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 1zlk_1_A DATA FIRST_RESID 145 DATA SEQUENCE DPLSGLTDQE RTLLGLLSEG LTNKQIADRM FLAEKTVKNY VSRLLAKLGM DATA SEQUENCE ERRTQAAVFA TELKR 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 145 D HA 0.000 nan 4.640 nan 0.000 0.175 145 D C 0.000 176.331 176.300 0.051 0.000 2.045 145 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 145 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 146 P HA 0.222 nan 4.420 nan 0.000 0.237 146 P C 0.792 178.187 177.300 0.158 0.000 1.788 146 P CA -0.161 63.021 63.100 0.136 0.000 1.061 146 P CB -0.391 31.409 31.700 0.166 0.000 1.967 147 L N -0.232 121.056 121.223 0.108 0.000 2.653 147 L HA 0.124 4.464 4.340 -0.000 0.000 0.232 147 L C 0.585 177.496 176.870 0.068 0.000 1.169 147 L CA 0.016 54.916 54.840 0.101 0.000 0.951 147 L CB -0.150 41.953 42.059 0.074 0.000 1.181 147 L HN 0.036 nan 8.230 nan 0.000 0.460 148 S N 0.738 116.473 115.700 0.058 0.000 2.448 148 S HA 0.519 4.989 4.470 -0.000 0.000 0.279 148 S C 1.055 175.675 174.600 0.033 0.000 1.195 148 S CA 0.354 58.578 58.200 0.039 0.000 1.051 148 S CB 1.209 64.429 63.200 0.032 0.000 0.948 148 S HN 0.573 nan 8.310 nan 0.000 0.493 149 G N 2.242 111.059 108.800 0.028 0.000 2.480 149 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.193 149 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.193 149 G C -0.386 174.528 174.900 0.023 0.000 1.004 149 G CA -0.817 44.294 45.100 0.019 0.000 0.696 149 G HN 0.516 nan 8.290 nan 0.000 0.478 150 L N 3.299 124.544 121.223 0.036 0.000 2.319 150 L HA 0.554 4.894 4.340 -0.000 0.000 0.280 150 L C 1.627 178.523 176.870 0.043 0.000 1.099 150 L CA 0.484 55.350 54.840 0.044 0.000 0.828 150 L CB 0.798 42.893 42.059 0.061 0.000 1.150 150 L HN 0.485 nan 8.230 nan 0.000 0.442 151 T N -1.043 113.539 114.554 0.047 0.000 2.652 151 T HA -0.009 4.340 4.350 -0.000 0.000 0.345 151 T C 1.071 175.803 174.700 0.055 0.000 1.051 151 T CA -0.033 62.097 62.100 0.050 0.000 1.021 151 T CB 0.369 69.274 68.868 0.061 0.000 1.141 151 T HN 0.643 nan 8.240 nan 0.000 0.518 152 D N 0.748 121.180 120.400 0.053 0.000 2.156 152 D HA -0.180 4.459 4.640 -0.000 0.000 0.190 152 D C 2.221 178.552 176.300 0.052 0.000 0.998 152 D CA 2.151 56.179 54.000 0.046 0.000 0.842 152 D CB -0.117 40.709 40.800 0.042 0.000 0.974 152 D HN 0.836 nan 8.370 nan 0.000 0.447 153 Q N 0.480 120.321 119.800 0.068 0.000 2.432 153 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 153 Q C 1.393 177.439 176.000 0.076 0.000 0.945 153 Q CA 0.490 56.328 55.803 0.058 0.000 0.924 153 Q CB -0.126 28.637 28.738 0.042 0.000 1.016 153 Q HN 0.345 nan 8.270 nan 0.000 0.503 154 E N 1.276 121.536 120.200 0.100 0.000 2.204 154 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 154 E C 1.880 178.528 176.600 0.080 0.000 0.989 154 E CA 0.516 56.977 56.400 0.101 0.000 0.824 154 E CB 0.061 29.817 29.700 0.094 0.000 0.756 154 E HN 0.338 nan 8.360 nan 0.000 0.477 155 R N -0.112 120.428 120.500 0.067 0.000 2.193 155 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 155 R C 1.568 177.898 176.300 0.050 0.000 1.055 155 R CA 0.987 57.124 56.100 0.062 0.000 0.995 155 R