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 2xbm_1_B DATA FIRST_RESID 6 DATA SEQUENCE GETLGEKWKK KLNQLSRKEF DLYKKSGITE VDRTEAKEGL KRGETTHHAV DATA SEQUENCE SRGSAKLQWF VERNMVIPEG RVIDLGCGRG GWSYYCAGLK KVTEVRGYTK DATA SEQUENCE GGPGHEEPVP MSTYGWNIVK LMSGKDVFYL PPEKCDTLLC DIGESSPSPT DATA SEQUENCE VEESRTIRVL KMVEPWLKNN QFCIKVLNPY MPTVIEHLER LQRKHGGMLV DATA SEQUENCE RNPLSRNSTH EMYWISNGTG NIVSSVNMVS RLLLNRFTMT HRRPTIEKDV DATA SEQUENCE DLGAGTRH 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.915 174.900 0.025 0.000 0.946 6 G CA 0.000 45.111 45.100 0.019 0.000 0.502 7 E N -0.161 120.057 120.200 0.030 0.000 2.367 7 E HA 0.647 4.997 4.350 -0.000 0.000 0.273 7 E C -0.010 176.620 176.600 0.050 0.000 0.903 7 E CA -0.835 55.589 56.400 0.041 0.000 0.764 7 E CB 2.512 32.234 29.700 0.037 0.000 1.252 7 E HN 0.602 nan 8.360 nan 0.000 0.446 8 T N 0.725 115.321 114.554 0.070 0.000 2.868 8 T HA 0.183 4.533 4.350 -0.000 0.000 0.292 8 T C 1.294 176.032 174.700 0.063 0.000 1.028 8 T CA -0.325 61.821 62.100 0.077 0.000 1.059 8 T CB 0.395 69.331 68.868 0.114 0.000 0.991 8 T HN 0.495 nan 8.240 nan 0.000 0.531 9 L N 2.797 124.054 121.223 0.057 0.000 2.042 9 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 9 L C 2.916 179.804 176.870 0.029 0.000 1.076 9 L CA 1.731 56.605 54.840 0.057 0.000 0.749 9 L CB -0.977 41.122 42.059 0.068 0.000 0.893 9 L HN 0.972 nan 8.230 nan 0.000 0.432 10 G N -0.768 107.966 108.800 -0.110 0.000 2.422 10 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 10 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 10 G C 1.433 176.015 174.900 -0.531 0.000 1.146 10 G CA 0.452 45.194 45.100 -0.598 0.000 0.769 10 G HN 0.397 nan 8.290 nan 0.000 0.547 11 E N -0.085 120.036 120.200 -0.132 0.000 2.106 11 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 11 E C 2.335 178.963 176.600 0.046 0.000 0.984 11 E CA 0.870 57.311 56.400 0.067 0.000 0.806 11 E CB -0.051 29.732 29.700 0.138 0.000 0.750 11 E HN 0.448 nan 8.360 nan 0.000 0.458 12 K N 0.290 120.721 120.400 0.052 0.000 2.057 12 K HA -0.206 4.113 4.320 -0.000 0.000 0.207 12 K C 1.936 178.584 176.600 0.080 0.000 1.049 12 K CA 1.461 57.778 56.287 0.050 0.000 0.931 12 K CB -0.220 32.316 32.500 0.061 0.000 0.714 12 K HN 0.181 nan 8.250 nan 0.000 0.440 13 W N 2.008 123.297 121.300 -0.017 0.000 2.358 13 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 13 W C 1.775 178.360 176.519 0.109 0.000 1.208 13 W CA 1.325 58.736 57.345 0.110 0.000 1.274 13 W CB -0.008 29.528 29.460 0.126 0.000 1.138 13 W HN -0.099 nan 8.180 nan 0.000 0.515 14 K N 0.828 121.127 120.400 -0.168 0.000 2.097 14 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 14 K C 1.926 178.356 176.600 -0.282 0.000 1.049 14 K CA 1.600 57.650 56.287 -0.395 0.000 0.933 14 K CB -0.388 32.095 32.500 -0.028 0.000 0.717 14 K HN 0.285 nan 8.250 nan 0.000 0.442 15 K N 0.501 120.801 120.400 -0.166 0.000 2.097 15 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 15 K C 2.108 178.576 176.600 -0.220 0.000 1.050 15 K CA 1.066 57.264 56.287 -0.150 0.000 0.938 15 K CB 0.060 32.502 32.500 -0.096 0.000 0.718 15 K HN 0.100 nan 8.250 nan 0.000 0.442 16 K N 0.945 121.160 120.400 -0.308 0.000 2.031 16 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 16 K C 2.166 178.513 176.600 -0.420 0.000 1.049 16 K CA 0.626 56.620 56.287 -0.488 0.000 0.939 16 K CB -0.159 31.817 32.500 -0.874 0.000 0.717 16 K HN 0.111 nan 8.250 nan 0.000 0.438 17 L N 1.824 122.844 121.223 -0.339 0.000 2.013 17 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 17 L C 1.668 178.456 176.870 -0.137 0.000 1.073 17 L CA 1.642 56.370 54.840 -0.186 0.000 0.753 17 L CB -0.433 41.325 42.059 -0.502 0.000 0.890 17 L HN 0.294 nan 8.230 nan 0.000 0.432 18 N N 0.011 118.593 118.700 -0.197 0.000 2.381 18 N HA -0.151 4.588 4.740 -0.000 0.000 0.182 18 N C 0.825 176.253 175.510 -0.138 0.000 1.025 18 N CA 0.812 53.766 53.050 -0.160 0.000 0.888 18 N CB -0.079 38.325 38.487 -0.140 0.000 0.965 18 N HN 0.519 nan 8.380 nan 0.000 0.438 19 Q N 0.299 120.011 119.800 -0.146 0.000 2.375 19 Q HA 0.232 4.572 4.340 -0.000 0.000 0.316 19 Q C -0.998 174.941 176.000 -0.102 0.000 0.927 19 Q CA -0.203 55.526 55.803 -0.124 0.000 1.029 19 Q CB 0.405 29.061 28.738 -0.138 0.000 1.202 19 Q HN 0.029 nan 8.270 nan 0.000 0.431 20 L N 0.466 121.650 121.223 -0.064 0.000 2.346 20 L HA 0.377 4.717 4.340 -0.000 0.000 0.274 20 L C 0.254 177.135 176.870 0.017 0.000 1.007 20 L CA -0.477 54.365 54.840 0.004 0.000 0.818 20 L CB 1.950 44.075 42.059 0.110 0.000 1.284 20 L HN 0.136 nan 8.230 nan 0.000 0.424 21 S N 1.908 117.631 115.700 0.038 0.000 2.585 21 S HA 0.252 4.722 4.470 -0.000 0.000 0.273 21 S C 1.185 175.842 174.600 0.095 0.000 1.339 21 S CA -0.350 57.873 58.200 0.039 0.000 1.028 21 S CB 0.770 63.988 63.200 0.030 0.000 0.906 21 S HN 0.658 nan 8.310 nan 0.000 0.528 22 R N 1.435 121.979 120.500 0.074 0.000 2.139 22 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 22 R C 1.563 177.958 176.300 0.157 0.000 1.145 22 R CA 1.524 57.699 56.100 0.126 0.000 0.976 22 R CB -0.201 30.142 30.300 0.071 0.000 0.866 22 R HN 0.586 nan 8.270 nan 0.000 0.449 23 K N 0.718 121.177 120.400 0.098 0.000 2.057 23 K HA -0.133 4.186 4.320 -0.000 0.000 0.206 23 K C 1.988 178.640 176.600 0.087 0.000 1.050 23 K CA 1.794 58.124 56.287 0.072 0.000 0.935 23 K CB -0.208 32.316 32.500 0.039 0.000 0.715 23 K HN 0.452 nan 8.250 nan 0.000 0.439 24 E N -0.074 120.195 120.200 0.116 0.000 2.047 24 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 24 E C 1.876 178.609 176.600 0.222 0.000 0.987 24 E CA 0.757 57.244 56.400 0.145 0.000 0.799 24 E CB -0.225 29.555 29.700 0.133 0.000 0.752 24 E HN 0.167 nan 8.360 nan 0.000 0.449 25 F N 2.270 122.288 119.950 0.113 0.000 2.126 25 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 25 F C 1.702 177.596 175.800 0.157 0.000 1.096 25 F CA 1.557 59.652 58.000 0.158 0.000 1.255 25 F CB 0.024 39.084 39.000 0.100 0.000 0.997 25 F HN -0.072 nan 8.300 nan 0.000 0.479 26 D N 0.240 120.702 120.400 0.103 0.000 2.183 26 D HA -0.106 4.533 4.640 -0.000 0.000 0.203 26 D C 2.463 178.738 176.300 -0.041 0.000 0.969 26 D CA 1.027 55.020 54.000 -0.012 0.000 0.842 26 D CB -0.239 40.600 40.800 0.065 0.000 0.957 26 D HN 0.349 nan 8.370 nan 0.000 0.484 27 L N -0.401 120.825 121.223 0.004 0.000 2.072 27 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 27 L C 2.449 179.422 176.870 0.170 0.000 1.079 27 L CA 0.837 55.683 54.840 0.009 0.000 0.752 27 L CB -0.381 41.652 42.059 -0.044 0.000 0.906 27 L HN 0.060 nan 8.230 nan 0.000 0.436 28 Y N 1.698 121.993 120.300 -0.009 0.000 2.200 28 Y HA -0.281 4.269 4.550 -0.000 0.000 0.290 28 Y C 2.605 178.417 175.900 -0.147 0.000 1.137 28 Y CA 1.811 59.882 58.100 -0.049 0.000 1.163 28 Y CB -0.035 38.404 38.460 -0.036 0.000 0.988 28 Y HN 0.116 nan 8.280 nan 0.000 0.518 29 K N 0.107 120.272 120.400 -0.391 0.000 2.280 29 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 29 K C 1.319 177.703 176.600 -0.361 0.000 1.047 29 K CA 1.873 57.864 56.287 -0.494 0.000 0.942 29 K CB -0.167 31.990 32.500 -0.572 0.000 0.739 29 K HN 0.266 nan 8.250 nan 0.000 0.457 30 K N 0.828 121.079 120.400 -0.250 0.000 2.402 30 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 30 K C -0.252 176.224 176.600 -0.207 0.000 1.056 30 K CA -0.194 55.984 56.287 -0.181 0.000 1.069 30 K CB 1.197 33.644 32.500 -0.088 0.000 0.888 30 K HN 0.016 nan 8.250 nan 0.000 0.546 31 S N 0.666 116.209 115.700 -0.260 0.000 2.466 31 S HA 0.205 4.675 4.470 -0.000 0.000 0.286 31 S C 1.104 175.521 174.600 -0.305 0.000 1.221 31 S CA 0.954 58.946 58.200 -0.348 0.000 1.091 31 S CB -0.060 62.999 63.200 -0.236 0.000 0.956 31 S HN 0.641 nan 8.310 nan 0.000 0.501 32 G N 3.992 112.622 108.800 -0.282 0.000 2.162 32 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 32 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 32 G C 0.195 174.987 174.900 -0.181 0.000 0.976 32 G CA 0.438 45.415 45.100 -0.205 0.000 0.655 32 G HN 1.161 nan 8.290 nan 0.000 0.533 33 I N -0.657 119.797 120.570 -0.192 0.000 2.834 33 I HA 0.785 4.955 4.170 -0.000 0.000 0.305 33 I C 0.766 176.796 176.117 -0.145 0.000 1.008 33 I CA -0.303 60.890 61.300 -0.178 0.000 1.273 33 I CB 1.274 39.160 38.000 -0.190 0.000 1.432 33 I HN 0.215 nan 8.210 nan 0.000 0.557 34 T N 0.788 115.253 114.554 -0.149 0.000 2.909 34 T HA 0.495 4.845 4.350 -0.000 0.000 0.286 34 T C -0.449 174.182 174.700 -0.115 0.000 1.002 34 T CA -0.610 61.417 62.100 -0.120 0.000 1.074 34 T CB 1.542 70.339 68.868 -0.118 0.000 0.984 34 T HN 0.863 nan 8.240 nan 0.000 0.495 35 E N 1.462 121.613 120.200 -0.081 0.000 2.321 35 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 35 E C -1.553 175.022 176.600 -0.042 0.000 0.902 35 E CA -0.883 55.478 56.400 -0.065 0.000 0.758 35 E CB 2.580 32.246 29.700 -0.058 0.000 1.213 35 E HN 0.539 nan 8.360 nan 0.000 0.426 36 V N 3.123 123.018 119.914 -0.032 0.000 2.546 36 V HA 0.087 4.207 4.120 -0.000 0.000 0.284 36 V C -0.168 175.922 176.094 -0.007 0.000 1.050 36 V CA -0.274 62.018 62.300 -0.013 0.000 0.981 36 V CB 1.509 33.329 31.823 -0.005 0.000 0.990 36 V HN 0.677 nan 8.190 nan 0.000 0.474 37 D N 4.250 124.650 120.400 -0.000 0.000 2.343 37 D HA 0.194 4.834 4.640 -0.000 0.000 0.255 37 D C 0.859 177.163 176.300 0.007 0.000 1.187 37 D CA 0.000 54.001 54.000 0.001 0.000 0.875 37 D CB 0.717 41.518 40.800 0.002 0.000 1.136 37 D HN 0.312 nan 8.370 nan 0.000 0.469 38 R N 1.923 122.422 120.500 -0.000 0.000 2.373 38 R HA 0.037 4.377 4.340 -0.000 0.000 0.221 38 R C 1.734 178.022 176.300 -0.020 0.000 0.893 38 R CA 0.450 56.548 56.100 -0.004 0.000 1.049 38 R CB -0.459 29.839 30.300 -0.004 0.000 1.119 38 R HN 0.579 nan 8.270 nan 0.000 0.535 39 T N -0.138 114.405 114.554 -0.018 0.000 2.685 39 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 39 T C 1.649 176.325 174.700 -0.040 0.000 1.034 39 T CA 1.100 63.185 62.100 -0.025 0.000 1.149 39 T CB -0.016 68.842 68.868 -0.015 0.000 0.860 39 T HN 0.097 nan 8.240 nan 0.000 0.449 40 E N 1.563 121.746 120.200 -0.028 0.000 2.038 40 E HA -0.084 4.265 4.350 -0.000 0.000 0.195 40 E C 2.686 179.204 176.600 -0.137 0.000 1.000 40 E CA 1.509 57.891 56.400 -0.029 0.000 0.803 40 E CB -0.514 29.205 29.700 0.031 0.000 0.750 40 E HN 0.671 nan 8.360 nan 0.000 0.448 41 A N 1.269 123.999 122.820 -0.150 0.000 1.897 41 A HA -0.142 4.177 4.320 -0.000 0.000 0.215 41 A C 2.064 179.444 177.584 -0.339 0.000 1.181 41 A CA 1.250 53.075 52.037 -0.354 0.000 0.620 41 A CB -0.274 18.686 19.000 -0.067 0.000 0.821 41 A HN 0.081 nan 8.150 nan 0.000 0.443 42 K N -0.244 120.058 120.400 -0.162 0.000 2.063 42 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 42 K C 1.943 178.470 176.600 -0.122 0.000 1.048 42 K CA 1.806 58.027 56.287 -0.111 0.000 0.928 42 K CB -0.165 32.298 32.500 -0.061 0.000 0.713 42 K HN 0.620 nan 8.250 nan 0.000 0.442 43 E N -0.642 119.478 120.200 -0.132 0.000 2.107 43 E HA -0.104 4.245 4.350 -0.000 0.000 0.191 43 E C 2.077 178.607 176.600 -0.116 0.000 0.982 43 E CA 0.848 57.189 56.400 -0.099 0.000 0.809 43 E CB -0.021 29.637 29.700 -0.069 0.000 0.756 43 E HN 0.432 nan 8.360 nan 0.000 0.459 44 G N 0.968 109.628 108.800 -0.234 0.000 2.422 44 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.218 44 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.218 44 G C 1.548 176.392 174.900 -0.094 0.000 1.140 44 G CA 0.287 45.277 45.100 -0.184 0.000 0.775 44 G HN 0.071 nan 8.290 nan 0.000 0.545 45 L N -0.209 120.928 121.223 -0.143 0.000 2.072 45 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 45 L C 2.894 179.743 176.870 -0.036 0.000 1.079 45 L CA 0.934 55.739 54.840 -0.057 0.000 0.752 45 L CB -0.244 41.780 42.059 -0.058 0.000 0.906 45 L HN 0.103 nan 8.230 nan 0.000 0.436 46 K N -0.001 120.373 120.400 -0.044 0.000 2.097 46 K HA -0.189 4.130 4.320 -0.000 0.000 0.206 46 K C 2.246 178.834 176.600 -0.019 0.000 1.049 46 K CA 1.130 57.401 56.287 -0.027 0.000 0.933 46 K CB -0.149 32.333 32.500 -0.029 0.000 0.717 46 K HN 0.152 nan 8.250 nan 0.000 0.442 47 R N -0.199 120.289 120.500 -0.019 0.000 2.189 47 R HA -0.118 4.222 4.340 -0.000 0.000 0.223 47 R C 0.892 177.192 176.300 0.000 0.000 1.092 47 R CA 1.277 57.373 56.100 -0.006 0.000 0.989 47 R CB 0.096 30.397 30.300 0.002 0.000 0.876 47 R HN 0.448 nan 8.270 nan 0.000 0.457 48 G N 0.072 108.872 108.800 0.000 0.000 2.168 48 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.197 48 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.197 48 G C -0.551 174.351 174.900 0.004 0.000 0.997 48 G CA -0.071 45.027 45.100 -0.002 0.000 0.658 48 G HN 0.431 nan 8.290 nan 0.000 0.513 49 E N 0.527 120.749 120.200 0.038 0.000 2.383 49 E HA 0.454 4.804 4.350 -0.000 0.000 0.264 49 E C 1.287 177.912 176.600 0.042 0.000 1.050 49 E CA 0.570 57.008 56.400 0.062 0.000 0.896 49 E CB 0.601 30.398 29.700 0.161 0.000 0.982 49 E HN 0.381 nan 8.360 nan 0.000 0.424 50 T N -2.361 112.177 114.554 -0.025 0.000 3.091 50 T HA 0.084 4.434 4.350 -0.000 0.000 0.277 50 T C 0.329 174.940 174.700 -0.148 0.000 0.996 50 T CA -0.446 61.593 62.100 -0.101 0.000 0.897 50 T CB 0.082 68.847 68.868 -0.172 0.000 1.109 50 T HN 0.484 nan 8.240 nan 0.000 0.534 51 T N -0.864 113.615 114.554 -0.125 0.000 2.924 51 T HA 0.538 4.887 4.350 -0.000 0.000 0.291 51 T C 0.281 174.830 174.700 -0.251 0.000 1.045 51 T CA -0.478 61.481 62.100 -0.236 0.000 1.015 51 T CB 1.701 70.378 68.868 -0.318 0.000 1.103 51 T HN 0.210 nan 8.240 nan 0.000 0.496 52 H N -1.115 117.855 119.070 -0.168 0.000 4.923 52 H HA -0.178 4.378 4.556 -0.000 0.000 0.073 52 H C 0.191 175.414 175.328 -0.176 0.000 0.574 52 H CA 2.185 58.101 56.048 -0.219 0.000 1.046 52 H CB -1.768 27.777 29.762 -0.362 0.000 0.465 52 H HN 0.801 nan 8.280 nan 0.000 0.757 53 H N 1.323 120.460 119.070 0.111 0.000 2.652 53 H HA 0.547 5.103 4.556 -0.000 0.000 0.349 53 H C 0.808 176.164 175.328 0.047 0.000 1.099 53 H CA 0.546 56.634 56.048 0.068 0.000 1.417 53 H CB 0.615 30.400 29.762 0.039 0.000 1.457 53 H HN 0.499 nan 8.280 nan 0.000 0.568 54 A N 3.060 126.003 122.820 0.205 0.000 2.401 54 A HA 0.176 4.496 4.320 -0.000 0.000 0.259 54 A C 1.394 179.058 177.584 0.134 0.000 1.103 54 A CA -0.555 51.581 52.037 0.165 0.000 0.789 54 A CB 0.437 19.537 19.000 0.166 0.000 1.035 54 A HN 0.620 nan 8.150 nan 0.000 0.491 55 V N 2.071 122.064 119.914 0.132 0.000 2.515 55 V HA -0.064 4.055 4.120 -0.000 0.000 0.250 55 V C 1.293 177.445 176.094 0.097 0.000 1.058 55 V CA 2.307 64.672 62.300 0.110 0.000 1.064 55 V CB -0.599 31.319 31.823 0.159 0.000 0.675 55 V HN 1.125 nan 8.190 nan 0.000 0.461 56 S N -1.796 113.971 115.700 0.113 0.000 2.752 56 S HA 0.424 4.894 4.470 -0.000 0.000 0.284 56 S C 0.335 174.987 174.600 0.087 0.000 1.189 56 S CA -0.866 57.383 58.200 0.083 0.000 0.835 56 S CB 1.302 64.544 63.200 0.070 0.000 1.192 56 S HN 0.166 nan 8.310 nan 0.000 0.506 57 R N 0.141 120.680 120.500 0.064 0.000 2.280 57 R HA 0.103 4.443 4.340 -0.000 0.000 0.207 57 R C 2.057 178.410 176.300 0.088 0.000 1.043 57 R CA 0.952 57.086 56.100 0.057 0.000 1.006 57 R CB -0.821 29.499 30.300 0.032 0.000 0.885 57 R HN 0.783 nan 8.270 nan 0.000 0.467 58 G N 0.677 109.556 108.800 0.132 0.000 2.432 58 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.219 58 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.219 58 G C 1.407 176.517 174.900 0.350 0.000 1.135 58 G CA 0.543 45.802 45.100 0.265 0.000 0.767 58 G HN 0.204 nan 8.290 nan 0.000 0.550 59 S N 0.894 116.725 115.700 0.218 0.000 2.370 59 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 59 S C 2.733 177.229 174.600 -0.174 0.000 1.033 59 S CA 1.253 59.502 58.200 0.081 0.000 1.011 59 S CB -0.309 63.002 63.200 0.184 0.000 0.852 59 S HN 0.576 nan 8.310 nan 0.000 0.457 60 A N 0.904 123.689 122.820 -0.059 0.000 2.014 60 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 60 A C 1.985 179.487 177.584 -0.138 0.000 1.163 60 A CA 1.204 53.183 52.037 -0.097 0.000 0.652 60 A CB -0.300 18.685 19.000 -0.025 0.000 0.808 60 A HN 0.421 nan 8.150 nan 0.000 0.449 61 K N -0.457 119.889 120.400 -0.090 0.000 2.062 61 K HA 0.057 4.376 4.320 -0.000 0.000 0.205 61 K C 1.879 178.296 176.600 -0.304 0.000 1.051 61 K CA 0.895 57.098 56.287 -0.140 0.000 0.941 61 K CB -0.200 32.330 32.500 0.051 0.000 0.719 61 K HN 0.472 nan 8.250 nan 0.000 0.440 62 L N 1.006 122.014 121.223 -0.359 0.000 2.056 62 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 62 L C 2.654 179.225 176.870 -0.498 0.000 1.078 62 L CA 1.413 55.890 54.840 -0.605 0.000 0.749 62 L CB -0.328 41.146 42.059 -0.975 0.000 0.901 62 L HN 0.406 nan 8.230 nan 0.000 0.433 63 Q N -0.711 118.682 119.800 -0.679 0.000 2.112 63 Q HA -0.322 4.018 4.340 -0.000 0.000 0.206 63 Q C 2.048 177.939 176.000 -0.182 0.000 0.987 63 Q CA 2.569 58.109 55.803 -0.439 0.000 0.858 63 Q CB -0.479 28.052 28.738 -0.345 0.000 0.905 63 Q HN 0.592 nan 8.270 nan 0.000 0.420 64 W N -0.033 121.031 121.300 -0.393 0.000 2.325 64 W HA -0.245 4.414 4.660 -0.000 0.000 0.299 64 W C 1.362 177.676 176.519 -0.343 0.000 1.215 64 W CA 1.758 58.867 57.345 -0.394 0.000 1.244 64 W CB -0.267 28.869 29.460 -0.541 0.000 1.140 64 W HN 0.242 nan 8.180 nan 0.000 0.523 65 F N -0.800 119.142 119.950 -0.014 0.000 2.128 65 F HA -0.139 4.388 4.527 -0.000 0.000 0.295 65 F C 2.295 177.974 175.800 -0.201 0.000 1.100 65 F CA 1.355 59.276 58.000 -0.131 0.000 1.260 65 F CB -1.502 37.428 39.000 -0.117 0.000 1.009 65 F HN -0.337 nan 8.300 nan 0.000 0.476 66 V N 0.227 120.156 119.914 0.024 0.000 2.287 66 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 66 V C 2.170 178.234 176.094 -0.050 0.000 1.053 66 V CA 2.038 64.344 62.300 0.010 0.000 1.027 66 V CB -0.772 31.125 31.823 0.122 0.000 0.646 66 V HN 0.316 nan 8.190 nan 0.000 0.447 67 E N -0.212 119.928 120.200 -0.100 0.000 2.187 67 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 67 E C 2.129 178.609 176.600 -0.200 0.000 1.004 67 E CA 1.252 57.562 56.400 -0.149 0.000 0.813 67 E CB -0.145 29.427 29.700 -0.213 0.000 0.736 67 E HN 0.520 nan 8.360 nan 0.000 0.468 68 R N 0.001 120.346 120.500 -0.257 0.000 2.393 68 R HA 0.116 4.456 4.340 -0.000 0.000 0.244 68 R C -0.002 176.209 176.300 -0.148 0.000 0.920 68 R CA -0.069 55.877 56.100 -0.256 0.000 1.076 68 R CB 0.418 30.465 30.300 -0.423 0.000 1.119 68 R HN 0.056 nan 8.270 nan 0.000 0.524 69 N N -0.181 118.453 118.700 -0.109 0.000 2.741 69 N HA -0.237 4.502 4.740 -0.000 0.000 0.251 69 N C 0.458 175.915 175.510 -0.088 0.000 1.112 69 N CA 1.278 54.277 53.050 -0.085 0.000 0.750 69 N CB -1.047 37.394 38.487 -0.077 0.000 1.119 69 N HN 0.345 nan 8.380 nan 0.000 0.561 70 M N -0.677 118.876 119.600 -0.078 0.000 2.193 70 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 70 M C 0.663 176.861 176.300 -0.169 0.000 1.071 70 M CA 1.208 56.452 55.300 -0.092 0.000 1.140 70 M CB 0.321 32.912 32.600 -0.014 0.000 1.369 70 M HN -0.054 nan 8.290 nan 0.000 0.423 71 V N 0.683 120.513 119.914 -0.140 0.000 2.555 71 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 71 V C -0.516 175.512 176.094 -0.110 0.000 1.038 71 V CA -0.731 61.464 62.300 -0.175 0.000 0.887 71 V CB 2.036 33.748 31.823 -0.184 0.000 0.991 71 V HN 0.121 nan 8.190 nan 0.000 0.434 72 I N 5.128 125.629 120.570 -0.115 0.000 2.502 72 I HA 0.354 4.524 4.170 -0.000 0.000 0.276 72 I C -2.575 173.503 176.117 -0.065 0.000 1.057 72 I CA -1.746 59.509 61.300 -0.076 0.000 1.163 72 I CB 1.823 39.778 38.000 -0.074 0.000 1.288 72 I HN 0.425 nan 8.210 nan 0.000 0.479 73 P HA 0.144 nan 4.420 nan 0.000 0.266 73 P C -0.845 176.435 177.300 -0.033 0.000 1.215 73 P CA 0.195 63.274 63.100 -0.035 0.000 0.763 73 P CB 0.492 32.181 31.700 -0.019 0.000 0.806 74 E N 1.485 121.670 120.200 -0.026 0.000 2.359 74 E HA 0.540 4.890 4.350 -0.000 0.000 0.266 74 E C 1.000 177.592 176.600 -0.013 0.000 0.920 74 E CA -1.020 55.367 56.400 -0.022 0.000 0.788 74 E CB 1.046 30.733 29.700 -0.022 0.000 1.279 74 E HN 0.391 nan 8.360 nan 0.000 0.438 75 G N 1.806 110.597 108.800 -0.015 0.000 2.686 75 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.359 75 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.359 75 G C 0.254 175.152 174.900 -0.004 0.000 1.222 75 G CA 1.013 46.107 45.100 -0.011 0.000 0.956 75 G HN 0.554 nan 8.290 nan 0.000 0.565 76 R N 0.080 120.587 120.500 0.012 0.000 2.220 76 R HA 0.460 4.800 4.340 -0.000 0.000 0.340 76 R C -0.492 175.833 176.300 0.042 0.000 1.076 76 R CA -0.429 55.688 56.100 0.027 0.000 0.920 76 R CB 0.356 30.682 30.300 0.044 0.000 1.062 76 R HN 0.293 nan 8.270 nan 0.000 0.469 77 V N 7.207 127.140 119.914 0.033 0.000 2.383 77 V HA 0.310 4.430 4.120 -0.000 0.000 0.275 77 V C 0.407 176.537 176.094 0.060 0.000 1.036 77 V CA -0.492 61.832 62.300 0.041 0.000 0.889 77 V CB 1.332 33.171 31.823 0.026 0.000 0.985 77 V HN 0.700 nan 8.190 nan 0.000 0.459 78 I N 4.030 124.645 120.570 0.076 0.000 2.378 78 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 78 I C -0.734 175.401 176.117 0.030 0.000 0.992 78 I CA -0.286 61.063 61.300 0.081 0.000 1.154 78 I CB 1.880 39.950 38.000 0.115 0.000 1.315 78 I HN 0.575 nan 8.210 nan 0.000 0.448 79 D N 8.051 128.484 120.400 0.054 0.000 2.464 79 D HA 0.338 4.978 4.640 -0.000 0.000 0.243 79 D C -0.717 175.594 176.300 0.019 0.000 1.104 79 D CA -0.319 53.722 54.000 0.069 0.000 0.883 79 D CB 0.754 41.624 40.800 0.117 0.000 1.050 79 D HN 0.292 nan 8.370 nan 0.000 0.524 80 L N 3.112 124.284 121.223 -0.086 0.000 2.360 80 L HA 0.463 4.803 4.340 -0.000 0.000 0.276 80 L C 1.407 178.204 176.870 -0.121 0.000 1.121 80 L CA -0.333 54.411 54.840 -0.159 0.000 0.845 80 L CB 1.036 42.879 42.059 -0.359 0.000 1.143 80 L HN 0.737 nan 8.230 nan 0.000 0.452 81 G N 2.254 110.999 108.800 -0.091 0.000 2.326 81 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.286 81 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.286 81 G C 0.753 175.584 174.900 -0.116 0.000 1.096 81 G CA 0.089 45.131 45.100 -0.096 0.000 1.003 81 G HN 1.002 nan 8.290 nan 0.000 0.503 82 C N -0.865 118.392 119.300 -0.071 0.000 2.448 82 C HA 0.505 4.965 4.460 -0.000 0.000 0.280 82 C C 2.704 177.648 174.990 -0.076 0.000 1.398 82 C CA 0.748 59.718 59.018 -0.079 0.000 1.774 82 C CB -1.165 26.543 27.740 -0.053 0.000 1.888 82 C HN 2.483 nan 8.230 nan 0.000 0.519 83 G N 1.353 110.125 108.800 -0.047 0.000 2.622 83 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.307 83 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.307 83 G C 0.977 175.886 174.900 0.015 0.000 1.226 83 G CA 0.947 46.038 45.100 -0.015 0.000 0.997 83 G HN 0.514 nan 8.290 nan 0.000 0.551 84 R N 1.168 121.689 120.500 0.034 0.000 2.152 84 R HA 0.271 4.611 4.340 -0.000 0.000 0.232 84 R C 2.198 178.584 176.300 0.143 0.000 1.117 84 R CA 2.246 58.395 56.100 0.081 0.000 0.981 84 R CB -0.350 29.999 30.300 0.081 0.000 0.870 84 R HN 1.974 nan 8.270 nan 0.000 0.451 85 G N -2.595 106.273 108.800 0.112 0.000 2.198 85 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.156 85 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.156 85 G C 0.811 175.847 174.900 0.226 0.000 1.012 85 G CA -0.049 45.113 45.100 0.104 0.000 0.692 85 G HN 0.442 nan 8.290 nan 0.000 0.492 86 G N 0.310 109.250 108.800 0.233 0.000 2.529 86 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 86 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 86 G C 1.460 176.634 174.900 0.456 0.000 1.177 86 G CA 1.843 47.133 45.100 0.316 0.000 0.773 86 G HN 0.404 nan 8.290 nan 0.000 0.573 87 W N 1.196 122.564 121.300 0.113 0.000 2.418 87 W HA 0.150 4.810 4.660 -0.000 0.000 0.292 87 W C 3.015 179.609 176.519 0.125 0.000 1.213 87 W CA 0.764 58.180 57.345 0.119 0.000 1.283 87 W CB -0.864 28.644 29.460 0.079 0.000 1.119 87 W HN 0.189 nan 8.180 nan 0.000 0.542 88 S N -0.670 115.181 115.700 0.252 0.000 2.355 88 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 88 S C 1.618 176.230 174.600 0.019 0.000 1.031 88 S CA 1.349 59.569 58.200 0.034 0.000 0.993 88 S CB -0.773 62.315 63.200 -0.188 0.000 0.859 88 S HN 0.183 nan 8.310 nan 0.000 0.453 89 Y N 0.092 120.503 120.300 0.186 0.000 2.314 89 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 89 Y C 2.174 178.177 175.900 0.173 0.000 1.129 89 Y CA 0.387 58.584 58.100 0.161 0.000 1.201 89 Y CB -0.798 37.759 38.460 0.162 0.000 0.999 89 Y HN 0.360 nan 8.280 nan 0.000 0.541 90 Y N -0.561 119.888 120.300 0.248 0.000 2.114 90 Y HA -0.300 4.249 4.550 -0.000 0.000 0.284 90 Y C 2.455 178.418 175.900 0.104 0.000 1.143 90 Y CA 1.665 59.861 58.100 0.161 0.000 1.135 90 Y CB -0.742 37.792 38.460 0.123 0.000 0.980 90 Y HN 0.090 nan 8.280 nan 0.000 0.499 91 C N 0.668 120.024 119.300 0.094 0.000 2.413 91 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 91 C C 3.036 177.983 174.990 -0.072 0.000 1.265 91 C CA 1.078 60.079 59.018 -0.029 0.000 1.752 91 C CB -1.866 25.907 27.740 0.055 0.000 1.998 91 C HN 0.752 nan 8.230 nan 0.000 0.489 92 A N 0.561 123.371 122.820 -0.017 0.000 1.986 92 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 92 A C 2.251 179.773 177.584 -0.104 0.000 1.171 92 A CA 2.073 54.083 52.037 -0.046 0.000 0.640 92 A CB -0.915 18.103 19.000 0.031 0.000 0.811 92 A HN 0.610 nan 8.150 nan 0.000 0.451 93 G N -1.288 107.478 108.800 -0.057 0.000 2.985 93 G HA2 0.382 4.342 3.960 -0.000 0.000 0.209 93 G HA3 0.382 4.342 3.960 -0.000 0.000 0.209 93 G C 0.398 175.315 174.900 0.028 0.000 1.165 93 G CA -0.311 44.832 45.100 0.071 0.000 0.776 93 G HN 0.384 nan 8.290 nan 0.000 0.541 94 L N 0.436 121.600 121.223 -0.099 0.000 2.350 94 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 94 L C 1.444 178.290 176.870 -0.040 0.000 1.099 94 L CA -0.709 54.073 54.840 -0.097 0.000 0.808 94 L CB 1.514 43.487 42.059 -0.144 0.000 1.149 94 L HN 0.017 nan 8.230 nan 0.000 0.442 95 K N 1.787 122.175 120.400 -0.020 0.000 2.074 95 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 95 K C 1.402 177.988 176.600 -0.023 0.000 1.048 95 K CA 1.522 57.805 56.287 -0.007 0.000 0.926 95 K CB 0.011 32.506 32.500 -0.007 0.000 0.713 95 K HN 0.508 nan 8.250 nan 0.000 0.444 96 K N 0.685 121.067 120.400 -0.031 0.000 2.361 96 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 96 K C 0.510 177.089 176.600 -0.034 0.000 1.039 96 K CA 0.200 56.469 56.287 -0.031 0.000 1.001 96 K CB 0.323 32.805 32.500 -0.030 0.000 0.795 96 K HN -0.077 nan 8.250 nan 0.000 0.495 97 V N 2.692 122.580 119.914 -0.043 0.000 2.572 97 V HA -0.043 4.076 4.120 -0.000 0.000 0.291 97 V C 1.611 177.672 176.094 -0.054 0.000 1.039 97 V CA 0.525 62.798 62.300 -0.045 0.000 1.055 97 V CB 1.190 32.981 31.823 -0.053 0.000 0.969 97 V HN 0.412 nan 8.190 nan 0.000 0.482 98 T N 0.671 115.197 114.554 -0.047 0.000 3.026 98 T HA 0.229 4.579 4.350 -0.000 0.000 0.245 98 T C 0.291 174.954 174.700 -0.062 0.000 1.004 98 T CA 0.193 62.260 62.100 -0.055 0.000 1.069 98 T CB 0.237 69.081 68.868 -0.040 0.000 1.005 98 T HN 0.789 nan 8.240 nan 0.000 0.472 99 E N 0.318 120.491 120.200 -0.045 0.000 2.366 99 E HA 0.627 4.977 4.350 -0.000 0.000 0.278 99 E C -1.979 174.601 176.600 -0.032 0.000 0.923 99 E CA -1.201 55.172 56.400 -0.046 0.000 0.761 99 E CB 2.376 32.057 29.700 -0.031 0.000 1.231 99 E HN 0.028 nan 8.360 nan 0.000 0.443 100 V N 2.059 121.946 119.914 -0.046 0.000 2.540 100 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 100 V C -0.566 175.489 176.094 -0.065 0.000 1.035 100 V CA -0.882 61.392 62.300 -0.043 0.000 0.873 100 V CB 1.602 33.388 31.823 -0.060 0.000 0.992 100 V HN 0.594 nan 8.190 nan 0.000 0.428 101 R N 3.230 123.700 120.500 -0.049 0.000 2.388 101 R HA 0.573 4.913 4.340 -0.000 0.000 0.314 101 R C 0.064 176.248 176.300 -0.193 0.000 0.959 