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 3fzf_1_B DATA FIRST_RESID 150 DATA SEQUENCE GNSPQEEVEL KKLKHLEKSV EKIADQLEEL NKELTGIQQG FLPKDLQAEA DATA SEQUENCE LcKLDRRVKA TIEQFMKILE EIDTLILPEN FKDSRLKRKG LVKKVQAFLA DATA SEQUENCE ECDTVEQNIc Q 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 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 150 G C 0.000 174.907 174.900 0.012 0.000 0.946 150 G CA 0.000 45.111 45.100 0.019 0.000 0.502 151 N N 1.505 120.196 118.700 -0.014 0.000 2.131 151 N HA 0.280 5.020 4.740 0.001 0.000 0.276 151 N C 0.599 176.081 175.510 -0.047 0.000 1.295 151 N CA 1.196 54.215 53.050 -0.051 0.000 0.818 151 N CB 0.821 39.275 38.487 -0.057 0.000 1.049 151 N HN 0.495 nan 8.380 nan 0.000 0.484 152 S N 1.651 117.299 115.700 -0.087 0.000 2.568 152 S HA 0.545 5.016 4.470 0.001 0.000 0.302 152 S C -1.726 172.820 174.600 -0.091 0.000 1.082 152 S CA -1.476 56.693 58.200 -0.051 0.000 1.009 152 S CB 2.357 65.573 63.200 0.027 0.000 1.069 152 S HN 0.272 nan 8.310 nan 0.000 0.500 153 P HA -0.186 nan 4.420 nan 0.000 0.215 153 P C 1.118 178.390 177.300 -0.046 0.000 1.157 153 P CA 1.492 64.569 63.100 -0.038 0.000 0.874 153 P CB -0.069 31.626 31.700 -0.008 0.000 0.790 154 Q N 0.187 119.985 119.800 -0.003 0.000 2.112 154 Q HA -0.198 4.142 4.340 0.001 0.000 0.206 154 Q C 2.287 178.256 176.000 -0.052 0.000 0.987 154 Q CA 1.761 57.596 55.803 0.054 0.000 0.858 154 Q CB -0.834 28.032 28.738 0.214 0.000 0.905 154 Q HN 0.470 nan 8.270 nan 0.000 0.420 155 E N 0.136 120.088 120.200 -0.414 0.000 2.338 155 E HA -0.193 4.157 4.350 0.001 0.000 0.197 155 E C 1.256 177.665 176.600 -0.318 0.000 1.007 155 E CA 0.482 56.413 56.400 -0.782 0.000 0.849 155 E CB 0.239 29.081 29.700 -1.431 0.000 0.774 155 E HN 0.291 nan 8.360 nan 0.000 0.506 156 E N 0.128 120.214 120.200 -0.189 0.000 2.072 156 E HA -0.126 4.225 4.350 0.001 0.000 0.190 156 E C 2.264 178.833 176.600 -0.051 0.000 0.982 156 E CA 0.752 57.092 56.400 -0.099 0.000 0.803 156 E CB -0.260 29.396 29.700 -0.073 0.000 0.755 156 E HN 0.173 nan 8.360 nan 0.000 0.453 157 V N 2.500 122.396 119.914 -0.030 0.000 2.250 157 V HA -0.284 3.837 4.120 0.001 0.000 0.250 157 V C 2.311 178.413 176.094 0.013 0.000 1.060 157 V CA 2.118 64.419 62.300 0.002 0.000 1.030 157 V CB -0.495 31.344 31.823 0.026 0.000 0.643 157 V HN 0.234 nan 8.190 nan 0.000 0.445 158 E N -0.226 119.987 120.200 0.021 0.000 2.072 158 E HA -0.135 4.215 4.350 0.001 0.000 0.191 158 E C 2.239 178.855 176.600 0.028 0.000 0.985 158 E CA 1.054 57.485 56.400 0.052 0.000 0.801 158 E CB -0.323 29.447 29.700 0.117 0.000 0.750 158 E HN 0.524 nan 8.360 nan 0.000 0.452 159 L N 0.933 122.148 121.223 -0.013 0.000 2.131 159 L HA -0.148 4.193 4.340 0.001 0.000 0.210 159 L C 2.641 179.518 176.870 0.012 0.000 1.092 159 L CA 1.041 55.875 54.840 -0.010 0.000 0.759 159 L CB -0.217 41.816 42.059 -0.045 0.000 0.903 159 L HN 0.041 nan 8.230 nan 0.000 0.435 160 K N 0.228 120.634 120.400 0.011 0.000 2.025 160 K HA -0.177 4.144 4.320 0.001 0.000 0.207 160 K C 2.133 178.765 176.600 0.054 0.000 1.049 160 K CA 1.228 57.532 56.287 0.028 0.000 0.933 160 K CB 0.089 32.596 32.500 0.013 0.000 0.714 160 K HN 0.178 nan 8.250 nan 0.000 0.438 161 K N 0.795 121.221 120.400 0.043 0.000 2.015 161 K HA -0.172 4.149 4.320 0.001 0.000 0.216 161 K C 2.130 178.790 176.600 0.100 0.000 1.052 161 K CA 1.667 57.988 56.287 0.057 0.000 0.937 161 K CB -0.242 32.285 32.500 0.045 0.000 0.719 161 K HN 0.084 nan 8.250 nan 0.000 0.446 162 L N 0.929 122.199 121.223 0.077 0.000 2.079 162 L HA -0.235 4.106 4.340 0.001 0.000 0.210 162 L C 2.391 179.308 176.870 0.078 0.000 1.081 162 L CA 1.373 56.258 54.840 0.075 0.000 0.752 162 L CB -0.318 41.775 42.059 0.056 0.000 0.896 162 L HN 0.193 nan 8.230 nan 0.000 0.433 163 K N -0.994 119.451 120.400 0.075 0.000 2.057 163 K HA -0.231 4.090 4.320 0.001 0.000 0.206 163 K C 2.088 178.735 176.600 0.079 0.000 1.050 163 K