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_E 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 0.000 176.297 176.300 -0.005 0.000 0.000 145 D CA 0.000 53.998 54.000 -0.004 0.000 0.000 145 D CB 0.000 40.798 40.800 -0.003 0.000 0.000 146 P HA 0.362 nan 4.420 nan 0.000 0.276 146 P C -0.360 176.934 177.300 -0.010 0.000 1.261 146 P CA -0.742 62.353 63.100 -0.008 0.000 0.800 146 P CB 0.810 32.505 31.700 -0.009 0.000 1.066 147 L N 1.230 122.445 121.223 -0.013 0.000 2.415 147 L HA 0.034 4.374 4.340 -0.000 0.000 0.269 147 L C 1.032 177.891 176.870 -0.018 0.000 1.244 147 L CA 0.175 55.005 54.840 -0.016 0.000 1.113 147 L CB -0.279 41.766 42.059 -0.023 0.000 1.352 147 L HN 0.396 nan 8.230 nan 0.000 0.433 148 S N 1.075 116.767 115.700 -0.014 0.000 2.446 148 S HA 0.095 4.565 4.470 -0.000 0.000 0.225 148 S C 1.068 175.660 174.600 -0.013 0.000 1.016 148 S CA 0.491 58.682 58.200 -0.014 0.000 0.943 148 S CB 0.214 63.408 63.200 -0.010 0.000 0.786 148 S HN 0.762 nan 8.310 nan 0.000 0.508 149 G N 0.729 109.525 108.800 -0.007 0.000 2.510 149 G HA2 0.577 4.537 3.960 -0.000 0.000 0.280 149 G HA3 0.577 4.537 3.960 -0.000 0.000 0.280 149 G C -0.647 174.250 174.900 -0.005 0.000 1.386 149 G CA -0.692 44.409 45.100 0.002 0.000 1.047 149 G HN 0.270 nan 8.290 nan 0.000 0.527 150 L N 0.788 122.015 121.223 0.007 0.000 2.307 150 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 150 L C 1.214 178.077 176.870 -0.012 0.000 1.051 150 L CA -0.833 54.006 54.840 -0.002 0.000 0.804 150 L CB 1.602 43.677 42.059 0.026 0.000 1.197 150 L HN 0.741 nan 8.230 nan 0.000 0.431 151 T N -2.567 111.966 114.554 -0.035 0.000 2.726 151 T HA 0.039 4.389 4.350 -0.000 0.000 0.294 151 T C 0.801 175.484 174.700 -0.029 0.000 1.013 151 T CA -0.637 61.438 62.100 -0.041 0.000 0.996 151 T CB 0.990 69.812 68.868 -0.076 0.000 1.016 151 T HN 0.508 nan 8.240 nan 0.000 0.529 152 D N 0.137 120.523 120.400 -0.023 0.000 2.117 152 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 152 D C 2.242 178.537 176.300 -0.009 0.000 0.987 152 D CA 1.386 55.381 54.000 -0.009 0.000 0.829 152 D CB -0.127 40.672 40.800 -0.002 0.000 0.961 152 D HN 0.634 nan 8.370 nan 0.000 0.460 153 Q N 0.345 120.127 119.800 -0.029 0.000 2.170 153 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 153 Q C 1.937 177.922 176.000 -0.025 0.000 0.976 153 Q CA 0.840 56.629 55.803 -0.024 0.000 0.858 153 Q CB -0.033 28.664 28.738 -0.068 0.000 0.907 153 Q HN 0.475 nan 8.270 nan 0.000 0.433 154 E N 0.248 120.417 120.200 -0.051 0.000 2.152 154 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 154 E C 2.025 178.634 176.600 0.015 0.000 0.983 154 E CA 0.387 56.770 56.400 -0.028 0.000 0.818 154 E CB 0.113 29.785 29.700 -0.046 0.000 0.758 154 E HN 0.236 nan 8.360 nan 0.000 0.467 155 R N 0.105 120.615 120.500 0.017 0.000 2.075 155 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 155 R C 2.386 178.705 176.300 0.032 0.000 1.126 155 R CA 1.505 57.624 56.100 0.031 0.000 0.963 155 R CB -0.277 30.037 30.300 0.023 0.000 