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 3fzm_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 0.000 174.899 174.900 -0.002 0.000 0.946 150 G CA 0.000 45.105 45.100 0.008 0.000 0.502 151 N N 1.862 120.547 118.700 -0.025 0.000 2.223 151 N HA 0.313 5.054 4.740 0.001 0.000 0.271 151 N C 0.112 175.584 175.510 -0.063 0.000 1.315 151 N CA 0.922 53.934 53.050 -0.062 0.000 0.835 151 N CB 0.608 39.058 38.487 -0.062 0.000 1.066 151 N HN 0.587 nan 8.380 nan 0.000 0.486 152 S N 2.426 118.063 115.700 -0.105 0.000 2.578 152 S HA 0.400 4.871 4.470 0.001 0.000 0.283 152 S C -1.651 172.895 174.600 -0.090 0.000 1.195 152 S CA -1.407 56.753 58.200 -0.067 0.000 1.050 152 S CB 1.965 65.161 63.200 -0.007 0.000 1.012 152 S HN 0.280 nan 8.310 nan 0.000 0.511 153 P HA -0.155 nan 4.420 nan 0.000 0.216 153 P C 1.211 178.491 177.300 -0.032 0.000 1.153 153 P CA 1.246 64.327 63.100 -0.031 0.000 0.858 153 P CB -0.032 31.665 31.700 -0.005 0.000 0.789 154 Q N -0.119 119.687 119.800 0.009 0.000 2.133 154 Q HA -0.229 4.111 4.340 0.001 0.000 0.208 154 Q C 2.183 178.178 176.000 -0.008 0.000 0.991 154 Q CA 1.856 57.706 55.803 0.078 0.000 0.867 154 Q CB -0.922 27.969 28.738 0.255 0.000 0.911 154 Q HN 0.460 nan 8.270 nan 0.000 0.417 155 E N 0.190 120.184 120.200 -0.344 0.000 2.268 155 E HA -0.185 4.166 4.350 0.001 0.000 0.195 155 E C 1.288 177.727 176.600 -0.269 0.000 0.995 155 E CA 0.548 56.544 56.400 -0.674 0.000 0.836 155 E CB 0.200 29.161 29.700 -1.232 0.000 0.763 155 E HN 0.275 nan 8.360 nan 0.000 0.491 156 E N 0.172 120.276 120.200 -0.160 0.000 2.150 156 E HA -0.134 4.216 4.350 0.001 0.000 0.193 156 E C 2.197 178.774 176.600 -0.038 0.000 0.985 156 E CA 0.748 57.098 56.400 -0.084 0.000 0.814 156 E CB -0.086 29.578 29.700 -0.059 0.000 0.752 156 E HN 0.222 nan 8.360 nan 0.000 0.466 157 V N 2.032 121.936 119.914 -0.017 0.000 2.343 157 V HA -0.224 3.897 4.120 0.001 0.000 0.247 157 V C 2.263 178.375 176.094 0.029 0.000 1.051 157 V CA 1.729 64.037 62.300 0.014 0.000 1.036 157 V CB -0.359 31.486 31.823 0.038 0.000 0.654 157 V HN 0.165 nan 8.190 nan 0.000 0.451 158 E N 0.122 120.348 120.200 0.044 0.000 2.046 158 E HA -0.087 4.264 4.350 0.001 0.000 0.190 158 E C 2.264 178.889 176.600 0.042 0.000 0.982 158 E CA 0.924 57.368 56.400 0.073 0.000 0.800 158 E CB -0.413 29.384 29.700 0.161 0.000 0.756 158 E HN 0.495 nan 8.360 nan 0.000 0.449 159 L N 0.949 122.172 121.223 0.001 0.000 2.127 159 L HA -0.220 4.121 4.340 0.001 0.000 0.211 159 L C 2.559 179.440 176.870 0.018 0.000 1.089 159 L CA 1.327 56.166 54.840 -0.001 0.000 0.757 159 L CB -0.386 41.651 42.059 -0.036 0.000 0.899 159 L HN 0.084 nan 8.230 nan 0.000 0.434 160 K N 0.590 121.000 120.400 0.017 0.000 2.062 160 K HA -0.151 4.170 4.320 0.001 0.000 0.205 160 K C 2.032 178.666 176.600 0.056 0.000 1.051 160 K CA 1.315 57.621 56.287 0.030 0.000 0.941 160 K CB -0.000 32.508 32.500 0.014 0.000 0.719 160 K HN 0.044 nan 8.250 nan 0.000 0.440 161 K N 0.270 120.699 120.400 0.048 0.000 2.020 161 K HA -0.141 4.180 4.320 0.001 0.000 0.212 161 K C 2.031 178.691 176.600 0.099 0.000 1.050 161 K CA 1.986 58.312 56.287 0.064 0.000 0.929 161 K CB -0.291 32.241 32.500 0.053 0.000 0.714 161 K HN 0.160 nan 8.250 nan 0.000 0.443 162 L N 0.798 122.068 121.223 0.079 0.000 2.201 162 L HA -0.158 4.183 4.340 0.001 0.000 0.212 162 L C 2.243 179.159 176.870 0.076 0.000 1.105 162 L CA 1.076 55.962 54.840 0.076 0.000 0.775 162 L CB -0.176 41.919 42.059 0.059 0.000 0.913 162 L HN 0.126 nan 8.230 nan 0.000 0.440 163 K N -0.966 119.481 120.400 0.078 0.000 2.103 163 K HA -0.197 4.124 4.320 0.001 0.000 0.204 163 K C 2.084 178.735 176.600 0.085 0.000 1.052 163 K CA 1.217 57.546 56.287 0.070 0.000 0.945 163 K CB -0.119 32.418 32.500 0.061 0.000 0.722 163 K HN 0.268 nan 8.250 nan 0.000 0.443 164 H N 0.691 119.775 119.070 0.023 0.000 2.389 164 H HA 0.017 4.574 4.556 0.001 0.000 0.299 