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 2ozf_1_A DATA FIRST_RESID 148 DATA SEQUENCE SMLRPRLCTM KKGPSGYGFN LHSDKSKPGQ FIRSVDPDSP AEASGLRAQD DATA SEQUENCE RIVEVNGVCM EGKQHGDVVS AIRAGGDETK LLVVDRETET SL 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 148 S HA 0.000 nan 4.470 nan 0.000 0.327 148 S C 0.000 174.602 174.600 0.004 0.000 1.055 148 S CA 0.000 58.204 58.200 0.007 0.000 1.107 148 S CB 0.000 63.205 63.200 0.009 0.000 0.593 149 M N 2.607 122.208 119.600 0.003 0.000 2.243 149 M HA 0.370 4.850 4.480 -0.001 0.000 0.341 149 M C 1.961 178.260 176.300 -0.002 0.000 1.130 149 M CA 0.067 55.366 55.300 -0.001 0.000 1.162 149 M CB 0.621 33.218 32.600 -0.005 0.000 1.497 149 M HN 1.071 nan 8.290 nan 0.000 0.456 150 L N 2.491 123.712 121.223 -0.004 0.000 2.418 150 L HA 0.138 4.477 4.340 -0.001 0.000 0.218 150 L C 0.972 177.839 176.870 -0.006 0.000 1.125 150 L CA 1.315 56.153 54.840 -0.004 0.000 0.835 150 L CB -1.070 40.987 42.059 -0.004 0.000 0.953 150 L HN 0.877 nan 8.230 nan 0.000 0.454 151 R N -1.631 118.864 120.500 -0.008 0.000 2.739 151 R HA 0.673 5.013 4.340 -0.001 0.000 0.271 151 R C -3.224 173.067 176.300 -0.016 0.000 1.010 151 R CA -1.859 54.234 56.100 -0.012 0.000 0.897 151 R CB -0.039 30.254 30.300 -0.012 0.000 1.236 151 R HN 0.009 nan 8.270 nan 0.000 0.466 152 P HA 0.070 nan 4.420 nan 0.000 0.269 152 P C -1.081 176.201 177.300 -0.030 0.000 1.215 152 P CA -0.462 62.622 63.100 -0.027 0.000 0.780 152 P CB 0.581 32.262 31.700 -0.032 0.000 0.898 153 R N 2.035 122.512 120.500 -0.037 0.000 2.393 153 R HA 0.477 4.816 4.340 -0.001 0.000 0.310 153 R C -1.168 175.101 176.300 -0.053 0.000 0.968 153 R CA -0.927 55.149 56.100 -0.040 0.000 0.867 153 R CB 0.481 30.756 30.300 -0.041 0.000 1.124 153 R HN 0.330 nan 8.270 nan 0.000 0.450 154 L N 5.521 126.715 121.223 -0.048 0.000 2.260 154 L HA 0.344 4.683 4.340 -0.001 0.000 0.289 154 L C -1.277 175.555 176.870 -0.063 0.000 1.057 154 L CA -0.116 54.690 54.840 -0.056 0.000 0.811 154 L CB 0.875 42.908 42.059 -0.044 0.000 1.184 154 L HN 0.690 nan 8.230 nan 0.000 0.429 155 C N 3.543 122.790 119.300 -0.087 0.000 2.251 155 C HA 0.572 5.032 4.460 -0.001 0.000 0.323 155 C C 0.394 175.322 174.990 -0.102 0.000 1.241 155 C CA -0.570 58.389 59.018 -0.098 0.000 1.601 155 C CB 0.131 27.787 27.740 -0.140 0.000 2.251 155 C HN 0.826 nan 8.230 nan 0.000 0.488 156 T N 6.294 120.808 114.554 -0.067 0.000 2.794 156 T HA 0.728 5.078 4.350 -0.001 0.000 0.280 156 T C -0.232 174.452 174.700 -0.027 0.000 0.987 156 T CA -0.243 61.826 62.100 -0.051 0.000 0.993 156 T CB 0.790 69.643 68.868 -0.025 0.000 0.939 156 T HN 0.790 nan 8.240 nan 0.000 0.449 157 M N 1.451 121.040 119.600 -0.019 0.000 2.470 157 M HA 0.645 5.124 4.480 -0.001 0.000 0.285 157 M C -1.466 174.947 176.300 0.187 0.000 1.213 157 M CA -1.157 54.182 55.300 0.064 0.000 0.901 157 M CB 2.614 35.246 32.600 0.052 0.000 1.718 157 M HN 0.325 nan 8.290 nan 0.000 0.469 158 K N 1.915 122.459 120.400 0.238 0.000 2.270 158 K HA 0.511 4.830 4.320 -0.001 0.000 0.255 158 K C -0.989 175.743 176.600 0.220 0.000 0.936 158 K CA -0.663 55.772 56.287 0.247 0.000 0.809 158 K CB 2.082 34.652 32.500 0.118 0.000 1.131 158 K HN 0.789 nan 8.250 nan 0.000 0.427 159 K N 1.561 121.985 120.400 0.039 0.000 2.448 159 K