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 1o8j_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE AcK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 T N -1.381 113.172 114.554 -0.001 0.000 3.129 2 T HA 0.365 4.728 4.350 0.022 0.000 0.267 2 T C -0.148 174.479 174.700 -0.123 0.000 1.018 2 T CA 0.721 62.798 62.100 -0.038 0.000 0.903 2 T CB -0.175 68.688 68.868 -0.008 0.000 1.067 2 T HN 0.287 nan 8.240 nan 0.000 0.549 3 D N 2.257 122.581 120.400 -0.126 0.000 2.339 3 D HA 0.268 4.921 4.640 0.022 0.000 0.241 3 D C 1.374 177.457 176.300 -0.362 0.000 1.183 3 D CA -0.007 53.894 54.000 -0.165 0.000 0.859 3 D CB 1.368 42.137 40.800 -0.052 0.000 1.067 3 D HN 0.256 nan 8.370 nan 0.000 0.484 4 T N 0.600 114.821 114.554 -0.556 0.000 3.040 4 T HA 0.296 4.659 4.350 0.022 0.000 0.250 4 T C 1.550 176.078 174.700 -0.286 0.000 1.058 4 T CA 0.248 61.764 62.100 -0.973 0.000 0.988 4 T CB 0.189 68.152 68.868 -1.508 0.000 0.993 4 T HN 0.658 nan 8.240 nan 0.000 0.519 5 G N -0.032 108.657 108.800 -0.185 0.000 2.132 5 G HA2 0.179 4.152 3.960 0.022 0.000 0.234 5 G HA3 0.179 4.152 3.960 0.022 0.000 0.234 5 G C 0.352 175.024 174.900 -0.380 0.000 0.989 5 G CA -0.271 44.776 45.100 -0.089 0.000 0.676 5 G HN 1.256 nan 8.290 nan 0.000 0.522 6 G N -2.347 106.016 108.800 -0.729 0.000 2.682 6 G HA2 0.568 4.540 3.960 0.022 0.000 0.303 6 G HA3 0.568 4.540 3.960 0.022 0.000 0.303 6 G C 0.292 174.492 174.900 -1.166 0.000 1.341 6 G CA 0.112 44.478 45.100 -1.224 0.000 0.784 6 G HN 0.130 nan 8.290 nan 0.000 0.497 7 Y N 0.531 120.500 120.300 -0.552 0.000 2.315 7 Y HA 0.193 4.755 4.550 0.021 0.000 0.288 7 Y C 2.309 178.146 175.900 -0.105 0.000 1.154 7 Y CA 1.141 59.166 58.100 -0.125 0.000 1.229 7 Y CB -0.275 38.234 38.460 0.082 0.000 0.980 7 Y HN 0.508 nan 8.280 nan 0.000 0.540 8 A N 0.586 123.395 122.820 -0.018 0.000 2.409 8 A HA 0.615 4.948 4.320 0.022 0.000 0.262 8 A C 0.078 177.586 177.584 -0.126 0.000 1.113 8 A CA 0.105 52.122 52.037 -0.034 0.000 0.790 8 A CB -0.181 18.804 19.000 -0.025 0.000 1.046 8 A HN 0.286 nan 8.150 nan 0.000 0.496 9 A N 2.711 125.498 122.820 -0.054 0.000 2.483 9 A HA 0.666 4.999 4.320 0.022 0.000 0.308 9 A C -0.142 177.426 177.584 -0.026 0.000 1.291 9 A CA -0.035 51.960 52.037 -0.070 0.000 0.774 9 A CB 0.623 19.614 19.000 -0.014 0.000 1.134 9 A HN 1.218 nan 8.150 nan 0.000 0.471 10 T N 0.276 114.806 114.554 -0.040 0.000 2.889 10 T HA 0.574 4.937 4.350 0.022 0.000 0.315 10 T C 0.326 175.078 174.700 0.087 0.000 1.291 10 T CA 0.509 62.637 62.100 0.047 0.000 1.028 10 T CB 1.547 70.476 68.868 0.101 0.000 1.235 10 T HN 1.168 nan 8.240 nan 0.000 0.491 11 A N 1.927 124.814 122.820 0.112 0.000 2.390 11 A HA 0.682 5.015 4.320 0.022 0.000 0.232 11 A C 1.556 179.240 177.584 0.168 0.000 1.233 11 A CA 1.071 53.195 52.037 0.145 0.000 0.907 11 A CB -0.963 18.100 19.000 0.104 0.000 0.967 11 A HN 1.956 nan 8.150 nan 0.000 0.512 12 G N -0.148 108.750 108.800 0.163 0.000 2.591 12 G HA2 -0.196 3.777 3.960 0.022 0.000 0.298 12 G HA3 -0.196 3.777 3.960 0.022 0.000 0.298 12 G C 1.253 176.233 174.900 0.134 0.000 1.195 12 G CA 0.310 45.502 45.100 0.154 0.000 0.989 12 G HN 1.319 nan 8.290 nan 0.000 0.551 13 G N 0.151 109.023 108.800 0.120 0.000 2.880 13 G HA2 0.135 4.108 3.960 0.022 0.000 0.209 13 G HA3 0.135 4.108 3.960 0.022 0.000 0.209 13 G C 0.799 175.763 174.900 0.107 0.000 1.157 13 G CA 0.766 45.937 45.100 0.119 0.000 0.779 13 G HN 0.596 nan 8.290 nan 0.000 0.539 14 N N 1.338 120.099 118.700 0.102 0.000 3.103 14 N HA 0.188 4.941 4.740 0.022 0.000 0.305 14 N C 0.085 175.646 175.510 0.085 0.000 1.232 14 N CA 0.162 53.265 53.050 0.089 0.000 1.190 14 N CB 0.617 39.159 38.487 0.091 0.000 1.461 14 N HN 0.245 nan 8.380 nan 0.000 0.538 15 V N -2.100 117.865 119.914 0.084 0.000 3.119 15 V HA 0.531 4.664 4.120 0.022 0.000 0.309 15 V C 0.619 176.753 176.094 0.067 0.000 1.304 15 V CA -0.837 61.508 62.300 0.075 0.000 1.057 15 V CB 0.981 32.853 31.823 0.081 0.000 1.150 15 V HN 0.005 nan 8.190 nan 0.000 0.474 16 T N 1.351 115.941 114.554 0.060 0.000 2.834 16 T HA 0.521 4.884 4.350 0.022 0.000 0.298 16 T C 1.041 175.776 174.700 0.059 0.000 0.966 16 T CA 1.260 63.390 62.100 0.051 0.000 1.141 16 T CB 0.237 69.130 68.868 0.042 0.000 0.905 16 T HN 2.110 nan 8.240 nan 0.000 0.535 17 G N 2.423 111.253 108.800 0.050 0.000 2.176 17 G HA2 -0.121 3.852 3.960 0.022 0.000 0.253 17 G HA3 -0.121 3.852 3.960 0.022 0.000 0.253 17 G C 0.359 175.303 174.900 0.073 0.000 0.979 17 G CA -0.109 45.021 45.100 0.051 0.000 0.641 17 G HN 1.187 nan 8.290 nan 0.000 0.530 18 A N -0.339 122.533 122.820 0.086 0.000 2.561 18 A HA 0.513 4.846 4.320 0.022 0.000 0.234 18 A C 0.589 178.225 177.584 0.088 0.000 1.055 18 A CA 0.937 53.043 52.037 0.115 0.000 0.756 18 A CB 0.625 19.684 19.000 0.098 0.000 0.986 18 A HN 1.227 nan 8.150 nan 0.000 0.505 19 V N 3.276 123.271 119.914 0.135 0.000 2.370 19 V HA 0.302 4.435 4.120 0.022 0.000 0.283 19 V C 0.328 176.479 176.094 0.095 0.000 1.023 19 V CA -0.353 61.990 62.300 0.072 0.000 0.857 19 V CB 1.476 33.306 31.823 0.012 0.000 0.985 19 V HN 0.892 nan 8.190 nan 0.000 0.443 20 S N 5.773 121.503 115.700 0.051 0.000 2.513 20 S HA 0.578 5.061 4.470 0.022 0.000 0.276 20 S C -0.213 174.412 174.600 0.043 0.000 1.254 20 S CA -0.735 57.493 58.200 0.046 0.000 1.053 20 S CB 0.683 63.900 63.200 0.029 0.000 0.958 20 S HN 0.565 nan 8.310 nan 0.000 0.491 21 K N 1.784 122.212 120.400 0.046 0.000 2.435 21 K HA 0.517 4.850 4.320 0.022 0.000 0.251 21 K C -0.834 175.785 176.600 0.033 0.000 0.954 21 K CA -0.672 55.640 56.287 0.041 0.000 0.820 21 K CB 2.076 34.609 32.500 0.055 0.000 1.292 21 K HN 0.444 nan 8.250 nan 0.000 0.436 22 T N 0.984 115.553 114.554 0.026 0.000 2.779 22 T HA 0.572 4.935 4.350 0.022 0.000 0.280 22 T C -0.697 174.021 174.700 0.029 0.000 0.987 22 T CA -0.599 61.514 62.100 0.021 0.000 0.966 22 T CB 1.300 70.169 68.868 0.003 0.000 0.933 22 T HN 0.562 nan 8.240 nan 0.000 0.442 23 A N 2.166 125.020 122.820 0.056 0.000 2.287 23 A HA 0.601 4.934 4.320 0.022 0.000 0.317 23 A C 1.116 178.738 177.584 0.063 0.000 1.220 23 A CA -0.726 51.364 52.037 0.089 0.000 0.835 23 A CB 0.597 19.694 19.000 0.162 0.000 1.180 23 A HN 0.867 nan 8.150 nan 0.000 0.500 24 T N -1.248 113.318 114.554 0.022 0.000 3.069 24 T HA 0.386 4.749 4.350 0.022 0.000 0.252 24 T C 0.550 175.254 174.700 0.007 0.000 1.053 24 T CA 0.628 62.698 62.100 -0.050 0.000 0.964 24 T CB -0.612 68.230 68.868 -0.044 0.000 1.005 24 T HN 1.479 nan 8.240 nan 0.000 0.532 25 S N -0.446 115.334 115.700 0.133 0.000 2.615 25 S HA 0.470 4.953 4.470 0.022 0.000 0.269 25 S C 0.723 175.395 174.600 0.120 0.000 1.161 25 S CA -0.670 57.637 58.200 0.178 0.000 0.817 25 S CB 1.190 64.417 63.200 0.045 0.000 1.131 25 S HN 0.079 nan 8.310 nan 0.000 0.467 26 M N 0.521 120.043 119.600 -0.128 0.000 2.086 26 M HA -0.128 4.365 4.480 0.022 0.000 0.261 26 M C 2.085 178.169 176.300 -0.360 0.000 1.067 26 M CA 2.323 57.246 55.300 -0.629 0.000 1.116 26 M CB -0.504 31.378 32.600 -1.197 0.000 1.348 26 M HN 0.901 nan 8.290 nan 0.000 0.407 27 Q N 0.858 120.525 119.800 -0.222 0.000 2.170 27 Q HA -0.194 4.159 4.340 0.022 0.000 0.203 27 Q C 1.261 177.204 176.000 -0.095 0.000 0.976 27 Q CA 2.209 57.924 55.803 -0.146 0.000 0.858 27 Q CB -0.361 28.319 28.738 -0.098 0.000 0.907 27 Q HN 0.566 nan 8.270 nan 0.000 0.433 28 D N -0.421 119.944 120.400 -0.058 0.000 2.117 28 D HA -0.122 4.531 4.640 0.022 0.000 0.197 28 D C 1.774 178.053 176.300 -0.036 0.000 0.987 28 D CA 1.222 55.208 54.000 -0.024 0.000 0.829 28 D CB -0.182 40.627 40.800 0.015 0.000 0.961 28 D HN 0.358 nan 8.370 nan 0.000 0.460 29 I N 0.371 120.909 120.570 -0.054 0.000 2.208 29 I HA -0.256 3.927 4.170 0.022 0.000 0.245 29 I C 2.339 178.391 176.117 -0.108 0.000 1.097 29 I CA 0.695 61.948 61.300 -0.078 0.000 1.363 29 I CB -0.320 37.605 38.000 -0.125 0.000 1.051 29 I HN -0.075 nan 8.210 nan 0.000 0.413 30 V N 1.190 121.026 119.914 -0.130 0.000 2.295 30 V HA -0.266 3.867 4.120 0.022 0.000 0.246 30 V C 2.173 178.225 176.094 -0.071 0.000 1.049 30 V CA 2.035 64.268 62.300 -0.112 0.000 1.024 30 V CB -0.851 30.899 31.823 -0.123 0.000 0.648 30 V HN 0.447 nan 8.190 nan 0.000 0.447 31 N N 0.066 118.734 118.700 -0.054 0.000 2.166 31 N HA -0.051 4.702 4.740 0.022 0.000 0.186 31 N C 1.763 177.264 175.510 -0.015 0.000 1.019 31 N CA 1.402 54.435 53.050 -0.027 0.000 0.856 31 N CB -0.316 38.160 38.487 -0.018 0.000 0.993 31 N HN 0.443 nan 8.380 nan 0.000 0.426 32 I N 0.905 121.461 120.570 -0.023 0.000 2.179 32 I HA -0.200 3.983 4.170 0.022 0.000 0.242 32 I C 1.979 178.072 176.117 -0.041 0.000 1.088 32 I CA 0.877 62.172 61.300 -0.009 0.000 1.357 32 I CB -0.144 37.851 38.000 -0.009 0.000 1.051 32 I HN 0.036 nan 8.210 nan 0.000 0.409 33 I N 0.476 120.986 120.570 -0.100 0.000 2.226 33 I HA -0.314 3.869 4.170 0.022 0.000 0.245 33 I C 2.030 178.116 176.117 -0.052 0.000 1.100 33 I CA 1.619 62.815 61.300 -0.173 0.000 1.374 33 I CB -0.441 37.425 38.000 -0.224 0.000 1.057 33 I HN 0.230 nan 8.210 nan 0.000 0.413 34 D N 0.761 121.150 120.400 -0.020 0.000 2.144 34 D HA -0.143 4.510 4.640 0.022 0.000 0.199 34 D C 2.197 178.516 176.300 0.032 0.000 0.984 34 D CA 1.336 55.347 54.000 0.017 0.000 0.834 34 D CB 0.088 40.892 40.800 0.008 0.000 0.955 34 D HN 0.318 nan 8.370 nan 0.000 0.465 35 A N 0.281 123.121 122.820 0.033 0.000 1.969 35 A HA 0.078 4.411 4.320 0.022 0.000 0.218 35 A C 2.153 179.776 177.584 0.065 0.000 1.169 35 A CA 1.491 53.570 52.037 0.070 0.000 0.635 35 A CB -0.640 18.419 19.000 0.098 0.000 0.810 35 A HN 0.252 nan 8.150 nan 0.000 0.445 36 A N -0.486 122.312 122.820 -0.037 0.000 2.248 36 A HA -0.006 4.327 4.320 0.022 0.000 0.210 36 A C 1.920 179.356 177.584 -0.245 0.000 1.174 36 A CA 0.756 52.550 52.037 -0.405 0.000 0.750 36 A CB -0.411 18.370 19.000 -0.364 0.000 0.780 36 A HN 0.555 nan 8.150 nan 0.000 0.478 37 R N -0.949 119.533 120.500 -0.029 0.000 2.312 37 R HA 0.282 4.635 4.340 0.022 0.000 0.205 37 R C -0.412 175.879 176.300 -0.015 0.000 0.904 37 R CA -0.016 56.070 56.100 -0.023 0.000 1.052 37 R CB 0.041 30.359 30.300 0.030 0.000 1.014 37 R HN 0.397 nan 8.270 nan 0.000 0.503 38 L N 2.118 123.360 121.223 0.031 0.000 2.307 38 L HA 0.219 4.572 4.340 0.022 0.000 0.282 38 L C 0.051 176.990 176.870 0.116 0.000 1.051 38 L CA -1.033 53.847 54.840 0.067 0.000 0.804 38 L CB 0.992 43.098 42.059 0.078 0.000 1.197 38 L HN 0.043 nan 8.230 nan 0.000 0.431 39 D N 1.985 122.435 120.400 0.083 0.000 2.478 39 D HA 0.204 4.857 4.640 0.022 0.000 0.269 39 D C 1.023 177.373 176.300 0.082 0.000 1.232 39 D CA -0.248 53.807 54.000 0.092 0.000 1.059 39 D CB 0.800 41.633 40.800 0.056 0.000 1.104 39 D HN 0.491 nan 8.370 nan 0.000 0.566 40 A N -0.388 122.470 122.820 0.063 0.000 2.076 40 A HA -0.215 4.118 4.320 0.022 0.000 0.220 40 A C 1.479 179.083 177.584 0.035 0.000 1.160 40 A CA 1.442 53.505 52.037 0.043 0.000 0.653 40 A CB -1.091 17.926 19.000 0.029 0.000 0.801 40 A HN 0.673 nan 8.150 nan 0.000 0.455 41 N N -1.518 117.202 118.700 0.034 0.000 2.230 41 N HA 0.338 5.091 4.740 0.022 0.000 0.202 41 N C 0.844 176.372 175.510 0.029 0.000 1.119 41 N CA 0.424 53.490 53.050 0.027 0.000 0.851 41 N CB 0.427 38.927 38.487 0.022 0.000 0.990 41 N HN 0.528 nan 8.380 nan 0.000 0.497 42 G N 1.121 109.944 108.800 0.038 0.000 2.143 42 G HA2 -0.294 3.678 3.960 0.022 0.000 0.248 42 G HA3 -0.294 3.678 3.960 0.022 0.000 0.248 42 G C -0.188 174.731 174.900 0.032 0.000 0.991 42 G CA 0.039 45.163 45.100 0.038 0.000 0.689 42 G HN 0.246 nan 8.290 nan 0.000 0.522 43 K N 0.335 120.753 120.400 0.030 0.000 2.138 43 K HA 0.439 4.772 4.320 0.022 0.000 0.263 43 K C 0.424 177.036 176.600 0.020 0.000 0.965 43 K CA -0.805 55.495 56.287 0.022 0.000 0.868 43 K CB 1.561 34.071 32.500 0.017 0.000 1.083 43 K HN 0.127 nan 8.250 nan 0.000 0.443 44 K N 1.311 121.719 120.400 0.013 0.000 2.382 44 K HA 0.142 4.475 4.320 0.022 0.000 0.275 44 K C -0.432 176.163 176.600 -0.009 0.000 1.009 44 K CA -0.198 56.092 56.287 0.004 0.000 0.970 44 K CB 0.764 33.266 32.500 0.003 0.000 0.934 44 K HN 0.205 nan 8.250 nan 0.000 0.479 45 V N 3.750 123.647 119.914 -0.029 0.000 2.409 45 V HA 0.138 4.271 4.120 0.022 0.000 0.291 45 V C -0.008 176.036 176.094 -0.083 0.000 1.020 45 V CA -0.935 61.336 62.300 -0.048 0.000 0.848 45 V CB 1.411 33.203 31.823 -0.052 0.000 