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_A 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 0.000 176.301 176.300 0.002 0.000 0.893 147 R CA 0.000 56.101 56.100 0.002 0.000 0.921 147 R CB 0.000 30.301 30.300 0.002 0.000 0.687 148 M N 0.425 120.026 119.600 0.001 0.000 2.466 148 M HA 0.141 4.620 4.480 -0.002 0.000 0.265 148 M C 0.746 177.047 176.300 0.001 0.000 1.122 148 M CA 1.327 56.627 55.300 0.001 0.000 1.157 148 M CB 0.370 32.971 32.600 0.001 0.000 1.352 148 M HN -0.081 nan 8.290 nan 0.000 0.464 149 K N 0.613 121.014 120.400 0.001 0.000 2.097 149 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 149 K C 1.823 178.424 176.600 0.002 0.000 1.050 149 K CA 1.502 57.789 56.287 0.001 0.000 0.938 149 K CB -0.386 32.114 32.500 0.001 0.000 0.718 149 K HN 0.484 nan 8.250 nan 0.000 0.442 150 Q N 0.179 119.980 119.800 0.002 0.000 2.124 150 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 150 Q C 2.071 178.074 176.000 0.004 0.000 0.977 150 Q CA 1.142 56.947 55.803 0.003 0.000 0.850 150 Q CB -0.190 28.550 28.738 0.003 0.000 0.901 150 Q HN 0.216 nan 8.270 nan 0.000 0.429 151 L N 0.694 121.919 121.223 0.003 0.000 2.027 151 L HA -0.188 4.151 4.340 -0.002 0.000 0.206 151 L C 2.257 179.129 176.870 0.004 0.000 1.074 151 L CA 1.234 56.076 54.840 0.004 0.000 0.745 151 L CB -0.225 41.836 42.059 0.003 0.000 0.898 151 L HN 0.237 nan 8.230 nan 0.000 0.433 152 E N -0.110 120.091 120.200 0.003 0.000 2.085 152 E HA -0.242 4.106 4.350 -0.002 0.000 0.194 152 E C 1.636 178.238 176.600 0.003 0.000 0.994 152 E CA 1.408 57.809 56.400 0.002 0.000 0.801 152 E CB -0.161 29.539 29.700 0.001 0.000 0.743 152 E HN 0.524 nan 8.360 nan 0.000 0.453 153 D N 0.628 121.030 120.400 0.003 0.000 2.219 153 D HA -0.135 4.504 4.640 -0.002 0.000 0.205 153 D C 1.862 178.167 176.300 0.008 0.000 0.970 153 D CA 0.931 54.934 54.000 0.005 0.000 0.851 153 D CB -0.035 40.767 40.800 0.004 0.000 0.943 153 D HN -0.015 nan 8.370 nan 0.000 0.488 154 K N 1.101 121.506 120.400 0.008 0.000 2.062 154 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 154 K C 1.862 178.470 176.600 0.013 0.000 1.051 154 K CA 0.696 56.989 56.287 0.011 0.000 0.941 154 K CB -0.477 32.028 32.500 0.009 0.000 0.719 154 K HN -0.083 nan 8.250 nan 0.000 0.440 155 V N 1.389 121.310 119.914 0.010 0.000 2.515 155 V HA -0.170 3.949 4.120 -0.002 0.000 0.250 155 V C 2.390 178.491 176.094 0.012 0.000 1.058 155 V CA 2.063 64.369 62.300 0.011 0.000 1.064 155 V CB -0.403 31.425 31.823 0.007 0.000 0.675 155 V HN 0.512 nan 8.190 nan 0.000 0.461 156 E N 0.209 120.415 120.200 0.009 0.000 2.047 156 E HA -0.285 4.064 4.350 -0.002 0.000 0.191 156 E C 2.196 178.807 176.600 0.018 0.000 0.987 156 E CA 1.546 57.950 56.400 0.007 0.000 0.799 156 E CB 0.001 29.702 29.700 0.003 0.000 0.752 156 E HN 0.579 nan 8.360 nan 0.000 0.449 157 E N 0.660 120.874 120.200 0.023 0.000 2.106 157 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 157 E C 2.109 178.738 176.600 0.048 0.000 0.984 157 E CA 0.847 57.269 56.400 0.037 0.000 0.806 157 E CB -0.236 29.481 29.700 0.029 0.000 0.750 157 E HN 0.328 nan 8.360 nan 0.000 0.458 158 L N -0.169 121.077 121.223 0.038 0.000 2.093 158 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 158 L C 2.330 179.231 176.870 0.051 0.000 1.085 158 L CA 0.781 55.646 54.840 0.041 0.000 0.755 158 L CB -0.290 41.786 42.059 0.029 0.000 0.904 158 L HN 0.223 nan 8.230 nan 0.000 0.435 159 L N -1.404 119.845 121.223 0.043 0.000 2.156 159 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 159 L C 2.780 179.694 176.870 0.074 0.000 1.095 159 L CA 0.884 55.752 54.840 0.046 0.000 0.770 159 L CB -0.431 41.640 42.059 0.021 0.000 0.914 159 L HN 0.201 nan 8.230 nan 0.000 0.439 160 S N 0.225 115.971 115.700 0.077 0.000 2.355 160 S HA -0.189 4.280 4.470 -0.002 0.000 0.222 160 S C 2.028 176.779 174.600 0.253 0.000 1.031 160 S CA 1.378 59.656 58.200 0.130 0.000 0.993 160 S CB 0.017 63.294 63.200 0.128 0.000 0.859 160 S HN 0.310 nan 8.310 nan 0.000 0.453 161 K N 1.279 121.793 120.400 0.191 0.000 2.147 161 K HA -0.050 4.268 4.320 -0.002 0.000 0.205 161 K C 2.262 178.958 176.600 0.159 0.000 1.049 161 K CA 1.235 57.635 56.287 0.188 0.000 0.936 161 K CB -0.260 32.302 32.500 0.103 0.000 0.722 161 K HN 0.397 nan 8.250 nan 0.000 0.446 162 N N 0.601 119.373 118.700 0.119 0.000 2.120 162 N HA -0.214 4.524 4.740 -0.002 0.000 0.188 162 N C 1.820 177.375 175.510 0.074 0.000 1.024 162 N CA 1.340 54.439 53.050 0.081 0.000 0.852 162 N CB -0.101 38.426 38.487 0.066 0.000 1.003 162 N HN 0.242 nan 8.380 nan 0.000 0.424 163 Y N 1.438 121.717 120.300 -0.036 0.000 2.114 163 Y HA -0.180 4.369 4.550 -0.002 0.000 0.284 163 Y C 2.522 178.350 175.900 -0.119 0.000 1.143 163 Y CA 1.870 59.903 58.100 -0.112 0.000 1.135 163 Y CB -0.806 37.528 38.460 -0.210 0.000 0.980 163 Y HN 0.216 nan 8.280 nan 0.000 0.499 164 H N 0.058 119.121 119.070 -0.012 0.000 2.421 164 H HA -0.113 4.442 4.556 -0.002 0.000 0.298 164 H C 2.355 177.610 175.328 -0.122 0.000 1.087 164 H CA 1.833 57.820 56.048 -0.102 0.000 1.330 164 H CB -0.242 29.555 29.762 0.059 0.000 1.388 164 H HN 0.413 nan 8.280 nan 0.000 0.526 165 L N 0.486 121.734 121.223 0.041 0.000 2.072 165 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 165 L C 2.478 179.319 176.870 -0.050 0.000 1.079 165 L CA 0.927 55.770 54.840 0.005 0.000 0.752 165 L CB -0.199 41.874 42.059 0.022 0.000 0.906 165 L HN 0.206 nan 8.230 nan 0.000 0.436 166 E N 0.106 120.251 120.200 -0.092 0.000 2.110 166 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 166 E C 1.760 178.277 176.600 -0.139 0.000 0.988 166 