000 0.614 66 A CB -0.938 18.110 19.000 0.080 0.000 0.826 66 A HN 0.979 nan 8.150 nan 0.000 0.442 67 A N -0.412 122.538 122.820 0.216 0.000 1.969 67 A HA -0.096 4.218 4.320 -0.010 0.000 0.218 67 A C 2.205 179.852 177.584 0.105 0.000 1.169 67 A CA 1.570 53.796 52.037 0.315 0.000 0.635 67 A CB -0.461 18.785 19.000 0.409 0.000 0.810 67 A HN 0.552 nan 8.150 nan 0.000 0.445 68 R N -0.988 119.554 120.500 0.070 0.000 2.075 68 R HA -0.236 4.098 4.340 -0.010 0.000 0.230 68 R C 2.212 178.530 176.300 0.030 0.000 1.140 68 R CA 2.139 58.237 56.100 -0.003 0.000 0.928 68 R CB -0.657 29.662 30.300 0.032 0.000 0.834 68 R HN 0.725 nan 8.270 nan 0.000 0.429 69 H N -0.140 118.938 119.070 0.013 0.000 2.321 69 H HA -0.173 4.376 4.556 -0.011 0.000 0.295 69 H C 1.697 177.070 175.328 0.074 0.000 1.102 69 H CA 2.534 58.602 56.048 0.034 0.000 1.266 69 H CB -0.240 29.546 29.762 0.040 0.000 1.363 69 H HN 0.427 nan 8.280 nan 0.000 0.492 70 A N 0.789 123.753 122.820 0.239 0.000 1.902 70 A HA -0.050 4.264 4.320 -0.010 0.000 0.217 70 A C 2.666 180.418 177.584 0.280 0.000 1.181 70 A CA 1.732 53.970 52.037 0.335 0.000 0.623 70 A CB -1.395 17.928 19.000 0.538 0.000 0.818 70 A HN 0.672 nan 8.150 nan 0.000 0.443 71 A N -0.127 122.643 122.820 -0.084 0.000 1.877 71 A HA -0.063 4.251 4.320 -0.010 0.000 0.216 71 A C 2.173 179.647 177.584 -0.184 0.000 1.186 71 A CA 1.555 53.323 52.037 -0.447 0.000 0.620 71 A CB -0.694 17.775 19.000 -0.885 0.000 0.822 71 A HN 0.472 nan 8.150 nan 0.000 0.443 72 L N -0.729 120.410 121.223 -0.140 0.000 2.083 72 L HA -0.123 4.211 4.340 -0.010 0.000 0.209 72 L C 2.703 179.534 176.870 -0.066 0.000 1.083 72 L CA 1.076 55.856 54.840 -0.101 0.000 0.752 72 L CB -0.694 41.308 42.059 -0.095 0.000 0.899 72 L HN 0.502 nan 8.230 nan 0.000 0.433 73 G N -0.854 107.905 108.800 -0.068 0.000 2.534 73 G HA2 -0.052 3.902 3.960 -0.010 0.000 0.217 73 G HA3 -0.052 3.902 3.960 -0.010 0.000 0.217 73 G C 1.715 176.708 174.900 0.157 0.000 1.128 73 G CA 0.659 45.751 45.100 -0.014 0.000 0.784 73 G HN 0.440 nan 8.290 nan 0.000 0.542 74 A N 1.128 124.065 122.820 0.194 0.000 1.897 74 A HA 0.412 4.726 4.320 -0.010 0.000 0.215 74 A C 2.758 180.360 177.584 0.030 0.000 1.181 74 A CA 1.836 53.931 52.037 0.097 0.000 0.620 74 A CB -0.619 18.310 19.000 -0.118 0.000 0.821 74 A HN 0.581 nan 8.150 nan 0.000 0.443 75 A N -0.018 122.807 122.820 0.009 0.000 1.898 75 A HA 0.199 4.513 4.320 -0.010 0.000 0.216 75 A C 2.489 180.089 177.584 0.026 0.000 1.181 75 A CA 2.002 54.041 52.037 0.003 0.000 0.620 75 A CB -0.969 18.017 19.000 -0.024 0.000 0.819 75 A HN 0.949 nan 8.150 nan 0.000 0.442 76 A N -0.361 122.476 122.820 0.028 0.000 1.855 76 A HA -0.059 4.255 4.320 -0.010 0.000 0.215 76 A C 2.106 179.727 177.584 0.062 0.000 1.191 76 A CA 1.690 53.746 52.037 0.033 0.000 0.613 76 A CB -0.627 18.382 19.000 0.015 0.000 0.829 76 A HN 0.522 nan 8.150 nan 0.000 0.442 77 I N -0.665 119.964 120.570 0.098 0.000 2.226 77 I HA -0.200 3.964 4.170 -0.010 0.000 0.245 77 I C 2.161 178.365 176.117 0.146 0.000 1.100 77 I CA 1.435 62.814 61.300 0.132 0.000 1.374 77 I CB -0.194 37.926 38.000 0.200 0.000 1.057 77 I HN 0.220 nan 8.210 nan 0.000 0.413 78 M N -0.126 119.560 119.600 0.143 0.000 2.460 78 M HA 0.004 4.478 4.480 -0.010 0.000 0.263 78 M C 2.211 178.580 176.300 0.115 0.000 1.071 78 M CA 1.130 56.525 55.300 0.158 0.000 1.096 78 M CB -1.928 30.757 32.600 0.141 0.000 1.408 78 M HN 0.382 nan 8.290 nan 0.000 0.463 79 G N -0.164 108.683 108.800 0.080 0.000 2.443 79 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.219 79 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.219 79 G C 1.615 176.550 174.900 0.059 0.000 1.131 79 G CA 0.519 45.652 45.100 0.055 0.000 0.775 79 G HN 0.425 nan 8.290 nan 0.000 0.547 80 M N -0.065 119.580 119.600 0.074 0.000 2.369 80 M HA 0.115 4.589 4.480 -0.010 0.000 0.254 80 M C 2.368 