CB 0.259 30.589 30.300 0.051 0.000 0.893 155 R HN -0.007 nan 8.270 nan 0.000 0.459 156 T N 0.192 114.772 114.554 0.044 0.000 3.081 156 T HA 0.043 4.393 4.350 -0.000 0.000 0.250 156 T C 0.973 175.691 174.700 0.030 0.000 1.100 156 T CA 0.178 62.297 62.100 0.031 0.000 1.038 156 T CB 0.260 69.142 68.868 0.023 0.000 0.962 156 T HN 0.025 nan 8.240 nan 0.000 0.516 157 L N 0.606 121.856 121.223 0.044 0.000 2.592 157 L HA 0.434 4.773 4.340 -0.000 0.000 0.227 157 L C 1.308 178.211 176.870 0.055 0.000 1.127 157 L CA 0.616 55.483 54.840 0.045 0.000 0.884 157 L CB 0.008 42.108 42.059 0.070 0.000 1.065 157 L HN 0.121 nan 8.230 nan 0.000 0.457 158 L N -1.855 119.404 121.223 0.061 0.000 2.575 158 L HA 0.443 4.783 4.340 -0.000 0.000 0.228 158 L C 2.048 178.950 176.870 0.054 0.000 1.075 158 L CA 1.175 56.061 54.840 0.076 0.000 0.867 158 L CB -0.237 41.886 42.059 0.107 0.000 1.097 158 L HN 0.134 nan 8.230 nan 0.000 0.485 159 G N -0.657 108.165 108.800 0.037 0.000 2.453 159 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.215 159 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.215 159 G C 1.429 176.340 174.900 0.018 0.000 1.147 159 G CA 0.457 45.571 45.100 0.022 0.000 0.802 159 G HN 0.295 nan 8.290 nan 0.000 0.535 160 L N -0.441 120.793 121.223 0.019 0.000 2.131 160 L HA 0.116 4.456 4.340 -0.000 0.000 0.206 160 L C 2.695 179.574 176.870 0.016 0.000 1.087 160 L CA 0.282 55.129 54.840 0.013 0.000 0.767 160 L CB -0.371 41.692 42.059 0.007 0.000 0.917 160 L HN 0.153 nan 8.230 nan 0.000 0.441 161 L N 0.276 121.515 121.223 0.026 0.000 2.079 161 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 161 L C 2.723 179.611 176.870 0.030 0.000 1.081 161 L CA 1.878 56.736 54.840 0.031 0.000 0.752 161 L CB -0.353 41.734 42.059 0.046 0.000 0.896 161 L HN 0.319 nan 8.230 nan 0.000 0.433 162 S N -2.042 113.676 115.700 0.030 0.000 2.607 162 S HA 0.008 4.477 4.470 -0.000 0.000 0.224 162 S C 1.197 175.805 174.600 0.014 0.000 0.969 162 S CA 0.227 58.441 58.200 0.025 0.000 0.927 162 S CB -0.289 62.923 63.200 0.020 0.000 0.772 162 S HN 0.396 nan 8.310 nan 0.000 0.533 163 E N 1.414 121.621 120.200 0.011 0.000 2.394 163 E HA 0.233 4.583 4.350 -0.000 0.000 0.191 163 E C 1.006 177.610 176.600 0.006 0.000 1.044 163 E CA 0.151 56.555 56.400 0.006 0.000 0.939 163 E CB -0.240 29.462 29.700 0.003 0.000 1.089 163 E HN 0.626 nan 8.360 nan 0.000 0.456 164 G N 2.034 110.840 108.800 0.010 0.000 2.422 164 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.301 164 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.301 164 G C 0.328 175.231 174.900 0.005 0.000 0.981 164 G CA 0.511 45.617 45.100 0.009 0.000 0.994 164 G HN 0.237 nan 8.290 nan 0.000 0.514 165 L N -0.393 120.832 121.223 0.004 0.000 2.469 165 L HA 0.681 5.021 4.340 -0.000 0.000 0.253 165 L C 1.359 178.230 176.870 0.000 0.000 1.143 165 L CA -0.222 54.618 54.840 -0.001 0.000 0.804 165 L CB 0.835 42.891 42.059 -0.004 0.000 1.214 165 L HN 0.375 nan 8.230 nan 0.000 0.476 166 T N -3.672 110.879 114.554 -0.005 0.000 2.925 166 T HA 0.251 4.600 4.350 -0.000 0.000 0.285 166 T C 0.817 175.514 174.700 -0.005 0.000 1.021 166 T CA -0.888 61.210 62.100 -0.003 0.000 1.042 166 T CB 1.274 70.138 68.868 -0.006 0.000 1.037 166 T HN 0.422 nan 8.240 nan 0.000 0.481 167 N N 1.224 119.924 118.700 0.000 0.000 2.111 167 N HA -0.226 4.514 4.740 -0.000 0.000 0.197 167 N C 1.582 177.085 175.510 -0.012 0.000 1.011 167 N CA 1.949 54.999 53.050 0.001 0.000 0.880 167 N CB -0.374 38.118 38.487 0.009 0.000 1.031 167 N HN 0.777 nan 8.380 nan 0.000 0.444 168 K N 1.216 121.607 120.400 -0.015 0.000 2.167 168 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 168 K C 1.920 178.497 176.600 -0.038 0.000 1.052 168 K CA 0.994 57.266 56.287 -0.025 0.000 0.956 168 K CB -0.072 32.415 32.500 -0.022 0.000 0.735 168 K HN 0.241 nan 8.250 nan 0.000 0.451 169 Q N 0.153 119.934 119.800 -0.032 0.000 2.020 169 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 169 Q C 2.107 178.082 176.000 -0.043 0.000 0.974 169 Q CA 1.767 57.547 55.803 -0.039 0.000 0.829 169 Q CB -0.150 28.572 28.738 -0.027 0.000 0.894 169 Q HN 0.303 nan 8.270 nan 0.000 0.433 170 I N 0.781 121.332 120.570 -0.031 0.000 2.248 170 I HA -0.327 3.842 4.170 -0.000 0.000 0.248 170 I C 2.296 178.384 176.117 -0.048 0.000 1.107 170 I CA 1.090 62.371 61.300 -0.031 0.000 1.373 170 I CB -0.334 37.655 38.000 -0.019 0.000 1.055 170 I HN 0.206 nan 8.210 nan 0.000 0.418 171 A N -0.065 122.723 122.820 -0.052 0.000 1.968 171 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 171 A C 1.866 179.394 177.584 -0.093 0.000 1.169 171 A CA 1.861 53.860 52.037 -0.063 0.000 0.638 171 A CB -0.498 18.473 19.000 -0.049 0.000 0.812 171 A HN 0.324 nan 8.150 nan 0.000 0.446 172 D N -0.590 119.741 120.400 -0.116 0.000 2.097 172 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 172 D C 2.057 178.214 176.300 -0.239 0.000 0.984 172 D CA 0.971 54.851 54.000 -0.201 0.000 0.826 172 D CB -0.131 40.570 40.800 -0.165 0.000 0.973 172 D HN 0.319 nan 8.370 nan 0.000 0.460 173 R N -0.742 119.684 120.500 -0.124 0.000 2.328 173 R HA 0.101 4.441 4.340 -0.000 0.000 0.207 173 R C 1.283 177.590 176.300 0.013 0.000 1.056 173 R CA 0.675 56.736 56.100 -0.064 0.000 1.016 173 R CB 0.099 30.381 30.300 -0.030 0.000 0.872 173 R HN 0.265 nan 8.270 nan 0.000 0.471 174 M N -1.830 117.775 119.600 0.008 0.000 2.289 174 M HA 0.191 4.671 4.480 -0.000 0.000 0.335 174 M C -0.505 175.937 176.300 0.236 0.000 0.961 174 M CA -0.035 55.326 55.300 0.101 0.000 1.018 174 M CB 0.986 33.580 32.600 -0.011 0.000 1.678 174 M HN -0.010 nan 8.290 nan 0.000 0.589 175 F N 0.109 120.029 119.950 -0.050 0.000 2.988 175 F HA -0.264 4.263 4.527 0.001 0.000 0.287 175 F C 0.048 175.819 175.800 -0.047 0.000 0.781 175 F CA 0.239 58.215 58.000 -0.040 0.000 1.221 175 F CB -1.739 37.241 39.000 -0.033 0.000 1.392 175 F HN 0.082 nan 8.300 nan 0.000 0.425 176 L N -0.787 120.463 121.223 0.046 0.000 2.544 176 L HA 0.853 5.193 4.340 -0.000 0.000 0.256 176 L C 0.922 177.789 176.870 -0.005 0.000 1.097 176 L CA -0.693 54.150 54.840 0.005 0.000 0.812 176 L CB 0.498 42.512 42.059 -0.074 0.000 1.440 176 L HN 0.001 nan 8.230 nan 0.000 0.496 177 A N -0.381 122.442 122.820 0.005 0.000 2.264 177 A HA 0.217 4.537 4.320 -0.000 0.000 0.304 177 A C 0.880 178.465 177.584 0.002 0.000 1.100 