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 2d3e_1_B DATA FIRST_RESID 153 DATA SEQUENCE DKVEELLSKN YHLENEVARL KKLLERAEER AELSEGKCAE LEEELKTVTN DATA SEQUENCE NLKSLEAQAE KYSQKEDKYE EEIKVLSDKL KEAETRAEFA ERSVTKLEKS DATA SEQUENCE IDDLEDELYA QKLKYKAISE ELDHALNDMT 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 153 D HA 0.000 nan 4.640 nan 0.000 0.175 153 D C 0.000 176.300 176.300 0.001 0.000 2.045 153 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 153 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 154 K N 0.602 121.003 120.400 0.002 0.000 2.211 154 K HA 0.201 4.521 4.320 0.001 0.000 0.201 154 K C 2.201 178.805 176.600 0.006 0.000 1.052 154 K CA 1.246 57.536 56.287 0.003 0.000 0.973 154 K CB 0.434 32.936 32.500 0.004 0.000 0.766 154 K HN 0.283 nan 8.250 nan 0.000 0.466 155 V N 1.770 121.687 119.914 0.005 0.000 2.490 155 V HA -0.234 3.887 4.120 0.001 0.000 0.250 155 V C 2.192 178.290 176.094 0.007 0.000 1.061 155 V CA 1.979 64.283 62.300 0.007 0.000 1.064 155 V CB -0.403 31.423 31.823 0.004 0.000 0.670 155 V HN 0.440 nan 8.190 nan 0.000 0.461 156 E N 0.124 120.326 120.200 0.004 0.000 2.031 156 E HA -0.249 4.102 4.350 0.001 0.000 0.193 156 E C 2.282 178.886 176.600 0.008 0.000 0.994 156 E CA 1.575 57.976 56.400 0.002 0.000 0.800 156 E CB -0.073 29.626 29.700 -0.002 0.000 0.752 156 E HN 0.675 nan 8.360 nan 0.000 0.447 157 E N 0.174 120.378 120.200 0.008 0.000 2.110 157 E HA -0.172 4.179 4.350 0.001 0.000 0.193 157 E C 2.269 178.882 176.600 0.022 0.000 0.988 157 E CA 0.692 57.099 56.400 0.011 0.000 0.804 157 E CB 0.005 29.707 29.700 0.004 0.000 0.745 157 E HN 0.325 nan 8.360 nan 0.000 0.458 158 L N 0.532 121.768 121.223 0.022 0.000 2.093 158 L HA -0.193 4.148 4.340 0.001 0.000 0.208 158 L C 2.411 179.308 176.870 0.045 0.000 1.085 158 L CA 0.804 55.662 54.840 0.030 0.000 0.755 158 L CB -0.267 41.806 42.059 0.023 0.000 0.904 158 L HN 0.179 nan 8.230 nan 0.000 0.435 159 L N -1.259 119.988 121.223 0.040 0.000 2.056 159 L HA -0.186 4.154 4.340 0.001 0.000 0.207 159 L C 2.713 179.637 176.870 0.090 0.000 1.078 159 L CA 0.921 55.792 54.840 0.052 0.000 0.749 159 L CB -0.411 41.661 42.059 0.022 0.000 0.901 159 L HN 0.173 nan 8.230 nan 0.000 0.433 160 S N -0.235 115.510 115.700 0.076 0.000 2.351 160 S HA -0.253 4.217 4.470 0.001 0.000 0.220 160 S C 1.981 176.681 174.600 0.167 0.000 1.035 160 S CA 1.530 59.800 58.200 0.116 0.000 1.031 160 S CB -0.194 63.044 63.200 0.063 0.000 0.928 160 S HN 0.268 nan 8.310 nan 0.000 0.433 161 K N 1.454 121.918 120.400 0.106 0.000 2.074 161 K HA -0.171 4.150 4.320 0.001 0.000 0.209 161 K C 2.175 178.865 176.600 0.150 0.000 1.048 161 K CA 1.372 57.728 56.287 0.115 0.000 0.926 161 K CB -0.208 32.328 32.500 0.062 0.000 0.713 161 K HN 0.246 nan 8.250 nan 0.000 0.444 162 N N -0.055 118.720 118.700 0.125 0.000 2.069 162 N HA -0.234 4.507 4.740 0.001 0.000 0.191 162 N C 1.861 177.452 175.510 0.134 0.000 1.031 162 N CA 1.581 54.697 53.050 0.110 0.000 0.852 162 N CB -0.260 38.284 38.487 0.095 0.000 1.018 162 N HN 0.260 nan 8.380 nan 0.000 0.423 163 Y N 1.120 121.451 120.300 0.052 0.000 2.181 163 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 163 Y C 2.673 178.605 175.900 0.054 0.000 1.146 163 Y CA 2.342 60.468 58.100 0.043 0.000 1.164 163 Y CB -1.005 37.481 38.460 0.043 0.000 0.982 163 Y HN 0.307 nan 8.280 nan 0.000 0.515 164 H N -0.180 118.885 119.070 -0.009 0.000 2.253 164 H HA -0.207 4.350 4.556 0.001 0.000 0.296 164 H C 2.161 177.419 175.328 -0.117 0.000 1.074 164 H CA 2.821 58.819 56.048 -0.084 0.000 1.263 164 H CB -0.708 29.057 29.762 0.005 0.000 1.363 164 H HN 0.361 nan 8.280 nan 0.000 0.489 165 L N -0.089 121.095 121.223 -0.066 0.000 2.021 165 L HA -0.233 4.108 4.340 0.001 0.000 0.215 165 L C 2.667 179.442 176.870 -0.160 0.000 1.074 165 L CA 1.858 56.633 54.840 -0.109 0.000 0.760 165 L CB -0.580 41.485 42.059 0.010 0.000 0.889 165 L HN 0.374 nan 8.230 nan 0.000 0.433 166 E N 0.410 120.528 120.200 -0.138 0.000 2.070 166 E HA -0.226 4.125 4.350 0.001 0.000 0.197 166 E C 2.009 178.482 176.600 -0.211 0.000 1.004 166 E CA 1.426 57.742 56.400 -0.140 0.000 0.805 166 E CB -0.116 29.519 29.700 -0.108 0.000 0.744 166 E HN 0.326 nan 8.360 nan 0.000 0.451 167 N N 0.207 118.704 118.700 -0.339 0.000 2.142 167 N HA -0.176 4.565 4.740 0.001 0.000 0.186 167 N C 1.740 177.096 175.510 -0.257 0.000 1.023 167 N CA 1.236 54.090 53.050 -0.327 0.000 0.852 167 N CB -0.250 37.981 38.487 -0.427 0.000 0.998 167 N HN 0.352 nan 8.380 nan 0.000 0.424 168 E N 0.621 120.632 120.200 -0.315 0.000 2.058 168 E HA -0.131 4.219 4.350 0.001 0.000 0.194 168 E C 1.855 178.366 176.600 -0.149 0.000 0.997 168 E CA 1.066 57.317 56.400 -0.249 0.000 0.801 168 E CB 0.112 29.636 29.700 -0.293 0.000 0.746 168 E HN 0.002 nan 8.360 nan 0.000 0.450 169 V N 1.183 121.019 119.914 -0.130 0.000 2.287 169 V HA -0.300 3.820 4.120 0.001 0.000 0.248 169 V C 2.456 178.505 176.094 -0.075 0.000 1.053 169 V CA 1.880 64.130 62.300 -0.085 0.000 1.027 169 V CB -0.865 30.917 31.823 -0.069 0.000 0.646 169 V HN 0.489 nan 8.190 nan 0.000 0.447 170 A N -0.151 122.616 122.820 -0.088 0.000 1.908 170 A HA -0.287 4.034 4.320 0.001 0.000 0.218 170 A C 2.381 179.927 177.584 -0.064 0.000 1.181 170 A CA 2.267 54.262 52.037 -0.071 0.000 0.627 170 A CB -0.562 18.390 19.000 -0.080 0.000 0.818 170 A HN 0.510 nan 8.150 nan 0.000 0.445 171 R N -0.365 120.088 120.500 -0.078 0.000 2.070 171 R HA -0.054 4.287 4.340 0.001 0.000 0.233 171 R C 2.064 178.334 176.300 -0.049 0.000 1.137 171 R CA 1.660 57.722 56.100 -0.063 0.000 0.945 171 R CB -0.465 29.789 30.300 -0.075 0.000 0.845 171 R HN 0.512 nan 8.270 nan 0.000 0.430 172 L N 0.758 121.950 121.223 -0.052 0.000 2.079 172 L HA -0.210 4.131 4.340 0.001 0.000 0.210 172 L C 2.549 179.400 176.870 -0.031 0.000 1.081 172 L CA 1.553 56.370 54.840 -0.039 0.000 0.752 172 L CB -0.466 41.569 42.059 -0.039 0.000 0.896 172 L HN 0.224 nan 8.230 nan 0.000 0.433 173 K N 0.624 121.003 120.400 -0.034 0.000 2.103 173 K HA -0.226 4.094 4.320 0.001 0.000 0.207 173 K C 2.188 178.775 176.600 -0.023 0.000 1.048 173 K CA 1.856 58.127 56.287 -0.027 0.000 0.930 173 K CB -0.088 32.395 32.500 -0.028 0.000 0.716 173 K HN 0.438 nan 8.250 nan 0.000 0.444 174 K N 0.428 120.812 120.400 -0.026 0.000 2.076 174 K HA -0.093 4.228 4.320 0.001 0.000 0.204 174 K C 1.959 178.548 176.600 -0.018 0.000 1.051 174 K CA 0.869 57.143 56.287 -0.021 0.000 0.949 174 K CB -0.195 32.292 32.500 -0.023 0.000 0.726 174 K HN -0.118 nan 8.250 nan 0.000 0.443 175 L N 1.586 122.797 121.223 -0.020 0.000 2.042 175 L HA -0.127 4.214 4.340 0.001 0.000 0.210 175 L C 2.444 179.305 176.870 -0.014 0.000 1.076 175 L CA 1.174 56.004 54.840 -0.017 0.000 0.749 175 L CB -0.883 41.166 42.059 -0.018 0.000 0.893 175 L HN 0.279 nan 8.230 nan 0.000 0.432 176 L N -0.494 120.720 121.223 -0.015 0.000 2.083 176 L HA -0.199 4.141 4.340 0.001 0.000 0.209 176 L C 2.465 179.329 176.870 -0.011 0.000 1.083 176 L CA 1.703 56.535 54.840 -0.012 0.000 0.752 176 L CB -0.637 41.414 42.059 -0.014 0.000 0.899 176 L HN 0.440 nan 8.230 nan 0.000 0.433 177 E N -0.586 119.607 120.200 -0.012 0.000 2.072 177 E HA -0.241 4.110 4.350 0.001 0.000 0.191 177 E C 2.291 178.886 176.600 -0.008 0.000 0.985 177 E CA 1.025 57.419 56.400 -0.010 0.000 0.801 177 E CB -0.033 29.661 29.700 -0.010 0.000 0.750 177 E HN 0.513 nan 8.360 nan 0.000 0.452 178 R N 0.088 120.583 120.500 -0.009 0.000 2.073 178 R HA -0.095 4.245 4.340 0.001 0.000 0.234 178 R C 2.381 178.677 176.300 -0.007 0.000 1.134 178 R CA 1.231 57.327 56.100 -0.008 0.000 0.952 178 R CB -0.358 29.937 30.300 -0.008 0.000 0.850 178 R HN 0.137 nan 8.270 nan 0.000 0.433 179 A N 0.994 123.810 122.820 -0.007 0.000 2.172 179 A HA -0.135 4.185 4.320 0.001 0.000 0.216 179 A C 1.449 179.030 177.584 -0.005 0.000 1.154 179 A CA 1.143 53.177 52.037 -0.006 0.000 0.701 179 A CB -0.136 18.860 19.000 -0.007 0.000 0.789 179 A HN 0.344 nan 8.150 nan 0.000 0.465 180 E N -0.938 119.259 120.200 -0.006 0.000 2.476 180 E HA 0.002 4.352 4.350 0.001 0.000 0.199 180 E C 1.190 177.788 176.600 -0.004 0.000 1.021 180 E CA -0.011 56.386 56.400 -0.005 0.000 0.907 180 E CB 0.220 29.917 29.700 -0.005 0.000 0.974 180 E HN 0.501 nan 8.360 nan 0.000 0.489 181 E N 0.680 120.877 120.200 -0.005 0.000 2.166 181 E HA -0.022 4.329 4.350 0.001 0.000 0.192 181 E C 1.877 178.475 176.600 -0.003 0.000 0.967 181 E CA 0.367 56.765 56.400 -0.004 0.000 0.840 181 E CB 0.109 29.807 29.700 -0.004 0.000 0.795 181 E HN 0.099 nan 8.360 nan 0.000 0.470 182 R N 0.795 121.293 120.500 -0.004 0.000 2.090 182 R HA 0.057 4.397 4.340 0.001 0.000 0.228 182 R C 1.737 178.036 176.300 -0.003 0.000 1.110 182 R CA 1.040 57.138 56.100 -0.003 0.000 0.973 182 R CB -0.003 30.295 30.300 -0.003 0.000 0.869 182 R HN 0.027 nan 8.270 nan 0.000 0.440 183 A N -0.349 122.469 122.820 -0.003 0.000 2.261 183 A HA 0.089 4.410 4.320 0.001 0.000 0.208 183 A C 1.408 178.990 177.584 -0.002 0.000 1.223 183 A CA 1.194 53.229 52.037 -0.003 0.000 0.833 183 A CB -0.222 18.776 19.000 -0.003 0.000 0.830 183 A HN 0.626 nan 8.150 nan 0.000 0.483 184 E N -2.191 118.007 120.200 -0.002 0.000 2.399 184 E HA 0.412 4.762 4.350 0.001 0.000 0.206 184 E C 1.702 178.301 176.600 -0.002 0.000 0.812 184 E CA 0.705 57.104 56.400 -0.002 0.000 