HA 0.073 4.393 4.320 -0.001 0.000 0.278 159 K C 0.454 177.004 176.600 -0.083 0.000 1.009 159 K CA -0.049 56.103 56.287 -0.226 0.000 0.995 159 K CB 0.840 33.097 32.500 -0.404 0.000 0.917 159 K HN 0.774 nan 8.250 nan 0.000 0.481 160 G N 2.366 111.124 108.800 -0.071 0.000 2.583 160 G HA2 0.178 4.137 3.960 -0.001 0.000 0.280 160 G HA3 0.178 4.137 3.960 -0.001 0.000 0.280 160 G C -1.654 173.206 174.900 -0.067 0.000 1.376 160 G CA -0.998 44.077 45.100 -0.042 0.000 1.043 160 G HN 0.361 nan 8.290 nan 0.000 0.538 161 P HA 0.006 nan 4.420 nan 0.000 0.219 161 P C 1.304 178.571 177.300 -0.055 0.000 1.146 161 P CA 1.122 64.195 63.100 -0.045 0.000 0.808 161 P CB 0.289 31.973 31.700 -0.027 0.000 0.779 162 S N -1.353 114.314 115.700 -0.055 0.000 2.575 162 S HA 0.493 4.963 4.470 -0.001 0.000 0.237 162 S C 0.932 175.477 174.600 -0.093 0.000 0.975 162 S CA 0.183 58.348 58.200 -0.058 0.000 0.960 162 S CB -0.086 63.094 63.200 -0.032 0.000 0.822 162 S HN 0.437 nan 8.310 nan 0.000 0.472 163 G N 1.415 110.125 108.800 -0.150 0.000 2.542 163 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.235 163 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.235 163 G C 0.085 174.846 174.900 -0.232 0.000 1.286 163 G CA 0.028 44.960 45.100 -0.279 0.000 0.904 163 G HN 0.287 nan 8.290 nan 0.000 0.577 164 Y N 1.111 121.406 120.300 -0.009 0.000 2.365 164 Y HA 0.349 4.898 4.550 -0.001 0.000 0.293 164 Y C 2.560 178.531 175.900 0.119 0.000 1.119 164 Y CA 1.663 59.817 58.100 0.090 0.000 1.203 164 Y CB -0.153 38.446 38.460 0.232 0.000 1.026 164 Y HN 2.099 nan 8.280 nan 0.000 0.549 165 G N 0.253 109.150 108.800 0.163 0.000 2.207 165 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 165 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 165 G C -0.331 174.714 174.900 0.241 0.000 1.053 165 G CA 0.016 45.202 45.100 0.144 0.000 0.764 165 G HN 0.432 nan 8.290 nan 0.000 0.495 166 F N -1.565 118.441 119.950 0.093 0.000 2.626 166 F HA 0.839 5.365 4.527 -0.001 0.000 0.311 166 F C -0.733 175.104 175.800 0.062 0.000 1.088 166 F CA -2.153 55.885 58.000 0.063 0.000 0.949 166 F CB 1.049 40.083 39.000 0.055 0.000 1.322 166 F HN -0.066 nan 8.300 nan 0.000 0.461 167 N N 1.523 120.334 118.700 0.184 0.000 2.372 167 N HA 0.599 5.338 4.740 -0.001 0.000 0.291 167 N C -1.803 173.867 175.510 0.266 0.000 1.024 167 N CA -0.486 52.619 53.050 0.091 0.000 0.873 167 N CB 1.931 40.429 38.487 0.019 0.000 1.206 167 N HN 0.759 nan 8.380 nan 0.000 0.486 168 L N 2.875 124.267 121.223 0.282 0.000 2.329 168 L HA 0.581 4.920 4.340 -0.001 0.000 0.279 168 L C -0.606 176.554 176.870 0.484 0.000 1.014 168 L CA -0.366 54.723 54.840 0.414 0.000 0.814 168 L CB 0.715 43.009 42.059 0.391 0.000 1.257 168 L HN 0.833 nan 8.230 nan 0.000 0.424 169 H N 0.555 119.809 119.070 0.307 0.000 3.037 169 H HA 0.669 5.224 4.556 -0.001 0.000 0.355 169 H C -1.133 174.348 175.328 0.255 0.000 1.263 169 H CA -1.046 55.126 56.048 0.207 0.000 1.129 169 H CB 1.071 30.895 29.762 0.104 0.000 1.861 169 H HN 0.509 nan 8.280 nan 0.000 0.546 170 S N 0.754 116.512 115.700 0.096 0.000 2.614 170 S HA 0.051 4.520 4.470 -0.001 0.000 0.265 170 S C -0.382 174.115 174.600 -0.170 0.000 1.303 170 S CA -0.587 57.632 58.200 0.032 0.000 1.000 170 S CB 0.829 64.034 63.200 0.010 0.000 0.935 