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 6gch_1_G DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.700 174.700 -0.000 0.000 1.109 151 T CA 0.000 62.101 62.100 0.001 0.000 1.349 151 T CB 0.000 68.869 68.868 0.001 0.000 0.612 152 P HA 0.359 nan 4.420 nan 0.000 0.268 152 P C 0.234 177.532 177.300 -0.003 0.000 1.204 152 P CA -0.068 63.031 63.100 -0.002 0.000 0.768 152 P CB 0.925 32.623 31.700 -0.003 0.000 0.842 153 D N 1.040 121.438 120.400 -0.003 0.000 2.149 153 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 153 D C 0.805 177.102 176.300 -0.006 0.000 0.972 153 D CA 1.140 55.138 54.000 -0.004 0.000 0.835 153 D CB 0.002 40.800 40.800 -0.003 0.000 0.966 153 D HN 0.232 nan 8.370 nan 0.000 0.476 154 R N 0.592 121.088 120.500 -0.007 0.000 2.438 154 R HA 0.248 4.588 4.340 -0.000 0.000 0.287 154 R C -0.565 175.728 176.300 -0.012 0.000 1.077 154 R CA -0.552 55.543 56.100 -0.009 0.000 1.034 154 R CB 0.212 30.507 30.300 -0.009 0.000 0.993 154 R HN -0.018 nan 8.270 nan 0.000 0.459 155 L N 3.765 124.978 121.223 -0.016 0.000 2.410 155 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 155 L C -0.395 176.461 176.870 -0.024 0.000 1.152 155 L CA 0.679 55.507 54.840 -0.022 0.000 0.855 155 L CB 0.651 42.693 42.059 -0.028 0.000 1.129 155 L HN 0.529 nan 8.230 nan 0.000 0.463 156 Q N 4.463 124.249 119.800 -0.023 0.000 2.241 156 Q HA 0.458 4.798 4.340 -0.000 0.000 0.262 156 Q C -1.077 174.902 176.000 -0.035 0.000 1.014 156 Q CA -0.524 55.265 55.803 -0.023 0.000 0.885 156 Q CB 1.980 30.710 28.738 -0.013 0.000 1.311 156 Q HN 0.746 nan 8.270 nan 0.000 0.461 157 Q N -0.939 118.839 119.800 -0.036 0.000 2.416 157 Q HA 0.863 5.203 4.340 -0.000 0.000 0.281 157 Q C -1.895 174.086 176.000 -0.031 0.000 1.067 157 Q CA -1.063 54.709 55.803 -0.051 0.000 0.809 157 Q CB 2.328 31.022 28.738 -0.075 0.000 1.418 157 Q HN 0.568 nan 8.270 nan 0.000 0.411 158 A N 1.123 123.923 122.820 -0.033 0.000 2.577 158 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 158 A C -1.120 176.456 177.584 -0.013 0.000 1.060 158 A CA -0.375 51.654 52.037 -0.013 0.000 0.697 158 A CB 1.727 20.728 19.000 0.001 0.000 1.281 158 A HN 0.903 nan 8.150 nan 0.000 0.402 159 S N 1.199 116.901 115.700 0.003 0.000 2.608 159 S HA 0.916 5.386 4.470 -0.000 0.000 0.291 159 S C -0.262 174.344 174.600 0.009 0.000 1.146 159 S CA -0.407 57.803 58.200 0.017 0.000 1.043 159 S CB 1.199 64.423 63.200 0.039 0.000 1.037 159 S HN 1.961 nan 8.310 nan 0.000 0.520 160 L N -2.054 119.171 121.223 0.003 0.000 2.724 160 L HA 0.693 5.033 4.340 -0.000 0.000 0.258 160 L C -3.142 173.718 176.870 -0.018 0.000 0.967 160 L CA -1.908 52.928 54.840 -0.006 0.000 0.891 160 L CB 1.184 43.239 42.059 -0.007 0.000 1.456 160 L HN 0.469 nan 8.230 nan 0.000 0.416 161 P HA 0.380 nan 4.420 nan 0.000 0.275 161 P C -1.043 176.235 177.300 -0.036 0.000 1.228 161 P CA -0.296 62.793 63.100 -0.018 0.000 0.786 161 P CB 1.587 33.282 31.700 -0.007 0.000 0.927 162 L N 2.595 123.795 121.223 -0.038 0.000 2.312 162 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 162 L C 0.532 177.389 176.870 -0.022 0.000 1.070 162 L CA -0.765 54.046 54.840 -0.048 0.000 0.805 162 L CB 0.711 42.739 42.059 -0.052 0.000 1.174 162 L HN 0.271 nan 8.230 nan 0.000 0.434 163 L N 1.466 122.680 121.223 -0.016 0.000 2.304 163 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 163 L