CA 1.530 57.856 56.287 0.065 0.000 0.935 163 K CB -0.261 32.270 32.500 0.053 0.000 0.715 163 K HN 0.311 nan 8.250 nan 0.000 0.439 164 H N 1.117 120.200 119.070 0.021 0.000 2.319 164 H HA -0.079 4.477 4.556 0.001 0.000 0.299 164 H C 1.935 177.280 175.328 0.028 0.000 1.092 164 H CA 1.697 57.757 56.048 0.020 0.000 1.302 164 H CB -0.131 29.641 29.762 0.016 0.000 1.373 164 H HN 0.031 nan 8.280 nan 0.000 0.497 165 L N 0.047 121.350 121.223 0.134 0.000 2.079 165 L HA -0.169 4.172 4.340 0.001 0.000 0.210 165 L C 2.605 179.496 176.870 0.036 0.000 1.081 165 L CA 1.690 56.581 54.840 0.086 0.000 0.752 165 L CB -0.397 41.728 42.059 0.111 0.000 0.896 165 L HN 0.442 nan 8.230 nan 0.000 0.433 166 E N 0.194 120.416 120.200 0.037 0.000 2.051 166 E HA -0.258 4.093 4.350 0.001 0.000 0.192 166 E C 2.189 178.796 176.600 0.010 0.000 0.991 166 E CA 1.219 57.644 56.400 0.041 0.000 0.799 166 E CB 0.139 29.863 29.700 0.040 0.000 0.748 166 E HN 0.270 nan 8.360 nan 0.000 0.449 167 K N -0.047 120.325 120.400 -0.048 0.000 2.044 167 K HA -0.159 4.162 4.320 0.001 0.000 0.210 167 K C 2.216 178.754 176.600 -0.103 0.000 1.049 167 K CA 1.856 58.087 56.287 -0.092 0.000 0.927 167 K CB -0.069 32.324 32.500 -0.177 0.000 0.713 167 K HN -0.008 nan 8.250 nan 0.000 0.443 168 S N 0.182 115.799 115.700 -0.139 0.000 2.370 168 S HA -0.138 4.333 4.470 0.001 0.000 0.226 168 S C 2.028 176.606 174.600 -0.037 0.000 1.033 168 S CA 1.406 59.544 58.200 -0.103 0.000 1.011 168 S CB -0.296 62.852 63.200 -0.086 0.000 0.852 168 S HN 0.055 nan 8.310 nan 0.000 0.457 169 V N 1.713 121.654 119.914 0.044 0.000 2.343 169 V HA -0.194 3.927 4.120 0.001 0.000 0.247 169 V C 2.425 178.573 176.094 0.089 0.000 1.051 169 V CA 1.771 64.169 62.300 0.163 0.000 1.036 169 V CB -0.724 31.239 31.823 0.234 0.000 0.654 169 V HN 0.428 nan 8.190 nan 0.000 0.451 170 E N -0.158 120.066 120.200 0.041 0.000 2.070 170 E HA -0.263 4.087 4.350 0.001 0.000 0.197 170 E C 2.384 178.950 176.600 -0.057 0.000 1.004 170 E CA 1.388 57.788 56.400 0.001 0.000 0.805 170 E CB -0.175 29.527 29.700 0.004 0.000 0.744 170 E HN 0.264 nan 8.360 nan 0.000 0.451 171 K N 0.785 121.142 120.400 -0.071 0.000 2.001 171 K HA -0.192 4.129 4.320 0.001 0.000 0.214 171 K C 2.004 178.513 176.600 -0.151 0.000 1.050 171 K CA 1.612 57.839 56.287 -0.101 0.000 0.934 171 K CB -0.520 31.917 32.500 -0.104 0.000 0.718 171 K HN 0.164 nan 8.250 nan 0.000 0.443 172 I N 0.671 121.113 120.570 -0.214 0.000 2.394 172 I HA -0.200 3.971 4.170 0.001 0.000 0.251 172 I C 2.407 178.328 176.117 -0.327 0.000 1.136 172 I CA 1.086 62.148 61.300 -0.397 0.000 1.425 172 I CB -0.302 37.210 38.000 -0.815 0.000 1.079 172 I HN 0.101 nan 8.210 nan 0.000 0.425 173 A N 0.481 123.168 122.820 -0.221 0.000 1.933 173 A HA -0.223 4.097 4.320 0.001 0.000 0.218 173 A C 1.988 179.423 177.584 -0.247 0.000 1.175 173 A CA 1.911 53.709 52.037 -0.398 0.000 0.628 173 A CB -0.569 17.987 19.000 -0.740 0.000 0.814 173 A HN 0.317 nan 8.150 nan 0.000 0.444 174 D N -0.299 120.007 120.400 -0.157 0.000 2.106 174 D HA -0.192 4.449 4.640 0.001 0.000 0.191 174 D C 2.167 178.412 176.300 -0.091 0.000 0.997 174 D CA 1.685 55.627 54.000 -0.097 0.000 0.834 174 D CB -0.467 40.287 40.800 -0.076 0.000 0.956 174 D HN 0.621 nan 8.370 nan 0.000 0.448 175 Q N -0.315 119.415 119.800 -0.116 0.000 2.077 175 Q HA -0.180 4.161 4.340 0.001 0.000 0.206 175 Q C 2.197 178.150 176.000 -0.079 0.000 0.989 175 Q CA 0.837 56.577 55.803 -0.104 0.000 0.853 175 Q CB -0.233 28.418 28.738 -0.145 0.000 0.907 175 Q HN 0.188 nan 8.270 nan 0.000 0.418 176 L N 1.326 122.496 121.223 -0.088 0.000 1.990 176 L HA -0.231 4.110 4.340 0.001 0.000 0.213 176 L C 1.961 178.825 176.870 -0.010 0.000 1.072 176 L CA 1.964 56.789 54.840 -0.025 0.000 0.755 176 L CB -0.633 41.434 42.059 0.013 0.000 0.889 176 L HN 0.136 nan 8.230 nan 0.000 0.432 177 E N -0.275 119.908 120.200 -0.027 0.000 2.110 177 E HA -0.189 4.162 4.350 0.001 