E CA 0.908 57.246 56.400 -0.104 0.000 0.804 166 E CB -0.169 29.468 29.700 -0.105 0.000 0.745 166 E HN 0.492 nan 8.360 nan 0.000 0.458 167 N N 1.050 119.614 118.700 -0.228 0.000 2.244 167 N HA -0.156 4.583 4.740 -0.002 0.000 0.183 167 N C 1.789 177.237 175.510 -0.102 0.000 1.016 167 N CA 0.912 53.838 53.050 -0.207 0.000 0.866 167 N CB -0.139 38.156 38.487 -0.320 0.000 0.980 167 N HN 0.177 nan 8.380 nan 0.000 0.430 168 E N 0.718 120.876 120.200 -0.070 0.000 2.072 168 E HA -0.023 4.326 4.350 -0.002 0.000 0.190 168 E C 1.829 178.409 176.600 -0.033 0.000 0.982 168 E CA 0.531 56.910 56.400 -0.035 0.000 0.803 168 E CB -0.147 29.544 29.700 -0.016 0.000 0.755 168 E HN -0.008 nan 8.360 nan 0.000 0.453 169 V N 0.840 120.731 119.914 -0.037 0.000 2.343 169 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 169 V C 2.349 178.425 176.094 -0.030 0.000 1.051 169 V CA 1.900 64.183 62.300 -0.029 0.000 1.036 169 V CB -0.906 30.900 31.823 -0.028 0.000 0.654 169 V HN 0.462 nan 8.190 nan 0.000 0.451 170 A N -0.227 122.568 122.820 -0.041 0.000 1.898 170 A HA -0.218 4.100 4.320 -0.002 0.000 0.216 170 A C 2.402 179.969 177.584 -0.029 0.000 1.181 170 A CA 1.859 53.874 52.037 -0.036 0.000 0.620 170 A CB -0.534 18.437 19.000 -0.048 0.000 0.819 170 A HN 0.481 nan 8.150 nan 0.000 0.442 171 R N -0.243 120.238 120.500 -0.032 0.000 2.080 171 R HA -0.100 4.239 4.340 -0.002 0.000 0.236 171 R C 2.004 178.294 176.300 -0.016 0.000 1.137 171 R CA 1.797 57.884 56.100 -0.022 0.000 0.943 171 R CB -0.456 29.831 30.300 -0.021 0.000 0.846 171 R HN 0.511 nan 8.270 nan 0.000 0.431 172 L N 0.650 121.864 121.223 -0.016 0.000 2.083 172 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 172 L C 2.568 179.431 176.870 -0.011 0.000 1.083 172 L CA 1.523 56.356 54.840 -0.012 0.000 0.752 172 L CB -0.370 41.682 42.059 -0.011 0.000 0.899 172 L HN 0.204 nan 8.230 nan 0.000 0.433 173 K N 0.222 120.615 120.400 -0.013 0.000 2.097 173 K HA -0.234 4.084 4.320 -0.002 0.000 0.206 173 K C 2.175 178.769 176.600 -0.009 0.000 1.049 173 K CA 1.399 57.680 56.287 -0.011 0.000 0.933 173 K CB -0.064 32.428 32.500 -0.012 0.000 0.717 173 K HN 0.151 nan 8.250 nan 0.000 0.442 174 K N 1.265 121.659 120.400 -0.010 0.000 2.057 174 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 174 K C 1.949 178.545 176.600 -0.007 0.000 1.050 174 K CA 0.876 57.158 56.287 -0.008 0.000 0.935 174 K CB 0.026 32.521 32.500 -0.009 0.000 0.715 174 K HN 0.020 nan 8.250 nan 0.000 0.439 175 L N 0.745 121.964 121.223 -0.007 0.000 2.093 175 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 175 L C 2.374 179.241 176.870 -0.005 0.000 1.085 175 L CA 0.335 55.172 54.840 -0.005 0.000 0.755 175 L CB -0.451 41.605 42.059 -0.005 0.000 0.904 175 L HN 0.260 nan 8.230 nan 0.000 0.435 176 L N 0.127 121.347 121.223 -0.005 0.000 2.017 176 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 176 L C 2.399 179.266 176.870 -0.004 0.000 1.073 176 L CA 1.790 56.627 54.840 -0.005 0.000 0.745 176 L CB -0.531 41.525 42.059 -0.005 0.000 0.894 176 L HN 0.198 nan 8.230 nan 0.000 0.432 177 E N -0.602 119.596 120.200 -0.004 0.000 2.058 177 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 177 E C 2.284 178.882 176.600 -0.003 0.000 0.997 177 E CA 1.611 58.009 56.400 -0.004 0.000 0.801 177 E CB -0.189 29.509 29.700 -0.004 0.000 0.746 177 E HN 0.483 nan 8.360 nan 0.000 0.450 178 R N 0.292 120.791 120.500 -0.003 0.000 2.096 178 R HA -0.120 4.218 4.340 -0.002 0.000 0.235 178 R C 2.367 178.666 176.300 -0.002 0.000 1.127 178 R CA 1.151 57.249 56.100 -0.002 0.000 0.968 178 R CB -0.298 30.000 30.300 -0.003 0.000 0.861 178 R HN 0.123 nan 8.270 nan 0.000 0.440 179 A N 1.313 124.131 122.820 -0.002 0.000 1.898 179 A HA -0.178 4.140 4.320 -0.002 0.000 0.216 179 A C 1.893 179.476 177.584 -0.002 0.000 1.181 179 A CA 1.277 53.312 52.037 -0.002 0.000 0.620 179 A CB -0.273 18.726 19.000 -0.002 0.000 0.819 179 A HN 0.316 nan 8.150 nan 0.000 0.442 180 E N -0.210 119.989 120.200 -0.002 0.000 2.051 180 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 180 E C 1.983 178.582 176.600 -0.002 0.000 0.991 180 E CA 1.444 57.843 56.400 -0.002 0.000 0.799 180 E CB -0.222 29.476 29.700 -0.002 0.000 0.748 180 E HN 0.735 nan 8.360 nan 0.000 0.449 181 E N 0.523 120.722 120.200 -0.002 0.000 2.153 181 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 181 E C 2.144 178.743 176.600 -0.001 0.000 0.988 181 E CA 0.627 57.026 56.400 -0.001 0.000 0.811 181 E CB -0.046 29.653 29.700 -0.001 0.000 0.746 181 E HN 0.098 nan 8.360 nan 0.000 0.466 182 R N 0.695 121.195 120.500 -0.001 0.000 2.092 182 R HA -0.105 4.234 4.340 -0.002 0.000 0.231 182 R C 2.157 178.457 176.300 -0.001 0.000 1.119 182 R CA 1.280 57.379 56.100 -0.001 0.000 0.970 182 R CB -0.141 30.158 30.300 -0.001 0.000 0.864 182 R HN 0.144 nan 8.270 nan 0.000 0.440 183 A N 1.256 124.076 122.820 -0.001 0.000 1.873 183 A HA -0.145 4.174 4.320 -0.002 0.000 0.215 183 A C 1.909 179.493 177.584 -0.001 0.000 1.186 183 A CA 1.458 53.495 52.037 -0.001 0.000 0.616 183 A CB -0.463 18.537 19.000 -0.001 0.000 0.823 183 A HN 0.503 nan 8.150 nan 0.000 0.442 184 E N -0.673 119.527 120.200 -0.001 0.000 2.130 184 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 184 E C 1.937 178.537 176.600 -0.000 0.000 0.998 184 E CA 1.360 57.760 56.400 -0.001 0.000 0.806 184 E CB -0.304 29.396 29.700 -0.001 0.000 0.738 184 E HN 0.526 nan 8.360 nan 0.000 0.459 185 L N 0.612 121.835 121.223 -0.000 0.000 2.027 185 L HA -0.147 4.191 4.340 -0.002 0.000 0.206 185 L C 2.408 179.278 176.870 -0.000 0.000 1.074 185 L CA 1.878 56.718 54.840 -0.000 