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 2hnt_1_F DATA FIRST_RESID 152 DATA SEQUENCE PSVLQVVNLP IVERPVcKDS TRIRITDNMF cAYKKRGDAc EGDSGGPFVM DATA SEQUENCE KSNNRWYQMG IVSWGEXGcR DGKYGFYTHV FRLKKWIQKV IDQ 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 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P C 0.000 177.307 177.300 0.011 0.000 1.155 152 P CA 0.000 63.108 63.100 0.014 0.000 0.800 152 P CB 0.000 31.710 31.700 0.016 0.000 0.726 153 S N -1.587 114.119 115.700 0.010 0.000 2.658 153 S HA 0.451 4.881 4.470 -0.066 0.000 0.277 153 S C -0.376 174.227 174.600 0.005 0.000 1.078 153 S CA 0.582 58.786 58.200 0.007 0.000 1.124 153 S CB 0.355 63.559 63.200 0.007 0.000 1.016 153 S HN 0.284 nan 8.310 nan 0.000 0.543 154 V N 2.097 122.014 119.914 0.006 0.000 3.147 154 V HA 0.558 4.638 4.120 -0.066 0.000 0.306 154 V C -0.657 175.438 176.094 0.002 0.000 1.209 154 V CA -1.112 61.189 62.300 0.002 0.000 1.023 154 V CB 1.708 33.532 31.823 0.002 0.000 1.059 154 V HN 0.371 nan 8.190 nan 0.000 0.435 155 L N 2.756 123.977 121.223 -0.003 0.000 2.506 155 L HA 0.229 4.529 4.340 -0.066 0.000 0.281 155 L C 0.018 176.888 176.870 -0.001 0.000 1.228 155 L CA 1.104 55.941 54.840 -0.005 0.000 0.850 155 L CB 0.225 42.275 42.059 -0.015 0.000 1.110 155 L HN 0.691 nan 8.230 nan 0.000 0.496 156 Q N 3.668 123.472 119.800 0.006 0.000 2.345 156 Q HA 0.628 4.929 4.340 -0.066 0.000 0.268 156 Q C -1.272 174.737 176.000 0.015 0.000 1.054 156 Q CA -0.740 55.072 55.803 0.015 0.000 0.835 156 Q CB 2.356 31.110 28.738 0.026 0.000 1.339 156 Q HN 0.506 nan 8.270 nan 0.000 0.447 157 V N 0.966 120.891 119.914 0.019 0.000 2.823 157 V HA 0.677 4.758 4.120 -0.066 0.000 0.312 157 V C -0.775 175.345 176.094 0.043 0.000 1.072 157 V CA -0.774 61.537 62.300 0.017 0.000 0.937 157 V CB 2.459 34.276 31.823 -0.009 0.000 1.013 157 V HN 0.524 nan 8.190 nan 0.000 0.430 158 V N 4.001 123.947 119.914 0.054 0.000 2.789 158 V HA 0.426 4.506 4.120 -0.066 0.000 0.300 158 V C -0.850 175.290 176.094 0.078 0.000 1.184 158 V CA -0.585 61.768 62.300 0.087 0.000 0.930 158 V CB 2.347 34.234 31.823 0.107 0.000 1.041 158 V HN 0.997 nan 8.190 nan 0.000 0.430 159 N N 5.979 124.728 118.700 0.083 0.000 2.443 159 N HA 0.846 5.546 4.740 -0.066 0.000 0.295 159 N C -1.417 174.112 175.510 0.032 0.000 1.076 159 N CA -0.604 52.477 53.050 0.051 0.000 0.919 159 N CB 2.034 40.563 38.487 0.070 0.000 1.176 159 N HN 0.411 nan 8.380 nan 0.000 0.487 160 L N 1.502 122.716 121.223 -0.015 0.000 2.582 160 L HA 0.421 4.721 4.340 -0.066 0.000 0.257 160 L C -2.618 174.185 176.870 -0.111 0.000 0.974 160 L CA -1.805 52.943 54.840 -0.154 0.000 0.851 160 L CB 2.486 44.521 42.059 -0.040 0.000 1.424 160 L HN 0.336 nan 8.230 nan 0.000 0.412 161 P HA 0.296 nan 4.420 nan 0.000 0.276 161 P C -0.369 176.838 177.300 -0.155 0.000 1.264 161 P CA -0.079 62.916 63.100 -0.174 0.000 0.769 161 P CB 0.310 31.877 31.700 -0.221 0.000 0.840 162 I N 3.079 123.563 120.570 -0.144 0.000 2.741 162 I HA -0.022 4.109 4.170 -0.066 0.000 0.288 162 I C 0.837 176.817 176.117 -0.228 0.000 1.192 162 I CA 0.229 61.385 61.300 -0.241 0.000 1.426 162 I CB 0.301 38.097 38.000 -0.339 0.000 1.367 162 I