0.000 0.193 177 E C 2.166 178.763 176.600 -0.004 0.000 0.988 177 E CA 0.863 57.262 56.400 -0.002 0.000 0.804 177 E CB -0.240 29.461 29.700 0.002 0.000 0.745 177 E HN 0.536 nan 8.360 nan 0.000 0.458 178 E N 0.434 120.622 120.200 -0.019 0.000 2.058 178 E HA -0.154 4.196 4.350 0.001 0.000 0.194 178 E C 2.080 178.674 176.600 -0.010 0.000 0.997 178 E CA 0.503 56.893 56.400 -0.017 0.000 0.801 178 E CB -0.162 29.521 29.700 -0.027 0.000 0.746 178 E HN 0.163 nan 8.360 nan 0.000 0.450 179 L N 1.723 122.941 121.223 -0.009 0.000 2.079 179 L HA -0.193 4.148 4.340 0.001 0.000 0.210 179 L C 2.000 178.876 176.870 0.010 0.000 1.081 179 L CA 1.410 56.250 54.840 0.000 0.000 0.752 179 L CB -1.475 40.586 42.059 0.004 0.000 0.896 179 L HN 0.174 nan 8.230 nan 0.000 0.433 180 N N 0.249 118.958 118.700 0.015 0.000 2.142 180 N HA -0.169 4.571 4.740 0.001 0.000 0.186 180 N C 1.789 177.307 175.510 0.015 0.000 1.023 180 N CA 1.031 54.094 53.050 0.021 0.000 0.852 180 N CB 0.040 38.546 38.487 0.031 0.000 0.998 180 N HN 0.383 nan 8.380 nan 0.000 0.424 181 K N 1.130 121.535 120.400 0.009 0.000 2.063 181 K HA -0.107 4.213 4.320 0.001 0.000 0.208 181 K C 1.898 178.499 176.600 0.002 0.000 1.048 181 K CA 1.148 57.438 56.287 0.004 0.000 0.928 181 K CB 0.003 32.503 32.500 -0.001 0.000 0.713 181 K HN 0.319 nan 8.250 nan 0.000 0.442 182 E N 0.525 120.726 120.200 0.002 0.000 2.072 182 E HA -0.164 4.186 4.350 0.001 0.000 0.190 182 E C 1.915 178.520 176.600 0.009 0.000 0.982 182 E CA 0.545 56.947 56.400 0.003 0.000 0.803 182 E CB -0.075 29.627 29.700 0.002 0.000 0.755 182 E HN 0.065 nan 8.360 nan 0.000 0.453 183 L N 1.532 122.762 121.223 0.012 0.000 1.990 183 L HA -0.234 4.107 4.340 0.001 0.000 0.213 183 L C 2.180 179.060 176.870 0.017 0.000 1.072 183 L CA 2.146 56.996 54.840 0.016 0.000 0.755 183 L CB -1.229 40.841 42.059 0.019 0.000 0.889 183 L HN 0.095 nan 8.230 nan 0.000 0.432 184 T N -0.425 114.138 114.554 0.014 0.000 2.624 184 T HA -0.204 4.147 4.350 0.001 0.000 0.268 184 T C 1.698 176.405 174.700 0.011 0.000 1.041 184 T CA 1.612 63.719 62.100 0.013 0.000 1.159 184 T CB -1.108 67.765 68.868 0.009 0.000 0.863 184 T HN 0.606 nan 8.240 nan 0.000 0.434 185 G N 0.667 109.470 108.800 0.006 0.000 2.408 185 G HA2 -0.092 3.869 3.960 0.001 0.000 0.217 185 G HA3 -0.092 3.869 3.960 0.001 0.000 0.217 185 G C 1.554 176.465 174.900 0.019 0.000 1.150 185 G CA 0.459 45.560 45.100 0.001 0.000 0.776 185 G HN 0.490 nan 8.290 nan 0.000 0.542 186 I N -0.071 120.515 120.570 0.026 0.000 2.162 186 I HA -0.131 4.040 4.170 0.001 0.000 0.238 186 I C 2.833 178.979 176.117 0.047 0.000 1.076 186 I CA 0.844 62.169 61.300 0.042 0.000 1.353 186 I CB -0.180 37.840 38.000 0.034 0.000 1.063 186 I HN 0.063 nan 8.210 nan 0.000 0.408 187 Q N 0.578 120.399 119.800 0.035 0.000 2.364 187 Q HA -0.244 4.097 4.340 0.001 0.000 0.209 187 Q C 1.896 177.919 176.000 0.039 0.000 0.977 187 Q CA 1.042 56.865 55.803 0.034 0.000 0.885 187 Q CB -0.429 28.325 28.738 0.026 0.000 0.941 187 Q HN 0.563 nan 8.270 nan 0.000 0.464 188 Q N 0.076 119.901 119.800 0.041 0.000 2.576 188 Q HA -0.043 4.298 4.340 0.001 0.000 0.218 188 Q C -0.139 175.907 176.000 0.078 0.000 0.983 188 Q CA 0.502 56.332 55.803 0.045 0.000 0.920 188 Q CB -0.241 28.513 28.738 0.027 0.000 0.973 188 Q HN 0.463 nan 8.270 nan 0.000 0.528 189 G N 0.600 109.455 108.800 0.091 0.000 2.460 189 G HA2 -0.277 3.684 3.960 0.001 0.000 0.259 189 G HA3 -0.277 3.684 3.960 0.001 0.000 0.259 189 G C -0.448 174.568 174.900 0.193 0.000 0.959 189 G CA 0.267 45.429 45.100 0.103 0.000 1.330 189 G HN 0.432 nan 8.290 nan 0.000 0.451 190 F N 2.098 122.049 119.950 0.002 0.000 2.444 190 F HA 0.480 5.008 4.527 0.001 0.000 0.263 190 F C 1.629 177.430 175.800 0.001 0.000 0.912 190 F CA -0.003 57.998 58.000 0.001 0.000 1.122 190 F CB -0.445 38.556 39.000 0.001 0.000 1.246 190 F HN 0.305 nan 8.300 nan 0.000 0.752 191 L N 3.227 124.463 121.223 0.023 0.000 2.554 