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 2qfz_1_A DATA FIRST_RESID 196 DATA SEQUENCE SRLDKFKQLL AGPNTDLEEL RRLSWSGIPK PVRPMTWKLL SGYLPANVDR DATA SEQUENCE RPATLQRKQK EYFAFIEHYX XXXXXXXHQD TYRQIHIDIP RMSPEALILQ DATA SEQUENCE PKVTEIFERI LFIWAIRHPA SGYVQGINDL VTPFFVVFIC EYIEXXXXXT DATA SEQUENCE VDVSGVPAEV LCNIEADTYW CMSKLLDGIQ DNYTFAQPGI QMKVKMLEEL DATA SEQUENCE VSRIDEQVHR HLDQHEVRYL QFAFRWMNNL LMREVPLRCT IRLWDTYQSE DATA SEQUENCE PDGFSHFHLY VCAAFLVRWR KEILEEKDFQ ELLLFLQNLP TAHWDDEDIS DATA SEQUENCE LLLAEAYRLK FAF 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.645 174.600 0.074 0.000 1.055 196 S CA 0.000 58.230 58.200 0.051 0.000 1.107 196 S CB 0.000 63.221 63.200 0.036 0.000 0.593 197 R N 0.799 121.359 120.500 0.100 0.000 2.066 197 R HA 0.077 4.410 4.340 -0.013 0.000 0.232 197 R C 2.239 178.716 176.300 0.294 0.000 1.131 197 R CA 1.794 58.000 56.100 0.177 0.000 0.955 197 R CB -0.486 29.924 30.300 0.185 0.000 0.851 197 R HN 0.444 nan 8.270 nan 0.000 0.432 198 L N 1.936 123.276 121.223 0.194 0.000 2.012 198 L HA -0.149 4.183 4.340 -0.013 0.000 0.210 198 L C 2.250 179.225 176.870 0.175 0.000 1.073 198 L CA 2.839 57.781 54.840 0.170 0.000 0.748 198 L CB -1.167 40.926 42.059 0.057 0.000 0.891 198 L HN 0.438 nan 8.230 nan 0.000 0.431 199 D N -1.169 119.298 120.400 0.112 0.000 2.182 199 D HA -0.284 4.348 4.640 -0.013 0.000 0.201 199 D C 2.182 178.531 176.300 0.081 0.000 0.986 199 D CA 1.705 55.753 54.000 0.081 0.000 0.847 199 D CB -0.451 40.379 40.800 0.050 0.000 0.942 199 D HN 0.499 nan 8.370 nan 0.000 0.467 200 K N -1.465 118.987 120.400 0.087 0.000 2.031 200 K HA 0.100 4.412 4.320 -0.013 0.000 0.205 200 K C 1.864 178.453 176.600 -0.019 0.000 1.049 200 K CA 0.858 57.150 56.287 0.008 0.000 0.939 200 K CB -0.278 32.193 32.500 -0.048 0.000 0.717 200 K HN 0.407 nan 8.250 nan 0.000 0.438 201 F N 1.512 121.479 119.950 0.029 0.000 2.069 201 F HA -0.237 4.282 4.527 -0.014 0.000 0.298 201 F C 2.081 177.900 175.800 0.031 0.000 1.113 201 F CA 1.588 59.610 58.000 0.037 0.000 1.214 201 F CB -0.128 38.897 39.000 0.041 0.000 0.978 201 F HN -0.046 nan 8.300 nan 0.000 0.474 202 K N -0.342 120.191 120.400 0.220 0.000 2.097 202 K HA -0.243 4.069 4.320 -0.013 0.000 0.206 202 K C 2.120 178.766 176.600 0.078 0.000 1.049 202 K CA 1.492 57.854 56.287 0.124 0.000 0.933 202 K CB -0.341 32.212 32.500 0.088 0.000 0.717 202 K HN 0.362 nan 8.250 nan 0.000 0.442 203 Q N 0.869 120.704 119.800 0.058 0.000 2.079 203 Q HA -0.105 4.227 4.340 -0.013 0.000 0.200 203 Q C 2.168 178.180 176.000 0.021 0.000 0.974 203 Q CA 1.021 56.841 55.803 0.029 0.000 0.840 203 Q CB 0.045 28.791 28.738 0.014 0.000 0.898 203 Q HN 0.283 nan 8.270 nan 0.000 0.430 204 L N 0.360 121.590 121.223 0.011 0.000 1.989 204 L HA -0.247 4.085 4.340 -0.013 0.000 0.211 204 L C 2.336 179.228 176.870 0.038 0.000 1.071 204 L CA 1.085 55.928 54.840 0.005 0.000 0.749 204 L CB -0.410 41.631 42.059 -0.031 0.000 0.890 204 L HN 0.334 nan 8.230 nan 0.000 0.431 205 L N -0.654 120.612 121.223 0.071 0.000 2.187 205 L HA -0.201 4.131 4.340 -0.013 0.000 0.213 205 L C 2.657 179.557 176.870 0.050 0.000 1.100 205 L CA 1.030 55.917 54.840 0.078 0.000 0.765 205 L CB -0.825 41.297 42.059 0.105 0.000 0.904 205 L HN 0.282 nan 8.230 nan 0.000 0.437 206 A N -0.409 122.434 122.820 0.040 0.000 2.067 206 A HA 0.291 4.604 4.320 -0.013 0.000 0.217 206 A C 1.613 179.209 177.584 0.019 0.000 1.156 206 A CA 0.990 53.043 52.037 0.027 0.000 0.683 206 A CB -0.361 18.653 19.000 0.024 0.000 0.808 206 A HN 0.516 nan 8.150 nan 0.000 0.455 207 G N -0.157 108.654 108.800 0.019 0.000 2.498 207 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.251 207 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.251 207 G C -0.574 174.331 174.900 0.008 0.000 1.170 207 G CA 0.174 45.282 45.100 0.013 0.000 0.944 207 G HN 0.423 nan 8.290 nan 0.000 0.567 208 P HA 0.050 nan 4.420 nan 0.000 0.220 208 P C 0.305 177.608 177.300 0.004 0.000 1.148 208 P CA 1.215 64.318 63.100 0.004 0.000 0.803 208 P CB 0.023 31.724 31.700 0.002 0.000 0.782 209 N N 0.365 119.068 118.700 0.005 0.000 2.746 209 N HA 0.111 4.843 4.740 -0.013 0.000 0.250 209 N C -0.635 174.881 175.510 0.010 0.000 1.146 209 N CA -0.053 53.001 53.050 0.006 0.000 0.828 209 N CB 1.033 39.523 38.487 0.003 0.000 1.158 209 N HN -0.097 nan 8.380 nan 0.000 0.519 210 T N 0.883 115.447 114.554 0.016 0.000 2.866 210 T HA -0.099 4.243 4.350 -0.013 0.000 0.293 210 T C 0.407 175.119 174.700 0.019 0.000 1.005 210 T CA 0.507 62.620 62.100 0.021 0.000 1.162 210 T CB 0.457 69.347 68.868 0.036 0.000 0.968 210 T HN 0.244 nan 8.240 nan 0.000 0.530 211 D N 3.344 123.751 120.400 0.011 0.000 2.359 211 D HA 0.090 4.722 4.640 -0.013 0.000 0.250 211 D C 1.063 177.373 176.300 0.017 0.000 1.264 211 D CA -0.247 53.758 54.000 0.009 0.000 0.911 211 D CB 0.251 41.049 40.800 -0.003 0.000 1.056 211 D HN 0.464 nan 8.370 nan 0.000 0.499 212 L N 2.625 123.866 121.223 0.030 0.000 2.291 212 L HA -0.088 4.244 4.340 -0.013 0.000 0.214 212 L C 2.356 179.252 176.870 0.044 0.000 1.120 212 L CA 0.524 55.393 54.840 0.048 0.000 0.799 212 L CB -0.336 41.758 42.059 0.058 0.000 0.925 212 L HN 0.352 nan 8.230 nan 0.000 0.446 213 E N 0.350 120.567 120.200 0.029 0.000 2.031 213 E HA -0.236 4.106 4.350 -0.013 0.000 0.193 213 E C 1.988 178.595 176.600 0.011 0.000 0.994 213 E CA 1.541 57.954 56.400 0.023 0.000 0.800 213 E CB -0.143 29.564 29.700 0.012 0.000 0.752 213 E HN 0.468 nan 8.360 nan 0.000 0.447 214 E N 0.184 120.380 120.200 -0.006 0.000 2.085 214 E HA -0.116 4.226 4.350 -0.013 0.000 0.194 214 E C 2.187 178.758 176.600 -0.049 0.000 0.994 214 E CA 1.246 57.626 56.400 -0.033 0.000 0.801 214 E CB -0.728 28.944 29.700 -0.045 0.000 0.743 214 E HN 0.401 nan 8.360 nan 0.000 0.453 215 L N 1.221 122.430 121.223 -0.023 0.000 2.017 215 L HA -0.170 4.162 4.340 -0.013 0.000 0.208 215 L C 2.305 179.210 176.870 0.059 0.000 1.073 215 L CA 1.718 56.553 54.840 -0.009 0.000 0.745 215 L CB -0.251 41.848 42.059 0.067 0.000 0.894 215 L HN -0.026 nan 8.230 nan 0.000 0.432 216 R N -1.266 119.284 120.500 0.084 0.000 2.083 216 R HA -0.214 4.118 4.340 -0.013 0.000 0.237 216 R C 2.511 178.892 176.300 0.134 0.000 1.137 216 R CA 1.729 57.903 56.100 0.123 0.000 0.951 216 R CB -0.593 29.770 30.300 0.105 0.000 0.851 216 R HN 0.306 nan 8.270 nan 0.000 0.434 217 R N 1.097 121.637 120.500 0.066 0.000 2.120 217 R HA -0.020 4.312 4.340 -0.013 0.000 0.234 217 R C 2.153 178.486 176.300 0.054 0.000 1.123 217 R CA 1.171 57.293 56.100 0.036 0.000 0.975 217 R CB -0.950 29.335 30.300 -0.025 0.000 0.866 217 R HN 0.352 nan 8.270 nan 0.000 0.446 218 L N 0.020 121.245 121.223 0.004 0.000 2.131 218 L HA 0.052 4.384 4.340 -0.013 0.000 0.206 218 L C 2.641 179.643 176.870 0.220 0.000 1.087 218 L CA 1.676 56.498 54.840 -0.030 0.000 0.767 218 L CB -0.356 41.449 42.059 -0.424 0.000 0.917 218 L HN 0.351 nan 8.230 nan 0.000 0.441 219 S N -1.142 114.731 115.700 0.288 0.000 2.447 219 S HA -0.198 4.265 4.470 -0.013 0.000 0.233 219 S C 1.441 176.219 174.600 0.296 0.000 1.006 219 S CA 0.715 59.159 58.200 0.406 0.000 0.957 219 S CB -0.320 63.097 63.200 0.362 0.000 0.773 219 S HN 0.491 nan 8.310 nan 0.000 0.507 220 W N 2.461 123.816 121.300 0.093 0.000 2.342 220 W HA -0.114 4.542 4.660 -0.007 0.000 0.297 220 W C 1.753 178.296 176.519 0.040 0.000 1.213 220 W CA 1.250 58.613 57.345 0.030 0.000 1.251 220 W CB -0.143 29.286 29.460 -0.052 0.000 1.136 220 W HN 0.111 nan 8.180 nan 0.000 0.526 221 S N 0.266 116.208 115.700 0.403 0.000 2.671 221 S HA 0.402 4.864 4.470 -0.013 0.000 0.220 221 S C 0.257 174.959 174.600 0.169 0.000 0.951 221 S CA 0.634 59.016 58.200 0.302 0.000 0.932 221 S CB -0.492 62.864 63.200 0.260 0.000 0.777 221 S HN 0.501 nan 8.310 nan 0.000 0.508 222 G N 1.296 110.182 108.800 0.144 0.000 2.697 222 G HA2 -0.095 3.857 3.960 -0.013 0.000 0.686 222 G HA3 -0.095 3.857 3.960 -0.013 0.000 0.686 222 G C -1.030 173.930 174.900 0.100 0.000 1.179 222 G CA -1.139 44.014 45.100 0.089 0.000 0.765 222 G HN 0.277 nan 8.290 nan 0.000 0.649 223 I N 2.425 122.995 120.570 -0.001 0.000 2.378 223 I HA 0.364 4.526 4.170 -0.013 0.000 0.291 223 I C -1.999 173.917 176.117 -0.336 0.000 0.992 223 I CA -2.332 58.809 61.300 -0.264 0.000 1.154 223 I CB 2.350 40.278 38.000 -0.122 0.000 1.315 223 I HN 0.230 nan 8.210 nan 0.000 0.448 224 P HA 0.011 nan 4.420 nan 0.000 0.265 224 P C 0.545 177.681 177.300 -0.274 0.000 1.193 224 P CA -0.211 62.702 63.100 -0.313 0.000 0.765 224 P CB 0.748 32.267 31.700 -0.302 0.000 0.823 225 K N 5.089 125.373 120.400 -0.193 0.000 2.044 225 K HA -0.179 4.133 4.320 -0.013 0.000 0.210 225 K C -0.921 175.575 176.600 -0.173 0.000 1.049 225 K CA 1.994 58.171 56.287 -0.184 0.000 0.927 225 K CB -1.462 30.951 32.500 -0.145 0.000 0.713 225 K HN 0.341 nan 8.250 nan 0.000 0.443 226 P HA -0.161 nan 4.420 nan 0.000 0.217 226 P C 1.007 178.241 177.300 -0.111 0.000 1.148 226 P CA 1.489 64.520 63.100 -0.116 0.000 0.828 226 P CB 0.024 31.671 31.700 -0.088 0.000 0.783 227 V N -4.201 115.630 119.914 -0.139 0.000 3.483 227 V HA 0.293 4.405 4.120 -0.013 0.000 0.301 227 V C 2.111 178.150 176.094 -0.092 0.000 1.389 227 V CA 0.019 62.264 62.300 -0.092 0.000 1.101 227 V CB -0.692 31.095 31.823 -0.060 0.000 0.971 227 V HN -0.080 nan 8.190 nan 0.000 0.434 228 R N 1.506 121.904 120.500 -0.170 0.000 2.066 228 R HA -0.007 4.325 4.340 -0.013 0.000 0.232 228 R C -0.303 175.906 176.300 -0.152 0.000 1.131 228 R CA 1.998 57.960 56.100 -0.230 0.000 0.955 228 R CB -1.225 28.826 30.300 -0.416 0.000 0.851 228 R HN 0.459 nan 8.270 nan 0.000 0.432 229 P HA -0.190 nan 4.420 nan 0.000 0.214 229 P C 1.177 178.614 177.300 0.229 0.000 1.163 229 P CA 1.383 64.596 63.100 0.188 0.000 0.889 229 P CB -0.103 31.674 31.700 0.129 0.000 0.790 230 M N -1.054 118.622 119.600 0.126 0.000 2.175 230 M HA -0.079 4.393 4.480 -0.013 0.000 0.264 230 M C 1.705 178.146 176.300 0.235 0.000 1.063 230 M CA 1.963 57.350 55.300 0.145 0.000 1.119 230 M CB -1.630 31.022 32.600 0.087 0.000 1.377 230 M HN -0.196 nan 8.290 nan 0.000 0.415 231 T N -0.456 114.253 114.554 0.259 0.000 2.652 231 T HA -0.190 4.152 4.350 -0.013 0.000 0.267 231 T C 1.249 176.249 174.700 0.499 0.000 1.039 231 T CA 1.885 64.196 62.100 0.352 0.000 1.153 231 T CB -0.597 68.487 68.868 0.361 0.000 0.863 231 T HN 0.506 nan 8.240 nan 0.000 0.428 232 W N 1.997 123.469 121.300 0.287 0.000 2.321 232 W HA -0.022 4.629 4.660 -0.014 0.000 0.306 232 W C 2.354 179.110 