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 2jbm_1_C DATA FIRST_RESID 3 DATA SEQUENCE MDAEGLALLL PPVTLAALVD SWLREDCPGL NYAALVSGAG PSQAALWAKS DATA SEQUENCE PGVLAGQPFF DAIFTQLNCQ VSWFLPEGSK LVPVARVAEV RGPAHCLLLG DATA SEQUENCE ERVALNTLAR CSGIASAAAA AVEAARGAGW TGHVAGTRKT TPGFRLVEKY DATA SEQUENCE GLLVGGAASH RYDLGGLVMV KDNHVVAAGG VEKAVRAARQ AADFALKVEV DATA SEQUENCE ECSSLQEAVQ AAEAGADLVL LDNFKPEELH PTATVLKAQF PSVAVEASGG DATA SEQUENCE ITLDNLPQFC GPHIDVISMG MLTQAAPALD FSLKLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.265 176.300 -0.058 0.000 1.140 3 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 3 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 4 D N 1.918 122.291 120.400 -0.046 0.000 2.658 4 D HA 0.214 4.854 4.640 -0.000 0.000 0.230 4 D C 0.956 177.225 176.300 -0.052 0.000 1.118 4 D CA 1.054 55.028 54.000 -0.044 0.000 0.848 4 D CB 1.160 41.941 40.800 -0.032 0.000 1.160 4 D HN 0.619 nan 8.370 nan 0.000 0.497 5 A N 4.134 126.916 122.820 -0.063 0.000 1.948 5 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 5 A C 1.880 179.425 177.584 -0.064 0.000 1.177 5 A CA 1.726 53.713 52.037 -0.084 0.000 0.636 5 A CB -0.534 18.414 19.000 -0.087 0.000 0.815 5 A HN 0.838 nan 8.150 nan 0.000 0.449 6 E N -0.989 119.182 120.200 -0.049 0.000 2.204 6 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 6 E C 1.880 178.464 176.600 -0.026 0.000 0.989 6 E CA 0.648 57.022 56.400 -0.043 0.000 0.824 6 E CB -0.259 29.417 29.700 -0.039 0.000 0.756 6 E HN 0.632 nan 8.360 nan 0.000 0.477 7 G N 0.540 109.327 108.800 -0.021 0.000 2.880 7 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.209 7 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.209 7 G C 1.386 176.290 174.900 0.007 0.000 1.157 7 G CA -0.155 44.938 45.100 -0.012 0.000 0.779 7 G HN 0.052 nan 8.290 nan 0.000 0.539 8 L N 1.021 122.257 121.223 0.021 0.000 2.201 8 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 8 L C 3.091 180.090 176.870 0.215 0.000 1.105 8 L CA 1.463 56.350 54.840 0.078 0.000 0.775 8 L CB -1.296 40.748 42.059 -0.025 0.000 0.913 8 L HN 0.323 nan 8.230 nan 0.000 0.440 9 A N 0.182 123.102 122.820 0.167 0.000 2.024 9 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 9 A C 2.293 179.845 177.584 -0.054 0.000 1.164 9 A CA 1.051 53.097 52.037 0.014 0.000 0.643 9 A CB -0.547 18.407 19.000 -0.076 0.000 0.806 9 A HN 0.416 nan 8.150 nan 0.000 0.451 10 L N -0.812 120.400 121.223 -0.018 0.000 2.265 10 L HA -0.153 4.187 4.340 -0.000 0.000 0.215 10 L C 2.137 178.987 176.870 -0.033 0.000 1.117 10 L CA 0.683 55.503 54.840 -0.033 0.000 0.782 10 L CB -0.609 41.438 42.059 -0.020 0.000 0.914 10 L HN 0.395 nan 8.230 nan 0.000 0.441 11 L N -0.149 121.071 121.223 -0.006 0.000 2.362 11 L HA -0.082 4.258 4.340 -0.000 0.000 0.219 11 L C 0.712 177.556 176.870 -0.043 0.000 1.134 11 L CA 0.529 55.367 54.840 -0.003 0.000 0.807 11 L CB -0.138 41.959 42.059 0.064 0.000 0.927 11 L HN 0.234 nan 8.230 nan 0.000 0.447 12 L N 1.001 122.166 121.223 -0.097 0.000 2.264 12 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 12 L C -2.189 174.599 176.870 -0.136 0.000 1.039 12 L CA -1.980 52.768 54.840 -0.153 0.000 0.829 12 L CB 0.515 42.369 42.059 -0.342 0.000 1.211 12 L HN -0.203 nan 8.230 nan 0.000 0.427 13 P HA 0.110 nan 4.420 nan 0.000 0.268 13 P C -1.921 175.321 177.300 -0.097 0.000 1.204 13 P CA -1.146 61.904 63.100 -0.084 0.000 0.768 13 P CB 0.296 31.958 31.700 -0.065 0.000 0.842 14 P HA -0.101 nan 4.420 nan 0.000 0.221 14 P C 1.172 178.422 177.300 -0.083 0.000 1.150 14 P CA 0.938 63.983 63.100 -0.092 0.000 0.800 14 P CB 0.088 31.744 31.700 -0.072 0.000 0.787 15 V N 0.407 120.279 119.914 -0.070 0.000 2.379 15 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 15 V C 2.569 178.619 176.094 -0.073 0.000 1.044 15 V CA 2.421 64.682 62.300 -0.065 0.000 1.036 15 V CB -1.910 29.882 31.823 -0.051 0.000 0.664 15 V HN 0.169 nan 8.190 nan 0.000 0.453 16 T N 0.663 115.175 114.554 -0.070 0.000 2.746 16 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 16 T C 1.920 176.565 174.700 -0.092 0.000 1.039 16 T CA 1.514 63.574 62.100 -0.066 0.000 1.142 16 T CB -0.297 68.545 68.868 -0.043 0.000 0.866 16 T HN 0.272 nan 8.240 nan 0.000 0.444 17 L N 0.686 121.847 121.223 -0.104 0.000 2.017 17 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 17 L C 3.130 179.895 176.870 -0.174 0.000 1.073 17 L CA 1.340 56.103 54.840 -0.128 0.000 0.745 17 L CB -0.804 41.159 42.059 -0.159 0.000 0.894 17 L HN 0.274 nan 8.230 nan 0.000 0.432 18 A N 0.094 122.832 122.820 -0.138 0.000 1.883 18 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 18 A C 2.518 180.002 177.584 -0.167 0.000 1.186 18 A CA 1.934 53.891 52.037 -0.134 0.000 0.624 18 A CB -0.725 18.219 19.000 -0.093 0.000 0.822 18 A HN 0.429 nan 8.150 nan 0.000 0.444 19 A N -0.883 121.844 122.820 -0.155 0.000 1.902 19 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 19 A C 2.108 179.538 177.584 -0.257 0.000 1.181 19 A CA 1.717 53.659 52.037 -0.158 0.000 0.623 19 A CB -0.592 18.343 19.000 -0.108 0.000 0.818 19 A HN 0.498 nan 8.150 nan 0.000 0.443 20 L N -0.209 120.802 121.223 -0.354 0.000 2.017 20 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 20 L C 2.538 178.706 176.870 -1.169 0.000 1.073 20 L CA 1.776 56.214 54.840 -0.671 0.000 0.745 20 L CB -0.673 41.013 42.059 -0.622 0.000 0.894 20 L HN 0.181 nan 8.230 nan 0.000 0.432 21 V N -0.240 119.154 119.914 -0.866 0.000 2.343 21 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 21 V C 2.230 178.152 176.094 -0.287 0.000 1.051 21 V CA 1.906 63.856 62.300 -0.583 0.000 1.036 21 V CB -0.659 31.006 31.823 -0.262 0.000 0.654 21 V HN 0.452 nan 8.190 nan 0.000 0.451 22 D N 0.243 120.500 120.400 -0.239 0.000 2.117 22 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 22 D C 2.435 178.681 176.300 -0.089 0.000 0.987 22 D CA 1.795 55.719 54.000 -0.127 0.000 0.829 22 D CB -0.373 40.364 40.800 -0.106 0.000 0.961 22 D HN 0.603 nan 8.370 nan 0.000 0.460 23 S N -0.240 115.374 115.700 -0.144 0.000 2.382 23 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 23 S C 1.953 176.626 174.600 0.121 0.000 1.027 23 S CA 0.593 58.771 58.200 -0.036 0.000 0.991 23 S CB -0.649 62.523 63.200 -0.046 0.000 0.823 23 S HN 0.270 nan 8.310 nan 0.000 0.469 24 W N 1.697 122.995 121.300 -0.003 0.000 2.381 24 W HA 0.270 4.930 4.660 -0.000 0.000 0.301 24 W C 2.243 178.740 176.519 -0.037 0.000 1.205 24 W CA -0.292 57.043 57.345 -0.017 0.000 1.285 24 W CB -1.332 28.123 29.460 -0.009 0.000 1.133 24 W HN 0.328 nan 8.180 nan 0.000 0.521 25 L N -0.059 121.269 121.223 0.175 0.000 2.093 25 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 25 L C 2.744 179.641 176.870 0.046 0.000 1.085 25 L CA 1.401 56.281 54.840 0.067 0.000 0.755 25 L CB -0.803 41.260 42.059 0.008 0.000 0.904 25 L HN -0.085 nan 8.230 nan 0.000 0.435 26 R N 0.396 120.923 120.500 0.045 0.000 2.096 26 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 26 R C 2.222 178.548 176.300 0.043 0.000 1.127 26 R CA 1.696 57.815 56.100 0.031 0.000 0.968 26 R CB -0.106 30.207 30.300 0.022 0.000 0.861 26 R HN 0.389 nan 8.270 nan 0.000 0.440 27 E N 0.029 120.271 120.200 0.070 0.000 2.077 27 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 27 E C 1.154 177.777 176.600 0.038 0.000 0.989 27 E CA 1.731 58.166 56.400 0.059 0.000 0.800 27 E CB -0.071 29.677 29.700 0.081 0.000 0.746 27 E HN 0.257 nan 8.360 nan 0.000 0.452 28 D N -0.981 119.443 120.400 0.040 0.000 2.289 28 D HA -0.035 4.605 4.640 -0.000 0.000 0.207 28 D C -0.560 175.756 176.300 0.027 0.000 0.966 28 D CA 0.318 54.332 54.000 0.023 0.000 0.868 28 D CB 0.333 41.141 40.800 0.014 0.000 0.943 28 D HN 0.066 nan 8.370 nan 0.000 0.514 29 C N 1.370 120.686 119.300 0.026 0.000 3.452 29 C HA 0.371 4.831 4.460 -0.000 0.000 0.251 29 C C -1.757 173.241 174.990 0.013 0.000 1.160 29 C CA -1.137 57.894 59.018 0.021 0.000 1.328 29 C CB 0.478 28.224 27.740 0.010 0.000 1.819 29 C HN 0.134 nan 8.230 nan 0.000 0.543 30 P HA 0.164 nan 4.420 nan 0.000 0.229 30 P C 0.849 178.150 177.300 0.003 0.000 1.160 30 P CA 1.217 64.326 63.100 0.015 0.000 0.777 30 P CB 0.602 32.316 31.700 0.024 0.000 0.814 31 G N -0.271 108.525 108.800 -0.006 0.000 3.377 31 G HA2 0.462 4.422 3.960 -0.000 0.000 0.182 31 G HA3 0.462 4.422 3.960 -0.000 0.000 0.182 31 G C -0.836 174.001 174.900 -0.105 0.000 1.166 31 G CA -0.539 44.540 45.100 -0.035 0.000 0.771 31 G HN 0.032 nan 8.290 nan 0.000 0.701 32 L N 1.417 122.507 121.223 -0.220 0.000 2.397 32 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 32 L C -0.112 176.467 176.870 -0.485 0.000 1.148 32 L CA -0.520 54.058 54.840 -0.436 0.000 0.825 32 L CB 0.855 42.454 42.059 -0.767 0.000 1.117 32 L HN 0.383 nan 8.230 nan 0.000 0.456 33 N N 1.500 120.014 118.700 -0.310 0.000 3.105 33 N HA 0.118 4.858 4.740 -0.000 0.000 0.256 33 N C 0.529 175.970 175.510 -0.115 0.000 1.174 33 N CA -0.178 52.790 53.050 -0.136 0.000 1.030 33 N CB 0.121 38.593 38.487 -0.025 0.000 1.305 33 N HN 0.372 nan 8.380 nan 0.000 0.509 34 Y N 1.252 121.566 120.300 0.024 0.000 2.193 34 Y HA -0.205 4.345 4.550 -0.000 0.000 0.285 34 Y C 2.256 178.169 175.900 0.022 0.000 1.166 34 Y CA 1.535 59.645 58.100 0.018 0.000 1.181 34 Y CB -0.358 38.111 38.460 0.014 0.000 0.976 34 Y HN 0.574 nan 8.280 nan 0.000 0.520 35 A N 0.227 123.157 122.820 0.184 0.000 2.121 35 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 35 A C 2.397 180.039 177.584 0.097 0.000 1.154 35 A CA 1.222 53.333 52.037 0.123 0.000 0.679 35 A CB -1.050 18.015 19.000 0.108 0.000 0.795 35 A HN 0.435 nan 8.150 nan 0.000 0.458 36 A N 0.081 122.955 122.820 0.089 0.000 1.978 36 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 36 A C 2.011 179.605 177.584 0.017 0.000 1.170 36 A CA 1.473 53.560 52.037 0.083 0.000 0.636 36 A CB -0.537 18.507 19.000 0.074 0.000 0.810 36 A HN 0.511 nan 8.150 nan 0.000 0.448 37 L N -0.569 120.666 121.223 0.019 0.000 2.275 37 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 37 L C 2.273 179.156 176.870 0.020 0.000 1.119 37 L CA 0.558 55.403 54.840 0.007 0.000 0.790 37 L CB -0.446 41.630 42.059 0.028 0.000 0.919 37 L HN 0.257 nan 8.230 nan 0.000 0.443 38 V N -0.598 