178.730 176.300 0.103 0.000 1.136 80 M CA 0.887 56.227 55.300 0.066 0.000 1.190 80 M CB -0.065 32.562 32.600 0.045 0.000 1.289 80 M HN 0.067 nan 8.290 nan 0.000 0.468 81 N N 1.731 120.531 118.700 0.166 0.000 2.060 81 N HA -0.200 4.534 4.740 -0.010 0.000 0.195 81 N C 1.219 176.916 175.510 0.313 0.000 1.028 81 N CA 1.877 55.109 53.050 0.303 0.000 0.861 81 N CB -0.863 37.893 38.487 0.449 0.000 1.029 81 N HN 0.404 nan 8.380 nan 0.000 0.428 82 N N -0.075 118.751 118.700 0.211 0.000 2.272 82 N HA -0.087 4.647 4.740 -0.010 0.000 0.185 82 N C 1.618 177.158 175.510 0.049 0.000 1.014 82 N CA 0.438 53.566 53.050 0.129 0.000 0.870 82 N CB -0.312 38.222 38.487 0.078 0.000 0.975 82 N HN 0.117 nan 8.380 nan 0.000 0.433 83 V N 0.116 120.055 119.914 0.042 0.000 2.379 83 V HA -0.090 4.024 4.120 -0.010 0.000 0.243 83 V C 1.856 177.901 176.094 -0.082 0.000 1.035 83 V CA 0.840 63.130 62.300 -0.017 0.000 1.035 83 V CB -0.504 31.324 31.823 0.008 0.000 0.673 83 V HN 0.133 nan 8.190 nan 0.000 0.457 84 F N 0.246 120.081 119.950 -0.191 0.000 2.102 84 F HA -0.202 4.319 4.527 -0.010 0.000 0.298 84 F C 2.247 177.801 175.800 -0.410 0.000 1.105 84 F CA 1.790 59.593 58.000 -0.330 0.000 1.239 84 F CB -0.445 38.278 39.000 -0.462 0.000 0.991 84 F HN 0.177 nan 8.300 nan 0.000 0.474 85 Y N 0.265 120.439 120.300 -0.208 0.000 2.242 85 Y HA -0.128 4.417 4.550 -0.008 0.000 0.291 85 Y C 2.756 178.340 175.900 -0.527 0.000 1.137 85 Y CA 1.724 59.564 58.100 -0.433 0.000 1.181 85 Y CB -0.874 37.408 38.460 -0.296 0.000 0.989 85 Y HN 0.035 nan 8.280 nan 0.000 0.527 86 R N -0.057 120.253 120.500 -0.316 0.000 2.062 86 R HA -0.107 4.227 4.340 -0.010 0.000 0.231 86 R C 2.583 178.340 176.300 -0.906 0.000 1.136 86 R CA 1.464 57.212 56.100 -0.586 0.000 0.948 86 R CB -0.882 29.140 30.300 -0.464 0.000 0.845 86 R HN 0.401 nan 8.270 nan 0.000 0.430 87 G N 0.576 109.003 108.800 -0.622 0.000 2.440 87 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.218 87 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.218 87 G C 1.523 176.158 174.900 -0.442 0.000 1.154 87 G CA 0.815 45.640 45.100 -0.459 0.000 0.767 87 G HN 0.330 nan 8.290 nan 0.000 0.552 88 R N 0.263 120.406 120.500 -0.595 0.000 2.075 88 R HA -0.017 4.317 4.340 -0.010 0.000 0.232 88 R C 2.783 178.916 176.300 -0.278 0.000 1.126 88 R CA 1.470 57.267 56.100 -0.505 0.000 0.963 88 R CB -0.716 29.139 30.300 -0.742 0.000 0.858 88 R HN 0.312 nan 8.270 nan 0.000 0.435 89 G N 0.106 108.704 108.800 -0.336 0.000 2.450 89 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.220 89 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.220 89 G C 0.956 175.853 174.900 -0.004 0.000 1.130 89 G CA 0.443 45.433 45.100 -0.184 0.000 0.760 89 G HN 0.272 nan 8.290 nan 0.000 0.557 90 F N 0.388 120.293 119.950 -0.075 0.000 2.661 90 F HA 0.292 4.813 4.527 -0.009 0.000 0.298 90 F C 1.733 177.510 175.800 -0.038 0.000 1.137 90 F CA -0.478 57.491 58.000 -0.052 0.000 1.454 90 F CB -0.244 38.716 39.000 -0.066 0.000 1.103 90 F HN 0.018 nan 8.300 nan 0.000 0.577 91 L N 0.422 121.720 121.223 0.124 0.000 2.998 91 L HA 0.119 4.453 4.340 -0.010 0.000 0.234 91 L C 0.333 177.298 176.870 0.158 0.000 1.350 91 L CA 0.039 54.957 54.840 0.129 0.000 1.202 91 L CB -1.145 40.957 42.059 0.071 0.000 1.583 91 L HN 0.183 nan 8.230 nan 0.000 0.456 92 E N 0.179 120.448 120.200 0.116 0.000 2.604 92 E HA -0.311 4.033 4.350 -0.010 0.000 0.255 92 E C 1.400 178.045 176.600 0.076 0.000 1.164 92 E CA 0.441 56.892 56.400 0.085 0.000 0.737 92 E CB -1.194 28.548 29.700 0.071 0.000 1.317 92 E HN 0.865 nan 8.360 nan 0.000 0.417 93 G N -0.289 108.565 108.800 0.089 0.000 2.196 93 G HA2 -0.453 3.501 3.960 -0.010 0.000 0.268 93 G HA3 -0.453 3.501 3.960 -0.010 0.000 0.268 93 G C 0.770 175.705 174.900 0.058 0.000 0.975 93 G CA 0.819 45.962 45.100 0.071 0.000 0.648 93 G HN 0.418 nan 8.290 nan 0.000 