164 H C 1.791 177.137 175.328 0.030 0.000 1.081 164 H CA 1.301 57.362 56.048 0.022 0.000 1.345 164 H CB 0.061 29.834 29.762 0.018 0.000 1.393 164 H HN 0.016 nan 8.280 nan 0.000 0.520 165 L N 0.045 121.338 121.223 0.117 0.000 2.141 165 L HA -0.125 4.216 4.340 0.001 0.000 0.209 165 L C 2.380 179.277 176.870 0.045 0.000 1.094 165 L CA 1.376 56.260 54.840 0.073 0.000 0.763 165 L CB -0.276 41.844 42.059 0.101 0.000 0.908 165 L HN 0.404 nan 8.230 nan 0.000 0.437 166 E N 0.031 120.258 120.200 0.045 0.000 2.110 166 E HA -0.222 4.128 4.350 0.001 0.000 0.193 166 E C 2.170 178.786 176.600 0.026 0.000 0.988 166 E CA 1.094 57.525 56.400 0.051 0.000 0.804 166 E CB 0.127 29.855 29.700 0.047 0.000 0.745 166 E HN 0.383 nan 8.360 nan 0.000 0.458 167 K N 0.027 120.408 120.400 -0.033 0.000 2.097 167 K HA -0.044 4.277 4.320 0.001 0.000 0.205 167 K C 2.314 178.860 176.600 -0.089 0.000 1.050 167 K CA 1.109 57.354 56.287 -0.070 0.000 0.938 167 K CB 0.043 32.467 32.500 -0.127 0.000 0.718 167 K HN -0.048 nan 8.250 nan 0.000 0.442 168 S N 0.906 116.533 115.700 -0.122 0.000 2.356 168 S HA -0.124 4.347 4.470 0.001 0.000 0.223 168 S C 2.127 176.707 174.600 -0.034 0.000 1.032 168 S CA 1.208 59.350 58.200 -0.098 0.000 1.005 168 S CB -0.279 62.871 63.200 -0.084 0.000 0.867 168 S HN 0.031 nan 8.310 nan 0.000 0.449 169 V N 1.994 121.943 119.914 0.058 0.000 2.332 169 V HA -0.221 3.899 4.120 0.001 0.000 0.248 169 V C 2.348 178.515 176.094 0.122 0.000 1.055 169 V CA 1.801 64.220 62.300 0.198 0.000 1.038 169 V CB -0.709 31.285 31.823 0.284 0.000 0.651 169 V HN 0.500 nan 8.190 nan 0.000 0.450 170 E N -0.194 120.042 120.200 0.060 0.000 2.153 170 E HA -0.272 4.079 4.350 0.001 0.000 0.194 170 E C 2.211 178.778 176.600 -0.056 0.000 0.988 170 E CA 1.446 57.855 56.400 0.014 0.000 0.811 170 E CB -0.086 29.626 29.700 0.019 0.000 0.746 170 E HN 0.619 nan 8.360 nan 0.000 0.466 171 K N 1.099 121.454 120.400 -0.075 0.000 2.076 171 K HA -0.076 4.244 4.320 0.001 0.000 0.204 171 K C 1.897 178.402 176.600 -0.159 0.000 1.051 171 K CA 0.866 57.090 56.287 -0.105 0.000 0.949 171 K CB -0.040 32.400 32.500 -0.099 0.000 0.726 171 K HN 0.004 nan 8.250 nan 0.000 0.443 172 I N 1.524 121.957 120.570 -0.227 0.000 2.226 172 I HA -0.230 3.941 4.170 0.001 0.000 0.245 172 I C 2.496 178.409 176.117 -0.339 0.000 1.100 172 I CA 1.274 62.330 61.300 -0.408 0.000 1.374 172 I CB -0.501 36.977 38.000 -0.870 0.000 1.057 172 I HN 0.270 nan 8.210 nan 0.000 0.413 173 A N 0.412 123.074 122.820 -0.263 0.000 2.019 173 A HA -0.214 4.107 4.320 0.001 0.000 0.219 173 A C 1.845 179.276 177.584 -0.255 0.000 1.164 173 A CA 2.046 53.830 52.037 -0.422 0.000 0.644 173 A CB -0.485 18.091 19.000 -0.708 0.000 0.805 173 A HN 0.368 nan 8.150 nan 0.000 0.449 174 D N -0.691 119.608 120.400 -0.168 0.000 2.213 174 D HA -0.038 4.602 4.640 0.001 0.000 0.205 174 D C 2.181 178.422 176.300 -0.099 0.000 0.961 174 D CA 1.004 54.940 54.000 -0.107 0.000 0.853 174 D CB -0.390 40.362 40.800 -0.080 0.000 0.967 174 D HN 0.599 nan 8.370 nan 0.000 0.496 175 Q N 0.231 119.957 119.800 -0.123 0.000 2.061 175 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 175 Q C 2.093 178.039 176.000 -0.089 0.000 0.984 175 Q CA 0.816 56.553 55.803 -0.110 0.000 0.846 175 Q CB -0.167 28.486 28.738 -0.141 0.000 0.902 175 Q HN 0.172 nan 8.270 nan 0.000 0.421 176 L N 1.356 122.520 121.223 -0.100 0.000 2.012 176 L HA -0.215 4.126 4.340 0.001 0.000 0.210 176 L C 1.881 178.732 176.870 -0.031 0.000 1.073 176 L CA 1.902 56.716 54.840 -0.043 0.000 0.748 176 L CB -0.490 41.563 42.059 -0.009 0.000 0.891 176 L HN 0.177 nan 8.230 nan 0.000 0.431 177 E N -0.678 119.492 120.200 -0.050 0.000 2.070 177 E HA -0.241 4.109 4.350 0.001 0.000 0.197 177 E C 2.026 178.611 176.600 -0.024 0.000 1.004 177 E CA 1.444 57.828 56.400 -0.027 0.000 0.805 177 E CB -0.089 29.591 29.700 -0.032 0.000 0.744 177 E HN 0.528 nan 8.360 