170 S HN 0.643 nan 8.310 nan 0.000 0.551 171 D N 0.212 120.572 120.400 -0.067 0.000 2.248 171 D HA 0.194 4.833 4.640 -0.001 0.000 0.246 171 D C 0.592 176.845 176.300 -0.077 0.000 1.027 171 D CA -0.494 53.397 54.000 -0.181 0.000 0.853 171 D CB 1.225 41.856 40.800 -0.283 0.000 1.243 171 D HN 0.614 nan 8.370 nan 0.000 0.462 172 K N 0.642 120.991 120.400 -0.085 0.000 2.296 172 K HA -0.052 4.267 4.320 -0.001 0.000 0.200 172 K C 1.190 177.772 176.600 -0.031 0.000 1.048 172 K CA 1.116 57.377 56.287 -0.044 0.000 0.966 172 K CB 0.123 32.599 32.500 -0.039 0.000 0.754 172 K HN 0.212 nan 8.250 nan 0.000 0.466 173 S N 0.146 115.819 115.700 -0.045 0.000 2.520 173 S HA 0.093 4.562 4.470 -0.001 0.000 0.219 173 S C 0.160 174.754 174.600 -0.009 0.000 1.028 173 S CA -0.604 57.578 58.200 -0.030 0.000 0.921 173 S CB -0.160 63.013 63.200 -0.044 0.000 0.844 173 S HN 0.427 nan 8.310 nan 0.000 0.495 174 K N 0.962 121.366 120.400 0.006 0.000 2.508 174 K HA 0.643 4.962 4.320 -0.001 0.000 0.260 174 K C -3.511 173.180 176.600 0.151 0.000 0.949 174 K CA -2.122 54.206 56.287 0.069 0.000 0.834 174 K CB 1.366 33.911 32.500 0.074 0.000 1.365 174 K HN -0.119 nan 8.250 nan 0.000 0.437 175 P HA 0.326 nan 4.420 nan 0.000 0.274 175 P C 0.062 177.431 177.300 0.115 0.000 1.237 175 P CA 0.435 63.598 63.100 0.104 0.000 0.793 175 P CB 0.855 32.586 31.700 0.050 0.000 0.977 176 G N 0.699 109.512 108.800 0.021 0.000 2.541 176 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.686 176 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.686 176 G C -1.642 173.136 174.900 -0.204 0.000 1.286 176 G CA -0.794 44.197 45.100 -0.182 0.000 0.894 176 G HN 0.558 nan 8.290 nan 0.000 0.575 177 Q N -0.429 119.167 119.800 -0.340 0.000 2.322 177 Q HA 0.706 5.045 4.340 -0.001 0.000 0.265 177 Q C -0.927 174.885 176.000 -0.313 0.000 0.985 177 Q CA -0.233 55.491 55.803 -0.132 0.000 0.849 177 Q CB 1.680 30.421 28.738 0.005 0.000 1.274 177 Q HN 0.402 nan 8.270 nan 0.000 0.449 178 F N 1.319 121.349 119.950 0.133 0.000 2.522 178 F HA 0.478 5.005 4.527 0.000 0.000 0.324 178 F C 0.655 176.626 175.800 0.285 0.000 1.077 178 F CA -1.215 56.882 58.000 0.161 0.000 0.944 178 F CB 1.567 40.635 39.000 0.114 0.000 1.175 178 F HN 0.423 nan 8.300 nan 0.000 0.468 179 I N 3.414 124.194 120.570 0.349 0.000 2.379 179 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 179 I C 1.184 177.431 176.117 0.216 0.000 1.063 179 I CA -0.131 61.321 61.300 0.253 0.000 1.351 179 I CB 0.869 38.917 38.000 0.079 0.000 1.410 179 I HN 0.808 nan 8.210 nan 0.000 0.505 180 R N 4.839 125.377 120.500 0.063 0.000 2.073 180 R HA 0.012 4.351 4.340 -0.001 0.000 0.229 180 R C 0.094 176.364 176.300 -0.049 0.000 1.120 180 R CA 1.385 57.351 56.100 -0.222 0.000 0.967 180 R CB 0.147 30.073 30.300 -0.625 0.000 0.862 180 R HN 0.885 nan 8.270 nan 0.000 0.436 181 S N -1.808 113.909 115.700 0.028 0.000 2.565 181 S HA 0.508 4.977 4.470 -0.001 0.000 0.269 181 S C -1.191 173.477 174.600 0.114 0.000 1.153 181 S CA -1.127 57.102 58.200 0.048 0.000 0.835 181 S CB 2.403 65.613 63.200 0.017 0.000 1.122 181 S HN -0.114 nan 8.310 nan 0.000 0.462 182 V N 1.917 121.888 119.914 0.095 0.000 2.525 182 V HA 0.450 4.569 4.120 -0.001 0.000 0.299 182 V C -1.086 175.059 176.094 0.085 0.000 1.034 182 V CA -0.725 