HN 0.077 nan 8.210 nan 0.000 0.563 163 V N 6.601 126.359 119.914 -0.261 0.000 2.863 163 V HA 0.132 4.213 4.120 -0.066 0.000 0.307 163 V C 0.409 176.349 176.094 -0.257 0.000 1.061 163 V CA -0.622 61.485 62.300 -0.321 0.000 1.024 163 V CB 1.773 33.254 31.823 -0.571 0.000 1.049 163 V HN 0.846 nan 8.190 nan 0.000 0.471 164 E N 4.487 124.554 120.200 -0.222 0.000 2.366 164 E HA 0.218 4.528 4.350 -0.066 0.000 0.266 164 E C 0.831 177.366 176.600 -0.107 0.000 1.051 164 E CA -0.566 55.748 56.400 -0.143 0.000 0.884 164 E CB 0.772 30.408 29.700 -0.106 0.000 1.006 164 E HN 0.453 nan 8.360 nan 0.000 0.417 165 R N 2.084 122.545 120.500 -0.064 0.000 2.196 165 R HA -0.179 4.121 4.340 -0.066 0.000 0.234 165 R C -0.676 175.634 176.300 0.017 0.000 1.113 165 R CA 2.608 58.701 56.100 -0.013 0.000 0.899 165 R CB -1.989 28.307 30.300 -0.006 0.000 0.863 165 R HN 0.606 nan 8.270 nan 0.000 0.430 166 P HA -0.159 nan 4.420 nan 0.000 0.219 166 P C 1.632 178.957 177.300 0.040 0.000 1.158 166 P CA 1.498 64.613 63.100 0.026 0.000 0.895 166 P CB -0.251 31.454 31.700 0.009 0.000 0.792 167 V N -1.185 118.728 119.914 -0.002 0.000 2.720 167 V HA -0.234 3.846 4.120 -0.066 0.000 0.256 167 V C 2.680 178.826 176.094 0.087 0.000 1.082 167 V CA 1.622 63.925 62.300 0.005 0.000 1.101 167 V CB -1.510 30.244 31.823 -0.116 0.000 0.693 167 V HN 0.202 nan 8.190 nan 0.000 0.479 168 c N -0.193 118.460 118.600 0.088 0.000 2.587 168 c HA -0.059 4.471 4.570 -0.066 0.000 0.282 168 c C 2.796 177.101 174.090 0.357 0.000 1.277 168 c CA 0.393 56.884 56.329 0.271 0.000 1.702 168 c CB -0.761 41.869 42.510 0.200 0.000 2.113 168 c HN 0.477 nan 8.230 nan 0.000 0.490 169 K N 0.970 121.514 120.400 0.241 0.000 2.089 169 K HA -0.241 4.039 4.320 -0.066 0.000 0.210 169 K C 1.346 178.035 176.600 0.149 0.000 1.048 169 K CA 2.004 58.398 56.287 0.177 0.000 0.926 169 K CB -0.729 31.842 32.500 0.117 0.000 0.714 169 K HN 0.491 nan 8.250 nan 0.000 0.448 170 D N 0.474 120.963 120.400 0.149 0.000 2.219 170 D HA -0.080 4.521 4.640 -0.066 0.000 0.205 170 D C 1.705 178.093 176.300 0.148 0.000 0.970 170 D CA 1.140 55.218 54.000 0.130 0.000 0.851 170 D CB 0.087 40.961 40.800 0.123 0.000 0.943 170 D HN 0.242 nan 8.370 nan 0.000 0.488 171 S N -2.312 113.515 115.700 0.211 0.000 2.593 171 S HA 0.125 4.556 4.470 -0.066 0.000 0.217 171 S C 0.774 175.468 174.600 0.157 0.000 0.966 171 S CA -0.188 58.134 58.200 0.203 0.000 0.914 171 S CB 0.634 64.017 63.200 0.304 0.000 0.776 171 S HN -0.038 nan 8.310 nan 0.000 0.523 172 T N 0.612 115.249 114.554 0.137 0.000 2.868 172 T HA 0.431 4.741 4.350 -0.066 0.000 0.306 172 T C 0.262 174.988 174.700 0.043 0.000 1.224 172 T CA -0.790 61.363 62.100 0.089 0.000 1.012 172 T CB 2.035 70.972 68.868 0.115 0.000 1.221 172 T HN -0.019 nan 8.240 nan 0.000 0.499 173 R N 1.069 121.571 120.500 0.002 0.000 2.075 173 R HA 0.129 4.429 4.340 -0.066 0.000 0.226 173 R C 0.497 176.775 176.300 -0.036 0.000 1.114 173 R CA 0.728 56.817 56.100 -0.018 0.000 0.972 173 R CB -0.426 29.850 30.300 -0.039 0.000 0.869 173 R HN 0.619 nan 8.270 nan 0.000 0.437 174 I N 2.198 122.721 120.570 -0.078 0.000 2.932 174 I HA -0.087 4.043 4.170 -0.066 0.000 0.295 174 I C 1.029 