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 3fzl_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 3.960 3.960 0.000 0.000 0.244 150 G C 0.000 174.889 174.900 -0.018 0.000 0.946 150 G CA 0.000 45.102 45.100 0.003 0.000 0.502 151 N N 1.473 120.150 118.700 -0.038 0.000 2.440 151 N HA 0.397 5.137 4.740 0.000 0.000 0.265 151 N C 0.586 176.048 175.510 -0.081 0.000 1.239 151 N CA 0.394 53.398 53.050 -0.078 0.000 0.909 151 N CB 1.037 39.482 38.487 -0.069 0.000 1.066 151 N HN 0.542 nan 8.380 nan 0.000 0.474 152 S N 1.850 117.469 115.700 -0.134 0.000 2.549 152 S HA 0.472 4.942 4.470 0.000 0.000 0.297 152 S C -1.782 172.751 174.600 -0.110 0.000 1.115 152 S CA -1.463 56.680 58.200 -0.094 0.000 1.059 152 S CB 2.139 65.303 63.200 -0.061 0.000 1.046 152 S HN 0.201 nan 8.310 nan 0.000 0.506 153 P HA -0.194 nan 4.420 nan 0.000 0.217 153 P C 1.165 178.438 177.300 -0.044 0.000 1.162 153 P CA 1.504 64.581 63.100 -0.038 0.000 0.901 153 P CB -0.079 31.615 31.700 -0.009 0.000 0.793 154 Q N -0.682 119.110 119.800 -0.013 0.000 2.297 154 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 154 Q C 2.028 178.003 176.000 -0.043 0.000 0.981 154 Q CA 1.214 57.042 55.803 0.043 0.000 0.876 154 Q CB -0.730 28.119 28.738 0.185 0.000 0.921 154 Q HN 0.474 nan 8.270 nan 0.000 0.446 155 E N 0.187 120.166 120.200 -0.369 0.000 2.435 155 E HA -0.135 4.215 4.350 0.000 0.000 0.195 155 E C 1.012 177.475 176.600 -0.228 0.000 1.029 155 E CA 0.226 56.272 56.400 -0.590 0.000 0.865 155 E CB 0.323 29.356 29.700 -1.111 0.000 0.833 155 E HN 0.286 nan 8.360 nan 0.000 0.510 156 E N 0.080 120.197 120.200 -0.138 0.000 2.112 156 E HA -0.102 4.248 4.350 0.000 0.000 0.190 156 E C 2.198 178.784 176.600 -0.022 0.000 0.979 156 E CA 0.554 56.912 56.400 -0.069 0.000 0.814 156 E CB -0.080 29.589 29.700 -0.052 0.000 0.762 156 E HN 0.165 nan 8.360 nan 0.000 0.460 157 V N 2.306 122.218 119.914 -0.004 0.000 2.380 157 V HA -0.244 3.877 4.120 0.000 0.000 0.251 157 V C 2.160 178.280 176.094 0.044 0.000 1.063 157 V CA 1.869 64.186 62.300 0.030 0.000 1.055 157 V CB -0.376 31.478 31.823 0.051 0.000 0.657 157 V HN 0.211 nan 8.190 nan 0.000 0.455 158 E N -0.225 120.006 120.200 0.051 0.000 2.102 158 E HA 0.029 4.379 4.350 0.000 0.000 0.190 158 E C 2.218 178.848 176.600 0.051 0.000 0.971 158 E CA 0.590 57.036 56.400 0.076 0.000 0.821 158 E CB -0.206 29.583 29.700 0.148 0.000 0.777 158 E HN 0.502 nan 8.360 nan 0.000 0.460 159 L N 1.065 122.300 121.223 0.021 0.000 2.191 159 L HA -0.117 4.223 4.340 0.000 0.000 0.212 159 L C 2.610 179.497 176.870 0.028 0.000 1.103 159 L CA 1.012 55.861 54.840 0.015 0.000 0.769 159 L CB -0.293 41.758 42.059 -0.014 0.000 0.908 159 L HN 0.036 nan 8.230 nan 0.000 0.438 160 K N 0.413 120.830 120.400 0.029 0.000 2.062 160 K HA -0.154 4.167 4.320 0.000 0.000 0.205 160 K C 2.151 178.792 176.600 0.069 0.000 1.051 160 K CA 1.158 57.470 56.287 0.042 0.000 0.941 160 K CB 0.120 32.640 32.500 0.034 0.000 0.719 160 K HN 0.206 nan 8.250 nan 0.000 0.440 161 K N 0.619 121.056 120.400 0.062 0.000 2.032 161 K HA -0.118 4.202 4.320 0.000 0.000 0.209 161 K C 2.128 178.765 176.600 0.062 0.000 1.048 161 K CA 1.257 57.580 56.287 0.060 0.000 0.927 161 K CB -0.090 32.435 32.500 0.042 0.000 0.712 161 K HN 0.115 nan 8.250 nan 0.000 0.441 162 L N 0.852 122.109 121.223 0.058 0.000 2.093 162 L HA -0.177 4.164 4.340 0.000 0.000 0.208 162 L C 2.258 179.172 176.870 0.073 0.000 1.085 162 L CA 1.247 56.121 54.840 0.056 0.000 0.755 162 L CB -0.239 41.850 42.059 0.051 0.000 0.904 162 L HN 0.143 nan 8.230 nan 0.000 0.435 163 K N -1.013 119.433 120.400 0.077 0.000 2.097 163 K HA -0.212 4.108 4.320 0.000 0.000 0.205 163 K C 2.027 178.707 176.600 0.133 0.000 1.050 163 K CA 1.247 57.584 56.287 0.083 0.000 0.938 163 K CB -0.241 32.293 32.500 0.056 0.000 0.718 163 K HN 0.427 nan 8.250 nan 0.000 0.442 164 H N 0.730 119.814 119.070 0.024 0.000 2.353 