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_D DATA FIRST_RESID 147 DATA SEQUENCE RMKQLEDKVE ELLSKNYHLE NEVARLKKLL ERAEERAELS EGKSAELEEE DATA SEQUENCE LKTVTNNLKS LEAQAEKYSQ KEDKYEEEIK VLSDKLKEAE TRAEFAERSV DATA SEQUENCE TKLEKSIDDL EDELYAQKLK YKAISEEMKQ LEDKVEELLS KNYHLENEVA DATA SEQUENCE RLKKL 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 147 R HA 0.000 nan 4.340 nan 0.000 0.208 147 R C 0.000 176.300 176.300 0.001 0.000 0.893 147 R CA 0.000 56.101 56.100 0.001 0.000 0.921 147 R CB 0.000 30.301 30.300 0.001 0.000 0.687 148 M N 1.257 120.857 119.600 0.001 0.000 1.473 148 M HA -0.011 4.467 4.480 -0.003 0.000 0.194 148 M C 0.536 176.836 176.300 0.000 0.000 0.923 148 M CA 1.045 56.345 55.300 0.000 0.000 0.796 148 M CB 0.032 32.632 32.600 -0.000 0.000 1.725 148 M HN 0.308 nan 8.290 nan 0.000 0.663 149 K N 0.232 120.632 120.400 0.000 0.000 2.459 149 K HA 0.099 4.417 4.320 -0.003 0.000 0.193 149 K C 1.043 177.643 176.600 0.001 0.000 1.030 149 K CA 1.245 57.532 56.287 -0.000 0.000 1.026 149 K CB 0.003 32.503 32.500 -0.000 0.000 0.809 149 K HN 0.597 nan 8.250 nan 0.000 0.504 150 Q N 0.184 119.985 119.800 0.001 0.000 2.302 150 Q HA 0.095 4.433 4.340 -0.003 0.000 0.202 150 Q C 1.749 177.751 176.000 0.003 0.000 0.936 150 Q CA 0.230 56.034 55.803 0.002 0.000 0.886 150 Q CB 0.289 29.028 28.738 0.002 0.000 0.986 150 Q HN 0.224 nan 8.270 nan 0.000 0.487 151 L N 0.949 122.173 121.223 0.002 0.000 2.068 151 L HA -0.093 4.245 4.340 -0.003 0.000 0.204 151 L C 2.179 179.050 176.870 0.001 0.000 1.076 151 L CA 1.490 56.331 54.840 0.002 0.000 0.753 151 L CB -1.005 41.055 42.059 0.001 0.000 0.910 151 L HN 0.288 nan 8.230 nan 0.000 0.439 152 E N 0.299 120.499 120.200 0.000 0.000 2.070 152 E HA -0.248 4.101 4.350 -0.003 0.000 0.197 152 E C 1.707 178.307 176.600 -0.000 0.000 1.004 152 E CA 1.406 57.805 56.400 -0.001 0.000 0.805 152 E CB -0.190 29.509 29.700 -0.002 0.000 0.744 152 E HN 0.470 nan 8.360 nan 0.000 0.451 153 D N 0.611 121.012 120.400 0.001 0.000 2.123 153 D HA -0.149 4.489 4.640 -0.003 0.000 0.196 153 D C 1.939 178.242 176.300 0.005 0.000 0.992 153 D CA 1.199 55.200 54.000 0.003 0.000 0.833 153 D CB -0.120 40.682 40.800 0.003 0.000 0.954 153 D HN 0.007 nan 8.370 nan 0.000 0.455 154 K N 0.672 121.075 120.400 0.006 0.000 2.057 154 K HA -0.046 4.272 4.320 -0.003 0.000 0.206 154 K C 1.953 178.558 176.600 0.008 0.000 1.050 154 K CA 0.600 56.892 56.287 0.008 0.000 0.935 154 K CB -0.474 32.031 32.500 0.007 0.000 0.715 154 K HN -0.071 nan 8.250 nan 0.000 0.439 155 V N 1.351 121.269 119.914 0.005 0.000 2.287 155 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 155 V C 2.369 178.465 176.094 0.003 0.000 1.053 155 V CA 2.317 64.620 62.300 0.004 0.000 1.027 155 V CB -0.518 31.305 31.823 0.001 0.000 0.646 155 V HN 0.518 nan 8.190 nan 0.000 0.447 156 E N -0.140 120.060 120.200 -0.000 0.000 2.097 156 E HA -0.318 4.030 4.350 -0.003 0.000 0.196 156 E C 2.293 178.895 176.600 0.003 0.000 1.000 156 E CA 1.861 58.258 56.400 -0.004 0.000 0.804 156 E CB -0.119 29.578 29.700 -0.005 0.000 0.740 156 E HN 0.735 nan 8.360 nan 0.000 0.454 157 E N 0.084 120.291 120.200 0.012 0.000 2.106 157 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 157 E C 2.221 178.841 176.600 0.033 0.000 0.984 157 E CA 0.767 57.182 56.400 0.024 0.000 0.806 157 E CB 0.011 29.725 29.700 0.023 0.000 0.750 157 E HN 0.328 nan 8.360 nan 0.000 0.458 158 L N 0.565 121.803 121.223 0.025 0.000 2.179 158 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 158 L C 2.536 179.425 176.870 0.032 0.000 1.096 158 L CA 0.398 55.256 54.840 0.030 0.000 0.779 158 L CB -0.313 41.760 42.059 0.022 0.000 0.922 158 L HN 0.237 nan 8.230 nan 0.000 0.443 159 L N -0.707 120.527 121.223 0.018 0.000 2.012 159 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 159 L C 2.762 179.644 176.870 0.020 0.000 1.073 159 L CA 1.255 56.102 54.840 0.012 0.000 0.748 159 L CB -0.555 41.497 42.059 -0.012 0.000 0.891 159 L HN 0.222 nan 8.230 nan 0.000 0.431 160 S N -0.259 115.447 115.700 0.010 0.000 2.353 160 S HA -0.258 4.210 4.470 -0.003 0.000 0.222 160 S C 1.952 176.600 174.600 0.080 0.000 1.035 160 S CA 1.712 59.916 58.200 0.006 0.000 1.025 160 S CB -0.242 62.984 63.200 0.043 0.000 0.902 160 S HN 0.315 nan 8.310 nan 0.000 0.440 161 K N 1.324 121.800 120.400 0.127 0.000 2.063 161 K HA -0.137 4.181 4.320 -0.003 0.000 0.208 161 K C 1.624 178.295 176.600 0.118 0.000 1.048 161 K CA 1.562 57.944 56.287 0.158 0.000 0.928 161 K CB -0.147 32.413 32.500 0.099 0.000 0.713 161 K HN 0.178 nan 8.250 nan 0.000 0.442 162 N N -0.225 118.523 118.700 0.079 0.000 2.270 162 N HA -0.163 4.575 4.740 -0.003 0.000 0.181 162 N C 1.527 177.070 175.510 0.056 0.000 1.016 162 N CA 0.920 54.005 53.050 0.058 0.000 0.870 162 N CB -0.374 38.140 38.487 0.045 0.000 0.979 162 N HN 0.306 nan 8.380 nan 0.000 0.431 163 Y N 2.059 122.307 120.300 -0.087 0.000 2.114 163 Y HA -0.221 4.328 4.550 -0.003 0.000 0.284 163 Y C 2.404 178.232 175.900 -0.120 0.000 1.143 163 Y CA 1.803 59.814 58.100 -0.149 0.000 1.135 163 Y CB -0.524 37.768 38.460 -0.279 0.000 0.980 163 Y HN 0.178 nan 8.280 nan 0.000 0.499 164 H N -0.082 118.972 119.070 -0.026 0.000 2.387 164 H HA -0.124 4.431 4.556 -0.003 0.000 0.299 164 H C 2.483 177.738 175.328 -0.122 0.000 1.090 164 H CA 1.805 57.779 56.048 -0.124 0.000 1.332 164 H CB -0.543 29.227 29.762 0.013 0.000 1.386 164 H HN 0.395 nan 8.280 nan 0.000 0.516 165 L N 0.644 121.901 121.223 0.057 0.000 2.046 165 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 165 L C 2.483 179.332 176.870 -0.035 0.000 1.077 165 L CA 1.157 56.006 54.840 0.015 