nan 0.000 0.451 178 E N 0.180 120.359 120.200 -0.035 0.000 2.204 178 E HA -0.161 4.190 4.350 0.001 0.000 0.194 178 E C 2.004 178.588 176.600 -0.027 0.000 0.989 178 E CA 0.524 56.904 56.400 -0.033 0.000 0.824 178 E CB 0.041 29.716 29.700 -0.042 0.000 0.756 178 E HN 0.167 nan 8.360 nan 0.000 0.477 179 L N 1.682 122.891 121.223 -0.023 0.000 2.056 179 L HA -0.124 4.217 4.340 0.001 0.000 0.207 179 L C 1.848 178.714 176.870 -0.006 0.000 1.078 179 L CA 1.393 56.224 54.840 -0.014 0.000 0.749 179 L CB -0.911 41.144 42.059 -0.007 0.000 0.901 179 L HN 0.113 nan 8.230 nan 0.000 0.433 180 N N -0.321 118.379 118.700 -0.000 0.000 2.216 180 N HA -0.160 4.580 4.740 0.001 0.000 0.183 180 N C 1.697 177.206 175.510 -0.003 0.000 1.017 180 N CA 0.873 53.926 53.050 0.004 0.000 0.861 180 N CB -0.034 38.461 38.487 0.014 0.000 0.986 180 N HN 0.388 nan 8.380 nan 0.000 0.428 181 K N 1.172 121.567 120.400 -0.009 0.000 2.148 181 K HA -0.071 4.250 4.320 0.001 0.000 0.204 181 K C 1.771 178.357 176.600 -0.024 0.000 1.050 181 K CA 0.994 57.272 56.287 -0.016 0.000 0.942 181 K CB 0.100 32.589 32.500 -0.019 0.000 0.724 181 K HN 0.310 nan 8.250 nan 0.000 0.446 182 E N 0.374 120.559 120.200 -0.025 0.000 2.102 182 E HA -0.104 4.247 4.350 0.001 0.000 0.190 182 E C 1.878 178.462 176.600 -0.025 0.000 0.971 182 E CA 0.244 56.625 56.400 -0.032 0.000 0.821 182 E CB -0.011 29.670 29.700 -0.032 0.000 0.777 182 E HN 0.042 nan 8.360 nan 0.000 0.460 183 L N 1.583 122.798 121.223 -0.014 0.000 1.997 183 L HA -0.266 4.074 4.340 0.001 0.000 0.216 183 L C 2.205 179.073 176.870 -0.004 0.000 1.074 183 L CA 2.134 56.971 54.840 -0.005 0.000 0.763 183 L CB -0.981 41.079 42.059 0.002 0.000 0.890 183 L HN 0.099 nan 8.230 nan 0.000 0.434 184 T N -0.551 114.001 114.554 -0.005 0.000 2.597 184 T HA -0.226 4.124 4.350 0.001 0.000 0.267 184 T C 1.700 176.396 174.700 -0.007 0.000 1.053 184 T CA 1.665 63.764 62.100 -0.002 0.000 1.165 184 T CB -1.262 67.604 68.868 -0.004 0.000 0.863 184 T HN 0.622 nan 8.240 nan 0.000 0.427 185 G N 0.783 109.568 108.800 -0.025 0.000 2.442 185 G HA2 -0.145 3.816 3.960 0.001 0.000 0.219 185 G HA3 -0.145 3.816 3.960 0.001 0.000 0.219 185 G C 1.533 176.411 174.900 -0.037 0.000 1.141 185 G CA 0.637 45.708 45.100 -0.048 0.000 0.763 185 G HN 0.529 nan 8.290 nan 0.000 0.554 186 I N -0.170 120.387 120.570 -0.022 0.000 2.500 186 I HA -0.052 4.118 4.170 0.001 0.000 0.252 186 I C 2.253 178.388 176.117 0.029 0.000 1.142 186 I CA 0.554 61.858 61.300 0.006 0.000 1.451 186 I CB -0.012 37.988 38.000 0.000 0.000 1.093 186 I HN 0.083 nan 8.210 nan 0.000 0.430 187 Q N 1.311 121.123 119.800 0.021 0.000 2.387 187 Q HA 0.040 4.380 4.340 0.001 0.000 0.211 187 Q C -0.285 175.736 176.000 0.034 0.000 0.952 187 Q CA 0.533 56.351 55.803 0.026 0.000 0.957 187 Q CB 0.085 28.834 28.738 0.018 0.000 1.002 187 Q HN 0.550 nan 8.270 nan 0.000 0.502 188 Q N -1.050 118.780 119.800 0.050 0.000 2.337 188 Q HA 0.306 4.647 4.340 0.001 0.000 0.264 188 Q C 0.232 176.296 176.000 0.108 0.000 1.007 188 Q CA -0.409 55.433 55.803 0.066 0.000 0.727 188 Q CB 1.650 30.425 28.738 0.061 0.000 1.256 188 Q HN 0.246 nan 8.270 nan 0.000 0.467 189 G N 2.020 110.870 108.800 0.083 0.000 3.058 189 G HA2 -0.216 3.744 3.960 0.001 0.000 0.228 189 G HA3 -0.216 3.744 3.960 0.001 0.000 0.228 189 G C 0.527 175.487 174.900 0.100 0.000 0.914 189 G CA 0.242 45.390 45.100 0.079 0.000 1.822 189 G HN 0.726 nan 8.290 nan 0.000 0.567 190 F N 0.317 120.268 119.950 0.001 0.000 2.161 190 F HA 0.085 4.613 4.527 0.001 0.000 0.300 190 F C 1.047 176.847 175.800 0.001 0.000 1.089 190 F CA 0.887 58.887 58.000 0.001 0.000 1.282 190 F CB 0.192 39.193 39.000 0.001 0.000 1.010 190 F HN 0.205 nan 8.300 nan 0.000 0.485 191 L N -1.861 119.462 121.223 0.166 0.000 2.301 191 L HA 0.560 4.900 4.340 0.001 0.000 0.264 191 L C -2.476 174.417 176.870 0.039 0.000 1.016 191 L CA -2.400 52.487 54.840 0.078 