0.538 94 R N -1.080 119.458 120.500 0.064 0.000 2.328 94 R HA 0.091 4.425 4.340 -0.010 0.000 0.207 94 R C 0.852 176.968 176.300 -0.306 0.000 1.056 94 R CA 1.187 57.224 56.100 -0.104 0.000 1.016 94 R CB -0.127 30.089 30.300 -0.140 0.000 0.872 94 R HN 0.572 nan 8.270 nan 0.000 0.471 95 Y N -0.840 119.455 120.300 -0.008 0.000 2.706 95 Y HA 0.181 4.725 4.550 -0.010 0.000 0.255 95 Y C 0.630 176.537 175.900 0.012 0.000 1.163 95 Y CA -0.743 57.356 58.100 -0.003 0.000 1.174 95 Y CB 0.500 38.940 38.460 -0.033 0.000 1.200 95 Y HN -0.039 nan 8.280 nan 0.000 0.544 96 D N 0.397 120.860 120.400 0.105 0.000 2.277 96 D HA -0.121 4.513 4.640 -0.010 0.000 0.208 96 D C 1.222 177.577 176.300 0.092 0.000 0.962 96 D CA 1.231 55.289 54.000 0.097 0.000 0.865 96 D CB 0.090 40.933 40.800 0.072 0.000 0.939 96 D HN 0.547 nan 8.370 nan 0.000 0.510 97 D N 0.216 120.653 120.400 0.062 0.000 2.350 97 D HA -0.043 4.591 4.640 -0.010 0.000 0.213 97 D C 0.854 177.192 176.300 0.065 0.000 1.031 97 D CA -0.047 53.984 54.000 0.052 0.000 0.861 97 D CB -0.100 40.712 40.800 0.020 0.000 0.926 97 D HN 0.162 nan 8.370 nan 0.000 0.520 98 L N 0.656 121.936 121.223 0.095 0.000 2.371 98 L HA 0.333 4.667 4.340 -0.010 0.000 0.272 98 L C 0.846 177.785 176.870 0.115 0.000 1.124 98 L CA -0.887 54.017 54.840 0.106 0.000 0.816 98 L CB 1.042 43.192 42.059 0.153 0.000 1.129 98 L HN -0.201 nan 8.230 nan 0.000 0.448 99 R N 2.823 123.370 120.500 0.077 0.000 2.298 99 R HA 0.191 4.525 4.340 -0.010 0.000 0.310 99 R C -1.548 174.765 176.300 0.022 0.000 1.068 99 R CA -1.119 55.012 56.100 0.051 0.000 0.957 99 R CB 0.891 31.208 30.300 0.030 0.000 1.003 99 R HN 0.366 nan 8.270 nan 0.000 0.454 100 P HA 0.007 nan 4.420 nan 0.000 0.218 100 P C 0.277 177.439 177.300 -0.230 0.000 1.149 100 P CA 1.238 64.190 63.100 -0.247 0.000 0.817 100 P CB 0.276 31.679 31.700 -0.495 0.000 0.785 101 G N -0.825 107.897 108.800 -0.130 0.000 2.225 101 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.267 101 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.267 101 G C -0.159 174.660 174.900 -0.134 0.000 1.024 101 G CA -0.125 44.916 45.100 -0.098 0.000 0.784 101 G HN 0.329 nan 8.290 nan 0.000 0.507 102 L N -0.040 121.072 121.223 -0.185 0.000 2.298 102 L HA 0.475 4.809 4.340 -0.010 0.000 0.284 102 L C 1.010 177.824 176.870 -0.094 0.000 1.013 102 L CA -0.952 53.779 54.840 -0.181 0.000 0.824 102 L CB 1.466 43.330 42.059 -0.325 0.000 1.221 102 L HN 0.198 nan 8.230 nan 0.000 0.418 103 R N 4.531 124.999 120.500 -0.054 0.000 2.594 103 R HA 0.403 4.737 4.340 -0.010 0.000 0.272 103 R C 0.137 176.438 176.300 0.002 0.000 1.074 103 R CA 0.140 56.229 56.100 -0.019 0.000 1.105 103 R CB 0.583 30.876 30.300 -0.010 0.000 1.008 103 R HN 0.742 nan 8.270 nan 0.000 0.472 104 M N 1.762 121.377 119.600 0.025 0.000 5.138 104 M HA 0.198 4.672 4.480 -0.010 0.000 0.619 104 M C -0.537 175.790 176.300 0.046 0.000 2.259 104 M CA -0.590 54.743 55.300 0.055 0.000 0.432 104 M CB 0.479 33.137 32.600 0.096 0.000 1.469 104 M HN 0.338 nan 8.290 nan 0.000 0.661 105 N N 1.765 120.479 118.700 0.024 0.000 2.247 105 N HA -0.146 4.588 4.740 -0.010 0.000 0.189 105 N C 1.520 177.019 175.510 -0.018 0.000 1.009 105 N CA 1.270 54.324 53.050 0.006 0.000 0.872 105 N CB -0.113 38.377 38.487 0.005 0.000 0.980 105 N HN 0.499 nan 8.380 nan 0.000 0.436 106 I N 1.090 121.654 120.570 -0.010 0.000 2.454 106 I HA -0.157 4.007 4.170 -0.010 0.000 0.254 106 I C 1.482 177.476 176.117 -0.205 0.000 1.156 106 I CA 0.801 62.058 61.300 -0.071 0.000 1.433 106 I CB -0.372 37.632 38.000 0.006 0.000 1.082 106 I HN 0.015 nan 8.210 nan 0.000 0.432 107 I N 0.898 121.436 120.570 -0.053 0.000 2.546 107 I HA -0.126 4.038 4.170 -0.010 0.000 0.255 107 I C 2.292 178.350 176.117 -0.100 0.000 1.163 107 I CA 0.843 62.130 61.300 -0.022 0.000 1.457 107 I CB -1.604 36.486 38.000 0.150 0.000 1.092 107 I