119.341 119.914 0.041 0.000 2.346 38 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 38 V C 2.557 178.673 176.094 0.037 0.000 1.037 38 V CA 1.905 64.229 62.300 0.040 0.000 1.029 38 V CB -0.234 31.619 31.823 0.050 0.000 0.663 38 V HN 0.579 nan 8.190 nan 0.000 0.454 39 S N -0.534 115.196 115.700 0.049 0.000 2.439 39 S HA 0.329 4.799 4.470 -0.000 0.000 0.224 39 S C 1.348 175.971 174.600 0.038 0.000 1.029 39 S CA 0.645 58.877 58.200 0.053 0.000 0.946 39 S CB 0.072 63.321 63.200 0.081 0.000 0.797 39 S HN 1.219 nan 8.310 nan 0.000 0.504 40 G N 1.169 109.976 108.800 0.012 0.000 2.698 40 G HA2 0.124 4.084 3.960 -0.000 0.000 0.233 40 G HA3 0.124 4.084 3.960 -0.000 0.000 0.233 40 G C 0.346 175.246 174.900 -0.002 0.000 1.352 40 G CA -0.174 44.905 45.100 -0.034 0.000 0.879 40 G HN 1.419 nan 8.290 nan 0.000 0.567 41 A N -0.049 122.760 122.820 -0.018 0.000 2.503 41 A HA 0.721 5.041 4.320 -0.000 0.000 0.263 41 A C 1.399 179.033 177.584 0.084 0.000 1.258 41 A CA 1.363 53.456 52.037 0.092 0.000 0.936 41 A CB -0.218 18.772 19.000 -0.017 0.000 1.070 41 A HN 2.351 nan 8.150 nan 0.000 0.522 42 G N 1.215 110.041 108.800 0.043 0.000 2.432 42 G HA2 0.414 4.374 3.960 -0.000 0.000 0.239 42 G HA3 0.414 4.374 3.960 -0.000 0.000 0.239 42 G C -2.743 172.164 174.900 0.012 0.000 1.291 42 G CA -0.682 44.429 45.100 0.019 0.000 0.863 42 G HN 0.163 nan 8.290 nan 0.000 0.560 43 P HA 0.176 nan 4.420 nan 0.000 0.264 43 P C -0.270 176.994 177.300 -0.061 0.000 1.193 43 P CA 0.244 63.327 63.100 -0.029 0.000 0.763 43 P CB 1.062 32.744 31.700 -0.030 0.000 0.810 44 S N 2.058 117.702 115.700 -0.093 0.000 2.661 44 S HA 0.632 5.102 4.470 -0.000 0.000 0.285 44 S C -1.015 173.447 174.600 -0.230 0.000 1.138 44 S CA -0.731 57.380 58.200 -0.149 0.000 0.855 44 S CB 1.662 64.797 63.200 -0.108 0.000 1.136 44 S HN 0.315 nan 8.310 nan 0.000 0.484 45 Q N 0.142 119.712 119.800 -0.383 0.000 2.389 45 Q HA 0.822 5.162 4.340 -0.000 0.000 0.277 45 Q C -1.300 174.377 176.000 -0.538 0.000 1.082 45 Q CA -0.615 54.877 55.803 -0.519 0.000 0.810 45 Q CB 2.217 30.442 28.738 -0.855 0.000 1.374 45 Q HN 0.818 nan 8.270 nan 0.000 0.422 46 A N 0.790 123.478 122.820 -0.220 0.000 2.449 46 A HA 0.905 5.225 4.320 -0.000 0.000 0.302 46 A C -1.281 176.454 177.584 0.251 0.000 1.048 46 A CA -0.601 51.480 52.037 0.073 0.000 0.708 46 A CB 1.421 20.427 19.000 0.010 0.000 1.274 46 A HN 0.727 nan 8.150 nan 0.000 0.410 47 A N 1.249 124.298 122.820 0.382 0.000 2.290 47 A HA 0.618 4.938 4.320 -0.000 0.000 0.310 47 A C -0.532 176.978 177.584 -0.124 0.000 1.202 47 A CA -0.398 51.650 52.037 0.018 0.000 0.837 47 A CB 0.393 19.257 19.000 -0.227 0.000 1.139 47 A HN 1.542 nan 8.150 nan 0.000 0.509 48 L N 2.777 123.840 121.223 -0.267 0.000 2.265 48 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 48 L C -1.283 175.471 176.870 -0.194 0.000 1.058 48 L CA -0.150 54.610 54.840 -0.133 0.000 0.809 48 L CB 0.058 41.976 42.059 -0.235 0.000 1.179 48 L HN 0.664 nan 8.230 nan 0.000 0.429 49 W N 4.640 126.061 121.300 0.201 0.000 2.529 49 W HA 0.734 5.394 4.660 0.000 0.000 0.321 49 W C -0.207 176.472 176.519 0.267 0.000 1.047 49 W CA -0.817 56.643 57.345 0.191 0.000 1.216 49 W CB 1.761 31.296 29.460 0.125 0.000 1.357 49 W HN 0.707 nan 8.180 nan 0.000 0.489 50 A N 3.152 126.232 122.820 0.433 0.000 2.260 50 A HA 0.463 4.783 4.320 -0.000 0.000 0.308 50 A C 0.358 177.979 177.584 0.061 0.000 1.254 50 A CA -0.570 51.552 52.037 0.142 0.000 0.874 50 A CB 0.631 19.716 19.000 0.142 0.000 1.153 50 A HN 0.850 nan 8.150 nan 0.000 0.527 51 K N 0.985 121.336 120.400 -0.082 0.000 2.374 51 K HA 0.214 4.534 4.320 -0.000 0.000 0.202 51 K C -0.157 176.390 176.600 -0.089 0.000 1.040 51 K CA 0.298 56.560 56.287 -0.042 0.000 1.085 51 K CB 0.733 33.222 32.500 -0.018 0.000 0.873 51 K HN 0.553 nan 8.250 nan 0.000 0.539 52 S N 1.796 117.395 115.700 -0.167 0.000 2.536 52 S HA 0.442 4.912 4.470 -0.000 0.000 0.298 52 S C -2.663 171.876 174.600 -0.100 0.000 1.083 52 S CA -1.387 56.733 58.200 -0.134 0.000 0.995 52 S CB 1.903 64.995 63.200 -0.180 0.000 1.058 52 S HN -0.019 nan 8.310 nan 0.000 0.488 53 P HA 0.602 nan 4.420 nan 0.000 0.276 53 P C 0.299 177.587 177.300 -0.021 0.000 1.244 53 P CA 0.089 63.175 63.100 -0.023 0.000 0.801 53 P CB 0.893 32.587 31.700 -0.009 0.000 1.006 54 G N -0.533 108.269 108.800 0.003 0.000 2.347 54 G HA2 0.186 4.146 3.960 -0.000 0.000 0.224 54 G HA3 0.186 4.146 3.960 -0.000 0.000 0.224 54 G C -1.819 173.104 174.900 0.039 0.000 1.318 54 G CA -0.465 44.646 45.100 0.019 0.000 1.016 54 G HN 0.460 nan 8.290 nan 0.000 0.469 55 V N 0.860 120.808 119.914 0.056 0.000 2.540 55 V HA 0.623 4.743 4.120 -0.000 0.000 0.302 55 V C -0.119 176.041 176.094 0.110 0.000 1.035 55 V CA -0.657 61.681 62.300 0.062 0.000 0.873 55 V CB 1.488 33.332 31.823 0.035 0.000 0.992 55 V HN 0.893 nan 8.190 nan 0.000 0.428 56 L N 5.041 126.332 121.223 0.113 0.000 2.360 56 L HA 0.705 5.045 4.340 -0.000 0.000 0.276 56 L C 0.218 177.123 176.870 0.058 0.000 1.121 56 L CA 0.603 55.529 54.840 0.143 0.000 0.845 56 L CB 0.388 42.509 42.059 0.103 0.000 1.143 56 L HN 0.864 nan 8.230 nan 0.000 0.452 57 A N 3.369 126.244 122.820 0.091 0.000 2.517 57 A HA 0.708 5.028 4.320 -0.000 0.000 0.297 57 A C 0.310 178.002 177.584 0.180 0.000 1.050 57 A CA 0.106 52.202 52.037 0.098 0.000 0.694 57 A CB 1.414 20.465 19.000 0.085 0.000 1.277 57 A HN 1.542 nan 8.150 nan 0.000 0.400 58 G N 0.564 109.547 108.800 0.304 0.000 2.183 58 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.168 58 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.168 58 G C 0.703 175.740 174.900 0.228 0.000 1.008 58 G CA 0.501 45.844 45.100 0.405 0.000 0.677 58 G HN 0.741 nan 8.290 nan 0.000 0.498 59 Q N 0.172 119.907 119.800 -0.109 0.000 2.118 59 Q HA -0.165 4.175 4.340 -0.000 0.000 0.211 59 Q C -0.337 175.655 176.000 -0.013 0.000 0.998 59 Q CA 2.299 57.891 55.803 -0.351 0.000 0.872 59 Q CB -0.590 27.526 28.738 -1.037 0.000 0.925 59 Q HN 0.515 nan 8.270 nan 0.000 0.414 60 P HA -0.156 nan 4.420 nan 0.000 0.217 60 P C 0.709 177.870 177.300 -0.231 0.000 1.150 60 P CA 1.302 64.221 63.100 -0.301 0.000 0.832 60 P CB -0.146 31.146 31.700 -0.680 0.000 0.787 61 F N -2.260 117.715 119.950 0.041 0.000 2.163 61 F HA -0.029 4.498 4.527 -0.000 0.000 0.297 61 F C 2.322 178.278 175.800 0.260 0.000 1.094 61 F CA 0.754 58.844 58.000 0.151 0.000 1.290 61 F CB -1.214 37.920 39.000 0.223 0.000 1.017 61 F HN -0.188 nan 8.300 nan 0.000 0.483 62 F N 1.563 121.733 119.950 0.366 0.000 2.095 62 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 62 F C 2.093 178.116 175.800 0.373 0.000 1.104 62 F CA 1.796 60.018 58.000 0.369 0.000 1.232 62 F CB -0.360 38.937 39.000 0.495 0.000 0.987 62 F HN -0.112 nan 8.300 nan 0.000 0.475 63 D N 0.331 121.101 120.400 0.617 0.000 2.117 63 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 63 D C 2.357 178.787 176.300 0.216 0.000 0.987 63 D CA 1.480 55.739 54.000 0.432 0.000 0.829 63 D CB -0.763 40.242 40.800 0.342 0.000 0.961 63 D HN 0.376 nan 8.370 nan 0.000 0.460 64 A N 0.592 123.490 122.820 0.130 0.000 1.902 64 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 64 A C 2.374 179.961 177.584 0.005 0.000 1.181 64 A CA 0.978 53.037 52.037 0.037 0.000 0.623 64 A CB -0.779 18.214 19.000 -0.012 0.000 0.818 64 A HN 0.196 nan 8.150 nan 0.000 0.443 65 I N -1.770 118.791 120.570 -0.016 0.000 2.127 65 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 65 I C 2.299 178.246 176.117 -0.282 0.000 1.075 65 I CA 1.719 62.908 61.300 -0.185 0.000 1.334 65 I CB -0.377 37.424 38.000 -0.331 0.000 1.040 65 I HN 0.361 nan 8.210 nan 0.000 0.405 66 F N 0.155 120.048 119.950 -0.096 0.000 2.259 66 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 66 F C 2.646 178.408 175.800 -0.063 0.000 1.088 66 F CA 1.206 59.141 58.000 -0.108 0.000 1.358 66 F CB -0.611 38.300 39.000 -0.148 0.000 1.040 66 F HN -0.029 nan 8.300 nan 0.000 0.505 67 T N -0.696 113.931 114.554 0.121 0.000 2.720 67 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 67 T C 1.915 176.625 174.700 0.017 0.000 1.037 67 T CA 1.122 63.258 62.100 0.060 0.000 1.144 67 T CB -0.218 68.677 68.868 0.045 0.000 0.864 67 T HN 0.141 nan 8.240 nan 0.000 0.444 68 Q N 0.494 120.285 119.800 -0.014 0.000 2.291 68 Q HA 0.096 4.436 4.340 -0.000 0.000 0.206 68 Q C 1.750 177.731 176.000 -0.033 0.000 0.976 68 Q CA 0.859 56.641 55.803 -0.035 0.000 0.875 68 Q CB -0.279 28.422 28.738 -0.062 0.000 0.927 68 Q HN 0.506 nan 8.270 nan 0.000 0.450 69 L N 0.513 121.722 121.223 -0.022 0.000 2.769 69 L HA 0.156 4.496 4.340 -0.000 0.000 0.240 69 L C -0.251 176.617 176.870 -0.005 0.000 1.163 69 L CA -0.271 54.554 54.840 -0.024 0.000 0.962 69 L CB 0.046 42.085 42.059 -0.033 0.000 1.258 69 L HN 0.107 nan 8.230 nan 0.000 0.513 70 N N -0.412 118.294 118.700 0.010 0.000 2.754 70 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 70 N C -0.476 175.038 175.510 0.008 0.000 1.093 70 N CA 0.621 53.674 53.050 0.006 0.000 0.699 70 N CB -1.786 36.698 38.487 -0.006 0.000 1.016 70 N HN 0.299 nan 8.380 nan 0.000 0.552 71 C N 0.167 119.493 119.300 0.043 0.000 2.667 71 C HA 0.599 5.058 4.460 -0.000 0.000 0.323 71 C C 0.437 175.428 174.990 0.001 0.000 1.214 71 C CA -0.671 58.351 59.018 0.006 0.000 1.721 71 C CB 2.115 29.869 27.740 0.023 0.000 2.275 71 C HN 0.275 nan 8.230 nan 0.000 0.491 72 Q N 0.526 120.282 119.800 -0.072 0.000 2.377 72 Q HA 0.764 5.104 4.340 -0.000 0.000 0.271 72 Q C -1.201 174.714 176.000 -0.141 0.000 1.077 72 Q CA -0.420 55.346 55.803 -0.060 0.000 0.820 72 Q CB 1.840 30.548 28.738 -0.049 0.000 1.347 72 Q HN 0.523 nan 8.270 nan 0.000 0.444 73 V N 1.133 120.977 119.914 -0.117 0.000 2.540 73 V HA 0.622 4.742 4.120 -0.000 0.000 0.302 73 V C -0.707 175.197 176.094 -0.316 0.000 1.035 73 V CA -0.747 61.385 62.300 -0.281 0.000 0.873 73 V CB 2.041 33.729 31.823 -0.224 0.000 0.992 73 V HN 0.752 nan 8.190 nan 0.000 0.428 74 S N 3.573 118.991 115.700 -0.470 0.000 2.456 74 S HA 0.534 5.004 4.470 -0.000 0.000 0.316 74 S C -1.051 173.061 174.600 -0.814 0.000 1.089 74 S CA -0.532 57.423 58.200 -0.409 0.000 1.101 74 S CB 0.669 63.752 63.200 -0.196 0.000 0.995 74 S HN 0.632 nan 8.310 nan 0.000 0.468 75 W N 