177.123 176.117 -0.038 0.000 1.227 174 I CA 0.488 61.720 61.300 -0.113 0.000 1.429 174 I CB 0.073 37.913 38.000 -0.267 0.000 1.339 174 I HN 0.008 nan 8.210 nan 0.000 0.589 175 R N 4.838 125.318 120.500 -0.034 0.000 2.351 175 R HA 0.269 4.569 4.340 -0.066 0.000 0.318 175 R C -0.931 175.401 176.300 0.053 0.000 1.055 175 R CA -0.425 55.681 56.100 0.009 0.000 0.968 175 R CB 0.123 30.421 30.300 -0.003 0.000 0.974 175 R HN 0.394 nan 8.270 nan 0.000 0.439 176 I N 3.946 124.565 120.570 0.082 0.000 2.365 176 I HA 0.199 4.330 4.170 -0.066 0.000 0.291 176 I C 0.565 176.759 176.117 0.128 0.000 1.004 176 I CA 0.139 61.529 61.300 0.149 0.000 1.311 176 I CB 1.702 39.846 38.000 0.240 0.000 1.401 176 I HN 0.682 nan 8.210 nan 0.000 0.491 177 T N 3.925 118.565 114.554 0.143 0.000 2.922 177 T HA 0.213 4.524 4.350 -0.066 0.000 0.281 177 T C 0.685 175.431 174.700 0.077 0.000 1.005 177 T CA -0.347 61.809 62.100 0.092 0.000 0.982 177 T CB 1.044 69.958 68.868 0.078 0.000 1.158 177 T HN 0.455 nan 8.240 nan 0.000 0.566 178 D N 0.572 120.996 120.400 0.039 0.000 2.224 178 D HA -0.027 4.574 4.640 -0.066 0.000 0.205 178 D C 1.511 177.793 176.300 -0.030 0.000 0.965 178 D CA 0.788 54.785 54.000 -0.005 0.000 0.852 178 D CB 0.004 40.805 40.800 0.001 0.000 0.947 178 D HN 0.272 nan 8.370 nan 0.000 0.494 179 N N 0.086 118.809 118.700 0.038 0.000 2.461 179 N HA 0.015 4.715 4.740 -0.066 0.000 0.188 179 N C 0.719 176.306 175.510 0.129 0.000 1.134 179 N CA 0.226 53.333 53.050 0.096 0.000 0.878 179 N CB 0.277 38.812 38.487 0.080 0.000 0.972 179 N HN 0.423 nan 8.380 nan 0.000 0.456 180 M N -0.685 118.974 119.600 0.100 0.000 2.716 180 M HA 0.622 5.063 4.480 -0.066 0.000 0.307 180 M C -1.518 174.833 176.300 0.085 0.000 1.223 180 M CA -0.978 54.362 55.300 0.067 0.000 0.871 180 M CB 2.365 35.037 32.600 0.120 0.000 1.739 180 M HN -0.140 nan 8.290 nan 0.000 0.475 181 F N 0.243 120.120 119.950 -0.123 0.000 2.596 181 F HA 0.743 5.232 4.527 -0.063 0.000 0.311 181 F C -0.797 174.668 175.800 -0.557 0.000 1.116 181 F CA -1.305 56.519 58.000 -0.293 0.000 0.957 181 F CB 0.372 39.252 39.000 -0.201 0.000 1.250 181 F HN 1.013 nan 8.300 nan 0.000 0.444 182 c N 1.889 120.194 118.600 -0.491 0.000 2.362 182 c HA 1.015 5.546 4.570 -0.066 0.000 0.363 182 c C 0.021 174.017 174.090 -0.156 0.000 1.220 182 c CA 0.053 56.053 56.329 -0.549 0.000 2.379 182 c CB 0.462 42.598 42.510 -0.623 0.000 2.351 182 c HN 1.572 nan 8.230 nan 0.000 0.582 183 A N 0.925 123.728 122.820 -0.028 0.000 2.540 183 A HA 0.638 4.919 4.320 -0.066 0.000 0.297 183 A C -1.407 176.242 177.584 0.107 0.000 1.056 183 A CA -0.500 51.486 52.037 -0.085 0.000 0.700 183 A CB 0.355 19.200 19.000 -0.260 0.000 1.280 183 A HN 0.847 nan 8.150 nan 0.000 0.398 184 Y N 1.770 122.193 120.300 0.206 0.000 2.511 184 Y HA 0.142 4.652 4.550 -0.066 0.000 0.332 184 Y C 1.590 177.646 175.900 0.260 0.000 1.177 184 Y CA 0.496 58.695 58.100 0.165 0.000 1.422 184 Y CB 0.776 39.303 38.460 0.112 0.000 1.271 184 Y HN 0.760 nan 8.280 nan 0.000 0.550 185 K N 1.824 122.447 120.400 0.372 0.000 2.439 185 K HA -0.076 4.204 4.320 -0.066 0.000 0.197 185 K C 0.234 176.981 176.600 0.245 0.000 1.041 185 K CA 0.287 56.780 