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 1k6o_1_B DATA FIRST_RESID 137 DATA SEQUENCE GKKTRGRVKI KMEFIDNKLR RYTTFSKRKT GIMKKAYELS TLTGTQVLLL DATA SEQUENCE VASETGHVYT FATRKLQPMI TSETGKALIQ TCLNS 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 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 137 G C 0.000 174.899 174.900 -0.002 0.000 0.946 137 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 138 K N -0.260 120.139 120.400 -0.002 0.000 2.098 138 K HA 0.751 5.071 4.320 -0.000 0.000 0.244 138 K C 1.440 178.039 176.600 -0.003 0.000 1.014 138 K CA 1.045 57.331 56.287 -0.003 0.000 0.917 138 K CB -0.048 32.450 32.500 -0.003 0.000 1.072 138 K HN 1.482 nan 8.250 nan 0.000 0.477 139 K N 0.164 120.563 120.400 -0.003 0.000 2.097 139 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 139 K C 1.411 178.009 176.600 -0.003 0.000 1.050 139 K CA 2.099 58.385 56.287 -0.003 0.000 0.938 139 K CB -0.561 31.938 32.500 -0.003 0.000 0.718 139 K HN 1.282 nan 8.250 nan 0.000 0.442 140 T N -4.269 110.283 114.554 -0.003 0.000 2.865 140 T HA 0.473 4.823 4.350 -0.000 0.000 0.294 140 T C 0.488 175.186 174.700 -0.004 0.000 1.119 140 T CA -0.682 61.416 62.100 -0.003 0.000 1.007 140 T CB 1.822 70.688 68.868 -0.004 0.000 1.225 140 T HN 0.172 nan 8.240 nan 0.000 0.515 141 R N 0.319 120.817 120.500 -0.004 0.000 2.280 141 R HA 0.309 4.649 4.340 -0.000 0.000 0.207 141 R C 1.513 177.811 176.300 -0.004 0.000 1.043 141 R CA 0.778 56.875 56.100 -0.004 0.000 1.006 141 R CB -0.864 29.433 30.300 -0.004 0.000 0.885 141 R HN 1.093 nan 8.270 nan 0.000 0.467 142 G N 1.517 110.314 108.800 -0.005 0.000 2.681 142 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 142 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 142 G C -0.773 174.124 174.900 -0.006 0.000 1.353 142 G CA -0.267 44.830 45.100 -0.005 0.000 0.872 142 G HN 0.390 nan 8.290 nan 0.000 0.557 143 R N -0.261 120.234 120.500 -0.007 0.000 2.370 143 R HA 0.450 4.790 4.340 -0.000 0.000 0.309 143 R C 0.594 176.889 176.300 -0.007 0.000 1.059 143 R CA 0.123 56.218 56.100 -0.008 0.000 0.981 143 R CB 0.256 30.550 30.300 -0.009 0.000 0.972 143 R HN 1.377 nan 8.270 nan 0.000 0.437 144 V N 0.785 120.695 119.914 -0.007 0.000 2.398 144 V HA 0.567 4.687 4.120 -0.000 0.000 0.286 144 V C 0.192 176.282 176.094 -0.006 0.000 1.026 144 V CA -1.013 61.283 62.300 -0.006 0.000 0.868 144 V CB 1.076 32.895 31.823 -0.006 0.000 0.982 144 V HN 0.858 nan 8.190 nan 0.000 0.443 145 K N 3.861 124.258 120.400 -0.005 0.000 2.484 145 K HA 0.473 4.793 4.320 -0.000 0.000 0.280 145 K C -0.696 175.901 176.600 -0.004 0.000 1.013 145 K CA 0.449 56.733 56.287 -0.005 0.000 1.029 145 K CB 0.307 32.805 32.500 -0.003 0.000 0.902 145 K HN 1.058 nan 8.250 nan 0.000 0.481 146 I N 0.975 121.543 120.570 -0.004 0.000 2.740 146 I HA 0.591 4.760 4.170 -0.000 0.000 0.303 146 I C 0.542 176.660 176.117 0.001 0.000 1.044 146 I CA -0.799 60.499 61.300 -0.003 0.000 1.064 146 I CB 1.859 39.855 38.000 -0.007 0.000 1.249 146 I HN 0.890 nan 8.210 nan 0.000 0.433 147 K N 4.963 125.365 120.400 0.003 0.000 