1.138 184 E CB -0.908 28.791 29.700 -0.002 0.000 1.140 184 E HN 1.007 nan 8.360 nan 0.000 0.536 185 L N 0.333 121.555 121.223 -0.002 0.000 2.599 185 L HA 0.537 4.878 4.340 0.001 0.000 0.230 185 L C 2.287 179.156 176.870 -0.001 0.000 1.141 185 L CA 1.988 56.827 54.840 -0.002 0.000 0.877 185 L CB -0.410 41.648 42.059 -0.002 0.000 1.009 185 L HN 0.397 nan 8.230 nan 0.000 0.447 186 S N -2.372 113.328 115.700 -0.001 0.000 2.701 186 S HA 0.126 4.596 4.470 0.001 0.000 0.242 186 S C 1.394 175.993 174.600 -0.001 0.000 1.025 186 S CA 0.536 58.735 58.200 -0.001 0.000 1.016 186 S CB 0.236 63.435 63.200 -0.001 0.000 0.977 186 S HN 0.768 nan 8.310 nan 0.000 0.546 187 E N -0.389 119.810 120.200 -0.001 0.000 2.473 187 E HA 0.255 4.605 4.350 0.001 0.000 0.204 187 E C 1.520 178.120 176.600 -0.001 0.000 0.994 187 E CA 0.565 56.965 56.400 -0.001 0.000 0.945 187 E CB 0.038 29.738 29.700 -0.001 0.000 0.990 187 E HN 0.516 nan 8.360 nan 0.000 0.493 188 G N 0.650 109.449 108.800 -0.001 0.000 2.641 188 G HA2 -0.090 3.871 3.960 0.001 0.000 0.207 188 G HA3 -0.090 3.871 3.960 0.001 0.000 0.207 188 G C 1.436 176.336 174.900 -0.000 0.000 1.137 188 G CA -0.060 45.040 45.100 -0.001 0.000 0.824 188 G HN 0.029 nan 8.290 nan 0.000 0.547 189 K N -0.111 120.289 120.400 -0.000 0.000 2.280 189 K HA -0.059 4.262 4.320 0.001 0.000 0.202 189 K C 1.718 178.318 176.600 0.000 0.000 1.047 189 K CA 0.984 57.271 56.287 -0.000 0.000 0.942 189 K CB -0.240 32.260 32.500 -0.000 0.000 0.739 189 K HN 0.317 nan 8.250 nan 0.000 0.457 190 C N -0.462 118.838 119.300 -0.000 0.000 2.791 190 C HA 0.421 4.881 4.460 0.001 0.000 0.270 190 C C 1.901 176.891 174.990 0.000 0.000 1.257 190 C CA 0.214 59.232 59.018 0.000 0.000 1.699 190 C CB -0.522 27.218 27.740 -0.000 0.000 1.904 190 C HN 0.499 nan 8.230 nan 0.000 0.603 191 A N -0.352 122.468 122.820 0.000 0.000 2.085 191 A HA 0.096 4.417 4.320 0.001 0.000 0.208 191 A C 2.116 179.700 177.584 0.000 0.000 1.191 191 A CA 0.840 52.877 52.037 0.000 0.000 0.799 191 A CB -0.422 18.578 19.000 -0.000 0.000 0.877 191 A HN 0.658 nan 8.150 nan 0.000 0.473 192 E N 0.281 120.481 120.200 0.001 0.000 2.042 192 E HA -0.046 4.305 4.350 0.001 0.000 0.189 192 E C 1.779 178.380 176.600 0.001 0.000 0.974 192 E CA 0.614 57.014 56.400 0.001 0.000 0.806 192 E CB -0.179 29.522 29.700 0.001 0.000 0.769 192 E HN 0.527 nan 8.360 nan 0.000 0.451 193 L N 1.119 122.342 121.223 0.001 0.000 2.127 193 L HA -0.181 4.159 4.340 0.001 0.000 0.211 193 L C 2.605 179.476 176.870 0.001 0.000 1.089 193 L CA 1.441 56.282 54.840 0.001 0.000 0.757 193 L CB -0.439 41.620 42.059 0.001 0.000 0.899 193 L HN 0.309 nan 8.230 nan 0.000 0.434 194 E N -0.072 120.129 120.200 0.001 0.000 2.401 194 E HA -0.267 4.084 4.350 0.001 0.000 0.199 194 E C 1.844 178.444 176.600 0.001 0.000 1.023 194 E CA 1.054 57.455 56.400 0.001 0.000 0.859 194 E CB 0.303 30.003 29.700 0.001 0.000 0.780 194 E HN 0.408 nan 8.360 nan 0.000 0.523 195 E N 0.023 120.224 120.200 0.002 0.000 2.207 195 E HA -0.008 4.342 4.350 0.001 0.000 0.197 195 E C 2.004 178.606 176.600 0.002 0.000 0.914 195 E CA 1.541 57.942 56.400 0.002 0.000 0.914 195 E CB -0.450 29.251 29.700 0.001 0.000 0.893 195 E HN 0.204 nan 8.360 nan 0.000 0.479 196 E N 1.379 121.580 120.200 0.002 0.000 2.169 196 E HA -0.244 4.106 4.350 0.001 0.000 0.202 196 E C 1.922 178.524 176.600 0.003 0.000 1.016 196 E CA 1.791 58.192 56.400 0.003 0.000 0.817 196 E CB -1.175 28.526 29.700 0.002 0.000 0.736 196 E HN 0.286 nan 8.360 nan 0.000 0.462 197 L N 0.446 121.670 121.223 0.003 0.000 1.973 197 L HA 0.075 4.415 4.340 0.001 0.000 0.208 197 L C 2.929 179.801 176.870 0.004 0.000 1.073 197 L CA 3.810 58.652 54.840 0.003 0.000 0.746 197 L CB -0.989 41.072 42.059 0.003 0.000 0.891 197 L HN 0.378 nan 8.230 nan 0.000 0.433 198 K N -1.154 119.248 120.400 0.003 0.000 2.189 198 K HA -0.221 4.100 4.320 0.001 0.000 0.207 198 K C 1.914 178.516 176.600 0.004 0.000 1.046 198 K CA 2.495 58.783 56.287 0.003 0.000 0.928 198 K CB -2.097 30.404 32.500 0.002 0.000 0.720 198 K HN 0.688 nan 8.250 nan 0.000 0.458 199 T N 0.052 114.608 114.554 0.004 0.000 2.706 199 T HA -0.040 4.311 4.350 0.001 0.000 0.255 199 T C 2.038 176.742 174.700 0.006 0.000 1.048 199 T CA 1.308 63.411 62.100 0.005 0.000 1.153 199 T CB -0.154 68.716 68.868 0.004 0.000 0.865 199 T HN 0.198 nan 8.240 nan 0.000 0.414 200 V N 1.919 121.837 119.914 0.006 0.000 3.241 200 V HA -0.006 4.114 4.120 0.001 0.000 0.269 200 V C 2.720 178.819 176.094 0.008 0.000 1.151 200 V CA 1.937 64.241 62.300 0.007 0.000 1.158 200 V CB -1.782 30.045 31.823 0.006 0.000 0.764 200 V HN 0.773 nan 8.190 nan 0.000 0.508 201 T N -1.233 113.325 114.554 0.007 0.000 3.057 201 T HA 0.045 4.396 4.350 0.001 0.000 0.254 201 T C 1.746 176.450 174.700 0.008 0.000 1.094 201 T CA 1.316 63.420 62.100 0.007 0.000 1.088 201 T CB -0.457 68.415 68.868 0.005 0.000 0.934 201 T HN 0.541 nan 8.240 nan 0.000 0.497 202 N N 0.995 119.699 118.700 0.007 0.000 2.439 202 N HA 0.143 4.884 4.740 0.001 0.000 0.176 202 N C 1.826 177.341 175.510 0.010 0.000 1.029 202 N CA 1.027 54.081 53.050 0.007 0.000 0.886 202 N CB -0.986 37.504 38.487 0.005 0.000 1.057 202 N HN 0.679 nan 8.380 nan 0.000 0.437 203 N N 0.511 119.217 118.700 0.011 0.000 2.482 203 N HA 0.384 5.124 4.740 0.001 0.000 0.220 203 N C 1.013 176.534 175.510 0.018 0.000 1.255 203 N CA 0.733 53.791 53.050 0.014 0.000 0.850 203 N CB -0.299 38.196 38.487 0.012 0.000 1.127 203 N HN 0.507 nan 8.380 nan 0.000 0.475 204 L N -1.656 119.577 121.223 0.017 0.000 3.337 204 L HA 0.178 4.519 4.340 0.001 0.000 0.313 204 L C 1.818 178.700 176.870 0.021 0.000 1.071 204 L CA 1.019 55.871 54.840 0.021 0.000 1.192 204 L CB -0.379 41.690 42.059 0.016 0.000 1.895 204 L HN 0.436 nan 8.230 nan 0.000 0.596 205 K N -0.541 119.869 120.400 0.016 0.000 2.228 205 K HA -0.018 4.303 4.320 0.001 0.000 0.202 205 K C 1.854 178.462 176.600 0.013 0.000 1.051 205 K CA 1.632 57.927 56.287 0.013 0.000 0.960 205 K CB -0.096 32.409 32.500 0.008 0.000 0.743 205 K HN 0.137 nan 8.250 nan 0.000 0.458 206 S N 1.047 116.755 115.700 0.014 0.000 2.348 206 S HA 0.061 4.532 4.470 0.001 0.000 0.219 206 S C 1.882 176.494 174.600 0.020 0.000 1.033 206 S CA 0.334 58.540 58.200 0.010 0.000 0.974 206 S CB -0.325 62.881 63.200 0.009 0.000 0.868 206 S HN 0.372 nan 8.310 nan 0.000 0.459 207 L N 1.099 122.346 121.223 0.040 0.000 2.189 207 L HA -0.166 4.174 4.340 0.001 0.000 0.214 207 L C 2.401 179.324 176.870 0.089 0.000 1.097 207 L CA 1.504 56.390 54.840 0.076 0.000 0.764 207 L CB -0.378 41.727 42.059 0.077 0.000 0.900 207 L HN 0.497 nan 8.230 nan 0.000 0.436 208 E N -0.742 119.491 120.200 0.054 0.000 2.102 208 E HA -0.080 4.271 4.350 0.001 0.000 0.190 208 E C 2.277 178.894 176.600 0.028 0.000 0.971 208 E CA 0.792 57.223 56.400 0.051 0.000 0.821 208 E CB -0.088 29.634 29.700 0.035 0.000 0.777 208 E HN 0.464 nan 8.360 nan 0.000 0.460 209 A N 1.336 124.160 122.820 0.007 0.000 1.972 209 A HA -0.182 4.139 4.320 0.001 0.000 0.219 209 A C 1.983 179.539 177.584 -0.047 0.000 1.169 209 A CA 1.218 53.246 52.037 -0.014 0.000 0.635 209 A CB -0.127 18.863 19.000 -0.017 0.000 0.810 209 A HN 0.079 nan 8.150 nan 0.000 0.446 210 Q N -1.098 118.663 119.800 -0.065 0.000 2.392 210 Q HA 0.293 4.634 4.340 0.001 0.000 0.203 210 Q C 2.000 177.827 176.000 -0.289 0.000 0.917 210 Q CA 0.809 56.498 55.803 -0.191 0.000 0.939 210 Q CB -0.206 28.419 28.738 -0.188 0.000 1.063 210 Q HN 0.648 nan 8.270 nan 0.000 0.516 211 A N 1.291 124.112 122.820 0.001 0.000 1.897 211 A HA -0.175 4.146 4.320 0.001 0.000 0.215 211 A C 2.068 179.747 177.584 0.157 0.000 1.181 211 A CA 1.653 53.847 52.037 0.262 0.000 0.620 211 A CB -0.229 18.893 19.000 0.205 0.000 0.821 211 A HN 0.285 nan 8.150 nan 0.000 0.443 212 E N 0.756 120.983 120.200 0.045 0.000 2.204 212 E HA -0.193 4.157 4.350 0.001 0.000 0.195 212 E C 1.713 178.310 176.600 -0.004 0.000 0.990 212 E CA 1.808 58.226 56.400 0.030 0.000 0.821 212 E CB -0.381 29.323 29.700 0.007 0.000 0.750 212 E HN 0.570 nan 8.360 nan 0.000 0.477 213 K N -1.126 119.213 120.400 -0.102 0.000 2.555 213 K HA -0.077 4.244 4.320 0.001 0.000 0.193 213 K C 0.502 177.012 176.600 -0.151 0.000 1.032 213 K CA 0.475 56.667 56.287 -0.159 0.000 1.004 213 K CB -0.046 32.304 32.500 -0.250 0.000 0.804 213 K HN 0.203 nan 8.250 nan 0.000 0.496 214 Y N -1.091 119.227 120.300 0.030 0.000 2.478 214 Y HA 0.065 4.616 4.550 0.001 0.000 0.261 214 Y C 2.418 178.347 175.900 0.049 0.000 1.127 214 Y CA 0.259 58.386 58.100 0.045 0.000 1.288 214 Y CB 0.397 38.878 38.460 0.034 0.000 1.084 214 Y HN 0.092 nan 8.280 nan 0.000 0.530 215 S N -0.607 115.193 115.700 0.167 0.000 2.444 215 S HA -0.107 4.364 4.470 0.001 0.000 0.223 215 S C 1.954 176.600 174.600 0.078 0.000 1.054 215 S CA 0.717 58.983 58.200 0.111 0.000 0.947 215 S CB -0.109 63.138 63.200 0.079 0.000 0.850 215 S HN 0.310 nan 8.310 nan 0.000 0.527 216 Q N 1.181 121.009 119.800 0.046 0.000 2.291 216 Q HA 0.055 4.395 4.340 0.001 0.000 0.206 216 Q C 1.955 177.961 176.000 0.011 0.000 0.976 216 Q CA 1.336 57.150 55.803 0.018 0.000 0.875 216 Q CB -0.132 28.603 28.738 -0.006 0.000 0.927 216 Q HN 0.256 nan 8.270 nan 0.000 0.450 217 K N 0.278 120.700 120.400 0.038 0.000 2.137 217 K HA -0.034 4.286 4.320 0.001 0.000 0.202 217 K C 1.654 178.329 176.600 