56.287 0.343 0.000 0.970 185 K CB -0.019 32.608 32.500 0.212 0.000 0.773 185 K HN 0.600 nan 8.250 nan 0.000 0.479 186 K N 1.256 121.386 120.400 -0.451 0.000 5.910 186 K HA -0.244 4.037 4.320 -0.066 0.000 0.580 186 K C -0.362 175.891 176.600 -0.579 0.000 2.530 186 K CA 0.836 56.654 56.287 -0.781 0.000 1.946 186 K CB 0.159 31.769 32.500 -1.483 0.000 1.720 186 K HN 0.139 nan 8.250 nan 0.000 0.309 187 R N 0.397 120.762 120.500 -0.226 0.000 2.797 187 R HA 0.692 4.992 4.340 -0.066 0.000 0.251 187 R C 0.080 176.493 176.300 0.187 0.000 1.107 187 R CA 0.043 56.168 56.100 0.042 0.000 1.084 187 R CB 1.826 32.135 30.300 0.014 0.000 1.205 187 R HN 0.923 nan 8.270 nan 0.000 0.515 188 G N 1.012 109.922 108.800 0.184 0.000 2.525 188 G HA2 0.085 4.006 3.960 -0.066 0.000 0.685 188 G HA3 0.085 4.006 3.960 -0.066 0.000 0.685 188 G C -1.620 173.387 174.900 0.179 0.000 1.285 188 G CA -0.389 44.819 45.100 0.180 0.000 0.849 188 G HN 0.621 nan 8.290 nan 0.000 0.653 189 D N -1.065 119.421 120.400 0.143 0.000 2.827 189 D HA 0.738 5.339 4.640 -0.066 0.000 0.336 189 D C 0.091 176.466 176.300 0.126 0.000 1.374 189 D CA 0.712 54.798 54.000 0.144 0.000 0.794 189 D CB 0.840 41.711 40.800 0.119 0.000 1.364 189 D HN 1.483 nan 8.370 nan 0.000 0.464 190 A N -0.229 122.667 122.820 0.127 0.000 2.279 190 A HA 0.729 5.010 4.320 -0.066 0.000 0.303 190 A C -0.125 177.501 177.584 0.071 0.000 1.108 190 A CA -0.251 51.847 52.037 0.101 0.000 0.830 190 A CB 0.807 19.865 19.000 0.096 0.000 1.106 190 A HN 0.599 nan 8.150 nan 0.000 0.493 191 c N -0.707 117.929 118.600 0.059 0.000 3.301 191 c HA 0.582 5.112 4.570 -0.066 0.000 0.367 191 c C -0.052 174.063 174.090 0.042 0.000 1.980 191 c CA -0.485 55.873 56.329 0.049 0.000 1.349 191 c CB 1.486 44.023 42.510 0.046 0.000 2.412 191 c HN 0.950 nan 8.230 nan 0.000 0.451 192 E N 0.049 120.271 120.200 0.036 0.000 2.354 192 E HA 0.387 4.698 4.350 -0.066 0.000 0.269 192 E C 0.746 177.364 176.600 0.029 0.000 1.036 192 E CA 1.110 57.529 56.400 0.031 0.000 0.876 192 E CB 0.706 30.422 29.700 0.025 0.000 1.009 192 E HN 1.224 nan 8.360 nan 0.000 0.416 193 G N 4.562 113.379 108.800 0.028 0.000 2.159 193 G HA2 -0.233 3.688 3.960 -0.066 0.000 0.256 193 G HA3 -0.233 3.688 3.960 -0.066 0.000 0.256 193 G C 0.482 175.401 174.900 0.031 0.000 0.977 193 G CA 0.405 45.520 45.100 0.027 0.000 0.652 193 G HN 0.631 nan 8.290 nan 0.000 0.531 194 D N 0.232 120.654 120.400 0.037 0.000 2.380 194 D HA 0.209 4.809 4.640 -0.066 0.000 0.212 194 D C 1.548 177.876 176.300 0.046 0.000 1.021 194 D CA 0.649 54.676 54.000 0.046 0.000 0.884 194 D CB 0.101 40.934 40.800 0.056 0.000 1.001 194 D HN 0.317 nan 8.370 nan 0.000 0.506 195 S N -0.680 115.041 115.700 0.035 0.000 2.554 195 S HA 0.284 4.714 4.470 -0.066 0.000 0.290 195 S C 1.549 176.173 174.600 0.040 0.000 1.309 195 S CA 1.045 59.263 58.200 0.030 0.000 1.047 195 S CB 0.753 63.971 63.200 0.030 0.000 0.828 195 S HN 0.486 nan 8.310 nan 0.000 0.509 196 G N 2.121 110.946 108.800 0.042 0.000 2.320 196 G HA2 -0.232 3.688 3.960 -0.066 0.000 0.242 196 G HA3 -0.232 3.688 3.960 -0.066 0.000 0.242 196 G C 0.569 175.513 174.900 0.074 0.000 1.033 196 G CA 0.229 45.362 45.100 0.055 