2.414 147 K HA 0.119 4.439 4.320 -0.000 0.000 0.272 147 K C 0.216 176.825 176.600 0.015 0.000 0.993 147 K CA 0.300 56.593 56.287 0.010 0.000 0.964 147 K CB -0.191 32.316 32.500 0.012 0.000 0.925 147 K HN 0.746 nan 8.250 nan 0.000 0.487 148 M N 2.188 121.801 119.600 0.022 0.000 2.652 148 M HA 0.098 4.578 4.480 -0.000 0.000 0.226 148 M C 0.335 176.664 176.300 0.049 0.000 1.244 148 M CA 0.052 55.370 55.300 0.029 0.000 0.986 148 M CB -0.905 31.710 32.600 0.024 0.000 1.666 148 M HN 0.809 nan 8.290 nan 0.000 0.460 149 E N -1.033 119.202 120.200 0.058 0.000 2.601 149 E HA 0.244 4.594 4.350 -0.000 0.000 0.250 149 E C -0.740 175.949 176.600 0.148 0.000 1.099 149 E CA -0.969 55.490 56.400 0.098 0.000 0.968 149 E CB 0.400 30.153 29.700 0.089 0.000 1.290 149 E HN 0.139 nan 8.360 nan 0.000 0.505 150 F N 1.004 120.968 119.950 0.024 0.000 2.529 150 F HA 0.250 4.777 4.527 -0.000 0.000 0.365 150 F C -0.101 175.719 175.800 0.035 0.000 1.102 150 F CA -0.631 57.388 58.000 0.032 0.000 1.271 150 F CB 0.354 39.373 39.000 0.031 0.000 1.120 150 F HN 0.271 nan 8.300 nan 0.000 0.579 151 I N 6.496 126.621 120.570 -0.741 0.000 2.308 151 I HA 0.019 4.189 4.170 -0.000 0.000 0.293 151 I C 0.827 176.384 176.117 -0.934 0.000 1.078 151 I CA 0.035 60.964 61.300 -0.618 0.000 1.292 151 I CB 0.703 38.498 38.000 -0.342 0.000 1.423 151 I HN 0.662 nan 8.210 nan 0.000 0.493 152 D N 5.101 125.205 120.400 -0.493 0.000 2.178 152 D HA -0.174 4.466 4.640 -0.000 0.000 0.202 152 D C 1.035 177.227 176.300 -0.181 0.000 0.974 152 D CA 1.015 54.847 54.000 -0.280 0.000 0.841 152 D CB 0.226 40.984 40.800 -0.070 0.000 0.953 152 D HN 0.539 nan 8.370 nan 0.000 0.478 153 N N 0.424 119.028 118.700 -0.159 0.000 2.416 153 N HA -0.064 4.676 4.740 -0.000 0.000 0.265 153 N C 1.017 176.483 175.510 -0.074 0.000 1.195 153 N CA -0.190 52.804 53.050 -0.092 0.000 0.943 153 N CB 0.450 38.896 38.487 -0.068 0.000 1.115 153 N HN 0.006 nan 8.380 nan 0.000 0.481 154 K N 3.337 123.702 120.400 -0.059 0.000 2.211 154 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 154 K C 1.452 178.002 176.600 -0.084 0.000 1.047 154 K CA 1.011 57.264 56.287 -0.058 0.000 0.935 154 K CB 0.114 32.522 32.500 -0.153 0.000 0.728 154 K HN 0.542 nan 8.250 nan 0.000 0.452 155 L N 0.701 121.881 121.223 -0.071 0.000 2.221 155 L HA 0.083 4.423 4.340 -0.000 0.000 0.202 155 L C 2.044 178.940 176.870 0.044 0.000 1.074 155 L CA 1.117 55.937 54.840 -0.035 0.000 0.795 155 L CB -0.206 41.820 42.059 -0.055 0.000 0.960 155 L HN 0.009 nan 8.230 nan 0.000 0.458 156 R N -0.710 119.798 120.500 0.013 0.000 2.096 156 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 156 R C 2.358 178.685 176.300 0.045 0.000 1.127 156 R CA 1.430 57.540 56.100 0.016 0.000 0.968 156 R CB -0.369 29.921 30.300 -0.017 0.000 0.861 156 R HN 0.319 nan 8.270 nan 0.000 0.440 157 R N 0.123 120.652 120.500 0.049 0.000 2.070 157 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 157 R C 1.921 178.334 176.300 0.189 0.000 1.138 157 R CA 1.686 57.832 56.100 0.077 0.000 0.936 157 R CB -0.376 29.947 30.300 0.038 0.000 0.839 157 R HN 