2.616 123.687 121.300 -0.381 0.000 2.417 75 W HA 0.453 5.113 4.660 -0.000 0.000 0.317 75 W C 0.116 176.453 176.519 -0.304 0.000 1.121 75 W CA -0.802 56.284 57.345 -0.432 0.000 1.208 75 W CB 0.382 29.713 29.460 -0.215 0.000 1.253 75 W HN 0.659 nan 8.180 nan 0.000 0.533 76 F N 1.581 121.624 119.950 0.155 0.000 2.721 76 F HA 0.351 4.877 4.527 -0.000 0.000 0.301 76 F C 0.310 176.166 175.800 0.093 0.000 1.096 76 F CA -0.387 57.657 58.000 0.073 0.000 1.308 76 F CB -0.459 38.536 39.000 -0.009 0.000 1.086 76 F HN -0.070 nan 8.300 nan 0.000 0.587 77 L N 1.949 123.330 121.223 0.264 0.000 2.386 77 L HA 0.477 4.817 4.340 -0.000 0.000 0.271 77 L C -2.407 174.514 176.870 0.085 0.000 0.993 77 L CA -2.164 52.774 54.840 0.164 0.000 0.819 77 L CB 2.328 44.478 42.059 0.151 0.000 1.294 77 L HN -0.303 nan 8.230 nan 0.000 0.414 78 P HA 0.042 nan 4.420 nan 0.000 0.272 78 P C -0.665 176.572 177.300 -0.105 0.000 1.230 78 P CA -0.404 62.669 63.100 -0.045 0.000 0.788 78 P CB 0.720 32.409 31.700 -0.020 0.000 0.949 79 E N 0.764 120.856 120.200 -0.180 0.000 2.502 79 E HA 0.235 4.585 4.350 -0.000 0.000 0.261 79 E C 1.329 177.874 176.600 -0.092 0.000 0.974 79 E CA 1.664 57.960 56.400 -0.173 0.000 0.936 79 E CB -0.785 28.821 29.700 -0.157 0.000 0.926 79 E HN 0.772 nan 8.360 nan 0.000 0.459 80 G N 2.964 111.723 108.800 -0.069 0.000 2.176 80 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 80 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 80 G C 0.281 175.172 174.900 -0.014 0.000 0.979 80 G CA 0.218 45.292 45.100 -0.044 0.000 0.641 80 G HN 0.601 nan 8.290 nan 0.000 0.530 81 S N 1.507 117.206 115.700 -0.002 0.000 2.568 81 S HA 0.392 4.862 4.470 -0.000 0.000 0.282 81 S C 0.767 175.391 174.600 0.039 0.000 1.338 81 S CA -0.186 58.028 58.200 0.024 0.000 1.045 81 S CB 0.830 64.056 63.200 0.044 0.000 0.873 81 S HN 0.352 nan 8.310 nan 0.000 0.516 82 K N 2.234 122.655 120.400 0.036 0.000 2.448 82 K HA 0.189 4.509 4.320 -0.000 0.000 0.278 82 K C -0.389 176.245 176.600 0.057 0.000 1.009 82 K CA 0.204 56.515 56.287 0.041 0.000 0.995 82 K CB 0.129 32.648 32.500 0.031 0.000 0.917 82 K HN 0.493 nan 8.250 nan 0.000 0.481 83 L N 2.710 123.967 121.223 0.058 0.000 2.272 83 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 83 L C -0.352 176.544 176.870 0.043 0.000 1.032 83 L CA -0.969 53.910 54.840 0.065 0.000 0.810 83 L CB 1.463 43.560 42.059 0.064 0.000 1.205 83 L HN 0.138 nan 8.230 nan 0.000 0.422 84 V N 4.882 124.828 119.914 0.054 0.000 2.284 84 V HA 0.313 4.433 4.120 -0.000 0.000 0.274 84 V C -1.921 174.207 176.094 0.057 0.000 1.023 84 V CA -1.452 60.874 62.300 0.044 0.000 0.808 84 V CB 1.137 32.986 31.823 0.043 0.000 1.035 84 V HN 0.600 nan 8.190 nan 0.000 0.445 85 P HA 0.238 nan 4.420 nan 0.000 0.274 85 P C -0.482 176.851 177.300 0.055 0.000 1.231 85 P CA -0.134 62.999 63.100 0.054 0.000 0.790 85 P CB 1.375 33.084 31.700 0.015 0.000 0.951 86 V N 1.782 121.740 119.914 0.073 0.000 2.385 86 V HA 0.459 4.579 4.120 -0.000 0.000 0.269 86 V C 0.665 176.920 176.094 0.270 0.000 1.043 86 V CA -0.323 62.058 62.300 0.136 0.000 0.906 86 V CB 0.312 32.162 31.823 0.045 0.000 0.995 86 V HN 0.763 nan 8.190 nan 0.000 0.467 87 A N 5.388 128.394 122.820 0.311 0.000 2.337 87 A HA 0.695 5.015 4.320 -0.000 0.000 0.329 87 A C 0.077 177.820 177.584 0.266 0.000 1.146 87 A CA -0.839 51.363 52.037 0.275 0.000 0.800 87 A CB 0.753 19.860 19.000 0.179 0.000 1.220 87 A HN 0.801 nan 8.150 nan 0.000 0.472 88 R N 2.949 123.481 120.500 0.054 0.000 2.248 88 R HA 0.366 4.706 4.340 -0.000 0.000 0.337 88 R C -0.162 176.157 176.300 0.031 0.000 1.106 88 R CA -0.207 55.708 56.100 -0.309 0.000 0.959 88 R CB 0.280 30.324 30.300 -0.427 0.000 1.075 88 R HN 0.525 nan 8.270 nan 0.000 0.480 89 V N 3.209 123.112 119.914 -0.018 0.000 2.725 89 V HA 0.222 4.342 4.120 -0.000 0.000 0.247 89 V C 0.644 176.624 176.094 -0.189 0.000 1.058 89 V CA 1.409 63.748 62.300 0.067 0.000 1.080 89 V CB 0.149 32.054 31.823 0.137 0.000 0.713 89 V HN 0.860 nan 8.190 nan 0.000 0.465 90 A N -0.585 121.911 122.820 -0.540 0.000 2.586 90 A HA 0.684 5.004 4.320 -0.000 0.000 0.291 90 A C -1.224 175.859 177.584 -0.835 0.000 1.062 90 A CA -0.503 50.834 52.037 -1.167 0.000 0.666 90 A CB 1.539 19.687 19.000 -1.420 0.000 1.281 90 A HN 0.153 nan 8.150 nan 0.000 0.421 91 E N 0.318 120.015 120.200 -0.839 0.000 2.266 91 E HA 0.657 5.007 4.350 -0.000 0.000 0.268 91 E C -1.697 174.676 176.600 -0.377 0.000 0.879 91 E CA -0.614 55.599 56.400 -0.313 0.000 0.762 91 E CB 2.063 31.767 29.700 0.007 0.000 1.199 91 E HN 0.545 nan 8.360 nan 0.000 0.422 92 V N 4.077 123.814 119.914 -0.295 0.000 2.495 92 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 92 V C -0.296 175.616 176.094 -0.304 0.000 1.031 92 V CA -0.789 61.275 62.300 -0.395 0.000 0.871 92 V CB 1.649 33.077 31.823 -0.658 0.000 0.988 92 V HN 0.674 nan 8.190 nan 0.000 0.432 93 R N 2.153 122.495 120.500 -0.263 0.000 2.599 93 R HA 0.865 5.205 4.340 -0.000 0.000 0.295 93 R C -0.002 176.201 176.300 -0.163 0.000 0.963 93 R CA -0.473 55.512 56.100 -0.192 0.000 0.883 93 R CB 2.345 32.566 30.300 -0.133 0.000 1.171 93 R HN 1.058 nan 8.270 nan 0.000 0.450 94 G N 2.193 110.914 108.800 -0.132 0.000 2.315 94 G HA2 0.194 4.154 3.960 -0.000 0.000 0.294 94 G HA3 0.194 4.154 3.960 -0.000 0.000 0.294 94 G C -3.168 171.694 174.900 -0.064 0.000 1.300 94 G CA -1.008 44.040 45.100 -0.088 0.000 0.843 94 G HN 0.244 nan 8.290 nan 0.000 0.527 95 P HA 0.327 nan 4.420 nan 0.000 0.266 95 P C 1.020 178.329 177.300 0.016 0.000 1.195 95 P CA 0.758 63.874 63.100 0.027 0.000 0.768 95 P CB 1.106 32.856 31.700 0.082 0.000 0.838 96 A N 4.045 126.914 122.820 0.081 0.000 1.892 96 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 96 A C 1.977 179.616 177.584 0.092 0.000 1.188 96 A CA 2.068 54.145 52.037 0.066 0.000 0.631 96 A CB -1.798 17.244 19.000 0.069 0.000 0.822 96 A HN 0.790 nan 8.150 nan 0.000 0.447 97 H N -0.999 118.080 119.070 0.015 0.000 2.423 97 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 97 H C 2.134 177.484 175.328 0.037 0.000 1.075 97 H CA 1.638 57.700 56.048 0.024 0.000 1.342 97 H CB -1.321 28.449 29.762 0.014 0.000 1.395 97 H HN 0.431 nan 8.280 nan 0.000 0.530 98 C N 1.255 120.204 119.300 -0.586 0.000 2.446 98 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 98 C C 3.299 178.273 174.990 -0.026 0.000 1.275 98 C CA 0.447 59.258 59.018 -0.344 0.000 1.727 98 C CB -1.071 26.470 27.740 -0.331 0.000 2.010 98 C HN 0.455 nan 8.230 nan 0.000 0.486 99 L N 0.469 121.699 121.223 0.012 0.000 2.012 99 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 99 L C 2.501 179.483 176.870 0.188 0.000 1.073 99 L CA 1.591 56.506 54.840 0.125 0.000 0.748 99 L CB -0.626 41.420 42.059 -0.022 0.000 0.891 99 L HN 0.406 nan 8.230 nan 0.000 0.431 100 L N -1.010 120.270 121.223 0.095 0.000 2.240 100 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 100 L C 2.456 179.369 176.870 0.071 0.000 1.106 100 L CA 0.249 55.146 54.840 0.094 0.000 0.793 100 L CB -0.339 41.771 42.059 0.085 0.000 0.927 100 L HN 0.265 nan 8.230 nan 0.000 0.446 101 L N 0.401 121.649 121.223 0.041 0.000 2.093 101 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 101 L C 2.203 179.044 176.870 -0.048 0.000 1.085 101 L CA 1.938 56.780 54.840 0.003 0.000 0.755 101 L CB -0.857 41.189 42.059 -0.023 0.000 0.904 101 L HN 0.083 nan 8.230 nan 0.000 0.435 102 G N -1.502 107.251 108.800 -0.079 0.000 2.551 102 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 102 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 102 G C 1.356 176.081 174.900 -0.293 0.000 1.137 102 G CA 0.479 45.354 45.100 -0.375 0.000 0.798 102 G HN 0.515 nan 8.290 nan 0.000 0.536 103 E N 0.543 120.765 120.200 0.038 0.000 2.035 103 E HA -0.310 4.040 4.350 -0.000 0.000 0.204 103 E C 2.448 179.081 176.600 0.055 0.000 1.025 103 E CA 1.596 58.081 56.400 0.143 0.000 0.835 103 E CB -0.094 29.701 29.700 0.159 0.000 0.764 103 E HN 0.281 nan 8.360 nan 0.000 0.457 104 R N 0.139 120.653 120.500 0.023 0.000 2.066 104 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 104 R C 2.351 178.634 176.300 -0.028 0.000 1.131 104 R CA 1.568 57.678 56.100 0.018 0.000 0.955 104 R CB -0.739 29.568 30.300 0.011 0.000 0.851 104 R HN 0.170 nan 8.270 nan 0.000 0.432 105 V N 0.931 120.802 119.914 -0.072 0.000 2.332 105 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 105 V C 2.352 178.382 176.094 -0.107 0.000 1.055 105 V CA 2.053 64.292 62.300 -0.101 0.000 1.038 105 V CB -0.980 30.812 31.823 -0.052 0.000 0.651 105 V HN 0.560 nan 8.190 nan 0.000 0.450 106 A N -0.422 122.294 122.820 -0.174 0.000 1.902 106 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 106 A C 2.211 179.863 177.584 0.114 0.000 1.181 106 A CA 1.793 53.719 52.037 -0.184 0.000 0.623 106 A CB -0.503 18.088 19.000 -0.682 0.000 0.818 106 A HN 0.507 nan 8.150 nan 0.000 0.443 107 L N -0.393 120.915 121.223 0.141 0.000 2.056 107 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 107 L C 2.283 179.249 176.870 0.160 0.000 1.078 107 L CA 1.082 56.056 54.840 0.223 0.000 0.749 107 L CB -0.655 41.543 42.059 0.232 0.000 0.901 107 L HN 0.345 nan 8.230 nan 0.000 0.433 108 N N -0.425 118.308 118.700 0.055 0.000 2.120 108 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 108 N C 1.837 177.337 175.510 -0.017 0.000 1.024 108 N CA 1.877 54.916 53.050 -0.018 0.000 0.852 108 N CB -0.577 37.825 38.487 -0.142 0.000 1.003 108 N HN 0.271 nan 8.380 nan 0.000 0.424 109 T N 1.495 116.036 114.554 -0.022 0.000 2.701 109 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 109 T C 2.010 176.806 174.700 0.159 0.000 1.040 109 T CA 0.539 62.669 62.100 0.050 0.000 1.147 109 T CB -0.424 68.442 68.868 -0.003 0.000 0.865 109 T HN 0.052 nan 8.240 nan 0.000 0.426 110 L N 1.278 122.615 121.223 0.190 0.000 2.046 110 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 110 L C 2.640 179.626 176.870 0.195 0.000 1.077 110 L CA 1.695 56.607 54.840 0.119 0.000 0.747 110 L CB -0.906 41.097 42.059 -0.094 0.000 0.896 110 L HN 0.247 nan 8.230 nan 0.000 0.432 111 A N -0.611 122.389 122.820 0.300 0.000 1.908 111 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 111 A C 2.440 180.193 177.584 