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 2efr_1_B DATA FIRST_RESID 148 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLKKLLE RAEERAELSE GKSAELEEEL DATA SEQUENCE KTVTNNLKSL EAQAEKYSQK EDKYEEEIKV LSDKLKEAET RAEFAERSVT DATA SEQUENCE KLEKSIDDLE DELYAQKLKY KAISEEMKQL EDKVEELLSK NYHLENEVAR DATA SEQUENCE LKKL 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 148 M HA 0.000 nan 4.480 nan 0.000 0.227 148 M C 0.000 176.300 176.300 0.000 0.000 1.140 148 M CA 0.000 55.300 55.300 0.000 0.000 0.988 148 M CB 0.000 32.600 32.600 0.000 0.000 1.302 149 K N 0.933 121.333 120.400 0.000 0.000 2.360 149 K HA -0.113 4.206 4.320 -0.001 0.000 0.201 149 K C 1.247 177.847 176.600 0.001 0.000 1.046 149 K CA 1.748 58.035 56.287 0.000 0.000 0.945 149 K CB 0.151 32.651 32.500 0.000 0.000 0.750 149 K HN 0.602 nan 8.250 nan 0.000 0.464 150 Q N 0.518 120.318 119.800 0.001 0.000 1.993 150 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 150 Q C 2.165 178.166 176.000 0.002 0.000 0.984 150 Q CA 1.747 57.551 55.803 0.002 0.000 0.837 150 Q CB -0.206 28.533 28.738 0.002 0.000 0.902 150 Q HN 0.274 nan 8.270 nan 0.000 0.423 151 L N 0.921 122.145 121.223 0.002 0.000 1.997 151 L HA -0.281 4.058 4.340 -0.001 0.000 0.216 151 L C 2.324 179.195 176.870 0.001 0.000 1.074 151 L CA 1.576 56.417 54.840 0.002 0.000 0.763 151 L CB -0.572 41.487 42.059 0.001 0.000 0.890 151 L HN 0.313 nan 8.230 nan 0.000 0.434 152 E N -0.393 119.807 120.200 0.000 0.000 2.160 152 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 152 E C 1.717 178.317 176.600 -0.001 0.000 0.991 152 E CA 1.190 57.589 56.400 -0.001 0.000 0.810 152 E CB -0.122 29.577 29.700 -0.002 0.000 0.742 152 E HN 0.515 nan 8.360 nan 0.000 0.466 153 D N 0.492 120.892 120.400 0.001 0.000 2.162 153 D HA -0.101 4.538 4.640 -0.001 0.000 0.203 153 D C 1.898 178.201 176.300 0.005 0.000 0.967 153 D CA 0.878 54.879 54.000 0.002 0.000 0.840 153 D CB 0.083 40.885 40.800 0.003 0.000 0.972 153 D HN -0.060 nan 8.370 nan 0.000 0.482 154 K N 0.906 121.310 120.400 0.005 0.000 2.155 154 K HA -0.045 4.274 4.320 -0.001 0.000 0.203 154 K C 1.899 178.504 176.600 0.008 0.000 1.052 154 K CA 0.565 56.857 56.287 0.008 0.000 0.948 154 K CB -0.387 32.117 32.500 0.007 0.000 0.728 154 K HN -0.093 nan 8.250 nan 0.000 0.448 155 V N 0.962 120.879 119.914 0.005 0.000 2.261 155 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 155 V C 2.340 178.435 176.094 0.002 0.000 1.047 155 V CA 2.274 64.576 62.300 0.003 0.000 1.015 155 V CB -0.489 31.334 31.823 0.000 0.000 0.642 155 V HN 0.511 nan 8.190 nan 0.000 0.446 156 E N 0.026 120.226 120.200 -0.001 0.000 2.118 156 E HA -0.299 4.051 4.350 -0.001 0.000 0.195 156 E C 2.255 178.857 176.600 0.003 0.000 0.992 156 E CA 1.704 58.101 56.400 -0.005 0.000 0.804 156 E CB -0.140 29.556 29.700 -0.007 0.000 0.741 156 E HN 0.714 nan 8.360 nan 0.000 0.458 157 E N 0.078 120.285 120.200 0.012 0.000 2.110 157 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 157 E C 2.137 178.757 176.600 0.032 0.000 0.988 157 E CA 0.897 57.312 56.400 0.024 0.000 0.804 157 E CB -0.010 29.704 29.700 0.023 0.000 0.745 157 E HN 0.345 nan 8.360 nan 0.000 0.458 158 L N 0.495 121.732 121.223 0.024 0.000 2.109 158 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 158 L C 2.524 179.412 176.870 0.030 0.000 1.086 158 L CA 0.520 55.377 54.840 0.028 0.000 0.760 158 L CB -0.261 41.810 42.059 0.020 0.000 0.910 158 L HN 0.254 nan 8.230 nan 0.000 0.437 159 L N -0.962 120.272 121.223 0.017 0.000 2.042 159 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 159 L C 2.842 179.723 176.870 0.019 0.000 1.076 159 L CA 1.419 56.266 54.840 0.012 0.000 0.749 159 L CB -0.631 41.421 42.059 -0.012 0.000 0.893 159 L HN 0.285 nan 8.230 nan 0.000 0.432 160 S N 0.115 115.823 115.700 0.012 0.000 2.354 160 S HA -0.277 4.192 4.470 -0.001 0.000 0.219 160 S C 2.131 176.777 174.600 0.077 0.000 1.035 160 S CA 1.837 60.046 58.200 0.015 0.000 1.037 160 S CB -0.164 63.068 63.200 0.052 0.000 0.956 160 S HN 0.310 nan 8.310 nan 0.000 0.428 161 K N 0.508 120.978 120.400 0.117 0.000 2.103 161 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 161 K C 1.855 178.520 176.600 0.108 0.000 1.048 161 K CA 1.681 58.056 56.287 0.147 0.000 0.930 161 K CB -0.315 32.244 32.500 0.098 0.000 0.716 161 K HN 0.364 nan 8.250 nan 0.000 0.444 162 N N 0.109 118.853 118.700 0.073 0.000 2.188 162 N HA -0.189 4.551 4.740 -0.001 0.000 0.184 162 N C 1.627 177.165 175.510 0.047 0.000 1.018 162 N CA 1.045 54.126 53.050 0.052 0.000 0.858 162 N CB -0.543 37.970 38.487 0.043 0.000 0.989 162 N HN 0.291 nan 8.380 nan 0.000 0.426 163 Y N 2.100 122.344 120.300 -0.093 0.000 2.081 163 Y HA -0.261 4.289 4.550 -0.001 0.000 0.280 163 Y C 2.461 178.278 175.900 -0.140 0.000 1.163 163 Y CA 1.864 59.870 58.100 -0.157 0.000 1.135 163 Y CB -0.587 37.706 38.460 -0.279 0.000 0.970 163 Y HN 0.202 nan 8.280 nan 0.000 0.498 164 H N -0.123 118.942 119.070 -0.008 0.000 2.387 164 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 164 H C 2.473 177.732 175.328 -0.115 0.000 1.090 164 H CA 1.819 57.805 56.048 -0.104 0.000 1.332 164 H CB -0.519 29.256 29.762 0.023 0.000 1.386 164 H HN 0.403 nan 8.280 nan 0.000 0.516 165 L N 0.564 121.816 121.223 0.048 0.000 2.093 165 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 165 L C 2.424 179.270 176.870 -0.039 0.000 1.085 165 L CA 1.097 55.944 54.840 0.011 0.000 0.755 165 L CB -0.260 41.812 42.059 0.021 0.000 0.904 165 L HN 0.274 nan 8.230 nan 0.000 0.435 166 E N 0.004 120.157 120.200 -0.078 0.000 2.110 166 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 166 E C 1.827 178.351 176.600 -0.127 0.000 0.988 