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 1ofr_1_F DATA FIRST_RESID 20 DATA SEQUENCE EEDVRILGYD PLASPALLQV QIPATPTSLE TAKRGRREAI DIITGKDDRV DATA SEQUENCE LVIVGPCSIH DLEAAQEYAL RLKKLSDELK GDLSIIMRAY LEKPRXXVGW DATA SEQUENCE KGLINDPDVN NTFNINKGLQ SARQLFVNLT NIGLPIGSEM LDTISPQYLA DATA SEQUENCE DLVSFGAIGA RTTESQLHRE LASGLSFPVG FKNGTDGTLN VAVDACQAAA DATA SEQUENCE HSHHFMGVTK HGVAAITTTK GNEHCFVILR GGKKGTNYDA KSVAEAKAQL DATA SEQUENCE PAGSNGLMID YSHGNSNKDF RNQPKVNDVV CEQIANGENA ITGVMIESNI DATA SEQUENCE NEGNQGIPXX GKAGLKYGVS ITDACIGWET TEDVLRKLAA AVRQRREVNK DATA SEQUENCE K 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.610 176.600 0.017 0.000 1.382 20 E CA 0.000 56.408 56.400 0.013 0.000 0.976 20 E CB 0.000 29.707 29.700 0.011 0.000 0.812 21 E N 2.107 122.321 120.200 0.023 0.000 2.446 21 E HA 0.277 4.627 4.350 -0.000 0.000 0.269 21 E C -0.791 175.831 176.600 0.037 0.000 0.977 21 E CA -0.916 55.502 56.400 0.029 0.000 0.854 21 E CB 0.829 30.550 29.700 0.035 0.000 1.545 21 E HN 0.448 nan 8.360 nan 0.000 0.448 22 D N -0.066 120.362 120.400 0.046 0.000 2.997 22 D HA -0.184 4.456 4.640 -0.000 0.000 0.226 22 D C 1.280 177.594 176.300 0.023 0.000 1.189 22 D CA 1.180 55.209 54.000 0.049 0.000 0.834 22 D CB -1.444 39.415 40.800 0.099 0.000 1.105 22 D HN 0.334 nan 8.370 nan 0.000 0.415 23 V N -2.581 117.342 119.914 0.016 0.000 2.720 23 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 23 V C 1.813 177.905 176.094 -0.002 0.000 1.082 23 V CA 1.566 63.871 62.300 0.008 0.000 1.101 23 V CB -0.274 31.554 31.823 0.008 0.000 0.693 23 V HN 0.225 nan 8.190 nan 0.000 0.479 24 R N -0.031 120.464 120.500 -0.010 0.000 2.468 24 R HA 0.414 4.754 4.340 -0.000 0.000 0.280 24 R C -0.299 175.973 176.300 -0.047 0.000 0.963 24 R CA -0.245 55.841 56.100 -0.023 0.000 1.083 24 R CB 0.572 30.859 30.300 -0.022 0.000 1.200 24 R HN 0.375 nan 8.270 nan 0.000 0.541 25 I N 2.168 122.707 120.570 -0.053 0.000 2.330 25 I HA 0.096 4.266 4.170 -0.000 0.000 0.286 25 I C 1.331 177.387 176.117 -0.101 0.000 1.025 25 I CA -0.236 60.994 61.300 -0.116 0.000 1.197 25 I CB 1.368 39.287 38.000 -0.135 0.000 1.358 25 I HN 0.067 nan 8.210 nan 0.000 0.467 26 L N 5.311 126.469 121.223 -0.108 0.000 2.376 26 L HA 0.166 4.506 4.340 -0.000 0.000 0.219 26 L C 1.032 177.864 176.870 -0.065 0.000 1.133 26 L CA 0.314 55.115 54.840 -0.064 0.000 0.816 26 L CB -0.300 41.732 42.059 -0.045 0.000 0.933 26 L HN 0.837 nan 8.230 nan 0.000 0.449 27 G N -1.665 107.043 108.800 -0.154 0.000 2.345 27 G HA2 0.173 4.133 3.960 -0.000 0.000 0.310 27 G HA3 0.173 4.133 3.960 -0.000 0.000 0.310 27 G C -1.909 172.857 174.900 -0.223 0.000 1.476 27 G CA -0.904 44.143 45.100 -0.089 0.000 0.978 27 G HN -0.162 nan 8.290 nan 0.000 0.656 28 Y N 0.812 121.115 120.300 0.005 0.000 2.352 28 Y HA 0.544 5.094 4.550 -0.000 0.000 0.339 28 Y C 0.170 176.075 175.900 0.008 0.000 0.992 28 Y CA -0.840 57.263 58.100 0.004 0.000 1.100 28 Y CB 1.923 40.385 38.460 0.003 0.000 1.192 28 Y HN 0.375 nan 8.280 nan 0.000 0.458 29 D N 4.405 124.885 120.400 0.133 0.000 2.181 29 D HA 0.297 4.937 4.640 -0.000 0.000 0.248 29 D C -2.280 174.072 176.300 0.087 0.000 1.020 29 D CA -1.272 52.781 54.000 0.089 0.000 0.891 29 D CB 1.555 42.388 40.800 0.055 0.000 1.187 29 D HN 0.355 nan 8.370 nan 0.000 0.443 30 P HA 0.160 nan 4.420 nan 0.000 0.268 30 P C -0.855 176.476 177.300 0.052 0.000 1.205 30 P CA -0.461 62.672 63.100 0.054 0.000 0.771 30 P CB 0.895 32.619 31.700 0.039 0.000 0.858 31 L N 2.631 123.890 121.223 0.060 0.000 2.372 31 L HA 0.590 4.930 4.340 -0.000 0.000 0.274 31 L C -0.169 176.760 176.870 0.097 0.000 0.988 31 L CA -0.812 54.069 54.840 0.069 0.000 0.833 31 L CB 1.270 43.377 42.059 0.079 0.000 1.236 31 L HN 0.572 nan 8.230 nan 0.000 0.410 32 A N 3.560 126.439 122.820 0.099 0.000 2.567 32 A HA 0.399 4.719 4.320 -0.000 0.000 0.240 32 A C 0.697 178.412 177.584 0.219 0.000 1.053 32 A CA 0.663 52.775 52.037 0.124 0.000 0.755 32 A CB -0.368 18.702 19.000 0.117 0.000 0.978 32 A HN 1.001 nan 8.150 nan 0.000 0.507 33 S N 2.899 118.677 115.700 0.130 0.000 2.608 33 S HA 0.366 4.836 4.470 -0.000 0.000 0.261 33 S C -1.809 172.744 174.600 -0.078 0.000 1.314 33 S CA -0.618 57.622 58.200 0.066 0.000 0.992 33 S CB 0.463 63.678 63.200 0.025 0.000 0.935 33 S HN 0.443 nan 8.310 nan 0.000 0.564 34 P HA -0.052 nan 4.420 nan 0.000 0.213 34 P C 1.765 178.933 177.300 -0.221 0.000 1.170 34 P CA 2.094 64.759 63.100 -0.725 0.000 0.898 34 P CB -0.373 30.889 31.700 -0.730 0.000 0.787 35 A N -0.750 122.005 122.820 -0.108 0.000 1.927 35 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 35 A C 2.196 179.797 177.584 0.028 0.000 1.185 35 A CA 1.904 53.938 52.037 -0.006 0.000 0.639 35 A CB -1.784 17.285 19.000 0.115 0.000 0.820 35 A HN 0.164 nan 8.150 nan 0.000 0.451 36 L N -0.965 120.281 121.223 0.039 0.000 2.017 36 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 36 L C 2.223 179.123 176.870 0.050 0.000 1.073 36 L CA 1.544 56.411 54.840 0.045 0.000 0.745 36 L CB -0.458 41.629 42.059 0.046 0.000 0.894 36 L HN 0.326 nan 8.230 nan 0.000 0.432 37 L N -0.375 120.889 121.223 0.069 0.000 2.046 37 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 37 L C 2.495 179.403 176.870 0.062 0.000 1.077 37 L CA 1.762 56.660 54.840 0.097 0.000 0.747 37 L CB -1.087 41.099 42.059 0.211 0.000 0.896 37 L HN 0.528 nan 8.230 nan 0.000 0.432 38 Q N -1.541 118.280 119.800 0.034 0.000 2.364 38 Q HA -0.129 4.211 4.340 -0.000 0.000 0.209 38 Q C 2.045 178.062 176.000 0.028 0.000 0.977 38 Q CA 0.920 56.739 55.803 0.026 0.000 0.885 38 Q CB 0.142 28.881 28.738 0.001 0.000 0.941 38 Q HN 0.388 nan 8.270 nan 0.000 0.464 39 V N 0.325 120.257 119.914 0.030 0.000 2.575 39 V HA -0.152 3.968 4.120 -0.000 0.000 0.242 39 V C 1.950 178.062 176.094 0.030 0.000 1.045 39 V CA 1.127 63.444 62.300 0.028 0.000 1.065 39 V CB -0.167 31.673 31.823 0.029 0.000 0.717 39 V HN 0.297 nan 8.190 nan 0.000 0.467 40 Q N 0.036 119.857 119.800 0.035 0.000 2.170 40 Q HA 0.029 4.369 4.340 -0.000 0.000 0.203 40 Q C 0.530 176.550 176.000 0.033 0.000 0.976 40 Q CA 1.154 56.977 55.803 0.033 0.000 0.858 40 Q CB 0.151 28.911 28.738 0.037 0.000 0.907 40 Q HN 0.504 nan 8.270 nan 0.000 0.433 41 I N 2.250 122.843 120.570 0.038 0.000 2.750 41 I HA 0.248 4.418 4.170 -0.000 0.000 0.279 41 I C -2.366 173.776 176.117 0.042 0.000 1.206 41 I CA -2.117 59.207 61.300 0.039 0.000 1.101 41 I CB 1.293 39.318 38.000 0.041 0.000 1.431 41 I HN -0.106 nan 8.210 nan 0.000 0.551 42 P HA 0.161 nan 4.420 nan 0.000 0.272 42 P C -0.405 176.921 177.300 0.043 0.000 1.223 42 P CA -0.219 62.903 63.100 0.037 0.000 0.784 42 P CB 1.447 33.165 31.700 0.030 0.000 0.923 43 A N 2.331 125.178 122.820 0.045 0.000 2.289 43 A HA 0.468 4.788 4.320 -0.000 0.000 0.298 43 A C 0.910 178.519 177.584 0.042 0.000 1.208 43 A CA -0.293 51.775 52.037 0.052 0.000 0.845 43 A CB -0.434 18.601 19.000 0.058 0.000 1.125 43 A HN 0.647 nan 8.150 nan 0.000 0.517 44 T N 1.068 115.647 114.554 0.041 0.000 2.856 44 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 44 T C -1.696 173.023 174.700 0.032 0.000 1.062 44 T CA -0.862 61.258 62.100 0.033 0.000 1.083 44 T CB 0.440 69.327 68.868 0.031 0.000 0.984 44 T HN 0.324 nan 8.240 nan 0.000 0.542 45 P HA -0.027 nan 4.420 nan 0.000 0.218 45 P C 1.580 178.895 177.300 0.026 0.000 1.148 45 P CA 0.997 64.112 63.100 0.025 0.000 0.822 45 P CB -0.140 31.573 31.700 0.020 0.000 0.784 46 T N -1.149 113.421 114.554 0.025 0.000 2.737 46 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 46 T C 1.973 176.690 174.700 0.029 0.000 1.038 46 T CA 1.657 63.771 62.100 0.024 0.000 1.144 46 T CB -0.872 68.009 68.868 0.022 0.000 0.866 46 T HN 0.084 nan 8.240 nan 0.000 0.434 47 S N 1.589 117.310 115.700 0.034 0.000 2.353 47 S HA -0.022 4.448 4.470 -0.000 0.000 0.222 47 S C 2.043 176.669 174.600 0.043 0.000 1.035 47 S CA 1.053 59.278 58.200 0.041 0.000 1.025 47 S CB -0.560 62.672 63.200 0.053 0.000 0.902 47 S HN 0.371 nan 8.310 nan 0.000 0.440 48 L N 0.930 122.180 121.223 0.044 0.000 2.191 48 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 48 L C 2.660 179.555 176.870 0.042 0.000 1.103 48 L CA 1.059 55.927 54.840 0.047 0.000 0.769 48 L CB -0.475 41.610 42.059 0.043 0.000 0.908 48 L HN 0.242 nan 8.230 nan 0.000 0.438 49 E N 0.254 120.475 120.200 0.034 0.000 2.046 49 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 49 E C 2.108 178.726 176.600 0.030 0.000 0.982 49 E CA 1.658 58.076 56.400 0.031 0.000 0.800 49 E CB -0.230 29.485 29.700 0.025 0.000 0.756 49 E HN 0.226 nan 8.360 nan 0.000 0.449 50 T N 0.568 115.138 114.554 0.027 0.000 2.720 50 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 50 T C 1.789 176.503 174.700 0.024 0.000 1.037 50 T CA 1.681 63.794 62.100 0.022 0.000 1.144 50 T CB -0.506 68.373 68.868 0.017 0.000 0.864 50 T HN 0.329 nan 8.240 nan 0.000 0.444 51 A N 1.655 124.494 122.820 0.031 0.000 1.902 51 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 51 A C 2.292 179.911 177.584 0.059 0.000 1.181 51 A CA 1.364 53.424 52.037 0.039 0.000 0.623 51 A CB -0.349 18.683 19.000 0.054 0.000 0.818 51 A HN 0.407 nan 8.150 nan 0.000 0.443 52 K N -0.874 119.561 120.400 0.059 0.000 2.097 52 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 52 K C 2.347 178.980 176.600 0.055 0.000 1.050 52 K CA 1.153 57.479 56.287 0.065 0.000 0.938 52 K CB -0.155 32.378 32.500 0.055 0.000 0.718 52 K HN 0.474 nan 8.250 nan 0.000 0.442 53 R N 0.751 121.275 120.500 0.040 0.000 2.070 53 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 53 R C 2.387 178.705 176.300 0.030 0.000 1.137 53 R CA 1.753 57.871 56.100 0.030 0.000 0.945 53 R CB -0.619 29.693 30.300 0.021 0.000 0.845 53 R HN 0.262 nan 8.270 nan 0.000 0.430 54 G N 0.858 109.676 108.800 0.030 0.000 2.505 54 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 54 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 54 G C 1.409 176.340 174.900 0.052 0.000 1.145 54 G CA 1.006 46.123 45.100 0.028 0.000 0.761 54 G HN 0.374 nan 8.290 nan 0.000 0.571 55 R N -0.153 120.397 120.500 0.082 0.000 2.115 55 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 55 R C 2.768 179.117 176.300 0.083 0.000 1.111 55 R CA 0.892 57.068 56.100 0.125 0.000 0.976 55 R CB -0.261 30.143 30.300 0.173 0.000 0.870 55 R HN 0.301 nan 8.270 nan 0.000 0.445 56 R N 0.959 121.492 120.500 0.056 0.000 2.062 56 R HA -0.102 4.237 4.340 -0.000 0.000 0.231 56 R C 2.177 178.476 176.300 -0.002 0.000 1.136 56 R CA 1.433 57.550 56.100 0.029 0.000 0.948 56 R CB -0.181 30.136 30.300 0.028 0.000 0.845 56 R HN 0.332 nan 8.270 nan 0.000 0.430 57 E N 0.571 120.769 120.200 -0.003 0.000 2.058 57 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 57 E C 2.066 178.639 176.600 -0.046 0.000 0.997 57 E CA 1.320 57.706 56.400 -0.024 0.000 0.801 57 E CB -0.174 29.513 29.700 -0.020 0.000 0.746 57 E HN 0.350 nan 8.360 nan 0.000 0.450 58 A N 1.215 124.017 122.820 -0.030 0.000 1.908 58 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 58 A C 2.195 179.725 177.584 -0.090 0.000 1.181 58 A CA 1.369 53.377 52.037 -0.049 0.000 0.627 58 A CB -0.698 18.327 19.000 0.042 0.000 0.818 58 A HN 0.170 nan 8.150 nan 0.000 0.445 59 I N -0.220 120.295 120.570 -0.091 0.000 2.226 59 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 59 I C 1.882 177.881 176.117 -0.196 0.000 1.100 59 I CA 1.471 62.631 61.300 -0.234 0.000 1.374 59 I CB -0.485 37.336 38.000 -0.298 0.000 1.057 59 I HN 0.281 nan 8.210 nan 0.000 0.413 60 D N 1.011 121.341 120.400 -0.116 0.000 2.117 60 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 60 D C 2.287 178.533 176.300 -0.091 0.000 0.987 60 D CA 1.398 55.347 54.000 -0.085 0.000 0.829 60 D CB -0.138 40.630 40.800 -0.053 0.000 0.961 60 D HN 0.349 nan 8.370 nan 0.000 0.460 61 I N 1.339 121.846 120.570 -0.105 0.000 2.179 61 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 61 I C 2.568 178.596 176.117 -0.147 0.000 1.088 61 I CA 0.851 62.081 61.300 -0.117 0.000 1.357 61 I CB -0.319 37.601 38.000 -0.133 0.000 1.051 61 I HN 0.016 nan 8.210 nan 0.000 0.409 62 I N -0.941 119.509 120.570 -0.201 0.000 2.830 62 I HA -0.132 4.038 4.170 -0.000 0.000 0.263 62 I C 2.136 178.186 176.117 -0.112 0.000 1.230 62 I CA 1.492 62.657 61.300 -0.227 0.000 1.480 62 I CB -0.597 37.189 38.000 -0.357 0.000 1.095 62 I HN 0.185 nan 8.210 nan 