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 1hx1_1_B DATA FIRST_RESID 150 DATA SEQUENCE GNSPQEEVEL KKLKHLEKSV EKIADQLEEL NKELTGIQQG FLPKDLQAEA DATA SEQUENCE LcKLDRRVKA TIEQFMKILE EIDTLILPEN FKDSRLKRKG LVKKVQAFLA DATA SEQUENCE ECDTVEQNIc QE 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 0.000 174.909 174.900 0.014 0.000 0.946 150 G CA 0.000 45.111 45.100 0.019 0.000 0.502 151 N N 1.964 120.659 118.700 -0.008 0.000 2.359 151 N HA 0.345 5.085 4.740 0.000 0.000 0.261 151 N C 0.554 176.036 175.510 -0.046 0.000 1.267 151 N CA 1.073 54.099 53.050 -0.041 0.000 0.864 151 N CB 0.886 39.344 38.487 -0.049 0.000 1.063 151 N HN 0.416 nan 8.380 nan 0.000 0.474 152 S N 1.961 117.610 115.700 -0.086 0.000 2.578 152 S HA 0.502 4.972 4.470 0.000 0.000 0.301 152 S C -1.813 172.723 174.600 -0.106 0.000 1.091 152 S CA -1.425 56.737 58.200 -0.063 0.000 1.032 152 S CB 2.322 65.526 63.200 0.007 0.000 1.064 152 S HN 0.300 nan 8.310 nan 0.000 0.508 153 P HA -0.070 nan 4.420 nan 0.000 0.221 153 P C 0.913 178.177 177.300 -0.061 0.000 1.150 153 P CA 1.055 64.124 63.100 -0.053 0.000 0.800 153 P CB 0.063 31.751 31.700 -0.019 0.000 0.787 154 Q N 0.451 120.231 119.800 -0.033 0.000 2.124 154 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 154 Q C 2.267 178.187 176.000 -0.132 0.000 0.977 154 Q CA 1.542 57.357 55.803 0.020 0.000 0.850 154 Q CB -0.822 28.040 28.738 0.207 0.000 0.901 154 Q HN 0.427 nan 8.270 nan 0.000 0.429 155 E N 0.304 120.182 120.200 -0.537 0.000 2.204 155 E HA -0.206 4.144 4.350 0.000 0.000 0.194 155 E C 1.343 177.727 176.600 -0.360 0.000 0.989 155 E CA 0.733 56.588 56.400 -0.909 0.000 0.824 155 E CB 0.186 29.098 29.700 -1.314 0.000 0.756 155 E HN 0.227 nan 8.360 nan 0.000 0.477 156 E N 0.227 120.291 120.200 -0.226 0.000 2.077 156 E HA -0.150 4.200 4.350 0.000 0.000 0.193 156 E C 2.222 178.776 176.600 -0.077 0.000 0.989 156 E CA 0.908 57.232 56.400 -0.126 0.000 0.800 156 E CB -0.261 29.386 29.700 -0.088 0.000 0.746 156 E HN 0.213 nan 8.360 nan 0.000 0.452 157 V N 2.026 121.910 119.914 -0.051 0.000 2.392 157 V HA -0.218 3.902 4.120 0.000 0.000 0.249 157 V C 2.190 178.293 176.094 0.014 0.000 1.059 157 V CA 1.687 63.986 62.300 -0.002 0.000 1.051 157 V CB -0.326 31.513 31.823 0.026 0.000 0.658 157 V HN 0.172 nan 8.190 nan 0.000 0.455 158 E N -0.117 120.088 120.200 0.008 0.000 2.107 158 E HA -0.071 4.279 4.350 0.000 0.000 0.191 158 E C 2.173 178.780 176.600 0.011 0.000 0.982 158 E CA 0.826 57.253 56.400 0.044 0.000 0.809 158 E CB -0.275 29.492 29.700 0.112 0.000 0.756 158 E HN 0.505 nan 8.360 nan 0.000 0.459 159 L N 0.700 121.899 121.223 -0.040 0.000 2.201 159 L HA -0.136 4.204 4.340 0.000 0.000 0.212 159 L C 2.399 179.241 176.870 -0.047 0.000 1.105 159 L CA 0.837 55.650 54.840 -0.045 0.000 0.775 159 L CB -0.218 41.796 42.059 -0.074 0.000 0.913 159 L HN 0.015 nan 8.230 nan 0.000 0.440 160 K N 0.714 121.086 120.400 -0.046 0.000 2.103 160 K HA -0.124 4.196 4.320 0.000 0.000 0.204 160 K C 1.969 178.541 176.600 -0.047 0.000 1.052 160 K CA 1.377 57.614 56.287 -0.082 0.000 0.945 160 K CB 0.027 32.499 32.500 -0.047 0.000 0.722 160 K HN 0.084 nan 8.250 nan 0.000 0.443 161 K N 0.125 120.554 120.400 0.048 0.000 2.032 161 K HA -0.116 4.204 4.320 0.000 0.000 0.209 161 K C 2.061 178.712 176.600 0.084 0.000 1.048 161 K CA 1.701 58.055 56.287 0.112 0.000 0.927 161 K CB -0.278 32.276 32.500 0.090 0.000 0.712 161 K HN 0.106 nan 8.250 nan 0.000 0.441 162 L N 1.142 122.390 121.223 0.042 0.000 2.046 162 L HA -0.215 4.125 4.340 0.000 0.000 0.208 162 L C 2.304 179.185 176.870 0.019 0.000 1.077 162 L CA 1.403 56.265 54.840 0.037 0.000 0.747 162 L CB -0.330 41.744 42.059 0.025 0.000 0.896 162 L HN 0.153 nan 8.230 nan 0.000 0.432 163 K N -0.885 119.492 120.400 -0.039 0.000 2.097 163 K HA -0.182 4.138 4.320 0.000 0.000 0.206 163 K C 2.001 178.562 176.600 -0.064 0.000 1.049 163 K CA 1.466 57.705 56.287 -0.080 0.000 0.933 163 K CB -0.256 32.147 32.500 -0.162 0.000 0.717 163 K HN 0.421 nan 8.250 nan 0.000 0.442 164 H N 0.471 119.554 119.070 0.023 0.000 2.353 164 H HA -0.048 4.508 4.556 0.000 0.000 0.300 164 H C 2.072 177.418 175.328 0.031 0.000 1.090 164 H CA 1.180 57.242 56.048 0.023 0.000 1.327 164 H CB 0.054 29.827 29.762 0.018 0.000 1.383 164 H HN 0.020 nan 8.280 nan 0.000 0.508 165 L N 0.269 121.587 121.223 0.159 0.000 2.046 165 L HA -0.185 4.156 4.340 0.000 0.000 0.208 165 L C 2.458 179.393 176.870 0.108 0.000 1.077 165 L CA 1.268 56.178 54.840 0.117 0.000 0.747 165 L CB -0.277 41.841 42.059 0.099 0.000 0.896 165 L HN 0.366 nan 8.230 nan 0.000 0.432 166 E N 0.315 120.569 120.200 0.089 0.000 2.085 166 E HA -0.258 4.092 4.350 0.000 0.000 0.194 166 E C 2.157 178.813 176.600 0.093 0.000 0.994 166 E CA 1.402 57.854 56.400 0.086 0.000 0.801 166 E CB 0.151 29.882 29.700 0.052 0.000 0.743 166 E HN 0.381 nan 8.360 nan 0.000 0.453 167 K N -0.186 120.263 120.400 0.081 0.000 2.057 167 K HA -0.068 4.252 4.320 0.000 0.000 0.206 167 K C 2.335 178.977 176.600 0.071 0.000 1.050 167 K CA 1.354 57.686 56.287 0.075 0.000 0.935 167 K CB -0.041 32.510 32.500 0.086 0.000 0.715 167 K HN -0.042 nan 8.250 nan 0.000 0.439 168 S N 0.793 116.541 115.700 0.079 0.000 2.370 168 S HA -0.121 4.349 4.470 0.000 0.000 0.226 168 S C 2.116 176.748 174.600 0.054 0.000 1.033 168 S CA 1.194 59.426 58.200 0.052 0.000 1.011 168 S CB -0.238 62.995 63.200 0.055 0.000 0.852 168 S HN 0.040 nan 8.310 nan 0.000 0.457 169 V N 2.159 122.145 119.914 0.120 0.000 2.407 169 V HA -0.194 3.926 4.120 0.000 0.000 0.248 169 V C 2.308 178.490 176.094 0.147 0.000 1.055 169 V CA 1.659 64.085 62.300 0.211 0.000 1.049 169 V CB -0.728 31.273 31.823 0.296 0.000 0.662 169 V HN 0.525 nan 8.190 nan 0.000 0.455 170 E N 0.049 120.314 120.200 0.108 0.000 2.085 170 E HA -0.258 4.092 4.350 0.000 0.000 0.194 170 E C 2.271 178.867 176.600 -0.006 0.000 0.994 170 E CA 1.277 57.717 56.400 0.066 0.000 0.801 170 E CB -0.211 29.529 29.700 0.066 0.000 0.743 170 E HN 0.588 nan 8.360 nan 0.000 0.453 171 K N 0.614 121.004 120.400 -0.016 0.000 2.057 171 K HA -0.119 4.201 4.320 0.000 0.000 0.207 171 K C 2.192 178.719 176.600 -0.122 0.000 1.049 171 K CA 1.158 57.412 56.287 -0.055 0.000 0.931 171 K CB -0.146 32.327 32.500 -0.045 0.000 0.714 171 K HN 0.148 nan 8.250 nan 0.000 0.440 172 I N 0.874 121.335 120.570 -0.182 0.000 2.315 172 I HA -0.223 3.948 4.170 0.000 0.000 0.248 172 I C 2.485 178.398 176.117 -0.341 0.000 1.117 172 I CA 0.874 61.949 61.300 -0.376 0.000 1.404 172 I CB -0.422 37.118 38.000 -0.767 0.000 1.071 172 I HN 0.117 nan 8.210 nan 0.000 0.419 173 A N 0.705 123.371 122.820 -0.257 0.000 1.933 173 A HA -0.217 4.103 4.320 0.000 0.000 0.218 173 A C 1.929 179.386 177.584 -0.212 0.000 1.175 173 A CA 1.893 53.694 52.037 -0.392 0.000 0.628 173 A CB -0.498 18.156 19.000 -0.577 0.000 0.814 173 A HN 0.334 nan 8.150 nan 0.000 0.444 174 D N -0.070 120.251 120.400 -0.132 0.000 2.117 174 D HA -0.154 4.486 4.640 0.000 0.000 0.197 174 D C 2.240 178.492 176.300 -0.079 0.000 0.987 174 D CA 1.525 55.478 54.000 -0.077 0.000 0.829 174 D CB -0.457 40.311 40.800 -0.054 0.000 0.961 174 D HN 0.667 nan 8.370 nan 0.000 0.460 175 Q N -0.026 119.709 119.800 -0.109 0.000 2.124 175 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 175 Q C 2.241 178.193 176.000 -0.081 0.000 0.977 175 Q CA 0.618 56.362 55.803 -0.098 0.000 0.850 175 Q CB -0.201 28.458 28.738 -0.132 0.000 0.901 175 Q HN 0.204 nan 8.270 nan 0.000 0.429 176 L N 1.494 122.659 121.223 -0.097 0.000 2.083 176 L HA -0.169 4.171 4.340 0.000 0.000 0.209 176 L C 2.345 179.206 176.870 -0.016 0.000 1.083 176 L CA 2.591 57.407 54.840 -0.040 0.000 0.752 176 L CB -0.938 41.111 42.059 -0.015 0.000 0.899 176 L HN 0.276 nan 8.230 nan 0.000 0.433 177 E N -0.195 119.987 120.200 -0.029 0.000 2.046 177 E HA -0.140 4.210 4.350 0.000 0.000 0.190 177 E C 2.147 178.745 176.600 -0.003 0.000 0.982 177 E CA 1.689 58.087 56.400 -0.003 