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 2q39_1_B DATA FIRST_RESID 205 DATA SEQUENCE QTMKGLDIQK VAGTWYSLAM AASDISLLDA QSAPLRVYVE ELKPTPEGDL DATA SEQUENCE EILLQKWEND ECAQKKIIAE KTKIPAVFKI DALNENKVLV LDTDYKKYLL DATA SEQUENCE FcMENSAEPE QSLVcQCLVR TPEVDDEALE KFDKALKALP MHIRLSFNPT DATA SEQUENCE Q 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 205 Q HA 0.000 nan 4.340 nan 0.000 0.214 205 Q C 0.000 176.014 176.000 0.023 0.000 1.003 205 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 205 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 206 T N -0.556 114.014 114.554 0.026 0.000 2.828 206 T HA 0.685 5.035 4.350 -0.000 0.000 0.290 206 T C 0.577 175.299 174.700 0.037 0.000 1.019 206 T CA -0.095 62.027 62.100 0.037 0.000 1.031 206 T CB 0.661 69.549 68.868 0.032 0.000 1.001 206 T HN 0.718 nan 8.240 nan 0.000 0.531 207 M N 2.414 122.041 119.600 0.045 0.000 2.233 207 M HA 0.563 5.043 4.480 -0.000 0.000 0.355 207 M C -0.074 176.251 176.300 0.043 0.000 1.191 207 M CA -0.712 54.613 55.300 0.041 0.000 1.101 207 M CB 0.471 33.090 32.600 0.033 0.000 1.592 207 M HN 0.815 nan 8.290 nan 0.000 0.461 208 K N 2.582 123.007 120.400 0.041 0.000 2.156 208 K HA 0.610 4.930 4.320 -0.000 0.000 0.271 208 K C 0.564 177.198 176.600 0.057 0.000 0.995 208 K CA -0.093 56.218 56.287 0.041 0.000 0.890 208 K CB 0.862 33.381 32.500 0.032 0.000 1.073 208 K HN 1.188 nan 8.250 nan 0.000 0.454 209 G N 0.623 109.459 108.800 0.061 0.000 2.132 209 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.228 209 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.228 209 G C 0.010 174.986 174.900 0.126 0.000 1.000 209 G CA 0.050 45.198 45.100 0.080 0.000 0.693 209 G HN 1.288 nan 8.290 nan 0.000 0.515 210 L N 1.543 122.842 121.223 0.127 0.000 2.462 210 L HA 0.458 4.798 4.340 -0.000 0.000 0.272 210 L C 0.269 177.259 176.870 0.201 0.000 1.166 210 L CA 0.018 54.971 54.840 0.188 0.000 0.880 210 L CB 0.831 42.984 42.059 0.157 0.000 1.142 210 L HN 0.227 nan 8.230 nan 0.000 0.473 211 D N 5.116 125.679 120.400 0.272 0.000 2.493 211 D HA 0.013 4.653 4.640 -0.000 0.000 0.235 211 D C 1.361 177.770 176.300 0.182 0.000 1.117 211 D CA -0.394 53.692 54.000 0.143 0.000 0.930 211 D CB 0.686 41.481 40.800 -0.007 0.000 1.010 211 D HN 0.642 nan 8.370 nan 0.000 0.514 212 I N 2.890 123.569 120.570 0.182 0.000 2.181 212 I HA -0.330 3.840 4.170 -0.000 0.000 0.247 212 I C 2.185 178.363 176.117 0.102 0.000 1.081 212 I CA 1.638 63.031 61.300 0.155 0.000 1.340 212 I CB 0.001 38.119 38.000 0.197 0.000 1.036 212 I HN 0.447 nan 8.210 nan 0.000 0.417 213 Q N 0.040 119.883 119.800 0.072 0.000 2.368 213 Q HA -0.213 4.127 4.340 -0.000 0.000 0.210 213 Q C 2.159 178.185 176.000 0.044 0.000 0.982 213 Q CA 1.174 57.002 55.803 0.043 0.000 0.884 213 Q CB -0.299 28.450 28.738 0.019 0.000 0.933 213 Q HN 0.599 nan 8.270 nan 0.000 0.460 214 K N 0.276 120.703 120.400 0.045 0.000 2.167 214 K HA -0.034 4.285 4.320 -0.000 0.000 0.203 214 K C 1.791 178.541 176.600 0.251 0.000 1.052 214 K CA 0.960 57.261 56.287 0.023 0.000 0.956 214 K CB 0.161 32.449 32.500 -0.354 0.000 0.735 214 K HN 0.146 nan 8.250 nan 0.000 0.451 215 V N -1.016 119.103 119.914 0.341 0.000 3.636 215 V HA 0.242 4.361 4.120 -0.000 0.000 0.279 215 V C 0.578 176.944 176.094 0.454 0.000 1.263 215 V CA -0.368 62.209 62.300 0.461 0.000 1.182 215 V CB -1.163 30.776 31.823 0.194 0.000 0.955 215 V HN 0.055 nan 8.190 nan 0.000 0.443 216 A N 0.536 123.507 122.820 0.251 0.000 2.498 216 A HA 0.643 4.963 4.320 -0.000 0.000 0.239 216 A C 0.998 178.674 177.584 0.155 0.000 1.068 216 A CA 0.892 53.032 52.037 0.173 0.000 0.766 216 A CB -0.544 18.503 19.000 0.078 0.000 1.003 216 A HN 2.093 nan 8.150 nan 0.000 0.497 217 G N -0.366 108.509 108.800 0.124 0.000 2.362 217 G HA2 0.357 4.317 3.960 -0.000 0.000 0.517 217 G HA3 0.357 4.317 3.960 -0.000 0.000 0.517 217 G C 0.016 174.922 174.900 0.009 0.000 1.256 217 G CA 0.115 45.218 45.100 0.006 0.000 1.027 217 G HN 2.011 nan 8.290 nan 0.000 0.491 218 T N -0.789 113.677 114.554 -0.147 0.000 2.869 218 T HA 0.615 4.965 4.350 -0.000 0.000 0.295 218 T C -0.543 173.948 174.700 -0.348 0.000 0.987 218 T CA 0.414 62.414 62.100 -0.168 0.000 1.109 218 T CB 0.369 69.126 68.868 -0.186 0.000 0.932 218 T HN 0.740 nan 8.240 nan 0.000 0.518 219 W N 2.464 123.631 121.300 -0.222 0.000 2.992 219 W HA 0.625 5.285 4.660 -0.001 0.000 0.342 219 W C -1.471 174.854 176.519 -0.323 0.000 1.176 219 W CA -1.025 56.235 57.345 -0.142 0.000 1.118 219 W CB 1.537 30.980 29.460 -0.029 0.000 1.457 219 W HN 0.567 nan 8.180 nan 0.000 0.573 220 Y N 0.722 121.230 120.300 0.346 0.000 2.361 220 Y HA 0.362 4.912 4.550 -0.000 0.000 0.337 220 Y C 0.248 176.301 175.900 0.255 0.000 0.965 220 Y CA -1.044 57.198 58.100 0.236 0.000 1.091 220 Y CB 2.042 40.593 38.460 0.153 0.000 1.182 220 Y HN 0.096 nan 8.280 nan 0.000 0.450 221 S N 4.041 119.959 115.700 0.363 0.000 2.437 221 S HA 0.010 4.480 4.470 -0.000 0.000 0.304 221 S C 0.939 175.790 174.600 0.418 0.000 1.167 221 S CA -0.344 58.046 58.200 0.316 0.000 1.106 221 S CB 0.129 63.499 63.200 0.282 0.000 1.099 221 S HN 0.660 nan 8.310 nan 0.000 0.524 222 L N 4.398 125.785 121.223 0.273 0.000 2.162 222 L HA 0.452 4.792 4.340 -0.000 0.000 0.205 222 L C 0.630 177.539 176.870 0.065 0.000 1.086 222 L CA 1.199 56.182 54.840 0.239 0.000 0.778 222 L CB -0.400 41.716 42.059 