0.000 0.745 185 L CB -0.561 41.498 42.059 -0.000 0.000 0.898 185 L HN -0.044 nan 8.230 nan 0.000 0.433 186 S N -0.942 114.758 115.700 -0.000 0.000 2.383 186 S HA -0.194 4.275 4.470 -0.002 0.000 0.227 186 S C 1.875 176.475 174.600 -0.000 0.000 1.026 186 S CA 1.447 59.647 58.200 -0.000 0.000 0.981 186 S CB -0.307 62.893 63.200 -0.000 0.000 0.818 186 S HN 0.627 nan 8.310 nan 0.000 0.472 187 E N 0.087 120.287 120.200 -0.000 0.000 2.110 187 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 187 E C 2.223 178.823 176.600 -0.000 0.000 0.988 187 E CA 0.901 57.301 56.400 -0.000 0.000 0.804 187 E CB -0.535 29.165 29.700 -0.000 0.000 0.745 187 E HN 0.651 nan 8.360 nan 0.000 0.458 188 G N 1.421 110.221 108.800 -0.000 0.000 2.422 188 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.218 188 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.218 188 G C 1.631 176.531 174.900 0.000 0.000 1.146 188 G CA 0.983 46.083 45.100 0.000 0.000 0.769 188 G HN 0.066 nan 8.290 nan 0.000 0.547 189 K N 1.016 121.416 120.400 0.000 0.000 2.057 189 K HA 0.046 4.365 4.320 -0.002 0.000 0.206 189 K C 2.669 179.269 176.600 0.001 0.000 1.050 189 K CA 1.602 57.889 56.287 0.000 0.000 0.935 189 K CB -0.547 31.953 32.500 0.000 0.000 0.715 189 K HN 0.192 nan 8.250 nan 0.000 0.439 190 S N 0.201 115.901 115.700 0.000 0.000 2.368 190 S HA -0.086 4.382 4.470 -0.002 0.000 0.225 190 S C 1.960 176.560 174.600 0.001 0.000 1.030 190 S CA 1.080 59.281 58.200 0.000 0.000 0.999 190 S CB -0.479 62.722 63.200 0.000 0.000 0.844 190 S HN 0.525 nan 8.310 nan 0.000 0.459 191 A N 1.499 124.319 122.820 0.000 0.000 1.908 191 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 191 A C 2.002 179.587 177.584 0.001 0.000 1.181 191 A CA 1.560 53.597 52.037 0.000 0.000 0.627 191 A CB -0.535 18.465 19.000 0.000 0.000 0.818 191 A HN 0.552 nan 8.150 nan 0.000 0.445 192 E N -0.378 119.823 120.200 0.001 0.000 2.072 192 E HA -0.115 4.233 4.350 -0.002 0.000 0.191 192 E C 1.966 178.567 176.600 0.001 0.000 0.985 192 E CA 1.021 57.422 56.400 0.001 0.000 0.801 192 E CB -0.258 29.443 29.700 0.001 0.000 0.750 192 E HN 0.629 nan 8.360 nan 0.000 0.452 193 L N 1.193 122.417 121.223 0.001 0.000 2.083 193 L HA -0.194 4.144 4.340 -0.002 0.000 0.209 193 L C 2.411 179.282 176.870 0.001 0.000 1.083 193 L CA 1.021 55.862 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 0.112 nan 8.230 nan 0.000 0.433 194 E N 0.148 120.349 120.200 0.001 0.000 2.110 194 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 194 E C 2.017 178.618 176.600 0.001 0.000 0.988 194 E CA 1.294 57.694 56.400 0.001 0.000 0.804 194 E CB -0.078 29.623 29.700 0.001 0.000 0.745 194 E HN 0.607 nan 8.360 nan 0.000 0.458 195 E N 0.732 120.932 120.200 0.001 0.000 2.106 195 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 195 E C 2.064 178.665 176.600 0.001 0.000 0.984 195 E CA 0.655 57.056 56.400 0.001 0.000 0.806 195 E CB 0.007 29.708 29.700 0.001 0.000 0.750 195 E HN 0.253 nan 8.360 nan 0.000 0.458 196 E N 0.576 120.777 120.200 0.002 0.000 2.072 196 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 196 E C 2.045 178.646 176.600 0.002 0.000 0.985 196 E CA 0.498 56.899 56.400 0.002 0.000 0.801 196 E CB 0.076 29.777 29.700 0.002 0.000 0.750 196 E HN 0.085 nan 8.360 nan 0.000 0.452 197 L N 1.641 122.865 121.223 0.002 0.000 2.083 197 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 197 L C 2.256 179.127 176.870 0.002 0.000 1.083 197 L CA 1.899 56.740 54.840 0.002 0.000 0.752 197 L CB -0.429 41.631 42.059 0.002 0.000 0.899 197 L HN -0.010 nan 8.230 nan 0.000 0.433 198 K N -1.496 118.905 120.400 0.002 0.000 2.057 198 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 198 K C 1.853 178.454 176.600 0.002 0.000 1.049 198 K CA 1.907 58.195 56.287 0.002 0.000 0.931 198 K CB -0.216 32.285 32.500 0.001 0.000 0.714 198 K HN 0.367 nan 8.250 nan 0.000 0.440 199 T N 0.828 115.383 114.554 0.002 0.000 2.674 199 T HA -0.113 4.236 4.350 -0.002 0.000 0.265 199 T C 1.884 176.586 174.700 0.003 0.000 1.039 199 T CA 1.596 63.697 62.100 0.002 0.000 1.150 199 T CB -0.172 68.697 68.868 0.002 0.000 0.864 199 T HN 0.029 nan 8.240 nan 0.000 0.427 200 V N 1.556 121.472 119.914 0.004 0.000 2.343 200 V HA -0.176 3.942 4.120 -0.002 0.000 0.247 200 V C 2.769 178.866 176.094 0.005 0.000 1.051 200 V CA 1.949 64.251 62.300 0.005 0.000 1.036 200 V CB -1.231 30.595 31.823 0.005 0.000 0.654 200 V HN 0.522 nan 8.190 nan 0.000 0.451 201 T N 0.334 114.890 114.554 0.004 0.000 2.788 201 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 201 T C 1.855 176.557 174.700 0.004 0.000 1.044 201 T CA 1.546 63.649 62.100 0.004 0.000 1.139 201 T CB -0.353 68.517 68.868 0.003 0.000 0.867 201 T HN 0.435 nan 8.240 nan 0.000 0.454 202 N N 1.621 120.323 118.700 0.003 0.000 2.142 202 N HA -0.032 4.706 4.740 -0.002 0.000 0.186 202 N C 1.764 177.276 175.510 0.003 0.000 1.023 202 N CA 0.783 53.834 53.050 0.002 0.000 0.852 202 N CB -0.510 37.978 38.487 0.001 0.000 0.998 202 N HN 0.325 nan 8.380 nan 0.000 0.424 203 N N 1.090 119.793 118.700 0.004 0.000 2.205 203 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 203 N C 1.747 177.262 175.510 0.009 0.000 1.015 203 N CA 0.371 53.425 53.050 0.006 0.000 0.862 203 N CB -0.429 38.062 38.487 0.007 0.000 0.986 203 N HN 0.190 nan 8.380 nan 0.000 0.429 204 L N 1.650 122.878 121.223 0.009 0.000 2.027 204 L HA -0.079 4.260 4.340 -0.002 0.000 0.206 204 L C 1.821 178.697 176.870 0.011 0.000 1.074 204 L CA 1.746 56.593 54.840 0.011 0.000 0.745 204 L CB -0.460 41.605 42.059 0.010 0.000 0.898 204 L HN -0.015 nan 8.230 nan 0.000 