61.646 62.300 0.119 0.000 0.863 182 V CB 1.689 33.563 31.823 0.085 0.000 0.999 182 V HN 0.952 nan 8.190 nan 0.000 0.423 183 D N 6.412 126.869 120.400 0.095 0.000 2.382 183 D HA 0.265 4.905 4.640 -0.001 0.000 0.245 183 D C -2.188 174.145 176.300 0.055 0.000 1.120 183 D CA -1.076 52.963 54.000 0.063 0.000 0.890 183 D CB 1.091 41.927 40.800 0.059 0.000 1.201 183 D HN 0.310 nan 8.370 nan 0.000 0.433 184 P HA 0.030 nan 4.420 nan 0.000 0.271 184 P C -0.265 177.055 177.300 0.034 0.000 1.218 184 P CA -0.026 63.094 63.100 0.033 0.000 0.780 184 P CB 0.611 32.325 31.700 0.024 0.000 0.901 185 D N -1.518 118.902 120.400 0.032 0.000 2.945 185 D HA -0.125 4.514 4.640 -0.001 0.000 0.225 185 D C 0.206 176.529 176.300 0.039 0.000 1.158 185 D CA 1.210 55.228 54.000 0.031 0.000 0.805 185 D CB -1.840 38.974 40.800 0.023 0.000 1.098 185 D HN 0.592 nan 8.370 nan 0.000 0.426 186 S N -1.567 114.165 115.700 0.054 0.000 2.690 186 S HA 0.617 5.086 4.470 -0.001 0.000 0.291 186 S C -1.767 172.886 174.600 0.089 0.000 1.138 186 S CA -1.260 56.986 58.200 0.076 0.000 1.013 186 S CB 2.803 66.064 63.200 0.103 0.000 1.053 186 S HN -0.311 nan 8.310 nan 0.000 0.539 187 P HA -0.056 nan 4.420 nan 0.000 0.215 187 P C 1.570 178.949 177.300 0.131 0.000 1.153 187 P CA 1.967 65.148 63.100 0.135 0.000 0.853 187 P CB -0.232 31.592 31.700 0.206 0.000 0.788 188 A N -0.141 122.787 122.820 0.180 0.000 1.877 188 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 188 A C 2.352 179.968 177.584 0.053 0.000 1.186 188 A CA 1.889 54.002 52.037 0.127 0.000 0.620 188 A CB -1.344 17.809 19.000 0.256 0.000 0.822 188 A HN 0.211 nan 8.150 nan 0.000 0.443 189 E N -0.124 120.117 120.200 0.068 0.000 2.051 189 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 189 E C 2.101 178.716 176.600 0.025 0.000 0.991 189 E CA 1.114 57.538 56.400 0.040 0.000 0.799 189 E CB -0.281 29.445 29.700 0.044 0.000 0.748 189 E HN 0.522 nan 8.360 nan 0.000 0.449 190 A N 0.798 123.638 122.820 0.034 0.000 2.019 190 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 190 A C 2.265 179.856 177.584 0.012 0.000 1.164 190 A CA 1.848 53.899 52.037 0.024 0.000 0.644 190 A CB -0.668 18.351 19.000 0.032 0.000 0.805 190 A HN 0.437 nan 8.150 nan 0.000 0.449 191 S N -1.798 113.905 115.700 0.006 0.000 2.515 191 S HA 0.313 4.782 4.470 -0.001 0.000 0.231 191 S C 1.472 176.054 174.600 -0.030 0.000 0.987 191 S CA 1.233 59.423 58.200 -0.017 0.000 0.936 191 S CB -0.391 62.786 63.200 -0.038 0.000 0.766 191 S HN 1.954 nan 8.310 nan 0.000 0.528 192 G N 0.228 109.014 108.800 -0.024 0.000 2.141 192 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.231 192 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.231 192 G C -0.179 174.696 174.900 -0.041 0.000 0.984 192 G CA 0.064 45.148 45.100 -0.026 0.000 0.660 192 G HN 0.643 nan 8.290 nan 0.000 0.525 193 L N 1.024 122.209 121.223 -0.063 0.000 2.456 193 L HA 0.701 5.040 4.340 -0.001 0.000 0.272 193 L C 0.765 177.606 176.870 -0.049 0.000 1.189 193 L CA 0.183 54.965 54.840 -0.096 0.000 0.846 193 L CB 0.406 42.356 42.059 -0.182 0.000 1.111 193 L HN 0.317 nan 8.230 nan 0.000 0.475 194 R N 3.432 123.910 120.500 -0.038 0.000 2.795 194 R HA 0.708 5.048 4.340 -0.001 0.000 0.275 194 R C -0.759 175.552 176.300 0.018 0.000 0.981 194 R