0.990 45 V HN 0.666 nan 8.190 nan 0.000 0.430 46 K N 3.340 123.699 120.400 -0.069 0.000 2.453 46 K HA 0.318 4.651 4.320 0.022 0.000 0.280 46 K C 1.185 177.704 176.600 -0.135 0.000 1.045 46 K CA 1.230 57.469 56.287 -0.079 0.000 1.059 46 K CB -0.005 32.465 32.500 -0.050 0.000 0.901 46 K HN 1.138 nan 8.250 nan 0.000 0.475 47 G N 2.334 111.024 108.800 -0.183 0.000 2.175 47 G HA2 -0.168 3.805 3.960 0.022 0.000 0.244 47 G HA3 -0.168 3.805 3.960 0.022 0.000 0.244 47 G C 0.411 174.919 174.900 -0.653 0.000 0.982 47 G CA -0.106 44.816 45.100 -0.296 0.000 0.641 47 G HN 1.490 nan 8.290 nan 0.000 0.527 48 G N -1.886 106.570 108.800 -0.573 0.000 2.617 48 G HA2 0.473 4.446 3.960 0.022 0.000 0.686 48 G HA3 0.473 4.446 3.960 0.022 0.000 0.686 48 G C 0.576 175.239 174.900 -0.394 0.000 1.214 48 G CA 0.757 45.397 45.100 -0.767 0.000 0.796 48 G HN 1.818 nan 8.290 nan 0.000 0.654 49 A N 0.532 123.189 122.820 -0.272 0.000 1.997 49 A HA 0.648 4.981 4.320 0.022 0.000 0.212 49 A C 0.722 178.341 177.584 0.058 0.000 1.178 49 A CA 2.222 54.214 52.037 -0.077 0.000 0.698 49 A CB -0.057 18.968 19.000 0.041 0.000 0.842 49 A HN 2.168 nan 8.150 nan 0.000 0.458 50 Y N -4.231 116.101 120.300 0.053 0.000 2.609 50 Y HA 0.717 5.280 4.550 0.022 0.000 0.336 50 Y C -3.530 172.479 175.900 0.181 0.000 1.129 50 Y CA -3.705 54.447 58.100 0.087 0.000 1.040 50 Y CB 0.133 38.641 38.460 0.079 0.000 1.310 50 Y HN -0.187 nan 8.280 nan 0.000 0.460 51 P HA 0.410 nan 4.420 nan 0.000 0.274 51 P C -1.090 176.405 177.300 0.324 0.000 1.231 51 P CA -0.123 63.156 63.100 0.298 0.000 0.790 51 P CB 0.953 32.777 31.700 0.207 0.000 0.951 52 L N 1.138 122.493 121.223 0.219 0.000 2.388 52 L HA 0.540 4.893 4.340 0.022 0.000 0.264 52 L C -0.969 175.950 176.870 0.081 0.000 0.998 52 L CA -1.025 53.903 54.840 0.146 0.000 0.817 52 L CB 2.499 44.572 42.059 0.024 0.000 1.338 52 L HN 0.002 nan 8.230 nan 0.000 0.414 53 V N 4.040 123.998 119.914 0.073 0.000 2.357 53 V HA 0.415 4.548 4.120 0.022 0.000 0.281 53 V C -0.171 175.945 176.094 0.037 0.000 1.015 53 V CA -0.262 62.067 62.300 0.048 0.000 0.827 53 V CB 1.538 33.392 31.823 0.051 0.000 1.018 53 V HN 0.473 nan 8.190 nan 0.000 0.432 54 I N 3.641 124.224 120.570 0.020 0.000 2.315 54 I HA 0.357 4.540 4.170 0.022 0.000 0.291 54 I C 0.376 176.521 176.117 0.048 0.000 1.006 54 I CA 0.031 61.348 61.300 0.028 0.000 1.265 54 I CB 1.703 39.708 38.000 0.007 0.000 1.387 54 I HN 0.438 nan 8.210 nan 0.000 0.475 55 T N 5.992 120.579 114.554 0.055 0.000 2.753 55 T HA 0.196 4.559 4.350 0.022 0.000 0.297 55 T C -0.642 174.120 174.700 0.104 0.000 0.981 55 T CA -0.214 61.922 62.100 0.060 0.000 0.956 55 T CB 0.116 68.998 68.868 0.024 0.000 0.936 55 T HN 0.271 nan 8.240 nan 0.000 0.463 56 Y N 3.820 124.119 120.300 -0.000 0.000 2.383 56 Y HA 0.359 4.922 4.550 0.022 0.000 0.344 56 Y C 1.372 177.280 175.900 0.013 0.000 0.986 56 Y CA -0.735 57.375 58.100 0.017 0.000 1.175 56 Y CB 0.795 39.279 38.460 0.039 0.000 1.152 56 Y HN 0.672 nan 8.280 nan 0.000 0.511 57 T N 1.425 115.704 114.554 -0.457 0.000 3.054 57 T HA 0.337 4.700 4.350 0.022 0.000 0.255 57 T C 0.870 175.216 174.700 -0.591 0.000 1.035 57 T CA 0.115 61.966 62.100 -0.414 0.000 0.941 57 T CB -0.384 68.365 68.868 -0.199 0.000 1.026 57 T HN 0.768 nan 8.240 nan 0.000 0.533 58 G N 1.388 109.487 108.800 -1.168 0.000 2.594 58 G HA2 0.360 4.333 3.960 0.022 0.000 0.243 58 G HA3 0.360 4.333 3.960 0.022 0.000 0.243 58 G C -0.550 174.127 174.900 -0.371 0.000 1.229 58 G CA -0.557 44.129 45.100 -0.690 0.000 0.843 58 G HN 0.432 nan 8.290 nan 0.000 0.578 59 N N 0.050 118.706 118.700 -0.074 0.000 2.500 59 N HA 0.133 4.886 4.740 0.022 0.000 0.291 59 N C -0.659 174.897 175.510 0.076 0.000 1.092 59 N CA -0.373 52.686 53.050 0.014 0.000 0.890 59 N CB 1.840 40.316 38.487 -0.018 0.000 1.466 59 N HN 0.554 nan 8.380 nan 0.000 0.507 60 E N 2.201 122.469 120.200 0.113 0.000 2.815 60 E HA 0.101 4.464 4.350 0.022 0.000 0.211 60 E C -0.299 176.347 176.600 0.075 0.000 1.004 60 E CA -0.384 56.079 56.400 0.105 0.000 1.173 60 E CB 0.609 30.399 29.700 0.149 0.000 1.163 60 E HN 0.479 nan 8.360 nan 0.000 0.449 61 D N 0.959 121.397 120.400 0.064 0.000 2.149 61 D HA -0.175 4.477 4.640 0.022 0.000 0.198 61 D C 2.164 178.488 176.300 0.041 0.000 0.990 61 D CA 1.645 55.681 54.000 0.060 0.000 0.839 61 D CB -0.030 40.798 40.800 0.047 0.000 0.948 61 D HN 0.235 nan 8.370 nan 0.000 0.460 62 S N 0.153 115.872 115.700 0.031 0.000 2.370 62 S HA -0.136 4.347 4.470 0.022 0.000 0.226 62 S C 2.248 176.857 174.600 0.015 0.000 1.033 62 S CA 0.707 58.918 58.200 0.018 0.000 1.011 62 S CB -0.719 62.491 63.200 0.017 0.000 0.852 62 S HN 0.255 nan 8.310 nan 0.000 0.457 63 L N 0.653 121.894 121.223 0.029 0.000 2.056 63 L HA 0.037 4.390 4.340 0.022 0.000 0.207 63 L C 2.657 179.535 176.870 0.013 0.000 1.078 63 L CA 1.197 56.054 54.840 0.028 0.000 0.749 63 L CB -0.566 41.525 42.059 0.052 0.000 0.901 63 L HN 0.290 nan 8.230 nan 0.000 0.433 64 I N 0.054 120.637 120.570 0.022 0.000 2.226 64 I HA -0.282 3.901 4.170 0.022 0.000 0.245 64 I C 2.124 178.187 176.117 -0.090 0.000 1.100 64 I CA 1.120 62.425 61.300 0.008 0.000 1.374 64 I CB -0.378 37.681 38.000 0.098 0.000 1.057 64 I HN 0.346 nan 8.210 nan 0.000 0.413 65 N N 1.042 119.713 118.700 -0.048 0.000 2.244 65 N HA -0.082 4.670 4.740 0.022 0.000 0.183 65 N C 1.846 177.293 175.510 -0.106 0.000 1.016 65 N CA 1.442 54.443 53.050 -0.081 0.000 0.866 65 N CB -0.324 38.146 38.487 -0.029 0.000 0.980 65 N HN 0.347 nan 8.380 nan 0.000 0.430 66 A N 0.806 123.584 122.820 -0.069 0.000 1.929 66 A HA 0.149 4.481 4.320 0.022 0.000 0.216 66 A C 2.319 179.858 177.584 -0.074 0.000 1.176 66 A CA 1.577 53.581 52.037 -0.055 0.000 0.628 66 A CB -0.594 18.391 19.000 -0.025 0.000 0.816 66 A HN 0.288 nan 8.150 nan 0.000 0.444 67 A N -0.070 122.694 122.820 -0.093 0.000 1.897 67 A HA 0.245 4.578 4.320 0.022 0.000 0.215 67 A C 2.448 179.906 177.584 -0.210 0.000 1.181 67 A CA 1.715 53.714 52.037 -0.063 0.000 0.620 67 A CB -0.944 18.084 19.000 0.046 0.000 0.821 67 A HN 1.031 nan 8.150 nan 0.000 0.443 68 A N -0.274 122.192 122.820 -0.590 0.000 2.024 68 A HA 0.155 4.488 4.320 0.022 0.000 0.220 68 A C 2.278 179.719 177.584 -0.239 0.000 1.164 68 A CA 1.941 53.498 52.037 -0.799 0.000 0.643 68 A CB -0.657 17.858 19.000 -0.808 0.000 0.806 68 A HN 1.034 nan 8.150 nan 0.000 0.451 69 A N -1.282 121.450 122.820 -0.147 0.000 2.132 69 A HA 0.128 4.461 4.320 0.022 0.000 0.213 69 A C 1.071 178.643 177.584 -0.020 0.000 1.154 69 A CA 1.047 53.048 52.037 -0.061 0.000 0.753 69 A CB -0.124 18.845 19.000 -0.051 0.000 0.826 69 A HN 0.431 nan 8.150 nan 0.000 0.469 70 N N -0.529 118.168 118.700 -0.005 0.000 2.703 70 N HA 0.262 5.015 4.740 0.022 0.000 0.283 70 N C 0.221 175.778 175.510 0.078 0.000 1.851 70 N CA -0.369 52.697 53.050 0.026 0.000 0.826 70 N CB -0.199 38.293 38.487 0.007 0.000 1.239 70 N HN 0.021 nan 8.380 nan 0.000 0.495 71 I N 0.203 120.856 120.570 0.138 0.000 2.143 71 I HA -0.363 3.820 4.170 0.022 0.000 0.245 71 I C 1.715 177.922 176.117 0.150 0.000 1.068 71 I CA 1.550 63.011 61.300 0.269 0.000 1.326 71 I CB -0.122 38.072 38.000 0.323 0.000 1.028 71 I HN 0.506 nan 8.210 nan 0.000 0.412 72 c N 0.383 119.064 118.600 0.134 0.000 2.539 72 c HA 0.161 4.744 4.570 0.022 0.000 0.271 72 c C 2.435 176.569 174.090 0.073 0.000 1.412 72 c CA 0.402 56.831 56.329 0.167 0.000 1.729 72 c CB -1.930 40.701 42.510 0.202 0.000 1.739 72 c HN 0.669 nan 8.230 nan 0.000 0.570 73 G N -0.597 108.194 108.800 -0.015 0.000 3.042 73 G HA2 -0.012 3.961 3.960 0.022 0.000 0.212 73 G HA3 -0.012 3.961 3.960 0.022 0.000 0.212 73 G C 1.623 176.410 174.900 -0.189 0.000 1.166 73 G CA 0.159 45.181 45.100 -0.130 0.000 0.767 73 G HN 0.426 nan 8.290 nan 0.000 0.546 74 Q N 0.348 120.076 119.800 -0.120 0.000 2.089 74 Q HA -0.045 4.308 4.340 0.022 0.000 0.195 74 Q C 2.416 178.345 176.000 -0.118 0.000 0.963 74 Q CA 0.970 56.722 55.803 -0.085 0.000 0.834 74 Q CB -0.542 28.203 28.738 0.012 0.000 0.906 74 Q HN 0.904 nan 8.270 nan 0.000 0.452 75 W N 1.574 122.757 121.300 -0.194 0.000 2.331 75 W HA -0.154 4.520 4.660 0.023 0.000 0.291 75 W C 1.374 177.852 176.519 -0.069 0.000 1.214 75 W CA 1.564 58.820 57.345 -0.149 0.000 1.228 75 W CB -1.085 28.267 29.460 -0.179 0.000 1.135 75 W HN 0.169 nan 8.180 nan 0.000 0.537 76 S N 0.180 115.422 115.700 -0.764 0.000 2.593 76 S HA 0.122 4.605 4.470 0.022 0.000 0.217 76 S C 0.723 175.138 174.600 -0.309 0.000 0.966 76 S CA -0.152 57.624 58.200 -0.708 0.000 0.914 76 S CB -0.164 62.294 63.200 -1.238 0.000 0.776 76 S HN 0.151 nan 8.310 nan 0.000 0.523 77 K N 1.520 121.798 120.400 -0.203 0.000 2.102 77 K HA 0.278 4.611 4.320 0.022 0.000 0.244 77 K C -0.734 175.854 176.600 -0.020 0.000 1.021 77 K CA -0.723 55.506 56.287 -0.096 0.000 0.913 77 K CB 0.184 32.649 32.500 -0.059 0.000 1.062 77 K HN 0.126 nan 8.250 nan 0.000 0.485 78 D N 2.683 123.086 120.400 0.006 0.000 2.414 78 D HA 0.079 4.732 4.640 0.022 0.000 0.242 78 D C -2.115 174.243 176.300 0.096 0.000 1.129 78 D CA -1.132 52.895 54.000 0.045 0.000 0.885 78 D CB 0.345 41.171 40.800 0.043 0.000 1.198 78 D HN 0.231 nan 8.370 nan 0.000 0.437 79 P HA 0.250 nan 4.420 nan 0.000 0.277 79 P C -0.607 176.872 177.300 0.298 0.000 1.240 79 P CA -0.441 62.808 63.100 0.248 0.000 0.798 79 P CB 1.140 32.998 31.700 0.264 0.000 0.979 80 R N 0.739 121.413 120.500 0.290 0.000 2.476 80 R HA 0.740 5.093 4.340 0.022 0.000 0.305 80 R C -0.213 176.006 176.300 -0.135 0.000 0.965 80 R CA -0.548 55.621 56.100 0.114 0.000 0.867 80 R CB 2.244 32.605 30.300 0.102 0.000 1.176 80 R HN 0.762 nan 8.270 nan 0.000 0.447 81 G N 1.015 109.454 108.800 -0.602 0.000 2.667 81 G HA2 0.364 4.337 3.960 0.022 0.000 0.294 81 G HA3 0.364 4.337 3.960 0.022 0.000 0.294 81 G C -1.606 172.734 174.900 -0.933 0.000 1.467 81 G CA -0.469 43.827 45.100 -1.341 0.000 0.852 81 G HN 0.288 nan 8.290 nan 0.000 0.521 82 V N 0.873 120.379 119.914 -0.680 0.000 2.407 82 V HA 0.456 4.589 4.120 0.022 0.000 0.278 82 V C 0.322 176.259 176.094 -0.262 0.000 1.037 82 V CA -0.447 61.622 62.300 -0.386 0.000 0.900 82 V CB 1.425 33.074 31.823 -0.290 0.000 0.983 82 V HN 0.812 nan 8.190 nan 0.000 0.459 83 E N 4.928 125.081 120.200 -0.078 0.000 2.175 83 E HA 0.494 4.856 4.350 0.022 0.000 0.278 83 E C -1.021 175.601 176.600 0.035 0.000 0.969 83 E CA -0.588 55.861 56.400 0.082 0.000 0.796 83 E CB 1.193 31.001 29.700 0.181 0.000 1.104 83 E HN 0.646 nan 8.360 nan 0.000 0.395 84 I N 5.323 125.931 120.570 0.062 0.000 2.503 84 I HA 0.244 4.427 4.170 0.022 0.000 0.277 84 I C -0.196 175.985 176.117 0.105 0.000 1.078 84 I CA -0.485 60.841 61.300 0.043 0.000 1.184 84 I CB 0.811 38.818 38.000 0.011 0.000 1.353 84 I HN 0.291 nan 8.210 nan 0.000 0.490 85 K N 5.912 126.381 120.400 0.116 0.000 2.235 85 K HA 0.297 4.630 4.320 0.022 0.000 0.266 85 K C -0.034 176.646 176.600 0.134 0.000 0.980 85 K CA -0.298 56.060 56.287 0.117 0.000 0.849 85 K CB 0.831 33.389 32.500 0.097 0.000 1.098 85 K HN 0.461 nan 8.250 nan 0.000 0.445 86 E N 2.120 122.387 120.200 0.112 0.000 2.297 86 E HA -0.266 4.097 4.350 0.022 0.000 0.228 86 E C -1.258 175.398 176.600 0.092 0.000 1.213 86 E CA 0.481 56.930 56.400 0.081 0.000 0.712 86 E CB -1.039 28.688 29.700 0.045 0.000 1.202 86 E HN 0.331 nan 8.360 nan 0.000 0.376 87 F N 0.891 120.846 119.950 0.008 0.000 2.382 87 F HA 0.238 4.778 4.527 0.022 0.000 0.361 87 F C 1.084 176.888 175.800 0.006 0.000 1.109 87 F CA 0.059 58.056 58.000 -0.005 0.000 1.031 87 F CB 1.123 40.116 39.000 -0.013 0.000 1.234 87 F HN -0.017 nan 8.300 nan 0.000 0.445 88 T N 0.415 114.869 114.554 -0.167 0.000 3.044 88 T HA 0.148 4.511 4.350 0.022 0.000 0.260 88 T C 1.456 176.120 174.700 -0.060 0.000 1.019 88 T CA -0.214 61.861 62.100 -0.043 0.000 0.921 88 T CB 0.028 68.870 68.868 -0.045 0.000 1.053 88 T HN 0.303 nan 8.240 nan 0.000 0.533 89 K N 1.825 122.104 120.400 -0.203 0.000 2.288 89 K HA 0.251 4.584 4.320 0.022 0.000 0.201 89 K C 1.194 177.870 176.600 0.126 0.000 1.048 89 K CA 0.849 57.100 56.287 -0.060 0.000 0.956 89 K CB -0.419 31.998 32.500 -0.137 0.000 0.746 89 K HN 0.715 nan 8.250 nan 0.000 0.461 90 G N 1.330 110.281 108.800 0.251 0.000 3.326 90 G HA2 -0.051 3.922 3.960 0.022 0.000 0.681 90 G HA3 -0.051 3.922 3.960 0.022 0.000 0.681 90 G C -1.241 173.813 174.900 0.256 0.000 1.255 90 G CA -0.642 