101 R CA -0.347 55.672 56.100 -0.134 0.000 0.851 101 R CB 1.961 32.249 30.300 -0.021 0.000 1.168 101 R HN 0.861 nan 8.270 nan 0.000 0.472 102 G N 2.095 110.704 108.800 -0.318 0.000 2.371 102 G HA2 0.563 4.522 3.960 -0.000 0.000 0.326 102 G HA3 0.563 4.522 3.960 -0.000 0.000 0.326 102 G C -1.216 173.402 174.900 -0.469 0.000 1.127 102 G CA -0.237 44.712 45.100 -0.253 0.000 0.885 102 G HN 0.378 nan 8.290 nan 0.000 0.477 103 Y N -0.102 120.162 120.300 -0.059 0.000 2.406 103 Y HA 0.650 5.199 4.550 -0.000 0.000 0.340 103 Y C 0.496 176.359 175.900 -0.062 0.000 0.975 103 Y CA -0.650 57.420 58.100 -0.050 0.000 1.056 103 Y CB 3.025 41.452 38.460 -0.055 0.000 1.210 103 Y HN 0.650 nan 8.280 nan 0.000 0.448 104 T N 1.301 115.912 114.554 0.094 0.000 2.864 104 T HA 0.254 4.604 4.350 -0.000 0.000 0.299 104 T C 0.586 175.309 174.700 0.039 0.000 1.166 104 T CA -0.685 61.438 62.100 0.039 0.000 1.007 104 T CB 1.928 70.802 68.868 0.010 0.000 1.219 104 T HN 0.747 nan 8.240 nan 0.000 0.506 105 K N 0.976 121.382 120.400 0.009 0.000 2.007 105 K HA 0.228 4.548 4.320 -0.000 0.000 0.206 105 K C 1.200 177.792 176.600 -0.013 0.000 1.047 105 K CA 1.499 57.772 56.287 -0.022 0.000 0.937 105 K CB -0.865 31.570 32.500 -0.109 0.000 0.718 105 K HN 0.968 nan 8.250 nan 0.000 0.438 106 G N -0.322 108.488 108.800 0.017 0.000 2.601 106 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.252 106 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.252 106 G C 0.240 175.180 174.900 0.067 0.000 1.294 106 G CA -0.135 45.000 45.100 0.057 0.000 0.912 106 G HN 0.939 nan 8.290 nan 0.000 0.574 107 G N -1.966 106.879 108.800 0.076 0.000 2.781 107 G HA2 0.292 4.251 3.960 -0.000 0.000 0.683 107 G HA3 0.292 4.251 3.960 -0.000 0.000 0.683 107 G C -2.141 172.842 174.900 0.138 0.000 1.390 107 G CA 0.297 45.450 45.100 0.090 0.000 0.850 107 G HN 1.314 nan 8.290 nan 0.000 0.557 108 P HA 0.357 nan 4.420 nan 0.000 0.264 108 P C 1.158 178.515 177.300 0.095 0.000 1.183 108 P CA 2.092 65.244 63.100 0.088 0.000 0.763 108 P CB 0.591 32.329 31.700 0.063 0.000 0.807 109 G N 1.058 109.861 108.800 0.004 0.000 2.189 109 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.267 109 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.267 109 G C 0.101 174.813 174.900 -0.313 0.000 0.975 109 G CA -0.120 44.900 45.100 -0.134 0.000 0.644 109 G HN 0.708 nan 8.290 nan 0.000 0.537 110 H N -0.070 119.011 119.070 0.020 0.000 2.572 110 H HA 0.486 5.042 4.556 -0.000 0.000 0.359 110 H C -0.251 175.088 175.328 0.018 0.000 1.134 110 H CA -0.879 55.181 56.048 0.020 0.000 1.187 110 H CB 1.794 31.571 29.762 0.025 0.000 1.597 110 H HN 0.213 nan 8.280 nan 0.000 0.524 111 E N 1.730 122.004 120.200 0.124 0.000 2.415 111 E HA -0.010 4.340 4.350 -0.000 0.000 0.260 111 E C -0.475 176.167 176.600 0.070 0.000 1.016 111 E CA 0.285 56.728 56.400 0.071 0.000 0.924 111 E CB 0.430 30.159 29.700 0.049 0.000 0.961 111 E HN 0.388 nan 8.360 nan 0.000 0.459 112 E N 4.382 124.616 120.200 0.058 0.000 2.231 112 E HA 0.316 4.666 4.350 -0.000 0.000 0.277 112 E C -2.371 174.261 176.600 0.052 0.000 0.999 112 E CA -2.335 54.096 56.400 0.052 0.000 0.827 112 E CB 0.967 30.695 29.700 0.048 0.000 1.101 112 E HN 0.285 nan 8.360 nan 0.000 0.393 113 P HA -0.033 nan 4.420 nan 0.000 0.265 113 P C -1.076 176.279 177.300 0.092 0.000 1.187 113 P CA 0.049 63.189 63.100 0.067 0.000 0.766 113 P CB 0.507 32.231 31.700 0.039 0.000 0.820 114 V N 6.196 126.199 119.914 0.147 0.000 2.384 114 V HA 0.299 4.419 4.120 -0.000 0.000 0.287 114 V C -2.114 174.083 176.094 0.171 0.000 1.020 114 V CA -1.938 60.437 62.300 0.126 0.000 0.850 114 V CB 1.432 33.313 31.823 0.096 0.000 0.987 114 V HN 0.499 nan 8.190 nan 0.000 0.436 115 P HA 0.320 nan 4.420 nan 0.000 0.271 115 P C -0.559 176.696 177.300 -0.075 0.000 1.233 115 P CA 0.087 63.226 63.100 0.064 0.000 0.764 115 P CB 0.349 32.051 31.700 0.003 0.000 0.825 116 M N 1.528 121.030 119.600 -0.165 0.000 2.658 116 M HA 0.306 4.786 4.480 -0.000 0.000 0.295 116 M C 0.198 176.252 176.300 -0.409 0.000 1.248 116 M CA -0.560 54.498 55.300 -0.403 0.000 0.843 116 M CB 2.065 34.148 32.600 -0.862 0.000 1.749 116 M HN 0.269 nan 8.290 nan 0.000 0.464 117 S N -1.359 114.074 115.700 -0.445 0.000 2.751 117 S HA 0.250 4.720 4.470 -0.000 0.000 0.247 117 S C 0.237 174.746 174.600 -0.153 0.000 1.103 117 S CA -0.566 57.259 58.200 -0.624 0.000 1.090 117 S CB -0.710 62.010 63.200 -0.799 0.000 0.928 117 S HN 0.765 nan 8.310 nan 0.000 0.502 118 T N -0.541 113.973 114.554 -0.065 0.000 2.748 118 T HA 0.279 4.629 4.350 -0.000 0.000 0.304 118 T C -0.017 174.837 174.700 0.257 0.000 1.041 118 T CA -0.581 61.544 62.100 0.040 0.000 1.033 118 T CB 0.001 68.867 68.868 -0.004 0.000 0.995 118 T HN 0.397 nan 8.240 nan 0.000 0.536 119 Y N 0.914 121.260 120.300 0.077 0.000 2.804 119 Y HA 0.286 4.836 4.550 -0.000 0.000 0.338 119 Y C 1.476 177.427 175.900 0.084 0.000 1.252 119 Y CA 1.159 59.304 58.100 0.075 0.000 1.576 119 Y CB -0.669 37.797 38.460 0.010 0.000 1.223 119 Y HN 1.199 nan 8.280 nan 0.000 0.536 120 G N 5.678 114.227 108.800 -0.417 0.000 2.157 120 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.239 120 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.239 120 G C 0.852 175.635 174.900 -0.195 0.000 0.982 120 G CA 0.204 45.031 45.100 -0.455 0.000 0.650 120 G HN 0.998 nan 8.290 nan 0.000 0.527 121 W N 1.836 123.120 121.300 -0.025 0.000 2.341 121 W HA -0.228 4.432 4.660 -0.000 0.000 0.283 121 W C 1.466 178.009 176.519 0.040 0.000 1.215 121 W CA 1.378 58.780 57.345 0.095 0.000 1.211 121 W CB -1.093 28.420 29.460 0.087 0.000 1.131 121 W HN 0.649 nan 8.180 nan 0.000 0.552 122 N N 2.275 120.431 118.700 -0.907 0.000 2.512 122 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 122 N C 1.675 176.957 175.510 -0.381 0.000 1.073 122 N CA 1.443 53.950 53.050 -0.906 0.000 0.911 122 N CB -0.756 36.978 38.487 -1.255 0.000 0.964 122 N HN 0.429 nan 8.380 nan 0.000 0.447 123 I N -2.974 117.433 120.570 -0.271 0.000 3.928 123 I HA 0.327 4.497 4.170 -0.000 0.000 0.335 123 I C -0.551 175.507 176.117 -0.100 0.000 1.325 123 I CA -0.573 60.626 61.300 -0.168 0.000 1.107 123 I CB 0.230 38.129 38.000 -0.169 0.000 1.014 123 I HN -0.145 nan 8.210 nan 0.000 0.400 124 V N 2.056 121.934 119.914 -0.061 0.000 2.435 124 V HA 0.417 4.537 4.120 -0.000 0.000 0.290 124 V C -0.096 175.975 176.094 -0.039 0.000 1.030 124 V CA -0.476 61.788 62.300 -0.059 0.000 0.881 124 V CB 1.584 33.365 31.823 -0.071 0.000 0.983 124 V HN 0.242 nan 8.190 nan 0.000 0.445 125 K N 5.606 125.952 120.400 -0.089 0.000 2.545 125 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 125 K C -1.524 174.974 176.600 -0.170 0.000 0.948 125 K CA -0.520 55.714 56.287 -0.089 0.000 0.827 125 K CB 2.023 34.475 32.500 -0.081 0.000 1.128 125 K HN 0.507 nan 8.250 nan 0.000 0.429 126 L N 4.981 126.121 121.223 -0.139 0.000 2.280 126 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 126 L C -0.138 176.652 176.870 -0.135 0.000 1.023 126 L CA -0.837 53.900 54.840 -0.173 0.000 0.819 126 L CB 0.900 42.884 42.059 -0.125 0.000 1.212 126 L HN 0.420 nan 8.230 nan 0.000 0.420 127 M N 1.306 120.785 119.600 -0.200 0.000 2.268 127 M HA 0.503 4.983 4.480 -0.000 0.000 0.344 127 M C -0.393 175.893 176.300 -0.022 0.000 1.106 127 M CA -0.190 55.056 55.300 -0.090 0.000 1.010 127 M CB 1.309 33.873 32.600 -0.060 0.000 1.649 127 M HN 0.421 nan 8.290 nan 0.000 0.443 128 S N 1.547 117.255 115.700 0.013 0.000 2.730 128 S HA 0.774 5.243 4.470 -0.000 0.000 0.284 128 S C 0.978 175.609 174.600 0.051 0.000 1.153 128 S CA 0.763 58.983 58.200 0.034 0.000 0.995 128 S CB 0.861 64.079 63.200 0.030 0.000 1.058 128 S HN 1.400 nan 8.310 nan 0.000 0.552 129 G N 1.340 110.168 108.800 0.046 0.000 2.246 129 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.273 129 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.273 129 G C -0.406 174.531 174.900 0.061 0.000 1.055 129 G CA 0.489 45.615 45.100 0.043 0.000 0.851 129 G HN 0.576 nan 8.290 nan 0.000 0.500 130 K N 0.458 120.907 120.400 0.080 0.000 2.616 130 K HA 0.404 4.723 4.320 -0.000 0.000 0.241 130 K C -0.823 175.833 176.600 0.094 0.000 0.961 130 K CA -0.781 55.574 56.287 0.113 0.000 0.942 130 K CB 1.065 33.690 32.500 0.209 0.000 1.153 130 K HN 0.145 nan 8.250 nan 0.000 0.452 131 D N 2.959 123.424 120.400 0.110 0.000 2.339 131 D HA 0.018 4.657 4.640 -0.000 0.000 0.256 131 D C 0.766 177.176 176.300 0.183 0.000 1.214 131 D CA -0.035 54.068 54.000 0.171 0.000 0.877 131 D CB 1.225 42.179 40.800 0.257 0.000 1.111 131 D HN 0.222 nan 8.370 nan 0.000 0.478 132 V N 4.347 124.270 119.914 0.016 0.000 2.759 132 V HA -0.189 3.931 4.120 -0.000 0.000 0.256 132 V C 1.644 177.644 176.094 -0.155 0.000 1.080 132 V CA 1.051 63.264 62.300 -0.145 0.000 1.101 132 V CB -0.683 30.949 31.823 -0.318 0.000 0.698 132 V HN 0.550 nan 8.190 nan 0.000 0.477 133 F N -1.213 118.745 119.950 0.013 0.000 2.641 133 F HA -0.057 4.470 4.527 0.000 0.000 0.298 133 F C 1.392 176.944 175.800 -0.414 0.000 1.146 133 F CA 1.010 58.896 58.000 -0.190 0.000 1.464 133 F CB -0.408 38.413 39.000 -0.298 0.000 1.101 133 F HN 0.254 nan 8.300 nan 0.000 0.585 134 Y N -1.332 119.065 120.300 0.161 0.000 2.675 