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 3fzh_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 45.114 45.100 0.024 0.000 0.502 151 N N 1.166 119.857 118.700 -0.015 0.000 2.417 151 N HA 0.357 5.097 4.740 0.001 0.000 0.272 151 N C 0.341 175.817 175.510 -0.057 0.000 1.304 151 N CA 0.725 53.743 53.050 -0.054 0.000 0.906 151 N CB 0.719 39.175 38.487 -0.051 0.000 1.135 151 N HN 0.689 nan 8.380 nan 0.000 0.483 152 S N 2.063 117.705 115.700 -0.097 0.000 2.608 152 S HA 0.459 4.929 4.470 0.001 0.000 0.291 152 S C -1.748 172.796 174.600 -0.093 0.000 1.146 152 S CA -1.510 56.654 58.200 -0.060 0.000 1.043 152 S CB 2.079 65.288 63.200 0.015 0.000 1.037 152 S HN 0.180 nan 8.310 nan 0.000 0.520 153 P HA -0.128 nan 4.420 nan 0.000 0.216 153 P C 1.059 178.332 177.300 -0.045 0.000 1.150 153 P CA 1.294 64.371 63.100 -0.038 0.000 0.843 153 P CB -0.057 31.637 31.700 -0.009 0.000 0.787 154 Q N -0.360 119.434 119.800 -0.010 0.000 2.224 154 Q HA -0.161 4.180 4.340 0.001 0.000 0.203 154 Q C 2.132 178.097 176.000 -0.058 0.000 0.970 154 Q CA 1.277 57.109 55.803 0.048 0.000 0.865 154 Q CB -0.789 28.071 28.738 0.203 0.000 0.922 154 Q HN 0.431 nan 8.270 nan 0.000 0.445 155 E N 0.739 120.689 120.200 -0.416 0.000 2.150 155 E HA -0.196 4.154 4.350 0.001 0.000 0.193 155 E C 1.374 177.790 176.600 -0.306 0.000 0.985 155 E CA 0.706 56.647 56.400 -0.765 0.000 0.814 155 E CB 0.190 29.151 29.700 -1.231 0.000 0.752 155 E HN 0.244 nan 8.360 nan 0.000 0.466 156 E N 0.289 120.373 120.200 -0.193 0.000 2.130 156 E HA -0.176 4.174 4.350 0.001 0.000 0.196 156 E C 2.218 178.785 176.600 -0.054 0.000 0.998 156 E CA 0.944 57.283 56.400 -0.101 0.000 0.806 156 E CB -0.278 29.379 29.700 -0.071 0.000 0.738 156 E HN 0.229 nan 8.360 nan 0.000 0.459 157 V N 2.091 121.984 119.914 -0.034 0.000 2.343 157 V HA -0.229 3.892 4.120 0.001 0.000 0.247 157 V C 2.268 178.373 176.094 0.017 0.000 1.051 157 V CA 1.802 64.103 62.300 0.002 0.000 1.036 157 V CB -0.382 31.457 31.823 0.026 0.000 0.654 157 V HN 0.198 nan 8.190 nan 0.000 0.451 158 E N 0.092 120.308 120.200 0.027 0.000 2.072 158 E HA -0.126 4.225 4.350 0.001 0.000 0.191 158 E C 2.249 178.868 176.600 0.032 0.000 0.985 158 E CA 0.984 57.419 56.400 0.058 0.000 0.801 158 E CB -0.390 29.385 29.700 0.126 0.000 0.750 158 E HN 0.501 nan 8.360 nan 0.000 0.452 159 L N 0.824 122.042 121.223 -0.008 0.000 2.083 159 L HA -0.189 4.152 4.340 0.001 0.000 0.209 159 L C 2.570 179.449 176.870 0.015 0.000 1.083 159 L CA 1.156 55.993 54.840 -0.006 0.000 0.752 159 L CB -0.328 41.708 42.059 -0.039 0.000 0.899 159 L HN 0.056 nan 8.230 nan 0.000 0.433 160 K N 0.538 120.945 120.400 0.012 0.000 2.097 160 K HA -0.143 4.177 4.320 0.001 0.000 0.205 160 K C 2.018 178.649 176.600 0.051 0.000 1.050 160 K CA 1.323 57.625 56.287 0.025 0.000 0.938 160 K CB 0.052 32.557 32.500 0.008 0.000 0.718 160 K HN 0.093 nan 8.250 nan 0.000 0.442 161 K N 0.161 120.589 120.400 0.047 0.000 2.032 161 K HA -0.123 4.198 4.320 0.001 0.000 0.209 161 K C 2.058 178.722 176.600 0.106 0.000 1.048 161 K CA 1.715 58.044 56.287 0.070 0.000 0.927 161 K CB -0.259 32.275 32.500 0.056 0.000 0.712 161 K HN 0.124 nan 8.250 nan 0.000 0.441 162 L N 0.869 122.139 121.223 0.079 0.000 2.083 162 L HA -0.203 4.138 4.340 0.001 0.000 0.209 162 L C 2.304 179.219 176.870 0.076 0.000 1.083 162 L CA 1.166 56.051 54.840 0.075 0.000 0.752 162 L CB -0.212 41.881 42.059 0.057 0.000 0.899 162 L HN 0.060 nan 8.230 nan 0.000 0.433 163 K N -0.862 119.583 120.400 0.075 0.000 2.057 163 K HA -0.221 4.100 4.320 0.001 0.000 0.207 163 K C 2.114 178.765 176.600 0.084 0.000 1.049 163 K CA 1.294 57.621 56.287 0.068 0.000 0.931 163 K CB -0.254 32.281 32.500 0.058 0.000 0.714 163 K HN 0.260 nan 8.250 nan 0.000 0.440 164 H N 0.070 119.152 119.070 0.021 0.000 2.321 164 H HA -0.024 4.532 4.556 0.001 0.000 0.300 164 H C 1.621 176.966 175.328 0.027 