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_G DATA FIRST_RESID 19 DATA SEQUENCE AEEDVRILGY DPLASPALLQ VQIPATPTSL ETAKRGRREA IDIITGKDDR DATA SEQUENCE VLVIVGPCSI HDLEAAQEYA LRLKKLSDEL KGDLSIIMRA YLEKPXXXXG DATA SEQUENCE WKGLINDPDV NNTFNINKGL QSARQLFVNL TNIGLPIGSE MLDTISPQYL DATA SEQUENCE ADLVSFGAIG ARTTESQLHR ELASGLSFPV GFKNGTDGTL NVAVDACQAA DATA SEQUENCE AHSHHFMGVT KHGVAAITTT KGNEHCFVIL RGGKKGTNYD AKSVAEAKAQ DATA SEQUENCE LPAGSNGLMI DYSHGNSNKD FRNQPKVNDV VCEQIANGEN AITGVMIESN DATA SEQUENCE INEGNQXIPA EXXAGLKYGV SITDACIGWE TTEDVLRKLA AAVRQRREVN 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.587 177.584 0.004 0.000 1.274 19 A CA 0.000 52.039 52.037 0.003 0.000 0.836 19 A CB 0.000 19.001 19.000 0.002 0.000 0.831 20 E N 0.882 121.085 120.200 0.004 0.000 2.136 20 E HA 0.512 4.861 4.350 -0.000 0.000 0.246 20 E C 0.108 176.713 176.600 0.008 0.000 1.017 20 E CA 0.079 56.482 56.400 0.006 0.000 0.883 20 E CB 1.089 30.790 29.700 0.003 0.000 1.199 20 E HN 0.599 nan 8.360 nan 0.000 0.447 21 E N 2.395 122.603 120.200 0.013 0.000 2.216 21 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 21 E C -0.246 176.370 176.600 0.027 0.000 0.973 21 E CA 0.520 56.931 56.400 0.019 0.000 0.851 21 E CB 0.436 30.148 29.700 0.021 0.000 0.804 21 E HN 0.369 nan 8.360 nan 0.000 0.477 22 D N 0.417 120.836 120.400 0.032 0.000 2.483 22 D HA 0.064 4.704 4.640 -0.000 0.000 0.281 22 D C 0.546 176.855 176.300 0.015 0.000 1.174 22 D CA -0.033 53.990 54.000 0.037 0.000 0.938 22 D CB 1.694 42.542 40.800 0.081 0.000 1.002 22 D HN 0.057 nan 8.370 nan 0.000 0.501 23 V N -0.783 119.132 119.914 0.001 0.000 3.431 23 V HA 0.219 4.339 4.120 -0.000 0.000 0.253 23 V C 1.478 177.558 176.094 -0.023 0.000 1.184 23 V CA 0.306 62.600 62.300 -0.009 0.000 1.104 23 V CB 0.070 31.889 31.823 -0.007 0.000 0.799 23 V HN 0.150 nan 8.190 nan 0.000 0.462 24 R N 0.374 120.856 120.500 -0.030 0.000 2.468 24 R HA 0.433 4.773 4.340 -0.000 0.000 0.280 24 R C -0.374 175.881 176.300 -0.076 0.000 0.963 24 R CA -0.186 55.885 56.100 -0.048 0.000 1.083 24 R CB 0.631 30.905 30.300 -0.042 0.000 1.200 24 R HN 0.345 nan 8.270 nan 0.000 0.541 25 I N 2.181 122.704 120.570 -0.080 0.000 2.306 25 I HA 0.091 4.261 4.170 -0.000 0.000 0.288 25 I C 1.343 177.379 176.117 -0.136 0.000 1.036 25 I CA -0.242 60.970 61.300 -0.145 0.000 1.221 25 I CB 1.312 39.220 38.000 -0.154 0.000 1.385 25 I HN 0.064 nan 8.210 nan 0.000 0.472 26 L N 5.289 126.419 121.223 -0.155 0.000 2.376 26 L HA 0.157 4.497 4.340 -0.000 0.000 0.219 26 L C 1.032 177.835 176.870 -0.111 0.000 1.133 26 L CA 0.326 55.096 54.840 -0.117 0.000 0.816 26 L CB -0.314 41.674 42.059 -0.119 0.000 0.933 26 L HN 0.835 nan 8.230 nan 0.000 0.449 27 G N -1.660 107.024 108.800 -0.194 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 -1.896 172.855 174.900 -0.249 0.000 1.476 27 G CA -0.907 44.120 45.100 -0.122 0.000 0.978 27 G HN -0.159 nan 8.290 nan 0.000 0.656 28 Y N 0.828 121.113 120.300 -0.026 0.000 2.335 28 Y HA 0.542 5.092 4.550 -0.000 0.000 0.338 28 Y C 0.188 176.077 175.900 -0.018 0.000 0.977 28 Y CA -0.856 57.231 58.100 -0.023 0.000 1.114 28 Y CB 1.902 40.353 38.460 -0.016 0.000 1.182 28 Y HN 0.376 nan 8.280 nan 0.000 0.463 29 D N 4.418 124.883 120.400 0.108 0.000 2.181 29 D HA 0.295 4.934 4.640 -0.000 0.000 0.248 29 D C -2.278 174.064 176.300 0.069 0.000 1.020 29 D CA -1.268 52.771 54.000 0.065 0.000 0.891 29 D CB 1.546 42.362 40.800 0.025 0.000 1.187 29 D HN 0.358 nan 8.370 nan 0.000 0.443 30 P HA 0.165 nan 4.420 nan 0.000 0.268 30 P C -0.863 176.462 177.300 0.041 0.000 1.205 30 P CA -0.462 62.664 63.100 0.042 0.000 0.771 30 P CB 0.902 32.619 31.700 0.028 0.000 0.858 31 L N 2.743 123.996 121.223 0.050 0.000 2.372 31 L HA 0.589 4.929 4.340 -0.000 0.000 0.273 31 L C -0.140 176.785 176.870 0.091 0.000 0.989 31 L CA -0.783 54.093 54.840 0.060 0.000 0.841 31 L CB 1.250 43.352 42.059 0.072 0.000 1.225 31 L HN 0.572 nan 8.230 nan 0.000 0.414 32 A N 3.547 126.423 122.820 0.092 0.000 2.567 32 A HA 0.399 4.719 4.320 -0.000 0.000 0.240 32 A C 0.697 178.410 177.584 0.215 0.000 1.053 32 A CA 0.667 52.775 52.037 0.119 0.000 0.755 32 A CB -0.339 18.728 19.000 0.111 0.000 0.978 32 A HN 0.992 nan 8.150 nan 0.000 0.507 33 S N 2.865 118.643 115.700 0.130 0.000 2.624 33 S HA 0.385 4.854 4.470 -0.000 0.000 0.263 33 S C -1.819 172.739 174.600 -0.069 0.000 1.287 33 S CA -0.637 57.607 58.200 0.074 0.000 0.990 33 S CB 0.471 63.688 63.200 0.028 0.000 0.950 33 S HN 0.436 nan 8.310 nan 0.000 0.561 34 P HA -0.050 nan 4.420 nan 0.000 0.213 34 P C 1.783 178.950 177.300 -0.221 0.000 1.170 34 P CA 2.127 64.794 63.100 -0.721 0.000 0.898 34 P CB -0.394 30.875 31.700 -0.719 0.000 0.787 35 A N -0.779 121.975 122.820 -0.111 0.000 1.927 35 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 35 A C 2.198 179.798 177.584 0.026 0.000 1.185 35 A CA 1.955 53.987 52.037 -0.008 0.000 0.639 35 A CB -1.794 17.272 19.000 0.110 0.000 0.820 35 A HN 0.169 nan 8.150 nan 0.000 0.451 36 L N -0.994 120.251 121.223 0.038 0.000 2.027 36 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 36 L C 2.221 179.120 176.870 0.048 0.000 1.074 36 L CA 1.547 56.413 54.840 0.043 0.000 0.745 36 L CB -0.461 41.625 42.059 0.044 0.000 0.898 36 L HN 0.326 nan 8.230 nan 0.000 0.433 37 L N -0.310 120.953 121.223 0.067 0.000 2.046 37 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 37 L C 2.506 179.412 176.870 0.059 0.000 1.077 37 L CA 1.792 56.689 54.840 0.094 0.000 0.747 37 L CB -1.115 41.070 42.059 0.209 0.000 0.896 37 L HN 0.530 nan 8.230 nan 0.000 0.432 38 Q N -1.518 118.301 119.800 0.031 0.000 2.364 38 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 38 Q C 2.031 178.047 176.000 0.026 0.000 0.977 38 Q CA 0.920 56.738 55.803 0.024 0.000 0.885 38 Q CB 0.111 28.849 28.738 -0.001 0.000 0.941 38 Q HN 0.393 nan 8.270 nan 0.000 0.464 39 V N 0.293 120.224 119.914 0.028 0.000 2.575 39 V HA -0.150 3.970 4.120 -0.000 0.000 0.242 39 V C 1.953 178.064 176.094 0.029 0.000 1.045 39 V CA 1.101 63.417 62.300 0.027 0.000 1.065 39 V CB -0.165 31.675 31.823 0.027 0.000 0.717 39 V HN 0.292 nan 8.190 nan 0.000 0.467 40 Q N 0.045 119.865 119.800 0.032 0.000 2.170 40 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 40 Q C 0.529 176.548 176.000 0.031 0.000 0.976 40 Q CA 1.166 56.987 55.803 0.031 0.000 0.858 40 Q CB 0.145 28.903 28.738 0.034 0.000 0.907 40 Q HN 0.506 nan 8.270 nan 0.000 0.433 41 I N 2.158 122.750 120.570 0.036 0.000 2.750 41 I HA 0.246 4.416 4.170 -0.000 0.000 0.279 41 I C -2.370 173.771 176.117 0.040 0.000 1.206 41 I CA -2.100 59.222 61.300 0.037 0.000 1.101 41 I CB 1.280 39.303 38.000 0.038 0.000 1.431 41 I HN -0.108 nan 8.210 nan 0.000 0.551 42 P HA 0.154 nan 4.420 nan 0.000 0.272 42 P C -0.395 176.930 177.300 0.043 0.000 1.223 42 P CA -0.202 62.920 63.100 0.036 0.000 0.784 42 P CB 1.426 33.144 31.700 0.029 0.000 0.923 43 A N 2.293 125.140 122.820 0.045 0.000 2.289 43 A HA 0.474 4.794 4.320 -0.000 0.000 0.298 43 A C 0.892 178.501 177.584 0.043 0.000 1.208 43 A CA -0.305 51.763 52.037 0.052 0.000 0.845 43 A CB -0.404 18.632 19.000 0.060 0.000 1.125 43 A HN 0.645 nan 8.150 nan 0.000 0.517 44 T N 1.044 115.623 114.554 0.042 0.000 2.856 44 T HA 0.276 4.626 4.350 -0.000 0.000 0.306 44 T C -1.706 173.014 174.700 0.034 0.000 1.062 44 T CA -0.869 61.251 62.100 0.035 0.000 1.083 44 T CB 0.447 69.335 68.868 0.033 0.000 0.984 44 T HN 0.325 nan 8.240 nan 0.000 0.542 45 P HA -0.031 nan 4.420 nan 0.000 0.218 45 P C 1.573 178.890 177.300 0.028 0.000 1.148 45 P CA 0.988 64.104 63.100 0.027 0.000 0.822 45 P CB -0.136 31.577 31.700 0.022 0.000 0.784 46 T N -1.143 113.427 114.554 0.028 0.000 2.737 46 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 46 T C 1.973 176.692 174.700 0.031 0.000 1.038 46 T CA 1.674 63.790 62.100 0.027 0.000 1.144 46 T CB -0.883 68.000 68.868 0.025 0.000 0.866 46 T HN 0.084 nan 8.240 nan 0.000 0.434 47 S N 1.609 117.331 115.700 0.037 0.000 2.353 47 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 47 S C 2.040 176.668 174.600 0.046 0.000 1.035 47 S CA 1.070 59.296 58.200 0.044 0.000 1.025 47 S CB -0.570 62.663 63.200 0.055 0.000 0.902 47 S HN 0.371 nan 8.310 nan 0.000 0.440 48 L N 0.908 122.159 121.223 0.047 0.000 2.191 48 L HA -0.091 4.248 4.340 -0.000 0.000 0.212 48 L C 2.648 179.545 176.870 0.045 0.000 1.103 48 L CA 1.030 55.900 54.840 0.050 0.000 0.769 48 L CB -0.463 41.623 42.059 0.045 0.000 0.908 48 L HN 0.239 nan 8.230 nan 0.000 0.438 49 E N 0.241 120.464 120.200 0.037 0.000 2.051 49 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 49 E C 2.105 178.725 176.600 0.033 0.000 0.979 49 E CA 1.612 58.032 56.400 0.034 0.000 0.803 49 E CB -0.216 29.501 29.700 0.028 0.000 0.761 49 E HN 0.227 nan 8.360 nan 0.000 0.451 50 T N 0.583 115.155 114.554 0.030 0.000 2.699 50 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 50 T C 1.800 176.516 174.700 0.028 0.000 1.036 50 T CA 1.735 63.850 62.100 0.025 0.000 1.147 50 T CB -0.521 68.359 68.868 0.020 0.000 0.862 50 T HN 0.328 nan 8.240 nan 0.000 0.446 51 A N 1.629 124.470 122.820 0.036 0.000 1.902 51 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 51 A C 2.292 179.915 177.584 0.064 0.000 1.181 51 A CA 1.365 53.429 52.037 0.044 0.000 0.623 51 A CB -0.352 18.684 19.000 0.061 0.000 0.818 51 A HN 0.408 nan 8.150 nan 0.000 0.443 52 K N -0.877 119.561 120.400 0.064 0.000 2.103 52 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 52 K C 2.343 178.978 176.600 0.059 0.000 1.052 52 K CA 1.135 57.464 56.287 0.070 0.000 0.945 52 K CB -0.150 32.386 32.500 0.059 0.000 0.722 52 K HN 0.474 nan 8.250 nan 0.000 0.443 53 R N 0.741 121.268 120.500 0.044 0.000 2.070 53 R HA -0.119 4.221 4.340 -0.000 0.000 0.233 53 R C 2.385 178.705 176.300 0.034 0.000 1.137 53 R CA 1.732 57.852 56.100 0.033 0.000 0.945 53 R CB -0.611 29.703 30.300 0.024 0.000 0.845 53 R HN 0.259 nan 8.270 nan 0.000 0.430 54 G N 0.859 109.680 108.800 0.034 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 1.417 176.351 174.900 0.057 0.000 1.145 54 G CA 0.988 46.108 45.100 0.032 0.000 0.761 54 G HN 0.368 nan 8.290 nan 0.000 0.571 55 R N -0.153 120.400 120.500 0.087 0.000 2.096 55 R HA 0.041 4.381 4.340 -0.000 0.000 0.235 55 R C 2.789 179.142 176.300 0.088 0.000 1.127 55 R CA 0.951 57.129 56.100 0.130 0.000 0.968 55 R CB -0.272 30.133 30.300 0.176 0.000 0.861 55 R HN 0.302 nan 8.270 nan 0.000 0.440 56 R N 0.925 121.461 120.500 0.060 0.000 2.062 56 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 56 R C 2.197 178.499 176.300 0.003 0.000 1.136 56 R CA 1.466 57.586 56.100 0.033 0.000 0.948 56 R CB -0.198 30.121 30.300 0.031 0.000 0.845 56 R HN 0.339 nan 8.270 nan 0.000 0.430 57 E N 0.560 120.761 120.200 0.002 0.000 2.038 57 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 57 E C 2.074 178.650 176.600 -0.040 0.000 1.000 57 E CA 1.328 57.717 56.400 -0.019 0.000 0.803 57 E CB -0.182 29.508 29.700 -0.016 0.000 0.750 57 E HN 0.353 nan 8.360 nan 0.000 0.448 58 A N 1.191 123.997 122.820 -0.024 0.000 1.908 58 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 58 A C 2.191 179.725 177.584 -0.082 0.000 1.181 58 A CA 1.353 53.365 52.037 -0.042 0.000 0.627 58 A CB -0.691 18.338 19.000 0.049 0.000 0.818 58 A HN 0.171 nan 8.150 nan 0.000 0.445 59 I N -0.248 120.272 120.570 -0.083 0.000 2.226 59 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 59 I C 1.884 177.888 176.117 -0.189 0.000 1.100 59 I CA 1.468 62.635 61.300 -0.221 0.000 1.374 59 I CB -0.480 37.354 38.000 -0.278 0.000 1.057 59 I HN 0.276 nan 8.210 nan 0.000 0.413 60 D N 1.011 121.344 120.400 -0.111 0.000 2.117 60 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 60 D C 2.285 178.532 176.300 -0.088 0.000 0.987 60 D CA 1.392 55.343 54.000 -0.082 0.000 0.829 60 D CB -0.142 40.628 40.800 -0.050 0.000 0.961 60 D HN 0.346 nan 8.370 nan 0.000 0.460 61 I N 1.350 121.858 120.570 -0.102 0.000 2.179 61 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 61 I C 2.566 178.597 176.117 -0.143 0.000 1.088 61 I CA 0.860 62.092 61.300 -0.114 0.000 1.357 61 I CB -0.319 37.603 38.000 -0.130 0.000 1.051 