177 A CA -0.361 51.680 52.037 0.006 0.000 0.839 177 A CB 0.796 19.809 19.000 0.021 0.000 1.121 177 A HN 0.879 nan 8.150 nan 0.000 0.496 178 E N 0.062 120.264 120.200 0.002 0.000 2.150 178 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 178 E C 1.523 178.138 176.600 0.025 0.000 0.985 178 E CA 1.522 57.926 56.400 0.005 0.000 0.814 178 E CB 0.011 29.712 29.700 0.001 0.000 0.752 178 E HN 0.623 nan 8.360 nan 0.000 0.466 179 K N 0.277 120.696 120.400 0.031 0.000 2.026 179 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 179 K C 2.001 178.646 176.600 0.076 0.000 1.048 179 K CA 2.154 58.467 56.287 0.044 0.000 0.929 179 K CB -0.640 31.883 32.500 0.038 0.000 0.713 179 K HN 0.025 nan 8.250 nan 0.000 0.439 180 T N 0.234 114.842 114.554 0.090 0.000 2.665 180 T HA -0.145 4.204 4.350 -0.000 0.000 0.268 180 T C 1.762 176.604 174.700 0.237 0.000 1.035 180 T CA 1.765 63.968 62.100 0.171 0.000 1.151 180 T CB -0.320 68.617 68.868 0.115 0.000 0.862 180 T HN 0.020 nan 8.240 nan 0.000 0.438 181 V N 1.080 121.052 119.914 0.097 0.000 2.453 181 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 181 V C 2.373 178.539 176.094 0.119 0.000 1.048 181 V CA 1.408 63.757 62.300 0.081 0.000 1.049 181 V CB -0.537 31.290 31.823 0.006 0.000 0.672 181 V HN 0.439 nan 8.190 nan 0.000 0.457 182 K N 0.671 121.122 120.400 0.086 0.000 2.044 182 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 182 K C 1.953 178.603 176.600 0.083 0.000 1.049 182 K CA 2.283 58.611 56.287 0.067 0.000 0.927 182 K CB -0.366 32.162 32.500 0.046 0.000 0.713 182 K HN 0.626 nan 8.250 nan 0.000 0.443 183 N N -0.564 118.203 118.700 0.111 0.000 2.062 183 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 183 N C 1.809 177.363 175.510 0.072 0.000 1.042 183 N CA 1.175 54.267 53.050 0.070 0.000 0.845 183 N CB -0.263 38.250 38.487 0.044 0.000 1.024 183 N HN 0.126 nan 8.380 nan 0.000 0.424 184 Y N 1.425 121.729 120.300 0.008 0.000 2.062 184 Y HA -0.293 4.257 4.550 -0.000 0.000 0.276 184 Y C 2.529 178.433 175.900 0.008 0.000 1.189 184 Y CA 1.093 59.199 58.100 0.010 0.000 1.130 184 Y CB -0.656 37.812 38.460 0.014 0.000 0.959 184 Y HN -0.088 nan 8.280 nan 0.000 0.499 185 V N -0.982 119.040 119.914 0.180 0.000 2.295 185 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 185 V C 2.474 178.601 176.094 0.055 0.000 1.049 185 V CA 2.107 64.467 62.300 0.099 0.000 1.024 185 V CB -0.991 30.876 31.823 0.074 0.000 0.648 185 V HN 0.504 nan 8.190 nan 0.000 0.447 186 S N -0.478 115.248 115.700 0.043 0.000 2.382 186 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 186 S C 2.164 176.764 174.600 -0.001 0.000 1.027 186 S CA 1.474 59.683 58.200 0.016 0.000 0.991 186 S CB -0.270 62.937 63.200 0.012 0.000 0.823 186 S HN 0.547 nan 8.310 nan 0.000 0.469 187 R N 0.188 120.682 120.500 -0.009 0.000 2.070 187 R HA -0.072 4.267 4.340 -0.000 0.000 0.233 187 R C 2.424 178.713 176.300 -0.017 0.000 1.137 187 R CA 1.650 57.731 56.100 -0.031 0.000 0.945 187 R CB -0.874 29.384 30.300 -0.071 0.000 0.845 187 R HN 0.487 nan 8.270 nan 0.000 0.430 188 L N 1.304 122.531 121.223 0.006 0.000 2.131 188 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 