164 H HA -0.044 4.512 4.556 0.001 0.000 0.300 164 H C 2.066 177.412 175.328 0.029 0.000 1.090 164 H CA 0.967 57.028 56.048 0.022 0.000 1.327 164 H CB 0.149 29.921 29.762 0.017 0.000 1.383 164 H HN 0.049 nan 8.280 nan 0.000 0.508 165 L N 0.571 121.863 121.223 0.116 0.000 2.079 165 L HA -0.181 4.159 4.340 0.000 0.000 0.210 165 L C 2.489 179.422 176.870 0.105 0.000 1.081 165 L CA 1.385 56.251 54.840 0.043 0.000 0.752 165 L CB -0.306 41.763 42.059 0.017 0.000 0.896 165 L HN 0.431 nan 8.230 nan 0.000 0.433 166 E N 0.029 120.299 120.200 0.116 0.000 2.077 166 E HA -0.258 4.092 4.350 0.000 0.000 0.193 166 E C 2.196 178.871 176.600 0.125 0.000 0.989 166 E CA 1.342 57.813 56.400 0.119 0.000 0.800 166 E CB 0.098 29.855 29.700 0.095 0.000 0.746 166 E HN 0.299 nan 8.360 nan 0.000 0.452 167 K N -0.048 120.433 120.400 0.136 0.000 2.057 167 K HA -0.077 4.243 4.320 0.000 0.000 0.207 167 K C 2.230 178.900 176.600 0.117 0.000 1.049 167 K CA 1.408 57.763 56.287 0.113 0.000 0.931 167 K CB 0.024 32.570 32.500 0.077 0.000 0.714 167 K HN -0.054 nan 8.250 nan 0.000 0.440 168 S N 0.259 116.058 115.700 0.164 0.000 2.368 168 S HA -0.126 4.344 4.470 0.000 0.000 0.225 168 S C 2.022 176.653 174.600 0.052 0.000 1.030 168 S CA 1.196 59.453 58.200 0.094 0.000 0.999 168 S CB -0.282 62.956 63.200 0.062 0.000 0.844 168 S HN 0.028 nan 8.310 nan 0.000 0.459 169 V N 2.118 122.098 119.914 0.110 0.000 2.324 169 V HA -0.253 3.868 4.120 0.000 0.000 0.250 169 V C 2.348 178.516 176.094 0.123 0.000 1.060 169 V CA 1.934 64.345 62.300 0.185 0.000 1.042 169 V CB -0.742 31.233 31.823 0.254 0.000 0.650 169 V HN 0.519 nan 8.190 nan 0.000 0.450 170 E N -0.445 119.809 120.200 0.090 0.000 2.072 170 E HA -0.201 4.149 4.350 0.000 0.000 0.191 170 E C 2.324 178.907 176.600 -0.028 0.000 0.985 170 E CA 1.051 57.477 56.400 0.042 0.000 0.801 170 E CB -0.188 29.548 29.700 0.060 0.000 0.750 170 E HN 0.519 nan 8.360 nan 0.000 0.452 171 K N 0.702 121.084 120.400 -0.029 0.000 2.000 171 K HA -0.205 4.115 4.320 0.000 0.000 0.218 171 K C 2.222 178.735 176.600 -0.145 0.000 1.053 171 K CA 1.684 57.930 56.287 -0.068 0.000 0.946 171 K CB -0.426 32.044 32.500 -0.049 0.000 0.723 171 K HN 0.144 nan 8.250 nan 0.000 0.446 172 I N 0.840 121.275 120.570 -0.224 0.000 2.264 172 I HA -0.294 3.876 4.170 0.000 0.000 0.248 172 I C 2.501 178.369 176.117 -0.415 0.000 1.111 172 I CA 1.323 62.346 61.300 -0.461 0.000 1.382 172 I CB -0.432 37.002 38.000 -0.944 0.000 1.060 172 I HN 0.172 nan 8.210 nan 0.000 0.418 173 A N 0.510 123.154 122.820 -0.293 0.000 1.897 173 A HA -0.173 4.147 4.320 0.000 0.000 0.215 173 A C 1.996 179.449 177.584 -0.219 0.000 1.181 173 A CA 1.622 53.414 52.037 -0.408 0.000 0.620 173 A CB -0.500 18.017 19.000 -0.805 0.000 0.821 173 A HN 0.323 nan 8.150 nan 0.000 0.443 174 D N -0.541 119.779 120.400 -0.134 0.000 2.158 174 D HA -0.219 4.421 4.640 0.000 0.000 0.197 174 D C 2.017 178.272 176.300 -0.076 0.000 0.995 174 D CA 1.720 55.676 54.000 -0.073 0.000 0.846 174 D CB -0.364 40.405 40.800 -0.052 0.000 0.941 174 D HN 0.743 nan 8.370 nan 0.000 0.456 175 Q N 0.092 119.826 119.800 -0.110 0.000 2.119 175 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 175 Q C 2.207 178.156 176.000 -0.085 0.000 0.972 175 Q CA 0.659 56.398 55.803 -0.105 0.000 0.847 175 Q CB -0.100 28.549 28.738 -0.148 0.000 0.903 175 Q HN 0.205 nan 8.270 nan 0.000 0.433 176 L N 1.038 122.205 121.223 -0.092 0.000 2.131 176 L HA -0.117 4.224 4.340 0.000 0.000 0.210 176 L C 1.935 178.806 176.870 0.001 0.000 1.092 176 L CA 1.770 56.599 54.840 -0.018 0.000 0.759 176 L CB -0.391 41.696 42.059 0.046 0.000 0.903 176 L HN 0.150 nan 8.230 nan 0.000 0.435 177 E N -0.071 120.119 120.200 -0.017 0.000 2.072 177 E HA -0.150 4.201 4.350 0.000 0.000 0.190 177 E C 2.103 178.703 176.600 0.000 0.000 0.982 177 E CA 0.815 57.218 56.400 0.006 0.000 0.803 177 E CB -0.104 29.602 29.700 0.009 0.000 0.755 