61 I HN 0.018 nan 8.210 nan 0.000 0.409 62 I N -0.954 119.499 120.570 -0.196 0.000 2.830 62 I HA -0.133 4.037 4.170 -0.000 0.000 0.263 62 I C 2.136 178.186 176.117 -0.111 0.000 1.230 62 I CA 1.503 62.670 61.300 -0.222 0.000 1.480 62 I CB -0.603 37.187 38.000 -0.350 0.000 1.095 62 I HN 0.189 nan 8.210 nan 0.000 0.455 63 T N -2.594 111.903 114.554 -0.094 0.000 3.086 63 T HA 0.466 4.816 4.350 -0.000 0.000 0.250 63 T C 1.543 176.228 174.700 -0.025 0.000 1.074 63 T CA 0.316 62.391 62.100 -0.042 0.000 0.988 63 T CB 0.329 69.169 68.868 -0.047 0.000 0.988 63 T HN 0.701 nan 8.240 nan 0.000 0.530 64 G N 1.723 110.499 108.800 -0.040 0.000 2.175 64 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 64 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 64 G C 0.802 175.689 174.900 -0.023 0.000 0.982 64 G CA 0.316 45.400 45.100 -0.026 0.000 0.641 64 G HN 0.541 nan 8.290 nan 0.000 0.527 65 K N -0.182 120.201 120.400 -0.028 0.000 2.366 65 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 65 K C 0.387 176.972 176.600 -0.024 0.000 1.044 65 K CA 0.886 57.160 56.287 -0.022 0.000 0.973 65 K CB 0.188 32.675 32.500 -0.021 0.000 0.767 65 K HN 0.404 nan 8.250 nan 0.000 0.475 66 D N 0.118 120.497 120.400 -0.034 0.000 2.646 66 D HA 0.024 4.664 4.640 -0.000 0.000 0.245 66 D C -0.534 175.745 176.300 -0.035 0.000 1.099 66 D CA -0.727 53.254 54.000 -0.033 0.000 0.849 66 D CB 1.612 42.389 40.800 -0.038 0.000 1.448 66 D HN 0.040 nan 8.370 nan 0.000 0.489 67 D N 1.252 121.635 120.400 -0.028 0.000 2.349 67 D HA 0.037 4.677 4.640 -0.000 0.000 0.224 67 D C 0.429 176.711 176.300 -0.030 0.000 1.029 67 D CA 0.123 54.108 54.000 -0.026 0.000 0.879 67 D CB 0.256 41.045 40.800 -0.018 0.000 0.906 67 D HN 0.049 nan 8.370 nan 0.000 0.528 68 R N -0.097 120.382 120.500 -0.036 0.000 2.652 68 R HA 0.517 4.856 4.340 -0.000 0.000 0.272 68 R C -0.627 175.642 176.300 -0.052 0.000 1.162 68 R CA -0.708 55.369 56.100 -0.039 0.000 1.199 68 R CB 1.030 31.306 30.300 -0.039 0.000 1.166 68 R HN -0.023 nan 8.270 nan 0.000 0.597 69 V N 2.071 121.953 119.914 -0.054 0.000 2.495 69 V HA 0.171 4.291 4.120 -0.000 0.000 0.298 69 V C -0.615 175.423 176.094 -0.092 0.000 1.031 69 V CA -0.851 61.407 62.300 -0.069 0.000 0.871 69 V CB 1.658 33.453 31.823 -0.047 0.000 0.988 69 V HN 0.397 nan 8.190 nan 0.000 0.432 70 L N 6.920 128.062 121.223 -0.134 0.000 2.360 70 L HA 0.461 4.801 4.340 -0.000 0.000 0.276 70 L C -0.297 176.467 176.870 -0.178 0.000 1.121 70 L CA 0.567 55.306 54.840 -0.168 0.000 0.845 70 L CB 1.130 43.044 42.059 -0.241 0.000 1.143 70 L HN 0.447 nan 8.230 nan 0.000 0.452 71 V N 7.174 126.995 119.914 -0.156 0.000 2.349 71 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 71 V C -0.156 175.843 176.094 -0.159 0.000 1.014 71 V CA -0.611 61.597 62.300 -0.154 0.000 0.826 71 V CB 1.382 33.150 31.823 -0.092 0.000 1.009 71 V HN 0.486 nan 8.190 nan 0.000 0.431 72 I N 5.989 126.430 120.570 -0.214 0.000 2.282 72 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 72 I C -0.039 176.020 176.117 -0.097 0.000 1.090 72 I CA -0.061 61.133 61.300 -0.177 0.000 1.231 72 I CB 0.983 38.824 38.000 -0.266 0.000 1.434 72 I HN 0.349 nan 8.210 nan 0.000 0.487 73 V N 5.794 125.693 119.914 -0.026 0.000 2.735 73 V HA 1.031 5.151 4.120 -0.000 0.000 0.310 73 V C -0.067 176.072 176.094 0.076 0.000 1.061 73 V CA 0.115 62.430 62.300 0.025 0.000 0.913 73 V CB 1.838 33.713 31.823 0.087 0.000 1.005 73 V HN 0.968 nan 8.190 nan 0.000 0.428 74 G N 5.110 113.922 108.800 0.020 0.000 2.337 74 G HA2 0.334 4.294 3.960 -0.000 0.000 0.298 74 G HA3 0.334 4.294 3.960 -0.000 0.000 0.298 74 G C -3.513 171.245 174.900 -0.237 0.000 1.335 74 G CA -0.619 44.391 45.100 -0.150 0.000 0.875 74 G HN 0.676 nan 8.290 nan 0.000 0.579 75 P HA 0.098 nan 4.420 nan 0.000 0.270 75 P C 1.264 178.471 177.300 -0.155 0.000 1.216 75 P CA 0.132 63.090 63.100 -0.236 0.000 0.788 75 P CB 0.643 32.198 31.700 -0.241 0.000 0.883 76 C N 0.764 120.004 119.300 -0.101 0.000 2.435 76 C HA 0.038 4.498 4.460 -0.000 0.000 0.279 76 C C 0.671 175.652 174.990 -0.014 0.000 1.321 76 C CA 1.550 60.517 59.018 -0.086 0.000 1.752 76 C CB -1.507 26.229 27.740 -0.007 0.000 1.959 76 C HN 0.737 nan 8.230 nan 0.000 0.500 77 S N 0.079 115.815 115.700 0.061 0.000 2.560 77 S HA 0.537 5.006 4.470 -0.000 0.000 0.283 77 S C -1.261 173.453 174.600 0.189 0.000 1.141 77 S CA -0.813 57.516 58.200 0.216 0.000 0.902 77 S CB 0.437 63.846 63.200 0.348 0.000 1.104 77 S HN 0.190 nan 8.310 nan 0.000 0.454 78 I N 4.541 125.259 120.570 0.246 0.000 2.428 78 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 78 I C 1.209 177.501 176.117 0.292 0.000 1.019 78 I CA -0.243 61.173 61.300 0.192 0.000 1.351 78 I CB 0.539 38.624 38.000 0.141 0.000 1.412 78 I HN 1.113 nan 8.210 nan 0.000 0.513 79 H N 2.236 121.251 119.070 -0.092 0.000 3.680 79 H HA 0.269 4.825 4.556 -0.000 0.000 0.260 79 H C -0.677 174.571 175.328 -0.133 0.000 1.183 79 H CA -0.253 55.688 56.048 -0.178 0.000 1.159 79 H CB 0.973 30.230 29.762 -0.840 0.000 1.567 79 H HN 0.529 nan 8.280 nan 0.000 0.648 80 D N 1.441 121.436 120.400 -0.676 0.000 2.469 80 D HA 0.165 4.805 4.640 -0.000 0.000 0.251 80 D C 0.530 176.661 176.300 -0.281 0.000 1.173 80 D CA -0.523 53.138 54.000 -0.564 0.000 0.882 80 D CB 1.776 42.084 40.800 -0.821 0.000 1.129 80 D HN 0.018 nan 8.370 nan 0.000 0.549 81 L N 3.742 124.874 121.223 -0.152 0.000 2.275 81 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 81 L C 2.613 179.440 176.870 -0.071 0.000 1.119 81 L CA 2.080 56.878 54.840 -0.071 0.000 0.790 81 L CB -0.456 41.589 42.059 -0.023 0.000 0.919 81 L HN 0.643 nan 8.230 nan 0.000 0.443 82 E N -0.393 119.745 120.200 -0.104 0.000 2.021 82 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 82 E C 2.345 178.902 176.600 -0.073 0.000 0.980 82 E CA 1.119 57.483 56.400 -0.061 0.000 0.803 82 E CB -1.070 28.604 29.700 -0.043 0.000 0.766 82 E HN 0.471 nan 8.360 nan 0.000 0.449 83 A N 1.034 123.721 122.820 -0.221 0.000 1.940 83 A HA 0.186 4.506 4.320 -0.000 0.000 0.219 83 A C 2.789 180.307 177.584 -0.109 0.000 1.176 83 A CA 2.632 54.503 52.037 -0.277 0.000 0.631 83 A CB -0.758 17.853 19.000 -0.649 0.000 0.814 83 A HN 1.039 nan 8.150 nan 0.000 0.446 84 A N -1.324 121.423 122.820 -0.122 0.000 1.969 84 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 84 A C 2.110 179.699 177.584 0.008 0.000 1.169 84 A CA 1.999 53.996 52.037 -0.066 0.000 0.635 84 A CB -0.366 18.597 19.000 -0.061 0.000 0.810 84 A HN 0.526 nan 8.150 nan 0.000 0.445 85 Q N 0.003 119.806 119.800 0.006 0.000 2.137 85 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 85 Q C 1.899 177.917 176.000 0.029 0.000 0.960 85 Q CA 1.906 57.724 55.803 0.024 0.000 0.847 85 Q CB -0.280 28.469 28.738 0.019 0.000 0.915 85 Q HN 0.768 nan 8.270 nan 0.000 0.448 86 E N -1.266 118.958 120.200 0.040 0.000 2.031 86 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 86 E C 1.757 178.336 176.600 -0.034 0.000 0.994 86 E CA 1.189 57.606 56.400 0.029 0.000 0.800 86 E CB -0.380 29.380 29.700 0.100 0.000 0.752 86 E HN 0.503 nan 8.360 nan 0.000 0.447 87 Y N 0.845 121.046 120.300 -0.166 0.000 2.151 87 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 87 Y C 2.079 177.813 175.900 -0.278 0.000 1.166 87 Y CA 1.954 59.869 58.100 -0.308 0.000 1.163 87 Y CB -0.642 37.667 38.460 -0.251 0.000 0.974 87 Y HN 0.174 nan 8.280 nan 0.000 0.511 88 A N 0.209 123.094 122.820 0.109 0.000 1.940 88 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 88 A C 2.206 179.763 177.584 -0.044 0.000 1.176 88 A CA 1.722 53.794 52.037 0.059 0.000 0.631 88 A CB -0.986 18.052 19.000 0.063 0.000 0.814 88 A HN 0.484 nan 8.150 nan 0.000 0.446 89 L N -0.329 120.859 121.223 -0.058 0.000 1.994 89 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 89 L C 2.692 179.518 176.870 -0.072 0.000 1.071 89 L CA 2.006 56.817 54.840 -0.048 0.000 0.745 89 L CB -1.420 40.619 42.059 -0.033 0.000 0.892 89 L HN 0.465 nan 8.230 nan 0.000 0.431 90 R N -0.566 119.825 120.500 -0.181 0.000 2.082 90 R HA -0.223 4.117 4.340 -0.000 0.000 0.234 90 R C 2.094 178.389 176.300 -0.010 0.000 1.136 90 R CA 1.326 57.346 56.100 -0.134 0.000 0.935 90 R CB -0.834 29.123 30.300 -0.573 0.000 0.842 90 R HN 0.163 nan 8.270 nan 0.000 0.430 91 L N 1.688 122.746 121.223 -0.275 0.000 2.187 91 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 91 L C 2.126 179.026 176.870 0.049 0.000 1.100 91 L CA 1.785 56.606 54.840 -0.032 0.000 0.765 91 L CB -0.383 41.591 42.059 -0.142 0.000 0.904 91 L HN -0.026 nan 8.230 nan 0.000 0.437 92 K N 0.158 120.565 120.400 0.011 0.000 1.991 92 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 92 K C 2.224 178.846 176.600 0.038 0.000 1.045 92 K CA 1.851 58.152 56.287 0.025 0.000 0.937 92 K CB -0.399 32.109 32.500 0.012 0.000 0.720 92 K HN 0.270 nan 8.250 nan 0.000 0.438 93 K N 0.067 120.494 120.400 0.044 0.000 2.001 93 K HA -0.180 4.140 4.320 -0.000 0.000 0.214 93 K C 2.083 178.713 176.600 0.051 0.000 1.050 93 K CA 1.774 58.089 56.287 0.046 0.000 0.934 93 K CB -0.484 32.048 32.500 0.054 0.000 0.718 93 K HN 0.183 nan 8.250 nan 0.000 0.443 94 L N 1.083 122.357 121.223 0.086 0.000 2.089 94 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 94 L C 2.258 179.151 176.870 0.038 0.000 1.079 94 L CA 2.127 57.003 54.840 0.061 0.000 0.758 94 L CB -0.916 41.204 42.059 0.102 0.000 0.891 94 L HN 0.182 nan 8.230 nan 0.000 0.433 95 S N -1.011 114.718 115.700 0.049 0.000 2.399 95 S HA -0.194 4.275 4.470 -0.000 0.000 0.231 95 S C 1.539 176.148 174.600 0.015 0.000 1.022 95 S CA 1.527 59.745 58.200 0.030 0.000 0.983 95 S CB -0.468 62.750 63.200 0.030 0.000 0.803 95 S HN 0.661 nan 8.310 nan 0.000 0.480 96 D N 0.683 121.093 120.400 0.017 0.000 2.224 96 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 96 D C 1.909 178.211 176.300 0.003 0.000 0.965 96 D CA 0.814 54.819 54.000 0.009 0.000 0.852 96 D CB -0.083 40.724 40.800 0.011 0.000 0.947 96 D HN 0.591 nan 8.370 nan 0.000 0.494 97 E N 0.070 120.271 120.200 0.001 0.000 2.033 97 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 97 E C 1.469 178.062 176.600 -0.011 0.000 0.979 97 E CA 0.455 56.850 56.400 -0.008 0.000 0.802 97 E CB 0.110 29.801 29.700 -0.015 0.000 0.763 97 E HN 0.205 nan 8.360 nan 0.000 0.449 98 L N 1.236 122.452 121.223 -0.012 0.000 2.627 98 L HA 0.086 4.426 4.340 -0.000 0.000 0.233 98 L C 2.245 179.109 176.870 -0.011 0.000 1.144 98 L CA 0.118 54.949 54.840 -0.014 0.000 0.892 98 L CB -0.343 41.706 42.059 -0.017 0.000 1.039 98 L HN 0.115 nan 8.230 nan 0.000 0.442 99 K N 1.830 122.226 120.400 -0.007 0.000 2.144 99 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 99 K C 1.794 178.388 176.600 -0.010 0.000 1.047 99 K CA 1.755 58.038 56.287 -0.007 0.000 0.927 99 K CB -0.239 32.259 32.500 -0.003 0.000 0.716 99 K HN 0.391 nan 8.250 nan 0.000 0.454 100 G N -0.505 108.289 108.800 -0.011 0.000 2.920 100 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.208 100 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.208 100 G C 0.510 175.402 174.900 -0.015 0.000 1.159 100 G CA 0.408 45.501 45.100 -0.012 0.000 0.784 100 G HN 0.382 nan 8.290 nan 0.000 0.535 101 D N -0.856 119.534 120.400 -0.016 0.000 2.403 101 D HA 0.148 4.788 4.640 -0.000 0.000 0.280 101 D C 0.120 176.406 176.300 -0.023 0.000 1.091 101 D CA 0.343 54.331 54.000 -0.018 0.000 0.884 101 D CB 1.090 41.880 40.800 -0.017 0.000 1.427 101 D HN 0.296 nan 8.370 nan 0.000 0.504 102 L N -0.762 120.447 121.223 -0.024 0.000 2.506 102 L HA 0.484 4.824 4.340 -0.000 0.000 0.257 102 L C -0.659 176.192 176.870 -0.033 0.000 0.964 102 L CA -0.920 53.900 54.840 -0.033 0.000 0.836 102 L CB 1.939 43.979 42.059 -0.032 0.000 1.384 102 L HN -0.399 nan 8.230 nan 0.000 0.410 103 S N 2.312 117.984 115.700 -0.046 0.000 2.439 103 S HA 0.678 5.148 4.470 -0.000 0.000 0.282 103 S C -0.097 174.476 174.600 -0.046 0.000 1.170 103 S CA -0.187 57.988 58.200 -0.042 0.000 1.054 103 S CB 0.207 63.376 63.200 -0.052 0.000 0.956 103 S HN 0.405 nan 8.310 nan 0.000 0.490 104 I N 3.842 124.398 120.570 -0.023 0.000 2.342 104 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 104 I C -0.028 176.080 176.117 -0.015 0.000 1.010 104 I CA 0.112 61.404 61.300 -0.013 0.000 1.308 104 I CB 0.577 38.590 38.000 0.022 0.000 1.400 104 I HN 0.534 nan 8.210 nan 0.000 0.488 105 I N 6.603 127.155 120.570 -0.029 0.000 2.447 105 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 105 I C -0.210 175.907 176.117 0.001 0.000 1.023 105 I CA -0.631 60.654 61.300 -0.024 0.000 1.083 105 I CB 1.614 39.581 38.000 -0.054 0.000 1.245 105 I HN 0.535 nan 8.210 nan 0.000 0.434 106 M N 5.829 125.438 119.600 0.016 0.000 2.242 106 M HA 0.347 4.827 4.480 -0.000 0.000 0.344 106 M C -0.211 176.103 176.300 0.023 0.000 1.140 106 M CA -0.081 55.242 55.300 0.039 0.000 1.160 106 M CB 0.666 33.297 32.600 0.053 0.000 1.491 106 M HN 0.470 nan 8.290 nan 0.000 0.459 107 R N 3.269 123.788 120.500 0.032 0.000 2.248 107 R HA 0.357 4.697 4.340 -0.000 0.000 0.337 107 R C -0.652 175.711 176.300 0.106 0.000 1.106 107 R CA -0.205 55.958 56.100 0.105 0.000 0.959 107 R CB 0.402 30.711 30.300 0.015 0.000 1.075 107 R HN 0.699 nan 8.270 nan 0.000 0.480 108 A N 4.568 127.457 122.820 0.115 0.000 3.173 108 A HA 0.214 4.534 4.320 -0.000 0.000 0.304 108 A C -0.969 176.785 177.584 0.284 0.000 1.318 108 A CA -0.447 51.648 52.037 0.098 0.000 1.069 108 A CB 0.003 18.852 19.000 -0.251 0.000 1.147 108 A HN 0.570 nan 8.150 nan 0.000 0.547 109 Y N 1.344 121.709 120.300 0.108 0.000 2.316 109 Y HA 0.208 4.757 4.550 -0.000 0.000 0.331 109 Y C 1.208 177.215 175.900 0.179 0.000 1.083 109 Y CA -0.781 57.402 58.100 0.139 0.000 1.206 109 Y CB 1.033 39.561 38.460 0.114 0.000 1.195 109 Y HN 0.413 nan 8.280 nan 0.000 0.497 110 L N 2.015 123.378 121.223 0.234 0.000 2.240 110 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 110 L C 0.434 177.382 176.870 0.130 0.000 1.106 110 L CA 1.107 56.044 54.840 0.163 0.000 0.793 110 L CB -1.344 40.730 42.059 0.025 0.000 0.927 110 L HN 0.758 nan 8.230 nan 0.000 0.446 111 E N -1.488 118.804 120.200 0.154 0.000 2.402 111 E HA 0.466 4.816 4.350 -0.000 0.000 0.270 111 E C -0.850 175.855 176.600 0.175 0.000 1.131 111 E CA -0.931 55.536 56.400 0.111 0.000 0.884 111 E CB 1.419 31.021 29.700 -0.163 0.000 1.564 111 E HN -0.045 nan 8.360 nan 0.000 0.456 112 K N 0.312 120.787 120.400 0.125 0.000 2.426 112 K HA 0.592 4.912 4.320 -0.000 0.000 0.251 112 K C -2.509 174.115 176.600 0.040 0.000 0.941 112 K CA -1.925 54.424 56.287 0.103 0.000 0.808 112 K CB 1.357 33.924 32.500 0.112 0.000 1.265 112 K HN 0.421 nan 8.250 nan 0.000 0.432 119 W N 5.024 126.287 121.300 -0.061 0.000 2.797 119 W HA 0.143 4.803 4.660 -0.000 0.000 0.371 119 W C 1.254 177.738 176.519 -0.058 0.000 1.334 119 W CA -0.350 56.950 57.345 -0.076 0.000 1.333 119 W CB 0.627 30.038 29.460 -0.082 0.000 1.445 119 W HN 0.443 nan 8.180 nan 0.000 0.579 120 K N 3.982 124.183 120.400 -0.332 0.000 2.032 120 K HA -0.066 4.254 4.320 -0.000 0.000 0.218 120 K C 1.090 177.336 176.600 -0.590 0.000 1.054 120 K CA 1.795 57.867 56.287 -0.357 0.000 0.941 120 K CB -1.029 31.293 32.500 -0.298 0.000 0.720 120 K HN 0.630 nan 8.250 nan 0.000 0.449 121 G N -1.356 106.713 108.800 -1.218 0.000 2.316 121 G HA2 0.202 4.162 3.960 -0.000 0.000 0.296 121 G HA3 0.202 4.162 3.960 -0.000 0.000 0.296 121 G C -0.197 173.840 174.900 -1.439 0.000 1.399 121 G CA -0.313 43.963 45.100 -1.374 0.000 0.833 121 G HN 0.078 nan 8.290 nan 0.000 0.565 122 L N 0.544 121.307 121.223 -0.766 0.000 2.027 122 L HA 0.244 4.584 4.340 -0.000 0.000 0.206 122 L C 2.684 179.465 176.870 -0.148 0.000 1.074 122 L CA 1.874 56.654 54.840 -0.099 0.000 0.745 122 L CB -0.766 41.409 42.059 0.192 0.000 0.898 122 L HN 0.642 nan 8.230 nan 0.000 0.433 123 I N -0.018 120.440 120.570 -0.187 0.000 2.163 123 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 123 I C 2.096 178.107 176.117 -0.176 0.000 1.085 123 I CA 2.036 63.232 61.300 -0.172 0.000 1.347 123 I CB -0.455 37.438 38.000 -0.179 0.000 1.044 123 I HN 0.458 nan 8.210 nan 0.000 0.408 124 N N -0.483 118.075 118.700 -0.237 0.000 2.300 124 N HA -0.125 4.615 4.740 -0.000 0.000 0.179 124 N C 0.363 175.721 175.510 -0.252 0.000 1.016 124 N CA 0.643 53.572 53.050 -0.201 0.000 0.876 124 N CB 0.235 38.606 38.487 -0.194 0.000 0.979 124 N HN 0.151 nan 8.380 nan 0.000 0.432 125 D N -0.386 119.817 120.400 -0.328 0.000 2.861 125 D HA 0.144 4.784 4.640 -0.000 0.000 0.357 125 D C -1.840 174.480 176.300 0.033 0.000 1.250 125 D CA -2.084 51.792 54.000 -0.206 0.000 0.802 125 D CB 0.626 41.252 40.800 -0.290 0.000 1.141 125 D HN 0.035 nan 8.370 nan 0.000 0.489 126 P HA -0.163 nan 4.420 nan 0.000 0.220 126 P C 0.431 177.798 177.300 0.113 0.000 1.142 126 P CA 1.179 64.325 63.100 0.076 0.000 0.801 126 P CB 0.646 32.353 31.700 0.013 0.000 0.764 127 D N -1.725 118.739 120.400 0.107 0.000 2.454 127 D HA 0.086 4.726 4.640 -0.000 0.000 0.219 127 D C 0.274 176.642 176.300 0.112 0.000 1.081 127 D CA 0.160 54.210 54.000 0.082 0.000 0.867 127 D CB 1.073 41.895 40.800 0.037 0.000 1.054 127 D HN -0.167 nan 8.370 nan 0.000 0.500 128 V N 2.385 122.423 119.914 0.206 0.000 6.472 128 V HA -0.250 3.870 4.120 -0.000 0.000 0.324 128 V C 0.293 176.438 176.094 0.085 0.000 0.493 128 V CA 1.076 63.505 62.300 0.216 0.000 0.721 128 V CB -2.547 29.308 31.823 0.054 0.000 0.485 128 V HN 0.559 nan 8.190 nan 0.000 0.753 129 N N -0.330 118.400 118.700 0.051 0.000 2.110 129 N HA 0.127 4.867 4.740 -0.000 0.000 0.230 129 N C 0.260 175.751 175.510 -0.032 0.000 1.353 129 N CA -0.136 52.919 53.050 0.009 0.000 0.807 129 N CB 0.578 39.069 38.487 0.007 0.000 1.244 129 N HN 0.547 nan 8.380 nan 0.000 0.504 130 N N 0.810 119.458 118.700 -0.086 0.000 2.573 130 N HA -0.119 4.620 4.740 -0.000 0.000 0.275 130 N C -0.778 174.593 175.510 -0.232 0.000 1.208 130 N CA 1.222 54.137 53.050 -0.224 0.000 0.688 130 N CB -0.866 37.558 38.487 -0.106 0.000 0.882 130 N HN 0.528 nan 8.380 nan 0.000 0.548 131 T N 0.851 115.205 114.554 -0.333 0.000 3.010 131 T HA 0.178 4.528 4.350 -0.000 0.000 0.253 131 T C 0.556 175.259 174.700 0.006 0.000 0.939 131 T CA 0.510 62.541 62.100 -0.114 0.000 0.910 131 T CB 0.086 68.928 68.868 -0.043 0.000 1.226 131 T HN 0.401 nan 8.240 nan 0.000 0.508 132 F N 1.699 121.620 119.950 -0.048 0.000 3.034 132 F HA -0.171 4.356 4.527 -0.000 0.000 0.286 132 F C 0.786 176.547 175.800 -0.064 0.000 0.804 132 F CA -0.072 57.885 58.000 -0.071 0.000 1.161 132 F CB -2.368 36.593 39.000 -0.064 0.000 1.317 132 F HN 0.197 nan 8.300 nan 0.000 0.453 133 N N 1.889 120.614 118.700 0.042 0.000 2.747 133 N HA 0.028 4.768 4.740 -0.000 0.000 0.252 133 N C 1.603 177.107 175.510 -0.011 0.000 1.352 133 N CA 0.479 53.541 53.050 0.020 0.000 0.960 133 N CB -0.419 38.068 38.487 0.000 0.000 1.303 133 N HN 0.553 nan 8.380 nan 0.000 0.518 134 I N -0.201 120.362 120.570 -0.011 0.000 2.191 134 I HA -0.456 3.714 4.170 -0.000 0.000 0.248 134 I C 1.952 178.015 176.117 -0.089 0.000 1.061 134 I CA 1.136 62.398 61.300 -0.063 0.000 1.329 134 I CB -0.240 37.722 38.000 -0.063 0.000 1.024 134 I HN 0.339 nan 8.210 nan 0.000 0.423 135 N N 0.795 119.461 118.700 -0.057 0.000 2.084 135 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 135 N C 1.836 177.316 175.510 -0.050 0.000 1.030 135 N CA 1.426 54.444 53.050 -0.054 0.000 0.849 135 N CB -0.285 38.192 38.487 -0.017 0.000 1.012 135 N HN 0.444 nan 8.380 nan 0.000 0.423 136 K N 0.579 120.958 120.400 -0.034 0.000 2.217 136 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 136 K C 1.946 178.520 176.600 -0.043 0.000 1.051 136 K CA 1.076 57.347 56.287 -0.026 0.000 0.952 136 K CB -0.200 32.293 32.500 -0.012 0.000 0.736 136 K HN 0.107 nan 8.250 nan 0.000 0.453 137 G N 1.547 110.309 108.800 -0.064 0.000 2.433 137 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 137 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 137 G C 1.446 176.275 174.900 -0.118 0.000 1.186 137 G CA 0.639 45.688 45.100 -0.085 0.000 0.779 137 G HN 0.213 nan 8.290 nan 0.000 0.543 138 L N 0.024 121.151 121.223 -0.160 0.000 2.131 138 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 138 L C 3.139 179.937 176.870 -0.121 0.000 1.092 138 L CA 1.013 55.729 54.840 -0.207 0.000 0.759 138 L CB -0.379 41.482 42.059 -0.329 0.000 0.903 138 L HN 0.326 nan 8.230 nan 0.000 0.435 139 Q N -0.737 119.020 119.800 -0.071 0.000 2.083 139 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 139 Q C 2.450 178.429 176.000 -0.035 0.000 0.969 139 Q CA 1.661 57.445 55.803 -0.031 0.000 0.838 139 Q CB -0.048 28.683 28.738 -0.012 0.000 0.900 139 Q HN 0.435 nan 8.270 nan 0.000 0.436 140 S N 1.135 116.812 115.700 -0.038 0.000 2.348 140 S HA -0.177 4.293 4.470 -0.000 0.000 0.221 140 S C 2.103 176.677 174.600 -0.044 0.000 1.033 140 S CA 0.996 59.185 58.200 -0.020 0.000 1.010 140 S CB -0.438 62.762 63.200 -0.001 0.000 0.891 140 S HN 0.496 nan 8.310 nan 0.000 0.442 141 A N 2.252 125.005 122.820 -0.111 0.000 1.852 141 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 141 A C 2.120 179.503 177.584 -0.335 0.000 1.215 141 A CA 2.038 53.924 52.037 -0.252 0.000 0.641 141 A CB -0.837 17.958 19.000 -0.342 0.000 0.838 141 A HN 0.426 nan 8.150 nan 0.000 0.450 142 R N -1.156 119.192 120.500 -0.253 0.000 2.091 142 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 142 R C 2.485 178.782 176.300 -0.005 0.000 1.136 142 R CA 2.057 58.068 56.100 -0.148 0.000 0.959 142 R CB -0.289 29.986 30.300 -0.042 0.000 0.856 142 R HN 0.626 nan 8.270 nan 0.000 0.437 143 Q N 0.853 120.656 119.800 0.005 0.000 2.030 143 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 143 Q C 1.988 178.040 176.000 0.088 0.000 0.986 143 Q CA 1.894 57.723 55.803 0.044 0.000 0.843 143 Q CB -0.582 28.173 28.738 0.028 0.000 0.904 143 Q HN 0.351 nan 8.270 nan 0.000 0.420 144 L N -0.332 120.952 121.223 0.101 0.000 1.963 144 L HA -0.194 4.146 4.340 -0.000 0.000 0.220 144 L C 2.033 179.080 176.870 0.295 0.000 1.076 144 L CA 2.075 57.022 54.840 0.178 0.000 0.772 144 L CB -1.095 41.095 42.059 0.217 0.000 0.892 144 L HN 0.293 nan 8.230 nan 0.000 0.435 145 F N -0.578 119.388 119.950 0.027 0.000 2.147 145 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 145 F C 2.494 178.310 175.800 0.028 0.000 1.084 145 F CA 1.530 59.546 58.000 0.027 0.000 1.268 145 F CB -1.486 37.531 39.000 0.028 0.000 1.009 145 F HN -0.001 nan 8.300 nan 0.000 0.486 146 V N 0.220 120.271 119.914 0.228 0.000 2.307 146 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 146 V C 2.236 178.387 176.094 0.095 0.000 1.045 146 V CA 1.829 64.209 62.300 0.133 0.000 1.024 146 V CB -0.670 31.212 31.823 0.099 0.000 0.651 146 V HN 0.317 nan 8.190 nan 0.000 0.449 147 N N 0.509 119.265 118.700 0.093 0.000 2.069 147 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 147 N C 1.847 177.390 175.510 0.054 0.000 1.031 147 N CA 1.612 54.702 53.050 0.065 0.000 0.852 147 N CB -0.398 38.126 38.487 0.061 0.000 1.018 147 N HN 0.396 nan 8.380 nan 0.000 0.423 148 L N 0.783 122.041 121.223 0.059 0.000 1.988 148 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 148 L C 2.669 179.551 176.870 0.019 0.000 1.071 148 L CA 1.773 56.631 54.840 0.030 0.000 0.744 148 L CB -1.397 40.664 42.059 0.003 0.000 0.893 148 L HN 0.291 nan 8.230 nan 0.000 0.433 149 T N -3.077 111.488 114.554 0.018 0.000 2.946 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.271 149 T C 1.527 176.244 174.700 0.028 0.000 1.104 149 T CA 1.616 63.725 62.100 0.016 0.000 1.114 149 T CB -0.619 68.265 68.868 0.026 0.000 0.867 149 T HN 0.240 nan 8.240 nan 0.000 0.513 150 N N 1.885 120.607 118.700 0.036 0.000 2.331 150 N HA 0.015 4.755 4.740 -0.000 0.000 0.180 150 N C 1.476 177.002 175.510 0.026 0.000 1.019 150 N CA 0.961 54.031 53.050 0.034 0.000 0.881 150 N CB -0.499 38.011 38.487 0.038 0.000 0.972 150 N HN 0.822 nan 8.380 nan 0.000 0.435 151 I N -4.059 116.525 120.570 0.024 0.000 3.858 151 I HA 0.464 4.634 4.170 -0.000 0.000 0.325 151 I C 0.866 176.993 176.117 0.017 0.000 1.403 151 I CA 0.130 61.442 61.300 0.020 0.000 1.169 151 I CB -0.274 37.737 38.000 0.018 0.000 1.077 151 I HN 0.063 nan 8.210 nan 0.000 0.403 152 G N 2.047 110.857 108.800 0.017 0.000 2.143 152 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 152 