188 L C 1.890 178.753 176.870 -0.012 0.000 1.092 188 L CA 1.581 56.428 54.840 0.012 0.000 0.759 188 L CB -0.305 41.783 42.059 0.048 0.000 0.903 188 L HN 0.121 nan 8.230 nan 0.000 0.435 189 L N -0.625 120.591 121.223 -0.012 0.000 2.109 189 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 189 L C 2.727 179.570 176.870 -0.046 0.000 1.086 189 L CA 0.984 55.805 54.840 -0.032 0.000 0.760 189 L CB -0.943 41.105 42.059 -0.019 0.000 0.910 189 L HN 0.379 nan 8.230 nan 0.000 0.437 190 A N 0.198 122.998 122.820 -0.034 0.000 1.865 190 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 190 A C 2.297 179.853 177.584 -0.046 0.000 1.191 190 A CA 1.757 53.772 52.037 -0.037 0.000 0.623 190 A CB -0.482 18.499 19.000 -0.031 0.000 0.826 190 A HN 0.267 nan 8.150 nan 0.000 0.444 191 K N -0.967 119.408 120.400 -0.042 0.000 2.293 191 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 191 K C 1.357 177.916 176.600 -0.068 0.000 1.045 191 K CA 1.274 57.535 56.287 -0.043 0.000 0.933 191 K CB -0.285 32.198 32.500 -0.029 0.000 0.736 191 K HN 0.490 nan 8.250 nan 0.000 0.463 192 L N -1.043 120.122 121.223 -0.096 0.000 2.616 192 L HA 0.130 4.470 4.340 -0.000 0.000 0.229 192 L C 0.893 177.665 176.870 -0.163 0.000 1.110 192 L CA 0.159 54.896 54.840 -0.171 0.000 0.884 192 L CB 0.648 42.566 42.059 -0.235 0.000 1.115 192 L HN 0.324 nan 8.230 nan 0.000 0.481 193 G N 0.677 109.415 108.800 -0.103 0.000 2.176 193 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 193 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 193 G C -0.009 174.843 174.900 -0.080 0.000 1.024 193 G CA 0.462 45.513 45.100 -0.082 0.000 0.755 193 G HN 0.287 nan 8.290 nan 0.000 0.507 194 M N -0.614 118.937 119.600 -0.082 0.000 2.716 194 M HA 0.645 5.125 4.480 -0.000 0.000 0.307 194 M C 0.796 177.072 176.300 -0.040 0.000 1.223 194 M CA -0.834 54.428 55.300 -0.064 0.000 0.871 194 M CB 1.679 34.231 32.600 -0.081 0.000 1.739 194 M HN 0.062 nan 8.290 nan 0.000 0.475 195 E N 0.173 120.357 120.200 -0.026 0.000 2.676 195 E HA 0.337 4.687 4.350 -0.000 0.000 0.222 195 E C -0.485 176.110 176.600 -0.008 0.000 0.968 195 E CA -0.121 56.270 56.400 -0.016 0.000 1.090 195 E CB 0.957 30.649 29.700 -0.014 0.000 1.066 195 E HN 0.605 nan 8.360 nan 0.000 0.496 196 R N 1.240 121.736 120.500 -0.006 0.000 2.522 196 R HA 0.255 4.595 4.340 -0.000 0.000 0.283 196 R C 0.989 177.294 176.300 0.008 0.000 1.074 196 R CA -0.458 55.643 56.100 0.002 0.000 0.925 196 R CB 1.626 31.928 30.300 0.004 0.000 1.205 196 R HN 0.016 nan 8.270 nan 0.000 0.436 197 R N 1.357 121.866 120.500 0.014 0.000 2.200 197 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 197 R C 0.143 176.461 176.300 0.030 0.000 1.127 197 R CA 2.175 58.288 56.100 0.023 0.000 0.989 197 R CB -0.187 30.128 30.300 0.024 0.000 0.869 197 R HN 0.481 nan 8.270 nan 0.000 0.459 198 T N 1.464 116.034 114.554 0.026 0.000 2.777 198 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 198 T C 1.752 176.478 174.700 0.043 0.000 1.040 198 T CA 1.582 63.700 62.100 0.031 0.000 1.141 198 T CB -0.128 68.754 68.868 0.023 0.000 0.868 198 T HN 0.420 nan 8.240 nan 0.000 0.444 199 Q N 0.843 120.665 119.800 0.037 