0.858 155 R HN 0.069 nan 8.270 nan 0.000 0.435 156 T N 1.832 116.403 114.554 0.028 0.000 2.708 156 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 156 T C 1.707 176.431 174.700 0.040 0.000 1.037 156 T CA 0.968 63.088 62.100 0.033 0.000 1.146 156 T CB -0.235 68.655 68.868 0.036 0.000 0.865 156 T HN 0.044 nan 8.240 nan 0.000 0.435 157 L N 1.075 122.327 121.223 0.048 0.000 2.013 157 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 157 L C 2.134 179.036 176.870 0.054 0.000 1.073 157 L CA 1.563 56.438 54.840 0.059 0.000 0.753 157 L CB -0.985 41.119 42.059 0.075 0.000 0.890 157 L HN 0.142 nan 8.230 nan 0.000 0.432 158 L N -0.156 121.101 121.223 0.057 0.000 2.042 158 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 158 L C 2.472 179.373 176.870 0.052 0.000 1.076 158 L CA 2.079 56.961 54.840 0.070 0.000 0.749 158 L CB -1.729 40.388 42.059 0.096 0.000 0.893 158 L HN 0.405 nan 8.230 nan 0.000 0.432 159 G N -1.268 107.555 108.800 0.038 0.000 2.422 159 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 159 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 159 G C 1.646 176.559 174.900 0.022 0.000 1.146 159 G CA 0.777 45.892 45.100 0.024 0.000 0.769 159 G HN 0.395 nan 8.290 nan 0.000 0.547 160 L N -0.283 120.956 121.223 0.026 0.000 2.156 160 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 160 L C 2.646 179.528 176.870 0.021 0.000 1.095 160 L CA -0.078 54.774 54.840 0.020 0.000 0.770 160 L CB -0.295 41.776 42.059 0.020 0.000 0.914 160 L HN 0.099 nan 8.230 nan 0.000 0.439 161 L N 0.164 121.404 121.223 0.030 0.000 2.083 161 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 161 L C 2.869 179.755 176.870 0.027 0.000 1.083 161 L CA 2.140 56.998 54.840 0.030 0.000 0.752 161 L CB -1.129 40.956 42.059 0.042 0.000 0.899 161 L HN 0.378 nan 8.230 nan 0.000 0.433 162 S N -1.630 114.087 115.700 0.027 0.000 2.507 162 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 162 S C 1.429 176.036 174.600 0.013 0.000 0.988 162 S CA 0.551 58.764 58.200 0.021 0.000 0.944 162 S CB -0.261 62.950 63.200 0.018 0.000 0.762 162 S HN 0.432 nan 8.310 nan 0.000 0.526 163 E N 0.951 121.158 120.200 0.011 0.000 2.489 163 E HA 0.195 4.545 4.350 -0.000 0.000 0.193 163 E C 1.422 178.025 176.600 0.005 0.000 1.057 163 E CA 0.549 56.952 56.400 0.006 0.000 0.866 163 E CB -0.230 29.472 29.700 0.003 0.000 0.916 163 E HN 0.718 nan 8.360 nan 0.000 0.500 164 G N 1.528 110.333 108.800 0.008 0.000 2.143 164 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.249 164 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.249 164 G C 0.315 175.216 174.900 0.003 0.000 0.981 164 G CA 0.206 45.309 45.100 0.006 0.000 0.665 164 G HN 0.229 nan 8.290 nan 0.000 0.528 165 L N 1.760 122.984 121.223 0.002 0.000 2.456 165 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 165 L C 1.726 178.596 176.870 -0.001 0.000 1.189 165 L CA 0.238 55.076 54.840 -0.003 0.000 0.846 165 L CB 0.432 42.488 42.059 -0.005 0.000 1.111 165 L HN 0.437 nan 8.230 nan 0.000 0.475 166 