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 152 G C -0.305 174.602 174.900 0.012 0.000 0.981 152 G CA 0.284 45.393 45.100 0.015 0.000 0.665 152 G HN 0.450 nan 8.290 nan 0.000 0.528 153 L N 1.613 122.842 121.223 0.010 0.000 2.276 153 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 153 L C -1.996 174.869 176.870 -0.008 0.000 1.024 153 L CA -2.569 52.275 54.840 0.007 0.000 0.826 153 L CB 1.104 43.171 42.059 0.014 0.000 1.211 153 L HN -0.122 nan 8.230 nan 0.000 0.422 154 P HA 0.260 nan 4.420 nan 0.000 0.270 154 P C -0.954 176.312 177.300 -0.056 0.000 1.223 154 P CA 0.049 63.133 63.100 -0.027 0.000 0.785 154 P CB 0.560 32.254 31.700 -0.010 0.000 0.923 155 I N -2.257 118.246 120.570 -0.111 0.000 2.828 155 I HA 0.890 5.060 4.170 -0.000 0.000 0.302 155 I C -0.347 175.675 176.117 -0.159 0.000 1.101 155 I CA -1.062 60.133 61.300 -0.175 0.000 1.031 155 I CB 2.566 40.337 38.000 -0.383 0.000 1.231 155 I HN 0.315 nan 8.210 nan 0.000 0.427 156 G N 1.573 110.335 108.800 -0.064 0.000 2.524 156 G HA2 0.667 4.627 3.960 -0.000 0.000 0.310 156 G HA3 0.667 4.627 3.960 -0.000 0.000 0.310 156 G C -1.594 173.285 174.900 -0.035 0.000 1.279 156 G CA -0.588 44.559 45.100 0.077 0.000 0.974 156 G HN 0.728 nan 8.290 nan 0.000 0.484 157 S N -0.687 114.890 115.700 -0.205 0.000 2.638 157 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 157 S C -1.235 173.054 174.600 -0.519 0.000 1.157 157 S CA -0.661 57.348 58.200 -0.319 0.000 0.826 157 S CB 1.999 65.151 63.200 -0.079 0.000 1.139 157 S HN 0.634 nan 8.310 nan 0.000 0.474 158 E N 1.922 121.671 120.200 -0.752 0.000 2.227 158 E HA 0.260 4.610 4.350 -0.000 0.000 0.282 158 E C -0.605 175.854 176.600 -0.235 0.000 1.015 158 E CA -0.588 55.490 56.400 -0.537 0.000 0.823 158 E CB 0.536 29.878 29.700 -0.596 0.000 1.081 158 E HN 0.476 nan 8.360 nan 0.000 0.396 159 M N 6.622 126.141 119.600 -0.135 0.000 2.775 159 M HA 0.037 4.517 4.480 -0.000 0.000 0.313 159 M C 0.588 176.922 176.300 0.056 0.000 1.429 159 M CA -0.090 55.199 55.300 -0.019 0.000 1.494 159 M CB -0.207 32.398 32.600 0.009 0.000 1.274 159 M HN 0.596 nan 8.290 nan 0.000 0.491 160 L N 1.432 122.672 121.223 0.027 0.000 1.948 160 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 160 L C 0.968 177.922 176.870 0.141 0.000 1.074 160 L CA 1.886 56.768 54.840 0.070 0.000 0.753 160 L CB -1.593 40.471 42.059 0.008 0.000 0.888 160 L HN 0.513 nan 8.230 nan 0.000 0.432 161 D N -2.572 117.843 120.400 0.025 0.000 2.668 161 D HA 0.220 4.860 4.640 -0.000 0.000 0.249 161 D C 0.719 176.949 176.300 -0.116 0.000 1.150 161 D CA 0.109 54.077 54.000 -0.052 0.000 1.090 161 D CB 0.240 41.028 40.800 -0.021 0.000 1.244 161 D HN 0.068 nan 8.370 nan 0.000 0.636 162 T N -2.935 111.553 114.554 -0.110 0.000 3.186 162 T HA 0.347 4.697 4.350 -0.000 0.000 0.257 162 T C 0.962 175.686 174.700 0.040 0.000 1.029 162 T CA -0.168 61.889 62.100 -0.073 0.000 0.916 162 T CB -0.661 68.153 68.868 -0.091 0.000 1.041 162 T HN 0.429 nan 8.240 nan 0.000 0.562 163 I N -0.266 120.338 120.570 0.058 0.000 3.739 163 I HA 0.088 4.257 4.170 -0.000 0.000 0.272 163 I C 2.362 178.606 176.117 0.211 0.000 1.167 163 I CA -0.060 61.320 61.300 0.134 0.000 1.386 163 I CB -0.124 37.958 38.000 0.136 0.000 1.490 163 I HN 0.116 nan 8.210 nan 0.000 0.452 164 S N 1.962 117.738 115.700 0.128 0.000 2.392 164 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 164 S C -0.692 174.013 174.600 0.175 0.000 1.041 164 S CA 1.877 60.144 58.200 0.113 0.000 1.026 164 S CB -1.344 61.855 63.200 -0.002 0.000 0.845 164 S HN 0.266 nan 8.310 nan 0.000 0.465 165 P HA -0.106 nan 4.420 nan 0.000 0.216 165 P C 1.564 178.950 177.300 0.144 0.000 1.150 165 P CA 0.962 64.150 63.100 0.147 0.000 0.837 165 P CB -0.055 31.713 31.700 0.113 0.000 0.786 166 Q N -1.802 118.066 119.800 0.115 0.000 2.226 166 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 166 Q C 1.703 177.664 176.000 -0.065 0.000 0.975 166 Q CA 1.509 57.311 55.803 -0.002 0.000 0.866 166 Q CB -0.621 28.064 28.738 -0.089 0.000 0.915 166 Q HN 0.468 nan 8.270 nan 0.000 0.440 167 Y N -0.859 119.444 120.300 0.005 0.000 2.544 167 Y HA 0.007 4.557 4.550 -0.000 0.000 0.286 167 Y C 1.664 177.548 175.900 -0.026 0.000 1.141 167 Y CA 0.579 58.668 58.100 -0.018 0.000 1.299 167 Y CB 0.447 38.876 38.460 -0.052 0.000 1.030 167 Y HN -0.000 nan 8.280 nan 0.000 0.543 168 L N -2.865 118.447 121.223 0.148 0.000 3.284 168 L HA 0.363 4.702 4.340 -0.000 0.000 0.294 168 L C 2.148 179.163 176.870 0.242 0.000 1.183 168 L CA 0.476 55.402 54.840 0.143 0.000 1.056 168 L CB -0.389 41.672 42.059 0.002 0.000 1.513 168 L HN -0.083 nan 8.230 nan 0.000 0.601 169 A N 1.661 124.622 122.820 0.234 0.000 1.940 169 A HA -0.309 4.011 4.320 -0.000 0.000 0.221 169 A C 1.947 179.708 177.584 0.295 0.000 1.190 169 A CA 2.464 54.699 52.037 0.329 0.000 0.647 169 A CB -0.742 18.396 19.000 0.231 0.000 0.821 169 A HN 0.649 nan 8.150 nan 0.000 0.457 170 D N -0.190 120.322 120.400 0.187 0.000 2.311 170 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 170 D C 1.491 177.883 176.300 0.153 0.000 0.972 170 D CA 1.264 55.353 54.000 0.149 0.000 0.887 170 D CB -0.351 40.506 40.800 0.096 0.000 0.915 170 D HN 0.552 nan 8.370 nan 0.000 0.497 171 L N 0.170 121.502 121.223 0.181 0.000 2.638 171 L HA 0.171 4.510 4.340 -0.000 0.000 0.232 171 L C 0.518 177.425 176.870 0.062 0.000 1.099 171 L CA -0.183 54.745 54.840 0.147 0.000 0.883 171 L CB 1.004 43.197 42.059 0.223 0.000 1.136 171 L HN -0.195 nan 8.230 nan 0.000 0.492 172 V N -0.064 119.875 119.914 0.043 0.000 2.546 172 V HA 0.110 4.230 4.120 -0.000 0.000 0.284 172 V C 1.004 176.932 176.094 -0.278 0.000 1.050 172 V CA 0.308 62.471 62.300 -0.227 0.000 0.981 172 V CB 1.632 33.198 31.823 -0.427 0.000 0.990 172 V HN 0.187 nan 8.190 nan 0.000 0.474 173 S N 3.519 119.064 115.700 -0.259 0.000 2.497 173 S HA 0.280 4.750 4.470 -0.000 0.000 0.218 173 S C -0.122 174.441 174.600 -0.061 0.000 1.023 173 S CA 0.127 58.281 58.200 -0.076 0.000 0.913 173 S CB 0.281 63.486 63.200 0.007 0.000 0.800 173 S HN 0.616 nan 8.310 nan 0.000 0.505 174 F N 1.134 120.836 119.950 -0.412 0.000 2.581 174 F HA 0.693 5.220 4.527 -0.000 0.000 0.311 174 F C -0.548 174.998 175.800 -0.424 0.000 1.113 174 F CA -0.668 57.171 58.000 -0.269 0.000 0.935 174 F CB 1.300 40.263 39.000 -0.062 0.000 1.232 174 F HN -0.011 nan 8.300 nan 0.000 0.445 175 G N 2.963 110.952 108.800 -1.351 0.000 2.617 175 G HA2 0.739 4.698 3.960 -0.000 0.000 0.306 175 G HA3 0.739 4.698 3.960 -0.000 0.000 0.306 175 G C -2.095 172.097 174.900 -1.180 0.000 1.360 175 G CA -0.674 43.834 45.100 -0.987 0.000 0.983 175 G HN 1.029 nan 8.290 nan 0.000 0.496 176 A N 2.450 124.817 122.820 -0.755 0.000 2.343 176 A HA 0.700 5.020 4.320 -0.000 0.000 0.308 176 A C -0.493 176.933 177.584 -0.263 0.000 1.092 176 A CA -0.603 51.169 52.037 -0.443 0.000 0.751 176 A CB 1.005 19.981 19.000 -0.039 0.000 1.203 176 A HN 0.561 nan 8.150 nan 0.000 0.452 177 I N 2.923 123.328 120.570 -0.274 0.000 2.371 177 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 177 I C 1.357 177.463 176.117 -0.019 0.000 1.028 177 I CA 0.105 61.334 61.300 -0.119 0.000 1.345 177 I CB 0.414 38.393 38.000 -0.034 0.000 1.407 177 I HN 0.800 nan 8.210 nan 0.000 0.501 178 G N 4.320 113.107 108.800 -0.021 0.000 2.750 178 G HA2 0.210 4.170 3.960 -0.000 0.000 0.250 178 G HA3 0.210 4.170 3.960 -0.000 0.000 0.250 178 G C 0.972 175.883 174.900 0.017 0.000 1.230 178 G CA 0.249 45.359 45.100 0.017 0.000 0.883 178 G HN 0.795 nan 8.290 nan 0.000 0.573 179 A N 0.044 122.879 122.820 0.026 0.000 1.968 179 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 179 A C 2.281 179.857 177.584 -0.014 0.000 1.169 179 A CA 1.111 53.161 52.037 0.022 0.000 0.638 179 A CB -0.143 18.871 19.000 0.024 0.000 0.812 179 A HN 0.643 nan 8.150 nan 0.000 0.446 180 R N -0.154 120.322 120.500 -0.041 0.000 2.313 180 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 180 R C 0.833 177.069 176.300 -0.107 0.000 0.958 180 R CA 1.216 57.280 56.100 -0.061 0.000 1.047 180 R CB -0.213 30.053 30.300 -0.057 0.000 0.955 180 R HN 0.639 nan 8.270 nan 0.000 0.481 181 T N -4.952 109.513 114.554 -0.148 0.000 3.016 181 T HA 0.081 4.431 4.350 -0.000 0.000 0.271 181 T C 1.569 176.178 174.700 -0.152 0.000 0.968 181 T CA -0.172 61.760 62.100 -0.281 0.000 0.891 181 T CB 0.484 68.934 68.868 -0.698 0.000 1.149 181 T HN -0.141 nan 8.240 nan 0.000 0.524 182 T N 2.768 117.298 114.554 -0.040 0.000 2.778 182 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 182 T C 1.644 176.284 174.700 -0.101 0.000 1.050 182 T CA 1.597 63.699 62.100 0.005 0.000 1.137 182 T CB -0.233 68.653 68.868 0.031 0.000 0.860 182 T HN 0.552 nan 8.240 nan 0.000 0.468 183 E N 0.715 120.866 120.200 -0.081 0.000 2.299 183 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 183 E C 0.945 177.504 176.600 -0.067 0.000 0.998 183 E CA -0.151 56.199 56.400 -0.083 0.000 0.851 183 E CB 0.142 29.806 29.700 -0.060 0.000 0.795 183 E HN 0.192 nan 8.360 nan 0.000 0.492 184 S N 1.172 116.844 115.700 -0.045 0.000 2.509 184 S HA -0.075 4.395 4.470 -0.000 0.000 0.287 184 S C 0.968 175.573 174.600 0.010 0.000 1.248 184 S CA -0.232 57.973 58.200 0.009 0.000 1.089 184 S CB 0.883 64.133 63.200 0.083 0.000 0.900 184 S HN 0.138 nan 8.310 nan 0.000 0.496 185 Q N 4.760 124.538 119.800 -0.036 0.000 2.077 185 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 185 Q C 1.729 177.649 176.000 -0.134 0.000 0.989 185 Q CA 2.132 57.879 55.803 -0.094 0.000 0.853 185 Q CB -0.507 28.181 28.738 -0.083 0.000 0.907 185 Q HN 0.805 nan 8.270 nan 0.000 0.418 186 L N -0.117 121.048 121.223 -0.097 0.000 2.081 186 L HA -0.208 4.131 4.340 -0.000 0.000 0.212 186 L C 1.621 178.308 176.870 -0.304 0.000 1.080 186 L CA 2.200 56.915 54.840 -0.209 0.000 0.754 186 L CB -0.635 41.333 42.059 -0.151 0.000 0.893 186 L HN 0.405 nan 8.230 nan 0.000 0.433 187 H N -1.580 117.404 119.070 -0.144 0.000 2.535 187 H HA 0.118 4.674 4.556 -0.000 0.000 0.273 187 H C 2.214 177.525 175.328 -0.028 0.000 0.983 187 H CA 0.753 56.750 56.048 -0.086 0.000 1.238 187 H CB 0.086 29.848 29.762 -0.001 0.000 1.412 187 H HN 0.298 nan 8.280 nan 0.000 0.562 188 R N 0.435 120.945 120.500 0.018 0.000 2.075 188 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 188 R C 1.766 177.993 176.300 -0.122 0.000 1.114 188 R CA 1.250 57.352 56.100 0.003 0.000 0.972 188 R CB 0.054 30.271 30.300 -0.138 0.000 0.869 188 R HN 0.467 nan 8.270 nan 0.000 0.437 189 E N 0.885 120.863 120.200 -0.370 0.000 2.106 189 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 189 E C 1.959 178.340 176.600 -0.365 0.000 0.984 189 E CA 0.890 57.014 56.400 -0.459 0.000 0.806 189 E CB -0.131 29.214 29.700 -0.592 0.000 0.750 189 E HN 0.116 nan 8.360 nan 0.000 0.458 190 L N 1.058 121.993 121.223 -0.479 0.000 2.046 190 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 190 L C 2.232 179.024 176.870 -0.130 0.000 1.077 190 L CA 1.943 56.559 54.840 -0.373 0.000 0.747 190 L CB -0.384 41.462 42.059 -0.355 0.000 0.896 190 L HN 0.047 nan 8.230 nan 0.000 0.432 191 A N -0.841 121.947 122.820 -0.053 0.000 1.930 191 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 191 A C 2.368 179.961 177.584 0.015 0.000 1.175 191 A CA 1.460 53.486 52.037 -0.020 0.000 0.627 191 A CB -1.091 17.958 19.000 0.082 0.000 0.815 191 A HN 0.653 nan 8.150 nan 0.000 0.443 192 S N -1.115 114.642 115.700 0.095 0.000 2.584 192 S HA 0.191 4.661 4.470 -0.000 0.000 0.240 192 S C 1.225 175.883 174.600 0.096 0.000 0.975 192 S CA 1.077 59.370 58.200 0.154 0.000 0.949 192 S CB -0.331 63.088 63.200 0.364 0.000 0.761 192 S HN 0.796 nan 8.310 nan 0.000 0.536 193 G N 0.095 108.922 108.800 0.045 0.000 3.581 193 G HA2 0.393 4.353 3.960 -0.000 0.000 0.248 193 G HA3 0.393 4.353 3.960 -0.000 0.000 0.248 193 G C 0.027 174.868 174.900 -0.099 0.000 1.037 193 G CA -0.485 44.628 45.100 0.021 0.000 0.902 193 G HN 0.409 nan 8.290 nan 0.000 0.512 194 L N 1.262 122.355 121.223 -0.216 0.000 2.417 194 L HA 0.237 4.577 4.340 -0.000 0.000 0.268 194 L C 1.067 177.599 176.870 -0.564 0.000 1.158 194 L CA -0.344 54.192 54.840 -0.507 0.000 0.819 194 L CB 1.549 43.149 42.059 -0.764 0.000 1.112 194 L HN -0.018 nan 8.230 nan 0.000 0.458 195 S N 1.979 117.272 115.700 -0.678 0.000 2.803 195 S HA 0.208 4.678 4.470 -0.000 0.000 0.228 195 S C -0.387 174.108 174.600 -0.175 0.000 0.953 195 S CA -0.094 57.908 58.200 -0.329 0.000 0.983 195 S CB -0.702 62.428 63.200 -0.117 0.000 0.784 195 S HN 0.457 nan 8.310 nan 0.000 0.498 196 F N -1.803 118.184 119.950 0.062 0.000 2.789 196 F HA 0.701 5.228 4.527 -0.000 0.000 0.319 196 F C -3.518 172.361 175.800 0.133 0.000 1.168 196 F CA -3.449 54.615 58.000 0.106 0.000 0.934 196 F CB -0.184 38.862 39.000 0.077 0.000 1.375 196 F HN -0.358 nan 8.300 nan 0.000 0.480 197 P HA 0.382 nan 4.420 nan 0.000 0.275 197 P C -1.104 176.405 177.300 0.348 0.000 1.227 197 P CA -0.254 63.144 63.100 0.497 0.000 0.781 197 P CB 1.388 33.439 31.700 0.586 0.000 0.906 198 V N 3.276 123.252 119.914 0.104 0.000 2.487 198 V HA 0.626 4.746 4.120 -0.000 0.000 0.298 198 V C 0.622 176.296 176.094 -0.700 0.000 1.028 198 V CA -0.461 61.648 62.300 -0.318 0.000 0.860 198 V CB 1.794 33.387 31.823 -0.384 0.000 0.991 198 V HN 0.702 nan 8.190 nan 0.000 0.427 199 G N 3.531 111.806 108.800 -0.875 0.000 2.335 199 G HA2 0.626 4.586 3.960 -0.000 0.000 0.316 199 G HA3 0.626 4.586 3.960 -0.000 0.000 0.316 199 G C -1.128 173.397 174.900 -0.624 0.000 1.129 199 G CA -0.253 44.194 45.100 -1.087 0.000 0.899 199 G HN 0.389 nan 8.290 nan 0.000 0.448 200 F N 1.720 121.514 119.950 -0.260 0.000 2.404 200 F HA 0.378 4.905 4.527 -0.000 0.000 0.354 200 F C 1.010 176.788 175.800 -0.037 0.000 1.122 200 F CA -0.587 57.351 58.000 -0.104 0.000 1.080 200 F CB 1.837 40.796 39.000 -0.068 0.000 1.131 200 F HN 0.190 nan 8.300 nan 0.000 0.471 201 K N 3.534 124.042 120.400 0.180 0.000 2.185 201 K HA 0.168 4.488 4.320 -0.000 0.000 0.271 201 K C 0.256 176.930 176.600 0.123 0.000 1.013 201 K CA -0.739 55.633 56.287 0.142 0.000 0.943 201 K CB 0.640 33.215 32.500 0.125 0.000 0.998 201 K HN 0.675 nan 8.250 nan 0.000 0.468 202 N N 0.278 119.041 118.700 0.106 0.000 2.415 202 N HA -0.009 4.731 4.740 -0.000 0.000 0.248 202 N C 0.257 175.800 175.510 0.054 0.000 1.271 202 N CA -0.400 52.695 53.050 0.076 0.000 0.913 202 N CB 0.331 38.865 38.487 0.077 0.000 1.129 202 N HN 0.563 nan 8.380 nan 0.000 0.444 203 G N -0.344 108.476 108.800 0.033 0.000 2.464 203 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.231 203 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.231 203 G C 1.274 176.187 174.900 0.023 0.000 1.267 203 G CA 0.177 45.288 45.100 0.018 0.000 0.863 203 G HN 0.754 nan 8.290 nan 0.000 0.559 204 T N -1.358 113.203 114.554 0.012 0.000 3.077 204 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 204 T C 1.056 175.764 174.700 0.013 0.000 1.146 204 T CA 1.282 63.388 62.100 0.011 0.000 1.091 204 T CB -0.019 68.848 68.868 -0.002 0.000 0.892 204 T HN 0.636 nan 8.240 nan 0.000 0.533 205 D N 0.402 120.810 120.400 0.014 0.000 2.587 205 D HA 0.265 4.905 4.640 -0.000 0.000 0.233 205 D C 1.487 177.800 176.300 0.022 0.000 1.213 205 D CA 0.083 54.092 54.000 0.015 0.000 0.827 205 D CB -0.398 40.407 40.800 0.009 0.000 1.006 205 D HN 0.430 nan 8.370 nan 0.000 0.490 206 G N 1.333 110.151 108.800 0.030 0.000 2.270 206 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.268 206 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.268 206 G C 0.664 175.588 174.900 0.040 0.000 0.982 206 G CA 1.021 46.144 45.100 0.039 0.000 0.628 206 G HN 0.676 nan 8.290 nan 0.000 0.544 207 T N -1.387 113.185 114.554 0.031 0.000 2.913 207 T HA 0.566 4.916 4.350 -0.000 0.000 0.297 207 T C 1.035 175.755 174.700 0.033 0.000 1.029 207 T CA 0.163 62.280 62.100 0.029 0.000 1.104 207 T CB 2.100 70.979 68.868 0.018 0.000 0.964 207 T HN 0.660 nan 8.240 nan 0.000 0.532 208 L N 1.282 122.526 121.223 0.036 0.000 2.693 208 L HA 0.357 4.697 4.340 -0.000 0.000 0.235 208 L C 1.495 178.382 176.870 0.028 0.000 1.127 208 L CA 0.540 55.406 54.840 0.043 0.000 0.914 208 L CB -0.687 41.405 42.059 0.056 0.000 1.193 208 L HN 0.600 nan 8.230 nan 0.000 0.502 209 N N -0.286 118.423 118.700 0.015 0.000 2.106 209 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 209 N C 1.939 177.437 175.510 -0.020 0.000 1.029 209 N CA 1.911 54.962 53.050 0.002 0.000 0.848 209 N CB -0.585 37.902 38.487 -0.001 0.000 1.007 209 N HN 0.340 nan 8.380 nan 0.000 0.423 210 V N -1.364 118.533 119.914 -0.028 0.000 2.392 210 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 210 V C 2.108 178.139 176.094 -0.105 0.000 1.059 210 V CA 1.811 64.073 62.300 -0.063 0.000 1.051 210 V CB -1.310 30.482 31.823 -0.053 0.000 0.658 210 V HN 0.283 nan 8.190 nan 0.000 0.455 211 A N -0.036 122.750 122.820 -0.057 0.000 1.968 211 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 211 A C 2.328 179.870 177.584 -0.071 0.000 1.169 211 A CA 1.692 53.693 52.037 -0.061 0.000 0.638 211 A CB -0.632 18.407 19.000 0.065 0.000 0.812 211 A HN 0.428 nan 8.150 nan 0.000 0.446 212 V N 0.622 120.521 119.914 -0.025 0.000 2.548 212 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 212 V C 1.854 177.920 176.094 -0.046 0.000 1.055 212 V CA 2.093 64.394 62.300 0.001 0.000 1.065 212 V CB -0.577 31.261 31.823 0.024 0.000 0.681 212 V HN 0.523 nan 8.190 nan 0.000 0.462 213 D N 0.368 120.713 120.400 -0.091 0.000 2.234 213 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 213 D C 2.209 178.387 176.300 -0.203 0.000 0.962 213 D CA 1.334 55.268 54.000 -0.110 0.000 0.855 213 D CB -0.055 40.686 40.800 -0.099 0.000 0.951 213 D HN 0.445 nan 8.370 nan 0.000 0.500 214 A N 0.842 123.430 122.820 -0.388 0.000 1.858 214 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 214 A C 2.549 179.781 177.584 -0.585 0.000 1.190 214 A CA 1.244 52.806 52.037 -0.791 0.000 0.617 214 A CB -1.036 16.942 19.000 -1.703 0.000 0.827 214 A HN 0.324 nan 8.150 nan 0.000 0.443 215 C N -0.681 118.428 119.300 -0.317 0.000 2.413 215 C HA -0.134 4.325 4.460 -0.000 0.000 0.276 215 C C 2.950 178.004 174.990 0.107 0.000 1.248 215 C CA 1.203 60.285 59.018 0.107 0.000 1.742 215 C CB -1.205 26.649 27.740 0.189 0.000 2.017 215 C HN 0.597 nan 8.230 nan 0.000 0.481 216 Q N 0.720 120.546 119.800 0.043 0.000 2.050 216 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 216 Q C 2.570 178.652 176.000 0.135 0.000 0.980 216 Q CA 2.083 57.940 55.803 0.090 0.000 0.840 216 Q CB -0.882 27.876 28.738 0.034 0.000 0.898 216 Q HN 0.735 nan 8.270 nan 0.000 0.424 217 A N 1.286 124.134 122.820 0.047 0.000 1.858 217 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 217 A C 2.334 180.105 177.584 0.311 0.000 1.190 217 A CA 2.037 54.137 52.037 0.106 0.000 0.617 217 A CB -0.855 18.141 19.000 -0.006 0.000 0.827 217 A HN 0.378 nan 8.150 nan 0.000 0.443 218 A N -0.436 122.523 122.820 0.231 0.000 2.131 218 A HA 0.166 4.485 4.320 -0.000 0.000 0.220 218 A C 2.265 180.005 177.584 0.260 0.000 1.158 218 A CA 1.864 54.076 52.037 0.292 0.000 0.665 218 A CB -0.738 18.477 19.000 0.358 0.000 0.795 218 A HN 1.058 nan 8.150 nan 0.000 0.460 219 A N -1.116 121.856 122.820 0.253 0.000 2.016 219 A HA 0.148 4.467 4.320 -0.000 0.000 0.217 219 A C 1.054 178.694 177.584 0.094 0.000 1.162 219 A CA 0.600 52.737 52.037 0.167 0.000 0.662 219 A CB -0.378 18.719 19.000 0.162 0.000 0.812 219 A HN 0.602 nan 8.150 nan 0.000 0.450 220 H N -0.765 118.314 119.070 0.015 0.000 2.534 220 H HA 0.470 5.026 4.556 -0.000 0.000 0.364 220 H C 0.456 175.631 175.328 -0.255 0.000 1.328 220 H CA 0.167 56.140 56.048 -0.125 0.000 1.415 220 H CB 0.677 30.325 29.762 -0.190 0.000 1.573 220 H HN 0.166 nan 8.280 nan 0.000 0.601 221 S N 0.866 116.464 115.700 -0.169 0.000 2.537 221 S HA 0.222 4.692 4.470 -0.000 0.000 0.275 221 S C -0.893 173.516 174.600 -0.320 0.000 1.272 221 S CA -0.575 57.536 58.200 -0.148 0.000 1.050 221 S CB -0.036 63.136 63.200 -0.046 0.000 0.961 221 S HN 0.520 nan 8.310 nan 0.000 0.496 222 H N 2.437 121.611 119.070 0.172 0.000 2.797 222 H HA 0.370 4.926 4.556 -0.000 0.000 0.372 222 H C -1.141 174.314 175.328 0.212 0.000 1.168 222 H CA -0.556 55.628 56.048 0.227 0.000 1.163 222 H CB 1.419 31.324 29.762 0.238 0.000 1.778 222 H HN 0.704 nan 8.280 nan 0.000 0.551 223 H N 1.565 120.804 119.070 0.282 0.000 2.792 223 H HA 0.246 4.802 4.556 -0.000 0.000 0.298 223 H C -0.808 174.641 175.328 0.202 0.000 1.042 223 H CA -0.419 55.710 56.048 0.135 0.000 1.300 223 H CB 0.059 29.864 29.762 0.072 0.000 1.431 223 H HN 0.380 nan 8.280 nan 0.000 0.496 224 F N 0.013 119.999 119.950 0.059 0.000 2.631 224 F HA 0.643 5.170 4.527 -0.000 0.000 0.328 224 F C -0.883 174.922 175.800 0.007 0.000 1.067 224 F CA -1.539 56.483 58.000 0.036 0.000 0.969 224 F CB 1.374 40.377 39.000 0.004 0.000 1.332 224 F HN 0.067 nan 8.300 nan 0.000 0.490 225 M N 2.056 121.784 119.600 0.214 0.000 2.080 225 M HA 0.557 5.037 4.480 -0.000 0.000 0.350 225 M C 0.047 176.449 176.300 0.170 0.000 1.173 225 M CA -0.128 55.218 55.300 0.077 0.000 1.052 225 M CB 0.988 33.637 32.600 0.081 0.000 1.577 225 M HN 0.985 nan 8.290 nan 0.000 0.455 226 G N 1.771 110.579 108.800 0.014 0.000 3.176 226 G HA2 0.768 4.727 3.960 -0.000 0.000 0.272 226 G HA3 0.768 4.727 3.960 -0.000 0.000 0.272 226 G C -1.329 173.585 174.900 0.023 0.000 1.349 226 G CA -0.617 44.545 45.100 0.103 0.000 0.953 226 G HN 0.631 nan 8.290 nan 0.000 0.559 227 V N -1.068 118.868 119.914 0.037 0.000 2.628 227 V HA 0.833 4.953 4.120 -0.000 0.000 0.306 227 V C 0.466 176.549 176.094 -0.019 0.000 1.045 227 V CA 0.171 62.479 62.300 0.014 0.000 0.905 227 V CB 1.052 32.901 31.823 0.043 0.000 0.997 227 V HN 1.238 nan 8.190 nan 0.000 0.436 228 T N 1.525 116.061 114.554 -0.030 0.000 2.732 228 T HA 0.344 4.693 4.350 -0.000 0.000 0.287 228 T C 0.932 175.592 174.700 -0.067 0.000 0.993 228 T CA -0.378 61.689 62.100 -0.055 0.000 0.966 228 T CB 0.572 69.412 68.868 -0.047 0.000 1.047 228 T HN 0.706 nan 8.240 nan 0.000 0.527 229 K N -0.220 120.114 120.400 -0.109 0.000 2.360 229 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 229 K C 1.238 177.818 176.600 -0.033 0.000 1.046 229 K CA 1.200 57.404 56.287 -0.139 0.000 0.945 229 K CB -0.429 31.961 32.500 -0.184 0.000 0.750 229 K HN 0.733 nan 8.250 nan 0.000 0.464 230 H N -0.606 118.413 119.070 -0.085 0.000 2.524 230 H HA 0.116 4.672 4.556 -0.000 0.000 0.299 230 H C 0.631 175.932 175.328 -0.046 0.000 1.074 230 H CA -0.096 55.915 56.048 -0.062 0.000 1.115 230 H CB 0.255 29.989 29.762 -0.046 0.000 1.522 230 H HN 0.328 nan 8.280 nan 0.000 0.543 231 G N 1.128 109.962 108.800 0.057 0.000 2.233 231 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.270 231 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.270 231 G C 0.060 174.982 174.900 0.037 0.000 1.011 231 G CA 0.595 45.721 45.100 0.043 0.000 0.762 231 G HN 0.259 nan 8.290 nan 0.000 0.511 232 V N 0.272 120.207 119.914 0.034 0.000 2.513 232 V HA 0.790 4.909 4.120 -0.000 0.000 0.299 232 V C 0.818 176.917 176.094 0.008 0.000 1.035 232 V CA -0.579 61.733 62.300 0.019 0.000 0.889 232 V CB 1.735 33.571 31.823 0.022 0.000 0.988 232 V HN 1.017 nan 8.190 nan 0.000 0.440 233 A N 3.558 126.381 122.820 0.006 0.000 2.488 233 A HA 0.759 5.079 4.320 -0.000 0.000 0.249 233 A C 0.302 177.876 177.584 -0.017 0.000 1.083 233 A CA 0.549 52.587 52.037 0.001 0.000 0.768 233 A CB 0.099 19.104 19.000 0.008 0.000 1.017 233 A HN 1.626 nan 8.150 nan 0.000 0.496 234 A N 2.211 125.009 122.820 -0.037 0.000 2.606 234 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 234 A C -0.606 176.915 177.584 -0.104 0.000 1.082 234 A CA -0.655 51.345 52.037 -0.062 0.000 0.685 234 A CB 0.638 19.595 19.000 -0.072 0.000 1.284 234 A HN 0.766 nan 8.150 nan 0.000 0.408 235 I N 2.527 123.037 120.570 -0.100 0.000 2.389 235 I HA 0.157 4.327 4.170 -0.000 0.000 0.295 235 I C 0.193 176.151 176.117 -0.264 0.000 1.117 235 I CA 0.312 61.532 61.300 -0.133 0.000 1.317 235 I CB 0.389 38.364 38.000 -0.041 0.000 1.431 235 I HN 0.555 nan 8.210 nan 0.000 0.521 236 T N 4.473 118.741 114.554 -0.477 0.000 2.889 236 T HA 0.288 4.638 4.350 -0.000 0.000 0.291 236 T C 0.259 174.545 174.700 -0.689 0.000 0.995 236 T CA -0.285 61.422 62.100 -0.654 0.000 1.092 236 T CB 1.054 69.275 68.868 -1.077 0.000 0.954 236 