176.519 0.395 0.000 1.217 232 W CA 0.463 58.034 57.345 0.376 0.000 1.257 232 W CB -0.750 29.001 29.460 0.485 0.000 1.145 232 W HN 0.302 nan 8.180 nan 0.000 0.509 233 K N -0.314 120.451 120.400 0.608 0.000 2.103 233 K HA -0.159 4.153 4.320 -0.013 0.000 0.207 233 K C 2.009 178.808 176.600 0.332 0.000 1.048 233 K CA 1.489 58.052 56.287 0.459 0.000 0.930 233 K CB -0.723 31.983 32.500 0.343 0.000 0.716 233 K HN 0.185 nan 8.250 nan 0.000 0.444 234 L N 0.578 121.965 121.223 0.272 0.000 2.072 234 L HA -0.126 4.206 4.340 -0.013 0.000 0.205 234 L C 2.254 179.241 176.870 0.195 0.000 1.079 234 L CA 0.863 55.820 54.840 0.195 0.000 0.752 234 L CB -0.278 41.879 42.059 0.164 0.000 0.906 234 L HN 0.143 nan 8.230 nan 0.000 0.436 235 L N -0.451 120.913 121.223 0.234 0.000 2.141 235 L HA -0.136 4.196 4.340 -0.013 0.000 0.209 235 L C 2.655 179.634 176.870 0.180 0.000 1.094 235 L CA 1.296 56.253 54.840 0.195 0.000 0.763 235 L CB -0.426 41.756 42.059 0.205 0.000 0.908 235 L HN 0.378 nan 8.230 nan 0.000 0.437 236 S N -0.759 115.073 115.700 0.221 0.000 2.561 236 S HA 0.067 4.529 4.470 -0.013 0.000 0.225 236 S C 1.569 176.273 174.600 0.174 0.000 0.977 236 S CA 0.437 58.756 58.200 0.197 0.000 0.926 236 S CB 0.172 63.509 63.200 0.229 0.000 0.769 236 S HN 0.533 nan 8.310 nan 0.000 0.533 237 G N 0.422 109.325 108.800 0.172 0.000 2.148 237 G HA2 -0.372 3.580 3.960 -0.013 0.000 0.254 237 G HA3 -0.372 3.580 3.960 -0.013 0.000 0.254 237 G C 0.242 175.235 174.900 0.155 0.000 0.981 237 G CA 0.441 45.621 45.100 0.132 0.000 0.670 237 G HN 0.593 nan 8.290 nan 0.000 0.528 238 Y N 0.221 120.553 120.300 0.054 0.000 2.220 238 Y HA 0.420 4.962 4.550 -0.014 0.000 0.291 238 Y C 1.360 177.245 175.900 -0.026 0.000 1.129 238 Y CA 1.138 59.246 58.100 0.012 0.000 1.161 238 Y CB 0.107 38.605 38.460 0.063 0.000 0.997 238 Y HN 0.277 nan 8.280 nan 0.000 0.522 239 L N 2.730 123.898 121.223 -0.091 0.000 2.334 239 L HA 0.380 4.713 4.340 -0.013 0.000 0.276 239 L C -2.243 174.591 176.870 -0.060 0.000 1.014 239 L CA -2.329 52.405 54.840 -0.177 0.000 0.815 239 L CB 1.669 43.643 42.059 -0.142 0.000 1.268 239 L HN -0.041 nan 8.230 nan 0.000 0.428 240 P HA 0.064 nan 4.420 nan 0.000 0.271 240 P C 0.077 177.371 177.300 -0.011 0.000 1.218 240 P CA -0.268 62.809 63.100 -0.037 0.000 0.780 240 P CB 1.159 32.827 31.700 -0.053 0.000 0.901 241 A N 2.836 125.660 122.820 0.006 0.000 1.972 241 A HA -0.147 4.165 4.320 -0.013 0.000 0.219 241 A C 1.296 178.884 177.584 0.007 0.000 1.169 241 A CA 0.924 52.971 52.037 0.016 0.000 0.635 241 A CB -0.865 18.147 19.000 0.020 0.000 0.810 241 A HN 0.684 nan 8.150 nan 0.000 0.446 242 N N 0.800 119.498 118.700 -0.003 0.000 2.431 242 N HA 0.130 4.862 4.740 -0.013 0.000 0.265 242 N C 0.991 176.495 175.510 -0.011 0.000 1.184 242 N CA 0.056 53.102 53.050 -0.007 0.000 0.943 242 N CB 1.226 39.707 38.487 -0.011 0.000 1.080 242 N HN 0.018 nan 8.380 nan 0.000 0.477 243 V N 3.592 123.503 119.914 -0.005 0.000 2.343 243 V HA -0.218 3.894 4.120 -0.013 0.000 0.247 243 V C 1.467 177.553 176.094 -0.013 0.000 1.051 243 V CA 1.575 63.871 62.300 -0.005 0.000 1.036 243 V CB -0.344 31.480 31.823 0.002 0.000 0.654 243 V HN 0.634 nan 8.190 nan 0.000 0.451 244 D N -0.076 120.316 120.400 -0.012 0.000 2.219 244 D HA -0.113 4.519 4.640 -0.013 0.000 0.205 244 D C 2.338 178.624 176.300 -0.023 0.000 0.970 244 D CA 0.937 54.928 54.000 -0.015 0.000 0.851 244 D CB -0.237 40.556 40.800 -0.012 0.000 0.943 244 D HN 0.414 nan 8.370 nan 0.000 0.488 245 R N 0.121 120.603 120.500 -0.029 0.000 2.240 245 R HA 0.152 4.484 4.340 -0.013 0.000 0.203 245 R C 2.193 178.456 176.300 -0.061 0.000 1.011 245 R CA 0.175 56.249 56.100 -0.043 0.000 1.007 245 R CB 0.201 30.475 30.300 -0.044 0.000 0.911 245 R HN 0.121 nan 8.270 nan 0.000 0.468 246 R N 0.505 120.970 120.500 -0.058 0.000 2.073 246 R HA -0.082 4.250 4.340 -0.013 0.000 0.234 246 R C -0.788 175.458 176.300 -0.091 0.000 1.134 246 R CA 1.345 57.395 56.100 -0.082 0.000 0.952 246 R CB -1.118 29.146 30.300 -0.060 0.000 0.850 246 R HN 0.178 nan 8.270 nan 0.000 0.433 247 P HA -0.108 nan 4.420 nan 0.000 0.216 247 P C 0.948 178.214 177.300 -0.057 0.000 1.153 247 P CA 1.682 64.753 63.100 -0.048 0.000 0.848 247 P CB -0.018 31.667 31.700 -0.024 0.000 0.787 248 A N -0.778 122.007 122.820 -0.057 0.000 1.902 248 A HA -0.160 4.152 4.320 -0.013 0.000 0.217 248 A C 2.253 179.782 177.584 -0.092 0.000 1.181 248 A CA 2.391 54.392 52.037 -0.059 0.000 0.623 248 A CB -1.921 17.050 19.000 -0.049 0.000 0.818 248 A HN 0.160 nan 8.150 nan 0.000 0.443 249 T N 0.143 114.624 114.554 -0.123 0.000 2.708 249 T HA -0.142 4.200 4.350 -0.013 0.000 0.266 249 T C 1.835 176.388 174.700 -0.245 0.000 1.037 249 T CA 1.538 63.529 62.100 -0.182 0.000 1.146 249 T CB -0.380 68.365 68.868 -0.205 0.000 0.865 249 T HN 0.270 nan 8.240 nan 0.000 0.435 250 L N 1.153 122.231 121.223 -0.241 0.000 1.994 250 L HA -0.077 4.255 4.340 -0.013 0.000 0.208 250 L C 2.631 179.425 176.870 -0.127 0.000 1.071 250 L CA 1.846 56.540 54.840 -0.243 0.000 0.745 250 L CB -0.857 41.101 42.059 -0.168 0.000 0.892 250 L HN 0.241 nan 8.230 nan 0.000 0.431 251 Q N -0.822 118.931 119.800 -0.077 0.000 2.096 251 Q HA -0.243 4.089 4.340 -0.013 0.000 0.204 251 Q C 2.335 178.299 176.000 -0.059 0.000 0.982 251 Q CA 1.836 57.618 55.803 -0.034 0.000 0.850 251 Q CB -0.035 28.699 28.738 -0.007 0.000 0.901 251 Q HN 0.510 nan 8.270 nan 0.000 0.422 252 R N -0.009 120.437 120.500 -0.089 0.000 2.092 252 R HA -0.081 4.251 4.340 -0.013 0.000 0.231 252 R C 2.330 178.552 176.300 -0.132 0.000 1.119 252 R CA 1.268 57.311 56.100 -0.094 0.000 0.970 252 R CB -0.076 30.167 30.300 -0.095 0.000 0.864 252 R HN 0.191 nan 8.270 nan 0.000 0.440 253 K N 0.743 121.028 120.400 -0.192 0.000 2.097 253 K HA -0.157 4.155 4.320 -0.013 0.000 0.205 253 K C 2.199 178.810 176.600 0.018 0.000 1.050 253 K CA 1.275 57.413 56.287 -0.248 0.000 0.938 253 K CB -0.010 32.208 32.500 -0.470 0.000 0.718 253 K HN 0.230 nan 8.250 nan 0.000 0.442 254 Q N 0.881 120.647 119.800 -0.057 0.000 2.050 254 Q HA -0.140 4.192 4.340 -0.013 0.000 0.202 254 Q C 1.921 177.478 176.000 -0.738 0.000 0.980 254 Q CA 1.499 57.116 55.803 -0.310 0.000 0.840 254 Q CB 0.025 28.609 28.738 -0.256 0.000 0.898 254 Q HN 0.204 nan 8.270 nan 0.000 0.424 255 K N 0.146 120.347 120.400 -0.332 0.000 2.103 255 K HA -0.196 4.116 4.320 -0.013 0.000 0.207 255 K C 2.220 178.737 176.600 -0.137 0.000 1.048 255 K CA 1.433 57.642 56.287 -0.131 0.000 0.930 255 K CB -0.130 32.377 32.500 0.013 0.000 0.716 255 K HN 0.089 nan 8.250 nan 0.000 0.444 256 E N 0.424 120.542 120.200 -0.136 0.000 2.110 256 E HA -0.217 4.125 4.350 -0.013 0.000 0.193 256 E C 1.765 178.031 176.600 -0.558 0.000 0.988 256 E CA 1.234 57.518 56.400 -0.194 0.000 0.804 256 E CB -0.446 29.226 29.700 -0.046 0.000 0.745 256 E HN 0.521 nan 8.360 nan 0.000 0.458 257 Y N 0.095 120.102 120.300 -0.489 0.000 2.200 257 Y HA -0.038 4.504 4.550 -0.013 0.000 0.290 257 Y C 1.880 177.614 175.900 -0.277 0.000 1.137 257 Y CA 1.962 59.666 58.100 -0.660 0.000 1.163 257 Y CB -0.537 37.659 38.460 -0.440 0.000 0.988 257 Y HN 0.240 nan 8.280 nan 0.000 0.518 258 F N 0.324 120.183 119.950 -0.152 0.000 2.161 258 F HA -0.145 4.374 4.527 -0.013 0.000 0.300 258 F C 2.644 178.346 175.800 -0.163 0.000 1.089 258 F CA 0.762 58.671 58.000 -0.151 0.000 1.282 258 F CB -1.690 37.304 39.000 -0.011 0.000 1.010 258 F HN 0.175 nan 8.300 nan 0.000 0.485 259 A N 0.011 122.842 122.820 0.018 0.000 1.972 259 A HA -0.163 4.149 4.320 -0.013 0.000 0.219 259 A C 2.065 179.692 177.584 0.071 0.000 1.169 259 A CA 1.347 53.393 52.037 0.013 0.000 0.635 259 A CB -1.143 17.854 19.000 -0.004 0.000 0.810 259 A HN 0.241 nan 8.150 nan 0.000 0.446 260 F N 0.116 120.000 119.950 -0.109 0.000 2.134 260 F HA -0.090 4.429 4.527 -0.014 0.000 0.299 260 F C 2.217 177.975 175.800 -0.070 0.000 1.097 260 F CA 0.291 58.222 58.000 -0.115 0.000 1.264 260 F CB -1.128 37.796 39.000 -0.127 0.000 1.001 260 F HN 0.135 nan 8.300 nan 0.000 0.479 261 I N -0.262 120.299 120.570 -0.015 0.000 2.163 261 I HA -0.276 3.886 4.170 -0.013 0.000 0.243 261 I C 2.468 178.604 176.117 0.032 0.000 1.085 261 I CA 1.539 62.829 61.300 -0.018 0.000 1.347 261 I CB -0.443 37.500 38.000 -0.096 0.000 1.044 261 I HN 0.051 nan 8.210 nan 0.000 0.408 262 E N 0.372 120.582 120.200 0.017 0.000 2.058 262 E HA -0.272 4.070 4.350 -0.013 0.000 0.194 262 E C 2.214 178.805 176.600 -0.016 0.000 0.997 262 E CA 1.460 57.860 56.400 0.000 0.000 0.801 262 E CB -0.284 29.420 29.700 0.007 0.000 0.746 262 E HN 0.417 nan 8.360 nan 0.000 0.450 263 H N -1.279 117.702 119.070 -0.149 0.000 2.395 263 H HA -0.029 4.520 4.556 -0.013 0.000 0.299 263 H C 0.087 175.213 175.328 -0.336 0.000 1.070 263 H CA 0.936 56.803 56.048 -0.300 0.000 1.356 263 H CB 0.131 29.596 29.762 -0.494 0.000 1.401 263 H HN 0.137 nan 8.280 nan 0.000 0.524 274 Q N 0.933 120.923 119.800 0.315 0.000 2.084 274 Q HA -0.142 4.190 4.340 -0.013 0.000 0.202 274 Q C 1.452 177.610 176.000 0.264 0.000 0.978 274 Q CA 2.121 58.088 55.803 0.274 0.000 0.844 274 Q CB 0.135 28.977 28.738 0.174 0.000 0.898 274 Q HN 0.235 nan 8.270 nan 0.000 0.426 275 D N -0.476 120.044 120.400 0.200 0.000 2.183 275 D HA -0.100 4.532 4.640 -0.013 0.000 0.203 275 D C 1.568 177.986 176.300 0.197 0.000 0.969 275 D CA 1.290 55.388 54.000 0.164 0.000 0.842 275 D CB 0.150 41.021 40.800 0.119 0.000 0.957 275 D HN 0.075 nan 8.370 nan 0.000 0.484 276 T N -0.842 113.865 114.554 0.254 0.000 2.708 276 T HA -0.191 4.151 4.350 -0.013 0.000 0.266 276 T C 1.548 176.431 174.700 0.304 0.000 1.037 276 T CA 1.249 63.516 62.100 0.278 0.000 1.146 276 T CB -0.595 68.428 68.868 0.258 0.000 0.865 276 T HN 0.275 nan 8.240 nan 0.000 0.435 277 Y N 2.023 122.513 120.300 0.317 0.000 2.242 277 Y HA 0.005 4.547 4.550 -0.013 0.000 0.291 277 Y C 2.611 178.590 175.900 0.132 0.000 1.137 277 Y CA 1.043 59.278 58.100 0.226 0.000 1.181 277 Y CB -0.256 38.266 38.460 0.104 0.000 0.989 277 Y HN -0.026 nan 8.280 nan 0.000 0.527 278 R N 0.130 120.628 120.500 -0.003 0.000 2.073 278 R HA -0.207 4.125 4.340 -0.013 0.000 0.234 278 R C 2.250 178.498 176.300 -0.086 0.000 1.134 278 R CA 2.074 58.129 56.100 -0.074 0.000 0.952 278 R CB -0.291 30.033 30.300 0.040 0.000 0.850 278 R HN 0.478 nan 8.270 nan 0.000 0.433 279 Q N 0.081 119.881 119.800 0.001 0.000 2.112 279 Q HA -0.195 4.137 4.340 -0.013 0.000 0.206 279 Q C 2.206 178.148 176.000 -0.097 0.000 0.987 279 Q CA 1.976 57.810 55.803 0.051 