0.000 0.747 165 L CB -0.316 41.758 42.059 0.025 0.000 0.896 165 L HN 0.262 nan 8.230 nan 0.000 0.432 166 E N -0.008 120.149 120.200 -0.070 0.000 2.118 166 E HA -0.207 4.142 4.350 -0.003 0.000 0.195 166 E C 1.844 178.368 176.600 -0.126 0.000 0.992 166 E CA 1.066 57.412 56.400 -0.090 0.000 0.804 166 E CB -0.087 29.556 29.700 -0.095 0.000 0.741 166 E HN 0.505 nan 8.360 nan 0.000 0.458 167 N N 0.824 119.404 118.700 -0.200 0.000 2.270 167 N HA -0.155 4.583 4.740 -0.003 0.000 0.181 167 N C 1.672 177.130 175.510 -0.086 0.000 1.016 167 N CA 0.780 53.724 53.050 -0.175 0.000 0.870 167 N CB -0.129 38.210 38.487 -0.247 0.000 0.979 167 N HN 0.294 nan 8.380 nan 0.000 0.431 168 E N 0.705 120.870 120.200 -0.059 0.000 2.107 168 E HA -0.063 4.285 4.350 -0.003 0.000 0.191 168 E C 1.703 178.285 176.600 -0.030 0.000 0.982 168 E CA 0.495 56.874 56.400 -0.034 0.000 0.809 168 E CB 0.235 29.923 29.700 -0.020 0.000 0.756 168 E HN -0.032 nan 8.360 nan 0.000 0.459 169 V N 1.272 121.167 119.914 -0.033 0.000 2.295 169 V HA -0.284 3.834 4.120 -0.003 0.000 0.246 169 V C 2.455 178.533 176.094 -0.027 0.000 1.049 169 V CA 1.882 64.167 62.300 -0.025 0.000 1.024 169 V CB -0.780 31.028 31.823 -0.024 0.000 0.648 169 V HN 0.450 nan 8.190 nan 0.000 0.447 170 A N 0.177 122.976 122.820 -0.036 0.000 1.883 170 A HA -0.282 4.036 4.320 -0.003 0.000 0.217 170 A C 2.432 180.000 177.584 -0.026 0.000 1.186 170 A CA 2.206 54.223 52.037 -0.033 0.000 0.624 170 A CB -0.627 18.347 19.000 -0.044 0.000 0.822 170 A HN 0.512 nan 8.150 nan 0.000 0.444 171 R N -0.215 120.267 120.500 -0.029 0.000 2.081 171 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 171 R C 1.944 178.234 176.300 -0.016 0.000 1.131 171 R CA 1.704 57.791 56.100 -0.022 0.000 0.960 171 R CB -0.447 29.840 30.300 -0.023 0.000 0.856 171 R HN 0.508 nan 8.270 nan 0.000 0.436 172 L N 0.717 121.930 121.223 -0.017 0.000 2.093 172 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 172 L C 2.606 179.470 176.870 -0.011 0.000 1.085 172 L CA 1.451 56.283 54.840 -0.013 0.000 0.755 172 L CB -0.312 41.740 42.059 -0.012 0.000 0.904 172 L HN 0.181 nan 8.230 nan 0.000 0.435 173 K N 0.274 120.667 120.400 -0.012 0.000 2.026 173 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 173 K C 2.163 178.758 176.600 -0.008 0.000 1.048 173 K CA 1.385 57.666 56.287 -0.010 0.000 0.929 173 K CB -0.072 32.422 32.500 -0.011 0.000 0.713 173 K HN 0.239 nan 8.250 nan 0.000 0.439 174 K N 0.875 121.270 120.400 -0.010 0.000 2.032 174 K HA -0.127 4.191 4.320 -0.003 0.000 0.209 174 K C 2.181 178.777 176.600 -0.007 0.000 1.048 174 K CA 1.245 57.527 56.287 -0.008 0.000 0.927 174 K CB -0.208 32.287 32.500 -0.009 0.000 0.712 174 K HN 0.089 nan 8.250 nan 0.000 0.441 175 L N 0.706 121.924 121.223 -0.007 0.000 2.046 175 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 175 L C 2.489 179.356 176.870 -0.005 0.000 1.077 175 L CA 0.600 55.436 54.840 -0.006 0.000 0.747 175 L CB -0.417 41.638 42.059 -0.007 0.000 0.896 175 L HN 0.199 nan 8.230 nan 0.000 0.432 176 L N 0.677 121.897 121.223 -0.006 0.000 2.017 176 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 176 L C 2.559 179.426 176.870 -0.004 0.000 1.073 176 L CA 2.225 57.062 54.840 -0.005 0.000 0.745 176 L CB -0.710 41.346 42.059 -0.005 0.000 0.894 176 L HN 0.440 nan 8.230 nan 0.000 0.432 177 E N -0.657 119.540 120.200 -0.004 0.000 2.130 177 E HA -0.289 4.059 4.350 -0.003 0.000 0.196 177 E C 2.195 178.793 176.600 -0.003 0.000 0.998 177 E CA 1.597 57.994 56.400 -0.004 0.000 0.806 177 E CB -0.443 29.255 29.700 -0.004 0.000 0.738 177 E HN 0.523 nan 8.360 nan 0.000 0.459 178 R N 0.491 120.989 120.500 -0.003 0.000 2.062 178 R HA -0.028 4.310 4.340 -0.003 0.000 0.231 178 R C 2.649 178.948 176.300 -0.002 0.000 1.136 178 R CA 1.248 57.347 56.100 -0.003 0.000 0.948 178 R CB -0.551 29.748 30.300 -0.003 0.000 0.845 178 R HN 0.331 nan 8.270 nan 0.000 0.430 179 A N 1.549 124.367 122.820 -0.003 0.000 1.940 179 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 179 A C 1.893 179.475 177.584 -0.002 0.000 1.176 179 A CA 1.571 53.606 52.037 -0.003 0.000 0.631 179 A CB -0.356 18.642 19.000 -0.003 0.000 0.814 179 A HN 0.379 nan 8.150 nan 0.000 0.446 180 E N -0.889 119.309 120.200 -0.002 0.000 2.107 180 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 180 E C 2.040 178.639 176.600 -0.002 0.000 0.982 180 E CA 0.960 57.359 56.400 -0.002 0.000 0.809 180 E CB -0.120 29.579 29.700 -0.002 0.000 0.756 180 E HN 0.827 nan 8.360 nan 0.000 0.459 181 E N 1.478 121.677 120.200 -0.002 0.000 2.077 181 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 181 E C 2.257 178.856 176.600 -0.001 0.000 0.989 181 E CA 0.756 57.156 56.400 -0.001 0.000 0.800 181 E CB 0.059 29.759 29.700 -0.001 0.000 0.746 181 E HN 0.042 nan 8.360 nan 0.000 0.452 182 R N 0.212 120.711 120.500 -0.001 0.000 2.091 182 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 182 R C 2.179 178.479 176.300 -0.001 0.000 1.136 182 R CA 1.453 57.552 56.100 -0.001 0.000 0.959 182 R CB -0.329 29.970 30.300 -0.001 0.000 0.856 182 R HN 0.199 nan 8.270 nan 0.000 0.437 183 A N 0.900 123.719 122.820 -0.001 0.000 1.898 183 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 183 A C 1.937 179.521 177.584 -0.001 0.000 1.181 183 A CA 1.487 53.524 52.037 -0.001 0.000 0.620 183 A CB -0.385 18.614 19.000 -0.001 0.000 0.819 183 A HN 0.521 nan 8.150 nan 0.000 0.442 184 E N -0.169 120.031 120.200 -0.001 0.000 2.051 184 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 184 E C 1.963 178.563 176.600 -0.000 0.000 0.991 184 E CA 1.270 57.669 56.400 -0.001 0.000 0.799 184 E CB -0.279 