191 L HA 0.060 4.401 4.340 0.001 0.000 0.293 191 L C -1.914 174.906 176.870 -0.083 0.000 1.252 191 L CA -1.577 53.221 54.840 -0.069 0.000 0.862 191 L CB -0.763 41.313 42.059 0.028 0.000 1.113 191 L HN 0.124 nan 8.230 nan 0.000 0.510 192 P HA -0.040 nan 4.420 nan 0.000 0.267 192 P C 0.028 177.310 177.300 -0.030 0.000 1.201 192 P CA -0.187 62.875 63.100 -0.062 0.000 0.775 192 P CB 0.473 32.138 31.700 -0.059 0.000 0.854 193 K N 1.611 121.999 120.400 -0.021 0.000 2.147 193 K HA -0.140 4.181 4.320 0.001 0.000 0.205 193 K C 1.379 177.977 176.600 -0.004 0.000 1.049 193 K CA 1.702 57.984 56.287 -0.008 0.000 0.936 193 K CB -0.634 31.862 32.500 -0.007 0.000 0.722 193 K HN 0.625 nan 8.250 nan 0.000 0.446 194 D N 0.530 120.925 120.400 -0.008 0.000 2.123 194 D HA -0.143 4.498 4.640 0.001 0.000 0.200 194 D C 1.987 178.286 176.300 -0.001 0.000 0.976 194 D CA 0.709 54.707 54.000 -0.004 0.000 0.831 194 D CB -0.547 40.249 40.800 -0.007 0.000 0.974 194 D HN 0.028 nan 8.370 nan 0.000 0.469 195 L N 0.484 121.705 121.223 -0.003 0.000 2.093 195 L HA -0.086 4.255 4.340 0.001 0.000 0.208 195 L C 2.817 179.695 176.870 0.013 0.000 1.085 195 L CA 1.238 56.080 54.840 0.003 0.000 0.755 195 L CB -0.795 41.264 42.059 -0.001 0.000 0.904 195 L HN 0.092 nan 8.230 nan 0.000 0.435 196 Q N -0.388 119.420 119.800 0.013 0.000 2.020 196 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 196 Q C 2.231 178.241 176.000 0.017 0.000 0.982 196 Q CA 1.974 57.790 55.803 0.022 0.000 0.838 196 Q CB -0.146 28.605 28.738 0.022 0.000 0.899 196 Q HN 0.497 nan 8.270 nan 0.000 0.423 197 A N 0.788 123.615 122.820 0.012 0.000 1.940 197 A HA -0.262 4.059 4.320 0.001 0.000 0.219 197 A C 1.873 179.463 177.584 0.010 0.000 1.176 197 A CA 1.781 53.825 52.037 0.010 0.000 0.631 197 A CB -0.714 18.290 19.000 0.007 0.000 0.814 197 A HN 0.672 nan 8.150 nan 0.000 0.446 198 E N -0.120 120.086 120.200 0.009 0.000 2.051 198 E HA -0.118 4.233 4.350 0.001 0.000 0.192 198 E C 2.131 178.737 176.600 0.011 0.000 0.991 198 E CA 1.217 57.622 56.400 0.009 0.000 0.799 198 E CB -0.310 29.395 29.700 0.008 0.000 0.748 198 E HN 0.531 nan 8.360 nan 0.000 0.449 199 A N 0.939 123.769 122.820 0.015 0.000 1.883 199 A HA -0.181 4.139 4.320 0.001 0.000 0.217 199 A C 2.232 179.825 177.584 0.015 0.000 1.186 199 A CA 1.467 53.515 52.037 0.017 0.000 0.624 199 A CB -0.828 18.187 19.000 0.025 0.000 0.822 199 A HN 0.333 nan 8.150 nan 0.000 0.444 200 L N -0.924 120.309 121.223 0.016 0.000 2.012 200 L HA -0.288 4.053 4.340 0.001 0.000 0.210 200 L C 2.769 179.646 176.870 0.012 0.000 1.073 200 L CA 1.568 56.417 54.840 0.015 0.000 0.748 200 L CB -0.787 41.282 42.059 0.016 0.000 0.891 200 L HN 0.497 nan 8.230 nan 0.000 0.431 201 c N -0.184 118.422 118.600 0.011 0.000 2.425 201 c HA -0.144 4.427 4.570 0.001 0.000 0.277 201 c C 2.817 176.911 174.090 0.007 0.000 1.280 201 c CA 0.741 57.075 56.329 0.009 0.000 1.744 201 c CB -0.682 41.832 42.510 0.007 0.000 1.989 201 c HN 0.416 nan 8.230 nan 0.000 0.491 202 K N 0.206 120.610 120.400 0.007 0.000 2.097 202 K HA -0.112 4.208 4.320 0.001 0.000 0.205 202 K C 1.885 178.486 176.600 0.003 0.000 1.050 202 K CA 0.987 57.276 56.287 0.004 0.000 0.938 202 K CB -0.273 32.230 32.500 0.004 0.000 0.718 202 K HN 0.436 nan 8.250 nan 0.000 0.442 203 L N 1.206 122.433 121.223 0.006 0.000 2.027 203 L HA -0.214 4.127 4.340 0.001 0.000 0.206 203 L C 2.047 178.920 176.870 0.006 0.000 1.074 203 L CA 1.643 56.487 54.840 0.005 0.000 0.745 203 L CB -0.270 41.794 42.059 0.009 0.000 0.898 203 L HN 0.141 nan 8.230 nan 0.000 0.433 204 D N -0.396 120.010 120.400 0.009 0.000 2.133 204 D HA -0.271 4.370 4.640 0.001 0.000 0.192 204 D C 2.263 178.568 176.300 0.009 0.000 1.001 204 D CA 1.632 55.639 54.000 0.012 0.000 0.844 204 D CB 0.035 40.843 40.800 0.012 0.000 0.944 204 D HN 0.189 nan 8.370 nan 0.000 0.447 205 R N -0.542 119.960 120.500 0.004 0.000 2.105 205 R HA -0.059 4.282 4.340 0.001 