0.166 nan 8.270 nan 0.000 0.429 158 Y N 1.218 121.528 120.300 0.017 0.000 2.151 158 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 158 Y C 2.830 178.782 175.900 0.086 0.000 1.166 158 Y CA 2.162 60.284 58.100 0.037 0.000 1.163 158 Y CB -0.886 37.570 38.460 -0.006 0.000 0.974 158 Y HN 0.378 nan 8.280 nan 0.000 0.511 159 T N -4.030 110.648 114.554 0.207 0.000 2.674 159 T HA -0.191 4.159 4.350 -0.000 0.000 0.265 159 T C 1.923 176.681 174.700 0.097 0.000 1.039 159 T CA 1.929 64.105 62.100 0.126 0.000 1.150 159 T CB -1.113 67.801 68.868 0.076 0.000 0.864 159 T HN 0.257 nan 8.240 nan 0.000 0.427 160 T N 1.631 116.235 114.554 0.084 0.000 2.759 160 T HA -0.020 4.329 4.350 -0.000 0.000 0.269 160 T C 1.354 176.075 174.700 0.034 0.000 1.042 160 T CA 1.340 63.466 62.100 0.043 0.000 1.140 160 T CB -0.668 68.219 68.868 0.032 0.000 0.864 160 T HN 0.446 nan 8.240 nan 0.000 0.455 161 F N 2.218 122.132 119.950 -0.060 0.000 2.134 161 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 161 F C 2.382 178.102 175.800 -0.133 0.000 1.097 161 F CA 1.194 59.132 58.000 -0.103 0.000 1.264 161 F CB -0.472 38.431 39.000 -0.162 0.000 1.001 161 F HN 0.048 nan 8.300 nan 0.000 0.479 162 S N 0.728 116.496 115.700 0.113 0.000 2.338 162 S HA -0.160 4.310 4.470 -0.000 0.000 0.218 162 S C 1.936 176.451 174.600 -0.141 0.000 1.032 162 S CA 1.013 59.202 58.200 -0.018 0.000 0.999 162 S CB -0.364 62.876 63.200 0.066 0.000 0.905 162 S HN 0.213 nan 8.310 nan 0.000 0.439 163 K N 1.521 121.875 120.400 -0.077 0.000 2.077 163 K HA -0.079 4.241 4.320 -0.000 0.000 0.213 163 K C 2.201 178.723 176.600 -0.130 0.000 1.051 163 K CA 1.373 57.611 56.287 -0.082 0.000 0.929 163 K CB -0.444 32.028 32.500 -0.047 0.000 0.715 163 K HN 0.307 nan 8.250 nan 0.000 0.451 164 R N 0.662 121.056 120.500 -0.177 0.000 2.056 164 R HA -0.054 4.286 4.340 -0.000 0.000 0.227 164 R C 2.340 178.478 176.300 -0.269 0.000 1.149 164 R CA 0.874 56.853 56.100 -0.201 0.000 0.937 164 R CB -0.572 29.603 30.300 -0.209 0.000 0.835 164 R HN 0.228 nan 8.270 nan 0.000 0.430 165 K N 0.526 120.652 120.400 -0.458 0.000 2.189 165 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 165 K C 1.998 178.419 176.600 -0.299 0.000 1.046 165 K CA 2.159 58.152 56.287 -0.491 0.000 0.928 165 K CB -0.244 31.733 32.500 -0.872 0.000 0.720 165 K HN 0.395 nan 8.250 nan 0.000 0.458 166 T N -1.028 113.378 114.554 -0.247 0.000 2.821 166 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 166 T C 1.875 176.499 174.700 -0.127 0.000 1.046 166 T CA 1.637 63.642 62.100 -0.159 0.000 1.139 166 T CB -0.400 68.395 68.868 -0.121 0.000 0.871 166 T HN 0.401 nan 8.240 nan 0.000 0.454 167 G N 0.424 109.148 108.800 -0.127 0.000 2.441 167 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 167 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 167 G C 1.674 176.516 174.900 -0.097 0.000 1.164 167 G CA 0.753 45.794 45.100 -0.098 0.000 0.811 167 G HN 0.482 nan 8.290 nan 0.000 0.535 168 I N 0.972 121.475 120.570 -0.111 0.000 2.163 168 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 168 I C 2.559 