0.000 1.087 164 H CA 1.822 57.882 56.048 0.020 0.000 1.319 164 H CB -0.083 29.689 29.762 0.016 0.000 1.379 164 H HN 0.053 nan 8.280 nan 0.000 0.501 165 L N 0.208 121.469 121.223 0.064 0.000 2.046 165 L HA -0.160 4.180 4.340 0.001 0.000 0.208 165 L C 2.478 179.349 176.870 0.001 0.000 1.077 165 L CA 1.672 56.523 54.840 0.018 0.000 0.747 165 L CB -0.427 41.682 42.059 0.084 0.000 0.896 165 L HN 0.440 nan 8.230 nan 0.000 0.432 166 E N 0.190 120.405 120.200 0.025 0.000 2.097 166 E HA -0.260 4.091 4.350 0.001 0.000 0.196 166 E C 2.161 178.767 176.600 0.010 0.000 1.000 166 E CA 1.325 57.748 56.400 0.038 0.000 0.804 166 E CB -0.032 29.694 29.700 0.043 0.000 0.740 166 E HN 0.457 nan 8.360 nan 0.000 0.454 167 K N 0.165 120.537 120.400 -0.045 0.000 2.167 167 K HA 0.016 4.337 4.320 0.001 0.000 0.203 167 K C 2.350 178.883 176.600 -0.111 0.000 1.052 167 K CA 0.655 56.900 56.287 -0.070 0.000 0.956 167 K CB 0.116 32.568 32.500 -0.080 0.000 0.735 167 K HN -0.072 nan 8.250 nan 0.000 0.451 168 S N 0.916 116.512 115.700 -0.173 0.000 2.356 168 S HA -0.115 4.356 4.470 0.001 0.000 0.223 168 S C 2.113 176.666 174.600 -0.079 0.000 1.032 168 S CA 1.108 59.215 58.200 -0.156 0.000 1.005 168 S CB -0.206 62.887 63.200 -0.178 0.000 0.867 168 S HN 0.025 nan 8.310 nan 0.000 0.449 169 V N 2.046 121.964 119.914 0.008 0.000 2.282 169 V HA -0.251 3.869 4.120 0.001 0.000 0.249 169 V C 2.317 178.430 176.094 0.032 0.000 1.057 169 V CA 1.904 64.279 62.300 0.127 0.000 1.032 169 V CB -0.808 31.158 31.823 0.238 0.000 0.645 169 V HN 0.502 nan 8.190 nan 0.000 0.447 170 E N -0.124 120.080 120.200 0.005 0.000 2.097 170 E HA -0.308 4.043 4.350 0.001 0.000 0.196 170 E C 2.281 178.826 176.600 -0.092 0.000 1.000 170 E CA 1.710 58.089 56.400 -0.035 0.000 0.804 170 E CB -0.212 29.485 29.700 -0.005 0.000 0.740 170 E HN 0.585 nan 8.360 nan 0.000 0.454 171 K N 0.949 121.288 120.400 -0.101 0.000 2.057 171 K HA -0.151 4.169 4.320 0.001 0.000 0.206 171 K C 2.025 178.517 176.600 -0.180 0.000 1.050 171 K CA 1.217 57.430 56.287 -0.122 0.000 0.935 171 K CB -0.055 32.376 32.500 -0.114 0.000 0.715 171 K HN 0.062 nan 8.250 nan 0.000 0.439 172 I N 1.124 121.541 120.570 -0.255 0.000 2.252 172 I HA -0.213 3.958 4.170 0.001 0.000 0.245 172 I C 2.524 178.417 176.117 -0.373 0.000 1.102 172 I CA 1.105 62.139 61.300 -0.443 0.000 1.385 172 I CB -0.436 37.032 38.000 -0.887 0.000 1.064 172 I HN 0.222 nan 8.210 nan 0.000 0.414 173 A N 0.682 123.319 122.820 -0.304 0.000 1.940 173 A HA -0.247 4.074 4.320 0.001 0.000 0.219 173 A C 1.961 179.411 177.584 -0.223 0.000 1.176 173 A CA 2.157 53.943 52.037 -0.418 0.000 0.631 173 A CB -0.584 17.967 19.000 -0.748 0.000 0.814 173 A HN 0.363 nan 8.150 nan 0.000 0.446 174 D N -0.478 119.823 120.400 -0.164 0.000 2.117 174 D HA -0.129 4.512 4.640 0.001 0.000 0.198 174 D C 2.198 178.442 176.300 -0.093 0.000 0.982 174 D CA 1.367 55.306 54.000 -0.100 0.000 0.828 174 D CB -0.457 40.294 40.800 -0.083 0.000 0.967 174 D HN 0.629 nan 8.370 nan 0.000 0.464 175 Q N -0.070 119.656 119.800 -0.123 0.000 2.135 175 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 175 Q C 2.173 178.125 176.000 -0.081 0.000 0.981 175 Q CA 0.698 56.435 55.803 -0.110 0.000 0.856 175 Q CB -0.123 28.525 28.738 -0.151 0.000 0.902 175 Q HN 0.181 nan 8.270 nan 0.000 0.425 176 L N 1.219 122.394 121.223 -0.080 0.000 2.056 176 L HA -0.162 4.179 4.340 0.001 0.000 0.207 176 L C 1.782 178.652 176.870 -0.001 0.000 1.078 176 L CA 1.795 56.628 54.840 -0.012 0.000 0.749 176 L CB -0.323 41.764 42.059 0.048 0.000 0.901 176 L HN 0.133 nan 8.230 nan 0.000 0.433 177 E N -0.639 119.550 120.200 -0.018 0.000 2.058 177 E HA -0.229 4.122 4.350 0.001 0.000 0.194 177 E C 2.027 178.622 176.600 -0.008 0.000 0.997 177 E CA 1.388 57.786 56.400 -0.003 0.000 0.801 177 E CB -0.130 29.565 29.700 -0.009 0.000 0.746 177 E HN 0.475 nan 8.360 nan 0.000 0.450 178 E