166 E CA 1.030 57.374 56.400 -0.093 0.000 0.804 166 E CB -0.145 29.495 29.700 -0.099 0.000 0.745 166 E HN 0.505 nan 8.360 nan 0.000 0.458 167 N N 1.083 119.660 118.700 -0.206 0.000 2.188 167 N HA -0.175 4.565 4.740 -0.001 0.000 0.184 167 N C 1.716 177.174 175.510 -0.087 0.000 1.018 167 N CA 0.879 53.821 53.050 -0.179 0.000 0.858 167 N CB -0.168 38.169 38.487 -0.250 0.000 0.989 167 N HN 0.311 nan 8.380 nan 0.000 0.426 168 E N 0.710 120.875 120.200 -0.059 0.000 2.106 168 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 168 E C 1.714 178.296 176.600 -0.030 0.000 0.984 168 E CA 0.592 56.973 56.400 -0.032 0.000 0.806 168 E CB 0.220 29.910 29.700 -0.017 0.000 0.750 168 E HN -0.012 nan 8.360 nan 0.000 0.458 169 V N 1.204 121.098 119.914 -0.033 0.000 2.295 169 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 169 V C 2.459 178.537 176.094 -0.027 0.000 1.049 169 V CA 1.832 64.116 62.300 -0.026 0.000 1.024 169 V CB -0.792 31.017 31.823 -0.025 0.000 0.648 169 V HN 0.454 nan 8.190 nan 0.000 0.447 170 A N -0.409 122.389 122.820 -0.037 0.000 1.908 170 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 170 A C 2.413 179.981 177.584 -0.026 0.000 1.181 170 A CA 2.094 54.111 52.037 -0.033 0.000 0.627 170 A CB -0.568 18.406 19.000 -0.043 0.000 0.818 170 A HN 0.463 nan 8.150 nan 0.000 0.445 171 R N -0.667 119.816 120.500 -0.029 0.000 2.075 171 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 171 R C 2.055 178.345 176.300 -0.016 0.000 1.126 171 R CA 1.465 57.552 56.100 -0.021 0.000 0.963 171 R CB -0.363 29.923 30.300 -0.022 0.000 0.858 171 R HN 0.564 nan 8.270 nan 0.000 0.435 172 L N 0.378 121.591 121.223 -0.016 0.000 2.056 172 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 172 L C 2.454 179.318 176.870 -0.011 0.000 1.078 172 L CA 1.406 56.238 54.840 -0.012 0.000 0.749 172 L CB -0.359 41.692 42.059 -0.012 0.000 0.901 172 L HN 0.116 nan 8.230 nan 0.000 0.433 173 K N 0.404 120.797 120.400 -0.012 0.000 2.032 173 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 173 K C 2.179 178.774 176.600 -0.008 0.000 1.048 173 K CA 1.605 57.886 56.287 -0.010 0.000 0.927 173 K CB -0.073 32.420 32.500 -0.011 0.000 0.712 173 K HN 0.225 nan 8.250 nan 0.000 0.441 174 K N 0.770 121.164 120.400 -0.010 0.000 2.009 174 K HA -0.131 4.188 4.320 -0.001 0.000 0.210 174 K C 2.138 178.734 176.600 -0.007 0.000 1.049 174 K CA 1.329 57.611 56.287 -0.008 0.000 0.929 174 K CB -0.210 32.285 32.500 -0.009 0.000 0.714 174 K HN 0.085 nan 8.250 nan 0.000 0.440 175 L N 0.759 121.978 121.223 -0.007 0.000 2.083 175 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 175 L C 2.450 179.317 176.870 -0.005 0.000 1.083 175 L CA 0.537 55.374 54.840 -0.006 0.000 0.752 175 L CB -0.372 41.683 42.059 -0.007 0.000 0.899 175 L HN 0.220 nan 8.230 nan 0.000 0.433 176 L N -0.151 121.068 121.223 -0.006 0.000 2.027 176 L HA -0.178 4.161 4.340 -0.001 0.000 0.206 176 L C 2.364 179.232 176.870 -0.004 0.000 1.074 176 L CA 1.702 56.539 54.840 -0.005 0.000 0.745 176 L CB -0.562 41.494 42.059 -0.005 0.000 0.898 176 L HN 0.182 nan 8.230 nan 0.000 0.433 177 E N -0.369 119.828 120.200 -0.004 0.000 2.086 177 E HA -0.293 4.057 4.350 -0.001 0.000 0.200 177 E C 2.272 178.870 176.600 -0.003 0.000 1.012 177 E CA 1.866 58.264 56.400 -0.004 0.000 0.812 177 E CB -0.202 29.496 29.700 -0.004 0.000 0.743 177 E HN 0.526 nan 8.360 nan 0.000 0.453 178 R N 0.197 120.695 120.500 -0.003 0.000 2.075 178 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 178 R C 2.448 178.746 176.300 -0.002 0.000 1.126 178 R CA 0.992 57.090 56.100 -0.003 0.000 0.963 178 R CB -0.358 29.941 30.300 -0.003 0.000 0.858 178 R HN 0.115 nan 8.270 nan 0.000 0.435 179 A N 1.628 124.446 122.820 -0.003 0.000 1.940 179 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 179 A C 1.879 179.461 177.584 -0.002 0.000 1.176 179 A CA 1.571 53.607 52.037 -0.003 0.000 0.631 179 A CB -0.343 18.655 19.000 -0.003 0.000 0.814 179 A HN 0.366 nan 8.150 nan 0.000 0.446 180 E N -0.880 119.319 120.200 -0.002 0.000 2.152 180 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 180 E C 2.013 178.612 176.600 -0.002 0.000 0.983 180 E CA 0.972 57.371 56.400 -0.002 0.000 0.818 180 E CB -0.098 29.601 29.700 -0.002 0.000 0.758 180 E HN 0.845 nan 8.360 nan 0.000 0.467 181 E N 1.542 121.741 120.200 -0.002 0.000 2.072 181 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 181 E C 2.240 178.839 176.600 -0.001 0.000 0.985 181 E CA 0.706 57.106 56.400 -0.001 0.000 0.801 181 E CB 0.071 29.771 29.700 -0.001 0.000 0.750 181 E HN 0.048 nan 8.360 nan 0.000 0.452 182 R N 0.253 120.752 120.500 -0.001 0.000 2.081 182 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 182 R C 2.170 178.469 176.300 -0.001 0.000 1.131 182 R CA 1.424 57.523 56.100 -0.001 0.000 0.960 182 R CB -0.334 29.965 30.300 -0.001 0.000 0.856 182 R HN 0.199 nan 8.270 nan 0.000 0.436 183 A N 0.880 123.699 122.820 -0.001 0.000 1.930 183 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 183 A C 1.899 179.482 177.584 -0.001 0.000 1.175 183 A CA 1.458 53.495 52.037 -0.001 0.000 0.627 183 A CB -0.328 18.672 19.000 -0.001 0.000 0.815 183 A HN 0.531 nan 8.150 nan 0.000 0.443 184 E N -0.171 120.029 120.200 -0.001 0.000 2.072 184 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 184 E C 1.934 178.533 176.600 -0.000 0.000 0.985 184 E CA 1.084 57.484 56.400 -0.001 0.000 0.801 184 E CB -0.243 29.456 29.700 -0.001 0.000 0.750 184 E HN 0.617 nan 8.360 nan 0.000 0.452 185 L N 0.412 121.634 121.223 -0.000 0.000 2.056 185 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 185 L C 2.671 179.541 176.870 -0.000 0.000 1.078 185 L CA 0.816 55.656 54.840 -0.000 0.000 0.749 185 L CB -0.400 41.658 42.059 -0.000 0.000 0.901 185 L HN 0.127 nan 8.230 nan 0.000 0.433 186 S N -0.080 115.620 115.700 -0.000 0.000 2.368 186 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 186 S C 1.822 176.422 174.600 -0.000 0.000 1.030 186 S CA 1.433 59.633 58.200 -0.000 0.000 0.999 186 S CB -0.106 63.094 63.200 -0.000 0.000 0.844 186 S HN 0.445 nan 8.310 nan 0.000 0.459 187 E N 0.029 120.229 120.200 -0.000 0.000 2.150 187 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 187 E C 2.212 178.812 176.600 0.000 0.000 0.985 187 E CA 0.800 57.200 56.400 -0.000 0.000 0.814 187 E CB -0.480 29.220 29.700 -0.000 0.000 0.752 187 E HN 0.669 nan 8.360 nan 0.000 0.466 188 G N 1.781 110.581 108.800 -0.000 0.000 2.408 188 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 188 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 188 G C 1.659 176.559 174.900 0.000 0.000 1.150 188 G CA 0.854 45.954 45.100 0.000 0.000 0.776 188 G HN 0.062 nan 8.290 nan 0.000 0.542 189 K N 1.109 121.510 120.400 0.000 0.000 2.057 189 K HA 0.034 4.354 4.320 -0.001 0.000 0.206 189 K C 2.648 179.248 176.600 0.001 0.000 1.050 189 K CA 1.642 57.929 56.287 0.000 0.000 0.935 189 K CB -0.599 31.901 32.500 0.000 0.000 0.715 189 K HN 0.184 nan 8.250 nan 0.000 0.439 190 S N 0.223 115.923 115.700 0.000 0.000 2.382 190 S HA -0.095 4.374 4.470 -0.001 0.000 0.228 190 S C 1.940 176.541 174.600 0.001 0.000 1.027 190 S CA 1.069 59.269 58.200 0.001 0.000 0.991 190 S CB -0.460 62.740 63.200 0.000 0.000 0.823 190 S HN 0.526 nan 8.310 nan 0.000 0.469 191 A N 1.379 124.199 122.820 0.000 0.000 1.877 191 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 191 A C 2.033 179.617 177.584 0.001 0.000 1.186 191 A CA 1.812 53.849 52.037 0.001 0.000 0.620 191 A CB -0.649 18.351 19.000 0.000 0.000 0.822 191 A HN 0.607 nan 8.150 nan 0.000 0.443 192 E N -0.171 120.030 120.200 0.001 0.000 2.077 192 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 192 E C 1.922 178.523 176.600 0.001 0.000 0.989 192 E CA 1.064 57.465 56.400 0.001 0.000 0.800 192 E CB -0.228 29.472 29.700 0.001 0.000 0.746 192 E HN 0.617 nan 8.360 nan 0.000 0.452 193 L N 0.715 121.939 121.223 0.001 0.000 2.083 193 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 193 L C 2.469 179.340 176.870 0.001 0.000 1.083 193 L CA 1.342 56.183 54.840 0.001 0.000 0.752 193 L CB -0.354 41.706 42.059 0.001 0.000 0.899 193 L HN 0.205 nan 8.230 nan 0.000 0.433 194 E N -0.372 119.828 120.200 0.001 0.000 2.110 194 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 194 E C 2.116 178.717 176.600 0.001 0.000 0.988 194 E CA 0.835 57.236 56.400 0.001 0.000 0.804 194 E CB 0.081 29.781 29.700 0.001 0.000 0.745 194 E HN 0.391 nan 8.360 nan 0.000 0.458 195 E N 0.852 121.053 120.200 0.001 0.000 2.106 195 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 195 E C 1.858 178.459 176.600 0.002 0.000 0.984 195 E CA 0.831 57.232 56.400 0.001 0.000 0.806 195 E CB -0.078 29.623 29.700 0.001 0.000 0.750 195 E HN 0.368 nan 8.360 nan 0.000 0.458 196 E N 0.472 120.673 120.200 0.002 0.000 2.077 196 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 196 E C 2.089 178.691 176.600 0.003 0.000 0.989 196 E CA 0.590 56.991 56.400 0.002 0.000 0.800 196 E CB -0.110 29.591 29.700 0.002 0.000 0.746 196 E HN 0.039 nan 8.360 nan 0.000 0.452 197 L N 1.587 122.812 121.223 0.002 0.000 2.141 197 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 197 L C 2.130 179.002 176.870 0.003 0.000 1.094 197 L CA 1.763 56.605 54.840 0.003 0.000 0.763 197 L CB -0.182 41.879 42.059 0.002 0.000 0.908 197 L HN -0.104 nan 8.230 nan 0.000 0.437 198 K N -1.519 118.882 120.400 0.002 0.000 2.097 198 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 198 K C 1.853 178.454 176.600 0.003 0.000 1.050 198 K CA 1.690 57.979 56.287 0.002 0.000 0.938 198 K CB -0.094 32.407 32.500 0.002 0.000 0.718 198 K HN 0.362 nan 8.250 nan 0.000 0.442 199 T N 0.577 115.133 114.554 0.003 0.000 2.708 199 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 199 T C 1.823 176.525 174.700 0.004 0.000 1.037 199 T CA 1.515 63.617 62.100 0.003 0.000 1.146 199 T CB -0.110 68.760 68.868 0.003 0.000 0.865 199 T HN -0.005 nan 8.240 nan 0.000 0.435 200 V N 1.539 121.456 119.914 0.004 0.000 2.358 200 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 200 V C 2.773 178.870 176.094 0.006 0.000 1.047 200 V CA 1.861 64.164 62.300 0.005 0.000 1.035 200 V CB -1.252 30.574 31.823 0.005 0.000 0.658 200 V HN 0.508 nan 8.190 nan 0.000 0.452 201 T N 0.076 114.633 114.554 0.005 0.000 2.759 201 T HA -0.230 4.120 4.350 -0.001 0.000 0.269 201 T C 1.908 176.611 174.700 0.005 0.000 1.042 201 T CA 1.811 63.914 62.100 0.005 0.000 1.140 201 T CB -0.490 68.381 68.868 0.004 0.000 0.864 201 T HN 0.557 nan 8.240 nan 0.000 0.455 202 N N 0.816 119.518 118.700 0.004 0.000 2.166 202 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 202 N C 1.581 177.094 175.510 0.005 0.000 1.019 202 N CA 0.989 54.042 53.050 0.004 0.000 0.856 202 N CB -0.059 38.430 38.487 0.003 0.000 0.993 202 N HN 0.272 nan 8.380 nan 0.000 0.426 203 N N 1.379 120.083 118.700 0.006 0.000 2.142 203 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 203 N C 1.790 177.306 175.510 0.011 0.000 1.023 203 N CA 0.413 53.468 53.050 0.008 0.000 0.852 203 N CB -0.615 37.878 38.487 0.009 0.000 0.998 203 N HN 0.236 nan 8.380 nan 0.000 0.424 204 L N 1.937 123.167 121.223 0.011 0.000 2.012 204 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 204 L C 1.861 178.739 176.870 0.013 0.000 1.073 204 L CA 1.792 56.640 54.840 0.013 0.000 0.748 204 L CB -0.496 41.569 42.059 0.011 0.000 0.891 204 L HN 0.046 