0.000 0.858 279 Q CB -0.150 28.728 28.738 0.234 0.000 0.905 279 Q HN 0.448 nan 8.270 nan 0.000 0.420 280 I N -0.291 120.078 120.570 -0.335 0.000 2.315 280 I HA -0.252 3.910 4.170 -0.013 0.000 0.248 280 I C 2.418 178.367 176.117 -0.279 0.000 1.117 280 I CA 0.867 61.870 61.300 -0.496 0.000 1.404 280 I CB -0.316 37.410 38.000 -0.456 0.000 1.071 280 I HN 0.264 nan 8.210 nan 0.000 0.419 281 H N 1.059 119.834 119.070 -0.491 0.000 2.457 281 H HA -0.034 4.514 4.556 -0.013 0.000 0.294 281 H C 2.116 177.322 175.328 -0.204 0.000 1.064 281 H CA 1.495 57.292 56.048 -0.419 0.000 1.330 281 H CB 0.094 29.487 29.762 -0.614 0.000 1.395 281 H HN 0.311 nan 8.280 nan 0.000 0.541 282 I N -0.203 120.360 120.570 -0.010 0.000 2.400 282 I HA -0.164 3.998 4.170 -0.013 0.000 0.248 282 I C 1.921 178.055 176.117 0.028 0.000 1.109 282 I CA 0.933 62.231 61.300 -0.003 0.000 1.425 282 I CB 0.060 38.056 38.000 -0.008 0.000 1.094 282 I HN 0.044 nan 8.210 nan 0.000 0.425 283 D N 0.739 121.164 120.400 0.042 0.000 2.120 283 D HA -0.087 4.545 4.640 -0.013 0.000 0.202 283 D C 2.220 178.554 176.300 0.057 0.000 0.972 283 D CA 1.100 55.148 54.000 0.079 0.000 0.837 283 D CB -0.081 40.824 40.800 0.175 0.000 0.989 283 D HN 0.064 nan 8.370 nan 0.000 0.469 284 I N 1.283 121.870 120.570 0.028 0.000 2.099 284 I HA -0.182 3.980 4.170 -0.013 0.000 0.239 284 I C -0.659 175.451 176.117 -0.011 0.000 1.066 284 I CA 1.042 62.353 61.300 0.020 0.000 1.324 284 I CB -2.446 35.556 38.000 0.003 0.000 1.037 284 I HN -0.024 nan 8.210 nan 0.000 0.401 285 P HA -0.164 nan 4.420 nan 0.000 0.218 285 P C 0.855 178.147 177.300 -0.013 0.000 1.146 285 P CA 1.678 64.775 63.100 -0.005 0.000 0.820 285 P CB -0.062 31.665 31.700 0.044 0.000 0.778 286 R N -1.785 118.715 120.500 0.001 0.000 2.509 286 R HA 0.306 4.638 4.340 -0.013 0.000 0.300 286 R C 1.021 177.323 176.300 0.004 0.000 0.985 286 R CA -0.142 55.959 56.100 0.001 0.000 1.092 286 R CB -0.333 29.973 30.300 0.010 0.000 1.237 286 R HN 0.315 nan 8.270 nan 0.000 0.546 287 M N -0.737 118.864 119.600 0.001 0.000 2.245 287 M HA 0.426 4.898 4.480 -0.013 0.000 0.292 287 M C 0.099 176.391 176.300 -0.013 0.000 1.176 287 M CA -0.391 54.917 55.300 0.012 0.000 1.035 287 M CB 1.477 34.104 32.600 0.045 0.000 1.440 287 M HN -0.083 nan 8.290 nan 0.000 0.494 288 S N 0.423 116.122 115.700 -0.002 0.000 2.608 288 S HA 0.750 5.212 4.470 -0.013 0.000 0.291 288 S C -2.636 171.955 174.600 -0.014 0.000 1.146 288 S CA -1.256 56.935 58.200 -0.015 0.000 1.043 288 S CB 1.013 64.207 63.200 -0.011 0.000 1.037 288 S HN 0.633 nan 8.310 nan 0.000 0.520 289 P HA 0.398 nan 4.420 nan 0.000 0.285 289 P C 0.634 177.903 177.300 -0.051 0.000 1.259 289 P CA -0.225 62.855 63.100 -0.033 0.000 0.794 289 P CB 0.801 32.486 31.700 -0.025 0.000 0.940 290 E N 2.386 122.560 120.200 -0.043 0.000 2.106 290 E HA -0.155 4.187 4.350 -0.013 0.000 0.192 290 E C 1.970 178.539 176.600 -0.052 0.000 0.984 290 E CA 1.707 58.077 56.400 -0.049 0.000 0.806 290 E CB -1.217 28.463 29.700 -0.033 0.000 0.750 290 E HN 0.534 nan 8.360 nan 0.000 0.458 291 A N 0.074 122.871 122.820 -0.038 0.000 1.933 291 A HA 0.112 4.424 4.320 -0.013 0.000 0.218 291 A C 2.432 179.993 177.584 -0.038 0.000 1.175 291 A CA 1.689 53.708 52.037 -0.030 0.000 0.628 291 A CB -0.382 18.608 19.000 -0.016 0.000 0.814 291 A HN 0.547 nan 8.150 nan 0.000 0.444 292 L N -0.243 120.951 121.223 -0.048 0.000 2.023 292 L HA -0.053 4.279 4.340 -0.013 0.000 0.205 292 L C 2.117 178.893 176.870 -0.157 0.000 1.073 292 L CA 1.574 56.378 54.840 -0.060 0.000 0.745 292 L CB -0.335 41.705 42.059 -0.032 0.000 0.900 292 L HN 0.312 nan 8.230 nan 0.000 0.435 293 I N -0.327 120.112 120.570 -0.219 0.000 2.286 293 I HA -0.272 3.890 4.170 -0.013 0.000 0.248 293 I C 2.481 178.478 176.117 -0.200 0.000 1.115 293 I CA 1.363 62.475 61.300 -0.313 0.000 1.392 293 I CB -1.105 36.737 38.000 -0.264 0.000 1.065 293 I HN 0.322 nan 8.210 nan 0.000 0.418 294 L N 0.140 121.290 121.223 -0.121 0.000 2.362 294 L HA -0.107 4.225 4.340 -0.013 0.000 0.219 294 L C 1.010 177.841 176.870 -0.065 0.000 1.134 294 L CA 0.352 55.145 54.840 -0.078 0.000 0.807 294 L CB -0.379 41.650 42.059 -0.050 0.000 0.927 294 L HN 0.299 nan 8.230 nan 0.000 0.447 295 Q N 0.860 120.617 119.800 -0.071 0.000 2.255 295 Q HA -0.012 4.320 4.340 -0.013 0.000 0.280 295 Q C -1.485 174.481 176.000 -0.056 0.000 1.068 295 Q CA -1.263 54.514 55.803 -0.044 0.000 0.911 295 Q CB 0.683 29.410 28.738 -0.019 0.000 1.157 295 Q HN 0.035 nan 8.270 nan 0.000 0.380 296 P HA -0.126 nan 4.420 nan 0.000 0.223 296 P C 0.679 177.962 177.300 -0.028 0.000 1.151 296 P CA 0.815 63.896 63.100 -0.032 0.000 0.787 296 P CB 0.337 32.029 31.700 -0.013 0.000 0.788 297 K N -0.878 119.517 120.400 -0.008 0.000 2.228 297 K HA 0.030 4.342 4.320 -0.013 0.000 0.202 297 K C 2.123 178.725 176.600 0.002 0.000 1.051 297 K CA 0.828 57.126 56.287 0.017 0.000 0.960 297 K CB -1.648 30.883 32.500 0.053 0.000 0.743 297 K HN 0.109 nan 8.250 nan 0.000 0.458 298 V N 1.311 121.184 119.914 -0.069 0.000 2.379 298 V HA -0.184 3.928 4.120 -0.013 0.000 0.245 298 V C 2.402 178.326 176.094 -0.283 0.000 1.044 298 V CA 2.218 64.377 62.300 -0.235 0.000 1.036 298 V CB -0.899 30.697 31.823 -0.377 0.000 0.664 298 V HN 0.461 nan 8.190 nan 0.000 0.453 299 T N 0.095 114.516 114.554 -0.220 0.000 2.746 299 T HA -0.164 4.178 4.350 -0.013 0.000 0.267 299 T C 2.200 176.871 174.700 -0.048 0.000 1.039 299 T CA 1.908 63.908 62.100 -0.167 0.000 1.142 299 T CB -0.327 68.462 68.868 -0.131 0.000 0.866 299 T HN 0.762 nan 8.240 nan 0.000 0.444 300 E N 1.009 121.194 120.200 -0.024 0.000 2.072 300 E HA -0.026 4.316 4.350 -0.013 0.000 0.191 300 E C 2.033 178.680 176.600 0.078 0.000 0.985 300 E CA 1.066 57.475 56.400 0.015 0.000 0.801 300 E CB -0.877 28.827 29.700 0.007 0.000 0.750 300 E HN 0.651 nan 8.360 nan 0.000 0.452 301 I N -0.834 119.802 120.570 0.109 0.000 2.179 301 I HA -0.147 4.015 4.170 -0.013 0.000 0.242 301 I C 2.455 178.694 176.117 0.202 0.000 1.088 301 I CA 1.271 62.673 61.300 0.170 0.000 1.357 301 I CB -0.242 37.866 38.000 0.180 0.000 1.051 301 I HN 0.201 nan 8.210 nan 0.000 0.409 302 F N 1.424 121.316 119.950 -0.096 0.000 2.095 302 F HA -0.231 4.288 4.527 -0.013 0.000 0.298 302 F C 2.571 178.373 175.800 0.003 0.000 1.104 302 F CA 1.575 59.529 58.000 -0.076 0.000 1.232 302 F CB -0.801 38.119 39.000 -0.134 0.000 0.987 302 F HN 0.099 nan 8.300 nan 0.000 0.475 303 E N -0.549 119.764 120.200 0.187 0.000 2.085 303 E HA -0.246 4.096 4.350 -0.013 0.000 0.194 303 E C 2.350 179.071 176.600 0.202 0.000 0.994 303 E CA 1.206 57.694 56.400 0.145 0.000 0.801 303 E CB -0.208 29.564 29.700 0.120 0.000 0.743 303 E HN 0.293 nan 8.360 nan 0.000 0.453 304 R N 0.719 121.327 120.500 0.180 0.000 2.066 304 R HA -0.089 4.243 4.340 -0.013 0.000 0.232 304 R C 2.327 178.807 176.300 0.299 0.000 1.131 304 R CA 0.976 57.201 56.100 0.209 0.000 0.955 304 R CB -0.139 30.259 30.300 0.164 0.000 0.851 304 R HN 0.115 nan 8.270 nan 0.000 0.432 305 I N 0.764 121.505 120.570 0.284 0.000 2.163 305 I HA -0.342 3.821 4.170 -0.013 0.000 0.243 305 I C 2.129 178.458 176.117 0.353 0.000 1.085 305 I CA 1.397 62.903 61.300 0.344 0.000 1.347 305 I CB -0.193 37.904 38.000 0.161 0.000 1.044 305 I HN 0.250 nan 8.210 nan 0.000 0.408 306 L N -0.769 120.593 121.223 0.232 0.000 2.056 306 L HA -0.208 4.124 4.340 -0.013 0.000 0.207 306 L C 2.511 179.559 176.870 0.296 0.000 1.078 306 L CA 1.208 56.181 54.840 0.220 0.000 0.749 306 L CB -0.544 41.578 42.059 0.104 0.000 0.901 306 L HN 0.177 nan 8.230 nan 0.000 0.433 307 F N 0.732 120.763 119.950 0.135 0.000 2.134 307 F HA -0.237 4.282 4.527 -0.013 0.000 0.299 307 F C 2.275 178.096 175.800 0.035 0.000 1.097 307 F CA 1.565 59.622 58.000 0.095 0.000 1.264 307 F CB -0.062 38.988 39.000 0.083 0.000 1.001 307 F HN -0.110 nan 8.300 nan 0.000 0.479 308 I N -1.360 119.318 120.570 0.180 0.000 2.202 308 I HA -0.308 3.854 4.170 -0.013 0.000 0.242 308 I C 2.209 178.351 176.117 0.043 0.000 1.091 308 I CA 1.564 62.843 61.300 -0.035 0.000 1.368 308 I CB -0.670 37.373 38.000 0.071 0.000 1.058 308 I HN 0.376 nan 8.210 nan 0.000 0.410 309 W N 1.687 123.125 121.300 0.229 0.000 2.321 309 W HA -0.318 4.334 4.660 -0.013 0.000 0.306 309 W C 2.588 179.184 176.519 0.127 0.000 1.217 309 W CA 2.369 59.848 57.345 0.223 0.000 1.257 309 W CB -0.143 29.331 29.460 0.024 0.000 1.145 309 W HN 0.122 nan 8.180 nan 0.000 0.509 310 A N 0.703 123.658 122.820 0.225 0.000 1.873 310 A HA -0.189 4.123 4.320 -0.013 0.000 0.215 310 A C 2.067 179.522 177.584 -0.216 0.000 1.186 310 A CA 2.088 54.174 52.037 0.082 0.000 0.616 310 A CB -1.444 17.644 19.000 0.147 0.000 0.823 310 A HN 0.562 nan 8.150 nan 0.000 0.442 311 I N -3.192 117.111 120.570 -0.445 0.000 2.493 311 I HA -0.126 4.036 4.170 -0.013 0.000 0.254 311 I C 1.927 177.753 176.117 -0.485 0.000 1.160 311 I CA 1.445 62.429 61.300 -0.527 0.000 1.445 311 I CB -0.420 37.009 38.000 -0.952 0.000 1.086 311 I HN 0.150 nan 8.210 nan 0.000 0.433 312 R N 0.057 120.227 120.500 -0.550 0.000 2.313 312 R HA 0.080 4.412 4.340 -0.013 0.000 0.199 312 R C -0.321 175.415 176.300 -0.941 0.000 0.958 312 R CA 0.320 56.034 56.100 -0.644 0.000 1.047 312 R CB -0.100 29.824 30.300 -0.627 0.000 0.955 312 R HN 0.550 nan 8.270 nan 0.000 0.481 313 H N -0.377 118.328 119.070 -0.609 0.000 2.380 313 H HA 0.152 4.700 4.556 -0.013 0.000 0.231 313 H C -1.879 173.244 175.328 -0.342 0.000 1.415 313 H CA -1.628 54.054 56.048 -0.610 0.000 1.433 313 H CB 1.125 30.117 29.762 -1.284 0.000 1.544 313 H HN -0.034 nan 8.280 nan 0.000 0.503 314 P HA -0.084 nan 4.420 nan 0.000 0.225 314 P C 1.397 178.692 177.300 -0.007 0.000 1.156 314 P CA 0.792 63.849 63.100 -0.073 0.000 0.787 314 P CB 0.408 32.062 31.700 -0.077 0.000 0.802 315 A N -0.178 122.644 122.820 0.002 0.000 2.070 315 A HA -0.075 4.237 4.320 -0.013 0.000 0.220 315 A C 2.263 179.925 177.584 0.130 0.000 1.159 315 A CA 1.833 53.906 52.037 0.060 0.000 0.656 315 A CB -0.897 18.138 19.000 0.060 0.000 0.800 315 A HN 0.212 nan 8.150 nan 0.000 0.453 316 S N -2.257 113.530 115.700 0.146 0.000 2.620 316 S HA 0.455 4.917 4.470 -0.013 0.000 0.234 316 S C 1.350 176.082 174.600 0.220 0.000 1.064 316 S CA 0.650 58.993 58.200 0.238 0.000 0.920 316 S CB -0.238 63.198 63.200 0.393 0.000 0.826 316 S HN 1.569 nan 8.310 nan 0.000 0.557 317 G N 1.262 110.173 108.800 0.186 0.000 2.562 317 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.250 317 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.250 