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 1zlj_1_A DATA FIRST_RESID 145 DATA SEQUENCE DPLSGLTDQE RTLLGLLSEG LTNKQIADRX FLAEKTVKNY VSRLLAKLGX DATA SEQUENCE ERRTQAAVFA TELKRSRPP 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 0.000 145 D C 0.000 176.298 176.300 -0.003 0.000 0.000 145 D CA 0.000 53.999 54.000 -0.002 0.000 0.000 145 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 146 P HA 0.348 nan 4.420 nan 0.000 0.276 146 P C -0.326 176.969 177.300 -0.007 0.000 1.252 146 P CA -0.735 62.362 63.100 -0.006 0.000 0.802 146 P CB 0.752 32.448 31.700 -0.006 0.000 1.035 147 L N 1.204 122.421 121.223 -0.010 0.000 2.415 147 L HA 0.030 4.370 4.340 0.000 0.000 0.269 147 L C 0.965 177.827 176.870 -0.014 0.000 1.244 147 L CA 0.216 55.048 54.840 -0.013 0.000 1.113 147 L CB -0.314 41.734 42.059 -0.019 0.000 1.352 147 L HN 0.401 nan 8.230 nan 0.000 0.433 148 S N 1.103 116.797 115.700 -0.009 0.000 2.458 148 S HA 0.102 4.572 4.470 0.000 0.000 0.223 148 S C 1.068 175.663 174.600 -0.007 0.000 1.019 148 S CA 0.466 58.660 58.200 -0.010 0.000 0.937 148 S CB 0.241 63.437 63.200 -0.006 0.000 0.788 148 S HN 0.770 nan 8.310 nan 0.000 0.511 149 G N 0.784 109.583 108.800 -0.002 0.000 2.509 149 G HA2 0.572 4.533 3.960 0.000 0.000 0.269 149 G HA3 0.572 4.533 3.960 0.000 0.000 0.269 149 G C -0.649 174.251 174.900 0.000 0.000 1.416 149 G CA -0.696 44.408 45.100 0.007 0.000 1.052 149 G HN 0.278 nan 8.290 nan 0.000 0.542 150 L N 0.853 122.082 121.223 0.010 0.000 2.295 150 L HA 0.343 4.683 4.340 0.000 0.000 0.285 150 L C 1.204 178.067 176.870 -0.012 0.000 1.035 150 L CA -0.849 53.991 54.840 0.001 0.000 0.806 150 L CB 1.553 43.628 42.059 0.027 0.000 1.214 150 L HN 0.734 nan 8.230 nan 0.000 0.426 151 T N -2.529 112.003 114.554 -0.036 0.000 2.748 151 T HA 0.025 4.375 4.350 0.000 0.000 0.304 151 T C 0.789 175.468 174.700 -0.034 0.000 1.041 151 T CA -0.564 61.510 62.100 -0.044 0.000 1.033 151 T CB 0.960 69.779 68.868 -0.081 0.000 0.995 151 T HN 0.515 nan 8.240 nan 0.000 0.536 152 D N 0.032 120.415 120.400 -0.029 0.000 2.117 152 D HA -0.098 4.542 4.640 0.000 0.000 0.197 152 D C 2.205 178.494 176.300 -0.019 0.000 0.987 152 D CA 1.366 55.356 54.000 -0.015 0.000 0.829 152 D CB -0.175 40.621 40.800 -0.008 0.000 0.961 152 D HN 0.664 nan 8.370 nan 0.000 0.460 153 Q N 0.204 119.978 119.800 -0.043 0.000 2.170 153 Q HA -0.129 4.212 4.340 0.000 0.000 0.203 153 Q C 1.912 177.885 176.000 -0.046 0.000 0.976 153 Q CA 0.865 56.641 55.803 -0.045 0.000 0.858 153 Q CB 0.075 28.759 28.738 -0.091 0.000 0.907 153 Q HN 0.411 nan 8.270 nan 0.000 0.433 154 E N -0.032 120.128 120.200 -0.067 0.000 2.152 154 E HA -0.131 4.219 4.350 0.000 0.000 0.192 154 E C 1.992 178.596 176.600 0.007 0.000 0.983 154 E CA 0.494 56.871 56.400 -0.038 0.000 0.818 154 E CB 0.141 29.811 29.700 -0.051 0.000 0.758 154 E HN 0.227 nan 8.360 nan 0.000 0.467 155 R N 0.017 120.523 120.500 0.009 0.000 2.075 155 R HA -0.063 4.277 4.340 0.000 0.000 0.232 155 R C 2.406 178.721 176.300 0.025 0.000 1.126 155 R CA 1.569 57.684 56.100 0.025 0.000 0.963 155 R CB -0.345 29.965 30.300 0.017 0.000 0.858 155 R HN 0.081 nan 8.270 nan 0.000 0.435 156 T N 1.813 116.379 114.554 0.019 0.000 2.746 156 T HA -0.120 4.230 4.350 0.000 0.000 0.267 156 T C 1.693 176.412 174.700 0.032 0.000 1.039 156 T CA 0.990 63.105 62.100 0.024 0.000 1.142 156 T CB -0.215 68.669 68.868 0.026 0.000 0.866 156 T HN 0.049 nan 8.240 nan 0.000 0.444 157 L N 0.969 122.215 121.223 0.038 0.000 2.042 157 L HA -0.014 4.327 4.340 0.000 0.000 0.210 157 L C 2.083 178.981 176.870 0.048 0.000 1.076 157 L CA 1.490 56.360 54.840 0.050 0.000 0.749 157 L CB -0.952 41.145 42.059 0.063 0.000 0.893 157 L HN 0.136 nan 8.230 nan 0.000 0.432 158 L N -0.126 121.127 121.223 0.051 0.000 2.017 158 L HA -0.072 4.268 4.340 0.000 0.000 0.208 158 L C 2.492 179.391 176.870 0.048 0.000 1.073 158 L CA 2.076 56.955 54.840 0.066 0.000 0.745 158 L CB -1.738 40.376 42.059 0.091 0.000 0.894 158 L HN 0.389 nan 8.230 nan 0.000 0.432 159 G N -1.176 107.644 108.800 0.034 0.000 2.418 159 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 159 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 159 G C 1.646 176.558 174.900 0.020 0.000 1.158 159 G CA 0.854 45.967 45.100 0.021 0.000 0.771 159 G HN 0.397 nan 8.290 nan 0.000 0.545 160 L N -0.362 120.874 121.223 0.022 0.000 2.156 160 L HA 0.061 4.401 4.340 0.000 0.000 0.208 160 L C 2.642 179.523 176.870 0.018 0.000 1.095 160 L CA -0.093 54.757 54.840 0.017 0.000 0.770 160 L CB -0.305 41.764 42.059 0.016 0.000 0.914 160 L HN 0.097 nan 8.230 nan 0.000 0.439 161 L N 0.144 121.383 121.223 0.027 0.000 2.083 161 L HA -0.193 4.147 4.340 0.000 0.000 0.209 161 L C 2.856 179.741 176.870 0.026 0.000 1.083 161 L CA 2.108 56.965 54.840 0.029 0.000 0.752 161 L CB -1.006 41.077 42.059 0.040 0.000 0.899 161 L HN 0.379 nan 8.230 nan 0.000 0.433 162 S N -1.795 113.920 115.700 0.026 0.000 2.481 162 S HA -0.077 4.393 4.470 0.000 0.000 0.231 162 S C 1.476 176.083 174.600 0.013 0.000 0.996 162 S CA 0.519 58.731 58.200 0.021 0.000 