0.125 0.000 1.052 217 K CA 1.051 57.349 56.287 0.020 0.000 0.961 217 K CB 0.115 32.665 32.500 0.083 0.000 0.741 217 K HN 0.392 nan 8.250 nan 0.000 0.452 218 E N 0.681 121.004 120.200 0.205 0.000 2.160 218 E HA -0.182 4.169 4.350 0.001 0.000 0.195 218 E C 1.287 177.984 176.600 0.162 0.000 0.991 218 E CA 1.085 57.628 56.400 0.238 0.000 0.810 218 E CB 0.052 29.842 29.700 0.150 0.000 0.742 218 E HN 0.253 nan 8.360 nan 0.000 0.466 219 D N 0.641 121.094 120.400 0.088 0.000 2.117 219 D HA -0.107 4.534 4.640 0.001 0.000 0.198 219 D C 1.688 178.008 176.300 0.033 0.000 0.982 219 D CA 1.080 55.111 54.000 0.052 0.000 0.828 219 D CB -0.027 40.789 40.800 0.027 0.000 0.967 219 D HN 0.106 nan 8.370 nan 0.000 0.464 220 K N -0.459 119.933 120.400 -0.013 0.000 2.103 220 K HA -0.091 4.230 4.320 0.001 0.000 0.204 220 K C 2.109 178.687 176.600 -0.036 0.000 1.052 220 K CA 0.563 56.810 56.287 -0.066 0.000 0.945 220 K CB -0.130 32.274 32.500 -0.160 0.000 0.722 220 K HN 0.145 nan 8.250 nan 0.000 0.443 221 Y N 1.954 122.262 120.300 0.014 0.000 2.181 221 Y HA -0.183 4.367 4.550 0.001 0.000 0.288 221 Y C 2.020 177.927 175.900 0.011 0.000 1.146 221 Y CA 1.309 59.417 58.100 0.014 0.000 1.164 221 Y CB -0.180 38.292 38.460 0.019 0.000 0.982 221 Y HN 0.140 nan 8.280 nan 0.000 0.515 222 E N -0.677 119.629 120.200 0.176 0.000 2.152 222 E HA -0.206 4.144 4.350 0.001 0.000 0.192 222 E C 1.999 178.638 176.600 0.065 0.000 0.983 222 E CA 1.081 57.541 56.400 0.099 0.000 0.818 222 E CB 0.007 29.752 29.700 0.075 0.000 0.758 222 E HN 0.319 nan 8.360 nan 0.000 0.467 223 E N 1.132 121.363 120.200 0.051 0.000 2.072 223 E HA -0.184 4.166 4.350 0.001 0.000 0.190 223 E C 1.877 178.495 176.600 0.030 0.000 0.982 223 E CA 1.017 57.434 56.400 0.029 0.000 0.803 223 E CB 0.053 29.760 29.700 0.012 0.000 0.755 223 E HN 0.054 nan 8.360 nan 0.000 0.453 224 E N 0.351 120.575 120.200 0.039 0.000 2.051 224 E HA -0.152 4.198 4.350 0.001 0.000 0.192 224 E C 2.215 178.844 176.600 0.048 0.000 0.991 224 E CA 1.154 57.578 56.400 0.040 0.000 0.799 224 E CB -0.284 29.449 29.700 0.055 0.000 0.748 224 E HN 0.412 nan 8.360 nan 0.000 0.449 225 I N 0.869 121.478 120.570 0.066 0.000 2.361 225 I HA -0.251 3.920 4.170 0.001 0.000 0.251 225 I C 2.570 178.708 176.117 0.034 0.000 1.133 225 I CA 0.849 62.180 61.300 0.051 0.000 1.413 225 I CB -0.188 37.845 38.000 0.055 0.000 1.073 225 I HN -0.019 nan 8.210 nan 0.000 0.424 226 K N 1.001 121.420 120.400 0.032 0.000 2.007 226 K HA -0.085 4.236 4.320 0.001 0.000 0.206 226 K C 2.084 178.695 176.600 0.017 0.000 1.047 226 K CA 1.285 57.585 56.287 0.022 0.000 0.937 226 K CB -0.406 32.106 32.500 0.020 0.000 0.718 226 K HN 0.130 nan 8.250 nan 0.000 0.438 227 V N 1.997 121.921 119.914 0.017 0.000 2.392 227 V HA -0.246 3.875 4.120 0.001 0.000 0.249 227 V C 2.526 178.629 176.094 0.014 0.000 1.059 227 V CA 1.474 63.782 62.300 0.013 0.000 1.051 227 V CB -0.382 31.448 31.823 0.011 0.000 0.658 227 V HN 0.220 nan 8.190 nan 0.000 0.455 228 L N -0.543 120.691 121.223 0.019 0.000 2.056 228 L HA -0.130 4.211 4.340 0.001 0.000 0.207 228 L C 2.670 179.549 176.870 0.015 0.000 1.078 228 L CA 1.534 56.385 54.840 0.018 0.000 0.749 228 L CB -0.577 41.496 42.059 0.023 0.000 0.901 228 L HN 0.286 nan 8.230 nan 0.000 0.433 229 S N -0.159 115.550 115.700 0.015 0.000 2.359 229 S HA -0.217 4.254 4.470 0.001 0.000 0.224 229 S C 1.522 176.128 174.600 0.010 0.000 1.035 229 S CA 1.686 59.893 58.200 0.012 0.000 1.018 229 S CB -0.308 62.899 63.200 0.012 0.000 0.876 229 S HN 0.431 nan 8.310 nan 0.000 0.448 230 D N 0.902 121.307 120.400 0.009 0.000 2.117 230 D HA -0.044 4.597 4.640 0.001 0.000 0.197 230 D C 2.010 178.313 176.300 0.006 0.000 0.987 230 D CA 1.036 55.039 54.000 0.006 0.000 0.829 230 D CB -0.146 40.657 40.800 0.005 0.000 0.961 230 D HN 0.322 nan 8.370 nan 0.000 0.460 231 K N -0.194 120.211 120.400 0.007 0.000 2.057 231 K HA -0.114 4.207 4.320 0.001 0.000 0.207 231 K C 1.990 178.595 176.600 0.009 0.000 1.049 231 K CA 0.446 56.737 56.287 0.007 0.000 0.931 231 K CB -0.219 32.286 32.500 0.009 0.000 0.714 231 K HN 0.060 nan 8.250 nan 0.000 0.440 232 L N 1.964 123.193 121.223 0.010 0.000 2.017 232 L HA -0.188 4.153 4.340 0.001 0.000 0.208 232 L C 1.990 178.867 176.870 0.011 0.000 1.073 232 L CA 1.842 56.689 54.840 0.011 0.000 0.745 232 L CB -0.292 41.773 42.059 0.011 0.000 0.894 232 L HN 0.011 nan 8.230 nan 0.000 0.432 233 K N -0.574 119.831 120.400 0.009 0.000 2.009 233 K HA -0.261 4.060 4.320 0.001 0.000 0.210 233 K C 2.152 178.756 176.600 0.008 0.000 1.049 233 K CA 1.979 58.271 56.287 0.008 0.000 0.929 233 K CB -0.229 32.274 32.500 0.005 0.000 0.714 233 K