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_H DATA FIRST_RESID 144 DATA SEQUENCE QDPLSGLTDQ ERTLLGLLSE GLTNKQIADR XFLAEKTVKN YVSRLLAKLG DATA SEQUENCE XERRTQAAVF ATELKR 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 144 Q HA 0.000 nan 4.340 nan 0.000 0.214 144 Q C 0.000 176.013 176.000 0.022 0.000 1.003 144 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 144 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 145 D N 4.903 125.320 120.400 0.029 0.000 2.473 145 D HA 0.390 5.030 4.640 -0.000 0.000 0.253 145 D C -1.988 174.347 176.300 0.058 0.000 1.233 145 D CA -1.798 52.223 54.000 0.034 0.000 0.908 145 D CB 1.878 42.693 40.800 0.025 0.000 1.170 145 D HN 0.200 nan 8.370 nan 0.000 0.558 146 P HA -0.022 nan 4.420 nan 0.000 0.221 146 P C 1.062 178.476 177.300 0.190 0.000 1.145 146 P CA 0.794 63.995 63.100 0.168 0.000 0.795 146 P CB 0.278 32.080 31.700 0.170 0.000 0.775 147 L N -1.713 119.579 121.223 0.115 0.000 2.685 147 L HA 0.147 4.486 4.340 -0.000 0.000 0.233 147 L C 0.560 177.462 176.870 0.053 0.000 1.173 147 L CA -0.197 54.700 54.840 0.096 0.000 0.961 147 L CB -0.447 41.651 42.059 0.066 0.000 1.217 147 L HN -0.181 nan 8.230 nan 0.000 0.478 148 S N 0.634 116.361 115.700 0.045 0.000 2.552 148 S HA 0.240 4.710 4.470 -0.000 0.000 0.289 148 S C 1.360 175.966 174.600 0.010 0.000 1.304 148 S CA 0.713 58.926 58.200 0.022 0.000 1.063 148 S CB 0.876 64.087 63.200 0.019 0.000 0.848 148 S HN 0.680 nan 8.310 nan 0.000 0.499 149 G N 2.081 110.882 108.800 0.001 0.000 2.189 149 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 149 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 149 G C 0.007 174.898 174.900 -0.016 0.000 0.975 149 G CA 0.167 45.261 45.100 -0.009 0.000 0.644 149 G HN 0.595 nan 8.290 nan 0.000 0.537 150 L N 1.968 123.187 121.223 -0.007 0.000 2.292 150 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 150 L C 1.484 178.340 176.870 -0.023 0.000 1.065 150 L CA -0.306 54.525 54.840 -0.016 0.000 0.806 150 L CB 1.112 43.175 42.059 0.007 0.000 1.175 150 L HN 0.352 nan 8.230 nan 0.000 0.431 151 T N -2.384 112.141 114.554 -0.048 0.000 2.748 151 T HA 0.024 4.373 4.350 -0.000 0.000 0.304 151 T C 0.859 175.538 174.700 -0.036 0.000 1.041 151 T CA -0.682 61.387 62.100 -0.051 0.000 1.033 151 T CB 0.919 69.732 68.868 -0.091 0.000 0.995 151 T HN 0.528 nan 8.240 nan 0.000 0.536 152 D N 0.381 120.766 120.400 -0.025 0.000 2.133 152 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 152 D C 2.231 178.528 176.300 -0.005 0.000 0.997 152 D CA 1.392 55.387 54.000 -0.009 0.000 0.840 152 D CB -0.131 40.668 40.800 -0.002 0.000 0.947 152 D HN 0.552 nan 8.370 nan 0.000 0.452 153 Q N 0.453 120.240 119.800 -0.022 0.000 2.119 153 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 153 Q C 2.063 178.054 176.000 -0.014 0.000 0.972 153 Q CA 0.838 56.637 55.803 -0.007 0.000 0.847 153 Q CB -0.167 28.548 28.738 -0.040 0.000 0.903 153 