0.942 162 S CB -0.262 62.950 63.200 0.019 0.000 0.768 162 S HN 0.424 nan 8.310 nan 0.000 0.520 163 E N 0.999 121.205 120.200 0.010 0.000 2.478 163 E HA 0.189 4.539 4.350 0.000 0.000 0.194 163 E C 1.437 178.040 176.600 0.004 0.000 1.045 163 E CA 0.571 56.974 56.400 0.005 0.000 0.868 163 E CB -0.240 29.462 29.700 0.002 0.000 0.885 163 E HN 0.721 nan 8.360 nan 0.000 0.505 164 G N 1.484 110.289 108.800 0.007 0.000 2.143 164 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 164 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 164 G C 0.310 175.211 174.900 0.003 0.000 0.981 164 G CA 0.208 45.311 45.100 0.006 0.000 0.665 164 G HN 0.223 nan 8.290 nan 0.000 0.528 165 L N 1.762 122.986 121.223 0.002 0.000 2.456 165 L HA 0.406 4.746 4.340 0.000 0.000 0.272 165 L C 1.732 178.601 176.870 -0.001 0.000 1.189 165 L CA 0.258 55.096 54.840 -0.003 0.000 0.846 165 L CB 0.420 42.475 42.059 -0.006 0.000 1.111 165 L HN 0.443 nan 8.230 nan 0.000 0.475 166 T N -1.414 113.137 114.554 -0.006 0.000 2.754 166 T HA 0.096 4.446 4.350 0.000 0.000 0.286 166 T C 1.098 175.793 174.700 -0.008 0.000 0.997 166 T CA -0.689 61.407 62.100 -0.006 0.000 0.982 166 T CB 0.644 69.506 68.868 -0.009 0.000 1.027 166 T HN 0.499 nan 8.240 nan 0.000 0.529 167 N N -0.002 118.693 118.700 -0.008 0.000 2.205 167 N HA -0.116 4.625 4.740 0.000 0.000 0.186 167 N C 1.956 177.453 175.510 -0.022 0.000 1.015 167 N CA 1.089 54.132 53.050 -0.011 0.000 0.862 167 N CB -0.513 37.965 38.487 -0.014 0.000 0.986 167 N HN 0.608 nan 8.380 nan 0.000 0.429 168 K N 1.006 121.392 120.400 -0.023 0.000 2.103 168 K HA 0.027 4.347 4.320 0.000 0.000 0.204 168 K C 2.001 178.578 176.600 -0.039 0.000 1.052 168 K CA 0.963 57.231 56.287 -0.031 0.000 0.945 168 K CB -0.272 32.213 32.500 -0.026 0.000 0.722 168 K HN 0.385 nan 8.250 nan 0.000 0.443 169 Q N -0.361 119.419 119.800 -0.034 0.000 2.119 169 Q HA 0.069 4.409 4.340 0.000 0.000 0.201 169 Q C 2.238 178.208 176.000 -0.051 0.000 0.972 169 Q CA 1.973 57.751 55.803 -0.042 0.000 0.847 169 Q CB -0.220 28.500 28.738 -0.030 0.000 0.903 169 Q HN 0.467 nan 8.270 nan 0.000 0.433 170 I N 0.390 120.940 120.570 -0.034 0.000 2.179 170 I HA -0.275 3.895 4.170 0.000 0.000 0.242 170 I C 2.365 178.456 176.117 -0.043 0.000 1.088 170 I CA 0.948 62.232 61.300 -0.026 0.000 1.357 170 I CB -0.369 37.631 38.000 0.001 0.000 1.051 170 I HN 0.172 nan 8.210 nan 0.000 0.409 171 A N 0.317 123.110 122.820 -0.046 0.000 1.933 171 A HA -0.244 4.076 4.320 0.000 0.000 0.218 171 A C 1.910 179.427 177.584 -0.112 