44.592 45.100 0.222 0.000 0.976 90 G HN 0.135 nan 8.290 nan 0.000 0.563 91 I N 1.365 122.038 120.570 0.172 0.000 2.722 91 I HA 0.806 4.989 4.170 0.022 0.000 0.295 91 I C -0.652 175.492 176.117 0.044 0.000 1.161 91 I CA -0.701 60.634 61.300 0.058 0.000 1.032 91 I CB 2.317 40.243 38.000 -0.123 0.000 1.244 91 I HN 0.540 nan 8.210 nan 0.000 0.421 92 T N 7.766 122.334 114.554 0.024 0.000 2.841 92 T HA 0.565 4.928 4.350 0.022 0.000 0.285 92 T C -0.559 174.137 174.700 -0.006 0.000 0.991 92 T CA -0.268 61.845 62.100 0.022 0.000 0.966 92 T CB 1.228 70.120 68.868 0.041 0.000 0.962 92 T HN 0.308 nan 8.240 nan 0.000 0.438 93 I N 4.102 124.659 120.570 -0.021 0.000 2.355 93 I HA 0.535 4.718 4.170 0.022 0.000 0.288 93 I C -0.594 175.512 176.117 -0.019 0.000 0.999 93 I CA -0.756 60.531 61.300 -0.021 0.000 1.163 93 I CB 1.360 39.333 38.000 -0.046 0.000 1.316 93 I HN 0.499 nan 8.210 nan 0.000 0.454 94 I N 5.476 126.051 120.570 0.009 0.000 2.466 94 I HA 0.603 4.786 4.170 0.022 0.000 0.289 94 I C 0.226 176.377 176.117 0.057 0.000 1.026 94 I CA -0.329 60.973 61.300 0.003 0.000 1.078 94 I CB 1.577 39.566 38.000 -0.018 0.000 1.249 94 I HN 0.592 nan 8.210 nan 0.000 0.429 95 G N 5.343 114.183 108.800 0.067 0.000 2.444 95 G HA2 0.596 4.569 3.960 0.022 0.000 0.268 95 G HA3 0.596 4.569 3.960 0.022 0.000 0.268 95 G C -0.259 174.667 174.900 0.044 0.000 1.203 95 G CA -0.295 44.883 45.100 0.131 0.000 0.835 95 G HN 0.868 nan 8.290 nan 0.000 0.543 96 A N 1.987 124.816 122.820 0.014 0.000 2.332 96 A HA 0.462 4.795 4.320 0.022 0.000 0.258 96 A C 0.661 178.230 177.584 -0.026 0.000 1.087 96 A CA -0.693 51.329 52.037 -0.026 0.000 0.802 96 A CB 0.310 19.276 19.000 -0.057 0.000 1.042 96 A HN 0.671 nan 8.150 nan 0.000 0.489 97 N N -0.032 118.648 118.700 -0.034 0.000 2.492 97 N HA 0.325 5.077 4.740 0.022 0.000 0.260 97 N C 1.132 176.623 175.510 -0.031 0.000 1.215 97 N CA 1.563 54.594 53.050 -0.031 0.000 0.923 97 N CB 1.006 39.469 38.487 -0.039 0.000 1.092 97 N HN 1.264 nan 8.380 nan 0.000 0.448 98 G N 0.275 109.063 108.800 -0.020 0.000 2.199 98 G HA2 -0.284 3.689 3.960 0.022 0.000 0.254 98 G HA3 -0.284 3.689 3.960 0.022 0.000 0.254 98 G C 0.382 175.271 174.900 -0.019 0.000 0.982 98 G CA 0.452 45.540 45.100 -0.020 0.000 0.632 98 G HN 0.697 nan 8.290 nan 0.000 0.529 99 S N 0.146 115.835 115.700 -0.018 0.000 2.585 99 S HA 0.690 5.173 4.470 0.022 0.000 0.273 99 S C 0.434 175.081 174.600 0.078 0.000 1.339 99 S CA 1.040 59.230 58.200 -0.016 0.000 1.028 99 S CB 1.009 64.219 63.200 0.017 0.000 0.906 99 S HN 2.008 nan 8.310 nan 0.000 0.528 100 S N 1.464 117.256 115.700 0.153 0.000 2.552 100 S HA 0.783 5.266 4.470 0.022 0.000 0.272 100 S C -1.145 173.565 174.600 0.183 0.000 1.150 100 S CA -0.486 57.805 58.200 0.152 0.000 0.849 100 S CB 1.128 64.394 63.200 0.111 0.000 1.113 100 S HN 1.273 nan 8.310 nan 0.000 0.458 101 A N 1.299 124.077 122.820 -0.070 0.000 2.486 101 A HA 0.744 5.077 4.320 0.022 0.000 0.300 101 A C -0.400 176.957 177.584 -0.379 0.000 1.048 101 A CA -0.744 51.040 52.037 -0.422 0.000 0.696 101 A CB 1.388 19.599 19.000 -1.315 0.000 1.278 101 A HN 0.939 nan 8.150 nan 0.000 0.405 102 N N 1.225 119.790 118.700 -0.227 0.000 2.401 102 N HA 0.347 5.100 4.740 0.022 0.000 0.264 102 N C -1.124 174.385 175.510 -0.003 0.000 1.238 102 N CA 0.042 53.041 53.050 -0.085 0.000 0.889 102 N CB 0.124 38.636 38.487 0.041 0.000 1.196 102 N HN 0.566 nan 8.380 nan 0.000 0.511 103 F N -2.009 117.871 119.950 -0.117 0.000 2.626 103 F HA 0.785 5.325 4.527 0.022 0.000 0.311 103 F C 0.139 175.789 175.800 -0.250 0.000 1.088 103 F CA -1.125 56.767 58.000 -0.179 0.000 0.949 103 F CB 0.493 39.357 39.000 -0.228 0.000 1.322 103 F HN -0.217 nan 8.300 nan 0.000 0.461 104 G N 1.095 109.806 108.800 -0.149 0.000 2.552 104 G HA2 0.648 4.621 3.960 0.022 0.000 0.318 104 G HA3 0.648 4.621 3.960 0.022 0.000 0.318 104 G C -1.375 173.240 174.900 -0.476 0.000 1.240 104 G CA -0.954 43.984 45.100 -0.270 0.000 1.002 104 G HN 0.599 nan 8.290 nan 0.000 0.493 105 I N 0.505 120.880 120.570 -0.324 0.000 2.382 105 I HA 0.286 4.469 4.170 0.022 0.000 0.285 105 I C -1.264 174.835 176.117 -0.029 0.000 1.007 105 I CA -0.906 60.252 61.300 -0.237 0.000 1.142 105 I CB 1.331 39.272 38.000 -0.099 0.000 1.289 105 I HN 0.396 nan 8.210 nan 0.000 0.453 106 W N 7.519 128.834 121.300 0.025 0.000 2.318 106 W HA 0.518 5.191 4.660 0.021 0.000 0.315 106 W C -0.204 176.329 176.519 0.024 0.000 1.033 106 W CA -1.168 56.192 57.345 0.025 0.000 1.275 106 W CB 0.894 30.370 29.460 0.027 0.000 1.250 106 W HN 0.255 nan 8.180 nan 0.000 0.421 107 I N 3.682 124.389 120.570 0.228 0.000 2.331 107 I HA 0.347 4.530 4.170 0.022 0.000 0.292 107 I C 0.189 176.387 176.117 0.135 0.000 0.998 107 I CA -0.521 60.868 61.300 0.148 0.000 1.267 107 I CB 1.277 39.347 38.000 0.116 0.000 1.386 107 I HN 0.181 nan 8.210 nan 0.000 0.476 108 K N 6.180 126.652 120.400 0.120 0.000 2.535 108 K HA 0.328 4.661 4.320 0.022 0.000 0.250 108 K C -0.531 176.120 176.600 0.085 0.000 0.948 108 K CA -0.724 55.620 56.287 0.096 0.000 0.796 108 K CB 1.192 33.748 32.500 0.094 0.000 1.216 108 K HN 0.442 nan 8.250 nan 0.000 0.432 109 K N 0.892 121.334 120.400 0.070 0.000 3.035 109 K HA -0.149 4.184 4.320 0.022 0.000 0.262 109 K C -0.928 175.715 176.600 0.070 0.000 1.024 109 K CA 1.020 57.343 56.287 0.060 0.000 0.748 109 K CB -1.333 31.196 32.500 0.049 0.000 1.247 109 K HN 0.603 nan 8.250 nan 0.000 0.482 110 S N -0.951 114.800 115.700 0.086 0.000 2.806 110 S HA 0.800 5.283 4.470 0.022 0.000 0.315 110 S C -0.537 174.120 174.600 0.094 0.000 1.127 110 S CA -0.300 57.963 58.200 0.106 0.000 0.918 110 S CB 2.063 65.349 63.200 0.145 0.000 1.240 110 S HN 0.385 nan 8.310 nan 0.000 0.552 111 S N -0.234 115.530 115.700 0.107 0.000 2.565 111 S HA 0.581 5.064 4.470 0.022 0.000 0.269 111 S C -1.861 172.808 174.600 0.116 0.000 1.153 111 S CA -0.854 57.404 58.200 0.096 0.000 0.835 111 S CB 1.198 64.441 63.200 0.071 0.000 1.122 111 S HN 0.674 nan 8.310 nan 0.000 0.462 112 D N -0.290 120.177 120.400 0.112 0.000 2.760 112 D HA -0.124 4.529 4.640 0.022 0.000 0.244 112 D C -0.419 175.967 176.300 0.143 0.000 1.123 112 D CA 1.173 55.248 54.000 0.125 0.000 0.719 112 D CB -1.217 39.652 40.800 0.115 0.000 1.045 112 D HN 1.008 nan 8.370 nan 0.000 0.426 113 V N -1.077 118.921 119.914 0.139 0.000 2.604 113 V HA 0.690 4.823 4.120 0.022 0.000 0.305 113 V C -0.491 175.683 176.094 0.133 0.000 1.043 113 V CA -0.467 61.905 62.300 0.120 0.000 0.888 113 V CB 2.566 34.444 31.823 0.093 0.000 0.995 113 V HN -0.048 nan 8.190 nan 0.000 0.429 114 V N 6.547 126.525 119.914 0.107 0.000 2.487 114 V HA 0.616 4.749 4.120 0.022 0.000 0.298 114 V C -0.276 175.812 176.094 -0.010 0.000 1.028 114 V CA -0.278 62.075 62.300 0.088 0.000 0.860 114 V CB 1.804 33.705 31.823 0.130 0.000 0.991 114 V HN 1.122 nan 8.190 nan 0.000 0.427 115 V N 4.963 124.838 119.914 -0.065 0.000 2.444 115 V HA 0.713 4.846 4.120 0.022 0.000 0.294 115 V C -0.705 175.300 176.094 -0.147 0.000 1.022 115 V CA 0.033 62.282 62.300 -0.085 0.000 0.850 115 V CB 1.579 33.364 31.823 -0.063 0.000 0.992 115 V HN 0.985 nan 8.190 nan 0.000 0.426 116 Q N 3.708 123.429 119.800 -0.133 0.000 2.451 116 Q HA 0.482 4.835 4.340 0.022 0.000 0.281 116 Q C 0.029 175.984 176.000 -0.075 0.000 1.099 116 Q CA -0.867 54.849 55.803 -0.146 0.000 0.806 116 Q CB 1.747 30.363 28.738 -0.203 0.000 1.419 116 Q HN 0.972 nan 8.270 nan 0.000 0.427 117 N N 0.633 119.305 118.700 -0.048 0.000 2.716 117 N HA -0.171 4.582 4.740 0.022 0.000 0.250 117 N C -1.326 174.188 175.510 0.006 0.000 1.033 117 N CA 0.786 53.826 53.050 -0.016 0.000 0.727 117 N CB -0.141 38.321 38.487 -0.042 0.000 0.950 117 N HN 0.412 nan 8.380 nan 0.000 0.541 118 M N 0.376 119.971 119.600 -0.007 0.000 2.268 118 M HA 0.269 4.762 4.480 0.022 0.000 0.344 118 M C 0.553 176.854 176.300 0.001 0.000 1.106 118 M CA -0.357 54.935 55.300 -0.014 0.000 1.010 118 M CB 1.649 34.197 32.600 -0.088 0.000 1.649 118 M HN 0.139 nan 8.290 nan 0.000 0.443 119 R N 4.031 124.550 120.500 0.032 0.000 2.215 119 R HA 0.644 4.997 4.340 0.022 0.000 0.337 119 R C -1.364 174.970 176.300 0.056 0.000 1.010 119 R CA -0.168 55.991 56.100 0.099 0.000 0.871 119 R CB 0.405 30.787 30.300 0.135 0.000 1.134 119 R HN 0.707 nan 8.270 nan 0.000 0.477 120 I N 3.443 124.008 120.570 -0.008 0.000 2.433 120 I HA 0.583 4.766 4.170 0.022 0.000 0.292 120 I C 0.241 176.069 176.117 -0.482 0.000 1.001 120 I CA -0.818 60.348 61.300 -0.223 0.000 1.119 120 I CB 2.259 40.096 38.000 -0.272 0.000 1.289 120 I HN 0.747 nan 8.210 nan 0.000 0.438 121 G N 3.024 111.405 108.800 -0.698 0.000 2.698 121 G HA2 0.488 4.461 3.960 0.022 0.000 0.293 121 G HA3 0.488 4.461 3.960 0.022 0.000 0.293 121 G C -1.186 173.324 174.900 -0.650 0.000 1.437 121 G CA -0.588 43.714 45.100 -1.329 0.000 0.852 121 G HN 0.546 nan 8.290 nan 0.000 0.499 122 Y N -1.037 118.788 120.300 -0.791 0.000 3.037 122 Y HA -0.211 4.352 4.550 0.022 0.000 0.204 122 Y C 1.101 176.962 175.900 -0.065 0.000 1.275 122 Y CA 0.071 57.897 58.100 -0.457 0.000 1.066 122 Y CB -1.637 36.682 38.460 -0.235 0.000 1.305 122 Y HN 0.431 nan 8.280 nan 0.000 0.499 123 L N 3.079 124.329 121.223 0.045 0.000 2.439 123 L HA 0.219 4.572 4.340 0.022 0.000 0.269 123 L C -1.441 175.613 176.870 0.306 0.000 1.179 123 L CA -1.736 53.201 54.840 0.162 0.000 0.828 123 L CB 0.454 42.583 42.059 0.116 0.000 1.106 123 L HN 0.033 nan 8.230 nan 0.000 0.467 124 P HA 0.150 nan 4.420 nan 0.000 0.278 124 P C 0.300 177.698 177.300 0.164 0.000 1.266 124 P CA -0.066 63.132 63.100 0.163 0.000 0.807 124 P CB 1.085 32.850 31.700 0.109 0.000 1.094 125 G N -0.112 108.756 108.800 0.113 0.000 2.225 125 G HA2 -0.219 3.754 3.960 0.022 0.000 0.264 125 G HA3 -0.219 3.754 3.960 0.022 0.000 0.264 125 G C 1.017 176.002 174.900 0.142 0.000 1.060 125 G CA 0.135 45.308 45.100 0.123 0.000 0.833 125 G HN 0.781 nan 8.290 nan 0.000 0.498 126 G N -0.154 108.739 108.800 0.155 0.000 2.470 126 G HA2 0.216 4.189 3.960 0.022 0.000 0.220 126 G HA3 0.216 4.189 3.960 0.022 0.000 0.220 126 G C 1.719 176.682 174.900 0.105 0.000 1.121 126 G CA 1.864 47.043 45.100 0.132 0.000 0.766 126 G HN 1.634 nan 8.290 nan 0.000 0.553 127 A N -0.303 122.618 122.820 0.168 0.000 2.208 127 A HA 0.292 4.625 4.320 0.022 0.000 0.209 127 A C 1.538 179.171 177.584 0.082 0.000 1.161 127 A CA 0.561 52.683 52.037 0.141 0.000 0.782 127 A CB 0.084 19.277 19.000 0.323 0.000 0.816 127 A HN 0.318 nan 8.150 nan 0.000 0.477 128 K N 0.845 121.283 120.400 0.064 0.000 3.084 128 K HA 0.167 4.500 4.320 0.022 0.000 0.210 128 K C -1.147 175.425 176.600 -0.046 0.000 1.137 128 K CA -0.301 55.994 56.287 0.013 0.000 1.010 128 K CB 0.440 32.956 32.500 0.027 0.000 0.806 128 K HN 0.246 nan 8.250 nan 0.000 0.460 129 D N 0.695 121.065 120.400 -0.051 0.000 2.699 129 D HA -0.130 4.523 4.640 0.022 0.000 0.239 129 D C 0.266 176.489 176.300 -0.128 0.000 1.136 129 D CA 0.892 54.822 54.000 -0.118 0.000 0.668 129 D CB -1.115 39.553 40.800 -0.220 0.000 1.060 129 D HN 0.647 nan 8.370 nan 0.000 0.429 130 G N 1.074 109.901 108.800 0.045 0.000 3.401 130 G HA2 0.115 4.088 3.960 0.022 0.000 0.251 130 G HA3 0.115 4.088 3.960 0.022 0.000 0.251 130 G C 0.388 175.440 174.900 0.252 0.000 0.960 130 G CA -0.346 44.880 45.100 0.210 0.000 1.900 130 G HN 0.116 nan 8.290 nan 0.000 0.645 131 D N 0.776 121.306 120.400 0.217 0.000 2.382 131 D HA 0.076 4.729 4.640 0.022 0.000 0.240 131 D C 1.615 178.132 176.300 0.361 0.000 1.146 131 D CA -0.069 54.072 54.000 0.234 0.000 0.897 131 D CB 1.132 42.021 40.800 0.149 0.000 1.197 131 D HN 0.128 nan 8.370 nan 0.000 0.432 132 M N 0.625 120.326 119.600 0.168 0.000 2.160 132 M HA 0.097 4.590 4.480 0.022 0.000 0.264 132 M C 0.614 176.968 176.300 0.090 0.000 1.073 132 M CA 1.129 56.466 55.300 0.062 0.000 1.142 132 M CB 0.310 32.878 32.600 -0.053 0.000 1.358 132 M HN 0.230 nan 8.290 nan 0.000 0.422 133 I N -0.027 120.621 120.570 0.129 0.000 2.569 133 I HA 0.354 4.537 4.170 0.022 0.000 0.290 133 I C -0.657 175.572 176.117 0.187 0.000 1.088 133 I CA -0.653 60.733 61.300 0.143 0.000 1.047 133 I CB 2.634 40.672 38.000 0.063 0.000 1.237 133 I HN 0.102 nan 8.210 nan 0.000 0.421 134 R N 5.187 125.833 120.500 0.244 0.000 2.575 134 R HA 0.729 5.082 4.340 0.022 0.000 0.293 134 R C -1.948 174.443 176.300 0.152 0.000 0.983 134 R CA -0.491 