nan 8.230 nan 0.000 0.431 205 K N -1.132 119.274 120.400 0.010 0.000 2.103 205 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 205 K C 2.095 178.700 176.600 0.008 0.000 1.048 205 K CA 1.589 57.881 56.287 0.008 0.000 0.930 205 K CB -0.290 32.213 32.500 0.005 0.000 0.716 205 K HN 0.314 nan 8.250 nan 0.000 0.444 206 S N 1.421 117.126 115.700 0.008 0.000 2.368 206 S HA -0.074 4.395 4.470 -0.001 0.000 0.225 206 S C 1.918 176.525 174.600 0.012 0.000 1.030 206 S CA 0.974 59.177 58.200 0.005 0.000 0.999 206 S CB -0.155 63.047 63.200 0.004 0.000 0.844 206 S HN 0.202 nan 8.310 nan 0.000 0.459 207 L N 1.109 122.345 121.223 0.021 0.000 2.093 207 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 207 L C 2.467 179.363 176.870 0.043 0.000 1.085 207 L CA 1.147 56.009 54.840 0.037 0.000 0.755 207 L CB -0.421 41.662 42.059 0.040 0.000 0.904 207 L HN 0.353 nan 8.230 nan 0.000 0.435 208 E N -0.113 120.105 120.200 0.031 0.000 2.110 208 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 208 E C 2.250 178.867 176.600 0.028 0.000 0.988 208 E CA 1.091 57.510 56.400 0.032 0.000 0.804 208 E CB -0.124 29.588 29.700 0.021 0.000 0.745 208 E HN 0.505 nan 8.360 nan 0.000 0.458 209 A N 1.175 124.004 122.820 0.015 0.000 1.930 209 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 209 A C 2.122 179.702 177.584 -0.007 0.000 1.175 209 A CA 1.500 53.538 52.037 0.002 0.000 0.627 209 A CB -0.441 18.554 19.000 -0.008 0.000 0.815 209 A HN 0.225 nan 8.150 nan 0.000 0.443 210 Q N -0.451 119.346 119.800 -0.004 0.000 2.079 210 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 210 Q C 2.136 178.158 176.000 0.037 0.000 0.974 210 Q CA 1.488 57.266 55.803 -0.041 0.000 0.840 210 Q CB -0.339 28.389 28.738 -0.016 0.000 0.898 210 Q HN 0.587 nan 8.270 nan 0.000 0.430 211 A N 0.613 123.511 122.820 0.130 0.000 1.933 211 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 211 A C 1.863 179.533 177.584 0.143 0.000 1.175 211 A CA 1.740 53.898 52.037 0.201 0.000 0.628 211 A CB -0.578 18.496 19.000 0.124 0.000 0.814 211 A HN 0.494 nan 8.150 nan 0.000 0.444 212 E N 0.420 120.662 120.200 0.070 0.000 2.106 212 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 212 E C 1.886 178.507 176.600 0.034 0.000 0.984 212 E CA 1.679 58.106 56.400 0.045 0.000 0.806 212 E CB -0.223 29.489 29.700 0.019 0.000 0.750 212 E HN 0.620 nan 8.360 nan 0.000 0.458 213 K N -0.906 119.494 120.400 -0.001 0.000 2.025 213 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 213 K C 2.151 178.753 176.600 0.004 0.000 1.049 213 K CA 1.313 57.572 56.287 -0.047 0.000 0.933 213 K CB -0.355 32.062 32.500 -0.139 0.000 0.714 213 K HN 0.162 nan 8.250 nan 0.000 0.438 214 Y N 1.226 121.533 120.300 0.012 0.000 2.128 214 Y HA -0.260 4.289 4.550 -0.001 0.000 0.284 214 Y C 2.916 178.832 175.900 0.028 0.000 1.154 214 Y CA 1.351 59.468 58.100 0.029 0.000 1.149 214 Y CB -0.805 37.676 38.460 0.035 0.000 0.976 214 Y HN 0.064 nan 8.280 nan 0.000 0.505 215 S N -0.490 115.327 115.700 0.194 0.000 2.370 215 S HA -0.262 4.207 4.470 -0.001 0.000 0.226 215 S C 1.940 176.582 174.600 0.069 0.000 1.033 215 S CA 1.789 60.055 58.200 0.109 0.000 1.011 215 S CB -0.213 63.032 63.200 0.076 0.000 0.852 215 S HN 0.596 nan 8.310 nan 0.000 0.457 216 Q N 0.009 119.834 119.800 0.042 0.000 2.123 216 Q HA 0.016 4.355 4.340 -0.001 0.000 0.199 216 Q C 2.289 178.274 176.000 -0.026 0.000 0.966 216 Q CA 1.119 56.924 55.803 0.004 0.000 0.845 216 Q CB -0.065 28.665 28.738 -0.015 0.000 0.907 216 Q HN 0.509 nan 8.270 nan 0.000 0.439 217 K N 0.660 121.044 120.400 -0.027 0.000 2.148 217 K HA -0.178 4.142 4.320 -0.001 0.000 0.204 217 K C 1.922 178.454 176.600 -0.113 0.000 1.050 217 K CA 1.076 57.275 56.287 -0.147 0.000 0.942 217 K CB 0.036 32.468 32.500 -0.113 0.000 0.724 217 K HN 0.206 nan 8.250 nan 0.000 0.446 218 E N 1.261 121.526 120.200 0.107 0.000 2.110 218 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 218 E C 1.171 177.851 176.600 0.134 0.000 0.988 218 E CA 1.394 57.924 56.400 0.217 0.000 0.804 218 E CB 0.169 29.968 29.700 0.165 0.000 0.745 218 E HN 0.172 nan 8.360 nan 0.000 0.458 219 D N 0.450 120.883 120.400 0.055 0.000 2.144 219 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 219 D C 1.739 178.049 176.300 0.016 0.000 0.978 219 D CA 0.899 54.920 54.000 0.035 0.000 0.833 219 D CB -0.043 40.767 40.800 0.016 0.000 0.961 219 D HN 0.194 nan 8.370 nan 0.000 0.470 220 K N -0.109 120.261 120.400 -0.051 0.000 2.026 220 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 220 K C 2.214 178.798 176.600 -0.026 0.000 1.048 220 K CA 0.946 57.178 56.287 -0.092 0.000 0.929 220 K CB -0.263 32.106 32.500 -0.218 0.000 0.713 220 K HN 0.175 nan 8.250 nan 0.000 0.439 221 Y N 1.976 122.288 120.300 0.020 0.000 2.165 221 Y HA -0.198 4.352 4.550 -0.001 0.000 0.286 221 Y C 2.315 178.223 175.900 0.013 0.000 1.155 221 Y CA 1.092 59.203 58.100 0.018 0.000 1.164 221 Y CB -0.349 38.124 38.460 0.022 0.000 0.978 221 Y HN 0.118 nan 8.280 nan 0.000 0.513 222 E N -0.137 120.170 120.200 0.177 0.000 2.077 222 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 222 E C 2.070 178.712 176.600 0.070 0.000 0.989 222 E CA 1.318 57.778 56.400 0.100 0.000 0.800 222 E CB -0.173 29.571 29.700 0.073 0.000 0.746 222 E HN 0.420 nan 8.360 nan 0.000 0.452 223 E N 1.283 121.517 120.200 0.057 0.000 2.031 223 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 223 E C 1.914 178.539 176.600 0.042 0.000 0.994 223 E CA 1.390 57.812 56.400 0.037 0.000 0.800 223 E CB -0.163 29.549 29.700 0.019 0.000 0.752 223 E HN 0.044 nan 8.360 nan 0.000 0.447 224 E N 0.170 120.404 120.200 0.056 0.000 2.160 224 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 