T HN 0.471 nan 8.240 nan 0.000 0.506 237 T N 2.898 117.137 114.554 -0.525 0.000 2.840 237 T HA 0.529 4.879 4.350 -0.000 0.000 0.287 237 T C 0.291 174.852 174.700 -0.231 0.000 0.991 237 T CA -0.890 60.904 62.100 -0.511 0.000 0.964 237 T CB 1.174 69.685 68.868 -0.594 0.000 0.954 237 T HN 0.771 nan 8.240 nan 0.000 0.438 238 T N 0.343 114.851 114.554 -0.076 0.000 2.934 238 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 238 T C 1.120 175.821 174.700 0.001 0.000 1.005 238 T CA -0.927 61.184 62.100 0.020 0.000 1.041 238 T CB 2.130 71.102 68.868 0.173 0.000 1.042 238 T HN 0.470 nan 8.240 nan 0.000 0.505 239 K N 0.543 120.937 120.400 -0.009 0.000 2.186 239 K HA 0.340 4.660 4.320 -0.000 0.000 0.202 239 K C 0.782 177.367 176.600 -0.025 0.000 1.052 239 K CA 0.713 56.984 56.287 -0.027 0.000 0.965 239 K CB -0.402 32.075 32.500 -0.040 0.000 0.746 239 K HN 1.135 nan 8.250 nan 0.000 0.457 240 G N 1.051 109.853 108.800 0.004 0.000 2.885 240 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.685 240 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.685 240 G C -1.707 173.189 174.900 -0.007 0.000 1.216 240 G CA -0.818 44.294 45.100 0.019 0.000 0.790 240 G HN 0.221 nan 8.290 nan 0.000 0.631 241 N N 0.954 119.671 118.700 0.028 0.000 2.424 241 N HA 0.382 5.122 4.740 -0.000 0.000 0.271 241 N C 1.072 176.588 175.510 0.010 0.000 0.985 241 N CA -0.384 52.656 53.050 -0.017 0.000 0.921 241 N CB 1.460 39.956 38.487 0.014 0.000 1.149 241 N HN 0.709 nan 8.380 nan 0.000 0.492 242 E N 2.897 123.040 120.200 -0.095 0.000 2.476 242 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 242 E C -0.468 176.250 176.600 0.197 0.000 1.029 242 E CA 0.319 56.725 56.400 0.011 0.000 0.896 242 E CB -0.493 29.190 29.700 -0.029 0.000 1.012 242 E HN 0.659 nan 8.360 nan 0.000 0.475 243 H N 0.008 119.169 119.070 0.152 0.000 2.507 243 H HA 0.351 4.907 4.556 -0.000 0.000 0.271 243 H C -0.704 174.803 175.328 0.298 0.000 1.224 243 H CA -0.762 55.413 56.048 0.211 0.000 1.000 243 H CB 0.166 30.043 29.762 0.192 0.000 1.663 243 H HN 0.070 nan 8.280 nan 0.000 0.548 244 C N 2.339 121.867 119.300 0.380 0.000 2.281 244 C HA 0.398 4.857 4.460 -0.000 0.000 0.325 244 C C -0.026 175.206 174.990 0.405 0.000 1.282 244 C CA -0.823 58.380 59.018 0.308 0.000 1.640 244 C CB -1.328 26.604 27.740 0.321 0.000 2.288 244 C HN 0.548 nan 8.230 nan 0.000 0.507 245 F N 1.594 121.681 119.950 0.228 0.000 2.639 245 F HA 0.891 5.418 4.527 -0.000 0.000 0.339 245 F C -0.590 175.354 175.800 0.240 0.000 1.071 245 F CA -1.497 56.630 58.000 0.210 0.000 0.994 245 F CB 0.165 39.264 39.000 0.165 0.000 1.341 245 F HN 0.186 nan 8.300 nan 0.000 0.498 246 V N 2.381 122.530 119.914 0.391 0.000 2.539 246 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 246 V C 0.027 176.304 176.094 0.305 0.000 1.045 246 V CA -0.676 61.784 62.300 0.267 0.000 0.945 246 V CB 1.472 33.425 31.823 0.217 0.000 0.993 246 V HN 0.611 nan 8.190 nan 0.000 0.464 247 I N 5.036 125.734 120.570 0.214 0.000 2.433 247 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 247 I C -0.666 175.553 176.117 0.171 0.000 1.001 247 I CA -0.526 60.904 61.300 0.217 0.000 1.119 247 I CB 1.821 39.935 38.000 0.191 0.000 1.289 247 I HN 0.320 nan 8.210 nan 0.000 0.438 248 L N 6.798 128.118 121.223 0.163 0.000 2.264 248 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 248 L C 0.251 177.201 176.870 0.134 0.000 1.044 248 L CA -0.485 54.440 54.840 0.142 0.000 0.807 248 L CB 0.810 42.956 42.059 0.146 0.000 1.192 248 L HN 0.681 nan 8.230 nan 0.000 0.425 249 R N 1.418 121.991 120.500 0.121 0.000 2.616 249 R HA 0.483 4.823 4.340 -0.000 0.000 0.427 249 R C 0.397 176.754 176.300 0.094 0.000 1.030 249 R CA -0.107 56.063 56.100 0.116 0.000 1.133 249 R CB 0.161 30.547 30.300 0.144 0.000 1.444 249 R HN 0.637 nan 8.270 nan 0.000 0.578 250 G N -0.545 108.307 108.800 0.086 0.000 2.601 250 G HA2 0.182 4.142 3.960 -0.000 0.000 0.252 250 G HA3 0.182 4.142 3.960 -0.000 0.000 0.252 250 G C 0.263 175.199 174.900 0.061 0.000 1.294 250 G CA -0.004 45.138 45.100 0.071 0.000 0.912 250 G HN 1.148 nan 8.290 nan 0.000 0.574 251 G N -2.354 106.476 108.800 0.049 0.000 2.373 251 G HA2 0.447 4.407 3.960 -0.000 0.000 0.250 251 G HA3 0.447 4.407 3.960 -0.000 0.000 0.250 251 G C 0.518 175.438 174.900 0.033 0.000 1.304 251 G CA 0.572 45.695 45.100 0.038 0.000 0.948 251 G HN 0.933 nan 8.290 nan 0.000 0.474 252 K N 0.273 120.689 120.400 0.027 0.000 2.097 252 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 252 K C 2.849 179.465 176.600 0.027 0.000 1.050 252 K CA 1.893 58.194 56.287 0.023 0.000 0.938 252 K CB -0.249 32.262 32.500 0.017 0.000 0.718 252 K HN 0.531 nan 8.250 nan 0.000 0.442 253 K N 1.420 121.838 120.400 0.031 0.000 2.362 253 K HA 0.031 4.351 4.320 -0.000 0.000 0.200 253 K C 0.707 177.332 176.600 0.042 0.000 1.046 253 K CA 1.202 57.510 56.287 0.034 0.000 0.952 253 K CB -0.610 31.911 32.500 0.035 0.000 0.753 253 K HN 0.497 nan 8.250 nan 0.000 0.466 254 G N -1.116 107.712 108.800 0.047 0.000 2.440 254 G HA2 0.170 4.130 3.960 -0.000 0.000 0.684 254 G HA3 0.170 4.130 3.960 -0.000 0.000 0.684 254 G C -0.027 174.919 174.900 0.076 0.000 1.309 254 G CA -0.081 45.054 45.100 0.058 0.000 0.931 254 G HN 1.061 nan 8.290 nan 0.000 0.612 255 T N -1.519 113.092 114.554 0.095 0.000 2.903 255 T HA 0.410 4.760 4.350 -0.000 0.000 0.314 255 T C 0.852 175.665 174.700 0.187 0.000 1.078 255 T CA 0.708 62.884 62.100 0.128 0.000 1.114 255 T CB 0.927 69.889 68.868 0.156 0.000 0.987 255 T HN 1.623 nan 8.240 nan 0.000 0.548 256 N N -0.229 118.599 118.700 0.213 0.000 2.497 256 N HA 0.114 4.854 4.740 -0.000 0.000 0.284 256 N C -0.747 174.927 175.510 0.273 0.000 1.459 256 N CA -0.870 52.302 53.050 0.203 0.000 0.899 256 N CB -0.129 38.442 38.487 0.140 0.000 1.316 256 N HN 0.791 nan 8.380 nan 0.000 0.500 257 Y N 0.165 120.499 120.300 0.058 0.000 2.850 257 Y HA 0.645 5.195 4.550 -0.000 0.000 0.360 257 Y C -1.200 174.719 175.900 0.032 0.000 1.174 257 Y CA -2.346 55.789 58.100 0.059 0.000 1.373 257 Y CB -0.757 37.740 38.460 0.062 0.000 1.487 257 Y HN 0.157 nan 8.280 nan 0.000 0.553 258 D N -0.702 119.669 120.400 -0.048 0.000 2.654 258 D HA 0.536 5.176 4.640 -0.000 0.000 0.231 258 D C 0.604 176.876 176.300 -0.046 0.000 1.239 258 D CA -0.497 53.417 54.000 -0.144 0.000 0.790 258 D CB 1.214 41.914 40.800 -0.166 0.000 1.480 258 D HN 0.214 nan 8.370 nan 0.000 0.442 259 A N 1.334 124.120 122.820 -0.055 0.000 1.927 259 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 259 A C 1.934 179.514 177.584 -0.006 0.000 1.185 259 A CA 2.227 54.250 52.037 -0.023 0.000 0.639 259 A CB -0.744 18.238 19.000 -0.030 0.000 0.820 259 A HN 0.642 nan 8.150 nan 0.000 0.451 260 K N -0.556 119.837 120.400 -0.011 0.000 1.984 260 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 260 K C 2.394 179.005 176.600 0.019 0.000 1.046 260 K CA 1.615 57.904 56.287 0.003 0.000 0.934 260 K CB -0.229 32.271 32.500 -0.001 0.000 0.717 260 K HN 0.440 nan 8.250 nan 0.000 0.438 261 S N 0.360 116.077 115.700 0.028 0.000 2.353 261 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 261 S C 1.984 176.618 174.600 0.056 0.000 1.035 261 S CA 1.473 59.703 58.200 0.051 0.000 1.025 261 S CB -0.331 62.915 63.200 0.077 0.000 0.902 261 S HN 0.129 nan 8.310 nan 0.000 0.440 262 V N 1.968 121.915 119.914 0.055 0.000 2.332 262 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 262 V C 2.574 178.697 176.094 0.048 0.000 1.055 262 V CA 1.810 64.146 62.300 0.059 0.000 1.038 262 V CB -1.136 30.719 31.823 0.054 0.000 0.651 262 V HN 0.567 nan 8.190 nan 0.000 0.450 263 A N -0.921 121.920 122.820 0.035 0.000 2.014 263 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 263 A C 2.149 179.754 177.584 0.034 0.000 1.163 263 A CA 1.395 53.450 52.037 0.030 0.000 0.652 263 A CB -0.352 18.660 19.000 0.020 0.000 0.808 263 A HN 0.621 nan 8.150 nan 0.000 0.449 264 E N 0.062 120.284 120.200 0.036 0.000 2.051 264 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 264 E C 2.392 179.019 176.600 0.044 0.000 0.991 264 E CA 0.969 57.391 56.400 0.037 0.000 0.799 264 E CB -0.325 29.398 29.700 0.039 0.000 0.748 264 E HN 0.607 nan 8.360 nan 0.000 0.449 265 A N 2.108 124.960 122.820 0.054 0.000 1.842 265 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 265 A C 1.952 179.572 177.584 0.059 0.000 1.206 265 A CA 2.011 54.086 52.037 0.063 0.000 0.630 265 A CB -0.633 18.414 19.000 0.077 0.000 0.839 265 A HN 0.100 nan 8.150 nan 0.000 0.447 266 K N -0.228 120.206 120.400 0.056 0.000 2.374 266 K HA -0.199 4.121 4.320 -0.000 0.000 0.202 266 K C 2.012 178.639 176.600 0.045 0.000 1.044 266 K CA 1.034 57.352 56.287 0.052 0.000 0.933 266 K CB -0.410 32.116 32.500 0.044 0.000 0.745 266 K HN 0.526 nan 8.250 nan 0.000 0.474 267 A N 1.360 124.205 122.820 0.041 0.000 1.929 267 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 267 A C 1.977 179.583 177.584 0.037 0.000 1.176 267 A CA 1.116 53.175 52.037 0.035 0.000 0.628 267 A CB -0.183 18.835 19.000 0.031 0.000 0.816 267 A HN 0.334 nan 8.150 nan 0.000 0.444 268 Q N -0.304 119.521 119.800 0.041 0.000 2.163 268 Q HA 0.159 4.499 4.340 -0.000 0.000 0.198 268 Q C -0.042 175.986 176.000 0.047 0.000 0.954 268 Q CA -0.023 55.804 55.803 0.041 0.000 0.851 268 Q CB -0.313 28.450 28.738 0.041 0.000 0.928 268 Q HN 0.563 nan 8.270 nan 0.000 0.459 269 L N 4.647 125.904 121.223 0.057 0.000 2.667 269 L HA 0.006 4.346 4.340 -0.000 0.000 0.278 269 L C -1.731 175.174 176.870 0.058 0.000 1.217 269 L CA -0.957 53.922 54.840 0.066 0.000 0.935 269 L CB -0.486 41.619 42.059 0.076 0.000 1.193 269 L HN 0.086 nan 8.230 nan 0.000 0.493 270 P HA 0.117 nan 4.420 nan 0.000 0.276 270 P C -0.629 176.705 177.300 0.056 0.000 1.261 270 P CA -0.726 62.407 63.100 0.054 0.000 0.800 270 P CB 0.801 32.534 31.700 0.055 0.000 1.066 271 A N 0.691 123.540 122.820 0.048 0.000 2.569 271 A HA 0.369 4.689 4.320 -0.000 0.000 0.288 271 A C 1.259 178.874 177.584 0.052 0.000 1.326 271 A CA 0.743 52.808 52.037 0.045 0.000 0.978 271 A CB -2.086 16.937 19.000 0.038 0.000 1.054 271 A HN 0.905 nan 8.150 nan 0.000 0.558 272 G N 0.806 109.640 108.800 0.058 0.000 2.148 272 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.120 272 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.120 272 G C 0.249 175.201 174.900 0.086 0.000 1.034 272 G CA 0.175 45.315 45.100 0.066 0.000 0.710 272 G HN 1.428 nan 8.290 nan 0.000 0.495 273 S N -0.346 115.406 115.700 0.086 0.000 2.632 273 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 273 S C 0.970 175.635 174.600 0.109 0.000 1.260 273 S CA -0.198 58.067 58.200 0.108 0.000 1.010 273 S CB 0.844 64.104 63.200 0.101 0.000 0.965 273 S HN 0.349 nan 8.310 nan 0.000 0.534 274 N N 0.770 119.555 118.700 0.141 0.000 2.562 274 N HA 0.462 5.202 4.740 -0.000 0.000 0.299 274 N C 0.612 176.177 175.510 0.092 0.000 1.344 274 N CA -0.082 53.041 53.050 0.121 0.000 0.914 274 N CB -0.721 37.869 38.487 0.173 0.000 1.101 274 N HN 0.732 nan 8.380 nan 0.000 0.527 275 G N -0.550 108.274 108.800 0.040 0.000 2.525 275 G HA2 0.606 4.566 3.960 -0.000 0.000 0.287 275 G HA3 0.606 4.566 3.960 -0.000 0.000 0.287 275 G C -0.688 174.256 174.900 0.074 0.000 1.350 275 G CA -0.346 44.759 45.100 0.008 0.000 1.039 275 G HN 0.264 nan 8.290 nan 0.000 0.513 276 L N -0.340 120.918 121.223 0.059 0.000 2.370 276 L HA 0.569 4.909 4.340 -0.000 0.000 0.266 276 L C -0.163 176.773 176.870 0.110 0.000 1.002 276 L CA -0.621 54.304 54.840 0.142 0.000 0.818 276 L CB 2.310 44.444 42.059 0.124 0.000 1.325 276 L HN 0.489 nan 8.230 nan 0.000 0.418 277 M N 2.464 122.196 119.600 0.220 0.000 2.664 277 M HA 0.643 5.123 4.480 -0.000 0.000 0.314 277 M C -1.589 174.797 176.300 0.143 0.000 1.200 277 M CA -0.455 54.940 55.300 0.159 0.000 0.916 277 M CB 2.390 35.174 32.600 0.306 0.000 1.717 277 M HN 0.483 nan 8.290 nan 0.000 0.470 278 I N 1.954 122.572 120.570 0.080 0.000 2.533 278 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 278 I C -1.162 174.966 176.117 0.018 0.000 1.056 278 I CA -0.772 60.595 61.300 0.112 0.000 1.057 278 I CB 2.029 40.154 38.000 0.208 0.000 1.240 278 I HN 0.593 nan 8.210 nan 0.000 