55.715 56.100 0.176 0.000 0.887 134 R CB 2.179 32.564 30.300 0.143 0.000 1.184 134 R HN 0.411 nan 8.270 nan 0.000 0.445 135 V N 3.919 123.899 119.914 0.111 0.000 2.349 135 V HA 0.303 4.436 4.120 0.022 0.000 0.284 135 V C -0.925 175.218 176.094 0.081 0.000 1.014 135 V CA -0.698 61.661 62.300 0.099 0.000 0.826 135 V CB 1.288 33.166 31.823 0.092 0.000 1.009 135 V HN 0.696 nan 8.190 nan 0.000 0.431 136 D N 3.664 124.110 120.400 0.077 0.000 2.492 136 D HA 0.332 4.985 4.640 0.022 0.000 0.248 136 D C 0.039 176.372 176.300 0.056 0.000 1.101 136 D CA -0.166 53.869 54.000 0.057 0.000 0.840 136 D CB 1.374 42.201 40.800 0.045 0.000 1.209 136 D HN 0.573 nan 8.370 nan 0.000 0.524 137 D N 2.129 122.557 120.400 0.048 0.000 2.708 137 D HA -0.163 4.490 4.640 0.022 0.000 0.236 137 D C -0.890 175.441 176.300 0.052 0.000 1.146 137 D CA 0.849 54.876 54.000 0.044 0.000 0.662 137 D CB -1.046 39.777 40.800 0.038 0.000 1.059 137 D HN 0.158 nan 8.370 nan 0.000 0.428 138 S N 0.760 116.495 115.700 0.059 0.000 2.745 138 S HA 0.403 4.886 4.470 0.022 0.000 0.283 138 S C -2.298 172.342 174.600 0.067 0.000 1.170 138 S CA -0.954 57.286 58.200 0.068 0.000 1.119 138 S CB 3.040 66.289 63.200 0.081 0.000 1.035 138 S HN 0.015 nan 8.310 nan 0.000 0.483 139 P HA 0.324 nan 4.420 nan 0.000 0.279 139 P C -0.565 176.778 177.300 0.072 0.000 1.252 139 P CA -0.401 62.735 63.100 0.060 0.000 0.811 139 P CB 0.316 32.046 31.700 0.050 0.000 1.035 140 N N -1.189 117.555 118.700 0.073 0.000 2.708 140 N HA -0.096 4.657 4.740 0.022 0.000 0.255 140 N C -0.986 174.589 175.510 0.107 0.000 1.046 140 N CA 0.595 53.692 53.050 0.079 0.000 0.715 140 N CB -1.626 36.904 38.487 0.072 0.000 0.895 140 N HN 0.179 nan 8.380 nan 0.000 0.545 141 V N 0.639 120.623 119.914 0.118 0.000 2.555 141 V HA 0.540 4.673 4.120 0.022 0.000 0.302 141 V C -0.131 176.099 176.094 0.227 0.000 1.038 141 V CA -0.761 61.631 62.300 0.153 0.000 0.887 141 V CB 2.164 34.058 31.823 0.118 0.000 0.991 141 V HN 0.389 nan 8.190 nan 0.000 0.434 142 W N 5.347 126.660 121.300 0.021 0.000 2.424 142 W HA 0.687 5.360 4.660 0.021 0.000 0.318 142 W C -1.163 175.359 176.519 0.005 0.000 1.016 142 W CA -1.283 56.067 57.345 0.009 0.000 1.268 142 W CB 1.606 31.081 29.460 0.026 0.000 1.297 142 W HN 0.308 nan 8.180 nan 0.000 0.428 143 V N 6.643 126.609 119.914 0.086 0.000 2.294 143 V HA 0.229 4.362 4.120 0.022 0.000 0.272 143 V C -0.674 175.295 176.094 -0.209 0.000 1.027 143 V CA -0.344 61.908 62.300 -0.079 0.000 0.823 143 V CB 0.912 32.729 31.823 -0.009 0.000 1.030 143 V HN 0.467 nan 8.190 nan 0.000 0.457 144 D N 1.974 122.127 120.400 -0.411 0.000 2.780 144 D HA 0.527 5.180 4.640 0.022 0.000 0.242 144 D C -0.099 176.085 176.300 -0.193 0.000 1.135 144 D CA -0.501 53.240 54.000 -0.431 0.000 0.859 144 D CB 0.999 41.168 40.800 -1.051 0.000 1.530 144 D HN 0.679 nan 8.370 nan 0.000 0.493 145 H N 1.208 120.210 119.070 -0.113 0.000 2.677 145 H HA -0.164 4.405 4.556 0.022 0.000 0.321 145 H C -0.771 174.524 175.328 -0.055 0.000 1.171 145 H CA 0.770 56.784 56.048 -0.056 0.000 1.139 145 H CB -1.118 28.572 29.762 -0.120 0.000 1.515 145 H HN 0.299 nan 8.280 nan 0.000 0.423 146 N N 0.877 119.593 118.700 0.027 0.000 2.381 146 N HA 0.317 5.070 4.740 0.022 0.000 0.294 146 N C -0.365 175.175 175.510 0.050 0.000 1.216 146 N CA -0.777 52.284 53.050 0.019 0.000 0.803 146 N CB 2.075 40.543 38.487 -0.032 0.000 1.372 146 N HN 0.434 nan 8.380 nan 0.000 0.500 147 E N 1.505 121.742 120.200 0.062 0.000 2.155 147 E HA 0.381 4.744 4.350 0.022 0.000 0.264 147 E C -1.349 175.294 176.600 0.072 0.000 0.886 147 E CA -0.430 56.017 56.400 0.078 0.000 0.752 147 E CB 0.697 30.464 29.700 0.112 0.000 1.133 147 E HN 0.386 nan 8.360 nan 0.000 0.414 148 L N 6.322 127.523 121.223 -0.036 0.000 2.319 148 L HA 0.600 4.953 4.340 0.022 0.000 0.281 148 L C -0.773 175.955 176.870 -0.237 0.000 1.005 148 L CA -0.946 53.829 54.840 -0.110 0.000 0.828 148 L CB 0.444 42.428 42.059 -0.125 0.000 1.227 148 L HN 0.477 nan 8.230 nan 0.000 0.415 149 F N 1.668 121.256 119.950 -0.603 0.000 2.662 149 F HA 0.992 5.532 4.527 0.021 0.000 0.312 149 F C -0.418 174.851 175.800 -0.885 0.000 1.113 149 F CA -0.705 56.781 58.000 -0.855 0.000 0.951 149 F CB 1.405 39.645 39.000 -1.267 0.000 1.344 149 F HN 0.512 nan 8.300 nan 0.000 0.462 150 A N 0.697 122.928 122.820 -0.982 0.000 5.519 150 A HA 0.959 5.292 4.320 0.022 0.000 0.158 150 A C -1.737 175.227 177.584 -1.034 0.000 0.860 150 A CA -0.314 50.729 52.037 -1.657 0.000 1.134 150 A CB 0.166 18.193 19.000 -1.621 0.000 2.248 150 A HN 2.036 nan 8.150 nan 0.000 1.056 151 A N 0.346 122.792 122.820 -0.622 0.000 2.356 151 A HA 0.652 4.985 4.320 0.022 0.000 0.310 151 A C -0.594 177.036 177.584 0.078 0.000 1.075 151 A CA -0.184 51.827 52.037 -0.045 0.000 0.746 151 A CB 0.501 19.661 19.000 0.267 0.000 1.221 151 A HN 0.726 nan 8.150 nan 0.000 0.443 152 N N 1.946 120.699 118.700 0.089 0.000 2.895 152 N HA 0.223 4.976 4.740 0.022 0.000 0.277 152 N C -0.594 175.036 175.510 0.199 0.000 1.185 152 N CA 0.130 53.244 53.050 0.107 0.000 1.106 152 N CB -0.097 38.433 38.487 0.071 0.000 1.422 152 N HN 0.801 nan 8.380 nan 0.000 0.521 153 H N 0.052 119.192 119.070 0.116 0.000 3.079 153 H HA 0.268 4.837 4.556 0.021 0.000 0.356 153 H C -1.831 173.555 175.328 0.097 0.000 1.221 153 H CA -0.751 55.360 56.048 0.105 0.000 1.185 153 H CB 1.457 31.296 29.762 0.129 0.000 1.882 153 H HN 0.216 nan 8.280 nan 0.000 0.543 154 E N 3.280 123.091 120.200 -0.648 0.000 2.145 154 E HA 0.376 4.739 4.350 0.022 0.000 0.270 154 E C -0.933 175.329 176.600 -0.562 0.000 0.906 154 E CA -0.509 55.630 56.400 -0.434 0.000 0.761 154 E CB 0.677 30.211 29.700 -0.276 0.000 1.116 154 E HN 0.658 nan 8.360 nan 0.000 0.408 155 c N 3.449 121.914 118.600 -0.225 0.000 2.595 155 c HA 0.309 4.892 4.570 0.022 0.000 0.384 155 c C 0.258 174.275 174.090 -0.123 0.000 1.289 155 c CA -0.683 55.623 56.329 -0.038 0.000 2.372 155 c CB 0.204 42.767 42.510 0.090 0.000 2.593 155 c HN 0.694 nan 8.230 nan 0.000 0.639 156 D N 0.308 120.683 120.400 -0.042 0.000 2.313 156 D HA 0.368 5.021 4.640 0.022 0.000 0.247 156 D C 0.905 177.147 176.300 -0.096 0.000 1.094 156 D CA 1.107 55.065 54.000 -0.070 0.000 0.925 156 D CB 0.892 41.683 40.800 -0.015 0.000 1.188 156 D HN 1.014 nan 8.370 nan 0.000 0.430 157 G N 1.433 110.154 108.800 -0.131 0.000 2.198 157 G HA2 -0.244 3.729 3.960 0.022 0.000 0.260 157 G HA3 -0.244 3.729 3.960 0.022 0.000 0.260 157 G C 0.438 175.127 174.900 -0.353 0.000 1.025 157 G CA 0.829 45.843 45.100 -0.144 0.000 0.769 157 G HN 0.675 nan 8.290 nan 0.000 0.507 158 T N -1.731 112.482 114.554 -0.568 0.000 2.907 158 T HA 0.643 5.006 4.350 0.022 0.000 0.284 158 T C -2.325 171.994 174.700 -0.635 0.000 1.004 158 T CA -1.989 59.465 62.100 -1.077 0.000 1.063 158 T CB 2.446 70.656 68.868 -1.096 0.000 0.992 158 T HN 0.001 nan 8.240 nan 0.000 0.483 159 P HA 0.158 nan 4.420 nan 0.000 0.261 159 P C 0.074 177.235 177.300 -0.232 0.000 1.183 159 P CA 0.745 63.674 63.100 -0.285 0.000 0.761 159 P CB 0.002 31.594 31.700 -0.179 0.000 0.785 160 D N 1.949 122.247 120.400 -0.170 0.000 3.059 160 D HA -0.214 4.439 4.640 0.022 0.000 0.213 160 D C -0.190 176.015 176.300 -0.159 0.000 1.144 160 D CA 1.292 55.209 54.000 -0.140 0.000 0.975 160 D CB -2.408 38.323 40.800 -0.114 0.000 1.125 160 D HN 0.606 nan 8.370 nan 0.000 0.412 161 N N -0.532 118.044 118.700 -0.207 0.000 2.714 161 N HA -0.241 4.512 4.740 0.022 0.000 0.252 161 N C -0.042 175.356 175.510 -0.188 0.000 1.014 161 N CA 1.096 54.019 53.050 -0.211 0.000 0.735 161 N CB -0.393 37.998 38.487 -0.161 0.000 0.924 161 N HN 0.361 nan 8.380 nan 0.000 0.540 162 D N -2.631 117.650 120.400 -0.198 0.000 2.475 162 D HA 0.063 4.716 4.640 0.022 0.000 0.306 162 D C 0.567 176.789 176.300 -0.130 0.000 1.304 162 D CA 0.878 54.792 54.000 -0.143 0.000 0.862 162 D CB 0.255 40.987 40.800 -0.114 0.000 1.306 162 D HN 0.342 nan 8.370 nan 0.000 0.494 163 T N -2.609 111.826 114.554 -0.198 0.000 3.176 163 T HA 0.148 4.511 4.350 0.022 0.000 0.263 163 T C 1.510 176.115 174.700 -0.158 0.000 1.021 163 T CA 0.055 62.064 62.100 -0.152 0.000 0.905 163 T CB 0.251 69.030 68.868 -0.149 0.000 1.057 163 T HN -0.229 nan 8.240 nan 0.000 0.558 164 T N 1.875 116.299 114.554 -0.218 0.000 2.699 164 T HA 0.089 4.451 4.350 0.022 0.000 0.268 164 T C -0.189 174.218 174.700 -0.489 0.000 1.036 164 T CA 1.239 63.171 62.100 -0.279 0.000 1.147 164 T CB -0.292 68.453 68.868 -0.205 0.000 0.862 164 T HN 0.477 nan 8.240 nan 0.000 0.446 165 F N -0.480 119.501 119.950 0.053 0.000 2.619 165 F HA 0.489 5.029 4.527 0.020 0.000 0.308 165 F C 0.077 175.884 175.800 0.011 0.000 1.097 165 F CA -1.454 56.569 58.000 0.038 0.000 0.953 165 F CB 1.627 40.621 39.000 -0.009 0.000 1.287 165 F HN -0.286 nan 8.300 nan 0.000 0.446 166 E N 0.277 120.616 120.200 0.232 0.000 3.466 166 E HA 0.482 4.845 4.350 0.022 0.000 0.265 166 E C -0.384 176.274 176.600 0.096 0.000 1.291 166 E CA -0.168 56.305 56.400 0.122 0.000 1.226 166 E CB 0.982 30.739 29.700 0.096 0.000 1.404 166 E HN 0.567 nan 8.360 nan 0.000 0.697 167 S N -0.514 115.225 115.700 0.066 0.000 2.669 167 S HA 0.396 4.879 4.470 0.022 0.000 0.270 167 S C 0.774 175.397 174.600 0.039 0.000 1.225 167 S CA -0.075 58.155 58.200 0.051 0.000 0.991 167 S CB 1.443 64.676 63.200 0.056 0.000 0.987 167 S HN 0.581 nan 8.310 nan 0.000 0.552 168 A N 0.768 123.606 122.820 0.030 0.000 1.861 168 A HA 0.315 4.648 4.320 0.022 0.000 0.212 168 A C 0.435 178.051 177.584 0.054 0.000 1.199 168 A CA 0.623 52.667 52.037 0.010 0.000 0.613 168 A CB -0.074 18.928 19.000 0.003 0.000 0.846 168 A HN 0.608 nan 8.150 nan 0.000 0.446 169 V N 1.795 121.767 119.914 0.096 0.000 2.454 169 V HA 0.265 4.398 4.120 0.022 0.000 0.267 169 V C -1.862 174.315 176.094 0.139 0.000 0.993 169 V CA -0.956 61.418 62.300 0.123 0.000 0.836 169 V CB 0.957 32.873 31.823 0.156 0.000 1.055 169 V HN 0.278 nan 8.190 nan 0.000 0.452 170 D N 3.713 124.181 120.400 0.113 0.000 2.264 170 D HA 0.599 5.252 4.640 0.022 0.000 0.250 170 D C -0.282 176.080 176.300 0.103 0.000 1.113 170 D CA 0.240 54.301 54.000 0.100 0.000 0.871 170 D CB 1.951 42.789 40.800 0.064 0.000 1.167 170 D HN 0.389 nan 8.370 nan 0.000 0.447 171 I N 2.989 123.627 120.570 0.112 0.000 2.465 171 I HA 0.365 4.548 4.170 0.022 0.000 0.291 171 I C 0.132 176.300 176.117 0.084 0.000 1.014 171 I CA -0.688 60.674 61.300 0.103 0.000 1.093 171 I CB 1.374 39.449 38.000 0.125 0.000 1.267 171 I HN 0.237 nan 8.210 nan 0.000 0.431 172 K N 3.841 124.281 120.400 0.066 0.000 2.548 172 K HA 0.843 5.176 4.320 0.022 0.000 0.282 172 K C 0.011 176.637 176.600 0.044 0.000 1.006 172 K CA -0.671 55.646 56.287 0.051 0.000 0.892 172 K CB 1.754 34.276 32.500 0.036 0.000 1.499 172 K HN 0.718 nan 8.250 nan 0.000 0.433 173 G N 0.466 109.287 108.800 0.035 0.000 2.569 173 G HA2 -0.243 3.729 3.960 0.022 0.000 0.259 173 G HA3 -0.243 3.729 3.960 0.022 0.000 0.259 173 G C 0.395 175.314 174.900 0.031 0.000 1.263 173 G CA 0.115 45.233 45.100 0.030 0.000 0.928 173 G HN 1.252 nan 8.290 nan 0.000 0.572 174 A N -0.314 122.523 122.820 0.029 0.000 2.478 174 A HA 0.527 4.860 4.320 0.022 0.000 0.239 174 A C 1.275 178.879 177.584 0.033 0.000 1.480 174 A CA 1.336 53.389 52.037 0.027 0.000 1.308 174 A CB -0.619 18.395 19.000 0.024 0.000 0.899 174 A HN 1.492 nan 8.150 nan 0.000 0.600 175 S N 1.712 117.436 115.700 0.040 0.000 4.120 175 S HA 0.044 4.527 4.470 0.022 0.000 0.196 175 S C 1.057 175.680 174.600 0.038 0.000 1.447 175 S CA -0.575 57.653 58.200 0.047 0.000 0.939 175 S CB -0.369 62.866 63.200 0.058 0.000 1.496 175 S HN 0.661 nan 8.310 nan 0.000 0.460 176 N N 2.211 120.928 118.700 0.028 0.000 2.137 176 N HA -0.101 4.652 4.740 0.022 0.000 0.190 176 N C 0.855 176.366 175.510 0.001 0.000 1.017 176 N CA 1.187 54.243 53.050 0.010 0.000 0.859 176 N CB -0.127 38.365 38.487 0.009 0.000 1.002 176 N HN 0.636 nan 8.380 nan 0.000 0.428 177 T N -1.606 112.968 114.554 0.035 0.000 2.881 177 T HA 0.666 5.029 4.350 0.022 0.000 0.291 177 T C -0.554 174.191 174.700 0.075 0.000 0.990 177 T CA -0.815 61.323 62.100 0.064 0.000 0.976 177 T CB 1.959 70.887 68.868 0.099 0.000 0.970 177 T HN -0.201 nan 8.240 nan 0.000 0.438 178 V N 2.310 122.271 119.914 0.079 0.000 2.971 178 V HA 0.740 4.873 4.120 0.022 0.000 0.309 178 V C -0.305 175.805 176.094 0.026 0.000 1.130 178 