0.000 0.800 177 E CB -1.384 28.315 29.700 -0.002 0.000 0.756 177 E HN 0.693 nan 8.360 nan 0.000 0.449 178 E N 0.378 120.568 120.200 -0.016 0.000 2.070 178 E HA -0.089 4.261 4.350 0.000 0.000 0.197 178 E C 2.186 178.782 176.600 -0.008 0.000 1.004 178 E CA 1.634 58.027 56.400 -0.013 0.000 0.805 178 E CB -0.951 28.736 29.700 -0.022 0.000 0.744 178 E HN 0.508 nan 8.360 nan 0.000 0.451 179 L N 1.634 122.850 121.223 -0.011 0.000 2.042 179 L HA -0.169 4.171 4.340 0.000 0.000 0.210 179 L C 1.932 178.807 176.870 0.008 0.000 1.076 179 L CA 2.331 57.169 54.840 -0.003 0.000 0.749 179 L CB -0.478 41.578 42.059 -0.005 0.000 0.893 179 L HN 0.334 nan 8.230 nan 0.000 0.432 180 N N -0.230 118.478 118.700 0.014 0.000 2.188 180 N HA -0.168 4.572 4.740 0.000 0.000 0.184 180 N C 1.742 177.263 175.510 0.018 0.000 1.018 180 N CA 1.294 54.357 53.050 0.022 0.000 0.858 180 N CB -0.076 38.429 38.487 0.030 0.000 0.989 180 N HN 0.489 nan 8.380 nan 0.000 0.426 181 K N 0.989 121.397 120.400 0.014 0.000 2.057 181 K HA -0.151 4.169 4.320 0.000 0.000 0.206 181 K C 1.889 178.497 176.600 0.013 0.000 1.050 181 K CA 0.970 57.265 56.287 0.014 0.000 0.935 181 K CB -0.079 32.427 32.500 0.010 0.000 0.715 181 K HN 0.233 nan 8.250 nan 0.000 0.439 182 E N 1.266 121.472 120.200 0.010 0.000 2.153 182 E HA -0.202 4.148 4.350 0.000 0.000 0.194 182 E C 1.948 178.556 176.600 0.014 0.000 0.988 182 E CA 0.684 57.090 56.400 0.010 0.000 0.811 182 E CB -0.019 29.684 29.700 0.006 0.000 0.746 182 E HN 0.147 nan 8.360 nan 0.000 0.466 183 L N 0.407 121.639 121.223 0.015 0.000 2.027 183 L HA -0.099 4.241 4.340 0.000 0.000 0.206 183 L C 2.212 179.092 176.870 0.018 0.000 1.074 183 L CA 2.271 57.121 54.840 0.016 0.000 0.745 183 L CB -0.939 41.131 42.059 0.018 0.000 0.898 183 L HN 0.096 nan 8.230 nan 0.000 0.433 184 T N -0.371 114.195 114.554 0.019 0.000 2.821 184 T HA -0.045 4.305 4.350 0.000 0.000 0.267 184 T C 1.678 176.392 174.700 0.023 0.000 1.046 184 T CA 1.093 63.205 62.100 0.020 0.000 1.139 184 T CB -0.777 68.103 68.868 0.020 0.000 0.871 184 T HN 0.612 nan 8.240 nan 0.000 0.454 185 G N 1.336 110.150 108.800 0.023 0.000 2.440 185 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 185 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 185 G C 1.504 176.424 174.900 0.033 0.000 1.154 185 G CA 0.506 45.623 45.100 0.028 0.000 0.767 185 G HN 0.488 nan 8.290 nan 0.000 0.552 186 I N -0.030 120.556 120.570 0.027 0.000 2.286 186 I HA -0.163 4.007 4.170 0.000 0.000 0.245 186 I C 2.965 179.097 176.117 0.026 0.000 1.104 186 I CA 1.008 62.325 61.300 0.028 0.000 1.397 186 I CB -0.303 37.709 38.000 0.020 0.000 1.072 186 I HN 0.213 nan 8.210 nan 0.000 0.417 187 Q N 0.223 120.035 119.800 0.020 0.000 2.170 187 Q HA -0.211 4.129 4.340 0.000 0.000 0.203 187 Q C 2.095 178.105 176.000 0.016 0.000 0.976 187 Q CA 1.163 56.974 55.803 0.014 0.000 0.858 187 Q CB 0.041 28.787 28.738 0.012 0.000 0.907 187 Q HN 0.493 nan 8.270 nan 0.000 0.433 188 Q N -0.511 119.307 119.800 0.030 0.000 2.398 188 Q HA 0.077 4.417 4.340 0.000 0.000 0.204 188 Q C 0.804 176.851 176.000 0.078 0.000 0.932 188 Q CA 0.472 56.301 55.803 0.044 0.000 0.916 188 Q CB 0.213 28.979 28.738 0.048 0.000 1.024 188 Q HN 0.265 nan 8.270 nan 0.000 0.504 189 G N -0.322 108.525 108.800 0.079 0.000 2.699 189 G HA2 0.022 3.982 3.960 0.000 0.000 0.246 189 G HA3 0.022 3.982 3.960 0.000 0.000 0.246 189 G C -0.225 174.776 174.900 0.169 0.000 1.219 189 G CA -0.420 44.760 45.100 0.133 0.000 0.866 189 G HN 0.153 nan 8.290 nan 0.000 0.572 190 F N -0.413 119.538 119.950 0.002 0.000 2.765 190 F HA 0.298 4.825 4.527 -0.000 0.000 0.302 190 F C 1.521 177.322 175.800 0.002 0.000 1.111 190 F CA -0.290 57.711 58.000 0.002 0.000 1.359 190 F CB -0.070 38.931 39.000 0.001 0.000 1.097 190 F HN 0.044 nan 8.300 nan 0.000 0.577 191 L N 3.034 124.330 121.223 0.121 0.000 2.514 191 L HA 0.065 4.405 4.340 0.000 0.000 0.280 191 L C -1.733 175.146 176.870 0.015 0.000 1.223 191 L