178.624 176.117 -0.087 0.000 1.085 168 I CA 1.365 62.611 61.300 -0.089 0.000 1.347 168 I CB -0.079 37.863 38.000 -0.096 0.000 1.044 168 I HN 0.035 nan 8.210 nan 0.000 0.408 169 M N 0.077 119.617 119.600 -0.101 0.000 2.149 169 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 169 M C 2.326 178.495 176.300 -0.218 0.000 1.064 169 M CA 1.709 56.937 55.300 -0.120 0.000 1.102 169 M CB -1.360 31.191 32.600 -0.082 0.000 1.369 169 M HN 0.320 nan 8.290 nan 0.000 0.408 170 K N 0.462 120.774 120.400 -0.147 0.000 2.009 170 K HA -0.180 4.139 4.320 -0.000 0.000 0.210 170 K C 2.071 178.623 176.600 -0.079 0.000 1.049 170 K CA 1.292 57.518 56.287 -0.103 0.000 0.929 170 K CB 0.089 32.552 32.500 -0.063 0.000 0.714 170 K HN 0.078 nan 8.250 nan 0.000 0.440 171 K N 0.372 120.724 120.400 -0.079 0.000 2.044 171 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 171 K C 2.175 178.723 176.600 -0.086 0.000 1.049 171 K CA 1.535 57.783 56.287 -0.065 0.000 0.927 171 K CB -0.624 31.847 32.500 -0.047 0.000 0.713 171 K HN 0.306 nan 8.250 nan 0.000 0.443 172 A N 1.127 123.878 122.820 -0.114 0.000 1.892 172 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 172 A C 2.225 179.688 177.584 -0.203 0.000 1.188 172 A CA 1.958 53.956 52.037 -0.065 0.000 0.631 172 A CB -0.996 18.019 19.000 0.024 0.000 0.822 172 A HN 0.450 nan 8.150 nan 0.000 0.447 173 Y N 1.116 120.930 120.300 -0.810 0.000 2.097 173 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 173 Y C 2.267 178.066 175.900 -0.168 0.000 1.152 173 Y CA 2.135 59.849 58.100 -0.645 0.000 1.136 173 Y CB -0.582 37.522 38.460 -0.593 0.000 0.975 173 Y HN 0.496 nan 8.280 nan 0.000 0.498 174 E N 0.248 120.237 120.200 -0.351 0.000 2.021 174 E HA -0.296 4.054 4.350 -0.000 0.000 0.200 174 E C 2.156 178.612 176.600 -0.239 0.000 1.015 174 E CA 1.727 57.908 56.400 -0.366 0.000 0.824 174 E CB -0.882 28.729 29.700 -0.149 0.000 0.762 174 E HN 0.487 nan 8.360 nan 0.000 0.454 175 L N 1.567 122.719 121.223 -0.117 0.000 1.978 175 L HA -0.260 4.080 4.340 -0.000 0.000 0.218 175 L C 2.538 179.385 176.870 -0.038 0.000 1.075 175 L CA 2.442 57.250 54.840 -0.054 0.000 0.767 175 L CB -1.126 40.929 42.059 -0.006 0.000 0.890 175 L HN 0.081 nan 8.230 nan 0.000 0.434 176 S N -1.259 114.456 115.700 0.024 0.000 2.404 176 S HA -0.314 4.156 4.470 -0.000 0.000 0.230 176 S C 2.077 176.671 174.600 -0.009 0.000 1.046 176 S CA 3.128 61.383 58.200 0.091 0.000 1.135 176 S CB -0.946 62.460 63.200 0.344 0.000 1.056 176 S HN 0.832 nan 8.310 nan 0.000 0.426 177 T N -0.221 114.256 114.554 -0.129 0.000 2.857 177 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 177 T C 1.831 176.444 174.700 -0.145 0.000 1.048 177 T CA 1.163 63.163 62.100 -0.166 0.000 1.139 177 T CB -0.600 68.061 68.868 -0.345 0.000 0.874 177 T HN 0.241 nan 8.240 nan 0.000 0.455 178 L N 2.735 123.854 121.223 -0.173 0.000 2.042 178 L HA 0.041 4.381 4.340 -0.000 0.000 0.210 178 L C 2.428 179.258 176.870 -0.066 0.000 1.076 178 L CA 2.223 56.993 54.840 -0.116 0.000 0.749 178 L CB -0.782 41.209 42.059 -0.113 0.000 0.893 178 L HN 0.685 nan 8.230 nan 