0.000 0.455 63 T N -2.621 111.875 114.554 -0.096 0.000 3.086 63 T HA 0.468 4.818 4.350 -0.000 0.000 0.250 63 T C 1.552 176.237 174.700 -0.026 0.000 1.074 63 T CA 0.323 62.398 62.100 -0.042 0.000 0.988 63 T CB 0.338 69.178 68.868 -0.047 0.000 0.988 63 T HN 0.698 nan 8.240 nan 0.000 0.530 64 G N 1.743 110.519 108.800 -0.041 0.000 2.175 64 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 64 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 64 G C 0.813 175.699 174.900 -0.024 0.000 0.982 64 G CA 0.309 45.393 45.100 -0.027 0.000 0.641 64 G HN 0.540 nan 8.290 nan 0.000 0.527 65 K N -0.136 120.246 120.400 -0.029 0.000 2.366 65 K HA 0.143 4.462 4.320 -0.000 0.000 0.198 65 K C 0.387 176.972 176.600 -0.025 0.000 1.044 65 K CA 0.911 57.184 56.287 -0.022 0.000 0.973 65 K CB 0.175 32.663 32.500 -0.021 0.000 0.767 65 K HN 0.409 nan 8.250 nan 0.000 0.475 66 D N 0.114 120.493 120.400 -0.035 0.000 2.646 66 D HA 0.024 4.664 4.640 -0.000 0.000 0.245 66 D C -0.554 175.725 176.300 -0.035 0.000 1.099 66 D CA -0.736 53.244 54.000 -0.033 0.000 0.849 66 D CB 1.602 42.378 40.800 -0.039 0.000 1.448 66 D HN 0.040 nan 8.370 nan 0.000 0.489 67 D N 1.251 121.634 120.400 -0.027 0.000 2.349 67 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 67 D C 0.404 176.687 176.300 -0.029 0.000 1.029 67 D CA 0.113 54.098 54.000 -0.025 0.000 0.879 67 D CB 0.259 41.049 40.800 -0.017 0.000 0.906 67 D HN 0.047 nan 8.370 nan 0.000 0.528 68 R N -0.123 120.356 120.500 -0.036 0.000 2.574 68 R HA 0.531 4.870 4.340 -0.000 0.000 0.266 68 R C -0.645 175.623 176.300 -0.053 0.000 1.157 68 R CA -0.758 55.319 56.100 -0.039 0.000 1.187 68 R CB 1.108 31.384 30.300 -0.040 0.000 1.179 68 R HN -0.025 nan 8.270 nan 0.000 0.600 69 V N 2.128 122.009 119.914 -0.056 0.000 2.459 69 V HA 0.168 4.288 4.120 -0.000 0.000 0.295 69 V C -0.605 175.431 176.094 -0.097 0.000 1.029 69 V CA -0.840 61.417 62.300 -0.072 0.000 0.874 69 V CB 1.637 33.429 31.823 -0.051 0.000 0.985 69 V HN 0.397 nan 8.190 nan 0.000 0.438 70 L N 7.010 128.151 121.223 -0.137 0.000 2.361 70 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 70 L C -0.276 176.485 176.870 -0.182 0.000 1.113 70 L CA 0.567 55.303 54.840 -0.173 0.000 0.849 70 L CB 1.102 43.013 42.059 -0.246 0.000 1.155 70 L HN 0.446 nan 8.230 nan 0.000 0.452 71 V N 7.234 127.050 119.914 -0.164 0.000 2.349 71 V HA 0.339 4.459 4.120 -0.000 0.000 0.284 71 V C -0.110 175.885 176.094 -0.164 0.000 1.014 71 V CA -0.609 61.592 62.300 -0.165 0.000 0.826 71 V CB 1.339 33.089 31.823 -0.121 0.000 1.009 71 V HN 0.485 nan 8.190 nan 0.000 0.431 72 I N 5.921 126.365 120.570 -0.210 0.000 2.269 72 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 72 I C -0.020 176.049 176.117 -0.080 0.000 1.106 72 I CA -0.007 61.194 61.300 -0.164 0.000 1.248 72 I CB 0.952 38.808 38.000 -0.241 0.000 1.444 72 I HN 0.338 nan 8.210 nan 0.000 0.497 73 V N 5.825 125.728 119.914 -0.018 0.000 2.680 73 V HA 1.027 5.147 4.120 -0.000 0.000 0.309 73 V C -0.023 176.134 176.094 0.105 0.000 1.052 73 V CA 0.119 62.434 62.300 0.026 0.000 0.908 73 V CB 1.792 33.639 31.823 0.041 0.000 1.001 73 V HN 0.967 nan 8.190 nan 0.000 0.431 74 G N 5.196 114.027 108.800 0.050 0.000 2.336 74 G HA2 0.331 4.291 3.960 -0.000 0.000 0.300 74 G HA3 0.331 4.291 3.960 -0.000 0.000 0.300 74 G C -3.507 171.270 174.900 -0.206 0.000 1.375 74 G CA -0.662 44.379 45.100 -0.100 0.000 0.885 74 G HN 0.663 nan 8.290 nan 0.000 0.599 75 P HA 0.092 nan 4.420 nan 0.000 0.271 75 P C 1.262 178.464 177.300 -0.162 0.000 1.212 75 P CA 0.160 63.120 63.100 -0.233 0.000 0.788 75 P CB 0.644 32.211 31.700 -0.222 0.000 0.865 76 C N 0.817 120.040 119.300 -0.129 0.000 2.457 76 C HA 0.044 4.504 4.460 -0.000 0.000 0.278 76 C C 0.692 175.638 174.990 -0.073 0.000 1.309 76 C CA 1.539 60.477 59.018 -0.134 0.000 1.735 76 C CB -1.487 26.201 27.740 -0.087 0.000 1.992 76 C HN 0.734 nan 8.230 nan 0.000 0.493 77 S N 0.111 115.839 115.700 0.047 0.000 2.556 77 S HA 0.561 5.031 4.470 -0.000 0.000 0.280 77 S C -1.262 173.500 174.600 0.268 0.000 1.141 77 S CA -0.807 57.517 58.200 0.206 0.000 0.883 77 S CB 0.525 63.897 63.200 0.286 0.000 1.103 77 S HN 0.196 nan 8.310 nan 0.000 0.453 78 I N 4.455 125.209 120.570 0.306 0.000 2.396 78 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 78 I C 1.172 177.552 176.117 0.439 0.000 0.999 78 I CA -0.273 61.196 61.300 0.281 0.000 1.310 78 I CB 0.637 38.752 38.000 0.190 0.000 1.404 78 I HN 1.115 nan 8.210 nan 0.000 0.496 79 H N 2.227 121.344 119.070 0.079 0.000 3.680 79 H HA 0.266 4.822 4.556 -0.000 0.000 0.260 79 H C -0.681 174.601 175.328 -0.077 0.000 1.183 79 H CA -0.244 55.774 56.048 -0.051 0.000 1.159 79 H CB 0.985 30.374 29.762 -0.622 0.000 1.567 79 H HN 0.529 nan 8.280 nan 0.000 0.648 80 D N 1.452 121.503 120.400 -0.581 0.000 2.473 80 D HA 0.163 4.803 4.640 -0.000 0.000 0.253 80 D C 0.544 176.729 176.300 -0.191 0.000 1.233 80 D CA -0.517 53.206 54.000 -0.463 0.000 0.908 80 D CB 1.731 42.126 40.800 -0.675 0.000 1.170 80 D HN 0.016 nan 8.370 nan 0.000 0.558 81 L N 3.426 124.600 121.223 -0.081 0.000 2.201 81 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 81 L C 2.182 179.051 176.870 -0.001 0.000 1.105 81 L CA 1.235 56.068 54.840 -0.012 0.000 0.775 81 L CB -0.307 41.763 42.059 0.017 0.000 0.913 81 L HN 0.464 nan 8.230 nan 0.000 0.440 82 E N -0.167 120.030 120.200 -0.005 0.000 2.046 82 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 82 E C 2.224 178.876 176.600 0.088 0.000 0.982 82 E CA 1.388 57.819 56.400 0.051 0.000 0.800 82 E CB -0.186 29.563 29.700 0.082 0.000 0.756 82 E HN 0.314 nan 8.360 nan 0.000 0.449 83 A N 0.736 123.561 122.820 0.009 0.000 1.929 83 A HA 0.094 4.413 4.320 -0.000 0.000 0.216 83 A C 2.394 179.932 177.584 -0.076 0.000 1.176 83 A CA 1.683 53.631 52.037 -0.150 0.000 0.628 83 A CB -0.860 17.756 19.000 -0.640 0.000 0.816 83 A HN 0.381 nan 8.150 nan 0.000 0.444 84 A N -1.039 121.742 122.820 -0.064 0.000 2.015 84 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 84 A C 2.105 179.722 177.584 0.054 0.000 1.163 84 A CA 1.966 53.994 52.037 -0.015 0.000 0.646 84 A CB -0.354 18.641 19.000 -0.008 0.000 0.806 84 A HN 0.506 nan 8.150 nan 0.000 0.448 85 Q N 0.019 119.848 119.800 0.048 0.000 2.137 85 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 85 Q C 1.899 177.925 176.000 0.043 0.000 0.960 85 Q CA 1.909 57.742 55.803 0.051 0.000 0.847 85 Q CB -0.284 28.479 28.738 0.042 0.000 0.915 85 Q HN 0.767 nan 8.270 nan 0.000 0.448 86 E N -1.280 118.954 120.200 0.056 0.000 2.051 86 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 86 E C 1.748 178.314 176.600 -0.056 0.000 0.991 86 E CA 1.173 57.586 56.400 0.021 0.000 0.799 86 E CB -0.365 29.400 29.700 0.108 0.000 0.748 86 E HN 0.505 nan 8.360 nan 0.000 0.449 87 Y N 0.834 121.046 120.300 -0.147 0.000 2.128 87 Y HA -0.256 4.293 4.550 -0.000 0.000 0.284 87 Y C 2.094 177.868 175.900 -0.208 0.000 1.154 87 Y CA 1.952 59.917 58.100 -0.226 0.000 1.149 87 Y CB -0.644 37.750 38.460 -0.110 0.000 0.976 87 Y HN 0.168 nan 8.280 nan 0.000 0.505 88 A N 0.226 123.135 122.820 0.149 0.000 1.940 88 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 88 A C 2.204 179.755 177.584 -0.056 0.000 1.176 88 A CA 1.728 53.817 52.037 0.086 0.000 0.631 88 A CB -0.986 18.067 19.000 0.088 0.000 0.814 88 A HN 0.487 nan 8.150 nan 0.000 0.446 89 L N -0.350 120.815 121.223 -0.096 0.000 1.994 89 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 89 L C 2.691 179.444 176.870 -0.195 0.000 1.071 89 L CA 1.993 56.764 54.840 -0.115 0.000 0.745 89 L CB -1.420 40.578 42.059 -0.102 0.000 0.892 89 L HN 0.464 nan 8.230 nan 0.000 0.431 90 R N -0.575 119.695 120.500 -0.384 0.000 2.082 90 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 90 R C 2.096 178.187 176.300 -0.349 0.000 1.136 90 R CA 1.333 57.099 56.100 -0.557 0.000 0.935 90 R CB -0.838 28.658 30.300 -1.341 0.000 0.842 90 R HN 0.161 nan 8.270 nan 0.000 0.430 91 L N 1.711 122.686 121.223 -0.413 0.000 2.187 91 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 91 L C 2.145 179.034 176.870 0.030 0.000 1.100 91 L CA 1.804 56.642 54.840 -0.003 0.000 0.765 91 L CB -0.398 41.669 42.059 0.014 0.000 0.904 91 L HN -0.023 nan 8.230 nan 0.000 0.437 92 K N 0.162 120.546 120.400 -0.027 0.000 2.007 92 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 92 K C 2.215 178.818 176.600 0.005 0.000 1.047 92 K CA 1.911 58.196 56.287 -0.003 0.000 0.937 92 K CB -0.352 32.139 32.500 -0.016 0.000 0.718 92 K HN 0.313 nan 8.250 nan 0.000 0.438 93 K N 0.083 120.478 120.400 -0.009 0.000 1.987 93 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 93 K C 2.070 178.691 176.600 0.035 0.000 1.051 93 K CA 1.818 58.109 56.287 0.007 0.000 0.942 93 K CB -0.539 31.959 32.500 -0.004 0.000 0.722 93 K HN 0.180 nan 8.250 nan 0.000 0.444 94 L N 1.084 122.352 121.223 0.075 0.000 2.089 94 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 94 L C 2.256 179.159 176.870 0.056 0.000 1.079 94 L CA 2.273 57.169 54.840 0.094 0.000 0.758 94 L CB -0.963 41.206 42.059 0.184 0.000 0.891 94 L HN 0.274 nan 8.230 nan 0.000 0.433 95 S N -0.994 114.737 115.700 0.052 0.000 2.382 95 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 95 S C 1.679 176.290 174.600 0.017 0.000 1.027 95 S CA 1.494 59.712 58.200 0.031 0.000 0.991 95 S CB -0.479 62.739 63.200 0.030 0.000 0.823 95 S HN 0.650 nan 8.310 nan 0.000 0.469 96 D N 0.578 120.988 120.400 0.017 0.000 2.269 96 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 96 D C 1.794 178.100 176.300 0.010 0.000 0.963 96 D CA 0.693 54.699 54.000 0.010 0.000 0.864 96 D CB -0.229 40.576 40.800 0.009 0.000 0.936 96 D HN 0.677 nan 8.370 nan 0.000 0.505 97 E N 0.250 120.459 120.200 0.014 0.000 2.371 97 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 97 E C 1.059 177.663 176.600 0.007 0.000 1.012 97 E CA 0.313 56.720 56.400 0.012 0.000 0.860 97 E CB 0.251 29.962 29.700 0.019 0.000 0.811 97 E HN 0.208 nan 8.360 nan 0.000 0.502 98 L N 0.872 122.098 121.223 0.005 0.000 3.267 98 L HA 0.239 4.579 4.340 -0.000 0.000 0.289 98 L C 1.121 177.988 176.870 -0.006 0.000 1.260 98 L CA -0.315 54.524 54.840 -0.002 0.000 1.034 98 L CB 0.506 42.562 42.059 -0.006 0.000 1.413 98 L HN -0.041 nan 8.230 nan 0.000 0.594 99 K N 0.101 120.499 120.400 -0.003 0.000 2.574 99 K HA 0.039 4.358 4.320 -0.000 0.000 0.193 99 K C 1.603 178.197 176.600 -0.010 0.000 1.035 99 K CA 1.044 57.327 56.287 -0.007 0.000 0.982 99 K CB -0.062 32.436 32.500 -0.003 0.000 0.795 99 K HN 0.288 nan 8.250 nan 0.000 0.491 100 G N 1.911 110.706 108.800 -0.008 0.000 2.426 100 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 100 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 100 G C 0.943 175.835 174.900 -0.013 0.000 1.156 100 G CA 0.554 45.649 45.100 -0.009 0.000 0.802 100 G HN 0.330 nan 8.290 nan 0.000 0.534 101 D N -0.507 119.885 120.400 -0.015 0.000 2.470 101 D HA 0.166 4.806 4.640 -0.000 0.000 0.238 101 D C 0.816 177.100 176.300 -0.026 0.000 1.054 101 D CA 0.055 54.044 54.000 -0.018 0.000 0.896 101 D CB 0.819 41.610 40.800 -0.015 0.000 1.118 101 D HN 0.222 nan 8.370 nan 0.000 0.497 102 L N 0.259 121.466 121.223 -0.026 0.000 2.330 102 L HA 0.419 4.759 4.340 -0.000 0.000 0.271 102 L C 0.134 176.981 176.870 -0.037 0.000 1.013 102 L CA -0.602 54.216 54.840 -0.036 0.000 0.816 102 L CB 2.417 44.455 42.059 -0.034 0.000 1.287 102 L HN -0.246 nan 8.230 nan 0.000 0.435 103 S N 2.405 118.074 115.700 -0.052 0.000 2.150 103 S HA 0.485 4.955 4.470 -0.000 0.000 0.171 103 S C -0.254 174.310 174.600 -0.060 0.000 1.620 103 S CA -0.521 57.649 58.200 -0.051 0.000 1.190 103 S CB -0.254 62.909 63.200 -0.062 0.000 1.102 103 S HN 0.401 nan 8.310 nan 0.000 0.464 104 I N 4.507 125.055 120.570 -0.038 0.000 2.576 104 I HA 0.166 4.336 4.170 -0.000 0.000 0.288 104 I C -0.038 176.068 176.117 -0.018 0.000 1.126 104 I CA 0.476 61.760 61.300 -0.027 0.000 1.362 104 I CB 0.170 38.173 38.000 0.005 0.000 1.419 104 I HN 0.422 nan 8.210 nan 0.000 0.533 105 I N 7.032 127.579 120.570 -0.039 0.000 2.412 105 I HA 0.323 4.493 4.170 -0.000 0.000 0.296 105 I C 0.187 176.310 176.117 0.009 0.000 0.987 105 I CA -0.651 60.635 61.300 -0.024 0.000 1.180 105 I CB 1.776 39.744 38.000 -0.054 0.000 1.340 105 I HN 0.586 nan 8.210 nan 0.000 0.455 106 M N 5.851 125.469 119.600 0.031 0.000 2.250 106 M HA 