29.421 29.700 -0.001 0.000 0.748 184 E HN 0.633 nan 8.360 nan 0.000 0.449 185 L N 0.334 121.556 121.223 -0.000 0.000 2.056 185 L HA -0.172 4.166 4.340 -0.003 0.000 0.207 185 L C 2.681 179.551 176.870 -0.000 0.000 1.078 185 L CA 0.920 55.760 54.840 -0.000 0.000 0.749 185 L CB -0.450 41.608 42.059 -0.000 0.000 0.901 185 L HN 0.120 nan 8.230 nan 0.000 0.433 186 S N -0.214 115.485 115.700 -0.000 0.000 2.382 186 S HA -0.195 4.273 4.470 -0.003 0.000 0.228 186 S C 1.826 176.426 174.600 -0.000 0.000 1.027 186 S CA 1.409 59.609 58.200 -0.000 0.000 0.991 186 S CB -0.121 63.079 63.200 -0.000 0.000 0.823 186 S HN 0.450 nan 8.310 nan 0.000 0.469 187 E N -0.015 120.184 120.200 -0.000 0.000 2.150 187 E HA -0.034 4.314 4.350 -0.003 0.000 0.193 187 E C 2.246 178.846 176.600 0.000 0.000 0.985 187 E CA 0.795 57.195 56.400 -0.000 0.000 0.814 187 E CB -0.472 29.228 29.700 -0.000 0.000 0.752 187 E HN 0.661 nan 8.360 nan 0.000 0.466 188 G N 1.927 110.727 108.800 0.000 0.000 2.408 188 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.217 188 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.217 188 G C 1.514 176.415 174.900 0.000 0.000 1.150 188 G CA 0.694 45.794 45.100 0.000 0.000 0.776 188 G HN 0.115 nan 8.290 nan 0.000 0.542 189 K N 0.454 120.854 120.400 0.000 0.000 2.057 189 K HA -0.059 4.259 4.320 -0.003 0.000 0.207 189 K C 2.620 179.221 176.600 0.001 0.000 1.049 189 K CA 1.505 57.792 56.287 0.000 0.000 0.931 189 K CB -0.246 32.255 32.500 0.000 0.000 0.714 189 K HN 0.237 nan 8.250 nan 0.000 0.440 190 S N 0.443 116.143 115.700 0.000 0.000 2.382 190 S HA -0.126 4.342 4.470 -0.003 0.000 0.228 190 S C 1.931 176.531 174.600 0.001 0.000 1.027 190 S CA 1.130 59.330 58.200 0.001 0.000 0.991 190 S CB -0.210 62.990 63.200 0.000 0.000 0.823 190 S HN 0.533 nan 8.310 nan 0.000 0.469 191 A N 1.260 124.080 122.820 0.001 0.000 1.898 191 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 191 A C 2.019 179.604 177.584 0.001 0.000 1.181 191 A CA 1.645 53.682 52.037 0.001 0.000 0.620 191 A CB -0.551 18.450 19.000 0.000 0.000 0.819 191 A HN 0.599 nan 8.150 nan 0.000 0.442 192 E N -0.122 120.078 120.200 0.001 0.000 2.106 192 E HA -0.129 4.219 4.350 -0.003 0.000 0.192 192 E C 1.888 178.489 176.600 0.001 0.000 0.984 192 E CA 0.878 57.278 56.400 0.001 0.000 0.806 192 E CB -0.207 29.494 29.700 0.001 0.000 0.750 192 E HN 0.616 nan 8.360 nan 0.000 0.458 193 L N 0.733 121.957 121.223 0.001 0.000 2.083 193 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 193 L C 2.460 179.331 176.870 0.001 0.000 1.083 193 L CA 1.350 56.191 54.840 0.001 0.000 0.752 193 L CB -0.323 41.737 42.059 0.001 0.000 0.899 193 L HN 0.194 nan 8.230 nan 0.000 0.433 194 E N -0.407 119.793 120.200 0.001 0.000 2.110 194 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 194 E C 2.143 178.744 176.600 0.001 0.000 0.988 194 E CA 0.825 57.226 56.400 0.001 0.000 0.804 194 E CB 0.099 29.800 29.700 0.001 0.000 0.745 194 E HN 0.368 nan 8.360 nan 0.000 0.458 195 E N 0.895 121.096 120.200 0.001 0.000 2.077 195 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 195 E C 1.872 178.473 176.600 0.002 0.000 0.989 195 E CA 0.970 57.370 56.400 0.001 0.000 0.800 195 E CB -0.128 29.573 29.700 0.001 0.000 0.746 195 E HN 0.375 nan 8.360 nan 0.000 0.452 196 E N 0.424 120.625 120.200 0.002 0.000 2.077 196 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 196 E C 2.132 178.734 176.600 0.003 0.000 0.989 196 E CA 0.595 56.996 56.400 0.002 0.000 0.800 196 E CB -0.145 29.556 29.700 0.002 0.000 0.746 196 E HN 0.047 nan 8.360 nan 0.000 0.452 197 L N 1.701 122.925 121.223 0.002 0.000 2.083 197 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 197 L C 2.218 179.090 176.870 0.003 0.000 1.083 197 L CA 1.788 56.630 54.840 0.003 0.000 0.752 197 L CB -0.203 41.857 42.059 0.002 0.000 0.899 197 L HN -0.091 nan 8.230 nan 0.000 0.433 198 K N -1.562 118.840 120.400 0.002 0.000 2.057 198 K HA -0.141 4.177 4.320 -0.003 0.000 0.206 198 K C 1.849 178.451 176.600 0.003 0.000 1.050 198 K CA 1.749 58.038 56.287 0.002 0.000 0.935 198 K CB -0.147 32.354 32.500 0.002 0.000 0.715 198 K HN 0.357 nan 8.250 nan 0.000 0.439 199 T N 0.601 115.157 114.554 0.003 0.000 2.674 199 T HA -0.113 4.235 4.350 -0.003 0.000 0.265 199 T C 1.829 176.531 174.700 0.004 0.000 1.039 199 T CA 1.586 63.688 62.100 0.003 0.000 1.150 199 T CB -0.157 68.713 68.868 0.003 0.000 0.864 199 T HN 0.008 nan 8.240 nan 0.000 0.427 200 V N 1.569 121.485 119.914 0.004 0.000 2.427 200 V HA -0.165 3.953 4.120 -0.003 0.000 0.248 200 V C 2.760 178.858 176.094 0.006 0.000 1.051 200 V CA 1.859 64.162 62.300 0.006 0.000 1.048 200 V CB -1.225 30.601 31.823 0.005 0.000 0.666 200 V HN 0.524 nan 8.190 nan 0.000 0.456 201 T N -0.025 114.532 114.554 0.005 0.000 2.788 201 T HA -0.219 4.129 4.350 -0.003 0.000 0.268 201 T C 1.904 176.607 174.700 0.006 0.000 1.044 201 T CA 1.776 63.879 62.100 0.005 0.000 1.139 201 T CB -0.484 68.387 68.868 0.004 0.000 0.867 201 T HN 0.580 nan 8.240 nan 0.000 0.454 202 N N 0.827 119.530 118.700 0.005 0.000 2.120 202 N HA -0.151 4.587 4.740 -0.003 0.000 0.188 202 N C 1.616 177.129 175.510 0.006 0.000 1.024 202 N CA 1.039 54.091 53.050 0.004 0.000 0.852 202 N CB -0.054 38.435 38.487 0.003 0.000 1.003 202 N HN 0.257 nan 8.380 nan 0.000 0.424 203 N N 1.321 120.026 118.700 0.007 0.000 2.120 203 N HA -0.141 4.597 4.740 -0.003 0.000 0.188 203 N C 1.792 177.310 175.510 0.012 0.000 1.024 203 N CA 0.474 53.529 53.050 0.009 0.000 0.852 203 N CB -0.645 37.847 38.487 0.009 0.000 1.003 203 N HN 0.229 nan 8.380 nan 0.000 0.424 204 L N 1.959 123.189 121.223 0.011 0.000 2.012 