317 G C -0.483 174.616 174.900 0.332 0.000 1.269 317 G CA 0.088 45.307 45.100 0.199 0.000 0.919 317 G HN 0.512 nan 8.290 nan 0.000 0.574 318 Y N 0.569 120.971 120.300 0.171 0.000 2.336 318 Y HA 0.556 5.098 4.550 -0.013 0.000 0.335 318 Y C 0.308 176.277 175.900 0.114 0.000 1.046 318 Y CA -0.601 57.587 58.100 0.146 0.000 1.198 318 Y CB 1.107 39.642 38.460 0.125 0.000 1.182 318 Y HN 0.572 nan 8.280 nan 0.000 0.502 319 V N 7.156 126.691 119.914 -0.632 0.000 2.444 319 V HA 0.225 4.337 4.120 -0.013 0.000 0.294 319 V C -0.212 175.376 176.094 -0.843 0.000 1.022 319 V CA -1.179 60.802 62.300 -0.530 0.000 0.850 319 V CB 1.381 33.147 31.823 -0.095 0.000 0.992 319 V HN 0.786 nan 8.190 nan 0.000 0.426 320 Q N 2.376 121.796 119.800 -0.633 0.000 2.304 320 Q HA 0.344 4.676 4.340 -0.013 0.000 0.301 320 Q C 1.230 177.163 176.000 -0.113 0.000 1.063 320 Q CA 1.562 57.185 55.803 -0.301 0.000 0.947 320 Q CB 0.487 29.212 28.738 -0.023 0.000 1.201 320 Q HN 1.175 nan 8.270 nan 0.000 0.389 321 G N 3.307 112.079 108.800 -0.048 0.000 2.424 321 G HA2 -0.267 3.685 3.960 -0.013 0.000 0.207 321 G HA3 -0.267 3.685 3.960 -0.013 0.000 0.207 321 G C 0.740 175.578 174.900 -0.104 0.000 1.061 321 G CA 0.180 45.277 45.100 -0.005 0.000 0.657 321 G HN 0.667 nan 8.290 nan 0.000 0.508 322 I N 3.163 123.542 120.570 -0.318 0.000 2.361 322 I HA -0.189 3.973 4.170 -0.013 0.000 0.251 322 I C 2.811 178.811 176.117 -0.195 0.000 1.133 322 I CA 1.771 62.799 61.300 -0.453 0.000 1.413 322 I CB -0.497 37.050 38.000 -0.754 0.000 1.073 322 I HN 0.585 nan 8.210 nan 0.000 0.424 323 N N 0.820 119.523 118.700 0.005 0.000 2.149 323 N HA -0.265 4.467 4.740 -0.013 0.000 0.188 323 N C 1.249 176.798 175.510 0.065 0.000 1.019 323 N CA 1.763 54.870 53.050 0.095 0.000 0.857 323 N CB -0.703 37.922 38.487 0.229 0.000 0.997 323 N HN 0.317 nan 8.380 nan 0.000 0.426 324 D N 1.008 121.442 120.400 0.058 0.000 2.144 324 D HA -0.010 4.622 4.640 -0.013 0.000 0.199 324 D C 2.096 178.431 176.300 0.058 0.000 0.984 324 D CA 0.478 54.518 54.000 0.066 0.000 0.834 324 D CB -0.147 40.689 40.800 0.061 0.000 0.955 324 D HN 0.348 nan 8.370 nan 0.000 0.465 325 L N 0.184 121.440 121.223 0.055 0.000 2.456 325 L HA -0.082 4.250 4.340 -0.013 0.000 0.224 325 L C 2.260 179.238 176.870 0.180 0.000 1.148 325 L CA 0.135 55.086 54.840 0.184 0.000 0.825 325 L CB -0.219 41.875 42.059 0.057 0.000 0.937 325 L HN -0.063 nan 8.230 nan 0.000 0.450 326 V N -0.512 119.395 119.914 -0.011 0.000 2.427 326 V HA -0.226 3.886 4.120 -0.013 0.000 0.248 326 V C 2.541 178.604 176.094 -0.051 0.000 1.051 326 V CA 2.210 64.430 62.300 -0.132 0.000 1.048 326 V CB -0.746 30.721 31.823 -0.594 0.000 0.666 326 V HN 0.467 nan 8.190 nan 0.000 0.456 327 T N 0.564 115.124 114.554 0.010 0.000 2.708 327 T HA -0.111 4.231 4.350 -0.013 0.000 0.266 327 T C -0.071 174.659 174.700 0.050 0.000 1.037 327 T CA 1.942 64.138 62.100 0.160 0.000 1.146 327 T CB -1.260 67.713 68.868 0.176 0.000 0.865 327 T HN 0.459 nan 8.240 nan 0.000 0.435 328 P HA 0.012 nan 4.420 nan 0.000 0.216 328 P C 1.004 178.185 177.300 -0.198 0.000 1.153 328 P CA 0.830 63.742 63.100 -0.313 0.000 0.848 328 P CB -0.212 31.000 31.700 -0.814 0.000 0.787 329 F N -1.652 118.320 119.950 0.035 0.000 2.126 329 F HA -0.126 4.393 4.527 -0.013 0.000 0.299 329 F C 2.271 177.794 175.800 -0.462 0.000 1.096 329 F CA 1.265 59.084 58.000 -0.302 0.000 1.255 329 F CB -1.512 37.412 39.000 -0.127 0.000 0.997 329 F HN -0.139 nan 8.300 nan 0.000 0.479 330 F N 0.169 120.100 119.950 -0.031 0.000 2.146 330 F HA -0.129 4.390 4.527 -0.013 0.000 0.298 330 F C 2.191 178.027 175.800 0.060 0.000 1.096 330 F CA 1.175 59.219 58.000 0.073 0.000 1.275 330 F CB -0.594 38.491 39.000 0.142 0.000 1.008 330 F HN -0.232 nan 8.300 nan 0.000 0.480 331 V N -0.310 119.653 119.914 0.082 0.000 2.307 331 V HA -0.266 3.846 4.120 -0.013 0.000 0.245 331 V C 2.393 178.376 176.094 -0.184 0.000 1.045 331 V CA 1.614 63.892 62.300 -0.036 0.000 1.024 331 V CB -0.631 31.208 31.823 0.026 0.000 0.651 331 V HN 0.272 nan 8.190 nan 0.000 0.449 332 V N -0.328 119.403 119.914 -0.304 0.000 2.255 332 V HA -0.251 3.861 4.120 -0.013 0.000 0.247 332 V C 2.255 178.270 176.094 -0.132 0.000 1.051 332 V CA 2.266 64.329 62.300 -0.395 0.000 1.018 332 V CB -0.733 30.584 31.823 -0.844 0.000 0.641 332 V HN 0.453 nan 8.190 nan 0.000 0.445 333 F N -0.839 119.052 119.950 -0.098 0.000 2.206 333 F HA -0.009 4.510 4.527 -0.014 0.000 0.298 333 F C 2.124 177.896 175.800 -0.047 0.000 1.090 333 F CA 0.723 58.704 58.000 -0.031 0.000 1.323 333 F CB -0.970 38.069 39.000 0.065 0.000 1.028 333 F HN 0.070 nan 8.300 nan 0.000 0.492 334 I N -1.028 119.503 120.570 -0.066 0.000 2.493 334 I HA -0.272 3.890 4.170 -0.013 0.000 0.254 334 I C 1.873 177.998 176.117 0.014 0.000 1.160 334 I CA 0.933 62.169 61.300 -0.108 0.000 1.445 334 I CB -0.169 37.534 38.000 -0.495 0.000 1.086 334 I HN 0.101 nan 8.210 nan 0.000 0.433 335 C N 0.541 119.815 119.300 -0.043 0.000 2.449 335 C HA -0.103 4.349 4.460 -0.013 0.000 0.283 335 C C 2.387 177.330 174.990 -0.079 0.000 1.453 335 C CA 0.614 59.599 59.018 -0.055 0.000 1.779 335 C CB -1.405 26.278 27.740 -0.095 0.000 1.779 335 C HN 0.520 nan 8.230 nan 0.000 0.546 336 E N -0.953 119.180 120.200 -0.112 0.000 2.478 336 E HA -0.102 4.240 4.350 -0.013 0.000 0.198 336 E C 0.318 176.599 176.600 -0.532 0.000 1.046 336 E CA 0.906 57.106 56.400 -0.334 0.000 0.870 336 E CB 0.148 29.589 29.700 -0.432 0.000 0.818 336 E HN 0.817 nan 8.360 nan 0.000 0.527 337 Y N -0.330 119.958 120.300 -0.020 0.000 2.675 337 Y HA 0.289 4.831 4.550 -0.013 0.000 0.248 337 Y C 0.190 176.083 175.900 -0.011 0.000 1.161 337 Y CA -0.575 57.519 58.100 -0.011 0.000 1.203 337 Y CB 0.579 39.037 38.460 -0.004 0.000 1.262 337 Y HN -0.013 nan 8.280 nan 0.000 0.544 338 I N -4.188 116.427 120.570 0.076 0.000 2.969 338 I HA 0.969 5.131 4.170 -0.013 0.000 0.307 338 I C -0.134 175.990 176.117 0.010 0.000 1.149 338 I CA -1.332 59.996 61.300 0.047 0.000 1.008 338 I CB 1.393 39.418 38.000 0.041 0.000 1.232 338 I HN -0.080 nan 8.210 nan 0.000 0.435 346 V N 3.771 123.694 119.914 0.016 0.000 2.364 346 V HA 0.402 4.514 4.120 -0.013 0.000 0.252 346 V C -0.350 175.772 176.094 0.047 0.000 1.075 346 V CA -0.416 61.903 62.300 0.031 0.000 1.033 346 V CB 0.491 32.341 31.823 0.045 0.000 1.116 346 V HN 0.541 nan 8.190 nan 0.000 0.488 347 D N 4.004 124.430 120.400 0.043 0.000 2.233 347 D HA 0.302 4.934 4.640 -0.013 0.000 0.240 347 D C 0.608 176.948 176.300 0.066 0.000 1.074 347 D CA -0.373 53.656 54.000 0.049 0.000 0.838 347 D CB 2.257 43.077 40.800 0.033 0.000 1.124 347 D HN 0.189 nan 8.370 nan 0.000 0.475 348 V N 2.955 122.923 119.914 0.090 0.000 3.406 348 V HA -0.102 4.010 4.120 -0.013 0.000 0.263 348 V C 2.276 178.418 176.094 0.079 0.000 1.172 348 V CA 1.296 63.664 62.300 0.113 0.000 1.140 348 V CB -0.486 31.450 31.823 0.187 0.000 0.784 348 V HN 0.690 nan 8.190 nan 0.000 0.467 349 S N 1.511 117.245 115.700 0.057 0.000 2.400 349 S HA -0.135 4.327 4.470 -0.013 0.000 0.232 349 S C 1.964 176.586 174.600 0.037 0.000 1.025 349 S CA 1.583 59.808 58.200 0.042 0.000 0.993 349 S CB -0.665 62.553 63.200 0.031 0.000 0.808 349 S HN 0.544 nan 8.310 nan 0.000 0.478 350 G N 0.772 109.595 108.800 0.038 0.000 2.712 350 G HA2 0.262 4.214 3.960 -0.013 0.000 0.212 350 G HA3 0.262 4.214 3.960 -0.013 0.000 0.212 350 G C 0.315 175.235 174.900 0.033 0.000 1.142 350 G CA 0.029 45.149 45.100 0.034 0.000 0.789 350 G HN 0.452 nan 8.290 nan 0.000 0.535 351 V N 2.851 122.787 119.914 0.036 0.000 2.479 351 V HA 0.174 4.286 4.120 -0.013 0.000 0.281 351 V C -1.676 174.418 176.094 -0.000 0.000 1.031 351 V CA -1.556 60.753 62.300 0.016 0.000 1.038 351 V CB 0.985 32.815 31.823 0.012 0.000 0.981 351 V HN 0.086 nan 8.190 nan 0.000 0.478 352 P HA 0.103 nan 4.420 nan 0.000 0.267 352 P C 0.747 178.032 177.300 -0.025 0.000 1.200 352 P CA 0.071 63.160 63.100 -0.019 0.000 0.772 352 P CB 0.690 32.374 31.700 -0.026 0.000 0.855 353 A N 2.493 125.304 122.820 -0.014 0.000 1.917 353 A HA -0.260 4.052 4.320 -0.013 0.000 0.219 353 A C 2.140 179.708 177.584 -0.027 0.000 1.182 353 A CA 1.987 54.017 52.037 -0.013 0.000 0.633 353 A CB -1.206 17.783 19.000 -0.018 0.000 0.819 353 A HN 0.677 nan 8.150 nan 0.000 0.448 354 E N -0.709 119.468 120.200 -0.038 0.000 2.110 354 E HA -0.119 4.223 4.350 -0.013 0.000 0.193 354 E C 1.899 178.483 176.600 -0.027 0.000 0.988 354 E CA 1.281 57.657 56.400 -0.040 0.000 0.804 354 E CB -0.087 29.596 29.700 -0.029 0.000 0.745 354 E HN 0.369 nan 8.360 nan 0.000 0.458 355 V N 0.591 120.459 119.914 -0.078 0.000 2.379 355 V HA -0.206 3.906 4.120 -0.013 0.000 0.245 355 V C 2.208 178.215 176.094 -0.145 0.000 1.044 355 V CA 1.003 63.189 62.300 -0.190 0.000 1.036 355 V CB -0.293 31.309 31.823 -0.367 0.000 0.664 355 V HN 0.283 nan 8.190 nan 0.000 0.453 356 L N -0.134 121.051 121.223 -0.063 0.000 2.042 356 L HA -0.203 4.129 4.340 -0.013 0.000 0.210 356 L C 2.474 179.429 176.870 0.142 0.000 1.076 356 L CA 2.074 56.944 54.840 0.050 0.000 0.749 356 L CB -0.860 41.250 42.059 0.084 0.000 0.893 356 L HN 0.395 nan 8.230 nan 0.000 0.432 357 C N -0.725 118.648 119.300 0.122 0.000 2.425 357 C HA -0.133 4.319 4.460 -0.013 0.000 0.277 357 C C 2.519 177.756 174.990 0.412 0.000 1.280 357 C CA 0.755 59.904 59.018 0.219 0.000 1.744 357 C CB -1.359 26.372 27.740 -0.014 0.000 1.989 357 C HN 0.595 nan 8.230 nan 0.000 0.491 358 N N 1.144 120.029 118.700 0.308 0.000 2.120 358 N HA -0.020 4.712 4.740 -0.013 0.000 0.188 358 N C 1.506 177.139 175.510 0.204 0.000 1.024 358 N CA 1.190 54.417 53.050 0.295 0.000 0.852 358 N CB -0.472 38.118 38.487 0.172 0.000 1.003 358 N HN 0.486 nan 8.380 nan 0.000 0.424 359 I N 1.183 121.847 120.570 0.157 0.000 2.208 359 I HA -0.264 3.898 4.170 -0.013 0.000 0.245 359 I C 2.410 178.687 176.117 0.266 0.000 1.097 359 I CA 1.189 62.605 61.300 0.193 0.000 1.363 359 I CB -0.235 37.843 38.000 0.129 0.000 1.051 359 I HN 0.274 nan 8.210 nan 0.000 0.413 360 E N 1.334 121.701 120.200 0.279 0.000 2.077 360 E HA -0.260 4.082 4.350 -0.013 0.000 0.193 360 E C 2.266 178.831 176.600 -0.058 0.000 0.989 360 E CA 1.411 57.951 56.400 0.234 0.000 0.800 360 E CB -0.041 29.847 29.700 0.314 0.000 0.746 360 E HN 0.484 nan 8.360 nan 0.000 0.452 361 A N 1.384 124.164 122.820 -0.067 0.000 1.877 361 A HA -0.224 4.088 4.320 -0.013 0.000 0.216 361 A C 1.835 179.342 177.584 -0.129 0.000 1.186 361 A CA 1.933 53.750 52.037 -0.367 0.000 