0.000 0.432 179 T N -4.222 110.301 114.554 -0.052 0.000 3.182 179 T HA 0.385 4.735 4.350 -0.000 0.000 0.277 179 T C 1.028 175.717 174.700 -0.018 0.000 1.013 179 T CA 0.028 62.111 62.100 -0.029 0.000 0.900 179 T CB -0.326 68.530 68.868 -0.020 0.000 1.098 179 T HN 0.419 nan 8.240 nan 0.000 0.543 180 G N 2.548 111.335 108.800 -0.021 0.000 2.369 180 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.286 180 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.286 180 G C 0.100 175.001 174.900 0.003 0.000 0.938 180 G CA 0.547 45.643 45.100 -0.007 0.000 1.271 180 G HN 1.275 nan 8.290 nan 0.000 0.488 181 T N -2.408 112.153 114.554 0.012 0.000 2.906 181 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 181 T C -0.373 174.341 174.700 0.024 0.000 1.075 181 T CA -0.987 61.122 62.100 0.014 0.000 1.005 181 T CB 2.219 71.095 68.868 0.013 0.000 1.136 181 T HN 0.168 nan 8.240 nan 0.000 0.498 182 Q N 1.146 120.952 119.800 0.009 0.000 2.304 182 Q HA 0.541 4.881 4.340 -0.000 0.000 0.260 182 Q C -0.653 175.349 176.000 0.004 0.000 0.965 182 Q CA -0.287 55.511 55.803 -0.009 0.000 0.898 182 Q CB 1.419 30.144 28.738 -0.021 0.000 1.196 182 Q HN 0.616 nan 8.270 nan 0.000 0.402 183 V N 3.783 123.690 119.914 -0.012 0.000 2.686 183 V HA 0.366 4.485 4.120 -0.000 0.000 0.306 183 V C -0.952 175.110 176.094 -0.052 0.000 1.065 183 V CA -0.904 61.419 62.300 0.038 0.000 0.894 183 V CB 2.084 34.035 31.823 0.213 0.000 1.004 183 V HN 0.589 nan 8.190 nan 0.000 0.424 184 L N 5.929 127.148 121.223 -0.007 0.000 2.319 184 L HA 0.776 5.116 4.340 -0.000 0.000 0.281 184 L C -1.124 175.778 176.870 0.053 0.000 1.005 184 L CA -0.237 54.587 54.840 -0.027 0.000 0.828 184 L CB 1.338 43.379 42.059 -0.030 0.000 1.227 184 L HN 0.642 nan 8.230 nan 0.000 0.415 185 L N 5.711 126.997 121.223 0.104 0.000 2.334 185 L HA 0.761 5.101 4.340 -0.000 0.000 0.276 185 L C -1.601 175.337 176.870 0.113 0.000 1.014 185 L CA -0.492 54.433 54.840 0.141 0.000 0.815 185 L CB 1.834 44.035 42.059 0.236 0.000 1.268 185 L HN 0.693 nan 8.230 nan 0.000 0.428 186 L N 5.452 126.733 121.223 0.096 0.000 2.568 186 L HA 0.566 4.906 4.340 -0.000 0.000 0.262 186 L C -1.614 175.324 176.870 0.114 0.000 0.980 186 L CA -0.090 54.809 54.840 0.097 0.000 0.882 186 L CB 1.724 43.823 42.059 0.066 0.000 1.198 186 L HN 0.359 nan 8.230 nan 0.000 0.425 187 V N 3.902 123.913 119.914 0.162 0.000 2.398 187 V HA 0.810 4.930 4.120 -0.000 0.000 0.286 187 V C 0.404 176.679 176.094 0.301 0.000 1.026 187 V CA -0.262 62.160 62.300 0.204 0.000 0.868 187 V CB 1.556 33.472 31.823 0.155 0.000 0.982 187 V HN 0.826 nan 8.190 nan 0.000 0.443 188 A N 3.880 126.854 122.820 0.257 0.000 2.256 188 A HA 0.802 5.122 4.320 -0.000 0.000 0.317 188 A C 0.676 178.374 177.584 0.190 0.000 1.318 188 A CA 0.029 52.189 52.037 0.204 0.000 0.894 188 A CB 0.238 19.302 19.000 0.107 0.000 1.165 188 A HN 1.148 nan 8.150 nan 0.000 0.525 189 S N 0.807 116.600 115.700 0.155 0.000 2.563 189 S HA 0.138 4.608 4.470 -0.000 0.000 0.284 189 S C 1.063 175.522 174.600 -0.235 0.000 1.331 189 S CA 0.503 58.577 58.200 -0.209 0.000 