CA -0.909 55.190 56.100 -0.003 0.000 0.917 194 R CB 1.517 31.820 30.300 0.005 0.000 1.202 194 R HN 0.810 nan 8.270 nan 0.000 0.469 195 A N 1.587 124.429 122.820 0.036 0.000 2.565 195 A HA -0.013 4.306 4.320 -0.001 0.000 0.237 195 A C 0.339 177.972 177.584 0.082 0.000 1.053 195 A CA 0.598 52.672 52.037 0.061 0.000 0.755 195 A CB 0.011 19.040 19.000 0.048 0.000 0.980 195 A HN 0.976 nan 8.150 nan 0.000 0.506 196 Q N -0.699 119.185 119.800 0.141 0.000 2.342 196 Q HA -0.164 4.175 4.340 -0.001 0.000 0.196 196 Q C -0.558 175.584 176.000 0.236 0.000 0.629 196 Q CA 1.155 57.072 55.803 0.190 0.000 1.365 196 Q CB -1.498 27.300 28.738 0.101 0.000 1.406 196 Q HN 0.924 nan 8.270 nan 0.000 0.840 197 D N 0.899 121.385 120.400 0.144 0.000 2.423 197 D HA 0.118 4.757 4.640 -0.001 0.000 0.238 197 D C 0.286 176.639 176.300 0.090 0.000 1.142 197 D CA 0.367 54.417 54.000 0.085 0.000 0.884 197 D CB 0.482 41.278 40.800 -0.007 0.000 1.199 197 D HN 0.143 nan 8.370 nan 0.000 0.438 198 R N 2.146 122.627 120.500 -0.032 0.000 2.445 198 R HA 0.421 4.760 4.340 -0.001 0.000 0.308 198 R C -0.432 175.737 176.300 -0.218 0.000 0.961 198 R CA -0.668 55.259 56.100 -0.288 0.000 0.862 198 R CB 0.636 30.692 30.300 -0.405 0.000 1.144 198 R HN 0.390 nan 8.270 nan 0.000 0.447 199 I N 6.195 126.626 120.570 -0.232 0.000 2.452 199 I HA 0.010 4.179 4.170 -0.001 0.000 0.287 199 I C 1.348 177.376 176.117 -0.148 0.000 1.079 199 I CA -0.188 61.015 61.300 -0.161 0.000 1.387 199 I CB 1.515 39.438 38.000 -0.128 0.000 1.404 199 I HN 0.628 nan 8.210 nan 0.000 0.522 200 V N 1.768 121.614 119.914 -0.113 0.000 3.379 200 V HA 0.342 4.461 4.120 -0.001 0.000 0.249 200 V C 0.527 176.579 176.094 -0.070 0.000 1.184 200 V CA 0.377 62.623 62.300 -0.090 0.000 1.106 200 V CB -0.173 31.605 31.823 -0.076 0.000 0.826 200 V HN 0.724 nan 8.190 nan 0.000 0.465 201 E N -0.106 120.052 120.200 -0.070 0.000 2.356 201 E HA 0.690 5.039 4.350 -0.001 0.000 0.275 201 E C -1.834 174.729 176.600 -0.062 0.000 0.904 201 E CA -0.730 55.635 56.400 -0.057 0.000 0.757 201 E CB 3.224 32.895 29.700 -0.048 0.000 1.232 201 E HN 0.077 nan 8.360 nan 0.000 0.442 202 V N 3.151 123.035 119.914 -0.050 0.000 2.407 202 V HA 0.202 4.322 4.120 -0.001 0.000 0.291 202 V C -0.156 175.917 176.094 -0.036 0.000 1.018 202 V CA -0.954 61.318 62.300 -0.048 0.000 0.842 202 V CB 1.137 32.938 31.823 -0.037 0.000 0.996 202 V HN 0.753 nan 8.190 nan 0.000 0.426 203 N N 4.116 122.793 118.700 -0.038 0.000 2.727 203 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 203 N C 1.208 176.705 175.510 -0.023 0.000 1.048 203 N CA 1.495 54.529 53.050 -0.026 0.000 0.714 203 N CB -1.083 37.395 38.487 -0.014 0.000 0.959 203 N HN 1.545 nan 8.380 nan 0.000 0.544 204 G N -2.950 105.834 108.800 -0.028 0.000 2.179 204 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.260 204 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.260 204 G C 0.040 174.927 174.900 -0.023 0.000 0.977 204 G CA 0.389 45.474 45.100 -0.025 0.000 0.641 204 G HN 0.506 nan 8.290 nan 0.000 0.533 205 V N 1.116 121.015 119.914 -0.024 0.000 2.439 205 V HA 0.478 4.598 4.120 -0.001 0.000 0.282 205 V C 1.420 177.497 176.094 -0.027 0.000 1.039 205 V CA -0.569 61.718 62.300 -0.022 0.000 0.913 205 V CB 1.322 33.134 31.823 -0.018 0.000 0.983 