0.096 0.000 0.928 222 L HN 0.633 nan 8.230 nan 0.000 0.446 223 A N -0.687 122.025 122.820 -0.180 0.000 2.594 223 A HA 0.749 5.068 4.320 -0.000 0.000 0.295 223 A C -1.119 176.213 177.584 -0.421 0.000 1.071 223 A CA -0.579 51.203 52.037 -0.424 0.000 0.685 223 A CB 1.186 19.898 19.000 -0.480 0.000 1.285 223 A HN 0.146 nan 8.150 nan 0.000 0.405 224 M N 0.407 119.866 119.600 -0.236 0.000 2.631 224 M HA 0.863 5.343 4.480 -0.000 0.000 0.288 224 M C -0.420 175.937 176.300 0.095 0.000 1.260 224 M CA -0.686 54.578 55.300 -0.060 0.000 0.842 224 M CB 2.475 35.039 32.600 -0.059 0.000 1.743 224 M HN 1.412 nan 8.290 nan 0.000 0.461 225 A N 0.950 123.845 122.820 0.126 0.000 2.589 225 A HA 0.985 5.305 4.320 -0.000 0.000 0.296 225 A C -1.835 175.758 177.584 0.015 0.000 1.062 225 A CA -0.447 51.630 52.037 0.066 0.000 0.686 225 A CB 1.683 20.707 19.000 0.040 0.000 1.282 225 A HN 1.233 nan 8.150 nan 0.000 0.404 226 A N 0.171 122.995 122.820 0.006 0.000 2.556 226 A HA 0.745 5.064 4.320 -0.000 0.000 0.294 226 A C 0.844 178.449 177.584 0.035 0.000 1.091 226 A CA 0.261 52.305 52.037 0.011 0.000 0.704 226 A CB 0.856 19.866 19.000 0.017 0.000 1.300 226 A HN 2.048 nan 8.150 nan 0.000 0.406 227 S N -0.258 115.469 115.700 0.045 0.000 2.453 227 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 227 S C 0.225 174.910 174.600 0.142 0.000 1.005 227 S CA 1.483 59.745 58.200 0.104 0.000 0.949 227 S CB -0.175 63.067 63.200 0.071 0.000 0.774 227 S HN 0.712 nan 8.310 nan 0.000 0.510 228 D N -0.257 120.181 120.400 0.063 0.000 2.502 228 D HA 0.476 5.116 4.640 -0.000 0.000 0.249 228 D C 0.723 177.034 176.300 0.017 0.000 1.092 228 D CA -0.662 53.347 54.000 0.015 0.000 0.839 228 D CB 1.112 41.913 40.800 0.001 0.000 1.264 228 D HN 0.060 nan 8.370 nan 0.000 0.511 229 I N 1.816 122.385 120.570 -0.001 0.000 2.567 229 I HA -0.211 3.959 4.170 -0.000 0.000 0.257 229 I C 2.111 178.232 176.117 0.008 0.000 1.184 229 I CA 0.883 62.189 61.300 0.009 0.000 1.451 229 I CB -0.198 37.801 38.000 -0.002 0.000 1.089 229 I HN 0.389 nan 8.210 nan 0.000 0.441 230 S N 1.219 116.920 115.700 0.001 0.000 2.423 230 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 230 S C 1.940 176.551 174.600 0.018 0.000 1.014 230 S CA 0.632 58.837 58.200 0.008 0.000 0.965 230 S CB -0.683 62.519 63.200 0.003 0.000 0.785 230 S HN 0.441 nan 8.310 nan 0.000 0.495 231 L N 0.113 121.347 121.223 0.018 0.000 2.131 231 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 231 L C 1.796 178.681 176.870 0.025 0.000 1.092 231 L CA 1.166 56.020 54.840 0.022 0.000 0.759 231 L CB -0.395 41.675 42.059 0.020 0.000 0.903 231 L HN 0.347 nan 8.230 nan 0.000 0.435 232 L N -1.546 119.692 121.223 0.025 0.000 3.069 232 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 232 L C -0.126 176.765 176.870 0.034 0.000 1.201 232 L CA -0.372 54.486 54.840 0.029 0.000 1.015 232 L CB 0.306 42.379 42.059 0.022 0.000 1.371 232 L HN -0.034 nan 8.230 nan 0.000 0.574 233 D N 2.615 123.033 120.400 0.030 0.000 2.348 233 D HA 0.429 5.069 4.640 -0.000 0.000 0.259 233 D C 0.429 176.747 176.300 0.029 0.000 1.296 233 D CA 0.848 54.863 54.000 0.025 0.000 0.931 233 D CB 0.381 41.193 40.800 0.019 0.000 1.067 233 D HN 0.339 nan 8.370 nan 0.000 0.503 234 A N 3.634 126.469 122.820 0.025 0.000 2.435 234 A HA -0.141 4.179 4.320 -0.000 0.000 0.686 234 A C 1.134 178.729 177.584 0.019 0.000 0.138 234 A CA 0.599 52.642 52.037 0.010 0.000 0.024 234 A CB -1.137 17.868 19.000 0.009 0.000 3.974 234 A HN 0.686 nan 8.150 nan 0.000 0.548 235 Q N 1.429 121.208 119.800 -0.034 0.000 2.458 235 Q HA -0.177 4.163 4.340 -0.000 0.000 0.215 235 Q C 1.466 177.493 176.000 0.044 0.000 0.989 235 Q CA 2.221 58.004 55.803 -0.033 0.000 0.895 235 Q CB -0.451 28.130 28.738 -0.263 0.000 0.934 235 Q HN 1.812 nan 8.270 nan 0.000 0.475 236 S N -0.704 115.031 115.700 0.059 0.000 2.556 236 S HA 0.469 4.939 4.470 -0.000 0.000 0.216 236 S C 0.934 175.631 174.600 0.162 0.000 0.970 236 S CA -0.271 58.061 58.200 0.219 0.000 0.912 236 S CB 0.211 63.565 63.200 0.257 0.000 0.790 236 S HN 0.499 nan 8.310 nan 0.000 0.504 237 A N 3.650 126.533 122.820 0.106 0.000 2.547 237 A HA 0.339 4.659 4.320 -0.000 0.000 0.233 237 A C -0.364 177.272 177.584 0.087 0.000 1.067 237 A CA -0.707 51.378 52.037 0.080 0.000 0.763 237 A CB -0.036 18.998 19.000 0.057 0.000 1.007 237 A HN 0.348 nan 8.150 nan 0.000 0.506 238 P HA -0.112 nan 4.420 nan 0.000 0.216 238 P C 0.871 178.203 177.300 0.054 0.000 1.153 238 P CA 1.272 64.409 63.100 0.062 0.000 0.848 238 P CB 0.067 31.796 31.700 0.048 0.000 0.787 239 L N -1.290 119.957 121.223 0.040 0.000 2.653 239 L HA 0.235 4.574 4.340 -0.000 0.000 0.231 239 L C 1.438 178.306 176.870 -0.003 0.000 1.153 239 L CA -0.345 54.510 54.840 0.025 0.000 0.933 239 L CB -0.253 41.819 42.059 0.021 0.000 1.175 239 L HN -0.191 nan 8.230 nan 0.000 0.473 240 R N 1.963 122.469 120.500 0.010 0.000 4.556 240 R HA 0.122 4.462 4.340 -0.000 0.000 0.197 240 R C -0.612 175.631 176.300 -0.094 0.000 1.791 240 R CA -0.095 55.984 56.100 -0.036 0.000 1.526 240 R CB -0.858 29.477 30.300 0.058 0.000 1.410 240 R HN 0.099 nan 8.270 nan 0.000 0.826 241 V N -0.625 119.198 119.914 -0.151 0.000 2.547 241 V HA 0.578 4.698 4.120 -0.000 0.000 0.299 241 V C -0.820 175.098 176.094 -0.293 0.000 1.040 241 V CA -1.132 61.112 62.300 -0.093 0.000 0.913 241 V CB 1.342 33.182 31.823 