C 0.405 177.286 176.870 0.017 0.000 1.010 163 L CA -0.728 54.115 54.840 0.005 0.000 0.813 163 L CB 1.721 43.783 42.059 0.006 0.000 1.315 163 L HN 0.606 nan 8.230 nan 0.000 0.445 164 S N -1.439 114.281 115.700 0.033 0.000 2.632 164 S HA 0.259 4.729 4.470 -0.000 0.000 0.271 164 S C 0.398 175.034 174.600 0.060 0.000 1.260 164 S CA -0.618 57.606 58.200 0.041 0.000 1.010 164 S CB 1.098 64.322 63.200 0.041 0.000 0.965 164 S HN 0.694 nan 8.310 nan 0.000 0.534 165 N N 0.934 119.671 118.700 0.061 0.000 2.084 165 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 165 N C 1.501 177.070 175.510 0.097 0.000 1.030 165 N CA 1.623 54.723 53.050 0.082 0.000 0.849 165 N CB -0.489 38.042 38.487 0.073 0.000 1.012 165 N HN 0.700 nan 8.380 nan 0.000 0.423 166 T N 1.196 115.797 114.554 0.078 0.000 2.565 166 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 166 T C 1.654 176.410 174.700 0.093 0.000 1.082 166 T CA 1.637 63.782 62.100 0.075 0.000 1.173 166 T CB -0.609 68.292 68.868 0.055 0.000 0.864 166 T HN 0.289 nan 8.240 nan 0.000 0.425 167 N N 0.209 118.968 118.700 0.098 0.000 2.396 167 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 167 N C 1.966 177.608 175.510 0.219 0.000 1.028 167 N CA 0.716 53.844 53.050 0.130 0.000 0.893 167 N CB -0.833 37.723 38.487 0.115 0.000 0.967 167 N HN 0.468 nan 8.380 nan 0.000 0.440 168 c N 0.819 119.531 118.600 0.188 0.000 2.466 168 c HA 0.125 4.695 4.570 -0.000 0.000 0.278 168 c C 2.206 176.472 174.090 0.294 0.000 1.288 168 c CA 0.545 57.011 56.329 0.230 0.000 1.722 168 c CB -0.744 41.861 42.510 0.159 0.000 2.017 168 c HN 0.445 nan 8.230 nan 0.000 0.488 169 K N 0.459 120.991 120.400 0.221 0.000 2.281 169 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 169 K C 1.832 178.532 176.600 0.166 0.000 1.046 169 K CA 1.223 57.633 56.287 0.206 0.000 0.938 169 K CB -0.129 32.458 32.500 0.144 0.000 0.737 169 K HN 0.365 nan 8.250 nan 0.000 0.458 170 K N 0.149 120.639 120.400 0.150 0.000 2.152 170 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 170 K C 1.469 178.034 176.600 -0.059 0.000 1.048 170 K CA 1.578 57.885 56.287 0.034 0.000 0.933 170 K CB -0.118 32.374 32.500 -0.014 0.000 0.721 170 K HN 0.295 nan 8.250 nan 0.000 0.447 171 Y N -3.153 117.094 120.300 -0.088 0.000 2.314 171 Y HA 0.023 4.573 4.550 -0.000 0.000 0.294 171 Y C 1.359 177.054 175.900 -0.340 0.000 1.139 171 Y CA 0.373 58.299 58.100 -0.291 0.000 1.162 171 Y CB 0.049 38.235 38.460 -0.457 0.000 1.121 171 Y HN 0.036 nan 8.280 nan 0.000 0.529 172 W N 0.548 122.003 121.300 0.258 0.000 3.278 172 W HA 0.394 5.054 4.660 0.000 0.000 0.308 172 W C 1.361 177.992 176.519 0.187 0.000 1.253 172 W CA 0.481 57.967 57.345 0.235 0.000 1.759 172 W CB -0.022 29.608 29.460 0.284 0.000 1.093 172 W HN 0.206 nan 8.180 nan 0.000 0.648 173 G N 1.232 110.211 108.800 0.298 0.000 2.578 173 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.275 173 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.275 173 G C 0.838 175.865 174.900 0.212 0.000 1.271 173 G CA 0.914 46.134 45.100 0.200 0.000 0.941 173 G HN 0.342 nan 8.290 nan 0.000 0.564 174 T N -1.657 112.986 114.554 0.148 0.000 3.570 174 T HA 0.194 4.544 4.350 -0.000 0.000 0.258 174 T C 1.648 176.421 174.700 0.122 0.000 1.178 174 T CA 1.727 63.897 62.100 0.117 0.000 1.002 174 T CB 0.002 68.915 68.868 0.074 0.000 0.993 174 T HN 0.508 nan 8.240 