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 1dxj_1_A DATA FIRST_RESID 2 DATA SEQUENCE DVGSVIDASL FDQLLKHRND PAcEGKGFYS YNAFVTAARS FGGFGTTGDT DATA SEQUENCE NTRKREVAAF LAQTSHETTG GAAGSPDGPY AWGYcFVTER DKSNKYcDPG DATA SEQUENCE TPcPAGKSYY GRGPIQLTHN YNYAQAGRAL GVDLINNPDL VARDAVISFK DATA SEQUENCE TAIWFWMTPQ GNKPSCHDVI TNRWTPSAAD VAANRTPGFG VITNIINGGI DATA SEQUENCE EcGRGPSPAS GDRIGFYKRY CDVLHLSYGP NLNcRDQRPF GG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.283 176.300 -0.029 0.000 2.045 2 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 2 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 3 V N 3.561 123.443 119.914 -0.053 0.000 2.913 3 V HA 0.128 4.247 4.120 -0.002 0.000 0.260 3 V C 1.884 177.974 176.094 -0.007 0.000 1.098 3 V CA 2.442 64.707 62.300 -0.058 0.000 1.121 3 V CB -0.351 31.402 31.823 -0.115 0.000 0.714 3 V HN 0.725 nan 8.190 nan 0.000 0.487 4 G N -0.925 107.869 108.800 -0.010 0.000 2.509 4 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.218 4 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.218 4 G C 1.646 176.591 174.900 0.075 0.000 1.124 4 G CA 0.986 46.127 45.100 0.068 0.000 0.776 4 G HN 0.559 nan 8.290 nan 0.000 0.547 5 S N -0.527 115.195 115.700 0.036 0.000 2.489 5 S HA 0.037 4.506 4.470 -0.002 0.000 0.228 5 S C 2.243 176.863 174.600 0.034 0.000 0.995 5 S CA 0.410 58.628 58.200 0.029 0.000 0.934 5 S CB 0.296 63.505 63.200 0.015 0.000 0.771 5 S HN 0.205 nan 8.310 nan 0.000 0.522 6 V N 0.534 120.474 119.914 0.043 0.000 2.685 6 V HA 0.361 4.480 4.120 -0.002 0.000 0.244 6 V C 0.590 176.727 176.094 0.073 0.000 1.054 6 V CA 0.735 63.063 62.300 0.046 0.000 1.076 6 V CB 0.094 31.933 31.823 0.028 0.000 0.725 6 V HN 0.435 nan 8.190 nan 0.000 0.467 7 I N 1.582 122.225 120.570 0.122 0.000 2.500 7 I HA 0.367 4.536 4.170 -0.002 0.000 0.286 7 I C -1.186 175.051 176.117 0.201 0.000 1.063 7 I CA -0.766 60.632 61.300 0.164 0.000 1.062 7 I CB 1.428 39.576 38.000 0.247 0.000 1.223 7 I HN 0.272 nan 8.210 nan 0.000 0.435 8 D N 6.100 126.526 120.400 0.043 0.000 2.432 8 D HA 0.347 4.986 4.640 -0.002 0.000 0.258 8 D C 1.077 177.067 176.300 -0.517 0.000 1.146 8 D CA -0.185 53.735 54.000 -0.133 0.000 1.015 8 D CB 1.355 42.090 40.800 -0.109 0.000 1.107 8 D HN 0.488 nan 8.370 nan 0.000 0.529 9 A N 0.381 122.622 122.820 -0.965 0.000 1.948 9 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 9 A C 2.173 179.537 177.584 -0.366 0.000 1.177 9 A CA 2.108 53.526 52.037 -1.031 0.000 0.636 9 A CB -0.977 17.578 19.000 -0.742 0.000 0.815 9 A HN 0.518 nan 8.150 nan 0.000 0.449 10 S N -0.470 115.089 115.700 -0.235 0.000 2.368 10 S HA -0.054 4.415 4.470 -0.002 0.000 0.224 10 S C 1.845 176.390 174.600 -0.092 0.000 1.029 10 S CA 1.272 59.396 58.200 -0.127 0.000 0.988 10 S CB -0.398 62.742 63.200 -0.100 0.000 0.838 10 S HN 0.512 nan 8.310 nan 0.000 0.462 11 L N -0.056 121.118 121.223 -0.082 0.000 2.046 11 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 11 L C 2.210 179.042 176.870 -0.062 0.000 1.077 11 L CA 1.275 56.079 54.840 -0.060 0.000 0.747 11 L CB -0.356 41.685 42.059 -0.030 0.000 0.896 11 L HN 0.275 nan 8.230 nan 0.000 0.432 12 F N 0.823 120.655 119.950 -0.196 0.000 2.095 12 F HA -0.321 4.205 4.527 -0.001 0.000 0.298 12 F C 2.358 178.036 175.800 -0.205 0.000 1.104 12 F CA 1.974 59.856 58.000 -0.197 0.000 1.232 12 F CB -0.220 38.727 39.000 -0.089 0.000 0.987 12 F HN 0.134 nan 8.300 nan 0.000 0.475 13 D N -0.352 120.050 120.400 0.005 0.000 2.178 13 D HA -0.207 4.433 4.640 -0.002 0.000 0.202 13 D C 2.156 178.355 176.300 -0.169 0.000 0.974 13 D CA 1.068 55.019 54.000 -0.082 0.000 0.841 13 D CB -0.245 40.533 40.800 -0.037 0.000 0.953 13 D HN 0.488 nan 8.370 nan 0.000 0.478 14 Q N 0.158 119.869 119.800 -0.149 0.000 2.079 14 Q HA -0.099 4.241 4.340 -0.002 0.000 0.200 14 Q C 2.489 178.386 176.000 -0.171 0.000 0.974 14 Q CA 0.706 56.424 55.803 -0.142 0.000 0.840 14 Q CB 0.072 28.752 28.738 -0.098 0.000 0.898 14 Q HN 0.272 nan 8.270 nan 0.000 0.430 15 L N 0.267 121.337 121.223 -0.254 0.000 2.005 15 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 15 L C 1.239 177.947 176.870 -0.269 0.000 1.072 15 L CA 0.772 55.410 54.840 -0.337 0.000 0.744 15 L CB -0.108 41.531 42.059 -0.699 0.000 0.895 15 L HN 0.229 nan 8.230 nan 0.000 0.433 16 L N 1.026 121.997 121.223 -0.419 0.000 2.923 16 L HA 0.122 4.461 4.340 -0.002 0.000 0.231 16 L C 1.429 178.119 176.870 -0.299 0.000 1.300 16 L CA -0.216 54.411 54.840 -0.356 0.000 1.184 16 L CB -0.080 41.599 42.059 -0.633 0.000 1.511 16 L HN 0.233 nan 8.230 nan 0.000 0.448 17 K N -1.871 118.339 120.400 -0.316 0.000 2.362 17 K HA -0.123 4.196 4.320 -0.002 0.000 0.200 17 K C 0.762 176.973 176.600 -0.648 0.000 1.046 17 K CA 1.334 57.352 56.287 -0.448 0.000 0.952 17 K CB -0.097 32.107 32.500 -0.493 0.000 0.753 17 K HN 0.485 nan 8.250 nan 0.000 0.466 18 H N 0.137 118.952 119.070 -0.425 0.000 2.674 18 H HA 0.222 4.777 4.556 -0.001 0.000 0.274 18 H C 1.396 176.512 175.328 -0.353 0.000 1.121 18 H CA -0.462 55.208 56.048 -0.630 0.000 1.132 18 H CB 0.638 29.413 29.762 -1.644 0.000 1.606 18 H HN 0.257 nan 8.280 nan 0.000 0.558 19 R N 0.505 120.958 120.500 -0.079 0.000 2.096 19 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 19 R C 0.401 176.767 176.300 0.109 0.000 1.127 19 R CA 1.486 57.634 56.100 0.079 0.000 0.968 19 R CB -0.130 30.254 30.300 0.140 0.000 0.861 19 R HN 0.115 nan 8.270 nan 0.000 0.440 20 N N 1.308 120.046 118.700 0.062 0.000 2.314 20 N HA -0.000 4.739 4.740 -0.002 0.000 0.200 20 N C -0.623 174.923 175.510 0.061 0.000 1.135 20 N CA 0.115 53.212 53.050 0.077 0.000 0.835 20 N CB -0.041 38.491 38.487 0.074 0.000 0.989 20 N HN 0.341 nan 8.380 nan 0.000 0.478 21 D N 1.774 122.207 120.400 0.055 0.000 2.443 21 D HA -0.003 4.636 4.640 -0.002 0.000 0.239 21 D C -1.311 175.051 176.300 0.104 0.000 1.136 21 D CA -1.227 52.828 54.000 0.093 0.000 0.879 21 D CB 1.899 42.779 40.800 0.134 0.000 1.195 21 D HN 0.053 nan 8.370 nan 0.000 0.443 22 P HA -0.083 nan 4.420 nan 0.000 0.228 22 P C 0.562 177.910 177.300 0.081 0.000 1.151 22 P CA 0.594 63.741 63.100 0.079 0.000 0.770 22 P CB 0.151 31.892 31.700 0.068 0.000 0.786 23 A N -1.506 121.383 122.820 0.115 0.000 2.251 23 A HA 0.117 4.436 4.320 -0.002 0.000 0.209 23 A C 1.106 178.726 177.584 0.060 0.000 1.187 23 A CA 0.141 52.236 52.037 0.097 0.000 0.823 23 A CB -0.713 18.355 19.000 0.114 0.000 0.846 23 A HN 0.208 nan 8.150 nan 0.000 0.486 24 c N -1.493 117.142 118.600 0.057 0.000 2.358 24 c HA 0.367 4.936 4.570 -0.002 0.000 0.354 24 c C 1.815 175.884 174.090 -0.034 0.000 1.183 24 c CA -0.384 55.908 56.329 -0.062 0.000 2.150 24 c CB 1.424 43.942 42.510 0.013 0.000 2.361 24 c HN 0.743 nan 8.230 nan 0.000 0.535 25 E N 0.824 120.979 120.200 -0.076 0.000 2.112 25 E HA -0.037 4.312 4.350 -0.002 0.000 0.190 25 E C 1.969 178.565 176.600 -0.007 0.000 0.979 25 E CA 1.184 57.592 56.400 0.013 0.000 0.814 25 E CB -0.225 29.542 29.700 0.112 0.000 0.762 25 E HN 0.964 nan 8.360 nan 0.000 0.460 26 G N 1.721 110.531 108.800 0.016 0.000 2.553 26 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 26 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 26 G C 0.516 175.460 174.900 0.074 0.000 1.195 26 G CA 1.140 46.255 45.100 0.025 0.000 0.779 26 G HN 0.232 nan 8.290 nan 0.000 0.577 27 K N -0.319 120.137 120.400 0.093 0.000 3.148 27 K HA -0.207 4.112 4.320 -0.002 0.000 0.267 27 K C 1.172 177.843 176.600 0.118 0.000 0.996 27 K CA 1.147 57.487 56.287 0.089 0.000 0.737 27 K CB -2.055 30.481 32.500 0.060 0.000 1.308 27 K HN 1.656 nan 8.250 nan 0.000 0.470 28 G N -0.557 108.335 108.800 0.153 0.000 2.175 28 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.244 28 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.244 28 G C 0.553 175.576 174.900 0.205 0.000 0.982 28 G CA 0.393 45.592 45.100 0.164 0.000 0.641 28 G HN 0.369 nan 8.290 nan 0.000 0.527 29 F N 1.091 121.052 119.950 0.018 0.000 2.084 29 F HA 0.226 4.753 4.527 0.000 0.000 0.296 29 F C 1.495 177.343 175.800 0.081 0.000 1.111 29 F CA 1.103 59.069 58.000 -0.057 0.000 1.224 29 F CB -0.087 38.735 39.000 -0.297 0.000 0.991 29 F HN 0.163 nan 8.300 nan 0.000 0.471 30 Y N 2.074 122.569 120.300 0.324 0.000 2.532 30 Y HA 0.202 4.751 4.550 -0.002 0.000 0.337 30 Y C 0.777 176.939 175.900 0.436 0.000 1.274 30 Y CA -0.861 57.471 58.100 0.387 0.000 1.817 30 Y CB -1.304 37.441 38.460 0.475 0.000 1.769 30 Y HN -0.041 nan 8.280 nan 0.000 0.447 31 S N -0.269 115.690 115.700 0.432 0.000 2.632 31 S HA 0.099 4.568 4.470 -0.002 0.000 0.271 31 S