0.000 1.175 171 A CA 2.058 54.062 52.037 -0.055 0.000 0.628 171 A CB -0.540 18.430 19.000 -0.049 0.000 0.814 171 A HN 0.348 nan 8.150 nan 0.000 0.444 172 D N -0.485 119.835 120.400 -0.134 0.000 2.178 172 D HA -0.015 4.625 4.640 0.000 0.000 0.202 172 D C 1.294 177.373 176.300 -0.368 0.000 0.974 172 D CA 0.653 54.522 54.000 -0.218 0.000 0.841 172 D CB -0.084 40.627 40.800 -0.147 0.000 0.953 172 D HN 0.455 nan 8.370 nan 0.000 0.478 176 L N 0.418 121.694 121.223 0.087 0.000 2.279 176 L HA 0.958 5.298 4.340 0.000 0.000 0.262 176 L C 0.447 177.318 176.870 0.000 0.000 1.019 176 L CA -1.477 53.390 54.840 0.045 0.000 0.823 176 L CB 1.595 43.662 42.059 0.014 0.000 1.358 176 L HN 0.144 nan 8.230 nan 0.000 0.432 177 A N -0.033 122.770 122.820 -0.028 0.000 2.371 177 A HA 0.151 4.471 4.320 0.000 0.000 0.257 177 A C 0.985 178.530 177.584 -0.066 0.000 1.089 177 A CA -0.161 51.852 52.037 -0.040 0.000 0.794 177 A CB 0.504 19.478 19.000 -0.044 0.000 1.029 177 A HN 0.930 nan 8.150 nan 0.000 0.488 178 E N 1.167 121.336 120.200 -0.052 0.000 2.118 178 E HA -0.186 4.164 4.350 0.000 0.000 0.195 178 E C 1.906 178.463 176.600 -0.071 0.000 0.992 178 E CA 1.748 58.116 56.400 -0.054 0.000 0.804 178 E CB 0.046 29.724 29.700 -0.038 0.000 0.741 178 E HN 0.524 nan 8.360 nan 0.000 0.458 179 K N -0.506 119.850 120.400 -0.073 0.000 2.148 179 K HA -0.084 4.237 4.320 0.000 0.000 0.204 179 K C 2.169 178.688 176.600 -0.136 0.000 1.050 179 K CA 1.638 57.877 56.287 -0.080 0.000 0.942 179 K CB -0.750 31.713 32.500 -0.061 0.000 0.724 179 K HN 0.395 nan 8.250 nan 0.000 0.446 180 T N 0.464 114.899 114.554 -0.198 0.000 2.708 180 T HA -0.102 4.248 4.350 0.000 0.000 0.266 180 T C 1.879 176.268 174.700 -0.517 0.000 1.037 180 T CA 1.631 63.490 62.100 -0.401 0.000 1.146 180 T CB -0.334 68.284 68.868 -0.417 0.000 0.865 180 T HN 0.172 nan 8.240 nan 0.000 0.435 181 V N 1.708 121.454 119.914 -0.281 0.000 2.295 181 V HA -0.189 3.931 4.120 0.000 0.000 0.246 181 V C 2.528 178.589 176.094 -0.054 0.000 1.049 181 V CA 1.717 63.942 62.300 -0.125 0.000 1.024 181 V CB -0.573 31.224 31.823 -0.043 0.000 0.648 181 V HN 0.454 nan 8.190 nan 0.000 0.447 182 K N 0.195 120.556 120.400 -0.064 0.000 2.063 182 K HA -0.248 4.072 4.320 0.000 0.000 0.208 182 K C 1.991 178.583 176.600 -0.012 0.000 1.048 182 K CA 1.984 58.254 56.287 -0.028 0.000 0.928 182 K CB -0.178 32.302 32.500 -0.033 0.000 0.713 182 K HN 0.447 nan 8.250 nan 0.000 0.442 183 N N -0.212 118.458 118.700 -0.050 0.000 2.188 183 N HA -0.137 4.603 4.740 0.000 0.000 0.184 