V CA -0.848 61.485 62.300 0.055 0.000 0.964 178 V CB 2.548 34.389 31.823 0.030 0.000 1.029 178 V HN 1.072 nan 8.190 nan 0.000 0.427 179 T N 2.663 117.241 114.554 0.041 0.000 2.841 179 T HA 0.613 4.976 4.350 0.022 0.000 0.285 179 T C -0.754 174.000 174.700 0.090 0.000 0.991 179 T CA -0.433 61.685 62.100 0.030 0.000 0.966 179 T CB 1.678 70.544 68.868 -0.003 0.000 0.962 179 T HN 0.404 nan 8.240 nan 0.000 0.438 180 V N 4.036 123.888 119.914 -0.102 0.000 2.349 180 V HA 0.660 4.793 4.120 0.022 0.000 0.284 180 V C -0.096 175.907 176.094 -0.152 0.000 1.014 180 V CA -0.678 61.566 62.300 -0.095 0.000 0.826 180 V CB 0.975 32.697 31.823 -0.168 0.000 1.009 180 V HN 1.055 nan 8.190 nan 0.000 0.431 181 S N 2.803 118.406 115.700 -0.162 0.000 2.569 181 S HA 0.722 5.205 4.470 0.022 0.000 0.280 181 S C -0.437 174.007 174.600 -0.261 0.000 1.111 181 S CA -0.707 57.256 58.200 -0.394 0.000 0.887 181 S CB 1.196 64.026 63.200 -0.617 0.000 1.095 181 S HN 0.690 nan 8.310 nan 0.000 0.476 182 Y N -0.385 119.682 120.300 -0.388 0.000 3.721 182 Y HA -0.226 4.337 4.550 0.022 0.000 0.218 182 Y C 0.180 175.873 175.900 -0.346 0.000 1.188 182 Y CA 0.661 58.485 58.100 -0.459 0.000 1.607 182 Y CB -2.100 35.713 38.460 -1.079 0.000 1.496 182 Y HN 0.700 nan 8.280 nan 0.000 0.626 183 N N 0.172 118.780 118.700 -0.153 0.000 2.509 183 N HA 0.212 4.965 4.740 0.022 0.000 0.287 183 N C -0.828 174.678 175.510 -0.007 0.000 1.121 183 N CA -0.532 52.472 53.050 -0.077 0.000 0.977 183 N CB 1.033 39.452 38.487 -0.112 0.000 1.167 183 N HN 0.133 nan 8.380 nan 0.000 0.476 184 Y N 2.561 122.812 120.300 -0.082 0.000 2.491 184 Y HA 0.450 5.013 4.550 0.021 0.000 0.334 184 Y C -0.765 175.107 175.900 -0.046 0.000 0.969 184 Y CA -1.204 56.854 58.100 -0.070 0.000 1.241 184 Y CB -0.072 38.393 38.460 0.008 0.000 1.105 184 Y HN 0.367 nan 8.280 nan 0.000 0.503 185 I N 7.947 128.429 120.570 -0.147 0.000 2.330 185 I HA 0.304 4.487 4.170 0.022 0.000 0.289 185 I C -0.972 175.032 176.117 -0.189 0.000 1.001 185 I CA -0.548 60.628 61.300 -0.206 0.000 1.193 185 I CB 0.752 38.685 38.000 -0.112 0.000 1.345 185 I HN 0.664 nan 8.210 nan 0.000 0.461 186 H N 2.560 121.401 119.070 -0.382 0.000 2.894 186 H HA 0.655 5.224 4.556 0.021 0.000 0.367 186 H C 0.223 175.436 175.328 -0.192 0.000 1.144 186 H CA -0.901 54.960 56.048 -0.313 0.000 1.180 186 H CB 1.687 31.136 29.762 -0.521 0.000 1.758 186 H HN 0.722 nan 8.280 nan 0.000 0.541 187 G N 0.911 109.689 108.800 -0.037 0.000 2.272 187 G HA2 -0.166 3.807 3.960 0.022 0.000 0.280 187 G HA3 -0.166 3.807 3.960 0.022 0.000 0.280 187 G C -0.681 174.117 174.900 -0.170 0.000 1.067 187 G CA 0.217 45.270 45.100 -0.078 0.000 0.902 187 G HN 0.671 nan 8.290 nan 0.000 0.500 188 V N 0.223 120.078 119.914 -0.098 0.000 2.531 188 V HA 0.429 4.562 4.120 0.022 0.000 0.301 188 V C 1.316 177.405 176.094 -0.008 0.000 1.034 188 V CA -0.093 62.151 62.300 -0.093 0.000 0.865 188 V CB 1.702 33.471 31.823 -0.091 0.000 0.995 188 V HN 0.390 nan 8.190 nan 0.000 0.424 189 K N 3.276 123.687 120.400 0.019 0.000 2.007 189 K HA 0.078 4.410 4.320 0.022 0.000 0.206 189 K C 0.341 176.958 176.600 0.028 0.000 1.047 189 K CA 1.096 57.403 56.287 0.035 0.000 0.937 189 K CB 0.208 32.738 32.500 0.050 0.000 0.718 189 K HN 0.528 nan 8.250 nan 0.000 0.438 190 K N 1.132 121.552 120.400 0.033 0.000 2.414 190 K HA 0.159 4.492 4.320 0.022 0.000 0.251 190 K C 0.534 177.159 176.600 0.042 0.000 1.037 190 K CA -0.431 55.876 56.287 0.034 0.000 0.980 190 K CB 2.107 34.626 32.500 0.032 0.000 1.280 190 K HN -0.129 nan 8.250 nan 0.000 0.451 191 V N 1.265 121.210 119.914 0.050 0.000 2.261 191 V HA -0.068 4.064 4.120 0.022 0.000 0.246 191 V C 0.988 177.139 176.094 0.095 0.000 1.047 191 V CA 1.541 63.889 62.300 0.080 0.000 1.015 191 V CB -0.263 31.629 31.823 0.116 0.000 0.642 191 V HN 0.940 nan 8.190 nan 0.000 0.446 192 G N -0.613 108.242 108.800 0.090 0.000 2.498 192 G HA2 0.496 4.469 3.960 0.022 0.000 0.301 192 G HA3 0.496 4.469 3.960 0.022 0.000 0.301 192 G C -1.530 173.434 174.900 0.106 0.000 1.577 192 G CA -0.659 44.508 45.100 0.112 0.000 0.868 192 G HN 0.306 nan 8.290 nan 0.000 0.599 193 L N -0.430 120.854 121.223 0.103 0.000 2.431 193 L HA 0.946 5.299 4.340 0.022 0.000 0.260 193 L C -0.095 176.856 176.870 0.134 0.000 1.098 193 L CA -1.042 53.858 54.840 0.100 0.000 0.800 193 L CB 1.430 43.534 42.059 0.075 0.000 1.210 193 L HN 0.385 nan 8.230 nan 0.000 0.465 194 D N 0.213 120.692 120.400 0.132 0.000 2.468 194 D HA 0.546 5.199 4.640 0.022 0.000 0.272 194 D C -0.312 176.054 176.300 0.110 0.000 1.221 194 D CA 0.415 54.507 54.000 0.153 0.000 0.860 194 D CB 0.383 41.308 40.800 0.208 0.000 1.190 194 D HN 1.127 nan 8.370 nan 0.000 0.509 195 G N 0.919 109.771 108.800 0.087 0.000 3.187 195 G HA2 0.016 3.989 3.960 0.022 0.000 0.682 195 G HA3 0.016 3.989 3.960 0.022 0.000 0.682 195 G C 0.668 175.601 174.900 0.055 0.000 1.266 195 G CA -0.118 45.021 45.100 0.065 0.000 0.902 195 G HN 0.490 nan 8.290 nan 0.000 0.589 196 S N -0.512 115.212 115.700 0.040 0.000 2.527 196 S HA 0.536 5.019 4.470 0.022 0.000 0.222 196 S C 1.243 175.858 174.600 0.024 0.000 0.985 196 S CA 1.371 59.588 58.200 0.029 0.000 0.921 196 S CB 0.073 63.283 63.200 0.016 0.000 0.772 196 S HN 2.363 nan 8.310 nan 0.000 0.529 197 S N -0.575 115.141 115.700 0.027 0.000 2.672 197 S HA 0.517 5.000 4.470 0.022 0.000 0.271 197 S C 0.432 175.047 174.600 0.025 0.000 1.171 197 S CA -0.195 58.018 58.200 0.022 0.000 0.817 197 S CB 0.733 63.941 63.200 0.012 0.000 1.150 197 S HN -0.032 nan 8.310 nan 0.000 0.478 198 S N 1.191 116.903 115.700 0.020 0.000 2.419 198 S HA -0.062 4.421 4.470 0.022 0.000 0.233 198 S C 1.839 176.446 174.600 0.011 0.000 1.016 198 S CA 1.537 59.747 58.200 0.017 0.000 0.974 198 S CB -0.595 62.610 63.200 0.009 0.000 0.786 198 S HN 0.935 nan 8.310 nan 0.000 0.492 199 S N 0.614 116.320 115.700 0.009 0.000 2.503 199 S HA 0.075 4.558 4.470 0.022 0.000 0.217 199 S C 0.640 175.247 174.600 0.011 0.000 0.999 199 S CA 0.082 58.285 58.200 0.006 0.000 0.914 199 S CB -0.188 63.014 63.200 0.003 0.000 0.782 199 S HN 0.279 nan 8.310 nan 0.000 0.520 200 D N 3.634 124.044 120.400 0.016 0.000 2.845 200 D HA 0.189 4.842 4.640 0.022 0.000 0.235 200 D C 0.220 176.536 176.300 0.027 0.000 1.158 200 D CA 0.012 54.025 54.000 0.021 0.000 0.990 200 D CB -0.294 40.521 40.800 0.024 0.000 1.094 200 D HN 0.515 nan 8.370 nan 0.000 0.486 201 T N -1.960 112.607 114.554 0.022 0.000 2.927 201 T HA 0.788 5.151 4.350 0.022 0.000 0.281 201 T C 0.777 175.489 174.700 0.020 0.000 0.998 201 T CA -0.061 62.054 62.100 0.025 0.000 1.019 201 T CB 1.974 70.852 68.868 0.017 0.000 1.061 201 T HN 0.345 nan 8.240 nan 0.000 0.518 202 G N 0.693 109.507 108.800 0.023 0.000 2.342 202 G HA2 0.300 4.273 3.960 0.022 0.000 0.220 202 G HA3 0.300 4.273 3.960 0.022 0.000 0.220 202 G C -0.897 174.011 174.900 0.013 0.000 1.243 202 G CA -0.468 44.637 45.100 0.009 0.000 1.083 202 G HN 1.088 nan 8.290 nan 0.000 0.500 203 R N -1.620 118.873 120.500 -0.011 0.000 1.344 203 R HA -0.128 4.225 4.340 0.022 0.000 0.438 203 R C -0.792 175.459 176.300 -0.081 0.000 1.330 203 R CA 0.763 56.849 56.100 -0.024 0.000 1.237 203 R CB -1.060 29.253 30.300 0.022 0.000 3.375 203 R HN 0.862 nan 8.270 nan 0.000 0.516 204 N N 1.088 119.685 118.700 -0.172 0.000 2.531 204 N HA 0.496 5.249 4.740 0.022 0.000 0.268 204 N C -1.014 174.362 175.510 -0.223 0.000 1.023 204 N CA -0.525 52.244 53.050 -0.468 0.000 0.896 204 N CB 1.282 39.157 38.487 -1.020 0.000 1.233 204 N HN 0.223 nan 8.380 nan 0.000 0.512 205 I N 1.113 121.727 120.570 0.073 0.000 2.569 205 I HA 0.395 4.578 4.170 0.022 0.000 0.296 205 I C -0.291 176.055 176.117 0.381 0.000 1.028 205 I CA -0.607 60.810 61.300 0.195 0.000 1.082 205 I CB 2.303 40.363 38.000 0.100 0.000 1.264 205 I HN 0.268 nan 8.210 nan 0.000 0.429 206 T N 4.329 118.998 114.554 0.192 0.000 2.792 206 T HA 0.509 4.872 4.350 0.022 0.000 0.280 206 T C -1.127 173.505 174.700 -0.114 0.000 0.990 206 T CA -0.449 61.754 62.100 0.172 0.000 0.960 206 T CB 0.633 69.545 68.868 0.074 0.000 0.939 206 T HN 0.176 nan 8.240 nan 0.000 0.439 207 Y N 3.394 123.755 120.300 0.101 0.000 2.345 207 Y HA 0.475 5.039 4.550 0.023 0.000 0.331 207 Y C 0.461 176.282 175.900 -0.132 0.000 0.959 207 Y CA -0.998 57.121 58.100 0.033 0.000 1.204 207 Y CB 0.729 39.273 38.460 0.139 0.000 1.135 207 Y HN 0.813 nan 8.280 nan 0.000 0.477 208 H N -1.542 117.365 119.070 -0.272 0.000 2.806 208 H HA 0.515 5.084 4.556 0.021 0.000 0.367 208 H C -0.621 174.408 175.328 -0.500 0.000 1.136 208 H CA -1.619 54.040 56.048 -0.649 0.000 1.178 208 H CB 0.921 29.912 29.762 -1.286 0.000 1.718 208 H HN 0.666 nan 8.280 nan 0.000 0.540 209 H N -0.512 118.246 119.070 -0.521 0.000 2.861 209 H HA -0.198 4.371 4.556 0.022 0.000 0.289 209 H C -0.598 174.379 175.328 -0.585 0.000 1.176 209 H CA 0.957 56.602 56.048 -0.672 0.000 1.146 209 H CB -1.559 27.395 29.762 -1.347 0.000 1.330 209 H HN 0.731 nan 8.280 nan 0.000 0.379 210 N N 0.579 119.059 118.700 -0.367 0.000 2.524 210 N HA 0.179 4.932 4.740 0.022 0.000 0.283 210 N C -0.502 174.802 175.510 -0.342 0.000 1.142 210 N CA -0.340 52.471 53.050 -0.399 0.000 0.984 210 N CB 1.137 39.280 38.487 -0.574 0.000 1.155 210 N HN 0.161 nan 8.380 nan 0.000 0.467 211 Y N 2.707 122.763 120.300 -0.406 0.000 2.356 211 Y HA 0.330 4.893 4.550 0.020 0.000 0.334 211 Y C -1.429 174.382 175.900 -0.148 0.000 0.958 211 Y CA -1.466 56.506 58.100 -0.214 0.000 1.196 211 Y CB -0.217 38.168 38.460 -0.125 0.000 1.137 211 Y HN 0.363 nan 8.280 nan 0.000 0.485 212 Y N 4.670 125.058 120.300 0.146 0.000 2.341 212 Y HA 0.405 4.968 4.550 0.023 0.000 0.337 212 Y C 0.061 175.980 175.900 0.032 0.000 1.014 212 Y CA -0.635 57.490 58.100 0.042 0.000 1.111 212 Y CB 1.463 39.974 38.460 0.084 0.000 1.194 212 Y HN 0.631 nan 8.280 nan 0.000 0.462 213 N N 2.466 121.221 118.700 0.091 0.000 2.454 213 N HA 0.243 4.996 4.740 0.022 0.000 0.291 213 N C -1.739 173.822 175.510 0.086 0.000 1.079 213 N CA -0.484 52.608 53.050 0.070 0.000 0.893 213 N CB 1.045 39.478 38.487 -0.091 0.000 1.512 213 N HN 0.605 nan 8.380 nan 0.000 0.497 214 D N 1.820 122.282 120.400 0.103 0.000 2.990 214 D HA -0.145 4.508 4.640 0.022 0.000 0.245 214 D C -1.317 175.025 176.300 0.071 0.000 1.120 214 D CA 1.234 55.284 54.000 0.082 0.000 0.838 214 D CB -0.960 39.885 40.800 0.075 0.000 1.000 214 D HN 0.396 nan 8.370 nan 0.000 0.420 215 V N -0.568 119.393 119.914 0.078 0.000 2.823 215 V HA 0.661 4.794 4.120 0.022 0.000 0.312 215 V C 1.016 177.135 176.094 0.042 0.000 1.072 215 V CA -0.455 61.883 62.300 0.064 0.000 0.937 215 V CB 1.970 33.854 31.823 0.101 0.000 1.013 215 V HN 0.135 nan 8.190 nan 0.000 0.430 216 N N 2.068 120.786 118.700 0.029 0.000 2.278 216 N HA 0.497 5.250 4.740 0.022 0.000 0.181 216 N C 0.319 175.832 175.510 0.006 0.000 1.023 216 N CA 1.243 54.303 53.050 0.017 0.000 0.862 216 N CB 0.414 38.910 38.487 0.016 0.000 1.003 216 N HN 1.271 nan 8.380 nan 0.000 0.431 217 A N -1.259 121.567 122.820 0.010 0.000 2.536 217 A HA 0.677 5.010 4.320 0.022 0.000 0.293 217 A C -1.168 176.419 177.584 0.004 0.000 1.119 217 A CA -0.670 51.370 52.037 0.006 0.000 0.654 217 A CB 0.692 19.718 19.000 0.043 0.000 1.291 217 A HN 0.249 nan 8.150 nan 0.000 0.439 218 R N -1.404 119.097 120.500 0.002 0.000 2.958 218 R HA -0.132 4.221 4.340 0.022 0.000 0.277 218 R C -1.265 175.006 176.300 -0.048 0.000 0.940 218 R CA 0.316 56.417 56.100 0.002 0.000 0.664 218 R CB -1.918 28.404 30.300 0.037 0.000 1.551 218 R HN 0.433 nan 8.270 nan 0.000 0.455 219 L N 0.969 122.115 121.223 -0.128 0.000 3.141 219 L HA 0.301 4.654 4.340 0.022 0.000 0.263 219 L C -1.579 175.084 176.870 -0.345 0.000 1.312 219 L CA -1.024 53.664 54.840 -0.253 0.000 1.012 219 L CB 0.368 42.215 42.059 -0.355 0.000 1.408 219 L HN 0.274 nan 8.230 nan 0.000 0.559 220 P HA 0.229 nan 4.420 nan 0.000 0.307 220 P C -0.676 176.612 177.300 -0.021 0.000 1.307 220 P CA -0.816 62.215 63.100 -0.115 0.000 0.814 220 P CB 1.992 33.671 31.700 -0.035 0.000 1.311 221 L N 0.759 122.006 121.223 0.040 0.000 2.282 221 L HA 0.277 4.630 4.340 0.022 0.000 0.287 221 L C 0.318 177.243 176.870 0.091 0.000 1.075 221 L CA -0.411 54.471 54.840 0.071 0.000 0.839 221 L CB -0.067 42.045 42.059 0.089 0.000 1.219 221 L HN 0.364 nan 8.230 nan 0.000 0.434 222 Q N 5.153 125.013 119.800 0.101 