0.000 0.821 191 L CB -0.289 41.864 42.059 0.157 0.000 1.346 191 L HN -0.353 nan 8.230 nan 0.000 0.429 192 P HA 0.128 nan 4.420 nan 0.000 0.271 192 P C -0.243 177.069 177.300 0.020 0.000 1.233 192 P CA -0.380 62.726 63.100 0.009 0.000 0.789 192 P CB 0.735 32.437 31.700 0.002 0.000 0.951 193 K N 1.290 121.699 120.400 0.015 0.000 2.097 193 K HA -0.128 4.192 4.320 0.001 0.000 0.206 193 K C 1.475 178.085 176.600 0.017 0.000 1.049 193 K CA 1.676 57.973 56.287 0.017 0.000 0.933 193 K CB -0.781 31.726 32.500 0.012 0.000 0.717 193 K HN 0.633 nan 8.250 nan 0.000 0.442 194 D N 0.692 121.101 120.400 0.014 0.000 2.144 194 D HA -0.170 4.471 4.640 0.001 0.000 0.199 194 D C 1.777 178.087 176.300 0.016 0.000 0.984 194 D CA 0.902 54.910 54.000 0.013 0.000 0.834 194 D CB -0.234 40.572 40.800 0.010 0.000 0.955 194 D HN 0.036 nan 8.370 nan 0.000 0.465 195 L N 0.412 121.648 121.223 0.021 0.000 2.249 195 L HA 0.047 4.388 4.340 0.001 0.000 0.207 195 L C 2.591 179.480 176.870 0.032 0.000 1.090 195 L CA 0.795 55.651 54.840 0.026 0.000 0.802 195 L CB -1.011 41.067 42.059 0.032 0.000 0.947 195 L HN 0.089 nan 8.230 nan 0.000 0.453 196 Q N -0.127 119.695 119.800 0.036 0.000 2.084 196 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 196 Q C 2.068 178.084 176.000 0.026 0.000 0.978 196 Q CA 1.944 57.770 55.803 0.038 0.000 0.844 196 Q CB 0.077 28.840 28.738 0.042 0.000 0.898 196 Q HN 0.467 nan 8.270 nan 0.000 0.426 197 A N 1.152 123.985 122.820 0.021 0.000 1.902 197 A HA -0.247 4.073 4.320 0.001 0.000 0.217 197 A C 1.925 179.517 177.584 0.014 0.000 1.181 197 A CA 1.696 53.742 52.037 0.016 0.000 0.623 197 A CB -0.756 18.252 19.000 0.014 0.000 0.818 197 A HN 0.652 nan 8.150 nan 0.000 0.443 198 E N -0.181 120.028 120.200 0.014 0.000 2.085 198 E HA -0.166 4.185 4.350 0.001 0.000 0.194 198 E C 2.094 178.700 176.600 0.011 0.000 0.994 198 E CA 1.150 57.558 56.400 0.012 0.000 0.801 198 E CB -0.254 29.454 29.700 0.013 0.000 0.743 198 E HN 0.556 nan 8.360 nan 0.000 0.453 199 A N 0.895 123.723 122.820 0.014 0.000 1.898 199 A HA -0.113 4.207 4.320 0.001 0.000 0.216 199 A C 2.193 179.781 177.584 0.006 0.000 1.181 199 A CA 0.978 53.021 52.037 0.009 0.000 0.620 199 A CB -0.576 18.432 19.000 0.013 0.000 0.819 199 A HN 0.303 nan 8.150 nan 0.000 0.442 200 L N -0.807 120.421 121.223 0.010 0.000 2.131 200 L HA -0.241 4.100 4.340 0.001 0.000 0.210 200 L C 2.672 179.546 176.870 0.007 0.000 1.092 200 L CA 1.122 55.967 54.840 0.009 0.000 0.759 200 L CB -0.727 41.339 42.059 0.012 0.000 0.903 200 L HN 0.491 nan 8.230 nan 0.000 0.435 201 c N -0.192 118.412 118.600 0.007 0.000 2.453 201 c HA -0.135 4.436 4.570 0.001 0.000 0.277 201 c C 2.804 176.895 174.090 0.003 0.000 1.262 201 c CA 0.485 56.817 56.329 0.005 0.000 1.718 201 c CB -0.531 41.983 42.510 0.006 0.000 2.031 201 c HN 0.425 nan 8.230 nan 0.000 0.480 202 K N 0.312 120.713 120.400 0.001 0.000 2.034 202 K HA -0.224 4.097 4.320 0.001 0.000 0.214 202 K C 1.818 178.415 176.600 -0.005 0.000 1.051 202 K CA 1.474 57.760 56.287 -0.003 0.000 0.931 202 K CB -0.467 32.030 32.500 -0.004 0.000 0.715 202 K HN 0.212 nan 8.250 nan 0.000 0.446 203 L N 1.409 122.629 121.223 -0.004 0.000 2.079 203 L HA -0.217 4.124 4.340 0.001 0.000 0.210 203 L C 1.865 178.735 176.870 -0.001 0.000 1.081 203 L CA 1.908 56.746 54.840 -0.005 0.000 0.752 203 L CB -0.802 41.255 42.059 -0.002 0.000 0.896 203 L HN 0.244 nan 8.230 nan 0.000 0.433 204 D N -1.025 119.377 120.400 0.003 0.000 2.117 204 D HA -0.189 4.451 4.640 0.001 0.000 0.198 204 D C 2.314 178.617 176.300 0.004 0.000 0.982 204 D CA 1.137 55.141 54.000 0.006 0.000 0.828 204 D CB 0.068 40.872 40.800 0.008 0.000 0.967 204 D HN 0.175 nan 8.370 nan 0.000 0.464 205 R N -0.535 119.965 120.500 0.000 0.000 2.120 205 R HA 0.024 4.365 4.340 0.001 0.000 0.234 205 R C 2.425 178.720 176.300 -0.009 0.000 1.123 205 R CA 0.966 57.064 56.100 -0.003 0.000 