Q HN 0.536 nan 8.270 nan 0.000 0.433 154 E N 0.207 120.373 120.200 -0.057 0.000 2.152 154 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 154 E C 2.102 178.709 176.600 0.011 0.000 0.983 154 E CA 0.398 56.774 56.400 -0.039 0.000 0.818 154 E CB 0.094 29.752 29.700 -0.071 0.000 0.758 154 E HN 0.228 nan 8.360 nan 0.000 0.467 155 R N -0.016 120.492 120.500 0.014 0.000 2.073 155 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 155 R C 2.418 178.739 176.300 0.035 0.000 1.120 155 R CA 1.555 57.674 56.100 0.031 0.000 0.967 155 R CB -0.298 30.016 30.300 0.023 0.000 0.862 155 R HN 0.053 nan 8.270 nan 0.000 0.436 156 T N 1.876 116.449 114.554 0.033 0.000 2.746 156 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 156 T C 1.765 176.495 174.700 0.049 0.000 1.039 156 T CA 0.933 63.057 62.100 0.040 0.000 1.142 156 T CB -0.186 68.709 68.868 0.045 0.000 0.866 156 T HN 0.142 nan 8.240 nan 0.000 0.444 157 L N 0.456 121.715 121.223 0.059 0.000 2.013 157 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 157 L C 2.451 179.359 176.870 0.062 0.000 1.073 157 L CA 1.471 56.354 54.840 0.071 0.000 0.753 157 L CB -0.430 41.682 42.059 0.089 0.000 0.890 157 L HN 0.260 nan 8.230 nan 0.000 0.432 158 L N 0.150 121.411 121.223 0.063 0.000 2.012 158 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 158 L C 2.366 179.271 176.870 0.058 0.000 1.073 158 L CA 2.279 57.164 54.840 0.076 0.000 0.748 158 L CB -1.213 40.907 42.059 0.101 0.000 0.891 158 L HN 0.238 nan 8.230 nan 0.000 0.431 159 G N -1.074 107.751 108.800 0.042 0.000 2.422 159 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 159 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 159 G C 1.578 176.493 174.900 0.025 0.000 1.140 159 G CA 0.930 46.045 45.100 0.026 0.000 0.775 159 G HN 0.437 nan 8.290 nan 0.000 0.545 160 L N -0.221 121.021 121.223 0.032 0.000 2.209 160 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 160 L C 2.747 179.633 176.870 0.027 0.000 1.094 160 L CA 0.054 54.910 54.840 0.027 0.000 0.790 160 L CB -0.229 41.848 42.059 0.030 0.000 0.932 160 L HN 0.155 nan 8.230 nan 0.000 0.447 161 L N -0.174 121.071 121.223 0.037 0.000 2.079 161 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 161 L C 2.796 179.685 176.870 0.032 0.000 1.081 161 L CA 1.708 56.570 54.840 0.037 0.000 0.752 161 L CB -0.584 41.504 42.059 0.049 0.000 0.896 161 L HN 0.410 nan 8.230 nan 0.000 0.433 162 S N -1.184 114.535 115.700 0.032 0.000 2.507 162 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 162 S C 1.490 176.099 174.600 0.014 0.000 0.988 162 S CA 0.609 58.823 58.200 0.024 0.000 0.944 162 S CB -0.201 63.009 63.200 0.017 0.000 0.762 162 S HN 0.397 nan 8.310 nan 0.000 0.526 163 E N 0.969 121.177 120.200 0.013 0.000 2.489 163 E HA 0.192 4.542 4.350 -0.000 0.000 0.193 163 E C 1.331 177.936 176.600 0.008 0.000 1.057 163 E CA 0.511 56.916 56.400 0.008 0.000 0.866 163 E CB -0.234 29.470 29.700 