0.282 0.000 1.181 111 A CA 1.984 54.288 52.037 0.445 0.000 0.627 111 A CB -0.488 18.717 19.000 0.341 0.000 0.818 111 A HN 0.473 nan 8.150 nan 0.000 0.445 112 R N -1.664 118.962 120.500 0.209 0.000 2.075 112 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 112 R C 2.370 178.786 176.300 0.193 0.000 1.114 112 R CA 1.169 57.383 56.100 0.191 0.000 0.972 112 R CB -0.799 29.636 30.300 0.226 0.000 0.869 112 R HN 0.637 nan 8.270 nan 0.000 0.437 113 C N 0.301 119.714 119.300 0.188 0.000 2.413 113 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 113 C C 2.658 177.745 174.990 0.163 0.000 1.236 113 C CA 1.439 60.546 59.018 0.148 0.000 1.735 113 C CB -0.745 27.095 27.740 0.167 0.000 2.031 113 C HN 0.460 nan 8.230 nan 0.000 0.474 114 S N 0.220 116.050 115.700 0.216 0.000 2.383 114 S HA -0.017 4.453 4.470 -0.000 0.000 0.227 114 S C 1.970 176.668 174.600 0.165 0.000 1.026 114 S CA 1.325 59.661 58.200 0.226 0.000 0.981 114 S CB -0.681 62.770 63.200 0.418 0.000 0.818 114 S HN 0.836 nan 8.310 nan 0.000 0.472 115 G N 1.543 110.439 108.800 0.161 0.000 2.422 115 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 115 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 115 G C 1.325 176.272 174.900 0.077 0.000 1.146 115 G CA 0.596 45.757 45.100 0.102 0.000 0.769 115 G HN 0.483 nan 8.290 nan 0.000 0.547 116 I N 1.146 121.766 120.570 0.084 0.000 2.233 116 I HA -0.069 4.101 4.170 -0.000 0.000 0.243 116 I C 3.265 179.409 176.117 0.044 0.000 1.093 116 I CA 0.831 62.167 61.300 0.060 0.000 1.380 116 I CB -0.175 37.863 38.000 0.063 0.000 1.067 116 I HN 0.222 nan 8.210 nan 0.000 0.413 117 A N 0.191 123.038 122.820 0.047 0.000 1.940 117 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 117 A C 2.469 180.068 177.584 0.025 0.000 1.176 117 A CA 2.291 54.340 52.037 0.021 0.000 0.631 117 A CB -0.716 18.294 19.000 0.017 0.000 0.814 117 A HN 0.403 nan 8.150 nan 0.000 0.446 118 S N -0.138 115.587 115.700 0.042 0.000 2.356 118 S HA -0.026 4.444 4.470 -0.000 0.000 0.223 118 S C 2.338 176.953 174.600 0.026 0.000 1.032 118 S CA 1.185 59.406 58.200 0.035 0.000 1.005 118 S CB -0.508 62.715 63.200 0.039 0.000 0.867 118 S HN 0.815 nan 8.310 nan 0.000 0.449 119 A N 1.740 124.576 122.820 0.028 0.000 1.877 119 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 119 A C 2.379 179.975 177.584 0.020 0.000 1.186 119 A CA 1.755 53.806 52.037 0.023 0.000 0.620 119 A CB -1.190 17.824 19.000 0.024 0.000 0.822 119 A HN 0.511 nan 8.150 nan 0.000 0.443 120 A N -0.073 122.758 122.820 0.019 0.000 1.883 120 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 120 A C 2.529 180.123 177.584 0.016 0.000 1.186 120 A CA 2.325 54.371 52.037 0.015 0.000 0.624 120 A CB -1.113 17.891 19.000 0.006 0.000 0.822 120 A HN 1.125 nan 8.150 nan 0.000 0.444 121 A N -0.291 122.536 122.820 0.012 0.000 1.933 121 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 121 A C 2.487 180.084 177.584 0.021 0.000 1.175 121 A CA 2.121 54.166 52.037 0.012 0.000 0.628 121 A CB -0.959 18.046 19.000 0.009 0.000 0.814 121 A HN 1.078 nan 8.150 nan 0.000 0.444 122 A N -0.198 122.635 122.820 0.022 0.000 1.898 122 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 122 A C 2.494 180.096 177.584 0.031 0.000 1.181 122 A CA 2.007 54.058 52.037 0.024 0.000 0.620 122 A CB -0.947 18.065 19.000 0.020 0.000 0.819 122 A HN 1.008 nan 8.150 nan 0.000 0.442 123 A N -0.560 122.279 122.820 0.031 0.000 1.873 123 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 123 A C 2.216 179.840 177.584 0.066 0.000 1.186 123 A CA 1.692 53.753 52.037 0.040 0.000 0.616 123 A CB -0.956 18.063 19.000 0.032 0.000 0.823 123 A HN 0.378 nan 8.150 nan 0.000 0.442 124 V N 0.328 120.281 119.914 0.065 0.000 2.332 124 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 124 V C 2.643 178.785 176.094 0.080 0.000 1.055 124 V CA 2.500 64.848 62.300 0.081 0.000 1.038 124 V CB -0.736 31.113 31.823 0.044 0.000 0.651 124 V HN 0.752 nan 8.190 nan 0.000 0.450 125 E N 0.938 121.171 120.200 0.055 0.000 2.077 125 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 125 E C 2.087 178.723 176.600 0.060 0.000 0.989 125 E CA 1.767 58.196 56.400 0.050 0.000 0.800 125 E CB -0.498 29.223 29.700 0.034 0.000 0.746 125 E HN 0.506 nan 8.360 nan 0.000 0.452 126 A N 0.757 123.613 122.820 0.060 0.000 1.898 126 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 126 A C 2.451 180.084 177.584 0.082 0.000 1.181 126 A CA 1.999 54.070 52.037 0.057 0.000 0.620 126 A CB -1.003 18.023 19.000 0.043 0.000 0.819 126 A HN 0.394 nan 8.150 nan 0.000 0.442 127 A N -0.298 122.596 122.820 0.123 0.000 1.877 127 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 127 A C 2.270 180.000 177.584 0.243 0.000 1.186 127 A CA 1.705 53.875 52.037 0.222 0.000 0.620 127 A CB -0.524 18.710 19.000 0.390 0.000 0.822 127 A HN 0.534 nan 8.150 nan 0.000 0.443 128 R N -0.563 120.040 120.500 0.173 0.000 2.081 128 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 128 R C 2.217 178.573 176.300 0.093 0.000 1.131 128 R CA 1.544 57.717 56.100 0.121 0.000 0.960 128 R CB -0.695 29.650 30.300 0.076 0.000 0.856 128 R HN 0.471 nan 8.270 nan 0.000 0.436 129 G N -0.324 108.523 108.800 0.077 0.000 2.448 129 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 129 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 129 G C 1.283 176.218 174.900 0.058 0.000 1.127 129 G CA 0.678 45.811 45.100 0.056 0.000 0.766 129 G HN 0.469 nan 8.290 nan 0.000 0.552 130 A N -0.347 122.522 122.820 0.081 0.000 2.238 130 A HA 0.467 4.787 4.320 -0.000 0.000 0.208 130 A C 2.017 179.661 177.584 0.100 0.000 1.177 130 A CA 1.244 53.326 52.037 0.074 0.000 0.804 130 A CB -0.418 18.621 19.000 0.064 0.000 0.823 130 A HN 1.549 nan 8.150 nan 0.000 0.482 131 G N -2.560 106.308 108.800 0.114 0.000 2.143 131 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 131 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 131 G C -0.169 174.830 174.900 0.165 0.000 0.991 131 G CA 0.276 45.438 45.100 0.103 0.000 0.689 131 G HN 0.729 nan 8.290 nan 0.000 0.522 132 W N 1.638 122.939 121.300 0.001 0.000 2.351 132 W HA 0.586 5.246 4.660 -0.000 0.000 0.311 132 W C 1.397 177.926 176.519 0.017 0.000 1.168 132 W CA 0.134 57.483 57.345 0.005 0.000 1.200 132 W CB 1.202 30.675 29.460 0.022 0.000 1.221 132 W HN 0.360 nan 8.180 nan 0.000 0.519 133 T N 1.832 116.109 114.554 -0.462 0.000 3.105 133 T HA 0.344 4.694 4.350 -0.000 0.000 0.253 133 T C 0.742 174.995 174.700 -0.745 0.000 1.047 133 T CA 0.065 61.903 62.100 -0.437 0.000 0.944 133 T CB -0.209 68.504 68.868 -0.258 0.000 1.016 133 T HN 0.442 nan 8.240 nan 0.000 0.544 134 G N 0.318 108.068 108.800 -1.751 0.000 2.553 134 G HA2 0.457 4.417 3.960 -0.000 0.000 0.278 134 G HA3 0.457 4.417 3.960 -0.000 0.000 0.278 134 G C -0.988 173.359 174.900 -0.922 0.000 1.349 134 G CA -0.857 43.173 45.100 -1.783 0.000 1.037 134 G HN 0.667 nan 8.290 nan 0.000 0.508 135 H N -1.457 117.307 119.070 -0.510 0.000 2.476 135 H HA 0.365 4.921 4.556 -0.000 0.000 0.328 135 H C -0.496 174.942 175.328 0.185 0.000 1.073 135 H CA -1.021 54.966 56.048 -0.102 0.000 1.229 135 H CB 2.024 31.734 29.762 -0.088 0.000 1.432 135 H HN 0.154 nan 8.280 nan 0.000 0.477 136 V N 2.799 122.908 119.914 0.325 0.000 2.555 136 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 136 V C 0.357 176.503 176.094 0.087 0.000 1.044 136 V CA -0.114 62.320 62.300 0.223 0.000 1.026 136 V CB 0.760 32.687 31.823 0.173 0.000 0.981 136 V HN 0.890 nan 8.190 nan 0.000 0.480 137 A N 3.835 126.669 122.820 0.023 0.000 2.469 137 A HA 0.929 5.249 4.320 -0.000 0.000 0.299 137 A C 0.185 177.776 177.584 0.013 0.000 1.098 137 A CA -0.060 51.959 52.037 -0.030 0.000 0.737 137 A CB 1.726 20.555 19.000 -0.285 0.000 1.312 137 A HN 0.958 nan 8.150 nan 0.000 0.414 138 G N -0.668 108.169 108.800 0.062 0.000 2.583 138 G HA2 0.669 4.629 3.960 -0.000 0.000 0.280 138 G HA3 0.669 4.629 3.960 -0.000 0.000 0.280 138 G C 0.104 175.070 174.900 0.110 0.000 1.376 138 G CA 0.302 45.442 45.100 0.067 0.000 1.043 138 G HN 1.574 nan 8.290 nan 0.000 0.538 139 T N -3.958 110.639 114.554 0.071 0.000 2.696 139 T HA 0.435 4.785 4.350 -0.000 0.000 0.291 139 T C 0.499 175.206 174.700 0.012 0.000 1.095 139 T CA -0.814 61.324 62.100 0.064 0.000 1.026 139 T CB 1.781 70.676 68.868 0.044 0.000 1.390 139 T HN 0.283 nan 8.240 nan 0.000 0.513 140 R N -0.028 120.469 120.500 -0.004 0.000 2.335 140 R HA 0.204 4.544 4.340 -0.000 0.000 0.223 140 R C 0.236 176.519 176.300 -0.027 0.000 0.940 140 R CA 0.008 56.083 56.100 -0.042 0.000 1.086 140 R CB -0.089 30.189 30.300 -0.037 0.000 1.073 140 R HN 0.416 nan 8.270 nan 0.000 0.504 141 K N 1.637 122.031 120.400 -0.009 0.000 2.480 141 K HA 0.026 4.346 4.320 -0.000 0.000 0.241 141 K C -0.183 176.418 176.600 0.001 0.000 1.261 141 K CA 0.051 56.336 56.287 -0.002 0.000 1.193 141 K CB 0.295 32.797 32.500 0.004 0.000 1.598 141 K HN 0.101 nan 8.250 nan 0.000 0.278 142 T N -2.805 111.746 114.554 -0.006 0.000 2.942 142 T HA 0.265 4.615 4.350 -0.000 0.000 0.289 142 T C 0.319 175.040 174.700 0.034 0.000 1.044 142 T CA -0.934 61.173 62.100 0.011 0.000 1.023 142 T CB 1.550 70.403 68.868 -0.025 0.000 1.123 142 T HN -0.007 nan 8.240 nan 0.000 0.512 143 T N 4.014 118.616 114.554 0.080 0.000 2.817 143 T HA 0.280 4.630 4.350 -0.000 0.000 0.295 143 T C -2.340 172.419 174.700 0.097 0.000 0.958 143 T CA -0.419 61.729 62.100 0.079 0.000 1.157 143 T CB -0.090 68.831 68.868 0.089 0.000 0.898 143 T HN 0.459 nan 8.240 nan 0.000 0.536 144 P HA 0.127 nan 4.420 nan 0.000 0.260 144 P C 1.125 178.490 177.300 0.109 0.000 1.172 144 P CA 1.014 64.152 63.100 0.064 0.000 0.760 144 P CB 0.148 31.872 31.700 0.039 0.000 0.773 145 G N 2.363 111.242 108.800 0.132 0.000 2.234 145 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 145 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 145 G C 0.488 175.582 174.900 0.324 0.000 0.987 145 G CA -0.075 45.142 45.100 0.195 0.000 0.625 145 G HN 0.515 nan 8.290 nan 0.000 0.532 146 F N 1.196 121.188 119.950 0.070 0.000 2.654 146 F HA 0.470 4.997 4.527 -0.000 0.000 0.303 146 F C 1.938 177.757 175.800 0.031 0.000 1.099 146 F CA 0.140 58.175 58.000 0.058 0.000 1.270 146 F CB 0.042 