C 0.927 175.555 174.600 0.046 0.000 1.260 31 S CA -0.750 57.608 58.200 0.263 0.000 1.010 31 S CB 0.793 64.067 63.200 0.123 0.000 0.965 31 S HN 0.588 nan 8.310 nan 0.000 0.534 32 Y N 2.285 122.389 120.300 -0.326 0.000 2.181 32 Y HA -0.151 4.396 4.550 -0.005 0.000 0.288 32 Y C 2.364 178.000 175.900 -0.439 0.000 1.146 32 Y CA 2.174 59.747 58.100 -0.878 0.000 1.164 32 Y CB -0.541 37.524 38.460 -0.658 0.000 0.982 32 Y HN 0.898 nan 8.280 nan 0.000 0.515 33 N N 0.193 118.748 118.700 -0.241 0.000 2.166 33 N HA -0.212 4.527 4.740 -0.002 0.000 0.186 33 N C 1.901 177.244 175.510 -0.278 0.000 1.019 33 N CA 1.260 54.158 53.050 -0.252 0.000 0.856 33 N CB -0.187 38.255 38.487 -0.075 0.000 0.993 33 N HN 0.514 nan 8.380 nan 0.000 0.426 34 A N 0.478 123.191 122.820 -0.179 0.000 1.930 34 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 34 A C 1.962 179.383 177.584 -0.273 0.000 1.175 34 A CA 0.753 52.733 52.037 -0.096 0.000 0.627 34 A CB -0.888 18.173 19.000 0.103 0.000 0.815 34 A HN 0.457 nan 8.150 nan 0.000 0.443 35 F N 1.539 120.997 119.950 -0.819 0.000 2.075 35 F HA -0.201 4.325 4.527 -0.003 0.000 0.297 35 F C 2.326 177.697 175.800 -0.715 0.000 1.113 35 F CA 2.372 59.627 58.000 -1.242 0.000 1.218 35 F CB -0.620 37.561 39.000 -1.364 0.000 0.984 35 F HN 0.119 nan 8.300 nan 0.000 0.472 36 V N -2.327 117.007 119.914 -0.967 0.000 2.515 36 V HA -0.199 3.920 4.120 -0.002 0.000 0.250 36 V C 2.059 177.847 176.094 -0.510 0.000 1.058 36 V CA 2.271 64.071 62.300 -0.833 0.000 1.064 36 V CB -1.795 29.567 31.823 -0.769 0.000 0.675 36 V HN 0.441 nan 8.190 nan 0.000 0.461 37 T N 1.171 115.490 114.554 -0.392 0.000 2.746 37 T HA -0.024 4.325 4.350 -0.002 0.000 0.267 37 T C 2.171 176.759 174.700 -0.188 0.000 1.039 37 T CA 2.021 63.981 62.100 -0.233 0.000 1.142 37 T CB -0.519 68.253 68.868 -0.160 0.000 0.866 37 T HN 0.744 nan 8.240 nan 0.000 0.444 38 A N 1.360 124.068 122.820 -0.188 0.000 1.898 38 A HA 0.257 4.576 4.320 -0.002 0.000 0.216 38 A C 2.638 180.189 177.584 -0.056 0.000 1.181 38 A CA 1.637 53.644 52.037 -0.051 0.000 0.620 38 A CB -1.054 17.988 19.000 0.070 0.000 0.819 38 A HN 0.487 nan 8.150 nan 0.000 0.442 39 A N -0.038 122.600 122.820 -0.303 0.000 1.940 39 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 39 A C 2.180 179.733 177.584 -0.052 0.000 1.176 39 A CA 1.519 53.408 52.037 -0.247 0.000 0.631 39 A CB -0.475 18.224 19.000 -0.501 0.000 0.814 39 A HN 0.549 nan 8.150 nan 0.000 0.446 40 R N -0.675 119.749 120.500 -0.127 0.000 2.193 40 R HA -0.028 4.311 4.340 -0.002 0.000 0.229 40 R C 2.094 178.334 176.300 -0.101 0.000 1.110 40 R CA 1.104 57.147 56.100 -0.096 0.000 0.988 40 R CB -0.265 29.962 30.300 -0.121 0.000 0.871 40 R HN 0.443 nan 8.270 nan 0.000 0.458 41 S N -0.214 115.397 115.700 -0.148 0.000 2.522 41 S HA 0.042 4.511 4.470 -0.002 0.000 0.227 41 S C -0.203 174.057 174.600 -0.567 0.000 0.986 41 S CA 0.601 58.585 58.200 -0.360 0.000 0.929 41 S CB 0.169 63.082 63.200 -0.478 0.000 0.769 41 S HN 0.078 nan 8.310 nan 0.000 0.529 42 F N 1.440 121.351 119.950 -0.065 0.000 2.359 42 F HA 0.449 4.974 4.527 -0.003 0.000 0.369 42 F C 0.821 176.613 175.800 -0.012 0.000 1.084 42 F CA -1.124 56.849 58.000 -0.045 0.000 1.096 42 F CB 0.606 39.551 39.000 -0.092 0.000 1.335 42 F HN -0.063 nan 8.300 nan 0.000 0.457 43 G N 0.788 109.641 108.800 0.087 0.000 2.340 43 G HA2 0.384 4.343 3.960 -0.002 0.000 0.245 43 G HA3 0.384 4.343 3.960 -0.002 0.000 0.245 43 G C 0.903 175.850 174.900 0.078 0.000 1.294 43 G CA 0.477 45.617 45.100 0.066 0.000 0.896 43 G HN 1.162 nan 8.290 nan 0.000 0.522 44 G N 1.724 110.576 108.800 0.087 0.000 2.279 44 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.223 44 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.223 44 G C 0.446 175.436 174.900 0.149 0.000 1.015 44 G CA 0.218 45.378 45.100 0.099 0.000 0.621 44 G HN 1.161 nan 8.290 nan 0.000 0.506 45 F N 3.044 122.978 119.950 -0.027 0.000 2.519 45 F HA 0.439 4.965 4.527 -0.000 0.000 0.375 45 F C 1.516 177.332 175.800 0.028 0.000 1.084 45 F CA 1.022 59.024 58.000 0.003 0.000 1.147 45 F CB 0.512 39.458 39.000 -0.090 0.000 1.088 45 F HN 1.264 nan 8.300 nan 0.000 0.555 46 G N 3.653 112.157 108.800 -0.493 0.000 2.166 46 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.260 46 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.260 46 G C 0.594 175.426 174.900 -0.113 0.000 0.986 46 G CA 0.743 45.614 45.100 -0.381 0.000 0.683 46 G HN 1.305 nan 8.290 nan 0.000 0.527 47 T N -3.325 111.220 114.554 -0.015 0.000 3.275 47 T HA 0.497 4.846 4.350 -0.002 0.000 0.298 47 T C 0.303 175.041 174.700 0.062 0.000 0.988 47 T CA 0.740 62.853 62.100 0.023 0.000 0.936 47 T CB 0.910 69.794 68.868 0.027 0.000 1.159 47 T HN 0.306 nan 8.240 nan 0.000 0.519 48 T N 2.213 116.824 114.554 0.095 0.000 2.758 48 T HA 0.687 5.036 4.350 -0.002 0.000 0.285 48 T C 0.609 175.348 174.700 0.065 0.000 0.981 48 T CA 0.369 62.535 62.100 0.109 0.000 0.965 48 T CB 0.908 69.891 68.868 0.193 0.000 0.927 48 T HN 0.979 nan 8.240 nan 0.000 0.448 49 G N 3.902 112.733 108.800 0.052 0.000 2.660 49 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.247 49 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.247 49 G C -0.693 174.228 174.900 0.035 0.000 1.328 49 G CA -0.450 44.674 45.100 0.040 0.000 0.884 49 G HN 0.868 nan 8.290 nan 0.000 0.531 50 D N -0.822 119.598 120.400 0.033 0.000 2.371 50 D HA 0.281 4.920 4.640 -0.002 0.000 0.242 50 D C 1.565 177.884 176.300 0.032 0.000 1.218 50 D CA 0.521 54.539 54.000 0.030 0.000 0.945 50 D CB 0.268 41.085 40.800 0.028 0.000 1.137 50 D HN 0.440 nan 8.370 nan 0.000 0.464 51 T N 0.451 115.022 114.554 0.029 0.000 2.699 51 T HA -0.167 4.182 4.350 -0.002 0.000 0.268 51 T C 1.461 176.184 174.700 0.038 0.000 1.036 51 T CA 1.435 63.553 62.100 0.031 0.000 1.147 51 T CB -0.286 68.599 68.868 0.029 0.000 0.862 51 T HN 0.408 nan 8.240 nan 0.000 0.446 52 N N 0.509 119.233 118.700 0.040 0.000 2.244 52 N HA -0.035 4.704 4.740 -0.002 0.000 0.183 52 N C 2.015 177.562 175.510 0.061 0.000 1.016 52 N CA 1.050 54.127 53.050 0.046 0.000 0.866 52 N CB -0.609 37.900 38.487 0.036 0.000 0.980 52 N HN 0.369 nan 8.380 nan 0.000 0.430 53 T N 0.769 115.359 114.554 0.059 0.000 2.857 53 T HA 0.008 4.357 4.350 -0.002 0.000 0.266 53 T C 1.953 176.696 174.700 0.072 0.000 1.048 53 T CA 0.805 62.949 62.100 0.073 0.000 1.139 53 T CB 0.082 68.986 68.868 0.058 0.000 0.874 53 T HN 0.250 nan 8.240 nan 0.000 0.455 54 R N 1.092 121.620 120.500 0.047 0.000 2.081 54 R HA 0.017 4.356 4.340 -0.002 0.000 0.235 54 R C 2.585 178.897 176.300 0.020 0.000 1.131 54 R CA 1.103 57.213 56.100 0.017 0.000 0.960 54 R CB -0.113 30.190 30.300 0.006 0.000 0.856 54 R HN 0.334 nan 8.270 nan 0.000 0.436 55 K N 0.304 120.732 120.400 0.046 0.000 2.057 55 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 55 K C 2.192 178.857 176.600 0.108 0.000 1.049 55 K CA 1.091 57.416 56.287 0.064 0.000 0.931 55 K CB -0.171 32.367 32.500 0.062 0.000 0.714 55 K HN 0.118 nan 8.250 nan 0.000 0.440 56 R N 1.642 122.224 120.500 0.136 0.000 2.096 56 R HA -0.178 4.162 4.340 -0.002 0.000 0.235 56 R C 2.195 178.675 176.300 0.300 0.000 1.127 56 R CA 1.650 57.888 56.100 0.231 0.000 0.968 56 R CB 0.001 30.439 30.300 0.230 0.000 0.861 56 R HN 0.251 nan 8.270 nan 0.000 0.440 57 E N -0.340 119.988 120.200 0.214 0.000 2.077 57 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 57 E C 1.772 178.461 176.600 0.148 0.000 0.989 57 E CA 1.473 58.022 56.400 0.249 0.000 0.800 57 E CB 0.081 29.859 29.700 0.131 0.000 0.746 57 E HN 0.182 nan 8.360 nan 0.000 0.452 58 V N 1.126 121.063 119.914 0.038 0.000 2.343 58 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 58 V C 2.428 178.662 176.094 0.233 0.000 1.051 58 V CA 1.774 64.122 62.300 0.080 0.000 1.036 58 V CB -0.703 31.157 31.823 0.062 0.000 0.654 58 V HN 0.488 nan 8.190 nan 0.000 0.451 59 A N -0.064 122.915 122.820 0.266 0.000 1.902 59 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 59 A C 2.412 180.344 177.584 0.580 0.000 1.181 59 A CA 2.077 54.344 52.037 0.383 0.000 0.623 59 A CB -0.756 18.433 19.000 0.316 0.000 0.818 59 A HN 0.560 nan 8.150 nan 0.000 0.443 60 A N -1.234 121.954 122.820 0.614 0.000 1.898 60 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 60 A C 2.056 179.909 177.584 0.450 0.000 1.181 60 A CA 1.529 53.960 52.037 0.657 0.000 0.620 60 A CB -0.698 18.725 19.000 0.706 0.000 0.819 60 A HN 0.703 nan 8.150 nan 0.000 0.442 61 F N 0.649 120.521 119.950 -0.129 0.000 2.075 61 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 