0.007 0.000 0.916 163 E HN 0.729 nan 8.360 nan 0.000 0.500 164 G N 1.562 110.369 108.800 0.011 0.000 2.143 164 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.248 164 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.248 164 G C 0.256 175.160 174.900 0.007 0.000 0.991 164 G CA 0.165 45.271 45.100 0.010 0.000 0.689 164 G HN 0.220 nan 8.290 nan 0.000 0.522 165 L N 1.352 122.580 121.223 0.008 0.000 2.417 165 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 165 L C 1.661 178.533 176.870 0.004 0.000 1.158 165 L CA -0.042 54.800 54.840 0.003 0.000 0.819 165 L CB 0.781 42.842 42.059 0.003 0.000 1.112 165 L HN 0.411 nan 8.230 nan 0.000 0.458 166 T N -2.008 112.545 114.554 -0.002 0.000 2.816 166 T HA 0.117 4.467 4.350 -0.000 0.000 0.282 166 T C 1.031 175.728 174.700 -0.004 0.000 0.993 166 T CA -0.733 61.365 62.100 -0.003 0.000 0.994 166 T CB 0.693 69.556 68.868 -0.008 0.000 1.025 166 T HN 0.473 nan 8.240 nan 0.000 0.529 167 N N 0.124 118.821 118.700 -0.005 0.000 2.149 167 N HA -0.118 4.621 4.740 -0.000 0.000 0.188 167 N C 1.965 177.462 175.510 -0.021 0.000 1.019 167 N CA 0.974 54.018 53.050 -0.010 0.000 0.857 167 N CB -0.523 37.957 38.487 -0.012 0.000 0.997 167 N HN 0.549 nan 8.380 nan 0.000 0.426 168 K N 0.979 121.365 120.400 -0.024 0.000 2.057 168 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 168 K C 2.093 178.669 176.600 -0.039 0.000 1.050 168 K CA 1.050 57.317 56.287 -0.033 0.000 0.935 168 K CB -0.277 32.205 32.500 -0.030 0.000 0.715 168 K HN 0.418 nan 8.250 nan 0.000 0.439 169 Q N -0.436 119.346 119.800 -0.031 0.000 2.119 169 Q HA 0.023 4.363 4.340 -0.000 0.000 0.201 169 Q C 2.209 178.188 176.000 -0.035 0.000 0.972 169 Q CA 2.005 57.787 55.803 -0.034 0.000 0.847 169 Q CB -0.241 28.483 28.738 -0.023 0.000 0.903 169 Q HN 0.446 nan 8.270 nan 0.000 0.433 170 I N 0.457 121.014 120.570 -0.021 0.000 2.252 170 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 170 I C 2.387 178.491 176.117 -0.022 0.000 1.102 170 I CA 0.890 62.185 61.300 -0.009 0.000 1.385 170 I CB -0.374 37.633 38.000 0.012 0.000 1.064 170 I HN 0.162 nan 8.210 nan 0.000 0.414 171 A N 0.251 123.049 122.820 -0.036 0.000 1.940 171 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 171 A C 1.966 179.490 177.584 -0.100 0.000 1.176 171 A CA 2.378 54.383 52.037 -0.052 0.000 0.631 171 A CB -0.726 18.240 19.000 -0.057 0.000 0.814 171 A HN 0.413 nan 8.150 nan 0.000 0.446 172 D N -0.847 119.479 120.400 -0.122 0.000 2.117 172 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 172 D C 1.398 177.534 176.300 -0.274 0.000 0.987 172 D CA 0.774 54.650 54.000 -0.207 0.000 0.829 172 D CB 0.009 40.719 40.800 -0.150 0.000 0.961 172 D HN 0.453 nan 8.370 nan 0.000 0.460 176 L N 0.668 121.939 121.223 0.079 0.000 2.323 176 L HA 0.913 5.253 4.340 -0.000 0.000 0.265 176 L C 0.377 177.232 176.870 -0.025 0.000 1.012 176 L CA -1.349 53.505 54.840 0.024 0.000 0.820 176 L CB 1.844 