0.620 361 A CB -0.666 18.295 19.000 -0.066 0.000 0.822 361 A HN 0.307 nan 8.150 nan 0.000 0.443 362 D N -0.429 119.999 120.400 0.047 0.000 2.123 362 D HA -0.109 4.524 4.640 -0.013 0.000 0.196 362 D C 2.031 178.336 176.300 0.008 0.000 0.992 362 D CA 1.927 55.893 54.000 -0.056 0.000 0.833 362 D CB -0.831 39.908 40.800 -0.102 0.000 0.954 362 D HN 0.417 nan 8.370 nan 0.000 0.455 363 T N -0.142 114.537 114.554 0.209 0.000 2.746 363 T HA -0.196 4.146 4.350 -0.013 0.000 0.267 363 T C 1.778 176.398 174.700 -0.133 0.000 1.039 363 T CA 1.056 63.268 62.100 0.187 0.000 1.142 363 T CB -0.545 68.490 68.868 0.279 0.000 0.866 363 T HN 0.234 nan 8.240 nan 0.000 0.444 364 Y N 0.184 120.270 120.300 -0.356 0.000 2.128 364 Y HA -0.199 4.343 4.550 -0.013 0.000 0.284 364 Y C 2.060 177.704 175.900 -0.428 0.000 1.154 364 Y CA 1.239 59.054 58.100 -0.474 0.000 1.149 364 Y CB -0.449 37.519 38.460 -0.821 0.000 0.976 364 Y HN 0.270 nan 8.280 nan 0.000 0.505 365 W N -1.202 119.948 121.300 -0.250 0.000 2.388 365 W HA -0.158 4.494 4.660 -0.014 0.000 0.294 365 W C 2.640 178.876 176.519 -0.473 0.000 1.212 365 W CA 0.989 58.142 57.345 -0.319 0.000 1.271 365 W CB -0.784 28.453 29.460 -0.371 0.000 1.126 365 W HN 0.079 nan 8.180 nan 0.000 0.535 366 C N -0.586 118.459 119.300 -0.425 0.000 2.466 366 C HA -0.158 4.294 4.460 -0.013 0.000 0.278 366 C C 2.758 177.153 174.990 -0.991 0.000 1.288 366 C CA 0.828 59.484 59.018 -0.603 0.000 1.722 366 C CB -1.246 26.188 27.740 -0.509 0.000 2.017 366 C HN 0.394 nan 8.230 nan 0.000 0.488 367 M N 0.877 119.812 119.600 -1.108 0.000 2.080 367 M HA -0.188 4.284 4.480 -0.013 0.000 0.260 367 M C 2.301 178.293 176.300 -0.514 0.000 1.068 367 M CA 1.818 56.678 55.300 -0.733 0.000 1.109 367 M CB -0.306 31.995 32.600 -0.499 0.000 1.342 367 M HN 0.375 nan 8.290 nan 0.000 0.405 368 S N 0.389 115.819 115.700 -0.450 0.000 2.370 368 S HA -0.189 4.273 4.470 -0.013 0.000 0.226 368 S C 1.747 176.295 174.600 -0.086 0.000 1.033 368 S CA 1.637 59.717 58.200 -0.200 0.000 1.011 368 S CB -0.253 62.863 63.200 -0.140 0.000 0.852 368 S HN 0.364 nan 8.310 nan 0.000 0.457 369 K N 1.386 121.721 120.400 -0.109 0.000 2.025 369 K HA 0.085 4.397 4.320 -0.013 0.000 0.207 369 K C 1.990 178.511 176.600 -0.132 0.000 1.049 369 K CA 0.836 57.093 56.287 -0.051 0.000 0.933 369 K CB -0.585 31.906 32.500 -0.016 0.000 0.714 369 K HN 0.275 nan 8.250 nan 0.000 0.438 370 L N 0.515 121.568 121.223 -0.283 0.000 1.997 370 L HA -0.265 4.067 4.340 -0.013 0.000 0.216 370 L C 1.925 178.577 176.870 -0.363 0.000 1.074 370 L CA 1.625 56.160 54.840 -0.507 0.000 0.763 370 L CB -0.218 41.416 42.059 -0.709 0.000 0.890 370 L HN 0.241 nan 8.230 nan 0.000 0.434 371 L N -0.555 120.501 121.223 -0.278 0.000 2.141 371 L HA -0.205 4.127 4.340 -0.013 0.000 0.209 371 L C 2.087 178.956 176.870 -0.001 0.000 1.094 371 L CA 0.897 55.643 54.840 -0.157 0.000 0.763 371 L CB -0.663 41.252 42.059 -0.241 0.000 0.908 371 L HN 0.282 nan 8.230 nan 0.000 0.437 372 D N 0.143 120.554 120.400 0.018 0.000 2.263 372 D HA -0.123 4.510 4.640 -0.013 0.000 0.208 372 D C 2.016 178.342 176.300 0.044 0.000 0.971 372 D CA 1.314 55.354 54.000 0.067 0.000 0.867 372 D CB -0.078 40.773 40.800 0.085 0.000 0.929 372 D HN 0.372 nan 8.370 nan 0.000 0.492 373 G N 0.507 109.312 108.800 0.008 0.000 2.880 373 G HA2 0.076 4.028 3.960 -0.013 0.000 0.209 373 G HA3 0.076 4.028 3.960 -0.013 0.000 0.209 373 G C 1.158 176.065 174.900 0.013 0.000 1.157 373 G CA -0.104 45.008 45.100 0.021 0.000 0.779 373 G HN 0.417 nan 8.290 nan 0.000 0.539 374 I N -3.015 117.556 120.570 0.002 0.000 3.083 374 I HA 0.354 4.516 4.170 -0.013 0.000 0.336 374 I C 0.992 177.120 176.117 0.018 0.000 1.497 374 I CA -0.447 60.845 61.300 -0.013 0.000 0.936 374 I CB 0.377 38.346 38.000 -0.053 0.000 1.671 374 I HN -0.109 nan 8.210 nan 0.000 0.535 375 Q N 2.023 121.856 119.800 0.054 0.000 2.135 375 Q HA -0.185 4.147 4.340 -0.013 0.000 0.204 375 Q C 1.286 177.333 176.000 0.079 0.000 0.981 375 Q CA 2.271 58.139 55.803 0.109 0.000 0.856 375 Q CB 0.003 28.800 28.738 0.099 0.000 0.902 375 Q HN 0.785 nan 8.270 nan 0.000 0.425 376 D N -0.328 120.076 120.400 0.007 0.000 2.347 376 D HA -0.113 4.519 4.640 -0.013 0.000 0.215 376 D C 1.006 177.233 176.300 -0.120 0.000 0.976 376 D CA 0.460 54.446 54.000 -0.023 0.000 0.884 376 D CB -0.378 40.408 40.800 -0.025 0.000 0.915 376 D HN 0.060 nan 8.370 nan 0.000 0.526 377 N N -0.299 118.239 118.700 -0.269 0.000 2.364 377 N HA -0.132 4.600 4.740 -0.013 0.000 0.183 377 N C 0.177 175.230 175.510 -0.762 0.000 1.022 377 N CA 0.869 53.528 53.050 -0.651 0.000 0.883 377 N CB -0.171 37.653 38.487 -1.105 0.000 0.965 377 N HN 0.392 nan 8.380 nan 0.000 0.438 378 Y N -1.314 118.989 120.300 0.005 0.000 2.610 378 Y HA 0.223 4.765 4.550 -0.013 0.000 0.254 378 Y C 0.875 176.829 175.900 0.090 0.000 1.110 378 Y CA -0.711 57.409 58.100 0.033 0.000 1.238 378 Y CB -0.502 37.979 38.460 0.036 0.000 1.322 378 Y HN -0.137 nan 8.280 nan 0.000 0.547 379 T N -2.352 112.310 114.554 0.180 0.000 2.726 379 T HA 0.070 4.412 4.350 -0.013 0.000 0.294 379 T C 0.057 174.865 174.700 0.180 0.000 1.013 379 T CA -0.591 61.618 62.100 0.182 0.000 0.996 379 T CB 0.549 69.506 68.868 0.148 0.000 1.016 379 T HN 0.103 nan 8.240 nan 0.000 0.529 380 F N 1.854 121.844 119.950 0.066 0.000 2.580 380 F HA 0.262 4.781 4.527 -0.013 0.000 0.398 380 F C 1.408 177.236 175.800 0.046 0.000 1.023 380 F CA 0.649 58.681 58.000 0.054 0.000 1.188 380 F CB -0.946 38.077 39.000 0.039 0.000 1.005 380 F HN 1.111 nan 8.300 nan 0.000 0.546 381 A N 3.710 126.251 122.820 -0.464 0.000 3.396 381 A HA -0.324 3.988 4.320 -0.013 0.000 0.267 381 A C 0.925 178.459 177.584 -0.082 0.000 1.139 381 A CA 1.110 52.965 52.037 -0.303 0.000 1.115 381 A CB -2.288 16.572 19.000 -0.232 0.000 1.133 381 A HN 0.933 nan 8.150 nan 0.000 0.920 382 Q N -3.276 116.503 119.800 -0.034 0.000 2.431 382 Q HA -0.230 4.102 4.340 -0.013 0.000 0.344 382 Q C -1.243 174.727 176.000 -0.050 0.000 1.384 382 Q CA 0.689 56.472 55.803 -0.034 0.000 0.984 382 Q CB -1.186 27.553 28.738 0.002 0.000 1.204 382 Q HN 0.774 nan 8.270 nan 0.000 0.392 383 P HA -0.130 nan 4.420 nan 0.000 0.226 383 P C 1.401 178.667 177.300 -0.057 0.000 1.153 383 P CA 1.583 64.667 63.100 -0.026 0.000 0.777 383 P CB 0.036 31.737 31.700 0.002 0.000 0.794 384 G N 0.595 109.337 108.800 -0.097 0.000 2.408 384 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.217 384 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.217 384 G C 1.505 176.310 174.900 -0.158 0.000 1.150 384 G CA 0.342 45.367 45.100 -0.126 0.000 0.776 384 G HN 0.140 nan 8.290 nan 0.000 0.542 385 I N 0.437 120.883 120.570 -0.207 0.000 2.193 385 I HA -0.104 4.058 4.170 -0.013 0.000 0.240 385 I C 2.825 178.861 176.117 -0.135 0.000 1.084 385 I CA 1.092 62.238 61.300 -0.256 0.000 1.365 385 I CB -1.225 36.509 38.000 -0.444 0.000 1.064 385 I HN 0.156 nan 8.210 nan 0.000 0.410 386 Q N 0.021 119.787 119.800 -0.058 0.000 2.096 386 Q HA -0.232 4.100 4.340 -0.013 0.000 0.204 386 Q C 2.170 178.139 176.000 -0.051 0.000 0.982 386 Q CA 1.779 57.568 55.803 -0.023 0.000 0.850 386 Q CB -0.485 28.253 28.738 0.000 0.000 0.901 386 Q HN 0.342 nan 8.270 nan 0.000 0.422 387 M N 0.442 120.008 119.600 -0.058 0.000 2.086 387 M HA -0.173 4.299 4.480 -0.013 0.000 0.261 387 M C 1.421 177.675 176.300 -0.077 0.000 1.067 387 M CA 1.831 57.095 55.300 -0.060 0.000 1.116 387 M CB -0.062 32.508 32.600 -0.050 0.000 1.348 387 M HN -0.014 nan 8.290 nan 0.000 0.407 388 K N -1.161 119.187 120.400 -0.086 0.000 2.097 388 K HA -0.089 4.223 4.320 -0.013 0.000 0.206 388 K C 1.791 178.326 176.600 -0.109 0.000 1.049 388 K CA 1.508 57.740 56.287 -0.092 0.000 0.933 388 K CB -0.410 32.044 32.500 -0.078 0.000 0.717 388 K HN 0.234 nan 8.250 nan 0.000 0.442 389 V N 1.653 121.502 119.914 -0.109 0.000 2.407 389 V HA -0.242 3.870 4.120 -0.013 0.000 0.248 389 V C 2.251 178.242 176.094 -0.172 0.000 1.055 389 V CA 1.663 63.886 62.300 -0.128 0.000 1.049 389 V CB -0.339 31.422 31.823 -0.103 0.000 0.662 389 V HN 0.244 nan 8.190 nan 0.000 0.455 390 K N 0.418 120.734 120.400 -0.140 0.000 2.062 390 K HA -0.034 4.278 4.320 -0.013 0.000 0.205 390 K C 2.014 178.506 176.600 -0.179 0.000 1.051 390 K CA 1.673 57.869 56.287 -0.152 0.000 0.941 390 K CB -0.398 32.046 32.500 -0.094 0.000 0.719 390 K HN 0.373 nan 8.250 nan 0.000 0.440 391 M N 0.116 119.626 119.600 -0.150 0.000 2.213 391 M HA -0.110 4.362 4.480 -0.013 0.000 0.263 391 M C 1.943 178.119 176.300 -0.207 0.000 1.062 391 M CA 1.099 56.305 55.300 -0.156 0.000 1.105 391 M CB -0.347 32.175 32.600 -0.129 0.000 1.385 391 M HN 0.181 nan 8.290 nan 0.000 0.417 392 L N 0.858 121.950 121.223 -0.218 0.000 2.046 392 L HA -0.195 4.137 4.340 -0.013 0.000 0.208 392 L C 2.246 178.914 176.870 -0.336 0.000 1.077 392 L CA 2.030 56.742 54.840 -0.213 0.000 0.747 392 L CB -0.630 41.358 42.059 -0.118 0.000 0.896 392 L HN 0.336 nan 8.230 nan 0.000 0.432 393 E N -0.878 118.990 120.200 -0.554 0.000 2.047 393 E HA -0.224 4.118 4.350 -0.013 0.000 0.191 393 E C 1.908 178.237 176.600 -0.451 0.000 0.987 393 E CA 1.260 57.139 56.400 -0.869 0.000 0.799 393 E CB -0.075 29.151 29.700 -0.790 0.000 0.752 393 E HN 0.518 nan 8.360 nan 0.000 0.449 394 E N 0.558 120.581 120.200 -0.296 0.000 2.153 394 E HA -0.182 4.160 4.350 -0.013 0.000 0.194 394 E C 2.153 178.646 176.600 -0.178 0.000 0.988 394 E CA 0.597 56.870 56.400 -0.211 0.000 0.811 394 E CB -0.287 29.328 29.700 -0.141 0.000 0.746 394 E HN 0.295 nan 8.360 nan 0.000 0.466 395 L N 0.610 121.733 121.223 -0.166 0.000 2.005 395 L HA -0.101 4.231 4.340 -0.013 0.000 0.207 395 L C 2.278 179.113 176.870 -0.059 0.000 1.072 395 L CA 1.324 56.101 54.840 -0.105 0.000 0.744 395 L CB -0.596 41.375 42.059 -0.147 0.000 0.895 395 L HN -0.121 nan 8.230 nan 0.000 0.433 396 V N 0.143 120.030 119.914 -0.046 0.000 2.515 396 V HA -0.225 3.887 4.120 -0.013 0.000 0.250 396 V C 2.790 178.883 176.094 -0.002 0.000 1.058 396 V CA 1.513 63.855 62.300 0.070 0.000 1.064 396 V CB -0.948 31.040 31.823 0.275 0.000 0.675 396 V HN 0.753 nan 8.190 nan 0.000 0.461 397 S N 0.732 116.280 115.700 -0.252 0.000 2.400 397 S HA -0.242 4.220 4.470 -0.013 0.000 0.232 397 S C 2.029 176.551 174.600 -0.131 0.000 1.025 397 S CA 1.450 59.393 58.200 -0.430 0.000 0.993 397 S CB -0.402 62.377 63.200 -0.702 0.000 0.808 397 S HN 0.636 nan 8.310 nan 0.000 0.478 398 R N 0.816 121.268 120.500 -0.079 0.000 2.100 398 R HA 0.283 4.615 4.340 -0.013 0.000 0.220 