0.975 205 R CB 0.028 30.325 30.300 -0.005 0.000 0.866 205 R HN 0.192 nan 8.270 nan 0.000 0.446 206 R N -0.339 120.153 120.500 -0.012 0.000 2.075 206 R HA -0.026 4.314 4.340 0.001 0.000 0.226 206 R C 2.225 178.513 176.300 -0.019 0.000 1.114 206 R CA 0.971 57.058 56.100 -0.022 0.000 0.972 206 R CB -0.252 30.033 30.300 -0.025 0.000 0.869 206 R HN 0.015 nan 8.270 nan 0.000 0.437 207 V N 1.901 121.813 119.914 -0.003 0.000 2.324 207 V HA -0.329 3.792 4.120 0.001 0.000 0.250 207 V C 2.091 178.197 176.094 0.019 0.000 1.060 207 V CA 1.882 64.191 62.300 0.014 0.000 1.042 207 V CB -0.451 31.387 31.823 0.026 0.000 0.650 207 V HN 0.322 nan 8.190 nan 0.000 0.450 208 K N 0.043 120.450 120.400 0.011 0.000 2.057 208 K HA -0.119 4.201 4.320 0.001 0.000 0.207 208 K C 2.347 178.947 176.600 -0.000 0.000 1.049 208 K CA 1.423 57.717 56.287 0.013 0.000 0.931 208 K CB -0.432 32.074 32.500 0.009 0.000 0.714 208 K HN 0.494 nan 8.250 nan 0.000 0.440 209 A N 1.082 123.890 122.820 -0.020 0.000 1.877 209 A HA -0.173 4.147 4.320 0.001 0.000 0.216 209 A C 2.259 179.797 177.584 -0.077 0.000 1.186 209 A CA 2.128 54.139 52.037 -0.043 0.000 0.620 209 A CB -1.046 17.924 19.000 -0.051 0.000 0.822 209 A HN 0.254 nan 8.150 nan 0.000 0.443 210 T N 0.434 114.933 114.554 -0.090 0.000 2.652 210 T HA -0.149 4.201 4.350 0.001 0.000 0.267 210 T C 1.821 176.457 174.700 -0.106 0.000 1.039 210 T CA 1.642 63.638 62.100 -0.173 0.000 1.153 210 T CB -0.480 68.326 68.868 -0.105 0.000 0.863 210 T HN 0.406 nan 8.240 nan 0.000 0.428 211 I N 0.871 121.482 120.570 0.069 0.000 2.151 211 I HA -0.223 3.948 4.170 0.001 0.000 0.243 211 I C 2.765 178.953 176.117 0.119 0.000 1.080 211 I CA 1.528 62.932 61.300 0.173 0.000 1.339 211 I CB -0.338 37.734 38.000 0.120 0.000 1.039 211 I HN 0.220 nan 8.210 nan 0.000 0.409 212 E N 0.874 121.098 120.200 0.040 0.000 2.110 212 E HA -0.259 4.092 4.350 0.001 0.000 0.193 212 E C 2.120 178.720 176.600 0.001 0.000 0.988 212 E CA 1.552 57.966 56.400 0.023 0.000 0.804 212 E CB -0.117 29.585 29.700 0.003 0.000 0.745 212 E HN 0.441 nan 8.360 nan 0.000 0.458 213 Q N -1.099 118.656 119.800 -0.075 0.000 2.079 213 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 213 Q C 2.061 178.015 176.000 -0.077 0.000 0.974 213 Q CA 1.495 57.217 55.803 -0.135 0.000 0.840 213 Q CB -0.199 28.369 28.738 -0.282 0.000 0.898 213 Q HN 0.395 nan 8.270 nan 0.000 0.430 214 F N -0.228 119.732 119.950 0.018 0.000 2.146 214 F HA -0.230 4.297 4.527 0.000 0.000 0.298 214 F C 2.373 178.195 175.800 0.036 0.000 1.096 214 F CA 0.329 58.351 58.000 0.038 0.000 1.275 214 F CB -0.034 39.002 39.000 0.060 0.000 1.008 214 F HN 0.120 nan 8.300 nan 0.000 0.480 215 M N 0.403 120.135 119.600 0.220 0.000 2.108 215 M HA -0.231 4.250 4.480 0.001 0.000 0.261 215 M C 1.983 178.339 176.300 0.093 0.000 1.066 215 M CA 1.755 57.133 55.300 0.129 0.000 1.107 215 M CB -1.091 31.565 32.600 0.093 0.000 1.356 215 M HN 0.103 nan 8.290 nan 0.000 0.406 216 K N -0.339 120.105 120.400 0.073 0.000 2.148 216 K HA -0.075 4.246 4.320 0.001 0.000 0.204 216 K C 1.989 178.628 176.600 0.066 0.000 1.050 216 K CA 0.839 57.158 56.287 0.052 0.000 0.942 216 K CB -0.071 32.446 32.500 0.028 0.000 0.724 216 K HN 0.256 nan 8.250 nan 0.000 0.446 217 I N 1.686 122.312 120.570 0.092 0.000 2.127 217 I HA -0.282 3.889 4.170 0.001 0.000 0.241 217 I C 2.364 178.542 176.117 0.101 0.000 1.075 217 I CA 1.473 62.839 61.300 0.110 0.000 1.334 217 I CB -0.946 37.157 38.000 0.172 0.000 1.040 217 I HN 0.177 nan 8.210 nan 0.000 0.405 218 L N 0.319 121.607 121.223 0.108 0.000 2.043 218 L HA -0.244 4.097 4.340 0.001 0.000 0.212 218 L C 2.492 179.397 176.870 0.058 0.000 1.075 218 L CA 1.532 56.419 54.840 0.078 0.000 0.752 218 L CB -0.651 41.451 42.059 0.072 0.000 0.891 218 L HN 0.312 nan 8.230 nan 0.000 0.432 219 E N -0.266 119.968 120.200 0.056 0.000 2.110 219 E HA -0.261 4.090 4.350 0.001 0.000 0.193 