0.358 4.838 4.480 -0.000 0.000 0.344 106 M C -0.314 176.023 176.300 0.061 0.000 1.150 106 M CA -0.070 55.273 55.300 0.070 0.000 1.147 106 M CB 0.681 33.334 32.600 0.089 0.000 1.498 106 M HN 0.458 nan 8.290 nan 0.000 0.461 107 R N 3.104 123.658 120.500 0.089 0.000 2.298 107 R HA 0.533 4.873 4.340 -0.000 0.000 0.310 107 R C -0.976 175.418 176.300 0.157 0.000 1.068 107 R CA -0.095 56.113 56.100 0.180 0.000 0.957 107 R CB 0.880 31.235 30.300 0.091 0.000 1.003 107 R HN 0.757 nan 8.270 nan 0.000 0.454 108 A N 4.338 127.293 122.820 0.224 0.000 2.943 108 A HA 0.299 4.619 4.320 -0.000 0.000 0.327 108 A C -1.501 176.271 177.584 0.313 0.000 1.141 108 A CA -0.558 51.576 52.037 0.162 0.000 0.773 108 A CB 0.359 19.274 19.000 -0.142 0.000 1.143 108 A HN 0.587 nan 8.150 nan 0.000 0.463 109 Y N 2.062 122.423 120.300 0.102 0.000 2.320 109 Y HA 0.394 4.944 4.550 -0.000 0.000 0.334 109 Y C 0.734 176.703 175.900 0.116 0.000 1.055 109 Y CA -1.152 57.011 58.100 0.107 0.000 1.143 109 Y CB 1.558 40.060 38.460 0.069 0.000 1.193 109 Y HN 0.448 nan 8.280 nan 0.000 0.477 110 L N 3.156 124.483 121.223 0.173 0.000 2.848 110 L HA 0.363 4.702 4.340 -0.000 0.000 0.240 110 L C 0.104 176.931 176.870 -0.072 0.000 1.232 110 L CA 0.110 54.985 54.840 0.058 0.000 1.031 110 L CB -1.209 40.851 42.059 0.001 0.000 1.338 110 L HN 0.608 nan 8.230 nan 0.000 0.509 111 E N 0.639 120.826 120.200 -0.022 0.000 2.442 111 E HA 0.556 4.905 4.350 -0.000 0.000 0.278 111 E C -1.294 175.302 176.600 -0.007 0.000 1.082 111 E CA -0.663 55.678 56.400 -0.099 0.000 0.861 111 E CB 2.517 32.179 29.700 -0.063 0.000 1.462 111 E HN -0.117 nan 8.360 nan 0.000 0.458 112 K N 0.787 121.164 120.400 -0.039 0.000 2.589 112 K HA 0.411 4.731 4.320 -0.000 0.000 0.253 112 K C -2.972 173.634 176.600 0.010 0.000 0.974 112 K CA -1.354 54.946 56.287 0.021 0.000 0.835 112 K CB 1.251 33.765 32.500 0.025 0.000 1.272 112 K HN 0.074 nan 8.250 nan 0.000 0.444 113 P HA 0.001 nan 4.420 nan 0.000 0.237 113 P C -0.375 176.935 177.300 0.016 0.000 1.149 113 P CA 0.526 63.640 63.100 0.024 0.000 1.254 113 P CB -0.029 31.698 31.700 0.045 0.000 1.382 118 G N 3.394 112.246 108.800 0.087 0.000 2.347 118 G HA2 0.238 4.198 3.960 -0.000 0.000 0.477 118 G HA3 0.238 4.198 3.960 -0.000 0.000 0.477 118 G C -1.199 173.818 174.900 0.194 0.000 1.349 118 G CA -0.355 44.820 45.100 0.124 0.000 1.000 118 G HN 1.490 nan 8.290 nan 0.000 0.605 119 W N 0.910 122.219 121.300 0.016 0.000 2.377 119 W HA 0.474 5.134 4.660 -0.000 0.000 0.341 119 W C 1.049 177.598 176.519 0.050 0.000 1.240 119 W CA 0.209 57.572 57.345 0.030 0.000 1.311 119 W CB 0.728 30.190 29.460 0.003 0.000 1.175 119 W HN 0.494 nan 8.180 nan 0.000 0.571 120 K N 3.575 123.800 120.400 -0.292 0.000 2.361 120 K HA 0.339 4.659 4.320 -0.000 0.000 0.196 120 K C 0.538 176.655 176.600 -0.804 0.000 1.039 120 K CA 0.967 57.019 56.287 -0.392 0.000 1.001 120 K CB -0.222 32.225 32.500 -0.089 0.000 0.795 120 K HN 0.724 nan 8.250 nan 0.000 0.495 121 G N -0.243 107.412 108.800 -1.909 0.000 2.539 121 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 121 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 121 G C -0.012 174.388 174.900 -0.833 0.000 1.258 121 G CA -0.405 43.660 45.100 -1.725 0.000 0.846 121 G HN 0.051 nan 8.290 nan 0.000 0.647 122 L N 0.937 122.008 121.223 -0.252 0.000 2.043 122 L HA -0.004 4.335 4.340 -0.000 0.000 0.212 122 L C 2.739 179.646 176.870 0.062 0.000 1.075 122 L CA 2.682 57.660 54.840 0.230 0.000 0.752 122 L CB -0.637 41.568 42.059 0.243 0.000 0.891 122 L HN 0.678 nan 8.230 nan 0.000 0.432 123 I N -0.800 119.731 120.570 -0.065 0.000 2.163 123 I HA -0.275 3.894 4.170 -0.000 0.000 0.240 123 I C 2.166 178.253 176.117 -0.051 0.000 1.081 123 I CA 1.189 62.439 61.300 -0.084 0.000 1.353 123 I CB -0.468 37.447 38.000 -0.142 0.000 1.054 123 I HN 0.378 nan 8.210 nan 0.000 0.407 124 N N 0.417 119.072 118.700 -0.075 0.000 2.062 124 N HA -0.139 4.600 4.740 -0.000 0.000 0.191 124 N C 0.425 176.022 175.510 0.145 0.000 1.042 124 N CA 1.392 54.446 53.050 0.007 0.000 0.845 124 N CB -0.333 38.129 38.487 -0.042 0.000 1.024 124 N HN 0.247 nan 8.380 nan 0.000 0.424 125 D N 0.779 121.281 120.400 0.170 0.000 2.458 125 D HA 0.193 4.833 4.640 -0.000 0.000 0.258 125 D C -1.707 174.854 176.300 0.435 0.000 1.134 125 D CA -1.837 52.355 54.000 0.320 0.000 0.915 125 D CB 1.658 42.721 40.800 0.438 0.000 1.028 125 D HN 0.080 nan 8.370 nan 0.000 0.508 126 P HA -0.052 nan 4.420 nan 0.000 0.222 126 P C 0.454 177.854 177.300 0.166 0.000 1.153 126 P CA 0.701 63.937 63.100 0.227 0.000 0.798 126 P CB 0.656 32.429 31.700 0.122 0.000 0.796 127 D N -0.065 120.410 120.400 0.126 0.000 2.234 127 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 127 D C 0.868 177.190 176.300 0.037 0.000 0.962 127 D CA 0.522 54.558 54.000 0.061 0.000 0.855 127 D CB -0.031 40.790 40.800 0.035 0.000 0.951 127 D HN -0.101 nan 8.370 nan 0.000 0.500 128 V N 1.577 121.543 119.914 0.086 0.000 5.306 128 V HA -0.287 3.833 4.120 -0.000 0.000 0.296 128 V C 0.583 176.665 176.094 -0.019 0.000 0.463 128 V CA 1.336 63.625 62.300 -0.018 0.000 0.715 128 V CB -2.657 29.038 31.823 -0.212 0.000 0.548 128 V HN 0.543 nan 8.190 nan 0.000 1.307 129 N N -0.793 117.912 118.700 0.009 0.000 2.241 129 N HA 0.244 4.983 4.740 -0.000 0.000 0.238 129 N C 0.592 176.071 175.510 -0.052 0.000 1.244 129 N CA 0.017 53.053 53.050 -0.024 0.000 0.880 129 N CB 0.433 38.902 38.487 -0.030 0.000 1.179 129 N HN 0.449 nan 8.380 nan 0.000 0.513 130 N N 0.965 119.645 118.700 -0.034 0.000 2.741 130 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 130 N C -1.320 173.946 175.510 -0.407 0.000 1.115 130 N CA 1.507 54.478 53.050 -0.132 0.000 0.724 130 N CB -1.483 36.952 38.487 -0.087 0.000 1.090 130 N HN 0.661 nan 8.380 nan 0.000 0.558 131 T N -1.935 112.415 114.554 -0.341 0.000 2.792 131 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 131 T C -0.035 174.470 174.700 -0.325 0.000 0.990 131 T CA -0.791 61.045 62.100 -0.440 0.000 0.960 131 T CB 0.487 69.239 68.868 -0.192 0.000 0.939 131 T HN 0.090 nan 8.240 nan 0.000 0.439 132 F N 2.714 122.677 119.950 0.021 0.000 2.472 132 F HA 0.388 4.914 4.527 -0.000 0.000 0.364 132 F C 1.240 177.042 175.800 0.004 0.000 1.090 132 F CA -1.026 56.979 58.000 0.009 0.000 1.188 132 F CB 0.187 39.182 39.000 -0.009 0.000 1.105 132 F HN 0.770 nan 8.300 nan 0.000 0.536 133 N N 3.875 122.677 118.700 0.170 0.000 2.722 133 N HA 0.228 4.968 4.740 -0.000 0.000 0.242 133 N C 0.544 176.087 175.510 0.055 0.000 1.398 133 N CA -0.221 52.882 53.050 0.089 0.000 0.755 133 N CB 0.342 38.864 38.487 0.059 0.000 1.268 133 N HN 0.411 nan 8.380 nan 0.000 0.522 134 I N 1.686 122.276 120.570 0.032 0.000 2.163 134 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 134 I C 2.291 178.374 176.117 -0.056 0.000 1.085 134 I CA 1.062 62.344 61.300 -0.030 0.000 1.347 134 I CB -0.355 37.607 38.000 -0.064 0.000 1.044 134 I HN 0.550 nan 8.210 nan 0.000 0.408 135 N N 0.676 119.357 118.700 -0.032 0.000 2.061 135 N HA -0.265 4.475 4.740 -0.000 0.000 0.193 135 N C 1.955 177.451 175.510 -0.025 0.000 1.030 135 N CA 1.518 54.549 53.050 -0.031 0.000 0.856 135 N CB -0.358 38.130 38.487 0.002 0.000 1.023 135 N HN 0.440 nan 8.380 nan 0.000 0.424 136 K N 0.559 120.957 120.400 -0.004 0.000 2.211 136 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 136 K C 1.965 178.564 176.600 -0.003 0.000 1.050 136 K CA 1.113 57.403 56.287 0.005 0.000 0.945 136 K CB -0.216 32.296 32.500 0.020 0.000 0.732 136 K HN 0.137 nan 8.250 nan 0.000 0.451 137 G N 1.467 110.260 108.800 -0.012 0.000 2.421 137 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 137 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 137 G C 1.446 176.301 174.900 -0.075 0.000 1.171 137 G CA 0.588 45.676 45.100 -0.021 0.000 0.775 137 G HN 0.207 nan 8.290 nan 0.000 0.543 138 L N -0.009 121.138 121.223 -0.127 0.000 2.131 138 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 138 L C 3.158 179.965 176.870 -0.104 0.000 1.092 138 L CA 1.034 55.762 54.840 -0.187 0.000 0.759 138 L CB -0.402 41.469 42.059 -0.312 0.000 0.903 138 L HN 0.316 nan 8.230 nan 0.000 0.435 139 Q N -0.658 119.110 119.800 -0.052 0.000 2.079 139 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 139 Q C 2.443 178.431 176.000 -0.021 0.000 0.974 139 Q CA 1.743 57.536 55.803 -0.017 0.000 0.840 139 Q CB -0.088 28.652 28.738 0.003 0.000 0.898 139 Q HN 0.439 nan 8.270 nan 0.000 0.430 140 S N 1.094 116.783 115.700 -0.018 0.000 2.356 140 S HA -0.180 4.290 4.470 -0.000 0.000 0.223 140 S C 2.098 176.679 174.600 -0.031 0.000 1.032 140 S CA 0.992 59.192 58.200 -0.001 0.000 1.005 140 S CB -0.434 62.781 63.200 0.026 0.000 0.867 140 S HN 0.500 nan 8.310 nan 0.000 0.449 141 A N 2.255 125.017 122.820 -0.097 0.000 1.852 141 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 141 A C 2.118 179.498 177.584 -0.340 0.000 1.215 141 A CA 2.028 53.916 52.037 -0.249 0.000 0.641 141 A CB -0.843 17.958 19.000 -0.332 0.000 0.838 141 A HN 0.428 nan 8.150 nan 0.000 0.450 142 R N -1.132 119.217 120.500 -0.251 0.000 2.091 142 R HA -0.248 4.092 4.340 -0.000 0.000 0.238 142 R C 2.489 178.785 176.300 -0.007 0.000 1.136 142 R CA 2.106 58.118 56.100 -0.146 0.000 0.959 142 R CB -0.301 29.976 30.300 -0.038 0.000 0.856 142 R HN 0.623 nan 8.270 nan 0.000 0.437 143 Q N 0.801 120.606 119.800 0.008 0.000 2.061 143 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 143 Q C 1.988 178.043 176.000 0.092 0.000 0.984 143 Q CA 1.895 57.727 55.803 0.048 0.000 0.846 143 Q CB -0.541 28.219 28.738 0.036 0.000 0.902 143 Q HN 0.366 nan 8.270 nan 0.000 0.421 144 L N -0.392 120.894 121.223 0.105 0.000 1.956 144 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 144 L C 2.006 179.056 176.870 0.299 0.000 1.073 144 L CA 2.025 56.974 54.840 0.183 0.000 0.762 144 L CB -1.045 41.144 42.059 0.217 0.000 0.889 144 L HN 0.277 nan 8.230 nan 0.000 0.433 145 F N -0.525 119.445 119.950 0.034 0.000 2.115 145 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 145 F C 2.507 178.326 175.800 0.031 0.000 1.092 145 F CA 1.541 59.560 58.000 0.030 0.000 1.245 145 F CB -1.497 37.519 39.000 0.027 0.000 0.995 145 F HN -0.008 nan 8.300 nan 0.000 0.481 146 V N 0.303 120.356 119.914 0.232 0.000 2.307 146 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 146 V C 2.251 178.404 176.094 0.100 0.000 1.045 146 V CA 1.893 64.275 62.300 0.136 0.000 1.024 146 V CB -0.693 31.191 31.823 0.101 0.000 0.651 146 V HN 0.324 nan 8.190 nan 0.000 0.449 147 N N 0.455 119.214 118.700 0.099 0.000 2.061 147 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 147 N C 1.841 177.388 175.510 0.062 0.000 1.030 147 N CA 1.638 54.731 53.050 0.072 0.000 0.856 147 N CB -0.395 38.135 38.487 0.071 0.000 1.023 147 N HN 0.401 nan 8.380 nan 0.000 0.424 148 L N 0.753 122.018 121.223 0.071 0.000 1.988 148 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 148 L C 2.655 179.541 176.870 0.027 0.000 1.071 148 L CA 1.728 56.594 54.840 0.043 0.000 0.744 148 L CB -1.337 40.737 42.059 0.025 0.000 0.893 148 L HN 0.289 nan 8.230 nan 0.000 0.433 149 T N -3.153 111.416 114.554 0.025 0.000 2.977 149 T HA -0.190 4.160 4.350 -0.000 0.000 0.271 149 T C 1.525 176.242 174.700 0.029 0.000 1.105 149 T CA 1.565 63.677 62.100 0.019 0.000 1.116 149 T CB -0.606 68.277 68.868 0.026 0.000 0.878 149 T HN 0.236 nan 8.240 nan 0.000 0.509 150 N N 1.891 120.614 118.700 0.037 0.000 2.331 150 N HA 0.015 4.755 4.740 -0.000 0.000 0.180 150 N C 1.484 177.008 175.510 0.024 0.000 1.019 150 N CA 0.951 54.021 53.050 0.033 0.000 0.881 150 N CB -0.503 38.007 38.487 0.038 0.000 0.972 150 N HN 0.820 nan 8.380 nan 0.000 0.435 151 I N -4.157 116.426 120.570 0.021 0.000 3.855 151 I HA 0.470 4.640 4.170 -0.000 0.000 0.327 151 I C 0.862 176.986 176.117 0.012 0.000 1.359 151 I CA 0.121 61.429 61.300 0.014 0.000 1.142 151 I CB -0.242 37.765 38.000 0.011 0.000 1.041 151 I HN 0.058 nan 8.210 nan 0.000 0.403 152 G N 2.056 110.864 108.800 0.014 0.000 2.136 152 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 152 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 152 G C -0.347 174.560 174.900 0.010 0.000 0.989 152 G CA 0.269 45.377 45.100 0.012 0.000 0.682 152 G HN 0.443 nan 8.290 nan 0.000 0.522 153 L N 1.490 122.719 121.223 0.010 0.000 2.276 153 L HA 0.709 5.049 4.340 -0.000 0.000 0.286 153 L C -2.035 174.832 176.870 -0.004 0.000 1.024 153 L CA -2.567 52.279 54.840 0.010 0.000 0.826 153 L CB 1.196 43.268 42.059 0.021 0.000 1.211 153 L HN -0.119 nan 8.230 nan 0.000 0.422 154 P HA 0.299 nan 4.420 nan 0.000 0.270 154 P C -0.969 176.299 177.300 -0.053 0.000 1.223 154 P CA -0.014 63.070 63.100 -0.027 0.000 0.785 154 P CB 0.606 32.299 31.700 -0.012 0.000 0.923 155 I N -2.424 118.079 120.570 -0.112 0.000 2.934 155 I HA 0.901 5.070 4.170 -0.000 0.000 0.306 155 I C -0.396 175.618 176.117 -0.172 0.000 1.110 155 I CA -1.074 60.121 61.300 -0.175 0.000 1.019 155 I CB 2.547 40.319 38.000 -0.381 0.000 1.227 155 I HN 0.325 nan 8.210 nan 0.000 0.434 156 G N 1.392 110.139 108.800 -0.088 0.000 2.519 156 G HA2 0.668 4.628 3.960 -0.000 0.000 0.307 156 G HA3 0.668 4.628 3.960 -0.000 0.000 0.307 156 G C -1.645 173.169 174.900 -0.143 0.000 1.266 156 G CA -0.596 44.517 45.100 0.022 0.000 0.970 156 G HN 0.732 nan 8.290 nan 0.000 0.481 157 S N -0.697 114.791 115.700 -0.353 0.000 2.607 157 S HA 0.515 4.985 4.470 -0.000 0.000 0.273 157 S C -1.227 172.953 174.600 -0.700 0.000 1.148 157 S CA -0.658 57.220 58.200 -0.537 0.000 0.833 157 S CB 1.997 65.076 63.200 -0.203 0.000 1.130 157 S HN 0.637 nan 8.310 nan 0.000 0.470 158 E N 1.976 121.643 120.200 -0.888 0.000 2.227 158 E HA 0.249 4.599 4.350 -0.000 0.000 0.282 158 E C -0.564 175.886 176.600 -0.249 0.000 1.015 158 E CA -0.570 55.508 56.400 -0.537 0.000 0.823 158 E CB 0.519 29.970 29.700 -0.415 0.000 1.081 158 E HN 0.474 nan 8.360 nan 0.000 0.396 159 M N 6.641 126.147 119.600 -0.157 0.000 2.775 159 M HA 0.033 4.513 4.480 -0.000 0.000 0.313 159 M C 0.572 176.896 176.300 0.040 0.000 1.429 159 M CA -0.085 55.190 55.300 -0.042 0.000 1.494 159 M CB -0.258 32.330 32.600 -0.020 0.000 1.274 159 M HN 0.598 nan 8.290 nan 0.000 0.491 160 L N 1.367 122.598 121.223 0.013 0.000 1.932 160 L HA -0.137 4.203 4.340 -0.000 0.000 0.217 160 L C 0.970 177.913 176.870 0.122 0.000 1.077 160 L CA 1.885 56.758 54.840 0.056 0.000 0.765 160 L CB -1.630 40.423 42.059 -0.010 0.000 0.888 160 L HN 0.506 nan 8.230 nan 0.000 0.433 161 D N -2.567 117.836 120.400 0.005 0.000 2.666 161 D HA 0.222 4.862 4.640 -0.000 0.000 0.252 161 D C 0.721 176.941 176.300 -0.133 0.000 1.143 161 D CA 0.105 54.063 54.000 -0.070 0.000 1.096 161 D CB 0.234 41.011 40.800 -0.039 0.000 1.260 161 D HN 0.081 nan 8.370 nan 0.000 0.633 162 T N -2.928 111.550 114.554 -0.126 0.000 3.186 162 T HA 0.342 4.692 4.350 -0.000 0.000 0.257 162 T C 0.965 175.683 174.700 0.030 0.000 1.029 162 T CA -0.157 61.891 62.100 -0.088 0.000 0.916 162 T CB -0.675 68.128 68.868 -0.107 0.000 1.041 162 T HN 0.433 nan 8.240 nan 0.000 0.562 163 I N -0.285 120.313 120.570 0.047 0.000 3.739 163 I HA 0.087 4.257 4.170 -0.000 0.000 0.272 163 I C 2.362 178.601 176.117 0.202 0.000 1.167 163 I CA -0.066 61.309 61.300 0.125 0.000 1.386 163 I CB -0.143 37.934 38.000 0.129 0.000 1.490 163 I HN 0.115 nan 8.210 nan 0.000 0.452 164 S N 1.968 117.738 115.700 0.117 0.000 2.392 164 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 164 S C -0.701 173.999 174.600 0.167 0.000 1.041 164 S CA 1.878 60.139 58.200 0.102 0.000 1.026 164 S CB -1.345 61.846 63.200 -0.015 0.000 0.845 164 S HN 0.270 nan 8.310 nan 0.000 0.465 165 P HA -0.102 nan 4.420 nan 0.000 0.216 165 P C 1.561 178.945 177.300 0.141 0.000 1.150 165 P CA 0.945 64.129 63.100 0.139 0.000 0.837 165 P CB -0.054 31.709 31.700 0.104 0.000 0.786 166 Q N -1.770 118.099 119.800 0.115 0.000 2.170 166 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 166 Q C 1.694 177.661 176.000 -0.054 0.000 0.976 166 Q CA 1.518 57.322 55.803 0.003 0.000 0.858 166 Q CB -0.624 28.064 28.738 -0.083 0.000 0.907 166 Q HN 0.468 nan 8.270 nan 0.000 0.433 167 Y N -0.865 119.438 120.300 0.005 0.000 2.544 167 Y HA 0.010 4.560 4.550 -0.000 0.000 0.286 167 Y C 1.656 177.543 175.900 -0.021 0.000 1.141 167 Y CA 0.566 58.657 58.100 -0.016 0.000 1.299 167 Y CB 0.443 38.874 38.460 -0.048 0.000 1.030 167 Y HN -0.001 nan 8.280 nan 0.000 0.543 168 L N -2.831 118.485 121.223 0.154 0.000 3.284 168 L HA 0.367 4.707 4.340 -0.000 0.000 0.294 168 L C 2.144 179.159 176.870 0.241 0.000 1.183 168 L CA 0.477 55.407 54.840 0.151 0.000 1.056 168 L CB -0.391 41.683 42.059 0.026 0.000 1.513 168 L HN -0.082 nan 8.230 nan 0.000 0.601 169 A N 1.656 124.614 122.820 0.229 0.000 1.940 169 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 169 A C 1.944 179.697 177.584 0.282 0.000 1.190 169 A CA 2.473 54.700 52.037 0.317 0.000 0.647 169 A CB -0.751 18.385 19.000 0.226 0.000 0.821 169 A HN 0.649 nan 8.150 nan 0.000 0.457 170 D N -0.220 120.287 120.400 0.180 0.000 2.311 170 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 170 D C 1.491 177.878 176.300 0.144 0.000 0.972 170 D CA 1.248 55.334 54.000 0.142 0.000 0.887 170 D CB -0.340 40.515 40.800 0.093 0.000 0.915 170 D HN 0.553 nan 8.370 nan 0.000 0.497 171 L N 0.166 121.491 121.223 0.170 0.000 2.638 171 L HA 0.166 4.506 4.340 -0.000 0.000 0.232 171 L C 0.511 177.407 176.870 0.043 0.000 1.099 171 L CA -0.171 54.750 54.840 0.135 0.000 0.883 171 L CB 1.005 43.192 42.059 0.213 0.000 1.136 171 L HN -0.196 nan 8.230 nan 0.000 0.492 172 V N -0.010 119.915 119.914 0.019 0.000 2.498 172 V HA 0.100 4.220 4.120 -0.000 0.000 0.279 172 V C 1.028 176.945 176.094 -0.295 0.000 1.048 172 V CA 0.311 62.459 62.300 -0.254 0.000 0.967 172 V CB 1.598 33.139 31.823 -0.469 0.000 0.988 172 V HN 0.186 nan 8.190 nan 0.000 0.473 173 S N 3.648 119.190 115.700 -0.263 0.000 2.497 173 S HA 0.270 4.740 4.470 -0.000 0.000 0.218 173 S C -0.100 174.461 174.600 -0.064 0.000 1.023 173 S CA 0.151 58.303 58.200 -0.081 0.000 0.913 173 S CB 0.236 63.437 63.200 0.001 0.000 0.800 173 S HN 0.621 nan 8.310 nan 0.000 0.505 174 F N 1.035 120.729 119.950 -0.427 0.000 2.591 174 F HA 0.693 5.220 4.527 -0.000 0.000 0.309 174 F C -0.533 174.990 175.800 -0.463 0.000 1.098 174 F CA -0.671 57.156 58.000 -0.287 0.000 0.937 174 F CB 1.297 40.249 39.000 -0.080 0.000 1.250 174 F HN -0.018 nan 8.300 nan 0.000 0.447 175 G N 2.838 110.817 108.800 -1.368 0.000 2.617 175 G HA2 0.746 4.706 3.960 -0.000 0.000 0.306 175 G HA3 0.746 4.706 3.960 -0.000 0.000 0.306 175 G C -2.133 172.036 174.900 -1.219 0.000 1.360 175 G CA -0.658 43.826 45.100 -1.027 0.000 0.983 175 G HN 1.035 nan 8.290 nan 0.000 0.496 176 A N 2.321 124.657 122.820 -0.806 0.000 2.356 176 A HA 0.710 5.030 4.320 -0.000 0.000 0.310 176 A C -0.529 176.863 177.584 -0.319 0.000 1.075 176 A CA -0.605 51.128 52.037 -0.506 0.000 0.746 176 A CB 1.062 19.985 19.000 -0.128 0.000 1.221 176 A HN 0.566 nan 8.150 nan 0.000 0.443 177 I N 2.868 123.236 120.570 -0.337 0.000 2.371 177 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 177 I C 1.335 177.404 176.117 -0.079 0.000 1.028 177 I CA 0.101 61.294 61.300 -0.178 0.000 1.345 177 I CB 0.456 38.381 38.000 -0.125 0.000 1.407 177 I HN 0.800 nan 8.210 nan 0.000 0.501 178 G N 4.240 112.998 108.800 -0.069 0.000 2.732 178 G HA2 0.223 4.183 3.960 -0.000 0.000 0.244 178 G HA3 0.223 4.183 3.960 -0.000 0.000 0.244 178 G C 0.971 175.850 174.900 -0.035 0.000 1.226 178 G CA 0.230 45.305 45.100 -0.042 0.000 0.860 178 G HN 0.795 nan 8.290 nan 0.000 0.583 179 A N 0.049 122.852 122.820 -0.028 0.000 2.015 179 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 179 A C 2.253 179.820 177.584 -0.029 0.000 1.163 179 A CA 1.106 53.135 52.037 -0.014 0.000 0.646 179 A CB -0.141 18.854 19.000 -0.009 0.000 0.806 179 A HN 0.644 nan 8.150 nan 0.000 0.448 180 R N -0.226 120.244 120.500 -0.050 0.000 2.310 180 R HA 0.045 4.385 4.340 -0.000 0.000 0.202 180 R C 0.801 177.032 176.300 -0.115 0.000 0.933 180 R CA 1.153 57.215 56.100 -0.063 0.000 1.054 180 R CB -0.193 30.076 30.300 -0.051 0.000 0.985 180 R HN 0.612 nan 8.270 nan 0.000 0.489 181 T N -4.728 109.730 114.554 -0.160 0.000 3.004 181 T HA 0.078 4.428 4.350 -0.000 0.000 0.266 181 T C 1.579 176.185 174.700 -0.158 0.000 0.986 181 T CA -0.152 61.773 62.100 -0.292 0.000 0.902 181 T CB 0.472 68.911 68.868 -0.715 0.000 1.118 181 T HN -0.141 nan 8.240 nan 0.000 0.522 182 T N 2.764 117.291 114.554 -0.045 0.000 2.778 182 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 182 T C 1.635 176.280 174.700 -0.091 0.000 1.050 182 T CA 1.579 63.689 62.100 0.016 0.000 1.137 182 T CB -0.235 68.653 68.868 0.034 0.000 0.860 182 T HN 0.554 nan 8.240 nan 0.000 0.468 183 E N 0.690 120.842 120.200 -0.080 0.000 2.299 183 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 183 E C 0.917 177.476 176.600 -0.069 0.000 0.998 183 E CA -0.171 56.178 56.400 -0.085 0.000 0.851 183 E CB 0.160 29.823 29.700 -0.063 0.000 0.795 183 E HN 0.186 nan 8.360 nan 0.000 0.492 184 S N 1.137 116.808 115.700 -0.048 0.000 2.509 184 S HA -0.071 4.399 4.470 -0.000 0.000 0.287 184 S C 0.963 175.565 174.600 0.004 0.000 1.248 184 S CA -0.244 57.959 58.200 0.004 0.000 1.089 184 S CB 0.925 64.170 63.200 0.075 0.000 0.900 184 S HN 0.132 nan 8.310 nan 0.000 0.496 185 Q N 4.738 124.515 119.800 -0.039 0.000 2.077 185 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 185 Q C 1.746 177.663 176.000 -0.139 0.000 0.989 185 Q CA 2.162 57.907 55.803 -0.097 0.000 0.853 185 Q CB -0.547 28.140 28.738 -0.084 0.000 0.907 185 Q HN 0.803 nan 8.270 nan 0.000 0.418 186 L N -0.077 121.084 121.223 -0.104 0.000 2.081 186 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 186 L C 1.626 178.306 176.870 -0.316 0.000 1.080 186 L CA 2.210 56.920 54.840 -0.217 0.000 0.754 186 L CB -0.643 41.323 42.059 -0.155 0.000 0.893 186 L HN 0.413 nan 8.230 nan 0.000 0.433 187 H N -1.652 117.326 119.070 -0.155 0.000 2.535 187 H HA 0.132 4.688 4.556 -0.000 0.000 0.273 187 H C 2.213 177.516 175.328 -0.042 0.000 0.983 187 H CA 0.703 56.691 56.048 -0.100 0.000 1.238 187 H CB 0.093 29.845 29.762 -0.016 0.000 1.412 187 H HN 0.296 nan 8.280 nan 0.000 0.562 188 R N 0.427 120.929 120.500 0.004 0.000 2.075 188 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 188 R C 1.754 177.964 176.300 -0.151 0.000 1.114 188 R CA 1.215 57.308 56.100 -0.012 0.000 0.972 188 R CB 0.069 30.277 30.300 -0.154 0.000 0.869 188 R HN 0.465 nan 8.270 nan 0.000 0.437 189 E N 0.899 120.863 120.200 -0.394 0.000 2.077 189 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 189 E C 1.974 178.357 176.600 -0.362 0.000 0.989 189 E CA 0.951 57.064 56.400 -0.479 0.000 0.800 189 E CB -0.152 29.192 29.700 -0.594 0.000 0.746 189 E HN 0.113 nan 8.360 nan 0.000 0.452 190 L N 1.085 122.014 121.223 -0.491 0.000 2.042 190 L HA -0.158 4.181 4.340 -0.000 0.000 0.210 190 L C 2.236 179.022 176.870 -0.140 0.000 1.076 190 L CA 1.974 56.586 54.840 -0.381 0.000 0.749 190 L CB -0.383 41.452 42.059 -0.374 0.000 0.893 190 L HN 0.052 nan 8.230 nan 0.000 0.432 191 A N -0.902 121.876 122.820 -0.069 0.000 1.969 191 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 191 A C 2.356 179.944 177.584 0.007 0.000 1.169 191 A CA 1.428 53.446 52.037 -0.032 0.000 0.635 191 A CB -1.051 17.989 19.000 0.066 0.000 0.810 191 A HN 0.653 nan 8.150 nan 0.000 0.445 192 S N -1.165 114.585 115.700 0.083 0.000 2.595 192 S HA 0.209 4.679 4.470 -0.000 0.000 0.235 192 S C 1.216 175.874 174.600 0.096 0.000 0.974 192 S CA 0.994 59.283 58.200 0.149 0.000 0.942 192 S CB -0.292 63.123 63.200 0.359 0.000 0.766 192 S HN 0.769 nan 8.310 nan 0.000 0.536 193 G N 0.157 108.983 108.800 0.043 0.000 3.443 193 G HA2 0.395 4.355 3.960 -0.000 0.000 0.252 193 G HA3 0.395 4.355 3.960 -0.000 0.000 0.252 193 G C 0.028 174.867 174.900 -0.102 0.000 1.015 193 G CA -0.474 44.638 45.100 0.020 0.000 0.891 193 G HN 0.407 nan 8.290 nan 0.000 0.510 194 L N 1.207 122.298 121.223 -0.219 0.000 2.418 194 L HA 0.252 4.592 4.340 -0.000 0.000 0.265 194 L C 1.040 177.567 176.870 -0.572 0.000 1.143 194 L CA -0.359 54.175 54.840 -0.511 0.000 0.809 194 L CB 1.587 43.185 42.059 -0.768 0.000 1.124 194 L HN -0.021 nan 8.230 nan 0.000 0.456 195 S N 1.901 117.183 115.700 -0.697 0.000 2.743 195 S HA 0.221 4.691 4.470 -0.000 0.000 0.230 195 S C -0.402 174.080 174.600 -0.196 0.000 0.950 195 S CA -0.129 57.867 58.200 -0.340 0.000 0.976 195 S CB -0.670 62.456 63.200 -0.124 0.000 0.779 195 S HN 0.455 nan 8.310 nan 0.000 0.487 196 F N -1.759 118.223 119.950 0.054 0.000 2.789 196 F HA 0.698 5.225 4.527 -0.000 0.000 0.319 196 F C -3.513 172.363 