T N -1.421 113.129 114.554 -0.006 0.000 2.754 166 T HA 0.102 4.452 4.350 -0.000 0.000 0.286 166 T C 1.095 175.789 174.700 -0.009 0.000 0.997 166 T CA -0.706 61.390 62.100 -0.007 0.000 0.982 166 T CB 0.647 69.508 68.868 -0.010 0.000 1.027 166 T HN 0.492 nan 8.240 nan 0.000 0.529 167 N N 0.070 118.765 118.700 -0.009 0.000 2.149 167 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 167 N C 1.972 177.466 175.510 -0.025 0.000 1.019 167 N CA 1.171 54.213 53.050 -0.014 0.000 0.857 167 N CB -0.561 37.916 38.487 -0.017 0.000 0.997 167 N HN 0.605 nan 8.380 nan 0.000 0.426 168 K N 1.049 121.433 120.400 -0.027 0.000 2.103 168 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 168 K C 2.008 178.582 176.600 -0.043 0.000 1.052 168 K CA 1.017 57.283 56.287 -0.034 0.000 0.945 168 K CB -0.292 32.191 32.500 -0.029 0.000 0.722 168 K HN 0.405 nan 8.250 nan 0.000 0.443 169 Q N -0.384 119.394 119.800 -0.036 0.000 2.119 169 Q HA 0.047 4.387 4.340 -0.000 0.000 0.201 169 Q C 2.252 178.221 176.000 -0.052 0.000 0.972 169 Q CA 1.972 57.749 55.803 -0.044 0.000 0.847 169 Q CB -0.239 28.480 28.738 -0.031 0.000 0.903 169 Q HN 0.469 nan 8.270 nan 0.000 0.433 170 I N 0.501 121.050 120.570 -0.035 0.000 2.179 170 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 170 I C 2.413 178.504 176.117 -0.043 0.000 1.088 170 I CA 0.976 62.260 61.300 -0.026 0.000 1.357 170 I CB -0.424 37.575 38.000 -0.001 0.000 1.051 170 I HN 0.170 nan 8.210 nan 0.000 0.409 171 A N 0.370 123.161 122.820 -0.048 0.000 1.940 171 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 171 A C 1.933 179.450 177.584 -0.112 0.000 1.176 171 A CA 2.178 54.178 52.037 -0.060 0.000 0.631 171 A CB -0.600 18.365 19.000 -0.058 0.000 0.814 171 A HN 0.371 nan 8.150 nan 0.000 0.446 172 D N -0.523 119.795 120.400 -0.136 0.000 2.144 172 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 172 D C 1.314 177.393 176.300 -0.368 0.000 0.978 172 D CA 0.684 54.550 54.000 -0.223 0.000 0.833 172 D CB -0.091 40.615 40.800 -0.157 0.000 0.961 172 D HN 0.465 nan 8.370 nan 0.000 0.470 176 L N 0.497 121.769 121.223 0.082 0.000 2.279 176 L HA 0.950 5.290 4.340 -0.000 0.000 0.262 176 L C 0.380 177.243 176.870 -0.012 0.000 1.019 176 L CA -1.461 53.398 54.840 0.033 0.000 0.823 176 L CB 1.736 43.790 42.059 -0.009 0.000 1.358 176 L HN 0.166 nan 8.230 nan 0.000 0.432 177 A N 0.054 122.851 122.820 -0.038 0.000 2.407 177 A HA 0.136 4.456 4.320 -0.000 0.000 0.248 177 A C 0.996 178.535 177.584 -0.075 0.000 1.082 177 A CA -0.105 51.903 52.037 -0.048 0.000 0.785 177 A CB 0.460 19.430 19.000 -0.049 0.000 1.020 177 A HN 0.935 nan 8.150 nan 0.000 0.489 178 E N 1.133 121.297 120.200 -0.059 0.000 2.118 178 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 178 E C 1.956 178.510 176.600 -0.077 0.000 0.992 178 E CA 1.741 58.105 56.400 -0.061 0.000 0.804 178 E CB 0.047 29.721 29.700 -0.043 0.000 0.741 178 E HN 0.541 nan 8.360 nan 0.000 0.458 179 K N -0.466 119.888 120.400 -0.075 0.000 2.147 179 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 