0.000 0.620 196 G HN 1.277 nan 8.290 nan 0.000 0.517 197 G N 1.644 110.490 108.800 0.076 0.000 2.765 197 G HA2 0.364 4.285 3.960 -0.066 0.000 0.230 197 G HA3 0.364 4.285 3.960 -0.066 0.000 0.230 197 G C -1.529 173.452 174.900 0.136 0.000 1.238 197 G CA 0.653 45.808 45.100 0.092 0.000 0.854 197 G HN 0.533 nan 8.290 nan 0.000 0.579 198 P HA 0.365 nan 4.420 nan 0.000 0.282 198 P C -1.106 176.339 177.300 0.241 0.000 1.259 198 P CA -0.635 62.563 63.100 0.162 0.000 0.826 198 P CB 1.079 32.831 31.700 0.086 0.000 1.064 199 F N 2.600 122.638 119.950 0.146 0.000 2.445 199 F HA 0.433 4.924 4.527 -0.061 0.000 0.348 199 F C -0.747 175.146 175.800 0.155 0.000 1.125 199 F CA -0.646 57.437 58.000 0.138 0.000 0.983 199 F CB 0.812 39.895 39.000 0.140 0.000 1.198 199 F HN 0.112 nan 8.300 nan 0.000 0.436 200 V N 4.483 124.204 119.914 -0.323 0.000 2.769 200 V HA 0.720 4.801 4.120 -0.066 0.000 0.312 200 V C -0.705 175.333 176.094 -0.093 0.000 1.061 200 V CA -1.001 61.269 62.300 -0.050 0.000 0.931 200 V CB 2.018 33.916 31.823 0.126 0.000 1.010 200 V HN 0.712 nan 8.190 nan 0.000 0.433 201 M N 2.178 121.836 119.600 0.098 0.000 2.393 201 M HA 0.588 5.029 4.480 -0.066 0.000 0.299 201 M C -0.898 175.369 176.300 -0.055 0.000 1.103 201 M CA -0.676 54.621 55.300 -0.005 0.000 0.910 201 M CB 2.558 35.124 32.600 -0.057 0.000 1.659 201 M HN 0.759 nan 8.290 nan 0.000 0.445 202 K N 1.582 121.690 120.400 -0.486 0.000 2.262 202 K HA 0.341 4.621 4.320 -0.066 0.000 0.282 202 K C 0.170 176.516 176.600 -0.423 0.000 1.066 202 K CA -0.088 55.643 56.287 -0.927 0.000 0.901 202 K CB 1.431 33.010 32.500 -1.535 0.000 1.089 202 K HN 0.822 nan 8.250 nan 0.000 0.476 203 S N 3.849 119.406 115.700 -0.238 0.000 2.380 203 S HA -0.008 4.422 4.470 -0.066 0.000 0.168 203 S C 0.130 174.649 174.600 -0.135 0.000 1.296 203 S CA 0.527 58.657 58.200 -0.116 0.000 2.072 203 S CB -0.393 62.836 63.200 0.047 0.000 0.456 203 S HN 1.051 nan 8.310 nan 0.000 0.388 204 N N 0.632 119.336 118.700 0.005 0.000 2.717 204 N HA -0.300 4.401 4.740 -0.066 0.000 0.176 204 N C -0.285 175.206 175.510 -0.031 0.000 0.854 204 N CA 1.121 54.173 53.050 0.004 0.000 1.017 204 N CB -0.722 37.787 38.487 0.037 0.000 0.837 204 N HN 0.742 nan 8.380 nan 0.000 0.768 205 N N -1.001 117.669 118.700 -0.049 0.000 2.235 205 N HA 0.066 4.767 4.740 -0.066 0.000 0.231 205 N C -0.702 174.707 175.510 -0.169 0.000 1.177 205 N CA -0.369 52.613 53.050 -0.113 0.000 0.874 205 N CB 0.478 38.918 38.487 -0.078 0.000 1.097 205 N HN 0.330 nan 8.380 nan 0.000 0.518 206 R N 0.137 120.570 120.500 -0.112 0.000 2.441 206 R HA 0.180 4.480 4.340 -0.066 0.000 0.284 206 R C -0.786 175.398 176.300 -0.193 0.000 1.070 206 R CA -0.341 55.688 56.100 -0.118 0.000 1.047 206 R CB 0.693 30.878 30.300 -0.191 0.000 1.016 206 R HN 0.039 nan 8.270 nan 0.000 0.477 207 W N 1.261 122.491 121.300 -0.116 0.000 2.237 207 W HA 0.259 4.923 4.660 0.007 0.000 0.335 207 W C -0.221 176.236 176.519 -0.103 0.000 1.230 207 W CA 0.139 57.461 57.345 -0.037 0.000 1.253 207 W CB 0.358 29.786 29.460 -0.053 0.000 1.129 207 W HN 0.421 nan 8.180 nan 0.000 0.590 208 Y N 0.330 120.748 120.300 0.196 0.000 2.512 208 Y HA 0.207 4.702 4.550 -0.092 