1.047 189 S CB 0.112 63.251 63.200 -0.101 0.000 0.859 189 S HN 0.873 nan 8.310 nan 0.000 0.514 190 E N 0.718 120.653 120.200 -0.441 0.000 2.204 190 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 190 E C 1.658 178.192 176.600 -0.109 0.000 0.990 190 E CA 1.894 58.152 56.400 -0.237 0.000 0.821 190 E CB -0.184 29.326 29.700 -0.318 0.000 0.750 190 E HN 0.905 nan 8.360 nan 0.000 0.477 191 T N -3.293 111.181 114.554 -0.133 0.000 2.818 191 T HA 0.203 4.553 4.350 -0.000 0.000 0.246 191 T C 1.607 176.295 174.700 -0.020 0.000 1.036 191 T CA 0.810 62.898 62.100 -0.021 0.000 1.160 191 T CB 0.294 69.170 68.868 0.014 0.000 0.869 191 T HN 0.230 nan 8.240 nan 0.000 0.419 192 G N -0.492 108.289 108.800 -0.033 0.000 4.378 192 G HA2 0.257 4.217 3.960 -0.000 0.000 0.191 192 G HA3 0.257 4.217 3.960 -0.000 0.000 0.191 192 G C 0.152 175.030 174.900 -0.037 0.000 0.748 192 G CA 0.234 45.320 45.100 -0.023 0.000 0.826 192 G HN 1.011 nan 8.290 nan 0.000 0.464 193 H N 0.241 119.281 119.070 -0.049 0.000 2.764 193 H HA 0.610 5.166 4.556 -0.000 0.000 0.341 193 H C -0.220 175.030 175.328 -0.131 0.000 1.072 193 H CA 0.404 56.355 56.048 -0.162 0.000 1.444 193 H CB 1.192 30.788 29.762 -0.275 0.000 1.458 193 H HN 0.404 nan 8.280 nan 0.000 0.572 194 V N 5.164 124.958 119.914 -0.200 0.000 2.257 194 V HA 0.176 4.296 4.120 -0.000 0.000 0.269 194 V C -0.888 175.151 176.094 -0.092 0.000 1.040 194 V CA -0.731 61.539 62.300 -0.050 0.000 0.813 194 V CB -0.985 30.825 31.823 -0.022 0.000 1.065 194 V HN 0.826 nan 8.190 nan 0.000 0.457 195 Y N 2.515 122.873 120.300 0.097 0.000 2.346 195 Y HA 0.539 5.089 4.550 -0.000 0.000 0.330 195 Y C 1.027 176.976 175.900 0.082 0.000 1.178 195 Y CA -0.186 57.968 58.100 0.089 0.000 1.331 195 Y CB 1.167 39.689 38.460 0.103 0.000 1.253 195 Y HN 0.657 nan 8.280 nan 0.000 0.529 196 T N 0.875 115.552 114.554 0.206 0.000 2.932 196 T HA 0.609 4.959 4.350 -0.000 0.000 0.318 196 T C -1.640 173.186 174.700 0.209 0.000 1.265 196 T CA -0.839 61.361 62.100 0.167 0.000 1.036 196 T CB 1.314 70.232 68.868 0.084 0.000 1.209 196 T HN 0.435 nan 8.240 nan 0.000 0.484 197 F N 2.116 122.100 119.950 0.058 0.000 2.540 197 F HA 0.853 5.380 4.527 -0.000 0.000 0.317 197 F C -1.144 174.684 175.800 0.047 0.000 1.104 197 F CA -0.616 57.415 58.000 0.052 0.000 0.913 197 F CB 1.646 40.681 39.000 0.058 0.000 1.170 197 F HN 1.135 nan 8.300 nan 0.000 0.450 198 A N 3.480 125.770 122.820 -0.884 0.000 2.491 198 A HA 0.577 4.897 4.320 -0.000 0.000 0.293 198 A C -0.747 176.431 177.584 -0.677 0.000 1.047 198 A CA -0.634 50.961 52.037 -0.737 0.000 0.735 198 A CB 0.663 19.486 19.000 -0.294 0.000 1.281 198 A HN 0.779 nan 8.150 nan 0.000 0.398 199 T N 1.288 115.500 114.554 -0.570 0.000 2.856 199 T HA 0.211 4.561 4.350 -0.000 0.000 0.306 199 T C 1.582 176.192 174.700 -0.149 0.000 1.062 199 T CA -0.016 61.924 62.100 -0.268 0.000 1.083 199 T CB 0.602 69.391 68.868 -0.132 0.000 0.984 199 T HN 0.775 nan 8.240 nan 0.000 0.542 200 R N 1.620 122.077 120.500 -0.072 0.000 2.206 200 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 200 R C 2.133 