43.888 42.059 -0.024 0.000 1.334 176 L HN 0.160 nan 8.230 nan 0.000 0.427 177 A N 0.463 123.255 122.820 -0.045 0.000 2.445 177 A HA 0.095 4.415 4.320 -0.000 0.000 0.242 177 A C 1.071 178.606 177.584 -0.082 0.000 1.075 177 A CA -0.026 51.977 52.037 -0.056 0.000 0.777 177 A CB 0.347 19.315 19.000 -0.053 0.000 1.013 177 A HN 0.955 nan 8.150 nan 0.000 0.493 178 E N 1.199 121.361 120.200 -0.064 0.000 2.097 178 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 178 E C 2.070 178.624 176.600 -0.076 0.000 1.000 178 E CA 1.865 58.228 56.400 -0.063 0.000 0.804 178 E CB 0.040 29.713 29.700 -0.045 0.000 0.740 178 E HN 0.600 nan 8.360 nan 0.000 0.454 179 K N -0.341 120.014 120.400 -0.075 0.000 2.097 179 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 179 K C 2.111 178.634 176.600 -0.130 0.000 1.049 179 K CA 1.869 58.110 56.287 -0.077 0.000 0.933 179 K CB -0.979 31.486 32.500 -0.058 0.000 0.717 179 K HN 0.371 nan 8.250 nan 0.000 0.442 180 T N 0.653 115.093 114.554 -0.190 0.000 2.746 180 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 180 T C 1.827 176.221 174.700 -0.511 0.000 1.039 180 T CA 1.724 63.593 62.100 -0.385 0.000 1.142 180 T CB -0.572 68.044 68.868 -0.420 0.000 0.866 180 T HN 0.375 nan 8.240 nan 0.000 0.444 181 V N 1.337 121.078 119.914 -0.289 0.000 2.427 181 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 181 V C 2.315 178.378 176.094 -0.052 0.000 1.051 181 V CA 2.159 64.369 62.300 -0.150 0.000 1.048 181 V CB -0.637 31.160 31.823 -0.043 0.000 0.666 181 V HN 0.418 nan 8.190 nan 0.000 0.456 182 K N 0.304 120.669 120.400 -0.058 0.000 2.009 182 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 182 K C 2.104 178.709 176.600 0.010 0.000 1.049 182 K CA 2.288 58.566 56.287 -0.016 0.000 0.929 182 K CB -0.375 32.111 32.500 -0.024 0.000 0.714 182 K HN 0.578 nan 8.250 nan 0.000 0.440 183 N N 0.049 118.740 118.700 -0.016 0.000 2.061 183 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 183 N C 1.786 177.405 175.510 0.182 0.000 1.030 183 N CA 1.458 54.535 53.050 0.045 0.000 0.856 183 N CB -0.638 37.854 38.487 0.008 0.000 1.023 183 N HN 0.298 nan 8.380 nan 0.000 0.424 184 Y N 1.042 121.347 120.300 0.008 0.000 2.200 184 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 184 Y C 2.547 178.452 175.900 0.008 0.000 1.137 184 Y CA -0.015 58.090 58.100 0.009 0.000 1.163 184 Y CB -0.966 37.502 38.460 0.014 0.000 0.988 184 Y HN -0.159 nan 8.280 nan 0.000 0.518 185 V N -0.936 119.085 119.914 0.179 0.000 2.392 185 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 185 V C 2.361 178.495 176.094 0.067 0.000 1.059 185 V CA 2.048 64.407 62.300 0.098 0.000 1.051 185 V CB -0.841 31.021 31.823 0.065 0.000 0.658 185 V HN 0.312 nan 8.190 nan 0.000 0.455 186 S N -0.672 115.068 115.700 0.067 0.000 2.368 186 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 186 S C 2.101 176.723 174.600 0.037 0.000 1.029 186 S CA 1.293 59.519 58.200 0.043 