39.023 39.000 -0.032 0.000 1.024 146 F HN 0.172 nan 8.300 nan 0.000 0.548 147 R N -0.163 120.364 120.500 0.044 0.000 2.081 147 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 147 R C 2.043 178.315 176.300 -0.047 0.000 1.131 147 R CA 1.787 57.845 56.100 -0.070 0.000 0.960 147 R CB -0.447 29.742 30.300 -0.185 0.000 0.856 147 R HN 0.382 nan 8.270 nan 0.000 0.436 148 L N 0.426 121.690 121.223 0.068 0.000 2.042 148 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 148 L C 2.080 178.993 176.870 0.071 0.000 1.076 148 L CA 1.563 56.524 54.840 0.202 0.000 0.749 148 L CB -0.273 41.933 42.059 0.244 0.000 0.893 148 L HN 0.048 nan 8.230 nan 0.000 0.432 149 V N -0.602 119.072 119.914 -0.399 0.000 2.358 149 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 149 V C 2.415 178.317 176.094 -0.319 0.000 1.047 149 V CA 1.912 63.755 62.300 -0.761 0.000 1.035 149 V CB -0.642 30.165 31.823 -1.693 0.000 0.658 149 V HN 0.488 nan 8.190 nan 0.000 0.452 150 E N -0.034 119.979 120.200 -0.312 0.000 2.072 150 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 150 E C 2.308 178.920 176.600 0.019 0.000 0.985 150 E CA 0.874 57.221 56.400 -0.088 0.000 0.801 150 E CB -0.148 29.534 29.700 -0.030 0.000 0.750 150 E HN 0.436 nan 8.360 nan 0.000 0.452 151 K N 0.626 121.060 120.400 0.057 0.000 2.057 151 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 151 K C 2.082 178.789 176.600 0.180 0.000 1.049 151 K CA 1.030 57.399 56.287 0.137 0.000 0.931 151 K CB -0.633 32.016 32.500 0.248 0.000 0.714 151 K HN 0.246 nan 8.250 nan 0.000 0.440 152 Y N 1.619 121.994 120.300 0.125 0.000 2.165 152 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 152 Y C 2.232 178.190 175.900 0.098 0.000 1.155 152 Y CA 1.907 60.093 58.100 0.143 0.000 1.164 152 Y CB -0.636 37.993 38.460 0.281 0.000 0.978 152 Y HN 0.099 nan 8.280 nan 0.000 0.513 153 G N 0.366 109.227 108.800 0.102 0.000 2.418 153 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 153 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 153 G C 1.673 176.543 174.900 -0.050 0.000 1.158 153 G CA 1.153 46.259 45.100 0.009 0.000 0.771 153 G HN 0.460 nan 8.290 nan 0.000 0.545 154 L N -0.078 121.138 121.223 -0.012 0.000 2.013 154 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 154 L C 2.943 179.779 176.870 -0.056 0.000 1.073 154 L CA 0.796 55.628 54.840 -0.014 0.000 0.753 154 L CB -0.460 41.612 42.059 0.022 0.000 0.890 154 L HN 0.194 nan 8.230 nan 0.000 0.432 155 L N -1.084 120.083 121.223 -0.093 0.000 2.017 155 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 155 L C 2.529 179.282 176.870 -0.196 0.000 1.073 155 L CA 0.931 55.691 54.840 -0.134 0.000 0.745 155 L CB -0.553 41.420 42.059 -0.142 0.000 0.894 155 L HN 0.061 nan 8.230 nan 0.000 0.432 156 V N 0.163 119.893 119.914 -0.306 0.000 2.407 156 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 156 V C 2.419 178.434 176.094 -0.132 0.000 1.055 156 V CA 1.930 64.072 62.300 -0.263 0.000 1.049 156 V CB -1.122 30.505 31.823 -0.326 0.000 0.662 156 V HN 0.592 nan 8.190 nan 0.000 0.455 157 G N -1.059 107.684 108.800 -0.095 0.000 2.776 157 G HA2 0.279 4.239 3.960 -0.000 0.000 0.209 157 G HA3 0.279 4.239 3.960 -0.000 0.000 0.209 157 G C 1.251 176.125 174.900 -0.044 0.000 1.145 157 G CA 0.748 45.820 45.100 -0.047 0.000 0.791 157 G HN 0.998 nan 8.290 nan 0.000 0.530 158 G N -1.627 107.134 108.800 -0.066 0.000 2.157 158 G HA2 0.134 4.094 3.960 -0.000 0.000 0.239 158 G HA3 0.134 4.094 3.960 -0.000 0.000 0.239 158 G C 0.452 175.313 174.900 -0.064 0.000 0.982 158 G CA 0.284 45.344 45.100 -0.067 0.000 0.650 158 G HN 1.296 nan 8.290 nan 0.000 0.527 159 A N -0.071 122.723 122.820 -0.044 0.000 2.279 159 A HA 0.943 5.263 4.320 -0.000 0.000 0.303 159 A C 0.807 178.372 177.584 -0.030 0.000 1.108 159 A CA 0.684 52.707 52.037 -0.024 0.000 0.830 159 A CB 0.862 19.865 19.000 0.006 0.000 1.106 159 A HN 2.035 nan 8.150 nan 0.000 0.493 160 A N 0.687 123.500 122.820 -0.012 0.000 2.401 160 A HA 0.469 4.789 4.320 -0.000 0.000 0.259 160 A C 1.396 179.036 177.584 0.093 0.000 1.103 160 A CA 0.219 52.275 52.037 0.032 0.000 0.789 160 A CB -0.113 18.929 19.000 0.070 0.000 1.035 160 A HN 1.641 nan 8.150 nan 0.000 0.491 161 S N 1.973 117.746 115.700 0.121 0.000 2.368 161 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 161 S C 1.064 175.808 174.600 0.240 0.000 1.030 161 S CA 1.344 59.644 58.200 0.166 0.000 0.999 161 S CB -0.658 62.664 63.200 0.203 0.000 0.844 161 S HN 1.369 nan 8.310 nan 0.000 0.459 162 H N 1.491 120.621 119.070 0.101 0.000 1.452 162 H HA -0.196 4.360 4.556 -0.000 0.000 0.090 162 H C -0.396 174.997 175.328 0.108 0.000 0.811 162 H CA 1.079 57.183 56.048 0.093 0.000 1.901 162 H CB -1.029 28.780 29.762 0.078 0.000 2.257 162 H HN 0.481 nan 8.280 nan 0.000 0.961 163 R N 0.928 121.330 120.500 -0.163 0.000 2.446 163 R HA 0.030 4.370 4.340 -0.000 0.000 0.314 163 R C 0.495 176.817 176.300 0.037 0.000 1.003 163 R CA 0.820 56.852 56.100 -0.115 0.000 1.018 163 R CB -0.199 30.009 30.300 -0.153 0.000 0.945 163 R HN 0.430 nan 8.270 nan 0.000 0.419 164 Y N 2.466 122.753 120.300 -0.022 0.000 2.301 164 Y HA -0.061 4.489 4.550 -0.000 0.000 0.295 164 Y C 0.344 176.252 175.900 0.013 0.000 1.126 164 Y CA 1.275 59.382 58.100 0.011 0.000 1.154 164 Y CB 0.630 39.100 38.460 0.018 0.000 1.075 164 Y HN 0.740 nan 8.280 nan 0.000 0.534 165 D N -2.346 118.157 120.400 0.172 0.000 2.759 165 D HA 0.131 4.771 4.640 -0.000 0.000 0.321 165 D C -0.232 176.107 176.300 0.066 0.000 1.267 165 D CA -0.529 53.531 54.000 0.098 0.000 0.933 165 D CB 0.063 40.980 40.800 0.195 0.000 1.431 165 D HN 0.026 nan 8.370 nan 0.000 0.504 166 L N -0.125 121.129 121.223 0.051 0.000 2.622 166 L HA 0.278 4.618 4.340 -0.000 0.000 0.233 166 L C 1.722 178.610 176.870 0.031 0.000 1.156 166 L CA 0.968 55.829 54.840 0.034 0.000 0.866 166 L CB -0.292 41.789 42.059 0.037 0.000 0.980 166 L HN 0.683 nan 8.230 nan 0.000 0.448 167 G N -1.217 107.610 108.800 0.045 0.000 3.126 167 G HA2 0.110 4.070 3.960 -0.000 0.000 0.224 167 G HA3 0.110 4.070 3.960 -0.000 0.000 0.224 167 G C 1.298 176.212 174.900 0.023 0.000 1.142 167 G CA 0.477 45.596 45.100 0.031 0.000 0.759 167 G HN 0.389 nan 8.290 nan 0.000 0.550 168 G N 0.281 109.097 108.800 0.026 0.000 2.459 168 G HA2 0.399 4.359 3.960 -0.000 0.000 0.213 168 G HA3 0.399 4.359 3.960 -0.000 0.000 0.213 168 G C 0.284 175.177 174.900 -0.012 0.000 1.155 168 G CA 1.187 46.297 45.100 0.016 0.000 0.811 168 G HN 0.770 nan 8.290 nan 0.000 0.534 169 L N -2.155 119.050 121.223 -0.030 0.000 2.591 169 L HA 0.607 4.947 4.340 -0.000 0.000 0.257 169 L C -1.053 175.782 176.870 -0.059 0.000 0.935 169 L CA -1.670 53.141 54.840 -0.047 0.000 0.873 169 L CB 1.359 43.378 42.059 -0.068 0.000 1.397 169 L HN -0.184 nan 8.230 nan 0.000 0.414 170 V N 2.854 122.727 119.914 -0.067 0.000 2.387 170 V HA 0.415 4.535 4.120 -0.000 0.000 0.260 170 V C 0.507 176.527 176.094 -0.122 0.000 1.054 170 V CA 0.110 62.354 62.300 -0.093 0.000 0.967 170 V CB 0.657 32.426 31.823 -0.091 0.000 1.036 170 V HN 0.891 nan 8.190 nan 0.000 0.481 171 M N 7.372 126.884 119.600 -0.147 0.000 2.084 171 M HA 0.390 4.870 4.480 -0.000 0.000 0.351 171 M C -0.658 175.468 176.300 -0.290 0.000 1.240 171 M CA 0.162 55.374 55.300 -0.147 0.000 1.083 171 M CB 1.068 33.618 32.600 -0.083 0.000 1.593 171 M HN 0.354 nan 8.290 nan 0.000 0.463 172 V N 7.096 126.883 119.914 -0.211 0.000 2.320 172 V HA 0.352 4.472 4.120 -0.000 0.000 0.265 172 V C 0.188 176.280 176.094 -0.004 0.000 1.048 172 V CA -0.527 61.642 62.300 -0.217 0.000 0.865 172 V CB 0.117 31.874 31.823 -0.111 0.000 1.043 172 V HN 0.799 nan 8.190 nan 0.000 0.474 173 K N 2.413 122.943 120.400 0.217 0.000 2.240 173 K HA 0.295 4.615 4.320 -0.000 0.000 0.237 173 K C 1.059 177.772 176.600 0.188 0.000 1.027 173 K CA -0.498 55.922 56.287 0.222 0.000 0.937 173 K CB 0.690 33.335 32.500 0.242 0.000 1.171 173 K HN 0.655 nan 8.250 nan 0.000 0.479 174 D N 0.642 121.102 120.400 0.100 0.000 2.154 174 D HA -0.286 4.354 4.640 -0.000 0.000 0.190 174 D C 0.955 177.275 176.300 0.032 0.000 1.003 174 D CA 1.817 55.851 54.000 0.057 0.000 0.849 174 D CB -0.531 40.288 40.800 0.033 0.000 0.942 174 D HN 0.358 nan 8.370 nan 0.000 0.446 175 N N 0.398 119.091 118.700 -0.012 0.000 2.149 175 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 175 N C 1.779 177.201 175.510 -0.146 0.000 1.019 175 N CA 1.271 54.256 53.050 -0.109 0.000 0.857 175 N CB -0.606 37.763 38.487 -0.197 0.000 0.997 175 N HN 0.528 nan 8.380 nan 0.000 0.426 176 H N -0.201 118.869 119.070 0.000 0.000 2.353 176 H HA 0.021 4.577 4.556 -0.000 0.000 0.300 176 H C 2.115 177.441 175.328 -0.002 0.000 1.090 176 H CA 1.099 57.146 56.048 -0.002 0.000 1.327 176 H CB -0.253 29.508 29.762 -0.003 0.000 1.383 176 H HN -0.058 nan 8.280 nan 0.000 0.508 177 V N 0.156 120.140 119.914 0.118 0.000 2.287 177 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 177 V C 2.387 178.500 176.094 0.032 0.000 1.053 177 V CA 1.619 63.956 62.300 0.062 0.000 1.027 177 V CB -0.615 31.238 31.823 0.049 0.000 0.646 177 V HN 0.270 nan 8.190 nan 0.000 0.447 178 V N 0.271 120.195 119.914 0.016 0.000 2.287 178 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 178 V C 2.716 178.809 176.094 -0.002 0.000 1.053 178 V CA 2.209 64.509 62.300 0.000 0.000 1.027 178 V CB -1.162 30.653 31.823 -0.013 0.000 0.646 178 V HN 0.571 nan 8.190 nan 0.000 0.447 179 A N -0.226 122.589 122.820 -0.008 0.000 1.902 179 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 179 A C 2.325 179.916 177.584 0.011 0.000 1.181 179 A CA 2.036 54.069 52.037 -0.007 0.000 0.623 179 A CB -0.681 18.305 19.000 -0.024 0.000 0.818 179 A HN 0.592 nan 8.150 nan 0.000 0.443 180 A N -2.088 120.749 122.820 0.027 0.000 2.067 180 A HA 0.385 4.705 4.320 -0.000 0.000 0.217 180 A C 1.864 179.458 177.584 0.017 0.000 1.156 180 A CA 1.421 53.474 52.037 0.027 0.000 0.683 180 A CB -0.758 18.265 19.000 0.037 0.000 0.808 180 A HN 1.940 nan 8.150 nan 0.000 0.455 181 G N -2.784 106.024 108.800 0.014 0.000 2.130 181 G HA2 0.374 4.334 3.960 -0.000 0.000 0.216 181 G HA3 0.374 4.334 3.960 -0.000 0.000 0.216 181 G C 0.807 175.714 174.900 0.010 0.000 0.999 181 G CA 0.259 45.365 