178.404 176.300 -0.048 0.000 1.117 200 R CA 2.119 58.192 56.100 -0.045 0.000 0.915 200 R CB -0.659 29.632 30.300 -0.016 0.000 0.888 200 R HN 0.723 nan 8.270 nan 0.000 0.432 201 K N -0.288 120.087 120.400 -0.042 0.000 2.211 201 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 201 K C 1.990 178.563 176.600 -0.046 0.000 1.047 201 K CA 1.505 57.770 56.287 -0.036 0.000 0.935 201 K CB -0.139 32.344 32.500 -0.027 0.000 0.728 201 K HN 0.271 nan 8.250 nan 0.000 0.452 202 L N 0.345 121.526 121.223 -0.069 0.000 2.307 202 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 202 L C 2.335 179.160 176.870 -0.075 0.000 1.099 202 L CA 0.190 54.986 54.840 -0.074 0.000 0.816 202 L CB -0.201 41.796 42.059 -0.103 0.000 0.952 202 L HN 0.129 nan 8.230 nan 0.000 0.455 203 Q N 0.591 120.341 119.800 -0.083 0.000 2.142 203 Q HA -0.226 4.114 4.340 -0.000 0.000 0.213 203 Q C -0.600 175.373 176.000 -0.045 0.000 1.004 203 Q CA 1.941 57.703 55.803 -0.068 0.000 0.883 203 Q CB -1.749 26.955 28.738 -0.056 0.000 0.939 203 Q HN 0.372 nan 8.270 nan 0.000 0.413 204 P HA -0.085 nan 4.420 nan 0.000 0.249 204 P C 0.800 178.085 177.300 -0.024 0.000 1.227 204 P CA 1.051 64.136 63.100 -0.026 0.000 0.753 204 P CB -0.335 31.352 31.700 -0.022 0.000 0.966 205 M N -0.944 118.639 119.600 -0.029 0.000 2.292 205 M HA 0.217 4.697 4.480 -0.000 0.000 0.286 205 M C 0.821 177.109 176.300 -0.020 0.000 1.002 205 M CA 0.496 55.782 55.300 -0.024 0.000 1.029 205 M CB 0.539 33.123 32.600 -0.027 0.000 1.537 205 M HN -0.111 nan 8.290 nan 0.000 0.543 206 I N -5.323 115.233 120.570 -0.024 0.000 4.390 206 I HA 0.335 4.505 4.170 -0.000 0.000 0.334 206 I C 0.271 176.377 176.117 -0.018 0.000 1.379 206 I CA -0.184 61.105 61.300 -0.018 0.000 1.197 206 I CB 0.522 38.510 38.000 -0.019 0.000 1.396 206 I HN -0.178 nan 8.210 nan 0.000 0.511 207 T N 0.336 114.878 114.554 -0.019 0.000 2.958 207 T HA 0.191 4.541 4.350 -0.000 0.000 0.256 207 T C 0.864 175.556 174.700 -0.014 0.000 0.983 207 T CA 0.553 62.643 62.100 -0.017 0.000 0.924 207 T CB 0.361 69.218 68.868 -0.019 0.000 1.136 207 T HN 0.533 nan 8.240 nan 0.000 0.506 208 S N 1.126 116.818 115.700 -0.014 0.000 2.632 208 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 208 S C 1.529 176.123 174.600 -0.010 0.000 1.260 208 S CA 0.132 58.325 58.200 -0.012 0.000 1.010 208 S CB 1.287 64.480 63.200 -0.012 0.000 0.965 208 S HN 0.364 nan 8.310 nan 0.000 0.534 209 E N 1.601 121.796 120.200 -0.009 0.000 2.058 209 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 209 E C 1.966 178.562 176.600 -0.007 0.000 0.997 209 E CA 2.248 58.644 56.400 -0.008 0.000 0.801 209 E CB -2.061 27.635 29.700 -0.007 0.000 0.746 209 E HN 0.844 nan 8.360 nan 0.000 0.450 210 T N -0.096 114.453 114.554 -0.007 0.000 2.684 210 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 210 T C 2.181 176.877 174.700 -0.006 0.000 1.036 210 T CA 1.451 63.548 62.100 -0.006 0.000 1.148 210 T CB -0.685 68.179 68.868 -0.006 0.000 0.863 210 T HN 0.586 nan 8.240 nan 0.000 0.436 211 G N 1.894 110.689 108.800 -0.008 0.000 2.480 211 