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 2efs_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 1.710 122.109 120.400 -0.001 0.000 2.103 149 K HA -0.087 4.233 4.320 0.002 0.000 0.207 149 K C 1.375 177.975 176.600 0.000 0.000 1.048 149 K CA 2.393 58.680 56.287 -0.001 0.000 0.930 149 K CB 0.178 32.678 32.500 -0.001 0.000 0.716 149 K HN 0.612 nan 8.250 nan 0.000 0.444 150 Q N 0.015 119.815 119.800 0.001 0.000 2.030 150 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 150 Q C 2.147 178.149 176.000 0.002 0.000 0.986 150 Q CA 1.922 57.726 55.803 0.002 0.000 0.843 150 Q CB -0.269 28.470 28.738 0.002 0.000 0.904 150 Q HN 0.316 nan 8.270 nan 0.000 0.420 151 L N 0.674 121.898 121.223 0.001 0.000 2.079 151 L HA -0.217 4.124 4.340 0.002 0.000 0.210 151 L C 2.332 179.203 176.870 0.001 0.000 1.081 151 L CA 1.165 56.006 54.840 0.002 0.000 0.752 151 L CB -0.519 41.541 42.059 0.001 0.000 0.896 151 L HN 0.326 nan 8.230 nan 0.000 0.433 152 E N 0.480 120.680 120.200 -0.000 0.000 2.048 152 E HA -0.287 4.064 4.350 0.002 0.000 0.202 152 E C 1.719 178.319 176.600 -0.001 0.000 1.021 152 E CA 2.173 58.572 56.400 -0.002 0.000 0.825 152 E CB -0.196 29.502 29.700 -0.003 0.000 0.756 152 E HN 0.552 nan 8.360 nan 0.000 0.454 153 D N 0.225 120.626 120.400 0.001 0.000 2.149 153 D HA -0.155 4.486 4.640 0.002 0.000 0.198 153 D C 1.829 178.133 176.300 0.005 0.000 0.990 153 D CA 0.901 54.903 54.000 0.003 0.000 0.839 153 D CB 0.012 40.814 40.800 0.003 0.000 0.948 153 D HN -0.072 nan 8.370 nan 0.000 0.460 154 K N 0.608 121.011 120.400 0.005 0.000 2.025 154 K HA -0.053 4.268 4.320 0.002 0.000 0.207 154 K C 2.088 178.693 176.600 0.009 0.000 1.049 154 K CA 0.443 56.735 56.287 0.008 0.000 0.933 154 K CB -0.582 31.922 32.500 0.007 0.000 0.714 154 K HN 0.091 nan 8.250 nan 0.000 0.438 155 V N 1.557 121.474 119.914 0.005 0.000 2.287 155 V HA -0.241 3.880 4.120 0.002 0.000 0.248 155 V C 2.514 178.611 176.094 0.004 0.000 1.053 155 V CA 2.171 64.474 62.300 0.005 0.000 1.027 155 V CB -0.428 31.395 31.823 0.001 0.000 0.646 155 V HN 0.488 nan 8.190 nan 0.000 0.447 156 E N -0.033 120.168 120.200 0.001 0.000 2.097 156 E HA -0.321 4.030 4.350 0.002 0.000 0.196 156 E C 2.283 178.888 176.600 0.009 0.000 1.000 156 E CA 1.895 58.294 56.400 -0.002 0.000 0.804 156 E CB -0.186 29.512 29.700 -0.004 0.000 0.740 156 E HN 0.737 nan 8.360 nan 0.000 0.454 157 E N 0.417 120.627 120.200 0.016 0.000 2.051 157 E HA -0.206 4.145 4.350 0.002 0.000 0.192 157 E C 2.335 178.958 176.600 0.038 0.000 0.991 157 E CA 1.070 57.487 56.400 0.029 0.000 0.799 157 E CB -0.140 29.575 29.700 0.025 0.000 0.748 157 E HN 0.368 nan 8.360 nan 0.000 0.449 158 L N 0.665 121.906 121.223 0.029 0.000 2.093 158 L HA -0.158 4.183 4.340 0.002 0.000 0.208 158 L C 2.680 179.573 176.870 0.039 0.000 1.085 158 L CA 0.604 55.464 54.840 0.034 0.000 0.755 158 L CB -0.286 41.788 42.059 0.024 0.000 0.904 158 L HN 0.242 nan 8.230 nan 0.000 0.435 159 L N -1.106 120.133 121.223 0.026 0.000 2.056 159 L HA -0.207 4.134 4.340 0.002 0.000 0.207 159 L C 2.859 179.750 176.870 0.036 0.000 1.078 159 L CA 1.325 56.178 54.840 0.021 0.000 0.749 159 L CB -0.471 41.584 42.059 -0.006 0.000 0.901 159 L HN 0.254 nan 8.230 nan 0.000 0.433 160 S N -0.012 115.709 115.700 0.035 0.000 2.356 160 S HA -0.266 4.205 4.470 0.002 0.000 0.223 160 S C 2.099 176.796 174.600 0.162 0.000 1.032 160 S CA 1.742 59.980 58.200 0.062 0.000 1.005 160 S CB -0.094 63.157 63.200 0.085 0.000 0.867 160 S HN 0.303 nan 8.310 nan 0.000 0.449 161 K N 1.318 121.808 120.400 0.150 0.000 2.057 161 K HA -0.144 4.177 4.320 0.002 0.000 0.207 161 K C 2.305 178.985 176.600 0.133 0.000 1.049 161 K CA 1.609 57.996 56.287 0.166 0.000 0.931 161 K CB -0.450 32.110 32.500 0.099 0.000 0.714 161 K HN 0.554 nan 8.250 nan 0.000 0.440 162 N N -0.026 118.731 118.700 0.095 0.000 2.149 162 N HA -0.245 4.496 4.740 0.002 0.000 0.188 162 N C 1.906 177.464 175.510 0.081 0.000 1.019 162 N CA 1.342 54.436 53.050 0.073 0.000 0.857 162 N CB -0.234 38.287 38.487 0.057 0.000 0.997 162 N HN 0.295 nan 8.380 nan 0.000 0.426 163 Y N 1.879 122.134 120.300 -0.075 0.000 2.070 163 Y HA -0.209 4.342 4.550 0.002 0.000 0.280 163 Y C 2.538 178.350 175.900 -0.147 0.000 1.148 163 Y CA 1.984 59.993 58.100 -0.152 0.000 1.125 163 Y CB -0.951 37.347 38.460 -0.270 0.000 0.975 163 Y HN 0.220 nan 8.280 nan 0.000 0.492 164 H N -0.082 118.957 119.070 -0.053 0.000 2.421 164 H HA -0.141 4.416 4.556 0.002 0.000 0.298 164 H C 2.459 177.713 175.328 -0.123 0.000 1.087 164 H CA 1.814 57.767 56.048 -0.158 0.000 1.330 164 H CB -0.469 29.281 29.762 -0.021 0.000 1.388 164 H HN 0.401 nan 8.280 nan 0.000 0.526 165 L N 0.509 121.759 121.223 0.045 0.000 2.056 165 L HA -0.145 4.196 4.340 0.002 0.000 0.207 165 L C 2.504 179.357 176.870 -0.028 0.000 1.078 165 L CA 1.097 55.946 54.840 0.015 0.000 0.749 165 L CB -0.226 41.850 42.059 0.028 0.000 0.901 165 L HN 0.226 nan 8.230 nan 0.000 0.433 166 E N -0.126 120.041 120.200 -0.054 0.000 2.077 166 E HA -0.205 4.146 4.350 0.002 0.000 0.193 166 E C 1.912 178.453 176.600 -0.098 0.000 0.989 166 E CA 1.143 57.505 56.400 -0.064 0.000 0.800 166 E CB -0.018 29.650 29.700 -0.053 0.000 0.746 166 E HN 0.447 nan 8.360 nan 0.000 0.452 167 N N 0.794 119.386 118.700 -0.179 0.000 2.166 167 N HA -0.188 4.553 4.740 0.002 0.000 0.186 167 N C 1.769 177.227 175.510 -0.088 0.000 1.019 167 N CA 1.090 54.036 53.050 -0.173 0.000 0.856 167 N CB -0.200 38.118 38.487 -0.282 0.000 0.993 167 N HN 0.166 nan 8.380 nan 0.000 0.426 168 E N 0.860 121.023 120.200 -0.061 0.000 2.072 168 E HA -0.034 4.317 4.350 0.002 0.000 0.191 168 E C 1.820 178.404 176.600 -0.027 0.000 0.985 168 E CA 0.563 56.944 56.400 -0.032 0.000 0.801 168 E CB -0.160 29.531 29.700 -0.016 0.000 0.750 168 E HN 0.006 nan 8.360 nan 0.000 0.452 169 V N 0.899 120.796 119.914 -0.028 0.000 2.343 169 V HA -0.273 3.848 4.120 0.002 0.000 0.247 169 V C 2.381 178.461 176.094 -0.022 0.000 1.051 169 V CA 1.875 64.163 62.300 -0.020 0.000 1.036 169 V CB -0.933 30.880 31.823 -0.017 0.000 0.654 169 V HN 0.485 nan 8.190 nan 0.000 0.451 170 A N -0.018 122.784 122.820 -0.031 0.000 1.902 170 A HA -0.261 4.060 4.320 0.002 0.000 0.217 170 A C 2.414 179.984 177.584 -0.024 0.000 1.181 170 A CA 2.089 54.109 52.037 -0.028 0.000 0.623 170 A CB -0.564 18.414 19.000 -0.037 0.000 0.818 170 A HN 0.514 nan 8.150 nan 0.000 0.443 171 R N -0.318 120.166 120.500 -0.027 0.000 2.075 171 R HA -0.031 4.309 4.340 0.002 0.000 0.232 171 R C 1.912 178.203 176.300 -0.016 0.000 1.126 171 R CA 1.504 57.591 56.100 -0.021 0.000 0.963 171 R CB -0.394 29.891 30.300 -0.024 0.000 0.858 171 R HN 0.497 nan 8.270 nan 0.000 0.435 172 L N 0.682 121.896 121.223 -0.015 0.000 2.093 172 L HA -0.122 4.219 4.340 0.002 0.000 0.208 172 L C 2.469 179.333 176.870 -0.010 0.000 1.085 172 L CA 1.406 56.240 54.840 -0.011 0.000 0.755 172 L CB -0.281 41.772 42.059 -0.010 0.000 0.904 172 L HN 0.161 nan 8.230 nan 0.000 0.435 173 K N -0.273 120.121 120.400 -0.010 0.000 2.103 173 K HA -0.177 4.144 4.320 0.002 0.000 0.207 173 K C 2.244 178.840 176.600 -0.007 0.000 1.048 173 K CA 1.038 57.319 56.287 -0.008 0.000 0.930 173 K CB -0.010 32.485 32.500 -0.009 0.000 0.716 173 K HN 0.055 nan 8.250 nan 0.000 0.444 174 K N 0.962 121.357 120.400 -0.008 0.000 2.025 174 K HA -0.059 4.262 4.320 0.002 0.000 0.207 174 K C 2.070 178.667 176.600 -0.006 0.000 1.049 174 K CA 1.177 57.459 56.287 -0.007 0.000 0.933 174 K CB -0.221 32.274 32.500 -0.008 0.000 0.714 174 K HN 0.141 nan 8.250 nan 0.000 0.438 175 L N 0.692 121.911 121.223 -0.007 0.000 2.093 175 L HA -0.189 4.152 4.340 0.002 0.000 0.208 175 L C 2.445 179.312 176.870 -0.005 0.000 1.085 175 L CA 0.456 55.292 54.840 -0.006 0.000 0.755 175 L CB -0.406 41.649 42.059 -0.006 0.000 0.904 175 L HN 0.102 nan 8.230 nan 0.000 0.435 176 L N 0.131 121.351 121.223 -0.005 0.000 2.027 176 L HA -0.208 4.133 4.340 0.002 0.000 0.206 176 L C 2.479 179.347 176.870 -0.004 0.000 1.074 176 L CA 1.797 56.635 54.840 -0.004 0.000 0.745 176 L CB -0.600 41.456 42.059 -0.004 0.000 0.898 176 L HN 0.292 nan 8.230 nan 0.000 0.433 177 E N -0.391 119.807 120.200 -0.004 0.000 2.070 177 E HA -0.302 4.049 4.350 0.002 0.000 0.197 177 E C 2.291 178.890 176.600 -0.003 0.000 1.004 177 E CA 1.696 58.094 56.400 -0.003 0.000 0.805 177 E CB -0.109 29.589 29.700 -0.003 0.000 0.744 177 E HN 0.517 nan 8.360 nan 0.000 0.451 178 R N -0.160 120.338 120.500 -0.003 0.000 2.092 178 R HA -0.051 4.290 4.340 0.002 0.000 0.231 178 R C 2.420 178.718 176.300 -0.002 0.000 1.119 178 R CA 1.029 57.127 56.100 -0.003 0.000 0.970 178 R CB -0.243 30.055 30.300 -0.003 0.000 0.864 178 R HN 0.189 nan 8.270 nan 0.000 0.440 179 A N 1.163 123.982 122.820 -0.003 0.000 1.969 179 A HA -0.150 4.171 4.320 0.002 0.000 0.218 179 A C 1.812 179.395 177.584 -0.002 0.000 1.169 179 A CA 1.146 53.182 52.037 -0.002 0.000 0.635 179 A CB -0.173 18.825 19.000 -0.003 0.000 0.810 179 A HN 0.285 nan 8.150 nan 0.000 0.445 180 E N -0.283 119.916 120.200 -0.002 0.000 2.107 180 E HA -0.144 4.207 4.350 0.002 0.000 0.191 180 E C 1.932 178.532 176.600 -0.001 0.000 0.982 180 E CA 1.006 57.405 56.400 -0.002 0.000 0.809 180 E CB -0.091 29.608 29.700 -0.002 0.000 0.756 180 E HN 0.691 nan 8.360 nan 0.000 0.459 181 E N 0.664 120.863 120.200 -0.001 0.000 2.051 181 E HA -0.209 4.142 4.350 0.002 0.000 0.192 181 E C 2.190 178.790 176.600 -0.001 0.000 0.991 181 E CA 0.653 57.052 56.400 -0.001 0.000 0.799 181 E CB -0.107 29.593 29.700 -0.001 0.000 0.748 181 E HN 0.112 nan 8.360 nan 0.000 0.449 182 R N 0.952 121.451 120.500 -0.001 0.000 2.083 182 R HA -0.179 4.162 4.340 0.002 0.000 0.237 182 R C 2.261 178.560 176.300 -0.001 0.000 1.137 182 R CA 1.491 57.591 56.100 -0.001 0.000 0.951 182 R CB -0.243 30.056 30.300 -0.001 0.000 0.851 182 R HN 0.128 nan 8.270 nan 0.000 0.434 183 A N 1.098 123.917 122.820 -0.001 0.000 1.877 183 A HA -0.191 4.130 4.320 0.002 0.000 0.216 183 A C 1.949 179.532 177.584 -0.001 0.000 1.186 183 A CA 1.694 53.730 52.037 -0.001 0.000 0.620 183 A CB -0.481 18.518 19.000 -0.001 0.000 0.822 183 A HN 0.562 nan 8.150 nan 0.000 0.443 184 E N -0.064 120.135 120.200 -0.001 0.000 2.038 184 E HA -0.189 4.162 4.350 0.002 0.000 0.195 184 E C 2.023 178.622 176.600 -0.000 0.000 1.000 184 E CA 1.346 57.746 56.400 -0.001 0.000 0.803 184 E CB -0.387 29.312 29.700 -0.001 0.000 0.750 184 E HN 0.612 nan 8.360 nan 0.000 0.448 185 L N 0.699 121.921 121.223 -0.000 0.000 2.013 185 L HA -0.239 4.102 4.340 0.002 0.000 0.212 185 L C 2.775 179.644 176.870 -0.000 0.000 1.073 185 L CA 1.263 56.103 54.840 -0.000 0.000 0.753 185 L CB -0.561 41.498 42.059 -0.000 0.000 0.890 185 L HN 0.159 nan 8.230 nan 0.000 0.432 186 S N -0.396 115.304 115.700 -0.000 0.000 2.368 186 S HA -0.206 4.265 4.470 0.002 0.000 0.225 186 S C 1.809 176.409 174.600 -0.000 0.000 1.030 186 S CA 1.504 59.704 58.200 -0.000 0.000 0.999 186 S CB -0.144 63.056 63.200 -0.000 0.000 0.844 186 S HN 0.439 nan 8.310 nan 0.000 0.459 187 E N 0.038 120.238 120.200 -0.000 0.000 2.153 187 E HA -0.057 4.293 4.350 0.002 0.000 0.194 187 E C 2.248 178.848 176.600 0.000 0.000 0.988 187 E CA 0.843 57.243 56.400 -0.000 0.000 0.811 187 E CB -0.523 29.177 29.700 -0.000 0.000 0.746 187 E HN 0.671 nan 8.360 nan 0.000 0.466 188 G N 1.718 110.518 108.800 -0.000 0.000 2.402 188 G HA2 -0.306 3.655 3.960 0.002 0.000 0.216 188 G HA3 -0.306 3.655 3.960 0.002 0.000 0.216 188 G C 1.646 176.546 174.900 0.000 0.000 1.162 188 G CA 0.936 46.036 45.100 0.000 0.000 0.777 188 G HN 0.063 nan 8.290 nan 0.000 0.539 189 K N 1.149 121.549 120.400 0.000 0.000 2.026 189 K HA 0.001 4.322 4.320 0.002 0.000 0.208 189 K C 2.712 179.312 176.600 0.000 0.000 1.048 189 K CA 1.698 57.986 56.287 0.000 0.000 0.929 189 K CB -0.643 31.857 32.500 0.000 0.000 0.713 189 K HN 0.197 nan 8.250 nan 0.000 0.439 190 S N 0.291 115.991 115.700 0.000 0.000 2.370 190 S HA -0.168 4.303 4.470 0.002 0.000 0.226 190 S C 2.004 176.604 174.600 0.001 0.000 1.033 190 S CA 1.299 59.499 58.200 0.000 0.000 1.011 190 S CB -0.574 62.627 63.200 0.000 0.000 0.852 190 S HN 0.539 nan 8.310 nan 0.000 0.457 191 A N 1.020 123.840 122.820 0.000 0.000 1.972 191 A HA -0.126 4.195 4.320 0.002 0.000 0.219 191 A C 2.025 179.609 177.584 0.001 0.000 1.169 191 A CA 1.591 53.628 52.037 0.001 0.000 0.635 191 A CB -0.479 18.521 19.000 0.000 0.000 0.810 191 A HN 0.595 nan 8.150 nan 0.000 0.446 192 E N -0.310 119.890 120.200 0.001 0.000 2.107 192 E HA -0.074 4.277 4.350 0.002 0.000 0.191 192 E C 1.854 178.454 176.600 0.001 0.000 0.982 192 E CA 0.630 57.031 56.400 0.001 0.000 0.809 192 E CB -0.124 29.576 29.700 0.001 0.000 0.756 192 E HN 0.639 nan 8.360 nan 0.000 0.459 193 L N 0.571 121.795 121.223 0.001 0.000 2.109 193 L HA -0.109 4.232 4.340 0.002 0.000 0.207 193 L C 2.557 179.428 176.870 0.001 0.000 1.086 193 L CA 1.005 55.846 54.840 0.001 0.000 0.760 193 L CB -0.264 41.796 42.059 0.001 0.000 0.910 193 L HN 0.196 nan 8.230 nan 0.000 0.437 194 E N 0.280 120.481 120.200 0.001 0.000 2.051 194 E HA -0.298 4.053 4.350 0.002 0.000 0.192 194 E C 2.086 178.687 176.600 0.001 0.000 0.991 194 E CA 1.451 57.852 56.400 0.001 0.000 0.799 194 E CB 0.092 29.793 29.700 0.001 0.000 0.748 194 E HN 0.414 nan 8.360 nan 0.000 0.449 195 E N 0.332 120.533 120.200 0.001 0.000 2.110 195 E HA -0.233 4.118 4.350 0.002 0.000 0.193 195 E C 1.841 178.442 176.600 0.002 0.000 0.988 195 E CA 1.156 57.557 56.400 0.001 0.000 0.804 195 E CB 0.090 29.791 29.700 0.001 0.000 0.745 195 E HN 0.288 nan 8.360 nan 0.000 0.458 196 E N 0.210 120.411 120.200 0.002 0.000 2.051 196 E HA -0.207 4.144 4.350 0.002 0.000 0.192 196 E C 2.185 178.787 176.600 0.003 0.000 0.991 196 E CA 1.032 57.433 56.400 0.002 0.000 0.799 196 E CB -0.138 29.564 29.700 0.002 0.000 0.748 196 E HN 0.213 nan 8.360 nan 0.000 0.449 197 L N 1.838 123.062 121.223 0.002 0.000 2.079 197 L HA -0.209 4.132 4.340 0.002 0.000 0.210 197 L C 2.196 179.068 176.870 0.003 0.000 1.081 197 L CA 1.848 56.690 54.840 0.003 0.000 0.752 197 L CB -0.301 41.759 42.059 0.002 0.000 0.896 197 L HN -0.065 nan 8.230 nan 0.000 0.433 198 K N -1.584 118.817 120.400 0.002 0.000 2.057 198 K HA -0.155 4.166 4.320 0.002 0.000 0.207 198 K C 1.865 178.466 176.600 0.003 0.000 1.049 198 K CA 1.825 58.114 56.287 0.002 0.000 0.931 198 K CB -0.182 32.319 32.500 0.002 0.000 0.714 198 K HN 0.369 nan 8.250 nan 0.000 0.440 199 T N 0.546 115.101 114.554 0.003 0.000 2.737 199 T HA -0.079 4.272 4.350 0.002 0.000 0.265 199 T C 1.783 176.486 174.700 0.004 0.000 1.038 199 T CA 1.388 63.490 62.100 0.003 0.000 1.144 199 T CB -0.034 68.836 68.868 0.003 0.000 0.866 199 T HN 0.015 nan 8.240 nan 0.000 0.434 200 V N 1.552 121.469 119.914 0.004 0.000 2.626 200 V HA -0.139 3.982 4.120 0.002 0.000 0.252 200 V C 2.688 178.786 176.094 0.006 0.000 1.067 200 V CA 1.723 64.026 62.300 0.005 0.000 1.081 200 V CB -1.036 30.790 31.823 0.005 0.000 0.686 200 V HN 0.520 nan 8.190 nan 0.000 0.468 201 T N -0.061 114.496 114.554 0.005 0.000 2.857 201 T HA -0.122 4.229 4.350 0.002 0.000 0.266 201 T C 1.893 176.596 174.700 0.005 0.000 1.048 201 T CA 1.209 63.312 62.100 0.005 0.000 1.139 201 T CB -0.323 68.547 68.868 0.004 0.000 0.874 201 T HN 0.397 nan 8.240 nan 0.000 0.455 202 N N 1.430 120.133 118.700 0.005 0.000 2.309 202 N HA -0.032 4.709 4.740 0.002 0.000 0.182 202 N C 1.664 177.178 175.510 0.006 0.000 1.018 202 N CA 0.711 53.764 53.050 0.004 0.000 0.876 202 N CB -0.213 38.276 38.487 0.003 0.000 0.972 202 N HN 0.340 nan 8.380 nan 0.000 0.434 203 N N 1.079 119.784 118.700 0.007 0.000 2.171 203 N HA -0.086 4.655 4.740 0.002 0.000 0.184 203 N C 1.816 177.334 175.510 0.012 0.000 1.021 203 N CA 0.288 53.344 53.050 0.010 0.000 0.854 203 N CB -0.537 37.956 38.487 0.010 0.000 0.994 203 N HN 0.153 nan 8.380 nan 0.000 0.426 204 L N 2.004 123.234 121.223 0.011 0.000 2.012 204 L HA -0.118 4.223 4.340 0.002 0.000 0.210 204 L C 1.826 178.704 176.870 0.014 0.000 1.073 204 L CA 1.800 56.647 54.840 0.013 0.000 0.748 204 L CB -0.479 41.586 42.059 0.011 0.000 0.891 204 L HN 0.021 nan 8.230 nan 0.000 0.431 205 K N -1.302 119.105 120.400 0.010 0.000 2.147 205 K HA -0.149 4.172 4.320 0.002 0.000 0.205 205 K C 2.339 178.945 176.600 0.010 0.000 1.049 205 K CA 1.345 57.637 56.287 0.009 0.000 0.936 205 K CB -0.253 32.251 32.500 0.006 0.000 0.722 205 K HN 0.387 nan 8.250 nan 0.000 0.446 206 S N 1.005 116.711 