398 R C 2.466 178.781 176.300 0.026 0.000 1.091 398 R CA 1.308 57.399 56.100 -0.016 0.000 0.986 398 R CB -0.435 29.858 30.300 -0.012 0.000 0.888 398 R HN 0.725 nan 8.270 nan 0.000 0.444 399 I N -2.955 117.641 120.570 0.045 0.000 3.228 399 I HA 0.202 4.364 4.170 -0.013 0.000 0.279 399 I C 0.127 176.295 176.117 0.085 0.000 1.221 399 I CA 0.553 61.896 61.300 0.072 0.000 1.458 399 I CB 0.561 38.615 38.000 0.091 0.000 1.105 399 I HN -0.200 nan 8.210 nan 0.000 0.445 400 D N 1.148 121.608 120.400 0.100 0.000 2.752 400 D HA 0.221 4.853 4.640 -0.013 0.000 0.242 400 D C 0.971 177.367 176.300 0.160 0.000 1.295 400 D CA 0.597 54.670 54.000 0.123 0.000 0.846 400 D CB 1.113 41.996 40.800 0.139 0.000 1.454 400 D HN 0.318 nan 8.370 nan 0.000 0.535 401 E N 1.185 121.469 120.200 0.139 0.000 2.208 401 E HA -0.187 4.155 4.350 -0.013 0.000 0.193 401 E C 1.544 178.268 176.600 0.207 0.000 0.988 401 E CA 1.164 57.673 56.400 0.181 0.000 0.828 401 E CB -0.269 29.507 29.700 0.128 0.000 0.763 401 E HN 0.549 nan 8.360 nan 0.000 0.478 402 Q N -0.239 119.653 119.800 0.154 0.000 2.046 402 Q HA -0.107 4.225 4.340 -0.013 0.000 0.200 402 Q C 2.403 178.502 176.000 0.166 0.000 0.975 402 Q CA 1.671 57.557 55.803 0.138 0.000 0.836 402 Q CB -0.182 28.611 28.738 0.090 0.000 0.896 402 Q HN 0.467 nan 8.270 nan 0.000 0.428 403 V N 0.371 120.384 119.914 0.164 0.000 2.287 403 V HA -0.303 3.809 4.120 -0.013 0.000 0.248 403 V C 2.229 178.475 176.094 0.254 0.000 1.053 403 V CA 2.351 64.759 62.300 0.181 0.000 1.027 403 V CB -0.882 31.043 31.823 0.170 0.000 0.646 403 V HN 0.546 nan 8.190 nan 0.000 0.447 404 H N 0.745 119.939 119.070 0.206 0.000 2.321 404 H HA -0.186 4.362 4.556 -0.013 0.000 0.295 404 H C 2.443 177.896 175.328 0.208 0.000 1.102 404 H CA 2.295 58.495 56.048 0.253 0.000 1.266 404 H CB -0.058 29.845 29.762 0.235 0.000 1.363 404 H HN 0.332 nan 8.280 nan 0.000 0.492 405 R N -1.602 118.956 120.500 0.097 0.000 2.093 405 R HA -0.076 4.256 4.340 -0.013 0.000 0.224 405 R C 2.242 178.591 176.300 0.081 0.000 1.101 405 R CA 1.104 57.221 56.100 0.029 0.000 0.979 405 R CB -0.382 29.978 30.300 0.099 0.000 0.877 405 R HN 0.488 nan 8.270 nan 0.000 0.441 406 H N 1.222 120.337 119.070 0.076 0.000 2.353 406 H HA -0.041 4.508 4.556 -0.013 0.000 0.300 406 H C 1.925 177.362 175.328 0.182 0.000 1.090 406 H CA 1.557 57.698 56.048 0.155 0.000 1.327 406 H CB -0.057 29.773 29.762 0.113 0.000 1.383 406 H HN 0.033 nan 8.280 nan 0.000 0.508 407 L N -0.298 120.996 121.223 0.119 0.000 2.046 407 L HA -0.162 4.170 4.340 -0.013 0.000 0.208 407 L C 2.326 179.195 176.870 -0.002 0.000 1.077 407 L CA 1.733 56.588 54.840 0.026 0.000 0.747 407 L CB -0.457 41.558 42.059 -0.074 0.000 0.896 407 L HN 0.380 nan 8.230 nan 0.000 0.432 408 D N -0.417 119.947 120.400 -0.061 0.000 2.097 408 D HA -0.258 4.374 4.640 -0.013 0.000 0.195 408 D C 2.170 178.413 176.300 -0.095 0.000 0.989 408 D CA 1.134 55.087 54.000 -0.079 0.000 0.827 408 D CB 0.071 40.791 40.800 -0.134 0.000 0.966 408 D HN 0.078 nan 8.370 nan 0.000 0.456 409 Q N -0.358 119.364 119.800 -0.131 0.000 2.152 409 Q HA -0.177 4.155 4.340 -0.013 0.000 0.206 409 Q C 0.874 176.590 176.000 -0.475 0.000 0.985 409 Q CA 1.765 57.393 55.803 -0.292 0.000 0.863 409 Q CB -0.348 28.199 28.738 -0.317 0.000 0.904 409 Q HN 0.546 nan 8.270 nan 0.000 0.422 410 H N 0.056 119.037 119.070 -0.148 0.000 2.507 410 H HA 0.243 4.790 4.556 -0.013 0.000 0.294 410 H C -0.453 174.919 175.328 0.073 0.000 1.064 410 H CA 0.369 56.376 56.048 -0.069 0.000 1.138 410 H CB 0.469 30.139 29.762 -0.153 0.000 1.515 410 H HN 0.180 nan 8.280 nan 0.000 0.547 411 E N -0.558 119.665 120.200 0.040 0.000 2.586 411 E HA -0.161 4.181 4.350 -0.013 0.000 0.259 411 E C -0.690 176.024 176.600 0.191 0.000 1.107 411 E CA 0.417 56.813 56.400 -0.008 0.000 0.754 411 E CB -1.929 27.622 29.700 -0.248 0.000 1.335 411 E HN 0.211 nan 8.360 nan 0.000 0.411 412 V N 1.226 121.305 119.914 0.275 0.000 2.383 412 V HA 0.251 4.363 4.120 -0.013 0.000 0.275 412 V C 0.998 177.189 176.094 0.162 0.000 1.036 412 V CA -0.242 62.243 62.300 0.309 0.000 0.889 412 V CB 1.351 33.289 31.823 0.193 0.000 0.985 412 V HN 0.070 nan 8.190 nan 0.000 0.459 413 R N 3.002 123.596 120.500 0.158 0.000 2.404 413 R HA 0.320 4.652 4.340 -0.013 0.000 0.291 413 R C 0.331 176.642 176.300 0.017 0.000 1.025 413 R CA -0.492 55.672 56.100 0.106 0.000 0.991 413 R CB 0.920 31.266 30.300 0.076 0.000 1.053 413 R HN 0.654 nan 8.270 nan 0.000 0.479 414 Y N 1.059 121.282 120.300 -0.130 0.000 2.256 414 Y HA -0.239 4.303 4.550 -0.014 0.000 0.288 414 Y C 2.000 177.450 175.900 -0.750 0.000 1.155 414 Y CA 1.095 58.864 58.100 -0.552 0.000 1.203 414 Y CB -0.112 38.142 38.460 -0.343 0.000 0.980 414 Y HN 0.498 nan 8.280 nan 0.000 0.530 415 L N 0.236 121.343 121.223 -0.192 0.000 2.191 415 L HA -0.216 4.117 4.340 -0.013 0.000 0.212 415 L C 1.986 178.764 176.870 -0.152 0.000 1.103 415 L CA 1.654 56.411 54.840 -0.139 0.000 0.769 415 L CB -0.579 41.462 42.059 -0.031 0.000 0.908 415 L HN 0.255 nan 8.230 nan 0.000 0.438 416 Q N -1.516 118.197 119.800 -0.144 0.000 2.224 416 Q HA -0.156 4.176 4.340 -0.013 0.000 0.203 416 Q C 1.638 177.626 176.000 -0.020 0.000 0.970 416 Q CA 1.902 57.683 55.803 -0.037 0.000 0.865 416 Q CB -0.091 28.694 28.738 0.078 0.000 0.922 416 Q HN 0.760 nan 8.270 nan 0.000 0.445 417 F N -3.597 116.258 119.950 -0.158 0.000 2.619 417 F HA 0.527 5.046 4.527 -0.014 0.000 0.281 417 F C 1.770 177.243 175.800 -0.546 0.000 1.065 417 F CA 0.123 57.953 58.000 -0.283 0.000 1.304 417 F CB -0.373 38.424 39.000 -0.339 0.000 1.059 417 F HN -0.151 nan 8.300 nan 0.000 0.648 418 A N 0.158 122.290 122.820 -1.148 0.000 2.169 418 A HA 0.079 4.391 4.320 -0.013 0.000 0.212 418 A C 1.888 179.336 177.584 -0.226 0.000 1.153 418 A CA 0.372 51.893 52.037 -0.860 0.000 0.756 418 A CB -1.409 17.088 19.000 -0.838 0.000 0.813 418 A HN 0.499 nan 8.150 nan 0.000 0.471 419 F N 0.795 120.602 119.950 -0.238 0.000 2.095 419 F HA -0.210 4.309 4.527 -0.013 0.000 0.298 419 F C 2.315 178.129 175.800 0.023 0.000 1.104 419 F CA 2.202 60.149 58.000 -0.088 0.000 1.232 419 F CB -0.100 38.852 39.000 -0.080 0.000 0.987 419 F HN 0.197 nan 8.300 nan 0.000 0.475 420 R N -0.877 119.794 120.500 0.284 0.000 2.120 420 R HA -0.196 4.137 4.340 -0.013 0.000 0.234 420 R C 2.073 178.574 176.300 0.335 0.000 1.123 420 R CA 1.731 58.008 56.100 0.294 0.000 0.975 420 R CB -0.513 29.984 30.300 0.330 0.000 0.866 420 R HN 0.369 nan 8.270 nan 0.000 0.446 421 W N -0.176 121.185 121.300 0.102 0.000 2.363 421 W HA -0.125 4.527 4.660 -0.013 0.000 0.296 421 W C 1.876 178.499 176.519 0.173 0.000 1.212 421 W CA 0.648 58.077 57.345 0.140 0.000 1.260 421 W CB -0.446 29.116 29.460 0.170 0.000 1.131 421 W HN 0.118 nan 8.180 nan 0.000 0.530 422 M N -0.951 118.795 119.600 0.243 0.000 2.216 422 M HA -0.042 4.431 4.480 -0.013 0.000 0.264 422 M C 1.784 178.033 176.300 -0.085 0.000 1.080 422 M CA 1.218 56.571 55.300 0.089 0.000 1.153 422 M CB -1.940 30.602 32.600 -0.097 0.000 1.356 422 M HN 0.020 nan 8.290 nan 0.000 0.432 423 N N 1.102 119.672 118.700 -0.217 0.000 2.104 423 N HA -0.158 4.574 4.740 -0.013 0.000 0.190 423 N C 0.806 176.357 175.510 0.069 0.000 1.024 423 N CA 1.487 54.432 53.050 -0.176 0.000 0.853 423 N CB -0.027 38.280 38.487 -0.300 0.000 1.008 423 N HN 0.329 nan 8.380 nan 0.000 0.424 424 N N -0.271 118.480 118.700 0.086 0.000 2.205 424 N HA 0.299 5.031 4.740 -0.013 0.000 0.201 424 N C -0.629 174.961 175.510 0.133 0.000 1.128 424 N CA -0.054 53.065 53.050 0.115 0.000 0.867 424 N CB 0.418 38.977 38.487 0.121 0.000 0.996 424 N HN 0.093 nan 8.380 nan 0.000 0.503 425 L N 0.806 122.085 121.223 0.093 0.000 3.660 425 L HA -0.279 4.053 4.340 -0.013 0.000 0.440 425 L C -0.193 176.803 176.870 0.211 0.000 1.262 425 L CA -0.020 54.840 54.840 0.033 0.000 0.837 425 L CB -1.399 40.727 42.059 0.111 0.000 1.689 425 L HN 0.311 nan 8.230 nan 0.000 0.890 426 L N -3.376 117.957 121.223 0.183 0.000 4.813 426 L HA -0.378 3.954 4.340 -0.013 0.000 0.434 426 L C 1.903 178.724 176.870 -0.082 0.000 1.106 426 L CA 1.488 56.309 54.840 -0.032 0.000 0.991 426 L CB -0.986 40.960 42.059 -0.188 0.000 2.005 426 L HN 0.517 nan 8.230 nan 0.000 0.817 427 M N -1.214 118.394 119.600 0.012 0.000 2.374 427 M HA -0.115 4.357 4.480 -0.013 0.000 0.264 427 M C 1.786 178.061 176.300 -0.043 0.000 1.067 427 M CA 1.377 56.654 55.300 -0.038 0.000 1.103 427 M CB -0.185 32.408 32.600 -0.013 0.000 1.402 427 M HN 0.244 nan 8.290 nan 0.000 0.444 428 R N 0.305 120.803 120.500 -0.002 0.000 2.310 428 R HA 0.033 4.365 4.340 -0.013 0.000 0.202 428 R C 0.954 177.235 176.300 -0.033 0.000 0.933 428 R CA 0.618 56.722 56.100 0.006 0.000 1.054 428 R CB -0.045 30.296 30.300 0.069 0.000 0.985 428 R HN 0.412 nan 8.270 nan 0.000 0.489 429 E N 0.198 120.333 120.200 -0.109 0.000 2.447 429 E HA 0.067 4.409 4.350 -0.013 0.000 0.204 429 E C 1.017 177.486 176.600 -0.218 0.000 0.977 429 E CA 0.200 56.502 56.400 -0.164 0.000 0.950 429 E CB 0.626 30.152 29.700 -0.291 0.000 0.975 429 E HN 0.101 nan 8.360 nan 0.000 0.496 430 V N -1.456 118.323 119.914 -0.225 0.000 3.078 430 V HA 0.641 4.753 4.120 -0.013 0.000 0.311 430 V C -2.954 173.058 176.094 -0.136 0.000 1.138 430 V CA -2.888 59.288 62.300 -0.207 0.000 1.007 430 V CB 1.970 33.670 31.823 -0.205 0.000 1.045 430 V HN -0.267 nan 8.190 nan 0.000 0.432 431 P HA 0.223 nan 4.420 nan 0.000 0.270 431 P C 0.670 177.914 177.300 -0.092 0.000 1.223 431 P CA -0.301 62.756 63.100 -0.072 0.000 0.785 431 P CB 0.674 32.355 31.700 -0.032 0.000 0.923 432 L N 3.045 124.210 121.223 -0.097 0.000 2.079 432 L HA -0.192 4.140 4.340 -0.013 0.000 0.210 432 L C 2.422 179.203 176.870 -0.149 0.000 1.081 432 L CA 1.838 56.594 54.840 -0.139 0.000 0.752 432 L CB -0.953 41.041 42.059 -0.109 0.000 0.896 432 L HN 0.360 nan 8.230 nan 0.000 0.433 433 R N -1.703 118.738 120.500 -0.098 0.000 2.127 433 R HA -0.154 4.178 4.340 -0.013 0.000 0.238 433 R C 2.166 178.414 176.300 -0.087 0.000 1.134 433 R CA 1.741 57.788 56.100 -0.088 0.000 0.975 433 R CB -1.743 28.526 30.300 -0.052 0.000 0.865 433 R HN 0.404 nan 8.270 nan 0.000 0.447 434 C N 0.745 120.004 119.300 -0.068 0.000 2.457 434 C HA 0.018 4.470 4.460 -0.013 0.000 0.278 434 C C 2.668 177.577 174.990 -0.135 0.000 1.309 434 C CA 1.085 60.072 59.018 -0.051 0.000 1.735 434 C CB -0.700 27.062 27.740 0.036 0.000 1.992 434 C HN 0.595 nan 8.230 nan 0.000 0.493 435 T N 1.463 115.884 114.554 -0.222 0.000 2.788 435 T HA -0.087 