205 V HN 0.611 nan 8.190 nan 0.000 0.460 206 C N 7.371 126.656 119.300 -0.025 0.000 2.633 206 C HA 0.114 4.573 4.460 -0.001 0.000 0.415 206 C C 1.503 176.474 174.990 -0.031 0.000 1.393 206 C CA -0.210 58.791 59.018 -0.029 0.000 1.700 206 C CB -0.586 27.140 27.740 -0.024 0.000 2.541 206 C HN 0.873 nan 8.230 nan 0.000 0.603 207 M N 3.848 123.424 119.600 -0.040 0.000 2.453 207 M HA 0.178 4.657 4.480 -0.001 0.000 0.239 207 M C 0.741 177.016 176.300 -0.041 0.000 1.151 207 M CA 0.262 55.537 55.300 -0.042 0.000 0.989 207 M CB -1.031 31.536 32.600 -0.055 0.000 1.548 207 M HN 0.817 nan 8.290 nan 0.000 0.479 208 E N 0.583 120.761 120.200 -0.036 0.000 2.415 208 E HA 0.225 4.574 4.350 -0.001 0.000 0.263 208 E C 1.137 177.724 176.600 -0.021 0.000 0.995 208 E CA 0.945 57.327 56.400 -0.031 0.000 0.915 208 E CB 0.389 30.074 29.700 -0.025 0.000 0.951 208 E HN 0.611 nan 8.360 nan 0.000 0.449 209 G N 4.091 112.881 108.800 -0.017 0.000 2.205 209 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.261 209 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.261 209 G C -0.062 174.836 174.900 -0.003 0.000 0.980 209 G CA 0.396 45.492 45.100 -0.007 0.000 0.632 209 G HN 0.531 nan 8.290 nan 0.000 0.533 210 K N 1.028 121.422 120.400 -0.010 0.000 2.249 210 K HA 0.399 4.719 4.320 -0.001 0.000 0.280 210 K C 0.483 177.087 176.600 0.007 0.000 1.033 210 K CA -0.451 55.833 56.287 -0.005 0.000 0.946 210 K CB 0.810 33.300 32.500 -0.015 0.000 1.005 210 K HN 0.197 nan 8.250 nan 0.000 0.469 211 Q N 1.096 120.909 119.800 0.023 0.000 2.316 211 Q HA 0.002 4.341 4.340 -0.001 0.000 0.215 211 Q C 1.172 177.216 176.000 0.074 0.000 1.020 211 Q CA -0.000 55.836 55.803 0.055 0.000 0.970 211 Q CB 0.359 29.132 28.738 0.058 0.000 1.187 211 Q HN 0.652 nan 8.270 nan 0.000 0.546 212 H N 0.685 119.771 119.070 0.027 0.000 2.289 212 H HA -0.179 4.376 4.556 -0.001 0.000 0.294 212 H C 1.755 177.106 175.328 0.037 0.000 1.095 212 H CA 2.631 58.703 56.048 0.041 0.000 1.256 212 H CB -0.297 29.497 29.762 0.053 0.000 1.359 212 H HN 0.806 nan 8.280 nan 0.000 0.487 213 G N -0.434 108.403 108.800 0.061 0.000 2.432 213 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 213 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 213 G C 1.320 176.196 174.900 -0.041 0.000 1.135 213 G CA 0.920 46.019 45.100 -0.002 0.000 0.767 213 G HN 0.446 nan 8.290 nan 0.000 0.550 214 D N 0.285 120.672 120.400 -0.022 0.000 2.123 214 D HA -0.063 4.576 4.640 -0.001 0.000 0.200 214 D C 2.782 179.057 176.300 -0.042 0.000 0.976 214 D CA 0.633 54.621 54.000 -0.021 0.000 0.831 214 D CB -0.198 40.597 40.800 -0.008 0.000 0.974 214 D HN 0.218 nan 8.370 nan 0.000 0.469 215 V N 0.980 120.854 119.914 -0.067 0.000 2.358 215 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 215 V C 2.719 178.764 176.094 -0.082 0.000 1.047 215 V CA 0.892 63.149 62.300 -0.071 0.000 1.035 215 V CB -0.461 31.318 31.823 -0.074 0.000 0.658 215 V HN 0.031 nan 8.190 nan 0.000 0.452 216 V N -0.021 119.798 119.914 -0.157 0.000 2.332 216 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 216 V C 2.597 178.664 176.094 -0.045 0.000 1.055 216 V CA 2.427 64.654 62.300 -0.122 0.000 1.038 216 V CB -0.742 30.965 31.823 -0.194 0.000 0.651 216 V HN 0.552 nan 8.190 nan 0.000 0.450 217 S N -0.015 