219 E C 2.070 178.694 176.600 0.041 0.000 0.988 219 E CA 1.116 57.541 56.400 0.043 0.000 0.804 219 E CB -0.015 29.707 29.700 0.038 0.000 0.745 219 E HN 0.473 nan 8.360 nan 0.000 0.458 220 E N 0.774 121.004 120.200 0.049 0.000 2.047 220 E HA -0.172 4.178 4.350 0.001 0.000 0.191 220 E C 2.062 178.692 176.600 0.049 0.000 0.987 220 E CA 0.809 57.238 56.400 0.049 0.000 0.799 220 E CB 0.004 29.740 29.700 0.060 0.000 0.752 220 E HN 0.196 nan 8.360 nan 0.000 0.449 221 I N 1.565 122.168 120.570 0.055 0.000 2.264 221 I HA -0.271 3.900 4.170 0.001 0.000 0.248 221 I C 1.432 177.573 176.117 0.039 0.000 1.111 221 I CA 1.059 62.389 61.300 0.051 0.000 1.382 221 I CB -0.244 37.788 38.000 0.054 0.000 1.060 221 I HN 0.065 nan 8.210 nan 0.000 0.418 222 D N 0.191 120.612 120.400 0.035 0.000 2.378 222 D HA -0.094 4.547 4.640 0.001 0.000 0.227 222 D C 2.073 178.386 176.300 0.022 0.000 1.012 222 D CA 1.317 55.333 54.000 0.026 0.000 0.905 222 D CB -0.166 40.649 40.800 0.025 0.000 0.895 222 D HN 0.459 nan 8.370 nan 0.000 0.532 223 T N -2.456 112.113 114.554 0.025 0.000 3.065 223 T HA 0.117 4.468 4.350 0.001 0.000 0.252 223 T C 1.104 175.816 174.700 0.019 0.000 1.099 223 T CA -0.228 61.884 62.100 0.020 0.000 1.063 223 T CB 0.110 68.992 68.868 0.022 0.000 0.948 223 T HN 0.001 nan 8.240 nan 0.000 0.506 224 L N 2.143 123.382 121.223 0.026 0.000 2.416 224 L HA 0.340 4.681 4.340 0.001 0.000 0.272 224 L C -0.112 176.766 176.870 0.013 0.000 1.161 224 L CA -0.474 54.382 54.840 0.028 0.000 0.845 224 L CB 0.539 42.623 42.059 0.043 0.000 1.119 224 L HN 0.219 nan 8.230 nan 0.000 0.464 225 I N 5.472 126.042 120.570 0.000 0.000 2.411 225 I HA 0.339 4.510 4.170 0.001 0.000 0.284 225 I C -0.346 175.738 176.117 -0.055 0.000 1.012 225 I CA -0.254 61.029 61.300 -0.028 0.000 1.119 225 I CB 1.570 39.544 38.000 -0.043 0.000 1.261 225 I HN 0.449 nan 8.210 nan 0.000 0.448 226 L N 7.694 128.888 121.223 -0.049 0.000 2.298 226 L HA 0.454 4.795 4.340 0.001 0.000 0.284 226 L C -2.166 174.610 176.870 -0.157 0.000 1.013 226 L CA -1.737 53.061 54.840 -0.069 0.000 0.824 226 L CB 1.422 43.525 42.059 0.073 0.000 1.221 226 L HN 0.253 nan 8.230 nan 0.000 0.418 227 P HA -0.048 nan 4.420 nan 0.000 0.266 227 P C 0.664 177.890 177.300 -0.123 0.000 1.193 227 P CA -0.065 62.831 63.100 -0.340 0.000 0.770 227 P CB 0.800 32.100 31.700 -0.666 0.000 0.836 228 E N 2.058 122.222 120.200 -0.060 0.000 2.160 228 E HA -0.247 4.104 4.350 0.001 0.000 0.195 228 E C 1.157 177.793 176.600 0.059 0.000 0.991 228 E CA 1.716 58.119 56.400 0.005 0.000 0.810 228 E CB -0.159 29.538 29.700 -0.004 0.000 0.742 228 E HN 0.546 nan 8.360 nan 0.000 0.466 229 N N -0.340 118.407 118.700 0.077 0.000 2.289 229 N HA -0.152 4.589 4.740 0.001 0.000 0.184 229 N C 0.820 176.514 175.510 0.307 0.000 1.016 229 N CA 0.663 53.809 53.050 0.159 0.000 0.872 229 N CB -0.534 38.047 38.487 0.156 0.000 0.973 229 N HN 0.068 nan 8.380 nan 0.000 0.433 230 F N 0.824 120.776 119.950 0.003 0.000 2.625 230 F HA 0.172 4.700 4.527 0.001 0.000 0.373 230 F C 2.107 177.909 175.800 0.004 0.000 1.158 230 F CA -0.682 57.320 58.000 0.004 0.000 1.354 230 F CB -0.213 38.790 39.000 0.005 0.000 1.692 230 F HN 0.291 nan 8.300 nan 0.000 0.634 231 K N -0.084 120.404 120.400 0.147 0.000 2.152 231 K HA -0.198 4.122 4.320 0.001 0.000 0.206 231 K C 1.509 178.141 176.600 0.052 0.000 1.048 231 K CA 1.933 58.269 56.287 0.081 0.000 0.933 231 K CB -0.475 32.056 32.500 0.051 0.000 0.721 231 K HN 0.313 nan 8.250 nan 0.000 0.447 232 D N -0.204 120.211 120.400 0.025 0.000 2.123 232 D HA -0.044 4.597 4.640 0.001 0.000 0.200 232 D C 2.192 178.501 176.300 0.015 0.000 0.976 232 D CA 1.436 55.436 54.000 0.001 0.000 0.831 232 D CB -0.024 40.754 40.800 -0.036 0.000 0.974 232 D HN 0.367 nan 8.370 nan 0.000 0.469 233 S N 0.595 116.313 115.700 0.030 0.000 2.370 233 S HA -0.132 4.338 4.470 0.001 0.000 0.226 233 S C 1.933 176.581 