0.000 0.239 205 R C 2.584 178.881 176.300 -0.006 0.000 1.135 205 R CA 1.302 57.402 56.100 0.000 0.000 0.967 205 R CB -0.125 30.174 30.300 -0.002 0.000 0.861 205 R HN 0.237 nan 8.270 nan 0.000 0.442 206 R N 0.021 120.515 120.500 -0.008 0.000 2.073 206 R HA -0.081 4.260 4.340 0.001 0.000 0.229 206 R C 2.445 178.734 176.300 -0.019 0.000 1.120 206 R CA 1.286 57.375 56.100 -0.019 0.000 0.967 206 R CB -0.516 29.772 30.300 -0.020 0.000 0.862 206 R HN 0.165 nan 8.270 nan 0.000 0.436 207 V N 1.126 121.039 119.914 -0.001 0.000 2.407 207 V HA -0.272 3.848 4.120 0.001 0.000 0.248 207 V C 1.727 177.834 176.094 0.020 0.000 1.055 207 V CA 1.832 64.141 62.300 0.015 0.000 1.049 207 V CB -0.259 31.584 31.823 0.034 0.000 0.662 207 V HN 0.176 nan 8.190 nan 0.000 0.455 208 K N 0.411 120.819 120.400 0.014 0.000 2.103 208 K HA -0.021 4.299 4.320 0.001 0.000 0.207 208 K C 2.369 178.971 176.600 0.002 0.000 1.048 208 K CA 1.655 57.952 56.287 0.016 0.000 0.930 208 K CB -0.592 31.915 32.500 0.012 0.000 0.716 208 K HN 0.664 nan 8.250 nan 0.000 0.444 209 A N 0.375 123.184 122.820 -0.019 0.000 1.898 209 A HA -0.152 4.168 4.320 0.001 0.000 0.216 209 A C 2.196 179.730 177.584 -0.084 0.000 1.181 209 A CA 2.022 54.033 52.037 -0.044 0.000 0.620 209 A CB -0.958 18.011 19.000 -0.052 0.000 0.819 209 A HN 0.257 nan 8.150 nan 0.000 0.442 210 T N 0.613 115.108 114.554 -0.097 0.000 2.652 210 T HA -0.156 4.195 4.350 0.001 0.000 0.267 210 T C 1.808 176.436 174.700 -0.119 0.000 1.039 210 T CA 1.665 63.651 62.100 -0.190 0.000 1.153 210 T CB -0.507 68.295 68.868 -0.110 0.000 0.863 210 T HN 0.419 nan 8.240 nan 0.000 0.428 211 I N 0.922 121.533 120.570 0.069 0.000 2.145 211 I HA -0.247 3.924 4.170 0.001 0.000 0.244 211 I C 2.757 178.949 176.117 0.126 0.000 1.075 211 I CA 1.683 63.090 61.300 0.177 0.000 1.332 211 I CB -0.421 37.652 38.000 0.122 0.000 1.033 211 I HN 0.253 nan 8.210 nan 0.000 0.410 212 E N 1.069 121.293 120.200 0.040 0.000 2.106 212 E HA -0.229 4.122 4.350 0.001 0.000 0.192 212 E C 2.113 178.716 176.600 0.005 0.000 0.984 212 E CA 1.512 57.928 56.400 0.026 0.000 0.806 212 E CB -0.135 29.568 29.700 0.005 0.000 0.750 212 E HN 0.462 nan 8.360 nan 0.000 0.458 213 Q N -0.802 118.955 119.800 -0.072 0.000 2.084 213 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 213 Q C 2.155 178.110 176.000 -0.074 0.000 0.978 213 Q CA 1.626 57.355 55.803 -0.122 0.000 0.844 213 Q CB -0.306 28.285 28.738 -0.244 0.000 0.898 213 Q HN 0.365 nan 8.270 nan 0.000 0.426 214 F N 0.097 120.052 119.950 0.009 0.000 2.091 214 F HA -0.282 4.245 4.527 0.001 0.000 0.299 214 F C 2.378 178.198 175.800 0.033 0.000 1.103 214 F CA 0.530 58.547 58.000 0.028 0.000 1.228 214 F CB -0.095 38.933 39.000 0.046 0.000 0.984 214 F HN 0.147 nan 8.300 nan 0.000 0.477 215 M N -0.015 119.715 119.600 0.217 0.000 2.229 215 M HA -0.169 4.312 4.480 0.001 0.000 0.264 215 M C 1.927 178.282 176.300 0.093 0.000 1.063 215 M CA 1.589 56.967 55.300 0.131 0.000 1.114 215 M CB -0.942 31.715 32.600 0.095 0.000 1.387 215 M HN 0.116 nan 8.290 nan 0.000 0.420 216 K N 0.087 120.532 120.400 0.074 0.000 2.097 216 K HA -0.056 4.264 4.320 0.001 0.000 0.205 216 K C 1.945 178.585 176.600 0.066 0.000 1.050 216 K CA 0.869 57.187 56.287 0.053 0.000 0.938 216 K CB 0.010 32.526 32.500 0.027 0.000 0.718 216 K HN 0.247 nan 8.250 nan 0.000 0.442 217 I N 1.363 121.989 120.570 0.093 0.000 2.142 217 I HA -0.278 3.892 4.170 0.001 0.000 0.240 217 I C 2.326 178.503 176.117 0.101 0.000 1.078 217 I CA 1.411 62.776 61.300 0.108 0.000 1.343 217 I CB -0.949 37.145 38.000 0.158 0.000 1.046 217 I HN 0.175 nan 8.210 nan 0.000 0.405 218 L N 0.714 122.002 121.223 0.108 0.000 2.021 218 L HA -0.267 4.073 4.340 0.001 0.000 0.215 218 L C 2.600 179.506 176.870 0.060 0.000 1.074 218 L CA 1.746 56.633 54.840 0.078 0.000 0.760 218 L CB -0.735 41.367 42.059 0.073 0.000 0.889 218 L HN 0.307 nan 8.230 nan 0.000 0.433 219 E N -0.376 119.858 