115.661 115.700 -0.040 0.000 2.368 217 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 217 S C 2.229 176.828 174.600 -0.002 0.000 1.030 217 S CA 1.422 59.614 58.200 -0.013 0.000 0.999 217 S CB -0.508 62.686 63.200 -0.011 0.000 0.844 217 S HN 0.663 nan 8.310 nan 0.000 0.459 218 A N 1.436 124.251 122.820 -0.009 0.000 1.908 218 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 218 A C 2.065 179.657 177.584 0.013 0.000 1.181 218 A CA 1.326 53.362 52.037 -0.002 0.000 0.627 218 A CB -0.748 18.245 19.000 -0.012 0.000 0.818 218 A HN 0.495 nan 8.150 nan 0.000 0.445 219 I N -0.959 119.623 120.570 0.021 0.000 2.226 219 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 219 I C 2.771 178.944 176.117 0.093 0.000 1.100 219 I CA 1.414 62.749 61.300 0.058 0.000 1.374 219 I CB -0.326 37.729 38.000 0.091 0.000 1.057 219 I HN 0.286 nan 8.210 nan 0.000 0.413 220 R N 0.664 121.203 120.500 0.066 0.000 2.115 220 R HA -0.064 4.276 4.340 -0.001 0.000 0.230 220 R C 2.391 178.721 176.300 0.051 0.000 1.111 220 R CA 1.259 57.397 56.100 0.063 0.000 0.976 220 R CB -0.403 29.916 30.300 0.030 0.000 0.870 220 R HN 0.345 nan 8.270 nan 0.000 0.445 221 A N 0.761 123.603 122.820 0.036 0.000 2.070 221 A HA -0.063 4.256 4.320 -0.001 0.000 0.220 221 A C 2.125 179.729 177.584 0.034 0.000 1.159 221 A CA 1.519 53.572 52.037 0.027 0.000 0.656 221 A CB -0.630 18.380 19.000 0.016 0.000 0.800 221 A HN 0.446 nan 8.150 nan 0.000 0.453 222 G N -1.796 107.034 108.800 0.050 0.000 2.848 222 G HA2 0.385 4.344 3.960 -0.001 0.000 0.208 222 G HA3 0.385 4.344 3.960 -0.001 0.000 0.208 222 G C 1.160 176.104 174.900 0.073 0.000 1.152 222 G CA 0.708 45.842 45.100 0.056 0.000 0.789 222 G HN 1.494 nan 8.290 nan 0.000 0.531 223 G N 0.683 109.526 108.800 0.071 0.000 2.536 223 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.277 223 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.277 223 G C 0.588 175.534 174.900 0.076 0.000 1.155 223 G CA 0.392 45.525 45.100 0.056 0.000 0.960 223 G HN 0.222 nan 8.290 nan 0.000 0.544 224 D N 2.171 122.610 120.400 0.067 0.000 2.349 224 D HA 0.405 5.044 4.640 -0.001 0.000 0.214 224 D C 0.633 177.036 176.300 0.171 0.000 1.063 224 D CA 1.009 55.041 54.000 0.054 0.000 0.847 224 D CB 0.563 41.372 40.800 0.014 0.000 0.933 224 D HN 0.368 nan 8.370 nan 0.000 0.513 225 E N -0.908 119.422 120.200 0.217 0.000 2.343 225 E HA 0.590 4.940 4.350 -0.001 0.000 0.270 225 E C -0.562 176.143 176.600 0.176 0.000 0.895 225 E CA -0.811 55.730 56.400 0.236 0.000 0.767 225 E CB 3.002 32.772 29.700 0.116 0.000 1.248 225 E HN -0.047 nan 8.360 nan 0.000 0.440 226 T N 0.875 115.438 114.554 0.014 0.000 2.900 226 T HA 0.517 4.866 4.350 -0.001 0.000 0.303 226 T C -1.544 173.082 174.700 -0.124 0.000 1.142 226 T CA -0.737 61.298 62.100 -0.109 0.000 1.007 226 T CB 1.071 69.773 68.868 -0.276 0.000 1.156 226 T HN 0.303 nan 8.240 nan 0.000 0.490 227 K N 3.755 124.097 120.400 -0.095 0.000 2.559 227 K HA 0.494 4.814 4.320 -0.001 0.000 0.249 227 K C -0.936 175.601 176.600 -0.104 0.000 0.958 227 K CA -0.533 55.700 56.287 -0.089 0.000 0.901 227 K CB 1.348 33.816 32.500 -0.053 0.000 1.124 227 K HN 0.430 nan 8.250 nan 0.000 0.437 228 L N 4.344 125.484 121.223 -0.139 0.000 2.272 228 L HA 0.377 4.716 4.340 -0.001 0.000 0.289 228 