177 E HN 0.528 nan 8.360 nan 0.000 0.453 178 E N 0.415 120.606 120.200 -0.015 0.000 2.097 178 E HA -0.181 4.169 4.350 0.000 0.000 0.196 178 E C 2.068 178.662 176.600 -0.011 0.000 1.000 178 E CA 0.617 57.007 56.400 -0.017 0.000 0.804 178 E CB -0.155 29.528 29.700 -0.028 0.000 0.740 178 E HN 0.149 nan 8.360 nan 0.000 0.454 179 L N 1.566 122.784 121.223 -0.008 0.000 2.027 179 L HA -0.125 4.215 4.340 0.000 0.000 0.206 179 L C 1.956 178.831 176.870 0.008 0.000 1.074 179 L CA 1.387 56.226 54.840 -0.001 0.000 0.745 179 L CB -1.266 40.794 42.059 0.002 0.000 0.898 179 L HN 0.075 nan 8.230 nan 0.000 0.433 180 N N -0.108 118.603 118.700 0.017 0.000 2.223 180 N HA -0.173 4.567 4.740 0.000 0.000 0.185 180 N C 1.769 177.288 175.510 0.016 0.000 1.016 180 N CA 1.018 54.082 53.050 0.023 0.000 0.863 180 N CB 0.000 38.508 38.487 0.034 0.000 0.983 180 N HN 0.367 nan 8.380 nan 0.000 0.429 181 K N 0.538 120.944 120.400 0.010 0.000 2.116 181 K HA 0.011 4.331 4.320 0.000 0.000 0.203 181 K C 1.768 178.367 176.600 -0.002 0.000 1.052 181 K CA 0.774 57.064 56.287 0.004 0.000 0.952 181 K CB 0.098 32.598 32.500 0.001 0.000 0.729 181 K HN 0.284 nan 8.250 nan 0.000 0.446 182 E N 0.812 121.009 120.200 -0.006 0.000 2.072 182 E HA -0.163 4.187 4.350 0.000 0.000 0.190 182 E C 1.955 178.554 176.600 -0.002 0.000 0.982 182 E CA 0.549 56.942 56.400 -0.011 0.000 0.803 182 E CB -0.047 29.643 29.700 -0.015 0.000 0.755 182 E HN 0.075 nan 8.360 nan 0.000 0.453 183 L N 1.157 122.382 121.223 0.004 0.000 1.978 183 L HA -0.250 4.090 4.340 0.000 0.000 0.218 183 L C 2.261 179.139 176.870 0.014 0.000 1.075 183 L CA 2.082 56.928 54.840 0.011 0.000 0.767 183 L CB -0.784 41.284 42.059 0.015 0.000 0.890 183 L HN 0.072 nan 8.230 nan 0.000 0.434 184 T N -0.839 113.723 114.554 0.014 0.000 2.996 184 T HA -0.076 4.274 4.350 0.000 0.000 0.271 184 T C 1.400 176.110 174.700 0.017 0.000 1.126 184 T CA 1.024 63.133 62.100 0.016 0.000 1.103 184 T CB -0.566 68.312 68.868 0.015 0.000 0.870 184 T HN 0.670 nan 8.240 nan 0.000 0.528 185 G N 0.353 109.160 108.800 0.012 0.000 2.727 185 G HA2 0.147 4.107 3.960 0.000 0.000 0.203 185 G HA3 0.147 4.107 3.960 0.000 0.000 0.203 185 G C 1.405 176.319 174.900 0.023 0.000 1.117 185 G CA -0.241 44.865 45.100 0.011 0.000 0.817 185 G HN 0.444 nan 8.290 nan 0.000 0.553 186 I N 0.707 121.287 120.570 0.017 0.000 2.226 186 I HA -0.185 3.985 4.170 0.000 0.000 0.245 186 I C 2.730 178.874 176.117 0.045 0.000 1.100 186 I CA 1.085 62.403 61.300 0.031 0.000 1.374 186 I CB -0.014 37.997 38.000 0.019 0.000 1.057 186 I HN 0.161 nan 8.210 nan 0.000 0.413 187 Q N -0.069 119.752 119.800 0.035 0.000 2.541 187 Q HA -0.196 4.144 4.340 0.000 0.000 0.215 187 Q C 1.908 177.932 176.000 0.041 0.000 0.977 187 Q CA 0.533 56.357 55.803 0.034 0.000 0.934 187 Q CB -0.003 28.751 28.738 0.026 0.000 0.988 187 Q HN 0.512 nan 8.270 nan 0.000 0.521 188 Q N -0.591 119.241 119.800 0.052 0.000 2.311 188 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 188 Q C 0.485 176.532 176.000 0.078 0.000 0.954 188 Q CA 0.643 56.484 55.803 0.063 0.000 0.885 188 Q CB 0.333 29.117 28.738 0.077 0.000 0.963 188 Q HN 0.505 nan 8.270 nan 0.000 0.471 189 G N 0.362 109.217 108.800 0.091 0.000 2.248 189 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 189 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 189 G C 0.030 174.995 174.900 0.109 0.000 1.085 189 G CA 0.078 45.227 45.100 0.082 0.000 0.845 189 G HN 0.480 nan 8.290 nan 0.000 0.494 190 F N -0.297 119.654 119.950 0.002 0.000 2.494 190 F HA 0.316 4.843 4.527 0.000 0.000 0.298 190 F C 1.135 176.936 175.800 0.001 0.000 1.106 190 F CA 1.304 59.305 58.000 0.002 0.000 1.452 190 F CB 0.126 39.127 39.000 0.002 0.000 1.085 190 F HN 0.275 nan 8.300 nan 0.000 0.569 191 L N -1.083 120.212 121.223 0.120 0.000 2.359 191 L HA 0.479 4.819 4.340 0.000 0.000 0.256 191 L C -2.335 174.555 176.870 0.032 0.000 1.026 