HN 0.426 nan 8.250 nan 0.000 0.440 234 E N -0.031 120.172 120.200 0.004 0.000 2.160 234 E HA -0.214 4.137 4.350 0.001 0.000 0.195 234 E C 1.724 178.330 176.600 0.009 0.000 0.991 234 E CA 1.078 57.479 56.400 0.002 0.000 0.810 234 E CB 0.001 29.699 29.700 -0.002 0.000 0.742 234 E HN 0.370 nan 8.360 nan 0.000 0.466 235 A N 0.759 123.587 122.820 0.013 0.000 1.929 235 A HA -0.170 4.151 4.320 0.001 0.000 0.216 235 A C 1.879 179.478 177.584 0.025 0.000 1.176 235 A CA 1.309 53.357 52.037 0.019 0.000 0.628 235 A CB -0.304 18.706 19.000 0.016 0.000 0.816 235 A HN 0.252 nan 8.150 nan 0.000 0.444 236 E N -0.863 119.350 120.200 0.023 0.000 2.152 236 E HA -0.095 4.256 4.350 0.001 0.000 0.192 236 E C 1.945 178.568 176.600 0.038 0.000 0.983 236 E CA 1.356 57.773 56.400 0.027 0.000 0.818 236 E CB -0.200 29.513 29.700 0.021 0.000 0.758 236 E HN 0.563 nan 8.360 nan 0.000 0.467 237 T N 0.852 115.426 114.554 0.034 0.000 2.737 237 T HA -0.153 4.197 4.350 0.001 0.000 0.265 237 T C 1.833 176.579 174.700 0.077 0.000 1.038 237 T CA 0.997 63.123 62.100 0.043 0.000 1.144 237 T CB -0.125 68.751 68.868 0.013 0.000 0.866 237 T HN 0.113 nan 8.240 nan 0.000 0.434 238 R N 0.776 121.313 120.500 0.060 0.000 2.127 238 R HA -0.060 4.281 4.340 0.001 0.000 0.238 238 R C 2.398 178.771 176.300 0.123 0.000 1.134 238 R CA 1.381 57.535 56.100 0.090 0.000 0.975 238 R CB -0.309 30.023 30.300 0.054 0.000 0.865 238 R HN 0.386 nan 8.270 nan 0.000 0.447 239 A N 0.515 123.385 122.820 0.083 0.000 1.855 239 A HA -0.114 4.206 4.320 0.001 0.000 0.213 239 A C 1.937 179.563 177.584 0.071 0.000 1.195 239 A CA 1.193 53.269 52.037 0.065 0.000 0.610 239 A CB -0.441 18.583 19.000 0.041 0.000 0.837 239 A HN 0.328 nan 8.150 nan 0.000 0.444 240 E N -0.620 119.628 120.200 0.080 0.000 2.070 240 E HA -0.195 4.155 4.350 0.001 0.000 0.197 240 E C 1.619 178.282 176.600 0.105 0.000 1.004 240 E CA 1.439 57.885 56.400 0.076 0.000 0.805 240 E CB -0.473 29.274 29.700 0.078 0.000 0.744 240 E HN 0.536 nan 8.360 nan 0.000 0.451 241 F N 0.467 120.417 119.950 0.001 0.000 2.095 241 F HA -0.177 4.351 4.527 0.001 0.000 0.298 241 F C 2.058 177.858 175.800 0.001 0.000 1.104 241 F CA 1.693 59.693 58.000 0.001 0.000 1.232 241 F CB -0.754 38.247 39.000 0.001 0.000 0.987 241 F HN 0.083 nan 8.300 nan 0.000 0.475 242 A N -0.259 122.558 122.820 -0.005 0.000 1.933 242 A HA -0.197 4.124 4.320 0.001 0.000 0.218 242 A C 2.126 179.633 177.584 -0.128 0.000 1.175 242 A CA 1.888 53.866 52.037 -0.099 0.000 0.628 242 A CB -0.835 18.172 19.000 0.010 0.000 0.814 242 A HN 0.541 nan 8.150 nan 0.000 0.444 243 E N -0.806 119.351 120.200 -0.072 0.000 2.107 243 E HA -0.109 4.242 4.350 0.001 0.000 0.191 243 E C 2.334 178.879 176.600 -0.092 0.000 0.982 243 E CA 0.669 57.031 56.400 -0.063 0.000 0.809 243 E CB -0.107 29.577 29.700 -0.026 0.000 0.756 243 E HN 0.496 nan 8.360 nan 0.000 0.459 244 R N 0.328 120.758 120.500 -0.115 0.000 2.083 244 R HA -0.116 4.225 4.340 0.001 0.000 0.237 244 R C 2.510 178.704 176.300 -0.177 0.000 1.137 244 R CA 1.553 57.580 56.100 -0.122 0.000 0.951 244 R CB -0.182 30.048 30.300 -0.116 0.000 0.851 244 R HN 0.044 nan 8.270 nan 0.000 0.434 245 S N 0.173 115.692 115.700 -0.301 0.000 2.359 245 S HA -0.136 4.334 4.470 0.001 0.000 0.224 245 S C 2.044 176.547 174.600 -0.162 0.000 1.035 245 S CA 1.438 59.462 58.200 -0.294 0.000 1.018 245 S CB -0.238 62.711 63.200 -0.418 0.000 0.876 245 S HN 0.104 nan 8.310 nan 0.000 0.448 246 V N 1.635 121.472 119.914 -0.128 0.000 2.407 246 V HA -0.192 3.929 4.120 0.001 0.000 0.248 246 V C 2.503 178.558 176.094 -0.065 0.000 1.055 246 V CA 2.087 64.339 62.300 -0.081 0.000 1.049 246 V CB -1.288 30.499 31.823 -0.061 0.000 0.662 246 V HN 0.521 nan 8.190 nan 0.000 0.455 247 T N -0.467 114.047 114.554 -0.067 0.000 2.708 247 T HA -0.192 4.158 4.350 0.001 0.000 0.266 247 T C 1.951 176.621 174.700 -0.049 0.000 1.037 247 T CA 1.485 63.555 62.100 -0.050 0.000 1.146 247 T CB -0.187 68.654 68.868 -0.045 0.000 0.865 247 T HN 0.476 nan 8.240 nan 0.000 0.435 248 K N 0.717 121.079 120.400 -0.064 0.000 2.026 248 K HA -0.003 4.317 4.320 0.001 0.000 0.208 248 K C 2.283 178.855 176.600 -0.046 0.000 1.048 248 K CA 1.133 57.387 56.287 -0.055 0.000 0.929 248 K CB -0.424 32.033 32.500 -0.072 0.000 0.713 248 K HN 0.284 nan 8.250 nan 0.000 0.439 249 L N 1.011 122.201 121.223 -0.054 0.000 2.046 249 L HA -0.196 4.144 4.340 0.001 0.000 0.208 249 L C 2.268 179.119 176.870 -0.031 0.000 1.077 249 L CA 1.364 56.179 54.840 -0.042 0.000 0.747 249 L CB -0.411 41.620 42.059 -0.047 0.000 0.896 249 L HN 0.221 nan 8.230 nan 0.000 0.432 250 E N 0.101 120.281 120.200 -0.033 0.000 2.110 250 