N 0.485 120.672 120.200 -0.022 0.000 2.118 178 E HA -0.185 4.166 4.350 0.001 0.000 0.195 178 E C 2.128 178.718 176.600 -0.018 0.000 0.992 178 E CA 0.697 57.083 56.400 -0.023 0.000 0.804 178 E CB -0.169 29.511 29.700 -0.034 0.000 0.741 178 E HN 0.150 nan 8.360 nan 0.000 0.458 179 L N 1.831 123.045 121.223 -0.014 0.000 2.012 179 L HA -0.177 4.164 4.340 0.001 0.000 0.210 179 L C 1.947 178.819 176.870 0.003 0.000 1.073 179 L CA 1.515 56.351 54.840 -0.006 0.000 0.748 179 L CB -1.088 40.972 42.059 0.000 0.000 0.891 179 L HN 0.109 nan 8.230 nan 0.000 0.431 180 N N -0.390 118.316 118.700 0.010 0.000 2.188 180 N HA -0.158 4.583 4.740 0.001 0.000 0.184 180 N C 1.820 177.334 175.510 0.007 0.000 1.018 180 N CA 0.967 54.026 53.050 0.015 0.000 0.858 180 N CB -0.015 38.487 38.487 0.025 0.000 0.989 180 N HN 0.355 nan 8.380 nan 0.000 0.426 181 K N 1.132 121.533 120.400 0.001 0.000 2.026 181 K HA -0.082 4.239 4.320 0.001 0.000 0.208 181 K C 1.928 178.522 176.600 -0.011 0.000 1.048 181 K CA 1.112 57.397 56.287 -0.005 0.000 0.929 181 K CB -0.004 32.490 32.500 -0.010 0.000 0.713 181 K HN 0.280 nan 8.250 nan 0.000 0.439 182 E N 0.581 120.773 120.200 -0.014 0.000 2.051 182 E HA -0.210 4.141 4.350 0.001 0.000 0.192 182 E C 1.973 178.567 176.600 -0.011 0.000 0.991 182 E CA 0.916 57.305 56.400 -0.020 0.000 0.799 182 E CB -0.121 29.566 29.700 -0.021 0.000 0.748 182 E HN 0.091 nan 8.360 nan 0.000 0.449 183 L N 1.273 122.495 121.223 -0.002 0.000 1.971 183 L HA -0.227 4.114 4.340 0.001 0.000 0.215 183 L C 2.251 179.126 176.870 0.008 0.000 1.072 183 L CA 2.178 57.021 54.840 0.005 0.000 0.758 183 L CB -1.085 40.980 42.059 0.010 0.000 0.889 183 L HN 0.063 nan 8.230 nan 0.000 0.433 184 T N -0.302 114.256 114.554 0.008 0.000 2.685 184 T HA -0.193 4.158 4.350 0.001 0.000 0.268 184 T C 1.675 176.381 174.700 0.009 0.000 1.034 184 T CA 1.491 63.597 62.100 0.010 0.000 1.149 184 T CB -1.082 67.791 68.868 0.008 0.000 0.860 184 T HN 0.650 nan 8.240 nan 0.000 0.449 185 G N 1.064 109.863 108.800 -0.001 0.000 2.433 185 G HA2 -0.128 3.832 3.960 0.001 0.000 0.216 185 G HA3 -0.128 3.832 3.960 0.001 0.000 0.216 185 G C 1.544 176.449 174.900 0.008 0.000 1.186 185 G CA 0.604 45.699 45.100 -0.008 0.000 0.779 185 G HN 0.485 nan 8.290 nan 0.000 0.543 186 I N 0.370 120.943 120.570 0.006 0.000 2.099 186 I HA -0.190 3.981 4.170 0.001 0.000 0.239 186 I C 2.229 178.370 176.117 0.041 0.000 1.066 186 I CA 1.096 62.411 61.300 0.025 0.000 1.324 186 I CB -0.254 37.756 38.000 0.016 0.000 1.037 186 I HN 0.181 nan 8.210 nan 0.000 0.401 187 Q N 0.996 120.814 119.800 0.030 0.000 2.294 187 Q HA -0.074 4.267 4.340 0.001 0.000 0.222 187 Q C 0.288 176.309 176.000 0.035 0.000 0.903 187 Q CA 0.349 56.170 55.803 0.030 0.000 0.966 187 Q CB -0.017 28.735 28.738 0.023 0.000 1.091 187 Q HN 0.529 nan 8.270 nan 0.000 0.438 188 Q N -1.589 118.240 119.800 0.049 0.000 2.023 188 Q HA 0.180 4.521 4.340 0.001 0.000 0.221 188 Q C 0.425 176.472 176.000 0.078 0.000 0.806 188 Q CA 0.180 56.016 55.803 0.055 0.000 1.052 188 Q CB 1.452 30.220 28.738 0.051 0.000 1.229 188 Q HN 0.540 nan 8.270 nan 0.000 0.440 189 G N 0.424 109.274 108.800 0.083 0.000 2.143 189 G HA2 -0.365 3.595 3.960 0.001 0.000 0.249 189 G HA3 -0.365 3.595 3.960 0.001 0.000 0.249 189 G C 0.419 175.376 174.900 0.094 0.000 0.981 189 G CA 0.379 45.522 45.100 0.072 0.000 0.665 189 G HN 0.478 nan 8.290 nan 0.000 0.528 190 F N 0.632 120.583 119.950 0.001 0.000 2.087 190 F HA 0.102 4.629 4.527 0.001 0.000 0.299 190 F C 1.405 177.206 175.800 0.001 0.000 1.100 190 F CA 2.363 60.364 58.000 0.001 0.000 1.226 190 F CB -0.044 38.956 39.000 0.001 0.000 0.983 190 F HN 0.369 nan 8.300 nan 0.000 0.479 191 L N -2.592 118.717 121.223 0.143 0.000 2.279 191 L HA 0.605 4.945 4.340 0.001 0.000 0.262 191 L C -2.570 174.318 176.870 0.029 0.000 1.019 191 L CA -2.416 52.456 54.840 0.055 0.000 0.823 191 L