175.800 0.126 0.000 1.168 196 F CA -3.454 54.605 58.000 0.099 0.000 0.934 196 F CB -0.199 38.842 39.000 0.067 0.000 1.375 196 F HN -0.358 nan 8.300 nan 0.000 0.480 197 P HA 0.364 nan 4.420 nan 0.000 0.276 197 P C -1.070 176.436 177.300 0.344 0.000 1.230 197 P CA -0.233 63.161 63.100 0.491 0.000 0.776 197 P CB 1.351 33.401 31.700 0.583 0.000 0.888 198 V N 3.492 123.465 119.914 0.099 0.000 2.448 198 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 198 V C 0.674 176.360 176.094 -0.680 0.000 1.025 198 V CA -0.445 61.667 62.300 -0.314 0.000 0.859 198 V CB 1.726 33.321 31.823 -0.381 0.000 0.988 198 V HN 0.700 nan 8.190 nan 0.000 0.431 199 G N 3.593 111.875 108.800 -0.864 0.000 2.322 199 G HA2 0.616 4.576 3.960 -0.000 0.000 0.309 199 G HA3 0.616 4.576 3.960 -0.000 0.000 0.309 199 G C -1.103 173.402 174.900 -0.658 0.000 1.121 199 G CA -0.242 44.209 45.100 -1.082 0.000 0.886 199 G HN 0.397 nan 8.290 nan 0.000 0.447 200 F N 1.591 121.367 119.950 -0.290 0.000 2.415 200 F HA 0.384 4.910 4.527 -0.000 0.000 0.348 200 F C 0.990 176.745 175.800 -0.075 0.000 1.119 200 F CA -0.555 57.363 58.000 -0.137 0.000 1.069 200 F CB 1.899 40.844 39.000 -0.092 0.000 1.124 200 F HN 0.182 nan 8.300 nan 0.000 0.472 201 K N 3.510 123.985 120.400 0.125 0.000 2.185 201 K HA 0.183 4.503 4.320 -0.000 0.000 0.271 201 K C 0.194 176.843 176.600 0.081 0.000 1.013 201 K CA -0.778 55.557 56.287 0.080 0.000 0.943 201 K CB 0.679 33.196 32.500 0.028 0.000 0.998 201 K HN 0.678 nan 8.250 nan 0.000 0.468 202 N N 0.300 119.042 118.700 0.070 0.000 2.415 202 N HA -0.009 4.731 4.740 -0.000 0.000 0.248 202 N C 0.256 175.787 175.510 0.034 0.000 1.271 202 N CA -0.391 52.691 53.050 0.053 0.000 0.913 202 N CB 0.335 38.857 38.487 0.058 0.000 1.129 202 N HN 0.561 nan 8.380 nan 0.000 0.444 203 G N -0.353 108.459 108.800 0.019 0.000 2.464 203 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.231 203 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.231 203 G C 1.274 176.185 174.900 0.018 0.000 1.267 203 G CA 0.173 45.279 45.100 0.010 0.000 0.863 203 G HN 0.754 nan 8.290 nan 0.000 0.559 204 T N -1.388 113.175 114.554 0.014 0.000 3.077 204 T HA -0.100 4.249 4.350 -0.000 0.000 0.269 204 T C 1.038 175.753 174.700 0.024 0.000 1.146 204 T CA 1.283 63.396 62.100 0.022 0.000 1.091 204 T CB -0.025 68.853 68.868 0.018 0.000 0.892 204 T HN 0.632 nan 8.240 nan 0.000 0.533 205 D N 0.372 120.782 120.400 0.018 0.000 2.615 205 D HA 0.270 4.910 4.640 -0.000 0.000 0.236 205 D C 1.484 177.796 176.300 0.020 0.000 1.233 205 D CA 0.070 54.080 54.000 0.017 0.000 0.829 205 D CB -0.388 40.417 40.800 0.009 0.000 1.024 205 D HN 0.426 nan 8.370 nan 0.000 0.490 206 G N 1.336 110.153 108.800 0.028 0.000 2.270 206 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.268 206 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.268 206 G C 0.667 175.583 174.900 0.028 0.000 0.982 206 G CA 1.012 46.131 45.100 0.032 0.000 0.628 206 G HN 0.679 nan 8.290 nan 0.000 0.544 207 T N -1.313 113.253 114.554 0.020 0.000 2.913 207 T HA 0.560 4.910 4.350 -0.000 0.000 0.297 207 T C 1.052 175.764 174.700 0.020 0.000 1.029 207 T CA 0.165 62.275 62.100 0.016 0.000 1.104 207 T CB 2.096 70.968 68.868 0.007 0.000 0.964 207 T HN 0.658 nan 8.240 nan 0.000 0.532 208 L N 1.395 122.631 121.223 0.021 0.000 2.640 208 L HA 0.346 4.686 4.340 -0.000 0.000 0.230 208 L C 1.512 178.391 176.870 0.014 0.000 1.123 208 L CA 0.572 55.428 54.840 0.028 0.000 0.900 208 L CB -0.722 41.361 42.059 0.038 0.000 1.146 208 L HN 0.604 nan 8.230 nan 0.000 0.484 209 N N -0.233 118.468 118.700 0.002 0.000 2.058 209 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 209 N C 1.944 177.435 175.510 -0.032 0.000 1.037 209 N CA 1.979 55.023 53.050 -0.010 0.000 0.848 209 N CB -0.648 37.832 38.487 -0.011 0.000 1.021 209 N HN 0.329 nan 8.380 nan 0.000 0.422 210 V N -1.330 118.560 119.914 -0.040 0.000 2.392 210 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 210 V C 2.091 178.114 176.094 -0.117 0.000 1.059 210 V CA 1.850 64.106 62.300 -0.073 0.000 1.051 210 V CB -1.326 30.461 31.823 -0.060 0.000 0.658 210 V HN 0.294 nan 8.190 nan 0.000 0.455 211 A N -0.067 122.711 122.820 -0.071 0.000 1.968 211 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 211 A C 2.329 179.857 177.584 -0.093 0.000 1.169 211 A CA 1.663 53.654 52.037 -0.076 0.000 0.638 211 A CB -0.610 18.418 19.000 0.047 0.000 0.812 211 A HN 0.425 nan 8.150 nan 0.000 0.446 212 V N 0.680 120.568 119.914 -0.044 0.000 2.453 212 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 212 V C 1.870 177.924 176.094 -0.067 0.000 1.048 212 V CA 2.111 64.400 62.300 -0.018 0.000 1.049 212 V CB -0.593 31.234 31.823 0.008 0.000 0.672 212 V HN 0.525 nan 8.190 nan 0.000 0.457 213 D N 0.384 120.719 120.400 -0.108 0.000 2.224 213 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 213 D C 2.203 178.367 176.300 -0.225 0.000 0.965 213 D CA 1.349 55.272 54.000 -0.128 0.000 0.852 213 D CB -0.064 40.668 40.800 -0.112 0.000 0.947 213 D HN 0.450 nan 8.370 nan 0.000 0.494 214 A N 0.842 123.415 122.820 -0.412 0.000 1.858 214 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 214 A C 2.553 179.751 177.584 -0.644 0.000 1.190 214 A CA 1.228 52.773 52.037 -0.821 0.000 0.617 214 A CB -1.023 16.942 19.000 -1.725 0.000 0.827 214 A HN 0.324 nan 8.150 nan 0.000 0.443 215 C N -0.671 118.398 119.300 -0.384 0.000 2.413 215 C HA -0.139 4.321 4.460 -0.000 0.000 0.276 215 C C 2.945 177.978 174.990 0.072 0.000 1.248 215 C CA 1.190 60.238 59.018 0.049 0.000 1.742 215 C CB -1.223 26.607 27.740 0.149 0.000 2.017 215 C HN 0.597 nan 8.230 nan 0.000 0.481 216 Q N 0.798 120.606 119.800 0.013 0.000 2.030 216 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 216 Q C 2.581 178.640 176.000 0.098 0.000 0.986 216 Q CA 2.161 58.001 55.803 0.062 0.000 0.843 216 Q CB -0.939 27.803 28.738 0.006 0.000 0.904 216 Q HN 0.734 nan 8.270 nan 0.000 0.420 217 A N 1.266 124.092 122.820 0.010 0.000 1.858 217 A HA -0.088 4.231 4.320 -0.000 0.000 0.216 217 A C 2.341 180.092 177.584 0.279 0.000 1.190 217 A CA 2.101 54.181 52.037 0.072 0.000 0.617 217 A CB -0.860 18.122 19.000 -0.030 0.000 0.827 217 A HN 0.387 nan 8.150 nan 0.000 0.443 218 A N -0.430 122.508 122.820 0.198 0.000 2.131 218 A HA 0.161 4.481 4.320 -0.000 0.000 0.220 218 A C 2.286 180.022 177.584 0.253 0.000 1.158 218 A CA 1.884 54.081 52.037 0.268 0.000 0.665 218 A CB -0.746 18.456 19.000 0.338 0.000 0.795 218 A HN 1.062 nan 8.150 nan 0.000 0.460 219 A N -1.065 121.904 122.820 0.249 0.000 2.014 219 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 219 A C 1.092 178.748 177.584 0.120 0.000 1.163 219 A CA 0.664 52.807 52.037 0.177 0.000 0.652 219 A CB -0.401 18.703 19.000 0.173 0.000 0.808 219 A HN 0.599 nan 8.150 nan 0.000 0.449 220 H N -0.715 118.369 119.070 0.023 0.000 2.534 220 H HA 0.468 5.024 4.556 -0.000 0.000 0.364 220 H C 0.480 175.673 175.328 -0.225 0.000 1.328 220 H CA 0.124 56.106 56.048 -0.111 0.000 1.415 220 H CB 0.601 30.255 29.762 -0.179 0.000 1.573 220 H HN 0.173 nan 8.280 nan 0.000 0.601 221 S N 0.748 116.352 115.700 -0.160 0.000 2.537 221 S HA 0.236 4.706 4.470 -0.000 0.000 0.275 221 S C -0.887 173.520 174.600 -0.322 0.000 1.272 221 S CA -0.582 57.532 58.200 -0.143 0.000 1.050 221 S CB -0.010 63.160 63.200 -0.050 0.000 0.961 221 S HN 0.523 nan 8.310 nan 0.000 0.496 222 H N 2.334 121.504 119.070 0.167 0.000 2.834 222 H HA 0.376 4.932 4.556 -0.000 0.000 0.369 222 H C -1.151 174.301 175.328 0.206 0.000 1.174 222 H CA -0.559 55.622 56.048 0.223 0.000 1.165 222 H CB 1.443 31.348 29.762 0.238 0.000 1.820 222 H HN 0.709 nan 8.280 nan 0.000 0.558 223 H N 1.421 120.658 119.070 0.278 0.000 2.786 223 H HA 0.242 4.798 4.556 -0.000 0.000 0.284 223 H C -0.846 174.605 175.328 0.206 0.000 1.104 223 H CA -0.418 55.709 56.048 0.132 0.000 1.339 223 H CB 0.066 29.869 29.762 0.068 0.000 1.427 223 H HN 0.376 nan 8.280 nan 0.000 0.497 224 F N -0.038 119.946 119.950 0.057 0.000 2.654 224 F HA 0.641 5.168 4.527 -0.000 0.000 0.334 224 F C -0.860 174.943 175.800 0.006 0.000 1.078 224 F CA -1.541 56.480 58.000 0.035 0.000 0.986 224 F CB 1.372 40.374 39.000 0.004 0.000 1.362 224 F HN 0.060 nan 8.300 nan 0.000 0.498 225 M N 2.076 121.823 119.600 0.245 0.000 2.080 225 M HA 0.537 5.017 4.480 -0.000 0.000 0.350 225 M C 0.057 176.475 176.300 0.196 0.000 1.173 225 M CA -0.124 55.235 55.300 0.098 0.000 1.052 225 M CB 0.928 33.583 32.600 0.091 0.000 1.577 225 M HN 0.984 nan 8.290 nan 0.000 0.455 226 G N 1.841 110.660 108.800 0.032 0.000 3.176 226 G HA2 0.774 4.734 3.960 -0.000 0.000 0.272 226 G HA3 0.774 4.734 3.960 -0.000 0.000 0.272 226 G C -1.275 173.643 174.900 0.030 0.000 1.349 226 G CA -0.605 44.565 45.100 0.118 0.000 0.953 226 G HN 0.623 nan 8.290 nan 0.000 0.559 227 V N -1.145 118.793 119.914 0.039 0.000 2.628 227 V HA 0.834 4.954 4.120 -0.000 0.000 0.306 227 V C 0.423 176.506 176.094 -0.018 0.000 1.045 227 V CA 0.142 62.451 62.300 0.015 0.000 0.905 227 V CB 1.094 32.942 31.823 0.043 0.000 0.997 227 V HN 1.226 nan 8.190 nan 0.000 0.436 228 T N 1.420 115.956 114.554 -0.029 0.000 2.754 228 T HA 0.354 4.704 4.350 -0.000 0.000 0.286 228 T C 0.909 175.570 174.700 -0.065 0.000 0.997 228 T CA -0.425 61.643 62.100 -0.054 0.000 0.982 228 T CB 0.644 69.485 68.868 -0.045 0.000 1.027 228 T HN 0.709 nan 8.240 nan 0.000 0.529 229 K N -0.210 120.125 120.400 -0.107 0.000 2.442 229 K HA -0.089 4.231 4.320 -0.000 0.000 0.198 229 K C 1.162 177.745 176.600 -0.028 0.000 1.044 229 K CA 1.176 57.382 56.287 -0.136 0.000 0.948 229 K CB -0.419 31.972 32.500 -0.181 0.000 0.762 229 K HN 0.737 nan 8.250 nan 0.000 0.472 230 H N -0.653 118.365 119.070 -0.086 0.000 2.524 230 H HA 0.120 4.676 4.556 -0.000 0.000 0.299 230 H C 0.598 175.899 175.328 -0.046 0.000 1.074 230 H CA -0.101 55.910 56.048 -0.062 0.000 1.115 230 H CB 0.313 30.047 29.762 -0.046 0.000 1.522 230 H HN 0.318 nan 8.280 nan 0.000 0.543 231 G N 1.196 110.028 108.800 0.054 0.000 2.233 231 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.270 231 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.270 231 G C 0.017 174.938 174.900 0.036 0.000 1.011 231 G CA 0.593 45.717 45.100 0.040 0.000 0.762 231 G HN 0.256 nan 8.290 nan 0.000 0.511 232 V N 0.177 120.112 119.914 0.033 0.000 2.513 232 V HA 0.795 4.915 4.120 -0.000 0.000 0.299 232 V C 0.799 176.898 176.094 0.008 0.000 1.035 232 V CA -0.581 61.731 62.300 0.019 0.000 0.889 232 V CB 1.776 33.612 31.823 0.022 0.000 0.988 232 V HN 1.030 nan 8.190 nan 0.000 0.440 233 A N 3.514 126.338 122.820 0.006 0.000 2.488 233 A HA 0.758 5.078 4.320 -0.000 0.000 0.249 233 A C 0.292 177.867 177.584 -0.015 0.000 1.083 233 A CA 0.541 52.579 52.037 0.003 0.000 0.768 233 A CB 0.087 19.093 19.000 0.010 0.000 1.017 233 A HN 1.620 nan 8.150 nan 0.000 0.496 234 A N 2.304 125.103 122.820 -0.035 0.000 2.606 234 A HA 0.623 4.943 4.320 -0.000 0.000 0.293 234 A C -0.580 176.942 177.584 -0.103 0.000 1.082 234 A CA -0.650 51.350 52.037 -0.061 0.000 0.685 234 A CB 0.668 19.625 19.000 -0.072 0.000 1.284 234 A HN 0.766 nan 8.150 nan 0.000 0.408 235 I N 2.583 123.094 120.570 -0.099 0.000 2.389 235 I HA 0.151 4.321 4.170 -0.000 0.000 0.295 235 I C 0.228 176.184 176.117 -0.269 0.000 1.117 235 I CA 0.339 61.560 61.300 -0.132 0.000 1.317 235 I CB 0.366 38.341 38.000 -0.041 0.000 1.431 235 I HN 0.563 nan 8.210 nan 0.000 0.521 236 T N 4.455 118.717 114.554 -0.487 0.000 2.909 236 T HA 0.306 4.656 4.350 -0.000 0.000 0.289 236 T C 0.245 174.518 174.700 -0.712 0.000 1.005 236 T CA -0.309 61.387 62.100 -0.673 0.000 1.084 236 T CB 1.124 69.322 68.868 -1.117 0.000 0.975 236 T HN 0.475 nan 8.240 nan 0.000 0.509 237 T N 2.777 117.004 114.554 -0.545 0.000 2.881 237 T HA 0.532 4.882 4.350 -0.000 0.000 0.291 237 T C 0.242 174.793 174.700 -0.248 0.000 0.990 237 T CA -0.888 60.896 62.100 -0.527 0.000 0.976 237 T CB 1.216 69.722 68.868 -0.603 0.000 0.970 237 T HN 0.777 nan 8.240 nan 0.000 0.438 238 T N 0.355 114.855 114.554 -0.091 0.000 2.934 238 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 238 T C 1.127 175.824 174.700 -0.004 0.000 1.005 238 T CA -0.922 61.184 62.100 0.011 0.000 1.041 238 T CB 2.161 71.129 68.868 0.167 0.000 1.042 238 T HN 0.469 nan 8.240 nan 0.000 0.505 239 K N 0.485 120.877 120.400 -0.012 0.000 2.211 239 K HA 0.350 