191 L CA -2.312 52.575 54.840 0.079 0.000 0.828 191 L CB 0.668 42.800 42.059 0.122 0.000 1.406 191 L HN -0.381 nan 8.230 nan 0.000 0.413 192 P HA 0.193 nan 4.420 nan 0.000 0.272 192 P C -0.304 177.006 177.300 0.018 0.000 1.240 192 P CA -0.475 62.631 63.100 0.010 0.000 0.791 192 P CB 0.897 32.600 31.700 0.005 0.000 0.978 193 K N 1.013 121.420 120.400 0.012 0.000 2.097 193 K HA -0.119 4.201 4.320 0.000 0.000 0.206 193 K C 1.524 178.133 176.600 0.015 0.000 1.049 193 K CA 1.682 57.977 56.287 0.014 0.000 0.933 193 K CB -1.018 31.488 32.500 0.010 0.000 0.717 193 K HN 0.611 nan 8.250 nan 0.000 0.442 194 D N 1.054 121.461 120.400 0.013 0.000 2.103 194 D HA -0.198 4.442 4.640 0.000 0.000 0.190 194 D C 1.786 178.096 176.300 0.016 0.000 0.997 194 D CA 1.136 55.143 54.000 0.012 0.000 0.833 194 D CB -0.556 40.251 40.800 0.010 0.000 0.961 194 D HN 0.004 nan 8.370 nan 0.000 0.447 195 L N 0.547 121.782 121.223 0.020 0.000 2.109 195 L HA -0.043 4.297 4.340 0.000 0.000 0.207 195 L C 2.687 179.575 176.870 0.029 0.000 1.086 195 L CA 1.091 55.946 54.840 0.025 0.000 0.760 195 L CB -1.546 40.532 42.059 0.032 0.000 0.910 195 L HN 0.197 nan 8.230 nan 0.000 0.437 196 Q N -0.358 119.461 119.800 0.033 0.000 2.084 196 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 196 Q C 2.155 178.170 176.000 0.025 0.000 0.978 196 Q CA 1.912 57.736 55.803 0.035 0.000 0.844 196 Q CB 0.121 28.881 28.738 0.037 0.000 0.898 196 Q HN 0.482 nan 8.270 nan 0.000 0.426 197 A N 1.057 123.889 122.820 0.020 0.000 1.877 197 A HA -0.208 4.113 4.320 0.000 0.000 0.216 197 A C 1.833 179.426 177.584 0.014 0.000 1.186 197 A CA 1.505 53.552 52.037 0.016 0.000 0.620 197 A CB -0.611 18.397 19.000 0.014 0.000 0.822 197 A HN 0.496 nan 8.150 nan 0.000 0.443 198 E N -0.349 119.860 120.200 0.014 0.000 2.114 198 E HA -0.259 4.091 4.350 0.000 0.000 0.199 198 E C 2.280 178.887 176.600 0.011 0.000 1.008 198 E CA 1.263 57.670 56.400 0.012 0.000 0.810 198 E CB -0.309 29.398 29.700 0.012 0.000 0.739 198 E HN 0.628 nan 8.360 nan 0.000 0.456 199 A N 0.806 123.635 122.820 0.014 0.000 1.930 199 A HA -0.126 4.194 4.320 0.000 0.000 0.217 199 A C 2.173 179.762 177.584 0.009 0.000 1.175 199 A CA 0.923 52.967 52.037 0.011 0.000 0.627 199 A CB -0.457 18.552 19.000 0.015 0.000 0.815 199 A HN 0.132 nan 8.150 nan 0.000 0.443 200 L N -1.049 120.181 121.223 0.012 0.000 2.156 200 L HA -0.185 4.155 4.340 0.000 0.000 0.208 200 L C 2.559 179.435 176.870 0.009 0.000 1.095 200 L CA 0.823 55.670 54.840 0.011 0.000 0.770 200 L CB -0.496 41.572 42.059 0.014 0.000 0.914 200 L HN 0.475 nan 8.230 nan 0.000 0.439 201 c N -0.200 118.405 118.600 0.009 0.000 2.476 201 c HA -0.121 4.449 4.570 0.000 0.000 0.278 201 c C 2.767 176.860 174.090 0.004 0.000 1.274 201 c CA 0.491 56.825 56.329 0.007 0.000 1.713 201 c CB -0.546 41.968 42.510 0.007 0.000 2.039 201 c HN 0.429 nan 8.230 nan 0.000 0.484 202 K N 0.660 121.062 120.400 0.003 0.000 2.044 202 K HA -0.203 4.117 4.320 0.000 0.000 0.210 202 K C 1.832 178.430 176.600 -0.003 0.000 1.049 202 K CA 1.334 57.620 56.287 -0.001 0.000 0.927 202 K CB -0.491 32.007 32.500 -0.003 0.000 0.713 202 K HN 0.321 nan 8.250 nan 0.000 0.443 203 L N 1.488 122.711 121.223 -0.001 0.000 2.013 203 L HA -0.277 4.063 4.340 0.000 0.000 0.212 203 L C 1.962 178.834 176.870 0.003 0.000 1.073 203 L CA 2.076 56.915 54.840 -0.001 0.000 0.753 203 L CB -0.463 41.598 42.059 0.003 0.000 0.890 203 L HN 0.245 nan 8.230 nan 0.000 0.432 204 D N -1.133 119.271 120.400 0.006 0.000 2.149 204 D HA -0.265 4.375 4.640 0.000 0.000 0.198 204 D C 2.315 178.619 176.300 0.007 0.000 0.990 204 D CA 1.356 55.361 54.000 0.009 0.000 0.839 204 D CB -0.040 40.766 40.800 0.010 0.000 0.948 204 D HN 0.216 nan 8.370 nan 0.000 0.460 205 R N -0.698 119.803 120.500 0.002 0.000 2.148 205 R HA 0.039 4.379 4.340 0.000 0.000 0.227 205 R C 2.345 178.641 176.300 -0.007 0.000 1.103 205 R CA 0.800 