0.000 2.014 199 Q HA -0.143 4.197 4.340 -0.000 0.000 0.207 199 Q C 2.788 178.840 176.000 0.087 0.000 0.993 199 Q CA 1.656 57.487 55.803 0.047 0.000 0.850 199 Q CB -0.483 28.263 28.738 0.013 0.000 0.916 199 Q HN 0.553 nan 8.270 nan 0.000 0.417 200 A N 1.227 124.085 122.820 0.062 0.000 1.896 200 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 200 A C 2.329 180.024 177.584 0.185 0.000 1.206 200 A CA 2.304 54.407 52.037 0.109 0.000 0.647 200 A CB -1.238 17.802 19.000 0.066 0.000 0.828 200 A HN 0.482 nan 8.150 nan 0.000 0.455 201 A N -0.950 121.937 122.820 0.112 0.000 1.877 201 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 201 A C 2.255 179.891 177.584 0.087 0.000 1.186 201 A CA 2.024 54.114 52.037 0.088 0.000 0.620 201 A CB -1.035 17.998 19.000 0.054 0.000 0.822 201 A HN 0.553 nan 8.150 nan 0.000 0.443 202 V N -0.992 118.978 119.914 0.094 0.000 2.427 202 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 202 V C 2.305 178.456 176.094 0.095 0.000 1.051 202 V CA 2.008 64.354 62.300 0.076 0.000 1.048 202 V CB -1.106 30.761 31.823 0.073 0.000 0.666 202 V HN 0.658 nan 8.190 nan 0.000 0.456 203 F N 2.001 121.954 119.950 0.005 0.000 2.102 203 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 203 F C 2.321 178.124 175.800 0.006 0.000 1.105 203 F CA 1.590 59.593 58.000 0.006 0.000 1.239 203 F CB -0.594 38.410 39.000 0.006 0.000 0.991 203 F HN 0.055 nan 8.300 nan 0.000 0.474 204 A N -0.220 122.588 122.820 -0.021 0.000 1.940 204 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 204 A C 2.173 179.667 177.584 -0.150 0.000 1.176 204 A CA 2.320 54.280 52.037 -0.129 0.000 0.631 204 A CB -1.522 17.512 19.000 0.056 0.000 0.814 204 A HN 0.489 nan 8.150 nan 0.000 0.446 205 T N -0.327 114.182 114.554 -0.076 0.000 2.867 205 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 205 T C 1.687 176.332 174.700 -0.093 0.000 1.057 205 T CA 1.560 63.623 62.100 -0.060 0.000 1.136 205 T CB -0.173 68.683 68.868 -0.020 0.000 0.874 205 T HN 0.666 nan 8.240 nan 0.000 0.466 206 E N 0.425 120.543 120.200 -0.136 0.000 2.208 206 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 206 E C 2.045 178.535 176.600 -0.184 0.000 0.988 206 E CA 0.511 56.828 56.400 -0.138 0.000 0.828 206 E CB -0.087 29.540 29.700 -0.123 0.000 0.763 206 E HN 0.441 nan 8.360 nan 0.000 0.478 207 L N 0.802 121.854 121.223 -0.284 0.000 2.023 207 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 207 L C 2.295 179.082 176.870 -0.138 0.000 1.073 207 L CA 0.968 55.661 54.840 -0.245 0.000 0.745 207 L CB -0.452 41.409 42.059 -0.330 0.000 0.900 207 L HN -0.026 nan 8.230 nan 0.000 0.435 208 K N 0.524 120.853 120.400 -0.118 0.000 2.293 208 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 208 K C 1.214 177.780 176.600 -0.057 0.000 1.045 208 K CA 1.304 57.548 56.287 -0.071 0.000 0.933 208 K CB -0.326 32.141 32.500 -0.055 0.000 0.736 208 K HN 0.361 nan 8.250 nan 0.000 0.463 209 R N 0.000 120.462 120.500 -0.064 0.000 0.000 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 209 R CA 0.000 56.072 56.100 -0.047 0.000 0.000 209 R CB 0.000 30.276 30.300 -0.039 0.000 0.000 209 R HN 0.000 nan 8.270 nan 0.000 0.000