4.670 4.320 -0.000 0.000 0.201 239 K C 0.782 177.368 176.600 -0.024 0.000 1.052 239 K CA 0.725 56.995 56.287 -0.029 0.000 0.973 239 K CB -0.387 32.087 32.500 -0.042 0.000 0.766 239 K HN 1.131 nan 8.250 nan 0.000 0.466 240 G N 0.979 109.783 108.800 0.006 0.000 2.841 240 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.684 240 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.684 240 G C -1.752 173.146 174.900 -0.004 0.000 1.273 240 G CA -0.824 44.291 45.100 0.025 0.000 0.811 240 G HN 0.216 nan 8.290 nan 0.000 0.631 241 N N 0.891 119.608 118.700 0.029 0.000 2.417 241 N HA 0.389 5.128 4.740 -0.000 0.000 0.274 241 N C 1.036 176.551 175.510 0.009 0.000 0.987 241 N CA -0.395 52.643 53.050 -0.019 0.000 0.912 241 N CB 1.514 40.006 38.487 0.008 0.000 1.177 241 N HN 0.708 nan 8.380 nan 0.000 0.490 242 E N 2.857 123.000 120.200 -0.095 0.000 2.476 242 E HA 0.000 4.350 4.350 -0.000 0.000 0.196 242 E C -0.461 176.244 176.600 0.176 0.000 1.029 242 E CA 0.316 56.718 56.400 0.004 0.000 0.896 242 E CB -0.490 29.189 29.700 -0.035 0.000 1.012 242 E HN 0.657 nan 8.360 nan 0.000 0.475 243 H N 0.037 119.196 119.070 0.148 0.000 2.507 243 H HA 0.347 4.903 4.556 -0.000 0.000 0.281 243 H C -0.685 174.821 175.328 0.297 0.000 1.160 243 H CA -0.763 55.410 56.048 0.207 0.000 0.981 243 H CB 0.159 30.034 29.762 0.188 0.000 1.665 243 H HN 0.075 nan 8.280 nan 0.000 0.554 244 C N 2.344 121.868 119.300 0.375 0.000 2.273 244 C HA 0.388 4.848 4.460 -0.000 0.000 0.328 244 C C 0.036 175.264 174.990 0.397 0.000 1.275 244 C CA -0.851 58.352 59.018 0.309 0.000 1.704 244 C CB -1.396 26.539 27.740 0.325 0.000 2.326 244 C HN 0.538 nan 8.230 nan 0.000 0.517 245 F N 1.544 121.630 119.950 0.227 0.000 2.639 245 F HA 0.898 5.425 4.527 -0.000 0.000 0.339 245 F C -0.576 175.361 175.800 0.229 0.000 1.071 245 F CA -1.521 56.601 58.000 0.203 0.000 0.994 245 F CB 0.153 39.248 39.000 0.158 0.000 1.341 245 F HN 0.186 nan 8.300 nan 0.000 0.498 246 V N 2.260 122.398 119.914 0.374 0.000 2.539 246 V HA 0.426 4.546 4.120 -0.000 0.000 0.292 246 V C -0.023 176.241 176.094 0.284 0.000 1.045 246 V CA -0.703 61.745 62.300 0.246 0.000 0.945 246 V CB 1.515 33.457 31.823 0.198 0.000 0.993 246 V HN 0.605 nan 8.190 nan 0.000 0.464 247 I N 5.114 125.796 120.570 0.187 0.000 2.433 247 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 247 I C -0.650 175.555 176.117 0.147 0.000 1.001 247 I CA -0.516 60.899 61.300 0.192 0.000 1.119 247 I CB 1.771 39.860 38.000 0.150 0.000 1.289 247 I HN 0.318 nan 8.210 nan 0.000 0.438 248 L N 6.878 128.194 121.223 0.154 0.000 2.257 248 L HA 0.412 4.752 4.340 -0.000 0.000 0.290 248 L C 0.271 177.228 176.870 0.145 0.000 1.044 248 L CA -0.477 54.446 54.840 0.140 0.000 0.810 248 L CB 0.743 42.891 42.059 0.149 0.000 1.193 248 L HN 0.679 nan 8.230 nan 0.000 0.425 249 R N 1.446 122.019 120.500 0.122 0.000 2.616 249 R HA 0.491 4.831 4.340 -0.000 0.000 0.427 249 R C 0.374 176.757 176.300 0.138 0.000 1.030 249 R CA -0.121 56.055 56.100 0.126 0.000 1.133 249 R CB 0.195 30.529 30.300 0.056 0.000 1.444 249 R HN 0.628 nan 8.270 nan 0.000 0.578 250 G N -0.610 108.272 108.800 0.137 0.000 2.697 250 G HA2 0.210 4.170 3.960 -0.000 0.000 0.240 250 G HA3 0.210 4.170 3.960 -0.000 0.000 0.240 250 G C 0.174 175.128 174.900 0.090 0.000 1.346 250 G CA -0.089 45.084 45.100 0.123 0.000 0.887 250 G HN 1.127 nan 8.290 nan 0.000 0.569 251 G N -2.442 106.405 108.800 0.078 0.000 2.345 251 G HA2 0.510 4.470 3.960 -0.000 0.000 0.285 251 G HA3 0.510 4.470 3.960 -0.000 0.000 0.285 251 G C 0.393 175.320 174.900 0.046 0.000 1.297 251 G CA 0.427 45.563 45.100 0.059 0.000 0.875 251 G HN 0.950 nan 8.290 nan 0.000 0.506 252 K N 0.171 120.592 120.400 0.035 0.000 2.442 252 K HA -0.023 4.296 4.320 -0.000 0.000 0.199 252 K C 2.372 178.986 176.600 0.022 0.000 1.044 252 K CA 1.691 57.994 56.287 0.026 0.000 0.941 252 K CB -0.208 32.304 32.500 0.020 0.000 0.759 252 K HN 0.567 nan 8.250 nan 0.000 0.472 253 K N 1.392 121.806 120.400 0.023 0.000 2.417 253 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 253 K C 0.541 177.150 176.600 0.015 0.000 1.023 253 K CA 0.658 56.955 56.287 0.017 0.000 1.122 253 K CB -0.245 32.264 32.500 0.016 0.000 0.850 253 K HN 0.414 nan 8.250 nan 0.000 0.521 254 G N -0.327 108.488 108.800 0.025 0.000 2.712 254 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.683 254 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.683 254 G C 0.199 175.124 174.900 0.042 0.000 1.320 254 G CA -0.001 45.114 45.100 0.026 0.000 0.847 254 G HN 1.241 nan 8.290 nan 0.000 0.553 255 T N -1.665 112.921 114.554 0.053 0.000 2.795 255 T HA 0.446 4.796 4.350 -0.000 0.000 0.314 255 T C 0.767 175.479 174.700 0.020 0.000 1.069 255 T CA 0.823 62.988 62.100 0.108 0.000 1.071 255 T CB 1.012 70.009 68.868 0.215 0.000 0.988 255 T HN 2.148 nan 8.240 nan 0.000 0.543 256 N N -0.103 118.650 118.700 0.089 0.000 2.622 256 N HA 0.087 4.827 4.740 -0.000 0.000 0.293 256 N C -0.487 175.079 175.510 0.093 0.000 1.788 256 N CA -0.805 52.258 53.050 0.023 0.000 0.860 256 N CB -0.773 37.747 38.487 0.055 0.000 1.388 256 N HN 0.890 nan 8.380 nan 0.000 0.496 257 Y N -1.617 118.704 120.300 0.035 0.000 2.481 257 Y HA 0.430 4.980 4.550 -0.000 0.000 0.247 257 Y C -0.433 175.476 175.900 0.015 0.000 1.151 257 Y CA -1.120 57.002 58.100 0.037 0.000 1.238 257 Y CB 0.025 38.502 38.460 0.028 0.000 1.179 257 Y HN -0.021 nan 8.280 nan 0.000 0.524 258 D N 0.939 121.162 120.400 -0.294 0.000 2.312 258 D HA 0.264 4.904 4.640 -0.000 0.000 0.248 258 D C 1.164 177.418 176.300 -0.076 0.000 1.086 258 D CA 0.278 54.145 54.000 -0.222 0.000 0.948 258 D CB 2.136 42.734 40.800 -0.337 0.000 1.162 258 D HN 0.225 nan 8.370 nan 0.000 0.446 259 A N 2.069 124.862 122.820 -0.045 0.000 1.881 259 A HA -0.320 3.999 4.320 -0.000 0.000 0.219 259 A C 2.071 179.643 177.584 -0.020 0.000 1.215 259 A CA 2.466 54.493 52.037 -0.017 0.000 0.648 259 A CB -0.830 18.162 19.000 -0.015 0.000 0.832 259 A HN 0.771 nan 8.150 nan 0.000 0.455 260 K N -0.773 119.606 120.400 -0.035 0.000 2.032 260 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 260 K C 2.360 178.946 176.600 -0.023 0.000 1.048 260 K CA 1.702 57.972 56.287 -0.028 0.000 0.927 260 K CB -0.271 32.207 32.500 -0.037 0.000 0.712 260 K HN 0.425 nan 8.250 nan 0.000 0.441 261 S N 0.191 115.868 115.700 -0.039 0.000 2.356 261 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 261 S C 1.899 176.504 174.600 0.008 0.000 1.032 261 S CA 1.191 59.378 58.200 -0.022 0.000 1.005 261 S CB -0.156 63.017 63.200 -0.045 0.000 0.867 261 S HN 0.175 nan 8.310 nan 0.000 0.449 262 V N 1.823 121.747 119.914 0.015 0.000 2.214 262 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 262 V C 2.629 178.742 176.094 0.032 0.000 1.047 262 V CA 2.011 64.334 62.300 0.038 0.000 0.998 262 V CB -1.217 30.632 31.823 0.044 0.000 0.633 262 V HN 0.557 nan 8.190 nan 0.000 0.446 263 A N -0.798 122.034 122.820 0.021 0.000 1.958 263 A HA -0.350 3.970 4.320 -0.000 0.000 0.221 263 A C 2.255 179.850 177.584 0.018 0.000 1.178 263 A CA 2.460 54.508 52.037 0.018 0.000 0.642 263 A CB -0.670 18.337 19.000 0.010 0.000 0.816 263 A HN 0.735 nan 8.150 nan 0.000 0.453 264 E N -0.423 119.785 120.200 0.014 0.000 2.152 264 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 264 E C 2.057 178.671 176.600 0.023 0.000 0.983 264 E CA 0.854 57.263 56.400 0.014 0.000 0.818 264 E CB -0.233 29.472 29.700 0.008 0.000 0.758 264 E HN 0.564 nan 8.360 nan 0.000 0.467 265 A N 1.528 124.366 122.820 0.031 0.000 1.872 265 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 265 A C 2.017 179.629 177.584 0.046 0.000 1.187 265 A CA 1.496 53.558 52.037 0.042 0.000 0.614 265 A CB -0.300 18.733 19.000 0.055 0.000 0.826 265 A HN 0.150 nan 8.150 nan 0.000 0.442 266 K N 0.116 120.542 120.400 0.044 0.000 2.103 266 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 266 K C 1.727 178.349 176.600 0.037 0.000 1.048 266 K CA 1.215 57.528 56.287 0.044 0.000 0.930 266 K CB -0.333 32.190 32.500 0.038 0.000 0.716 266 K HN 0.403 nan 8.250 nan 0.000 0.444 267 A N 0.858 123.696 122.820 0.030 0.000 2.261 267 A HA -0.044 4.276 4.320 -0.000 0.000 0.208 267 A C 1.423 179.022 177.584 0.026 0.000 1.223 267 A CA 0.566 52.618 52.037 0.025 0.000 0.833 267 A CB -0.069 18.942 19.000 0.019 0.000 0.830 267 A HN 0.274 nan 8.150 nan 0.000 0.483 268 Q N -1.074 118.745 119.800 0.031 0.000 2.280 268 Q HA 0.317 4.657 4.340 -0.000 0.000 0.244 268 Q C -0.323 175.699 176.000 0.037 0.000 0.847 268 Q CA -0.089 55.732 55.803 0.030 0.000 0.945 268 Q CB 0.490 29.247 28.738 0.030 0.000 1.115 268 Q HN 0.572 nan 8.270 nan 0.000 0.513 269 L N 3.523 124.773 121.223 0.045 0.000 2.350 269 L HA 0.317 4.657 4.340 -0.000 0.000 0.275 269 L C -1.940 174.959 176.870 0.049 0.000 1.099 269 L CA -1.677 53.196 54.840 0.055 0.000 0.808 269 L CB 0.517 42.617 42.059 0.069 0.000 1.149 269 L HN -0.026 nan 8.230 nan 0.000 0.442 270 P HA 0.178 nan 4.420 nan 0.000 0.277 270 P C -0.828 176.502 177.300 0.050 0.000 1.240 270 P CA -0.582 62.546 63.100 0.047 0.000 0.798 270 P CB 1.149 32.879 31.700 0.048 0.000 0.979 271 A N 1.477 124.322 122.820 0.042 0.000 2.580 271 A HA 0.359 4.679 4.320 -0.000 0.000 0.244 271 A C 1.437 179.049 177.584 0.047 0.000 1.045 271 A CA 0.909 52.970 52.037 0.041 0.000 0.761 271 A CB -1.617 17.403 19.000 0.033 0.000 0.962 271 A HN 0.988 nan 8.150 nan 0.000 0.512 272 G N 2.144 110.974 108.800 0.049 0.000 2.159 272 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.227 272 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.227 272 G C 0.472 175.416 174.900 0.073 0.000 0.986 272 G CA 0.253 45.387 45.100 0.056 0.000 0.651 272 G HN 1.137 nan 8.290 nan 0.000 0.523 273 S N 0.546 116.293 115.700 0.078 0.000 2.589 273 S HA 0.402 4.871 4.470 -0.000 0.000 0.265 273 S C 0.885 175.548 174.600 0.104 0.000 1.342 273 S CA -0.322 57.939 58.200 0.102 0.000 1.005 273 S CB 0.633 63.893 63.200 0.101 0.000 0.909 273 S HN 0.475 nan 8.310 nan 0.000 0.555 274 N N 0.230 119.014 118.700 0.141 0.000 2.418 274 N HA 0.310 5.049 4.740 -0.000 0.000 0.283 274 N C 0.854 176.419 175.510 0.092 0.000 1.267 274 N CA -0.157 52.962 53.050 0.116 0.000 0.975 274 N CB 0.083 38.675 38.487 0.175 0.000 1.167 274 N HN 0.659 nan 8.380 nan 0.000 0.581 275 G N -0.301 108.506 108.800 0.011 0.000 2.518 275 G HA2 0.292 4.252 3.960 -0.000 0.000 0.284 275 G HA3 0.292 4.252 3.960 -0.000 0.000 0.284 275 G C -0.352 174.592 174.900 0.074 0.000 1.362 275 G CA -0.129 44.968 45.100 -0.005 0.000 1.065 275 G HN 0.366 nan 8.290 nan 0.000 0.561 276 L N -0.278 120.983 121.223 0.064 0.000 2.365 276 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 276 L C -0.060 176.883 176.870 0.122 0.000 1.000 276 L CA -0.478 54.445 54.840 0.139 0.000 0.819 276 L CB 2.162 44.289 42.059 0.114 0.000 1.284 276 L HN 0.470 nan 8.230 nan 0.000 0.418 277 M N 3.869 123.602 119.600 0.222 0.000 2.383 277 M HA 0.559 5.039 4.480 -0.000 0.000 0.325 277 M C -1.376 175.025 176.300 0.169 0.000 1.092 277 M CA -0.491 54.914 55.300 0.176 0.000 0.961 277 M CB 1.862 34.647 32.600 0.308 0.000 1.672 277 M HN 0.472 nan 8.290 nan 0.000 0.438 278 I N 3.541 124.193 120.570 0.137 0.000 2.339 278 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 278 I C -0.669 175.547 176.117 0.165 0.000 0.994 278 I CA -0.588 60.824 61.300 0.187 0.000 1.191 278 I CB 1.415 39.569 38.000 0.257 0.000 1.343 278 I HN 0.572 nan 8.210 nan 0.000 0.458 279 D N 6.295 126.798 120.400 0.171 0.000 2.393 279 D HA 0.066 4.706 4.640 -0.000 0.000 0.232 279 D C 0.769 177.221 176.300 0.254 0.000 1.192 279 D CA -0.098 53.993 54.000 0.151 0.000 0.882 279 D CB 0.546 41.418 40.800 0.120 0.000 1.038 279 D HN 0.270 nan 8.370 nan 0.000 0.499 280 Y N 1.640 121.943 120.300 0.006 0.000 2.446 280 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 280 Y C 1.582 177.454 175.900 -0.047 0.000 1.159 280 Y CA 0.366 58.419 58.100 -0.079 0.000 1.297 280 Y CB -0.782 37.626 38.460 -0.086 0.000 0.974 280 Y HN 0.301 nan 8.280 nan 0.000 0.557 281 S N -2.597 113.239 115.700 0.225 0.000 2.855 281 S HA 0.620 5.090 4.470 -0.000 0.000 0.308 281 S C -0.171 174.564 174.600 0.225 0.000 1.077 281 S CA 0.001 58.283 58.200 0.136 0.000 0.896 281 S CB 2.295 65.492 63.200 -0.005 0.000 1.339 281 S HN 0.377 nan 8.310 nan 0.000 0.602 282 H N 0.111 119.212 119.070 0.052 