115.700 0.010 0.000 2.371 206 S HA -0.020 4.451 4.470 0.002 0.000 0.224 206 S C 1.868 176.478 174.600 0.017 0.000 1.029 206 S CA 0.692 58.897 58.200 0.009 0.000 0.978 206 S CB -0.068 63.137 63.200 0.008 0.000 0.833 206 S HN 0.198 nan 8.310 nan 0.000 0.466 207 L N 1.048 122.286 121.223 0.025 0.000 2.141 207 L HA -0.062 4.279 4.340 0.002 0.000 0.209 207 L C 2.526 179.424 176.870 0.047 0.000 1.094 207 L CA 1.275 56.140 54.840 0.041 0.000 0.763 207 L CB -0.406 41.676 42.059 0.039 0.000 0.908 207 L HN 0.415 nan 8.230 nan 0.000 0.437 208 E N -0.102 120.117 120.200 0.032 0.000 2.106 208 E HA -0.180 4.171 4.350 0.002 0.000 0.192 208 E C 2.310 178.928 176.600 0.029 0.000 0.984 208 E CA 1.004 57.423 56.400 0.032 0.000 0.806 208 E CB -0.138 29.575 29.700 0.021 0.000 0.750 208 E HN 0.502 nan 8.360 nan 0.000 0.458 209 A N 1.650 124.480 122.820 0.017 0.000 1.877 209 A HA -0.296 4.025 4.320 0.002 0.000 0.216 209 A C 2.207 179.789 177.584 -0.003 0.000 1.186 209 A CA 1.835 53.873 52.037 0.003 0.000 0.620 209 A CB -0.642 18.354 19.000 -0.007 0.000 0.822 209 A HN 0.270 nan 8.150 nan 0.000 0.443 210 Q N -0.325 119.476 119.800 0.003 0.000 2.030 210 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 210 Q C 2.111 178.149 176.000 0.062 0.000 0.986 210 Q CA 2.033 57.825 55.803 -0.018 0.000 0.843 210 Q CB -0.447 28.307 28.738 0.028 0.000 0.904 210 Q HN 0.552 nan 8.270 nan 0.000 0.420 211 A N 0.394 123.299 122.820 0.142 0.000 2.032 211 A HA -0.251 4.070 4.320 0.002 0.000 0.221 211 A C 1.860 179.529 177.584 0.142 0.000 1.165 211 A CA 1.854 54.010 52.037 0.198 0.000 0.645 211 A CB -0.641 18.428 19.000 0.115 0.000 0.807 211 A HN 0.589 nan 8.150 nan 0.000 0.453 212 E N 0.344 120.586 120.200 0.069 0.000 2.072 212 E HA -0.100 4.250 4.350 0.002 0.000 0.190 212 E C 1.909 178.522 176.600 0.022 0.000 0.982 212 E CA 1.597 58.020 56.400 0.039 0.000 0.803 212 E CB -0.191 29.517 29.700 0.014 0.000 0.755 212 E HN 0.636 nan 8.360 nan 0.000 0.453 213 K N -0.744 119.640 120.400 -0.026 0.000 2.097 213 K HA -0.147 4.174 4.320 0.002 0.000 0.205 213 K C 2.087 178.656 176.600 -0.051 0.000 1.050 213 K CA 1.300 57.535 56.287 -0.087 0.000 0.938 213 K CB -0.330 32.059 32.500 -0.186 0.000 0.718 213 K HN 0.180 nan 8.250 nan 0.000 0.442 214 Y N 1.293 121.595 120.300 0.002 0.000 2.181 214 Y HA -0.199 4.349 4.550 -0.004 0.000 0.288 214 Y C 2.912 178.821 175.900 0.015 0.000 1.146 214 Y CA 1.081 59.191 58.100 0.017 0.000 1.164 214 Y CB -0.614 37.863 38.460 0.028 0.000 0.982 214 Y HN 0.038 nan 8.280 nan 0.000 0.515 215 S N -0.201 115.604 115.700 0.175 0.000 2.382 215 S HA -0.234 4.237 4.470 0.002 0.000 0.228 215 S C 2.015 176.650 174.600 0.058 0.000 1.027 215 S CA 1.684 59.943 58.200 0.099 0.000 0.991 215 S CB -0.246 62.995 63.200 0.069 0.000 0.823 215 S HN 0.723 nan 8.310 nan 0.000 0.469 216 Q N 0.215 120.033 119.800 0.030 0.000 2.163 216 Q HA 0.060 4.401 4.340 0.002 0.000 0.198 216 Q C 2.063 178.040 176.000 -0.039 0.000 0.954 216 Q CA 1.062 56.862 55.803 -0.006 0.000 0.851 216 Q CB -0.434 28.291 28.738 -0.022 0.000 0.928 216 Q HN 0.453 nan 8.270 nan 0.000 0.459 217 K N 1.068 121.437 120.400 -0.051 0.000 2.365 217 K HA -0.150 4.171 4.320 0.002 0.000 0.199 217 K C 1.895 178.401 176.600 -0.157 0.000 1.045 217 K CA 1.101 57.292 56.287 -0.160 0.000 0.962 217 K CB 0.187 32.600 32.500 -0.146 0.000 0.759 217 K HN 0.368 nan 8.250 nan 0.000 0.469 218 E N 0.375 120.600 120.200 0.040 0.000 2.076 218 E HA -0.143 4.208 4.350 0.002 0.000 0.190 218 E C 0.971 177.630 176.600 0.098 0.000 0.979 218 E CA 1.108 57.598 56.400 0.151 0.000 0.807 218 E CB 0.201 29.988 29.700 0.145 0.000 0.761 218 E HN 0.324 nan 8.360 nan 0.000 0.454 219 D N 0.609 121.032 120.400 0.038 0.000 2.219 219 D HA -0.147 4.494 4.640 0.002 0.000 0.205 219 D C 1.688 177.993 176.300 0.008 0.000 0.970 219 D CA 0.709 54.726 54.000 0.028 0.000 0.851 219 D CB -0.060 40.747 40.800 0.012 0.000 0.943 219 D HN 0.189 nan 8.370 nan 0.000 0.488 220 K N 0.114 120.483 120.400 -0.053 0.000 1.984 220 K HA -0.179 4.142 4.320 0.002 0.000 0.209 220 K C 2.003 178.586 176.600 -0.029 0.000 1.046 220 K CA 0.988 57.215 56.287 -0.099 0.000 0.934 220 K CB -0.189 32.169 32.500 -0.235 0.000 0.717 220 K HN -0.028 nan 8.250 nan 0.000 0.438 221 Y N 1.391 121.704 120.300 0.021 0.000 2.193 221 Y HA -0.206 4.348 4.550 0.006 0.000 0.285 221 Y C 2.357 178.266 175.900 0.015 0.000 1.166 221 Y CA 1.674 59.786 58.100 0.019 0.000 1.181 221 Y CB -0.623 37.852 38.460 0.025 0.000 0.976 221 Y HN 0.322 nan 8.280 nan 0.000 0.520 222 E N 0.228 120.532 120.200 0.172 0.000 2.077 222 E HA -0.210 4.141 4.350 0.002 0.000 0.193 222 E C 2.130 178.771 176.600 0.068 0.000 0.989 222 E CA 1.409 57.869 56.400 0.098 0.000 0.800 222 E CB -0.091 29.652 29.700 0.072 0.000 0.746 222 E HN 0.364 nan 8.360 nan 0.000 0.452 223 E N 0.574 120.807 120.200 0.054 0.000 2.072 223 E HA -0.172 4.179 4.350 0.002 0.000 0.191 223 E C 1.734 178.358 176.600 0.041 0.000 0.985 223 E CA 1.536 57.957 56.400 0.035 0.000 0.801 223 E CB -0.052 29.658 29.700 0.017 0.000 0.750 223 E HN 0.360 nan 8.360 nan 0.000 0.452 224 E N -0.082 120.153 120.200 0.060 0.000 2.077 224 E HA -0.176 4.175 4.350 0.002 0.000 0.193 224 E C 2.227 178.860 176.600 0.056 0.000 0.989 224 E CA 1.256 57.694 56.400 0.063 0.000 0.800 224 E CB -0.190 29.572 29.700 0.102 0.000 0.746 224 E HN 0.376 nan 8.360 nan 0.000 0.452 225 I N 1.059 121.667 120.570 0.063 0.000 2.226 225 I HA -0.271 3.900 