E HA -0.270 4.081 4.350 0.001 0.000 0.193 250 E C 2.143 178.730 176.600 -0.022 0.000 0.988 250 E CA 1.214 57.598 56.400 -0.026 0.000 0.804 250 E CB -0.003 29.681 29.700 -0.027 0.000 0.745 250 E HN 0.342 nan 8.360 nan 0.000 0.458 251 K N 0.675 121.062 120.400 -0.023 0.000 2.002 251 K HA -0.136 4.185 4.320 0.001 0.000 0.209 251 K C 2.287 178.878 176.600 -0.015 0.000 1.048 251 K CA 1.657 57.933 56.287 -0.018 0.000 0.930 251 K CB -0.037 32.452 32.500 -0.018 0.000 0.714 251 K HN -0.084 nan 8.250 nan 0.000 0.438 252 S N 1.272 116.963 115.700 -0.016 0.000 2.372 252 S HA -0.191 4.280 4.470 0.001 0.000 0.227 252 S C 1.893 176.488 174.600 -0.008 0.000 1.044 252 S CA 1.693 59.887 58.200 -0.011 0.000 1.050 252 S CB -0.373 62.819 63.200 -0.013 0.000 0.901 252 S HN 0.309 nan 8.310 nan 0.000 0.447 253 I N 1.244 121.807 120.570 -0.011 0.000 2.208 253 I HA -0.246 3.924 4.170 0.001 0.000 0.245 253 I C 2.152 178.265 176.117 -0.006 0.000 1.097 253 I CA 1.465 62.760 61.300 -0.008 0.000 1.363 253 I CB -0.551 37.442 38.000 -0.011 0.000 1.051 253 I HN 0.235 nan 8.210 nan 0.000 0.413 254 D N 0.953 121.348 120.400 -0.010 0.000 2.084 254 D HA -0.191 4.449 4.640 0.001 0.000 0.194 254 D C 1.829 178.128 176.300 -0.003 0.000 0.990 254 D CA 1.267 55.261 54.000 -0.010 0.000 0.826 254 D CB -0.147 40.644 40.800 -0.015 0.000 0.971 254 D HN 0.249 nan 8.370 nan 0.000 0.453 255 D N -0.087 120.312 120.400 -0.001 0.000 2.123 255 D HA -0.134 4.507 4.640 0.001 0.000 0.196 255 D C 2.294 178.603 176.300 0.014 0.000 0.992 255 D CA 0.567 54.571 54.000 0.006 0.000 0.833 255 D CB -0.262 40.540 40.800 0.004 0.000 0.954 255 D HN 0.268 nan 8.370 nan 0.000 0.455 256 L N 1.056 122.286 121.223 0.011 0.000 2.083 256 L HA -0.143 4.198 4.340 0.001 0.000 0.209 256 L C 2.457 179.344 176.870 0.029 0.000 1.083 256 L CA 1.008 55.858 54.840 0.017 0.000 0.752 256 L CB -0.301 41.764 42.059 0.010 0.000 0.899 256 L HN -0.013 nan 8.230 nan 0.000 0.433 257 E N 0.027 120.242 120.200 0.025 0.000 2.077 257 E HA -0.221 4.130 4.350 0.001 0.000 0.193 257 E C 1.638 178.282 176.600 0.072 0.000 0.989 257 E CA 1.285 57.708 56.400 0.038 0.000 0.800 257 E CB -0.148 29.558 29.700 0.011 0.000 0.746 257 E HN 0.514 nan 8.360 nan 0.000 0.452 258 D N 1.100 121.532 120.400 0.054 0.000 2.078 258 D HA -0.148 4.493 4.640 0.001 0.000 0.193 258 D C 1.889 178.263 176.300 0.122 0.000 0.990 258 D CA 1.086 55.137 54.000 0.085 0.000 0.827 258 D CB -0.261 40.566 40.800 0.046 0.000 0.975 258 D HN 0.261 nan 8.370 nan 0.000 0.451 259 E N 0.116 120.360 120.200 0.073 0.000 2.097 259 E HA -0.187 4.163 4.350 0.001 0.000 0.196 259 E C 2.051 178.688 176.600 0.062 0.000 1.000 259 E CA 0.413 56.848 56.400 0.058 0.000 0.804 259 E CB -0.096 29.625 29.700 0.034 0.000 0.740 259 E HN 0.092 nan 8.360 nan 0.000 0.454 260 L N 0.283 121.547 121.223 0.070 0.000 2.046 260 L HA -0.180 4.160 4.340 0.001 0.000 0.208 260 L C 2.138 179.059 176.870 0.085 0.000 1.077 260 L CA 1.719 56.595 54.840 0.060 0.000 0.747 260 L CB -0.803 41.291 42.059 0.059 0.000 0.896 260 L HN 0.156 nan 8.230 nan 0.000 0.432 261 Y N -0.199 120.106 120.300 0.008 0.000 2.145 261 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 261 Y C 2.383 178.295 175.900 0.019 0.000 1.145 261 Y CA 1.966 60.074 58.100 0.013 0.000 1.148 261 Y CB -0.262 38.204 38.460 0.010 0.000 0.981 261 Y HN 0.234 nan 8.280 nan 0.000 0.507 262 A N 0.321 123.174 122.820 0.056 0.000 1.851 262 A HA -0.262 4.059 4.320 0.001 0.000 0.216 262 A C 2.147 179.689 177.584 -0.070 0.000 1.195 262 A CA 1.943 53.968 52.037 -0.020 0.000 0.622 262 A CB -0.962 18.066 19.000 0.047 0.000 0.831 262 A HN 0.539 nan 8.150 nan 0.000 0.444 263 Q N -0.124 119.662 119.800 -0.023 0.000 2.062 263 Q HA -0.233 4.108 4.340 0.001 0.000 0.209 263 Q C 2.092 178.083 176.000 -0.015 0.000 0.996 263 Q CA 2.116 57.912 55.803 -0.011 0.000 0.859 263 Q CB -0.419 28.317 28.738 -0.003 0.000 0.920 263 Q HN 0.725 nan 8.270 nan 0.000 0.415 264 K N 0.243 120.611 120.400 -0.054 0.000 2.160 264 K HA -0.134 4.186 4.320 0.001 0.000 0.206 264 K C 2.307 178.867 176.600 -0.067 0.000 1.047 264 K CA 0.887 57.152 56.287 -0.038 0.000 0.930 264 K CB -0.205 32.247 32.500 -0.079 0.000 0.720 264 K HN 0.183 nan 8.250 nan 0.000 0.450 265 L N 1.012 122.114 121.223 -0.202 0.000 1.994 265 L HA -0.223 4.118 4.340 0.001 0.000 0.208 265 L C 2.361 179.183 176.870 -0.080 0.000 1.071 265 L CA 1.491 56.214 54.840 -0.194 0.000 0.745 265 L CB -0.344 41.561 42.059 -0.257 0.000 0.892 265 L HN 0.123 nan 8.230 nan 0.000 0.431 266 K N -0.768 119.607 120.400 -0.041 0.000 2.020 266 K HA -0.283 4.037 4.320 0.001 0.000 0.212 266 K C 2.107 178.711 176.600 