CA -1.629 53.250 54.840 0.065 0.000 0.864 191 L CB -0.135 41.952 42.059 0.046 0.000 1.118 191 L HN -0.111 nan 8.230 nan 0.000 0.494 192 P HA 0.034 nan 4.420 nan 0.000 0.271 192 P C 0.054 177.347 177.300 -0.013 0.000 1.220 192 P CA -0.421 62.673 63.100 -0.010 0.000 0.768 192 P CB 0.759 32.460 31.700 0.002 0.000 0.848 193 K N 3.088 123.473 120.400 -0.026 0.000 2.229 193 K HA -0.252 4.068 4.320 0.000 0.000 0.211 193 K C 1.215 177.809 176.600 -0.010 0.000 1.044 193 K CA 2.672 58.947 56.287 -0.021 0.000 0.935 193 K CB -0.881 31.604 32.500 -0.025 0.000 0.732 193 K HN 0.702 nan 8.250 nan 0.000 0.478 194 D N -0.504 119.892 120.400 -0.006 0.000 2.162 194 D HA -0.082 4.558 4.640 0.000 0.000 0.205 194 D C 1.999 178.300 176.300 0.002 0.000 0.964 194 D CA 0.456 54.455 54.000 -0.002 0.000 0.847 194 D CB -0.443 40.356 40.800 -0.001 0.000 0.988 194 D HN 0.129 nan 8.370 nan 0.000 0.480 195 L N -0.053 121.173 121.223 0.005 0.000 2.313 195 L HA -0.035 4.305 4.340 0.000 0.000 0.214 195 L C 2.728 179.605 176.870 0.010 0.000 1.119 195 L CA 0.673 55.519 54.840 0.009 0.000 0.809 195 L CB -0.453 41.615 42.059 0.015 0.000 0.933 195 L HN 0.232 nan 8.230 nan 0.000 0.449 196 Q N 0.792 120.597 119.800 0.008 0.000 1.994 196 Q HA -0.194 4.146 4.340 0.000 0.000 0.198 196 Q C 2.353 178.357 176.000 0.006 0.000 0.976 196 Q CA 1.729 57.537 55.803 0.008 0.000 0.828 196 Q CB -0.129 28.610 28.738 0.002 0.000 0.894 196 Q HN 0.399 nan 8.270 nan 0.000 0.432 197 A N 0.944 123.765 122.820 0.003 0.000 1.958 197 A HA -0.272 4.048 4.320 0.000 0.000 0.221 197 A C 1.794 179.381 177.584 0.005 0.000 1.178 197 A CA 1.981 54.020 52.037 0.003 0.000 0.642 197 A CB -0.658 18.343 19.000 0.001 0.000 0.816 197 A HN 0.643 nan 8.150 nan 0.000 0.453 198 E N -0.682 119.521 120.200 0.005 0.000 2.152 198 E HA -0.008 4.342 4.350 0.000 0.000 0.192 198 E C 2.244 178.849 176.600 0.007 0.000 0.983 198 E CA 0.754 57.158 56.400 0.006 0.000 0.818 198 E CB -0.215 29.489 29.700 0.006 0.000 0.758 198 E HN 0.650 nan 8.360 nan 0.000 0.467 199 A N 0.923 123.748 122.820 0.009 0.000 1.968 199 A HA -0.065 4.255 4.320 0.000 0.000 0.217 199 A C 2.100 179.690 177.584 0.009 0.000 1.169 199 A CA 0.617 52.660 52.037 0.010 0.000 0.638 199 A CB -0.341 18.667 19.000 0.014 0.000 0.812 199 A HN 0.094 nan 8.150 nan 0.000 0.446 200 L N -1.113 120.116 121.223 0.009 0.000 1.988 200 L HA -0.224 4.116 4.340 0.000 0.000 0.207 200 L C 2.733 179.608 176.870 0.008 0.000 1.071 200 L CA 1.554 56.399 54.840 0.009 0.000 0.744 200 L CB -0.771 41.293 42.059 0.009 0.000 0.893 200 L HN 0.556 nan 8.230 nan 0.000 0.433 201 c N 0.808 119.413 118.600 0.007 0.000 2.422 201 c HA -0.152 4.418 4.570 0.000 0.000 0.286 201 c C 3.137 177.231 174.090 0.006 0.000 1.412 201 c CA 1.435 57.768 56.329 0.007 0.000 1.786 201 c CB -1.041 41.472 42.510 0.006 0.000 1.835 201 c HN 0.488 nan 8.230 nan 0.000 0.533 202 K N -0.155 120.248 120.400 0.006 0.000 2.283 202 K HA 0.085 4.405 4.320 0.000 0.000 0.202 202 K C 1.492 178.094 176.600 0.004 0.000 1.048 202 K CA 1.408 57.698 56.287 0.004 0.000 0.948 202 K CB -0.738 31.765 32.500 0.005 0.000 0.742 202 K HN 0.740 nan 8.250 nan 0.000 0.458 203 L N 0.353 121.579 121.223 0.005 0.000 2.591 203 L HA 0.050 4.390 4.340 0.000 0.000 0.228 203 L C 1.983 178.856 176.870 0.005 0.000 1.133 203 L CA 0.464 55.307 54.840 0.004 0.000 0.880 203 L CB 0.004 42.067 42.059 0.007 0.000 1.033 203 L HN 0.400 nan 8.230 nan 0.000 0.450 204 D N 0.917 121.321 120.400 0.006 0.000 2.123 204 D HA -0.203 4.437 4.640 0.000 0.000 0.196 204 D C 2.301 178.604 176.300 0.005 0.000 0.992 204 D CA 1.459 55.464 54.000 0.007 0.000 0.833 204 D CB 0.224 41.028 40.800 0.007 0.000 0.954 204 D HN 0.110 nan 8.370 nan 0.000 0.455 205 R N -0.407 120.093 120.500 0.001 0.000 2.105 205 R HA -0.060 4.280 4.340 0.000 0.000 0.239 205 R C 2.523 178.818 176.300 -0.008 0.000 1.135 205 R CA 1.291 57.389 56.100 -0.003 0.000 0.967 205 R CB -0.125 30.172 30.300 -0.005 0.000 