134 Y HA 0.309 4.859 4.550 -0.000 0.000 0.248 134 Y C 0.442 176.377 175.900 0.058 0.000 1.161 134 Y CA -0.589 57.572 58.100 0.103 0.000 1.203 134 Y CB 0.349 38.862 38.460 0.088 0.000 1.262 134 Y HN -0.196 nan 8.280 nan 0.000 0.544 135 L N 4.161 125.475 121.223 0.151 0.000 2.278 135 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 135 L C -2.449 174.473 176.870 0.086 0.000 1.072 135 L CA -1.758 53.137 54.840 0.091 0.000 0.819 135 L CB 1.067 43.139 42.059 0.022 0.000 1.176 135 L HN -0.083 nan 8.230 nan 0.000 0.435 136 P HA 0.140 nan 4.420 nan 0.000 0.267 136 P C -2.445 174.622 177.300 -0.388 0.000 1.205 136 P CA -0.839 62.179 63.100 -0.136 0.000 0.765 136 P CB 0.026 31.668 31.700 -0.098 0.000 0.828 137 P HA 0.145 nan 4.420 nan 0.000 0.268 137 P C -0.371 176.356 177.300 -0.955 0.000 1.205 137 P CA 0.327 62.432 63.100 -1.657 0.000 0.771 137 P CB 0.653 31.526 31.700 -1.378 0.000 0.858 138 E N 0.969 120.614 120.200 -0.925 0.000 2.339 138 E HA 0.348 4.698 4.350 -0.000 0.000 0.262 138 E C -0.520 176.002 176.600 -0.130 0.000 0.934 138 E CA -1.069 55.156 56.400 -0.291 0.000 0.802 138 E CB 1.488 31.163 29.700 -0.042 0.000 1.275 138 E HN 0.242 nan 8.360 nan 0.000 0.427 139 K N 1.049 121.424 120.400 -0.041 0.000 2.322 139 K HA 0.283 4.602 4.320 -0.000 0.000 0.283 139 K C -0.538 176.111 176.600 0.081 0.000 1.042 139 K CA -0.163 56.133 56.287 0.016 0.000 0.958 139 K CB 0.059 32.561 32.500 0.004 0.000 0.984 139 K HN 0.565 nan 8.250 nan 0.000 0.473 140 C N -0.202 119.163 119.300 0.108 0.000 3.239 140 C HA 0.386 4.846 4.460 -0.000 0.000 0.317 140 C C 0.562 175.606 174.990 0.089 0.000 1.310 140 C CA -0.887 58.202 59.018 0.120 0.000 1.371 140 C CB 1.308 29.161 27.740 0.188 0.000 1.714 140 C HN 0.827 nan 8.230 nan 0.000 0.473 141 D N 0.355 120.794 120.400 0.066 0.000 2.271 141 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 141 D C 0.704 177.028 176.300 0.040 0.000 0.967 141 D CA 1.625 55.651 54.000 0.043 0.000 0.867 141 D CB 0.637 41.450 40.800 0.023 0.000 0.960 141 D HN 0.840 nan 8.370 nan 0.000 0.509 142 T N 0.228 114.812 114.554 0.050 0.000 2.993 142 T HA 0.371 4.720 4.350 -0.000 0.000 0.312 142 T C -1.767 172.970 174.700 0.061 0.000 1.115 142 T CA -0.805 61.319 62.100 0.040 0.000 1.027 142 T CB 1.651 70.521 68.868 0.003 0.000 1.116 142 T HN -0.153 nan 8.240 nan 0.000 0.464 143 L N 6.317 127.581 121.223 0.069 0.000 2.319 143 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 143 L C -1.430 175.471 176.870 0.051 0.000 1.005 143 L CA -0.801 54.064 54.840 0.041 0.000 0.828 143 L CB 0.951 43.030 42.059 0.033 0.000 1.227 143 L HN 0.763 nan 8.230 nan 0.000 0.415 144 L N 5.134 126.397 121.223 0.066 0.000 2.329 144 L HA 0.561 4.901 4.340 -0.000 0.000 0.279 144 L C -0.643 176.348 176.870 0.201 0.000 1.014 144 L CA -0.500 54.466 54.840 0.210 0.000 0.814 144 L CB 2.205 44.460 42.059 0.327 0.000 1.257 144 L HN 0.616 nan 8.230 nan 0.000 0.424 145 C N 1.942 121.425 119.300 0.306 0.000 2.607 145 C HA 0.371 4.831 4.460 -0.000 0.000 0.350 145 C C 0.000 175.082 174.990 0.154 0.000 1.101 145 C CA -0.444 58.642 59.018 0.114 0.000 1.282 145 C CB 1.166 28.895 27.740 -0.018 0.000 1.825 145 C HN 0.948 nan 8.230 nan 0.000 0.460 146 D N 3.532 123.881 120.400 -0.086 0.000 2.571 146 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 146 D C 0.349 176.578 176.300 -0.119 0.000 1.267 146 D CA -0.011 53.883 54.000 -0.177 0.000 0.823 146 D CB 0.127 40.507 40.800 -0.701 0.000 1.056 146 D HN 0.649 nan 8.370 nan 0.000 0.494 147 I N 0.514 121.033 120.570 -0.084 0.000 2.696 147 I HA 0.437 4.607 4.170 -0.000 0.000 0.284 147 I C 0.806 176.920 176.117 -0.006 0.000 1.129 147 I CA 0.317 61.585 61.300 -0.053 0.000 1.410 147 I CB 1.184 39.130 38.000 -0.090 0.000 1.399 147 I HN 0.152 nan 8.210 nan 0.000 0.579 148 G N 4.932 113.749 108.800 0.029 0.000 2.400 148 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.199 148 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.199 148 G C -1.128 173.804 174.900 0.053 0.000 1.383 148 G CA -0.845 44.282 45.100 0.046 0.000 1.117 148 G HN 0.620 nan 8.290 nan 0.000 0.621 149 E N 1.822 122.064 120.200 0.069 0.000 2.197 149 E HA 0.559 4.909 4.350 -0.000 0.000 0.281 149 E C 0.682 177.326 176.600 0.073 0.000 0.995 149 E CA -0.499 55.945 56.400 0.073 0.000 0.808 149 E CB 0.926 30.675 29.700 0.082 0.000 1.093 149 E HN 0.395 nan 8.360 nan 0.000 0.394 150 S N 1.805 117.557 115.700 0.086 0.000 2.576 150 S HA 0.140 4.610 4.470 -0.000 0.000 0.272 150 S C -0.116 174.533 174.600 0.080 0.000 1.352 150 S CA -0.153 58.109 58.200 0.103 0.000 1.021 150 S CB 1.052 64.332 63.200 0.133 0.000 0.887 150 S HN 0.476 nan 8.310 nan 0.000 0.542 151 S N 0.570 116.320 115.700 0.083 0.000 2.533 151 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 151 S C -2.520 172.114 174.600 0.055 0.000 1.143 151 S CA -1.362 56.871 58.200 0.054 0.000 0.891 151 S CB 1.346 64.570 63.200 0.040 0.000 1.105 151 S HN 0.306 nan 8.310 nan 0.000 0.468 152 P HA 0.054 nan 4.420 nan 0.000 0.223 152 P C 0.144 177.452 177.300 0.013 0.000 1.151 152 P CA 0.472 63.573 63.100 0.001 0.000 0.787 152 P CB 0.112 31.791 31.700 -0.034 0.000 0.788 153 S N 0.741 116.454 115.700 0.021 0.000 2.465 153 S HA 0.228 4.698 4.470 -0.000 0.000 0.279 153 S C -1.420 173.209 174.600 0.048 0.000 1.201 153 S CA -1.745 56.470 58.200 0.025 0.000 1.053 153 S CB 0.295 63.502 63.200 0.010 0.000 0.953 153 S HN -0.047 nan 8.310 nan 0.000 0.488 154 P HA -0.058 nan 4.420 nan 0.000 0.221 154 P C 1.483 178.790 177.300 0.012 0.000 1.150 154 P CA 1.127 64.283 63.100 0.093 0.000 0.800 154 P CB -0.398 31.419 31.700 0.195 0.000 0.787 155 T N -3.035 111.524 114.554 0.008 0.000 2.951 155 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 155 T C 1.920 176.603 174.700 -0.028 0.000 1.073 155 T CA 0.733 62.822 62.100 -0.018 0.000 1.134 155 T CB -1.312 67.549 68.868 -0.011 0.000 0.884 155 T HN -0.134 nan 8.240 nan 0.000 0.479 156 V N 1.726 121.632 119.914 -0.013 0.000 2.323 156 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 156 V C 2.795 178.878 176.094 -0.018 0.000 1.041 156 V CA 1.800 64.091 62.300 -0.014 0.000 1.025 156 V CB -0.597 31.225 31.823 -0.002 0.000 0.656 156 V HN 0.544 nan 8.190 nan 0.000 0.451 157 E N -0.072 120.122 120.200 -0.009 0.000 2.085 157 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 157 E C 2.221 178.784 176.600 -0.063 0.000 0.994 157 E CA 1.487 57.877 56.400 -0.015 0.000 0.801 157 E CB -0.137 29.568 29.700 0.008 0.000 0.743 157 E HN 0.699 nan 8.360 nan 0.000 0.453 158 E N 0.808 120.952 120.200 -0.094 0.000 2.049 158 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 158 E C 2.165 178.695 176.600 -0.116 0.000 1.007 158 E CA 1.989 58.311 56.400 -0.131 0.000 0.809 158 E CB -0.015 29.610 29.700 -0.125 0.000 0.749 158 E HN 0.218 nan 8.360 nan 0.000 0.450 159 S N -0.049 115.597 115.700 -0.089 0.000 2.406 159 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 159 S C 1.996 176.550 174.600 -0.075 0.000 1.020 159 S CA 0.634 58.780 58.200 -0.089 0.000 0.965 159 S CB -0.263 62.893 63.200 -0.073 0.000 0.798 159 S HN 0.227 nan 8.310 nan 0.000 0.488 160 R N 0.375 120.845 120.500 -0.051 0.000 2.081 160 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 160 R C 2.570 178.872 176.300 0.005 0.000 1.131 160 R CA 1.697 57.785 56.100 -0.019 0.000 0.960 160 R CB -0.931 29.372 30.300 0.005 0.000 0.856 160 R HN 0.434 nan 8.270 nan 0.000 0.436 161 T N 0.832 115.369 114.554 -0.029 0.000 2.821 161 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 161 T C 1.770 176.446 174.700 -0.040 0.000 1.046 161 T CA 0.867 62.948 62.100 -0.032 0.000 1.139 161 T CB 0.004 68.826 68.868 -0.076 0.000 0.871 161 T HN 0.115 nan 8.240 nan 0.000 0.454 162 I N 0.279 120.794 120.570 -0.092 0.000 2.353 162 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 162 I C 2.764 178.864 176.117 -0.029 0.000 1.119 162 I CA 0.922 62.142 61.300 -0.135 0.000 1.417 162 I CB -0.296 37.539 38.000 -0.275 0.000 1.078 162 I HN 0.113 nan 8.210 nan 0.000 0.421 163 R N 0.713 121.209 120.500 -0.007 0.000 2.096 163 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 163 R C 2.270 178.721 176.300 0.252 0.000 1.127 163 R CA 1.313 57.440 56.100 0.045 0.000 0.968 163 R CB -0.064 30.182 30.300 -0.091 0.000 0.861 163 R HN 0.165 nan 8.270 nan 0.000 0.440 164 V N 1.414 121.475 119.914 0.245 0.000 2.295 164 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 164 V C 2.398 178.571 176.094 0.132 0.000 1.049 164 V CA 1.656 64.087 62.300 0.219 0.000 1.024 164 V CB -0.379 31.517 31.823 0.122 0.000 0.648 164 V HN 0.344 nan 8.190 nan 0.000 0.447 165 L N -0.565 120.720 121.223 0.104 0.000 2.079 165 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 165 L C 2.592 179.540 176.870 0.131 0.000 1.081 165 L CA 1.733 56.638 54.840 0.108 0.000 0.752 165 L CB -0.601 41.501 42.059 0.072 0.000 0.896 165 L HN 0.314 nan 8.230 nan 0.000 0.433 166 K N -0.065 120.416 120.400 0.135 0.000 2.097 166 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 166 K C 2.069 178.753 176.600 0.139 0.000 1.050 166 K CA 1.750 58.117 56.287 0.134 0.000 0.938 166 K CB -0.121 32.448 32.500 0.115 0.000 0.718 166 K HN 0.304 nan 8.250 nan 0.000 