0.030 0.000 0.992 241 V HN 0.246 nan 8.190 nan 0.000 0.449 242 Y N 2.459 122.807 120.300 0.080 0.000 2.335 242 Y HA 0.595 5.145 4.550 -0.001 0.000 0.339 242 Y C 0.468 176.406 175.900 0.064 0.000 0.987 242 Y CA -0.826 57.313 58.100 0.066 0.000 1.140 242 Y CB 1.739 40.207 38.460 0.014 0.000 1.173 242 Y HN 0.572 nan 8.280 nan 0.000 0.486 243 V N 3.687 123.703 119.914 0.171 0.000 2.655 243 V HA -0.029 4.090 4.120 -0.000 0.000 0.300 243 V C 0.819 176.963 176.094 0.085 0.000 1.044 243 V CA 0.338 62.710 62.300 0.120 0.000 1.095 243 V CB 1.405 33.303 31.823 0.125 0.000 0.952 243 V HN 0.978 nan 8.190 nan 0.000 0.485 244 E N 3.050 123.274 120.200 0.040 0.000 2.332 244 E HA 0.215 4.565 4.350 -0.000 0.000 0.202 244 E C 0.530 177.119 176.600 -0.018 0.000 0.877 244 E CA 0.090 56.478 56.400 -0.020 0.000 0.979 244 E CB 0.753 30.450 29.700 -0.004 0.000 0.969 244 E HN 0.803 nan 8.360 nan 0.000 0.495 245 E N 0.020 120.236 120.200 0.028 0.000 2.375 245 E HA 0.325 4.675 4.350 -0.000 0.000 0.280 245 E C -1.752 174.880 176.600 0.053 0.000 0.972 245 E CA -0.509 55.928 56.400 0.063 0.000 0.782 245 E CB 1.530 31.239 29.700 0.014 0.000 1.229 245 E HN 0.052 nan 8.360 nan 0.000 0.439 246 L N 3.251 124.542 121.223 0.114 0.000 2.333 246 L HA 0.535 4.875 4.340 -0.000 0.000 0.280 246 L C -0.492 176.385 176.870 0.012 0.000 1.004 246 L CA -0.707 54.134 54.840 0.002 0.000 0.820 246 L CB 1.514 43.557 42.059 -0.028 0.000 1.247 246 L HN 0.291 nan 8.230 nan 0.000 0.416 247 K N 4.283 124.657 120.400 -0.043 0.000 2.579 247 K HA 0.375 4.695 4.320 -0.000 0.000 0.225 247 K C -2.650 173.925 176.600 -0.041 0.000 0.992 247 K CA -1.728 54.544 56.287 -0.025 0.000 1.018 247 K CB 1.967 34.455 32.500 -0.021 0.000 1.249 247 K HN 0.185 nan 8.250 nan 0.000 0.489 248 P HA 0.016 nan 4.420 nan 0.000 0.276 248 P C -0.057 177.244 177.300 0.002 0.000 1.230 248 P CA -0.104 62.984 63.100 -0.019 0.000 0.776 248 P CB 0.721 32.425 31.700 0.006 0.000 0.888 249 T N 0.287 114.849 114.554 0.013 0.000 2.928 249 T HA 0.378 4.728 4.350 -0.000 0.000 0.284 249 T C -1.946 172.770 174.700 0.026 0.000 1.008 249 T CA -2.303 59.807 62.100 0.017 0.000 1.057 249 T CB 0.866 69.745 68.868 0.019 0.000 1.018 249 T HN 0.066 nan 8.240 nan 0.000 0.493 250 P HA -0.126 nan 4.420 nan 0.000 0.217 250 P C 1.006 178.320 177.300 0.024 0.000 1.148 250 P CA 1.223 64.334 63.100 0.019 0.000 0.834 250 P CB 0.003 31.710 31.700 0.012 0.000 0.783 251 E N -1.904 118.312 120.200 0.027 0.000 2.418 251 E HA 0.078 4.427 4.350 -0.000 0.000 0.197 251 E C 1.370 177.997 176.600 0.043 0.000 1.026 251 E CA 0.716 57.133 56.400 0.029 0.000 0.862 251 E CB -0.436 29.279 29.700 0.027 0.000 0.799 251 E HN 0.243 nan 8.360 nan 0.000 0.518 252 G N 1.360 110.197 108.800 0.062 0.000 2.163 252 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.213 252 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.213 252 G C -0.349 174.657 174.900 0.178 0.000 0.991 252 G CA -0.041 45.119 45.100 0.101 0.000 0.653 252 G HN 0.155 nan 8.290 nan 0.000 0.518 253 D N -0.649 119.834 120.400 0.139 0.000 2.432 253 D HA 0.753 5.393 4.640 -0.000 0.000 0.258 253 D C 0.036 176.385 176.300 0.080 0.000 1.146 253 D CA -0.273 53.836 54.000 0.180 0.000 1.015 253 D CB 1.618 42.484 40.800 0.110 0.000 1.107 253 D HN 0.235 nan 8.370 nan 0.000 0.529 254 L N 0.210 121.429 121.223 -0.007 0.000 2.410 254 L HA 0.366 4.706 4.340 -0.000 0.000 0.270 254 L C -0.905 175.881 176.870 -0.140 0.000 0.983 254 L CA -0.390 54.340 54.840 -0.182 0.000 0.822 254 L CB 1.869 43.600 42.059 -0.548 0.000 1.285 254 L HN 0.241 nan 8.230 nan 0.000 0.409 255 E N 4.350 124.480 120.200 -0.117 0.000 2.166 255 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 255 E C -1.222 175.309 176.600 -0.114 0.000 0.941 255 E CA -0.672 55.676 56.400 -0.087 0.000 0.784 255 E CB 1.387 31.058 29.700 -0.049 0.000 1.115 255 E HN 0.366 nan 8.360 nan 0.000 0.399 256 I N 4.304 124.809 120.570 -0.109 0.000 2.465 256 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 256 I C -0.448 175.633 176.117 -0.059 0.000 1.014 256 I CA -0.685 60.544 61.300 -0.117 0.000 1.093 256 I CB 1.132 39.032 38.000 -0.167 0.000 1.267 256 I HN 0.474 nan 8.210 nan 0.000 0.431 257 L N 6.362 127.562 121.223 -0.039 0.000 2.287 257 L HA 0.580 4.920 4.340 -0.000 0.000 0.287 257 L C -0.405 176.470 176.870 0.008 0.000 1.022 257 L CA -0.460 54.373 54.840 -0.011 0.000 0.814 257 L CB 1.566 43.620 42.059 -0.007 0.000 1.217 257 L HN 0.372 nan 8.230 nan 0.000 0.420 258 L N 2.893 124.132 121.223 0.026 0.000 2.303 258 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 258 L C -0.598 176.322 176.870 0.084 0.000 1.011 258 L CA -1.020 53.857 54.840 0.062 0.000 0.818 258 L CB 1.835 43.932 42.059 0.063 0.000 1.326 258 L HN 0.439 nan 8.230 nan 0.000 0.435 259 Q N 2.215 122.104 119.800 0.148 0.000 2.341 259 Q HA 0.473 4.813 4.340 -0.000 0.000 0.268 259 Q C -1.137 175.023 176.000 0.267 0.000 1.013 259 Q CA -0.209 55.697 55.803 0.170 0.000 0.798 259 Q CB 2.696 31.533 28.738 0.165 0.000 1.253 259 Q HN 0.466 nan 8.270 nan 0.000 0.457 260 K N 1.444 121.964 120.400 0.200 0.000 2.349 260 K HA 0.466 4.785 4.320 -0.000 0.000 0.243 260 K C -1.195 175.565 176.600 0.266 0.000 1.058 260 K CA -0.720 55.714 56.287 0.245 0.000 0.871 260 K CB 1.879 34.472 32.500 0.156 0.000 1.337 260 K HN 0.564 nan 8.250 nan 0.000 0.469 261 W N 1.897 123.254 