179 K C 2.156 178.676 176.600 -0.133 0.000 1.049 179 K CA 1.698 57.938 56.287 -0.079 0.000 0.936 179 K CB -0.775 31.689 32.500 -0.059 0.000 0.722 179 K HN 0.377 nan 8.250 nan 0.000 0.446 180 T N 0.382 114.817 114.554 -0.199 0.000 2.777 180 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 180 T C 1.860 176.234 174.700 -0.544 0.000 1.040 180 T CA 1.576 63.435 62.100 -0.402 0.000 1.141 180 T CB -0.287 68.328 68.868 -0.422 0.000 0.868 180 T HN 0.178 nan 8.240 nan 0.000 0.444 181 V N 1.677 121.402 119.914 -0.315 0.000 2.343 181 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 181 V C 2.514 178.567 176.094 -0.068 0.000 1.051 181 V CA 1.698 63.900 62.300 -0.164 0.000 1.036 181 V CB -0.558 31.225 31.823 -0.066 0.000 0.654 181 V HN 0.453 nan 8.190 nan 0.000 0.451 182 K N 0.283 120.642 120.400 -0.069 0.000 2.074 182 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 182 K C 1.995 178.593 176.600 -0.003 0.000 1.048 182 K CA 2.096 58.367 56.287 -0.026 0.000 0.926 182 K CB -0.195 32.287 32.500 -0.031 0.000 0.713 182 K HN 0.434 nan 8.250 nan 0.000 0.444 183 N N -0.183 118.498 118.700 -0.032 0.000 2.142 183 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 183 N C 1.641 177.242 175.510 0.152 0.000 1.023 183 N CA 1.120 54.187 53.050 0.027 0.000 0.852 183 N CB -0.411 38.074 38.487 -0.005 0.000 0.998 183 N HN 0.264 nan 8.380 nan 0.000 0.424 184 Y N 0.828 121.130 120.300 0.004 0.000 2.242 184 Y HA 0.001 4.551 4.550 -0.000 0.000 0.291 184 Y C 2.423 178.325 175.900 0.002 0.000 1.137 184 Y CA 0.033 58.136 58.100 0.005 0.000 1.181 184 Y CB -0.859 37.606 38.460 0.009 0.000 0.989 184 Y HN -0.154 nan 8.280 nan 0.000 0.527 185 V N -1.209 118.800 119.914 0.158 0.000 2.358 185 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 185 V C 2.563 178.691 176.094 0.058 0.000 1.047 185 V CA 1.846 64.198 62.300 0.087 0.000 1.035 185 V CB -0.868 30.989 31.823 0.056 0.000 0.658 185 V HN 0.367 nan 8.190 nan 0.000 0.452 186 S N -0.338 115.395 115.700 0.055 0.000 2.370 186 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 186 S C 2.201 176.819 174.600 0.031 0.000 1.033 186 S CA 1.768 59.989 58.200 0.035 0.000 1.011 186 S CB -0.225 62.993 63.200 0.031 0.000 0.852 186 S HN 0.548 nan 8.310 nan 0.000 0.457 187 R N -0.018 120.513 120.500 0.051 0.000 2.081 187 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 187 R C 2.391 178.693 176.300 0.003 0.000 1.131 187 R CA 1.529 57.647 56.100 0.029 0.000 0.960 187 R CB -0.560 29.765 30.300 0.042 0.000 0.856 187 R HN 0.435 nan 8.270 nan 0.000 0.436 188 L N 1.114 122.343 121.223 0.010 0.000 2.027 188 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 188 L C 1.932 178.783 176.870 -0.031 0.000 1.074 188 L CA 1.635 56.468 54.840 -0.012 0.000 0.745 188 L CB -0.457 41.606 42.059 0.008 0.000 0.898 188 L HN 0.114 nan 8.230 nan 0.000 0.433 189 L N -0.187 121.024 121.223 -0.019 0.000 2.013 189 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 189 L C 2.738 179.580 176.870 -0.047 