120.200 0.057 0.000 2.118 219 E HA -0.280 4.071 4.350 0.001 0.000 0.195 219 E C 2.103 178.729 176.600 0.043 0.000 0.992 219 E CA 1.329 57.755 56.400 0.044 0.000 0.804 219 E CB -0.077 29.647 29.700 0.039 0.000 0.741 219 E HN 0.489 nan 8.360 nan 0.000 0.458 220 E N 0.691 120.922 120.200 0.050 0.000 2.072 220 E HA -0.155 4.196 4.350 0.001 0.000 0.191 220 E C 2.024 178.654 176.600 0.051 0.000 0.985 220 E CA 0.726 57.157 56.400 0.050 0.000 0.801 220 E CB 0.035 29.771 29.700 0.061 0.000 0.750 220 E HN 0.222 nan 8.360 nan 0.000 0.452 221 I N 1.437 122.041 120.570 0.058 0.000 2.264 221 I HA -0.246 3.925 4.170 0.001 0.000 0.248 221 I C 1.366 177.508 176.117 0.043 0.000 1.111 221 I CA 0.908 62.240 61.300 0.054 0.000 1.382 221 I CB -0.270 37.764 38.000 0.057 0.000 1.060 221 I HN 0.036 nan 8.210 nan 0.000 0.418 222 D N 0.516 120.938 120.400 0.038 0.000 2.392 222 D HA -0.098 4.543 4.640 0.001 0.000 0.228 222 D C 2.085 178.401 176.300 0.026 0.000 1.003 222 D CA 1.385 55.402 54.000 0.029 0.000 0.917 222 D CB -0.129 40.688 40.800 0.027 0.000 0.890 222 D HN 0.466 nan 8.370 nan 0.000 0.532 223 T N -2.494 112.077 114.554 0.029 0.000 3.065 223 T HA 0.115 4.465 4.350 0.001 0.000 0.252 223 T C 1.062 175.776 174.700 0.024 0.000 1.099 223 T CA -0.203 61.911 62.100 0.024 0.000 1.063 223 T CB 0.087 68.970 68.868 0.024 0.000 0.948 223 T HN -0.004 nan 8.240 nan 0.000 0.506 224 L N 2.360 123.601 121.223 0.031 0.000 2.319 224 L HA 0.407 4.748 4.340 0.001 0.000 0.280 224 L C -0.325 176.560 176.870 0.025 0.000 1.099 224 L CA -0.885 53.977 54.840 0.036 0.000 0.828 224 L CB 0.667 42.756 42.059 0.050 0.000 1.150 224 L HN 0.145 nan 8.230 nan 0.000 0.442 225 I N 5.569 126.149 120.570 0.017 0.000 2.339 225 I HA 0.392 4.563 4.170 0.001 0.000 0.290 225 I C -0.123 175.982 176.117 -0.021 0.000 0.994 225 I CA -0.421 60.874 61.300 -0.009 0.000 1.191 225 I CB 1.471 39.456 38.000 -0.025 0.000 1.343 225 I HN 0.458 nan 8.210 nan 0.000 0.458 226 L N 8.029 129.232 121.223 -0.033 0.000 2.372 226 L HA 0.440 4.780 4.340 0.001 0.000 0.273 226 L C -2.277 174.495 176.870 -0.165 0.000 0.989 226 L CA -1.716 53.098 54.840 -0.044 0.000 0.841 226 L CB 1.731 43.846 42.059 0.093 0.000 1.225 226 L HN 0.289 nan 8.230 nan 0.000 0.414 227 P HA -0.046 nan 4.420 nan 0.000 0.267 227 P C 0.671 177.867 177.300 -0.173 0.000 1.201 227 P CA -0.079 62.791 63.100 -0.384 0.000 0.775 227 P CB 0.818 32.104 31.700 -0.689 0.000 0.854 228 E N 2.190 122.338 120.200 -0.087 0.000 2.209 228 E HA -0.250 4.100 4.350 0.001 0.000 0.196 228 E C 0.959 177.585 176.600 0.044 0.000 0.993 228 E CA 1.558 57.951 56.400 -0.011 0.000 0.819 228 E CB -0.169 29.524 29.700 -0.013 0.000 0.745 228 E HN 0.549 nan 8.360 nan 0.000 0.477 229 N N -0.936 117.798 118.700 0.057 0.000 2.461 229 N HA -0.076 4.664 4.740 0.001 0.000 0.188 229 N C 0.400 176.096 175.510 0.309 0.000 1.134 229 N CA 0.187 53.320 53.050 0.139 0.000 0.878 229 N CB -0.316 38.241 38.487 0.118 0.000 0.972 229 N HN 0.046 nan 8.380 nan 0.000 0.456 230 F N 0.456 120.409 119.950 0.004 0.000 2.666 230 F HA 0.267 4.795 4.527 0.001 0.000 0.362 230 F C 2.043 177.846 175.800 0.005 0.000 1.190 230 F CA -0.806 57.197 58.000 0.005 0.000 1.328 230 F CB 0.043 39.047 39.000 0.006 0.000 1.682 230 F HN 0.293 nan 8.300 nan 0.000 0.623 231 K N 0.027 120.522 120.400 0.159 0.000 2.063 231 K HA -0.219 4.101 4.320 0.001 0.000 0.208 231 K C 1.494 178.128 176.600 0.056 0.000 1.048 231 K CA 2.136 58.473 56.287 0.085 0.000 0.928 231 K CB -0.556 31.978 32.500 0.056 0.000 0.713 231 K HN 0.279 nan 8.250 nan 0.000 0.442 232 D N 0.158 120.576 120.400 0.029 0.000 2.123 232 D HA -0.068 4.573 4.640 0.001 0.000 0.200 232 D C 2.287 178.596 176.300 0.016 0.000 0.976 232 D CA 1.754 55.758 54.000 0.006 0.000 0.831 232 D CB -0.126 40.657 40.800 -0.028 0.000 0.974 232 D HN 0.478 nan 8.370 nan 0.000 0.469 233 S N 0.935 116.651 115.700 0.027 0.000 2.368 233 S HA -0.109 4.362 4.470 