174.600 0.081 0.000 1.033 233 S CA 0.951 59.193 58.200 0.070 0.000 1.011 233 S CB 0.034 63.328 63.200 0.157 0.000 0.852 233 S HN 0.241 nan 8.310 nan 0.000 0.457 234 R N 0.121 120.677 120.500 0.092 0.000 2.115 234 R HA 0.070 4.411 4.340 0.001 0.000 0.226 234 R C 2.226 178.551 176.300 0.042 0.000 1.100 234 R CA 0.821 56.962 56.100 0.069 0.000 0.980 234 R CB -0.312 30.030 30.300 0.071 0.000 0.875 234 R HN 0.274 nan 8.270 nan 0.000 0.445 235 L N 1.234 122.478 121.223 0.036 0.000 2.179 235 L HA -0.060 4.281 4.340 0.001 0.000 0.208 235 L C 2.240 179.120 176.870 0.017 0.000 1.096 235 L CA 1.588 56.441 54.840 0.020 0.000 0.779 235 L CB -0.121 41.947 42.059 0.015 0.000 0.922 235 L HN -0.046 nan 8.230 nan 0.000 0.443 236 K N -0.438 119.975 120.400 0.022 0.000 2.155 236 K HA -0.194 4.126 4.320 0.001 0.000 0.203 236 K C 2.366 178.982 176.600 0.027 0.000 1.052 236 K CA 1.004 57.304 56.287 0.022 0.000 0.948 236 K CB -0.057 32.457 32.500 0.022 0.000 0.728 236 K HN 0.258 nan 8.250 nan 0.000 0.448 237 R N 0.813 121.334 120.500 0.035 0.000 2.075 237 R HA -0.159 4.182 4.340 0.001 0.000 0.232 237 R C 2.120 178.434 176.300 0.022 0.000 1.126 237 R CA 1.726 57.847 56.100 0.036 0.000 0.963 237 R CB -0.060 30.266 30.300 0.044 0.000 0.858 237 R HN -0.056 nan 8.270 nan 0.000 0.435 238 K N -0.120 120.289 120.400 0.016 0.000 2.062 238 K HA 0.010 4.331 4.320 0.001 0.000 0.205 238 K C 1.863 178.457 176.600 -0.010 0.000 1.051 238 K CA 1.702 57.990 56.287 0.003 0.000 0.941 238 K CB -0.708 31.794 32.500 0.002 0.000 0.719 238 K HN 0.312 nan 8.250 nan 0.000 0.440 239 G N 0.993 109.789 108.800 -0.008 0.000 2.421 239 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 239 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 239 G C 1.421 176.305 174.900 -0.026 0.000 1.171 239 G CA 0.996 46.084 45.100 -0.021 0.000 0.775 239 G HN 0.305 nan 8.290 nan 0.000 0.543 240 L N 0.715 121.936 121.223 -0.002 0.000 2.012 240 L HA -0.042 4.298 4.340 0.001 0.000 0.210 240 L C 3.042 179.910 176.870 -0.002 0.000 1.073 240 L CA 1.417 56.264 54.840 0.012 0.000 0.748 240 L CB -0.654 41.430 42.059 0.042 0.000 0.891 240 L HN 0.101 nan 8.230 nan 0.000 0.431 241 V N -0.163 119.749 119.914 -0.002 0.000 2.252 241 V HA -0.386 3.735 4.120 0.001 0.000 0.249 241 V C 2.582 178.643 176.094 -0.055 0.000 1.056 241 V CA 2.355 64.647 62.300 -0.013 0.000 1.022 241 V CB -0.694 31.127 31.823 -0.003 0.000 0.641 241 V HN 0.478 nan 8.190 nan 0.000 0.445 242 K N -0.107 120.254 120.400 -0.065 0.000 2.097 242 K HA -0.236 4.085 4.320 0.001 0.000 0.206 242 K C 2.234 178.732 176.600 -0.169 0.000 1.049 242 K CA 1.684 57.911 56.287 -0.098 0.000 0.933 242 K CB -0.224 32.227 32.500 -0.081 0.000 0.717 242 K HN 0.462 nan 8.250 nan 0.000 0.442 243 K N 1.250 121.538 120.400 -0.186 0.000 1.985 243 K HA -0.140 4.181 4.320 0.001 0.000 0.210 243 K C 1.982 178.304 176.600 -0.464 0.000 1.047 243 K CA 1.374 57.458 56.287 -0.339 0.000 0.932 243 K CB -0.143 32.215 32.500 -0.236 0.000 0.716 243 K HN -0.110 nan 8.250 nan 0.000 0.439 244 V N 1.956 121.732 119.914 -0.230 0.000 2.278 244 V HA -0.333 3.788 4.120 0.001 0.000 0.251 244 V C 2.515 178.395 176.094 -0.356 0.000 1.062 244 V CA 2.227 64.363 62.300 -0.272 0.000 1.038 244 V CB -0.661 31.115 31.823 -0.077 0.000 0.646 244 V HN 0.477 nan 8.190 nan 0.000 0.447 245 Q N -0.613 119.054 119.800 -0.222 0.000 2.135 245 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 245 Q C 2.390 178.276 176.000 -0.189 0.000 0.981 245 Q CA 1.781 57.484 55.803 -0.167 0.000 0.856 245 Q CB -0.383 28.290 28.738 -0.108 0.000 0.902 245 Q HN 0.714 nan 8.270 nan 0.000 0.425 246 A N 0.103 122.762 122.820 -0.268 0.000 1.969 246 A HA -0.112 4.209 4.320 0.001 0.000 0.218 246 A C 1.758 179.189 177.584 -0.255 0.000 1.169 246 A CA 0.820 52.694 52.037 -0.271 0.000 0.635 246 A CB -0.701 18.099 19.000 -0.333 0.000 0.810 246 A HN 0.337 nan 8.150 nan 