204 L HA -0.143 4.196 4.340 -0.003 0.000 0.210 204 L C 2.224 179.102 176.870 0.014 0.000 1.073 204 L CA 1.785 56.633 54.840 0.013 0.000 0.748 204 L CB -0.639 41.427 42.059 0.011 0.000 0.891 204 L HN 0.090 nan 8.230 nan 0.000 0.431 205 K N -1.279 119.127 120.400 0.010 0.000 2.074 205 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 205 K C 2.115 178.721 176.600 0.010 0.000 1.048 205 K CA 1.738 58.031 56.287 0.009 0.000 0.926 205 K CB -0.123 32.380 32.500 0.006 0.000 0.713 205 K HN 0.355 nan 8.250 nan 0.000 0.444 206 S N 0.821 116.526 115.700 0.009 0.000 2.368 206 S HA -0.081 4.387 4.470 -0.003 0.000 0.225 206 S C 1.681 176.290 174.600 0.014 0.000 1.030 206 S CA 0.844 59.048 58.200 0.007 0.000 0.999 206 S CB -0.098 63.105 63.200 0.006 0.000 0.844 206 S HN 0.236 nan 8.310 nan 0.000 0.459 207 L N 1.555 122.792 121.223 0.023 0.000 2.156 207 L HA 0.008 4.346 4.340 -0.003 0.000 0.208 207 L C 2.244 179.142 176.870 0.046 0.000 1.095 207 L CA 1.533 56.396 54.840 0.039 0.000 0.770 207 L CB -1.332 40.751 42.059 0.041 0.000 0.914 207 L HN 0.407 nan 8.230 nan 0.000 0.439 208 E N -0.083 120.137 120.200 0.033 0.000 2.106 208 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 208 E C 2.287 178.905 176.600 0.031 0.000 0.984 208 E CA 1.100 57.520 56.400 0.033 0.000 0.806 208 E CB -0.002 29.712 29.700 0.023 0.000 0.750 208 E HN 0.453 nan 8.360 nan 0.000 0.458 209 A N 1.305 124.136 122.820 0.018 0.000 1.898 209 A HA -0.277 4.042 4.320 -0.003 0.000 0.216 209 A C 2.150 179.733 177.584 -0.001 0.000 1.181 209 A CA 1.652 53.692 52.037 0.005 0.000 0.620 209 A CB -0.538 18.459 19.000 -0.005 0.000 0.819 209 A HN 0.238 nan 8.150 nan 0.000 0.442 210 Q N -0.402 119.400 119.800 0.002 0.000 2.061 210 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 210 Q C 2.146 178.178 176.000 0.052 0.000 0.984 210 Q CA 1.853 57.639 55.803 -0.028 0.000 0.846 210 Q CB -0.378 28.365 28.738 0.009 0.000 0.902 210 Q HN 0.586 nan 8.270 nan 0.000 0.421 211 A N 0.466 123.370 122.820 0.139 0.000 1.972 211 A HA -0.224 4.095 4.320 -0.003 0.000 0.219 211 A C 1.869 179.540 177.584 0.146 0.000 1.169 211 A CA 1.754 53.914 52.037 0.206 0.000 0.635 211 A CB -0.615 18.461 19.000 0.127 0.000 0.810 211 A HN 0.528 nan 8.150 nan 0.000 0.446 212 E N 0.369 120.614 120.200 0.075 0.000 2.106 212 E HA -0.129 4.220 4.350 -0.003 0.000 0.192 212 E C 1.892 178.518 176.600 0.043 0.000 0.984 212 E CA 1.666 58.097 56.400 0.051 0.000 0.806 212 E CB -0.231 29.483 29.700 0.024 0.000 0.750 212 E HN 0.607 nan 8.360 nan 0.000 0.458 213 K N -0.879 119.526 120.400 0.009 0.000 2.026 213 K HA -0.160 4.158 4.320 -0.003 0.000 0.208 213 K C 2.158 178.764 176.600 0.009 0.000 1.048 213 K CA 1.485 57.748 56.287 -0.039 0.000 0.929 213 K CB -0.372 32.049 32.500 -0.132 0.000 0.713 213 K HN 0.168 nan 8.250 nan 0.000 0.439 214 Y N 1.090 121.401 120.300 0.018 0.000 2.097 214 Y HA -0.286 4.262 4.550 -0.003 0.000 0.282 214 Y C 2.931 178.853 175.900 0.037 0.000 1.152 214 Y CA 1.521 59.643 58.100 0.037 0.000 1.136 214 Y CB -0.950 37.533 38.460 0.040 0.000 0.975 214 Y HN 0.076 nan 8.280 nan 0.000 0.498 215 S N -0.334 115.491 115.700 0.208 0.000 2.372 215 S HA -0.339 4.129 4.470 -0.003 0.000 0.227 215 S C 2.003 176.652 174.600 0.082 0.000 1.044 215 S CA 2.114 60.384 58.200 0.117 0.000 1.050 215 S CB -0.339 62.910 63.200 0.081 0.000 0.901 215 S HN 0.600 nan 8.310 nan 0.000 0.447 216 Q N 0.002 119.835 119.800 0.056 0.000 2.046 216 Q HA -0.057 4.281 4.340 -0.003 0.000 0.200 216 Q C 2.473 178.473 176.000 0.000 0.000 0.975 216 Q CA 1.136 56.950 55.803 0.019 0.000 0.836 216 Q CB -0.157 28.579 28.738 -0.002 0.000 0.896 216 Q HN 0.356 nan 8.270 nan 0.000 0.428 217 K N 0.942 121.344 120.400 0.003 0.000 2.063 217 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 217 K C 1.866 178.444 176.600 -0.037 0.000 1.048 217 K CA 1.230 57.470 56.287 -0.079 0.000 0.928 217 K CB -0.150 32.338 32.500 -0.020 0.000 0.713 217 K HN 0.303 nan 8.250 nan 0.000 0.442 218 E N 0.853 121.136 120.200 0.139 0.000 2.077 218 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 218 E C 1.398 178.082 176.600 0.139 0.000 0.989 218 E CA 1.413 57.947 56.400 0.224 0.000 0.800 218 E CB 0.144 29.945 29.700 0.169 0.000 0.746 218 E HN 0.200 nan 8.360 nan 0.000 0.452 219 D N 0.363 120.804 120.400 0.068 0.000 2.123 219 D HA -0.189 4.450 4.640 -0.003 0.000 0.196 219 D C 1.792 178.110 176.300 0.029 0.000 0.992 219 D CA 0.976 55.002 54.000 0.044 0.000 0.833 219 D CB -0.187 40.626 40.800 0.022 0.000 0.954 219 D HN 0.168 nan 8.370 nan 0.000 0.455 220 K N -0.298 120.089 120.400 -0.022 0.000 2.032 220 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 220 K C 2.212 178.792 176.600 -0.035 0.000 1.048 220 K CA 1.075 57.316 56.287 -0.077 0.000 0.927 220 K CB -0.127 32.259 32.500 -0.190 0.000 0.712 220 K HN 0.077 nan 8.250 nan 0.000 0.441 221 Y N 1.638 121.950 120.300 0.021 0.000 2.145 221 Y HA -0.190 4.359 4.550 -0.002 0.000 0.286 221 Y C 2.417 178.325 175.900 0.014 0.000 1.145 221 Y CA 1.240 59.351 58.100 0.019 0.000 1.148 221 Y CB -0.313 38.161 38.460 0.023 0.000 0.981 221 Y HN 0.143 nan 8.280 nan 0.000 0.507 222 E N 0.113 120.424 120.200 0.184 0.000 2.058 222 E HA -0.254 4.094 4.350 -0.003 0.000 0.194 222 E C 2.133 178.777 176.600 0.073 0.000 0.997 222 E CA 1.485 57.947 56.400 0.103 0.000 0.801 222 E CB -0.298 29.446 29.700 0.074 0.000 0.746 222 E HN 0.455 nan 8.360 nan 0.000 0.450 223 E N 1.218 121.453 120.200 0.058 0.000 2.033 223 E HA -0.238 4.110 4.350 -0.003 0.000 0.199 223 E C 1.960 178.584 176.600 0.040 0.000 1.011 223 E CA 1.869 58.291 56.400 0.036 0.000 0.815 223 