4.170 0.002 0.000 0.245 225 I C 2.591 178.726 176.117 0.031 0.000 1.100 225 I CA 1.114 62.440 61.300 0.044 0.000 1.374 225 I CB -0.157 37.869 38.000 0.042 0.000 1.057 225 I HN 0.013 nan 8.210 nan 0.000 0.413 226 K N 0.765 121.183 120.400 0.030 0.000 2.097 226 K HA -0.122 4.199 4.320 0.002 0.000 0.205 226 K C 2.037 178.648 176.600 0.018 0.000 1.050 226 K CA 1.046 57.346 56.287 0.022 0.000 0.938 226 K CB 0.097 32.609 32.500 0.020 0.000 0.718 226 K HN 0.063 nan 8.250 nan 0.000 0.442 227 V N 1.490 121.416 119.914 0.021 0.000 2.295 227 V HA -0.246 3.875 4.120 0.002 0.000 0.246 227 V C 2.234 178.338 176.094 0.017 0.000 1.049 227 V CA 1.631 63.941 62.300 0.017 0.000 1.024 227 V CB -0.338 31.497 31.823 0.018 0.000 0.648 227 V HN 0.336 nan 8.190 nan 0.000 0.447 228 L N -0.370 120.865 121.223 0.020 0.000 2.131 228 L HA -0.148 4.193 4.340 0.002 0.000 0.210 228 L C 2.600 179.479 176.870 0.014 0.000 1.092 228 L CA 1.462 56.313 54.840 0.018 0.000 0.759 228 L CB -0.575 41.496 42.059 0.021 0.000 0.903 228 L HN 0.314 nan 8.230 nan 0.000 0.435 229 S N -0.441 115.268 115.700 0.014 0.000 2.355 229 S HA -0.171 4.300 4.470 0.002 0.000 0.222 229 S C 1.545 176.151 174.600 0.010 0.000 1.031 229 S CA 1.221 59.428 58.200 0.011 0.000 0.993 229 S CB -0.206 63.001 63.200 0.012 0.000 0.859 229 S HN 0.440 nan 8.310 nan 0.000 0.453 230 D N 1.171 121.577 120.400 0.009 0.000 2.117 230 D HA -0.048 4.593 4.640 0.002 0.000 0.197 230 D C 1.901 178.205 176.300 0.006 0.000 0.987 230 D CA 0.983 54.987 54.000 0.007 0.000 0.829 230 D CB -0.137 40.667 40.800 0.006 0.000 0.961 230 D HN 0.361 nan 8.370 nan 0.000 0.460 231 K N 0.128 120.533 120.400 0.008 0.000 2.097 231 K HA -0.102 4.219 4.320 0.002 0.000 0.205 231 K C 2.064 178.669 176.600 0.009 0.000 1.050 231 K CA 0.298 56.590 56.287 0.008 0.000 0.938 231 K CB -0.096 32.410 32.500 0.009 0.000 0.718 231 K HN 0.020 nan 8.250 nan 0.000 0.442 232 L N 1.976 123.205 121.223 0.010 0.000 2.056 232 L HA -0.166 4.175 4.340 0.002 0.000 0.207 232 L C 1.729 178.606 176.870 0.011 0.000 1.078 232 L CA 1.815 56.661 54.840 0.011 0.000 0.749 232 L CB -0.206 41.859 42.059 0.010 0.000 0.901 232 L HN -0.020 nan 8.230 nan 0.000 0.433 233 K N -0.505 119.900 120.400 0.009 0.000 2.063 233 K HA -0.248 4.073 4.320 0.002 0.000 0.208 233 K C 2.092 178.697 176.600 0.009 0.000 1.048 233 K CA 1.826 58.118 56.287 0.009 0.000 0.928 233 K CB -0.250 32.254 32.500 0.006 0.000 0.713 233 K HN 0.497 nan 8.250 nan 0.000 0.442 234 E N 0.707 120.911 120.200 0.006 0.000 2.077 234 E HA -0.195 4.156 4.350 0.002 0.000 0.193 234 E C 1.991 178.597 176.600 0.011 0.000 0.989 234 E CA 1.045 57.447 56.400 0.004 0.000 0.800 234 E CB -0.032 29.669 29.700 0.000 0.000 0.746 234 E HN 0.319 nan 8.360 nan 0.000 0.452 235 A N 1.420 124.249 122.820 0.014 0.000 1.877 235 A HA -0.195 4.126 4.320 0.002 0.000 0.216 235 A C 2.024 179.624 177.584 0.027 0.000 1.186 235 A CA 1.498 53.547 52.037 0.020 0.000 0.620 235 A CB -0.482 18.528 19.000 0.017 0.000 0.822 235 A HN 0.243 nan 8.150 nan 0.000 0.443 236 E N -0.328 119.886 120.200 0.024 0.000 2.110 236 E HA -0.137 4.214 4.350 0.002 0.000 0.193 236 E C 2.132 178.757 176.600 0.041 0.000 0.988 236 E CA 1.746 58.163 56.400 0.028 0.000 0.804 236 E CB -0.754 28.959 29.700 0.021 0.000 0.745 236 E HN 0.616 nan 8.360 nan 0.000 0.458 237 T N 1.209 115.785 114.554 0.037 0.000 2.777 237 T HA -0.102 4.249 4.350 0.002 0.000 0.266 237 T C 1.962 176.712 174.700 0.084 0.000 1.040 237 T CA 1.077 63.206 62.100 0.048 0.000 1.141 237 T CB -0.092 68.787 68.868 0.018 0.000 0.868 237 T HN 0.148 nan 8.240 nan 0.000 0.444 238 R N 0.914 121.455 120.500 0.068 0.000 2.092 238 R HA 0.102 4.443 4.340 0.002 0.000 0.231 238 R C 2.836 179.222 176.300 0.143 0.000 1.119 238 R CA 1.111 57.277 56.100 0.110 0.000 0.970 238 R CB -0.442 29.898 30.300 0.065 0.000 0.864 238 R HN 0.348 nan 8.270 nan 0.000 0.440 239 A N 1.455 124.328 122.820 0.088 0.000 1.858 239 A HA -0.217 4.104 4.320 0.002 0.000 0.216 239 A C 2.126 179.750 177.584 0.066 0.000 1.190 239 A CA 1.416 53.492 52.037 0.065 0.000 0.617 239 A CB -0.455 18.570 19.000 0.041 0.000 0.827 239 A HN 0.234 nan 8.150 nan 0.000 0.443 240 E N -0.632 119.614 120.200 0.075 0.000 2.085 240 E HA -0.220 4.131 4.350 0.002 0.000 0.194 240 E C 1.827 178.479 176.600 0.085 0.000 0.994 240 E CA 1.606 58.046 56.400 0.066 0.000 0.801 240 E CB -0.433 29.309 29.700 0.070 0.000 0.743 240 E HN 0.532 nan 8.360 nan 0.000 0.453 241 F N 1.227 121.177 119.950 0.001 0.000 2.069 241 F HA -0.168 4.359 4.527 0.000 0.000 0.298 241 F C 2.270 178.071 175.800 0.001 0.000 1.113 241 F CA 2.078 60.078 58.000 0.001 0.000 1.214 241 F CB -0.729 38.272 39.000 0.001 0.000 0.978 241 F HN 0.073 nan 8.300 nan 0.000 0.474 242 A N 0.086 122.870 122.820 -0.060 0.000 1.902 242 A HA -0.185 4.136 4.320 0.002 0.000 0.217 242 A C 2.112 179.602 177.584 -0.156 0.000 1.181 242 A CA 1.789 53.733 52.037 -0.154 0.000 0.623 242 A CB -0.914 18.091 19.000 0.008 0.000 0.818 242 A HN 0.578 nan 8.150 nan 0.000 0.443 243 E N -0.831 119.319 120.200 -0.083 0.000 2.110 243 E HA -0.206 4.145 4.350 0.002 0.000 0.193 243 E C 2.238 178.780 176.600 -0.097 0.000 0.988 243 E CA 1.200 57.559 56.400 -0.069 0.000 0.804 243 E CB -0.167 29.515 29.700 -0.030 0.000 0.745 243 E HN 0.634 nan 8.360 nan 0.000 0.458 244 R N 0.762 121.187 120.500 -0.126 0.000 2.115 244 R HA -0.067 4.274 4.340 0.002 0.000 0.230 244 R C 2.165 178.357 176.300 -0.179 0.000 1.111 