56.899 56.100 -0.001 0.000 0.983 205 R CB 0.035 30.332 30.300 -0.004 0.000 0.874 205 R HN 0.102 nan 8.270 nan 0.000 0.451 206 R N -0.182 120.313 120.500 -0.009 0.000 2.100 206 R HA -0.065 4.275 4.340 0.000 0.000 0.220 206 R C 2.119 178.409 176.300 -0.017 0.000 1.091 206 R CA 1.155 57.244 56.100 -0.019 0.000 0.986 206 R CB 0.090 30.378 30.300 -0.021 0.000 0.888 206 R HN 0.149 nan 8.270 nan 0.000 0.444 207 V N -0.871 119.043 119.914 0.000 0.000 2.490 207 V HA -0.190 3.930 4.120 0.000 0.000 0.250 207 V C 1.847 177.954 176.094 0.022 0.000 1.061 207 V CA 1.675 63.986 62.300 0.018 0.000 1.064 207 V CB -0.564 31.280 31.823 0.034 0.000 0.670 207 V HN 0.167 nan 8.190 nan 0.000 0.461 208 K N 0.930 121.338 120.400 0.013 0.000 2.147 208 K HA 0.041 4.361 4.320 0.000 0.000 0.205 208 K C 2.305 178.907 176.600 0.003 0.000 1.049 208 K CA 1.566 57.861 56.287 0.015 0.000 0.936 208 K CB -0.451 32.055 32.500 0.010 0.000 0.722 208 K HN 0.596 nan 8.250 nan 0.000 0.446 209 A N 0.081 122.890 122.820 -0.018 0.000 1.935 209 A HA -0.062 4.258 4.320 0.000 0.000 0.214 209 A C 2.090 179.628 177.584 -0.078 0.000 1.178 209 A CA 1.453 53.465 52.037 -0.041 0.000 0.640 209 A CB -0.600 18.373 19.000 -0.046 0.000 0.825 209 A HN 0.197 nan 8.150 nan 0.000 0.447 210 T N 0.740 115.242 114.554 -0.087 0.000 2.652 210 T HA -0.144 4.206 4.350 0.000 0.000 0.267 210 T C 1.802 176.436 174.700 -0.111 0.000 1.039 210 T CA 1.667 63.661 62.100 -0.177 0.000 1.153 210 T CB -0.444 68.359 68.868 -0.109 0.000 0.863 210 T HN 0.410 nan 8.240 nan 0.000 0.428 211 I N 0.813 121.421 120.570 0.063 0.000 2.127 211 I HA -0.198 3.972 4.170 0.000 0.000 0.241 211 I C 2.795 178.978 176.117 0.111 0.000 1.075 211 I CA 1.417 62.817 61.300 0.166 0.000 1.334 211 I CB -0.394 37.675 38.000 0.115 0.000 1.040 211 I HN 0.195 nan 8.210 nan 0.000 0.405 212 E N 1.079 121.300 120.200 0.036 0.000 2.085 212 E HA -0.268 4.082 4.350 0.000 0.000 0.194 212 E C 2.125 178.725 176.600 -0.000 0.000 0.994 212 E CA 1.679 58.090 56.400 0.018 0.000 0.801 212 E CB -0.156 29.542 29.700 -0.003 0.000 0.743 212 E HN 0.449 nan 8.360 nan 0.000 0.453 213 Q N -1.361 118.396 119.800 -0.071 0.000 2.167 213 Q HA -0.062 4.279 4.340 0.000 0.000 0.202 213 Q C 2.079 178.024 176.000 -0.092 0.000 0.970 213 Q CA 1.212 56.935 55.803 -0.133 0.000 0.855 213 Q CB -0.159 28.422 28.738 -0.262 0.000 0.911 213 Q HN 0.376 nan 8.270 nan 0.000 0.438 214 F N -0.342 119.608 119.950 0.001 0.000 2.186 214 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 214 F C 2.246 178.059 175.800 0.022 0.000 1.090 214 F CA 0.324 58.337 58.000 0.021 0.000 1.307 214 F CB 0.061 39.087 39.000 0.045 0.000 1.019 214 F HN 0.125 nan 8.300 nan 0.000 0.489 215 M N 0.060 119.775 119.600 0.192 0.000 2.254 215 M HA -0.150 4.330 4.480 0.000 0.000 0.265 215 M C 1.908 178.250 176.300 0.069 0.000 1.066 215 M CA 1.576 56.943 55.300 0.112 0.000 1.123 215 M CB -0.894 31.755 32.600 0.082 0.000 1.388 215 M HN 0.098 nan 8.290 nan 0.000 0.425 216 K N 0.021 120.450 120.400 0.048 0.000 2.097 216 K HA -0.049 4.271 4.320 0.000 0.000 0.205 216 K C 1.939 178.555 176.600 0.027 0.000 1.050 216 K CA 0.818 57.120 56.287 0.023 0.000 0.938 216 K CB 0.017 32.517 32.500 0.000 0.000 0.718 216 K HN 0.198 nan 8.250 nan 0.000 0.442 217 I N 1.596 122.195 120.570 0.049 0.000 2.163 217 I HA -0.280 3.891 4.170 0.000 0.000 0.243 217 I C 2.297 178.451 176.117 0.061 0.000 1.085 217 I CA 1.535 62.870 61.300 0.058 0.000 1.347 217 I CB -0.978 37.094 38.000 0.120 0.000 1.044 217 I HN 0.193 nan 8.210 nan 0.000 0.408 218 L N 0.323 121.594 121.223 0.080 0.000 2.042 218 L HA -0.220 4.120 4.340 0.000 0.000 0.210 218 L C 2.428 179.320 176.870 0.036 0.000 1.076 218 L CA 1.466 56.341 54.840 0.058 0.000 0.749 218 L CB -0.578 41.518 42.059 0.062 0.000 0.893 218 L HN 0.285 nan 8.230 nan 0.000 0.432 219 E N -0.538 119.681 120.200 0.032 0.000 2.268 219 E HA -0.234 4.116 4.350 