HN 0.128 nan 8.210 nan 0.000 0.434 108 A N 1.001 123.775 122.820 -0.076 0.000 2.247 108 A HA -0.060 4.254 4.320 -0.010 0.000 0.205 108 A C 0.677 178.183 177.584 -0.129 0.000 1.261 108 A CA 0.159 52.157 52.037 -0.066 0.000 0.853 108 A CB -0.920 18.059 19.000 -0.035 0.000 0.793 108 A HN 0.629 nan 8.150 nan 0.000 0.487 109 N N -0.879 117.664 118.700 -0.261 0.000 4.188 109 N HA -0.111 4.623 4.740 -0.010 0.000 0.325 109 N C -2.624 172.733 175.510 -0.256 0.000 2.031 109 N CA 0.985 53.797 53.050 -0.397 0.000 3.095 109 N CB 0.019 38.345 38.487 -0.269 0.000 0.283 109 N HN 0.314 nan 8.380 nan 0.000 0.862 110 P HA 0.164 nan 4.420 nan 0.000 0.333 110 P C 0.519 177.804 177.300 -0.025 0.000 1.315 110 P CA 0.119 63.176 63.100 -0.072 0.000 0.746 110 P CB -0.002 31.718 31.700 0.033 0.000 1.575 111 G N -0.472 108.343 108.800 0.025 0.000 3.229 111 G HA2 0.281 4.236 3.960 -0.010 0.000 0.214 111 G HA3 0.281 4.236 3.960 -0.010 0.000 0.214 111 G C 0.726 175.654 174.900 0.047 0.000 1.256 111 G CA 0.014 45.126 45.100 0.019 0.000 1.042 111 G HN 0.540 nan 8.290 nan 0.000 0.497 112 I N -4.593 116.006 120.570 0.047 0.000 3.095 112 I HA 0.627 4.791 4.170 -0.010 0.000 0.310 112 I C -2.728 173.393 176.117 0.006 0.000 1.196 112 I CA -3.225 58.110 61.300 0.058 0.000 0.985 112 I CB 2.430 40.515 38.000 0.142 0.000 1.250 112 I HN -0.266 nan 8.210 nan 0.000 0.446 113 P HA 0.134 nan 4.420 nan 0.000 0.276 113 P C -1.205 176.062 177.300 -0.054 0.000 1.235 113 P CA -0.176 62.903 63.100 -0.036 0.000 0.772 113 P CB 0.635 32.313 31.700 -0.036 0.000 0.871 114 K N 2.826 123.196 120.400 -0.051 0.000 2.163 114 K HA 0.268 4.582 4.320 -0.010 0.000 0.267 114 K C 0.711 177.270 176.600 -0.068 0.000 1.098 114 K CA 0.167 56.431 56.287 -0.037 0.000 1.062 114 K CB -0.372 32.107 32.500 -0.034 0.000 1.033 114 K HN 0.556 nan 8.250 nan 0.000 0.396 115 A N 2.928 125.679 122.820 -0.115 0.000 2.511 115 A HA -0.070 4.244 4.320 -0.010 0.000 0.201 115 A C 1.279 178.677 177.584 -0.310 0.000 1.628 115 A CA -0.223 51.709 52.037 -0.174 0.000 1.578 115 A CB -0.267 18.646 19.000 -0.146 0.000 1.443 115 A HN 0.617 nan 8.150 nan 0.000 0.514 116 N N -0.749 117.687 118.700 -0.439 0.000 2.106 116 N HA -0.093 4.642 4.740 -0.010 0.000 0.188 116 N C 1.626 176.402 175.510 -1.224 0.000 1.029 116 N CA 1.653 54.149 53.050 -0.925 0.000 0.848 116 N CB -0.205 37.643 38.487 -1.065 0.000 1.007 116 N HN 0.450 nan 8.380 nan 0.000 0.423 117 F N 2.638 122.106 119.950 -0.804 0.000 2.161 117 F HA -0.131 4.389 4.527 -0.012 0.000 0.300 117 F C 2.374 178.012 175.800 -0.270 0.000 1.089 117 F CA 1.325 59.135 58.000 -0.318 0.000 1.282 117 F CB -0.019 38.923 39.000 -0.096 0.000 1.010 117 F HN -0.031 nan 8.300 nan 0.000 0.485 118 E N 0.146 120.175 120.200 -0.284 0.000 2.150 118 E HA -0.195 4.150 4.350 -0.010 0.000 0.193 118 E C 2.184 178.578 176.600 -0.344 0.000 0.985 118 E CA 1.020 57.178 56.400 -0.403 0.000 0.814 118 E CB -0.484 29.071 29.700 -0.241 0.000 0.752 118 E HN 0.440 nan 8.360 nan 0.000 0.466 119 L N -0.062 120.958 121.223 -0.339 0.000 2.072 119 L HA -0.093 4.241 4.340 -0.010 0.000 0.205 119 L C 1.968 178.835 176.870 -0.006 0.000 1.079 119 L CA 1.337 56.051 54.840 -0.211 0.000 0.752 119 L CB -0.434 41.404 42.059 -0.368 0.000 0.906 119 L HN 0.134 nan 8.230 nan 0.000 0.436 120 W N -0.577 120.648 121.300 -0.124 0.000 2.418 120 W HA 0.033 4.692 4.660 -0.002 0.000 0.292 120 W C 2.658 179.061 176.519 -0.192 0.000 1.213 120 W CA 0.903 58.163 57.345 -0.142 0.000 1.283 120 W CB -1.546 27.806 29.460 -0.179 0.000 1.119 120 W HN 0.189 nan 8.180 nan 0.000 0.542 121 S N 0.484 116.072 115.700 -0.187 0.000 2.402 121 S HA -0.163 4.301 4.470 -0.010 0.000 0.229 121 S C 1.566 176.303 174.600 0.229 0.000 1.021 121 S CA 1.198 59.298 58.200 -0.165 0.000 0.974 121 S CB -0.728 62.081 63.200 -0.652 0.000 0.800 121 S HN 0.211 nan 8.310 nan 0.000 0.484 