nan 0.000 0.567 175 K N 0.436 120.950 120.400 0.190 0.000 2.242 175 K HA 0.320 4.640 4.320 -0.000 0.000 0.200 175 K C 0.562 177.309 176.600 0.244 0.000 1.050 175 K CA -0.226 56.158 56.287 0.162 0.000 0.981 175 K CB 0.008 32.605 32.500 0.163 0.000 0.795 175 K HN 0.352 nan 8.250 nan 0.000 0.477 176 I N 3.350 124.105 120.570 0.310 0.000 2.578 176 I HA -0.056 4.114 4.170 -0.000 0.000 0.286 176 I C 0.387 176.604 176.117 0.166 0.000 1.126 176 I CA 0.122 61.578 61.300 0.260 0.000 1.380 176 I CB -0.623 37.517 38.000 0.232 0.000 1.408 176 I HN 0.038 nan 8.210 nan 0.000 0.532 177 K N 5.074 125.560 120.400 0.144 0.000 2.393 177 K HA 0.370 4.690 4.320 -0.000 0.000 0.241 177 K C 0.474 177.119 176.600 0.076 0.000 1.055 177 K CA -0.819 55.522 56.287 0.090 0.000 0.951 177 K CB 0.637 33.176 32.500 0.065 0.000 1.285 177 K HN 0.146 nan 8.250 nan 0.000 0.500 178 D N 0.923 121.356 120.400 0.054 0.000 2.149 178 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 178 D C 1.012 177.338 176.300 0.044 0.000 0.990 178 D CA 1.484 55.511 54.000 0.045 0.000 0.839 178 D CB -0.126 40.695 40.800 0.034 0.000 0.948 178 D HN 0.624 nan 8.370 nan 0.000 0.460 179 A N -0.237 122.608 122.820 0.042 0.000 2.412 179 A HA 0.267 4.587 4.320 -0.000 0.000 0.253 179 A C 0.190 177.808 177.584 0.056 0.000 1.334 179 A CA 0.057 52.118 52.037 0.039 0.000 0.929 179 A CB -0.646 18.364 19.000 0.018 0.000 0.983 179 A HN 0.133 nan 8.150 nan 0.000 0.508 180 M N -0.550 119.089 119.600 0.065 0.000 2.457 180 M HA 0.619 5.099 4.480 -0.000 0.000 0.300 180 M C -1.218 175.111 176.300 0.048 0.000 1.141 180 M CA -0.649 54.690 55.300 0.065 0.000 0.901 180 M CB 2.302 34.958 32.600 0.093 0.000 1.687 180 M HN 0.088 nan 8.290 nan 0.000 0.449 181 I N 1.529 122.125 120.570 0.045 0.000 2.533 181 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 181 I C -1.267 174.886 176.117 0.061 0.000 1.056 181 I CA -0.214 61.109 61.300 0.039 0.000 1.057 181 I CB 1.460 39.473 38.000 0.021 0.000 1.240 181 I HN 0.859 nan 8.210 nan 0.000 0.423 182 c N 5.840 124.460 118.600 0.033 0.000 2.365 182 c HA 1.011 5.581 4.570 -0.000 0.000 0.349 182 c C 0.212 174.315 174.090 0.022 0.000 1.191 182 c CA -0.230 56.123 56.329 0.039 0.000 2.114 182 c CB 0.420 42.937 42.510 0.012 0.000 2.367 182 c HN 0.967 nan 8.230 nan 0.000 0.530 183 A N 1.249 124.101 122.820 0.054 0.000 2.605 183 A HA 0.879 5.199 4.320 -0.000 0.000 0.294 183 A C -0.182 177.429 177.584 0.044 0.000 1.062 183 A CA 0.438 52.472 52.037 -0.005 0.000 0.682 183 A CB 0.663 19.574 19.000 -0.149 0.000 1.278 183 A HN 2.550 nan 8.150 nan 0.000 0.410 184 G N 0.000 108.799 108.800 -0.002 0.000 2.443 184 G HA2 0.512 4.472 3.960 -0.000 0.000 0.209 184 G HA3 0.512 4.472 3.960 -0.000 0.000 0.209 184 G C 0.848 175.721 174.900 -0.044 0.000 1.176 184 G CA 1.570 46.669 45.100 -0.001 0.000 1.074 184 G HN 2.733 nan 8.290 nan 0.000 0.577 185 A N -1.914 120.873 122.820 -0.055 0.000 2.832 185 A HA 0.121 4.441 4.320 -0.000 0.000 0.280 185 A C 1.595 179.173 177.584 -0.011 0.000 1.464 185 A CA 2.609 54.603 52.037 -0.071 0.000 0.804 185 A CB -2.098 16.769 19.000 -0.222 0.000 1.020 185 A HN 2.612 nan 8.150 nan 0.000 0.563 186 S N -2.458 113.242 115.700 -0.000 0.000 2.603 186 S HA 0.505 4.975 4.470 -0.000 0.000 0.232 186 S C 1.644 176.253 174.600 0.015 0.000 1.016 186 S CA 0.926 59.132 58.200 0.010 0.000 0.976 186 S CB 0.639 