4.255 4.350 -0.013 0.000 0.268 435 T C 1.640 176.050 174.700 -0.483 0.000 1.044 435 T CA 1.299 63.154 62.100 -0.409 0.000 1.139 435 T CB -0.269 68.280 68.868 -0.532 0.000 0.867 435 T HN 0.475 nan 8.240 nan 0.000 0.454 436 I N 0.726 121.111 120.570 -0.308 0.000 2.179 436 I HA -0.185 3.977 4.170 -0.013 0.000 0.242 436 I C 2.779 178.930 176.117 0.056 0.000 1.088 436 I CA 1.144 62.384 61.300 -0.100 0.000 1.357 436 I CB -0.244 37.668 38.000 -0.146 0.000 1.051 436 I HN 0.072 nan 8.210 nan 0.000 0.409 437 R N 1.323 121.800 120.500 -0.039 0.000 2.073 437 R HA -0.180 4.152 4.340 -0.013 0.000 0.234 437 R C 2.117 178.377 176.300 -0.065 0.000 1.134 437 R CA 1.683 57.769 56.100 -0.024 0.000 0.952 437 R CB -1.061 29.206 30.300 -0.055 0.000 0.850 437 R HN 0.165 nan 8.270 nan 0.000 0.433 438 L N -0.465 120.671 121.223 -0.145 0.000 2.051 438 L HA -0.190 4.142 4.340 -0.013 0.000 0.214 438 L C 1.741 178.405 176.870 -0.344 0.000 1.076 438 L CA 1.810 56.473 54.840 -0.295 0.000 0.758 438 L CB -0.639 41.235 42.059 -0.309 0.000 0.890 438 L HN 0.327 nan 8.230 nan 0.000 0.433 439 W N -0.309 120.742 121.300 -0.414 0.000 2.519 439 W HA -0.058 4.593 4.660 -0.014 0.000 0.266 439 W C 2.290 178.597 176.519 -0.354 0.000 1.253 439 W CA 0.330 57.417 57.345 -0.431 0.000 1.274 439 W CB -1.004 28.234 29.460 -0.370 0.000 1.114 439 W HN 0.223 nan 8.180 nan 0.000 0.596 440 D N -0.500 119.976 120.400 0.126 0.000 2.106 440 D HA -0.167 4.465 4.640 -0.013 0.000 0.191 440 D C 2.037 178.316 176.300 -0.035 0.000 0.997 440 D CA 2.469 56.570 54.000 0.169 0.000 0.834 440 D CB -0.820 40.097 40.800 0.195 0.000 0.956 440 D HN 0.052 nan 8.370 nan 0.000 0.448 441 T N 0.294 114.734 114.554 -0.190 0.000 2.812 441 T HA -0.123 4.219 4.350 -0.013 0.000 0.264 441 T C 1.760 176.347 174.700 -0.188 0.000 1.042 441 T CA 0.564 62.444 62.100 -0.367 0.000 1.140 441 T CB -0.348 68.119 68.868 -0.668 0.000 0.870 441 T HN 0.102 nan 8.240 nan 0.000 0.445 442 Y N 1.960 122.053 120.300 -0.345 0.000 2.193 442 Y HA -0.106 4.436 4.550 -0.014 0.000 0.285 442 Y C 2.523 178.094 175.900 -0.549 0.000 1.166 442 Y CA 0.549 58.292 58.100 -0.595 0.000 1.181 442 Y CB -0.931 36.725 38.460 -1.341 0.000 0.976 442 Y HN 0.347 nan 8.280 nan 0.000 0.520 443 Q N -1.161 118.500 119.800 -0.232 0.000 2.435 443 Q HA -0.044 4.288 4.340 -0.013 0.000 0.207 443 Q C 2.056 178.066 176.000 0.017 0.000 0.956 443 Q CA 0.860 56.618 55.803 -0.075 0.000 0.917 443 Q CB 0.075 28.753 28.738 -0.102 0.000 0.997 443 Q HN 0.278 nan 8.270 nan 0.000 0.497 444 S N -0.046 115.665 115.700 0.018 0.000 2.486 444 S HA 0.043 4.505 4.470 -0.013 0.000 0.220 444 S C 0.372 175.041 174.600 0.114 0.000 1.011 444 S CA 0.216 58.477 58.200 0.101 0.000 0.921 444 S CB 0.310 63.604 63.200 0.156 0.000 0.785 444 S HN 0.247 nan 8.310 nan 0.000 0.517 445 E N 2.432 122.663 120.200 0.051 0.000 2.313 445 E HA 0.260 4.602 4.350 -0.013 0.000 0.272 445 E C -2.614 174.012 176.600 0.043 0.000 1.038 445 E CA -2.417 54.007 56.400 0.040 0.000 0.863 445 E CB 0.463 30.111 29.700 -0.086 0.000 1.060 445 E HN 0.104 nan 8.360 nan 0.000 0.402 446 P HA 0.038 nan 4.420 nan 0.000 0.271 446 P C -0.626 176.725 177.300 0.084 0.000 1.226 446 P CA -0.034 63.103 63.100 0.063 0.000 0.765 446 P CB 0.342 32.076 31.700 0.056 0.000 0.835 447 D N 2.331 122.777 120.400 0.076 0.000 2.686 447 D HA -0.154 4.478 4.640 -0.013 0.000 0.235 447 D C 1.464 177.816 176.300 0.087 0.000 1.160 447 D CA 1.361 55.418 54.000 0.094 0.000 0.645 447 D CB -1.487 39.371 40.800 0.097 0.000 1.039 447 D HN 0.642 nan 8.370 nan 0.000 0.423 448 G N -0.650 108.139 108.800 -0.019 0.000 2.421 448 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.216 448 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.216 448 G C 1.307 175.876 174.900 -0.553 0.000 1.171 448 G CA 0.367 45.346 45.100 -0.201 0.000 0.775 448 G HN 0.384 nan 8.290 nan 0.000 0.543 449 F N 0.637 120.377 119.950 -0.350 0.000 2.367 449 F HA 0.136 4.656 4.527 -0.011 0.000 0.298 449 F C 2.913 178.531 175.800 -0.303 0.000 1.094 449 F CA 1.078 58.776 58.000 -0.503 0.000 1.409 449 F CB -0.016 38.745 39.000 -0.398 0.000 1.064 449 F HN 0.223 nan 8.300 nan 0.000 0.528 450 S N -1.622 114.095 115.700 0.028 0.000 2.371 450 S HA -0.113 4.349 4.470 -0.013 0.000 0.219 450 S C 2.014 176.677 174.600 0.105 0.000 1.040 450 S CA 0.916 59.151 58.200 0.058 0.000 0.958 450 S CB -0.293 62.954 63.200 0.078 0.000 0.860 450 S HN 0.520 nan 8.310 nan 0.000 0.487 451 H N -1.586 117.503 119.070 0.031 0.000 2.367 451 H HA 0.130 4.678 4.556 -0.014 0.000 0.304 451 H C 1.951 177.401 175.328 0.204 0.000 1.023 451 H CA 0.578 56.682 56.048 0.095 0.000 1.342 451 H CB -0.451 29.383 29.762 0.121 0.000 1.486 451 H HN 0.436 nan 8.280 nan 0.000 0.596 452 F N 2.276 122.199 119.950 -0.046 0.000 2.154 452 F HA -0.212 4.306 4.527 -0.015 0.000 0.301 452 F C 2.633 178.411 175.800 -0.036 0.000 1.087 452 F CA 2.029 60.018 58.000 -0.018 0.000 1.274 452 F CB -0.839 38.160 39.000 -0.002 0.000 1.009 452 F HN 0.342 nan 8.300 nan 0.000 0.485 453 H N -0.258 118.592 119.070 -0.368 0.000 2.357 453 H HA -0.240 4.308 4.556 -0.013 0.000 0.296 453 H C 2.183 177.386 175.328 -0.209 0.000 1.108 453 H CA 2.309 58.133 56.048 -0.373 0.000 1.273 453 H CB -0.645 28.893 29.762 -0.373 0.000 1.367 453 H HN 0.327 nan 8.280 nan 0.000 0.498 454 L N -0.390 120.641 121.223 -0.321 0.000 2.013 454 L HA -0.244 4.088 4.340 -0.013 0.000 0.212 454 L C 1.756 178.336 176.870 -0.482 0.000 1.073 454 L CA 1.827 56.412 54.840 -0.424 0.000 0.753 454 L CB -0.872 40.886 42.059 -0.501 0.000 0.890 454 L HN 0.337 nan 8.230 nan 0.000 0.432 455 Y N -1.624 118.482 120.300 -0.324 0.000 2.314 455 Y HA -0.117 4.427 4.550 -0.011 0.000 0.293 455 Y C 2.431 178.163 175.900 -0.280 0.000 1.129 455 Y CA 1.260 59.188 58.100 -0.286 0.000 1.201 455 Y CB -0.738 37.517 38.460 -0.342 0.000 0.999 455 Y HN 0.002 nan 8.280 nan 0.000 0.541 456 V N -1.700 118.046 119.914 -0.280 0.000 2.358 456 V HA -0.314 3.798 4.120 -0.013 0.000 0.246 456 V C 2.308 178.367 176.094 -0.059 0.000 1.047 456 V CA 1.568 63.762 62.300 -0.176 0.000 1.035 456 V CB -0.919 30.824 31.823 -0.133 0.000 0.658 456 V HN 0.525 nan 8.190 nan 0.000 0.452 457 C N 0.215 119.432 119.300 -0.138 0.000 2.429 457 C HA -0.089 4.363 4.460 -0.013 0.000 0.277 457 C C 3.097 178.292 174.990 0.341 0.000 1.262 457 C CA 0.841 59.931 59.018 0.119 0.000 1.733 457 C CB -1.284 26.529 27.740 0.121 0.000 2.010 457 C HN 0.635 nan 8.230 nan 0.000 0.483 458 A N 0.441 123.368 122.820 0.177 0.000 1.877 458 A HA 0.058 4.370 4.320 -0.013 0.000 0.216 458 A C 2.366 180.092 177.584 0.237 0.000 1.186 458 A CA 2.069 54.232 52.037 0.211 0.000 0.620 458 A CB -0.930 18.125 19.000 0.093 0.000 0.822 458 A HN 0.573 nan 8.150 nan 0.000 0.443 459 A N -1.476 121.459 122.820 0.192 0.000 1.933 459 A HA -0.023 4.289 4.320 -0.013 0.000 0.218 459 A C 2.009 179.740 177.584 0.245 0.000 1.175 459 A CA 1.581 53.729 52.037 0.185 0.000 0.628 459 A CB -0.663 18.425 19.000 0.146 0.000 0.814 459 A HN 0.588 nan 8.150 nan 0.000 0.444 460 F N 0.005 120.019 119.950 0.107 0.000 2.134 460 F HA -0.107 4.411 4.527 -0.015 0.000 0.299 460 F C 1.854 177.820 175.800 0.277 0.000 1.097 460 F CA 1.461 59.530 58.000 0.115 0.000 1.264 460 F CB -0.402 38.532 39.000 -0.110 0.000 1.001 460 F HN 0.208 nan 8.300 nan 0.000 0.479 461 L N 0.294 121.768 121.223 0.419 0.000 2.017 461 L HA -0.135 4.198 4.340 -0.013 0.000 0.208 461 L C 2.445 179.474 176.870 0.265 0.000 1.073 461 L CA 2.196 57.291 54.840 0.424 0.000 0.745 461 L CB -1.003 41.393 42.059 0.561 0.000 0.894 461 L HN 0.171 nan 8.230 nan 0.000 0.432 462 V N -2.728 117.314 119.914 0.212 0.000 3.306 462 V HA -0.022 4.090 4.120 -0.013 0.000 0.264 462 V C 2.553 178.681 176.094 0.056 0.000 1.149 462 V CA 1.102 63.488 62.300 0.143 0.000 1.143 462 V CB -0.963 30.942 31.823 0.136 0.000 0.767 462 V HN 0.505 nan 8.190 nan 0.000 0.476 463 R N 0.501 120.987 120.500 -0.023 0.000 2.117 463 R HA -0.137 4.195 4.340 -0.013 0.000 0.243 463 R C 1.503 177.573 176.300 -0.384 0.000 1.143 463 R CA 2.085 58.018 56.100 -0.278 0.000 0.968 463 R CB -0.422 29.582 30.300 -0.493 0.000 0.863 463 R HN 0.703 nan 8.270 nan 0.000 0.444 464 W N 2.228 123.540 121.300 0.019 0.000 2.937 464 W HA 0.202 4.856 4.660 -0.010 0.000 0.435 464 W C 0.669 177.225 176.519 0.062 0.000 0.912 464 W CA -0.302 57.088 57.345 0.075 0.000 2.209 464 W CB -0.015 29.529 29.460 0.141 0.000 1.144 464 W HN 0.325 nan 8.180 nan 0.000 0.762 465 R N 0.305 120.900 120.500 0.159 0.000 2.105 465 R HA -0.199 4.133 4.340 -0.013 0.000 0.239 465 R C 2.063 178.382 176.300 0.031 0.000 1.135 465 R CA 1.696 57.851 56.100 0.091 0.000 0.967 465 R CB -0.747 29.588 30.300 0.059 0.000 0.861 465 R HN -0.095 nan 8.270 nan 0.000 0.442 466 K N 1.301 121.726 120.400 0.042 0.000 2.002 466 K HA -0.143 4.169 4.320 -0.013 0.000 0.209 466 K C 1.826 178.399 176.600 -0.046 0.000 1.048 466 K CA 1.957 58.242 56.287 -0.003 0.000 0.930 466 K CB -0.321 32.191 32.500 0.019 0.000 0.714 466 K HN 0.577 nan 8.250 nan 0.000 0.438 467 E N 0.304 120.506 120.200 0.002 0.000 2.153 467 E HA 0.005 4.347 4.350 -0.013 0.000 0.194 467 E C 2.023 178.424 176.600 -0.332 0.000 0.988 467 E CA 1.625 57.908 56.400 -0.194 0.000 0.811 467 E CB -0.270 29.290 29.700 -0.234 0.000 0.746 467 E HN 0.520 nan 8.360 nan 0.000 0.466 468 I N 0.287 120.774 120.570 -0.138 0.000 2.142 468 I HA -0.274 3.888 4.170 -0.013 0.000 0.240 468 I C 2.017 177.900 176.117 -0.389 0.000 1.078 468 I CA 1.102 62.317 61.300 -0.142 0.000 1.343 468 I CB -0.202 37.800 38.000 0.003 0.000 1.046 468 I HN 0.100 nan 8.210 nan 0.000 0.405 469 L N 0.663 121.593 121.223 -0.488 0.000 2.275 469 L HA -0.177 4.155 4.340 -0.013 0.000 0.215 469 L C 2.879 179.487 176.870 -0.436 0.000 1.119 469 L CA 1.398 55.777 54.840 -0.768 0.000 0.790 469 L CB -0.879 40.955 42.059 -0.374 0.000 0.919 469 L HN 0.362 nan 8.230 nan 0.000 0.443 470 E N 0.019 120.061 120.200 -0.262 0.000 2.318 470 E HA -0.081 4.261 4.350 -0.013 0.000 0.193 470 E C 0.915 177.430 176.600 -0.142 0.000 0.998 470 E CA 0.264 56.569 56.400 -0.159 0.000 0.859 470 E CB -0.102 29.511 29.700 -0.145 0.000 0.812 470 E HN 0.347 nan 8.360 nan 0.000 0.492 471 E N 0.186 120.278 120.200 -0.180 0.000 2.223 471 E HA 0.301 4.643 4.350 -0.013 0.000 0.282 471 E C 0.133 176.644 176.600 -0.149 0.000 1.046 471 E CA 0.119 56.421 56.400 -0.163 0.000 0.857 471 E CB 1.188 30.747 29.700 -0.234 0.000 1.055 471 E HN 0.264 nan 8.360 nan 0.000 0.409 472 