121.300 0.096 0.000 2.322 261 W HA 0.384 5.045 4.660 0.001 0.000 0.321 261 W C -1.436 175.110 176.519 0.046 0.000 0.991 261 W CA -0.048 57.335 57.345 0.063 0.000 1.448 261 W CB 0.624 30.128 29.460 0.072 0.000 1.239 261 W HN 0.739 nan 8.180 nan 0.000 0.399 262 E N 3.868 123.867 120.200 -0.335 0.000 2.224 262 E HA 0.286 4.636 4.350 -0.000 0.000 0.265 262 E C 0.248 176.604 176.600 -0.407 0.000 0.878 262 E CA -0.702 55.543 56.400 -0.259 0.000 0.759 262 E CB 0.839 30.471 29.700 -0.112 0.000 1.164 262 E HN 0.461 nan 8.360 nan 0.000 0.414 263 N N 1.214 119.733 118.700 -0.301 0.000 2.738 263 N HA -0.304 4.436 4.740 -0.000 0.000 0.249 263 N C 0.753 176.024 175.510 -0.398 0.000 1.047 263 N CA 2.818 55.719 53.050 -0.248 0.000 0.707 263 N CB -1.979 36.407 38.487 -0.169 0.000 0.937 263 N HN 1.806 nan 8.380 nan 0.000 0.545 264 D N -4.027 115.982 120.400 -0.652 0.000 3.006 264 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 264 D C 0.232 175.749 176.300 -1.305 0.000 1.116 264 D CA 2.779 56.309 54.000 -0.784 0.000 0.998 264 D CB -2.030 38.698 40.800 -0.120 0.000 1.124 264 D HN 1.232 nan 8.370 nan 0.000 0.413 265 E N -1.338 118.208 120.200 -1.090 0.000 2.212 265 E HA 0.631 4.981 4.350 -0.000 0.000 0.268 265 E C 0.022 176.271 176.600 -0.585 0.000 0.902 265 E CA 0.059 56.053 56.400 -0.677 0.000 0.779 265 E CB 1.754 31.253 29.700 -0.336 0.000 1.172 265 E HN 1.191 nan 8.360 nan 0.000 0.409 266 C N 3.181 122.324 119.300 -0.262 0.000 2.311 266 C HA 0.651 5.111 4.460 -0.000 0.000 0.357 266 C C 0.878 175.839 174.990 -0.049 0.000 1.086 266 C CA -0.004 58.992 59.018 -0.038 0.000 1.486 266 C CB -2.345 25.451 27.740 0.094 0.000 1.974 266 C HN 0.837 nan 8.230 nan 0.000 0.508 267 A N 4.216 126.996 122.820 -0.067 0.000 2.340 267 A HA 0.627 4.947 4.320 -0.000 0.000 0.268 267 A C 0.307 177.892 177.584 0.002 0.000 1.100 267 A CA 0.016 52.026 52.037 -0.044 0.000 0.803 267 A CB 0.347 19.309 19.000 -0.063 0.000 1.043 267 A HN 1.070 nan 8.150 nan 0.000 0.488 268 Q N 1.635 121.434 119.800 -0.001 0.000 2.327 268 Q HA 0.535 4.875 4.340 -0.000 0.000 0.254 268 Q C -0.229 175.779 176.000 0.013 0.000 0.952 268 Q CA -0.302 55.509 55.803 0.013 0.000 0.884 268 Q CB 0.313 29.053 28.738 0.003 0.000 1.224 268 Q HN 0.687 nan 8.270 nan 0.000 0.422 269 K N 1.028 121.442 120.400 0.023 0.000 2.281 269 K HA 0.660 4.980 4.320 -0.000 0.000 0.242 269 K C -1.067 175.539 176.600 0.009 0.000 0.971 269 K CA -0.860 55.439 56.287 0.019 0.000 0.834 269 K CB 2.234 34.754 32.500 0.033 0.000 1.181 269 K HN 0.714 nan 8.250 nan 0.000 0.435 270 K N 2.445 122.847 120.400 0.003 0.000 2.668 270 K HA 0.271 4.591 4.320 -0.000 0.000 0.246 270 K C -1.069 175.526 176.600 -0.008 0.000 0.976 270 K CA -0.498 55.785 56.287 -0.006 0.000 0.902 270 K CB 0.981 33.476 32.500 -0.007 0.000 1.172 270 K HN 0.554 nan 8.250 nan 0.000 0.452 271 I N 5.422 125.981 120.570 -0.019 0.000 2.460 271 I HA 0.452 4.622 4.170 -0.000 0.000 0.298 271 I C -1.083 175.016 176.117 -0.031 0.000 0.989 271 I CA -0.835 60.454 61.300 -0.019 0.000 1.173 271 I CB 1.215 39.203 38.000 -0.020 0.000 1.338 271 I HN 0.561 nan 8.210 nan 0.000 0.456 272 I N 6.734 127.295 120.570 -0.015 0.000 2.433 272 I HA 0.594 4.763 4.170 -0.000 0.000 0.292 272 I C 0.073 176.193 176.117 0.005 0.000 1.001 272 I CA -0.712 60.581 61.300 -0.011 0.000 1.119 272 I CB 0.935 38.937 38.000 0.003 0.000 1.289 272 I HN 0.701 nan 8.210 nan 0.000 0.438 273 A N 5.724 128.549 122.820 0.008 0.000 2.359 273 A HA 0.700 5.020 4.320 -0.000 0.000 0.303 273 A C -0.434 177.260 177.584 0.182 0.000 1.066 273 A CA -0.615 51.468 52.037 0.077 0.000 0.730 273 A CB 1.258 20.278 19.000 0.033 0.000 1.211 273 A HN 0.743 nan 8.150 nan 0.000 0.439 274 E N 1.352 121.665 120.200 0.187 0.000 2.248 274 E HA 0.556 4.906 4.350 -0.000 0.000 0.272 274 E C 0.593 177.282 176.600 0.149 0.000 1.008 274 E CA -0.631 55.872 56.400 0.171 0.000 0.856 274 E CB 1.029 30.774 29.700 0.076 0.000 1.120 274 E HN 0.767 nan 8.360 nan 0.000 0.397 275 K N 0.676 121.104 120.400 0.047 0.000 2.286 275 K HA 0.234 4.554 4.320 -0.000 0.000 0.256 275 K C 0.366 176.841 176.600 -0.208 0.000 0.999 275 K CA 0.218 56.366 56.287 -0.233 0.000 0.908 275 K CB 0.071 32.487 32.500 -0.140 0.000 0.981 275 K HN 0.657 nan 8.250 nan 0.000 0.500 276 T N -2.218 112.158 114.554 -0.296 0.000 2.724 276 T HA 0.455 4.805 4.350 -0.000 0.000 0.274 276 T C 0.589 175.200 174.700 -0.148 0.000 0.984 276 T CA -0.757 61.236 62.100 -0.178 0.000 1.024 276 T CB 1.119 69.885 68.868 -0.169 0.000 1.320 276 T HN 0.349 nan 8.240 nan 0.000 0.555 277 K N -0.198 120.142 120.400 -0.100 0.000 2.439 277 K HA 0.269 4.589 4.320 -0.000 0.000 0.197 277 K C 0.222 176.772 176.600 -0.082 0.000 1.041 277 K CA 0.465 56.707 56.287 -0.075 0.000 0.970 277 K CB -0.459 32.011 32.500 -0.050 0.000 0.773 277 K HN 0.570 nan 8.250 nan 0.000 0.479 278 I N 3.337 123.840 120.570 -0.110 0.000 2.362 278 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 278 I C -2.237 173.788 176.117 -0.154 0.000 0.994 278 I CA -2.540 58.700 61.300 -0.101 0.000 1.158 278 I CB 2.007 39.962 38.000 -0.075 0.000 1.315 278 I HN -0.167 nan 8.210 nan 0.000 0.451 279 P HA 0.071 nan 4.420 nan 0.000 0.269 279 P C 0.399 177.653 177.300 -0.077 0.000 1.215 279 P CA 0.321 63.357 63.100 -0.107 0.000 0.780 279 P CB 1.291 32.977 31.700 -0.022 0.000 0.898 280 A N 0.534 123.340 122.820 -0.023 0.000 3.383 280 A HA -0.136 4.184 4.320 -0.000 0.000 0.264 280 A C 0.226 177.892 177.584 0.136 0.000 1.154 280 A CA 1.124 53.259 52.037 0.164 0.000 1.179 280 A CB -2.282 16.780 19.000 0.104 0.000 1.133 280 A HN 0.374 nan 8.150 nan 0.000 0.933 281 V N 0.673 120.476 119.914 -0.184 0.000 2.409 281 V HA 0.706 4.826 4.120 -0.000 0.000 0.291 281 V C -0.633 175.216 176.094 -0.407 0.000 1.020 281 V CA -0.393 61.837 62.300 -0.117 0.000 0.848 281 V CB 1.233 33.003 31.823 -0.090 0.000 0.990 281 V HN 0.422 nan 8.190 nan 0.000 0.430 282 F N 2.886 122.834 119.950 -0.003 0.000 2.520 282 F HA 0.557 5.084 4.527 -0.000 0.000 0.322 282 F C 0.239 176.037 175.800 -0.003 0.000 1.103 282 F CA -1.025 56.969 58.000 -0.010 0.000 0.926 282 F CB 1.957 40.940 39.000 -0.029 0.000 1.154 282 F HN 0.235 nan 8.300 nan 0.000 0.453 283 K N 3.518 123.992 120.400 0.125 0.000 2.262 283 K HA 0.423 4.743 4.320 -0.000 0.000 0.282 283 K C -0.650 176.006 176.600 0.094 0.000 1.066 283 K CA -0.496 55.839 56.287 0.080 0.000 0.901 283 K CB 0.492 33.012 32.500 0.034 0.000 1.089 283 K HN 0.427 nan 8.250 nan 0.000 0.476 284 I N 3.420 124.036 120.570 0.077 0.000 2.496 284 I HA 0.006 4.176 4.170 -0.000 0.000 0.285 284 I C 0.205 176.346 176.117 0.041 0.000 1.080 284 I CA -0.145 61.190 61.300 0.057 0.000 1.404 284 I CB 0.893 38.921 38.000 0.048 0.000 1.403 284 I HN 0.540 nan 8.210 nan 0.000 0.539 285 D N 6.816 127.237 120.400 0.034 0.000 2.455 285 D HA 0.442 5.081 4.640 -0.000 0.000 0.234 285 D C 0.083 176.396 176.300 0.021 0.000 1.224 285 D CA 0.343 54.358 54.000 0.025 0.000 0.999 285 D CB 0.688 41.501 40.800 0.022 0.000 1.072 285 D HN 0.652 nan 8.370 nan 0.000 0.514 286 A N 1.559 124.392 122.820 0.022 0.000 2.602 286 A HA 0.400 4.720 4.320 -0.000 0.000 0.290 286 A C 0.728 178.323 177.584 0.018 0.000 1.114 286 A CA -0.630 51.419 52.037 0.020 0.000 0.683 286 A CB 0.632 19.646 19.000 0.023 0.000 1.281 286 A HN 0.351 nan 8.150 nan 0.000 0.416 287 L N 0.397 121.630 121.223 0.016 0.000 2.072 287 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 287 L C 0.493 177.373 176.870 0.016 0.000 1.079 287 L CA 0.684 55.533 54.840 0.014 0.000 0.752 287 L CB -0.348 41.719 42.059 0.013 0.000 0.906 287 L HN 0.638 nan 8.230 nan 0.000 0.436 288 N N 1.791 120.502 118.700 0.018 0.000 2.442 288 N HA 0.097 4.837 4.740 -0.000 0.000 0.265 288 N C 0.117 175.640 175.510 0.022 0.000 1.138 288 N CA 0.318 53.380 53.050 0.020 0.000 0.956 288 N CB 0.461 38.961 38.487 0.022 0.000 1.067 288 N HN 0.175 nan 8.380 nan 0.000 0.474 289 E N 2.204 122.417 120.200 0.021 0.000 2.463 289 E HA -0.004 4.346 4.350 -0.000 0.000 0.248 289 E C -0.452 176.165 176.600 0.029 0.000 1.106 289 E CA 0.163 56.576 56.400 0.023 0.000 0.946 289 E CB -0.806 28.905 29.700 0.019 0.000 0.971 289 E HN 0.625 nan 8.360 nan 0.000 0.478 290 N N 1.924 120.646 118.700 0.035 0.000 2.238 290 N HA 0.479 5.219 4.740 -0.000 0.000 0.302 290 N C -0.890 174.655 175.510 0.058 0.000 1.072 290 N CA -0.827 52.251 53.050 0.046 0.000 0.792 290 N CB 1.751 40.267 38.487 0.048 0.000 1.425 290 N HN 0.385 nan 8.380 nan 0.000 0.478 291 K N 0.941 121.383 120.400 0.070 0.000 2.385 291 K HA 0.599 4.919 4.320 -0.000 0.000 0.248 291 K C -1.331 175.342 176.600 0.123 0.000 0.955 291 K CA -0.859 55.483 56.287 0.091 0.000 0.816 291 K CB 2.794 35.336 32.500 0.071 0.000 1.250 291 K HN 0.103 nan 8.250 nan 0.000 0.434 292 V N 3.249 123.264 119.914 0.169 0.000 2.487 292 V HA 0.332 4.452 4.120 -0.000 0.000 0.298 292 V C -0.949 175.290 176.094 0.242 0.000 1.028 292 V CA -0.928 61.487 62.300 0.192 0.000 0.860 292 V CB 1.499 33.374 31.823 0.086 0.000 0.991 292 V HN 0.488 nan 8.190 nan 0.000 0.427 293 L N 5.880 127.239 121.223 0.227 0.000 2.305 293 L HA 0.546 4.886 4.340 -0.000 0.000 0.284 293 L C -0.174 176.826 176.870 0.217 0.000 1.013 293 L CA -0.551 54.406 54.840 0.196 0.000 0.819 293 L CB 1.580 43.717 42.059 0.130 0.000 1.227 293 L HN 0.323 nan 8.230 nan 0.000 0.417 294 V N 5.337 125.364 119.914 0.189 0.000 2.320 294 V HA 0.191 4.311 4.120 -0.000 0.000 0.265 294 V C 1.519 177.677 176.094 0.106 0.000 1.048 294 V CA -0.248 62.138 62.300 0.142 0.000 0.865 294 V CB 1.205 33.081 31.823 0.089 0.000 1.043 294 V HN 0.658 nan 8.190 nan 0.000 0.474 295 L N 2.268 123.556 121.223 0.107 0.000 2.072 295 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 295 L C 0.757 177.668 176.870 0.068 0.000 1.079 295 L CA 1.219 56.108 54.840 0.080 0.000 0.752 295 L CB -0.015 42.092 42.059 0.080 0.000 0.906 295 L HN 0.706 nan 8.230 nan 0.000 0.436 296 D N -2.385 118.058 120.400 0.071 0.000 2.685 296 D HA 0.349 4.989 4.640 -0.000 0.000 0.236 296 D C -1.061 175.214 176.300 -0.042 0.000 1.233 296 D CA -0.274 53.753 54.000 0.045 0.000 0.760 296 D CB 1.887 42.767 40.800 0.134 0.000 1.410 296 D HN -0.133 nan 8.370 nan 0.000 0.439 297 T N 0.206 114.602 114.554 -0.264 0.000 2.840 297 T HA 0.454 4.804 4.350 -0.000 0.000 0.317 297 T C -1.290 172.957 174.700 -0.754 0.000 1.401 297 T CA -0.264 61.453 62.100 -0.638 0.000 1.028 297 T CB 1.227 69.710 68.868 -0.643 0.000 1.317 297 T HN 0.455 nan 8.240 nan 0.000 0.495 298 D N 0.877 120.764 120.400 -0.856 0.000 2.469 298 D HA 0.168 4.807 4.640 -0.000 0.000 0.215 298 D C 0.753 176.993 176.300 -0.099 0.000 1.154 298 D CA -0.018 53.753 54.000 -0.381 0.000 0.832 298 D CB -0.301 40.374 40.800 -0.208 0.000 1.008 298 D HN 