63.843 63.200 0.007 0.000 0.921 186 S HN 2.454 nan 8.310 nan 0.000 0.516 187 G N 0.685 109.496 108.800 0.017 0.000 2.143 187 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.175 187 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.175 187 G C -0.132 174.778 174.900 0.017 0.000 1.004 187 G CA -0.030 45.081 45.100 0.018 0.000 0.671 187 G HN 1.645 nan 8.290 nan 0.000 0.512 188 V N -3.328 116.597 119.914 0.018 0.000 3.120 188 V HA 0.976 5.096 4.120 -0.000 0.000 0.303 188 V C -0.493 175.616 176.094 0.026 0.000 1.238 188 V CA -0.053 62.259 62.300 0.020 0.000 1.008 188 V CB 1.749 33.583 31.823 0.018 0.000 1.064 188 V HN 1.836 nan 8.190 nan 0.000 0.434 189 S N 1.603 117.321 115.700 0.030 0.000 2.542 189 S HA 0.656 5.126 4.470 -0.000 0.000 0.276 189 S C -0.480 174.139 174.600 0.031 0.000 1.148 189 S CA -0.056 58.165 58.200 0.035 0.000 0.886 189 S CB 2.024 65.243 63.200 0.031 0.000 1.109 189 S HN 1.439 nan 8.310 nan 0.000 0.458 190 S N 1.553 117.273 115.700 0.033 0.000 2.600 190 S HA 0.650 5.120 4.470 -0.000 0.000 0.265 190 S C -0.190 174.400 174.600 -0.016 0.000 1.325 190 S CA -0.179 58.027 58.200 0.010 0.000 1.002 190 S CB 0.717 63.910 63.200 -0.012 0.000 0.921 190 S HN 0.874 nan 8.310 nan 0.000 0.554 191 c N 1.619 120.209 118.600 -0.017 0.000 3.332 191 c HA 0.516 5.086 4.570 -0.000 0.000 0.329 191 c C -1.043 173.039 174.090 -0.013 0.000 1.434 191 c CA -0.930 55.393 56.329 -0.010 0.000 1.314 191 c CB 0.820 43.333 42.510 0.004 0.000 1.664 191 c HN 0.887 nan 8.230 nan 0.000 0.457 192 M N 2.615 122.212 119.600 -0.004 0.000 2.323 192 M HA 0.315 4.795 4.480 -0.000 0.000 0.386 192 M C 1.292 177.590 176.300 -0.004 0.000 1.525 192 M CA 2.212 57.510 55.300 -0.003 0.000 0.914 192 M CB -0.428 32.175 32.600 0.004 0.000 2.042 192 M HN 1.147 nan 8.290 nan 0.000 0.483 193 G N 1.727 110.523 108.800 -0.006 0.000 2.238 193 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 193 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 193 G C 0.734 175.631 174.900 -0.004 0.000 0.996 193 G CA 0.081 45.179 45.100 -0.004 0.000 0.632 193 G HN 0.630 nan 8.290 nan 0.000 0.503 194 D N 1.109 121.505 120.400 -0.008 0.000 2.249 194 D HA 0.144 4.784 4.640 -0.000 0.000 0.205 194 D C 1.457 177.753 176.300 -0.006 0.000 0.962 194 D CA 0.872 54.870 54.000 -0.005 0.000 0.860 194 D CB -0.060 40.737 40.800 -0.005 0.000 0.955 194 D HN 0.373 nan 8.370 nan 0.000 0.505 195 S N -0.442 115.247 115.700 -0.018 0.000 2.573 195 S HA 0.267 4.737 4.470 -0.000 0.000 0.297 195 S C 1.568 176.170 174.600 0.003 0.000 1.280 195 S CA 0.791 58.980 58.200 -0.018 0.000 1.061 195 S CB 0.851 64.041 63.200 -0.017 0.000 0.812 195 S HN 0.483 nan 8.310 nan 0.000 0.500 196 G N 2.377 111.185 108.800 0.013 0.000 2.284 196 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.247 196 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.247 196 G C 0.508 175.432 174.900 0.041 0.000 1.012 196 G CA 0.038 45.156 45.100 0.030 0.000 0.618 196 G HN 1.152 nan 8.290 nan 0.000 0.521 197 G N 0.916 109.738 108.800 0.037 0.000 2.716 197 G HA2 0.515 4.475 3.960 -0.000 0.000 0.251 197 G HA3 0.515 4.475 3.960 -0.000 0.000 0.251 197 G C -1.995 172.942 174.900 0.062 0.000 1.224 197 G CA 0.073 45.196 45.100 0.038 0.000 0.891 197 G HN 0.423 nan 8.290 nan 0.000 0.561 198 P HA 0.378 nan 4.420 nan 0.000 0.286 198 P C -0.967 176.349 177.300 0.027 