0.433 205 K N -0.963 119.441 120.400 0.007 0.000 2.097 205 K HA -0.111 4.208 4.320 -0.002 0.000 0.206 205 K C 2.048 178.650 176.600 0.003 0.000 1.049 205 K CA 1.530 57.820 56.287 0.005 0.000 0.933 205 K CB -0.244 32.257 32.500 0.002 0.000 0.717 205 K HN 0.306 nan 8.250 nan 0.000 0.442 206 S N 1.390 117.091 115.700 0.002 0.000 2.382 206 S HA -0.058 4.410 4.470 -0.002 0.000 0.228 206 S C 1.880 176.480 174.600 -0.000 0.000 1.027 206 S CA 0.950 59.148 58.200 -0.003 0.000 0.991 206 S CB -0.148 63.050 63.200 -0.003 0.000 0.823 206 S HN 0.204 nan 8.310 nan 0.000 0.469 207 L N 1.141 122.371 121.223 0.012 0.000 2.109 207 L HA -0.068 4.271 4.340 -0.002 0.000 0.207 207 L C 2.461 179.350 176.870 0.032 0.000 1.086 207 L CA 1.095 55.951 54.840 0.027 0.000 0.760 207 L CB -0.565 41.516 42.059 0.036 0.000 0.910 207 L HN 0.354 nan 8.230 nan 0.000 0.437 208 E N 0.440 120.654 120.200 0.023 0.000 2.077 208 E HA -0.209 4.139 4.350 -0.002 0.000 0.193 208 E C 2.314 178.924 176.600 0.018 0.000 0.989 208 E CA 1.164 57.579 56.400 0.025 0.000 0.800 208 E CB -0.160 29.550 29.700 0.017 0.000 0.746 208 E HN 0.488 nan 8.360 nan 0.000 0.452 209 A N 1.415 124.237 122.820 0.002 0.000 1.902 209 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 209 A C 2.154 179.719 177.584 -0.032 0.000 1.181 209 A CA 1.679 53.708 52.037 -0.013 0.000 0.623 209 A CB -0.536 18.452 19.000 -0.020 0.000 0.818 209 A HN 0.242 nan 8.150 nan 0.000 0.443 210 Q N -0.586 119.188 119.800 -0.043 0.000 2.167 210 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 210 Q C 2.105 178.061 176.000 -0.072 0.000 0.970 210 Q CA 1.394 57.126 55.803 -0.118 0.000 0.855 210 Q CB -0.310 28.363 28.738 -0.108 0.000 0.911 210 Q HN 0.606 nan 8.270 nan 0.000 0.438 211 A N 0.555 123.418 122.820 0.071 0.000 1.898 211 A HA -0.195 4.123 4.320 -0.002 0.000 0.216 211 A C 1.877 179.538 177.584 0.129 0.000 1.181 211 A CA 1.609 53.755 52.037 0.182 0.000 0.620 211 A CB -0.548 18.530 19.000 0.130 0.000 0.819 211 A HN 0.441 nan 8.150 nan 0.000 0.442 212 E N 0.533 120.767 120.200 0.056 0.000 2.110 212 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 212 E C 1.884 178.502 176.600 0.029 0.000 0.988 212 E CA 1.681 58.104 56.400 0.039 0.000 0.804 212 E CB -0.217 29.492 29.700 0.015 0.000 0.745 212 E HN 0.639 nan 8.360 nan 0.000 0.458 213 K N -1.031 119.361 120.400 -0.013 0.000 2.148 213 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 213 K C 2.187 178.788 176.600 0.003 0.000 1.050 213 K CA 1.184 57.441 56.287 -0.050 0.000 0.942 213 K CB -0.270 32.151 32.500 -0.132 0.000 0.724 213 K HN 0.293 nan 8.250 nan 0.000 0.446 214 Y N 0.800 121.107 120.300 0.013 0.000 2.242 214 Y HA -0.249 4.299 4.550 -0.002 0.000 0.291 214 Y C 2.990 178.910 175.900 0.034 0.000 1.137 214 Y CA 0.813 58.933 58.100 0.032 0.000 1.181 214 Y CB 0.071 38.553 38.460 0.037 0.000 0.989 214 Y HN 0.096 nan 8.280 nan 0.000 0.527 215 S N 0.036 115.850 115.700 0.191 0.000 2.344 215 S HA -0.252 4.217 4.470 -0.002 0.000 0.217 215 S C 1.886 176.531 174.600 0.075 0.000 1.033 215 S CA 1.653 59.920 58.200 0.112 0.000 1.017 215 S CB -0.378 62.868 63.200 0.077 0.000 0.941 215 S HN 0.476 nan 8.310 nan 0.000 0.430 216 Q N 0.456 120.283 119.800 0.044 0.000 2.217 216 Q HA -0.219 4.120 4.340 -0.002 0.000 0.209 216 Q C 2.240 178.230 176.000 -0.017 0.000 0.988 216 Q CA 1.613 57.421 55.803 0.009 0.000 0.878 216 Q CB -0.256 28.478 28.738 -0.008 0.000 0.909 216 Q HN 0.548 nan 8.270 nan 0.000 0.424 217 K N 1.061 121.455 120.400 -0.011 0.000 2.167 217 K HA -0.168 4.151 4.320 -0.002 0.000 0.203 217 K C 1.964 178.516 176.600 -0.080 0.000 1.052 217 K CA 0.957 57.175 56.287 -0.115 0.000 0.956 217 K CB 0.095 32.550 32.500 -0.075 0.000 0.735 217 K HN 0.177 nan 8.250 nan 0.000 0.451 218 E N 0.710 120.979 120.200 0.115 0.000 2.085 218 E HA -0.227 4.121 4.350 -0.002 0.000 0.194 218 E C 1.075 177.760 176.600 0.141 0.000 0.994 218 E CA 1.648 58.178 56.400 0.216 0.000 0.801 218 E CB 0.060 29.850 29.700 0.151 0.000 0.743 218 E HN 0.332 nan 8.360 nan 0.000 0.453 219 D N 0.238 120.675 120.400 0.062 0.000 2.178 219 D HA -0.140 4.499 4.640 -0.002 0.000 0.202 219 D C 1.858 178.171 176.300 0.022 0.000 0.974 219 D CA 0.852 54.876 54.000 0.041 0.000 0.841 219 D CB -0.093 40.719 40.800 0.020 0.000 0.953 219 D HN 0.053 nan 8.370 nan 0.000 0.478 220 K N 0.233 120.610 120.400 -0.039 0.000 2.026 220 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 220 K C 1.980 178.557 176.600 -0.038 0.000 1.048 220 K CA 1.022 57.252 56.287 -0.096 0.000 0.929 220 K CB -0.434 31.926 32.500 -0.233 0.000 0.713 220 K HN 0.079 nan 8.250 nan 0.000 0.439 221 Y N 1.548 121.860 120.300 0.019 0.000 2.097 221 Y HA -0.175 4.373 4.550 -0.002 0.000 0.282 221 Y C 2.218 178.125 175.900 0.011 0.000 1.152 221 Y CA 1.518 59.627 58.100 0.016 0.000 1.136 221 Y CB -0.433 38.038 38.460 0.019 0.000 0.975 221 Y HN 0.141 nan 8.280 nan 0.000 0.498 222 E N 0.221 120.530 120.200 0.182 0.000 2.130 222 E HA -0.268 4.081 4.350 -0.002 0.000 0.196 222 E C 2.129 178.770 176.600 0.069 0.000 0.998 222 E CA 1.426 57.885 56.400 0.098 0.000 0.806 222 E CB -0.321 29.422 29.700 0.071 0.000 0.738 222 E HN 0.645 nan 8.360 nan 0.000 0.459 223 E N 0.807 121.042 120.200 0.058 0.000 2.031 223 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 223 E C 2.121 178.745 176.600 0.040 0.000 0.994 223 E CA 1.365 57.786 56.400 0.036 0.000 0.800 223 E CB -0.007 29.703 29.700 0.018 0.000 0.752 223 E HN 0.267 nan 8.360 nan 0.000 0.447 224 E N 0.278 120.512 120.200 0.056 0.000 2.110 224 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 224 E C 2.105 