0.000 0.000 0.195 219 E C 1.941 178.548 176.600 0.012 0.000 0.995 219 E CA 0.735 57.147 56.400 0.019 0.000 0.836 219 E CB 0.116 29.826 29.700 0.016 0.000 0.763 219 E HN 0.455 nan 8.360 nan 0.000 0.491 220 E N 0.386 120.592 120.200 0.010 0.000 2.216 220 E HA -0.048 4.302 4.350 0.000 0.000 0.192 220 E C 1.922 178.525 176.600 0.005 0.000 0.973 220 E CA 0.096 56.496 56.400 -0.000 0.000 0.851 220 E CB 0.218 29.909 29.700 -0.016 0.000 0.804 220 E HN 0.188 nan 8.360 nan 0.000 0.477 221 I N 1.753 122.332 120.570 0.015 0.000 2.208 221 I HA -0.250 3.920 4.170 0.000 0.000 0.245 221 I C 1.252 177.379 176.117 0.016 0.000 1.097 221 I CA 1.073 62.384 61.300 0.019 0.000 1.363 221 I CB -0.153 37.864 38.000 0.028 0.000 1.051 221 I HN 0.007 nan 8.210 nan 0.000 0.413 222 D N 0.235 120.643 120.400 0.014 0.000 2.390 222 D HA -0.096 4.544 4.640 0.000 0.000 0.235 222 D C 1.922 178.226 176.300 0.006 0.000 1.040 222 D CA 1.175 55.181 54.000 0.010 0.000 0.923 222 D CB -0.184 40.622 40.800 0.010 0.000 0.886 222 D HN 0.468 nan 8.370 nan 0.000 0.532 223 T N -3.058 111.500 114.554 0.006 0.000 3.014 223 T HA 0.164 4.514 4.350 0.000 0.000 0.250 223 T C 1.005 175.708 174.700 0.005 0.000 1.060 223 T CA -0.305 61.797 62.100 0.004 0.000 1.040 223 T CB 0.149 69.019 68.868 0.003 0.000 0.971 223 T HN -0.025 nan 8.240 nan 0.000 0.497 224 L N 2.214 123.443 121.223 0.010 0.000 2.426 224 L HA 0.367 4.707 4.340 0.000 0.000 0.271 224 L C -0.294 176.578 176.870 0.003 0.000 1.169 224 L CA -0.693 54.155 54.840 0.015 0.000 0.836 224 L CB 0.454 42.531 42.059 0.028 0.000 1.112 224 L HN 0.163 nan 8.230 nan 0.000 0.465 225 I N 4.932 125.497 120.570 -0.008 0.000 2.410 225 I HA 0.379 4.549 4.170 0.000 0.000 0.286 225 I C -0.289 175.790 176.117 -0.063 0.000 1.009 225 I CA -0.398 60.881 61.300 -0.035 0.000 1.111 225 I CB 1.496 39.467 38.000 -0.049 0.000 1.262 225 I HN 0.448 nan 8.210 nan 0.000 0.443 226 L N 7.917 129.102 121.223 -0.065 0.000 2.298 226 L HA 0.470 4.810 4.340 0.000 0.000 0.284 226 L C -2.098 174.655 176.870 -0.195 0.000 1.013 226 L CA -1.583 53.196 54.840 -0.100 0.000 0.824 226 L CB 1.542 43.629 42.059 0.047 0.000 1.221 226 L HN 0.306 nan 8.230 nan 0.000 0.418 227 P HA -0.049 nan 4.420 nan 0.000 0.267 227 P C 0.639 177.843 177.300 -0.160 0.000 1.201 227 P CA -0.143 62.734 63.100 -0.370 0.000 0.775 227 P CB 0.732 32.040 31.700 -0.653 0.000 0.854 228 E N 1.783 121.937 120.200 -0.076 0.000 2.160 228 E HA -0.261 4.089 4.350 0.000 0.000 0.195 228 E C 0.863 177.498 176.600 0.058 0.000 0.991 228 E CA 1.705 58.103 56.400 -0.004 0.000 0.810 228 E CB -0.168 29.528 29.700 -0.007 0.000 0.742 228 E HN 0.494 nan 8.360 nan 0.000 0.466 229 N N -0.381 118.373 118.700 0.090 0.000 2.494 229 N HA -0.079 4.661 4.740 0.000 0.000 0.182 229 N C 0.316 176.025 175.510 0.333 0.000 1.076 229 N CA 0.394 53.550 53.050 0.176 0.000 0.908 229 N CB -0.351 38.233 38.487 0.161 0.000 0.967 229 N HN 0.084 nan 8.380 nan 0.000 0.449 230 F N 0.702 120.654 119.950 0.003 0.000 2.662 230 F HA 0.239 4.766 4.527 0.001 0.000 0.365 230 F C 1.910 177.712 175.800 0.003 0.000 1.222 230 F CA -0.802 57.201 58.000 0.004 0.000 1.315 230 F CB -0.034 38.969 39.000 0.004 0.000 1.711 230 F HN 0.258 nan 8.300 nan 0.000 0.651 231 K N -0.046 120.442 120.400 0.147 0.000 2.217 231 K HA -0.134 4.186 4.320 0.000 0.000 0.202 231 K C 1.405 178.038 176.600 0.055 0.000 1.051 231 K CA 1.524 57.861 56.287 0.084 0.000 0.952 231 K CB -0.421 32.112 32.500 0.055 0.000 0.736 231 K HN 0.254 nan 8.250 nan 0.000 0.453 232 D N 0.138 120.556 120.400 0.030 0.000 2.144 232 D HA -0.053 4.588 4.640 0.000 0.000 0.200 232 D C 2.081 178.394 176.300 0.022 0.000 0.978 232 D CA 1.585 55.590 54.000 0.008 0.000 0.833 232 D CB 0.066 40.850 40.800 -0.025 0.000 0.961 232 D HN 0.405 nan 8.370 nan 0.000 0.470 233 S N 0.123 115.851 115.700 0.046 0.000 2.371 233 S HA -0.025 4.445 4.470 0.000 0.000 0.224 233 S C 