0.442 167 M N -0.924 118.778 119.600 0.170 0.000 2.288 167 M HA -0.008 4.472 4.480 -0.000 0.000 0.266 167 M C 1.743 178.163 176.300 0.200 0.000 1.072 167 M CA 1.464 56.868 55.300 0.173 0.000 1.132 167 M CB -0.453 32.248 32.600 0.168 0.000 1.386 167 M HN -0.217 nan 8.290 nan 0.000 0.432 168 V N 0.859 120.846 119.914 0.122 0.000 2.548 168 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 168 V C 2.741 178.922 176.094 0.144 0.000 1.055 168 V CA 1.827 64.181 62.300 0.090 0.000 1.065 168 V CB -0.609 31.213 31.823 -0.001 0.000 0.681 168 V HN 0.620 nan 8.190 nan 0.000 0.462 169 E N 0.708 120.978 120.200 0.117 0.000 2.033 169 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 169 E C -0.277 176.346 176.600 0.038 0.000 1.011 169 E CA 2.211 58.646 56.400 0.058 0.000 0.815 169 E CB -1.195 28.578 29.700 0.121 0.000 0.755 169 E HN 0.488 nan 8.360 nan 0.000 0.451 170 P HA -0.136 nan 4.420 nan 0.000 0.228 170 P C 0.658 177.905 177.300 -0.088 0.000 1.151 170 P CA 0.942 64.027 63.100 -0.024 0.000 0.770 170 P CB -0.580 31.068 31.700 -0.088 0.000 0.786 171 W N 0.054 121.298 121.300 -0.093 0.000 2.770 171 W HA 0.142 4.802 4.660 -0.001 0.000 0.256 171 W C 0.904 177.353 176.519 -0.116 0.000 1.291 171 W CA 0.045 57.334 57.345 -0.094 0.000 1.396 171 W CB -0.427 28.974 29.460 -0.099 0.000 1.114 171 W HN -0.183 nan 8.180 nan 0.000 0.637 172 L N 1.600 122.817 121.223 -0.011 0.000 2.264 172 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 172 L C 0.870 177.727 176.870 -0.022 0.000 1.044 172 L CA -0.229 54.519 54.840 -0.153 0.000 0.807 172 L CB 1.270 42.947 42.059 -0.637 0.000 1.192 172 L HN -0.253 nan 8.230 nan 0.000 0.425 173 K N 1.800 122.244 120.400 0.074 0.000 2.720 173 K HA 0.277 4.597 4.320 -0.000 0.000 0.231 173 K C 0.126 176.807 176.600 0.136 0.000 1.638 173 K CA 0.160 56.520 56.287 0.120 0.000 0.935 173 K CB 0.692 33.234 32.500 0.071 0.000 1.982 173 K HN 0.398 nan 8.250 nan 0.000 0.400 174 N N 1.688 120.448 118.700 0.099 0.000 2.642 174 N HA 0.217 4.957 4.740 -0.000 0.000 0.308 174 N C -1.558 173.995 175.510 0.071 0.000 1.914 174 N CA -0.285 52.816 53.050 0.085 0.000 0.893 174 N CB 0.502 39.023 38.487 0.057 0.000 1.322 174 N HN 0.386 nan 8.380 nan 0.000 0.490 175 N N -0.453 118.306 118.700 0.097 0.000 2.405 175 N HA 0.255 4.995 4.740 -0.000 0.000 0.285 175 N C -0.485 175.050 175.510 0.042 0.000 1.262 175 N CA -0.557 52.538 53.050 0.074 0.000 0.773 175 N CB 1.358 39.903 38.487 0.095 0.000 1.490 175 N HN -0.139 nan 8.380 nan 0.000 0.486 176 Q N 0.419 120.198 119.800 -0.035 0.000 2.327 176 Q HA 0.379 4.718 4.340 -0.000 0.000 0.254 176 Q C -0.711 175.232 176.000 -0.096 0.000 0.952 176 Q CA 0.091 55.792 55.803 -0.170 0.000 0.884 176 Q CB 0.540 29.194 28.738 -0.141 0.000 1.224 176 Q HN 0.652 nan 8.270 nan 0.000 0.422 177 F N -1.399 118.428 119.950 -0.205 0.000 2.645 177 F HA 0.618 5.145 4.527 0.000 0.000 0.310 177 F C -1.103 174.537 175.800 -0.266 0.000 1.102 177 F CA -1.527 56.326 58.000 -0.245 0.000 0.952 177 F CB 1.097 39.883 39.000 -0.356 0.000 1.326 177 F HN 0.428 nan 8.300 nan 0.000 0.456 178 C N 4.111 123.457 119.300 0.076 0.000 2.919 178 C HA 0.782 5.242 4.460 -0.000 0.000 0.337 178 C C -1.277 173.864 174.990 0.252 0.000 1.039 178 C CA -0.499 58.534 59.018 0.026 0.000 1.373 178 C CB -0.815 26.810 27.740 -0.192 0.000 1.843 178 C HN 0.756 nan 8.230 nan 0.000 0.493 179 I N 4.717 125.466 120.570 0.297 0.000 2.406 179 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 179 I C -0.004 176.289 176.117 0.294 0.000 0.999 179 I CA -0.336 61.139 61.300 0.292 0.000 1.124 179 I CB 1.574 39.697 38.000 0.206 0.000 1.289 179 I HN 0.525 nan 8.210 nan 0.000 0.441 180 K N 5.597 126.108 120.400 0.185 0.000 2.416 180 K HA 0.330 4.649 4.320 -0.000 0.000 0.283 180 K C -1.068 175.468 176.600 -0.107 0.000 1.037 180 K CA -0.136 56.022 56.287 -0.216 0.000 0.995 180 K CB 0.637 33.032 32.500 -0.174 0.000 0.938 180 K HN 0.433 nan 8.250 nan 0.000 0.475 181 V N 7.828 127.650 119.914 -0.153 0.000 2.293 181 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 181 V C 1.210 177.260 176.094 -0.073 0.000 1.021 181 V CA -0.543 61.724 62.300 -0.055 0.000 0.815 181 V CB 0.969 32.791 31.823 -0.003 0.000 1.025 181 V HN 0.935 nan 8.190 nan 0.000 0.448 182 L N 3.230 124.423 121.223 -0.050 0.000 2.017 182 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 182 L C 0.989 177.866 176.870 0.011 0.000 1.073 182 L CA 1.735 56.568 54.840 -0.012 0.000 0.745 182 L CB 0.196 42.260 42.059 0.008 0.000 0.894 182 L HN 0.720 nan 8.230 nan 0.000 0.432 183 N N -0.635 118.022 118.700 -0.072 0.000 2.617 183 N HA 0.223 4.963 4.740 -0.000 0.000 0.263 183 N C -2.320 173.006 175.510 -0.308 0.000 1.074 183 N CA -1.523 51.392 53.050 -0.226 0.000 0.841 183 N CB 1.592 39.895 38.487 -0.308 0.000 1.221 183 N HN 0.005 nan 8.380 nan 0.000 0.529 184 P HA 0.140 nan 4.420 nan 0.000 0.267 184 P C 0.479 177.694 177.300 -0.142 0.000 1.289 184 P CA 0.190 63.211 63.100 -0.132 0.000 0.866 184 P CB -0.185 31.523 31.700 0.014 0.000 1.309 185 Y N -3.309 116.883 120.300 -0.180 0.000 2.510 185 Y HA 0.368 4.918 4.550 -0.000 0.000 0.273 185 Y C 0.987 176.836 175.900 -0.086 0.000 1.119 185 Y CA -0.546 57.448 58.100 -0.177 0.000 1.286 185 Y CB -0.848 37.402 38.460 -0.349 0.000 1.061 185 Y HN -0.280 nan 8.280 nan 0.000 0.542 186 M N 2.673 122.070 119.600 -0.339 0.000 2.239 186 M HA 0.100 4.580 4.480 -0.000 0.000 0.348 186 M C -1.522 174.732 176.300 -0.077 0.000 1.239 186 M CA -2.485 52.718 55.300 -0.161 0.000 1.114 186 M CB 0.389 32.839 32.600 -0.251 0.000 1.641 186 M HN 0.011 nan 8.290 nan 0.000 0.453 187 P HA -0.171 nan 4.420 nan 0.000 0.215 187 P C 1.390 178.681 177.300 -0.015 0.000 1.163 187 P CA 2.170 65.267 63.100 -0.005 0.000 0.894 187 P CB -0.172 31.533 31.700 0.008 0.000 0.791 188 T N -3.917 110.617 114.554 -0.033 0.000 3.023 188 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 188 T C 1.724 176.391 174.700 -0.054 0.000 1.093 188 T CA 0.730 62.818 62.100 -0.020 0.000 1.129 188 T CB -1.310 67.532 68.868 -0.043 0.000 0.899 188 T HN -0.129 nan 8.240 nan 0.000 0.491 189 V N 1.118 120.964 119.914 -0.114 0.000 2.427 189 V HA 0.001 4.121 4.120 -0.000 0.000 0.248 189 V C 2.595 178.657 176.094 -0.054 0.000 1.051 189 V CA 1.254 63.478 62.300 -0.128 0.000 1.048 189 V CB -0.625 31.097 31.823 -0.168 0.000 0.666 189 V HN 0.461 nan 8.190 nan 0.000 0.456 190 I N -0.192 120.353 120.570 -0.041 0.000 2.315 190 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 190 I C 2.559 178.673 176.117 -0.005 0.000 1.117 190 I CA 1.482 62.766 61.300 -0.025 0.000 1.404 190 I CB -0.184 37.809 38.000 -0.012 0.000 1.071 190 I HN 0.366 nan 8.210 nan 0.000 0.419 191 E N -0.345 119.875 120.200 0.033 0.000 2.110 191 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 191 E C 2.084 178.703 176.600 0.033 0.000 0.988 191 E CA 1.016 57.442 56.400 0.042 0.000 0.804 191 E CB -0.047 29.699 29.700 0.077 0.000 0.745 191 E HN 0.617 nan 8.360 nan 0.000 0.458 192 H N 0.067 119.088 119.070 -0.082 0.000 2.333 192 H HA -0.026 4.530 4.556 -0.000 0.000 0.302 192 H C 2.381 177.616 175.328 -0.155 0.000 1.075 192 H CA 0.813 56.804 56.048 -0.095 0.000 1.348 192 H CB 0.129 29.840 29.762 -0.084 0.000 1.393 192 H HN 0.130 nan 8.280 nan 0.000 0.509 193 L N 0.683 121.863 121.223 -0.072 0.000 2.079 193 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 193 L C 2.649 179.376 176.870 -0.239 0.000 1.081 193 L CA 1.114 55.798 54.840 -0.259 0.000 0.752 193 L CB -0.222 41.692 42.059 -0.241 0.000 0.896 193 L HN 0.229 nan 8.230 nan 0.000 0.433 194 E N 0.657 120.782 120.200 -0.126 0.000 2.031 194 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 194 E C 2.283 178.832 176.600 -0.085 0.000 0.994 194 E CA 1.484 57.831 56.400 -0.088 0.000 0.800 194 E CB -0.023 29.646 29.700 -0.051 0.000 0.752 194 E HN 0.198 nan 8.360 nan 0.000 0.447 195 R N -0.367 120.075 120.500 -0.096 0.000 2.120 195 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 195 R C 2.464 178.724 176.300 -0.068 0.000 1.123 195 R CA 1.152 57.198 56.100 -0.089 0.000 0.975 195 R CB -0.256 29.966 30.300 -0.129 0.000 0.866 195 R HN 0.280 nan 8.270 nan 0.000 0.446 196 L N 0.078 121.241 121.223 -0.100 0.000 2.068 196 L HA -0.144 4.196 4.340 -0.000 0.000 0.204 196 L C 2.751 179.673 176.870 0.087 0.000 1.076 196 L CA 1.126 55.949 54.840 -0.030 0.000 0.753 196 L CB -0.418 41.453 42.059 -0.314 0.000 0.910 196 L HN 0.231 nan 8.230 nan 0.000 0.439 197 Q N 0.295 120.067 119.800 -0.045 0.000 2.124 197 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 197 Q C 2.320 178.403 176.000 0.138 0.000 0.977 197 Q CA 1.496 57.383 55.803 0.140 0.000 0.850 197 Q CB 0.099 28.860 28.738 0.039 0.000 0.901 197 Q HN 0.315 nan 8.270 nan 0.000 0.429 198 R N 0.092 120.619 120.500 0.045 0.000 2.096 198 R HA -0.124 4.215 4.340 -0.000 0.000 0.235 198 R C 2.188 178.487 176.300 -0.001 0.000 1.127 198 R CA 1.699 57.810 56.100 0.019 0.000 0.968 198 R CB 0.126 30.417 30.300 -0.014 0.000 0.861 198 R HN 0.077 nan 8.270 nan 0.000 0.440 199 K N -1.463 118.908 120.400 -0.048 0.000 2.044 199 K HA -0.036 4.283 4.320 -0.000 0.000 0.204 199 K C 1.313 177.761 176.600 -0.254 0.000 1.049 199 K CA 1.026 