61 F C 1.869 177.653 175.800 -0.026 0.000 1.113 61 F CA 1.805 59.438 58.000 -0.613 0.000 1.218 61 F CB -0.286 38.290 39.000 -0.708 0.000 0.984 61 F HN 0.126 nan 8.300 nan 0.000 0.472 62 L N -0.093 121.242 121.223 0.187 0.000 2.141 62 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 62 L C 2.765 179.816 176.870 0.303 0.000 1.094 62 L CA 0.960 55.905 54.840 0.176 0.000 0.763 62 L CB -1.131 40.983 42.059 0.092 0.000 0.908 62 L HN 0.305 nan 8.230 nan 0.000 0.437 63 A N -0.606 122.459 122.820 0.408 0.000 1.855 63 A HA -0.203 4.116 4.320 -0.002 0.000 0.215 63 A C 2.264 179.946 177.584 0.162 0.000 1.191 63 A CA 1.184 53.381 52.037 0.267 0.000 0.613 63 A CB -0.381 18.857 19.000 0.397 0.000 0.829 63 A HN 0.347 nan 8.150 nan 0.000 0.442 64 Q N -0.236 119.694 119.800 0.217 0.000 2.061 64 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 64 Q C 2.398 178.369 176.000 -0.048 0.000 0.984 64 Q CA 2.386 58.260 55.803 0.119 0.000 0.846 64 Q CB -1.116 27.719 28.738 0.161 0.000 0.902 64 Q HN 0.869 nan 8.270 nan 0.000 0.421 65 T N -1.944 112.469 114.554 -0.235 0.000 2.951 65 T HA -0.002 4.347 4.350 -0.002 0.000 0.268 65 T C 2.154 176.549 174.700 -0.508 0.000 1.073 65 T CA 1.299 63.153 62.100 -0.410 0.000 1.134 65 T CB -0.145 68.364 68.868 -0.600 0.000 0.884 65 T HN 0.010 nan 8.240 nan 0.000 0.479 66 S N 0.918 116.380 115.700 -0.397 0.000 2.368 66 S HA -0.093 4.376 4.470 -0.002 0.000 0.224 66 S C 1.832 176.032 174.600 -0.667 0.000 1.029 66 S CA 1.329 59.152 58.200 -0.628 0.000 0.988 66 S CB -0.526 62.050 63.200 -1.040 0.000 0.838 66 S HN 0.842 nan 8.310 nan 0.000 0.462 67 H N 1.865 120.649 119.070 -0.476 0.000 2.353 67 H HA -0.015 4.540 4.556 -0.002 0.000 0.300 67 H C 1.946 177.251 175.328 -0.038 0.000 1.090 67 H CA 1.793 57.813 56.048 -0.048 0.000 1.327 67 H CB -0.116 29.710 29.762 0.108 0.000 1.383 67 H HN 0.186 nan 8.280 nan 0.000 0.508 68 E N -0.400 119.633 120.200 -0.279 0.000 2.204 68 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 68 E C 1.487 177.943 176.600 -0.240 0.000 0.990 68 E CA 1.634 57.871 56.400 -0.272 0.000 0.821 68 E CB -0.228 29.352 29.700 -0.200 0.000 0.750 68 E HN 0.760 nan 8.360 nan 0.000 0.477 69 T N -2.531 111.871 114.554 -0.253 0.000 3.182 69 T HA 0.124 4.473 4.350 -0.002 0.000 0.277 69 T C 0.627 175.375 174.700 0.080 0.000 1.013 69 T CA -0.311 61.734 62.100 -0.092 0.000 0.900 69 T CB 0.223 68.912 68.868 -0.298 0.000 1.098 69 T HN -0.176 nan 8.240 nan 0.000 0.543 70 T N 1.231 115.826 114.554 0.067 0.000 2.928 70 T HA 0.444 4.793 4.350 -0.002 0.000 0.305 70 T C 1.196 176.107 174.700 0.352 0.000 1.035 70 T CA 0.424 62.673 62.100 0.248 0.000 1.145 70 T CB 0.285 69.372 68.868 0.365 0.000 0.963 70 T HN 0.484 nan 8.240 nan 0.000 0.545 71 G N 3.040 112.035 108.800 0.326 0.000 3.651 71 G HA2 0.480 4.439 3.960 -0.002 0.000 0.279 71 G HA3 0.480 4.439 3.960 -0.002 0.000 0.279 71 G C 0.516 175.433 174.900 0.029 0.000 1.024 71 G CA -0.055 45.174 45.100 0.215 0.000 0.813 71 G HN 0.945 nan 8.290 nan 0.000 0.518 72 G N -0.609 108.272 108.800 0.136 0.000 2.451 72 G HA2 0.743 4.702 3.960 -0.002 0.000 0.303 72 G HA3 0.743 4.702 3.960 -0.002 0.000 0.303 72 G C -0.470 174.337 174.900 -0.154 0.000 1.166 72 G CA 0.234 45.285 45.100 -0.081 0.000 0.884 72 G HN 0.777 nan 8.290 nan 0.000 0.514 73 A N -0.407 122.257 122.820 -0.259 0.000 2.581 73 A HA 0.844 5.163 4.320 -0.002 0.000 0.290 73 A C -0.070 177.386 177.584 -0.214 0.000 1.119 73 A CA -0.107 51.811 52.037 -0.198 0.000 0.670 73 A CB 0.671 19.561 19.000 -0.183 0.000 1.280 73 A HN 2.145 nan 8.150 nan 0.000 0.425 74 A N -0.450 122.276 122.820 -0.158 0.000 2.524 74 A HA 0.512 4.831 4.320 -0.002 0.000 0.250 74 A C 1.516 179.024 177.584 -0.127 0.000 1.078 74 A CA 1.149 53.105 52.037 -0.135 0.000 0.761 74 A CB -0.891 18.056 19.000 -0.088 0.000 1.012 74 A HN 2.833 nan 8.150 nan 0.000 0.500 75 G N 1.988 110.719 108.800 -0.115 0.000 2.213 75 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.236 75 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.236 75 G C 0.596 175.426 174.900 -0.117 0.000 0.991 75 G CA 0.271 45.313 45.100 -0.096 0.000 0.629 75 G HN 1.161 nan 8.290 nan 0.000 0.517 76 S N 2.233 117.822 115.700 -0.185 0.000 2.573 76 S HA 0.426 4.895 4.470 -0.002 0.000 0.277 76 S C -1.962 172.626 174.600 -0.020 0.000 1.346 76 S CA -0.301 57.742 58.200 -0.261 0.000 1.034 76 S CB 0.908 63.773 63.200 -0.557 0.000 0.879 76 S HN 0.265 nan 8.310 nan 0.000 0.528 77 P HA 0.109 nan 4.420 nan 0.000 0.264 77 P C -0.121 177.385 177.300 0.345 0.000 1.193 77 P CA 0.482 63.703 63.100 0.201 0.000 0.763 77 P CB 0.195 32.022 31.700 0.211 0.000 0.810 78 D N 1.429 121.970 120.400 0.234 0.000 3.077 78 D HA -0.153 4.486 4.640 -0.002 0.000 0.212 78 D C 0.742 177.152 176.300 0.183 0.000 1.125 78 D CA 2.004 56.137 54.000 0.222 0.000 0.970 78 D CB -1.591 39.389 40.800 0.301 0.000 1.110 78 D HN 0.826 nan 8.370 nan 0.000 0.419 79 G N -0.154 108.725 108.800 0.132 0.000 2.781 79 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.683 79 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.683 79 G C -1.581 173.299 174.900 -0.033 0.000 1.390 79 G CA -0.183 44.917 45.100 -0.001 0.000 0.850 79 G HN 0.035 nan 8.290 nan 0.000 0.557 80 P HA -0.092 nan 4.420 nan 0.000 0.220 80 P C 0.862 177.825 177.300 -0.562 0.000 1.148 80 P CA 1.641 64.439 63.100 -0.504 0.000 0.803 80 P CB -0.051 31.161 31.700 -0.814 0.000 0.782 81 Y N -0.404 119.748 120.300 -0.246 0.000 2.470 81 Y HA 0.437 4.986 4.550 -0.002 0.000 0.302 81 Y C 2.048 177.983 175.900 0.058 0.000 1.194 81 Y CA -0.265 57.493 58.100 -0.570 0.000 1.271 81 Y CB -0.904 37.189 38.460 -0.611 0.000 1.092 81 Y HN 0.003 nan 8.280 nan 0.000 0.513 82 A N -2.363 120.647 122.820 0.317 0.000 2.508 82 A HA 0.240 4.559 4.320 -0.002 0.000 0.257 82 A C 0.227 177.940 177.584 0.215 0.000 1.226 82 A CA -0.357 51.860 52.037 0.300 0.000 0.947 82 A CB -0.409 18.723 19.000 0.220 0.000 1.079 82 A HN 0.496 nan 8.150 nan 0.000 0.531 83 W N 0.470 121.999 121.300 0.382 0.000 2.862 83 W HA 0.445 5.105 4.660 0.000 0.000 0.426 83 W C 1.124 177.847 176.519 0.340 0.000 0.950 83 W CA -0.507 57.024 57.345 0.310 0.000 2.150 83 W CB 0.156 29.703 29.460 0.145 0.000 1.161 83 W HN 0.339 nan 8.180 nan 0.000 0.696 84 G N -0.987 108.135 108.800 0.537 0.000 2.569 84 G HA2 0.144 4.103 3.960 -0.002 0.000 0.249 84 G HA3 0.144 4.103 3.960 -0.002 0.000 0.249 84 G C -0.440 174.602 174.900 0.236 0.000 1.216 84 G CA -0.005 45.225 45.100 0.217 0.000 0.845 84 G HN 0.353 nan 8.290 nan 0.000 0.568 85 Y N -1.508 118.714 120.300 -0.131 0.000 3.929 85 Y HA -0.241 4.309 4.550 0.000 0.000 0.225 85 Y C 2.074 178.019 175.900 0.076 0.000 1.200 85 Y CA 0.286 58.275 58.100 -0.185 0.000 1.791 85 Y CB -1.834 36.387 38.460 -0.399 0.000 1.561 85 Y HN 0.615 nan 8.280 nan 0.000 0.657 86 c N -0.616 118.060 118.600 0.127 0.000 2.492 86 c HA 0.174 4.743 4.570 -0.002 0.000 0.279 86 c C 1.196 175.144 174.090 -0.237 0.000 1.335 86 c CA 0.275 56.575 56.329 -0.049 0.000 1.734 86 c CB -0.721 41.690 42.510 -0.165 0.000 2.027 86 c HN 0.262 nan 8.230 nan 0.000 0.496 87 F N -0.325 119.736 119.950 0.184 0.000 2.470 87 F HA 0.474 5.000 4.527 -0.001 0.000 0.329 87 F C 0.806 176.702 175.800 0.160 0.000 1.072 87 F CA -0.486 57.585 58.000 0.118 0.000 0.989 87 F CB 1.336 40.356 39.000 0.034 0.000 1.193 87 F HN -0.200 nan 8.300 nan 0.000 0.481 88 V N -0.908 119.161 119.914 0.259 0.000 3.013 88 V HA 0.089 4.208 4.120 -0.002 0.000 0.238 88 V C 0.487 176.623 176.094 0.071 0.000 1.161 88 V CA 0.946 63.294 62.300 0.079 0.000 1.170 88 V CB 0.407 32.052 31.823 -0.297 0.000 0.917 88 V HN 0.849 nan 8.190 nan 0.000 0.478 89 T N -1.710 112.888 114.554 0.075 0.000 2.924 89 T HA 0.540 4.890 4.350 -0.002 0.000 0.291 89 T C -0.469 174.212 174.700 -0.031 0.000 1.045 89 T CA -0.509 61.629 62.100 0.062 0.000 1.015 89 T CB 2.431 71.337 68.868 0.064 0.000 1.103 89 T HN 0.264 nan 8.240 nan 0.000 0.496 90 E N 0.429 120.605 120.200 -0.040 0.000 2.413 90 E HA 0.057 4.407 4.350 -0.002 0.000 0.263 90 E C 0.938 177.383 176.600 -0.258 0.000 1.015 90 E CA -0.791 55.527 56.400 -0.136 0.000 0.916 90 E CB 0.577 30.249 29.700 -0.046 0.000 0.947 90 E HN 0.462 nan 8.360 nan 0.000 0.440 91 R N 2.318 122.649 120.500 -0.282 0.000 2.075 91 R HA -0.072 4.267 4.340 -0.002 0.000 0.232 91 R C 0.232 176.388 176.300 -0.240 0.000 1.126 91 R CA 0.830 56.759 56.100 -0.284 0.000 0.963 91 R CB -0.620 29.502 30.300 -0.297 0.000 0.858 91 R HN 0.511 nan 8.270 nan 0.000 0.435 92 D N 1.564 121.843 120.400 -0.201 0.000 2.316 