45.100 0.010 0.000 0.686 181 G HN 2.288 nan 8.290 nan 0.000 0.515 182 G N -2.889 105.919 108.800 0.014 0.000 2.337 182 G HA2 0.430 4.390 3.960 -0.000 0.000 0.310 182 G HA3 0.430 4.390 3.960 -0.000 0.000 0.310 182 G C 0.454 175.362 174.900 0.013 0.000 1.534 182 G CA 0.591 45.698 45.100 0.012 0.000 0.982 182 G HN 1.517 nan 8.290 nan 0.000 0.672 183 V N 0.316 120.236 119.914 0.010 0.000 2.295 183 V HA -0.073 4.046 4.120 -0.000 0.000 0.246 183 V C 2.419 178.510 176.094 -0.005 0.000 1.049 183 V CA 3.266 65.569 62.300 0.005 0.000 1.024 183 V CB -0.287 31.537 31.823 0.002 0.000 0.648 183 V HN 0.954 nan 8.190 nan 0.000 0.447 184 E N -0.261 119.936 120.200 -0.005 0.000 2.058 184 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 184 E C 2.292 178.887 176.600 -0.009 0.000 0.997 184 E CA 1.903 58.297 56.400 -0.009 0.000 0.801 184 E CB -0.189 29.509 29.700 -0.004 0.000 0.746 184 E HN 0.660 nan 8.360 nan 0.000 0.450 185 K N -0.006 120.393 120.400 -0.002 0.000 2.057 185 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 185 K C 2.203 178.803 176.600 -0.000 0.000 1.049 185 K CA 1.151 57.438 56.287 0.000 0.000 0.931 185 K CB -0.183 32.320 32.500 0.006 0.000 0.714 185 K HN 0.161 nan 8.250 nan 0.000 0.440 186 A N 1.009 123.832 122.820 0.005 0.000 1.898 186 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 186 A C 2.312 179.887 177.584 -0.016 0.000 1.181 186 A CA 1.501 53.544 52.037 0.009 0.000 0.620 186 A CB -0.706 18.312 19.000 0.031 0.000 0.819 186 A HN 0.178 nan 8.150 nan 0.000 0.442 187 V N -0.056 119.843 119.914 -0.026 0.000 2.453 187 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 187 V C 2.471 178.537 176.094 -0.046 0.000 1.048 187 V CA 2.351 64.625 62.300 -0.045 0.000 1.049 187 V CB -0.657 31.134 31.823 -0.052 0.000 0.672 187 V HN 0.657 nan 8.190 nan 0.000 0.457 188 R N -0.064 120.415 120.500 -0.035 0.000 2.083 188 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 188 R C 2.284 178.564 176.300 -0.033 0.000 1.137 188 R CA 1.930 58.010 56.100 -0.033 0.000 0.951 188 R CB -0.619 29.668 30.300 -0.021 0.000 0.851 188 R HN 0.593 nan 8.270 nan 0.000 0.434 189 A N 0.527 123.332 122.820 -0.025 0.000 1.902 189 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 189 A C 2.332 179.895 177.584 -0.034 0.000 1.181 189 A CA 1.703 53.727 52.037 -0.021 0.000 0.623 189 A CB -0.718 18.277 19.000 -0.007 0.000 0.818 189 A HN 0.548 nan 8.150 nan 0.000 0.443 190 A N -0.350 122.442 122.820 -0.047 0.000 1.933 190 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 190 A C 2.182 179.724 177.584 -0.069 0.000 1.175 190 A CA 2.013 54.011 52.037 -0.065 0.000 0.628 190 A CB -0.409 18.540 19.000 -0.085 0.000 0.814 190 A HN 0.474 nan 8.150 nan 0.000 0.444 191 R N -0.029 120.428 120.500 -0.072 0.000 2.092 191 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 191 R C 2.221 178.465 176.300 -0.093 0.000 1.119 191 R CA 2.003 58.047 56.100 -0.092 0.000 0.970 191 R CB -0.538 29.706 30.300 -0.093 0.000 0.864 191 R HN 0.680 nan 8.270 nan 0.000 0.440 192 Q N -0.782 118.978 119.800 -0.066 0.000 2.084 192 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 192 Q C 2.058 178.034 176.000 -0.040 0.000 0.978 192 Q CA 1.714 57.486 55.803 -0.050 0.000 0.844 192 Q CB -0.160 28.560 28.738 -0.031 0.000 0.898 192 Q HN 0.472 nan 8.270 nan 0.000 0.426 193 A N 0.741 123.538 122.820 -0.038 0.000 1.929 193 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 193 A C 2.212 179.777 177.584 -0.031 0.000 1.176 193 A CA 1.346 53.367 52.037 -0.028 0.000 0.628 193 A CB -0.523 18.461 19.000 -0.027 0.000 0.816 193 A HN 0.373 nan 8.150 nan 0.000 0.444 194 A N -1.430 121.359 122.820 -0.051 0.000 1.970 194 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 194 A C 1.171 178.724 177.584 -0.052 0.000 1.170 194 A CA 1.237 53.244 52.037 -0.051 0.000 0.645 194 A CB -0.381 18.577 19.000 -0.070 0.000 0.816 194 A HN 0.606 nan 8.150 nan 0.000 0.447 195 D N -2.287 118.060 120.400 -0.089 0.000 3.321 195 D HA -0.248 4.392 4.640 -0.000 0.000 0.178 195 D C 0.405 176.584 176.300 -0.202 0.000 1.208 195 D CA 1.938 55.868 54.000 -0.116 0.000 1.074 195 D CB -1.174 39.640 40.800 0.024 0.000 0.560 195 D HN 0.241 nan 8.370 nan 0.000 0.618 196 F N 0.363 120.310 119.950 -0.005 0.000 2.569 196 F HA 0.281 4.808 4.527 -0.000 0.000 0.295 196 F C 2.210 178.007 175.800 -0.004 0.000 1.115 196 F CA 0.957 58.955 58.000 -0.004 0.000 1.450 196 F CB -0.097 38.901 39.000 -0.002 0.000 1.107 196 F HN 0.332 nan 8.300 nan 0.000 0.563 197 A N -0.419 122.487 122.820 0.144 0.000 2.072 197 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 197 A C 0.780 178.390 177.584 0.044 0.000 1.156 197 A CA 0.581 52.670 52.037 0.088 0.000 0.701 197 A CB -0.237 18.802 19.000 0.064 0.000 0.816 197 A HN 0.193 nan 8.150 nan 0.000 0.458 198 L N -0.116 121.118 121.223 0.018 0.000 2.354 198 L HA 0.376 4.716 4.340 -0.000 0.000 0.269 198 L C -0.328 176.529 176.870 -0.023 0.000 1.005 198 L CA -0.879 53.958 54.840 -0.004 0.000 0.819 198 L CB 2.078 44.129 42.059 -0.014 0.000 1.311 198 L HN 0.070 nan 8.230 nan 0.000 0.423 199 K N 0.856 121.242 120.400 -0.023 0.000 2.126 199 K HA 0.515 4.835 4.320 -0.000 0.000 0.257 199 K C -0.985 175.585 176.600 -0.050 0.000 1.007 199 K CA -0.594 55.673 56.287 -0.033 0.000 0.928 199 K CB 1.724 34.211 32.500 -0.021 0.000 1.013 199 K HN 0.200 nan 8.250 nan 0.000 0.473 200 V N 1.695 121.575 119.914 -0.057 0.000 2.448 200 V HA 0.223 4.343 4.120 -0.000 0.000 0.295 200 V C -0.449 175.609 176.094 -0.059 0.000 1.025 200 V CA -0.655 61.604 62.300 -0.068 0.000 0.859 200 V CB 1.428 33.205 31.823 -0.078 0.000 0.988 200 V HN 0.762 nan 8.190 nan 0.000 0.431 201 E N 3.531 123.694 120.200 -0.061 0.000 2.212 201 E HA 0.732 5.082 4.350 -0.000 0.000 0.268 201 E C -1.780 174.791 176.600 -0.048 0.000 0.902 201 E CA -0.540 55.834 56.400 -0.043 0.000 0.779 201 E CB 2.225 31.909 29.700 -0.025 0.000 1.172 201 E HN 0.454 nan 8.360 nan 0.000 0.409 202 V N 3.811 123.704 119.914 -0.034 0.000 2.531 202 V HA 0.238 4.358 4.120 -0.000 0.000 0.301 202 V C -0.328 175.768 176.094 0.003 0.000 1.034 202 V CA -0.856 61.429 62.300 -0.025 0.000 0.865 202 V CB 1.527 33.328 31.823 -0.037 0.000 0.995 202 V HN 0.763 nan 8.190 nan 0.000 0.424 203 E N 3.377 123.591 120.200 0.024 0.000 2.223 203 E HA 0.328 4.678 4.350 -0.000 0.000 0.282 203 E C -1.205 175.435 176.600 0.066 0.000 1.046 203 E CA -0.233 56.197 56.400 0.051 0.000 0.857 203 E CB 0.773 30.510 29.700 0.062 0.000 1.055 203 E HN 0.779 nan 8.360 nan 0.000 0.409 204 C N 3.185 122.542 119.300 0.095 0.000 2.455 204 C HA 0.298 4.758 4.460 -0.000 0.000 0.320 204 C C 1.104 176.252 174.990 0.264 0.000 1.226 204 C CA -0.548 58.550 59.018 0.133 0.000 1.569 204 C CB 1.299 29.101 27.740 0.103 0.000 2.200 204 C HN 0.873 nan 8.230 nan 0.000 0.491 205 S N 0.428 116.245 115.700 0.195 0.000 2.539 205 S HA 0.308 4.778 4.470 -0.000 0.000 0.221 205 S C 0.217 174.792 174.600 -0.042 0.000 0.987 205 S CA 0.247 58.508 58.200 0.102 0.000 0.929 205 S CB -0.096 63.106 63.200 0.002 0.000 0.832 205 S HN 1.169 nan 8.310 nan 0.000 0.492 206 S N -0.147 115.677 115.700 0.207 0.000 2.611 206 S HA 0.506 4.976 4.470 -0.000 0.000 0.268 206 S C 0.115 174.894 174.600 0.298 0.000 1.156 206 S CA -0.533 57.770 58.200 0.173 0.000 0.817 206 S CB 0.639 63.861 63.200 0.037 0.000 1.122 206 S HN 0.266 nan 8.310 nan 0.000 0.466 207 L N 1.276 122.644 121.223 0.243 0.000 2.046 207 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 207 L C 2.447 179.385 176.870 0.113 0.000 1.077 207 L CA 2.160 57.104 54.840 0.173 0.000 0.747 207 L CB -1.089 41.056 42.059 0.142 0.000 0.896 207 L HN 0.857 nan 8.230 nan 0.000 0.432 208 Q N 0.098 119.952 119.800 0.090 0.000 2.084 208 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 208 Q C 2.179 178.212 176.000 0.054 0.000 0.978 208 Q CA 2.160 58.002 55.803 0.066 0.000 0.844 208 Q CB -0.266 28.501 28.738 0.049 0.000 0.898 208 Q HN 0.625 nan 8.270 nan 0.000 0.426 209 E N -0.154 120.081 120.200 0.059 0.000 2.077 209 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 209 E C 1.899 178.511 176.600 0.020 0.000 0.989 209 E CA 0.940 57.365 56.400 0.042 0.000 0.800 209 E CB -0.204 29.530 29.700 0.057 0.000 0.746 209 E HN 0.390 nan 8.360 nan 0.000 0.452 210 A N 0.991 123.833 122.820 0.037 0.000 1.902 210 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 210 A C 2.506 180.040 177.584 -0.083 0.000 1.181 210 A CA 1.107 53.135 52.037 -0.014 0.000 0.623 210 A CB -0.609 18.397 19.000 0.010 0.000 0.818 210 A HN 0.112 nan 8.150 nan 0.000 0.443 211 V N -0.116 119.788 119.914 -0.015 0.000 2.295 211 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 211 V C 2.660 178.701 176.094 -0.089 0.000 1.049 211 V CA 2.287 64.587 62.300 0.000 0.000 1.024 211 V CB -0.876 31.041 31.823 0.156 0.000 0.648 211 V HN 0.644 nan 8.190 nan 0.000 0.447 212 Q N -0.361 119.416 119.800 -0.037 0.000 2.084 212 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 212 Q C 2.414 178.355 176.000 -0.098 0.000 0.978 212 Q CA 1.843 57.621 55.803 -0.041 0.000 0.844 212 Q CB -0.411 28.320 28.738 -0.011 0.000 0.898 212 Q HN 0.684 nan 8.270 nan 0.000 0.426 213 A N 1.022 123.772 122.820 -0.116 0.000 1.877 213 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 213 A C 2.292 179.738 177.584 -0.228 0.000 1.186 213 A CA 1.640 53.596 52.037 -0.134 0.000 0.620 213 A CB -0.846 18.093 19.000 -0.102 0.000 0.822 213 A HN 0.407 nan 8.150 nan 0.000 0.443 214 A N -0.156 122.421 122.820 -0.406 0.000 1.902 214 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 214 A C 1.892 179.118 177.584 -0.596 0.000 1.181 214 A CA 1.599 53.228 52.037 -0.680 0.000 0.623 214 A CB -0.591 17.568 19.000 -1.401 0.000 0.818 214 A HN 0.637 nan 8.150 nan 0.000 0.443 215 E N -0.266 119.649 120.200 -0.476 0.000 2.118 215 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 215 E C 1.860 178.424 176.600 -0.061 0.000 0.992 215 E CA 1.092 57.435 56.400 -0.096 0.000 0.804 215 E CB -0.259 29.459 29.700 0.030 0.000 0.741 215 E HN 0.604 nan 8.360 nan 0.000 0.458 216 A N 0.024 122.786 122.820 -0.097 0.000 2.278 216 A HA 0.321 4.641 4.320 -0.000 0.000 0.212 216 A C 1.462 179.000 177.584 -0.076 0.000 