122 F N 2.794 122.824 119.950 0.133 0.000 2.084 122 F HA -0.064 4.459 4.527 -0.006 0.000 0.296 122 F C 2.351 178.231 175.800 0.134 0.000 1.111 122 F CA 1.131 59.285 58.000 0.257 0.000 1.224 122 F CB -0.852 38.237 39.000 0.148 0.000 0.991 122 F HN 0.170 nan 8.300 nan 0.000 0.471 123 A N -0.022 122.887 122.820 0.149 0.000 1.908 123 A HA -0.151 4.163 4.320 -0.010 0.000 0.218 123 A C 2.302 179.845 177.584 -0.068 0.000 1.181 123 A CA 2.116 54.159 52.037 0.010 0.000 0.627 123 A CB -1.440 17.649 19.000 0.148 0.000 0.818 123 A HN 0.320 nan 8.150 nan 0.000 0.445 124 V N -0.125 119.786 119.914 -0.005 0.000 2.358 124 V HA -0.192 3.922 4.120 -0.010 0.000 0.246 124 V C 2.737 178.809 176.094 -0.036 0.000 1.047 124 V CA 2.205 64.497 62.300 -0.014 0.000 1.035 124 V CB -0.682 31.150 31.823 0.016 0.000 0.658 124 V HN 0.571 nan 8.190 nan 0.000 0.452 125 S N 0.435 116.115 115.700 -0.033 0.000 2.399 125 S HA -0.171 4.293 4.470 -0.010 0.000 0.231 125 S C 2.177 176.686 174.600 -0.152 0.000 1.022 125 S CA 1.349 59.509 58.200 -0.068 0.000 0.983 125 S CB -0.421 62.739 63.200 -0.067 0.000 0.803 125 S HN 0.658 nan 8.310 nan 0.000 0.480 126 A N 1.425 124.091 122.820 -0.257 0.000 1.898 126 A HA 0.039 4.353 4.320 -0.010 0.000 0.216 126 A C 2.050 179.551 177.584 -0.139 0.000 1.181 126 A CA 0.963 52.848 52.037 -0.254 0.000 0.620 126 A CB -0.577 18.206 19.000 -0.362 0.000 0.819 126 A HN 0.481 nan 8.150 nan 0.000 0.442 127 I N -0.048 120.456 120.570 -0.111 0.000 2.252 127 I HA -0.200 3.965 4.170 -0.010 0.000 0.245 127 I C 1.700 177.790 176.117 -0.046 0.000 1.102 127 I CA 1.023 62.282 61.300 -0.068 0.000 1.385 127 I CB -0.333 37.634 38.000 -0.055 0.000 1.064 127 I HN 0.276 nan 8.210 nan 0.000 0.414 128 N N 0.824 119.499 118.700 -0.040 0.000 2.446 128 N HA 0.004 4.738 4.740 -0.010 0.000 0.179 128 N C 1.087 176.587 175.510 -0.017 0.000 1.054 128 N CA 1.057 54.096 53.050 -0.019 0.000 0.905 128 N CB 0.251 38.735 38.487 -0.004 0.000 0.973 128 N HN 0.419 nan 8.380 nan 0.000 0.448 129 G N 1.001 109.781 108.800 -0.035 0.000 2.291 129 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.271 129 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.271 129 G C -0.214 174.678 174.900 -0.013 0.000 1.099 129 G CA 0.142 45.230 45.100 -0.021 0.000 0.919 129 G HN 0.449 nan 8.290 nan 0.000 0.496 130 C N 1.833 121.109 119.300 -0.040 0.000 2.258 130 C HA 0.730 5.184 4.460 -0.010 0.000 0.321 130 C C 2.111 177.063 174.990 -0.063 0.000 1.168 130 C CA 0.437 59.428 59.018 -0.045 0.000 1.531 130 C CB -0.217 27.506 27.740 -0.028 0.000 2.095 130 C HN 1.162 nan 8.230 nan 0.000 0.449 131 S N 3.327 119.007 115.700 -0.034 0.000 2.356 131 S HA -0.282 4.182 4.470 -0.010 0.000 0.223 131 S C 1.729 176.284 174.600 -0.075 0.000 1.032 131 S CA 2.051 60.229 58.200 -0.036 0.000 1.005 131 S CB -0.921 62.288 63.200 0.015 0.000 0.867 131 S HN 0.999 nan 8.310 nan 0.000 0.449 132 H N 0.912 119.899 119.070 -0.138 0.000 2.289 132 H HA -0.153 4.397 4.556 -0.009 0.000 0.294 132 H C 2.075 177.227 175.328 -0.294 0.000 1.095 132 H CA 2.458 58.403 56.048 -0.173 0.000 1.256 132 H CB -0.969 28.705 29.762 -0.147 0.000 1.359 132 H HN 0.521 nan 8.280 nan 0.000 0.487 133 C N -0.281 118.845 119.300 -0.290 0.000 2.466 133 C HA -0.025 4.429 4.460 -0.010 0.000 0.278 133 C C 2.818 177.289 174.990 -0.864 0.000 1.288 133 C CA 0.581 59.171 59.018 -0.713 0.000 1.722 133 C CB -1.190 26.298 27.740 -0.420 0.000 2.017 133 C HN 0.645 nan 8.230 nan 0.000 0.488 134 L N 1.172 122.157 121.223 -0.397 0.000 1.990 134 L HA -0.143 4.191 4.340 -0.010 0.000 0.213 134 L C 2.551 179.388 176.870 -0.056 0.000 1.072 134 L CA 2.007 56.728 54.840 -0.197 0.000 0.755 134 L CB -0.769 41.191 42.059 -0.166 0.000 0.889 134 L HN 0.206 nan 8.230 nan 0.000 0.432 135 V N 0.037 119.873 119.914 -0.131 0.000 2.255 135 V HA -0.360 3.754 4.120 -0.010 0.000 0.247 135 V