244 R CA 1.347 57.372 56.100 -0.125 0.000 0.976 244 R CB 0.080 30.320 30.300 -0.099 0.000 0.870 244 R HN -0.027 nan 8.270 nan 0.000 0.445 245 S N -0.124 115.399 115.700 -0.296 0.000 2.368 245 S HA -0.093 4.378 4.470 0.002 0.000 0.224 245 S C 1.894 176.397 174.600 -0.162 0.000 1.029 245 S CA 1.256 59.282 58.200 -0.289 0.000 0.988 245 S CB -0.100 62.846 63.200 -0.423 0.000 0.838 245 S HN 0.136 nan 8.310 nan 0.000 0.462 246 V N 2.048 121.880 119.914 -0.135 0.000 2.287 246 V HA -0.206 3.915 4.120 0.002 0.000 0.248 246 V C 2.551 178.605 176.094 -0.067 0.000 1.053 246 V CA 2.188 64.437 62.300 -0.084 0.000 1.027 246 V CB -1.425 30.359 31.823 -0.066 0.000 0.646 246 V HN 0.515 nan 8.190 nan 0.000 0.447 247 T N -0.413 114.101 114.554 -0.068 0.000 2.720 247 T HA -0.235 4.116 4.350 0.002 0.000 0.268 247 T C 1.914 176.585 174.700 -0.048 0.000 1.037 247 T CA 1.597 63.667 62.100 -0.050 0.000 1.144 247 T CB -0.239 68.601 68.868 -0.045 0.000 0.864 247 T HN 0.483 nan 8.240 nan 0.000 0.444 248 K N 0.649 121.012 120.400 -0.062 0.000 2.057 248 K HA 0.046 4.367 4.320 0.002 0.000 0.207 248 K C 2.245 178.819 176.600 -0.043 0.000 1.049 248 K CA 1.008 57.264 56.287 -0.052 0.000 0.931 248 K CB -0.332 32.129 32.500 -0.065 0.000 0.714 248 K HN 0.309 nan 8.250 nan 0.000 0.440 249 L N 0.873 122.066 121.223 -0.050 0.000 2.141 249 L HA -0.151 4.190 4.340 0.002 0.000 0.209 249 L C 2.123 178.976 176.870 -0.029 0.000 1.094 249 L CA 1.185 56.002 54.840 -0.038 0.000 0.763 249 L CB -0.336 41.697 42.059 -0.043 0.000 0.908 249 L HN 0.207 nan 8.230 nan 0.000 0.437 250 E N 0.237 120.419 120.200 -0.030 0.000 2.106 250 E HA -0.247 4.104 4.350 0.002 0.000 0.192 250 E C 2.034 178.622 176.600 -0.020 0.000 0.984 250 E CA 0.923 57.309 56.400 -0.024 0.000 0.806 250 E CB 0.034 29.719 29.700 -0.025 0.000 0.750 250 E HN 0.185 nan 8.360 nan 0.000 0.458 251 K N 1.068 121.455 120.400 -0.021 0.000 2.097 251 K HA -0.098 4.223 4.320 0.002 0.000 0.205 251 K C 2.104 178.697 176.600 -0.013 0.000 1.050 251 K CA 1.483 57.760 56.287 -0.017 0.000 0.938 251 K CB -0.358 32.132 32.500 -0.018 0.000 0.718 251 K HN -0.006 nan 8.250 nan 0.000 0.442 252 S N -0.402 115.290 115.700 -0.014 0.000 2.406 252 S HA 0.005 4.475 4.470 0.002 0.000 0.228 252 S C 1.879 176.475 174.600 -0.007 0.000 1.020 252 S CA 0.906 59.100 58.200 -0.010 0.000 0.965 252 S CB -0.276 62.917 63.200 -0.012 0.000 0.798 252 S HN 0.388 nan 8.310 nan 0.000 0.488 253 I N 1.209 121.774 120.570 -0.009 0.000 2.252 253 I HA -0.131 4.040 4.170 0.002 0.000 0.245 253 I C 2.338 178.454 176.117 -0.003 0.000 1.102 253 I CA 1.665 62.961 61.300 -0.006 0.000 1.385 253 I CB -0.386 37.609 38.000 -0.009 0.000 1.064 253 I HN 0.342 nan 8.210 nan 0.000 0.414 254 D N 0.859 121.255 120.400 -0.006 0.000 2.144 254 D HA -0.214 4.426 4.640 0.002 0.000 0.199 254 D C 1.730 178.029 176.300 -0.001 0.000 0.984 254 D CA 1.291 55.287 54.000 -0.007 0.000 0.834 254 D CB 0.072 40.865 40.800 -0.012 0.000 0.955 254 D HN 0.211 nan 8.370 nan 0.000 0.465 255 D N -0.405 119.995 120.400 0.001 0.000 2.149 255 D HA -0.078 4.563 4.640 0.002 0.000 0.201 255 D C 2.190 178.499 176.300 0.014 0.000 0.972 255 D CA 0.400 54.404 54.000 0.007 0.000 0.835 255 D CB -0.129 40.674 40.800 0.004 0.000 0.966 255 D HN 0.314 nan 8.370 nan 0.000 0.476 256 L N 1.053 122.282 121.223 0.011 0.000 2.093 256 L HA -0.115 4.226 4.340 0.002 0.000 0.208 256 L C 2.396 179.282 176.870 0.026 0.000 1.085 256 L CA 0.905 55.754 54.840 0.015 0.000 0.755 256 L CB -0.120 41.944 42.059 0.009 0.000 0.904 256 L HN -0.047 nan 8.230 nan 0.000 0.435 257 E N -0.066 120.149 120.200 0.025 0.000 2.072 257 E HA -0.214 4.137 4.350 0.002 0.000 0.191 257 E C 1.650 178.291 176.600 0.068 0.000 0.985 257 E CA 1.155 57.579 56.400 0.039 0.000 0.801 257 E CB -0.207 29.506 29.700 0.021 0.000 0.750 257 E HN 0.470 nan 8.360 nan 0.000 0.452 258 D N 0.911 121.341 120.400 0.050 0.000 2.104 258 D HA -0.182 4.459 4.640 0.002 0.000 0.194 258 D C 1.950 178.315 176.300 0.108 0.000 0.994 258 D CA 1.330 55.373 54.000 0.071 0.000 0.830 258 D CB -0.177 40.645 40.800 0.036 0.000 0.959 258 D HN 0.145 nan 8.370 nan 0.000 0.452 259 E N 0.413 120.654 120.200 0.069 0.000 2.110 259 E HA -0.096 4.255 4.350 0.002 0.000 0.193 259 E C 2.177 178.814 176.600 0.060 0.000 0.988 259 E CA 0.702 57.137 56.400 0.059 0.000 0.804 259 E CB -0.418 29.303 29.700 0.035 0.000 0.745 259 E HN 0.260 nan 8.360 nan 0.000 0.458 260 L N -0.430 120.831 121.223 0.064 0.000 2.056 260 L HA -0.148 4.193 4.340 0.002 0.000 0.207 260 L C 2.307 179.212 176.870 0.057 0.000 1.078 260 L CA 1.447 56.315 54.840 0.047 0.000 0.749 260 L CB -0.525 41.561 42.059 0.044 0.000 0.901 260 L HN 0.264 nan 8.230 nan 0.000 0.433 261 Y N 0.570 120.874 120.300 0.006 0.000 2.097 261 Y HA -0.332 4.219 4.550 0.002 0.000 0.282 261 Y C 2.479 178.389 175.900 0.017 0.000 1.152 261 Y CA 1.599 59.705 58.100 0.011 0.000 1.136 261 Y CB -0.368 38.097 38.460 0.008 0.000 0.975 261 Y HN 0.123 nan 8.280 nan 0.000 0.498 262 A N -0.194 122.679 122.820 0.088 0.000 1.940 262 A HA -0.278 4.043 4.320 0.002 0.000 0.219 262 A C 2.132 179.691 177.584 -0.041 0.000 1.176 262 A CA 1.952 54.000 52.037 0.019 0.000 0.631 262 A CB -0.885 18.165 19.000 0.084 0.000 0.814 262 A HN 0.589 nan 8.150 nan 0.000 0.446 263 Q N 0.071 119.860 119.800 -0.019 0.000 2.167 263 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 263 Q C 1.847 177.838 176.000 -0.016 0.000 0.970 263 Q CA 2.074 57.872 