1.875 176.521 174.600 0.076 0.000 1.029 233 S CA 0.528 58.772 58.200 0.073 0.000 0.978 233 S CB 0.077 63.361 63.200 0.139 0.000 0.833 233 S HN 0.224 nan 8.310 nan 0.000 0.466 234 R N 0.739 121.291 120.500 0.087 0.000 2.092 234 R HA 0.079 4.419 4.340 0.000 0.000 0.231 234 R C 2.166 178.490 176.300 0.040 0.000 1.119 234 R CA 0.858 56.996 56.100 0.064 0.000 0.970 234 R CB -0.432 29.907 30.300 0.065 0.000 0.864 234 R HN 0.316 nan 8.270 nan 0.000 0.440 235 L N 0.735 121.979 121.223 0.035 0.000 2.027 235 L HA -0.181 4.160 4.340 0.000 0.000 0.206 235 L C 2.586 179.468 176.870 0.020 0.000 1.074 235 L CA 1.418 56.271 54.840 0.022 0.000 0.745 235 L CB -0.253 41.816 42.059 0.017 0.000 0.898 235 L HN 0.092 nan 8.230 nan 0.000 0.433 236 K N 0.042 120.457 120.400 0.025 0.000 2.032 236 K HA -0.259 4.061 4.320 0.000 0.000 0.209 236 K C 2.314 178.932 176.600 0.030 0.000 1.048 236 K CA 1.555 57.858 56.287 0.026 0.000 0.927 236 K CB -0.121 32.396 32.500 0.029 0.000 0.712 236 K HN 0.063 nan 8.250 nan 0.000 0.441 237 R N 0.664 121.185 120.500 0.035 0.000 2.080 237 R HA -0.226 4.114 4.340 0.000 0.000 0.236 237 R C 2.188 178.501 176.300 0.023 0.000 1.137 237 R CA 2.169 58.290 56.100 0.034 0.000 0.943 237 R CB -0.241 30.081 30.300 0.038 0.000 0.846 237 R HN -0.008 nan 8.270 nan 0.000 0.431 238 K N -0.068 120.342 120.400 0.018 0.000 2.032 238 K HA -0.065 4.255 4.320 0.000 0.000 0.209 238 K C 1.922 178.520 176.600 -0.003 0.000 1.048 238 K CA 2.032 58.323 56.287 0.007 0.000 0.927 238 K CB -1.014 31.489 32.500 0.005 0.000 0.712 238 K HN 0.353 nan 8.250 nan 0.000 0.441 239 G N 1.159 109.958 108.800 -0.002 0.000 2.491 239 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 239 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 239 G C 1.453 176.344 174.900 -0.015 0.000 1.180 239 G CA 1.123 46.215 45.100 -0.013 0.000 0.774 239 G HN 0.345 nan 8.290 nan 0.000 0.562 240 L N 0.722 121.951 121.223 0.009 0.000 2.043 240 L HA -0.089 4.251 4.340 0.000 0.000 0.212 240 L C 3.000 179.880 176.870 0.017 0.000 1.075 240 L CA 1.541 56.398 54.840 0.029 0.000 0.752 240 L CB -0.632 41.457 42.059 0.050 0.000 0.891 240 L HN 0.113 nan 8.230 nan 0.000 0.432 241 V N -0.254 119.664 119.914 0.007 0.000 2.237 241 V HA -0.289 3.832 4.120 0.000 0.000 0.245 241 V C 2.693 178.764 176.094 -0.038 0.000 1.046 241 V CA 1.918 64.216 62.300 -0.003 0.000 1.007 241 V CB -0.735 31.088 31.823 0.000 0.000 0.638 241 V HN 0.409 nan 8.190 nan 0.000 0.445 242 K N 0.204 120.573 120.400 -0.052 0.000 2.103 242 K HA -0.204 4.116 4.320 0.000 0.000 0.207 242 K C 2.054 178.564 176.600 -0.149 0.000 1.048 242 K CA 1.454 57.691 56.287 -0.084 0.000 0.930 242 K CB -0.418 32.039 32.500 -0.073 0.000 0.716 242 K HN 0.452 nan 8.250 nan 0.000 0.444 243 K N 0.933 121.241 120.400 -0.154 0.000 1.985 243 K HA -0.115 4.205 4.320 0.000 0.000 0.210 243 K C 2.076 178.460 176.600 -0.360 0.000 1.047 243 K CA 1.318 57.441 56.287 -0.274 0.000 0.932 243 K CB -0.115 32.298 32.500 -0.145 0.000 0.716 243 K HN -0.152 nan 8.250 nan 0.000 0.439 244 V N 1.856 121.695 119.914 -0.126 0.000 2.324 244 V HA -0.319 3.801 4.120 0.000 0.000 0.250 244 V C 2.377 178.319 176.094 -0.253 0.000 1.060 244 V CA 2.032 64.252 62.300 -0.134 0.000 1.042 244 V CB -0.565 31.253 31.823 -0.009 0.000 0.650 244 V HN 0.463 nan 8.190 nan 0.000 0.450 245 Q N -0.393 119.304 119.800 -0.171 0.000 2.119 245 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 245 Q C 2.435 178.337 176.000 -0.165 0.000 0.972 245 Q CA 1.581 57.301 55.803 -0.138 0.000 0.847 245 Q CB -0.392 28.292 28.738 -0.089 0.000 0.903 245 Q HN 0.684 nan 8.270 nan 0.000 0.433 246 A N 0.600 123.278 122.820 -0.238 0.000 1.933 246 A HA -0.142 4.179 4.320 0.000 0.000 0.218 246 A C 1.809 179.250 177.584 -0.238 0.000 1.175 246 A CA 1.032 52.914 52.037 -0.258 0.000 0.628 246 A CB -0.767 18.023 19.000 -0.350 0.000 0.814 246 A HN 0.328 nan 8.150 nan 