C 2.783 178.822 176.094 -0.092 0.000 1.051 135 V CA 1.888 64.139 62.300 -0.080 0.000 1.018 135 V CB -1.462 30.284 31.823 -0.129 0.000 0.641 135 V HN 0.647 nan 8.190 nan 0.000 0.445 136 A N -0.522 122.126 122.820 -0.286 0.000 1.908 136 A HA -0.203 4.111 4.320 -0.010 0.000 0.218 136 A C 2.142 179.799 177.584 0.122 0.000 1.181 136 A CA 2.025 53.956 52.037 -0.176 0.000 0.627 136 A CB -0.791 17.965 19.000 -0.407 0.000 0.818 136 A HN 0.561 nan 8.150 nan 0.000 0.445 137 F N -0.583 119.400 119.950 0.055 0.000 2.234 137 F HA -0.130 4.392 4.527 -0.008 0.000 0.299 137 F C 2.592 178.411 175.800 0.032 0.000 1.087 137 F CA 0.810 58.855 58.000 0.076 0.000 1.340 137 F CB -0.039 39.058 39.000 0.162 0.000 1.031 137 F HN 0.280 nan 8.300 nan 0.000 0.500 138 E N 0.668 121.015 120.200 0.245 0.000 2.072 138 E HA -0.271 4.074 4.350 -0.010 0.000 0.191 138 E C 1.932 178.568 176.600 0.060 0.000 0.985 138 E CA 1.532 57.958 56.400 0.043 0.000 0.801 138 E CB -0.385 29.386 29.700 0.117 0.000 0.750 138 E HN 0.451 nan 8.360 nan 0.000 0.452 139 H N 0.316 119.395 119.070 0.015 0.000 2.270 139 H HA -0.054 4.499 4.556 -0.005 0.000 0.299 139 H C 1.968 177.297 175.328 0.003 0.000 1.077 139 H CA 2.883 58.930 56.048 -0.001 0.000 1.294 139 H CB -0.545 29.213 29.762 -0.007 0.000 1.371 139 H HN 0.068 nan 8.280 nan 0.000 0.491 140 T N 1.098 115.622 114.554 -0.050 0.000 2.803 140 T HA -0.130 4.214 4.350 -0.010 0.000 0.269 140 T C 2.310 176.943 174.700 -0.113 0.000 1.052 140 T CA 1.420 63.453 62.100 -0.112 0.000 1.136 140 T CB -0.341 68.548 68.868 0.035 0.000 0.864 140 T HN 0.224 nan 8.240 nan 0.000 0.467 141 L N 0.155 121.329 121.223 -0.082 0.000 2.093 141 L HA -0.068 4.267 4.340 -0.010 0.000 0.208 141 L C 2.937 179.734 176.870 -0.122 0.000 1.085 141 L CA 0.962 55.731 54.840 -0.118 0.000 0.755 141 L CB -0.310 41.651 42.059 -0.164 0.000 0.904 141 L HN 0.084 nan 8.230 nan 0.000 0.435 142 R N -0.393 120.035 120.500 -0.119 0.000 2.061 142 R HA -0.077 4.257 4.340 -0.010 0.000 0.230 142 R C 2.201 178.433 176.300 -0.113 0.000 1.140 142 R CA 1.804 57.844 56.100 -0.101 0.000 0.940 142 R CB -1.526 28.733 30.300 -0.069 0.000 0.839 142 R HN 0.260 nan 8.270 nan 0.000 0.429 143 T N 1.590 116.042 114.554 -0.170 0.000 2.760 143 T HA -0.104 4.240 4.350 -0.010 0.000 0.269 143 T C 1.913 176.546 174.700 -0.111 0.000 1.047 143 T CA 1.435 63.438 62.100 -0.162 0.000 1.139 143 T CB -0.199 68.517 68.868 -0.253 0.000 0.855 143 T HN 0.001 nan 8.240 nan 0.000 0.471 144 V N 0.014 119.864 119.914 -0.108 0.000 2.951 144 V HA 0.262 4.376 4.120 -0.010 0.000 0.255 144 V C 1.618 177.668 176.094 -0.072 0.000 1.088 144 V CA 0.924 63.173 62.300 -0.084 0.000 1.109 144 V CB -0.700 31.070 31.823 -0.088 0.000 0.724 144 V HN 0.706 nan 8.190 nan 0.000 0.471 145 G N 0.551 109.307 108.800 -0.075 0.000 2.683 145 G HA2 -0.123 3.831 3.960 -0.010 0.000 0.234 145 G HA3 -0.123 3.831 3.960 -0.010 0.000 0.234 145 G C -0.490 174.371 174.900 -0.065 0.000 1.135 145 G CA -0.142 44.921 45.100 -0.061 0.000 0.975 145 G HN 0.367 nan 8.290 nan 0.000 0.511 146 V N 0.636 120.504 119.914 -0.076 0.000 2.531 146 V HA 0.429 4.543 4.120 -0.010 0.000 0.301 146 V C 0.039 176.089 176.094 -0.074 0.000 1.034 146 V CA -1.343 60.908 62.300 -0.081 0.000 0.865 146 V CB 1.828 33.584 31.823 -0.111 0.000 0.995 146 V HN 0.372 nan 8.190 nan 0.000 0.424 147 D N 3.553 123.919 120.400 -0.057 0.000 2.533 147 D HA -0.003 4.632 4.640 -0.010 0.000 0.236 147 D C 1.526 177.797 176.300 -0.049 0.000 1.137 147 D CA 0.122 54.095 54.000 -0.045 0.000 0.867 147 D CB 0.790 41.573 40.800 -0.028 0.000 1.170 147 D HN 0.648 nan 8.370 nan 0.000 0.474 148 R N 2.667 123.140 120.500 -0.046 0.000 2.152 148 R HA -0.143 4.191 4.340 -0.010 0.000 0.232 148 R C 1.064 177.367 176.300 0.005 0.000 1.117 148 R CA 0.949 57.024 56.100 -0.040 0.000 0.981 148 R CB -0.322 29.948 30.300 -0.050 0.000 