0.000 1.261 198 P CA -0.706 62.415 63.100 0.036 0.000 0.821 198 P CB 1.684 33.386 31.700 0.003 0.000 1.013 199 L N 4.343 125.566 121.223 0.000 0.000 2.345 199 L HA 0.511 4.851 4.340 -0.000 0.000 0.274 199 L C -0.984 175.859 176.870 -0.044 0.000 0.999 199 L CA -0.800 53.976 54.840 -0.107 0.000 0.849 199 L CB 1.094 42.942 42.059 -0.352 0.000 1.220 199 L HN 0.224 nan 8.230 nan 0.000 0.422 200 V N 1.883 121.798 119.914 0.002 0.000 2.495 200 V HA 0.758 4.878 4.120 -0.000 0.000 0.298 200 V C -0.394 175.877 176.094 0.295 0.000 1.031 200 V CA -0.580 61.806 62.300 0.143 0.000 0.871 200 V CB 1.152 33.069 31.823 0.157 0.000 0.988 200 V HN 0.818 nan 8.190 nan 0.000 0.432 201 C N 5.108 124.556 119.300 0.248 0.000 2.417 201 C HA 0.617 5.077 4.460 -0.000 0.000 0.324 201 C C 0.195 175.192 174.990 0.012 0.000 1.240 201 C CA -1.009 58.093 59.018 0.141 0.000 1.632 201 C CB 1.392 29.149 27.740 0.027 0.000 2.241 201 C HN 0.999 nan 8.230 nan 0.000 0.499 202 K N 2.354 122.553 120.400 -0.335 0.000 2.316 202 K HA 0.377 4.697 4.320 -0.000 0.000 0.289 202 K C -0.619 175.790 176.600 -0.318 0.000 1.070 202 K CA -0.059 55.848 56.287 -0.633 0.000 0.928 202 K CB 0.853 32.665 32.500 -1.147 0.000 1.039 202 K HN 0.532 nan 8.250 nan 0.000 0.480 203 K N 3.034 123.298 120.400 -0.226 0.000 2.425 203 K HA 0.120 4.440 4.320 -0.000 0.000 0.259 203 K C -0.600 175.924 176.600 -0.127 0.000 0.978 203 K CA -0.541 55.664 56.287 -0.137 0.000 0.883 203 K CB 0.820 33.275 32.500 -0.075 0.000 1.110 203 K HN 0.642 nan 8.250 nan 0.000 0.436 204 N N 2.001 120.630 118.700 -0.119 0.000 2.725 204 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 204 N C 0.494 175.943 175.510 -0.102 0.000 1.103 204 N CA 1.406 54.401 53.050 -0.092 0.000 0.707 204 N CB -0.803 37.646 38.487 -0.063 0.000 1.043 204 N HN 1.114 nan 8.380 nan 0.000 0.553 205 G N -2.469 106.241 108.800 -0.150 0.000 2.176 205 G HA2 0.041 4.001 3.960 -0.000 0.000 0.232 205 G HA3 0.041 4.001 3.960 -0.000 0.000 0.232 205 G C -0.028 174.768 174.900 -0.173 0.000 0.986 205 G CA 0.472 45.483 45.100 -0.149 0.000 0.643 205 G HN 1.256 nan 8.290 nan 0.000 0.522 206 A N -0.685 122.018 122.820 -0.195 0.000 2.422 206 A HA 0.656 4.976 4.320 -0.000 0.000 0.302 206 A C -0.591 176.897 177.584 -0.159 0.000 1.041 206 A CA -0.680 51.275 52.037 -0.137 0.000 0.708 206 A CB 0.801 19.784 19.000 -0.029 0.000 1.257 206 A HN 0.732 nan 8.150 nan 0.000 0.414 207 W N 2.038 123.331 121.300 -0.011 0.000 2.381 207 W HA 0.418 5.078 4.660 -0.000 0.000 0.321 207 W C 0.998 177.510 176.519 -0.012 0.000 1.407 207 W CA 0.817 58.153 57.345 -0.014 0.000 1.274 207 W CB 0.959 30.411 29.460 -0.013 0.000 1.310 207 W HN 0.733 nan 8.180 nan 0.000 0.551 208 T N 2.036 116.703 114.554 0.188 0.000 2.888 208 T HA 0.461 4.811 4.350 -0.000 0.000 0.284 208 T C -0.686 174.080 174.700 0.110 0.000 1.017 208 T CA -1.077 61.087 62.100 0.108 0.000 1.022 208 T CB 1.294 70.190 68.868 0.047 0.000 1.013 208 T HN 0.404 nan 8.240 nan 0.000 0.465 209 L N 4.875 126.146 121.223 0.080 0.000 2.433 209 L HA 0.282 4.622 4.340 -0.000 0.000 0.284 209 L C 1.081 177.980 176.870 0.048 0.000 1.120 209 L CA -0.101 54.777 54.840 0.063 0.000 0.879 209 L CB 0.855 42.950 42.059 0.060 0.000 1.232 209 L HN 0.853 nan 8.230 nan 0.000 0.454 210 V N 3.903 123.835 119.914 0.030 0.000 3.523 210 V HA 0.479 4.599 4.120 -0.000 0.000 0.255 210 V C 0.611 