224 E C 1.960 178.596 176.600 0.060 0.000 0.991 224 E CA 1.104 57.539 56.400 0.059 0.000 0.810 224 E CB -0.342 29.407 29.700 0.082 0.000 0.742 224 E HN 0.421 nan 8.360 nan 0.000 0.466 225 I N 0.226 120.838 120.570 0.070 0.000 2.252 225 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 225 I C 2.567 178.705 176.117 0.035 0.000 1.102 225 I CA 1.113 62.443 61.300 0.050 0.000 1.385 225 I CB -0.302 37.727 38.000 0.048 0.000 1.064 225 I HN 0.124 nan 8.210 nan 0.000 0.414 226 K N 1.094 121.515 120.400 0.034 0.000 2.026 226 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 226 K C 2.108 178.720 176.600 0.021 0.000 1.048 226 K CA 1.560 57.861 56.287 0.025 0.000 0.929 226 K CB -0.045 32.469 32.500 0.023 0.000 0.713 226 K HN 0.105 nan 8.250 nan 0.000 0.439 227 V N 1.943 121.870 119.914 0.022 0.000 2.392 227 V HA -0.252 3.868 4.120 -0.001 0.000 0.249 227 V C 2.349 178.454 176.094 0.018 0.000 1.059 227 V CA 1.491 63.802 62.300 0.018 0.000 1.051 227 V CB -0.310 31.524 31.823 0.018 0.000 0.658 227 V HN 0.329 nan 8.190 nan 0.000 0.455 228 L N -0.759 120.477 121.223 0.022 0.000 2.072 228 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 228 L C 2.641 179.521 176.870 0.017 0.000 1.079 228 L CA 1.465 56.317 54.840 0.020 0.000 0.752 228 L CB -0.517 41.556 42.059 0.024 0.000 0.906 228 L HN 0.282 nan 8.230 nan 0.000 0.436 229 S N -0.352 115.358 115.700 0.018 0.000 2.368 229 S HA -0.189 4.281 4.470 -0.001 0.000 0.225 229 S C 1.513 176.121 174.600 0.015 0.000 1.030 229 S CA 1.321 59.530 58.200 0.016 0.000 0.999 229 S CB -0.244 62.965 63.200 0.016 0.000 0.844 229 S HN 0.434 nan 8.310 nan 0.000 0.459 230 D N 1.064 121.472 120.400 0.014 0.000 2.144 230 D HA -0.043 4.596 4.640 -0.001 0.000 0.200 230 D C 1.878 178.185 176.300 0.011 0.000 0.978 230 D CA 0.969 54.977 54.000 0.012 0.000 0.833 230 D CB -0.110 40.696 40.800 0.010 0.000 0.961 230 D HN 0.396 nan 8.370 nan 0.000 0.470 231 K N 0.136 120.542 120.400 0.011 0.000 2.103 231 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 231 K C 2.047 178.654 176.600 0.012 0.000 1.052 231 K CA 0.173 56.466 56.287 0.010 0.000 0.945 231 K CB -0.024 32.482 32.500 0.010 0.000 0.722 231 K HN 0.009 nan 8.250 nan 0.000 0.443 232 L N 1.962 123.193 121.223 0.014 0.000 2.046 232 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 232 L C 2.147 179.028 176.870 0.019 0.000 1.077 232 L CA 1.868 56.717 54.840 0.016 0.000 0.747 232 L CB -0.334 41.734 42.059 0.015 0.000 0.896 232 L HN -0.071 nan 8.230 nan 0.000 0.432 233 K N -0.349 120.063 120.400 0.019 0.000 2.097 233 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 233 K C 2.172 178.790 176.600 0.030 0.000 1.049 233 K CA 1.688 57.990 56.287 0.025 0.000 0.933 233 K CB -0.180 32.334 32.500 0.023 0.000 0.717 233 K HN 0.525 nan 8.250 nan 0.000 0.442 234 E N -0.551 119.662 120.200 0.020 0.000 2.047 234 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 234 E C 1.777 178.389 176.600 0.019 0.000 0.987 234 E CA 1.075 57.484 56.400 0.014 0.000 0.799 234 E CB -0.145 29.556 29.700 0.002 0.000 0.752 234 E HN 0.412 nan 8.360 nan 0.000 0.449 235 A N 1.088 123.919 122.820 0.019 0.000 1.902 235 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 235 A C 1.920 179.526 177.584 0.036 0.000 1.181 235 A CA 1.659 53.709 52.037 0.022 0.000 0.623 235 A CB -0.520 18.490 19.000 0.018 0.000 0.818 235 A HN 0.315 nan 8.150 nan 0.000 0.443 236 E N -0.795 119.428 120.200 0.038 0.000 2.077 236 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 236 E C 2.076 178.722 176.600 0.077 0.000 0.989 236 E CA 1.611 58.038 56.400 0.046 0.000 0.800 236 E CB -0.349 29.373 29.700 0.037 0.000 0.746 236 E HN 0.599 nan 8.360 nan 0.000 0.452 237 T N 0.871 115.481 114.554 0.094 0.000 2.708 237 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 237 T C 1.838 176.678 174.700 0.234 0.000 1.037 237 T CA 1.125 63.331 62.100 0.176 0.000 1.146 237 T CB -0.151 68.806 68.868 0.148 0.000 0.865 237 T HN 0.107 nan 8.240 nan 0.000 0.435 238 R N 0.872 121.438 120.500 0.110 0.000 2.091 238 R HA -0.002 4.337 4.340 -0.001 0.000 0.238 238 R C 2.801 179.179 176.300 0.129 0.000 1.136 238 R CA 1.303 57.455 56.100 0.087 0.000 0.959 238 R CB -0.477 29.835 30.300 0.022 0.000 0.856 238 R HN 0.372 nan 8.270 nan 0.000 0.437 239 A N 1.298 124.176 122.820 0.096 0.000 1.858 239 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 239 A C 1.930 179.568 177.584 0.091 0.000 1.190 239 A CA 1.564 53.646 52.037 0.076 0.000 0.617 239 A CB -0.463 18.567 19.000 0.049 0.000 0.827 239 A HN 0.316 nan 8.150 nan 0.000 0.443 240 E N -1.149 119.109 120.200 0.097 0.000 2.070 240 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 240 E C 1.687 178.310 176.600 0.038 0.000 1.004 240 E CA 1.612 58.041 56.400 0.049 0.000 0.805 240 E CB -0.340 29.377 29.700 0.027 0.000 0.744 240 E HN 0.662 nan 8.360 nan 0.000 0.451 241 F N 0.628 120.578 119.950 0.001 0.000 2.075 241 F HA -0.194 4.332 4.527 -0.001 0.000 0.297 241 F C 2.450 178.251 175.800 0.001 0.000 1.113 241 F CA 1.307 59.307 58.000 0.001 0.000 1.218 241 F CB -0.673 38.328 39.000 0.001 0.000 0.984 241 F HN 0.008 nan 8.300 nan 0.000 0.472 242 A N -0.167 122.776 122.820 0.204 0.000 1.908 242 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 242 A C 2.068 179.689 177.584 0.062 0.000 1.181 242 A CA 1.968 54.071 52.037 0.110 0.000 0.627 242 A CB -0.837 18.211 19.000 0.079 0.000 0.818 242 A HN 0.496 nan 8.150 nan 0.000 0.445 243 E N -0.608 119.619 120.200 0.046 0.000 2.150 243 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 243 E C 2.241 178.841 176.600 0.000 0.000 0.985 243 E CA 0.821 57.231 56.400 0.018 0.000 