0.000 0.988 186 S CB -0.231 62.992 63.200 0.039 0.000 0.838 186 S HN 0.550 nan 8.310 nan 0.000 0.462 187 R N 0.590 121.124 120.500 0.057 0.000 2.081 187 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 187 R C 2.357 178.659 176.300 0.003 0.000 1.131 187 R CA 1.226 57.343 56.100 0.028 0.000 0.960 187 R CB -0.626 29.692 30.300 0.030 0.000 0.856 187 R HN 0.290 nan 8.270 nan 0.000 0.436 188 L N 0.874 122.104 121.223 0.012 0.000 2.012 188 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 188 L C 1.894 178.755 176.870 -0.016 0.000 1.073 188 L CA 1.711 56.549 54.840 -0.003 0.000 0.748 188 L CB -0.491 41.580 42.059 0.020 0.000 0.891 188 L HN 0.062 nan 8.230 nan 0.000 0.431 189 L N 0.139 121.358 121.223 -0.006 0.000 2.046 189 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 189 L C 2.768 179.616 176.870 -0.037 0.000 1.077 189 L CA 1.976 56.802 54.840 -0.024 0.000 0.747 189 L CB -1.875 40.178 42.059 -0.009 0.000 0.896 189 L HN 0.416 nan 8.230 nan 0.000 0.432 190 A N -0.543 122.264 122.820 -0.022 0.000 1.884 190 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 190 A C 2.360 179.920 177.584 -0.040 0.000 1.197 190 A CA 2.237 54.258 52.037 -0.026 0.000 0.637 190 A CB -0.547 18.445 19.000 -0.013 0.000 0.827 190 A HN 0.425 nan 8.150 nan 0.000 0.450 191 K N -0.670 119.705 120.400 -0.041 0.000 2.147 191 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 191 K C 1.621 178.174 176.600 -0.079 0.000 1.049 191 K CA 1.130 57.387 56.287 -0.050 0.000 0.936 191 K CB -0.274 32.200 32.500 -0.043 0.000 0.722 191 K HN 0.484 nan 8.250 nan 0.000 0.446 192 L N 0.130 121.290 121.223 -0.106 0.000 2.492 192 L HA 0.058 4.398 4.340 -0.000 0.000 0.223 192 L C 0.949 177.715 176.870 -0.174 0.000 1.132 192 L CA 0.083 54.809 54.840 -0.191 0.000 0.850 192 L CB -0.557 41.348 42.059 -0.256 0.000 0.966 192 L HN 0.345 nan 8.230 nan 0.000 0.454 196 R N 1.027 121.524 120.500 -0.004 0.000 2.744 196 R HA 0.436 4.776 4.340 -0.000 0.000 0.279 196 R C 0.480 176.786 176.300 0.010 0.000 0.977 196 R CA -0.602 55.500 56.100 0.004 0.000 0.906 196 R CB 1.938 32.241 30.300 0.005 0.000 1.197 196 R HN -0.047 nan 8.270 nan 0.000 0.463 197 R N 0.580 121.089 120.500 0.015 0.000 2.091 197 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 197 R C 1.116 177.433 176.300 0.029 0.000 1.136 197 R CA 2.295 58.409 56.100 0.022 0.000 0.959 197 R CB -0.038 30.274 30.300 0.020 0.000 0.856 197 R HN 0.561 nan 8.270 nan 0.000 0.437 198 T N 0.946 115.514 114.554 0.024 0.000 2.720 198 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 198 T C 1.727 176.451 174.700 0.039 0.000 1.037 198 T CA 1.629 63.746 62.100 0.028 0.000 1.144 198 T CB -0.127 68.753 68.868 0.021 0.000 0.864 198 T HN 0.438 nan 8.240 nan 0.000 0.444 199 Q N 0.478 120.298 119.800 0.033 0.000 2.061 199 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 199 Q C 2.691 178.737 176.000 0.076 0.000 0.984 199 Q CA 1.584 57.412 