1.213 216 A CA 0.705 52.703 52.037 -0.065 0.000 0.840 216 A CB -0.088 18.877 19.000 -0.057 0.000 0.866 216 A HN 0.324 nan 8.150 nan 0.000 0.489 217 G N -1.933 106.809 108.800 -0.097 0.000 2.134 217 G HA2 0.141 4.101 3.960 -0.000 0.000 0.209 217 G HA3 0.141 4.101 3.960 -0.000 0.000 0.209 217 G C 0.387 175.230 174.900 -0.096 0.000 0.993 217 G CA 0.078 45.127 45.100 -0.085 0.000 0.669 217 G HN 1.558 nan 8.290 nan 0.000 0.519 218 A N 0.110 122.859 122.820 -0.118 0.000 2.498 218 A HA 0.502 4.822 4.320 -0.000 0.000 0.239 218 A C 1.240 178.774 177.584 -0.083 0.000 1.068 218 A CA 0.932 52.909 52.037 -0.101 0.000 0.766 218 A CB 0.289 19.224 19.000 -0.110 0.000 1.003 218 A HN 0.294 nan 8.150 nan 0.000 0.497 219 D N 0.789 121.154 120.400 -0.058 0.000 2.183 219 D HA 0.072 4.712 4.640 -0.000 0.000 0.205 219 D C -0.165 176.123 176.300 -0.020 0.000 0.962 219 D CA 1.222 55.202 54.000 -0.033 0.000 0.849 219 D CB 0.112 40.899 40.800 -0.023 0.000 0.978 219 D HN 0.401 nan 8.370 nan 0.000 0.488 220 L N 0.716 121.926 121.223 -0.023 0.000 2.386 220 L HA 0.326 4.666 4.340 -0.000 0.000 0.271 220 L C -0.644 176.213 176.870 -0.021 0.000 0.993 220 L CA -0.641 54.197 54.840 -0.003 0.000 0.819 220 L CB 3.001 45.079 42.059 0.031 0.000 1.294 220 L HN -0.341 nan 8.230 nan 0.000 0.414 221 V N 3.793 123.694 119.914 -0.022 0.000 2.384 221 V HA 0.401 4.521 4.120 -0.000 0.000 0.287 221 V C -0.637 175.446 176.094 -0.018 0.000 1.020 221 V CA -0.577 61.702 62.300 -0.034 0.000 0.850 221 V CB 1.823 33.608 31.823 -0.062 0.000 0.987 221 V HN 0.462 nan 8.190 nan 0.000 0.436 222 L N 7.477 128.698 121.223 -0.004 0.000 2.264 222 L HA 0.521 4.861 4.340 -0.000 0.000 0.287 222 L C -0.455 176.413 176.870 -0.004 0.000 1.039 222 L CA 0.019 54.863 54.840 0.007 0.000 0.829 222 L CB 0.741 42.823 42.059 0.038 0.000 1.211 222 L HN 0.523 nan 8.230 nan 0.000 0.427 223 L N 4.884 126.054 121.223 -0.087 0.000 2.295 223 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 223 L C -0.282 176.618 176.870 0.050 0.000 1.079 223 L CA -0.255 54.462 54.840 -0.205 0.000 0.830 223 L CB 0.615 42.211 42.059 -0.773 0.000 1.200 223 L HN 0.608 nan 8.230 nan 0.000 0.438 224 D N 3.460 124.041 120.400 0.301 0.000 2.193 224 D HA 0.181 4.821 4.640 -0.000 0.000 0.244 224 D C 0.397 176.885 176.300 0.312 0.000 1.064 224 D CA -0.231 53.909 54.000 0.233 0.000 0.845 224 D CB 0.664 41.547 40.800 0.138 0.000 1.148 224 D HN 0.404 nan 8.370 nan 0.000 0.464 225 N N 2.503 121.329 118.700 0.211 0.000 2.735 225 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 225 N C -0.903 174.720 175.510 0.188 0.000 1.083 225 N CA 0.561 53.705 53.050 0.156 0.000 0.703 225 N CB -1.026 37.498 38.487 0.062 0.000 1.005 225 N HN 0.333 nan 8.380 nan 0.000 0.550 226 F N 1.400 121.398 119.950 0.080 0.000 2.418 226 F HA 0.212 4.739 4.527 -0.000 0.000 0.341 226 F C 1.585 177.451 175.800 0.110 0.000 1.120 226 F CA -0.078 57.964 58.000 0.070 0.000 1.232 226 F CB 0.602 39.627 39.000 0.040 0.000 1.175 226 F HN -0.248 nan 8.300 nan 0.000 0.569 227 K N 4.372 124.876 120.400 0.174 0.000 2.326 227 K HA 0.083 4.403 4.320 -0.000 0.000 0.275 227 K C -1.710 174.892 176.600 0.003 0.000 1.018 227 K CA -1.160 55.173 56.287 0.078 0.000 0.962 227 K CB 0.392 32.905 32.500 0.022 0.000 0.953 227 K HN 0.261 nan 8.250 nan 0.000 0.475 228 P HA -0.285 nan 4.420 nan 0.000 0.217 228 P C 0.847 178.092 177.300 -0.091 0.000 1.151 228 P CA 1.406 64.297 63.100 -0.349 0.000 0.849 228 P CB 0.137 31.555 31.700 -0.470 0.000 0.787 229 E N -0.469 119.714 120.200 -0.028 0.000 2.268 229 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 229 E C 1.412 178.049 176.600 0.061 0.000 0.995 229 E CA 1.113 57.532 56.400 0.031 0.000 0.836 229 E CB -0.671 29.037 29.700 0.013 0.000 0.763 229 E HN 0.318 nan 8.360 nan 0.000 0.491 230 E N 0.628 120.877 120.200 0.081 0.000 2.216 230 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 230 E C 2.171 178.901 176.600 0.218 0.000 0.973 230 E CA 0.078 56.577 56.400 0.165 0.000 0.851 230 E CB -0.154 29.656 29.700 0.183 0.000 0.804 230 E HN 0.200 nan 8.360 nan 0.000 0.477 231 L N 1.616 122.902 121.223 0.105 0.000 1.989 231 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 231 L C 2.277 179.003 176.870 -0.240 0.000 1.071 231 L CA 1.877 56.612 54.840 -0.176 0.000 0.749 231 L CB -0.522 41.331 42.059 -0.344 0.000 0.890 231 L HN 0.135 nan 8.230 nan 0.000 0.431 232 H N -0.703 118.376 119.070 0.015 0.000 2.357 232 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 232 H C -0.333 175.029 175.328 0.057 0.000 1.082 232 H CA 1.821 57.892 56.048 0.038 0.000 1.342 232 H CB -1.802 27.978 29.762 0.029 0.000 1.389 232 H HN 0.380 nan 8.280 nan 0.000 0.511 233 P HA -0.081 nan 4.420 nan 0.000 0.216 233 P C 1.616 178.953 177.300 0.061 0.000 1.150 233 P CA 1.654 64.812 63.100 0.096 0.000 0.837 233 P CB -0.074 31.679 31.700 0.087 0.000 0.786 234 T N -0.315 114.273 114.554 0.057 0.000 2.674 234 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 234 T C 1.931 176.621 174.700 -0.017 0.000 1.039 234 T CA 1.797 63.916 62.100 0.032 0.000 1.150 234 T CB -1.062 67.827 68.868 0.034 0.000 0.864 234 T HN 0.041 nan 8.240 nan 0.000 0.427 235 A N 1.241 124.037 122.820 -0.040 0.000 1.940 235 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 235 A C 2.537 180.088 177.584 -0.056 0.000 1.176 235 A CA 2.114 54.146 52.037 -0.007 0.000 0.631 235 A CB -1.260 17.781 19.000 0.068 0.000 0.814 235 A HN 0.497 nan 8.150 nan 0.000 0.446 236 T N -0.434 114.067 114.554 -0.088 0.000 2.708 236 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 236 T C 1.875 176.429 174.700 -0.243 0.000 1.037 236 T CA 1.669 63.559 62.100 -0.350 0.000 1.146 236 T CB -0.451 68.351 68.868 -0.110 0.000 0.865 236 T HN 0.160 nan 8.240 nan 0.000 0.435 237 V N 1.186 121.048 119.914 -0.088 0.000 2.358 237 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 237 V C 2.402 178.493 176.094 -0.005 0.000 1.047 237 V CA 1.146 63.422 62.300 -0.039 0.000 1.035 237 V CB -0.617 31.211 31.823 0.008 0.000 0.658 237 V HN 0.284 nan 8.190 nan 0.000 0.452 238 L N 0.031 121.275 121.223 0.035 0.000 2.012 238 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 238 L C 2.463 179.416 176.870 0.138 0.000 1.073 238 L CA 1.969 56.896 54.840 0.144 0.000 0.748 238 L CB -0.662 41.452 42.059 0.092 0.000 0.891 238 L HN 0.137 nan 8.230 nan 0.000 0.431 239 K N -0.485 119.918 120.400 0.006 0.000 2.147 239 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 239 K C 2.043 178.620 176.600 -0.038 0.000 1.049 239 K CA 1.177 57.459 56.287 -0.007 0.000 0.936 239 K CB -0.553 31.895 32.500 -0.086 0.000 0.722 239 K HN 0.459 nan 8.250 nan 0.000 0.446 240 A N 0.907 123.671 122.820 -0.092 0.000 1.898 240 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 240 A C 2.143 179.646 177.584 -0.134 0.000 1.181 240 A CA 1.499 53.478 52.037 -0.096 0.000 0.620 240 A CB -0.320 18.622 19.000 -0.097 0.000 0.819 240 A HN 0.379 nan 8.150 nan 0.000 0.442 241 Q N -2.193 117.487 119.800 -0.200 0.000 2.302 241 Q HA 0.102 4.442 4.340 -0.000 0.000 0.202 241 Q C -0.779 174.751 176.000 -0.784 0.000 0.936 241 Q CA 0.414 55.907 55.803 -0.516 0.000 0.886 241 Q CB 0.253 28.599 28.738 -0.653 0.000 0.986 241 Q HN 0.596 nan 8.270 nan 0.000 0.487 242 F N -0.332 119.608 119.950 -0.016 0.000 2.660 242 F HA 0.360 4.887 4.527 -0.000 0.000 0.352 242 F C -2.115 173.681 175.800 -0.006 0.000 1.257 242 F CA -2.031 55.963 58.000 -0.009 0.000 1.200 242 F CB 1.519 40.514 39.000 -0.008 0.000 1.473 242 F HN 0.001 nan 8.300 nan 0.000 0.561 243 P HA -0.114 nan 4.420 nan 0.000 0.218 243 P C 1.364 178.713 177.300 0.082 0.000 1.149 243 P CA 1.259 64.403 63.100 0.072 0.000 0.817 243 P CB 0.295 32.017 31.700 0.036 0.000 0.785 244 S N -1.217 114.539 115.700 0.093 0.000 2.561 244 S HA 0.035 4.505 4.470 -0.000 0.000 0.225 244 S C 0.845 175.484 174.600 0.064 0.000 0.977 244 S CA 0.177 58.419 58.200 0.070 0.000 0.926 244 S CB -0.427 62.812 63.200 0.064 0.000 0.769 244 S HN -0.059 nan 8.310 nan 0.000 0.533 245 V N 2.527 122.492 119.914 0.084 0.000 2.498 245 V HA 0.515 4.635 4.120 -0.000 0.000 0.279 245 V C 0.439 176.557 176.094 0.041 0.000 1.048 245 V CA -0.928 61.398 62.300 0.045 0.000 0.967 245 V CB 0.752 32.584 31.823 0.015 0.000 0.988 245 V HN 0.358 nan 8.190 nan 0.000 0.473 246 A N 5.266 128.101 122.820 0.025 0.000 2.354 246 A HA 0.657 4.976 4.320 -0.000 0.000 0.269 246 A C -0.384 177.220 177.584 0.033 0.000 1.109 246 A CA -0.321 51.734 52.037 0.030 0.000 0.800 246 A CB 0.708 19.724 19.000 0.027 0.000 1.045 246 A HN 0.663 nan 8.150 nan 0.000 0.489 247 V N 2.557 122.501 119.914 0.049 0.000 2.417 247 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 247 V C 0.080 176.210 176.094 0.060 0.000 1.024 247 V CA -0.451 61.874 62.300 0.041 0.000 0.861 247 V CB 1.338 33.190 31.823 0.049 0.000 0.985 247 V HN 1.014 nan 8.190 nan 0.000 0.436 248 E N 3.394 123.616 120.200 0.037 0.000 2.183 248 E HA 0.768 5.118 4.350 -0.000 0.000 0.271 248 E C -0.716 175.883 176.600 -0.001 0.000 0.919 248 E CA -0.677 55.750 56.400 0.046 0.000 0.781 248 E CB 1.901 31.644 29.700 0.071 0.000 1.140 248 E HN 0.818 nan 8.360 nan 0.000 0.402 249 A N 2.978 125.793 122.820 -0.008 0.000 2.330 249 A HA 0.676 4.996 4.320 -0.000 0.000 0.327 249 A C -0.763 176.766 177.584 -0.091 0.000 1.155 249 A CA -0.459 51.547 52.037 -0.051 0.000 0.803 249 A CB 1.827 20.811 19.000 -0.027 0.000 1.208 249 A HN 0.452 nan 8.150 nan 0.000 0.477 250 S N 0.105 115.749 115.700 -0.094 0.000 2.588 250 S HA 0.790 5.260 4.470 -0.000 0.000 0.269 250 S C -0.553 173.976 174.600 -0.119 0.000 1.157 250 S CA 0.436 58.560 58.200 -0.127 0.000 0.824 250 S CB 1.630 64.803 63.200 -0.045 0.000 1.126 250 S HN 2.674 nan 8.310 nan 0.000 0.464 251 G N 0.672 109.384 108.800 -0.147 0.000 3.373 251 G HA2 0.443 4.403 3.960 -0.000 0.000 0.685 251 G HA3 0.443 4.403 3.960 -0.000 0.000 0.685 251 G C 0.863 175.676 174.900 -0.145 0.000 1.166 251 G CA 0.365 45.411 45.100 -0.091 0.000 1.063 251 G HN 2.109 nan 8.290 nan 0.000 0.481 252 G N 0.351 109.082 108.800 -0.115 0.000 2.160 252 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.251 252 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.251 