57.170 56.287 -0.238 0.000 0.945 199 K CB 0.226 32.446 32.500 -0.467 0.000 0.724 199 K HN 0.320 nan 8.250 nan 0.000 0.440 200 H N -1.000 118.220 119.070 0.249 0.000 2.755 200 H HA 0.214 4.770 4.556 -0.000 0.000 0.273 200 H C 0.925 176.496 175.328 0.406 0.000 1.055 200 H CA 0.539 56.772 56.048 0.308 0.000 1.191 200 H CB 0.933 30.867 29.762 0.287 0.000 1.536 200 H HN 0.395 nan 8.280 nan 0.000 0.529 201 G N 0.765 109.830 108.800 0.443 0.000 2.601 201 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.252 201 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.252 201 G C 0.432 175.686 174.900 0.590 0.000 1.294 201 G CA 0.187 45.515 45.100 0.380 0.000 0.912 201 G HN 1.029 nan 8.290 nan 0.000 0.574 202 G N -2.908 106.122 108.800 0.384 0.000 2.660 202 G HA2 0.455 4.415 3.960 -0.000 0.000 0.247 202 G HA3 0.455 4.415 3.960 -0.000 0.000 0.247 202 G C -0.488 174.664 174.900 0.419 0.000 1.328 202 G CA 0.782 46.111 45.100 0.380 0.000 0.884 202 G HN 2.498 nan 8.290 nan 0.000 0.531 203 M N -1.178 118.677 119.600 0.425 0.000 2.578 203 M HA 0.755 5.235 4.480 -0.000 0.000 0.276 203 M C -1.160 175.361 176.300 0.369 0.000 1.245 203 M CA -0.938 54.554 55.300 0.321 0.000 0.871 203 M CB 1.776 34.487 32.600 0.184 0.000 1.722 203 M HN 0.740 nan 8.290 nan 0.000 0.473 204 L N 2.603 123.979 121.223 0.254 0.000 2.292 204 L HA 0.781 5.121 4.340 -0.000 0.000 0.284 204 L C -0.996 176.009 176.870 0.224 0.000 1.065 204 L CA -0.765 54.218 54.840 0.238 0.000 0.806 204 L CB 1.356 43.506 42.059 0.152 0.000 1.175 204 L HN 0.489 nan 8.230 nan 0.000 0.431 205 V N 3.417 123.495 119.914 0.273 0.000 2.876 205 V HA 0.511 4.631 4.120 -0.000 0.000 0.312 205 V C -0.288 176.021 176.094 0.358 0.000 1.085 205 V CA -0.915 61.579 62.300 0.324 0.000 0.945 205 V CB 2.461 34.536 31.823 0.420 0.000 1.017 205 V HN 0.575 nan 8.190 nan 0.000 0.428 206 R N 2.579 123.231 120.500 0.254 0.000 2.254 206 R HA 0.368 4.708 4.340 -0.000 0.000 0.318 206 R C -0.405 175.879 176.300 -0.026 0.000 1.031 206 R CA -0.288 55.888 56.100 0.127 0.000 0.905 206 R CB 0.757 31.056 30.300 -0.001 0.000 1.050 206 R HN 0.848 nan 8.270 nan 0.000 0.456 207 N N 4.020 122.664 118.700 -0.093 0.000 2.434 207 N HA 0.219 4.959 4.740 -0.000 0.000 0.272 207 N C -1.705 173.442 175.510 -0.605 0.000 1.040 207 N CA -1.542 51.133 53.050 -0.624 0.000 0.956 207 N CB 1.377 39.608 38.487 -0.427 0.000 1.108 207 N HN 0.240 nan 8.380 nan 0.000 0.481 208 P HA -0.079 nan 4.420 nan 0.000 0.225 208 P C 0.559 177.619 177.300 -0.401 0.000 1.148 208 P CA 0.963 63.736 63.100 -0.547 0.000 0.779 208 P CB 0.254 31.617 31.700 -0.562 0.000 0.780 209 L N -1.947 119.012 121.223 -0.439 0.000 2.554 209 L HA 0.049 4.389 4.340 -0.000 0.000 0.226 209 L C 0.796 177.566 176.870 -0.168 0.000 1.137 209 L CA 0.201 54.881 54.840 -0.267 0.000 0.863 209 L CB -0.494 41.414 42.059 -0.251 0.000 0.985 209 L HN -0.153 nan 8.230 nan 0.000 0.451 210 S N 0.267 115.870 115.700 -0.161 0.000 2.564 210 S HA 0.263 4.733 4.470 -0.000 0.000 0.278 210 S C 0.464 175.000 174.600 -0.107 0.000 1.333 210 S CA -0.491 57.666 58.200 -0.072 0.000 1.048 210 S CB 0.749 63.933 63.200 -0.026 0.000 0.900 210 S HN 0.217 nan 8.310 nan 0.000 0.505 211 R N 1.527 121.986 120.500 -0.069 0.000 2.637 211 R HA 0.196 4.536 4.340 -0.000 0.000 0.269 211 R C 0.799 177.022 176.300 -0.128 0.000 1.089 211 R CA -0.624 55.411 56.100 -0.108 0.000 1.177 211 R CB 0.196 30.457 30.300 -0.066 0.000 1.091 211 R HN 0.524 nan 8.270 nan 0.000 0.540 212 N N 0.115 118.668 118.700 -0.246 0.000 2.512 212 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 212 N C 1.063 176.635 175.510 0.103 0.000 1.073 212 N CA 1.023 53.888 53.050 -0.307 0.000 0.911 212 N CB 0.054 37.994 38.487 -0.911 0.000 0.964 212 N HN 0.518 nan 8.380 nan 0.000 0.447 213 S N -1.744 114.055 115.700 0.166 0.000 2.593 213 S HA 0.054 4.524 4.470 -0.000 0.000 0.217 213 S C 0.896 175.855 174.600 0.598 0.000 0.966 213 S CA -0.192 58.291 58.200 0.471 0.000 0.914 213 S CB 0.164 63.563 63.200 0.333 0.000 0.776 213 S HN 0.097 nan 8.310 nan 0.000 0.523 214 T N 0.436 115.242 114.554 0.420 0.000 2.863 214 T HA 0.314 4.664 4.350 -0.000 0.000 0.285 214 T C -0.172 174.624 174.700 0.160 0.000 1.009 214 T CA -0.671 61.656 62.100 0.378 0.000 0.989 214 T CB 1.198 70.197 68.868 0.218 0.000 1.004 214 T HN 0.294 nan 8.240 nan 0.000 0.455 215 H N 2.901 122.010 119.070 0.065 0.000 2.526 215 H HA 0.297 4.853 4.556 -0.000 0.000 0.274 215 H C 0.417 175.735 175.328 -0.018 0.000 0.999 215 H CA 0.002 55.941 56.048 -0.183 0.000 1.157 215 H CB 0.288 29.973 29.762 -0.128 0.000 1.407 215 H HN 0.753 nan 8.280 nan 0.000 0.568 216 E N 1.166 121.443 120.200 0.129 0.000 3.417 216 E HA -0.167 4.183 4.350 -0.000 0.000 0.279 216 E C -0.334 176.295 176.600 0.049 0.000 0.851 216 E CA 0.740 57.172 56.400 0.053 0.000 0.980 216 E CB 0.400 30.135 29.700 0.059 0.000 0.934 216 E HN 0.371 nan 8.360 nan 0.000 0.541 217 M N 2.455 122.051 119.600 -0.007 0.000 2.575 217 M HA 0.335 4.815 4.480 -0.000 0.000 0.284 217 M C -1.522 174.747 176.300 -0.052 0.000 1.253 217 M CA -0.699 54.651 55.300 0.083 0.000 0.861 217 M CB 1.876 34.561 32.600 0.142 0.000 1.733 217 M HN 0.357 nan 8.290 nan 0.000 0.462 218 Y N 0.296 120.723 120.300 0.213 0.000 2.335 218 Y HA 0.301 4.851 4.550 -0.000 0.000 0.338 218 Y C -0.848 175.171 175.900 0.199 0.000 0.977 218 Y CA -0.340 57.863 58.100 0.171 0.000 1.114 218 Y CB 1.214 39.690 38.460 0.026 0.000 1.182 218 Y HN 0.591 nan 8.280 nan 0.000 0.463 219 W N 7.273 128.667 121.300 0.157 0.000 2.387 219 W HA 0.576 5.235 4.660 -0.000 0.000 0.310 219 W C -1.330 175.336 176.519 0.245 0.000 1.181 219 W CA -1.454 56.004 57.345 0.187 0.000 1.333 219 W CB -0.158 29.406 29.460 0.172 0.000 1.286 219 W HN 0.372 nan 8.180 nan 0.000 0.455 220 I N 5.365 126.022 120.570 0.145 0.000 2.693 220 I HA 0.264 4.434 4.170 -0.000 0.000 0.303 220 I C 1.311 177.100 176.117 -0.547 0.000 1.025 220 I CA -0.672 60.475 61.300 -0.255 0.000 1.086 220 I CB 2.004 39.839 38.000 -0.276 0.000 1.268 220 I HN 0.452 nan 8.210 nan 0.000 0.440 221 S N 1.982 117.026 115.700 -1.093 0.000 2.395 221 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 221 S C 0.736 175.047 174.600 -0.482 0.000 1.027 221 S CA 0.465 57.892 58.200 -1.289 0.000 0.965 221 S CB -0.358 61.924 63.200 -1.531 0.000 0.812 221 S HN 0.700 nan 8.310 nan 0.000 0.482 222 N N 2.630 121.130 118.700 -0.333 0.000 3.083 222 N HA 0.596 5.336 4.740 -0.000 0.000 0.260 222 N C 0.030 175.489 175.510 -0.086 0.000 1.163 222 N CA 0.256 53.203 53.050 -0.171 0.000 1.060 222 N CB 0.685 39.081 38.487 -0.152 0.000 1.345 222 N HN 0.624 nan 8.380 nan 0.000 0.515 223 G N -1.092 107.688 108.800 -0.034 0.000 2.356 223 G HA2 0.479 4.439 3.960 -0.000 0.000 0.294 223 G HA3 0.479 4.439 3.960 -0.000 0.000 0.294 223 G C -1.606 173.334 174.900 0.066 0.000 1.423 223 G CA -0.535 44.578 45.100 0.023 0.000 0.806 223 G HN 0.219 nan 8.290 nan 0.000 0.527 224 T N -1.954 112.645 114.554 0.074 0.000 2.885 224 T HA 0.918 5.268 4.350 -0.000 0.000 0.322 224 T C -0.159 174.589 174.700 0.080 0.000 1.387 224 T CA 0.954 63.106 62.100 0.086 0.000 1.041 224 T CB 1.468 70.375 68.868 0.066 0.000 1.287 224 T HN 2.624 nan 8.240 nan 0.000 0.491 225 G N 2.137 110.986 108.800 0.081 0.000 2.320 225 G HA2 0.302 4.261 3.960 -0.000 0.000 0.297 225 G HA3 0.302 4.261 3.960 -0.000 0.000 0.297 225 G C -1.710 173.227 174.900 0.062 0.000 1.344 225 G CA -0.928 44.213 45.100 0.068 0.000 0.851 225 G HN 0.852 nan 8.290 nan 0.000 0.567 226 N N 0.659 119.390 118.700 0.052 0.000 2.401 226 N HA 0.232 4.972 4.740 -0.000 0.000 0.255 226 N C 1.957 177.495 175.510 0.047 0.000 1.110 226 N CA -0.210 52.865 53.050 0.043 0.000 0.949 226 N CB 0.531 39.040 38.487 0.037 0.000 1.110 226 N HN 0.696 nan 8.380 nan 0.000 0.490 227 I N 1.523 122.116 120.570 0.038 0.000 2.361 227 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 227 I C 1.210 177.351 176.117 0.039 0.000 1.133 227 I CA 0.865 62.187 61.300 0.036 0.000 1.413 227 I CB -0.181 37.818 38.000 -0.002 0.000 1.073 227 I HN 0.166 nan 8.210 nan 0.000 0.424 228 V N 2.346 122.279 119.914 0.032 0.000 2.295 228 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 228 V C 3.000 179.123 176.094 0.049 0.000 1.049 228 V CA 2.509 64.831 62.300 0.037 0.000 1.024 228 V CB -1.020 30.821 31.823 0.029 0.000 0.648 228 V HN 0.743 nan 8.190 nan 0.000 0.447 229 S N 0.928 116.656 115.700 0.047 0.000 2.387 229 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 229 S C 2.107 176.742 174.600 0.058 0.000 1.026 229 S CA 1.390 59.620 58.200 0.049 0.000 0.972 229 S CB -0.652 62.574 63.200 0.043 0.000 0.814 229 S HN 0.726 nan 8.310 nan 0.000 0.477 230 S N 1.600 117.339 115.700 0.065 0.000 2.406 230 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 230 S C 1.823 176.476 174.600 0.089 0.000 1.020 230 S CA 0.829 59.075 58.200 0.077 0.000 0.965 230 S CB -0.905 62.349 63.200 0.089 0.000 0.798 230 S HN 0.342 nan 8.310 nan 0.000 0.488 231 V N 3.087 123.060 119.914 0.099 0.000 2.358 231 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 231 V C 2.510 178.696 176.094 0.153 0.000 1.047 231 V CA 1.890 64.278 62.300 0.147 0.000 1.035 231 V CB -0.956 30.943 31.823 0.127 