0.814 243 E CB -0.169 29.537 29.700 0.010 0.000 0.752 243 E HN 0.539 nan 8.360 nan 0.000 0.466 244 R N 0.389 120.880 120.500 -0.015 0.000 2.115 244 R HA -0.022 4.317 4.340 -0.001 0.000 0.230 244 R C 2.444 178.737 176.300 -0.011 0.000 1.111 244 R CA 0.988 57.065 56.100 -0.039 0.000 0.976 244 R CB -0.051 30.187 30.300 -0.104 0.000 0.870 244 R HN 0.022 nan 8.270 nan 0.000 0.445 245 S N 0.473 116.183 115.700 0.017 0.000 2.357 245 S HA -0.077 4.393 4.470 -0.001 0.000 0.221 245 S C 2.139 176.750 174.600 0.018 0.000 1.031 245 S CA 0.997 59.213 58.200 0.027 0.000 0.982 245 S CB -0.134 63.097 63.200 0.051 0.000 0.853 245 S HN 0.047 nan 8.310 nan 0.000 0.458 246 V N 2.104 122.028 119.914 0.018 0.000 2.324 246 V HA -0.234 3.886 4.120 -0.001 0.000 0.250 246 V C 2.514 178.611 176.094 0.005 0.000 1.060 246 V CA 2.209 64.516 62.300 0.012 0.000 1.042 246 V CB -1.397 30.433 31.823 0.012 0.000 0.650 246 V HN 0.523 nan 8.190 nan 0.000 0.450 247 T N -0.488 114.066 114.554 0.001 0.000 2.746 247 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 247 T C 1.916 176.615 174.700 -0.002 0.000 1.039 247 T CA 1.519 63.617 62.100 -0.004 0.000 1.142 247 T CB -0.208 68.653 68.868 -0.010 0.000 0.866 247 T HN 0.509 nan 8.240 nan 0.000 0.444 248 K N 0.727 121.126 120.400 -0.001 0.000 2.097 248 K HA 0.072 4.392 4.320 -0.001 0.000 0.205 248 K C 2.235 178.838 176.600 0.004 0.000 1.050 248 K CA 0.933 57.220 56.287 0.001 0.000 0.938 248 K CB -0.312 32.190 32.500 0.003 0.000 0.718 248 K HN 0.288 nan 8.250 nan 0.000 0.442 249 L N 1.006 122.233 121.223 0.007 0.000 2.093 249 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 249 L C 2.182 179.055 176.870 0.006 0.000 1.085 249 L CA 1.220 56.064 54.840 0.008 0.000 0.755 249 L CB -0.314 41.751 42.059 0.010 0.000 0.904 249 L HN 0.203 nan 8.230 nan 0.000 0.435 250 E N 0.079 120.281 120.200 0.004 0.000 2.106 250 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 250 E C 2.029 178.630 176.600 0.001 0.000 0.984 250 E CA 0.910 57.312 56.400 0.002 0.000 0.806 250 E CB 0.049 29.749 29.700 0.000 0.000 0.750 250 E HN 0.153 nan 8.360 nan 0.000 0.458 251 K N 0.904 121.304 120.400 0.001 0.000 2.097 251 K HA -0.027 4.293 4.320 -0.001 0.000 0.205 251 K C 2.018 178.620 176.600 0.003 0.000 1.050 251 K CA 1.254 57.541 56.287 0.000 0.000 0.938 251 K CB -0.180 32.320 32.500 -0.001 0.000 0.718 251 K HN -0.108 nan 8.250 nan 0.000 0.442 252 S N 0.419 116.122 115.700 0.004 0.000 2.383 252 S HA -0.025 4.444 4.470 -0.001 0.000 0.227 252 S C 1.861 176.465 174.600 0.007 0.000 1.026 252 S CA 1.268 59.472 58.200 0.006 0.000 0.981 252 S CB -0.271 62.933 63.200 0.007 0.000 0.818 252 S HN 0.272 nan 8.310 nan 0.000 0.472 253 I N 1.412 121.985 120.570 0.006 0.000 2.252 253 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 253 I C 2.358 178.479 176.117 0.007 0.000 1.102 253 I CA 1.401 62.706 61.300 0.007 0.000 1.385 253 I CB -0.375 37.628 38.000 0.005 0.000 1.064 253 I HN 0.256 nan 8.210 nan 0.000 0.414 254 D N 0.992 121.395 120.400 0.004 0.000 2.123 254 D HA -0.243 4.396 4.640 -0.001 0.000 0.196 254 D C 1.709 178.014 176.300 0.007 0.000 0.992 254 D CA 1.538 55.539 54.000 0.002 0.000 0.833 254 D CB 0.109 40.907 40.800 -0.002 0.000 0.954 254 D HN 0.209 nan 8.370 nan 0.000 0.455 255 D N -0.375 120.031 120.400 0.010 0.000 2.144 255 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 255 D C 2.222 178.535 176.300 0.021 0.000 0.978 255 D CA 0.453 54.462 54.000 0.015 0.000 0.833 255 D CB -0.206 40.601 40.800 0.012 0.000 0.961 255 D HN 0.321 nan 8.370 nan 0.000 0.470 256 L N 0.845 122.080 121.223 0.019 0.000 2.093 256 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 256 L C 2.318 179.208 176.870 0.033 0.000 1.085 256 L CA 1.040 55.893 54.840 0.022 0.000 0.755 256 L CB -0.234 41.835 42.059 0.016 0.000 0.904 256 L HN 0.005 nan 8.230 nan 0.000 0.435 257 E N -0.069 120.149 120.200 0.031 0.000 2.110 257 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 257 E C 1.646 178.289 176.600 0.071 0.000 0.988 257 E CA 1.268 57.693 56.400 0.042 0.000 0.804 257 E CB -0.035 29.678 29.700 0.022 0.000 0.745 257 E HN 0.484 nan 8.360 nan 0.000 0.458 258 D N 0.544 120.978 120.400 0.058 0.000 2.117 258 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 258 D C 1.841 178.208 176.300 0.111 0.000 0.982 258 D CA 0.935 54.986 54.000 0.085 0.000 0.828 258 D CB -0.209 40.620 40.800 0.050 0.000 0.967 258 D HN 0.252 nan 8.370 nan 0.000 0.464 259 E N 0.162 120.404 120.200 0.070 0.000 2.077 259 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 259 E C 2.088 178.723 176.600 0.059 0.000 0.989 259 E CA 0.623 57.056 56.400 0.056 0.000 0.800 259 E CB -0.108 29.613 29.700 0.035 0.000 0.746 259 E HN 0.079 nan 8.360 nan 0.000 0.452 260 L N 0.214 121.477 121.223 0.066 0.000 2.017 260 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 260 L C 2.247 179.158 176.870 0.069 0.000 1.073 260 L CA 1.927 56.799 54.840 0.054 0.000 0.745 260 L CB -0.931 41.161 42.059 0.055 0.000 0.894 260 L HN 0.296 nan 8.230 nan 0.000 0.432 261 Y N 0.302 120.607 120.300 0.008 0.000 2.128 261 Y HA -0.255 4.294 4.550 -0.001 0.000 0.284 261 Y C 2.387 178.298 175.900 0.019 0.000 1.154 261 Y CA 1.984 60.092 58.100 0.013 0.000 1.149 261 Y CB -0.633 37.833 38.460 0.010 0.000 0.976 261 Y HN 0.257 nan 8.280 nan 0.000 0.505 262 A N -0.354 122.491 122.820 0.043 0.000 1.972 262 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 262 A C 2.109 179.656 177.584 -0.060 0.000 1.169 262 A CA 1.769 53.791 52.037 -0.025 0.000 0.635 262 A CB -0.758 18.276 19.000 0.056 0.000 0.810 262 A HN 0.573 nan 8.150 nan 0.000 0.446 263 Q N 0.258 120.038 119.800 -0.034 0.000 2.119 