92 D HA 0.096 4.736 4.640 -0.002 0.000 0.245 92 D C -0.194 175.960 176.300 -0.242 0.000 1.171 92 D CA 0.037 53.935 54.000 -0.170 0.000 0.856 92 D CB 0.767 41.511 40.800 -0.093 0.000 1.090 92 D HN -0.032 nan 8.370 nan 0.000 0.476 93 K N 1.429 121.647 120.400 -0.304 0.000 2.514 93 K HA 0.064 4.383 4.320 -0.002 0.000 0.207 93 K C 1.308 177.829 176.600 -0.133 0.000 1.035 93 K CA -0.075 55.952 56.287 -0.433 0.000 1.113 93 K CB 0.531 32.651 32.500 -0.634 0.000 0.846 93 K HN 0.276 nan 8.250 nan 0.000 0.491 94 S N -0.244 115.399 115.700 -0.094 0.000 2.501 94 S HA 0.023 4.492 4.470 -0.002 0.000 0.220 94 S C 0.744 175.305 174.600 -0.064 0.000 0.997 94 S CA -0.032 58.130 58.200 -0.063 0.000 0.919 94 S CB -0.082 63.075 63.200 -0.071 0.000 0.778 94 S HN 0.127 nan 8.310 nan 0.000 0.523 95 N N 1.823 120.467 118.700 -0.093 0.000 2.422 95 N HA 0.328 5.067 4.740 -0.002 0.000 0.266 95 N C 0.352 175.786 175.510 -0.127 0.000 1.007 95 N CA -0.196 52.703 53.050 -0.253 0.000 0.941 95 N CB 1.284 39.401 38.487 -0.616 0.000 1.115 95 N HN 0.217 nan 8.380 nan 0.000 0.492 96 K N 2.599 122.948 120.400 -0.085 0.000 2.217 96 K HA -0.060 4.259 4.320 -0.002 0.000 0.202 96 K C -0.456 176.262 176.600 0.196 0.000 1.051 96 K CA 0.486 56.804 56.287 0.052 0.000 0.952 96 K CB -0.117 32.411 32.500 0.047 0.000 0.736 96 K HN 0.620 nan 8.250 nan 0.000 0.453 97 Y N -1.156 119.175 120.300 0.052 0.000 3.168 97 Y HA -0.278 4.272 4.550 -0.001 0.000 0.207 97 Y C -0.524 175.441 175.900 0.108 0.000 1.280 97 Y CA -0.240 57.869 58.100 0.015 0.000 1.235 97 Y CB -2.605 35.725 38.460 -0.217 0.000 1.370 97 Y HN 0.098 nan 8.280 nan 0.000 0.537 98 c N 1.626 120.356 118.600 0.217 0.000 2.255 98 c HA 0.404 4.973 4.570 -0.002 0.000 0.326 98 c C 0.555 174.745 174.090 0.166 0.000 1.258 98 c CA -0.927 55.492 56.329 0.150 0.000 1.676 98 c CB -0.111 42.474 42.510 0.125 0.000 2.314 98 c HN 0.335 nan 8.230 nan 0.000 0.509 99 D N 5.533 126.058 120.400 0.209 0.000 2.255 99 D HA 0.232 4.871 4.640 -0.002 0.000 0.249 99 D C -1.063 175.307 176.300 0.117 0.000 1.078 99 D CA -0.937 53.188 54.000 0.209 0.000 0.896 99 D CB 0.900 41.902 40.800 0.336 0.000 1.194 99 D HN 0.322 nan 8.370 nan 0.000 0.429 100 P HA -0.197 nan 4.420 nan 0.000 0.217 100 P C 1.260 178.579 177.300 0.032 0.000 1.148 100 P CA 1.170 64.297 63.100 0.045 0.000 0.834 100 P CB 0.176 31.895 31.700 0.032 0.000 0.783 101 G N -1.386 107.430 108.800 0.026 0.000 2.650 101 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.214 101 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.214 101 G C 0.448 175.361 174.900 0.022 0.000 1.136 101 G CA 0.435 45.542 45.100 0.012 0.000 0.789 101 G HN 0.291 nan 8.290 nan 0.000 0.536 102 T N 1.711 116.288 114.554 0.040 0.000 2.918 102 T HA 0.510 4.859 4.350 -0.002 0.000 0.286 102 T C -2.498 172.201 174.700 -0.002 0.000 1.026 102 T CA -1.018 61.098 62.100 0.026 0.000 1.031 102 T CB 2.568 71.469 68.868 0.055 0.000 1.046 102 T HN -0.120 nan 8.240 nan 0.000 0.479 103 P HA 0.206 nan 4.420 nan 0.000 0.269 103 P C -0.660 176.627 177.300 -0.022 0.000 1.215 103 P CA -0.262 62.835 63.100 -0.004 0.000 0.780 103 P CB 0.448 32.152 31.700 0.007 0.000 0.898 104 c N 3.652 122.272 118.600 0.033 0.000 3.418 104 c HA 0.363 4.932 4.570 -0.002 0.000 0.238 104 c C -2.521 171.634 174.090 0.109 0.000 1.205 104 c CA -1.791 54.598 56.329 0.100 0.000 1.376 104 c CB -1.186 41.378 42.510 0.090 0.000 1.826 104 c HN 0.442 nan 8.230 nan 0.000 0.513 105 P HA 0.205 nan 4.420 nan 0.000 0.266 105 P C -0.044 177.282 177.300 0.044 0.000 1.193 105 P CA 0.498 63.638 63.100 0.067 0.000 0.770 105 P CB 0.576 32.315 31.700 0.066 0.000 0.836 106 A N 2.501 125.334 122.820 0.022 0.000 2.546 106 A HA 0.415 4.734 4.320 -0.002 0.000 0.243 106 A C 1.486 179.063 177.584 -0.012 0.000 1.063 106 A CA 0.549 52.590 52.037 0.007 0.000 0.757 106 A CB -1.240 17.763 19.000 0.004 0.000 0.991 106 A HN 0.953 nan 8.150 nan 0.000 0.503 107 G N 1.642 110.428 108.800 -0.022 0.000 2.143 107 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.248 107 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.248 107 G C 0.068 174.912 174.900 -0.093 0.000 0.991 107 G CA 0.623 45.696 45.100 -0.044 0.000 0.689 107 G HN 0.740 nan 8.290 nan 0.000 0.522 108 K N 0.329 120.652 120.400 -0.128 0.000 2.207 108 K HA 0.765 5.084 4.320 -0.002 0.000 0.255 108 K C -0.365 175.962 176.600 -0.455 0.000 0.941 108 K CA -0.500 55.600 56.287 -0.311 0.000 0.825 108 K CB 2.023 34.349 32.500 -0.291 0.000 1.119 108 K HN 0.126 nan 8.250 nan 0.000 0.430 109 S N 1.182 116.449 115.700 -0.722 0.000 2.568 109 S HA 0.490 4.959 4.470 -0.002 0.000 0.293 109 S C -0.829 173.047 174.600 -1.206 0.000 1.089 109 S CA -0.617 57.196 58.200 -0.645 0.000 0.945 109 S CB 0.729 63.787 63.200 -0.237 0.000 1.077 109 S HN 0.497 nan 8.310 nan 0.000 0.485 110 Y N 0.954 121.009 120.300 -0.409 0.000 2.722 110 Y HA 0.284 4.833 4.550 -0.002 0.000 0.314 110 Y C 0.040 175.739 175.900 -0.336 0.000 1.008 110 Y CA -1.118 56.603 58.100 -0.632 0.000 1.294 110 Y CB -0.496 37.634 38.460 -0.549 0.000 1.231 110 Y HN 0.690 nan 8.280 nan 0.000 0.558 111 Y N -1.311 118.992 120.300 0.004 0.000 2.296 111 Y HA 0.602 5.151 4.550 -0.002 0.000 0.343 111 Y C 1.102 176.963 175.900 -0.065 0.000 1.292 111 Y CA -1.935 56.158 58.100 -0.012 0.000 1.490 111 Y CB -0.013 38.512 38.460 0.108 0.000 1.359 111 Y HN 0.218 nan 8.280 nan 0.000 0.599 112 G N 1.673 110.543 108.800 0.117 0.000 2.305 112 G HA2 0.364 4.323 3.960 -0.002 0.000 0.243 112 G HA3 0.364 4.323 3.960 -0.002 0.000 0.243 112 G C -0.434 174.569 174.900 0.172 0.000 1.288 112 G CA -0.717 44.423 45.100 0.067 0.000 0.901 112 G HN 0.698 nan 8.290 nan 0.000 0.516 113 R N 1.251 121.815 120.500 0.107 0.000 2.626 113 R HA 0.643 4.982 4.340 -0.002 0.000 0.274 113 R C 0.248 176.582 176.300 0.057 0.000 1.031 113 R CA -0.024 56.139 56.100 0.106 0.000 0.898 113 R CB 2.132 32.513 30.300 0.135 0.000 1.222 113 R HN 1.381 nan 8.270 nan 0.000 0.455 114 G N 2.402 111.259 108.800 0.096 0.000 2.760 114 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.246 114 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.246 114 G C -2.181 172.739 174.900 0.033 0.000 1.359 114 G CA -0.852 44.334 45.100 0.144 0.000 0.861 114 G HN 0.431 nan 8.290 nan 0.000 0.541 115 P HA 0.002 nan 4.420 nan 0.000 0.218 115 P C 1.709 178.839 177.300 -0.282 0.000 1.148 115 P CA 1.393 64.287 63.100 -0.344 0.000 0.822 115 P CB 0.123 31.676 31.700 -0.246 0.000 0.784 116 I N -1.587 118.890 120.570 -0.156 0.000 3.928 116 I HA 0.114 4.283 4.170 -0.002 0.000 0.335 116 I C 0.037 176.038 176.117 -0.193 0.000 1.325 116 I CA 0.076 61.261 61.300 -0.192 0.000 1.107 116 I CB -0.689 37.203 38.000 -0.180 0.000 1.014 116 I HN -0.192 nan 8.210 nan 0.000 0.400 117 Q N 0.641 120.359 119.800 -0.136 0.000 2.439 117 Q HA -0.215 4.124 4.340 -0.002 0.000 0.325 117 Q C -0.052 175.872 176.000 -0.126 0.000 1.372 117 Q CA 0.417 56.159 55.803 -0.103 0.000 0.909 117 Q CB -1.930 26.744 28.738 -0.107 0.000 1.167 117 Q HN 0.365 nan 8.270 nan 0.000 0.418 118 L N 0.722 121.860 121.223 -0.141 0.000 2.601 118 L HA 0.019 4.358 4.340 -0.002 0.000 0.277 118 L C 0.239 177.062 176.870 -0.078 0.000 1.219 118 L CA 1.482 56.197 54.840 -0.207 0.000 0.915 118 L CB 0.603 42.414 42.059 -0.413 0.000 1.160 118 L HN 0.264 nan 8.230 nan 0.000 0.494 119 T N 4.453 118.977 114.554 -0.051 0.000 2.903 119 T HA 0.579 4.928 4.350 -0.002 0.000 0.299 119 T C -1.498 173.169 174.700 -0.054 0.000 1.093 119 T CA -0.650 61.385 62.100 -0.108 0.000 1.002 119 T CB 1.251 69.811 68.868 -0.513 0.000 1.127 119 T HN 0.690 nan 8.240 nan 0.000 0.488 120 H N 1.617 120.641 119.070 -0.078 0.000 4.707 120 H HA -0.126 4.429 4.556 -0.002 0.000 0.283 120 H C 0.615 175.761 175.328 -0.304 0.000 0.601 120 H CA 0.263 56.170 56.048 -0.234 0.000 0.759 120 H CB -0.224 29.083 29.762 -0.757 0.000 0.991 120 H HN 0.859 nan 8.280 nan 0.000 0.317 121 N N 2.706 121.165 118.700 -0.402 0.000 2.137 121 N HA -0.210 4.529 4.740 -0.002 0.000 0.190 121 N C 1.734 177.067 175.510 -0.296 0.000 1.017 121 N CA 2.701 55.236 53.050 -0.857 0.000 0.859 121 N CB -0.895 36.956 38.487 -1.060 0.000 1.002 121 N HN 0.752 nan 8.380 nan 0.000 0.428 122 Y N -0.515 119.763 120.300 -0.036 0.000 2.352 122 Y HA 0.179 4.728 4.550 -0.002 0.000 0.292 122 Y C 1.741 177.690 175.900 0.081 0.000 1.136 122 Y CA 0.799 58.907 58.100 0.013 0.000 1.227 122 Y CB -0.841 37.628 38.460 0.015 0.000 0.991 122 Y HN -0.083 nan 8.280 nan 0.000 0.545 123 N N -0.226 118.410 118.700 -0.107 0.000 2.300 123 N HA -0.133 4.606 4.740 -0.002 0.000 0.179 123 N C 1.425 176.961 175.510 0.044 0.000 1.016 123 N CA 1.223 54.318 53.050 0.074 0.000 0.876 123 N CB -0.566 37.928 38.487 0.013 0.000 0.979 123 N HN 0.437 nan 8.380 nan 0.000 0.432 124 Y N 1.526 121.781 120.300 -0.076 0.000 2.242 124 Y HA -0.037 4.512 4.550 -0.001 0.000 0.291 124 Y C 2.415 178.273 175.900 -0.070 0.000 1.137 124 Y CA 1.054 59.129 58.100 -0.042 0.000 1.181 124 Y CB -0.520 37.969 38.460 0.050 0.000 0.989 124 Y HN 0.027 nan 8.280 nan 0.000 0.527 125 A N -0.189 122.684 122.820 0.088 0.000 1.877 125 A HA -0.249 4.070 4.320 -0.002 0.000 0.216 125 A C 2.145 179.719 177.584 -0.016 0.000 1.186 125 A CA 1.833 53.890 52.037 0.034 0.000 0.620 125 A CB -0.686 18.338 19.000 0.040 0.000 0.822 125 A HN 0.497 nan 8.150 nan 0.000 0.443 126 Q N -0.851 118.951 119.800 0.003 0.000 2.020 126 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 126 Q C 2.513 178.281 176.000 -0.386 0.000 0.982 126 Q CA 1.440 57.219 55.803 -0.040 0.000 0.838 126 Q CB -0.379 28.461 28.738 0.171 0.000 0.899 126 Q HN 0.676 nan 8.270 nan 0.000 0.423 127 A N 0.864 123.303 122.820 -0.634 0.000 1.908 127 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 127 A C 2.265 179.485 177.584 -0.607 0.000 1.181 127 A CA 1.778 53.142 52.037 -1.123 0.000 0.627 127 A CB -1.246 17.334 19.000 -0.701 0.000 0.818 127 A HN 0.511 nan 8.150 nan 0.000 0.445 128 G N -0.837 107.785 108.800 -0.298 0.000 2.446 128 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 128 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 128 G C 1.789 176.599 174.900 -0.149 0.000 1.168 128 G CA 0.967 45.974 45.100 -0.155 0.000 0.771 128 G HN 0.531 nan 8.290 nan 0.000 0.551 129 R N 0.205 120.620 120.500 -0.142 0.000 2.096 129 R HA 0.022 4.361 4.340 -0.002 0.000 0.235 129 R C 2.980 179.216 176.300 -0.108 0.000 1.127 129 R CA 1.117 57.162 56.100 -0.091 0.000 0.968 129 R CB -0.243 30.029 30.300 -0.048 0.000 0.861 129 R HN 0.375 nan 8.270 nan 0.000 0.440 130 A N 0.507 123.203 122.820 -0.206 0.000 1.929 130 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 130 A C 1.947 179.453 177.584 -0.131 0.000 1.176 130 A CA 0.896 52.840 52.037 -0.154 0.000 0.628 130 A CB -0.175 18.663 19.000 -0.271 0.000 0.816 130 A HN 0.199 nan 8.150 nan 0.000 0.444 131 L N -1.304 119.802 121.223 -0.194 0.000 2.509 131 L HA 0.209 4.549 4.340 -0.002 0.000 0.222 131 L C 1.519 178.343 176.870 -0.076 0.000 1.123 131 L CA 0.487 55.264 54.840 -0.105 0.000 0.856 131 L CB -0.294 41.711 42.059 -0.089 0.000 0.985 131 L HN 0.547 nan 8.230 nan 0.000 0.456 132 G N 1.090 109.845 108.800 -0.075 0.000 2.225 132 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.264 132 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.264 132 G C -0.223 174.656 174.900 -0.036 0.000 1.060 132 G CA 0.156 45.226 45.100 -0.049 0.000 0.833 132 G HN 0.135 nan 8.290 nan 0.000 0.498 133 V N -0.412 119.479 119.914 -0.037 0.000 2.789 133 V HA 0.512 4.631 4.120 -0.002 0.000 0.311 133 V C -0.313 175.777 176.094 -0.006 0.000 1.073 133 V CA -0.906 61.385 62.300 -0.015 0.000 0.921 133 V CB 2.097 33.917 31.823 -0.006 0.000 1.009 133 V HN 0.284 nan 8.190 nan 0.000 0.426 134 D N 3.216 123.622 120.400 0.011 0.000 2.455 134 D HA 0.214 4.853 4.640 -0.002 0.000 0.234 134 D C 0.817 177.149 176.300 0.053 0.000 1.224 134 D CA 0.207 54.222 54.000 0.025 0.000 0.999 134 D CB 0.492 41.306 40.800 0.023 0.000 1.072 134 D HN 0.492 nan 8.370 nan 0.000 0.514 135 L N 3.314 124.582 121.223 0.074 0.000 2.509 135 L HA 0.006 4.345 4.340 -0.002 0.000 0.222 135 L C 1.982 178.986 176.870 0.224 0.000 1.123 135 L CA -0.168 54.767 54.840 0.158 0.000 0.856 135 L CB 0.078 42.246 42.059 0.182 0.000 0.985 135 L HN 0.441 nan 8.230 nan 0.000 0.456 136 I N 0.564 121.231 120.570 0.162 0.000 2.286 136 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 136 I C 1.945 178.170 176.117 0.180 0.000 1.104 136 I CA 1.399 62.811 61.300 0.188 0.000 1.397 136 I CB -0.610 37.438 38.000 0.080 0.000 1.072 136 I HN 0.367 nan 8.210 nan 0.000 0.417 137 N N 1.076 119.833 118.700 0.095 0.000 2.424 137 N HA -0.004 4.735 4.740 -0.002 0.000 0.178 137 N C 0.171 175.691 175.510 0.017 0.000 1.060 137 N CA 0.435 53.516 53.050 0.051 0.000 0.901 137 N CB 0.132 38.640 38.487 0.034 0.000 0.979 137 N HN 0.397 nan 8.380 nan 0.000 0.451 138 N N 0.946 119.665 118.700 0.032 0.000 2.679 138 N HA 0.147 4.886 4.740 -0.002 0.000 0.302 138 N C -2.053 173.473 175.510 0.026 0.000 1.941 138 N CA -0.841 52.216 53.050 0.011 0.000 0.875 138 N CB 1.753 40.256 38.487 0.026 0.000 1.278 138 N HN 0.137 nan 8.380 nan 0.000 0.490 139 P HA -0.097 nan 4.420 nan 0.000 0.220 139 P C 0.565 177.865 177.300 0.001 0.000 1.148 139 P CA 1.032 64.110 63.100 -0.036 0.000 0.803 139 P CB 0.476 31.825 31.700 -0.584 0.000 0.782 140 D N -0.092 120.263 120.400 -0.075 0.000 2.350 140 D HA -0.041 4.598 4.640 -0.002 0.000 0.216 140 D C 2.029 178.348 176.300 0.033 0.000 0.968 140 D CA 0.537 54.514 54.000 -0.039 0.000 0.894 140 D CB -0.118 40.650 40.800 -0.054 0.000 0.909 140 D HN 0.270 nan 8.370 nan 0.000 0.520 141 L N 0.662 121.923 121.223 0.064 0.000 2.131 141 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 141 L C 2.390 179.342 176.870 0.138 0.000 1.092 141 L CA 0.575 55.472 54.840 0.095 0.000 0.759 141 L CB -0.221 41.890 42.059 0.086 0.000 0.903 141 L HN -0.048 nan 8.230 nan 0.000 0.435 142 V N -0.339 119.659 119.914 0.140 0.000 2.759 142 V HA -0.185 3.934 4.120 -0.002 0.000 0.256 142 V C 2.136 178.333 176.094 0.171 0.000 1.080 142 V CA 1.589 63.979 62.300 0.151 0.000 1.101 142 V CB -0.660 31.228 31.823 0.109 0.000 0.698 142 V HN 0.495 nan 8.190 nan 0.000 0.477 143 A N -1.019 121.849 122.820 0.081 0.000 2.431 143 A HA 0.259 4.578 4.320 -0.002 0.000 0.239 143 A C 2.125 179.564 177.584 -0.241 0.000 1.230 143 A CA -0.017 51.941 52.037 -0.132 0.000 0.928 143 A CB 0.124 19.051 19.000 -0.121 0.000 1.006 143 A HN 0.428 nan 8.150 nan 0.000 0.520 144 R N -0.789 119.775 120.500 0.107 0.000 2.310 144 R HA 0.103 4.442 4.340 -0.002 0.000 0.199 144 R C -0.533 176.018 176.300 0.418 0.000 0.891 144 R CA 0.088 56.311 56.100 0.205 0.000 1.060 144 R CB 0.466 30.820 30.300 0.090 0.000 1.188 144 R HN 0.307 nan 8.270 nan 0.000 0.607 145 D N 0.766 121.364 120.400 0.331 0.000 2.412 145 D HA 0.235 4.874 4.640 -0.002 0.000 0.224 145 D C 0.577 176.952 176.300 0.126 0.000 1.093 145 D CA -0.107 54.011 54.000 0.197 0.000 0.850 145 D CB 1.767 42.643 40.800 0.127 0.000 1.046 145 D HN 0.115 nan 8.370 nan 0.000 0.507 146 A N 3.553 126.263 122.820 -0.185 0.000 1.972 146 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 146 A C 2.161 179.747 177.584 0.004 0.000 1.169 146 A CA 1.105 52.817 52.037 -0.541 0.000 0.635 146 A CB -0.243 18.306 19.000 -0.752 0.000 0.810 146 A HN 0.507 nan 8.150 nan 0.000 0.446 147 V N 0.042 119.993 119.914 0.061 0.000 2.307 147 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 147 V C 2.395 178.594 176.094 0.175 0.000 1.045 147 V CA 1.952 64.332 62.300 0.133 0.000 1.024 147 V CB -0.579 31.276 31.823 0.054 0.000 0.651 147 V HN 0.581 nan 8.190 nan 0.000 0.449 148 I N -0.360 120.289 120.570 0.133 0.000 2.286 148 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 148 I C 2.705 178.928 176.117 0.176 0.000 1.115 148 I CA 1.573 62.957 61.300 0.140 0.000 1.392 148 I CB -0.355 37.709 38.000 0.107 0.000 1.065 148 I HN 0.294 nan 8.210 nan 0.000 0.418 149 S N 0.608 116.421 115.700 0.187 0.000 2.353 149 S HA -0.198 4.271 4.470 -0.002 0.000 0.222 149 S C 1.937 176.650 174.600 0.188 0.000 1.035 149 S CA 1.694 60.008 58.200 0.190 0.000 1.025 149 S CB -0.289 63.066 63.200 0.258 0.000 0.902 149 S HN 0.302 nan 8.310 nan 0.000 0.440 150 F N 1.676 121.785 119.950 0.265 0.000 2.186 150 F HA 0.061 4.589 4.527 0.002 0.000 0.299 150 F C 2.349 178.277 175.800 0.213 0.000 1.090 150 F CA 1.090 59.271 58.000 0.301 0.000 1.307 150 F CB -0.285 38.892 39.000 0.294 0.000 1.019 150 F HN 0.150 nan 8.300 nan 0.000 0.489 151 K N -0.316 120.312 120.400 0.380 0.000 2.097 151 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 151 K C 2.149 178.946 176.600 0.328 0.000 1.049 151 K CA 1.942 58.458 56.287 0.381 0.000 0.933 151 K CB -0.609 32.109 32.500 0.364 0.000 0.717 151 K HN 0.393 nan 8.250 nan 0.000 0.442 152 T N -0.963 113.753 114.554 0.270 0.000 2.788 152 T HA -0.076 4.273 4.350 -0.002 0.000 0.268 152 T C 2.078 177.003 174.700 0.375 0.000 1.044 152 T CA 1.095 63.363 62.100 0.280 0.000 1.139 152 T CB -0.188 68.746 68.868 0.111 0.000 0.867 152 T HN 0.164 nan 8.240 nan 