0.423 279 D N 4.315 124.758 120.400 0.072 0.000 2.210 279 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 279 D C -0.012 176.379 176.300 0.151 0.000 1.062 279 D CA 0.023 54.027 54.000 0.008 0.000 0.891 279 D CB 1.256 42.079 40.800 0.038 0.000 1.186 279 D HN 0.300 nan 8.370 nan 0.000 0.432 280 Y N 0.695 120.948 120.300 -0.079 0.000 2.510 280 Y HA 0.082 4.632 4.550 -0.000 0.000 0.273 280 Y C 1.322 177.139 175.900 -0.139 0.000 1.119 280 Y CA -0.249 57.792 58.100 -0.099 0.000 1.286 280 Y CB -0.248 38.178 38.460 -0.056 0.000 1.061 280 Y HN 0.259 nan 8.280 nan 0.000 0.542 281 S N -2.092 113.592 115.700 -0.026 0.000 2.801 281 S HA 0.566 5.036 4.470 -0.000 0.000 0.312 281 S C -0.238 174.314 174.600 -0.079 0.000 1.112 281 S CA -0.072 58.066 58.200 -0.103 0.000 0.943 281 S CB 2.492 65.565 63.200 -0.211 0.000 1.269 281 S HN 0.501 nan 8.310 nan 0.000 0.558 282 H N -0.466 118.612 119.070 0.014 0.000 1.452 282 H HA -0.213 4.343 4.556 -0.000 0.000 0.090 282 H C 1.484 176.810 175.328 -0.004 0.000 0.626 282 H CA 0.522 56.573 56.048 0.006 0.000 1.901 282 H CB -1.707 28.062 29.762 0.012 0.000 2.257 282 H HN 0.856 nan 8.280 nan 0.000 0.961 283 G N 0.121 109.021 108.800 0.166 0.000 2.509 283 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 283 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 283 G C 1.004 175.909 174.900 0.009 0.000 1.124 283 G CA 1.210 46.353 45.100 0.071 0.000 0.776 283 G HN 0.446 nan 8.290 nan 0.000 0.547 284 N N -0.339 118.337 118.700 -0.040 0.000 2.236 284 N HA 0.090 4.830 4.740 -0.000 0.000 0.196 284 N C 1.396 176.731 175.510 -0.292 0.000 1.114 284 N CA 0.356 53.269 53.050 -0.227 0.000 0.859 284 N CB 0.901 39.227 38.487 -0.269 0.000 0.982 284 N HN 0.227 nan 8.380 nan 0.000 0.493 285 S N -0.105 115.527 115.700 -0.113 0.000 2.687 285 S HA 0.167 4.637 4.470 -0.000 0.000 0.247 285 S C -0.373 174.224 174.600 -0.004 0.000 1.050 285 S CA -0.448 57.710 58.200 -0.070 0.000 1.063 285 S CB -0.306 62.886 63.200 -0.012 0.000 1.039 285 S HN 0.219 nan 8.310 nan 0.000 0.580 286 N N 2.670 121.374 118.700 0.007 0.000 2.705 286 N HA -0.233 4.507 4.740 -0.000 0.000 0.302 286 N C 0.228 175.759 175.510 0.036 0.000 1.168 286 N CA 0.833 53.898 53.050 0.025 0.000 0.760 286 N CB -0.258 38.240 38.487 0.017 0.000 0.986 286 N HN 0.527 nan 8.380 nan 0.000 0.568 287 K N -1.059 119.368 120.400 0.045 0.000 11.019 287 K HA -0.299 4.021 4.320 -0.000 0.000 0.526 287 K C -0.015 176.616 176.600 0.053 0.000 0.390 287 K CA 1.902 58.210 56.287 0.035 0.000 1.933 287 K CB -0.979 31.533 32.500 0.019 0.000 0.774 287 K HN 0.553 nan 8.250 nan 0.000 1.230 288 D N 1.625 122.072 120.400 0.078 0.000 2.472 288 D HA 0.014 4.654 4.640 -0.000 0.000 0.248 288 D C 1.003 177.472 176.300 0.282 0.000 1.174 288 D CA 0.360 54.461 54.000 0.167 0.000 0.883 288 D CB 0.204 41.091 40.800 0.145 0.000 1.149 288 D HN 0.336 nan 8.370 nan 0.000 0.488 289 F N 2.293 122.245 119.950 0.004 0.000 2.367 289 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 289 F C 1.725 177.525 175.800 0.001 0.000 1.094 289 F CA -0.302 57.699 58.000 0.002 0.000 1.409 289 F CB -0.117 38.889 39.000 0.010 0.000 1.064 289 F HN 0.149 nan 8.300 nan 0.000 0.528 290 R N 1.457 121.935 120.500 -0.036 0.000 2.341 290 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 290 R C 0.900 177.145 176.300 -0.091 0.000 1.082 290 R CA 1.236 57.182 56.100 -0.255 0.000 1.017 290 R CB -0.852 29.351 30.300 -0.161 0.000 0.860 290 R HN 0.605 nan 8.270 nan 0.000 0.473 291 N N 0.444 119.140 118.700 -0.008 0.000 2.461 291 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 291 N C 1.207 176.678 175.510 -0.065 0.000 1.134 291 N CA 0.059 53.097 53.050 -0.019 0.000 0.878 291 N CB 0.190 38.678 38.487 0.001 0.000 0.972 291 N HN 0.340 nan 8.380 nan 0.000 0.456 292 Q N 0.834 120.597 119.800 -0.062 0.000 2.046 292 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 292 Q C -0.705 175.198 176.000 -0.162 0.000 0.975 292 Q CA 1.153 56.910 55.803 -0.077 0.000 0.836 292 Q CB -0.836 27.917 28.738 0.025 0.000 0.896 292 Q HN 0.299 nan 8.270 nan 0.000 0.428 293 P HA -0.244 nan 4.420 nan 0.000 0.215 293 P C 0.951 178.172 177.300 -0.132 0.000 1.157 293 P CA 1.441 64.467 63.100 -0.123 0.000 0.874 293 P CB -0.080 31.560 31.700 -0.099 0.000 0.790 294 K N -0.057 120.296 120.400 -0.079 0.000 2.218 294 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 294 K C 1.617 178.237 176.600 0.034 0.000 1.046 294 K CA 1.374 57.651 56.287 -0.017 0.000 0.933 294 K CB -0.462 32.063 32.500 0.042 0.000 0.728 294 K HN -0.046 nan 8.250 nan 0.000 0.454 295 V N 1.412 121.295 119.914 -0.052 0.000 2.358 295 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 295 V C 2.119 177.976 176.094 -0.396 0.000 1.047 295 V CA 1.946 64.227 62.300 -0.032 0.000 1.035 295 V CB -0.876 30.663 31.823 -0.474 0.000 0.658 295 V HN 0.455 nan 8.190 nan 0.000 0.452 296 N N 1.007 119.310 118.700 -0.662 0.000 2.007 296 N HA -0.223 4.517 4.740 -0.000 0.000 0.197 296 N C 1.459 176.873 175.510 -0.160 0.000 1.050 296 N CA 2.213 54.995 53.050 -0.447 0.000 0.856 296 N CB -0.421 37.940 38.487 -0.211 0.000 1.050 296 N HN 0.486 nan 8.380 nan 0.000 0.423 297 D N -0.763 119.564 120.400 -0.121 0.000 2.133 297 D HA -0.144 4.496 4.640 -0.000 0.000 0.192 297 D C 1.868 178.120 176.300 -0.079 0.000 1.001 297 D CA 1.255 55.208 54.000 -0.078 0.000 0.844 297 D CB -0.396 40.362 40.800 -0.069 0.000 0.944 297 D HN 0.138 nan 8.370 nan 0.000 0.447 298 V N -0.074 119.772 119.914 -0.112 0.000 2.970 298 V HA -0.115 4.005 4.120 -0.000 0.000 0.260 298 V C 2.124 178.160 176.094 -0.096 0.000 1.100 298 V CA 0.775 62.980 62.300 -0.158 0.000 1.122 298 V CB -0.067 31.537 31.823 -0.365 0.000 0.721 298 V HN 0.101 nan 8.190 nan 0.000 0.483 299 V N -1.739 118.157 119.914 -0.031 0.000 2.492 299 V HA -0.124 3.996 4.120 -0.000 0.000 0.241 299 V C 2.462 178.575 176.094 0.031 0.000 1.041 299 V CA 1.405 63.730 62.300 0.041 0.000 1.057 299 V CB -0.480 31.441 31.823 0.163 0.000 0.711 299 V HN 0.558 nan 8.190 nan 0.000 0.468 300 C N 0.595 119.911 119.300 0.026 0.000 2.385 300 C HA -0.256 4.204 4.460 -0.000 0.000 0.275 300 C C 2.747 177.736 174.990 -0.001 0.000 1.199 300 C CA 1.889 60.917 59.018 0.018 0.000 1.782 300 C CB -0.995 26.747 27.740 0.003 0.000 2.068 300 C HN 0.716 nan 8.230 nan 0.000 0.471 301 E N 0.083 120.273 120.200 -0.017 0.000 2.268 301 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 301 E C 2.006 178.596 176.600 -0.017 0.000 0.995 301 E CA 0.991 57.377 56.400 -0.023 0.000 0.836 301 E CB -0.113 29.563 29.700 -0.039 0.000 0.763 301 E HN 0.719 nan 8.360 nan 0.000 0.491 302 Q N -0.298 119.495 119.800 -0.011 0.000 2.376 302 Q HA 0.059 4.399 4.340 -0.000 0.000 0.206 302 Q C 2.170 178.172 176.000 0.003 0.000 0.921 302 Q CA 0.371 56.171 55.803 -0.005 0.000 0.911 302 Q CB 0.374 29.112 28.738 0.000 0.000 1.032 302 Q HN 0.385 nan 8.270 nan 0.000 0.510 303 I N 0.612 121.187 120.570 0.008 0.000 2.235 303 I HA -0.159 4.010 4.170 -0.000 0.000 0.241 303 I C 2.429 178.546 176.117 0.000 0.000 1.085 303 I CA 0.839 62.144 61.300 0.008 0.000 1.378 303 I CB -0.449 37.559 38.000 0.013 0.000 1.076 303 I HN 0.079 nan 8.210 nan 0.000 0.415 304 A N 0.945 123.764 122.820 -0.002 0.000 1.986 304 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 304 A C 1.423 179.003 177.584 -0.007 0.000 1.171 304 A CA 1.771 53.804 52.037 -0.006 0.000 0.640 304 A CB -0.634 18.361 19.000 -0.009 0.000 0.811 304 A HN 0.455 nan 8.150 nan 0.000 0.451 305 N N 0.023 118.719 118.700 -0.007 0.000 2.575 305 N HA 0.324 5.064 4.740 -0.000 0.000 0.275 305 N C 0.467 175.974 175.510 -0.005 0.000 1.202 305 N CA 0.763 53.808 53.050 -0.007 0.000 0.945 305 N CB -0.065 38.416 38.487 -0.010 0.000 1.247 305 N HN 0.569 nan 8.380 nan 0.000 0.510 306 G N 1.417 110.215 108.800 -0.004 0.000 2.415 306 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.283 306 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.283 306 G C -0.404 174.496 174.900 0.001 0.000 1.014 306 G CA -0.043 45.056 45.100 -0.002 0.000 1.323 306 G HN 0.369 nan 8.290 nan 0.000 0.502 307 E N 0.644 120.845 120.200 0.002 0.000 2.373 307 E HA 0.375 4.725 4.350 -0.000 0.000 0.251 307 E C 0.266 176.869 176.600 0.005 0.000 0.923 307 E CA -1.029 55.375 56.400 0.006 0.000 0.798 307 E CB 0.223 29.929 29.700 0.009 0.000 1.303 307 E HN 0.224 nan 8.360 nan 0.000 0.412 308 N N 3.481 122.184 118.700 0.004 0.000 2.546 308 N HA 0.229 4.969 4.740 -0.000 0.000 0.286 308 N C -0.014 175.498 175.510 0.004 0.000 1.259 308 N CA 0.330 53.380 53.050 -0.000 0.000 0.939 308 N CB 1.438 39.923 38.487 -0.003 0.000 1.243 308 N HN 0.396 nan 8.380 nan 0.000 0.511 309 A N -0.039 122.788 122.820 0.012 0.000 2.192 309 A HA 0.321 4.641 4.320 -0.000 0.000 0.208 309 A C 0.765 178.363 177.584 0.023 0.000 1.220 309 A CA -0.029 52.022 52.037 0.022 0.000 0.900 309 A CB 0.381 19.400 19.000 0.032 0.000 0.937 309 A HN 0.203 nan 8.150 nan 0.000 0.487 310 I N 2.307 122.888 120.570 0.018 0.000 2.282 310 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 310 I C 1.471 177.578 176.117 -0.017 0.000 1.090 310 I CA 0.108 61.419 61.300 0.019 0.000 1.231 310 I CB 1.227 39.250 38.000 0.037 0.000 1.434 310 I HN 0.343 nan 8.210 nan 0.000 0.487 311 T N 0.908 115.430 114.554 -0.054 0.000 3.081 311 T HA 0.302 4.651 4.350 -0.000 0.000 0.255 311 T C 0.748 175.362 174.700 -0.143 0.000 1.113 311 T CA 0.116 62.150 62.100 -0.110 0.000 1.082 311 T CB 0.437 69.204 68.868 -0.169 0.000 0.939 311 T HN 0.626 nan 8.240 nan 0.000 0.506 312 G N 0.359 109.085 108.800 -0.123 0.000 2.576 312 G HA2 0.528 4.488 3.960 -0.000 0.000 0.290 312 G HA3 0.528 4.488 3.960 -0.000 0.000 0.290 312 G C -1.636 173.194 174.900 -0.116 0.000 1.442 312 G CA -0.236 44.776 45.100 -0.146 0.000 0.792 312 G HN 0.930 nan 8.290 nan 0.000 0.491 313 V N -2.270 117.535 119.914 -0.183 0.000 3.007 313 V HA 0.901 5.021 4.120 -0.000 0.000 0.311 313 V C -0.507 175.373 176.094 -0.356 0.000 1.120 313 V CA -1.106 61.016 62.300 -0.297 0.000 0.980 313 V CB 1.961 33.495 31.823 -0.482 0.000 1.033 313 V HN 1.039 nan 8.190 nan 0.000 0.429 314 M N 3.919 123.288 119.600 -0.386 0.000 2.364 314 M HA 0.732 5.212 4.480 -0.000 0.000 0.334 314 M C -1.650 174.428 176.300 -0.371 0.000 1.107 314 M CA -0.622 54.510 55.300 -0.281 0.000 0.988 314 M CB 1.445 33.970 32.600 -0.125 0.000 1.673 314 M HN 0.791 nan 8.290 nan 0.000 0.441 315 I N 3.618 124.041 120.570 -0.245 0.000 2.533 315 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 315 I C -0.838 175.232 176.117 -0.079 0.000 1.056 315 I CA -0.600 60.614 61.300 -0.144 0.000 1.057 315 I CB 2.322 40.282 38.000 -0.067 0.000 1.240 315 I HN 0.637 nan 8.210 nan 0.000 0.423 316 E N 4.958 125.117 120.200 -0.067 0.000 2.055 316 E HA 0.410 4.760 4.350 -0.000 0.000 0.274 316 E C -0.794 175.829 176.600 0.038 0.000 0.949 316 E CA -0.339 56.020 56.400 -0.069 0.000 0.775 316 E CB 1.715 31.331 29.700 -0.140 0.000 1.097 316 E HN 0.597 nan 8.360 nan 0.000 0.404 317 S N 3.448 119.191 115.700 0.071 0.000 2.595 317 S HA 0.523 4.993 4.470 -0.000 0.000 0.281 317 S C -0.724 173.957 174.600 0.134 0.000 1.117 317 S CA -0.813 57.496 58.200 0.183 0.000 0.873 317 S CB 2.286 65.683 63.200 0.327 0.000 1.108 317 S HN 0.393 nan 8.310 nan 0.000 0.477 318 N N 0.251 119.085 118.700 0.222 0.000 3.379 318 N HA 0.515 5.255 4.740 -0.000 0.000 0.350 318 N C 0.925 176.656 175.510 0.367 0.000 1.553 318 N CA -0.623 52.508 53.050 0.135 0.000 0.712 318 N CB 1.030 39.544 38.487 0.046 0.000 1.880 318 N HN 0.676 nan 8.380 nan 0.000 0.648 319 I N 0.353 121.085 120.570 0.270 0.000 2.353 319 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 319 I C -0.049 176.212 176.117 0.241 0.000 1.119 319 I CA 0.920 62.356 61.300 0.228 0.000 1.417 319 I CB -0.041 38.092 38.000 0.220 0.000 1.078 319 I HN 0.238 nan 8.210 nan 0.000 0.421 320 N N 0.784 119.616 118.700 0.219 0.000 2.308 320 N HA 0.171 4.911 4.740 -0.000 0.000 0.283 320 N C -1.061 174.574 175.510 0.209 0.000 1.105 320 N CA -0.538 52.633 53.050 0.202 0.000 0.840 320 N CB 1.684 40.273 38.487 0.170 0.000 1.633 320 N HN 0.140 nan 8.380 nan 0.000 0.476 321 E N 