176.703 176.094 -0.003 0.000 1.226 210 V CA 0.869 63.175 62.300 0.010 0.000 1.092 210 V CB 0.849 32.670 31.823 -0.004 0.000 0.817 210 V HN 0.698 nan 8.190 nan 0.000 0.458 211 G N -0.057 108.736 108.800 -0.012 0.000 2.690 211 G HA2 0.655 4.615 3.960 -0.000 0.000 0.293 211 G HA3 0.655 4.615 3.960 -0.000 0.000 0.293 211 G C -1.683 173.290 174.900 0.121 0.000 1.399 211 G CA -0.725 44.390 45.100 0.026 0.000 0.890 211 G HN 0.181 nan 8.290 nan 0.000 0.485 212 I N 1.559 122.258 120.570 0.215 0.000 2.439 212 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 212 I C 0.496 176.736 176.117 0.204 0.000 1.021 212 I CA -1.152 60.261 61.300 0.189 0.000 1.091 212 I CB 2.049 40.114 38.000 0.108 0.000 1.242 212 I HN 0.391 nan 8.210 nan 0.000 0.439 213 V N 5.062 125.083 119.914 0.178 0.000 2.475 213 V HA 0.051 4.171 4.120 -0.000 0.000 0.292 213 V C 0.708 176.704 176.094 -0.162 0.000 1.003 213 V CA 1.211 63.404 62.300 -0.177 0.000 1.120 213 V CB 1.155 32.913 31.823 -0.110 0.000 0.937 213 V HN 0.963 nan 8.190 nan 0.000 0.476 214 S N 5.829 121.361 115.700 -0.280 0.000 2.998 214 S HA 0.453 4.923 4.470 -0.000 0.000 0.208 214 S C 0.300 174.898 174.600 -0.003 0.000 0.876 214 S CA 0.311 58.464 58.200 -0.077 0.000 0.836 214 S CB 0.279 63.491 63.200 0.020 0.000 0.817 214 S HN 1.101 nan 8.310 nan 0.000 0.631 215 W N -0.229 120.874 121.300 -0.329 0.000 2.962 215 W HA 0.640 5.300 4.660 0.000 0.000 0.405 215 W C -0.064 176.211 176.519 -0.407 0.000 1.121 215 W CA -0.377 56.773 57.345 -0.326 0.000 1.164 215 W CB 0.170 29.440 29.460 -0.316 0.000 1.489 215 W HN 0.765 nan 8.180 nan 0.000 0.599 216 G N 0.364 109.072 108.800 -0.153 0.000 2.339 216 G HA2 0.299 4.258 3.960 -0.000 0.000 0.275 216 G HA3 0.299 4.258 3.960 -0.000 0.000 0.275 216 G C -0.778 174.170 174.900 0.080 0.000 1.323 216 G CA -0.215 44.689 45.100 -0.326 0.000 0.927 216 G HN 1.256 nan 8.290 nan 0.000 0.486 217 S N -0.079 115.829 115.700 0.347 0.000 2.810 217 S HA 0.218 4.688 4.470 -0.000 0.000 0.329 217 S C 2.037 176.761 174.600 0.206 0.000 1.231 217 S CA 1.255 59.697 58.200 0.403 0.000 1.042 217 S CB 0.359 63.758 63.200 0.331 0.000 0.756 217 S HN 2.215 nan 8.310 nan 0.000 0.504 218 S N 3.067 118.886 115.700 0.199 0.000 2.400 218 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 218 S C 1.533 176.185 174.600 0.087 0.000 1.025 218 S CA 1.387 59.659 58.200 0.120 0.000 0.993 218 S CB -1.094 62.173 63.200 0.112 0.000 0.808 218 S HN 1.158 nan 8.310 nan 0.000 0.478 219 T N -2.655 111.956 114.554 0.095 0.000 3.176 219 T HA 0.316 4.666 4.350 -0.000 0.000 0.263 219 T C 0.592 175.331 174.700 0.065 0.000 1.021 219 T CA 0.086 62.227 62.100 0.068 0.000 0.905 219 T CB -1.407 67.497 68.868 0.060 0.000 1.057 219 T HN 0.520 nan 8.240 nan 0.000 0.558 220 c N 1.735 120.380 118.600 0.075 0.000 3.989 220 c HA -0.159 4.411 4.570 -0.000 0.000 0.297 220 c C 1.117 175.243 174.090 0.059 0.000 1.435 220 c CA 0.287 56.653 56.329 0.061 0.000 2.040 220 c CB -3.464 39.068 42.510 0.036 0.000 1.308 220 c HN 0.884 nan 8.230 nan 0.000 0.704 221 S N 0.937 116.683 115.700 0.076 0.000 2.563 221 S HA 0.235 4.705 4.470 -0.000 0.000 0.294 221 S C 1.549 176.179 174.600 0.052 0.000 1.279 221 S CA 0.707 58.945 58.200 0.062 0.000 1.069 221 S CB 0.703 63.945 63.200 0.069 0.000 0.828 221 S HN 0.988 nan 8.310 nan 0.000 0.497 222 T N 1.813 116.390 114.554 0.038 0.000 3.113 