55.803 0.042 0.000 0.846 199 Q CB -0.322 28.423 28.738 0.012 0.000 0.902 199 Q HN 0.559 nan 8.270 nan 0.000 0.421 200 A N 0.889 123.748 122.820 0.064 0.000 1.930 200 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 200 A C 2.273 179.948 177.584 0.153 0.000 1.175 200 A CA 1.501 53.604 52.037 0.110 0.000 0.627 200 A CB -0.719 18.323 19.000 0.070 0.000 0.815 200 A HN 0.402 nan 8.150 nan 0.000 0.443 201 A N -0.632 122.245 122.820 0.095 0.000 1.930 201 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 201 A C 2.200 179.828 177.584 0.074 0.000 1.175 201 A CA 1.698 53.779 52.037 0.074 0.000 0.627 201 A CB -0.773 18.255 19.000 0.046 0.000 0.815 201 A HN 0.357 nan 8.150 nan 0.000 0.443 202 V N -1.220 118.746 119.914 0.086 0.000 2.358 202 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 202 V C 2.252 178.410 176.094 0.107 0.000 1.047 202 V CA 1.932 64.278 62.300 0.077 0.000 1.035 202 V CB -0.908 30.958 31.823 0.073 0.000 0.658 202 V HN 0.654 nan 8.190 nan 0.000 0.452 203 F N 1.741 121.693 119.950 0.003 0.000 2.134 203 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 203 F C 2.255 178.057 175.800 0.003 0.000 1.097 203 F CA 1.542 59.544 58.000 0.003 0.000 1.264 203 F CB -0.540 38.462 39.000 0.003 0.000 1.001 203 F HN 0.071 nan 8.300 nan 0.000 0.479 204 A N -0.351 122.460 122.820 -0.014 0.000 1.902 204 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 204 A C 2.189 179.693 177.584 -0.134 0.000 1.181 204 A CA 2.221 54.185 52.037 -0.121 0.000 0.623 204 A CB -1.461 17.550 19.000 0.018 0.000 0.818 204 A HN 0.452 nan 8.150 nan 0.000 0.443 205 T N -0.051 114.465 114.554 -0.064 0.000 2.684 205 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 205 T C 1.788 176.436 174.700 -0.086 0.000 1.036 205 T CA 1.779 63.845 62.100 -0.055 0.000 1.148 205 T CB -0.278 68.578 68.868 -0.020 0.000 0.863 205 T HN 0.654 nan 8.240 nan 0.000 0.436 206 E N 0.534 120.670 120.200 -0.106 0.000 2.077 206 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 206 E C 2.260 178.759 176.600 -0.169 0.000 0.989 206 E CA 0.723 57.056 56.400 -0.112 0.000 0.800 206 E CB -0.253 29.394 29.700 -0.088 0.000 0.746 206 E HN 0.342 nan 8.360 nan 0.000 0.452 207 L N 0.874 121.918 121.223 -0.299 0.000 2.079 207 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 207 L C 2.126 178.894 176.870 -0.169 0.000 1.081 207 L CA 1.356 56.014 54.840 -0.304 0.000 0.752 207 L CB -0.231 41.548 42.059 -0.468 0.000 0.896 207 L HN 0.109 nan 8.230 nan 0.000 0.433 208 K N -1.109 119.211 120.400 -0.133 0.000 2.504 208 K HA -0.088 4.232 4.320 -0.000 0.000 0.195 208 K C 1.058 177.621 176.600 -0.063 0.000 1.036 208 K CA 0.048 56.285 56.287 -0.082 0.000 0.984 208 K CB 0.001 32.463 32.500 -0.062 0.000 0.788 208 K HN 0.098 nan 8.250 nan 0.000 0.488 209 R N 0.000 120.459 120.500 -0.068 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 209 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535