0.000 0.348 208 Y C -0.062 175.929 175.900 0.153 0.000 0.990 208 Y CA -1.452 56.730 58.100 0.137 0.000 1.033 208 Y CB 1.946 40.449 38.460 0.073 0.000 1.259 208 Y HN 0.307 nan 8.280 nan 0.000 0.461 209 Q N 2.524 122.511 119.800 0.311 0.000 2.361 209 Q HA 0.199 4.500 4.340 -0.066 0.000 0.250 209 Q C 0.163 176.339 176.000 0.294 0.000 1.023 209 Q CA -0.212 55.742 55.803 0.252 0.000 0.915 209 Q CB 0.765 29.622 28.738 0.198 0.000 1.238 209 Q HN 0.849 nan 8.270 nan 0.000 0.451 210 M N 2.251 122.070 119.600 0.365 0.000 2.248 210 M HA 0.271 4.712 4.480 -0.066 0.000 0.265 210 M C 0.544 177.200 176.300 0.592 0.000 1.079 210 M CA 1.261 56.840 55.300 0.464 0.000 1.150 210 M CB 0.497 33.419 32.600 0.536 0.000 1.366 210 M HN 0.660 nan 8.290 nan 0.000 0.433 211 G N -1.450 107.744 108.800 0.657 0.000 2.682 211 G HA2 0.614 4.535 3.960 -0.066 0.000 0.303 211 G HA3 0.614 4.535 3.960 -0.066 0.000 0.303 211 G C -1.642 173.437 174.900 0.299 0.000 1.341 211 G CA -0.802 44.510 45.100 0.353 0.000 0.784 211 G HN 0.083 nan 8.290 nan 0.000 0.497 212 I N 0.411 121.075 120.570 0.157 0.000 2.465 212 I HA 0.319 4.450 4.170 -0.066 0.000 0.291 212 I C 0.052 176.213 176.117 0.073 0.000 1.014 212 I CA -1.020 60.365 61.300 0.143 0.000 1.093 212 I CB 2.316 40.372 38.000 0.092 0.000 1.267 212 I HN 0.152 nan 8.210 nan 0.000 0.431 213 V N 4.921 124.890 119.914 0.091 0.000 2.442 213 V HA -0.072 4.008 4.120 -0.066 0.000 0.272 213 V C 1.155 177.118 176.094 -0.218 0.000 0.989 213 V CA 0.711 62.916 62.300 -0.159 0.000 1.123 213 V CB 0.125 31.948 31.823 -0.001 0.000 1.008 213 V HN 0.998 nan 8.190 nan 0.000 0.469 214 S N 5.692 121.164 115.700 -0.379 0.000 2.452 214 S HA 0.214 4.644 4.470 -0.066 0.000 0.225 214 S C 0.315 174.931 174.600 0.026 0.000 1.057 214 S CA 0.194 58.304 58.200 -0.150 0.000 0.949 214 S CB 0.323 63.460 63.200 -0.105 0.000 0.836 214 S HN 0.894 nan 8.310 nan 0.000 0.518 215 W N -1.474 119.741 121.300 -0.141 0.000 2.937 215 W HA 0.572 5.194 4.660 -0.063 0.000 0.360 215 W C -0.306 176.193 176.519 -0.033 0.000 1.215 215 W CA -0.655 56.646 57.345 -0.073 0.000 1.183 215 W CB 0.222 29.646 29.460 -0.060 0.000 1.458 215 W HN 0.185 nan 8.180 nan 0.000 0.574 216 G N 0.285 109.474 108.800 0.649 0.000 3.039 216 G HA2 0.649 4.570 3.960 -0.066 0.000 0.202 216 G HA3 0.649 4.570 3.960 -0.066 0.000 0.202 216 G C -1.566 173.645 174.900 0.520 0.000 1.151 216 G CA -0.564 44.829 45.100 0.490 0.000 0.836 216 G HN 0.571 nan 8.290 nan 0.000 0.598 220 c N 0.982 119.608 118.600 0.044 0.000 2.996 220 c HA 0.697 5.227 4.570 -0.066 0.000 0.221 220 c C -0.330 173.787 174.090 0.044 0.000 1.122 220 c CA -0.711 55.647 56.329 0.050 0.000 1.040 220 c CB -1.153 41.386 42.510 0.049 0.000 1.804 220 c HN 0.727 nan 8.230 nan 0.000 0.659 221 R N 0.379 120.889 120.500 0.016 0.000 6.214 221 R HA 0.054 4.354 4.340 -0.066 0.000 0.254 221 R C -2.015 174.269 176.300 -0.028 0.000 0.907 221 R CA -0.569 55.530 56.100 -0.002 0.000 1.634 221 R CB 0.141 30.439 30.300 -0.004 0.000 1.185 221 R HN 0.328 nan 8.270 nan 0.000 0.764 222 D N 1.562 121.957 120.400 -0.008 0.000 2.520 222 D HA 0.110 4.710 4.640 -0.066 0.000 0.243 222 D C 1.435 177.707 176.300 -0.047 0.000 