0.000 0.444 247 F N -0.375 119.406 119.950 -0.282 0.000 2.206 247 F HA -0.076 4.450 4.527 -0.000 0.000 0.298 247 F C 2.142 177.744 175.800 -0.330 0.000 1.090 247 F CA 0.635 58.412 58.000 -0.371 0.000 1.323 247 F CB -0.204 38.294 39.000 -0.837 0.000 1.028 247 F HN 0.116 nan 8.300 nan 0.000 0.492 248 L N -0.172 120.948 121.223 -0.173 0.000 2.012 248 L HA -0.265 4.075 4.340 0.000 0.000 0.210 248 L C 2.776 179.650 176.870 0.007 0.000 1.073 248 L CA 1.232 56.042 54.840 -0.051 0.000 0.748 248 L CB -0.849 41.181 42.059 -0.048 0.000 0.891 248 L HN 0.136 nan 8.230 nan 0.000 0.431 249 A N -0.593 122.215 122.820 -0.020 0.000 1.933 249 A HA -0.265 4.055 4.320 0.000 0.000 0.218 249 A C 2.212 179.809 177.584 0.022 0.000 1.175 249 A CA 1.823 53.857 52.037 -0.004 0.000 0.628 249 A CB -0.511 18.473 19.000 -0.027 0.000 0.814 249 A HN 0.466 nan 8.150 nan 0.000 0.444 250 E N -0.627 119.598 120.200 0.041 0.000 2.058 250 E HA -0.232 4.118 4.350 0.000 0.000 0.194 250 E C 2.025 178.678 176.600 0.088 0.000 0.997 250 E CA 1.708 58.156 56.400 0.079 0.000 0.801 250 E CB -0.297 29.491 29.700 0.146 0.000 0.746 250 E HN 0.661 nan 8.360 nan 0.000 0.450 251 C N 1.194 120.562 119.300 0.112 0.000 2.413 251 C HA -0.138 4.322 4.460 0.000 0.000 0.276 251 C C 2.207 177.242 174.990 0.075 0.000 1.248 251 C CA 0.743 59.829 59.018 0.114 0.000 1.742 251 C CB -0.848 26.987 27.740 0.159 0.000 2.017 251 C HN 0.519 nan 8.230 nan 0.000 0.481 252 D N 0.278 120.713 120.400 0.059 0.000 2.149 252 D HA -0.068 4.572 4.640 0.000 0.000 0.201 252 D C 2.198 178.519 176.300 0.034 0.000 0.972 252 D CA 1.436 55.461 54.000 0.042 0.000 0.835 252 D CB -0.631 40.188 40.800 0.032 0.000 0.966 252 D HN 0.450 nan 8.370 nan 0.000 0.476 253 T N 0.833 115.407 114.554 0.034 0.000 2.635 253 T HA -0.134 4.216 4.350 0.000 0.000 0.267 253 T C 2.297 177.016 174.700 0.031 0.000 1.040 253 T CA 1.229 63.347 62.100 0.029 0.000 1.156 253 T CB -0.554 68.331 68.868 0.028 0.000 0.863 253 T HN -0.025 nan 8.240 nan 0.000 0.430 254 V N 1.664 121.601 119.914 0.039 0.000 2.255 254 V HA -0.180 3.940 4.120 0.000 0.000 0.247 254 V C 2.718 178.830 176.094 0.030 0.000 1.051 254 V CA 1.892 64.213 62.300 0.035 0.000 1.018 254 V CB -0.589 31.259 31.823 0.042 0.000 0.641 254 V HN 0.462 nan 8.190 nan 0.000 0.445 255 E N -0.003 120.217 120.200 0.034 0.000 2.107 255 E HA -0.229 4.121 4.350 0.000 0.000 0.191 255 E C 2.240 178.854 176.600 0.023 0.000 0.982 255 E CA 1.157 57.575 56.400 0.029 0.000 0.809 255 E CB -0.074 29.646 29.700 0.034 0.000 0.756 255 E HN 0.578 nan 8.360 nan 0.000 0.459 256 Q N 0.568 120.382 119.800 0.023 0.000 2.368 256 Q HA -0.063 4.277 4.340 0.000 0.000 0.210 256 Q C 0.636 176.646 176.000 0.016 0.000 0.982 256 Q CA 1.074 56.888 55.803 0.018 0.000 0.884 256 Q CB 0.054 28.802 28.738 0.017 0.000 0.933 256 Q HN 0.223 nan 8.270 nan 0.000 0.460 257 N N -0.401 118.309 118.700 0.018 0.000 2.235 257 N HA 0.217 4.957 4.740 0.000 0.000 0.231 257 N C -0.279 175.240 175.510 0.016 0.000 1.177 257 N CA 0.078 53.137 53.050 0.016 0.000 0.874 257 N CB 0.935 39.432 38.487 0.017 0.000 1.097 257 N HN 0.295 nan 8.380 nan 0.000 0.518 258 I N -4.729 115.850 120.570 0.016 0.000 2.802 258 I HA 0.433 4.603 4.170 0.000 0.000 0.298 258 I C -0.137 175.988 176.117 0.013 0.000 1.176 258 I CA -1.100 60.209 61.300 0.015 0.000 1.025 258 I CB 2.227 40.236 38.000 0.015 0.000 1.243 258 I HN -0.166 nan 8.210 nan 0.000 0.424 259 c N 3.440 122.047 118.600 0.012 0.000 2.735 259 c HA -0.159 4.411 4.570 0.000 0.000 0.256 259 c C 0.300 174.396 174.090 0.010 0.000 1.159 259 c CA 1.013 57.348 56.329 0.011 0.000 2.626 259 c CB -2.111 40.406 42.510 0.010 0.000 1.597 259 c HN 0.970 nan 8.230 nan 0.000 0.412 260 Q N 0.000 119.806 119.800 0.010 0.000 2.315 260 Q HA 0.000 4.340 4.340 0.000 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 0.010 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481