0.000 1.452 282 H HA -0.173 4.383 4.556 -0.000 0.000 0.090 282 H C 1.417 176.780 175.328 0.058 0.000 0.623 282 H CA 1.470 57.548 56.048 0.050 0.000 1.901 282 H CB -1.818 27.973 29.762 0.048 0.000 2.257 282 H HN 0.919 nan 8.280 nan 0.000 0.961 283 G N 0.109 109.045 108.800 0.226 0.000 2.848 283 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.208 283 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.208 283 G C 0.850 175.842 174.900 0.154 0.000 1.152 283 G CA 0.806 45.996 45.100 0.150 0.000 0.789 283 G HN 0.482 nan 8.290 nan 0.000 0.531 284 N N -0.251 118.547 118.700 0.164 0.000 2.197 284 N HA 0.063 4.803 4.740 -0.000 0.000 0.201 284 N C 1.397 176.950 175.510 0.071 0.000 1.148 284 N CA 0.116 53.274 53.050 0.180 0.000 0.883 284 N CB 0.896 39.488 38.487 0.174 0.000 1.012 284 N HN 0.093 nan 8.380 nan 0.000 0.507 285 S N 1.120 116.849 115.700 0.048 0.000 2.523 285 S HA 0.005 4.475 4.470 -0.000 0.000 0.217 285 S C 0.010 174.622 174.600 0.020 0.000 0.996 285 S CA -0.430 57.772 58.200 0.003 0.000 0.921 285 S CB 0.087 63.286 63.200 -0.001 0.000 0.829 285 S HN 0.422 nan 8.310 nan 0.000 0.495 286 N N 2.130 120.859 118.700 0.049 0.000 2.652 286 N HA -0.241 4.499 4.740 -0.000 0.000 0.281 286 N C -0.400 175.121 175.510 0.018 0.000 1.084 286 N CA 0.973 54.049 53.050 0.043 0.000 0.775 286 N CB -1.149 37.368 38.487 0.051 0.000 0.923 286 N HN 0.189 nan 8.380 nan 0.000 0.558 287 K N -2.551 117.859 120.400 0.016 0.000 3.407 287 K HA -0.193 4.126 4.320 -0.000 0.000 0.312 287 K C -0.822 175.775 176.600 -0.005 0.000 1.302 287 K CA 1.709 58.002 56.287 0.010 0.000 0.931 287 K CB -1.151 31.355 32.500 0.010 0.000 1.257 287 K HN 0.825 nan 8.250 nan 0.000 0.454 288 D N -0.688 119.696 120.400 -0.027 0.000 2.602 288 D HA 0.222 4.862 4.640 -0.000 0.000 0.245 288 D C 0.605 176.836 176.300 -0.114 0.000 1.325 288 D CA -0.675 53.259 54.000 -0.109 0.000 0.952 288 D CB 0.319 41.026 40.800 -0.155 0.000 1.317 288 D HN -0.038 nan 8.370 nan 0.000 0.577 289 F N 2.404 122.329 119.950 -0.042 0.000 2.494 289 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 289 F C 1.406 177.185 175.800 -0.035 0.000 1.106 289 F CA 0.413 58.386 58.000 -0.045 0.000 1.452 289 F CB -0.118 38.855 39.000 -0.046 0.000 1.085 289 F HN 0.102 nan 8.300 nan 0.000 0.569 290 R N 0.389 120.593 120.500 -0.494 0.000 2.299 290 R HA 0.037 4.377 4.340 -0.000 0.000 0.197 290 R C 1.249 177.466 176.300 -0.138 0.000 0.971 290 R CA 0.369 56.297 56.100 -0.287 0.000 1.030 290 R CB -0.477 29.576 30.300 -0.413 0.000 0.932 290 R HN 0.264 nan 8.270 nan 0.000 0.477 291 N N 1.108 119.734 118.700 -0.123 0.000 2.457 291 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 291 N C 1.359 176.793 175.510 -0.126 0.000 1.050 291 N CA 0.767 53.754 53.050 -0.105 0.000 0.906 291 N CB 0.153 38.587 38.487 -0.087 0.000 0.968 291 N HN 0.360 nan 8.380 nan 0.000 0.445 292 Q N 0.233 119.991 119.800 -0.069 0.000 2.112 292 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 292 Q C -0.721 175.193 176.000 -0.142 0.000 0.987 292 Q CA 1.378 57.142 55.803 -0.066 0.000 0.858 292 Q CB -1.066 27.730 28.738 0.098 0.000 0.905 292 Q HN 0.389 nan 8.270 nan 0.000 0.420 293 P HA -0.141 nan 4.420 nan 0.000 0.219 293 P C 0.747 177.955 177.300 -0.154 0.000 1.150 293 P CA 1.263 64.308 63.100 -0.091 0.000 0.814 293 P CB -0.012 31.660 31.700 -0.046 0.000 0.787 294 K N -0.440 119.869 120.400 -0.152 0.000 2.001 294 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 294 K C 1.967 178.439 176.600 -0.214 0.000 1.048 294 K CA 1.380 57.588 56.287 -0.131 0.000 0.932 294 K CB -1.380 31.070 32.500 -0.082 0.000 0.715 294 K HN -0.020 nan 8.250 nan 0.000 0.437 295 V N 2.597 122.269 119.914 -0.403 0.000 2.317 295 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 295 V C 2.276 177.920 176.094 -0.750 0.000 1.065 295 V CA 2.269 64.083 62.300 -0.811 0.000 1.049 295 V CB -0.975 30.157 31.823 -1.151 0.000 0.651 295 V HN 0.426 nan 8.190 nan 0.000 0.450 296 N N 0.803 119.000 118.700 -0.839 0.000 2.007 296 N HA -0.230 4.509 4.740 -0.000 0.000 0.197 296 N C 1.512 176.867 175.510 -0.258 0.000 1.050 296 N CA 2.321 54.948 53.050 -0.706 0.000 0.856 296 N CB -0.443 37.865 38.487 -0.297 0.000 1.050 296 N HN 0.540 nan 8.380 nan 0.000 0.423 297 D N -0.083 120.223 120.400 -0.157 0.000 2.127 297 D HA -0.165 4.474 4.640 -0.000 0.000 0.190 297 D C 2.119 178.400 176.300 -0.032 0.000 1.000 297 D CA 1.712 55.673 54.000 -0.065 0.000 0.839 297 D CB -0.827 39.944 40.800 -0.048 0.000 0.955 297 D HN 0.209 nan 8.370 nan 0.000 0.446 298 V N 1.119 121.026 119.914 -0.011 0.000 2.453 298 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 298 V C 2.660 178.795 176.094 0.068 0.000 1.068 298 V CA 1.191 63.529 62.300 0.063 0.000 1.070 298 V CB -0.564 31.383 31.823 0.207 0.000 0.664 298 V HN 0.065 nan 8.190 nan 0.000 0.461 299 V N -1.366 118.565 119.914 0.029 0.000 2.488 299 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 299 V C 2.498 178.628 176.094 0.060 0.000 1.046 299 V CA 1.728 64.069 62.300 0.068 0.000 1.053 299 V CB -0.479 31.391 31.823 0.078 0.000 0.679 299 V HN 0.626 nan 8.190 nan 0.000 0.458 300 C N 0.078 119.399 119.300 0.035 0.000 2.413 300 C HA -0.205 4.254 4.460 -0.000 0.000 0.278 300 C C 2.739 177.744 174.990 0.025 0.000 1.224 300 C CA 1.470 60.508 59.018 0.033 0.000 1.732 300 C CB -0.911 26.840 27.740 0.018 0.000 2.050 300 C HN 0.715 nan 8.230 nan 0.000 0.463 301 E N 0.673 120.884 120.200 0.018 0.000 2.113 301 E HA -0.346 4.003 4.350 -0.000 0.000 0.210 301 E C 2.128 178.739 176.600 0.020 0.000 1.040 301 E CA 2.105 58.514 56.400 0.015 0.000 0.847 301 E CB -0.245 29.463 29.700 0.013 0.000 0.755 301 E HN 0.687 nan 8.360 nan 0.000 0.459 302 Q N 0.012 119.829 119.800 0.029 0.000 2.061 302 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 302 Q C 2.428 178.445 176.000 0.028 0.000 0.984 302 Q CA 1.854 57.675 55.803 0.030 0.000 0.846 302 Q CB -0.209 28.555 28.738 0.043 0.000 0.902 302 Q HN 0.444 nan 8.270 nan 0.000 0.421 303 I N 0.638 121.228 120.570 0.033 0.000 2.113 303 I HA -0.314 3.856 4.170 -0.000 0.000 0.238 303 I C 2.505 178.633 176.117 0.017 0.000 1.070 303 I CA 1.049 62.365 61.300 0.027 0.000 1.332 303 I CB -0.550 37.470 38.000 0.032 0.000 1.044 303 I HN 0.212 nan 8.210 nan 0.000 0.402 304 A N 0.971 123.801 122.820 0.016 0.000 1.892 304 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 304 A C 1.835 179.424 177.584 0.008 0.000 1.188 304 A CA 2.108 54.151 52.037 0.010 0.000 0.631 304 A CB -0.816 18.189 19.000 0.008 0.000 0.822 304 A HN 0.490 nan 8.150 nan 0.000 0.447 305 N N -0.334 118.371 118.700 0.009 0.000 2.575 305 N HA 0.145 4.885 4.740 -0.000 0.000 0.192 305 N C 0.824 176.339 175.510 0.008 0.000 1.200 305 N CA 1.089 54.143 53.050 0.007 0.000 0.897 305 N CB 0.203 38.694 38.487 0.007 0.000 0.990 305 N HN 0.772 nan 8.380 nan 0.000 0.449 306 G N 0.938 109.743 108.800 0.009 0.000 2.181 306 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.152 306 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.152 306 G C -0.476 174.430 174.900 0.010 0.000 1.026 306 G CA -0.493 44.611 45.100 0.008 0.000 0.699 306 G HN 0.266 nan 8.290 nan 0.000 0.497 307 E N 0.690 120.899 120.200 0.014 0.000 2.081 307 E HA 0.516 4.865 4.350 -0.000 0.000 0.281 307 E C 1.177 177.786 176.600 0.015 0.000 0.986 307 E CA -0.800 55.611 56.400 0.018 0.000 0.796 307 E CB 0.263 29.978 29.700 0.025 0.000 1.085 307 E HN 0.160 nan 8.360 nan 0.000 0.398 308 N N 3.555 122.262 118.700 0.012 0.000 2.409 308 N HA -0.006 4.734 4.740 -0.000 0.000 0.174 308 N C 1.099 176.613 175.510 0.007 0.000 1.037 308 N CA 0.884 53.937 53.050 0.006 0.000 0.898 308 N CB 0.105 38.594 38.487 0.004 0.000 1.010 308 N HN 0.506 nan 8.380 nan 0.000 0.445 309 A N 1.021 123.851 122.820 0.016 0.000 2.125 309 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 309 A C 1.107 178.706 177.584 0.025 0.000 1.156 309 A CA 0.510 52.561 52.037 0.023 0.000 0.671 309 A CB -0.451 18.569 19.000 0.033 0.000 0.794 309 A HN 0.187 nan 8.150 nan 0.000 0.459 310 I N 1.289 121.874 120.570 0.024 0.000 2.282 310 I HA 0.054 4.224 4.170 -0.000 0.000 0.290 310 I C 1.644 177.757 176.117 -0.007 0.000 1.090 310 I CA 0.136 61.452 61.300 0.027 0.000 1.231 310 I CB 1.173 39.202 38.000 0.049 0.000 1.434 310 I HN 0.348 nan 8.210 nan 0.000 0.487 311 T N 1.314 115.843 114.554 -0.042 0.000 3.009 311 T HA 0.216 4.566 4.350 -0.000 0.000 0.258 311 T C 0.814 175.439 174.700 -0.125 0.000 1.063 311 T CA 0.326 62.367 62.100 -0.098 0.000 1.139 311 T CB 0.349 69.121 68.868 -0.161 0.000 0.890 311 T HN 0.595 nan 8.240 nan 0.000 0.471 312 G N 0.364 109.095 108.800 -0.115 0.000 2.677 312 G HA2 0.570 4.530 3.960 -0.000 0.000 0.291 312 G HA3 0.570 4.530 3.960 -0.000 0.000 0.291 312 G C -1.303 173.547 174.900 -0.083 0.000 1.435 312 G CA -0.286 44.736 45.100 -0.130 0.000 0.826 312 G HN 0.837 nan 8.290 nan 0.000 0.491 313 V N -2.061 117.766 119.914 -0.144 0.000 3.155 313 V HA 0.932 5.051 4.120 -0.000 0.000 0.313 313 V C -0.417 175.517 176.094 -0.266 0.000 1.162 313 V CA -1.283 60.891 62.300 -0.210 0.000 1.048 313 V CB 2.135 33.711 31.823 -0.412 0.000 1.092 313 V HN 0.911 nan 8.190 nan 0.000 0.447 314 M N 2.204 121.621 119.600 -0.304 0.000 2.263 314 M HA 0.711 5.191 4.480 -0.000 0.000 0.295 314 M C -1.834 174.309 176.300 -0.262 0.000 1.028 314 M CA -0.443 54.736 55.300 -0.201 0.000 0.921 314 M CB 1.761 34.334 32.600 -0.046 0.000 1.601 314 M HN 0.750 nan 8.290 nan 0.000 0.440 315 I N 3.146 123.597 120.570 -0.197 0.000 2.533 315 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 315 I C -0.630 175.462 176.117 -0.042 0.000 1.056 315 I CA -0.721 60.504 61.300 -0.125 0.000 1.057 315 I CB 2.265 40.173 38.000 -0.154 0.000 1.240 315 I HN 0.611 nan 8.210 nan 0.000 0.423 316 E N 4.449 124.642 120.200 -0.013 0.000 1.993 316 E HA 0.275 4.625 4.350 -0.000 0.000 0.271 316 E C -0.596 175.991 176.600 -0.022 0.000 1.008 316 E CA -0.181 56.193 56.400 -0.044 0.000 0.814 316 E CB 1.456 31.112 29.700 -0.073 0.000 1.098 316 E HN 0.525 nan 8.360 nan 0.000 0.407 317 S N 3.356 119.062 115.700 0.011 0.000 2.704 317 S HA 0.537 5.007 4.470 -0.000 0.000 0.305 317 S C -0.474 174.163 174.600 0.063 0.000 1.107 317 S CA -0.566 57.699 58.200 0.109 0.000 0.993 317 S CB 1.429 64.792 63.200 0.271 0.000 1.110 317 S HN 0.485 nan 8.310 nan 0.000 0.534 318 N N 0.387 119.227 118.700 0.234 0.000 3.277 318 N HA 0.370 5.110 4.740 -0.000 0.000 0.278 318 N C 0.685 176.456 175.510 0.436 0.000 1.544 318 N CA -0.474 52.663 53.050 0.145 0.000 0.869 318 N CB 0.577 39.042 38.487 -0.036 0.000 1.584 318 N HN 0.586 nan 8.380 nan 0.000 0.564 319 I N 0.538 121.287 120.570 0.298 0.000 2.202 319 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 319 I C 0.382 176.631 176.117 0.220 0.000 1.091 319 I CA 0.995 62.458 61.300 0.271 0.000 1.368 319 I CB -0.091 37.971 38.000 0.104 0.000 1.058 319 I HN 0.318 nan 8.210 nan 0.000 0.410 320 N N 0.664 119.434 118.700 0.116 0.000 2.402 320 N HA 0.240 4.980 4.740 -0.000 0.000 0.294 320 N C -0.794 174.729 175.510 0.020 0.000 1.203 320 N CA -0.502 52.599 53.050 0.085 0.000 0.838 320 N CB 1.486 40.012 38.487 0.064 0.000 1.306 320 N HN 0.161 nan 8.380 nan 0.000 0.510 321 E N -0.648 119.552 120.200 0.000 0.000 2.280 321 E HA 0.589 4.939 4.350 -0.000 0.000 0.261 321 E C 0.649 177.115 176.600 -0.223 0.000 1.088 321 E CA -0.599 55.732 56.400 -0.115 0.000 0.915 321 E CB 0.724 30.431 29.700 0.011 0.000 1.141 321 E HN 0.652 nan 8.360 nan 0.000 0.433 322 G N 1.203 109.643 108.800 -0.600 0.000 2.520 322 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.248 322 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.248 322 G C -0.528 174.156 174.900 -0.360 0.000 1.161 322 G CA 0.169 44.963 45.100 -0.509 0.000 0.946 322 G HN 1.429 nan 8.290 nan 0.000 0.565 323 N N -0.800 117.797 118.700 -0.171 0.000 3.717 323 N HA 0.518 5.258 4.740 -0.000 0.000 0.239 323 N C -1.097 174.364 175.510 -0.081 0.000 1.388 323 N CA 0.313 53.282 53.050 -0.135 0.000 0.828 323 N CB 0.366 38.776 38.487 -0.129 0.000 1.468 323 N HN 1.778 nan 8.380 nan 0.000 0.445 324 Q N -1.183 118.564 119.800 -0.088 0.000 2.472 324 Q HA 0.673 5.013 4.340 -0.000 0.000 0.281 324 Q C -0.702 175.254 176.000 -0.073 0.000 0.997 324 Q CA -1.176 54.588 55.803 -0.065 0.000 0.828 324 Q CB 1.489 30.189 28.738 -0.063 