0.861 205 R HN 0.256 nan 8.270 nan 0.000 0.442 206 R N 0.180 120.675 120.500 -0.009 0.000 2.090 206 R HA -0.072 4.268 4.340 0.000 0.000 0.228 206 R C 2.476 178.767 176.300 -0.015 0.000 1.110 206 R CA 1.452 57.542 56.100 -0.017 0.000 0.973 206 R CB -0.460 29.830 30.300 -0.017 0.000 0.869 206 R HN 0.211 nan 8.270 nan 0.000 0.440 207 V N -0.270 119.644 119.914 0.000 0.000 2.358 207 V HA -0.168 3.952 4.120 0.000 0.000 0.246 207 V C 1.794 177.899 176.094 0.019 0.000 1.047 207 V CA 1.454 63.763 62.300 0.015 0.000 1.035 207 V CB -0.453 31.386 31.823 0.028 0.000 0.658 207 V HN 0.141 nan 8.190 nan 0.000 0.452 208 K N 1.206 121.613 120.400 0.012 0.000 2.097 208 K HA 0.054 4.374 4.320 0.000 0.000 0.206 208 K C 2.411 179.011 176.600 0.001 0.000 1.049 208 K CA 1.463 57.759 56.287 0.014 0.000 0.933 208 K CB -0.487 32.019 32.500 0.010 0.000 0.717 208 K HN 0.605 nan 8.250 nan 0.000 0.442 209 A N 0.922 123.731 122.820 -0.018 0.000 1.969 209 A HA -0.106 4.214 4.320 0.000 0.000 0.218 209 A C 2.149 179.688 177.584 -0.076 0.000 1.169 209 A CA 1.666 53.679 52.037 -0.040 0.000 0.635 209 A CB -0.661 18.311 19.000 -0.046 0.000 0.810 209 A HN 0.204 nan 8.150 nan 0.000 0.445 210 T N 0.289 114.794 114.554 -0.081 0.000 2.812 210 T HA -0.036 4.314 4.350 0.000 0.000 0.264 210 T C 1.794 176.429 174.700 -0.108 0.000 1.042 210 T CA 1.347 63.345 62.100 -0.170 0.000 1.140 210 T CB -0.361 68.439 68.868 -0.113 0.000 0.870 210 T HN 0.413 nan 8.240 nan 0.000 0.445 211 I N 1.065 121.665 120.570 0.051 0.000 2.163 211 I HA -0.191 3.979 4.170 0.000 0.000 0.243 211 I C 2.756 178.940 176.117 0.111 0.000 1.085 211 I CA 1.387 62.781 61.300 0.156 0.000 1.347 211 I CB -0.313 37.756 38.000 0.114 0.000 1.044 211 I HN 0.209 nan 8.210 nan 0.000 0.408 212 E N 1.096 121.317 120.200 0.035 0.000 2.110 212 E HA -0.257 4.093 4.350 0.000 0.000 0.193 212 E C 2.120 178.721 176.600 0.002 0.000 0.988 212 E CA 1.614 58.027 56.400 0.021 0.000 0.804 212 E CB -0.118 29.581 29.700 -0.001 0.000 0.745 212 E HN 0.454 nan 8.360 nan 0.000 0.458 213 Q N -1.035 118.720 119.800 -0.076 0.000 2.079 213 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 213 Q C 2.132 178.095 176.000 -0.060 0.000 0.974 213 Q CA 1.462 57.190 55.803 -0.126 0.000 0.840 213 Q CB -0.228 28.350 28.738 -0.266 0.000 0.898 213 Q HN 0.385 nan 8.270 nan 0.000 0.430 214 F N -0.059 119.901 119.950 0.017 0.000 2.134 214 F HA -0.227 4.300 4.527 0.000 0.000 0.299 214 F C 2.352 178.175 175.800 0.038 0.000 1.097 214 F CA 0.344 58.368 58.000 0.039 0.000 1.264 214 F CB -0.030 39.006 39.000 0.060 0.000 1.001 214 F HN 0.124 nan 8.300 nan 0.000 0.479 215 M N 0.243 119.971 119.600 0.213 0.000 2.159 215 M HA -0.201 4.279 4.480 0.000 0.000 0.263 215 M C 1.942 178.297 176.300 0.092 0.000 1.063 215 M CA 1.677 57.054 55.300 0.128 0.000 1.110 215 M CB -1.020 31.634 32.600 0.091 0.000 1.374 215 M HN 0.104 nan 8.290 nan 0.000 0.411 216 K N -0.303 120.141 120.400 0.073 0.000 2.148 216 K HA -0.066 4.254 4.320 0.000 0.000 0.204 216 K C 1.930 178.568 176.600 0.063 0.000 1.050 216 K CA 0.784 57.100 56.287 0.050 0.000 0.942 216 K CB 0.026 32.540 32.500 0.024 0.000 0.724 216 K HN 0.224 nan 8.250 nan 0.000 0.446 217 I N 1.495 122.121 120.570 0.094 0.000 2.202 217 I HA -0.237 3.933 4.170 0.000 0.000 0.242 217 I C 2.280 178.455 176.117 0.098 0.000 1.091 217 I CA 1.332 62.697 61.300 0.107 0.000 1.368 217 I CB -0.942 37.160 38.000 0.170 0.000 1.058 217 I HN 0.168 nan 8.210 nan 0.000 0.410 218 L N 0.367 121.654 121.223 0.107 0.000 2.042 218 L HA -0.240 4.100 4.340 0.000 0.000 0.210 218 L C 2.482 179.387 176.870 0.058 0.000 1.076 218 L CA 1.533 56.420 54.840 0.077 0.000 0.749 218 L CB -0.605 41.497 42.059 0.072 0.000 0.893 218 L HN 0.310 nan 8.230 nan 0.000 0.432 219 E N -0.305 119.928 120.200 0.055 0.000 2.153 219 E HA -0.271 4.079 4.350 0.000 0.000 0.194 219 E C 2.040 178.663 176.600 0.039 0.000 0.988 219 E CA 1.208 57.633 56.400 0.041 0.000 0.811 219 E CB 0.015 