178.740 176.600 0.058 0.000 0.988 224 E CA 1.166 57.601 56.400 0.058 0.000 0.804 224 E CB -0.111 29.637 29.700 0.081 0.000 0.745 224 E HN 0.370 nan 8.360 nan 0.000 0.458 225 I N 1.015 121.626 120.570 0.069 0.000 2.286 225 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 225 I C 2.688 178.825 176.117 0.033 0.000 1.115 225 I CA 1.107 62.435 61.300 0.048 0.000 1.392 225 I CB -0.302 37.726 38.000 0.045 0.000 1.065 225 I HN 0.144 nan 8.210 nan 0.000 0.418 226 K N 1.251 121.670 120.400 0.032 0.000 2.002 226 K HA -0.156 4.163 4.320 -0.002 0.000 0.209 226 K C 2.151 178.763 176.600 0.019 0.000 1.048 226 K CA 1.592 57.893 56.287 0.022 0.000 0.930 226 K CB -0.083 32.429 32.500 0.020 0.000 0.714 226 K HN 0.061 nan 8.250 nan 0.000 0.438 227 V N 2.211 122.137 119.914 0.020 0.000 2.252 227 V HA -0.306 3.813 4.120 -0.002 0.000 0.249 227 V C 2.471 178.575 176.094 0.017 0.000 1.056 227 V CA 1.931 64.241 62.300 0.017 0.000 1.022 227 V CB -0.449 31.385 31.823 0.017 0.000 0.641 227 V HN 0.363 nan 8.190 nan 0.000 0.445 228 L N -0.327 120.908 121.223 0.021 0.000 2.042 228 L HA -0.180 4.158 4.340 -0.002 0.000 0.210 228 L C 2.625 179.504 176.870 0.015 0.000 1.076 228 L CA 1.759 56.610 54.840 0.019 0.000 0.749 228 L CB -0.590 41.483 42.059 0.023 0.000 0.893 228 L HN 0.331 nan 8.230 nan 0.000 0.432 229 S N -0.482 115.227 115.700 0.015 0.000 2.368 229 S HA -0.175 4.294 4.470 -0.002 0.000 0.225 229 S C 1.497 176.103 174.600 0.010 0.000 1.030 229 S CA 1.298 59.505 58.200 0.012 0.000 0.999 229 S CB -0.223 62.984 63.200 0.011 0.000 0.844 229 S HN 0.438 nan 8.310 nan 0.000 0.459 230 D N 1.205 121.611 120.400 0.010 0.000 2.097 230 D HA -0.024 4.615 4.640 -0.002 0.000 0.197 230 D C 1.974 178.278 176.300 0.008 0.000 0.984 230 D CA 0.995 54.999 54.000 0.007 0.000 0.826 230 D CB -0.171 40.633 40.800 0.007 0.000 0.973 230 D HN 0.335 nan 8.370 nan 0.000 0.460 231 K N 0.103 120.509 120.400 0.009 0.000 2.057 231 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 231 K C 2.042 178.649 176.600 0.011 0.000 1.049 231 K CA 0.408 56.701 56.287 0.010 0.000 0.931 231 K CB -0.217 32.290 32.500 0.011 0.000 0.714 231 K HN 0.037 nan 8.250 nan 0.000 0.440 232 L N 2.272 123.502 121.223 0.011 0.000 2.012 232 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 232 L C 2.285 179.162 176.870 0.012 0.000 1.073 232 L CA 1.899 56.746 54.840 0.012 0.000 0.748 232 L CB -0.572 41.494 42.059 0.011 0.000 0.891 232 L HN 0.069 nan 8.230 nan 0.000 0.431 233 K N -0.859 119.547 120.400 0.010 0.000 2.032 233 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 233 K C 1.881 178.487 176.600 0.010 0.000 1.048 233 K CA 1.769 58.061 56.287 0.009 0.000 0.927 233 K CB -0.185 32.318 32.500 0.006 0.000 0.712 233 K HN 0.372 nan 8.250 nan 0.000 0.441 234 E N 0.502 120.707 120.200 0.008 0.000 2.077 234 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 234 E C 2.009 178.618 176.600 0.015 0.000 0.989 234 E CA 1.269 57.673 56.400 0.006 0.000 0.800 234 E CB -0.372 29.330 29.700 0.003 0.000 0.746 234 E HN 0.489 nan 8.360 nan 0.000 0.452 235 A N 1.364 124.194 122.820 0.017 0.000 1.933 235 A HA -0.202 4.116 4.320 -0.002 0.000 0.218 235 A C 2.050 179.651 177.584 0.029 0.000 1.175 235 A CA 1.547 53.598 52.037 0.023 0.000 0.628 235 A CB -0.422 18.590 19.000 0.019 0.000 0.814 235 A HN 0.219 nan 8.150 nan 0.000 0.444 236 E N -0.875 119.340 120.200 0.025 0.000 2.106 236 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 236 E C 2.027 178.651 176.600 0.041 0.000 0.984 236 E CA 1.455 57.872 56.400 0.029 0.000 0.806 236 E CB -0.268 29.445 29.700 0.022 0.000 0.750 236 E HN 0.584 nan 8.360 nan 0.000 0.458 237 T N 0.860 115.436 114.554 0.038 0.000 2.746 237 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 237 T C 1.824 176.576 174.700 0.088 0.000 1.039 237 T CA 1.260 63.388 62.100 0.048 0.000 1.142 237 T CB -0.147 68.731 68.868 0.018 0.000 0.866 237 T HN 0.130 nan 8.240 nan 0.000 0.444 238 R N 0.832 121.378 120.500 0.076 0.000 2.073 238 R HA -0.052 4.286 4.340 -0.002 0.000 0.234 238 R C 2.622 179.002 176.300 0.133 0.000 1.134 238 R CA 1.457 57.626 56.100 0.116 0.000 0.952 238 R CB -0.465 29.880 30.300 0.074 0.000 0.850 238 R HN 0.373 nan 8.270 nan 0.000 0.433 239 A N 0.849 123.717 122.820 0.080 0.000 1.877 239 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 239 A C 2.035 179.653 177.584 0.057 0.000 1.186 239 A CA 1.731 53.801 52.037 0.056 0.000 0.620 239 A CB -0.655 18.366 19.000 0.035 0.000 0.822 239 A HN 0.581 nan 8.150 nan 0.000 0.443 240 E N -1.390 118.853 120.200 0.072 0.000 2.058 240 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 240 E C 1.762 178.419 176.600 0.095 0.000 0.997 240 E CA 1.462 57.902 56.400 0.068 0.000 0.801 240 E CB -0.273 29.469 29.700 0.070 0.000 0.746 240 E HN 0.593 nan 8.360 nan 0.000 0.450 241 F N 0.992 120.942 119.950 0.001 0.000 2.102 241 F HA -0.139 4.387 4.527 -0.002 0.000 0.298 241 F C 1.982 177.782 175.800 0.000 0.000 1.105 241 F CA 1.649 59.649 58.000 0.001 0.000 1.239 241 F CB -0.641 38.360 39.000 0.001 0.000 0.991 241 F HN 0.068 nan 8.300 nan 0.000 0.474 242 A N 0.108 122.855 122.820 -0.120 0.000 1.930 242 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 242 A C 2.125 179.595 177.584 -0.189 0.000 1.175 242 A CA 1.747 53.651 52.037 -0.221 0.000 0.627 242 A CB -0.837 18.137 19.000 -0.043 0.000 0.815 242 A HN 0.575 nan 8.150 nan 0.000 0.443 243 E N -0.591 119.547 120.200 -0.103 0.000 2.150 243 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 243 E C 2.183 178.722 176.600 -0.103 0.000 0.985 243 E CA 0.638 56.990 56.400 -0.079 0.000 