0.000 2.256 222 Q HA 0.327 4.680 4.340 0.022 0.000 0.254 222 Q C -0.906 175.162 176.000 0.114 0.000 0.916 222 Q CA -0.675 55.203 55.803 0.125 0.000 0.932 222 Q CB 1.127 29.956 28.738 0.150 0.000 1.207 222 Q HN 0.624 nan 8.270 nan 0.000 0.426 223 R N 2.849 123.410 120.500 0.102 0.000 2.312 223 R HA 0.443 4.796 4.340 0.022 0.000 0.310 223 R C -0.040 176.303 176.300 0.072 0.000 1.064 223 R CA 0.678 56.826 56.100 0.080 0.000 0.983 223 R CB 1.273 31.613 30.300 0.065 0.000 1.139 223 R HN 1.022 nan 8.270 nan 0.000 0.536 224 G N 1.764 110.606 108.800 0.070 0.000 2.645 224 G HA2 0.020 3.993 3.960 0.022 0.000 0.246 224 G HA3 0.020 3.993 3.960 0.022 0.000 0.246 224 G C 0.432 175.373 174.900 0.068 0.000 1.322 224 G CA -0.393 44.740 45.100 0.055 0.000 0.898 224 G HN 1.096 nan 8.290 nan 0.000 0.573 225 G N -2.071 106.752 108.800 0.038 0.000 2.645 225 G HA2 0.165 4.138 3.960 0.022 0.000 0.246 225 G HA3 0.165 4.138 3.960 0.022 0.000 0.246 225 G C -0.089 174.846 174.900 0.059 0.000 1.322 225 G CA 0.286 45.402 45.100 0.027 0.000 0.898 225 G HN 1.682 nan 8.290 nan 0.000 0.573 226 L N -0.900 120.360 121.223 0.061 0.000 2.365 226 L HA 0.725 5.078 4.340 0.022 0.000 0.273 226 L C -0.107 176.982 176.870 0.365 0.000 1.000 226 L CA -1.148 53.812 54.840 0.201 0.000 0.819 226 L CB 2.167 44.242 42.059 0.026 0.000 1.284 226 L HN 0.508 nan 8.230 nan 0.000 0.418 227 V N 1.423 121.674 119.914 0.562 0.000 2.577 227 V HA 0.316 4.449 4.120 0.022 0.000 0.303 227 V C -0.908 175.522 176.094 0.560 0.000 1.042 227 V CA -0.498 62.128 62.300 0.544 0.000 0.872 227 V CB 2.049 34.134 31.823 0.436 0.000 0.998 227 V HN 0.722 nan 8.190 nan 0.000 0.423 228 H N 4.116 123.470 119.070 0.473 0.000 2.595 228 H HA 0.747 5.316 4.556 0.021 0.000 0.313 228 H C -0.396 175.128 175.328 0.327 0.000 1.023 228 H CA -0.575 55.626 56.048 0.254 0.000 1.218 228 H CB 1.384 31.317 29.762 0.285 0.000 1.403 228 H HN 0.790 nan 8.280 nan 0.000 0.477 229 A N 6.110 129.150 122.820 0.367 0.000 2.285 229 A HA 0.386 4.719 4.320 0.022 0.000 0.310 229 A C -1.599 176.115 177.584 0.216 0.000 1.266 229 A CA -0.629 51.565 52.037 0.262 0.000 0.832 229 A CB -0.111 19.075 19.000 0.310 0.000 1.163 229 A HN 0.740 nan 8.150 nan 0.000 0.499 230 Y N -0.120 120.122 120.300 -0.097 0.000 2.512 230 Y HA 0.590 5.153 4.550 0.021 0.000 0.348 230 Y C 0.134 175.914 175.900 -0.201 0.000 0.990 230 Y CA -1.206 56.831 58.100 -0.105 0.000 1.033 230 Y CB 1.026 39.390 38.460 -0.160 0.000 1.259 230 Y HN 0.773 nan 8.280 nan 0.000 0.461 231 N N 1.477 120.135 118.700 -0.071 0.000 2.725 231 N HA -0.255 4.498 4.740 0.022 0.000 0.249 231 N C -1.221 174.046 175.510 -0.404 0.000 1.103 231 N CA 0.547 53.404 53.050 -0.321 0.000 0.707 231 N CB -0.634 37.396 38.487 -0.762 0.000 1.043 231 N HN 0.697 nan 8.380 nan 0.000 0.553 232 N N 0.878 119.395 118.700 -0.305 0.000 2.492 232 N HA 0.411 5.164 4.740 0.022 0.000 0.289 232 N C -0.586 174.665 175.510 -0.432 0.000 1.133 232 N CA -0.368 52.433 53.050 -0.414 0.000 0.961 232 N CB 1.786 39.935 38.487 -0.564 0.000 1.186 232 N HN 0.084 nan 8.380 nan 0.000 0.493 233 L N 2.583 123.600 121.223 -0.344 0.000 2.294 233 L HA 0.385 4.738 4.340 0.022 0.000 0.283 233 L C -1.611 175.239 176.870 -0.034 0.000 1.015 233 L CA -0.578 54.169 54.840 -0.154 0.000 0.831 233 L CB 0.000 41.946 42.059 -0.189 0.000 1.217 233 L HN 0.358 nan 8.230 nan 0.000 0.420 234 Y N 3.344 123.700 120.300 0.093 0.000 2.417 234 Y HA 0.623 5.187 4.550 0.023 0.000 0.336 234 Y C 0.538 176.553 175.900 0.191 0.000 0.961 234 Y CA -0.570 57.598 58.100 0.114 0.000 1.215 234 Y CB 1.437 39.824 38.460 -0.122 0.000 1.120 234 Y HN 0.649 nan 8.280 nan 0.000 0.499 235 T N 0.133 114.910 114.554 0.372 0.000 2.893 235 T HA 0.390 4.753 4.350 0.022 0.000 0.293 235 T C -0.438 174.395 174.700 0.222 0.000 1.027 235 T CA -1.143 61.136 62.100 0.299 0.000 0.988 235 T CB 1.293 70.348 68.868 0.312 0.000 1.043 235 T HN 0.628 nan 8.240 nan 0.000 0.461 236 N N 1.130 119.929 118.700 0.164 0.000 2.708 236 N HA -0.125 4.628 4.740 0.022 0.000 0.255 236 N C -0.813 174.751 175.510 0.090 0.000 1.046 236 N CA 0.397 53.514 53.050 0.111 0.000 0.715 236 N CB -1.095 37.458 38.487 0.110 0.000 0.895 236 N HN 0.781 nan 8.380 nan 0.000 0.545 237 I N 1.009 121.617 120.570 0.064 0.000 2.297 237 I HA 0.069 4.252 4.170 0.022 0.000 0.291 237 I C 1.838 177.946 176.117 -0.015 0.000 1.033 237 I CA -0.262 61.053 61.300 0.025 0.000 1.253 237 I CB 1.129 39.127 38.000 -0.002 0.000 1.396 237 I HN 0.183 nan 8.210 nan 0.000 0.476 238 T N 0.621 115.173 114.554 -0.003 0.000 3.100 238 T HA 0.157 4.520 4.350 0.022 0.000 0.253 238 T C 1.177 175.861 174.700 -0.027 0.000 1.118 238 T CA 0.552 62.645 62.100 -0.012 0.000 1.058 238 T CB 0.381 69.256 68.868 0.011 0.000 0.953 238 T HN 0.718 nan 8.240 nan 0.000 0.515 239 G N 0.986 109.766 108.800 -0.033 0.000 2.619 239 G HA2 0.501 4.474 3.960 0.022 0.000 0.201 239 G HA3 0.501 4.474 3.960 0.022 0.000 0.201 239 G C 0.119 174.988 174.900 -0.053 0.000 1.188 239 G CA 0.321 45.406 45.100 -0.025 0.000 0.663 239 G HN 0.917 nan 8.290 nan 0.000 0.757 240 S N -1.603 114.060 115.700 -0.061 0.000 2.578 240 S HA 0.672 5.155 4.470 0.022 0.000 0.272 240 S C 0.131 174.660 174.600 -0.118 0.000 1.145 240 S CA 0.169 58.306 58.200 -0.105 0.000 0.835 240 S CB 1.276 64.434 63.200 -0.070 0.000 1.104 240 S HN 0.918 nan 8.310 nan 0.000 0.458 241 G N 0.319 109.015 108.800 -0.174 0.000 3.223 241 G HA2 0.509 4.482 3.960 0.022 0.000 0.198 241 G HA3 0.509 4.482 3.960 0.022 0.000 0.198 241 G C -0.649 174.140 174.900 -0.186 0.000 1.980 241 G CA -0.773 44.203 45.100 -0.207 0.000 0.828 241 G HN 0.660 nan 8.290 nan 0.000 0.680 242 L N 1.964 123.054 121.223 -0.221 0.000 2.433 242 L HA 0.277 4.630 4.340 0.022 0.000 0.275 242 L C -0.159 176.649 176.870 -0.103 0.000 1.128 242 L CA -0.213 54.534 54.840 -0.156 0.000 0.875 242 L CB 0.600 42.568 42.059 -0.151 0.000 1.171 242 L HN 0.258 nan 8.230 nan 0.000 0.463 243 N N 3.177 121.858 118.700 -0.033 0.000 2.558 243 N HA 0.246 4.999 4.740 0.022 0.000 0.242 243 N C -1.176 174.391 175.510 0.095 0.000 0.979 243 N CA -0.387 52.673 53.050 0.017 0.000 0.931 243 N CB 1.196 39.690 38.487 0.013 0.000 1.122 243 N HN 0.203 nan 8.380 nan 0.000 0.508 244 V N 5.130 125.150 119.914 0.176 0.000 2.353 244 V HA 0.441 4.574 4.120 0.022 0.000 0.264 244 V C 0.737 176.959 176.094 0.214 0.000 1.049 244 V CA -0.402 62.034 62.300 0.226 0.000 0.896 244 V CB -0.034 31.995 31.823 0.344 0.000 1.025 244 V HN 0.481 nan 8.190 nan 0.000 0.475 245 R N 2.775 123.368 120.500 0.156 0.000 2.960 245 R HA 0.545 4.898 4.340 0.022 0.000 0.249 245 R C -0.469 175.880 176.300 0.083 0.000 1.192 245 R CA -1.040 55.136 56.100 0.125 0.000 1.035 245 R CB 0.611 30.977 30.300 0.110 0.000 1.234 245 R HN 0.407 nan 8.270 nan 0.000 0.493 246 Q N 1.747 121.571 119.800 0.039 0.000 2.435 246 Q HA -0.249 4.104 4.340 0.022 0.000 0.312 246 Q C -0.777 175.230 176.000 0.012 0.000 1.333 246 Q CA 0.741 56.550 55.803 0.010 0.000 0.883 246 Q CB -1.784 26.966 28.738 0.020 0.000 1.170 246 Q HN 0.857 nan 8.270 nan 0.000 0.443 247 N N -2.845 115.862 118.700 0.011 0.000 2.747 247 N HA -0.181 4.572 4.740 0.022 0.000 0.249 247 N C 0.507 176.038 175.510 0.034 0.000 1.107 247 N CA 1.327 54.383 53.050 0.011 0.000 0.707 247 N CB -1.239 37.239 38.487 -0.015 0.000 1.054 247 N HN 0.615 nan 8.380 nan 0.000 0.555 248 G N -0.120 108.723 108.800 0.071 0.000 2.539 248 G HA2 0.390 4.363 3.960 0.022 0.000 0.258 248 G HA3 0.390 4.363 3.960 0.022 0.000 0.258 248 G C -0.072 174.908 174.900 0.132 0.000 1.202 248 G CA -0.232 44.930 45.100 0.102 0.000 0.851 248 G HN 0.221 nan 8.290 nan 0.000 0.556 249 Q N -0.688 119.218 119.800 0.176 0.000 2.340 249 Q HA 0.596 4.949 4.340 0.022 0.000 0.268 249 Q C -0.531 175.753 176.000 0.474 0.000 1.031 249 Q CA -0.667 55.297 55.803 0.267 0.000 0.804 249 Q CB 2.385 31.232 28.738 0.181 0.000 1.286 249 Q HN 0.702 nan 8.270 nan 0.000 0.448 250 A N 2.235 125.321 122.820 0.443 0.000 2.386 250 A HA 0.685 5.018 4.320 0.022 0.000 0.311 250 A C -1.716 175.913 177.584 0.074 0.000 1.068 250 A CA -0.580 51.659 52.037 0.337 0.000 0.743 250 A CB 1.214 20.386 19.000 0.287 0.000 1.258 250 A HN 0.549 nan 8.150 nan 0.000 0.429 251 L N 3.200 124.216 121.223 -0.344 0.000 2.295 251 L HA 0.628 4.981 4.340 0.022 0.000 0.281 251 L C -1.169 175.687 176.870 -0.024 0.000 1.018 251 L CA -0.223 54.334 54.840 -0.472 0.000 0.841 251 L CB 0.426 41.706 42.059 -1.298 0.000 1.218 251 L HN 0.539 nan 8.230 nan 0.000 0.424 252 I N 5.816 126.429 120.570 0.072 0.000 2.347 252 I HA 0.330 4.513 4.170 0.022 0.000 0.283 252 I C -0.248 176.004 176.117 0.225 0.000 1.058 252 I CA -0.253 61.158 61.300 0.186 0.000 1.202 252 I CB 0.586 38.671 38.000 0.142 0.000 1.386 252 I HN 0.648 nan 8.210 nan 0.000 0.475 253 E N 4.888 125.253 120.200 0.274 0.000 2.266 253 E HA 0.446 4.809 4.350 0.022 0.000 0.268 253 E C -0.533 176.231 176.600 0.273 0.000 0.879 253 E CA -0.917 55.642 56.400 0.264 0.000 0.762 253 E CB 1.257 31.098 29.700 0.235 0.000 1.199 253 E HN 0.382 nan 8.360 nan 0.000 0.422 254 N N 1.559 120.401 118.700 0.237 0.000 2.727 254 N HA -0.167 4.585 4.740 0.022 0.000 0.249 254 N C -1.369 174.242 175.510 0.169 0.000 1.048 254 N CA 0.897 54.066 53.050 0.198 0.000 0.714 254 N CB -1.356 37.238 38.487 0.179 0.000 0.959 254 N HN 0.591 nan 8.380 nan 0.000 0.544 255 N N -0.524 118.289 118.700 0.188 0.000 2.483 255 N HA 0.412 5.165 4.740 0.022 0.000 0.285 255 N C -0.668 174.894 175.510 0.087 0.000 1.210 255 N CA -0.323 52.773 53.050 0.077 0.000 0.931 255 N CB 1.244 39.747 38.487 0.027 0.000 1.220 255 N HN 0.227 nan 8.380 nan 0.000 0.542 256 W N 2.253 123.429 121.300 -0.207 0.000 2.475 256 W HA 0.438 5.112 4.660 0.023 0.000 0.320 256 W C -1.903 174.499 176.519 -0.195 0.000 1.022 256 W CA -0.619 56.628 57.345 -0.164 0.000 1.240 256 W CB 0.269 29.643 29.460 -0.144 0.000 1.328 256 W HN 0.365 nan 8.180 nan 0.000 0.439 257 F N 4.082 123.910 119.950 -0.203 0.000 2.443 257 F HA 0.412 4.953 4.527 0.023 0.000 0.335 257 F C 0.215 175.895 175.800 -0.200 0.000 1.104 257 F CA -0.513 57.444 58.000 -0.072 0.000 1.013 257 F CB 1.825 40.725 39.000 -0.166 0.000 1.136 257 F HN 0.287 nan 8.300 nan 0.000 0.470 258 E N 2.217 122.561 120.200 0.239 0.000 2.354 258 E HA 0.256 4.619 4.350 0.022 0.000 0.283 258 E C -1.296 175.420 176.600 0.193 0.000 0.938 258 E CA -0.857 55.686 56.400 0.239 0.000 0.777 258 E CB 1.174 31.138 29.700 0.439 0.000 1.222 258 E HN 0.571 nan 8.360 nan 0.000 0.423 259 K N 0.541 121.020 120.400 0.132 0.000 3.451 259 K HA -0.197 4.136 4.320 0.022 0.000 0.273 259 K C -1.235 175.381 176.600 0.028 0.000 0.944 259 K CA 0.863 57.192 56.287 0.071 0.000 0.734 259 K CB -1.497 31.063 32.500 0.100 0.000 1.437 259 K HN 0.410 nan 8.250 nan 0.000 0.454 260 A N 1.415 124.205 122.820 -0.051 0.000 2.393 260 A HA 0.736 5.069 4.320 0.022 0.000 0.306 260 A C -0.207 177.199 177.584 -0.296 0.000 1.050 260 A CA -0.808 51.157 52.037 -0.119 0.000 0.724 260 A CB 1.086 20.047 19.000 -0.066 0.000 1.248 260 A HN 0.321 nan 8.150 nan 0.000 0.424 261 I N 1.569 121.971 120.570 -0.279 0.000 2.336 261 I HA 0.218 4.401 4.170 0.022 0.000 0.292 261 I C -0.139 175.711 176.117 -0.445 0.000 0.991 261 I CA -0.469 60.609 61.300 -0.370 0.000 1.227 261 I CB 1.070 38.943 38.000 -0.213 0.000 1.366 261 I HN 0.914 nan 8.210 nan 0.000 0.466 262 N N 5.001 123.269 118.700 -0.721 0.000 2.696 262 N HA -0.155 4.598 4.740 0.022 0.000 0.256 262 N C -2.250 172.962 175.510 -0.498 0.000 1.031 262 N CA -0.251 52.439 53.050 -0.600 0.000 0.730 262 N CB -0.777 37.592 38.487 -0.197 0.000 0.894 262 N HN 0.484 nan 8.380 nan 0.000 0.544 263 P HA -0.118 nan 4.420 nan 0.000 0.216 263 P C 0.016 177.078 177.300 -0.397 0.000 1.150 263 P CA 1.139 63.957 63.100 -0.471 0.000 0.837 263 P CB 0.460 31.778 31.700 -0.637 0.000 0.786 264 V N -1.461 118.251 119.914 -0.336 0.000 2.482 264 V HA 0.533 4.666 4.120 0.022 0.000 0.295 264 V C -0.127 175.706 176.094 -0.435 0.000 1.026 264 V CA -0.290 61.696 62.300 -0.523 0.000 0.856 264 V CB 1.708 32.957 31.823 -0.956 0.000 1.001 264 V HN -0.024 nan 8.190 nan 0.000 0.424 265 T N 2.380 116.738 114.554 -0.326 0.000 2.762 265 T HA 0.623 4.986 4.350 0.022 0.000 0.301 265 T C -1.501 173.286 174.700 0.146 0.000 1.299 265 T CA -0.296 61.775 62.100 -0.048 0.000 1.005 265 T CB 2.132 