E CB -0.243 29.467 29.700 0.017 0.000 0.755 223 E HN 0.035 nan 8.360 nan 0.000 0.451 224 E N 0.135 120.365 120.200 0.050 0.000 2.160 224 E HA -0.139 4.209 4.350 -0.003 0.000 0.195 224 E C 2.031 178.666 176.600 0.058 0.000 0.991 224 E CA 1.313 57.744 56.400 0.052 0.000 0.810 224 E CB -0.391 29.349 29.700 0.067 0.000 0.742 224 E HN 0.492 nan 8.360 nan 0.000 0.466 225 I N 0.172 120.785 120.570 0.071 0.000 2.226 225 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 225 I C 2.517 178.656 176.117 0.036 0.000 1.100 225 I CA 1.362 62.694 61.300 0.054 0.000 1.374 225 I CB -0.264 37.769 38.000 0.054 0.000 1.057 225 I HN 0.114 nan 8.210 nan 0.000 0.413 226 K N 0.916 121.337 120.400 0.035 0.000 2.097 226 K HA -0.130 4.188 4.320 -0.003 0.000 0.205 226 K C 2.020 178.633 176.600 0.021 0.000 1.050 226 K CA 1.201 57.503 56.287 0.025 0.000 0.938 226 K CB 0.089 32.603 32.500 0.023 0.000 0.718 226 K HN 0.090 nan 8.250 nan 0.000 0.442 227 V N 1.594 121.522 119.914 0.022 0.000 2.515 227 V HA -0.217 3.902 4.120 -0.003 0.000 0.250 227 V C 2.213 178.318 176.094 0.018 0.000 1.058 227 V CA 1.405 63.715 62.300 0.018 0.000 1.064 227 V CB -0.294 31.539 31.823 0.016 0.000 0.675 227 V HN 0.325 nan 8.190 nan 0.000 0.461 228 L N -0.731 120.505 121.223 0.022 0.000 2.095 228 L HA -0.087 4.251 4.340 -0.003 0.000 0.204 228 L C 2.643 179.524 176.870 0.018 0.000 1.080 228 L CA 1.298 56.150 54.840 0.021 0.000 0.759 228 L CB -0.519 41.555 42.059 0.025 0.000 0.914 228 L HN 0.265 nan 8.230 nan 0.000 0.439 229 S N -0.217 115.494 115.700 0.019 0.000 2.383 229 S HA -0.192 4.276 4.470 -0.003 0.000 0.229 229 S C 1.472 176.081 174.600 0.015 0.000 1.030 229 S CA 1.438 59.648 58.200 0.016 0.000 1.002 229 S CB -0.250 62.959 63.200 0.016 0.000 0.829 229 S HN 0.439 nan 8.310 nan 0.000 0.467 230 D N 0.941 121.350 120.400 0.015 0.000 2.224 230 D HA -0.009 4.629 4.640 -0.003 0.000 0.205 230 D C 1.780 178.087 176.300 0.011 0.000 0.965 230 D CA 0.840 54.847 54.000 0.013 0.000 0.852 230 D CB -0.082 40.724 40.800 0.011 0.000 0.947 230 D HN 0.423 nan 8.370 nan 0.000 0.494 231 K N 0.087 120.494 120.400 0.012 0.000 2.167 231 K HA -0.009 4.309 4.320 -0.003 0.000 0.203 231 K C 1.978 178.586 176.600 0.013 0.000 1.052 231 K CA 0.088 56.381 56.287 0.010 0.000 0.956 231 K CB 0.125 32.631 32.500 0.010 0.000 0.735 231 K HN 0.003 nan 8.250 nan 0.000 0.451 232 L N 2.109 123.341 121.223 0.015 0.000 2.027 232 L HA -0.125 4.214 4.340 -0.003 0.000 0.206 232 L C 2.261 179.143 176.870 0.020 0.000 1.074 232 L CA 1.806 56.656 54.840 0.016 0.000 0.745 232 L CB -0.345 41.724 42.059 0.016 0.000 0.898 232 L HN -0.032 nan 8.230 nan 0.000 0.433 233 K N 0.256 120.668 120.400 0.020 0.000 2.057 233 K HA -0.269 4.049 4.320 -0.003 0.000 0.207 233 K C 2.076 178.694 176.600 0.031 0.000 1.049 233 K CA 2.087 58.389 56.287 0.026 0.000 0.931 233 K CB -0.236 32.279 32.500 0.024 0.000 0.714 233 K HN 0.630 nan 8.250 nan 0.000 0.440 234 E N -0.188 120.025 120.200 0.022 0.000 2.077 234 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 234 E C 1.798 178.410 176.600 0.021 0.000 0.989 234 E CA 1.211 57.621 56.400 0.016 0.000 0.800 234 E CB -0.136 29.566 29.700 0.004 0.000 0.746 234 E HN 0.364 nan 8.360 nan 0.000 0.452 235 A N 0.985 123.817 122.820 0.021 0.000 1.873 235 A HA -0.207 4.111 4.320 -0.003 0.000 0.215 235 A C 1.960 179.566 177.584 0.037 0.000 1.186 235 A CA 1.629 53.680 52.037 0.024 0.000 0.616 235 A CB -0.541 18.470 19.000 0.019 0.000 0.823 235 A HN 0.344 nan 8.150 nan 0.000 0.442 236 E N -0.741 119.482 120.200 0.039 0.000 2.085 236 E HA -0.143 4.205 4.350 -0.003 0.000 0.194 236 E C 2.085 178.731 176.600 0.076 0.000 0.994 236 E CA 1.665 58.093 56.400 0.046 0.000 0.801 236 E CB -0.333 29.389 29.700 0.037 0.000 0.743 236 E HN 0.609 nan 8.360 nan 0.000 0.453 237 T N 0.745 115.356 114.554 0.095 0.000 2.708 237 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 237 T C 1.821 176.664 174.700 0.240 0.000 1.037 237 T CA 1.163 63.370 62.100 0.179 0.000 1.146 237 T CB -0.171 68.790 68.868 0.155 0.000 0.865 237 T HN 0.114 nan 8.240 nan 0.000 0.435 238 R N 0.834 121.405 120.500 0.119 0.000 2.091 238 R HA -0.042 4.296 4.340 -0.003 0.000 0.238 238 R C 2.800 179.180 176.300 0.133 0.000 1.136 238 R CA 1.388 57.544 56.100 0.094 0.000 0.959 238 R CB -0.497 29.821 30.300 0.030 0.000 0.856 238 R HN 0.385 nan 8.270 nan 0.000 0.437 239 A N 1.245 124.124 122.820 0.098 0.000 1.877 239 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 239 A C 1.923 179.559 177.584 0.086 0.000 1.186 239 A CA 1.529 53.611 52.037 0.075 0.000 0.620 239 A CB -0.405 18.624 19.000 0.049 0.000 0.822 239 A HN 0.340 nan 8.150 nan 0.000 0.443 240 E N -1.109 119.147 120.200 0.093 0.000 2.058 240 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 240 E C 1.708 178.321 176.600 0.023 0.000 0.997 240 E CA 1.439 57.863 56.400 0.039 0.000 0.801 240 E CB -0.348 29.360 29.700 0.013 0.000 0.746 240 E HN 0.647 nan 8.360 nan 0.000 0.450 241 F N 0.913 120.863 119.950 0.001 0.000 2.095 241 F HA -0.216 4.310 4.527 -0.003 0.000 0.298 241 F C 2.460 178.261 175.800 0.001 0.000 1.104 241 F CA 1.381 59.382 58.000 0.001 0.000 1.232 241 F CB -0.539 38.462 39.000 0.001 0.000 0.987 241 F HN 0.011 nan 8.300 nan 0.000 0.475 242 A N -0.305 122.635 122.820 0.199 0.000 1.930 242 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 242 A C 2.074 179.693 177.584 0.058 0.000 1.175 242 A CA 1.688 53.791 52.037 0.110 0.000 0.627 242 A CB -0.740 18.310 19.000 0.083 0.000 0.815 242 A HN 0.457 nan 8.150 nan 0.000 0.443 243 E N -0.380 119.845 120.200 0.042 0.000 2.153 243 E HA -0.175 4.173 4.350 -0.003 0.000 0.194 243 E C 2.246 178.845 176.600 -0.002 0.000 0.988 243 E CA 0.905 57.314 56.400 0.015 0.000 0.811 243 E CB -0.181 29.523 29.700 0.008 0.000 0.746 243 E HN 0.530 nan 8.360 nan 0.000 0.466 244 R N 0.454 120.943 120.500 -0.019 0.000 2.092 244 R HA -0.043 4.295 4.340 -0.003 0.000 0.231 244 R C 2.526 178.818 176.300 -0.013 0.000 1.119 244 R CA 1.087 57.162 56.100 -0.041 0.000 0.970 244 R CB -0.141 30.098 30.300 -0.102 0.000 0.864 244 R HN 0.020 nan 8.270 nan 0.000 0.440 245 S N 0.551 116.259 115.700 0.013 0.000 2.356 245 S HA -0.104 4.365 4.470 -0.003 0.000 0.223 245 S C 2.164 176.773 174.600 0.016 0.000 1.032 245 S CA 1.180 59.395 58.200 0.025 0.000 1.005 245 S CB -0.224 63.005 63.200 0.049 0.000 0.867 245 S HN 0.057 nan 8.310 nan 0.000 0.449 246 V N 1.949 121.872 119.914 0.016 0.000 2.278 246 V HA -0.274 3.844 4.120 -0.003 0.000 0.251 246 V C 2.548 178.644 176.094 0.005 0.000 1.062 246 V CA 2.343 64.650 62.300 0.011 0.000 1.038 246 V CB -1.454 30.375 31.823 0.011 0.000 0.646 246 V HN 0.533 nan 8.190 nan 0.000 0.447 247 T N -0.453 114.100 114.554 -0.000 0.000 2.652 247 T HA -0.252 4.096 4.350 -0.003 0.000 0.267 247 T C 1.908 176.606 174.700 -0.003 0.000 1.039 247 T CA 1.866 63.963 62.100 -0.004 0.000 1.153 247 T CB -0.273 68.589 68.868 -0.011 0.000 0.863 247 T HN 0.509 nan 8.240 nan 0.000 0.428 248 K N 0.678 121.076 120.400 -0.002 0.000 2.057 248 K HA 0.006 4.324 4.320 -0.003 0.000 0.207 248 K C 2.281 178.883 176.600 0.004 0.000 1.049 248 K CA 1.084 57.371 56.287 0.000 0.000 0.931 248 K CB -0.398 32.103 32.500 0.002 0.000 0.714 248 K HN 0.278 nan 8.250 nan 0.000 0.440 249 L N 1.108 122.334 121.223 0.006 0.000 2.093 249 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 249 L C 2.250 179.123 176.870 0.005 0.000 1.085 249 L CA 1.274 56.119 54.840 0.007 0.000 0.755 249 L CB -0.348 41.717 42.059 0.010 0.000 0.904 249 L HN 0.208 nan 8.230 nan 0.000 0.435 250 E N 0.030 120.232 120.200 0.004 0.000 2.153 250 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 250 E C 2.031 178.632 176.600 0.001 0.000 0.988 250 E CA 0.931 57.332 56.400 0.002 0.000 0.811 250 E CB 0.025 29.725 29.700 0.000 0.000 0.746 250 E HN 0.179 nan 8.360 nan 0.000 0.466 251 K N 0.976 121.377 120.400 0.001 0.000 2.103 251 K HA -0.027 4.291 4.320 -0.003 0.000 0.204 251 K C 2.043 178.644 176.600 0.003 0.000 1.052 251 K CA 1.275 57.562 56.287 0.001 0.000 0.945 251 K CB -0.207 32.292 32.500 -0.001 0.000 0.722 251 K HN -0.116 nan 8.250 nan 0.000 0.443 252 S N 0.492 116.194 115.700 0.004 0.000 2.382 252 S HA -0.043 4.426 4.470 -0.003 0.000 0.228 252 S C 1.894 176.499 174.600 0.007 0.000 1.027 252 S CA 1.332 59.536 58.200 0.006 0.000 0.991 252 S CB -0.296 62.909 63.200 0.007 0.000 0.823 252 S HN 0.272 nan 8.310 nan 0.000 0.469 253 I N 1.703 122.277 120.570 0.006 0.000 2.252 253 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 253 I C 2.520 178.641 176.117 0.007 0.000 1.102 253 I CA 1.289 62.593 61.300 0.007 0.000 1.385 253 I CB -0.354 37.649 38.000 0.005 0.000 1.064 253 I HN 0.326 nan 8.210 nan 0.000 0.414 254 D N 1.046 121.449 120.400 0.004 0.000 2.133 254 D HA -0.242 4.396 4.640 -0.003 0.000 0.195 254 D C 1.491 177.796 176.300 0.008 0.000 0.997 254 D CA 1.640 55.641 54.000 0.002 0.000 0.840 254 D CB 0.017 40.816 40.800 -0.002 0.000 0.947 254 D HN 0.298 nan 8.370 nan 0.000 0.452 255 D N 0.182 120.588 120.400 0.010 0.000 2.149 255 D HA -0.053 4.585 4.640 -0.003 0.000 0.201 255 D C 2.338 178.651 176.300 0.022 0.000 0.972 255 D CA 0.247 54.256 54.000 0.015 0.000 0.835 255 D CB -0.252 40.556 40.800 0.013 0.000 0.966 255 D HN 0.326 nan 8.370 nan 0.000 0.476 256 L N 0.877 122.112 121.223 0.019 0.000 2.056 256 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 256 L C 2.323 179.212 176.870 0.033 0.000 1.078 256 L CA 1.041 55.894 54.840 0.023 0.000 0.749 256 L CB -0.258 41.811 42.059 0.016 0.000 0.901 256 L HN 0.003 nan 8.230 nan 0.000 0.433 257 E N -0.010 120.208 120.200 0.031 0.000 2.110 257 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 257 E C 1.663 178.306 176.600 0.071 0.000 0.988 257 E CA 1.278 57.703 56.400 0.042 0.000 0.804 257 E CB -0.065 29.648 29.700 0.021 0.000 0.745 257 E HN 0.487 nan 8.360 nan 0.000 0.458 258 D N 0.642 121.077 120.400 0.058 0.000 2.097 258 D HA -0.174 4.465 4.640 -0.003 0.000 0.197 258 D C 1.856 178.226 176.300 0.117 0.000 0.984 258 D CA 0.982 55.035 54.000 0.088 0.000 0.826 258 D CB -0.237 40.595 40.800 0.053 0.000 0.973 258 D HN 0.257 nan 8.370 nan 0.000 0.460 259 E N 0.141 120.384 120.200 0.073 0.000 2.085 259 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 259 E C 2.094 178.730 176.600 0.059 0.000 0.994 259 E CA 0.630 57.064 56.400 0.057 0.000 0.801 259 E CB -0.113 29.608 29.700 0.035 0.000 0.743 259 E HN 0.086 nan 8.360 nan 0.000 0.453 260 L N 0.180 121.443 121.223 0.067 0.000 2.056 260 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 260 L C 2.208 179.122 176.870 0.074 0.000 1.078 260 L CA 1.813 56.687 54.840 0.056 0.000 0.749 260 L CB -0.854 41.239 42.059 0.057 0.000 0.901 260 L HN 0.281 nan 8.230 nan 0.000 0.433 261 Y N 0.300 120.605 120.300 0.008 0.000 2.145 261 Y HA -0.227 4.322 4.550 -0.003 0.000 0.286 261 Y C 2.407 178.319 175.900 0.019 0.000 1.145 261 Y CA 1.851 59.959 58.100 0.013 0.000 1.148 261 Y CB -0.663 37.803 38.460 0.011 0.000 0.981 261 Y HN 0.248 nan 8.280 nan 0.000 0.507 262 A N -0.381 122.454 122.820 0.025 0.000 1.972 262 A HA -0.234 4.084 4.320 -0.003 0.000 0.219 262 A C 2.106 179.646 177.584 -0.073 0.000 1.169 262 A CA 1.784 53.795 52.037 -0.043 0.000 0.635 262 A CB -0.733 18.294 