0.000 0.445 247 F N -0.125 119.650 119.950 -0.291 0.000 2.134 247 F HA -0.144 4.383 4.527 0.001 0.000 0.299 247 F C 2.142 177.771 175.800 -0.286 0.000 1.097 247 F CA 0.834 58.620 58.000 -0.356 0.000 1.264 247 F CB -0.293 38.250 39.000 -0.761 0.000 1.001 247 F HN 0.118 nan 8.300 nan 0.000 0.479 248 L N -0.139 120.985 121.223 -0.164 0.000 2.042 248 L HA -0.257 4.084 4.340 0.001 0.000 0.210 248 L C 2.767 179.645 176.870 0.014 0.000 1.076 248 L CA 1.156 55.980 54.840 -0.028 0.000 0.749 248 L CB -0.860 41.175 42.059 -0.039 0.000 0.893 248 L HN 0.139 nan 8.230 nan 0.000 0.432 249 A N -0.305 122.503 122.820 -0.020 0.000 1.933 249 A HA -0.224 4.097 4.320 0.001 0.000 0.218 249 A C 2.142 179.740 177.584 0.022 0.000 1.175 249 A CA 1.648 53.682 52.037 -0.005 0.000 0.628 249 A CB -0.419 18.562 19.000 -0.030 0.000 0.814 249 A HN 0.478 nan 8.150 nan 0.000 0.444 250 E N -0.771 119.456 120.200 0.045 0.000 2.110 250 E HA -0.194 4.156 4.350 0.001 0.000 0.193 250 E C 2.013 178.666 176.600 0.087 0.000 0.988 250 E CA 1.356 57.804 56.400 0.081 0.000 0.804 250 E CB -0.382 29.407 29.700 0.148 0.000 0.745 250 E HN 0.709 nan 8.360 nan 0.000 0.458 251 C N 1.256 120.620 119.300 0.107 0.000 2.435 251 C HA -0.074 4.386 4.460 0.001 0.000 0.279 251 C C 2.087 177.118 174.990 0.069 0.000 1.321 251 C CA 0.301 59.382 59.018 0.105 0.000 1.752 251 C CB -0.645 27.187 27.740 0.152 0.000 1.959 251 C HN 0.409 nan 8.230 nan 0.000 0.500 252 D N 0.584 121.018 120.400 0.056 0.000 2.149 252 D HA -0.072 4.569 4.640 0.001 0.000 0.201 252 D C 2.197 178.516 176.300 0.032 0.000 0.972 252 D CA 1.308 55.332 54.000 0.039 0.000 0.835 252 D CB -0.651 40.167 40.800 0.030 0.000 0.966 252 D HN 0.384 nan 8.370 nan 0.000 0.476 253 T N 0.714 115.287 114.554 0.032 0.000 2.720 253 T HA -0.115 4.236 4.350 0.001 0.000 0.268 253 T C 2.223 176.939 174.700 0.028 0.000 1.037 253 T CA 0.994 63.111 62.100 0.027 0.000 1.144 253 T CB -0.279 68.605 68.868 0.027 0.000 0.864 253 T HN -0.015 nan 8.240 nan 0.000 0.444 254 V N 2.275 122.210 119.914 0.035 0.000 2.244 254 V HA -0.197 3.924 4.120 0.001 0.000 0.244 254 V C 2.595 178.705 176.094 0.026 0.000 1.042 254 V CA 2.206 64.524 62.300 0.031 0.000 1.006 254 V CB -0.822 31.023 31.823 0.036 0.000 0.641 254 V HN 0.712 nan 8.190 nan 0.000 0.446 255 E N 0.548 120.765 120.200 0.028 0.000 2.208 255 E HA -0.193 4.157 4.350 0.001 0.000 0.193 255 E C 1.079 177.691 176.600 0.020 0.000 0.988 255 E CA 0.536 56.950 56.400 0.024 0.000 0.828 255 E CB -0.174 29.542 29.700 0.027 0.000 0.763 255 E HN 0.593 nan 8.360 nan 0.000 0.478 256 Q N 0.707 120.519 119.800 0.020 0.000 2.681 256 Q HA 0.332 4.672 4.340 0.001 0.000 0.222 256 Q C -0.816 175.194 176.000 0.016 0.000 1.258 256 Q CA 0.086 55.899 55.803 0.017 0.000 1.014 256 Q CB 0.613 29.361 28.738 0.016 0.000 1.384 256 Q HN 0.399 nan 8.270 nan 0.000 0.570 257 N N 0.371 119.080 118.700 0.015 0.000 2.459 257 N HA -0.023 4.718 4.740 0.001 0.000 0.334 257 N C -0.752 174.766 175.510 0.014 0.000 1.428 257 N CA 0.176 53.235 53.050 0.014 0.000 2.732 257 N CB 0.256 38.752 38.487 0.015 0.000 1.877 257 N HN 0.445 nan 8.380 nan 0.000 1.133 258 I N -2.905 117.673 120.570 0.014 0.000 3.174 258 I HA 0.520 4.691 4.170 0.001 0.000 0.313 258 I C 0.503 176.627 176.117 0.012 0.000 1.155 258 I CA -0.958 60.350 61.300 0.013 0.000 0.977 258 I CB 1.877 39.885 38.000 0.013 0.000 1.248 258 I HN 0.076 nan 8.210 nan 0.000 0.453 259 c N 2.241 120.848 118.600 0.011 0.000 3.139 259 c HA -0.183 4.388 4.570 0.001 0.000 0.246 259 c C 0.630 174.726 174.090 0.010 0.000 1.420 259 c CA 1.038 57.373 56.329 0.010 0.000 2.166 259 c CB -2.603 39.913 42.510 0.009 0.000 1.420 259 c HN 0.907 nan 8.230 nan 0.000 0.484 260 Q N 0.000 119.806 119.800 0.010 0.000 2.315 260 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 260 Q CA 0.000 55.809 55.803 0.009 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