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 1gha_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 0.000 174.699 174.700 -0.001 0.000 1.109 151 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 151 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 152 P HA 0.437 nan 4.420 nan 0.000 0.271 152 P C -0.048 177.249 177.300 -0.004 0.000 1.218 152 P CA -0.173 62.925 63.100 -0.003 0.000 0.780 152 P CB 1.157 32.855 31.700 -0.004 0.000 0.901 153 D N 0.339 120.736 120.400 -0.004 0.000 2.149 153 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 153 D C 0.909 177.205 176.300 -0.006 0.000 0.972 153 D CA 1.135 55.132 54.000 -0.004 0.000 0.835 153 D CB 0.246 41.044 40.800 -0.004 0.000 0.966 153 D HN 0.457 nan 8.370 nan 0.000 0.476 154 R N 0.509 121.004 120.500 -0.007 0.000 2.732 154 R HA 0.393 4.733 4.340 -0.000 0.000 0.278 154 R C -0.331 175.961 176.300 -0.013 0.000 0.976 154 R CA -1.126 54.968 56.100 -0.010 0.000 0.963 154 R CB 0.945 31.239 30.300 -0.010 0.000 1.150 154 R HN -0.072 nan 8.270 nan 0.000 0.478 155 L N 2.293 123.506 121.223 -0.017 0.000 2.628 155 L HA -0.053 4.287 4.340 -0.000 0.000 0.274 155 L C -0.136 176.719 176.870 -0.025 0.000 1.209 155 L CA 1.038 55.864 54.840 -0.023 0.000 0.930 155 L CB 0.220 42.261 42.059 -0.030 0.000 1.183 155 L HN 0.442 nan 8.230 nan 0.000 0.492 156 Q N 4.830 124.616 119.800 -0.023 0.000 2.205 156 Q HA 0.465 4.805 4.340 -0.000 0.000 0.249 156 Q C -0.858 175.121 176.000 -0.034 0.000 0.948 156 Q CA -0.506 55.283 55.803 -0.023 0.000 0.895 156 Q CB 1.837 30.567 28.738 -0.014 0.000 1.249 156 Q HN 0.768 nan 8.270 nan 0.000 0.458 157 Q N -1.090 118.689 119.800 -0.036 0.000 2.456 157 Q HA 0.888 5.228 4.340 -0.000 0.000 0.284 157 Q C -1.774 174.206 176.000 -0.033 0.000 1.061 157 Q CA -1.203 54.569 55.803 -0.051 0.000 0.799 157 Q CB 2.274 30.968 28.738 -0.073 0.000 1.445 157 Q HN 0.554 nan 8.270 nan 0.000 0.411 158 A N 0.930 123.729 122.820 -0.035 0.000 2.577 158 A HA 0.628 4.948 4.320 -0.000 0.000 0.297 158 A C -0.977 176.597 177.584 -0.017 0.000 1.060 158 A CA -0.434 51.593 52.037 -0.016 0.000 0.697 158 A CB 1.761 20.759 19.000 -0.002 0.000 1.281 158 A HN 0.908 nan 8.150 nan 0.000 0.402 159 S N 1.494 117.193 115.700 -0.001 0.000 2.585 159 S HA 0.867 5.337 4.470 -0.000 0.000 0.277 159 S C -0.186 174.417 174.600 0.005 0.000 1.241 159 S CA -0.315 57.892 58.200 0.012 0.000 1.041 159 S CB 0.855 64.075 63.200 0.033 0.000 0.987 159 S HN 1.966 nan 8.310 nan 0.000 0.512 160 L N -1.265 119.957 121.223 -0.001 0.000 2.612 160 L HA 0.735 5.075 4.340 -0.000 0.000 0.256 160 L C -3.094 173.766 176.870 -0.018 0.000 0.949 160 L CA -1.910 52.924 54.840 -0.010 0.000 0.867 160 L CB 1.533 43.583 42.059 -0.015 0.000 1.417 160 L HN 0.481 nan 8.230 nan 0.000 0.414 161 P HA 0.425 nan 4.420 nan 0.000 0.278 161 P C -0.924 176.362 177.300 -0.023 0.000 1.238 161 P CA -0.392 62.701 63.100 -0.012 0.000 0.794 161 P CB 1.687 33.387 