0.000 0.454 153 A N 1.435 124.441 122.820 0.311 0.000 1.897 153 A HA 0.250 4.569 4.320 -0.002 0.000 0.215 153 A C 2.379 180.216 177.584 0.421 0.000 1.181 153 A CA 1.078 53.339 52.037 0.374 0.000 0.620 153 A CB -0.680 18.561 19.000 0.402 0.000 0.821 153 A HN 0.569 nan 8.150 nan 0.000 0.443 154 I N -2.177 118.449 120.570 0.093 0.000 2.315 154 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 154 I C 2.362 178.102 176.117 -0.630 0.000 1.117 154 I CA 1.275 62.255 61.300 -0.533 0.000 1.404 154 I CB -0.308 36.988 38.000 -1.173 0.000 1.071 154 I HN 0.728 nan 8.210 nan 0.000 0.419 155 W N 1.854 122.783 121.300 -0.617 0.000 2.335 155 W HA -0.312 4.346 4.660 -0.002 0.000 0.311 155 W C 2.328 178.807 176.519 -0.066 0.000 1.213 155 W CA 1.427 58.583 57.345 -0.314 0.000 1.274 155 W CB -0.741 28.763 29.460 0.073 0.000 1.148 155 W HN 0.138 nan 8.180 nan 0.000 0.498 156 F N 0.345 120.115 119.950 -0.300 0.000 2.095 156 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 156 F C 2.336 177.940 175.800 -0.327 0.000 1.104 156 F CA 2.598 60.284 58.000 -0.523 0.000 1.232 156 F CB -1.089 37.861 39.000 -0.083 0.000 0.987 156 F HN 0.130 nan 8.300 nan 0.000 0.475 157 W N 0.567 121.777 121.300 -0.151 0.000 2.342 157 W HA -0.225 4.434 4.660 -0.001 0.000 0.297 157 W C 1.548 177.927 176.519 -0.234 0.000 1.213 157 W CA 1.398 58.696 57.345 -0.079 0.000 1.251 157 W CB -0.208 29.358 29.460 0.175 0.000 1.136 157 W HN 0.044 nan 8.180 nan 0.000 0.526 158 M N 0.348 119.829 119.600 -0.200 0.000 2.561 158 M HA 0.066 4.545 4.480 -0.002 0.000 0.238 158 M C 0.068 176.166 176.300 -0.336 0.000 1.131 158 M CA 0.842 56.010 55.300 -0.220 0.000 1.046 158 M CB -1.023 31.473 32.600 -0.172 0.000 1.532 158 M HN -0.348 nan 8.290 nan 0.000 0.497 159 T N 4.244 118.446 114.554 -0.586 0.000 2.743 159 T HA 0.395 4.744 4.350 -0.002 0.000 0.292 159 T C -2.292 172.076 174.700 -0.552 0.000 0.972 159 T CA -1.099 60.642 62.100 -0.598 0.000 0.967 159 T CB 1.595 69.883 68.868 -0.966 0.000 0.926 159 T HN 0.124 nan 8.240 nan 0.000 0.459 160 P HA 0.315 nan 4.420 nan 0.000 0.277 160 P C -1.076 176.052 177.300 -0.286 0.000 1.240 160 P CA -0.666 62.232 63.100 -0.336 0.000 0.798 160 P CB 1.012 32.582 31.700 -0.217 0.000 0.979 161 Q N 0.912 120.538 119.800 -0.291 0.000 2.309 161 Q HA 0.440 4.779 4.340 -0.002 0.000 0.254 161 Q C 0.571 176.469 176.000 -0.169 0.000 0.938 161 Q CA -0.501 55.182 55.803 -0.200 0.000 0.789 161 Q CB 1.961 30.580 28.738 -0.197 0.000 1.313 161 Q HN 0.822 nan 8.270 nan 0.000 0.438 162 G N 3.815 112.554 108.800 -0.102 0.000 2.660 162 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.321 162 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.321 162 G C 0.622 175.479 174.900 -0.072 0.000 1.246 162 G CA 0.889 45.948 45.100 -0.068 0.000 1.000 162 G HN 0.825 nan 8.290 nan 0.000 0.550 163 N N 1.484 120.154 118.700 -0.050 0.000 2.515 163 N HA 0.043 4.783 4.740 -0.002 0.000 0.185 163 N C 0.557 175.975 175.510 -0.155 0.000 1.109 163 N CA 1.181 54.233 53.050 0.003 0.000 0.903 163 N CB 0.037 38.599 38.487 0.125 0.000 0.969 163 N HN 0.719 nan 8.380 nan 0.000 0.450 164 K N 2.033 122.193 120.400 -0.400 0.000 2.227 164 K HA 0.325 4.644 4.320 -0.002 0.000 0.280 164 K C -2.298 173.907 176.600 -0.658 0.000 1.041 164 K CA -1.811 53.967 56.287 -0.849 0.000 0.905 164 K CB 1.472 33.456 32.500 -0.861 0.000 1.068 164 K HN 0.168 nan 8.250 nan 0.000 0.470 165 P HA 0.016 nan 4.420 nan 0.000 0.277 165 P C -0.540 176.373 177.300 -0.644 0.000 1.271 165 P CA -0.556 62.153 63.100 -0.653 0.000 0.795 165 P CB 0.790 31.843 31.700 -1.079 0.000 1.101 166 S N -0.815 114.591 115.700 -0.490 0.000 2.592 166 S HA 0.081 4.550 4.470 -0.002 0.000 0.271 166 S C 1.393 175.636 174.600 -0.595 0.000 1.326 166 S CA -0.517 57.374 58.200 -0.516 0.000 1.024 166 S CB -0.340 62.658 63.200 -0.336 0.000 0.921 166 S HN 0.520 nan 8.310 nan 0.000 0.527 167 C N 1.553 120.377 119.300 -0.793 0.000 2.425 167 C HA -0.053 4.406 4.460 -0.002 0.000 0.277 167 C C 2.517 176.980 174.990 -0.878 0.000 1.280 167 C CA 1.463 59.852 59.018 -1.049 0.000 1.744 167 C CB -2.037 24.622 27.740 -1.803 0.000 1.989 167 C HN 1.145 nan 8.230 nan 0.000 0.491 168 H N 1.494 120.082 119.070 -0.804 0.000 2.290 168 H HA -0.139 4.415 4.556 -0.003 0.000 0.298 168 H C 1.668 176.947 175.328 -0.081 0.000 1.087 168 H CA 2.278 58.204 56.048 -0.204 0.000 1.291 168 H CB -0.369 29.384 29.762 -0.016 0.000 1.369 168 H HN 0.351 nan 8.280 nan 0.000 0.492 169 D N -0.521 119.760 120.400 -0.199 0.000 2.178 169 D HA -0.112 4.527 4.640 -0.002 0.000 0.202 169 D C 2.451 178.716 176.300 -0.060 0.000 0.974 169 D CA 1.092 55.010 54.000 -0.137 0.000 0.841 169 D CB -0.236 40.547 40.800 -0.028 0.000 0.953 169 D HN 0.291 nan 8.370 nan 0.000 0.478 170 V N 0.839 120.673 119.914 -0.133 0.000 2.270 170 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 170 V C 2.371 178.491 176.094 0.043 0.000 1.043 170 V CA 0.986 63.281 62.300 -0.008 0.000 1.014 170 V CB -0.296 31.412 31.823 -0.191 0.000 0.645 170 V HN 0.120 nan 8.190 nan 0.000 0.447 171 I N 1.092 121.660 120.570 -0.004 0.000 2.614 171 I HA -0.157 4.012 4.170 -0.002 0.000 0.258 171 I C 2.139 178.302 176.117 0.076 0.000 1.189 171 I CA 1.980 63.344 61.300 0.107 0.000 1.462 171 I CB -0.303 37.852 38.000 0.259 0.000 1.092 171 I HN 0.544 nan 8.210 nan 0.000 0.442 172 T N -3.057 111.481 114.554 -0.026 0.000 3.145 172 T HA 0.169 4.518 4.350 -0.002 0.000 0.255 172 T C 0.793 175.494 174.700 0.002 0.000 1.039 172 T CA -0.081 61.995 62.100 -0.041 0.000 0.928 172 T CB -0.378 68.383 68.868 -0.179 0.000 1.029 172 T HN 0.331 nan 8.240 nan 0.000 0.554 173 N N 1.399 120.126 118.700 0.044 0.000 2.741 173 N HA -0.161 4.578 4.740 -0.002 0.000 0.250 173 N C 0.660 176.203 175.510 0.055 0.000 1.115 173 N CA 0.770 53.859 53.050 0.065 0.000 0.724 173 N CB -1.002 37.514 38.487 0.047 0.000 1.090 173 N HN 0.617 nan 8.380 nan 0.000 0.558 174 R N -1.409 119.128 120.500 0.060 0.000 2.254 174 R HA 0.046 4.385 4.340 -0.002 0.000 0.195 174 R C 0.708 177.088 176.300 0.134 0.000 0.957 174 R CA 0.015 56.154 56.100 0.065 0.000 1.024 174 R CB 0.209 30.532 30.300 0.039 0.000 0.952 174 R HN 0.255 nan 8.270 nan 0.000 0.484 175 W N 2.259 123.533 121.300 -0.043 0.000 2.322 175 W HA 0.169 4.827 4.660 -0.003 0.000 0.307 175 W C -0.884 175.626 176.519 -0.015 0.000 1.220 175 W CA -0.126 57.198 57.345 -0.034 0.000 1.210 175 W CB 0.973 30.405 29.460 -0.047 0.000 1.223 175 W HN -0.274 nan 8.180 nan 0.000 0.511 176 T N 9.085 123.386 114.554 -0.421 0.000 2.770 176 T HA 0.291 4.640 4.350 -0.002 0.000 0.297 176 T C -2.350 171.794 174.700 -0.927 0.000 0.997 176 T CA -1.183 60.593 62.100 -0.540 0.000 0.949 176 T CB 0.944 69.668 68.868 -0.239 0.000 0.941 176 T HN 0.165 nan 8.240 nan 0.000 0.457 177 P HA 0.136 nan 4.420 nan 0.000 0.267 177 P C 0.152 177.237 177.300 -0.358 0.000 1.200 177 P CA -0.259 62.247 63.100 -0.990 0.000 0.772 177 P CB 0.480 31.680 31.700 -0.834 0.000 0.855 178 S N 1.537 117.168 115.700 -0.115 0.000 2.686 178 S HA 0.469 4.938 4.470 -0.002 0.000 0.270 178 S C 1.425 175.999 174.600 -0.043 0.000 1.194 178 S CA 0.003 58.178 58.200 -0.043 0.000 0.990 178 S CB 0.493 63.718 63.200 0.042 0.000 1.029 178 S HN 0.408 nan 8.310 nan 0.000 0.560 179 A N 0.572 123.376 122.820 -0.026 0.000 1.972 179 A HA 0.193 4.512 4.320 -0.002 0.000 0.219 179 A C 2.349 179.928 177.584 -0.009 0.000 1.169 179 A CA 1.702 53.725 52.037 -0.024 0.000 0.635 179 A CB -1.687 17.303 19.000 -0.017 0.000 0.810 179 A HN 1.300 nan 8.150 nan 0.000 0.446 180 A N 0.091 122.919 122.820 0.013 0.000 1.933 180 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 180 A C 1.778 179.376 177.584 0.023 0.000 1.175 180 A CA 1.714 53.765 52.037 0.023 0.000 0.628 180 A CB -0.458 18.570 19.000 0.046 0.000 0.814 180 A HN 0.499 nan 8.150 nan 0.000 0.444 181 D N -0.147 120.284 120.400 0.051 0.000 2.097 181 D HA -0.097 4.543 4.640 -0.002 0.000 0.197 181 D C 2.117 178.419 176.300 0.003 0.000 0.984 181 D CA 1.480 55.520 54.000 0.067 0.000 0.826 181 D CB -0.429 40.483 40.800 0.187 0.000 0.973 181 D HN 0.219 nan 8.370 nan 0.000 0.460 182 V N 1.854 121.751 119.914 -0.027 0.000 2.332 182 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 182 V C 2.603 178.681 176.094 -0.027 0.000 1.055 182 V CA 1.879 64.156 62.300 -0.039 0.000 1.038 182 V CB -0.783 31.008 31.823 -0.053 0.000 0.651 182 V HN 0.179 nan 8.190 nan 0.000 0.450 183 A N -0.230 122.577 122.820 -0.022 0.000 1.972 183 A HA -0.002 4.317 4.320 -0.002 0.000 0.219 183 A C 2.183 179.750 177.584 -0.027 