0.814 243 E CB -0.134 29.544 29.700 -0.036 0.000 0.752 243 E HN 0.433 nan 8.360 nan 0.000 0.466 244 R N 0.378 120.802 120.500 -0.126 0.000 2.153 244 R HA 0.044 4.383 4.340 -0.002 0.000 0.218 244 R C 2.327 178.517 176.300 -0.183 0.000 1.072 244 R CA 0.608 56.639 56.100 -0.116 0.000 0.990 244 R CB -0.084 30.176 30.300 -0.066 0.000 0.889 244 R HN 0.037 nan 8.270 nan 0.000 0.452 245 S N 0.669 116.170 115.700 -0.332 0.000 2.383 245 S HA -0.064 4.405 4.470 -0.002 0.000 0.227 245 S C 2.152 176.637 174.600 -0.191 0.000 1.026 245 S CA 0.854 58.846 58.200 -0.346 0.000 0.981 245 S CB -0.093 62.762 63.200 -0.576 0.000 0.818 245 S HN 0.036 nan 8.310 nan 0.000 0.472 246 V N 1.953 121.772 119.914 -0.158 0.000 2.287 246 V HA -0.207 3.912 4.120 -0.002 0.000 0.248 246 V C 2.525 178.574 176.094 -0.075 0.000 1.053 246 V CA 2.164 64.405 62.300 -0.098 0.000 1.027 246 V CB -1.362 30.414 31.823 -0.077 0.000 0.646 246 V HN 0.507 nan 8.190 nan 0.000 0.447 247 T N 0.735 115.245 114.554 -0.073 0.000 2.720 247 T HA -0.239 4.110 4.350 -0.002 0.000 0.268 247 T C 1.842 176.513 174.700 -0.047 0.000 1.037 247 T CA 1.995 64.064 62.100 -0.052 0.000 1.144 247 T CB -0.279 68.562 68.868 -0.045 0.000 0.864 247 T HN 0.762 nan 8.240 nan 0.000 0.444 248 K N 1.417 121.781 120.400 -0.059 0.000 2.057 248 K HA 0.024 4.343 4.320 -0.002 0.000 0.206 248 K C 2.239 178.816 176.600 -0.039 0.000 1.050 248 K CA 1.208 57.468 56.287 -0.045 0.000 0.935 248 K CB -0.670 31.800 32.500 -0.049 0.000 0.715 248 K HN 0.253 nan 8.250 nan 0.000 0.439 249 L N 1.374 122.566 121.223 -0.051 0.000 2.046 249 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 249 L C 2.463 179.315 176.870 -0.030 0.000 1.077 249 L CA 1.513 56.329 54.840 -0.039 0.000 0.747 249 L CB -0.492 41.539 42.059 -0.047 0.000 0.896 249 L HN 0.312 nan 8.230 nan 0.000 0.432 250 E N 0.025 120.205 120.200 -0.033 0.000 2.153 250 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 250 E C 2.040 178.628 176.600 -0.021 0.000 0.988 250 E CA 0.972 57.356 56.400 -0.026 0.000 0.811 250 E CB 0.035 29.718 29.700 -0.028 0.000 0.746 250 E HN 0.213 nan 8.360 nan 0.000 0.466 251 K N 0.890 121.277 120.400 -0.021 0.000 2.025 251 K HA -0.044 4.275 4.320 -0.002 0.000 0.207 251 K C 2.148 178.742 176.600 -0.011 0.000 1.049 251 K CA 1.419 57.697 56.287 -0.015 0.000 0.933 251 K CB -0.311 32.181 32.500 -0.014 0.000 0.714 251 K HN -0.121 nan 8.250 nan 0.000 0.438 252 S N 0.628 116.321 115.700 -0.012 0.000 2.374 252 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 252 S C 1.871 176.468 174.600 -0.005 0.000 1.037 252 S CA 1.579 59.775 58.200 -0.007 0.000 1.024 252 S CB -0.397 62.798 63.200 -0.008 0.000 0.861 252 S HN 0.290 nan 8.310 nan 0.000 0.456 253 I N 1.487 122.052 120.570 -0.009 0.000 2.226 253 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 253 I C 2.030 178.144 176.117 -0.005 0.000 1.100 253 I CA 1.203 62.499 61.300 -0.007 0.000 1.374 253 I CB -0.410 37.583 38.000 -0.011 0.000 1.057 253 I HN 0.204 nan 8.210 nan 0.000 0.413 254 D N 0.810 121.205 120.400 -0.008 0.000 2.117 254 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 254 D C 1.720 178.019 176.300 -0.000 0.000 0.987 254 D CA 1.261 55.256 54.000 -0.008 0.000 0.829 254 D CB -0.351 40.441 40.800 -0.012 0.000 0.961 254 D HN 0.294 nan 8.370 nan 0.000 0.460 255 D N 0.067 120.468 120.400 0.002 0.000 2.178 255 D HA -0.055 4.583 4.640 -0.002 0.000 0.202 255 D C 2.277 178.586 176.300 0.015 0.000 0.974 255 D CA 0.289 54.294 54.000 0.008 0.000 0.841 255 D CB -0.104 40.700 40.800 0.006 0.000 0.953 255 D HN 0.233 nan 8.370 nan 0.000 0.478 256 L N 0.555 121.785 121.223 0.012 0.000 2.095 256 L HA -0.051 4.287 4.340 -0.002 0.000 0.204 256 L C 2.288 179.174 176.870 0.026 0.000 1.080 256 L CA 0.837 55.687 54.840 0.016 0.000 0.759 256 L CB -0.138 41.927 42.059 0.009 0.000 0.914 256 L HN -0.056 nan 8.230 nan 0.000 0.439 257 E N 0.085 120.298 120.200 0.022 0.000 2.110 257 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 257 E C 1.536 178.175 176.600 0.065 0.000 0.988 257 E CA 1.327 57.747 56.400 0.033 0.000 0.804 257 E CB -0.059 29.647 29.700 0.010 0.000 0.745 257 E HN 0.511 nan 8.360 nan 0.000 0.458 258 D N 0.484 120.915 120.400 0.052 0.000 2.149 258 D HA -0.148 4.490 4.640 -0.002 0.000 0.201 258 D C 1.852 178.223 176.300 0.117 0.000 0.972 258 D CA 0.804 54.855 54.000 0.084 0.000 0.835 258 D CB -0.139 40.688 40.800 0.043 0.000 0.966 258 D HN 0.293 nan 8.370 nan 0.000 0.476 259 E N 0.417 120.661 120.200 0.073 0.000 2.150 259 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 259 E C 2.087 178.723 176.600 0.059 0.000 0.985 259 E CA 0.356 56.791 56.400 0.058 0.000 0.814 259 E CB -0.003 29.718 29.700 0.035 0.000 0.752 259 E HN 0.053 nan 8.360 nan 0.000 0.466 260 L N 0.260 121.523 121.223 0.066 0.000 2.072 260 L HA -0.115 4.223 4.340 -0.002 0.000 0.205 260 L C 2.209 179.124 176.870 0.075 0.000 1.079 260 L CA 1.631 56.503 54.840 0.053 0.000 0.752 260 L CB -0.755 41.333 42.059 0.049 0.000 0.906 260 L HN 0.257 nan 8.230 nan 0.000 0.436 261 Y N 0.173 120.474 120.300 0.001 0.000 2.181 261 Y HA -0.232 4.317 4.550 -0.002 0.000 0.288 261 Y C 2.364 178.272 175.900 0.014 0.000 1.146 261 Y CA 1.745 59.849 58.100 0.006 0.000 1.164 261 Y CB -0.605 37.858 38.460 0.005 0.000 0.982 261 Y HN 0.243 nan 8.280 nan 0.000 0.515 262 A N 0.193 123.032 122.820 0.032 0.000 1.902 262 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 262 A C 2.143 179.683 177.584 -0.074 0.000 1.181 262 A CA 1.758 53.768 52.037 -0.045 0.000 0.623 262 A CB -0.684 18.340 19.000 0.040 0.000 0.818 262 A HN 0.594 nan 8.150 