0.615 nan 8.370 nan 0.000 0.506 299 Y N -0.066 120.210 120.300 -0.040 0.000 2.832 299 Y HA -0.435 4.115 4.550 -0.000 0.000 0.490 299 Y C 2.440 178.389 175.900 0.082 0.000 1.101 299 Y CA 2.318 60.479 58.100 0.102 0.000 2.919 299 Y CB -1.718 36.774 38.460 0.053 0.000 0.865 299 Y HN 0.362 nan 8.280 nan 0.000 0.549 300 K N 0.157 120.662 120.400 0.174 0.000 2.228 300 K HA 0.113 4.432 4.320 -0.000 0.000 0.202 300 K C 1.886 178.503 176.600 0.029 0.000 1.051 300 K CA 1.871 58.204 56.287 0.076 0.000 0.960 300 K CB -0.103 32.445 32.500 0.081 0.000 0.743 300 K HN 0.633 nan 8.250 nan 0.000 0.458 301 K N -2.273 118.179 120.400 0.088 0.000 2.585 301 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 301 K C -0.171 176.633 176.600 0.340 0.000 1.403 301 K CA 0.024 56.404 56.287 0.154 0.000 1.021 301 K CB 0.691 33.322 32.500 0.217 0.000 1.558 301 K HN 0.497 nan 8.250 nan 0.000 0.524 302 Y N -0.362 120.134 120.300 0.327 0.000 2.634 302 Y HA 0.731 5.281 4.550 -0.000 0.000 0.340 302 Y C -1.442 174.626 175.900 0.280 0.000 1.058 302 Y CA -1.416 56.915 58.100 0.384 0.000 1.081 302 Y CB 1.399 39.968 38.460 0.183 0.000 1.295 302 Y HN -0.077 nan 8.280 nan 0.000 0.487 303 L N 2.543 123.873 121.223 0.179 0.000 2.549 303 L HA 0.610 4.950 4.340 -0.000 0.000 0.259 303 L C -2.251 174.674 176.870 0.091 0.000 0.934 303 L CA -0.663 54.094 54.840 -0.138 0.000 0.865 303 L CB 2.046 43.679 42.059 -0.711 0.000 1.352 303 L HN 0.816 nan 8.230 nan 0.000 0.410 304 L N 5.445 126.755 121.223 0.146 0.000 2.349 304 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 304 L C -0.940 176.046 176.870 0.194 0.000 0.996 304 L CA -0.565 54.382 54.840 0.179 0.000 0.825 304 L CB 1.516 43.721 42.059 0.243 0.000 1.243 304 L HN 0.577 nan 8.230 nan 0.000 0.412 305 F N 1.106 121.067 119.950 0.018 0.000 2.626 305 F HA 0.860 5.386 4.527 -0.000 0.000 0.311 305 F C -0.942 174.883 175.800 0.043 0.000 1.088 305 F CA -1.178 56.824 58.000 0.003 0.000 0.949 305 F CB 1.200 40.158 39.000 -0.070 0.000 1.322 305 F HN 0.316 nan 8.300 nan 0.000 0.461 306 c N 2.285 120.946 118.600 0.101 0.000 2.779 306 c HA 0.772 5.342 4.570 -0.000 0.000 0.314 306 c C -0.518 173.676 174.090 0.174 0.000 1.231 306 c CA -0.785 55.549 56.329 0.008 0.000 1.652 306 c CB 1.816 44.338 42.510 0.020 0.000 2.198 306 c HN 0.955 nan 8.230 nan 0.000 0.483 307 M N 1.981 121.645 119.600 0.107 0.000 2.190 307 M HA 0.376 4.856 4.480 -0.000 0.000 0.312 307 M C -0.380 175.967 176.300 0.079 0.000 0.990 307 M CA 0.081 55.466 55.300 0.141 0.000 0.927 307 M CB 1.347 34.041 32.600 0.157 0.000 1.571 307 M HN 0.779 nan 8.290 nan 0.000 0.427 308 E N 2.014 122.260 120.200 0.076 0.000 2.285 308 E HA 0.509 4.859 4.350 -0.000 0.000 0.254 308 E C -1.079 175.549 176.600 0.046 0.000 1.011 308 E CA -0.760 55.670 56.400 0.051 0.000 0.873 308 E CB 1.942 31.670 29.700 0.046 0.000 1.229 308 E HN 0.690 nan 8.360 nan 0.000 0.422 309 N N -0.159 118.562 118.700 0.035 0.000 2.905 309 N HA -0.006 4.734 4.740 -0.000 0.000 0.255 309 N C -0.746 174.778 175.510 0.024 0.000 1.199 309 N CA 0.028 53.097 53.050 0.031 0.000 0.911 309 N CB 0.719 39.224 38.487 0.030 0.000 1.550 309 N HN 0.331 nan 8.380 nan 0.000 0.599 310 S N 1.370 117.083 115.700 0.021 0.000 2.593 310 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 310 S C 1.392 176.001 174.600 0.014 0.000 0.966 310 S CA 0.263 58.473 58.200 0.016 0.000 0.914 310 S CB 0.517 63.726 63.200 0.015 0.000 0.776 310 S HN 0.543 nan 8.310 nan 0.000 0.523 311 A N 0.964 123.794 122.820 0.015 0.000 2.251 311 A HA 0.233 4.553 4.320 -0.000 0.000 0.209 311 A C 0.712 178.303 177.584 0.012 0.000 1.187 311 A CA 0.007 52.052 52.037 0.013 0.000 0.823 311 A CB -0.020 18.988 19.000 0.015 0.000 0.846 311 A HN 0.384 nan 8.150 nan 0.000 0.486 312 E N -0.655 119.553 120.200 0.013 0.000 2.283 312 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 312 E C -1.071 175.534 176.600 0.008 0.000 1.027 312 E CA -0.819 55.588 56.400 0.011 0.000 0.843 312 E CB 0.784 30.492 29.700 0.012 0.000 1.062 312 E HN 0.130 nan 8.360 nan 0.000 0.401 313 P HA -0.284 nan 4.420 nan 0.000 0.220 313 P C 0.655 177.957 177.300 0.005 0.000 1.155 313 P CA 3.101 66.204 63.100 0.004 0.000 0.880 313 P CB 0.132 31.834 31.700 0.002 0.000 0.790 314 E N -2.202 118.001 120.200 0.005 0.000 4.050 314 E HA 0.540 4.890 4.350 -0.000 0.000 0.283 314 E C 0.172 176.778 176.600 0.010 0.000 0.811 314 E CA -0.223 56.181 56.400 0.007 0.000 1.609 314 E CB 0.155 29.858 29.700 0.006 0.000 2.009 314 E HN 0.343 nan 8.360 nan 0.000 0.442 315 Q N -0.241 119.567 119.800 0.013 0.000 2.342 315 Q HA 0.601 4.941 4.340 -0.000 0.000 0.267 315 Q C -1.386 174.624 176.000 0.018 0.000 1.038 315 Q CA -0.602 55.210 55.803 0.015 0.000 0.832 315 Q CB 1.927 30.674 28.738 0.016 0.000 1.323 315 Q HN 0.427 nan 8.270 nan 0.000 0.448 316 S N 2.417 118.128 115.700 0.019 0.000 2.707 316 S HA 0.636 5.105 4.470 -0.000 0.000 0.312 316 S C -1.551 173.062 174.600 0.022 0.000 1.116 316 S CA -0.499 57.713 58.200 0.020 0.000 1.078 316 S CB 0.332 63.544 63.200 0.020 0.000 0.997 316 S HN 0.457 nan 8.310 nan 0.000 0.477 317 L N 5.796 127.030 121.223 0.019 0.000 2.422 317 L HA 0.862 5.202 4.340 -0.000 0.000 0.264 317 L C -1.605 175.267 176.870 0.003 0.000 0.984 317 L CA -0.415 54.432 54.840 0.013 0.000 0.819 317 L CB 2.170 44.232 42.059 0.006 0.000 1.330 317 L HN 0.445 nan 8.230 nan 