CB -0.689 41.460 42.059 0.150 0.000 1.358 191 L HN -0.308 nan 8.230 nan 0.000 0.432 192 P HA 0.144 nan 4.420 nan 0.000 0.271 192 P C -0.177 177.132 177.300 0.016 0.000 1.233 192 P CA -0.365 62.737 63.100 0.004 0.000 0.789 192 P CB 0.768 32.467 31.700 -0.003 0.000 0.951 193 K N 0.985 121.391 120.400 0.011 0.000 2.057 193 K HA -0.129 4.192 4.320 0.001 0.000 0.207 193 K C 1.568 178.177 176.600 0.014 0.000 1.049 193 K CA 1.832 58.127 56.287 0.013 0.000 0.931 193 K CB -0.789 31.717 32.500 0.009 0.000 0.714 193 K HN 0.631 nan 8.250 nan 0.000 0.440 194 D N 0.885 121.292 120.400 0.012 0.000 2.123 194 D HA -0.193 4.448 4.640 0.001 0.000 0.196 194 D C 1.918 178.228 176.300 0.016 0.000 0.992 194 D CA 1.040 55.047 54.000 0.012 0.000 0.833 194 D CB -0.459 40.346 40.800 0.009 0.000 0.954 194 D HN 0.027 nan 8.370 nan 0.000 0.455 195 L N 0.555 121.790 121.223 0.020 0.000 2.156 195 L HA -0.049 4.292 4.340 0.001 0.000 0.208 195 L C 2.763 179.652 176.870 0.032 0.000 1.095 195 L CA 1.081 55.937 54.840 0.027 0.000 0.770 195 L CB -1.041 41.038 42.059 0.034 0.000 0.914 195 L HN 0.119 nan 8.230 nan 0.000 0.439 196 Q N -0.361 119.459 119.800 0.034 0.000 2.061 196 Q HA -0.266 4.075 4.340 0.001 0.000 0.204 196 Q C 2.163 178.178 176.000 0.025 0.000 0.984 196 Q CA 2.123 57.948 55.803 0.035 0.000 0.846 196 Q CB -0.052 28.707 28.738 0.035 0.000 0.902 196 Q HN 0.499 nan 8.270 nan 0.000 0.421 197 A N 1.036 123.868 122.820 0.020 0.000 1.883 197 A HA -0.268 4.053 4.320 0.001 0.000 0.217 197 A C 1.929 179.522 177.584 0.014 0.000 1.186 197 A CA 1.785 53.832 52.037 0.016 0.000 0.624 197 A CB -0.828 18.180 19.000 0.013 0.000 0.822 197 A HN 0.674 nan 8.150 nan 0.000 0.444 198 E N -0.174 120.035 120.200 0.015 0.000 2.058 198 E HA -0.168 4.182 4.350 0.001 0.000 0.194 198 E C 2.144 178.752 176.600 0.012 0.000 0.997 198 E CA 1.249 57.657 56.400 0.013 0.000 0.801 198 E CB -0.297 29.411 29.700 0.014 0.000 0.746 198 E HN 0.532 nan 8.360 nan 0.000 0.450 199 A N 0.946 123.776 122.820 0.016 0.000 1.902 199 A HA -0.154 4.167 4.320 0.001 0.000 0.217 199 A C 2.220 179.810 177.584 0.010 0.000 1.181 199 A CA 1.266 53.310 52.037 0.013 0.000 0.623 199 A CB -0.671 18.340 19.000 0.019 0.000 0.818 199 A HN 0.334 nan 8.150 nan 0.000 0.443 200 L N -1.014 120.217 121.223 0.013 0.000 2.201 200 L HA -0.212 4.129 4.340 0.001 0.000 0.212 200 L C 2.567 179.443 176.870 0.009 0.000 1.105 200 L CA 0.884 55.731 54.840 0.011 0.000 0.775 200 L CB -0.556 41.511 42.059 0.014 0.000 0.913 200 L HN 0.490 nan 8.230 nan 0.000 0.440 201 c N -0.201 118.404 118.600 0.009 0.000 2.457 201 c HA -0.092 4.479 4.570 0.001 0.000 0.278 201 c C 2.755 176.848 174.090 0.004 0.000 1.309 201 c CA 0.390 56.723 56.329 0.007 0.000 1.735 201 c CB -0.515 41.999 42.510 0.007 0.000 1.992 201 c HN 0.434 nan 8.230 nan 0.000 0.493 202 K N 0.550 120.952 120.400 0.003 0.000 2.063 202 K HA -0.171 4.149 4.320 0.001 0.000 0.208 202 K C 1.847 178.445 176.600 -0.003 0.000 1.048 202 K CA 1.111 57.398 56.287 -0.001 0.000 0.928 202 K CB -0.450 32.048 32.500 -0.002 0.000 0.713 202 K HN 0.296 nan 8.250 nan 0.000 0.442 203 L N 1.901 123.123 121.223 -0.001 0.000 2.083 203 L HA -0.197 4.144 4.340 0.001 0.000 0.209 203 L C 1.867 178.738 176.870 0.002 0.000 1.083 203 L CA 1.849 56.688 54.840 -0.002 0.000 0.752 203 L CB -0.481 41.578 42.059 0.001 0.000 0.899 203 L HN 0.154 nan 8.230 nan 0.000 0.433 204 D N -1.082 119.321 120.400 0.005 0.000 2.117 204 D HA -0.227 4.414 4.640 0.001 0.000 0.198 204 D C 2.345 178.649 176.300 0.006 0.000 0.982 204 D CA 1.085 55.090 54.000 0.009 0.000 0.828 204 D CB 0.040 40.846 40.800 0.010 0.000 0.967 204 D HN 0.149 nan 8.370 nan 0.000 0.464 205 R N -0.424 120.077 120.500 0.002 0.000 2.105 205 R HA 0.020 4.361 4.340 0.001 0.000 0.239 205 R C 2.354 178.649 176.300 -0.008 0.000 1.135 205 R CA 1.266 57.364 56.100 -0.002 0.000 0.967 205 R CB 0.056 