252 G C 0.509 175.306 174.900 -0.173 0.000 1.008 252 G CA 0.608 45.655 45.100 -0.087 0.000 0.724 252 G HN 1.580 nan 8.290 nan 0.000 0.514 253 I N 1.659 122.042 120.570 -0.312 0.000 2.365 253 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 253 I C 1.015 177.035 176.117 -0.161 0.000 1.004 253 I CA 0.177 61.239 61.300 -0.398 0.000 1.311 253 I CB 1.391 39.024 38.000 -0.611 0.000 1.401 253 I HN 0.314 nan 8.210 nan 0.000 0.491 254 T N 2.381 116.891 114.554 -0.074 0.000 2.907 254 T HA 0.324 4.674 4.350 -0.000 0.000 0.290 254 T C 0.554 175.251 174.700 -0.004 0.000 1.066 254 T CA -0.837 61.248 62.100 -0.025 0.000 1.012 254 T CB 1.663 70.535 68.868 0.006 0.000 1.184 254 T HN 0.393 nan 8.240 nan 0.000 0.522 255 L N 0.840 122.065 121.223 0.003 0.000 2.042 255 L HA 0.017 4.357 4.340 -0.000 0.000 0.210 255 L C 2.066 178.951 176.870 0.025 0.000 1.076 255 L CA 2.399 57.247 54.840 0.013 0.000 0.749 255 L CB -1.091 40.976 42.059 0.013 0.000 0.893 255 L HN 0.958 nan 8.230 nan 0.000 0.432 256 D N -0.708 119.709 120.400 0.029 0.000 2.117 256 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 256 D C 1.674 178.005 176.300 0.052 0.000 0.987 256 D CA 1.375 55.396 54.000 0.034 0.000 0.829 256 D CB -0.122 40.696 40.800 0.030 0.000 0.961 256 D HN 0.661 nan 8.370 nan 0.000 0.460 257 N N -0.086 118.665 118.700 0.085 0.000 2.280 257 N HA -0.046 4.694 4.740 -0.000 0.000 0.192 257 N C 1.589 177.232 175.510 0.221 0.000 1.109 257 N CA -0.025 53.113 53.050 0.145 0.000 0.855 257 N CB -0.383 38.237 38.487 0.222 0.000 0.974 257 N HN 0.193 nan 8.380 nan 0.000 0.482 258 L N 1.406 122.712 121.223 0.138 0.000 2.021 258 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 258 L C -0.917 175.994 176.870 0.068 0.000 1.074 258 L CA 2.149 57.051 54.840 0.104 0.000 0.760 258 L CB -1.608 40.458 42.059 0.011 0.000 0.889 258 L HN 0.061 nan 8.230 nan 0.000 0.433 259 P HA -0.202 nan 4.420 nan 0.000 0.218 259 P C 1.417 178.690 177.300 -0.045 0.000 1.146 259 P CA 1.536 64.625 63.100 -0.019 0.000 0.813 259 P CB -0.111 31.587 31.700 -0.003 0.000 0.778 260 Q N -2.230 117.549 119.800 -0.035 0.000 2.224 260 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 260 Q C 1.370 177.244 176.000 -0.210 0.000 0.970 260 Q CA 1.055 56.765 55.803 -0.155 0.000 0.865 260 Q CB -0.403 28.180 28.738 -0.258 0.000 0.922 260 Q HN 0.333 nan 8.270 nan 0.000 0.445 261 F N -0.571 119.348 119.950 -0.051 0.000 2.743 261 F HA 0.052 4.579 4.527 -0.000 0.000 0.297 261 F C 0.834 176.512 175.800 -0.203 0.000 1.131 261 F CA -0.476 57.462 58.000 -0.102 0.000 1.426 261 F CB 0.330 39.220 39.000 -0.183 0.000 1.116 261 F HN -0.055 nan 8.300 nan 0.000 0.583 262 C N 1.386 120.546 119.300 -0.234 0.000 2.632 262 C HA 0.638 5.098 4.460 -0.000 0.000 0.415 262 C C 0.977 175.836 174.990 -0.217 0.000 1.332 262 C CA -0.293 58.350 59.018 -0.626 0.000 1.874 262 C CB -0.625 26.802 27.740 -0.522 0.000 2.596 262 C HN 0.588 nan 8.230 nan 0.000 0.590 263 G N 3.698 112.475 108.800 -0.038 0.000 2.576 263 G HA2 0.541 4.501 3.960 -0.000 0.000 0.290 263 G HA3 0.541 4.501 3.960 -0.000 0.000 0.290 263 G C -2.465 172.576 174.900 0.235 0.000 1.442 263 G CA -0.471 44.641 45.100 0.020 0.000 0.792 263 G HN 0.268 nan 8.290 nan 0.000 0.491 264 P HA -0.037 nan 4.420 nan 0.000 0.226 264 P C 0.491 177.654 177.300 -0.228 0.000 1.153 264 P CA 1.164 64.174 63.100 -0.148 0.000 0.777 264 P CB 0.086 31.568 31.700 -0.364 0.000 0.794 265 H N -1.281 117.897 119.070 0.180 0.000 2.542 265 H HA 0.226 4.782 4.556 -0.000 0.000 0.283 265 H C 0.447 175.880 175.328 0.176 0.000 1.059 265 H CA -0.501 55.635 56.048 0.147 0.000 1.162 265 H CB 0.214 30.044 29.762 0.114 0.000 1.539 265 H HN 0.024 nan 8.280 nan 0.000 0.543 266 I N 1.251 122.035 120.570 0.356 0.000 2.354 266 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 266 I C 0.252 176.652 176.117 0.472 0.000 0.989 266 I CA -0.285 61.239 61.300 0.373 0.000 1.188 266 I CB 1.816 40.024 38.000 0.347 0.000 1.342 266 I HN 0.244 nan 8.210 nan 0.000 0.457 267 D N 4.021 124.592 120.400 0.284 0.000 2.323 267 D HA 0.115 4.755 4.640 -0.000 0.000 0.218 267 D C 0.235 176.604 176.300 0.115 0.000 0.973 267 D CA 1.113 55.166 54.000 0.088 0.000 0.890 267 D CB 1.372 42.169 40.800 -0.004 0.000 1.011 267 D HN 0.216 nan 8.370 nan 0.000 0.499 268 V N 1.609 121.686 119.914 0.271 0.000 2.760 268 V HA 0.403 4.523 4.120 -0.000 0.000 0.309 268 V C -0.530 175.716 176.094 0.253 0.000 1.077 268 V CA -0.692 61.746 62.300 0.231 0.000 0.910 268 V CB 2.862 34.683 31.823 -0.004 0.000 1.008 268 V HN -0.093 nan 8.190 nan 0.000 0.424 269 I N 3.831 124.557 120.570 0.260 0.000 2.410 269 I HA 0.474 4.644 4.170 -0.000 0.000 0.286 269 I C 0.109 176.213 176.117 -0.022 0.000 1.009 269 I CA -0.141 61.167 61.300 0.014 0.000 1.111 269 I CB 2.095 39.988 38.000 -0.178 0.000 1.262 269 I HN 0.744 nan 8.210 nan 0.000 0.443 270 S N 6.743 122.405 115.700 -0.063 0.000 2.509 270 S HA 0.801 5.271 4.470 -0.000 0.000 0.297 270 S C -0.573 173.988 174.600 -0.065 0.000 1.118 270 S CA -0.838 57.333 58.200 -0.049 0.000 1.074 270 S CB 1.777 64.975 63.200 -0.003 0.000 1.038 270 S HN 0.545 nan 8.310 nan 0.000 0.498 271 M N 2.889 122.464 119.600 -0.041 0.000 2.106 271 M HA 0.370 4.850 4.480 -0.000 0.000 0.288 271 M C 1.223 177.510 176.300 -0.023 0.000 0.941 271 M CA -0.786 54.482 55.300 -0.053 0.000 0.934 271 M CB 2.028 34.597 32.600 -0.052 0.000 1.551 271 M HN 0.980 nan 8.290 nan 0.000 0.437 272 G N 2.764 111.549 108.800 -0.024 0.000 2.450 272 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 272 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 272 G C 1.211 176.107 174.900 -0.007 0.000 1.130 272 G CA 0.801 45.895 45.100 -0.010 0.000 0.760 272 G HN 0.672 nan 8.290 nan 0.000 0.557 273 M N -0.017 119.573 119.600 -0.016 0.000 2.279 273 M HA 0.042 4.522 4.480 -0.000 0.000 0.264 273 M C 2.406 178.707 176.300 0.002 0.000 1.062 273 M CA 0.851 56.146 55.300 -0.008 0.000 1.099 273 M CB -0.318 32.273 32.600 -0.015 0.000 1.394 273 M HN 0.196 nan 8.290 nan 0.000 0.426 274 L N -0.483 120.742 121.223 0.003 0.000 2.191 274 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 274 L C 2.447 179.331 176.870 0.022 0.000 1.103 274 L CA 1.681 56.529 54.840 0.013 0.000 0.769 274 L CB -0.951 41.116 42.059 0.014 0.000 0.908 274 L HN 0.477 nan 8.230 nan 0.000 0.438 275 T N -6.004 108.563 114.554 0.021 0.000 2.978 275 T HA 0.022 4.371 4.350 -0.000 0.000 0.248 275 T C 1.689 176.406 174.700 0.029 0.000 1.018 275 T CA -0.180 61.938 62.100 0.030 0.000 1.026 275 T CB 0.205 69.089 68.868 0.027 0.000 1.032 275 T HN 0.202 nan 8.240 nan 0.000 0.485 276 Q N 0.829 120.640 119.800 0.017 0.000 2.354 276 Q HA 0.424 4.764 4.340 -0.000 0.000 0.203 276 Q C 1.231 177.237 176.000 0.010 0.000 0.933 276 Q CA 0.786 56.596 55.803 0.012 0.000 0.901 276 Q CB 0.326 29.067 28.738 0.005 0.000 1.007 276 Q HN 0.636 nan 8.270 nan 0.000 0.495 277 A N 0.018 122.845 122.820 0.011 0.000 2.676 277 A HA 0.569 4.889 4.320 -0.000 0.000 0.258 277 A C -0.421 177.171 177.584 0.013 0.000 0.898 277 A CA -0.321 51.721 52.037 0.009 0.000 1.087 277 A CB 0.535 19.537 19.000 0.003 0.000 1.214 277 A HN 0.121 nan 8.150 nan 0.000 0.474 278 A N 1.561 124.394 122.820 0.021 0.000 2.253 278 A HA 0.701 5.021 4.320 -0.000 0.000 0.316 278 A C -2.601 175.001 177.584 0.031 0.000 1.327 278 A CA -1.316 50.737 52.037 0.027 0.000 0.917 278 A CB -0.192 18.830 19.000 0.037 0.000 1.162 278 A HN 0.262 nan 8.150 nan 0.000 0.535 279 P HA 0.336 nan 4.420 nan 0.000 0.268 279 P C 0.198 177.520 177.300 0.037 0.000 1.205 279 P CA 0.005 63.119 63.100 0.023 0.000 0.771 279 P CB 0.782 32.490 31.700 0.013 0.000 0.858 280 A N 3.538 126.385 122.820 0.044 0.000 2.483 280 A HA 0.230 4.550 4.320 -0.000 0.000 0.238 280 A C 0.312 177.931 177.584 0.059 0.000 1.070 280 A CA -0.268 51.814 52.037 0.074 0.000 0.770 280 A CB -0.336 18.709 19.000 0.076 0.000 1.008 280 A HN 0.542 nan 8.150 nan 0.000 0.497 281 L N 0.843 122.116 121.223 0.083 0.000 2.439 281 L HA 0.212 4.552 4.340 -0.000 0.000 0.261 281 L C 0.164 176.987 176.870 -0.079 0.000 1.153 281 L CA -0.560 54.249 54.840 -0.052 0.000 0.808 281 L CB 0.549 42.508 42.059 -0.167 0.000 1.126 281 L HN 0.714 nan 8.230 nan 0.000 0.460 282 D N 1.178 121.458 120.400 -0.200 0.000 2.347 282 D HA 0.358 4.998 4.640 -0.000 0.000 0.235 282 D C -1.119 175.040 176.300 -0.234 0.000 1.149 282 D CA 0.072 54.006 54.000 -0.111 0.000 0.850 282 D CB 0.254 41.014 40.800 -0.067 0.000 1.061 282 D HN 0.085 nan 8.370 nan 0.000 0.487 283 F N 1.309 121.338 119.950 0.132 0.000 2.546 283 F HA 0.456 4.983 4.527 -0.000 0.000 0.320 283 F C 0.680 176.593 175.800 0.188 0.000 1.076 283 F CA -0.775 57.329 58.000 0.175 0.000 0.928 283 F CB 2.029 41.145 39.000 0.193 0.000 1.189 283 F HN 0.222 nan 8.300 nan 0.000 0.465 284 S N 2.038 118.007 115.700 0.448 0.000 2.599 284 S HA 0.831 5.301 4.470 -0.000 0.000 0.287 284 S C -1.768 173.074 174.600 0.403 0.000 1.105 284 S CA -0.784 57.634 58.200 0.363 0.000 0.899 284 S CB 2.104 65.469 63.200 0.276 0.000 1.100 284 S HN 0.591 nan 8.310 nan 0.000 0.482 285 L N 1.595 123.016 121.223 0.329 0.000 2.343 285 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 285 L C -1.185 175.855 176.870 0.283 0.000 0.996 285 L CA -0.223 54.797 54.840 0.300 0.000 0.831 285 L CB 1.324 43.542 42.059 0.264 0.000 1.232 285 L HN 0.736 nan 8.230 nan 0.000 0.413 286 K N 5.788 126.395 120.400 0.345 0.000 2.450 286 K HA 0.380 4.700 4.320 -0.000 0.000 0.257 286 K C -0.982 175.822 176.600 0.339 0.000 0.953 286 K CA -0.966 55.521 56.287 0.333 0.000 0.844 286 K CB 2.227 34.970 32.500 0.406 0.000 1.103 286 K HN 0.433 nan 8.250 nan 0.000 0.429 287 L N 4.171 125.528 121.223 0.222 0.000 2.490 287 L HA 0.153 4.493 4.340 -0.000 0.000 0.274 287 L C -0.145 176.878 176.870 0.256 0.000 1.201 287 L CA 0.597 55.527 54.840 0.149 0.000 0.869 287 L CB -0.189 41.910 42.059 0.068 0.000 1.123 287 L HN 0.534 nan 8.230 nan 0.000 0.484 288 F N 0.000 119.991 119.950 0.069 0.000 2.286 288 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 288 F CA 0.000 58.042 58.000 0.070 0.000 1.383 288 F CB 0.000 39.058 39.000 0.097 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574