0.000 1.169 183 A CA 1.736 53.760 52.037 -0.021 0.000 0.635 183 A CB -0.514 18.477 19.000 -0.015 0.000 0.810 183 A HN 0.608 nan 8.150 nan 0.000 0.446 184 A N -1.143 121.654 122.820 -0.037 0.000 2.251 184 A HA 0.230 4.550 4.320 -0.002 0.000 0.209 184 A C 0.737 178.283 177.584 -0.064 0.000 1.187 184 A CA 0.468 52.468 52.037 -0.062 0.000 0.823 184 A CB -0.397 18.540 19.000 -0.105 0.000 0.846 184 A HN 0.494 nan 8.150 nan 0.000 0.486 185 N N -0.493 118.184 118.700 -0.039 0.000 2.741 185 N HA -0.145 4.594 4.740 -0.002 0.000 0.250 185 N C -0.485 175.016 175.510 -0.016 0.000 1.115 185 N CA 0.831 53.866 53.050 -0.024 0.000 0.724 185 N CB -1.110 37.364 38.487 -0.023 0.000 1.090 185 N HN 0.672 nan 8.380 nan 0.000 0.558 186 R N 0.989 121.485 120.500 -0.007 0.000 2.891 186 R HA 0.157 4.496 4.340 -0.002 0.000 0.248 186 R C -0.082 176.317 176.300 0.166 0.000 1.439 186 R CA 0.057 56.190 56.100 0.055 0.000 1.288 186 R CB 0.029 30.339 30.300 0.015 0.000 1.212 186 R HN 0.027 nan 8.270 nan 0.000 0.605 187 T N 3.389 118.011 114.554 0.113 0.000 2.817 187 T HA 0.183 4.532 4.350 -0.002 0.000 0.293 187 T C -2.179 172.640 174.700 0.197 0.000 0.964 187 T CA -1.688 60.475 62.100 0.104 0.000 1.085 187 T CB 1.190 70.095 68.868 0.061 0.000 0.921 187 T HN 0.159 nan 8.240 nan 0.000 0.502 188 P HA 0.327 nan 4.420 nan 0.000 0.260 188 P C 0.383 177.805 177.300 0.203 0.000 1.172 188 P CA 0.801 64.086 63.100 0.308 0.000 0.760 188 P CB 0.207 32.033 31.700 0.210 0.000 0.773 189 G N 1.629 110.544 108.800 0.191 0.000 2.327 189 G HA2 0.002 3.961 3.960 -0.002 0.000 0.291 189 G HA3 0.002 3.961 3.960 -0.002 0.000 0.291 189 G C -0.346 174.636 174.900 0.138 0.000 1.290 189 G CA -0.714 44.488 45.100 0.170 0.000 0.857 189 G HN 0.316 nan 8.290 nan 0.000 0.520 190 F N 1.475 121.407 119.950 -0.030 0.000 2.171 190 F HA 0.107 4.633 4.527 -0.002 0.000 0.300 190 F C 2.450 178.205 175.800 -0.076 0.000 1.090 190 F CA 3.004 60.918 58.000 -0.143 0.000 1.293 190 F CB -0.209 38.578 39.000 -0.355 0.000 1.013 190 F HN 0.573 nan 8.300 nan 0.000 0.486 191 G N -0.303 108.524 108.800 0.046 0.000 2.442 191 G HA2 -0.229 3.731 3.960 -0.002 0.000 0.219 191 G HA3 -0.229 3.731 3.960 -0.002 0.000 0.219 191 G C 1.772 176.625 174.900 -0.077 0.000 1.141 191 G CA 1.148 46.236 45.100 -0.021 0.000 0.763 191 G HN 0.325 nan 8.290 nan 0.000 0.554 192 V N 1.036 120.928 119.914 -0.035 0.000 2.407 192 V HA -0.126 3.993 4.120 -0.002 0.000 0.248 192 V C 2.773 178.808 176.094 -0.098 0.000 1.055 192 V CA 1.375 63.666 62.300 -0.014 0.000 1.049 192 V CB -0.296 31.554 31.823 0.045 0.000 0.662 192 V HN 0.411 nan 8.190 nan 0.000 0.455 193 I N -0.132 120.297 120.570 -0.234 0.000 2.226 193 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 193 I C 2.517 178.468 176.117 -0.277 0.000 1.100 193 I CA 1.833 62.936 61.300 -0.329 0.000 1.374 193 I CB -0.676 37.071 38.000 -0.423 0.000 1.057 193 I HN 0.291 nan 8.210 nan 0.000 0.413 194 T N 0.455 114.800 114.554 -0.348 0.000 2.788 194 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 194 T C 1.813 176.458 174.700 -0.091 0.000 1.044 194 T CA 1.472 63.429 62.100 -0.238 0.000 1.139 194 T CB -0.362 68.361 68.868 -0.242 0.000 0.867 194 T HN 0.291 nan 8.240 nan 0.000 0.454 195 N N 1.176 119.850 118.700 -0.044 0.000 2.142 195 N HA 0.006 4.745 4.740 -0.002 0.000 0.186 195 N C 1.788 177.395 175.510 0.163 0.000 1.023 195 N CA 1.055 54.142 53.050 0.061 0.000 0.852 195 N CB -0.373 38.148 38.487 0.056 0.000 0.998 195 N HN 0.397 nan 8.380 nan 0.000 0.424 196 I N 0.428 121.052 120.570 0.090 0.000 2.226 196 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 196 I C 2.078 178.224 176.117 0.048 0.000 1.100 196 I CA 0.865 62.134 61.300 -0.052 0.000 1.374 196 I CB -0.149 37.672 38.000 -0.297 0.000 1.057 196 I HN 0.111 nan 8.210 nan 0.000 0.413 197 I N 0.183 120.786 120.570 0.055 0.000 2.233 197 I HA -0.221 3.948 4.170 -0.002 0.000 0.243 197 I C 1.122 177.261 176.117 0.037 0.000 1.093 197 I CA 1.404 62.752 61.300 0.078 0.000 1.380 197 I CB -0.048 37.971 38.000 0.030 0.000 1.067 197 I HN 0.271 nan 8.210 nan 0.000 0.413 198 N N -0.196 118.521 118.700 0.027 0.000 2.527 198 N HA 0.134 4.873 4.740 -0.002 0.000 0.279 198 N C 0.783 176.313 175.510 0.034 0.000 1.571 198 N CA 0.281 53.351 53.050 0.033 0.000 0.858 198 N CB 0.413 38.915 38.487 0.024 0.000 1.422 198 N HN 0.097 nan 8.380 nan 0.000 0.491 199 G N -0.466 108.364 108.800 0.049 0.000 2.462 199 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.220 199 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.220 199 G C 1.370 176.290 174.900 0.033 0.000 1.121 199 G CA 0.918 46.041 45.100 0.039 0.000 0.758 199 G HN 0.390 nan 8.290 nan 0.000 0.559 200 G N 0.620 109.449 108.800 0.048 0.000 2.450 200 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.220 200 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.220 200 G C 1.647 176.568 174.900 0.034 0.000 1.130 200 G CA 0.855 45.980 45.100 0.042 0.000 0.760 200 G HN 0.486 nan 8.290 nan 0.000 0.557 201 I N -0.683 119.908 120.570 0.035 0.000 3.172 201 I HA 0.118 4.287 4.170 -0.002 0.000 0.278 201 I C 2.305 178.435 176.117 0.022 0.000 1.174 201 I CA 0.396 61.716 61.300 0.033 0.000 1.445 201 I CB 0.226 38.252 38.000 0.044 0.000 1.175 201 I HN 0.112 nan 8.210 nan 0.000 0.447 202 E N -0.173 120.036 120.200 0.015 0.000 2.447 202 E HA 0.099 4.449 4.350 -0.002 0.000 0.195 202 E C 0.152 176.748 176.600 -0.006 0.000 1.028 202 E CA 0.080 56.481 56.400 0.002 0.000 0.876 202 E CB 0.428 30.119 29.700 -0.015 0.000 0.885 202 E HN 0.384 nan 8.360 nan 0.000 0.500 203 c N -0.142 118.453 118.600 -0.007 0.000 2.486 203 c HA 0.647 5.216 4.570 -0.002 0.000 0.348 203 c C 1.573 175.652 174.090 -0.018 0.000 1.203 203 c CA -0.138 56.180 56.329 -0.017 0.000 1.911 203 c CB 0.814 43.305 42.510 -0.031 0.000 2.340 203 c HN 0.612 nan 8.230 nan 0.000 0.511 204 G N 1.125 109.912 108.800 -0.022 0.000 2.175 204 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.265 204 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.265 204 G C 0.334 175.227 174.900 -0.011 0.000 0.979 204 G CA 0.710 45.797 45.100 -0.022 0.000 0.663 204 G HN 0.856 nan 8.290 nan 0.000 0.533 205 R N -0.302 120.195 120.500 -0.005 0.000 2.700 205 R HA 0.517 4.856 4.340 -0.002 0.000 0.399 205 R C 1.231 177.532 176.300 0.002 0.000 1.115 205 R CA 0.291 56.391 56.100 -0.000 0.000 1.058 205 R CB 0.574 30.876 30.300 0.004 0.000 1.389 205 R HN 1.434 nan 8.270 nan 0.000 0.582 206 G N 1.904 110.705 108.800 0.001 0.000 2.681 206 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.220 206 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.220 206 G C -2.489 172.415 174.900 0.007 0.000 1.353 206 G CA -1.255 43.848 45.100 0.005 0.000 0.872 206 G HN 0.077 nan 8.290 nan 0.000 0.557 207 P HA 0.417 nan 4.420 nan 0.000 0.265 207 P C -0.382 176.926 177.300 0.013 0.000 1.193 207 P CA 0.673 63.780 63.100 0.012 0.000 0.765 207 P CB 1.276 32.984 31.700 0.014 0.000 0.823 208 S N 3.346 119.054 115.700 0.013 0.000 2.605 208 S HA 0.447 4.916 4.470 -0.002 0.000 0.308 208 S C -1.720 172.891 174.600 0.019 0.000 1.113 208 S CA -1.824 56.384 58.200 0.014 0.000 1.049 208 S CB 0.935 64.138 63.200 0.005 0.000 1.001 208 S HN 0.234 nan 8.310 nan 0.000 0.480 209 P HA 0.007 nan 4.420 nan 0.000 0.220 209 P C 1.258 178.593 177.300 0.058 0.000 1.148 209 P CA 0.933 64.062 63.100 0.048 0.000 0.803 209 P CB 0.036 31.768 31.700 0.052 0.000 0.782 210 A N 0.254 123.100 122.820 0.043 0.000 1.898 210 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 210 A C 2.645 180.113 177.584 -0.193 0.000 1.181 210 A CA 2.019 54.051 52.037 -0.007 0.000 0.620 210 A CB -1.514 17.504 19.000 0.031 0.000 0.819 210 A HN 0.263 nan 8.150 nan 0.000 0.442 211 S N -0.540 115.102 115.700 -0.095 0.000 2.368 211 S HA -0.040 4.429 4.470 -0.002 0.000 0.225 211 S C 2.027 176.620 174.600 -0.012 0.000 1.030 211 S CA 1.688 59.845 58.200 -0.071 0.000 0.999 211 S CB -0.648 62.537 63.200 -0.026 0.000 0.844 211 S HN 0.692 nan 8.310 nan 0.000 0.459 212 G N 0.273 109.078 108.800 0.008 0.000 2.432 212 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.219 212 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.219 212 G C 1.177 176.102 174.900 0.042 0.000 1.135 212 G CA 1.148 46.263 45.100 0.025 0.000 0.767 212 G HN 0.643 nan 8.290 nan 0.000 0.550 213 D N 0.079 120.541 120.400 0.102 0.000 2.117 213 D HA -0.041 4.598 4.640 -0.002 0.000 0.198 213 D C 2.663 179.127 176.300 0.273 0.000 0.982 213 D CA 0.664 54.827 54.000 0.272 0.000 0.828 213 D CB -0.039 41.031 