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 211 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 211 G C 1.567 176.463 174.900 -0.007 0.000 1.200 211 G CA 0.918 46.013 45.100 -0.008 0.000 0.782 211 G HN 0.446 nan 8.290 nan 0.000 0.554 212 K N 0.706 121.101 120.400 -0.008 0.000 2.044 212 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 212 K C 2.929 179.526 176.600 -0.006 0.000 1.049 212 K CA 1.283 57.565 56.287 -0.008 0.000 0.927 212 K CB -0.307 32.187 32.500 -0.010 0.000 0.713 212 K HN 0.293 nan 8.250 nan 0.000 0.443 213 A N 1.455 124.271 122.820 -0.006 0.000 1.873 213 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 213 A C 2.129 179.711 177.584 -0.003 0.000 1.186 213 A CA 1.136 53.170 52.037 -0.005 0.000 0.616 213 A CB -0.576 18.421 19.000 -0.004 0.000 0.823 213 A HN 0.237 nan 8.150 nan 0.000 0.442 214 L N 0.262 121.483 121.223 -0.003 0.000 2.012 214 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 214 L C 2.237 179.107 176.870 0.000 0.000 1.073 214 L CA 1.816 56.655 54.840 -0.002 0.000 0.748 214 L CB -0.608 41.450 42.059 -0.002 0.000 0.891 214 L HN 0.458 nan 8.230 nan 0.000 0.431 215 I N -0.673 119.897 120.570 0.000 0.000 2.142 215 I HA -0.363 3.807 4.170 -0.000 0.000 0.240 215 I C 2.984 179.103 176.117 0.003 0.000 1.078 215 I CA 1.708 63.010 61.300 0.003 0.000 1.343 215 I CB -1.009 36.993 38.000 0.002 0.000 1.046 215 I HN 0.491 nan 8.210 nan 0.000 0.405 216 Q N 0.440 120.239 119.800 -0.001 0.000 2.096 216 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 216 Q C 2.177 178.177 176.000 -0.000 0.000 0.982 216 Q CA 2.667 58.469 55.803 -0.002 0.000 0.850 216 Q CB -1.860 26.875 28.738 -0.004 0.000 0.901 216 Q HN 0.564 nan 8.270 nan 0.000 0.422 217 T N -0.082 114.472 114.554 -0.001 0.000 2.788 217 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 217 T C 1.878 176.578 174.700 0.001 0.000 1.044 217 T CA 1.279 63.379 62.100 -0.000 0.000 1.139 217 T CB -0.613 68.255 68.868 -0.001 0.000 0.867 217 T HN 0.739 nan 8.240 nan 0.000 0.454 218 C N 1.344 120.645 119.300 0.003 0.000 2.526 218 C HA 0.254 4.714 4.460 -0.000 0.000 0.286 218 C C 1.356 176.349 174.990 0.006 0.000 1.416 218 C CA 0.170 59.191 59.018 0.005 0.000 1.671 218 C CB -1.869 25.875 27.740 0.007 0.000 1.650 218 C HN 0.502 nan 8.230 nan 0.000 0.590 219 L N 0.290 121.516 121.223 0.004 0.000 3.393 219 L HA 0.285 4.625 4.340 -0.000 0.000 0.319 219 L C 0.430 177.302 176.870 0.002 0.000 1.309 219 L CA 0.240 55.083 54.840 0.005 0.000 0.962 219 L CB -0.298 41.765 42.059 0.007 0.000 1.391 219 L HN 0.244 nan 8.230 nan 0.000 0.607 220 N N -1.155 117.546 118.700 0.001 0.000 1.952 220 N HA 0.033 4.773 4.740 -0.000 0.000 0.228 220 N C 0.579 176.088 175.510 -0.001 0.000 1.398 220 N CA 0.166 53.216 53.050 -0.000 0.000 0.817 220 N CB 1.085 39.572 38.487 -0.000 0.000 1.101 220 N HN 0.264 nan 8.380 nan 0.000 0.498 221 S N 0.000 115.699 115.700 -0.001 0.000 2.498 221 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 221 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 221 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517