0.001 0.000 0.225 233 S C 1.921 176.566 174.600 0.075 0.000 1.030 233 S CA 0.706 58.940 58.200 0.056 0.000 0.999 233 S CB -0.156 63.108 63.200 0.106 0.000 0.844 233 S HN 0.242 nan 8.310 nan 0.000 0.459 234 R N 0.766 121.323 120.500 0.095 0.000 2.105 234 R HA 0.055 4.396 4.340 0.001 0.000 0.239 234 R C 2.345 178.672 176.300 0.046 0.000 1.135 234 R CA 0.994 57.138 56.100 0.073 0.000 0.967 234 R CB -0.495 29.851 30.300 0.077 0.000 0.861 234 R HN 0.340 nan 8.270 nan 0.000 0.442 235 L N 0.931 122.177 121.223 0.038 0.000 2.056 235 L HA -0.167 4.174 4.340 0.001 0.000 0.207 235 L C 2.407 179.290 176.870 0.021 0.000 1.078 235 L CA 1.486 56.340 54.840 0.024 0.000 0.749 235 L CB -0.174 41.895 42.059 0.018 0.000 0.901 235 L HN 0.156 nan 8.230 nan 0.000 0.433 236 K N -0.174 120.241 120.400 0.026 0.000 2.062 236 K HA -0.237 4.084 4.320 0.001 0.000 0.205 236 K C 2.239 178.858 176.600 0.032 0.000 1.051 236 K CA 1.138 57.441 56.287 0.026 0.000 0.941 236 K CB -0.006 32.509 32.500 0.025 0.000 0.719 236 K HN 0.185 nan 8.250 nan 0.000 0.440 237 R N 1.198 121.721 120.500 0.039 0.000 2.097 237 R HA -0.240 4.101 4.340 0.001 0.000 0.236 237 R C 2.194 178.511 176.300 0.029 0.000 1.135 237 R CA 2.380 58.504 56.100 0.041 0.000 0.934 237 R CB -0.227 30.101 30.300 0.047 0.000 0.846 237 R HN -0.059 nan 8.270 nan 0.000 0.431 238 K N -0.323 120.091 120.400 0.023 0.000 2.148 238 K HA -0.011 4.309 4.320 0.001 0.000 0.204 238 K C 1.869 178.469 176.600 0.000 0.000 1.050 238 K CA 1.716 58.010 56.287 0.011 0.000 0.942 238 K CB -0.554 31.952 32.500 0.011 0.000 0.724 238 K HN 0.372 nan 8.250 nan 0.000 0.446 239 G N 0.924 109.725 108.800 0.002 0.000 2.402 239 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 239 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 239 G C 1.374 176.268 174.900 -0.010 0.000 1.162 239 G CA 0.838 45.932 45.100 -0.009 0.000 0.777 239 G HN 0.303 nan 8.290 nan 0.000 0.539 240 L N 0.946 122.176 121.223 0.011 0.000 1.994 240 L HA -0.045 4.296 4.340 0.001 0.000 0.208 240 L C 3.011 179.890 176.870 0.015 0.000 1.071 240 L CA 1.497 56.353 54.840 0.027 0.000 0.745 240 L CB -0.762 41.327 42.059 0.050 0.000 0.892 240 L HN 0.093 nan 8.230 nan 0.000 0.431 241 V N 0.030 119.952 119.914 0.013 0.000 2.278 241 V HA -0.402 3.719 4.120 0.001 0.000 0.251 241 V C 2.611 178.686 176.094 -0.033 0.000 1.062 241 V CA 2.423 64.725 62.300 0.002 0.000 1.038 241 V CB -0.802 31.025 31.823 0.007 0.000 0.646 241 V HN 0.495 nan 8.190 nan 0.000 0.447 242 K N -0.399 119.974 120.400 -0.045 0.000 2.097 242 K HA -0.184 4.137 4.320 0.001 0.000 0.205 242 K C 2.272 178.790 176.600 -0.135 0.000 1.050 242 K CA 1.234 57.476 56.287 -0.076 0.000 0.938 242 K CB -0.185 32.277 32.500 -0.064 0.000 0.718 242 K HN 0.390 nan 8.250 nan 0.000 0.442 243 K N 1.090 121.405 120.400 -0.142 0.000 1.985 243 K HA -0.134 4.187 4.320 0.001 0.000 0.210 243 K C 2.062 178.470 176.600 -0.320 0.000 1.047 243 K CA 1.299 57.435 56.287 -0.252 0.000 0.932 243 K CB -0.127 32.294 32.500 -0.132 0.000 0.716 243 K HN -0.113 nan 8.250 nan 0.000 0.439 244 V N 1.425 121.268 119.914 -0.118 0.000 2.278 244 V HA -0.344 3.777 4.120 0.001 0.000 0.251 244 V C 2.457 178.393 176.094 -0.264 0.000 1.062 244 V CA 2.161 64.363 62.300 -0.164 0.000 1.038 244 V CB -0.559 31.240 31.823 -0.041 0.000 0.646 244 V HN 0.467 nan 8.190 nan 0.000 0.447 245 Q N -0.943 118.755 119.800 -0.170 0.000 2.135 245 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 245 Q C 2.277 178.175 176.000 -0.170 0.000 0.981 245 Q CA 1.866 57.587 55.803 -0.138 0.000 0.856 245 Q CB -0.337 28.346 28.738 -0.091 0.000 0.902 245 Q HN 0.714 nan 8.270 nan 0.000 0.425 246 A N -0.473 122.194 122.820 -0.255 0.000 1.929 246 A HA -0.123 4.198 4.320 0.001 0.000 0.216 246 A C 1.745 179.169 177.584 -0.267 0.000 1.176 246 A CA 0.875 52.744 52.037 -0.279 0.000 0.628 246 A CB -0.786 17.996 19.000 -0.364 0.000 0.816 246 A HN 0.449 nan 8.150 nan 