71.012 68.868 0.021 0.000 1.377 265 T HN 0.653 nan 8.240 nan 0.000 0.504 266 S N 0.981 116.830 115.700 0.249 0.000 2.721 266 S HA 0.647 5.130 4.470 0.022 0.000 0.264 266 S C -0.820 173.908 174.600 0.213 0.000 1.161 266 S CA -0.747 57.621 58.200 0.280 0.000 1.113 266 S CB -0.085 63.362 63.200 0.413 0.000 1.079 266 S HN 0.864 nan 8.310 nan 0.000 0.479 267 R N 2.348 122.859 120.500 0.018 0.000 2.781 267 R HA 0.634 4.987 4.340 0.022 0.000 0.269 267 R C -0.845 175.366 176.300 -0.148 0.000 1.025 267 R CA -0.864 55.174 56.100 -0.102 0.000 0.914 267 R CB 0.284 30.311 30.300 -0.457 0.000 1.236 267 R HN 0.366 nan 8.270 nan 0.000 0.465 268 Y N -2.121 118.270 120.300 0.153 0.000 4.866 268 Y HA -0.227 4.335 4.550 0.019 0.000 0.282 268 Y C 0.222 176.170 175.900 0.080 0.000 0.899 268 Y CA 1.072 59.228 58.100 0.094 0.000 1.720 268 Y CB -2.009 36.487 38.460 0.061 0.000 1.107 268 Y HN 0.800 nan 8.280 nan 0.000 0.460 269 D N -0.936 119.593 120.400 0.214 0.000 2.431 269 D HA 0.369 5.022 4.640 0.022 0.000 0.227 269 D C 2.182 178.521 176.300 0.066 0.000 1.030 269 D CA 1.632 55.695 54.000 0.105 0.000 0.897 269 D CB 0.115 40.937 40.800 0.037 0.000 1.058 269 D HN 0.457 nan 8.370 nan 0.000 0.500 270 G N 1.682 110.554 108.800 0.121 0.000 2.179 270 G HA2 -0.290 3.683 3.960 0.022 0.000 0.260 270 G HA3 -0.290 3.683 3.960 0.022 0.000 0.260 270 G C 0.362 175.198 174.900 -0.107 0.000 0.977 270 G CA 1.052 46.222 45.100 0.117 0.000 0.641 270 G HN 0.550 nan 8.290 nan 0.000 0.533 271 K N -2.344 117.808 120.400 -0.413 0.000 2.680 271 K HA 0.554 4.887 4.320 0.022 0.000 0.295 271 K C -0.053 176.072 176.600 -0.792 0.000 1.052 271 K CA -0.506 55.323 56.287 -0.762 0.000 0.863 271 K CB 0.019 32.316 32.500 -0.339 0.000 1.549 271 K HN 0.188 nan 8.250 nan 0.000 0.391 272 N N 0.267 118.574 118.700 -0.655 0.000 2.714 272 N HA -0.157 4.596 4.740 0.022 0.000 0.253 272 N C -1.171 174.160 175.510 -0.300 0.000 1.024 272 N CA 0.907 53.741 53.050 -0.359 0.000 0.726 272 N CB -1.265 37.107 38.487 -0.191 0.000 0.908 272 N HN 0.414 nan 8.380 nan 0.000 0.542 273 F N 0.654 120.585 119.950 -0.031 0.000 2.563 273 F HA 0.274 4.815 4.527 0.024 0.000 0.363 273 F C 2.016 177.779 175.800 -0.061 0.000 1.123 273 F CA 0.210 58.185 58.000 -0.041 0.000 1.307 273 F CB 0.198 39.147 39.000 -0.085 0.000 1.115 273 F HN 0.110 nan 8.300 nan 0.000 0.592 274 G N 0.608 109.510 108.800 0.170 0.000 2.588 274 G HA2 0.564 4.537 3.960 0.022 0.000 0.281 274 G HA3 0.564 4.537 3.960 0.022 0.000 0.281 274 G C -0.588 174.267 174.900 -0.075 0.000 1.236 274 G CA -0.348 44.805 45.100 0.088 0.000 0.969 274 G HN 0.784 nan 8.290 nan 0.000 0.504 275 T N -2.787 111.722 114.554 -0.075 0.000 2.916 275 T HA 0.697 5.060 4.350 0.022 0.000 0.292 275 T C -1.259 173.424 174.700 -0.029 0.000 1.055 275 T CA -0.856 61.061 62.100 -0.304 0.000 1.009 275 T CB 1.877 70.629 68.868 -0.194 0.000 1.118 275 T HN 1.016 nan 8.240 nan 0.000 0.497 276 W N -0.292 121.006 121.300 -0.005 0.000 3.032 276 W HA 0.740 5.412 4.660 0.021 0.000 0.335 276 W C -2.120 174.367 176.519 -0.054 0.000 1.154 276 W CA -1.433 55.897 57.345 -0.026 0.000 1.204 276 W CB 0.923 30.322 29.460 -0.101 0.000 1.416 276 W HN 0.506 nan 8.180 nan 0.000 0.521 277 V N 3.808 123.850 119.914 0.212 0.000 2.378 277 V HA 0.438 4.571 4.120 0.022 0.000 0.288 277 V C -0.201 175.938 176.094 0.075 0.000 1.016 277 V CA -0.887 61.477 62.300 0.106 0.000 0.840 277 V CB 0.920 32.787 31.823 0.072 0.000 0.994 277 V HN 0.560 nan 8.190 nan 0.000 0.431 278 L N 6.300 127.546 121.223 0.038 0.000 2.307 278 L HA 0.762 5.115 4.340 0.022 0.000 0.284 278 L C -0.199 176.717 176.870 0.077 0.000 1.023 278 L CA -0.472 54.362 54.840 -0.010 0.000 0.810 278 L CB 1.479 43.367 42.059 -0.286 0.000 1.231 278 L HN 0.741 nan 8.230 nan 0.000 0.423 279 K N 1.344 121.829 120.400 0.143 0.000 2.579 279 K HA 0.527 4.860 4.320 0.022 0.000 0.257 279 K C 0.096 176.804 176.600 0.181 0.000 0.950 279 K CA -0.297 56.081 56.287 0.152 0.000 0.862 279 K CB 1.588 34.149 32.500 0.102 0.000 1.317 279 K HN 0.629 nan 8.250 nan 0.000 0.436 280 G N 2.024 110.930 108.800 0.177 0.000 2.148 280 G HA2 -0.266 3.707 3.960 0.022 0.000 0.254 280 G HA3 -0.266 3.707 3.960 0.022 0.000 0.254 280 G C -0.385 174.628 174.900 0.187 0.000 0.981 280 G CA 0.230 45.427 45.100 0.162 0.000 0.670 280 G HN 0.710 nan 8.290 nan 0.000 0.528 281 N N 0.545 119.396 118.700 0.253 0.000 2.347 281 N HA 0.128 4.881 4.740 0.022 0.000 0.253 281 N C 1.632 177.189 175.510 0.078 0.000 1.274 281 N CA 0.140 53.346 53.050 0.260 0.000 0.941 281 N CB 0.168 38.961 38.487 0.511 0.000 1.200 281 N HN 0.395 nan 8.380 nan 0.000 0.514 282 N N 0.515 119.139 118.700 -0.128 0.000 2.309 282 N HA -0.091 4.662 4.740 0.022 0.000 0.182 282 N C 0.396 175.645 175.510 -0.435 0.000 1.018 282 N CA 0.892 53.653 53.050 -0.481 0.000 0.876 282 N CB -0.022 37.602 38.487 -1.438 0.000 0.972 282 N HN 0.461 nan 8.380 nan 0.000 0.434 283 I N 1.574 121.899 120.570 -0.408 0.000 2.342 283 I HA 0.080 4.263 4.170 0.022 0.000 0.291 283 I C 0.895 176.774 176.117 -0.398 0.000 1.010 283 I CA -0.237 60.745 61.300 -0.531 0.000 1.308 283 I CB 1.599 38.957 38.000 -1.070 0.000 1.400 283 I HN 0.144 nan 8.210 nan 0.000 0.488 284 T N 1.654 116.051 114.554 -0.261 0.000 2.975 284 T HA 0.250 4.613 4.350 0.022 0.000 0.257 284 T C 0.215 174.927 174.700 0.020 0.000 1.003 284 T CA -0.242 61.859 62.100 0.001 0.000 0.932 284 T CB 0.253 69.142 68.868 0.034 0.000 1.087 284 T HN 0.657 nan 8.240 nan 0.000 0.512 285 K N -0.170 120.096 120.400 -0.222 0.000 2.607 285 K HA 0.469 4.802 4.320 0.022 0.000 0.287 285 K C -3.076 173.181 176.600 -0.571 0.000 0.996 285 K CA -1.889 54.273 56.287 -0.208 0.000 0.876 285 K CB 0.982 33.408 32.500 -0.123 0.000 1.496 285 K HN -0.413 nan 8.250 nan 0.000 0.415 286 P HA -0.214 nan 4.420 nan 0.000 0.220 286 P C 0.974 177.829 177.300 -0.742 0.000 1.144 286 P CA 1.907 64.332 63.100 -1.125 0.000 0.800 286 P CB 0.019 31.465 31.700 -0.423 0.000 0.772 287 A N -0.176 122.404 122.820 -0.399 0.000 1.972 287 A HA -0.188 4.145 4.320 0.022 0.000 0.219 287 A C 1.811 179.267 177.584 -0.214 0.000 1.169 287 A CA 1.688 53.591 52.037 -0.223 0.000 0.635 287 A CB -1.055 17.855 19.000 -0.151 0.000 0.810 287 A HN 0.110 nan 8.150 nan 0.000 0.446 288 D N -0.853 119.373 120.400 -0.290 0.000 2.347 288 D HA -0.031 4.622 4.640 0.022 0.000 0.215 288 D C 1.235 177.531 176.300 -0.008 0.000 0.976 288 D CA 0.389 54.290 54.000 -0.164 0.000 0.884 288 D CB -0.277 40.463 40.800 -0.099 0.000 0.915 288 D HN 0.391 nan 8.370 nan 0.000 0.526 289 F N 2.006 121.911 119.950 -0.074 0.000 2.095 289 F HA -0.193 4.345 4.527 0.019 0.000 0.298 289 F C 2.742 178.508 175.800 -0.056 0.000 1.104 289 F CA 0.889 58.863 58.000 -0.043 0.000 1.232 289 F CB -1.362 37.672 39.000 0.057 0.000 0.987 289 F HN -0.012 nan 8.300 nan 0.000 0.475 290 S N -1.083 114.694 115.700 0.127 0.000 2.368 290 S HA -0.177 4.306 4.470 0.022 0.000 0.224 290 S C 1.983 176.540 174.600 -0.072 0.000 1.029 290 S CA 1.661 59.877 58.200 0.027 0.000 0.988 290 S CB -1.283 61.922 63.200 0.007 0.000 0.838 290 S HN 0.360 nan 8.310 nan 0.000 0.462 291 T N 0.990 115.428 114.554 -0.193 0.000 2.720 291 T HA -0.087 4.276 4.350 0.022 0.000 0.268 291 T C 0.767 175.142 174.700 -0.543 0.000 1.037 291 T CA 1.659 63.494 62.100 -0.443 0.000 1.144 291 T CB -0.474 67.961 68.868 -0.722 0.000 0.864 291 T HN 0.646 nan 8.240 nan 0.000 0.444 292 Y N 0.809 121.090 120.300 -0.031 0.000 2.555 292 Y HA 0.404 4.966 4.550 0.020 0.000 0.259 292 Y C 0.946 176.835 175.900 -0.018 0.000 1.179 292 Y CA -1.004 57.077 58.100 -0.032 0.000 1.230 292 Y CB -0.385 37.997 38.460 -0.130 0.000 1.146 292 Y HN -0.017 nan 8.280 nan 0.000 0.526 293 S N 1.310 117.051 115.700 0.068 0.000 3.667 293 S HA -0.134 4.349 4.470 0.022 0.000 0.405 293 S C -0.468 174.102 174.600 -0.050 0.000 0.913 293 S CA 0.166 58.378 58.200 0.019 0.000 1.288 293 S CB -1.647 61.573 63.200 0.033 0.000 0.905 293 S HN 0.223 nan 8.310 nan 0.000 0.550 294 I N 2.032 122.537 120.570 -0.108 0.000 2.339 294 I HA 0.416 4.599 4.170 0.022 0.000 0.290 294 I C 0.870 176.695 176.117 -0.486 0.000 0.994 294 I CA -0.026 61.047 61.300 -0.377 0.000 1.191 294 I CB 1.124 38.828 38.000 -0.492 0.000 1.343 294 I HN 0.214 nan 8.210 nan 0.000 0.458 295 T N 5.389 119.594 114.554 -0.581 0.000 2.888 295 T HA 0.583 4.946 4.350 0.022 0.000 0.284 295 T C -0.980 173.276 174.700 -0.739 0.000 1.017 295 T CA -0.403 61.428 62.100 -0.448 0.000 1.022 295 T CB 1.358 70.083 68.868 -0.239 0.000 1.013 295 T HN 0.373 nan 8.240 nan 0.000 0.465 296 W N 1.208 122.405 121.300 -0.171 0.000 2.819 296 W HA 0.584 5.247 4.660 0.005 0.000 0.337 296 W C 0.256 176.707 176.519 -0.114 0.000 1.077 296 W CA -0.726 56.522 57.345 -0.161 0.000 1.226 296 W CB 1.708 31.078 29.460 -0.150 0.000 1.419 296 W HN 0.784 nan 8.180 nan 0.000 0.502 297 T N -0.886 113.731 114.554 0.105 0.000 2.887 297 T HA 0.896 5.259 4.350 0.022 0.000 0.292 297 T C -0.369 174.251 174.700 -0.133 0.000 1.087 297 T CA -0.855 61.241 62.100 -0.006 0.000 1.009 297 T CB 1.676 70.513 68.868 -0.052 0.000 1.203 297 T HN 0.611 nan 8.240 nan 0.000 0.518 298 A N 0.460 123.155 122.820 -0.208 0.000 2.247 298 A HA 0.814 5.147 4.320 0.022 0.000 0.313 298 A C -0.458 176.796 177.584 -0.550 0.000 1.109 298 A CA -0.519 51.184 52.037 -0.555 0.000 0.890 298 A CB 0.676 19.593 19.000 -0.137 0.000 1.239 298 A HN 1.009 nan 8.150 nan 0.000 0.506 299 D N -2.753 117.237 120.400 -0.683 0.000 2.523 299 D HA 0.448 5.101 4.640 0.022 0.000 0.236 299 D C 1.088 177.406 176.300 0.029 0.000 1.094 299 D CA 0.383 54.259 54.000 -0.207 0.000 0.942 299 D CB 1.587 42.302 40.800 -0.142 0.000 1.447 299 D HN 0.459 nan 8.370 nan 0.000 0.479 300 T N -1.409 113.199 114.554 0.089 0.000 3.072 300 T HA 0.116 4.479 4.350 0.022 0.000 0.266 300 T C 0.501 175.289 174.700 0.147 0.000 1.127 300 T CA 0.670 62.834 62.100 0.107 0.000 1.107 300 T CB -0.155 68.758 68.868 0.076 0.000 0.910 300 T HN 0.257 nan 8.240 nan 0.000 0.513 301 K N 1.287 121.807 120.400 0.199 0.000 2.281 301 K HA 0.559 4.892 4.320 0.022 0.000 0.242 301 K C -3.118 173.667 176.600 0.308 0.000 0.971 301 K CA -2.837 53.576 56.287 0.210 0.000 0.834 301 K CB 1.031 33.648 32.500 0.194 0.000 1.181 301 K HN -0.144 nan 8.250 nan 0.000 0.435 302 P HA -0.109 nan 4.420 nan 0.000 0.263 302 P C -1.451 176.072 177.300 0.372 0.000 1.175 302 P CA 0.563 63.811 63.100 0.248 0.000 0.761 302 P CB 0.058 31.928 31.700 0.282 0.000 0.794 303 Y N 0.206 120.527 120.300 0.034 0.000 2.655 303 Y HA 0.779 5.341 4.550 0.020 0.000 0.336 303 Y C -1.667 173.974 175.900 -0.432 0.000 1.154 303 Y CA -1.524 56.517 58.100 -0.098 0.000 1.055 303 Y CB 0.780 39.222 38.460 -0.031 0.000 1.295 303 Y HN 0.051 nan 8.280 nan 0.000 0.465 304 V N 2.575 122.292 119.914 -0.329 0.000 2.623 304 V HA 0.440 4.573 4.120 0.022 0.000 0.304 304 V C -1.128 175.049 176.094 0.137 0.000 1.054 304 V CA -0.798 61.311 62.300 -0.318 0.000 0.882 304 V CB 1.540 33.057 31.823 -0.510 0.000 1.002 304 V HN 0.814 nan 8.190 nan 0.000 0.424 305 N N 2.202 120.954 118.700 0.086 0.000 2.404 305 N HA 0.642 5.395 4.740 0.022 0.000 0.297 305 N C 0.354 175.760 175.510 -0.173 0.000 1.163 305 N CA -0.409 52.623 53.050 -0.030 0.000 0.864 305 N CB 2.171 40.533 38.487 -0.209 0.000 1.247 305 N HN 0.778 nan 8.380 nan 0.000 0.510 306 A N 0.403 122.965 122.820 -0.429 0.000 2.734 306 A HA 0.051 4.383 4.320 0.022 0.000 0.279 306 A C 0.433 177.792 177.584 -0.376 0.000 1.386 306 A CA -0.263 51.621 52.037 -0.256 0.000 0.987 306 A CB -0.791 17.855 19.000 -0.589 0.000 1.041 306 A HN 0.648 nan 8.150 nan 0.000 0.569 307 D N -0.939 118.938 120.400 -0.872 0.000 2.378 307 D HA -0.079 4.574 4.640 0.022 0.000 0.222 307 D C 1.168 177.519 176.300 0.086 0.000 0.980 307 D CA 1.387 54.975 54.000 -0.686 0.000 0.907 307 D CB -0.248 39.915 40.800 -1.063 0.000 0.899 307 D HN 0.235 nan 8.370 nan 0.000 0.527 308 S N -1.261 114.473 115.700 0.057 0.000 2.517 308 S HA 0.012 4.495 4.470 0.022 0.000 0.214 308 S C 0.221 174.951 174.600 0.217 0.000 0.991 308 S CA -0.464 57.793 58.200 0.094 0.000 0.906 308 S CB -0.490 62.724 63.200 0.022 0.000 0.789 308 S HN 0.439 nan 8.310 nan 0.000 0.513 309 W N 3.760 125.112 121.300 0.087 0.000 6.351 309 W HA -0.272 4.399 4.660 0.019 0.000 0.403 309 W C -0.631 175.941 176.519 0.088 0.000 1.540 309 W CA 