K N 2.792 123.093 120.400 -0.164 0.000 2.402 472 K HA 0.133 4.445 4.320 -0.013 0.000 0.204 472 K C -0.540 176.035 176.600 -0.042 0.000 1.056 472 K CA -0.178 55.977 56.287 -0.220 0.000 1.069 472 K CB 0.626 33.139 32.500 0.020 0.000 0.888 472 K HN 0.428 nan 8.250 nan 0.000 0.546 473 D N 0.148 120.524 120.400 -0.041 0.000 2.277 473 D HA 0.022 4.654 4.640 -0.013 0.000 0.249 473 D C 0.674 176.998 176.300 0.040 0.000 1.134 473 D CA -0.458 53.562 54.000 0.032 0.000 0.863 473 D CB 0.658 41.459 40.800 0.001 0.000 1.143 473 D HN -0.040 nan 8.370 nan 0.000 0.458 474 F N 3.232 123.192 119.950 0.016 0.000 2.095 474 F HA -0.201 4.318 4.527 -0.013 0.000 0.298 474 F C 1.995 177.795 175.800 -0.000 0.000 1.104 474 F CA 1.761 59.770 58.000 0.015 0.000 1.232 474 F CB -0.153 38.861 39.000 0.022 0.000 0.987 474 F HN 0.552 nan 8.300 nan 0.000 0.475 475 Q N 0.199 119.912 119.800 -0.146 0.000 2.050 475 Q HA -0.224 4.108 4.340 -0.013 0.000 0.202 475 Q C 2.136 177.991 176.000 -0.243 0.000 0.980 475 Q CA 2.082 57.739 55.803 -0.243 0.000 0.840 475 Q CB -0.253 28.483 28.738 -0.002 0.000 0.898 475 Q HN 0.618 nan 8.270 nan 0.000 0.424 476 E N 0.113 120.225 120.200 -0.148 0.000 2.152 476 E HA -0.159 4.183 4.350 -0.013 0.000 0.192 476 E C 2.026 178.550 176.600 -0.127 0.000 0.983 476 E CA 0.511 56.843 56.400 -0.114 0.000 0.818 476 E CB 0.008 29.656 29.700 -0.087 0.000 0.758 476 E HN 0.235 nan 8.360 nan 0.000 0.467 477 L N 1.206 122.320 121.223 -0.182 0.000 1.994 477 L HA -0.166 4.166 4.340 -0.013 0.000 0.208 477 L C 2.203 178.965 176.870 -0.179 0.000 1.071 477 L CA 1.418 56.163 54.840 -0.160 0.000 0.745 477 L CB -0.681 41.276 42.059 -0.169 0.000 0.892 477 L HN 0.131 nan 8.230 nan 0.000 0.431 478 L N -0.714 120.296 121.223 -0.355 0.000 2.012 478 L HA -0.209 4.123 4.340 -0.013 0.000 0.210 478 L C 2.392 179.156 176.870 -0.176 0.000 1.073 478 L CA 1.836 56.488 54.840 -0.314 0.000 0.748 478 L CB -0.800 40.936 42.059 -0.538 0.000 0.891 478 L HN 0.322 nan 8.230 nan 0.000 0.431 479 L N -1.742 119.388 121.223 -0.155 0.000 2.042 479 L HA -0.270 4.062 4.340 -0.013 0.000 0.210 479 L C 2.427 179.265 176.870 -0.053 0.000 1.076 479 L CA 1.709 56.501 54.840 -0.081 0.000 0.749 479 L CB -0.737 41.285 42.059 -0.062 0.000 0.893 479 L HN 0.315 nan 8.230 nan 0.000 0.432 480 F N 0.378 120.210 119.950 -0.196 0.000 2.102 480 F HA -0.214 4.305 4.527 -0.014 0.000 0.298 480 F C 2.173 177.815 175.800 -0.264 0.000 1.105 480 F CA 1.538 59.398 58.000 -0.234 0.000 1.239 480 F CB -0.243 38.613 39.000 -0.240 0.000 0.991 480 F HN -0.135 nan 8.300 nan 0.000 0.474 481 L N -0.244 120.813 121.223 -0.277 0.000 2.191 481 L HA -0.206 4.126 4.340 -0.013 0.000 0.212 481 L C 2.175 178.985 176.870 -0.100 0.000 1.103 481 L CA 1.269 55.890 54.840 -0.365 0.000 0.769 481 L CB -0.605 41.093 42.059 -0.603 0.000 0.908 481 L HN 0.257 nan 8.230 nan 0.000 0.438 482 Q N -0.550 119.211 119.800 -0.065 0.000 2.425 482 Q HA 0.062 4.394 4.340 -0.013 0.000 0.204 482 Q C 0.097 176.079 176.000 -0.030 0.000 0.933 482 Q CA 0.322 56.159 55.803 0.058 0.000 0.939 482 Q CB 0.430 29.192 28.738 0.039 0.000 1.044 482 Q HN 0.454 nan 8.270 nan 0.000 0.513 483 N N 0.419 119.001 118.700 -0.197 0.000 2.646 483 N HA 0.184 4.916 4.740 -0.013 0.000 0.296 483 N C -1.081 174.144 175.510 -0.475 0.000 1.886 483 N CA -0.024 52.881 53.050 -0.241 0.000 0.855 483 N CB 1.042 39.435 38.487 -0.157 0.000 1.336 483 N HN 0.090 nan 8.380 nan 0.000 0.496 484 L N 1.558 122.384 121.223 -0.663 0.000 2.456 484 L HA 0.187 4.519 4.340 -0.013 0.000 0.272 484 L C -1.742 174.630 176.870 -0.830 0.000 1.189 484 L CA -1.127 53.010 54.840 -1.172 0.000 0.846 484 L CB 0.095 41.234 42.059 -1.533 0.000 1.111 484 L HN -0.058 nan 8.230 nan 0.000 0.475 485 P HA 0.095 nan 4.420 nan 0.000 0.260 485 P C 0.180 177.318 177.300 -0.270 0.000 1.651 485 P CA -0.170 62.760 63.100 -0.284 0.000 1.139 485 P CB 0.184 31.875 31.700 -0.016 0.000 1.756 486 T N -2.116 112.170 114.554 -0.447 0.000 3.111 486 T HA 0.315 4.657 4.350 -0.013 0.000 0.284 486 T C 1.502 175.968 174.700 -0.389 0.000 0.983 486 T CA 0.282 61.903 62.100 -0.798 0.000 0.900 486 T CB -0.015 68.303 68.868 -0.917 0.000 1.132 486 T HN 0.092 nan 8.240 nan 0.000 0.531 487 A N 2.761 125.492 122.820 -0.149 0.000 2.076 487 A HA -0.132 4.180 4.320 -0.013 0.000 0.220 487 A C 2.069 179.701 177.584 0.080 0.000 1.160 487 A CA 1.488 53.516 52.037 -0.015 0.000 0.653 487 A CB -0.939 18.080 19.000 0.033 0.000 0.801 487 A HN 0.890 nan 8.150 nan 0.000 0.455 488 H N -4.579 114.576 119.070 0.142 0.000 2.551 488 H HA 0.050 4.598 4.556 -0.014 0.000 0.271 488 H C -0.390 175.121 175.328 0.305 0.000 0.984 488 H CA -0.576 55.585 56.048 0.189 0.000 1.164 488 H CB -0.422 29.447 29.762 0.177 0.000 1.437 488 H HN 0.456 nan 8.280 nan 0.000 0.550 489 W N 4.125 125.258 121.300 -0.279 0.000 2.181 489 W HA 0.196 4.850 4.660 -0.010 0.000 0.335 489 W C 0.122 176.603 176.519 -0.063 0.000 1.310 489 W CA 0.153 57.389 57.345 -0.183 0.000 1.226 489 W CB 0.698 30.068 29.460 -0.150 0.000 1.155 489 W HN 0.460 nan 8.180 nan 0.000 0.565 490 D N -0.416 120.009 120.400 0.040 0.000 2.758 490 D HA 0.387 5.019 4.640 -0.013 0.000 0.279 490 D C 0.915 177.173 176.300 -0.069 0.000 1.111 490 D CA 0.132 54.131 54.000 -0.001 0.000 1.109 490 D CB -0.073 40.727 40.800 0.000 0.000 1.428 490 D HN 0.252 nan 8.370 nan 0.000 0.586 491 D N -1.504 118.861 120.400 -0.058 0.000 2.178 491 D HA -0.022 4.610 4.640 -0.013 0.000 0.202 491 D C 1.910 178.149 176.300 -0.102 0.000 0.974 491 D CA 2.301 56.260 54.000 -0.068 0.000 0.841 491 D CB -1.226 39.547 40.800 -0.046 0.000 0.953 491 D HN 0.630 nan 8.370 nan 0.000 0.478 492 E N 1.143 121.275 120.200 -0.112 0.000 2.085 492 E HA -0.239 4.103 4.350 -0.013 0.000 0.194 492 E C 1.910 178.369 176.600 -0.235 0.000 0.994 492 E CA 1.593 57.913 56.400 -0.135 0.000 0.801 492 E CB -0.875 28.756 29.700 -0.115 0.000 0.743 492 E HN 0.694 nan 8.360 nan 0.000 0.453 493 D N 0.001 120.170 120.400 -0.384 0.000 2.117 493 D HA -0.076 4.556 4.640 -0.013 0.000 0.198 493 D C 2.054 178.009 176.300 -0.574 0.000 0.982 493 D CA 1.076 54.630 54.000 -0.744 0.000 0.828 493 D CB -0.068 39.851 40.800 -1.470 0.000 0.967 493 D HN 0.345 nan 8.370 nan 0.000 0.464 494 I N 1.450 121.828 120.570 -0.320 0.000 2.226 494 I HA -0.184 3.978 4.170 -0.013 0.000 0.245 494 I C 2.413 178.465 176.117 -0.109 0.000 1.100 494 I CA 0.882 62.097 61.300 -0.142 0.000 1.374 494 I CB -1.121 36.836 38.000 -0.071 0.000 1.057 494 I HN -0.120 nan 8.210 nan 0.000 0.413 495 S N 0.848 116.489 115.700 -0.098 0.000 2.370 495 S HA -0.135 4.327 4.470 -0.013 0.000 0.226 495 S C 2.328 176.927 174.600 -0.002 0.000 1.033 495 S CA 1.216 59.397 58.200 -0.032 0.000 1.011 495 S CB -0.631 62.561 63.200 -0.013 0.000 0.852 495 S HN 0.286 nan 8.310 nan 0.000 0.457 496 L N 0.972 122.154 121.223 -0.068 0.000 2.017 496 L HA 0.005 4.337 4.340 -0.013 0.000 0.208 496 L C 2.408 179.272 176.870 -0.010 0.000 1.073 496 L CA 1.318 56.128 54.840 -0.051 0.000 0.745 496 L CB -1.634 40.344 42.059 -0.134 0.000 0.894 496 L HN 0.428 nan 8.230 nan 0.000 0.432 497 L N -0.699 120.495 121.223 -0.048 0.000 2.043 497 L HA -0.196 4.137 4.340 -0.013 0.000 0.212 497 L C 2.299 179.226 176.870 0.095 0.000 1.075 497 L CA 1.969 56.833 54.840 0.041 0.000 0.752 497 L CB -0.572 41.541 42.059 0.090 0.000 0.891 497 L HN 0.207 nan 8.230 nan 0.000 0.432 498 L N -1.171 120.105 121.223 0.087 0.000 2.093 498 L HA -0.129 4.203 4.340 -0.013 0.000 0.208 498 L C 2.613 179.741 176.870 0.430 0.000 1.085 498 L CA 0.967 55.916 54.840 0.182 0.000 0.755 498 L CB -0.811 41.229 42.059 -0.032 0.000 0.904 498 L HN 0.357 nan 8.230 nan 0.000 0.435 499 A N -0.289 122.738 122.820 0.346 0.000 1.902 499 A HA -0.174 4.138 4.320 -0.013 0.000 0.217 499 A C 2.204 179.987 177.584 0.332 0.000 1.181 499 A CA 1.332 53.591 52.037 0.370 0.000 0.623 499 A CB -0.291 18.837 19.000 0.213 0.000 0.818 499 A HN 0.301 nan 8.150 nan 0.000 0.443 500 E N 0.180 120.516 120.200 0.227 0.000 2.051 500 E HA -0.156 4.186 4.350 -0.013 0.000 0.192 500 E C 2.373 179.108 176.600 0.225 0.000 0.991 500 E CA 1.337 57.850 56.400 0.189 0.000 0.799 500 E CB -0.881 28.892 29.700 0.122 0.000 0.748 500 E HN 0.552 nan 8.360 nan 0.000 0.449 501 A N 0.617 123.574 122.820 0.228 0.000 1.917 501 A HA -0.250 4.062 4.320 -0.013 0.000 0.219 501 A C 2.219 179.999 177.584 0.326 0.000 1.182 501 A CA 1.771 53.910 52.037 0.171 0.000 0.633 501 A CB -0.978 17.975 19.000 -0.079 0.000 0.819 501 A HN 0.333 nan 8.150 nan 0.000 0.448 502 Y N 0.077 120.653 120.300 0.460 0.000 2.181 502 Y HA -0.198 4.341 4.550 -0.017 0.000 0.288 502 Y C 2.609 178.704 175.900 0.326 0.000 1.146 502 Y CA 2.158 60.562 58.100 0.507 0.000 1.164 502 Y CB -0.300 38.481 38.460 0.534 0.000 0.982 502 Y HN 0.342 nan 8.280 nan 0.000 0.515 503 R N 0.085 120.784 120.500 0.331 0.000 2.070 503 R HA -0.175 4.157 4.340 -0.013 0.000 0.233 503 R C 2.197 178.577 176.300 0.133 0.000 1.137 503 R CA 2.005 58.238 56.100 0.221 0.000 0.945 503 R CB -0.601 29.812 30.300 0.189 0.000 0.845 503 R HN 0.426 nan 8.270 nan 0.000 0.430 504 L N 0.990 122.285 121.223 0.121 0.000 2.127 504 L HA -0.206 4.126 4.340 -0.013 0.000 0.211 504 L C 2.725 179.583 176.870 -0.020 0.000 1.089 504 L CA 1.577 56.486 54.840 0.114 0.000 0.757 504 L CB -0.527 41.656 42.059 0.207 0.000 0.899 504 L HN 0.294 nan 8.230 nan 0.000 0.434 505 K N 0.209 120.394 120.400 -0.359 0.000 2.113 505 K HA -0.202 4.110 4.320 -0.013 0.000 0.208 505 K C 1.865 178.024 176.600 -0.736 0.000 1.047 505 K CA 1.745 57.436 56.287 -0.993 0.000 0.928 505 K CB -0.070 31.750 32.500 -1.134 0.000 0.716 505 K HN 0.158 nan 8.250 nan 0.000 0.446 506 F N -0.264 119.543 119.950 -0.238 0.000 2.619 506 F HA 0.194 4.718 4.527 -0.005 0.000 0.293 506 F C 2.143 177.908 175.800 -0.058 0.000 1.119 506 F CA 0.410 58.322 58.000 -0.147 0.000 1.445 506 F CB -0.165 38.738 39.000 -0.162 0.000 1.119 506 F HN 0.052 nan 8.300 nan 0.000 0.573 507 A N 1.253 124.131 122.820 0.096 0.000 1.835 507 A HA 0.016 4.328 4.320 -0.013 0.000 0.215 507 A C 1.802 179.426 177.584 0.067 0.000 1.199 507 A CA 1.379 53.466 52.037 0.084 0.000 0.615 507 A CB -1.558 17.493 19.000 0.085 0.000 0.838 507 A HN 0.145 nan 8.150 nan 0.000 0.444 508 F N 0.000 119.993 119.950 0.071 0.000 2.286 508 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 508 F CA 0.000 58.047 58.000 0.078 0.000 1.383 508 F CB 0.000 39.097 39.000 0.162 0.000 1.145 508 F HN 0.000 nan 8.300 nan 0.000 0.574