0.443 120.787 120.200 0.241 0.000 2.422 321 E HA 0.421 4.771 4.350 -0.000 0.000 0.260 321 E C 0.677 177.470 176.600 0.322 0.000 1.108 321 E CA -0.370 56.270 56.400 0.401 0.000 0.943 321 E CB 0.416 30.386 29.700 0.449 0.000 0.961 321 E HN 0.719 nan 8.360 nan 0.000 0.443 322 G N 1.221 110.178 108.800 0.262 0.000 2.526 322 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.250 322 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.250 322 G C -1.341 173.494 174.900 -0.108 0.000 1.289 322 G CA -0.366 44.686 45.100 -0.080 0.000 0.947 322 G HN 1.270 nan 8.290 nan 0.000 0.517 323 N N -0.631 117.998 118.700 -0.120 0.000 3.217 323 N HA 0.573 5.313 4.740 -0.000 0.000 0.236 323 N C -0.819 174.625 175.510 -0.109 0.000 1.136 323 N CA -0.093 52.886 53.050 -0.118 0.000 0.997 323 N CB 1.641 40.042 38.487 -0.143 0.000 1.658 323 N HN 1.540 nan 8.380 nan 0.000 0.527 327 P HA 0.269 nan 4.420 nan 0.000 0.280 327 P C 0.020 177.309 177.300 -0.020 0.000 1.278 327 P CA -0.449 62.634 63.100 -0.029 0.000 0.787 327 P CB 0.843 32.528 31.700 -0.024 0.000 1.163 328 A N 0.015 122.827 122.820 -0.013 0.000 3.015 328 A HA 0.375 4.695 4.320 -0.000 0.000 0.293 328 A C 0.361 177.941 177.584 -0.006 0.000 1.572 328 A CA -0.073 51.960 52.037 -0.007 0.000 1.274 328 A CB -1.005 17.992 19.000 -0.004 0.000 1.156 328 A HN 0.646 nan 8.150 nan 0.000 0.562 333 G N 0.202 108.997 108.800 -0.008 0.000 3.228 333 G HA2 0.483 4.442 3.960 -0.000 0.000 0.245 333 G HA3 0.483 4.442 3.960 -0.000 0.000 0.245 333 G C 0.635 175.536 174.900 0.001 0.000 1.051 333 G CA 0.110 45.210 45.100 -0.001 0.000 0.809 333 G HN 0.315 nan 8.290 nan 0.000 0.531 334 L N -0.070 121.150 121.223 -0.005 0.000 2.294 334 L HA 0.365 4.705 4.340 -0.000 0.000 0.203 334 L C 2.063 178.949 176.870 0.027 0.000 1.150 334 L CA 0.681 55.519 54.840 -0.003 0.000 0.847 334 L CB -0.036 42.015 42.059 -0.014 0.000 1.231 334 L HN 0.229 nan 8.230 nan 0.000 0.568 335 K N -0.607 119.817 120.400 0.041 0.000 3.590 335 K HA 0.312 4.632 4.320 -0.000 0.000 0.170 335 K C -0.504 176.200 176.600 0.174 0.000 1.138 335 K CA 0.677 57.017 56.287 0.089 0.000 1.560 335 K CB -0.233 32.314 32.500 0.080 0.000 2.149 335 K HN 0.567 nan 8.250 nan 0.000 0.487 336 Y N -2.547 117.761 120.300 0.014 0.000 2.457 336 Y HA 0.383 4.933 4.550 -0.000 0.000 0.322 336 Y C 0.743 176.659 175.900 0.026 0.000 1.218 336 Y CA -0.162 57.945 58.100 0.012 0.000 1.116 336 Y CB 1.486 39.947 38.460 0.003 0.000 1.335 336 Y HN 1.095 nan 8.280 nan 0.000 0.452 337 G N 2.294 111.132 108.800 0.064 0.000 2.257 337 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.267 337 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.267 337 G C -0.432 174.520 174.900 0.087 0.000 0.984 337 G CA 0.401 45.578 45.100 0.128 0.000 0.626 337 G HN 1.086 nan 8.290 nan 0.000 0.540 338 V N 2.140 122.095 119.914 0.069 0.000 2.284 338 V HA 0.565 4.685 4.120 -0.000 0.000 0.260 338 V C 1.214 177.286 176.094 -0.037 0.000 1.084 338 V CA 0.171 62.490 62.300 0.032 0.000 0.894 338 V CB 0.716 32.557 31.823 0.031 0.000 1.119 338 V HN 0.522 nan 8.190 nan 0.000 0.484 339 S N 3.738 119.404 115.700 -0.056 0.000 2.537 339 S HA 0.047 4.517 4.470 -0.000 0.000 0.280 339 S C 1.329 175.750 174.600 -0.297 0.000 1.335 339 S CA 0.253 58.353 58.200 -0.167 0.000 1.025 339 S CB 0.263 63.394 63.200 -0.115 0.000 0.836 339 S HN 0.670 nan 8.310 nan 0.000 0.523 340 I N 0.566 120.810 120.570 -0.543 0.000 3.860 340 I HA 0.160 4.330 4.170 -0.000 0.000 0.319 340 I C 1.156 177.116 176.117 -0.261 0.000 1.279 340 I CA -0.113 60.898 61.300 -0.481 0.000 1.220 340 I CB -0.812 36.713 38.000 -0.791 0.000 1.027 340 I HN 0.573 nan 8.210 nan 0.000 0.428 341 T N -1.505 112.940 114.554 -0.183 0.000 3.123 341 T HA 0.254 4.604 4.350 -0.000 0.000 0.266 341 T C 0.320 174.987 174.700 -0.055 0.000 1.170 341 T CA -0.486 61.583 62.100 -0.052 0.000 0.978 341 T CB -0.131 68.760 68.868 0.038 0.000 2.402 341 T HN -0.013 nan 8.240 nan 0.000 0.525 342 D N 1.542 121.937 120.400 -0.009 0.000 2.319 342 D HA 0.408 5.048 4.640 -0.000 0.000 0.235 342 D C 0.122 176.393 176.300 -0.049 0.000 1.304 342 D CA 0.146 54.141 54.000 -0.008 0.000 0.894 342 D CB -0.003 40.846 40.800 0.081 0.000 1.183 342 D HN 0.833 nan 8.370 nan 0.000 0.472 343 A N 0.210 122.979 122.820 -0.085 0.000 2.331 343 A HA 0.474 4.794 4.320 -0.000 0.000 0.283 343 A C -0.367 177.272 177.584 0.091 0.000 1.142 343 A CA -0.492 51.448 52.037 -0.162 0.000 0.812 343 A CB 0.354 18.994 19.000 -0.600 0.000 1.074 343 A HN 0.574 nan 8.150 nan 0.000 0.497 344 C N 2.456 121.895 119.300 0.233 0.000 2.563 344 C HA 0.587 5.046 4.460 -0.000 0.000 0.314 344 C C 0.425 175.687 174.990 0.453 0.000 1.199 344 C CA -0.799 58.398 59.018 0.299 0.000 1.564 344 C CB 0.459 28.281 27.740 0.137 0.000 2.173 344 C HN 0.844 nan 8.230 nan 0.000 0.485 345 I N 1.395 122.114 120.570 0.248 0.000 2.556 345 I HA 0.505 4.675 4.170 -0.000 0.000 0.284 345 I C 0.853 177.050 176.117 0.134 0.000 1.114 345 I CA 0.399 61.710 61.300 0.018 0.000 1.418 345 I CB -0.034 37.917 38.000 -0.082 0.000 1.394 345 I HN 0.833 nan 8.210 nan 0.000 0.552 346 G N 5.529 114.394 108.800 0.109 0.000 2.670 346 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.233 346 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.233 346 G C 0.449 175.510 174.900 0.269 0.000 1.251 346 G CA -0.257 44.957 45.100 0.190 0.000 0.849 346 G HN 1.133 nan 8.290 nan 0.000 0.588 347 W N 0.927 122.268 121.300 0.068 0.000 2.308 347 W HA -0.223 4.437 4.660 -0.000 0.000 0.301 347 W C 2.043 178.557 176.519 -0.008 0.000 1.220 347 W CA 1.284 58.645 57.345 0.027 0.000 1.240 347 W CB 0.279 29.739 29.460 0.000 0.000 1.142 347 W HN 0.713 nan 8.180 nan 0.000 0.521 348 E N -0.111 120.098 120.200 0.014 0.000 2.007 348 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 348 E C 2.067 178.573 176.600 -0.156 0.000 0.999 348 E CA 2.766 59.070 56.400 -0.160 0.000 0.811 348 E CB -1.255 28.403 29.700 -0.070 0.000 0.762 348 E HN 0.088 nan 8.360 nan 0.000 0.450 349 T N 0.324 114.834 114.554 -0.074 0.000 2.751 349 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 349 T C 1.819 176.478 174.700 -0.068 0.000 1.045 349 T CA 1.928 63.981 62.100 -0.078 0.000 1.142 349 T CB -0.589 68.230 68.868 -0.083 0.000 0.851 349 T HN 0.190 nan 8.240 nan 0.000 0.474 350 T N 1.079 115.604 114.554 -0.048 0.000 2.852 350 T HA 0.024 4.374 4.350 -0.000 0.000 0.256 350 T C 1.860 176.429 174.700 -0.219 0.000 1.038 350 T CA 0.847 62.929 62.100 -0.030 0.000 1.141 350 T CB -0.204 68.778 68.868 0.190 0.000 0.869 350 T HN 0.482 nan 8.240 nan 0.000 0.439 351 E N 0.673 120.560 120.200 -0.521 0.000 2.331 351 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 351 E C 1.267 177.680 176.600 -0.311 0.000 1.008 351 E CA 0.999 57.030 56.400 -0.614 0.000 0.843 351 E CB 0.106 29.299 29.700 -0.846 0.000 0.761 351 E HN 0.427 nan 8.360 nan 0.000 0.507 352 D N -0.856 119.413 120.400 -0.218 0.000 2.369 352 D HA -0.089 4.551 4.640 -0.000 0.000 0.231 352 D C 2.140 178.389 176.300 -0.084 0.000 0.967 352 D CA 1.249 55.167 54.000 -0.137 0.000 0.905 352 D CB -0.126 40.602 40.800 -0.120 0.000 1.044 352 D HN 0.195 nan 8.370 nan 0.000 0.487 353 V N 0.615 120.495 119.914 -0.057 0.000 2.453 353 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 353 V C 2.577 178.681 176.094 0.017 0.000 1.068 353 V CA 1.259 63.557 62.300 -0.002 0.000 1.070 353 V CB -1.119 30.738 31.823 0.057 0.000 0.664 353 V HN 0.088 nan 8.190 nan 0.000 0.461 354 L N -0.753 120.462 121.223 -0.013 0.000 2.027 354 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 354 L C 3.187 180.041 176.870 -0.027 0.000 1.074 354 L CA 1.648 56.481 54.840 -0.011 0.000 0.745 354 L CB -0.577 41.462 42.059 -0.035 0.000 0.898 354 L HN 0.223 nan 8.230 nan 0.000 0.433 355 R N 0.339 120.805 120.500 -0.057 0.000 2.083 355 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 355 R C 2.223 178.502 176.300 -0.035 0.000 1.137 355 R CA 1.448 57.516 56.100 -0.054 0.000 0.951 355 R CB -0.526 29.730 30.300 -0.074 0.000 0.851 355 R HN 0.319 nan 8.270 nan 0.000 0.434 356 K N 0.786 121.167 120.400 -0.032 0.000 2.147 356 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 356 K C 2.135 178.732 176.600 -0.005 0.000 1.049 356 K CA 0.883 57.157 56.287 -0.022 0.000 0.936 356 K CB -0.032 32.453 32.500 -0.026 0.000 0.722 356 K HN 0.114 nan 8.250 nan 0.000 0.446 357 L N -0.349 120.881 121.223 0.011 0.000 2.202 357 L HA 0.022 4.362 4.340 -0.000 0.000 0.205 357 L C 2.247 179.122 176.870 0.008 0.000 1.083 357 L CA 0.926 55.783 54.840 0.028 0.000 0.790 357 L CB -0.267 41.831 42.059 0.065 0.000 0.942 357 L HN 0.208 nan 8.230 nan 0.000 0.452 358 A N 0.288 123.106 122.820 -0.004 0.000 1.873 358 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 358 A C 2.422 179.999 177.584 -0.013 0.000 1.193 358 A CA 2.164 54.194 52.037 -0.012 0.000 0.629 358 A CB -1.071 17.917 19.000 -0.020 0.000 0.826 358 A HN 0.537 nan 8.150 nan 0.000 0.447 359 A N -0.265 122.546 122.820 -0.015 0.000 1.851 359 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 359 A C 2.570 180.148 177.584 -0.011 0.000 1.195 359 A CA 2.705 54.733 52.037 -0.015 0.000 0.622 359 A CB -1.386 17.603 19.000 -0.019 0.000 0.831 359 A HN 1.429 nan 8.150 nan 0.000 0.444 360 A N -0.789 122.027 122.820 -0.007 0.000 2.067 360 A HA -0.162 4.158 4.320 -0.000 0.000 0.224 360 A C 2.193 179.775 177.584 -0.003 0.000 1.172 360 A CA 2.328 54.364 52.037 -0.002 0.000 0.662 360 A CB -1.033 17.972 19.000 0.008 0.000 0.814 360 A HN 0.537 nan 8.150 nan 0.000 0.468 361 V N -0.789 119.122 119.914 -0.005 0.000 2.346 361 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 361 V C 2.496 178.584 176.094 -0.010 0.000 1.037 361 V CA 2.028 64.323 62.300 -0.009 0.000 1.029 361 V CB -0.804 31.012 31.823 -0.012 0.000 0.663 361 V HN 0.563 nan 8.190 nan 0.000 0.454 362 R N 0.216 120.709 120.500 -0.011 0.000 2.112 362 R HA -0.286 4.054 4.340 -0.000 0.000 0.242 362 R C 2.430 178.724 176.300 -0.010 0.000 1.137 362 R CA 2.152 58.245 56.100 -0.011 0.000 0.944 362 R CB -0.550 29.743 30.300 -0.012 0.000 0.857 362 R HN 0.428 nan 8.270 nan 0.000 0.435 363 Q N 0.960 120.754 119.800 -0.010 0.000 2.084 363 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 363 Q C 1.986 177.981 176.000 -0.008 0.000 0.978 363 Q CA 1.782 57.580 55.803 -0.009 0.000 0.844 363 Q CB -0.198 28.534 28.738 -0.010 0.000 0.898 363 Q HN 0.242 nan 8.270 nan 0.000 0.426 364 R N -0.460 120.036 120.500 -0.008 0.000 2.117 364 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 364 R C 2.169 178.464 176.300 -0.007 0.000 1.143 364 R CA 1.557 57.653 56.100 -0.007 0.000 0.968 364 R CB -0.042 30.254 30.300 -0.006 0.000 0.863 364 R HN 0.218 nan 8.270 nan 0.000 0.444 365 R N 0.045 120.540 120.500 -0.008 0.000 2.070 365 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 365 R C 2.303 178.598 176.300 -0.007 0.000 1.138 365 R CA 1.792 57.887 56.100 -0.008 0.000 0.936 365 R CB -0.423 29.871 30.300 -0.009 0.000 0.839 365 R HN 0.228 nan 8.270 nan 0.000 0.429 366 E N 0.793 120.988 120.200 -0.007 0.000 2.048 366 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 366 E C 1.762 178.359 176.600 -0.006 0.000 1.021 366 E CA 1.944 58.340 56.400 -0.007 0.000 0.825 366 E CB -0.314 29.381 29.700 -0.008 0.000 0.756 366 E HN 0.098 nan 8.360 nan 0.000 0.454 367 V N 1.490 121.400 119.914 -0.006 0.000 2.794 367 V HA -0.260 3.860 4.120 -0.000 0.000 0.260 367 V C 1.785 177.877 176.094 -0.004 0.000 1.103 367 V CA 1.971 64.268 62.300 -0.005 0.000 1.125 367 V CB -0.678 31.142 31.823 -0.005 0.000 0.702 367 V HN 0.331 nan 8.190 nan 0.000 0.494 368 N N -0.368 118.329 118.700 -0.004 0.000 2.511 368 N HA 0.231 4.971 4.740 -0.000 0.000 0.190 368 N C 0.657 176.165 175.510 -0.003 0.000 1.037 368 N CA 1.315 54.363 53.050 -0.004 0.000 0.895 368 N CB 0.532 39.017 38.487 -0.004 0.000 1.149 368 N HN 0.592 nan 8.380 nan 0.000 0.437 369 K N 0.000 120.398 120.400 -0.004 0.000 2.780 369 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 369 K CA 0.000 nan 56.287 nan 0.000 0.838 369 K CB 0.000 nan 32.500 nan 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543