29.737 29.700 0.036 0.000 0.746 219 E HN 0.483 nan 8.360 nan 0.000 0.466 220 E N 0.864 121.091 120.200 0.045 0.000 2.107 220 E HA -0.138 4.212 4.350 0.000 0.000 0.191 220 E C 2.003 178.630 176.600 0.046 0.000 0.982 220 E CA 0.563 56.989 56.400 0.043 0.000 0.809 220 E CB 0.044 29.771 29.700 0.045 0.000 0.756 220 E HN 0.188 nan 8.360 nan 0.000 0.459 221 I N 1.632 122.234 120.570 0.052 0.000 2.286 221 I HA -0.235 3.935 4.170 0.000 0.000 0.248 221 I C 1.379 177.520 176.117 0.041 0.000 1.115 221 I CA 1.014 62.344 61.300 0.051 0.000 1.392 221 I CB -0.143 37.889 38.000 0.053 0.000 1.065 221 I HN 0.078 nan 8.210 nan 0.000 0.418 222 D N 0.115 120.537 120.400 0.037 0.000 2.378 222 D HA -0.116 4.524 4.640 0.000 0.000 0.222 222 D C 2.078 178.394 176.300 0.026 0.000 0.980 222 D CA 1.441 55.458 54.000 0.029 0.000 0.907 222 D CB -0.204 40.612 40.800 0.026 0.000 0.899 222 D HN 0.434 nan 8.370 nan 0.000 0.527 223 T N -2.401 112.170 114.554 0.029 0.000 3.081 223 T HA 0.132 4.482 4.350 0.000 0.000 0.250 223 T C 0.993 175.710 174.700 0.028 0.000 1.100 223 T CA -0.233 61.882 62.100 0.026 0.000 1.038 223 T CB 0.038 68.922 68.868 0.026 0.000 0.962 223 T HN -0.025 nan 8.240 nan 0.000 0.516 224 L N 1.852 123.095 121.223 0.034 0.000 2.371 224 L HA 0.434 4.774 4.340 0.000 0.000 0.272 224 L C -0.180 176.707 176.870 0.029 0.000 1.124 224 L CA -0.896 53.968 54.840 0.040 0.000 0.816 224 L CB 0.836 42.927 42.059 0.052 0.000 1.129 224 L HN 0.164 nan 8.230 nan 0.000 0.448 225 I N 4.874 125.459 120.570 0.025 0.000 2.411 225 I HA 0.356 4.526 4.170 0.000 0.000 0.284 225 I C -0.390 175.722 176.117 -0.008 0.000 1.012 225 I CA -0.280 61.021 61.300 0.001 0.000 1.119 225 I CB 1.584 39.575 38.000 -0.015 0.000 1.261 225 I HN 0.438 nan 8.210 nan 0.000 0.448 226 L N 8.055 129.272 121.223 -0.011 0.000 2.316 226 L HA 0.448 4.788 4.340 0.000 0.000 0.280 226 L C -2.209 174.588 176.870 -0.122 0.000 1.006 226 L CA -1.688 53.141 54.840 -0.018 0.000 0.836 226 L CB 1.579 43.694 42.059 0.093 0.000 1.221 226 L HN 0.238 nan 8.230 nan 0.000 0.418 227 P HA -0.039 nan 4.420 nan 0.000 0.269 227 P C 0.504 177.698 177.300 -0.177 0.000 1.205 227 P CA 0.044 62.939 63.100 -0.342 0.000 0.780 227 P CB 0.730 32.023 31.700 -0.678 0.000 0.858 228 E N 0.865 121.002 120.200 -0.106 0.000 2.153 228 E HA -0.220 4.130 4.350 0.000 0.000 0.194 228 E C 1.292 177.900 176.600 0.013 0.000 0.988 228 E CA 1.473 57.854 56.400 -0.032 0.000 0.811 228 E CB -0.383 29.302 29.700 -0.026 0.000 0.746 228 E HN 0.607 nan 8.360 nan 0.000 0.466 229 N N -0.332 118.372 118.700 0.007 0.000 2.515 229 N HA -0.086 4.654 4.740 0.000 0.000 0.185 229 N C 0.357 176.045 175.510 0.296 0.000 1.109 229 N CA 0.182 53.297 53.050 0.108 0.000 0.903 229 N CB -0.034 38.511 38.487 0.096 0.000 0.969 229 N HN 0.016 nan 8.380 nan 0.000 0.450 230 F N 0.501 120.452 119.950 0.001 0.000 2.606 230 F HA 0.328 4.855 4.527 0.000 0.000 0.347 230 F C 1.945 177.745 175.800 0.000 0.000 1.207 230 F CA -0.974 57.026 58.000 0.001 0.000 1.306 230 F CB 0.380 39.382 39.000 0.003 0.000 1.657 230 F HN 0.245 nan 8.300 nan 0.000 0.606 231 K N 0.230 120.730 120.400 0.167 0.000 2.032 231 K HA -0.207 4.113 4.320 0.000 0.000 0.209 231 K C 1.456 178.093 176.600 0.061 0.000 1.048 231 K CA 2.111 58.451 56.287 0.089 0.000 0.927 231 K CB -0.596 31.938 32.500 0.057 0.000 0.712 231 K HN 0.262 nan 8.250 nan 0.000 0.441 232 D N 0.178 120.600 120.400 0.036 0.000 2.123 232 D HA -0.084 4.556 4.640 0.000 0.000 0.196 232 D C 2.245 178.554 176.300 0.015 0.000 0.992 232 D CA 1.692 55.697 54.000 0.007 0.000 0.833 232 D CB -0.341 40.443 40.800 -0.027 0.000 0.954 232 D HN 0.395 nan 8.370 nan 0.000 0.455 233 S N 0.074 115.793 115.700 0.032 0.000 2.356 233 S HA -0.095 4.375 4.470 0.000 0.000 0.223 233 S C 1.909 176.554 174.600 0.075 0.000 1.032 233 S CA 0.742 58.976 58.200 0.056 0.000 1.005 233 S CB 0.043 63.316 63.200 0.120 0.000 0.867 233 S HN 0.239 nan 8.310 nan 0.000 0.449 234 R N 