0.000 1.443 324 Q HN 0.815 nan 8.270 nan 0.000 0.390 325 G N 0.832 109.603 108.800 -0.048 0.000 2.616 325 G HA2 0.535 4.495 3.960 -0.000 0.000 0.268 325 G HA3 0.535 4.495 3.960 -0.000 0.000 0.268 325 G C -0.492 174.370 174.900 -0.063 0.000 1.213 325 G CA -0.946 44.128 45.100 -0.044 0.000 0.926 325 G HN 0.556 nan 8.290 nan 0.000 0.523 326 I N 1.867 122.403 120.570 -0.057 0.000 2.330 326 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 326 I C -1.591 174.500 176.117 -0.043 0.000 1.025 326 I CA -1.255 60.001 61.300 -0.073 0.000 1.197 326 I CB 1.191 39.138 38.000 -0.087 0.000 1.358 326 I HN 0.302 nan 8.210 nan 0.000 0.467 331 K N -0.115 120.261 120.400 -0.041 0.000 2.211 331 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 331 K C 2.200 178.784 176.600 -0.026 0.000 1.047 331 K CA 2.026 58.287 56.287 -0.044 0.000 0.935 331 K CB -0.339 32.134 32.500 -0.046 0.000 0.728 331 K HN 0.497 nan 8.250 nan 0.000 0.452 332 A N 0.091 122.899 122.820 -0.020 0.000 2.206 332 A HA 0.061 4.381 4.320 -0.000 0.000 0.211 332 A C 1.948 179.528 177.584 -0.006 0.000 1.158 332 A CA 1.090 53.120 52.037 -0.011 0.000 0.761 332 A CB -0.323 18.671 19.000 -0.010 0.000 0.801 332 A HN 0.513 nan 8.150 nan 0.000 0.473 333 G N -0.386 108.408 108.800 -0.011 0.000 2.492 333 G HA2 0.240 4.200 3.960 -0.000 0.000 0.214 333 G HA3 0.240 4.200 3.960 -0.000 0.000 0.214 333 G C 0.740 175.639 174.900 -0.001 0.000 1.147 333 G CA -0.195 44.901 45.100 -0.007 0.000 0.809 333 G HN 0.404 nan 8.290 nan 0.000 0.533 334 L N 0.260 121.480 121.223 -0.004 0.000 2.510 334 L HA 0.031 4.371 4.340 -0.000 0.000 0.300 334 L C 0.415 177.305 176.870 0.033 0.000 1.283 334 L CA 0.663 55.507 54.840 0.007 0.000 0.834 334 L CB 0.255 42.327 42.059 0.022 0.000 1.085 334 L HN 0.064 nan 8.230 nan 0.000 0.545 335 K N 0.870 121.294 120.400 0.039 0.000 2.206 335 K HA 0.245 4.565 4.320 -0.000 0.000 0.264 335 K C -0.881 175.777 176.600 0.098 0.000 0.967 335 K CA -0.767 55.559 56.287 0.066 0.000 0.844 335 K CB 1.333 33.857 32.500 0.041 0.000 1.099 335 K HN 0.262 nan 8.250 nan 0.000 0.441 336 Y N 1.108 121.412 120.300 0.007 0.000 2.610 336 Y HA 0.050 4.600 4.550 -0.000 0.000 0.332 336 Y C 1.287 177.200 175.900 0.022 0.000 1.201 336 Y CA 1.758 59.861 58.100 0.005 0.000 1.465 336 Y CB 0.525 38.981 38.460 -0.007 0.000 1.283 336 Y HN 0.966 nan 8.280 nan 0.000 0.563 337 G N 3.501 111.898 108.800 -0.672 0.000 2.179 337 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 337 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 337 G C -0.821 173.998 174.900 -0.134 0.000 1.010 337 G CA 0.303 45.148 45.100 -0.423 0.000 0.736 337 G HN 0.751 nan 8.290 nan 0.000 0.513 338 V N 1.563 121.428 119.914 -0.082 0.000 2.407 338 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 338 V C 0.883 176.918 176.094 -0.097 0.000 1.018 338 V CA -0.263 61.995 62.300 -0.070 0.000 0.842 338 V CB 1.635 33.429 31.823 -0.049 0.000 0.996 338 V HN 0.734 nan 8.190 nan 0.000 0.426 339 S N 5.222 120.840 115.700 -0.136 0.000 2.569 339 S HA 0.253 4.723 4.470 -0.000 0.000 0.274 339 S C 0.616 175.055 174.600 -0.269 0.000 1.353 339 S CA -0.170 57.912 58.200 -0.196 0.000 1.023 339 S CB 0.372 63.479 63.200 -0.154 0.000 0.876 339 S HN 0.800 nan 8.310 nan 0.000 0.540 340 I N -2.189 118.163 120.570 -0.364 0.000 3.856 340 I HA 0.258 4.428 4.170 -0.000 0.000 0.330 340 I C 0.440 176.500 176.117 -0.095 0.000 1.546 340 I CA -0.591 60.529 61.300 -0.299 0.000 1.132 340 I CB -0.525 37.161 38.000 -0.524 0.000 1.157 340 I HN 0.750 nan 8.210 nan 0.000 0.440 341 T N -3.313 111.211 114.554 -0.050 0.000 2.512 341 T HA 0.332 4.682 4.350 -0.000 0.000 0.211 341 T C -0.276 174.408 174.700 -0.028 0.000 0.767 341 T CA -0.515 61.600 62.100 0.024 0.000 1.287 341 T CB 0.067 68.988 68.868 0.089 0.000 1.656 341 T HN -0.040 nan 8.240 nan 0.000 0.479 342 D N 1.914 122.295 120.400 -0.031 0.000 2.488 342 D HA 0.478 5.117 4.640 -0.000 0.000 0.238 342 D C 0.517 176.746 176.300 -0.119 0.000 1.138 342 D CA 0.234 54.193 54.000 -0.069 0.000 0.873 342 D CB 0.580 41.313 40.800 -0.111 0.000 1.183 342 D HN 0.842 nan 8.370 nan 0.000 0.458 343 A N 1.593 124.337 122.820 -0.127 0.000 2.366 343 A HA 0.497 4.817 4.320 -0.000 0.000 0.250 343 A C 0.340 177.677 177.584 -0.412 0.000 1.099 343 A CA -0.231 51.620 52.037 -0.308 0.000 0.794 343 A CB 0.143 18.984 19.000 -0.264 0.000 1.056 343 A HN 0.828 nan 8.150 nan 0.000 0.499 344 C N -1.235 117.624 119.300 -0.735 0.000 3.306 344 C HA 0.588 5.047 4.460 -0.000 0.000 0.335 344 C C -0.237 174.494 174.990 -0.431 0.000 1.382 344 C CA -0.752 58.000 59.018 -0.444 0.000 1.254 344 C CB 0.049 27.666 27.740 -0.205 0.000 1.555 344 C HN 1.186 nan 8.230 nan 0.000 0.463 345 I N 1.804 122.337 120.570 -0.061 0.000 2.517 345 I HA 0.576 4.746 4.170 -0.000 0.000 0.285 345 I C 0.820 176.963 176.117 0.044 0.000 1.106 345 I CA 0.651 61.990 61.300 0.066 0.000 1.402 345 I CB -0.234 37.832 38.000 0.110 0.000 1.399 345 I HN 1.010 nan 8.210 nan 0.000 0.535 346 G N 5.801 114.638 108.800 0.062 0.000 2.661 346 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.272 346 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.272 346 G C 0.375 175.378 174.900 0.172 0.000 1.296 346 G CA -0.399 44.773 45.100 0.120 0.000 0.998 346 G HN 1.050 nan 8.290 nan 0.000 0.553 347 W N -0.205 121.138 121.300 0.072 0.000 2.353 347 W HA -0.123 4.536 4.660 -0.000 0.000 0.319 347 W C 2.275 178.806 176.519 0.019 0.000 1.207 347 W CA 1.842 59.212 57.345 0.041 0.000 1.291 347 W CB -0.244 29.218 29.460 0.003 0.000 1.159 347 W HN 0.830 nan 8.180 nan 0.000 0.478 348 E N -0.282 119.900 120.200 -0.030 0.000 2.108 348 E HA -0.296 4.054 4.350 -0.000 0.000 0.203 348 E C 1.970 178.443 176.600 -0.211 0.000 1.022 348 E CA 2.922 59.251 56.400 -0.119 0.000 0.823 348 E CB -0.623 29.091 29.700 0.025 0.000 0.744 348 E HN 0.238 nan 8.360 nan 0.000 0.456 349 T N 0.586 115.065 114.554 -0.124 0.000 2.580 349 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 349 T C 2.058 176.640 174.700 -0.198 0.000 1.063 349 T CA 2.109 64.147 62.100 -0.103 0.000 1.170 349 T CB -0.826 68.032 68.868 -0.017 0.000 0.863 349 T HN 0.270 nan 8.240 nan 0.000 0.418 350 T N 1.672 116.063 114.554 -0.273 0.000 2.714 350 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 350 T C 1.819 176.221 174.700 -0.497 0.000 1.036 350 T CA 1.753 63.635 62.100 -0.364 0.000 1.148 350 T CB -0.405 68.190 68.868 -0.455 0.000 0.856 350 T HN 0.561 nan 8.240 nan 0.000 0.462 351 E N 0.750 120.538 120.200 -0.688 0.000 2.150 351 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 351 E C 1.990 178.439 176.600 -0.252 0.000 0.985 351 E CA 1.235 57.327 56.400 -0.514 0.000 0.814 351 E CB -0.092 29.329 29.700 -0.465 0.000 0.752 351 E HN 0.588 nan 8.360 nan 0.000 0.466 352 D N -0.505 119.773 120.400 -0.203 0.000 2.077 352 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 352 D C 1.954 178.203 176.300 -0.086 0.000 0.986 352 D CA 1.775 55.707 54.000 -0.112 0.000 0.829 352 D CB -0.178 40.570 40.800 -0.087 0.000 0.983 352 D HN 0.071 nan 8.370 nan 0.000 0.453 353 V N 0.535 120.400 119.914 -0.082 0.000 2.282 353 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 353 V C 2.699 178.782 176.094 -0.019 0.000 1.057 353 V CA 1.669 63.956 62.300 -0.021 0.000 1.032 353 V CB -0.596 31.238 31.823 0.019 0.000 0.645 353 V HN 0.349 nan 8.190 nan 0.000 0.447 354 L N -1.005 120.172 121.223 -0.075 0.000 2.044 354 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 354 L C 2.781 179.623 176.870 -0.047 0.000 1.075 354 L CA 1.489 56.290 54.840 -0.065 0.000 0.747 354 L CB -0.598 41.402 42.059 -0.099 0.000 0.903 354 L HN 0.205 nan 8.230 nan 0.000 0.435 355 R N 0.385 120.849 120.500 -0.060 0.000 2.083 355 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 355 R C 2.310 178.595 176.300 -0.025 0.000 1.137 355 R CA 1.452 57.528 56.100 -0.040 0.000 0.951 355 R CB -0.257 30.015 30.300 -0.045 0.000 0.851 355 R HN 0.313 nan 8.270 nan 0.000 0.434 356 K N 0.576 120.962 120.400 -0.023 0.000 2.147 356 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 356 K C 2.055 178.657 176.600 0.003 0.000 1.049 356 K CA 0.812 57.093 56.287 -0.010 0.000 0.936 356 K CB -0.073 32.420 32.500 -0.011 0.000 0.722 356 K HN 0.185 nan 8.250 nan 0.000 0.446 357 L N 0.249 121.478 121.223 0.011 0.000 2.217 357 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 357 L C 2.195 179.069 176.870 0.006 0.000 1.107 357 L CA 0.526 55.382 54.840 0.026 0.000 0.783 357 L CB -0.245 41.837 42.059 0.039 0.000 0.919 357 L HN 0.170 nan 8.230 nan 0.000 0.442 358 A N 0.072 122.888 122.820 -0.006 0.000 1.832 358 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 358 A C 2.453 180.034 177.584 -0.005 0.000 1.200 358 A CA 1.579 53.611 52.037 -0.009 0.000 0.610 358 A CB -0.988 18.004 19.000 -0.013 0.000 0.842 358 A HN 0.446 nan 8.150 nan 0.000 0.444 359 A N -0.236 122.581 122.820 -0.005 0.000 1.986 359 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 359 A C 2.427 180.010 177.584 -0.000 0.000 1.171 359 A CA 2.378 54.413 52.037 -0.004 0.000 0.640 359 A CB -0.991 18.006 19.000 -0.005 0.000 0.811 359 A HN 1.174 nan 8.150 nan 0.000 0.451 360 A N -0.689 122.133 122.820 0.003 0.000 1.930 360 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 360 A C 2.150 179.737 177.584 0.006 0.000 1.175 360 A CA 1.744 53.786 52.037 0.008 0.000 0.627 360 A CB -0.695 18.315 19.000 0.017 0.000 0.815 360 A HN 0.478 nan 8.150 nan 0.000 0.443 361 V N -0.346 119.569 119.914 0.002 0.000 2.591 361 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 361 V C 2.496 178.588 176.094 -0.004 0.000 1.053 361 V CA 1.703 64.002 62.300 -0.002 0.000 1.068 361 V CB -0.840 30.978 31.823 -0.009 0.000 0.689 361 V HN 0.474 nan 8.190 nan 0.000 0.462 362 R N -0.206 120.292 120.500 -0.003 0.000 2.070 362 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 362 R C 2.516 178.815 176.300 -0.002 0.000 1.138 362 R CA 1.569 57.667 56.100 -0.004 0.000 0.936 362 R CB -0.516 29.782 30.300 -0.004 0.000 0.839 362 R HN 0.372 nan 8.270 nan 0.000 0.429 363 Q N 1.009 120.809 119.800 -0.001 0.000 2.152 363 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 363 Q C 1.976 177.976 176.000 0.001 0.000 0.985 363 Q CA 1.607 57.410 55.803 0.000 0.000 0.863 363 Q CB -0.185 28.554 28.738 0.001 0.000 0.904 363 Q HN 0.237 nan 8.270 nan 0.000 0.422 364 R N -0.206 120.295 120.500 0.001 0.000 2.115 364 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 364 R C 2.283 178.583 176.300 -0.000 0.000 1.111 364 R CA 0.909 57.010 56.100 0.002 0.000 0.976 364 R CB 0.076 30.377 30.300 0.002 0.000 0.870 364 R HN 0.160 nan 8.270 nan 0.000 0.445 365 R N 0.152 120.651 120.500 -0.002 0.000 2.070 365 R HA -0.141 4.199 4.340 -0.000 0.000 0.233 365 R C 2.102 178.401 176.300 -0.001 0.000 1.137 365 R CA 1.845 57.944 56.100 -0.003 0.000 0.945 365 R CB -0.231 30.067 30.300 -0.004 0.000 0.845 365 R HN 0.177 nan 8.270 nan 0.000 0.430 366 E N 0.285 120.484 120.200 -0.001 0.000 2.023 366 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 366 E C 1.994 178.594 176.600 0.000 0.000 1.003 366 E CA 1.161 57.560 56.400 -0.000 0.000 0.809 366 E CB -0.386 29.314 29.700 -0.000 0.000 0.755 366 E HN 0.028 nan 8.360 nan 0.000 0.449 367 V N 1.983 121.898 119.914 0.001 0.000 2.660 367 V HA -0.261 3.859 4.120 -0.000 0.000 0.257 367 V C 1.450 177.545 176.094 0.002 0.000 1.088 367 V CA 1.722 64.023 62.300 0.002 0.000 1.106 367 V CB -0.541 31.284 31.823 0.002 0.000 0.686 367 V HN 0.287 nan 8.190 nan 0.000 0.481 368 N N -0.035 118.665 118.700 0.001 0.000 2.422 368 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 368 N C 1.930 177.440 175.510 0.001 0.000 1.080 368 N CA 1.115 54.166 53.050 0.001 0.000 0.893 368 N CB 0.125 38.612 38.487 -0.000 0.000 0.973 368 N HN 0.655 nan 8.380 nan 0.000 0.456 369 K N 0.945 121.345 120.400 0.001 0.000 2.103 369 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 369 K C 1.161 177.761 176.600 0.001 0.000 1.052 369 K CA 1.824 58.112 56.287 0.001 0.000 0.945 369 K CB -0.425 32.075 32.500 0.000 0.000 0.722 369 K HN 0.483 nan 8.250 nan 0.000 0.443 370 K N 0.000 120.401 120.400 0.001 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 370 K CA 0.000 nan 56.287 nan 0.000 0.838 370 K CB 0.000 nan 32.500 nan 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543