30.353 30.300 -0.004 0.000 0.861 205 R HN 0.164 nan 8.270 nan 0.000 0.442 206 R N -0.824 119.670 120.500 -0.011 0.000 2.119 206 R HA -0.007 4.333 4.340 0.001 0.000 0.222 206 R C 2.080 178.368 176.300 -0.019 0.000 1.088 206 R CA 1.002 57.089 56.100 -0.021 0.000 0.984 206 R CB 0.012 30.298 30.300 -0.024 0.000 0.884 206 R HN 0.075 nan 8.270 nan 0.000 0.447 207 V N 1.566 121.478 119.914 -0.002 0.000 2.358 207 V HA -0.225 3.895 4.120 0.001 0.000 0.246 207 V C 2.056 178.163 176.094 0.021 0.000 1.047 207 V CA 1.652 63.961 62.300 0.016 0.000 1.035 207 V CB -0.386 31.454 31.823 0.029 0.000 0.658 207 V HN 0.265 nan 8.190 nan 0.000 0.452 208 K N 0.456 120.864 120.400 0.014 0.000 2.097 208 K HA -0.111 4.210 4.320 0.001 0.000 0.206 208 K C 2.309 178.910 176.600 0.002 0.000 1.049 208 K CA 1.455 57.751 56.287 0.015 0.000 0.933 208 K CB -0.382 32.125 32.500 0.011 0.000 0.717 208 K HN 0.480 nan 8.250 nan 0.000 0.442 209 A N 0.961 123.770 122.820 -0.018 0.000 1.930 209 A HA -0.124 4.196 4.320 0.001 0.000 0.217 209 A C 2.197 179.734 177.584 -0.079 0.000 1.175 209 A CA 1.808 53.820 52.037 -0.042 0.000 0.627 209 A CB -0.764 18.207 19.000 -0.048 0.000 0.815 209 A HN 0.222 nan 8.150 nan 0.000 0.443 210 T N 0.388 114.889 114.554 -0.088 0.000 2.737 210 T HA -0.086 4.265 4.350 0.001 0.000 0.265 210 T C 1.806 176.440 174.700 -0.109 0.000 1.038 210 T CA 1.473 63.466 62.100 -0.179 0.000 1.144 210 T CB -0.410 68.386 68.868 -0.120 0.000 0.866 210 T HN 0.413 nan 8.240 nan 0.000 0.434 211 I N 0.967 121.579 120.570 0.071 0.000 2.151 211 I HA -0.217 3.954 4.170 0.001 0.000 0.243 211 I C 2.765 178.955 176.117 0.120 0.000 1.080 211 I CA 1.470 62.876 61.300 0.177 0.000 1.339 211 I CB -0.331 37.741 38.000 0.121 0.000 1.039 211 I HN 0.213 nan 8.210 nan 0.000 0.409 212 E N 1.048 121.271 120.200 0.039 0.000 2.058 212 E HA -0.268 4.083 4.350 0.001 0.000 0.194 212 E C 2.135 178.735 176.600 0.000 0.000 0.997 212 E CA 1.689 58.102 56.400 0.022 0.000 0.801 212 E CB -0.158 29.542 29.700 0.001 0.000 0.746 212 E HN 0.445 nan 8.360 nan 0.000 0.450 213 Q N -0.935 118.817 119.800 -0.079 0.000 2.084 213 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 213 Q C 2.206 178.156 176.000 -0.083 0.000 0.978 213 Q CA 1.662 57.384 55.803 -0.135 0.000 0.844 213 Q CB -0.299 28.275 28.738 -0.274 0.000 0.898 213 Q HN 0.385 nan 8.270 nan 0.000 0.426 214 F N -0.053 119.898 119.950 0.003 0.000 2.126 214 F HA -0.262 4.265 4.527 0.001 0.000 0.299 214 F C 2.387 178.204 175.800 0.028 0.000 1.096 214 F CA 0.396 58.410 58.000 0.023 0.000 1.255 214 F CB -0.098 38.928 39.000 0.045 0.000 0.997 214 F HN 0.132 nan 8.300 nan 0.000 0.479 215 M N 0.319 120.046 119.600 0.211 0.000 2.108 215 M HA -0.210 4.271 4.480 0.001 0.000 0.261 215 M C 1.980 178.334 176.300 0.089 0.000 1.066 215 M CA 1.716 57.090 55.300 0.124 0.000 1.107 215 M CB -1.124 31.529 32.600 0.089 0.000 1.356 215 M HN 0.099 nan 8.290 nan 0.000 0.406 216 K N -0.231 120.211 120.400 0.069 0.000 2.097 216 K HA -0.088 4.233 4.320 0.001 0.000 0.206 216 K C 1.949 178.586 176.600 0.061 0.000 1.049 216 K CA 0.856 57.172 56.287 0.049 0.000 0.933 216 K CB -0.063 32.452 32.500 0.025 0.000 0.717 216 K HN 0.227 nan 8.250 nan 0.000 0.442 217 I N 1.475 122.095 120.570 0.083 0.000 2.179 217 I HA -0.251 3.920 4.170 0.001 0.000 0.242 217 I C 2.282 178.455 176.117 0.094 0.000 1.088 217 I CA 1.357 62.714 61.300 0.095 0.000 1.357 217 I CB -0.957 37.126 38.000 0.137 0.000 1.051 217 I HN 0.189 nan 8.210 nan 0.000 0.409 218 L N 0.410 121.695 121.223 0.104 0.000 2.013 218 L HA -0.251 4.090 4.340 0.001 0.000 0.212 218 L C 2.519 179.424 176.870 0.059 0.000 1.073 218 L CA 1.637 56.524 54.840 0.078 0.000 0.753 218 L CB -0.640 41.463 42.059 0.074 0.000 0.890 218 L HN 0.302 nan 8.230 nan 0.000 0.432 219 E N -0.318 119.915 120.200 0.056 0.000 2.110 219 E HA -0.274 4.077 4.350 0.001 0.000 0.193 219 