nan 0.000 0.443 263 Q N -0.105 119.677 119.800 -0.030 0.000 2.096 263 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 263 Q C 1.927 177.916 176.000 -0.018 0.000 0.982 263 Q CA 1.690 57.486 55.803 -0.013 0.000 0.850 263 Q CB -0.292 28.445 28.738 -0.001 0.000 0.901 263 Q HN 0.690 nan 8.270 nan 0.000 0.422 264 K N 0.373 120.730 120.400 -0.071 0.000 2.283 264 K HA -0.036 4.282 4.320 -0.002 0.000 0.202 264 K C 2.163 178.725 176.600 -0.063 0.000 1.048 264 K CA 0.499 56.749 56.287 -0.061 0.000 0.948 264 K CB 0.010 32.450 32.500 -0.101 0.000 0.742 264 K HN 0.172 nan 8.250 nan 0.000 0.458 265 L N 0.953 122.067 121.223 -0.183 0.000 2.072 265 L HA -0.161 4.178 4.340 -0.002 0.000 0.205 265 L C 2.585 179.417 176.870 -0.064 0.000 1.079 265 L CA 1.200 55.934 54.840 -0.177 0.000 0.752 265 L CB -0.258 41.647 42.059 -0.257 0.000 0.906 265 L HN 0.159 nan 8.230 nan 0.000 0.436 266 K N -0.602 119.778 120.400 -0.034 0.000 2.097 266 K HA -0.265 4.054 4.320 -0.002 0.000 0.206 266 K C 2.226 178.833 176.600 0.012 0.000 1.049 266 K CA 1.559 57.842 56.287 -0.008 0.000 0.933 266 K CB -0.218 32.286 32.500 0.006 0.000 0.717 266 K HN 0.152 nan 8.250 nan 0.000 0.442 267 Y N 1.604 121.869 120.300 -0.059 0.000 2.163 267 Y HA -0.221 4.328 4.550 -0.002 0.000 0.288 267 Y C 2.281 178.155 175.900 -0.044 0.000 1.136 267 Y CA 2.133 60.206 58.100 -0.046 0.000 1.147 267 Y CB -0.117 38.317 38.460 -0.044 0.000 0.987 267 Y HN -0.018 nan 8.280 nan 0.000 0.509 268 K N 0.276 120.717 120.400 0.069 0.000 2.103 268 K HA -0.229 4.090 4.320 -0.002 0.000 0.207 268 K C 2.148 178.691 176.600 -0.093 0.000 1.048 268 K CA 1.363 57.647 56.287 -0.006 0.000 0.930 268 K CB -0.434 32.079 32.500 0.022 0.000 0.716 268 K HN 0.410 nan 8.250 nan 0.000 0.444 269 A N 1.624 124.395 122.820 -0.082 0.000 1.845 269 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 269 A C 2.180 179.697 177.584 -0.111 0.000 1.195 269 A CA 1.636 53.626 52.037 -0.079 0.000 0.616 269 A CB -0.728 18.238 19.000 -0.057 0.000 0.832 269 A HN 0.497 nan 8.150 nan 0.000 0.443 270 I N -0.316 120.166 120.570 -0.148 0.000 2.335 270 I HA -0.237 3.932 4.170 -0.002 0.000 0.251 270 I C 2.410 178.405 176.117 -0.203 0.000 1.129 270 I CA 1.643 62.846 61.300 -0.162 0.000 1.402 270 I CB -0.008 37.888 38.000 -0.173 0.000 1.069 270 I HN 0.278 nan 8.210 nan 0.000 0.424 271 S N 0.404 115.928 115.700 -0.294 0.000 2.368 271 S HA -0.222 4.247 4.470 -0.002 0.000 0.225 271 S C 1.742 176.260 174.600 -0.137 0.000 1.030 271 S CA 1.599 59.642 58.200 -0.262 0.000 0.999 271 S CB -0.256 62.765 63.200 -0.298 0.000 0.844 271 S HN 0.536 nan 8.310 nan 0.000 0.459 272 E N 0.903 121.039 120.200 -0.107 0.000 2.051 272 E HA -0.158 4.190 4.350 -0.002 0.000 0.192 272 E C 2.120 178.685 176.600 -0.058 0.000 0.991 272 E CA 1.116 57.477 56.400 -0.066 0.000 0.799 272 E CB -0.130 29.540 29.700 -0.050 0.000 0.748 272 E HN 0.563 nan 8.360 nan 0.000 0.449 273 E N 0.407 120.568 120.200 -0.065 0.000 2.153 273 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 273 E C 2.013 178.582 176.600 -0.052 0.000 0.988 273 E CA 0.924 57.292 56.400 -0.052 0.000 0.811 273 E CB -0.121 29.547 29.700 -0.054 0.000 0.746 273 E HN 0.266 nan 8.360 nan 0.000 0.466 274 M N 0.975 120.533 119.600 -0.069 0.000 2.175 274 M HA -0.157 4.322 4.480 -0.002 0.000 0.264 274 M C 1.756 178.029 176.300 -0.045 0.000 1.063 274 M CA 1.503 56.767 55.300 -0.061 0.000 1.119 274 M CB 0.188 32.739 32.600 -0.082 0.000 1.377 274 M HN -0.141 nan 8.290 nan 0.000 0.415 275 K N -0.184 120.189 120.400 -0.044 0.000 2.211 275 K HA -0.155 4.163 4.320 -0.002 0.000 0.203 275 K C 1.965 178.551 176.600 -0.024 0.000 1.050 275 K CA 1.347 57.616 56.287 -0.031 0.000 0.945 275 K CB -0.151 32.332 32.500 -0.028 0.000 0.732 275 K HN 0.598 nan 8.250 nan 0.000 0.451 276 Q N 0.663 120.448 119.800 -0.026 0.000 2.046 276 Q HA -0.062 4.277 4.340 -0.002 0.000 0.200 276 Q C 2.244 178.234 176.000 -0.017 0.000 0.975 276 Q CA 1.009 56.800 55.803 -0.020 0.000 0.836 276 Q CB -0.056 28.670 28.738 -0.020 0.000 0.896 276 Q HN 0.276 nan 8.270 nan 0.000 0.428 277 L N 0.696 121.907 121.223 -0.021 0.000 2.046 277 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 277 L C 2.162 179.023 176.870 -0.015 0.000 1.077 277 L CA 1.198 56.027 54.840 -0.017 0.000 0.747 277 L CB -0.324 41.722 42.059 -0.021 0.000 0.896 277 L HN 0.256 nan 8.230 nan 0.000 0.432 278 E N -0.067 120.123 120.200 -0.017 0.000 2.110 278 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 278 E C 1.647 178.240 176.600 -0.011 0.000 0.988 278 E CA 1.306 57.697 56.400 -0.015 0.000 0.804 278 E CB -0.077 29.613 29.700 -0.017 0.000 0.745 278 E HN 0.464 nan 8.360 nan 0.000 0.458 279 D N 0.517 120.910 120.400 -0.011 0.000 2.144 279 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 279 D C 1.808 178.106 176.300 -0.003 0.000 0.978 279 D CA 0.955 54.951 54.000 -0.007 0.000 0.833 279 D CB -0.064 40.732 40.800 -0.007 0.000 0.961 279 D HN -0.075 nan 8.370 nan 0.000 0.470 280 K N 0.634 121.032 120.400 -0.004 0.000 2.026 280 K HA -0.083 4.236 4.320 -0.002 0.000 0.208 280 K C 1.908 178.509 176.600 0.002 0.000 1.048 280 K CA 0.705 56.992 56.287 -0.000 0.000 0.929 280 K CB -0.569 31.929 32.500 -0.003 0.000 0.713 280 K HN -0.048 nan 8.250 nan 0.000 0.439 281 V N 1.405 121.317 119.914 -0.002 0.000 2.287 281 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 281 V C 2.046 178.140 176.094 -0.001 0.000 1.053 281 V CA 2.276 64.575 62.300 -0.002 0.000 1.027 281 V CB -0.499 31.320 31.823 -0.006 0.000 0.646 281 V HN 0.435 nan 8.190 nan 0.000 0.447 282 E N -0.225 119.973 120.200 -0.003 