0.008 0.000 1.050 266 K CA 2.178 58.459 56.287 -0.010 0.000 0.929 266 K CB -0.533 31.976 32.500 0.015 0.000 0.714 266 K HN 0.177 nan 8.250 nan 0.000 0.443 267 Y N 1.905 122.171 120.300 -0.056 0.000 2.165 267 Y HA -0.322 4.229 4.550 0.001 0.000 0.286 267 Y C 2.357 178.231 175.900 -0.043 0.000 1.155 267 Y CA 1.852 59.926 58.100 -0.043 0.000 1.164 267 Y CB 0.023 38.458 38.460 -0.041 0.000 0.978 267 Y HN -0.036 nan 8.280 nan 0.000 0.513 268 K N 0.284 120.616 120.400 -0.113 0.000 2.097 268 K HA -0.190 4.130 4.320 0.001 0.000 0.206 268 K C 2.135 178.620 176.600 -0.191 0.000 1.049 268 K CA 1.035 57.216 56.287 -0.177 0.000 0.933 268 K CB -0.390 32.068 32.500 -0.070 0.000 0.717 268 K HN 0.415 nan 8.250 nan 0.000 0.442 269 A N 2.022 124.759 122.820 -0.139 0.000 1.829 269 A HA -0.190 4.131 4.320 0.001 0.000 0.216 269 A C 1.980 179.481 177.584 -0.138 0.000 1.207 269 A CA 1.783 53.752 52.037 -0.113 0.000 0.622 269 A CB -0.758 18.194 19.000 -0.079 0.000 0.846 269 A HN 0.301 nan 8.150 nan 0.000 0.447 270 I N 0.486 120.969 120.570 -0.145 0.000 2.248 270 I HA -0.215 3.955 4.170 0.001 0.000 0.248 270 I C 2.720 178.723 176.117 -0.190 0.000 1.107 270 I CA 1.961 63.179 61.300 -0.137 0.000 1.373 270 I CB -1.760 36.175 38.000 -0.107 0.000 1.055 270 I HN 0.462 nan 8.210 nan 0.000 0.418 271 S N 0.685 116.183 115.700 -0.338 0.000 2.359 271 S HA -0.236 4.234 4.470 0.001 0.000 0.223 271 S C 1.923 176.417 174.600 -0.177 0.000 1.039 271 S CA 1.862 59.844 58.200 -0.362 0.000 1.042 271 S CB -0.112 62.738 63.200 -0.583 0.000 0.915 271 S HN 0.559 nan 8.310 nan 0.000 0.439 272 E N 0.342 120.458 120.200 -0.141 0.000 2.107 272 E HA -0.103 4.248 4.350 0.001 0.000 0.191 272 E C 2.270 178.855 176.600 -0.025 0.000 0.982 272 E CA 1.101 57.462 56.400 -0.065 0.000 0.809 272 E CB -0.175 29.489 29.700 -0.059 0.000 0.756 272 E HN 0.669 nan 8.360 nan 0.000 0.459 273 E N 0.986 121.153 120.200 -0.055 0.000 2.058 273 E HA -0.190 4.161 4.350 0.001 0.000 0.194 273 E C 2.262 178.874 176.600 0.020 0.000 0.997 273 E CA 0.909 57.287 56.400 -0.037 0.000 0.801 273 E CB -0.117 29.547 29.700 -0.061 0.000 0.746 273 E HN 0.235 nan 8.360 nan 0.000 0.450 274 L N 1.141 122.356 121.223 -0.013 0.000 2.046 274 L HA -0.189 4.151 4.340 0.001 0.000 0.208 274 L C 2.526 179.404 176.870 0.014 0.000 1.077 274 L CA 1.131 55.969 54.840 -0.002 0.000 0.747 274 L CB -0.473 41.569 42.059 -0.029 0.000 0.896 274 L HN 0.221 nan 8.230 nan 0.000 0.432 275 D N -0.858 119.545 120.400 0.004 0.000 2.218 275 D HA -0.262 4.379 4.640 0.001 0.000 0.204 275 D C 1.980 178.298 176.300 0.031 0.000 0.976 275 D CA 1.004 55.008 54.000 0.006 0.000 0.853 275 D CB 0.132 40.928 40.800 -0.006 0.000 0.939 275 D HN 0.434 nan 8.370 nan 0.000 0.481 276 H N 0.560 119.610 119.070 -0.034 0.000 2.372 276 H HA 0.054 4.611 4.556 0.001 0.000 0.301 276 H C 1.819 177.134 175.328 -0.022 0.000 1.065 276 H CA 1.500 57.532 56.048 -0.026 0.000 1.364 276 H CB 0.057 29.803 29.762 -0.028 0.000 1.406 276 H HN 0.131 nan 8.280 nan 0.000 0.521 277 A N 1.545 124.453 122.820 0.146 0.000 1.933 277 A HA -0.117 4.204 4.320 0.001 0.000 0.218 277 A C 2.547 180.120 177.584 -0.018 0.000 1.175 277 A CA 1.365 53.449 52.037 0.078 0.000 0.628 277 A CB -0.791 18.257 19.000 0.080 0.000 0.814 277 A HN 0.427 nan 8.150 nan 0.000 0.444 278 L N 0.623 121.834 121.223 -0.020 0.000 1.976 278 L HA -0.148 4.193 4.340 0.001 0.000 0.209 278 L C 1.655 178.489 176.870 -0.059 0.000 1.071 278 L CA 2.325 57.147 54.840 -0.031 0.000 0.746 278 L CB -0.870 41.177 42.059 -0.020 0.000 0.890 278 L HN 0.350 nan 8.230 nan 0.000 0.432 279 N N -0.243 118.404 118.700 -0.088 0.000 2.519 279 N HA -0.181 4.560 4.740 0.001 0.000 0.186 279 N C 1.316 176.739 175.510 -0.143 0.000 1.062 279 N CA 1.198 54.184 53.050 -0.107 0.000 0.910 279 N CB -0.414 38.004 38.487 -0.114 0.000 0.958 279 N HN 0.559 nan 8.380 nan 0.000 0.445 280 D N 0.336 120.626 120.400 -0.184 0.000 2.333 280 D HA 0.069 4.710 4.640 0.001 0.000 0.208 280 D C 1.594 177.843 176.300 -0.084 0.000 0.984 280 D CA 0.086 53.983 54.000 -0.172 0.000 0.873 280 D CB 0.304 40.972 40.800 -0.220 0.000 0.935 280 D HN 0.206 nan 8.370 nan 0.000 0.521 281 M N 0.533 120.095 119.600 -0.062 0.000 2.460 281 M HA -0.070 4.411 4.480 0.001 0.000 0.263 281 M C 0.755 177.036 176.300 -0.032 0.000 1.071 281 M CA 0.794 56.072 55.300 -0.037 0.000 1.096 281 M CB -0.564 32.020 32.600 -0.027 0.000 1.408 281 M HN 0.070 nan 8.290 nan 0.000 0.463 282 T N 0.000 114.531 114.554 -0.039 0.000 3.816 282 T HA 0.000 4.351 4.350 0.001 0.000 0.228 282 T CA 0.000 62.082 62.100 -0.031 0.000 1.349 282 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658