1.160 222 D CA 2.648 56.643 54.000 -0.007 0.000 0.877 222 D CB 0.887 41.695 40.800 0.014 0.000 1.150 222 D HN 0.831 nan 8.370 nan 0.000 0.494 223 G N 2.065 110.806 108.800 -0.098 0.000 2.194 223 G HA2 -0.278 3.642 3.960 -0.066 0.000 0.236 223 G HA3 -0.278 3.642 3.960 -0.066 0.000 0.236 223 G C 0.371 175.099 174.900 -0.286 0.000 0.987 223 G CA 0.056 45.086 45.100 -0.117 0.000 0.635 223 G HN 0.453 nan 8.290 nan 0.000 0.520 224 K N 0.127 120.280 120.400 -0.412 0.000 2.292 224 K HA 0.731 5.012 4.320 -0.066 0.000 0.257 224 K C -0.546 175.630 176.600 -0.707 0.000 0.940 224 K CA -0.646 55.400 56.287 -0.403 0.000 0.811 224 K CB 1.005 33.436 32.500 -0.115 0.000 1.120 224 K HN 0.215 nan 8.250 nan 0.000 0.428 225 Y N -0.482 119.915 120.300 0.160 0.000 2.519 225 Y HA 0.652 5.163 4.550 -0.065 0.000 0.324 225 Y C 1.080 177.033 175.900 0.087 0.000 1.214 225 Y CA -1.202 56.952 58.100 0.089 0.000 1.260 225 Y CB 1.343 39.795 38.460 -0.014 0.000 1.311 225 Y HN 0.605 nan 8.280 nan 0.000 0.505 226 G N 0.585 109.450 108.800 0.108 0.000 2.372 226 G HA2 0.518 4.438 3.960 -0.066 0.000 0.323 226 G HA3 0.518 4.438 3.960 -0.066 0.000 0.323 226 G C -1.584 173.040 174.900 -0.459 0.000 1.152 226 G CA -0.412 44.646 45.100 -0.071 0.000 0.906 226 G HN 0.281 nan 8.290 nan 0.000 0.460 227 F N 1.121 120.579 119.950 -0.821 0.000 2.396 227 F HA 0.475 4.964 4.527 -0.063 0.000 0.343 227 F C -0.176 174.956 175.800 -1.114 0.000 1.104 227 F CA -0.187 57.215 58.000 -0.996 0.000 1.161 227 F CB 1.208 39.163 39.000 -1.743 0.000 1.146 227 F HN 0.309 nan 8.300 nan 0.000 0.522 228 Y N 0.411 120.282 120.300 -0.715 0.000 2.391 228 Y HA 0.335 4.848 4.550 -0.062 0.000 0.341 228 Y C 0.204 175.682 175.900 -0.704 0.000 0.965 228 Y CA -1.246 56.360 58.100 -0.823 0.000 1.067 228 Y CB 1.669 39.192 38.460 -1.562 0.000 1.199 228 Y HN 0.426 nan 8.280 nan 0.000 0.450 229 T N 2.934 117.337 114.554 -0.250 0.000 2.888 229 T HA -0.049 4.262 4.350 -0.066 0.000 0.301 229 T C -0.091 174.578 174.700 -0.052 0.000 1.001 229 T CA -0.105 61.941 62.100 -0.090 0.000 1.147 229 T CB -0.077 68.795 68.868 0.007 0.000 0.931 229 T HN 0.551 nan 8.240 nan 0.000 0.541 230 H N 4.269 123.336 119.070 -0.006 0.000 3.109 230 H HA 0.149 4.667 4.556 -0.065 0.000 0.266 230 H C 0.989 176.432 175.328 0.192 0.000 1.334 230 H CA -0.432 55.745 56.048 0.215 0.000 1.456 230 H CB 0.213 30.120 29.762 0.242 0.000 1.587 230 H HN 0.408 nan 8.280 nan 0.000 0.500 231 V N 5.791 125.740 119.914 0.058 0.000 2.255 231 V HA -0.322 3.759 4.120 -0.066 0.000 0.247 231 V C 2.208 178.292 176.094 -0.016 0.000 1.051 231 V CA 1.922 64.262 62.300 0.066 0.000 1.018 231 V CB -0.925 30.977 31.823 0.132 0.000 0.641 231 V HN 0.609 nan 8.190 nan 0.000 0.445 232 F N 1.144 121.026 119.950 -0.113 0.000 2.115 232 F HA -0.269 4.220 4.527 -0.064 0.000 0.300 232 F C 2.563 178.415 175.800 0.088 0.000 1.092 232 F CA 2.049 60.020 58.000 -0.049 0.000 1.245 232 F CB -0.300 38.628 39.000 -0.119 0.000 0.995 232 F HN -0.024 nan 8.300 nan 0.000 0.481 233 R N -0.378 120.145 120.500 0.038 0.000 2.189 233 R HA -0.018 4.283 4.340 -0.066 0.000 0.223 233 R C 1.351 177.657 176.300 0.011 0.000 1.092 233 R CA 1.217 57.395 56.100 