183 N C 1.642 177.222 175.510 0.116 0.000 1.018 183 N CA 1.049 54.098 53.050 -0.002 0.000 0.858 183 N CB -0.341 38.118 38.487 -0.047 0.000 0.989 183 N HN 0.256 nan 8.380 nan 0.000 0.426 184 Y N 0.976 121.278 120.300 0.003 0.000 2.293 184 Y HA 0.013 4.563 4.550 -0.000 0.000 0.291 184 Y C 2.431 178.332 175.900 0.002 0.000 1.137 184 Y CA -0.049 58.053 58.100 0.004 0.000 1.202 184 Y CB -0.840 37.625 38.460 0.008 0.000 0.990 184 Y HN -0.172 nan 8.280 nan 0.000 0.537 185 V N -1.174 118.831 119.914 0.151 0.000 2.358 185 V HA -0.244 3.876 4.120 0.000 0.000 0.246 185 V C 2.562 178.689 176.094 0.055 0.000 1.047 185 V CA 1.879 64.229 62.300 0.083 0.000 1.035 185 V CB -0.914 30.941 31.823 0.053 0.000 0.658 185 V HN 0.378 nan 8.190 nan 0.000 0.452 186 S N -0.277 115.454 115.700 0.052 0.000 2.359 186 S HA -0.247 4.223 4.470 0.000 0.000 0.224 186 S C 2.204 176.823 174.600 0.031 0.000 1.035 186 S CA 1.768 59.988 58.200 0.033 0.000 1.018 186 S CB -0.247 62.970 63.200 0.028 0.000 0.876 186 S HN 0.547 nan 8.310 nan 0.000 0.448 187 R N -0.066 120.465 120.500 0.053 0.000 2.096 187 R HA -0.046 4.294 4.340 0.000 0.000 0.235 187 R C 2.346 178.652 176.300 0.011 0.000 1.127 187 R CA 1.469 57.591 56.100 0.037 0.000 0.968 187 R CB -0.562 29.773 30.300 0.059 0.000 0.861 187 R HN 0.412 nan 8.270 nan 0.000 0.440 188 L N 1.157 122.390 121.223 0.017 0.000 2.027 188 L HA -0.121 4.219 4.340 0.000 0.000 0.206 188 L C 1.944 178.797 176.870 -0.028 0.000 1.074 188 L CA 1.623 56.459 54.840 -0.006 0.000 0.745 188 L CB -0.481 41.586 42.059 0.013 0.000 0.898 188 L HN 0.112 nan 8.230 nan 0.000 0.433 189 L N -0.413 120.798 121.223 -0.019 0.000 2.042 189 L HA -0.228 4.112 4.340 0.000 0.000 0.210 189 L C 2.708 179.550 176.870 -0.047 0.000 1.076 189 L CA 1.342 56.160 54.840 -0.038 0.000 0.749 189 L CB -1.058 40.990 42.059 -0.019 0.000 0.893 189 L HN 0.420 nan 8.230 nan 0.000 0.432 190 A N 0.196 122.999 122.820 -0.029 0.000 1.865 190 A HA -0.285 4.035 4.320 0.000 0.000 0.217 190 A C 2.386 179.945 177.584 -0.042 0.000 1.191 190 A CA 2.152 54.171 52.037 -0.029 0.000 0.623 190 A CB -0.551 18.441 19.000 -0.014 0.000 0.826 190 A HN 0.349 nan 8.150 nan 0.000 0.444 191 K N -1.055 119.320 120.400 -0.042 0.000 2.044 191 K HA -0.167 4.153 4.320 0.000 0.000 0.210 191 K C 1.457 178.009 176.600 -0.081 0.000 1.049 191 K CA 1.683 57.940 56.287 -0.051 0.000 0.927 191 K CB -0.242 32.231 32.500 -0.045 0.000 0.713 191 K HN 0.301 nan 8.250 nan 0.000 0.443 192 L N 0.406 121.559 121.223 -0.118 0.000 2.554 192 L HA 0.174 