L C -0.479 176.320 176.870 -0.119 0.000 1.032 228 L CA -1.115 53.638 54.840 -0.146 0.000 0.810 228 L CB 0.826 42.749 42.059 -0.227 0.000 1.205 228 L HN 0.349 nan 8.230 nan 0.000 0.422 229 L N 5.905 127.071 121.223 -0.095 0.000 2.281 229 L HA 0.488 4.827 4.340 -0.001 0.000 0.285 229 L C -0.135 176.681 176.870 -0.089 0.000 1.074 229 L CA -0.051 54.741 54.840 -0.080 0.000 0.817 229 L CB 1.386 43.408 42.059 -0.062 0.000 1.168 229 L HN 0.410 nan 8.230 nan 0.000 0.434 230 V N 4.214 124.077 119.914 -0.085 0.000 2.914 230 V HA 0.929 5.048 4.120 -0.001 0.000 0.314 230 V C -0.542 175.516 176.094 -0.059 0.000 1.084 230 V CA -0.495 61.753 62.300 -0.086 0.000 0.963 230 V CB 1.766 33.529 31.823 -0.100 0.000 1.025 230 V HN 0.688 nan 8.190 nan 0.000 0.432 231 V N 0.095 119.978 119.914 -0.052 0.000 3.126 231 V HA 0.810 4.929 4.120 -0.001 0.000 0.314 231 V C -0.120 175.976 176.094 0.003 0.000 1.138 231 V CA 0.117 62.403 62.300 -0.025 0.000 1.034 231 V CB 2.050 33.860 31.823 -0.023 0.000 1.075 231 V HN 1.067 nan 8.190 nan 0.000 0.442 232 D N -0.502 119.910 120.400 0.020 0.000 2.513 232 D HA 0.321 4.960 4.640 -0.001 0.000 0.222 232 D C 0.427 176.761 176.300 0.057 0.000 1.210 232 D CA -0.216 53.811 54.000 0.045 0.000 0.825 232 D CB 0.447 41.264 40.800 0.029 0.000 1.037 232 D HN 0.426 nan 8.370 nan 0.000 0.506 233 R N -0.148 120.384 120.500 0.053 0.000 2.766 233 R HA 0.383 4.723 4.340 -0.001 0.000 0.270 233 R C -0.862 175.471 176.300 0.056 0.000 1.035 233 R CA -0.666 55.466 56.100 0.053 0.000 0.911 233 R CB 0.634 30.953 30.300 0.031 0.000 1.243 233 R HN -0.094 nan 8.270 nan 0.000 0.460 234 E N 0.368 120.600 120.200 0.053 0.000 2.398 234 E HA 0.102 4.451 4.350 -0.001 0.000 0.263 234 E C 0.594 177.209 176.600 0.026 0.000 1.046 234 E CA 0.590 57.018 56.400 0.046 0.000 0.908 234 E CB 0.611 30.336 29.700 0.042 0.000 0.963 234 E HN 0.654 nan 8.360 nan 0.000 0.431 235 T N -1.075 113.490 114.554 0.018 0.000 3.004 235 T HA 0.236 4.585 4.350 -0.001 0.000 0.266 235 T C 0.231 174.934 174.700 0.005 0.000 0.986 235 T CA -0.437 61.667 62.100 0.007 0.000 0.902 235 T CB 0.253 69.120 68.868 -0.002 0.000 1.118 235 T HN 0.376 nan 8.240 nan 0.000 0.522 236 E N 0.465 120.670 120.200 0.010 0.000 2.343 236 E HA 0.545 4.895 4.350 -0.001 0.000 0.278 236 E C -1.765 174.842 176.600 0.011 0.000 0.910 236 E CA -0.580 55.824 56.400 0.007 0.000 0.757 236 E CB 2.099 31.801 29.700 0.004 0.000 1.218 236 E HN 0.117 nan 8.360 nan 0.000 0.435 237 T N 1.705 116.264 114.554 0.008 0.000 2.952 237 T HA 0.266 4.615 4.350 -0.001 0.000 0.305 237 T C -1.060 173.644 174.700 0.006 0.000 1.064 237 T CA -0.667 61.438 62.100 0.009 0.000 1.008 237 T CB 1.689 70.562 68.868 0.009 0.000 1.078 237 T HN 0.284 nan 8.240 nan 0.000 0.459 238 S N 2.795 118.499 115.700 0.006 0.000 2.513 238 S HA 0.774 5.243 4.470 -0.001 0.000 0.276 238 S C -0.440 174.162 174.600 0.004 0.000 1.254 238 S CA -0.538 57.665 58.200 0.005 0.000 1.053 238 S CB -0.125 63.078 63.200 0.005 0.000 0.958 238 S HN 0.509 nan 8.310 nan 0.000 0.491 239 L N 0.000 121.225 121.223 0.003 0.000 2.949 239 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 239 L CA 0.000 54.842 54.840 0.003 0.000 0.813 239 L CB 0.000 42.060 42.059 0.002 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502