0.130 0.000 0.989 233 R CB -0.185 30.360 30.300 0.408 0.000 0.876 233 R HN 0.350 nan 8.270 nan 0.000 0.457 234 L N -0.466 120.765 121.223 0.013 0.000 2.857 234 L HA 0.200 4.500 4.340 -0.066 0.000 0.249 234 L C 1.705 178.655 176.870 0.133 0.000 1.172 234 L CA -0.102 54.792 54.840 0.089 0.000 0.980 234 L CB 0.244 42.371 42.059 0.113 0.000 1.299 234 L HN -0.072 nan 8.230 nan 0.000 0.535 235 K N 1.099 121.466 120.400 -0.056 0.000 2.057 235 K HA -0.168 4.112 4.320 -0.066 0.000 0.206 235 K C 1.801 178.378 176.600 -0.038 0.000 1.050 235 K CA 1.379 57.611 56.287 -0.093 0.000 0.935 235 K CB 0.231 32.554 32.500 -0.296 0.000 0.715 235 K HN 0.100 nan 8.250 nan 0.000 0.439 236 K N -0.019 120.355 120.400 -0.044 0.000 2.034 236 K HA -0.233 4.048 4.320 -0.066 0.000 0.214 236 K C 1.579 178.230 176.600 0.085 0.000 1.051 236 K CA 2.201 58.498 56.287 0.018 0.000 0.931 236 K CB -0.508 32.016 32.500 0.040 0.000 0.715 236 K HN 0.314 nan 8.250 nan 0.000 0.446 237 W N 1.456 122.731 121.300 -0.041 0.000 2.332 237 W HA -0.178 4.442 4.660 -0.067 0.000 0.321 237 W C 1.545 178.053 176.519 -0.017 0.000 1.219 237 W CA 1.636 58.968 57.345 -0.021 0.000 1.277 237 W CB -0.537 28.915 29.460 -0.014 0.000 1.161 237 W HN -0.008 nan 8.180 nan 0.000 0.476 238 I N 0.705 121.267 120.570 -0.014 0.000 2.300 238 I HA -0.391 3.739 4.170 -0.066 0.000 0.252 238 I C 2.400 178.363 176.117 -0.256 0.000 1.119 238 I CA 1.709 62.853 61.300 -0.259 0.000 1.384 238 I CB -0.822 37.156 38.000 -0.038 0.000 1.062 238 I HN 0.182 nan 8.210 nan 0.000 0.426 239 Q N 1.336 121.049 119.800 -0.145 0.000 1.948 239 Q HA -0.201 4.099 4.340 -0.066 0.000 0.205 239 Q C 2.195 178.113 176.000 -0.135 0.000 0.992 239 Q CA 1.699 57.441 55.803 -0.102 0.000 0.849 239 Q CB -0.176 28.533 28.738 -0.048 0.000 0.918 239 Q HN 0.167 nan 8.270 nan 0.000 0.421 240 K N -0.429 119.890 120.400 -0.135 0.000 2.117 240 K HA -0.215 4.065 4.320 -0.066 0.000 0.215 240 K C 2.031 178.534 176.600 -0.162 0.000 1.053 240 K CA 1.933 58.148 56.287 -0.120 0.000 0.935 240 K CB -1.045 31.402 32.500 -0.088 0.000 0.719 240 K HN 0.389 nan 8.250 nan 0.000 0.460 241 V N -0.808 118.932 119.914 -0.289 0.000 2.825 241 V HA -0.014 4.067 4.120 -0.066 0.000 0.246 241 V C 2.078 178.053 176.094 -0.198 0.000 1.068 241 V CA 0.666 62.806 62.300 -0.266 0.000 1.088 241 V CB -0.084 31.489 31.823 -0.417 0.000 0.733 241 V HN 0.177 nan 8.190 nan 0.000 0.468 242 I N 0.719 121.164 120.570 -0.209 0.000 2.202 242 I HA -0.140 3.990 4.170 -0.066 0.000 0.242 242 I C 2.096 178.158 176.117 -0.093 0.000 1.091 242 I CA 2.031 63.248 61.300 -0.137 0.000 1.368 242 I CB -0.332 37.587 38.000 -0.135 0.000 1.058 242 I HN 0.297 nan 8.210 nan 0.000 0.410 243 D N 0.294 120.642 120.400 -0.087 0.000 2.378 243 D HA -0.022 4.578 4.640 -0.066 0.000 0.227 243 D C 0.937 177.206 176.300 -0.053 0.000 1.012 243 D CA 0.608 54.574 54.000 -0.057 0.000 0.905 243 D CB 0.188 40.960 40.800 -0.047 0.000 0.895 243 D HN 0.286 nan 8.370 nan 0.000 0.532 244 Q N 0.000 119.759 119.800 -0.068 0.000 2.315 244 Q HA 0.000 4.300 4.340 -0.066 0.000 0.214 244 Q CA 0.000 55.771 55.803 -0.054 0.000 1.022 244 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481