0.374 120.931 120.500 0.094 0.000 2.081 234 R HA -0.068 4.272 4.340 0.000 0.000 0.235 234 R C 2.314 178.637 176.300 0.039 0.000 1.131 234 R CA 1.200 57.339 56.100 0.066 0.000 0.960 234 R CB -0.578 29.760 30.300 0.063 0.000 0.856 234 R HN 0.298 nan 8.270 nan 0.000 0.436 235 L N 1.546 122.788 121.223 0.032 0.000 2.093 235 L HA -0.125 4.215 4.340 0.000 0.000 0.208 235 L C 2.168 179.046 176.870 0.013 0.000 1.085 235 L CA 1.804 56.654 54.840 0.017 0.000 0.755 235 L CB -0.359 41.707 42.059 0.012 0.000 0.904 235 L HN -0.033 nan 8.230 nan 0.000 0.435 236 K N -0.514 119.896 120.400 0.016 0.000 2.025 236 K HA -0.232 4.088 4.320 0.000 0.000 0.207 236 K C 2.431 179.042 176.600 0.019 0.000 1.049 236 K CA 1.450 57.745 56.287 0.013 0.000 0.933 236 K CB -0.176 32.330 32.500 0.010 0.000 0.714 236 K HN 0.303 nan 8.250 nan 0.000 0.438 237 R N 1.157 121.674 120.500 0.028 0.000 2.083 237 R HA -0.197 4.143 4.340 0.000 0.000 0.237 237 R C 2.279 178.591 176.300 0.019 0.000 1.137 237 R CA 2.102 58.220 56.100 0.030 0.000 0.951 237 R CB -0.160 30.162 30.300 0.038 0.000 0.851 237 R HN 0.078 nan 8.270 nan 0.000 0.434 238 K N -0.700 119.707 120.400 0.013 0.000 2.063 238 K HA -0.111 4.209 4.320 0.000 0.000 0.208 238 K C 1.989 178.584 176.600 -0.010 0.000 1.048 238 K CA 1.724 58.012 56.287 0.001 0.000 0.928 238 K CB -0.427 32.073 32.500 0.000 0.000 0.713 238 K HN 0.386 nan 8.250 nan 0.000 0.442 239 G N 1.415 110.209 108.800 -0.009 0.000 2.418 239 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 239 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 239 G C 1.378 176.264 174.900 -0.024 0.000 1.158 239 G CA 0.779 45.867 45.100 -0.020 0.000 0.771 239 G HN 0.285 nan 8.290 nan 0.000 0.545 240 L N 0.762 121.984 121.223 -0.002 0.000 2.056 240 L HA 0.044 4.384 4.340 0.000 0.000 0.207 240 L C 2.966 179.837 176.870 0.002 0.000 1.078 240 L CA 1.287 56.135 54.840 0.014 0.000 0.749 240 L CB -0.612 41.471 42.059 0.039 0.000 0.901 240 L HN 0.088 nan 8.230 nan 0.000 0.433 241 V N -0.006 119.908 119.914 -0.000 0.000 2.287 241 V HA -0.289 3.831 4.120 0.000 0.000 0.248 241 V C 2.710 178.776 176.094 -0.048 0.000 1.053 241 V CA 1.774 64.069 62.300 -0.009 0.000 1.027 241 V CB -0.764 31.059 31.823 -0.001 0.000 0.646 241 V HN 0.411 nan 8.190 nan 0.000 0.447 242 K N 0.352 120.716 120.400 -0.060 0.000 2.097 242 K HA -0.213 4.107 4.320 0.000 0.000 0.206 242 K C 2.105 178.606 176.600 -0.165 0.000 1.049 242 K CA 1.611 57.842 56.287 -0.094 0.000 0.933 242 K CB -0.426 32.026 32.500 -0.081 0.000 0.717 242 K HN 0.505 nan 8.250 nan 0.000 0.442 243 K N 1.153 121.447 120.400 -0.176 0.000 2.026 243 K HA -0.095 4.225 4.320 0.000 0.000 0.208 243 K C 2.037 178.392 176.600 -0.408 0.000 1.048 243 K CA 1.073 57.161 56.287 -0.333 0.000 0.929 243 K CB 0.040 32.410 32.500 -0.218 0.000 0.713 243 K HN -0.142 nan 8.250 nan 0.000 0.439 244 V N 1.837 121.646 119.914 -0.175 0.000 2.343 244 V HA -0.267 3.853 4.120 0.000 0.000 0.247 244 V C 2.381 178.310 176.094 -0.275 0.000 1.051 244 V CA 1.932 64.119 62.300 -0.188 0.000 1.036 244 V CB -0.572 31.229 31.823 -0.036 0.000 0.654 244 V HN 0.439 nan 8.190 nan 0.000 0.451 245 Q N -0.285 119.407 119.800 -0.179 0.000 2.170 245 Q HA -0.155 4.186 4.340 0.000 0.000 0.203 245 Q C 2.393 178.289 176.000 -0.173 0.000 0.976 245 Q CA 1.654 57.372 55.803 -0.142 0.000 0.858 245 Q CB -0.367 28.316 28.738 -0.091 0.000 0.907 245 Q HN 0.693 nan 8.270 nan 0.000 0.433 246 A N 0.190 122.857 122.820 -0.254 0.000 1.968 246 A HA -0.106 4.214 4.320 0.000 0.000 0.217 246 A C 1.755 179.200 177.584 -0.231 0.000 1.169 246 A CA 0.812 52.694 52.037 -0.258 0.000 0.638 246 A CB -0.676 18.121 19.000 -0.338 0.000 0.812 246 A HN 0.331 nan 8.150 nan 0.000 0.446 247 F N -0.192 119.581 119.950 -0.296 0.000 2.186 247 F HA -0.116 4.411 4.527 0.000 0.000 0.299 247 F C 2.133 177.756 175.800 -0.295 0.000 1.090 247 F CA 0.716 58.496 58.000 -0.367 0.000 1.307 247 F CB -0.219 38.286 39.000 -0.825 0.000 