E C 2.068 178.694 176.600 0.043 0.000 0.988 219 E CA 1.232 57.658 56.400 0.043 0.000 0.804 219 E CB -0.015 29.708 29.700 0.039 0.000 0.745 219 E HN 0.464 nan 8.360 nan 0.000 0.458 220 E N 0.871 121.101 120.200 0.051 0.000 2.047 220 E HA -0.181 4.170 4.350 0.001 0.000 0.191 220 E C 2.044 178.677 176.600 0.053 0.000 0.987 220 E CA 0.822 57.254 56.400 0.052 0.000 0.799 220 E CB -0.012 29.726 29.700 0.063 0.000 0.752 220 E HN 0.209 nan 8.360 nan 0.000 0.449 221 I N 1.538 122.143 120.570 0.058 0.000 2.264 221 I HA -0.256 3.915 4.170 0.001 0.000 0.248 221 I C 1.536 177.679 176.117 0.044 0.000 1.111 221 I CA 1.051 62.384 61.300 0.055 0.000 1.382 221 I CB -0.228 37.806 38.000 0.056 0.000 1.060 221 I HN 0.089 nan 8.210 nan 0.000 0.418 222 D N 0.234 120.657 120.400 0.039 0.000 2.378 222 D HA -0.112 4.529 4.640 0.001 0.000 0.222 222 D C 2.135 178.451 176.300 0.026 0.000 0.980 222 D CA 1.467 55.485 54.000 0.030 0.000 0.907 222 D CB -0.155 40.662 40.800 0.028 0.000 0.899 222 D HN 0.439 nan 8.370 nan 0.000 0.527 223 T N -2.237 112.335 114.554 0.030 0.000 3.088 223 T HA 0.088 4.439 4.350 0.001 0.000 0.259 223 T C 1.119 175.834 174.700 0.025 0.000 1.122 223 T CA -0.142 61.973 62.100 0.025 0.000 1.095 223 T CB -0.008 68.876 68.868 0.027 0.000 0.930 223 T HN 0.000 nan 8.240 nan 0.000 0.508 224 L N 1.868 123.110 121.223 0.032 0.000 2.397 224 L HA 0.399 4.740 4.340 0.001 0.000 0.271 224 L C -0.057 176.827 176.870 0.023 0.000 1.148 224 L CA -0.717 54.145 54.840 0.036 0.000 0.825 224 L CB 0.591 42.680 42.059 0.050 0.000 1.117 224 L HN 0.176 nan 8.230 nan 0.000 0.456 225 I N 4.774 125.353 120.570 0.016 0.000 2.410 225 I HA 0.387 4.557 4.170 0.001 0.000 0.286 225 I C -0.405 175.696 176.117 -0.027 0.000 1.009 225 I CA -0.280 61.014 61.300 -0.011 0.000 1.111 225 I CB 1.732 39.715 38.000 -0.028 0.000 1.262 225 I HN 0.455 nan 8.210 nan 0.000 0.443 226 L N 7.847 129.052 121.223 -0.031 0.000 2.343 226 L HA 0.459 4.800 4.340 0.001 0.000 0.278 226 L C -2.130 174.651 176.870 -0.148 0.000 0.996 226 L CA -1.731 53.081 54.840 -0.048 0.000 0.831 226 L CB 1.729 43.841 42.059 0.088 0.000 1.232 226 L HN 0.315 nan 8.230 nan 0.000 0.413 227 P HA -0.028 nan 4.420 nan 0.000 0.268 227 P C 0.607 177.822 177.300 -0.141 0.000 1.208 227 P CA -0.106 62.801 63.100 -0.321 0.000 0.777 227 P CB 1.032 32.401 31.700 -0.552 0.000 0.875 228 E N 2.239 122.398 120.200 -0.069 0.000 2.114 228 E HA -0.305 4.046 4.350 0.001 0.000 0.199 228 E C 1.258 177.888 176.600 0.050 0.000 1.008 228 E CA 2.096 58.494 56.400 -0.004 0.000 0.810 228 E CB -0.229 29.466 29.700 -0.007 0.000 0.739 228 E HN 0.625 nan 8.360 nan 0.000 0.456 229 N N -0.731 118.005 118.700 0.061 0.000 2.512 229 N HA -0.109 4.632 4.740 0.001 0.000 0.183 229 N C 0.466 176.170 175.510 0.323 0.000 1.073 229 N CA 0.366 53.505 53.050 0.150 0.000 0.911 229 N CB -0.245 38.324 38.487 0.137 0.000 0.964 229 N HN 0.071 nan 8.380 nan 0.000 0.447 230 F N 0.622 120.574 119.950 0.004 0.000 2.659 230 F HA 0.271 4.798 4.527 0.001 0.000 0.360 230 F C 2.000 177.803 175.800 0.005 0.000 1.218 230 F CA -0.876 57.126 58.000 0.005 0.000 1.317 230 F CB 0.135 39.138 39.000 0.006 0.000 1.697 230 F HN 0.273 nan 8.300 nan 0.000 0.637 231 K N 0.175 120.668 120.400 0.155 0.000 2.057 231 K HA -0.177 4.144 4.320 0.001 0.000 0.206 231 K C 1.491 178.124 176.600 0.055 0.000 1.050 231 K CA 1.852 58.190 56.287 0.085 0.000 0.935 231 K CB -0.510 32.023 32.500 0.056 0.000 0.715 231 K HN 0.280 nan 8.250 nan 0.000 0.439 232 D N 0.179 120.596 120.400 0.028 0.000 2.117 232 D HA -0.072 4.568 4.640 0.001 0.000 0.197 232 D C 2.189 178.500 176.300 0.017 0.000 0.987 232 D CA 1.579 55.583 54.000 0.005 0.000 0.829 232 D CB -0.142 40.642 40.800 -0.028 0.000 0.961 232 D HN 0.378 nan 8.370 nan 0.000 0.460 233 S N 0.385 116.105 115.700 0.032 0.000 2.356 233 S HA -0.095 4.375 4.470 0.001 0.000 0.223 233 S C 