0.000 2.058 282 E HA -0.296 4.052 4.350 -0.002 0.000 0.194 282 E C 2.285 178.889 176.600 0.007 0.000 0.997 282 E CA 1.523 57.920 56.400 -0.004 0.000 0.801 282 E CB -0.225 29.471 29.700 -0.006 0.000 0.746 282 E HN 0.722 nan 8.360 nan 0.000 0.450 283 E N 1.030 121.238 120.200 0.013 0.000 2.058 283 E HA -0.219 4.129 4.350 -0.002 0.000 0.194 283 E C 2.163 178.785 176.600 0.036 0.000 0.997 283 E CA 0.934 57.349 56.400 0.026 0.000 0.801 283 E CB -0.031 29.680 29.700 0.020 0.000 0.746 283 E HN 0.228 nan 8.360 nan 0.000 0.450 284 L N 0.469 121.707 121.223 0.026 0.000 2.109 284 L HA -0.151 4.187 4.340 -0.002 0.000 0.207 284 L C 2.623 179.515 176.870 0.037 0.000 1.086 284 L CA 0.553 55.411 54.840 0.031 0.000 0.760 284 L CB -0.255 41.816 42.059 0.020 0.000 0.910 284 L HN 0.235 nan 8.230 nan 0.000 0.437 285 L N -1.104 120.134 121.223 0.024 0.000 2.046 285 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 285 L C 2.826 179.719 176.870 0.037 0.000 1.077 285 L CA 1.381 56.232 54.840 0.019 0.000 0.747 285 L CB -0.476 41.577 42.059 -0.010 0.000 0.896 285 L HN 0.225 nan 8.230 nan 0.000 0.432 286 S N -0.357 115.369 115.700 0.042 0.000 2.368 286 S HA -0.167 4.301 4.470 -0.002 0.000 0.224 286 S C 2.022 176.736 174.600 0.190 0.000 1.029 286 S CA 1.190 59.441 58.200 0.085 0.000 0.988 286 S CB 0.022 63.284 63.200 0.104 0.000 0.838 286 S HN 0.286 nan 8.310 nan 0.000 0.462 287 K N 0.845 121.337 120.400 0.153 0.000 2.057 287 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 287 K C 1.960 178.639 176.600 0.131 0.000 1.049 287 K CA 1.564 57.946 56.287 0.157 0.000 0.931 287 K CB -0.233 32.322 32.500 0.092 0.000 0.714 287 K HN 0.310 nan 8.250 nan 0.000 0.440 288 N N 0.304 119.061 118.700 0.095 0.000 2.188 288 N HA -0.184 4.554 4.740 -0.002 0.000 0.184 288 N C 1.596 177.148 175.510 0.068 0.000 1.018 288 N CA 1.008 54.099 53.050 0.068 0.000 0.858 288 N CB -0.456 38.062 38.487 0.053 0.000 0.989 288 N HN 0.237 nan 8.380 nan 0.000 0.426 289 Y N 1.792 122.050 120.300 -0.071 0.000 2.097 289 Y HA -0.241 4.307 4.550 -0.002 0.000 0.282 289 Y C 2.363 178.169 175.900 -0.156 0.000 1.152 289 Y CA 1.850 59.859 58.100 -0.152 0.000 1.136 289 Y CB -0.543 37.757 38.460 -0.266 0.000 0.975 289 Y HN 0.232 nan 8.280 nan 0.000 0.498 290 H N -0.233 118.815 119.070 -0.038 0.000 2.457 290 H HA -0.077 4.479 4.556 0.000 0.000 0.294 290 H C 2.395 177.652 175.328 -0.118 0.000 1.064 290 H CA 1.652 57.617 56.048 -0.139 0.000 1.330 290 H CB -0.302 29.464 29.762 0.006 0.000 1.395 290 H HN 0.406 nan 8.280 nan 0.000 0.541 291 L N 0.544 121.790 121.223 0.039 0.000 2.093 291 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 291 L C 2.419 179.266 176.870 -0.039 0.000 1.085 291 L CA 1.061 55.906 54.840 0.008 0.000 0.755 291 L CB -0.224 41.847 42.059 0.019 0.000 0.904 291 L HN 0.220 nan 8.230 nan 0.000 0.435 292 E N -0.032 120.124 120.200 -0.074 0.000 2.110 292 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 292 E C 1.866 178.390 176.600 -0.128 0.000 0.988 292 E CA 1.100 57.445 56.400 -0.092 0.000 0.804 292 E CB -0.095 29.548 29.700 -0.095 0.000 0.745 292 E HN 0.485 nan 8.360 nan 0.000 0.458 293 N N 0.924 119.499 118.700 -0.208 0.000 2.142 293 N HA -0.175 4.563 4.740 -0.002 0.000 0.186 293 N C 1.800 177.256 175.510 -0.091 0.000 1.023 293 N CA 1.029 53.966 53.050 -0.189 0.000 0.852 293 N CB -0.234 38.095 38.487 -0.264 0.000 0.998 293 N HN 0.147 nan 8.380 nan 0.000 0.424 294 E N 0.966 121.130 120.200 -0.061 0.000 2.077 294 E HA -0.054 4.295 4.350 -0.002 0.000 0.193 294 E C 1.874 178.455 176.600 -0.031 0.000 0.989 294 E CA 0.559 56.939 56.400 -0.033 0.000 0.800 294 E CB -0.173 29.516 29.700 -0.017 0.000 0.746 294 E HN 0.002 nan 8.360 nan 0.000 0.452 295 V N 0.851 120.745 119.914 -0.034 0.000 2.255 295 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 295 V C 2.368 178.446 176.094 -0.028 0.000 1.051 295 V CA 2.049 64.333 62.300 -0.026 0.000 1.018 295 V CB -1.004 30.804 31.823 -0.025 0.000 0.641 295 V HN 0.490 nan 8.190 nan 0.000 0.445 296 A N -0.194 122.604 122.820 -0.037 0.000 1.902 296 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 296 A C 2.406 179.973 177.584 -0.027 0.000 1.181 296 A CA 2.119 54.137 52.037 -0.033 0.000 0.623 296 A CB -0.615 18.360 19.000 -0.043 0.000 0.818 296 A HN 0.517 nan 8.150 nan 0.000 0.443 297 R N -0.346 120.136 120.500 -0.030 0.000 2.081 297 R HA -0.078 4.260 4.340 -0.002 0.000 0.235 297 R C 1.890 178.180 176.300 -0.017 0.000 1.131 297 R CA 1.635 57.721 56.100 -0.022 0.000 0.960 297 R CB -0.385 29.902 30.300 -0.022 0.000 0.856 297 R HN 0.519 nan 8.270 nan 0.000 0.436 298 L N 0.459 121.672 121.223 -0.017 0.000 2.156 298 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 298 L C 2.335 179.198 176.870 -0.011 0.000 1.095 298 L CA 1.336 56.169 54.840 -0.013 0.000 0.770 298 L CB -0.198 41.854 42.059 -0.012 0.000 0.914 298 L HN 0.149 nan 8.230 nan 0.000 0.439 299 K N 0.069 120.461 120.400 -0.012 0.000 2.283 299 K HA -0.124 4.195 4.320 -0.002 0.000 0.202 299 K C 1.231 177.825 176.600 -0.009 0.000 1.048 299 K CA 0.866 57.146 56.287 -0.010 0.000 0.948 299 K CB 0.112 32.606 32.500 -0.011 0.000 0.742 299 K HN 0.013 nan 8.250 nan 0.000 0.458 300 K N 0.471 120.865 120.400 -0.010 0.000 2.446 300 K HA 0.210 4.528 4.320 -0.002 0.000 0.203 300 K C 0.081 176.676 176.600 -0.007 0.000 1.027 300 K CA 0.070 56.352 56.287 -0.009 0.000 1.166 300 K CB 0.175 32.669 32.500 -0.009 0.000 0.869 300 K HN 0.001 nan 8.250 nan 0.000 0.504 301 L N 0.000 121.219 121.223 -0.007 0.000 2.949 301 L HA 0.000 4.339 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