55.803 -0.009 0.000 0.855 263 Q CB -0.285 28.452 28.738 -0.001 0.000 0.911 263 Q HN 0.680 nan 8.270 nan 0.000 0.438 264 K N -0.525 119.830 120.400 -0.074 0.000 2.155 264 K HA -0.016 4.305 4.320 0.002 0.000 0.203 264 K C 1.962 178.518 176.600 -0.073 0.000 1.052 264 K CA 1.020 57.270 56.287 -0.063 0.000 0.948 264 K CB -0.050 32.378 32.500 -0.120 0.000 0.728 264 K HN 0.228 nan 8.250 nan 0.000 0.448 265 L N 0.958 122.070 121.223 -0.185 0.000 2.093 265 L HA -0.191 4.150 4.340 0.002 0.000 0.208 265 L C 2.145 178.980 176.870 -0.059 0.000 1.085 265 L CA 1.331 56.080 54.840 -0.152 0.000 0.755 265 L CB -0.300 41.645 42.059 -0.191 0.000 0.904 265 L HN 0.127 nan 8.230 nan 0.000 0.435 266 K N -0.821 119.565 120.400 -0.025 0.000 2.025 266 K HA -0.222 4.099 4.320 0.002 0.000 0.207 266 K C 2.143 178.754 176.600 0.018 0.000 1.049 266 K CA 1.508 57.796 56.287 0.002 0.000 0.933 266 K CB -0.338 32.175 32.500 0.022 0.000 0.714 266 K HN 0.112 nan 8.250 nan 0.000 0.438 267 Y N 2.317 122.585 120.300 -0.054 0.000 2.224 267 Y HA -0.280 4.271 4.550 0.002 0.000 0.289 267 Y C 2.281 178.155 175.900 -0.042 0.000 1.146 267 Y CA 1.684 59.758 58.100 -0.043 0.000 1.182 267 Y CB -0.040 38.394 38.460 -0.044 0.000 0.983 267 Y HN -0.125 nan 8.280 nan 0.000 0.524 268 K N 0.569 120.932 120.400 -0.062 0.000 2.057 268 K HA -0.095 4.226 4.320 0.002 0.000 0.207 268 K C 2.169 178.684 176.600 -0.142 0.000 1.049 268 K CA 1.591 57.811 56.287 -0.111 0.000 0.931 268 K CB -0.827 31.644 32.500 -0.048 0.000 0.714 268 K HN 0.289 nan 8.250 nan 0.000 0.440 269 A N 0.693 123.451 122.820 -0.105 0.000 1.902 269 A HA -0.112 4.209 4.320 0.002 0.000 0.217 269 A C 2.362 179.878 177.584 -0.114 0.000 1.181 269 A CA 1.699 53.684 52.037 -0.087 0.000 0.623 269 A CB -0.671 18.296 19.000 -0.056 0.000 0.818 269 A HN 0.457 nan 8.150 nan 0.000 0.443 270 I N -0.589 119.889 120.570 -0.154 0.000 2.439 270 I HA -0.156 4.015 4.170 0.002 0.000 0.251 270 I C 2.286 178.274 176.117 -0.215 0.000 1.139 270 I CA 1.277 62.480 61.300 -0.161 0.000 1.438 270 I CB 0.037 37.953 38.000 -0.141 0.000 1.085 270 I HN 0.251 nan 8.210 nan 0.000 0.427 271 S N 0.530 116.027 115.700 -0.338 0.000 2.382 271 S HA -0.169 4.302 4.470 0.002 0.000 0.228 271 S C 1.841 176.342 174.600 -0.165 0.000 1.027 271 S CA 1.067 59.082 58.200 -0.309 0.000 0.991 271 S CB -0.243 62.717 63.200 -0.400 0.000 0.823 271 S HN 0.470 nan 8.310 nan 0.000 0.469 272 E N 1.230 121.348 120.200 -0.136 0.000 2.072 272 E HA -0.125 4.226 4.350 0.002 0.000 0.191 272 E C 2.080 178.638 176.600 -0.069 0.000 0.985 272 E CA 0.879 57.228 56.400 -0.085 0.000 0.801 272 E CB -0.169 29.489 29.700 -0.070 0.000 0.750 272 E HN 0.630 nan 8.360 nan 0.000 0.452 273 E N 0.433 120.590 120.200 -0.073 0.000 2.077 273 E HA -0.203 4.148 4.350 0.002 0.000 0.193 273 E C 2.082 178.650 176.600 -0.053 0.000 0.989 273 E CA 1.056 57.424 56.400 -0.054 0.000 0.800 273 E CB -0.217 29.452 29.700 -0.051 0.000 0.746 273 E HN 0.079 nan 8.360 nan 0.000 0.452 274 M N 1.856 121.415 119.600 -0.069 0.000 2.089 274 M HA -0.248 4.233 4.480 0.002 0.000 0.257 274 M C 1.759 178.031 176.300 -0.046 0.000 1.071 274 M CA 1.840 57.104 55.300 -0.059 0.000 1.096 274 M CB -0.025 32.527 32.600 -0.080 0.000 1.330 274 M HN -0.143 nan 8.290 nan 0.000 0.403 275 K N -0.638 119.732 120.400 -0.050 0.000 2.063 275 K HA -0.203 4.118 4.320 0.002 0.000 0.208 275 K C 2.078 178.661 176.600 -0.028 0.000 1.048 275 K CA 2.009 58.274 56.287 -0.037 0.000 0.928 275 K CB -0.339 32.139 32.500 -0.038 0.000 0.713 275 K HN 0.595 nan 8.250 nan 0.000 0.442 276 Q N 0.367 120.149 119.800 -0.029 0.000 2.172 276 Q HA -0.112 4.229 4.340 0.002 0.000 0.200 276 Q C 2.048 178.037 176.000 -0.019 0.000 0.964 276 Q CA 0.693 56.482 55.803 -0.022 0.000 0.855 276 Q CB -0.020 28.704 28.738 -0.023 0.000 0.918 276 Q HN 0.141 nan 8.270 nan 0.000 0.444 277 L N 1.215 122.425 121.223 -0.022 0.000 2.072 277 L HA -0.129 4.212 4.340 0.002 0.000 0.205 277 L C 1.813 178.675 176.870 -0.013 0.000 1.079 277 L CA 1.785 56.615 54.840 -0.017 0.000 0.752 277 L CB -0.276 41.771 42.059 -0.019 0.000 0.906 277 L HN 0.123 nan 8.230 nan 0.000 0.436 278 E N -0.604 119.587 120.200 -0.016 0.000 2.118 278 E HA -0.234 4.117 4.350 0.002 0.000 0.195 278 E C 1.692 178.287 176.600 -0.010 0.000 0.992 278 E CA 1.329 57.722 56.400 -0.013 0.000 0.804 278 E CB -0.113 29.578 29.700 -0.015 0.000 0.741 278 E HN 0.543 nan 8.360 nan 0.000 0.458 279 D N 0.520 120.913 120.400 -0.011 0.000 2.117 279 D HA -0.146 4.495 4.640 0.002 0.000 0.198 279 D C 1.876 178.173 176.300 -0.005 0.000 0.982 279 D CA 1.019 55.014 54.000 -0.008 0.000 0.828 279 D CB -0.077 40.718 40.800 -0.010 0.000 0.967 279 D HN -0.036 nan 8.370 nan 0.000 0.464 280 K N 0.989 121.386 120.400 -0.005 0.000 2.057 280 K HA -0.083 4.238 4.320 0.002 0.000 0.207 280 K C 1.931 178.532 176.600 0.002 0.000 1.049 280 K CA 0.805 57.091 56.287 -0.002 0.000 0.931 280 K CB -0.452 32.046 32.500 -0.003 0.000 0.714 280 K HN -0.062 nan 8.250 nan 0.000 0.440 281 V N 1.285 121.199 119.914 0.001 0.000 2.343 281 V HA -0.223 3.898 4.120 0.002 0.000 0.247 281 V C 2.406 178.504 176.094 0.007 0.000 1.051 281 V CA 2.225 64.527 62.300 0.004 0.000 1.036 281 V CB -0.555 31.268 31.823 0.000 0.000 0.654 281 V HN 0.517 nan 8.190 nan 0.000 0.451 282 E N 0.266 120.467 120.200 0.002 0.000 2.058 282 E HA -0.313 4.038 4.350 0.002 0.000 0.194 282 E C 2.285 178.894 176.600 0.014 0.000 0.997 282 E CA 1.829 58.231 56.400 0.003 