222 T HA 0.086 4.436 4.350 -0.000 0.000 0.256 222 T C 1.407 176.124 174.700 0.027 0.000 1.131 222 T CA 0.810 62.928 62.100 0.030 0.000 1.074 222 T CB 0.011 68.894 68.868 0.025 0.000 0.944 222 T HN 0.395 nan 8.240 nan 0.000 0.516 223 S N 0.584 116.306 115.700 0.036 0.000 2.540 223 S HA 0.266 4.736 4.470 -0.000 0.000 0.218 223 S C 0.195 174.835 174.600 0.067 0.000 0.977 223 S CA -0.376 57.857 58.200 0.054 0.000 0.918 223 S CB 0.179 63.416 63.200 0.061 0.000 0.806 223 S HN 0.633 nan 8.310 nan 0.000 0.496 224 T N 3.995 118.554 114.554 0.007 0.000 2.856 224 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 224 T C -3.010 171.623 174.700 -0.111 0.000 1.008 224 T CA -1.574 60.468 62.100 -0.095 0.000 0.997 224 T CB 1.853 70.710 68.868 -0.018 0.000 0.992 224 T HN -0.029 nan 8.240 nan 0.000 0.454 225 P HA 0.291 nan 4.420 nan 0.000 0.282 225 P C 0.285 177.643 177.300 0.096 0.000 1.262 225 P CA -0.230 62.814 63.100 -0.093 0.000 0.773 225 P CB 0.409 31.958 31.700 -0.251 0.000 0.879 226 G N 2.674 111.470 108.800 -0.007 0.000 2.544 226 G HA2 0.367 4.327 3.960 -0.000 0.000 0.242 226 G HA3 0.367 4.327 3.960 -0.000 0.000 0.242 226 G C -0.487 174.148 174.900 -0.442 0.000 1.247 226 G CA -0.312 44.647 45.100 -0.235 0.000 0.840 226 G HN 0.370 nan 8.290 nan 0.000 0.578 227 V N 1.678 121.017 119.914 -0.959 0.000 2.483 227 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 227 V C -0.904 174.617 176.094 -0.954 0.000 1.035 227 V CA -0.615 61.041 62.300 -1.074 0.000 0.896 227 V CB 0.949 31.491 31.823 -2.135 0.000 0.986 227 V HN 0.620 nan 8.190 nan 0.000 0.447 228 Y N 1.425 121.519 120.300 -0.344 0.000 2.499 228 Y HA 0.726 5.276 4.550 -0.000 0.000 0.347 228 Y C 0.472 176.319 175.900 -0.087 0.000 0.987 228 Y CA -0.881 57.118 58.100 -0.168 0.000 1.044 228 Y CB 1.804 40.197 38.460 -0.111 0.000 1.245 228 Y HN 0.748 nan 8.280 nan 0.000 0.461 229 A N 2.667 125.556 122.820 0.116 0.000 2.477 229 A HA 0.356 4.676 4.320 -0.000 0.000 0.246 229 A C 0.115 177.755 177.584 0.093 0.000 1.078 229 A CA -0.459 51.631 52.037 0.088 0.000 0.770 229 A CB 0.125 19.165 19.000 0.068 0.000 1.011 229 A HN 0.811 nan 8.150 nan 0.000 0.494 230 R N 3.111 123.652 120.500 0.069 0.000 2.230 230 R HA 0.322 4.662 4.340 -0.000 0.000 0.337 230 R C 0.442 176.779 176.300 0.061 0.000 1.063 230 R CA -0.358 55.776 56.100 0.057 0.000 0.935 230 R CB 0.445 30.773 30.300 0.047 0.000 1.121 230 R HN 0.602 nan 8.270 nan 0.000 0.486 231 V N 2.736 122.690 119.914 0.067 0.000 2.568 231 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 231 V C 2.191 178.334 176.094 0.082 0.000 1.072 231 V CA 1.987 64.337 62.300 0.083 0.000 1.084 231 V CB -0.353 31.516 31.823 0.078 0.000 0.676 231 V HN 0.760 nan 8.190 nan 0.000 0.469 232 T N -0.340 114.251 114.554 0.061 0.000 2.915 232 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 232 T C 1.673 176.409 174.700 0.060 0.000 1.071 232 T CA 1.410 63.542 62.100 0.054 0.000 1.132 232 T CB -0.132 68.759 68.868 0.038 0.000 0.878 232 T HN 0.574 nan 8.240 nan 0.000 0.479 233 A N -0.276 122.582 122.820 0.062 0.000 2.267 233 A HA 0.419 4.739 4.320 -0.000 0.000 0.213 233 A C 1.785 179.419 177.584 0.083 0.000 1.192 233 A CA 0.188 52.261 52.037 0.060 0.000 0.851 233 A CB 0.012 19.038 19.000 0.042 0.000 0.881 233 A HN 0.529 nan 8.150 nan 0.000 0.494 234 L N -1.969 119.323 121.223 0.116 0.000 2.717 234 L