19.000 0.045 0.000 0.810 262 A HN 0.551 nan 8.150 nan 0.000 0.446 263 Q N 0.242 120.017 119.800 -0.041 0.000 2.079 263 Q HA -0.082 4.256 4.340 -0.003 0.000 0.200 263 Q C 1.875 177.856 176.000 -0.032 0.000 0.974 263 Q CA 2.000 57.789 55.803 -0.024 0.000 0.840 263 Q CB -0.282 28.448 28.738 -0.014 0.000 0.898 263 Q HN 0.680 nan 8.270 nan 0.000 0.430 264 K N -0.391 119.956 120.400 -0.088 0.000 2.097 264 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 264 K C 2.021 178.571 176.600 -0.083 0.000 1.049 264 K CA 1.169 57.411 56.287 -0.075 0.000 0.933 264 K CB -0.117 32.307 32.500 -0.128 0.000 0.717 264 K HN 0.238 nan 8.250 nan 0.000 0.442 265 L N 0.957 122.054 121.223 -0.210 0.000 2.072 265 L HA -0.144 4.194 4.340 -0.003 0.000 0.205 265 L C 2.582 179.413 176.870 -0.067 0.000 1.079 265 L CA 1.091 55.828 54.840 -0.172 0.000 0.752 265 L CB -0.349 41.571 42.059 -0.231 0.000 0.906 265 L HN 0.159 nan 8.230 nan 0.000 0.436 266 K N -0.403 119.976 120.400 -0.035 0.000 2.103 266 K HA -0.266 4.052 4.320 -0.003 0.000 0.207 266 K C 2.281 178.902 176.600 0.035 0.000 1.048 266 K CA 1.705 57.994 56.287 0.002 0.000 0.930 266 K CB -0.193 32.319 32.500 0.020 0.000 0.716 266 K HN 0.131 nan 8.250 nan 0.000 0.444 267 Y N 1.714 121.977 120.300 -0.061 0.000 2.163 267 Y HA -0.206 4.342 4.550 -0.003 0.000 0.288 267 Y C 2.301 178.175 175.900 -0.044 0.000 1.136 267 Y CA 1.648 59.720 58.100 -0.047 0.000 1.147 267 Y CB -0.137 38.296 38.460 -0.046 0.000 0.987 267 Y HN -0.079 nan 8.280 nan 0.000 0.509 268 K N 0.608 120.975 120.400 -0.055 0.000 2.032 268 K HA -0.216 4.102 4.320 -0.003 0.000 0.209 268 K C 2.155 178.663 176.600 -0.154 0.000 1.048 268 K CA 1.474 57.691 56.287 -0.118 0.000 0.927 268 K CB -0.582 31.891 32.500 -0.044 0.000 0.712 268 K HN 0.412 nan 8.250 nan 0.000 0.441 269 A N 1.543 124.298 122.820 -0.108 0.000 1.877 269 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 269 A C 2.286 179.799 177.584 -0.119 0.000 1.186 269 A CA 1.578 53.560 52.037 -0.092 0.000 0.620 269 A CB -0.587 18.378 19.000 -0.059 0.000 0.822 269 A HN 0.464 nan 8.150 nan 0.000 0.443 270 I N -0.430 120.049 120.570 -0.152 0.000 2.394 270 I HA -0.186 3.982 4.170 -0.003 0.000 0.251 270 I C 2.295 178.281 176.117 -0.219 0.000 1.136 270 I CA 1.441 62.647 61.300 -0.157 0.000 1.425 270 I CB 0.022 37.945 38.000 -0.129 0.000 1.079 270 I HN 0.259 nan 8.210 nan 0.000 0.425 271 S N 0.463 115.955 115.700 -0.347 0.000 2.382 271 S HA -0.188 4.280 4.470 -0.003 0.000 0.228 271 S C 1.733 176.230 174.600 -0.171 0.000 1.027 271 S CA 1.320 59.328 58.200 -0.320 0.000 0.991 271 S CB -0.255 62.693 63.200 -0.419 0.000 0.823 271 S HN 0.534 nan 8.310 nan 0.000 0.469 272 E N 0.975 121.092 120.200 -0.140 0.000 2.106 272 E HA -0.138 4.211 4.350 -0.003 0.000 0.192 272 E C 2.080 178.637 176.600 -0.071 0.000 0.984 272 E CA 0.886 57.234 56.400 -0.088 0.000 0.806 272 E CB -0.105 29.553 29.700 -0.071 0.000 0.750 272 E HN 0.581 nan 8.360 nan 0.000 0.458 273 E N 0.532 120.686 120.200 -0.076 0.000 2.106 273 E HA -0.187 4.161 4.350 -0.003 0.000 0.192 273 E C 2.057 178.624 176.600 -0.055 0.000 0.984 273 E CA 0.908 57.274 56.400 -0.057 0.000 0.806 273 E CB -0.098 29.570 29.700 -0.053 0.000 0.750 273 E HN 0.198 nan 8.360 nan 0.000 0.458 274 M N 0.989 120.546 119.600 -0.072 0.000 2.159 274 M HA -0.190 4.288 4.480 -0.003 0.000 0.263 274 M C 1.939 178.210 176.300 -0.048 0.000 1.063 274 M CA 1.553 56.817 55.300 -0.060 0.000 1.110 274 M CB 0.193 32.747 32.600 -0.077 0.000 1.374 274 M HN -0.196 nan 8.290 nan 0.000 0.411 275 K N 0.252 120.620 120.400 -0.053 0.000 2.002 275 K HA -0.134 4.184 4.320 -0.003 0.000 0.209 275 K C 1.966 178.548 176.600 -0.030 0.000 1.048 275 K CA 1.949 58.212 56.287 -0.039 0.000 0.930 275 K CB -0.317 32.158 32.500 -0.041 0.000 0.714 275 K HN 0.524 nan 8.250 nan 0.000 0.438 276 Q N -0.230 119.551 119.800 -0.031 0.000 2.181 276 Q HA -0.173 4.165 4.340 -0.003 0.000 0.205 276 Q C 1.956 177.945 176.000 -0.019 0.000 0.980 276 Q CA 1.213 57.002 55.803 -0.023 0.000 0.862 276 Q CB -0.164 28.560 28.738 -0.023 0.000 0.905 276 Q HN 0.177 nan 8.270 nan 0.000 0.429 277 L N 1.087 122.296 121.223 -0.022 0.000 2.072 277 L HA -0.125 4.213 4.340 -0.003 0.000 0.205 277 L C 1.825 178.686 176.870 -0.015 0.000 1.079 277 L CA 1.755 56.584 54.840 -0.017 0.000 0.752 277 L CB -0.259 41.788 42.059 -0.020 0.000 0.906 277 L HN 0.104 nan 8.230 nan 0.000 0.436 278 E N -0.466 119.724 120.200 -0.017 0.000 2.077 278 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 278 E C 1.706 178.299 176.600 -0.012 0.000 0.989 278 E CA 1.418 57.809 56.400 -0.014 0.000 0.800 278 E CB -0.151 29.539 29.700 -0.016 0.000 0.746 278 E HN 0.535 nan 8.360 nan 0.000 0.452 279 D N 0.455 120.847 120.400 -0.013 0.000 2.178 279 D HA -0.146 4.492 4.640 -0.003 0.000 0.201 279 D C 1.744 178.040 176.300 -0.006 0.000 0.980 279 D CA 0.914 54.908 54.000 -0.010 0.000 0.842 279 D CB -0.107 40.687 40.800 -0.011 0.000 0.948 279 D HN 0.078 nan 8.370 nan 0.000 0.472 280 K N 0.721 121.117 120.400 -0.006 0.000 2.025 280 K HA -0.086 4.232 4.320 -0.003 0.000 0.207 280 K C 1.938 178.538 176.600 -0.000 0.000 1.049 280 K CA 0.747 57.033 56.287 -0.002 0.000 0.933 280 K CB -0.061 32.437 32.500 -0.004 0.000 0.714 280 K HN -0.074 nan 8.250 nan 0.000 0.438 281 V N 1.962 121.875 119.914 -0.002 0.000 2.332 281 V HA -0.242 3.876 4.120 -0.003 0.000 0.248 281 V C 2.403 178.497 176.094 -0.001 0.000 1.055 281 V CA 2.154 64.454 62.300 -0.001 0.000 1.038 281 V CB -0.464 31.357 31.823 -0.003 0.000 0.651 281 V HN 0.484 nan 8.190 nan 0.000 0.450 282 E N -0.189 120.008 120.200 -0.004 0.000 2.077 282 E