263 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 263 Q C 1.873 177.856 176.000 -0.027 0.000 0.972 263 Q CA 2.015 57.806 55.803 -0.019 0.000 0.847 263 Q CB -0.267 28.465 28.738 -0.010 0.000 0.903 263 Q HN 0.673 nan 8.270 nan 0.000 0.433 264 K N -0.328 120.021 120.400 -0.085 0.000 2.097 264 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 264 K C 2.011 178.558 176.600 -0.087 0.000 1.049 264 K CA 1.221 57.460 56.287 -0.079 0.000 0.933 264 K CB -0.131 32.282 32.500 -0.145 0.000 0.717 264 K HN 0.254 nan 8.250 nan 0.000 0.442 265 L N 0.983 122.083 121.223 -0.206 0.000 2.093 265 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 265 L C 2.589 179.421 176.870 -0.064 0.000 1.085 265 L CA 1.081 55.821 54.840 -0.168 0.000 0.755 265 L CB -0.339 41.590 42.059 -0.217 0.000 0.904 265 L HN 0.175 nan 8.230 nan 0.000 0.435 266 K N -0.322 120.059 120.400 -0.031 0.000 2.057 266 K HA -0.260 4.059 4.320 -0.001 0.000 0.207 266 K C 2.290 178.910 176.600 0.034 0.000 1.049 266 K CA 1.659 57.948 56.287 0.004 0.000 0.931 266 K CB -0.208 32.304 32.500 0.020 0.000 0.714 266 K HN 0.122 nan 8.250 nan 0.000 0.440 267 Y N 1.710 121.975 120.300 -0.058 0.000 2.200 267 Y HA -0.211 4.338 4.550 -0.001 0.000 0.290 267 Y C 2.268 178.142 175.900 -0.044 0.000 1.137 267 Y CA 1.929 60.002 58.100 -0.045 0.000 1.163 267 Y CB -0.098 38.335 38.460 -0.045 0.000 0.988 267 Y HN -0.009 nan 8.280 nan 0.000 0.518 268 K N -0.009 120.358 120.400 -0.055 0.000 2.026 268 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 268 K C 2.256 178.765 176.600 -0.153 0.000 1.048 268 K CA 1.340 57.554 56.287 -0.123 0.000 0.929 268 K CB -0.437 32.034 32.500 -0.048 0.000 0.713 268 K HN 0.342 nan 8.250 nan 0.000 0.439 269 A N 1.487 124.245 122.820 -0.104 0.000 1.908 269 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 269 A C 2.155 179.671 177.584 -0.113 0.000 1.181 269 A CA 1.650 53.634 52.037 -0.088 0.000 0.627 269 A CB -0.618 18.349 19.000 -0.056 0.000 0.818 269 A HN 0.533 nan 8.150 nan 0.000 0.445 270 I N -0.572 119.913 120.570 -0.141 0.000 2.546 270 I HA -0.161 4.008 4.170 -0.001 0.000 0.255 270 I C 2.200 178.191 176.117 -0.210 0.000 1.163 270 I CA 1.371 62.584 61.300 -0.145 0.000 1.457 270 I CB 0.020 37.953 38.000 -0.112 0.000 1.092 270 I HN 0.249 nan 8.210 nan 0.000 0.434 271 S N 0.521 116.017 115.700 -0.340 0.000 2.383 271 S HA -0.177 4.292 4.470 -0.001 0.000 0.227 271 S C 1.744 176.237 174.600 -0.179 0.000 1.026 271 S CA 1.257 59.255 58.200 -0.336 0.000 0.981 271 S CB -0.230 62.695 63.200 -0.458 0.000 0.818 271 S HN 0.532 nan 8.310 nan 0.000 0.472 272 E N 0.920 121.034 120.200 -0.144 0.000 2.106 272 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 272 E C 2.084 178.640 176.600 -0.072 0.000 0.984 272 E CA 0.827 57.173 56.400 -0.090 0.000 0.806 272 E CB -0.080 29.577 29.700 -0.072 0.000 0.750 272 E HN 0.573 nan 8.360 nan 0.000 0.458 273 E N 0.356 120.511 120.200 -0.076 0.000 2.106 273 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 273 E C 1.991 178.559 176.600 -0.054 0.000 0.984 273 E CA 0.874 57.241 56.400 -0.056 0.000 0.806 273 E CB -0.062 29.607 29.700 -0.052 0.000 0.750 273 E HN 0.110 nan 8.360 nan 0.000 0.458 274 M N 1.289 120.846 119.600 -0.072 0.000 2.159 274 M HA -0.154 4.326 4.480 -0.001 0.000 0.263 274 M C 1.947 178.217 176.300 -0.049 0.000 1.063 274 M CA 1.542 56.805 55.300 -0.061 0.000 1.110 274 M CB 0.051 32.603 32.600 -0.080 0.000 1.374 274 M HN -0.218 nan 8.290 nan 0.000 0.411 275 K N 0.019 120.386 120.400 -0.055 0.000 2.002 275 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 275 K C 1.954 178.535 176.600 -0.031 0.000 1.048 275 K CA 1.956 58.218 56.287 -0.041 0.000 0.930 275 K CB -0.388 32.086 32.500 -0.044 0.000 0.714 275 K HN 0.586 nan 8.250 nan 0.000 0.438 276 Q N -0.410 119.371 119.800 -0.031 0.000 2.124 276 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 276 Q C 1.969 177.958 176.000 -0.019 0.000 0.977 276 Q CA 1.348 57.137 55.803 -0.023 0.000 0.850 276 Q CB -0.170 28.554 28.738 -0.023 0.000 0.901 276 Q HN 0.199 nan 8.270 nan 0.000 0.429 277 L N 1.160 122.370 121.223 -0.022 0.000 2.056 277 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 277 L C 1.807 178.668 176.870 -0.014 0.000 1.078 277 L CA 1.747 56.577 54.840 -0.017 0.000 0.749 277 L CB -0.217 41.831 42.059 -0.019 0.000 0.901 277 L HN 0.133 nan 8.230 nan 0.000 0.433 278 E N -0.624 119.566 120.200 -0.017 0.000 2.077 278 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 278 E C 1.681 178.274 176.600 -0.011 0.000 0.989 278 E CA 1.328 57.720 56.400 -0.014 0.000 0.800 278 E CB -0.156 29.534 29.700 -0.016 0.000 0.746 278 E HN 0.526 nan 8.360 nan 0.000 0.452 279 D N 0.608 121.000 120.400 -0.012 0.000 2.178 279 D HA -0.155 4.485 4.640 -0.001 0.000 0.201 279 D C 1.777 178.074 176.300 -0.005 0.000 0.980 279 D CA 0.949 54.944 54.000 -0.009 0.000 0.842 279 D CB -0.123 40.671 40.800 -0.010 0.000 0.948 279 D HN 0.112 nan 8.370 nan 0.000 0.472 280 K N 0.866 121.263 120.400 -0.006 0.000 2.025 280 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 280 K C 1.939 178.539 176.600 0.001 0.000 1.049 280 K CA 0.809 57.095 56.287 -0.002 0.000 0.933 280 K CB -0.027 32.471 32.500 -0.003 0.000 0.714 280 K HN -0.085 nan 8.250 nan 0.000 0.438 281 V N 1.999 121.912 119.914 -0.001 0.000 2.343 281 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 281 V C 2.417 178.511 176.094 0.001 0.000 1.051 281 V CA 2.131 64.431 62.300 0.000 0.000 1.036 281 V CB -0.497 31.325 31.823 -0.002 0.000 0.654 281 V HN 0.479 nan 8.190 nan 0.000 0.451 282 E N -0.069 120.130 120.200 -0.003 0.000 2.051 282 E HA -0.289 4.060 4.350 -0.001 0.000 0.192 282 E