1.947 176.593 174.600 0.077 0.000 1.032 233 S CA 0.769 59.006 58.200 0.063 0.000 1.005 233 S CB 0.077 63.355 63.200 0.131 0.000 0.867 233 S HN 0.231 nan 8.310 nan 0.000 0.449 234 R N 0.333 120.888 120.500 0.092 0.000 2.081 234 R HA -0.024 4.317 4.340 0.001 0.000 0.235 234 R C 2.288 178.614 176.300 0.044 0.000 1.131 234 R CA 1.094 57.236 56.100 0.069 0.000 0.960 234 R CB -0.493 29.848 30.300 0.068 0.000 0.856 234 R HN 0.259 nan 8.270 nan 0.000 0.436 235 L N 1.470 122.716 121.223 0.037 0.000 2.093 235 L HA -0.158 4.182 4.340 0.001 0.000 0.208 235 L C 2.316 179.198 176.870 0.020 0.000 1.085 235 L CA 1.745 56.599 54.840 0.022 0.000 0.755 235 L CB -0.244 41.825 42.059 0.017 0.000 0.904 235 L HN 0.010 nan 8.230 nan 0.000 0.435 236 K N -0.680 119.735 120.400 0.025 0.000 2.062 236 K HA -0.216 4.105 4.320 0.001 0.000 0.205 236 K C 2.412 179.030 176.600 0.029 0.000 1.051 236 K CA 1.235 57.536 56.287 0.024 0.000 0.941 236 K CB -0.130 32.385 32.500 0.025 0.000 0.719 236 K HN 0.245 nan 8.250 nan 0.000 0.440 237 R N 0.774 121.296 120.500 0.036 0.000 2.073 237 R HA -0.178 4.163 4.340 0.001 0.000 0.234 237 R C 2.188 178.503 176.300 0.026 0.000 1.134 237 R CA 1.830 57.953 56.100 0.038 0.000 0.952 237 R CB -0.144 30.183 30.300 0.045 0.000 0.850 237 R HN -0.062 nan 8.270 nan 0.000 0.433 238 K N 0.072 120.484 120.400 0.020 0.000 2.032 238 K HA -0.054 4.266 4.320 0.001 0.000 0.209 238 K C 1.888 178.485 176.600 -0.004 0.000 1.048 238 K CA 1.981 58.272 56.287 0.007 0.000 0.927 238 K CB -0.990 31.514 32.500 0.006 0.000 0.712 238 K HN 0.359 nan 8.250 nan 0.000 0.441 239 G N 0.759 109.557 108.800 -0.002 0.000 2.440 239 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 239 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 239 G C 1.459 176.350 174.900 -0.016 0.000 1.154 239 G CA 1.009 46.101 45.100 -0.014 0.000 0.767 239 G HN 0.330 nan 8.290 nan 0.000 0.552 240 L N 0.691 121.918 121.223 0.007 0.000 2.027 240 L HA 0.017 4.357 4.340 0.001 0.000 0.206 240 L C 2.992 179.869 176.870 0.012 0.000 1.074 240 L CA 1.300 56.155 54.840 0.024 0.000 0.745 240 L CB -0.529 41.559 42.059 0.048 0.000 0.898 240 L HN 0.091 nan 8.230 nan 0.000 0.433 241 V N -0.268 119.650 119.914 0.007 0.000 2.287 241 V HA -0.295 3.826 4.120 0.001 0.000 0.248 241 V C 2.702 178.770 176.094 -0.044 0.000 1.053 241 V CA 1.731 64.028 62.300 -0.004 0.000 1.027 241 V CB -0.755 31.069 31.823 0.002 0.000 0.646 241 V HN 0.381 nan 8.190 nan 0.000 0.447 242 K N 0.167 120.533 120.400 -0.056 0.000 2.097 242 K HA -0.156 4.165 4.320 0.001 0.000 0.206 242 K C 2.070 178.573 176.600 -0.162 0.000 1.049 242 K CA 1.273 57.505 56.287 -0.093 0.000 0.933 242 K CB -0.464 31.989 32.500 -0.078 0.000 0.717 242 K HN 0.423 nan 8.250 nan 0.000 0.442 243 K N 0.689 120.988 120.400 -0.168 0.000 2.002 243 K HA -0.096 4.224 4.320 0.001 0.000 0.209 243 K C 1.995 178.346 176.600 -0.415 0.000 1.048 243 K CA 1.199 57.297 56.287 -0.315 0.000 0.930 243 K CB 0.011 32.410 32.500 -0.169 0.000 0.714 243 K HN -0.133 nan 8.250 nan 0.000 0.438 244 V N 1.497 121.317 119.914 -0.156 0.000 2.332 244 V HA -0.275 3.846 4.120 0.001 0.000 0.248 244 V C 2.339 178.260 176.094 -0.290 0.000 1.055 244 V CA 1.778 63.966 62.300 -0.187 0.000 1.038 244 V CB -0.495 31.300 31.823 -0.046 0.000 0.651 244 V HN 0.419 nan 8.190 nan 0.000 0.450 245 Q N -0.440 119.246 119.800 -0.190 0.000 2.084 245 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 245 Q C 2.425 178.318 176.000 -0.178 0.000 0.978 245 Q CA 1.783 57.496 55.803 -0.150 0.000 0.844 245 Q CB -0.389 28.291 28.738 -0.097 0.000 0.898 245 Q HN 0.695 nan 8.270 nan 0.000 0.426 246 A N 0.262 122.931 122.820 -0.252 0.000 1.902 246 A HA -0.161 4.160 4.320 0.001 0.000 0.217 246 A C 1.804 179.238 177.584 -0.250 0.000 1.181 246 A CA 1.087 52.964 52.037 -0.268 0.000 0.623 246 A CB -0.885 17.904 19.000 -0.351 0.000 0.818 246 A HN 