0.000 0.801 282 E CB -0.136 29.562 29.700 -0.003 0.000 0.746 282 E HN 0.741 nan 8.360 nan 0.000 0.450 283 E N 0.253 120.461 120.200 0.014 0.000 2.058 283 E HA -0.212 4.139 4.350 0.002 0.000 0.194 283 E C 2.291 178.911 176.600 0.033 0.000 0.997 283 E CA 1.219 57.631 56.400 0.020 0.000 0.801 283 E CB -0.110 29.596 29.700 0.010 0.000 0.746 283 E HN 0.332 nan 8.360 nan 0.000 0.450 284 L N 0.560 121.801 121.223 0.028 0.000 2.141 284 L HA -0.154 4.187 4.340 0.002 0.000 0.209 284 L C 2.585 179.489 176.870 0.055 0.000 1.094 284 L CA 0.589 55.451 54.840 0.037 0.000 0.763 284 L CB -0.247 41.827 42.059 0.025 0.000 0.908 284 L HN 0.246 nan 8.230 nan 0.000 0.437 285 L N -1.171 120.081 121.223 0.048 0.000 2.131 285 L HA -0.211 4.130 4.340 0.002 0.000 0.210 285 L C 2.816 179.749 176.870 0.106 0.000 1.092 285 L CA 1.108 55.983 54.840 0.057 0.000 0.759 285 L CB -0.376 41.697 42.059 0.023 0.000 0.903 285 L HN 0.250 nan 8.230 nan 0.000 0.435 286 S N 0.048 115.815 115.700 0.111 0.000 2.338 286 S HA -0.258 4.213 4.470 0.002 0.000 0.218 286 S C 2.106 176.894 174.600 0.315 0.000 1.032 286 S CA 1.720 60.045 58.200 0.208 0.000 0.999 286 S CB -0.095 63.192 63.200 0.145 0.000 0.905 286 S HN 0.319 nan 8.310 nan 0.000 0.439 287 K N 1.216 121.721 120.400 0.175 0.000 2.074 287 K HA -0.184 4.137 4.320 0.002 0.000 0.209 287 K C 2.247 178.944 176.600 0.161 0.000 1.048 287 K CA 1.729 58.101 56.287 0.142 0.000 0.926 287 K CB -0.453 32.087 32.500 0.066 0.000 0.713 287 K HN 0.477 nan 8.250 nan 0.000 0.444 288 N N -0.054 118.729 118.700 0.139 0.000 2.120 288 N HA -0.237 4.504 4.740 0.002 0.000 0.188 288 N C 1.916 177.508 175.510 0.136 0.000 1.024 288 N CA 1.481 54.598 53.050 0.112 0.000 0.852 288 N CB -0.246 38.295 38.487 0.090 0.000 1.003 288 N HN 0.323 nan 8.380 nan 0.000 0.424 289 Y N 1.259 121.582 120.300 0.039 0.000 2.097 289 Y HA -0.209 4.342 4.550 0.002 0.000 0.282 289 Y C 2.157 178.011 175.900 -0.077 0.000 1.152 289 Y CA 2.218 60.297 58.100 -0.035 0.000 1.136 289 Y CB -0.871 37.543 38.460 -0.076 0.000 0.975 289 Y HN 0.243 nan 8.280 nan 0.000 0.498 290 H N -0.510 118.522 119.070 -0.063 0.000 2.389 290 H HA -0.083 4.474 4.556 0.002 0.000 0.299 290 H C 2.242 177.492 175.328 -0.130 0.000 1.081 290 H CA 1.847 57.794 56.048 -0.169 0.000 1.345 290 H CB -0.366 29.377 29.762 -0.030 0.000 1.393 290 H HN 0.339 nan 8.280 nan 0.000 0.520 291 L N 0.290 121.542 121.223 0.049 0.000 2.056 291 L HA -0.151 4.189 4.340 0.002 0.000 0.207 291 L C 2.243 179.092 176.870 -0.035 0.000 1.078 291 L CA 1.330 56.178 54.840 0.012 0.000 0.749 291 L CB -0.235 41.840 42.059 0.027 0.000 0.901 291 L HN 0.364 nan 8.230 nan 0.000 0.433 292 E N -0.091 120.076 120.200 -0.055 0.000 2.118 292 E HA -0.210 4.140 4.350 0.002 0.000 0.195 292 E C 1.856 178.387 176.600 -0.114 0.000 0.992 292 E CA 1.093 57.452 56.400 -0.068 0.000 0.804 292 E CB -0.180 29.490 29.700 -0.051 0.000 0.741 292 E HN 0.504 nan 8.360 nan 0.000 0.458 293 N N 1.036 119.611 118.700 -0.209 0.000 2.120 293 N HA -0.176 4.564 4.740 0.002 0.000 0.188 293 N C 1.824 177.262 175.510 -0.120 0.000 1.024 293 N CA 1.041 53.960 53.050 -0.218 0.000 0.852 293 N CB -0.267 38.000 38.487 -0.366 0.000 1.003 293 N HN 0.153 nan 8.380 nan 0.000 0.424 294 E N 1.032 121.179 120.200 -0.087 0.000 2.077 294 E HA -0.065 4.286 4.350 0.002 0.000 0.193 294 E C 1.861 178.439 176.600 -0.037 0.000 0.989 294 E CA 0.672 57.045 56.400 -0.046 0.000 0.800 294 E CB -0.252 29.435 29.700 -0.022 0.000 0.746 294 E HN 0.032 nan 8.360 nan 0.000 0.452 295 V N 0.790 120.681 119.914 -0.037 0.000 2.343 295 V HA -0.277 3.844 4.120 0.002 0.000 0.247 295 V C 2.375 178.452 176.094 -0.030 0.000 1.051 295 V CA 1.863 64.146 62.300 -0.027 0.000 1.036 295 V CB -0.990 30.820 31.823 -0.022 0.000 0.654 295 V HN 0.473 nan 8.190 nan 0.000 0.451 296 A N -0.014 122.782 122.820 -0.041 0.000 1.883 296 A HA -0.265 4.056 4.320 0.002 0.000 0.217 296 A C 2.433 179.997 177.584 -0.033 0.000 1.186 296 A CA 2.020 54.035 52.037 -0.037 0.000 0.624 296 A CB -0.613 18.357 19.000 -0.049 0.000 0.822 296 A HN 0.408 nan 8.150 nan 0.000 0.444 297 R N -0.080 120.397 120.500 -0.038 0.000 2.080 297 R HA -0.109 4.232 4.340 0.002 0.000 0.236 297 R C 2.082 178.369 176.300 -0.021 0.000 1.137 297 R CA 1.913 57.995 56.100 -0.030 0.000 0.943 297 R CB -0.754 29.526 30.300 -0.033 0.000 0.846 297 R HN 0.556 nan 8.270 nan 0.000 0.431 298 L N 0.861 122.073 121.223 -0.020 0.000 2.042 298 L HA -0.182 4.159 4.340 0.002 0.000 0.210 298 L C 2.612 179.474 176.870 -0.013 0.000 1.076 298 L CA 1.669 56.501 54.840 -0.014 0.000 0.749 298 L CB -0.351 41.700 42.059 -0.013 0.000 0.893 298 L HN 0.168 nan 8.230 nan 0.000 0.432 299 K N 0.612 121.004 120.400 -0.014 0.000 2.281 299 K HA -0.168 4.153 4.320 0.002 0.000 0.203 299 K C 0.583 177.177 176.600 -0.010 0.000 1.046 299 K CA 1.032 57.312 56.287 -0.012 0.000 0.938 299 K CB -0.067 32.425 32.500 -0.012 0.000 0.737 299 K HN 0.355 nan 8.250 nan 0.000 0.458 300 K N 0.809 121.202 120.400 -0.012 0.000 2.459 300 K HA 0.255 4.576 4.320 0.002 0.000 0.218 300 K C -0.956 175.638 176.600 -0.009 0.000 1.067 300 K CA -0.453 55.828 56.287 -0.010 0.000 1.045 300 K CB 0.575 33.069 32.500 -0.011 0.000 1.623 300 K HN -0.201 nan 8.250 nan 0.000 0.509 301 L N 0.000 121.218 121.223 -0.008 0.000 2.949 301 L HA 0.000 4.341 4.340 0.002 0.000 0.249 301 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 301 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502