0.000 0.444 247 F N 0.046 119.841 119.950 -0.258 0.000 2.126 247 F HA -0.188 4.340 4.527 0.001 0.000 0.299 247 F C 2.130 177.764 175.800 -0.277 0.000 1.096 247 F CA 1.005 58.806 58.000 -0.330 0.000 1.255 247 F CB -0.351 38.230 39.000 -0.699 0.000 0.997 247 F HN 0.117 nan 8.300 nan 0.000 0.479 248 L N -0.291 120.851 121.223 -0.136 0.000 2.079 248 L HA -0.261 4.080 4.340 0.001 0.000 0.210 248 L C 2.634 179.515 176.870 0.017 0.000 1.081 248 L CA 1.167 55.992 54.840 -0.024 0.000 0.752 248 L CB -0.770 41.273 42.059 -0.027 0.000 0.896 248 L HN 0.151 nan 8.230 nan 0.000 0.433 249 A N -0.986 121.826 122.820 -0.012 0.000 2.016 249 A HA -0.167 4.154 4.320 0.001 0.000 0.217 249 A C 2.219 179.815 177.584 0.020 0.000 1.162 249 A CA 1.092 53.128 52.037 -0.002 0.000 0.662 249 A CB -0.272 18.712 19.000 -0.027 0.000 0.812 249 A HN 0.423 nan 8.150 nan 0.000 0.450 250 E N -0.429 119.794 120.200 0.039 0.000 2.031 250 E HA -0.196 4.155 4.350 0.001 0.000 0.193 250 E C 1.975 178.625 176.600 0.084 0.000 0.994 250 E CA 1.550 57.993 56.400 0.072 0.000 0.800 250 E CB -0.275 29.503 29.700 0.129 0.000 0.752 250 E HN 0.601 nan 8.360 nan 0.000 0.447 251 C N 1.584 120.951 119.300 0.112 0.000 2.376 251 C HA -0.196 4.265 4.460 0.001 0.000 0.275 251 C C 2.230 177.265 174.990 0.075 0.000 1.200 251 C CA 1.190 60.276 59.018 0.113 0.000 1.756 251 C CB -0.998 26.838 27.740 0.160 0.000 2.050 251 C HN 0.562 nan 8.230 nan 0.000 0.460 252 D N -0.140 120.297 120.400 0.060 0.000 2.144 252 D HA -0.086 4.555 4.640 0.001 0.000 0.199 252 D C 2.183 178.504 176.300 0.035 0.000 0.984 252 D CA 1.564 55.589 54.000 0.043 0.000 0.834 252 D CB -0.709 40.111 40.800 0.032 0.000 0.955 252 D HN 0.475 nan 8.370 nan 0.000 0.465 253 T N 0.463 115.038 114.554 0.035 0.000 2.777 253 T HA -0.064 4.286 4.350 0.001 0.000 0.266 253 T C 2.272 176.990 174.700 0.030 0.000 1.040 253 T CA 0.528 62.645 62.100 0.028 0.000 1.141 253 T CB -0.265 68.618 68.868 0.025 0.000 0.868 253 T HN -0.039 nan 8.240 nan 0.000 0.444 254 V N 1.408 121.345 119.914 0.038 0.000 2.233 254 V HA -0.220 3.901 4.120 0.001 0.000 0.247 254 V C 2.543 178.656 176.094 0.031 0.000 1.050 254 V CA 2.200 64.522 62.300 0.036 0.000 1.010 254 V CB -0.638 31.212 31.823 0.045 0.000 0.637 254 V HN 0.518 nan 8.190 nan 0.000 0.444 255 E N 0.198 120.418 120.200 0.034 0.000 2.136 255 E HA -0.284 4.067 4.350 0.001 0.000 0.202 255 E C 1.376 177.990 176.600 0.023 0.000 1.019 255 E CA 1.357 57.774 56.400 0.029 0.000 0.819 255 E CB -0.170 29.550 29.700 0.033 0.000 0.739 255 E HN 0.657 nan 8.360 nan 0.000 0.458 256 Q N -0.474 119.340 119.800 0.022 0.000 2.388 256 Q HA 0.206 4.547 4.340 0.001 0.000 0.246 256 Q C 0.206 176.216 176.000 0.017 0.000 1.246 256 Q CA 0.821 56.634 55.803 0.018 0.000 0.895 256 Q CB -0.089 28.659 28.738 0.017 0.000 1.510 256 Q HN 0.497 nan 8.270 nan 0.000 0.503 257 N N 2.110 120.820 118.700 0.016 0.000 2.467 257 N HA -0.081 4.659 4.740 0.001 0.000 0.287 257 N C 0.074 175.592 175.510 0.014 0.000 1.498 257 N CA 0.226 53.285 53.050 0.014 0.000 2.918 257 N CB -0.999 37.497 38.487 0.016 0.000 1.743 257 N HN 0.479 nan 8.380 nan 0.000 1.150 258 I N -1.918 118.661 120.570 0.015 0.000 2.353 258 I HA 0.667 4.838 4.170 0.001 0.000 0.293 258 I C 0.872 176.997 176.117 0.013 0.000 0.992 258 I CA -0.687 60.622 61.300 0.015 0.000 1.268 258 I CB 1.138 39.148 38.000 0.016 0.000 1.387 258 I HN 0.909 nan 8.210 nan 0.000 0.478 259 c N 4.391 122.998 118.600 0.012 0.000 2.738 259 c HA -0.156 4.415 4.570 0.001 0.000 0.270 259 c C 0.107 174.203 174.090 0.010 0.000 1.049 259 c CA 0.895 57.230 56.329 0.010 0.000 2.684 259 c CB -2.264 40.253 42.510 0.011 0.000 1.606 259 c HN 1.041 nan 8.230 nan 0.000 0.416 260 Q N 0.000 119.805 119.800 0.009 0.000 2.315 260 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 260 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 260 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481