1.197 58.608 57.345 0.109 0.000 1.055 309 W CB -1.824 27.680 29.460 0.073 0.000 2.721 309 W HN 0.322 nan 8.180 nan 0.000 1.542 310 T N -1.345 113.223 114.554 0.023 0.000 2.916 310 T HA 0.596 4.959 4.350 0.022 0.000 0.292 310 T C 0.216 174.926 174.700 0.016 0.000 1.055 310 T CA -0.672 61.436 62.100 0.014 0.000 1.009 310 T CB 1.826 70.705 68.868 0.019 0.000 1.118 310 T HN 0.015 nan 8.240 nan 0.000 0.497 311 S N 1.493 117.191 115.700 -0.004 0.000 2.533 311 S HA 0.318 4.801 4.470 0.022 0.000 0.282 311 S C 1.450 175.967 174.600 -0.138 0.000 1.304 311 S CA -0.229 57.961 58.200 -0.017 0.000 1.063 311 S CB 0.654 63.851 63.200 -0.004 0.000 0.881 311 S HN 0.977 nan 8.310 nan 0.000 0.493 312 T N -0.278 114.069 114.554 -0.345 0.000 3.054 312 T HA 0.516 4.879 4.350 0.022 0.000 0.255 312 T C 0.695 175.212 174.700 -0.305 0.000 1.035 312 T CA 0.138 61.982 62.100 -0.427 0.000 0.941 312 T CB 0.168 68.552 68.868 -0.808 0.000 1.026 312 T HN 0.707 nan 8.240 nan 0.000 0.533 313 G N 0.862 109.545 108.800 -0.195 0.000 2.578 313 G HA2 0.557 4.529 3.960 0.022 0.000 0.302 313 G HA3 0.557 4.529 3.960 0.022 0.000 0.302 313 G C -0.934 173.952 174.900 -0.023 0.000 1.243 313 G CA -0.064 44.973 45.100 -0.105 0.000 0.843 313 G HN 0.589 nan 8.290 nan 0.000 0.486 314 T N -2.728 111.838 114.554 0.020 0.000 2.858 314 T HA 0.800 5.163 4.350 0.022 0.000 0.285 314 T C -1.535 173.269 174.700 0.173 0.000 1.052 314 T CA -0.788 61.355 62.100 0.071 0.000 1.009 314 T CB 2.422 71.306 68.868 0.027 0.000 1.241 314 T HN 1.025 nan 8.240 nan 0.000 0.542 315 F N 1.887 121.836 119.950 -0.001 0.000 2.588 315 F HA 0.557 5.097 4.527 0.022 0.000 0.318 315 F C -2.353 173.447 175.800 0.000 0.000 1.155 315 F CA -1.700 56.306 58.000 0.009 0.000 0.967 315 F CB 1.629 40.636 39.000 0.012 0.000 1.236 315 F HN 0.604 nan 8.300 nan 0.000 0.455 316 P HA 0.071 nan 4.420 nan 0.000 0.270 316 P C -0.284 177.000 177.300 -0.026 0.000 1.223 316 P CA -0.168 62.826 63.100 -0.177 0.000 0.785 316 P CB 0.702 32.250 31.700 -0.253 0.000 0.923 317 T N 0.995 115.553 114.554 0.008 0.000 2.822 317 T HA 0.032 4.395 4.350 0.022 0.000 0.288 317 T C 0.293 175.010 174.700 0.028 0.000 0.991 317 T CA -0.293 61.825 62.100 0.030 0.000 1.176 317 T CB -0.523 68.350 68.868 0.007 0.000 0.951 317 T HN 0.163 nan 8.240 nan 0.000 0.526 318 V N 7.577 127.493 119.914 0.002 0.000 2.434 318 V HA 0.173 4.306 4.120 0.022 0.000 0.281 318 V C 1.708 177.659 176.094 -0.237 0.000 1.005 318 V CA 0.444 62.641 62.300 -0.172 0.000 1.089 318 V CB -0.492 31.094 31.823 -0.395 0.000 0.978 318 V HN 1.161 nan 8.190 nan 0.000 0.474 319 A N 6.031 128.760 122.820 -0.152 0.000 1.849 319 A HA -0.132 4.201 4.320 0.022 0.000 0.217 319 A C 1.005 178.577 177.584 -0.021 0.000 1.202 319 A CA 1.845 53.877 52.037 -0.009 0.000 0.629 319 A CB -0.653 18.463 19.000 0.192 0.000 0.834 319 A HN 0.918 nan 8.150 nan 0.000 0.447 320 Y N -0.949 119.354 120.300 0.004 0.000 2.220 320 Y HA 0.532 5.095 4.550 0.021 0.000 0.347 320 Y C 0.158 176.118 175.900 0.099 0.000 1.311 320 Y CA -1.512 56.601 58.100 0.021 0.000 1.593 320 Y CB 0.062 38.498 38.460 -0.040 0.000 1.419 320 Y HN 0.131 nan 8.280 nan 0.000 0.614 321 N N 0.481 119.371 118.700 0.316 0.000 2.430 321 N HA 0.319 5.072 4.740 0.022 0.000 0.292 321 N C -1.555 174.176 175.510 0.368 0.000 1.051 321 N CA -0.469 52.713 53.050 0.219 0.000 0.917 321 N CB 1.423 39.971 38.487 0.102 0.000 1.164 321 N HN 0.773 nan 8.380 nan 0.000 0.484 322 Y N -1.865 118.451 120.300 0.027 0.000 2.624 322 Y HA 0.541 5.104 4.550 0.021 0.000 0.334 322 Y C -1.130 174.732 175.900 -0.065 0.000 1.155 322 Y CA -1.110 56.987 58.100 -0.005 0.000 1.046 322 Y CB 1.001 39.403 38.460 -0.096 0.000 1.316 322 Y HN 0.242 nan 8.280 nan 0.000 0.457 323 S N 4.104 119.776 115.700 -0.046 0.000 2.524 323 S HA 0.502 4.985 4.470 0.022 0.000 0.227 323 S C -2.881 171.755 174.600 0.061 0.000 1.304 323 S CA -1.164 56.971 58.200 -0.108 0.000 1.185 323 S CB 0.443 63.626 63.200 -0.029 0.000 1.104 323 S HN 0.571 nan 8.310 nan 0.000 0.475 324 P HA 0.295 nan 4.420 nan 0.000 0.279 324 P C 0.224 177.597 177.300 0.122 0.000 1.239 324 P CA -0.425 62.779 63.100 0.175 0.000 0.789 324 P CB 0.975 32.773 31.700 0.162 0.000 0.933 325 V N 0.631 120.636 119.914 0.152 0.000 3.403 325 V HA 0.496 4.629 4.120 0.022 0.000 0.305 325 V C 0.669 176.816 176.094 0.090 0.000 1.060 325 V CA -0.608 61.751 62.300 0.098 0.000 1.053 325 V CB 0.266 32.142 31.823 0.089 0.000 1.198 325 V HN 0.740 nan 8.190 nan 0.000 0.447 326 S N 0.486 116.232 115.700 0.077 0.000 2.600 326 S HA 0.523 5.006 4.470 0.022 0.000 0.265 326 S C 1.249 175.919 174.600 0.115 0.000 1.325 326 S CA -0.048 58.209 58.200 0.095 0.000 1.002 326 S CB 0.989 64.242 63.200 0.089 0.000 0.921 326 S HN 1.741 nan 8.310 nan 0.000 0.554 327 A N 0.874 123.794 122.820 0.167 0.000 1.972 327 A HA -0.098 4.235 4.320 0.022 0.000 0.219 327 A C 2.305 180.089 177.584 0.333 0.000 1.169 327 A CA 1.224 53.415 52.037 0.256 0.000 0.635 327 A CB -0.860 18.306 19.000 0.277 0.000 0.810 327 A HN 0.796 nan 8.150 nan 0.000 0.446 328 Q N -0.811 119.152 119.800 0.271 0.000 2.084 328 Q HA -0.172 4.181 4.340 0.022 0.000 0.202 328 Q C 2.358 178.328 176.000 -0.049 0.000 0.978 328 Q CA 1.569 57.461 55.803 0.148 0.000 0.844 328 Q CB -0.938 27.895 28.738 0.157 0.000 0.898 328 Q HN 0.724 nan 8.270 nan 0.000 0.426 329 c N -0.150 118.449 118.600 -0.002 0.000 2.425 329 c HA -0.068 4.515 4.570 0.022 0.000 0.277 329 c C 2.730 176.767 174.090 -0.088 0.000 1.280 329 c CA 0.662 56.967 56.329 -0.039 0.000 1.744 329 c CB -0.911 41.597 42.510 -0.003 0.000 1.989 329 c HN 0.301 nan 8.230 nan 0.000 0.491 330 V N 1.502 121.371 119.914 -0.075 0.000 2.261 330 V HA -0.190 3.943 4.120 0.022 0.000 0.246 330 V C 2.612 178.546 176.094 -0.266 0.000 1.047 330 V CA 2.414 64.640 62.300 -0.123 0.000 1.015 330 V CB -0.829 30.948 31.823 -0.076 0.000 0.642 330 V HN 0.548 nan 8.190 nan 0.000 0.446 331 K N 0.650 120.798 120.400 -0.421 0.000 2.063 331 K HA -0.203 4.130 4.320 0.022 0.000 0.208 331 K C 1.665 177.946 176.600 -0.531 0.000 1.048 331 K CA 2.072 57.892 56.287 -0.778 0.000 0.928 331 K CB -0.548 30.942 32.500 -1.685 0.000 0.713 331 K HN 0.504 nan 8.250 nan 0.000 0.442 332 D N -0.401 119.781 120.400 -0.363 0.000 2.137 332 D HA -0.052 4.601 4.640 0.022 0.000 0.202 332 D C 1.573 177.780 176.300 -0.155 0.000 0.970 332 D CA 1.039 54.901 54.000 -0.230 0.000 0.837 332 D CB 0.077 40.788 40.800 -0.147 0.000 0.981 332 D HN 0.066 nan 8.370 nan 0.000 0.475 333 K N 0.070 120.404 120.400 -0.110 0.000 2.313 333 K HA 0.148 4.481 4.320 0.022 0.000 0.197 333 K C 1.716 178.360 176.600 0.073 0.000 1.061 333 K CA -0.183 56.111 56.287 0.011 0.000 0.980 333 K CB -0.486 32.048 32.500 0.058 0.000 0.888 333 K HN -0.064 nan 8.250 nan 0.000 0.502 334 L N 1.990 123.180 121.223 -0.054 0.000 2.034 334 L HA -0.165 4.188 4.340 0.022 0.000 0.217 334 L C -1.285 175.554 176.870 -0.051 0.000 1.077 334 L CA 2.095 56.918 54.840 -0.027 0.000 0.769 334 L CB -1.132 40.827 42.059 -0.168 0.000 0.890 334 L HN 0.108 nan 8.230 nan 0.000 0.435 335 P HA -0.118 nan 4.420 nan 0.000 0.220 335 P C 1.219 178.441 177.300 -0.131 0.000 1.144 335 P CA 1.715 64.627 63.100 -0.313 0.000 0.800 335 P CB -0.308 31.150 31.700 -0.403 0.000 0.772 336 G N -3.447 105.322 108.800 -0.051 0.000 3.042 336 G HA2 -0.084 3.889 3.960 0.022 0.000 0.212 336 G HA3 -0.084 3.889 3.960 0.022 0.000 0.212 336 G C 0.604 175.341 174.900 -0.271 0.000 1.166 336 G CA 0.169 45.175 45.100 -0.157 0.000 0.767 336 G HN 0.248 nan 8.290 nan 0.000 0.546 337 Y N 0.122 120.446 120.300 0.040 0.000 2.467 337 Y HA 0.513 5.076 4.550 0.021 0.000 0.259 337 Y C 1.664 177.722 175.900 0.262 0.000 1.084 337 Y CA -0.507 57.681 58.100 0.147 0.000 1.275 337 Y CB 0.470 39.064 38.460 0.223 0.000 1.208 337 Y HN 0.170 nan 8.280 nan 0.000 0.511 338 A N 0.743 123.751 122.820 0.312 0.000 2.327 338 A HA 0.630 4.963 4.320 0.022 0.000 0.283 338 A C 0.880 178.574 177.584 0.183 0.000 1.127 338 A CA 0.551 52.719 52.037 0.219 0.000 0.810 338 A CB -0.407 18.677 19.000 0.140 0.000 1.066 338 A HN 0.616 nan 8.150 nan 0.000 0.492 339 G N -0.535 108.389 108.800 0.206 0.000 2.526 339 G HA2 0.299 4.272 3.960 0.022 0.000 0.250 339 G HA3 0.299 4.272 3.960 0.022 0.000 0.250 339 G C -0.061 174.957 174.900 0.196 0.000 1.289 339 G CA -0.012 45.218 45.100 0.216 0.000 0.947 339 G HN 2.275 nan 8.290 nan 0.000 0.517 340 V N -1.735 118.255 119.914 0.127 0.000 2.863 340 V HA 0.813 4.946 4.120 0.022 0.000 0.307 340 V C 1.735 177.839 176.094 0.017 0.000 1.061 340 V CA 0.818 63.155 62.300 0.063 0.000 1.024 340 V CB 0.822 32.676 31.823 0.051 0.000 1.049 340 V HN 3.062 nan 8.190 nan 0.000 0.471 341 G N 2.143 110.927 108.800 -0.027 0.000 2.153 341 G HA2 -0.222 3.751 3.960 0.022 0.000 0.252 341 G HA3 -0.222 3.751 3.960 0.022 0.000 0.252 341 G C 0.446 175.295 174.900 -0.085 0.000 0.994 341 G CA 0.485 45.553 45.100 -0.053 0.000 0.698 341 G HN 0.815 nan 8.290 nan 0.000 0.521 342 K N 0.150 120.486 120.400 -0.106 0.000 2.399 342 K HA 0.195 4.527 4.320 0.022 0.000 0.204 342 K C 0.981 177.445 176.600 -0.227 0.000 1.023 342 K CA -0.167 56.028 56.287 -0.154 0.000 1.127 342 K CB -0.033 32.413 32.500 -0.090 0.000 0.856 342 K HN 0.438 nan 8.250 nan 0.000 0.514 343 N N 1.349 119.920 118.700 -0.216 0.000 2.710 343 N HA -0.200 4.552 4.740 0.022 0.000 0.249 343 N C -0.496 174.815 175.510 -0.331 0.000 1.059 343 N CA 0.726 53.643 53.050 -0.223 0.000 0.720 343 N CB -1.390 37.005 38.487 -0.153 0.000 0.983 343 N HN 0.319 nan 8.380 nan 0.000 0.544 344 L N -4.831 116.025 121.223 -0.611 0.000 4.001 344 L HA -0.318 4.035 4.340 0.022 0.000 0.413 344 L C 0.627 177.096 176.870 -0.670 0.000 1.185 344 L CA 0.600 54.835 54.840 -1.008 0.000 0.963 344 L CB -2.539 39.225 42.059 -0.492 0.000 1.976 344 L HN 0.445 nan 8.230 nan 0.000 0.939 345 A N 0.532 123.090 122.820 -0.436 0.000 2.462 345 A HA 0.526 4.859 4.320 0.022 0.000 0.243 345 A C 0.954 178.529 177.584 -0.016 0.000 1.076 345 A CA 0.806 52.776 52.037 -0.112 0.000 0.773 345 A CB 0.276 19.239 19.000 -0.061 0.000 1.010 345 A HN 0.418 nan 8.150 nan 0.000 0.493 346 T N 0.142 114.693 114.554 -0.005 0.000 2.888 346 T HA 0.547 4.910 4.350 0.022 0.000 0.284 346 T C -0.458 174.179 174.700 -0.106 0.000 1.017 346 T CA -0.728 61.267 62.100 -0.176 0.000 1.022 346 T CB 1.172 69.981 68.868 -0.099 0.000 1.013 346 T HN 0.660 nan 8.240 nan 0.000 0.465 347 L N 3.668 124.757 121.223 -0.224 0.000 2.260 347 L HA 0.543 4.896 4.340 0.022 0.000 0.289 347 L C 0.303 177.092 176.870 -0.134 0.000 1.057 347 L CA 0.236 54.777 54.840 -0.498 0.000 0.811 347 L CB 0.339 42.101 42.059 -0.495 0.000 1.184 347 L HN 1.096 nan 8.230 nan 0.000 0.429 348 T N 0.052 114.543 114.554 -0.105 0.000 2.932 348 T HA 0.370 4.733 4.350 0.022 0.000 0.289 348 T C 1.172 175.870 174.700 -0.003 0.000 1.039 348 T CA -0.108 61.991 62.100 -0.002 0.000 1.024 348 T CB 1.311 70.189 68.868 0.017 0.000 1.090 348 T HN 0.574 nan 8.240 nan 0.000 0.496 349 S N 0.615 116.329 115.700 0.023 0.000 2.419 349 S HA -0.165 4.318 4.470 0.022 0.000 0.235 349 S C 1.821 176.431 174.600 0.016 0.000 1.019 349 S CA 1.490 59.702 58.200 0.020 0.000 0.982 349 S CB -1.467 61.748 63.200 0.024 0.000 0.789 349 S HN 0.830 nan 8.310 nan 0.000 0.490 350 T N 2.242 116.806 114.554 0.017 0.000 2.881 350 T HA 0.103 4.466 4.350 0.022 0.000 0.270 350 T C 1.824 176.539 174.700 0.026 0.000 1.068 350 T CA 1.270 63.383 62.100 0.021 0.000 1.131 350 T CB -0.455 68.428 68.868 0.024 0.000 0.871 350 T HN 0.663 nan 8.240 nan 0.000 0.479 351 A N -0.452 122.382 122.820 0.023 0.000 2.275 351 A HA 0.243 4.576 4.320 0.022 0.000 0.212 351 A C 2.269 179.870 177.584 0.029 0.000 1.201 351 A CA -0.060 52.003 52.037 0.044 0.000 0.843 351 A CB -0.745 18.298 19.000 0.072 0.000 0.873 351 A HN 0.565 nan 8.150 nan 0.000 0.492 352 c N -0.491 118.116 118.600 0.012 0.000 2.675 352 c HA 0.550 5.133 4.570 0.022 0.000 0.285 352 c C 1.416 175.514 174.090 0.014 0.000 1.282 352 c CA 1.461 57.795 56.329 0.009 0.000 1.708 352 c CB -0.255 42.261 42.510 0.009 0.000 2.134 352 c HN 0.829 nan 8.230 nan 0.000 0.494 353 K N 0.000 120.410 120.400 0.016 0.000 2.780 353 K HA 0.000 4.333 4.320 0.022 0.000 0.191 353 K CA 0.000 nan 56.287 nan 0.000 0.838 353 K CB 0.000 nan 32.500 nan 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543