4.514 4.340 0.000 0.000 0.226 192 L C 1.019 177.785 176.870 -0.173 0.000 1.137 192 L CA 1.413 56.133 54.840 -0.200 0.000 0.863 192 L CB -0.806 41.068 42.059 -0.308 0.000 0.985 192 L HN 0.554 nan 8.230 nan 0.000 0.451 196 R N 0.675 121.170 120.500 -0.008 0.000 2.725 196 R HA 0.474 4.814 4.340 0.000 0.000 0.277 196 R C 0.434 176.737 176.300 0.004 0.000 0.987 196 R CA -0.685 55.414 56.100 -0.000 0.000 0.901 196 R CB 1.910 32.211 30.300 0.002 0.000 1.207 196 R HN -0.131 nan 8.270 nan 0.000 0.463 197 R N 0.176 120.681 120.500 0.009 0.000 2.119 197 R HA -0.173 4.167 4.340 0.000 0.000 0.246 197 R C 1.263 177.576 176.300 0.023 0.000 1.146 197 R CA 2.397 58.506 56.100 0.016 0.000 0.962 197 R CB -0.113 30.196 30.300 0.015 0.000 0.863 197 R HN 0.587 nan 8.270 nan 0.000 0.442 198 T N 0.549 115.115 114.554 0.020 0.000 2.788 198 T HA -0.156 4.195 4.350 0.000 0.000 0.268 198 T C 1.651 176.372 174.700 0.036 0.000 1.044 198 T CA 1.330 63.445 62.100 0.025 0.000 1.139 198 T CB -0.064 68.815 68.868 0.019 0.000 0.867 198 T HN 0.411 nan 8.240 nan 0.000 0.454 199 Q N 0.518 120.336 119.800 0.030 0.000 2.084 199 Q HA -0.013 4.328 4.340 0.000 0.000 0.202 199 Q C 2.705 178.746 176.000 0.068 0.000 0.978 199 Q CA 1.456 57.282 55.803 0.038 0.000 0.844 199 Q CB -0.277 28.466 28.738 0.009 0.000 0.898 199 Q HN 0.543 nan 8.270 nan 0.000 0.426 200 A N 1.056 123.907 122.820 0.052 0.000 1.898 200 A HA -0.083 4.237 4.320 0.000 0.000 0.216 200 A C 2.306 179.972 177.584 0.136 0.000 1.181 200 A CA 1.468 53.558 52.037 0.087 0.000 0.620 200 A CB -0.793 18.236 19.000 0.049 0.000 0.819 200 A HN 0.390 nan 8.150 nan 0.000 0.442 201 A N -0.569 122.302 122.820 0.086 0.000 1.933 201 A HA -0.019 4.302 4.320 0.000 0.000 0.218 201 A C 2.209 179.840 177.584 0.078 0.000 1.175 201 A CA 1.851 53.932 52.037 0.073 0.000 0.628 201 A CB -0.839 18.188 19.000 0.044 0.000 0.814 201 A HN 0.385 nan 8.150 nan 0.000 0.444 202 V N -1.475 118.492 119.914 0.089 0.000 2.453 202 V HA -0.193 3.927 4.120 0.000 0.000 0.247 202 V C 2.231 178.393 176.094 0.114 0.000 1.048 202 V CA 1.865 64.213 62.300 0.079 0.000 1.049 202 V CB -0.866 31.000 31.823 0.072 0.000 0.672 202 V HN 0.656 nan 8.190 nan 0.000 0.457 203 F N 1.479 121.429 119.950 0.001 0.000 2.134 203 F HA -0.149 4.378 4.527 0.000 0.000 0.299 203 F C 2.297 178.098 175.800 0.000 0.000 1.097 203 F CA 1.469 59.469 58.000 0.001 0.000 1.264 203 F CB -0.338 38.662 39.000 0.001 0.000 1.001 203 F HN 0.087 nan 8.300 nan 0.000 0.479 204 A N -0.218 122.651 122.820 0.082 0.000 1.883 