1.019 247 F HN 0.120 nan 8.300 nan 0.000 0.489 248 L N -0.232 120.899 121.223 -0.155 0.000 2.042 248 L HA -0.256 4.084 4.340 0.000 0.000 0.210 248 L C 2.759 179.641 176.870 0.021 0.000 1.076 248 L CA 1.120 55.946 54.840 -0.025 0.000 0.749 248 L CB -0.809 41.232 42.059 -0.030 0.000 0.893 248 L HN 0.138 nan 8.230 nan 0.000 0.432 249 A N -0.324 122.489 122.820 -0.012 0.000 1.933 249 A HA -0.229 4.091 4.320 0.000 0.000 0.218 249 A C 2.138 179.740 177.584 0.029 0.000 1.175 249 A CA 1.686 53.724 52.037 0.001 0.000 0.628 249 A CB -0.400 18.585 19.000 -0.025 0.000 0.814 249 A HN 0.458 nan 8.150 nan 0.000 0.444 250 E N -0.944 119.288 120.200 0.053 0.000 2.106 250 E HA -0.154 4.196 4.350 0.000 0.000 0.192 250 E C 2.002 178.656 176.600 0.089 0.000 0.984 250 E CA 1.133 57.581 56.400 0.080 0.000 0.806 250 E CB -0.331 29.449 29.700 0.133 0.000 0.750 250 E HN 0.689 nan 8.360 nan 0.000 0.458 251 C N 1.336 120.703 119.300 0.112 0.000 2.429 251 C HA -0.114 4.346 4.460 0.000 0.000 0.277 251 C C 2.110 177.145 174.990 0.075 0.000 1.262 251 C CA 0.525 59.611 59.018 0.113 0.000 1.733 251 C CB -0.669 27.167 27.740 0.161 0.000 2.010 251 C HN 0.447 nan 8.230 nan 0.000 0.483 252 D N 0.324 120.761 120.400 0.061 0.000 2.178 252 D HA -0.091 4.549 4.640 0.000 0.000 0.201 252 D C 2.182 178.503 176.300 0.035 0.000 0.980 252 D CA 1.388 55.414 54.000 0.043 0.000 0.842 252 D CB -0.623 40.196 40.800 0.033 0.000 0.948 252 D HN 0.415 nan 8.370 nan 0.000 0.472 253 T N 0.437 115.012 114.554 0.036 0.000 2.788 253 T HA -0.076 4.274 4.350 0.000 0.000 0.268 253 T C 2.206 176.925 174.700 0.031 0.000 1.044 253 T CA 0.554 62.672 62.100 0.030 0.000 1.139 253 T CB -0.101 68.785 68.868 0.030 0.000 0.867 253 T HN -0.014 nan 8.240 nan 0.000 0.454 254 V N 1.491 121.429 119.914 0.039 0.000 2.307 254 V HA -0.119 4.001 4.120 0.000 0.000 0.245 254 V C 2.483 178.594 176.094 0.029 0.000 1.045 254 V CA 1.481 63.802 62.300 0.035 0.000 1.024 254 V CB -0.501 31.348 31.823 0.043 0.000 0.651 254 V HN 0.516 nan 8.190 nan 0.000 0.449 255 E N -0.094 120.126 120.200 0.032 0.000 2.209 255 E HA -0.264 4.086 4.350 0.000 0.000 0.196 255 E C 2.201 178.813 176.600 0.021 0.000 0.993 255 E CA 1.120 57.535 56.400 0.026 0.000 0.819 255 E CB -0.114 29.603 29.700 0.029 0.000 0.745 255 E HN 0.694 nan 8.360 nan 0.000 0.477 256 Q N -0.164 119.648 119.800 0.020 0.000 2.435 256 Q HA 0.018 4.358 4.340 0.000 0.000 0.207 256 Q C 1.352 177.360 176.000 0.014 0.000 0.956 256 Q CA 0.381 56.193 55.803 0.016 0.000 0.917 256 Q CB 0.221 28.968 28.738 0.015 0.000 0.997 256 Q HN 0.205 nan 8.270 nan 0.000 0.497 257 N N 0.474 119.183 118.700 0.015 0.000 2.205 257 N HA 0.145 4.885 4.740 0.000 0.000 0.201 257 N C 0.212 175.729 175.510 0.012 0.000 1.128 257 N CA 0.166 53.224 53.050 0.013 0.000 0.867 257 N CB 0.996 39.492 38.487 0.015 0.000 0.996 257 N HN 0.276 nan 8.380 nan 0.000 0.503 258 I N -3.395 117.182 120.570 0.013 0.000 2.846 258 I HA 0.373 4.543 4.170 0.000 0.000 0.307 258 I C 0.330 176.453 176.117 0.010 0.000 1.053 258 I CA -0.649 60.657 61.300 0.011 0.000 1.050 258 I CB 2.034 40.042 38.000 0.013 0.000 1.239 258 I HN -0.132 nan 8.210 nan 0.000 0.439 259 c N 3.050 121.655 118.600 0.008 0.000 4.356 259 c HA -0.184 4.386 4.570 0.000 0.000 0.296 259 c C 1.291 175.384 174.090 0.006 0.000 1.424 259 c CA 1.380 57.713 56.329 0.007 0.000 2.000 259 c CB -3.350 39.165 42.510 0.008 0.000 1.262 259 c HN 1.126 nan 8.230 nan 0.000 0.789 260 Q N -2.980 116.824 119.800 0.006 0.000 6.098 260 Q HA -0.245 4.095 4.340 0.000 0.000 0.299 260 Q C 0.325 176.329 176.000 0.006 0.000 2.066 260 Q CA 3.021 58.828 55.803 0.005 0.000 0.422 260 Q CB -1.044 27.697 28.738 0.004 0.000 0.176 260 Q HN 1.731 nan 8.270 nan 0.000 0.716 261 E N 0.000 120.205 120.200 0.008 0.000 2.725 261 E HA 0.000 4.350 4.350 0.000 0.000 0.291 261 E CA 0.000 56.405 56.400 0.009 0.000 0.976 261 E CB 0.000 29.704 29.700 0.007 0.000 0.812 261 E HN 0.000 nan 8.360 nan 0.000 0.440