0.000 0.410 318 V N 2.522 122.432 119.914 -0.006 0.000 2.808 318 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 318 V C -0.913 175.131 176.094 -0.084 0.000 1.099 318 V CA -0.657 61.625 62.300 -0.030 0.000 0.920 318 V CB 1.799 33.607 31.823 -0.024 0.000 1.014 318 V HN 0.921 nan 8.190 nan 0.000 0.425 319 c N 3.086 121.633 118.600 -0.088 0.000 2.802 319 c HA 0.803 5.373 4.570 -0.000 0.000 0.307 319 c C -0.508 173.503 174.090 -0.132 0.000 1.222 319 c CA -0.791 55.449 56.329 -0.149 0.000 1.580 319 c CB 1.883 44.392 42.510 -0.002 0.000 2.119 319 c HN 0.943 nan 8.230 nan 0.000 0.479 320 Q N 0.089 119.612 119.800 -0.462 0.000 2.421 320 Q HA 0.519 4.859 4.340 -0.000 0.000 0.280 320 Q C -1.248 174.444 176.000 -0.514 0.000 1.085 320 Q CA -0.413 55.089 55.803 -0.500 0.000 0.807 320 Q CB 2.489 30.912 28.738 -0.525 0.000 1.405 320 Q HN 0.855 nan 8.270 nan 0.000 0.419 321 C N 3.726 122.561 119.300 -0.776 0.000 2.264 321 C HA 0.651 5.111 4.460 -0.000 0.000 0.324 321 C C -0.649 174.254 174.990 -0.145 0.000 1.267 321 C CA -0.334 58.368 59.018 -0.528 0.000 1.618 321 C CB -1.030 26.182 27.740 -0.880 0.000 2.278 321 C HN 0.679 nan 8.230 nan 0.000 0.499 322 L N 6.665 127.928 121.223 0.067 0.000 2.334 322 L HA 0.846 5.186 4.340 -0.000 0.000 0.272 322 L C -0.094 177.052 176.870 0.460 0.000 1.020 322 L CA -0.622 54.368 54.840 0.250 0.000 0.812 322 L CB 1.788 43.954 42.059 0.178 0.000 1.264 322 L HN 0.619 nan 8.230 nan 0.000 0.439 323 V N -1.055 119.189 119.914 0.549 0.000 2.876 323 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 323 V C 0.662 176.998 176.094 0.403 0.000 1.085 323 V CA -0.960 61.634 62.300 0.491 0.000 0.945 323 V CB 2.115 34.116 31.823 0.296 0.000 1.017 323 V HN 0.663 nan 8.190 nan 0.000 0.428 324 R N 1.307 121.857 120.500 0.083 0.000 2.152 324 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 324 R C 0.976 177.317 176.300 0.069 0.000 1.117 324 R CA 1.556 57.522 56.100 -0.224 0.000 0.981 324 R CB -0.371 29.732 30.300 -0.329 0.000 0.870 324 R HN 1.034 nan 8.270 nan 0.000 0.451 325 T N -3.490 111.144 114.554 0.132 0.000 2.901 325 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 325 T C -2.663 171.939 174.700 -0.163 0.000 1.084 325 T CA -2.065 60.067 62.100 0.053 0.000 1.008 325 T CB 2.761 71.621 68.868 -0.014 0.000 1.170 325 T HN -0.267 nan 8.240 nan 0.000 0.509 326 P HA 0.237 nan 4.420 nan 0.000 0.296 326 P C -0.049 177.111 177.300 -0.233 0.000 1.447 326 P CA 0.766 63.503 63.100 -0.604 0.000 0.750 326 P CB -0.749 30.587 31.700 -0.606 0.000 1.451 327 E N -0.384 119.747 120.200 -0.117 0.000 2.195 327 E HA 0.433 4.783 4.350 -0.000 0.000 0.271 327 E C -0.237 176.365 176.600 0.003 0.000 0.923 327 E CA -0.803 55.570 56.400 -0.045 0.000 0.790 327 E CB 1.215 30.898 29.700 -0.027 0.000 1.155 327 E HN -0.133 nan 8.360 nan 0.000 0.402 328 V N 0.523 120.443 119.914 0.009 0.000 3.051 328 V HA 0.572 4.692 4.120 -0.000 0.000 0.306 328 V C 0.606 176.713 176.094 0.023 0.000 1.083 328 V CA 0.545 62.859 62.300 0.024 0.000 1.104 328 V CB 1.258 33.092 31.823 0.019 0.000 1.027 328 V HN 1.053 nan 8.190 nan 0.000 0.483 329 D N 0.762 121.176 120.400 0.022 0.000 2.970 329 D HA 0.394 5.034 4.640 -0.000 0.000 0.230 329 D C 0.499 176.796 176.300 -0.005 0.000 1.276 329 D CA 0.099 54.109 54.000 0.017 0.000 0.910 329 D CB 1.462 42.286 40.800 0.039 0.000 1.590 329 D HN 0.725 nan 8.370 nan 0.000 0.551 330 D N -0.168 120.227 120.400 -0.007 0.000 2.178 330 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 330 D C 1.295 177.572 176.300 -0.039 0.000 0.974 330 D CA 1.213 55.203 54.000 -0.017 0.000 0.841 330 D CB 0.172 40.967 40.800 -0.009 0.000 0.953 330 D HN 0.649 nan 8.370 nan 0.000 0.478 331 E N 0.819 120.988 120.200 -0.052 0.000 2.047 331 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 331 E C 2.194 178.666 176.600 -0.214 0.000 0.987 331 E CA 1.018 57.355 56.400 -0.104 0.000 0.799 331 E CB -0.103 29.546 29.700 -0.084 0.000 0.752 331 E HN 0.283 nan 8.360 nan 0.000 0.449 332 A N 1.391 124.072 122.820 -0.231 0.000 1.865 332 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 332 A C 2.249 179.749 177.584 -0.138 0.000 1.191 332 A CA 1.417 53.275 52.037 -0.298 0.000 0.623 332 A CB -0.836 18.102 19.000 -0.104 0.000 0.826 332 A HN 0.333 nan 8.150 nan 0.000 0.444 333 L N -1.332 119.857 121.223 -0.057 0.000 2.093 333 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 333 L C 2.680 179.581 176.870 0.052 0.000 1.085 333 L CA 1.579 56.434 54.840 0.024 0.000 0.755 333 L CB -0.459 41.607 42.059 0.011 0.000 0.904 333 L HN 0.386 nan 8.230 nan 0.000 0.435 334 E N 0.216 120.408 120.200 -0.014 0.000 2.031 334 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 334 E C 2.192 178.777 176.600 -0.024 0.000 0.994 334 E CA 1.121 57.508 56.400 -0.022 0.000 0.800 334 E CB 0.101 29.777 29.700 -0.040 0.000 0.752 334 E HN 0.130 nan 8.360 nan 0.000 0.447 335 K N 0.048 120.411 120.400 -0.061 0.000 2.020 335 K HA -0.185 4.134 4.320 -0.000 0.000 0.212 335 K C 2.146 178.761 176.600 0.025 0.000 1.050 335 K CA 1.168 57.424 56.287 -0.052 0.000 0.929 335 K CB -0.987 31.416 32.500 -0.161 0.000 0.714 335 K HN 0.191 nan 8.250 nan 0.000 0.443 336 F N 2.791 122.676 119.950 -0.109 0.000 2.087 336 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 336 F C 1.633 177.388 175.800 -0.075 0.000 1.100 336 F CA 1.916 59.867 58.000 -0.081 