0.870 148 R HN 0.483 nan 8.270 nan 0.000 0.451 149 E N 1.432 121.634 120.200 0.003 0.000 2.208 149 E HA -0.068 4.277 4.350 -0.010 0.000 0.193 149 E C 1.859 178.528 176.600 0.116 0.000 0.988 149 E CA 1.062 57.499 56.400 0.062 0.000 0.828 149 E CB -0.074 29.637 29.700 0.019 0.000 0.763 149 E HN 0.469 nan 8.360 nan 0.000 0.478 150 A N 2.048 124.893 122.820 0.041 0.000 1.874 150 A HA 0.012 4.326 4.320 -0.010 0.000 0.214 150 A C 2.344 179.931 177.584 0.006 0.000 1.189 150 A CA 0.667 52.716 52.037 0.020 0.000 0.615 150 A CB -0.584 18.404 19.000 -0.021 0.000 0.830 150 A HN 0.149 nan 8.150 nan 0.000 0.443 151 I N -1.597 118.940 120.570 -0.055 0.000 2.208 151 I HA -0.262 3.902 4.170 -0.010 0.000 0.245 151 I C 2.355 178.478 176.117 0.010 0.000 1.097 151 I CA 1.632 62.816 61.300 -0.193 0.000 1.363 151 I CB -0.361 37.441 38.000 -0.331 0.000 1.051 151 I HN 0.411 nan 8.210 nan 0.000 0.413 152 F N 1.886 121.811 119.950 -0.042 0.000 2.134 152 F HA -0.248 4.272 4.527 -0.011 0.000 0.299 152 F C 2.456 178.291 175.800 0.058 0.000 1.097 152 F CA 2.009 60.031 58.000 0.037 0.000 1.264 152 F CB -0.216 38.792 39.000 0.014 0.000 1.001 152 F HN -0.001 nan 8.300 nan 0.000 0.479 153 E N 0.183 120.442 120.200 0.100 0.000 2.106 153 E HA -0.118 4.226 4.350 -0.010 0.000 0.192 153 E C 2.165 178.750 176.600 -0.025 0.000 0.984 153 E CA 1.215 57.613 56.400 -0.004 0.000 0.806 153 E CB -0.390 29.333 29.700 0.039 0.000 0.750 153 E HN 0.381 nan 8.360 nan 0.000 0.458 154 A N 0.281 123.130 122.820 0.049 0.000 1.930 154 A HA -0.115 4.199 4.320 -0.010 0.000 0.217 154 A C 2.112 179.772 177.584 0.128 0.000 1.175 154 A CA 1.320 53.426 52.037 0.115 0.000 0.627 154 A CB -0.634 18.491 19.000 0.208 0.000 0.815 154 A HN 0.385 nan 8.150 nan 0.000 0.443 155 L N -0.137 121.180 121.223 0.157 0.000 2.056 155 L HA -0.108 4.226 4.340 -0.010 0.000 0.207 155 L C 2.159 178.956 176.870 -0.121 0.000 1.078 155 L CA 2.148 57.017 54.840 0.050 0.000 0.749 155 L CB -0.457 41.648 42.059 0.076 0.000 0.901 155 L HN 0.311 nan 8.230 nan 0.000 0.433 156 K N -0.378 119.888 120.400 -0.224 0.000 2.057 156 K HA -0.063 4.251 4.320 -0.010 0.000 0.206 156 K C 2.101 178.620 176.600 -0.134 0.000 1.050 156 K CA 1.262 57.416 56.287 -0.222 0.000 0.935 156 K CB -0.430 31.908 32.500 -0.270 0.000 0.715 156 K HN 0.461 nan 8.250 nan 0.000 0.439 157 A N 1.782 124.537 122.820 -0.109 0.000 1.908 157 A HA -0.147 4.167 4.320 -0.010 0.000 0.218 157 A C 2.405 179.936 177.584 -0.088 0.000 1.181 157 A CA 1.925 53.901 52.037 -0.102 0.000 0.627 157 A CB -0.664 18.276 19.000 -0.101 0.000 0.818 157 A HN 0.343 nan 8.150 nan 0.000 0.445 158 A N -0.148 122.631 122.820 -0.068 0.000 1.877 158 A HA 0.161 4.475 4.320 -0.010 0.000 0.216 158 A C 2.537 180.077 177.584 -0.074 0.000 1.186 158 A CA 2.189 54.186 52.037 -0.066 0.000 0.620 158 A CB -1.095 17.863 19.000 -0.069 0.000 0.822 158 A HN 1.070 nan 8.150 nan 0.000 0.443 159 A N -0.085 122.685 122.820 -0.083 0.000 1.902 159 A HA -0.071 4.244 4.320 -0.010 0.000 0.217 159 A C 2.134 179.680 177.584 -0.064 0.000 1.181 159 A CA 1.488 53.481 52.037 -0.073 0.000 0.623 159 A CB -0.644 18.308 19.000 -0.081 0.000 0.818 159 A HN 0.500 nan 8.150 nan 0.000 0.443 160 I N -0.290 120.236 120.570 -0.072 0.000 2.127 160 I HA -0.250 3.914 4.170 -0.010 0.000 0.241 160 I C 2.332 178.414 176.117 -0.059 0.000 1.075 160 I CA 1.421 62.682 61.300 -0.065 0.000 1.334 160 I CB -0.449 37.505 38.000 -0.076 0.000 1.040 160 I HN 0.155 nan 8.210 nan 0.000 0.405 161 V N 0.085 119.958 119.914 -0.067 0.000 2.469 161 V HA -0.280 3.834 4.120 -0.010 0.000 0.251 161 V C 2.519 178.586 176.094 -0.045 0.000 1.064 161 V CA 2.050 64.314 62.300 -0.060 0.000 1.066 161 V CB -0.566 31.216 31.823 -0.069 0.000 0.667 161 V HN 0.374 nan 8.190 nan 0.000 0.461 162 S N 0.445 116.118 115.700 -0.044 0.000 2.368 162 S HA -0.107 4.357 4.470 -0.010 0.000 