C 2.328 178.929 176.600 0.002 0.000 0.991 282 E CA 1.637 58.033 56.400 -0.005 0.000 0.799 282 E CB -0.083 29.611 29.700 -0.009 0.000 0.748 282 E HN 0.729 nan 8.360 nan 0.000 0.449 283 E N 0.419 120.623 120.200 0.008 0.000 2.077 283 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 283 E C 2.323 178.941 176.600 0.029 0.000 0.989 283 E CA 0.799 57.210 56.400 0.019 0.000 0.800 283 E CB -0.078 29.631 29.700 0.016 0.000 0.746 283 E HN 0.300 nan 8.360 nan 0.000 0.452 284 L N 0.621 121.857 121.223 0.022 0.000 2.083 284 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 284 L C 2.638 179.527 176.870 0.031 0.000 1.083 284 L CA 0.716 55.572 54.840 0.026 0.000 0.752 284 L CB -0.274 41.796 42.059 0.017 0.000 0.899 284 L HN 0.247 nan 8.230 nan 0.000 0.433 285 L N -1.255 119.981 121.223 0.021 0.000 2.093 285 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 285 L C 2.816 179.702 176.870 0.027 0.000 1.085 285 L CA 1.121 55.974 54.840 0.022 0.000 0.755 285 L CB -0.399 41.663 42.059 0.005 0.000 0.904 285 L HN 0.230 nan 8.230 nan 0.000 0.435 286 S N -0.139 115.571 115.700 0.016 0.000 2.368 286 S HA -0.187 4.283 4.470 -0.001 0.000 0.224 286 S C 2.019 176.686 174.600 0.110 0.000 1.029 286 S CA 1.273 59.480 58.200 0.011 0.000 0.988 286 S CB 0.031 63.263 63.200 0.053 0.000 0.838 286 S HN 0.288 nan 8.310 nan 0.000 0.462 287 K N 0.803 121.278 120.400 0.124 0.000 2.032 287 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 287 K C 2.167 178.839 176.600 0.119 0.000 1.048 287 K CA 1.716 58.090 56.287 0.145 0.000 0.927 287 K CB -0.349 32.204 32.500 0.088 0.000 0.712 287 K HN 0.429 nan 8.250 nan 0.000 0.441 288 N N 0.200 118.947 118.700 0.077 0.000 2.069 288 N HA -0.241 4.499 4.740 -0.001 0.000 0.191 288 N C 1.750 177.288 175.510 0.046 0.000 1.031 288 N CA 1.369 54.451 53.050 0.052 0.000 0.852 288 N CB -0.240 38.271 38.487 0.039 0.000 1.018 288 N HN 0.234 nan 8.380 nan 0.000 0.423 289 Y N 0.381 120.620 120.300 -0.103 0.000 2.097 289 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 289 Y C 2.325 178.121 175.900 -0.173 0.000 1.152 289 Y CA 2.141 60.132 58.100 -0.181 0.000 1.136 289 Y CB -0.400 37.871 38.460 -0.315 0.000 0.975 289 Y HN 0.338 nan 8.280 nan 0.000 0.498 290 H N -0.327 118.880 119.070 0.228 0.000 2.423 290 H HA -0.097 4.458 4.556 -0.001 0.000 0.297 290 H C 2.385 177.726 175.328 0.022 0.000 1.075 290 H CA 1.676 57.800 56.048 0.128 0.000 1.342 290 H CB -0.385 29.457 29.762 0.132 0.000 1.395 290 H HN 0.409 nan 8.280 nan 0.000 0.530 291 L N 0.687 121.981 121.223 0.119 0.000 2.056 291 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 291 L C 2.548 179.415 176.870 -0.005 0.000 1.078 291 L CA 1.020 55.891 54.840 0.052 0.000 0.749 291 L CB -0.200 41.883 42.059 0.040 0.000 0.901 291 L HN 0.188 nan 8.230 nan 0.000 0.433 292 E N 0.313 120.482 120.200 -0.052 0.000 2.085 292 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 292 E C 1.803 178.335 176.600 -0.114 0.000 0.994 292 E CA 1.564 57.906 56.400 -0.097 0.000 0.801 292 E CB -0.391 29.215 29.700 -0.157 0.000 0.743 292 E HN 0.601 nan 8.360 nan 0.000 0.453 293 N N 0.587 119.197 118.700 -0.150 0.000 2.331 293 N HA -0.148 4.591 4.740 -0.001 0.000 0.180 293 N C 1.761 177.249 175.510 -0.035 0.000 1.019 293 N CA 0.907 53.888 53.050 -0.116 0.000 0.881 293 N CB 0.020 38.427 38.487 -0.133 0.000 0.972 293 N HN 0.084 nan 8.380 nan 0.000 0.435 294 E N 0.586 120.783 120.200 -0.005 0.000 2.072 294 E HA -0.045 4.305 4.350 -0.001 0.000 0.190 294 E C 1.665 178.262 176.600 -0.006 0.000 0.982 294 E CA 0.701 57.105 56.400 0.008 0.000 0.803 294 E CB -0.171 29.544 29.700 0.024 0.000 0.755 294 E HN 0.040 nan 8.360 nan 0.000 0.453 295 V N 0.997 120.902 119.914 -0.014 0.000 2.343 295 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 295 V C 2.397 178.478 176.094 -0.021 0.000 1.051 295 V CA 1.853 64.143 62.300 -0.016 0.000 1.036 295 V CB -0.978 30.832 31.823 -0.021 0.000 0.654 295 V HN 0.470 nan 8.190 nan 0.000 0.451 296 A N -0.057 122.743 122.820 -0.032 0.000 1.902 296 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 296 A C 2.414 179.985 177.584 -0.021 0.000 1.181 296 A CA 2.118 54.136 52.037 -0.032 0.000 0.623 296 A CB -0.563 18.408 19.000 -0.048 0.000 0.818 296 A HN 0.506 nan 8.150 nan 0.000 0.443 297 R N -0.312 120.179 120.500 -0.016 0.000 2.070 297 R HA -0.069 4.270 4.340 -0.001 0.000 0.233 297 R C 2.044 178.340 176.300 -0.006 0.000 1.137 297 R CA 1.620 57.715 56.100 -0.008 0.000 0.945 297 R CB -0.465 29.834 30.300 -0.002 0.000 0.845 297 R HN 0.499 nan 8.270 nan 0.000 0.430 298 L N 0.967 122.186 121.223 -0.006 0.000 2.042 298 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 298 L C 2.455 179.321 176.870 -0.006 0.000 1.076 298 L CA 1.669 56.506 54.840 -0.005 0.000 0.749 298 L CB -0.382 41.675 42.059 -0.004 0.000 0.893 298 L HN 0.210 nan 8.230 nan 0.000 0.432 299 K N -0.103 120.292 120.400 -0.009 0.000 2.442 299 K HA -0.165 4.154 4.320 -0.001 0.000 0.198 299 K C 1.902 178.498 176.600 -0.008 0.000 1.044 299 K CA 0.954 57.236 56.287 -0.009 0.000 0.948 299 K CB 0.025 32.518 32.500 -0.012 0.000 0.762 299 K HN 0.349 nan 8.250 nan 0.000 0.472 300 K N 0.266 120.662 120.400 -0.007 0.000 2.284 300 K HA 0.109 4.428 4.320 -0.001 0.000 0.198 300 K C 0.879 177.476 176.600 -0.004 0.000 1.048 300 K CA -0.026 56.258 56.287 -0.006 0.000 0.987 300 K CB 0.145 32.642 32.500 -0.006 0.000 0.800 300 K HN 0.016 nan 8.250 nan 0.000 0.486 301 L N 0.000 121.221 121.223 -0.004 0.000 2.949 301 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 301 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 301 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502