HA 0.137 4.477 4.340 -0.000 0.000 0.239 234 L C 2.074 179.117 176.870 0.289 0.000 1.086 234 L CA 0.199 55.161 54.840 0.202 0.000 0.897 234 L CB -0.142 42.014 42.059 0.162 0.000 1.214 234 L HN 0.158 nan 8.230 nan 0.000 0.508 235 V N 1.244 121.262 119.914 0.174 0.000 2.392 235 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 235 V C 2.275 178.429 176.094 0.100 0.000 1.059 235 V CA 2.043 64.418 62.300 0.124 0.000 1.051 235 V CB -0.262 31.606 31.823 0.076 0.000 0.658 235 V HN 0.499 nan 8.190 nan 0.000 0.455 236 N N -0.774 117.997 118.700 0.117 0.000 2.084 236 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 236 N C 1.422 176.996 175.510 0.107 0.000 1.030 236 N CA 2.052 55.156 53.050 0.091 0.000 0.849 236 N CB -0.583 37.958 38.487 0.089 0.000 1.012 236 N HN 0.829 nan 8.380 nan 0.000 0.423 237 W N 1.685 122.991 121.300 0.011 0.000 2.358 237 W HA -0.099 4.561 4.660 -0.000 0.000 0.303 237 W C 1.936 178.460 176.519 0.010 0.000 1.208 237 W CA 0.856 58.207 57.345 0.010 0.000 1.274 237 W CB -0.507 28.960 29.460 0.011 0.000 1.138 237 W HN -0.225 nan 8.180 nan 0.000 0.515 238 V N 0.952 120.731 119.914 -0.225 0.000 2.343 238 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 238 V C 2.428 178.298 176.094 -0.373 0.000 1.051 238 V CA 2.433 64.417 62.300 -0.527 0.000 1.036 238 V CB -0.922 30.821 31.823 -0.134 0.000 0.654 238 V HN 0.196 nan 8.190 nan 0.000 0.451 239 Q N -0.486 119.203 119.800 -0.186 0.000 2.050 239 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 239 Q C 2.235 178.141 176.000 -0.157 0.000 0.980 239 Q CA 2.167 57.892 55.803 -0.129 0.000 0.840 239 Q CB -0.374 28.329 28.738 -0.059 0.000 0.898 239 Q HN 0.643 nan 8.270 nan 0.000 0.424 240 Q N -1.030 118.670 119.800 -0.167 0.000 2.124 240 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 240 Q C 1.806 177.680 176.000 -0.210 0.000 0.977 240 Q CA 2.061 57.779 55.803 -0.143 0.000 0.850 240 Q CB -0.278 28.413 28.738 -0.078 0.000 0.901 240 Q HN 0.391 nan 8.270 nan 0.000 0.429 241 T N 0.130 114.450 114.554 -0.391 0.000 2.821 241 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 241 T C 1.568 176.112 174.700 -0.261 0.000 1.046 241 T CA 1.163 63.013 62.100 -0.418 0.000 1.139 241 T CB -0.137 68.226 68.868 -0.842 0.000 0.871 241 T HN 0.150 nan 8.240 nan 0.000 0.454 242 L N 0.871 121.953 121.223 -0.235 0.000 2.023 242 L HA 0.073 4.413 4.340 -0.000 0.000 0.205 242 L C 2.932 179.740 176.870 -0.103 0.000 1.073 242 L CA 1.323 56.074 54.840 -0.148 0.000 0.745 242 L CB -0.749 41.234 42.059 -0.126 0.000 0.900 242 L HN 0.185 nan 8.230 nan 0.000 0.435 243 A N -0.215 122.546 122.820 -0.097 0.000 1.927 243 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 243 A C 2.423 179.973 177.584 -0.056 0.000 1.185 243 A CA 2.237 54.234 52.037 -0.067 0.000 0.639 243 A CB -0.927 18.037 19.000 -0.061 0.000 0.820 243 A HN 0.434 nan 8.150 nan 0.000 0.451 244 A N -1.150 121.631 122.820 -0.066 0.000 1.975 244 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 244 A C 1.205 178.764 177.584 -0.043 0.000 1.170 244 A CA 0.622 52.630 52.037 -0.048 0.000 0.656 244 A CB -0.142 18.830 19.000 -0.047 0.000 0.821 244 A HN 0.602 nan 8.150 nan 0.000 0.449 245 N N 0.000 118.667 118.700 -0.055 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 245 N CB 0.000 38.457 38.487 -0.051 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667