0.000 1.226 336 F CB -0.450 38.500 39.000 -0.084 0.000 0.983 336 F HN 0.093 nan 8.300 nan 0.000 0.479 337 D N -0.451 119.875 120.400 -0.124 0.000 2.183 337 D HA -0.139 4.500 4.640 -0.000 0.000 0.203 337 D C 2.158 178.344 176.300 -0.190 0.000 0.969 337 D CA 1.482 55.344 54.000 -0.230 0.000 0.842 337 D CB -0.187 40.555 40.800 -0.096 0.000 0.957 337 D HN 0.523 nan 8.370 nan 0.000 0.484 338 K N 0.095 120.424 120.400 -0.120 0.000 2.228 338 K HA 0.139 4.459 4.320 -0.000 0.000 0.202 338 K C 1.900 178.434 176.600 -0.111 0.000 1.051 338 K CA 1.040 57.270 56.287 -0.096 0.000 0.960 338 K CB 0.047 32.513 32.500 -0.057 0.000 0.743 338 K HN -0.013 nan 8.250 nan 0.000 0.458 339 A N 1.530 124.272 122.820 -0.130 0.000 2.066 339 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 339 A C 2.008 179.482 177.584 -0.183 0.000 1.157 339 A CA 0.683 52.647 52.037 -0.121 0.000 0.670 339 A CB -0.401 18.553 19.000 -0.076 0.000 0.804 339 A HN 0.306 nan 8.150 nan 0.000 0.453 340 L N -1.212 119.838 121.223 -0.288 0.000 2.509 340 L HA -0.023 4.317 4.340 -0.000 0.000 0.222 340 L C 2.979 179.729 176.870 -0.200 0.000 1.123 340 L CA 0.724 55.385 54.840 -0.298 0.000 0.856 340 L CB -0.494 41.290 42.059 -0.460 0.000 0.985 340 L HN 0.482 nan 8.230 nan 0.000 0.456 341 K N 1.073 121.375 120.400 -0.163 0.000 2.127 341 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 341 K C 1.817 178.357 176.600 -0.100 0.000 1.047 341 K CA 1.783 57.998 56.287 -0.121 0.000 0.927 341 K CB -0.979 31.465 32.500 -0.095 0.000 0.716 341 K HN 0.442 nan 8.250 nan 0.000 0.450 342 A N -0.335 122.431 122.820 -0.091 0.000 2.415 342 A HA 0.542 4.862 4.320 -0.000 0.000 0.248 342 A C 0.354 177.894 177.584 -0.072 0.000 1.299 342 A CA -0.274 51.720 52.037 -0.070 0.000 0.899 342 A CB -0.148 18.820 19.000 -0.053 0.000 0.997 342 A HN 0.379 nan 8.150 nan 0.000 0.506 343 L N 0.522 121.688 121.223 -0.095 0.000 2.362 343 L HA 0.413 4.752 4.340 -0.000 0.000 0.271 343 L C -2.282 174.525 176.870 -0.105 0.000 1.002 343 L CA -2.164 52.622 54.840 -0.089 0.000 0.818 343 L CB 2.265 44.264 42.059 -0.101 0.000 1.298 343 L HN -0.002 nan 8.230 nan 0.000 0.420 344 P HA 0.178 nan 4.420 nan 0.000 0.244 344 P C -0.685 176.538 177.300 -0.127 0.000 1.769 344 P CA -0.339 62.696 63.100 -0.109 0.000 1.102 344 P CB 0.546 32.225 31.700 -0.035 0.000 1.937 345 M N 2.246 121.734 119.600 -0.187 0.000 2.277 345 M HA 0.216 4.696 4.480 -0.000 0.000 0.350 345 M C 1.096 177.243 176.300 -0.255 0.000 1.180 345 M CA -0.236 54.974 55.300 -0.151 0.000 1.103 345 M CB 0.586 33.099 32.600 -0.146 0.000 1.577 345 M HN 0.226 nan 8.290 nan 0.000 0.459 346 H N 2.376 121.422 119.070 -0.040 0.000 2.893 346 H HA 0.428 4.984 4.556 -0.000 0.000 0.270 346 H C -0.957 174.354 175.328 -0.028 0.000 1.095 346 H CA 0.150 56.179 56.048 -0.031 0.000 1.186 346 H CB 0.972 30.720 29.762 -0.023 0.000 1.562 346 H HN 0.478 nan 8.280 nan 0.000 0.536 347 I N 0.856 121.458 120.570 0.054 0.000 2.680 347 I HA 0.297 4.466 4.170 -0.000 0.000 0.291 347 I C -1.466 174.651 176.117 -0.000 0.000 1.244 347 I CA -0.539 60.778 61.300 0.027 0.000 1.042 347 I CB 1.677 39.699 38.000 0.037 0.000 1.277 347 I HN -0.138 nan 8.210 nan 0.000 0.423 348 R N 6.622 127.114 120.500 -0.012 0.000 2.575 348 R HA 0.778 5.118 4.340 -0.000 0.000 0.293 348 R C -1.841 174.426 176.300 -0.054 0.000 0.983 348 R CA -0.987 55.103 56.100 -0.015 0.000 0.887 348 R CB 2.083 32.374 30.300 -0.016 0.000 1.184 348 R HN 0.410 nan 8.270 nan 0.000 0.445 349 L N 0.903 122.059 121.223 -0.112 0.000 2.385 349 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 349 L C -0.273 176.308 176.870 -0.481 0.000 0.990 349 L CA -0.241 54.441 54.840 -0.263 0.000 0.821 349 L CB 2.101 44.003 42.059 -0.263 0.000 1.279 349 L HN 0.520 nan 8.230 nan 0.000 0.412 350 S N 1.996 117.401 115.700 -0.492 0.000 2.500 350 S HA 0.853 5.322 4.470 -0.000 0.000 0.301 350 S C -0.876 173.417 174.600 -0.512 0.000 1.092 350 S CA -0.344 57.576 58.200 -0.466 0.000 1.030 350 S CB 0.540 63.630 63.200 -0.185 0.000 1.031 350 S HN 0.237 nan 8.310 nan 0.000 0.483 351 F N 2.194 122.160 119.950 0.028 0.000 2.585 351 F HA 0.576 5.103 4.527 -0.000 0.000 0.350 351 F C 1.357 177.168 175.800 0.019 0.000 1.074 351 F CA -1.138 56.885 58.000 0.038 0.000 1.032 351 F CB 0.865 39.908 39.000 0.071 0.000 1.330 351 F HN 0.465 nan 8.300 nan 0.000 0.495 352 N N 0.141 118.994 118.700 0.255 0.000 2.291 352 N HA 0.332 5.072 4.740 -0.000 0.000 0.244 352 N C -2.292 173.266 175.510 0.081 0.000 1.216 352 N CA 0.453 53.574 53.050 0.117 0.000 0.879 352 N CB 0.201 38.734 38.487 0.076 0.000 1.167 352 N HN 0.748 nan 8.380 nan 0.000 0.515 353 P HA 0.304 nan 4.420 nan 0.000 0.257 353 P C -0.132 177.142 177.300 -0.044 0.000 1.696 353 P CA 0.974 64.083 63.100 0.015 0.000 1.403 353 P CB -1.089 30.573 31.700 -0.063 0.000 0.364 354 T N -2.367 112.125 114.554 -0.105 0.000 2.563 354 T HA 0.924 5.274 4.350 -0.000 0.000 0.195 354 T C 0.374 174.909 174.700 -0.275 0.000 2.289 354 T CA 1.753 63.758 62.100 -0.157 0.000 0.928 354 T CB -1.115 67.659 68.868 -0.156 0.000 2.435 354 T HN 2.740 nan 8.240 nan 0.000 0.309 355 Q N 0.000 119.519 119.800 -0.469 0.000 2.315 355 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 355 Q CA 0.000 55.281 55.803 -0.870 0.000 1.022 355 Q CB 0.000 28.417 28.738 -0.534 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481