204 A HA -0.211 4.109 4.320 0.000 0.000 0.217 204 A C 2.175 179.705 177.584 -0.091 0.000 1.186 204 A CA 2.430 54.450 52.037 -0.027 0.000 0.624 204 A CB -1.478 17.553 19.000 0.051 0.000 0.822 204 A HN 0.448 nan 8.150 nan 0.000 0.444 205 T N 0.089 114.615 114.554 -0.046 0.000 2.708 205 T HA -0.147 4.203 4.350 0.000 0.000 0.266 205 T C 1.749 176.399 174.700 -0.082 0.000 1.037 205 T CA 1.671 63.742 62.100 -0.047 0.000 1.146 205 T CB -0.309 68.549 68.868 -0.017 0.000 0.865 205 T HN 0.664 nan 8.240 nan 0.000 0.435 206 E N 0.672 120.805 120.200 -0.110 0.000 2.150 206 E HA -0.004 4.346 4.350 0.000 0.000 0.193 206 E C 2.257 178.744 176.600 -0.189 0.000 0.985 206 E CA 0.514 56.837 56.400 -0.128 0.000 0.814 206 E CB -0.219 29.408 29.700 -0.121 0.000 0.752 206 E HN 0.359 nan 8.360 nan 0.000 0.466 207 L N 1.175 122.216 121.223 -0.302 0.000 2.056 207 L HA -0.202 4.138 4.340 0.000 0.000 0.207 207 L C 2.198 178.970 176.870 -0.164 0.000 1.078 207 L CA 1.396 56.053 54.840 -0.304 0.000 0.749 207 L CB -0.103 41.697 42.059 -0.431 0.000 0.901 207 L HN 0.066 nan 8.230 nan 0.000 0.433 208 K N -1.092 119.234 120.400 -0.124 0.000 2.113 208 K HA -0.211 4.109 4.320 0.000 0.000 0.208 208 K C 2.255 178.817 176.600 -0.063 0.000 1.047 208 K CA 1.493 57.735 56.287 -0.076 0.000 0.928 208 K CB -0.064 32.403 32.500 -0.055 0.000 0.716 208 K HN 0.091 nan 8.250 nan 0.000 0.446 209 R N -0.345 120.115 120.500 -0.067 0.000 2.175 209 R HA 0.033 4.373 4.340 0.000 0.000 0.202 209 R C 2.481 178.749 176.300 -0.053 0.000 1.018 209 R CA 1.147 57.217 56.100 -0.051 0.000 1.029 209 R CB -0.152 30.123 30.300 -0.042 0.000 0.959 209 R HN 0.506 nan 8.270 nan 0.000 0.480 210 S N -0.003 115.654 115.700 -0.072 0.000 2.428 210 S HA 0.072 4.542 4.470 0.000 0.000 0.230 210 S C 1.081 175.646 174.600 -0.057 0.000 1.014 210 S CA 0.616 58.777 58.200 -0.065 0.000 0.957 210 S CB 0.053 63.205 63.200 -0.081 0.000 0.784 210 S HN 0.357 nan 8.310 nan 0.000 0.499 211 R N 1.513 121.973 120.500 -0.066 0.000 2.928 211 R HA 0.333 4.673 4.340 0.000 0.000 0.248 211 R C -3.238 173.034 176.300 -0.048 0.000 1.796 211 R CA -1.264 54.805 56.100 -0.052 0.000 1.477 211 R CB 1.372 31.640 30.300 -0.053 0.000 1.484 211 R HN 0.300 nan 8.270 nan 0.000 0.623 212 P HA 0.065 nan 4.420 nan 0.000 0.268 212 P C -1.711 175.574 177.300 -0.025 0.000 1.205 212 P CA -0.706 62.374 63.100 -0.032 0.000 0.771 212 P CB 0.149 31.834 31.700 -0.026 0.000 0.858 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 213 P CB 0.000 31.693 31.700 -0.012 0.000 0.726