0.367 nan 8.150 nan 0.000 0.443 247 F N -0.113 119.671 119.950 -0.276 0.000 2.126 247 F HA -0.177 4.350 4.527 0.001 0.000 0.299 247 F C 2.163 177.786 175.800 -0.295 0.000 1.096 247 F CA 0.999 58.792 58.000 -0.345 0.000 1.255 247 F CB -0.314 38.241 39.000 -0.741 0.000 0.997 247 F HN 0.121 nan 8.300 nan 0.000 0.479 248 L N -0.366 120.754 121.223 -0.172 0.000 2.083 248 L HA -0.231 4.110 4.340 0.001 0.000 0.209 248 L C 2.739 179.612 176.870 0.005 0.000 1.083 248 L CA 0.994 55.806 54.840 -0.047 0.000 0.752 248 L CB -0.836 41.192 42.059 -0.053 0.000 0.899 248 L HN 0.143 nan 8.230 nan 0.000 0.433 249 A N -0.069 122.736 122.820 -0.026 0.000 1.877 249 A HA -0.228 4.093 4.320 0.001 0.000 0.216 249 A C 2.144 179.739 177.584 0.017 0.000 1.186 249 A CA 1.666 53.697 52.037 -0.010 0.000 0.620 249 A CB -0.458 18.521 19.000 -0.035 0.000 0.822 249 A HN 0.455 nan 8.150 nan 0.000 0.443 250 E N -0.663 119.557 120.200 0.032 0.000 2.097 250 E HA -0.239 4.112 4.350 0.001 0.000 0.196 250 E C 2.098 178.748 176.600 0.084 0.000 1.000 250 E CA 1.482 57.923 56.400 0.069 0.000 0.804 250 E CB -0.483 29.292 29.700 0.125 0.000 0.740 250 E HN 0.704 nan 8.360 nan 0.000 0.454 251 C N 1.312 120.676 119.300 0.107 0.000 2.425 251 C HA -0.110 4.351 4.460 0.001 0.000 0.277 251 C C 2.196 177.229 174.990 0.072 0.000 1.280 251 C CA 0.476 59.561 59.018 0.111 0.000 1.744 251 C CB -0.746 27.090 27.740 0.161 0.000 1.989 251 C HN 0.423 nan 8.230 nan 0.000 0.491 252 D N 0.524 120.958 120.400 0.057 0.000 2.117 252 D HA -0.082 4.558 4.640 0.001 0.000 0.198 252 D C 2.184 178.504 176.300 0.032 0.000 0.982 252 D CA 1.478 55.502 54.000 0.040 0.000 0.828 252 D CB -0.722 40.095 40.800 0.029 0.000 0.967 252 D HN 0.416 nan 8.370 nan 0.000 0.464 253 T N 0.927 115.499 114.554 0.031 0.000 2.665 253 T HA -0.137 4.214 4.350 0.001 0.000 0.268 253 T C 2.252 176.969 174.700 0.029 0.000 1.035 253 T CA 1.254 63.370 62.100 0.027 0.000 1.151 253 T CB -0.426 68.458 68.868 0.026 0.000 0.862 253 T HN -0.017 nan 8.240 nan 0.000 0.438 254 V N 1.423 121.359 119.914 0.036 0.000 2.244 254 V HA -0.129 3.992 4.120 0.001 0.000 0.244 254 V C 2.673 178.784 176.094 0.029 0.000 1.042 254 V CA 1.669 63.989 62.300 0.034 0.000 1.006 254 V CB -0.627 31.220 31.823 0.040 0.000 0.641 254 V HN 0.421 nan 8.190 nan 0.000 0.446 255 E N 0.851 121.071 120.200 0.033 0.000 2.038 255 E HA -0.237 4.113 4.350 0.001 0.000 0.195 255 E C 1.396 178.010 176.600 0.023 0.000 1.000 255 E CA 1.302 57.719 56.400 0.028 0.000 0.803 255 E CB -0.196 29.524 29.700 0.033 0.000 0.750 255 E HN 0.702 nan 8.360 nan 0.000 0.448 256 Q N 0.448 120.262 119.800 0.023 0.000 2.837 256 Q HA 0.157 4.497 4.340 0.001 0.000 0.235 256 Q C -0.058 175.952 176.000 0.017 0.000 1.348 256 Q CA 0.058 55.872 55.803 0.018 0.000 0.990 256 Q CB 0.239 28.988 28.738 0.017 0.000 1.570 256 Q HN 0.247 nan 8.270 nan 0.000 0.575 257 N N -0.106 118.603 118.700 0.016 0.000 2.467 257 N HA 0.049 4.790 4.740 0.001 0.000 0.316 257 N C -0.470 175.049 175.510 0.014 0.000 0.649 257 N CA -0.107 52.952 53.050 0.015 0.000 0.731 257 N CB 0.481 38.978 38.487 0.016 0.000 2.323 257 N HN 0.400 nan 8.380 nan 0.000 1.339 258 I N -0.916 119.663 120.570 0.015 0.000 2.822 258 I HA 0.505 4.676 4.170 0.001 0.000 0.312 258 I C 0.273 176.398 176.117 0.013 0.000 1.011 258 I CA -0.881 60.427 61.300 0.014 0.000 1.105 258 I CB 1.796 39.804 38.000 0.014 0.000 1.291 258 I HN 0.307 nan 8.210 nan 0.000 0.474 259 c N 3.148 121.755 118.600 0.012 0.000 2.386 259 c HA -0.167 4.404 4.570 0.001 0.000 0.233 259 c C 0.321 174.417 174.090 0.010 0.000 1.136 259 c CA 0.821 57.156 56.329 0.010 0.000 2.793 259 c CB -2.408 40.108 42.510 0.010 0.000 1.670 259 c HN 0.949 nan 8.230 nan 0.000 0.343 260 Q N 0.000 119.806 119.800 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 0.009 0.000 1.022 260 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481