0.224 162 S C 2.103 176.688 174.600 -0.025 0.000 1.029 162 S CA 1.336 59.516 58.200 -0.034 0.000 0.988 162 S CB -0.605 62.574 63.200 -0.036 0.000 0.838 162 S HN 0.696 nan 8.310 nan 0.000 0.462 163 G N 1.128 109.912 108.800 -0.027 0.000 2.422 163 G HA2 -0.151 3.803 3.960 -0.010 0.000 0.218 163 G HA3 -0.151 3.803 3.960 -0.010 0.000 0.218 163 G C 1.420 176.310 174.900 -0.017 0.000 1.146 163 G CA 1.013 46.103 45.100 -0.017 0.000 0.769 163 G HN 0.431 nan 8.290 nan 0.000 0.547 164 V N 1.451 121.349 119.914 -0.026 0.000 2.358 164 V HA -0.107 4.007 4.120 -0.010 0.000 0.246 164 V C 3.294 179.377 176.094 -0.019 0.000 1.047 164 V CA 1.907 64.191 62.300 -0.027 0.000 1.035 164 V CB -0.857 30.946 31.823 -0.033 0.000 0.658 164 V HN 0.475 nan 8.190 nan 0.000 0.452 165 A N -0.026 122.783 122.820 -0.017 0.000 1.858 165 A HA -0.319 3.995 4.320 -0.010 0.000 0.216 165 A C 2.219 179.801 177.584 -0.002 0.000 1.190 165 A CA 2.338 54.369 52.037 -0.011 0.000 0.617 165 A CB -0.647 18.345 19.000 -0.013 0.000 0.827 165 A HN 0.543 nan 8.150 nan 0.000 0.443 166 Q N 0.010 119.811 119.800 0.001 0.000 2.061 166 Q HA -0.088 4.246 4.340 -0.010 0.000 0.204 166 Q C 2.034 178.051 176.000 0.029 0.000 0.984 166 Q CA 2.628 58.439 55.803 0.014 0.000 0.846 166 Q CB -0.702 28.045 28.738 0.015 0.000 0.902 166 Q HN 0.543 nan 8.270 nan 0.000 0.421 167 A N 0.387 123.221 122.820 0.024 0.000 1.877 167 A HA -0.133 4.181 4.320 -0.010 0.000 0.216 167 A C 2.075 179.666 177.584 0.012 0.000 1.186 167 A CA 1.465 53.519 52.037 0.029 0.000 0.620 167 A CB -0.863 18.126 19.000 -0.017 0.000 0.822 167 A HN 0.485 nan 8.150 nan 0.000 0.443 168 L N -0.541 120.678 121.223 -0.006 0.000 2.083 168 L HA -0.138 4.196 4.340 -0.010 0.000 0.209 168 L C 2.851 179.726 176.870 0.008 0.000 1.083 168 L CA 2.034 56.870 54.840 -0.008 0.000 0.752 168 L CB -1.343 40.709 42.059 -0.012 0.000 0.899 168 L HN 0.458 nan 8.230 nan 0.000 0.433 169 A N -1.430 121.398 122.820 0.013 0.000 1.969 169 A HA -0.159 4.155 4.320 -0.010 0.000 0.218 169 A C 2.264 179.865 177.584 0.028 0.000 1.169 169 A CA 1.954 54.001 52.037 0.017 0.000 0.635 169 A CB -0.593 18.416 19.000 0.014 0.000 0.810 169 A HN 0.420 nan 8.150 nan 0.000 0.445 170 T N 0.929 115.510 114.554 0.046 0.000 2.732 170 T HA -0.110 4.234 4.350 -0.010 0.000 0.261 170 T C 1.881 176.623 174.700 0.070 0.000 1.040 170 T CA 1.629 63.769 62.100 0.068 0.000 1.145 170 T CB -0.591 68.348 68.868 0.117 0.000 0.866 170 T HN 0.672 nan 8.240 nan 0.000 0.427 171 I N 0.717 121.328 120.570 0.069 0.000 2.264 171 I HA -0.133 4.032 4.170 -0.010 0.000 0.248 171 I C 2.086 178.223 176.117 0.033 0.000 1.111 171 I CA 1.692 63.025 61.300 0.054 0.000 1.382 171 I CB -0.700 37.312 38.000 0.020 0.000 1.060 171 I HN 0.199 nan 8.210 nan 0.000 0.418 172 E N 1.476 121.690 120.200 0.023 0.000 2.409 172 E HA -0.059 4.285 4.350 -0.010 0.000 0.198 172 E C 2.081 178.691 176.600 0.017 0.000 1.024 172 E CA 0.926 57.335 56.400 0.016 0.000 0.861 172 E CB -0.051 29.655 29.700 0.011 0.000 0.788 172 E HN 0.730 nan 8.360 nan 0.000 0.521 173 A N 0.030 122.863 122.820 0.023 0.000 2.252 173 A HA 0.186 4.500 4.320 -0.010 0.000 0.213 173 A C 1.710 179.306 177.584 0.021 0.000 1.188 173 A CA 0.006 52.055 52.037 0.019 0.000 0.863 173 A CB 0.329 19.340 19.000 0.019 0.000 0.893 173 A HN 0.107 nan 8.150 nan 0.000 0.495 174 L N -0.123 121.118 121.223 0.029 0.000 2.781 174 L HA 0.140 4.474 4.340 -0.010 0.000 0.245 174 L C 1.322 178.209 176.870 0.029 0.000 1.118 174 L CA 0.421 55.279 54.840 0.030 0.000 0.918 174 L CB 0.314 42.399 42.059 0.043 0.000 1.246 174 L HN 0.408 nan 8.230 nan 0.000 0.526 175 S N 0.000 115.716 115.700 0.027 0.000 2.498 175 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 175 S CA 0.000 58.213 58.200 0.022 0.000 1.107 175 S CB 0.000 63.211 63.200 0.019 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517