HA -0.290 4.058 4.350 -0.003 0.000 0.193 282 E C 2.310 178.909 176.600 -0.001 0.000 0.989 282 E CA 1.641 58.036 56.400 -0.008 0.000 0.800 282 E CB -0.082 29.611 29.700 -0.011 0.000 0.746 282 E HN 0.731 nan 8.360 nan 0.000 0.452 283 E N 0.370 120.573 120.200 0.005 0.000 2.077 283 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 283 E C 2.326 178.941 176.600 0.025 0.000 0.989 283 E CA 0.780 57.190 56.400 0.016 0.000 0.800 283 E CB -0.059 29.649 29.700 0.015 0.000 0.746 283 E HN 0.299 nan 8.360 nan 0.000 0.452 284 L N 0.650 121.885 121.223 0.019 0.000 2.046 284 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 284 L C 2.666 179.553 176.870 0.028 0.000 1.077 284 L CA 0.768 55.622 54.840 0.023 0.000 0.747 284 L CB -0.344 41.724 42.059 0.016 0.000 0.896 284 L HN 0.251 nan 8.230 nan 0.000 0.432 285 L N -1.061 120.172 121.223 0.018 0.000 2.046 285 L HA -0.241 4.097 4.340 -0.003 0.000 0.208 285 L C 2.852 179.735 176.870 0.023 0.000 1.077 285 L CA 1.409 56.260 54.840 0.019 0.000 0.747 285 L CB -0.484 41.576 42.059 0.002 0.000 0.896 285 L HN 0.247 nan 8.230 nan 0.000 0.432 286 S N -0.202 115.501 115.700 0.006 0.000 2.368 286 S HA -0.245 4.223 4.470 -0.003 0.000 0.224 286 S C 2.085 176.733 174.600 0.081 0.000 1.029 286 S CA 1.666 59.860 58.200 -0.011 0.000 0.988 286 S CB -0.076 63.143 63.200 0.033 0.000 0.838 286 S HN 0.330 nan 8.310 nan 0.000 0.462 287 K N 0.879 121.343 120.400 0.107 0.000 2.026 287 K HA -0.175 4.143 4.320 -0.003 0.000 0.208 287 K C 2.078 178.744 176.600 0.109 0.000 1.048 287 K CA 1.852 58.219 56.287 0.133 0.000 0.929 287 K CB -0.458 32.092 32.500 0.083 0.000 0.713 287 K HN 0.440 nan 8.250 nan 0.000 0.439 288 N N -0.359 118.384 118.700 0.071 0.000 2.069 288 N HA -0.256 4.482 4.740 -0.003 0.000 0.191 288 N C 1.819 177.355 175.510 0.044 0.000 1.031 288 N CA 1.656 54.735 53.050 0.049 0.000 0.852 288 N CB -0.326 38.184 38.487 0.037 0.000 1.018 288 N HN 0.356 nan 8.380 nan 0.000 0.423 289 Y N 0.257 120.493 120.300 -0.106 0.000 2.097 289 Y HA -0.283 4.265 4.550 -0.003 0.000 0.282 289 Y C 2.329 178.123 175.900 -0.178 0.000 1.152 289 Y CA 2.079 60.070 58.100 -0.182 0.000 1.136 289 Y CB -0.370 37.909 38.460 -0.303 0.000 0.975 289 Y HN 0.324 nan 8.280 nan 0.000 0.498 290 H N -0.230 118.985 119.070 0.240 0.000 2.389 290 H HA -0.109 4.445 4.556 -0.003 0.000 0.299 290 H C 2.382 177.726 175.328 0.026 0.000 1.081 290 H CA 1.766 57.896 56.048 0.136 0.000 1.345 290 H CB -0.460 29.383 29.762 0.135 0.000 1.393 290 H HN 0.405 nan 8.280 nan 0.000 0.520 291 L N 0.617 121.913 121.223 0.122 0.000 2.093 291 L HA -0.133 4.206 4.340 -0.003 0.000 0.208 291 L C 2.574 179.443 176.870 -0.002 0.000 1.085 291 L CA 0.988 55.861 54.840 0.054 0.000 0.755 291 L CB -0.170 41.914 42.059 0.042 0.000 0.904 291 L HN 0.154 nan 8.230 nan 0.000 0.435 292 E N 0.280 120.450 120.200 -0.050 0.000 2.077 292 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 292 E C 1.846 178.378 176.600 -0.113 0.000 0.989 292 E CA 1.383 57.725 56.400 -0.096 0.000 0.800 292 E CB -0.310 29.297 29.700 -0.155 0.000 0.746 292 E HN 0.584 nan 8.360 nan 0.000 0.452 293 N N 0.600 119.213 118.700 -0.144 0.000 2.270 293 N HA -0.148 4.590 4.740 -0.003 0.000 0.181 293 N C 1.734 177.224 175.510 -0.033 0.000 1.016 293 N CA 0.953 53.936 53.050 -0.111 0.000 0.870 293 N CB -0.000 38.416 38.487 -0.119 0.000 0.979 293 N HN 0.073 nan 8.380 nan 0.000 0.431 294 E N 0.633 120.832 120.200 -0.001 0.000 2.072 294 E HA -0.069 4.279 4.350 -0.003 0.000 0.191 294 E C 1.650 178.248 176.600 -0.005 0.000 0.985 294 E CA 0.772 57.178 56.400 0.010 0.000 0.801 294 E CB -0.183 29.533 29.700 0.025 0.000 0.750 294 E HN 0.054 nan 8.360 nan 0.000 0.452 295 V N 1.000 120.906 119.914 -0.013 0.000 2.343 295 V HA -0.273 3.845 4.120 -0.003 0.000 0.247 295 V C 2.416 178.497 176.094 -0.020 0.000 1.051 295 V CA 1.865 64.156 62.300 -0.016 0.000 1.036 295 V CB -1.037 30.773 31.823 -0.021 0.000 0.654 295 V HN 0.475 nan 8.190 nan 0.000 0.451 296 A N 0.010 122.811 122.820 -0.032 0.000 1.908 296 A HA -0.282 4.036 4.320 -0.003 0.000 0.218 296 A C 2.413 179.985 177.584 -0.020 0.000 1.181 296 A CA 2.219 54.237 52.037 -0.032 0.000 0.627 296 A CB -0.581 18.391 19.000 -0.048 0.000 0.818 296 A HN 0.519 nan 8.150 nan 0.000 0.445 297 R N -0.322 120.169 120.500 -0.016 0.000 2.070 297 R HA -0.063 4.275 4.340 -0.003 0.000 0.233 297 R C 2.035 178.331 176.300 -0.006 0.000 1.137 297 R CA 1.648 57.743 56.100 -0.008 0.000 0.945 297 R CB -0.456 29.843 30.300 -0.001 0.000 0.845 297 R HN 0.498 nan 8.270 nan 0.000 0.430 298 L N 0.916 122.136 121.223 -0.005 0.000 2.079 298 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 298 L C 2.513 179.380 176.870 -0.006 0.000 1.081 298 L CA 1.562 56.399 54.840 -0.004 0.000 0.752 298 L CB -0.374 41.683 42.059 -0.003 0.000 0.896 298 L HN 0.221 nan 8.230 nan 0.000 0.433 299 K N 0.053 120.448 120.400 -0.008 0.000 2.281 299 K HA -0.176 4.142 4.320 -0.003 0.000 0.203 299 K C 1.965 178.561 176.600 -0.007 0.000 1.046 299 K CA 1.098 57.380 56.287 -0.009 0.000 0.938 299 K CB 0.015 32.508 32.500 -0.012 0.000 0.737 299 K HN 0.355 nan 8.250 nan 0.000 0.458 300 K N 0.295 120.691 120.400 -0.007 0.000 2.262 300 K HA 0.078 4.396 4.320 -0.003 0.000 0.200 300 K C 0.957 177.555 176.600 -0.004 0.000 1.049 300 K CA 0.129 56.413 56.287 -0.006 0.000 0.979 300 K CB 0.101 32.597 32.500 -0.006 0.000 0.773 300 K HN 0.027 nan 8.250 nan 0.000 0.474 301 L N 0.000 121.221 121.223 -0.003 0.000 2.949 301 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 301 L CA 0.000 54.839 54.840 -0.002 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