0.000 0.658 231 V HN 0.505 nan 8.190 nan 0.000 0.452 232 N N -0.193 118.568 118.700 0.101 0.000 2.309 232 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 232 N C 1.762 177.310 175.510 0.063 0.000 1.018 232 N CA 1.285 54.386 53.050 0.084 0.000 0.876 232 N CB -0.229 38.297 38.487 0.065 0.000 0.972 232 N HN 0.461 nan 8.380 nan 0.000 0.434 233 M N -0.179 119.451 119.600 0.050 0.000 2.175 233 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 233 M C 1.982 178.275 176.300 -0.012 0.000 1.063 233 M CA 0.952 56.268 55.300 0.025 0.000 1.119 233 M CB -0.218 32.400 32.600 0.030 0.000 1.377 233 M HN -0.111 nan 8.290 nan 0.000 0.415 234 V N -0.180 119.716 119.914 -0.030 0.000 2.343 234 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 234 V C 2.390 178.337 176.094 -0.245 0.000 1.051 234 V CA 1.969 64.168 62.300 -0.167 0.000 1.036 234 V CB -0.775 30.910 31.823 -0.229 0.000 0.654 234 V HN 0.420 nan 8.190 nan 0.000 0.451 235 S N -0.369 115.300 115.700 -0.051 0.000 2.356 235 S HA -0.197 4.272 4.470 -0.000 0.000 0.223 235 S C 2.118 176.719 174.600 0.002 0.000 1.032 235 S CA 1.562 59.775 58.200 0.021 0.000 1.005 235 S CB -0.310 62.974 63.200 0.140 0.000 0.867 235 S HN 0.542 nan 8.310 nan 0.000 0.449 236 R N 0.617 121.129 120.500 0.020 0.000 2.092 236 R HA 0.044 4.384 4.340 -0.000 0.000 0.231 236 R C 2.363 178.674 176.300 0.018 0.000 1.119 236 R CA 0.802 56.925 56.100 0.039 0.000 0.970 236 R CB -0.496 29.825 30.300 0.036 0.000 0.864 236 R HN 0.299 nan 8.270 nan 0.000 0.440 237 L N 1.234 122.435 121.223 -0.036 0.000 1.989 237 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 237 L C 1.989 178.816 176.870 -0.072 0.000 1.071 237 L CA 1.863 56.665 54.840 -0.062 0.000 0.749 237 L CB -0.484 41.513 42.059 -0.104 0.000 0.890 237 L HN 0.275 nan 8.230 nan 0.000 0.431 238 L N -0.706 120.431 121.223 -0.144 0.000 2.141 238 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 238 L C 2.628 179.560 176.870 0.104 0.000 1.094 238 L CA 0.655 55.421 54.840 -0.123 0.000 0.763 238 L CB -0.345 41.426 42.059 -0.479 0.000 0.908 238 L HN 0.286 nan 8.230 nan 0.000 0.437 239 L N -0.358 120.988 121.223 0.206 0.000 2.109 239 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 239 L C 2.298 179.369 176.870 0.334 0.000 1.086 239 L CA 0.805 55.900 54.840 0.426 0.000 0.760 239 L CB -0.452 41.799 42.059 0.320 0.000 0.910 239 L HN 0.324 nan 8.230 nan 0.000 0.437 240 N N 0.286 119.089 118.700 0.172 0.000 2.244 240 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 240 N C 1.745 177.335 175.510 0.134 0.000 1.016 240 N CA 1.019 54.149 53.050 0.132 0.000 0.866 240 N CB -0.137 38.392 38.487 0.069 0.000 0.980 240 N HN 0.301 nan 8.380 nan 0.000 0.430 241 R N -0.621 119.942 120.500 0.106 0.000 2.316 241 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 241 R C 1.322 177.755 176.300 0.222 0.000 1.029 241 R CA 0.258 56.420 56.100 0.103 0.000 1.018 241 R CB -0.135 30.159 30.300 -0.010 0.000 0.888 241 R HN 0.160 nan 8.270 nan 0.000 0.471 242 F N 0.379 120.484 119.950 0.258 0.000 2.084 242 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 242 F C 2.751 178.602 175.800 0.086 0.000 1.111 242 F CA 1.767 59.822 58.000 0.091 0.000 1.224 242 F CB -0.737 38.243 39.000 -0.033 0.000 0.991 242 F HN 0.041 nan 8.300 nan 0.000 0.471 243 T N -2.554 112.165 114.554 0.275 0.000 2.978 243 T HA 0.051 4.401 4.350 -0.000 0.000 0.262 243 T C 1.087 175.864 174.700 0.127 0.000 1.063 243 T CA 0.052 62.251 62.100 0.165 0.000 1.140 243 T CB -0.420 68.522 68.868 0.123 0.000 0.886 243 T HN -0.037 nan 8.240 nan 0.000 0.470 244 M N 3.903 123.575 119.600 0.120 0.000 2.248 244 M HA 0.088 4.568 4.480 -0.000 0.000 0.343 244 M C 0.502 176.856 176.300 0.089 0.000 1.243 244 M CA 0.048 55.397 55.300 0.082 0.000 1.025 244 M CB 0.378 33.011 32.600 0.055 0.000 1.759 244 M HN 0.374 nan 8.290 nan 0.000 0.452 245 T N 0.232 114.828 114.554 0.070 0.000 2.928 245 T HA 0.004 4.354 4.350 -0.000 0.000 0.305 245 T C 0.214 174.966 174.700 0.087 0.000 1.035 245 T CA -0.562 61.589 62.100 0.084 0.000 1.145 245 T CB 0.295 69.201 68.868 0.064 0.000 0.963 245 T HN 0.631 nan 8.240 nan 0.000 0.545 246 H N 3.055 122.145 119.070 0.032 0.000 3.094 246 H HA 0.053 4.609 4.556 -0.000 0.000 0.320 246 H C 0.188 175.516 175.328 -0.001 0.000 1.000 246 H CA 0.519 56.577 56.048 0.017 0.000 1.413 246 H CB 0.306 30.079 29.762 0.019 0.000 1.405 246 H HN 0.586 nan 8.280 nan 0.000 0.586 247 R N 4.131 124.299 120.500 -0.555 0.000 2.637 247 R HA 0.302 4.642 4.340 -0.000 0.000 0.291 247 R C 0.111 176.092 176.300 -0.531 0.000 0.963 247 R CA -1.087 54.783 56.100 -0.384 0.000 0.901 247 R CB 1.535 31.699 30.300 -0.227 0.000 1.160 247 R HN 0.633 nan 8.270 nan 0.000 0.457 248 R N 2.126 122.490 120.500 -0.226 0.000 2.643 248 R HA 0.165 4.505 4.340 -0.000 0.000 0.270 248 R C -2.243 173.978 176.300 -0.131 0.000 1.061 248 R CA -1.809 54.221 56.100 -0.117 0.000 1.107 248 R CB -0.245 30.039 30.300 -0.026 0.000 0.999 248 R HN 0.361 nan 8.270 nan 0.000 0.460 249 P HA 0.055 nan 4.420 nan 0.000 0.271 249 P C -0.542 176.715 177.300 -0.071 0.000 1.216 249 P CA 0.100 63.142 63.100 -0.097 0.000 0.776 249 P CB 0.420 32.074 31.700 -0.078 0.000 0.881 250 T N 4.166 118.676 114.554 -0.073 0.000 2.738 250 T HA 0.230 4.580 4.350 -0.000 0.000 0.293 250 T C 0.600 175.273 174.700 -0.044 0.000 0.913 250 T CA 0.089 62.158 62.100 -0.052 0.000 1.103 250 T CB -0.644 68.194 68.868 -0.051 0.000 0.880 250 T HN 0.152 nan 8.240 nan 0.000 0.526 251 I N 3.926 124.477 120.570 -0.031 0.000 2.371 251 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 251 I C 0.836 176.944 176.117 -0.015 0.000 1.028 251 I CA 0.119 61.405 61.300 -0.023 0.000 1.345 251 I CB 0.698 38.688 38.000 -0.017 0.000 1.407 251 I HN 0.567 nan 8.210 nan 0.000 0.501 252 E N 5.250 125.442 120.200 -0.013 0.000 2.249 252 E HA 0.453 4.802 4.350 -0.000 0.000 0.263 252 E C -0.700 175.903 176.600 0.004 0.000 0.950 252 E CA -1.144 55.255 56.400 -0.002 0.000 0.827 252 E CB 1.548 31.249 29.700 0.002 0.000 1.220 252 E HN 0.384 nan 8.360 nan 0.000 0.411 253 K N 1.206 121.613 120.400 0.011 0.000 2.237 253 K HA 0.095 4.415 4.320 -0.000 0.000 0.270 253 K C -0.354 176.263 176.600 0.028 0.000 1.015 253 K CA -0.435 55.863 56.287 0.019 0.000 0.949 253 K CB 0.576 33.087 32.500 0.019 0.000 0.976 253 K HN 0.373 nan 8.250 nan 0.000 0.472 254 D N 0.860 121.283 120.400 0.039 0.000 2.371 254 D HA 0.059 4.699 4.640 -0.000 0.000 0.242 254 D C -0.598 175.745 176.300 0.072 0.000 1.218 254 D CA -0.469 53.564 54.000 0.054 0.000 0.945 254 D CB 0.938 41.778 40.800 0.067 0.000 1.137 254 D HN 0.025 nan 8.370 nan 0.000 0.464 255 V N 1.933 121.901 119.914 0.091 0.000 2.572 255 V HA 0.053 4.173 4.120 -0.000 0.000 0.291 255 V C 0.301 176.474 176.094 0.131 0.000 1.039 255 V CA -0.115 62.258 62.300 0.122 0.000 1.055 255 V CB 1.054 32.979 31.823 0.169 0.000 0.969 255 V HN 0.486 nan 8.190 nan 0.000 0.482 256 D N 3.411 123.880 120.400 0.116 0.000 2.359 256 D HA 0.384 5.024 4.640 -0.000 0.000 0.230 256 D C 0.577 176.952 176.300 0.124 0.000 1.118 256 D CA -0.214 53.855 54.000 0.115 0.000 0.844 256 D CB 1.022 41.873 40.800 0.084 0.000 1.059 256 D HN 0.463 nan 8.370 nan 0.000 0.493 257 L N 3.111 124.411 121.223 0.128 0.000 2.607 257 L HA 0.338 4.678 4.340 -0.000 0.000 0.228 257 L C 1.508 178.426 176.870 0.080 0.000 1.123 257 L CA 0.073 54.986 54.840 0.122 0.000 0.890 257 L CB -0.648 41.500 42.059 0.147 0.000 1.103 257 L HN 0.728 nan 8.230 nan 0.000 0.468 258 G N 0.781 109.603 108.800 0.036 0.000 2.552 258 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.265 258 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.265 258 G C -0.313 174.439 174.900 -0.246 0.000 1.234 258 G CA -0.136 44.915 45.100 -0.082 0.000 0.944 258 G HN 0.629 nan 8.290 nan 0.000 0.568 259 A N -1.937 120.818 122.820 -0.108 0.000 2.588 259 A HA 1.208 5.528 4.320 -0.000 0.000 0.290 259 A C 0.907 178.614 177.584 0.204 0.000 1.136 259 A CA 1.200 53.218 52.037 -0.032 0.000 0.681 259 A CB 1.027 19.914 19.000 -0.189 0.000 1.282 259 A HN 3.271 nan 8.150 nan 0.000 0.421 260 G N -1.047 107.907 108.800 0.257 0.000 2.661 260 G HA2 0.488 4.448 3.960 -0.000 0.000 0.685 260 G HA3 0.488 4.448 3.960 -0.000 0.000 0.685 260 G C -0.084 174.957 174.900 0.235 0.000 1.298 260 G CA 0.376 45.651 45.100 0.292 0.000 0.855 260 G HN 2.453 nan 8.290 nan 0.000 0.560 261 T N -1.690 112.903 114.554 0.065 0.000 2.910 261 T HA 0.890 5.240 4.350 -0.000 0.000 0.279 261 T C 0.324 174.866 174.700 -0.265 0.000 0.989 261 T CA -0.556 61.396 62.100 -0.247 0.000 0.968 261 T CB 2.121 70.829 68.868 -0.266 0.000 1.135 261 T HN 0.851 nan 8.240 nan 0.000 0.562 262 R N -1.187 119.097 120.500 -0.360 0.000 2.855 262 R HA 0.582 4.922 4.340 -0.000 0.000 0.266 262 R C 0.471 176.649 176.300 -0.204 0.000 1.034 262 R CA -0.658 55.269 56.100 -0.287 0.000 0.944 262 R CB 0.569 30.627 30.300 -0.403 0.000 1.219 262 R HN 1.000 nan 8.270 nan 0.000 0.474 263 H N 0.000 118.987 119.070 -0.138 0.000 2.539 263 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 263 H CA 0.000 55.986 56.048 -0.104 0.000 1.023 263 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 263 H HN 0.000 nan 8.280 nan 0.000 0.496