40.800 0.451 0.000 0.967 213 D HN 0.241 nan 8.370 nan 0.000 0.464 214 R N -0.059 120.527 120.500 0.143 0.000 2.081 214 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 214 R C 2.508 178.968 176.300 0.267 0.000 1.131 214 R CA 1.240 57.508 56.100 0.280 0.000 0.960 214 R CB -0.399 29.998 30.300 0.161 0.000 0.856 214 R HN 0.330 nan 8.270 nan 0.000 0.436 215 I N 0.174 120.818 120.570 0.125 0.000 2.286 215 I HA -0.177 3.992 4.170 -0.002 0.000 0.248 215 I C 2.573 178.472 176.117 -0.363 0.000 1.115 215 I CA 1.413 62.656 61.300 -0.095 0.000 1.392 215 I CB -0.669 37.300 38.000 -0.052 0.000 1.065 215 I HN 0.323 nan 8.210 nan 0.000 0.418 216 G N 0.687 109.152 108.800 -0.559 0.000 2.440 216 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 216 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 216 G C 1.506 175.637 174.900 -1.282 0.000 1.154 216 G CA 0.572 44.870 45.100 -1.336 0.000 0.767 216 G HN 0.199 nan 8.290 nan 0.000 0.552 217 F N -0.528 118.952 119.950 -0.783 0.000 2.134 217 F HA 0.011 4.537 4.527 -0.002 0.000 0.299 217 F C 2.374 177.713 175.800 -0.769 0.000 1.097 217 F CA 0.938 58.539 58.000 -0.666 0.000 1.264 217 F CB -0.678 38.090 39.000 -0.386 0.000 1.001 217 F HN 0.179 nan 8.300 nan 0.000 0.479 218 Y N 1.212 121.233 120.300 -0.466 0.000 2.128 218 Y HA -0.237 4.312 4.550 -0.002 0.000 0.284 218 Y C 2.272 177.918 175.900 -0.423 0.000 1.154 218 Y CA 1.691 59.491 58.100 -0.499 0.000 1.149 218 Y CB -0.588 37.252 38.460 -1.035 0.000 0.976 218 Y HN -0.036 nan 8.280 nan 0.000 0.505 219 K N -0.289 119.735 120.400 -0.626 0.000 2.057 219 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 219 K C 2.377 178.784 176.600 -0.322 0.000 1.049 219 K CA 1.640 57.454 56.287 -0.788 0.000 0.931 219 K CB -0.260 31.676 32.500 -0.940 0.000 0.714 219 K HN 0.259 nan 8.250 nan 0.000 0.440 220 R N 0.143 120.485 120.500 -0.264 0.000 2.081 220 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 220 R C 2.038 178.444 176.300 0.176 0.000 1.131 220 R CA 1.423 57.511 56.100 -0.020 0.000 0.960 220 R CB -0.165 30.148 30.300 0.022 0.000 0.856 220 R HN 0.176 nan 8.270 nan 0.000 0.436 221 Y N 0.266 120.553 120.300 -0.021 0.000 2.224 221 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 221 Y C 2.602 178.471 175.900 -0.051 0.000 1.146 221 Y CA 0.253 58.349 58.100 -0.007 0.000 1.182 221 Y CB -1.136 37.350 38.460 0.042 0.000 0.983 221 Y HN 0.198 nan 8.280 nan 0.000 0.524 222 C N 0.109 119.413 119.300 0.007 0.000 2.429 222 C HA -0.163 4.296 4.460 -0.002 0.000 0.277 222 C C 2.427 177.453 174.990 0.060 0.000 1.262 222 C CA 0.996 59.993 59.018 -0.034 0.000 1.733 222 C CB -0.875 26.802 27.740 -0.105 0.000 2.010 222 C HN 0.498 nan 8.230 nan 0.000 0.483 223 D N 0.605 121.079 120.400 0.124 0.000 2.123 223 D HA -0.111 4.528 4.640 -0.002 0.000 0.196 223 D C 2.158 178.520 176.300 0.103 0.000 0.992 223 D CA 1.166 55.234 54.000 0.113 0.000 0.833 223 D CB -0.485 40.393 40.800 0.130 0.000 0.954 223 D HN 0.290 nan 8.370 nan 0.000 0.455 224 V N 0.771 120.747 119.914 0.104 0.000 2.358 224 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 224 V C 2.330 178.467 176.094 0.072 0.000 1.047 224 V CA 1.061 63.408 62.300 0.078 0.000 1.035 224 V CB -0.346 31.515 31.823 0.063 0.000 0.658 224 V HN 0.190 nan 8.190 nan 0.000 0.452 225 L N -0.643 120.625 121.223 0.075 0.000 2.599 225 L HA 0.163 4.503 4.340 -0.002 0.000 0.230 225 L C 1.010 177.957 176.870 0.128 0.000 1.141 225 L CA 0.240 55.125 54.840 0.076 0.000 0.877 225 L CB -0.772 41.323 42.059 0.059 0.000 1.009 225 L HN 0.528 nan 8.230 nan 0.000 0.447 226 H N 0.119 119.189 119.070 -0.001 0.000 2.748 226 H HA -0.164 4.391 4.556 -0.002 0.000 0.322 226 H C -0.966 174.347 175.328 -0.026 0.000 1.208 226 H CA 0.122 56.159 56.048 -0.017 0.000 1.151 226 H CB -1.493 28.260 29.762 -0.015 0.000 1.505 226 H HN 0.196 nan 8.280 nan 0.000 0.429 227 L N 1.063 122.198 121.223 -0.146 0.000 2.362 227 L HA 0.485 4.824 4.340 -0.002 0.000 0.271 227 L C 0.645 177.376 176.870 -0.232 0.000 1.002 227 L CA -0.925 53.818 54.840 -0.163 0.000 0.818 227 L CB 2.092 44.116 42.059 -0.059 0.000 1.298 227 L HN 0.171 nan 8.230 nan 0.000 0.420 228 S N 0.123 115.678 115.700 -0.242 0.000 2.603 228 S HA 0.161 4.630 4.470 -0.002 0.000 0.268 228 S C 0.604 175.100 174.600 -0.173 0.000 1.317 228 S CA -0.399 57.609 58.200 -0.321 0.000 1.012 228 S CB 0.568 63.632 63.200 -0.227 0.000 0.926 228 S HN 0.378 nan 8.310 nan 0.000 0.539 229 Y N 1.709 121.947 120.300 -0.103 0.000 2.314 229 Y HA 0.196 4.745 4.550 -0.002 0.000 0.293 229 Y C 1.795 177.731 175.900 0.060 0.000 1.129 229 Y CA 0.394 58.441 58.100 -0.088 0.000 1.201 229 Y CB -1.092 37.322 38.460 -0.076 0.000 0.999 229 Y HN 0.953 nan 8.280 nan 0.000 0.541 230 G N 0.473 109.381 108.800 0.181 0.000 2.746 230 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.685 230 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.685 230 G C -2.679 172.328 174.900 0.178 0.000 1.350 230 G CA -0.772 44.431 45.100 0.173 0.000 0.837 230 G HN 0.168 nan 8.290 nan 0.000 0.564 231 P HA 0.417 nan 4.420 nan 0.000 0.280 231 P C -0.132 177.252 177.300 0.141 0.000 1.272 231 P CA -0.340 62.835 63.100 0.125 0.000 0.819 231 P CB 0.567 32.322 31.700 0.091 0.000 1.122 232 N N -0.103 118.668 118.700 0.117 0.000 2.727 232 N HA -0.137 4.602 4.740 -0.002 0.000 0.251 232 N C 0.859 176.457 175.510 0.148 0.000 1.040 232 N CA 0.373 53.492 53.050 0.114 0.000 0.712 232 N CB -1.896 36.655 38.487 0.107 0.000 0.912 232 N HN 0.442 nan 8.380 nan 0.000 0.545 233 L N -1.019 120.298 121.223 0.156 0.000 2.156 233 L HA -0.000 4.339 4.340 -0.002 0.000 0.208 233 L C 1.390 178.378 176.870 0.196 0.000 1.095 233 L CA 0.979 55.944 54.840 0.208 0.000 0.770 233 L CB -0.137 42.008 42.059 0.144 0.000 0.914 233 L HN 0.307 nan 8.230 nan 0.000 0.439 234 N N -0.493 118.274 118.700 0.113 0.000 2.538 234 N HA 0.228 4.967 4.740 -0.002 0.000 0.292 234 N C -0.067 175.470 175.510 0.045 0.000 1.262 234 N CA 0.124 53.218 53.050 0.074 0.000 0.976 234 N CB 1.763 40.278 38.487 0.047 0.000 1.161 234 N HN 0.140 nan 8.380 nan 0.000 0.598 235 c N -1.537 117.074 118.600 0.018 0.000 3.395 235 c HA 0.411 4.980 4.570 -0.002 0.000 0.264 235 c C 1.429 175.514 174.090 -0.009 0.000 2.141 235 c CA -0.731 55.596 56.329 -0.004 0.000 1.689 235 c CB -0.893 41.602 42.510 -0.025 0.000 3.416 235 c HN 0.697 nan 8.230 nan 0.000 0.432 236 R N 1.368 121.869 120.500 0.002 0.000 2.105 236 R HA -0.086 4.253 4.340 -0.002 0.000 0.239 236 R C 0.807 177.103 176.300 -0.006 0.000 1.135 236 R CA 1.863 57.964 56.100 0.000 0.000 0.967 236 R CB -0.134 30.171 30.300 0.007 0.000 0.861 236 R HN 0.584 nan 8.270 nan 0.000 0.442 237 D N 0.284 120.680 120.400 -0.007 0.000 2.363 237 D HA 0.040 4.679 4.640 -0.002 0.000 0.214 237 D C -0.081 176.203 176.300 -0.028 0.000 1.093 237 D CA 0.264 54.256 54.000 -0.013 0.000 0.837 237 D CB 0.426 41.222 40.800 -0.006 0.000 0.948 237 D HN 0.286 nan 8.370 nan 0.000 0.507 238 Q N 0.837 120.614 119.800 -0.039 0.000 2.261 238 Q HA 0.360 4.699 4.340 -0.002 0.000 0.252 238 Q C 0.021 175.966 176.000 -0.092 0.000 0.915 238 Q CA -0.293 55.466 55.803 -0.073 0.000 0.915 238 Q CB 1.761 30.443 28.738 -0.094 0.000 1.204 238 Q HN -0.104 nan 8.270 nan 0.000 0.421 239 R N 3.154 123.585 120.500 -0.114 0.000 2.298 239 R HA 0.235 4.574 4.340 -0.002 0.000 0.310 239 R C -2.163 174.034 176.300 -0.171 0.000 1.068 239 R CA -1.758 54.278 56.100 -0.108 0.000 0.957 239 R CB -0.050 30.197 30.300 -0.089 0.000 1.003 239 R HN 0.385 nan 8.270 nan 0.000 0.454 240 P HA -0.130 nan 4.420 nan 0.000 0.266 240 P C -0.437 176.799 177.300 -0.107 0.000 1.193 240 P CA 0.244 63.289 63.100 -0.093 0.000 0.770 240 P CB 0.374 32.069 31.700 -0.010 0.000 0.836 241 F N 1.737 121.675 119.950 -0.020 0.000 2.440 241 F HA 0.227 4.753 4.527 -0.002 0.000 0.379 241 F C 1.710 177.503 175.800 -0.011 0.000 1.061 241 F CA 1.816 59.803 58.000 -0.022 0.000 1.026 241 F CB -0.972 37.997 39.000 -0.052 0.000 0.967 241 F HN 0.502 nan 8.300 nan 0.000 0.547 242 G N 2.189 111.060 108.800 0.118 0.000 4.180 242 G HA2 0.407 4.366 3.960 -0.002 0.000 0.234 242 G HA3 0.407 4.366 3.960 -0.002 0.000 0.234 242 G C -0.244 174.678 174.900 0.036 0.000 3.778 242 G CA -0.251 44.895 45.100 0.077 0.000 0.598 242 G HN 1.004 nan 8.290 nan 0.000 0.220 243 G N 0.000 108.832 108.800 0.053 0.000 5.446 243 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 243 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 243 G CA 0.000 45.114 45.100 0.023 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925