0.000 1.073 189 L CA 1.469 56.288 54.840 -0.036 0.000 0.753 189 L CB -1.077 40.971 42.059 -0.017 0.000 0.890 189 L HN 0.456 nan 8.230 nan 0.000 0.432 190 A N -0.176 122.626 122.820 -0.030 0.000 1.902 190 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 190 A C 2.397 179.955 177.584 -0.044 0.000 1.181 190 A CA 1.971 53.990 52.037 -0.030 0.000 0.623 190 A CB -0.479 18.512 19.000 -0.016 0.000 0.818 190 A HN 0.329 nan 8.150 nan 0.000 0.443 191 K N -0.346 120.027 120.400 -0.046 0.000 2.032 191 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 191 K C 1.585 178.134 176.600 -0.086 0.000 1.048 191 K CA 1.596 57.850 56.287 -0.055 0.000 0.927 191 K CB -0.299 32.170 32.500 -0.051 0.000 0.712 191 K HN 0.492 nan 8.250 nan 0.000 0.441 192 L N 0.441 121.590 121.223 -0.123 0.000 2.599 192 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 192 L C 1.012 177.781 176.870 -0.169 0.000 1.141 192 L CA 0.165 54.883 54.840 -0.203 0.000 0.877 192 L CB -0.573 41.292 42.059 -0.323 0.000 1.009 192 L HN 0.497 nan 8.230 nan 0.000 0.447 196 R N 0.875 121.372 120.500 -0.004 0.000 2.725 196 R HA 0.467 4.807 4.340 -0.000 0.000 0.277 196 R C 0.486 176.791 176.300 0.008 0.000 0.987 196 R CA -0.676 55.426 56.100 0.003 0.000 0.901 196 R CB 2.047 32.350 30.300 0.005 0.000 1.207 196 R HN -0.099 nan 8.270 nan 0.000 0.463 197 R N 0.503 121.010 120.500 0.012 0.000 2.103 197 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 197 R C 1.013 177.328 176.300 0.026 0.000 1.142 197 R CA 2.374 58.486 56.100 0.019 0.000 0.960 197 R CB -0.156 30.154 30.300 0.017 0.000 0.858 197 R HN 0.599 nan 8.270 nan 0.000 0.439 198 T N 0.886 115.453 114.554 0.023 0.000 2.788 198 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 198 T C 1.678 176.402 174.700 0.039 0.000 1.044 198 T CA 1.564 63.681 62.100 0.027 0.000 1.139 198 T CB -0.089 68.792 68.868 0.021 0.000 0.867 198 T HN 0.456 nan 8.240 nan 0.000 0.454 199 Q N 0.619 120.439 119.800 0.035 0.000 2.084 199 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 199 Q C 2.710 178.757 176.000 0.079 0.000 0.978 199 Q CA 1.487 57.318 55.803 0.046 0.000 0.844 199 Q CB -0.296 28.453 28.738 0.018 0.000 0.898 199 Q HN 0.541 nan 8.270 nan 0.000 0.426 200 A N 1.117 123.975 122.820 0.062 0.000 1.898 200 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 200 A C 2.315 179.985 177.584 0.144 0.000 1.181 200 A CA 1.440 53.538 52.037 0.101 0.000 0.620 200 A CB -0.751 18.283 19.000 0.056 0.000 0.819 200 A HN 0.386 nan 8.150 nan 0.000 0.442 201 A N -0.561 122.313 122.820 0.090 0.000 1.933 201 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 201 A C 2.199 179.828 177.584 0.074 0.000 1.175 201 A CA 1.792 53.873 52.037 0.073 0.000 0.628 201 A CB -0.793 18.234 19.000 0.045 0.000 0.814 201 A HN 0.371 nan 8.150 nan 0.000 0.444 202 V N -1.396 118.569 119.914 0.085 0.000 2.379 202 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 202 V C 2.237 178.389 176.094 0.097 0.000 1.044 202 V CA 1.888 64.232 62.300 0.073 0.000 1.036 202 V CB -0.898 30.967 31.823 0.070 0.000 0.664 202 V HN 0.649 nan 8.190 nan 0.000 0.453 203 F N 1.682 121.633 119.950 0.002 0.000 2.134 203 F HA -0.155 4.372 4.527 0.000 0.000 0.299 203 F C 2.288 178.089 175.800 0.001 0.000 1.097 203 F CA 1.439 59.440 58.000 0.001 0.000 1.264 203 F CB -0.498 38.503 39.000 0.001 0.000 1.001 203 F HN 0.076 nan 8.300 nan 0.000 0.479 204 A N -0.329 122.517 122.820 0.044 0.000 1.883 204 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 204 A C 2.204 179.721 177.584 -0.111 0.000 1.186 204 A CA 2.467 54.472 52.037 -0.052 0.000 0.624 204 A CB -1.495 17.531 19.000 0.044 0.000 0.822 204 A HN 0.455 nan 8.150 nan 0.000 0.444 205 T N -0.009 114.507 114.554 -0.063 0.000 2.746 205 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 205 T C 1.742 176.386 174.700 -0.092 0.000 1.039 205 T CA 1.623 63.689 62.100 -0.057 0.000 1.142 205 T CB -0.276 68.578 68.868 -0.024 0.000 0.866 205 T HN 0.667 nan 8.240 nan 0.000 0.444 206 E N 0.524 120.649 120.200 -0.125 0.000 2.150 206 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 206 E C 2.113 178.595 176.600 -0.196 0.000 0.985 206 E CA 0.542 56.859 56.400 -0.137 0.000 0.814 206 E CB -0.198 29.426 29.700 -0.126 0.000 0.752 206 E HN 0.217 nan 8.360 nan 0.000 0.466 207 L N 1.807 122.842 121.223 -0.314 0.000 2.056 207 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 207 L C 1.832 178.604 176.870 -0.163 0.000 1.078 207 L CA 1.810 56.466 54.840 -0.308 0.000 0.749 207 L CB -0.179 41.605 42.059 -0.459 0.000 0.901 207 L HN -0.126 nan 8.230 nan 0.000 0.433 208 K N -1.416 118.909 120.400 -0.125 0.000 2.152 208 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 208 K C 2.286 178.849 176.600 -0.062 0.000 1.048 208 K CA 1.507 57.749 56.287 -0.076 0.000 0.933 208 K CB -0.081 32.386 32.500 -0.055 0.000 0.721 208 K HN 0.131 nan 8.250 nan 0.000 0.447 209 R N -0.336 120.124 120.500 -0.068 0.000 2.175 209 R HA 0.035 4.375 4.340 -0.000 0.000 0.202 209 R C 2.497 178.766 176.300 -0.052 0.000 1.018 209 R CA 1.129 57.199 56.100 -0.051 0.000 1.029 209 R CB -0.164 30.111 30.300 -0.043 0.000 0.959 209 R HN 0.500 nan 8.270 nan 0.000 0.480 210 S N 0.063 115.721 115.700 -0.070 0.000 2.406 210 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 210 S C 1.111 175.679 174.600 -0.053 0.000 1.020 210 S CA 0.675 58.838 58.200 -0.062 0.000 0.965 210 S CB 0.043 63.196 63.200 -0.078 0.000 0.798 210 S HN 0.347 nan 8.310 nan 0.000 0.488 211 R N 1.549 122.012 120.500 -0.062 0.000 2.837 211 R HA 0.333 4.673 4.340 -0.000 0.000 0.245 211 R C -3.227 173.047 176.300 -0.044 0.000 1.712 211 R CA -1.263 54.809 56.100 -0.047 0.000 1.539 211 R CB 1.385 31.658 30.300 -0.046 0.000 1.490 211 R HN 0.312 nan 8.270 nan 0.000 0.667 212 P HA 0.079 nan 4.420 nan 0.000 0.268 212 P C -1.720 175.567 177.300 -0.022 0.000 1.205 212 P CA -0.727 62.356 63.100 -0.030 0.000 0.771 212 P CB 0.151 31.836 31.700 -0.024 0.000 0.858 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 213 P CB 0.000 31.694 31.700 -0.009 0.000 0.726