31.700 -0.000 0.000 0.955 162 L N 1.922 123.131 121.223 -0.024 0.000 2.375 162 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 162 L C 0.430 177.302 176.870 0.004 0.000 1.107 162 L CA -0.827 53.997 54.840 -0.025 0.000 0.806 162 L CB 0.342 42.384 42.059 -0.028 0.000 1.146 162 L HN 0.251 nan 8.230 nan 0.000 0.447 163 L N 0.599 121.834 121.223 0.020 0.000 2.286 163 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 163 L C 0.194 177.093 176.870 0.049 0.000 1.012 163 L CA -0.237 54.629 54.840 0.044 0.000 0.818 163 L CB 1.979 44.078 42.059 0.068 0.000 1.337 163 L HN 0.672 nan 8.230 nan 0.000 0.438 164 S N -1.335 114.399 115.700 0.058 0.000 2.610 164 S HA 0.302 4.772 4.470 -0.000 0.000 0.273 164 S C 0.644 175.290 174.600 0.077 0.000 1.274 164 S CA -0.534 57.699 58.200 0.056 0.000 1.023 164 S CB 0.614 63.843 63.200 0.048 0.000 0.962 164 S HN 0.624 nan 8.310 nan 0.000 0.523 165 N N 1.012 119.757 118.700 0.074 0.000 2.069 165 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 165 N C 1.430 177.003 175.510 0.104 0.000 1.031 165 N CA 1.735 54.841 53.050 0.094 0.000 0.852 165 N CB -0.381 38.154 38.487 0.081 0.000 1.018 165 N HN 0.701 nan 8.380 nan 0.000 0.423 166 T N 0.765 115.366 114.554 0.079 0.000 2.652 166 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 166 T C 1.637 176.379 174.700 0.072 0.000 1.039 166 T CA 1.434 63.575 62.100 0.068 0.000 1.153 166 T CB -0.520 68.376 68.868 0.047 0.000 0.863 166 T HN 0.318 nan 8.240 nan 0.000 0.428 167 N N 0.291 119.036 118.700 0.075 0.000 2.166 167 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 167 N C 2.002 177.601 175.510 0.147 0.000 1.019 167 N CA 1.149 54.246 53.050 0.079 0.000 0.856 167 N CB -0.826 37.710 38.487 0.082 0.000 0.993 167 N HN 0.427 nan 8.380 nan 0.000 0.426 168 c N 0.534 119.248 118.600 0.190 0.000 2.440 168 c HA 0.104 4.674 4.570 -0.000 0.000 0.278 168 c C 2.217 176.488 174.090 0.302 0.000 1.295 168 c CA 0.650 57.154 56.329 0.293 0.000 1.738 168 c CB -0.992 41.671 42.510 0.255 0.000 1.987 168 c HN 0.440 nan 8.230 nan 0.000 0.492 169 K N 0.430 120.956 120.400 0.209 0.000 2.280 169 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 169 K C 1.978 178.641 176.600 0.105 0.000 1.047 169 K CA 1.190 57.592 56.287 0.190 0.000 0.942 169 K CB -0.037 32.544 32.500 0.135 0.000 0.739 169 K HN 0.572 nan 8.250 nan 0.000 0.457 170 K N -0.545 119.864 120.400 0.014 0.000 2.211 170 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 170 K C 1.501 177.942 176.600 -0.264 0.000 1.050 170 K CA 1.276 57.476 56.287 -0.145 0.000 0.945 170 K CB -0.018 32.334 32.500 -0.246 0.000 0.732 170 K HN 0.175 nan 8.250 nan 0.000 0.451 171 Y N -1.470 118.730 120.300 -0.166 0.000 2.262 171 Y HA -0.069 4.481 4.550 -0.000 0.000 0.295 171 Y C 1.542 177.164 175.900 -0.464 0.000 1.121 171 Y CA 0.837 58.671 58.100 -0.442 0.000 1.144 171 Y CB 0.011 38.018 38.460 -0.755 0.000 1.043 171 Y HN 0.084 nan 8.280 nan 0.000 0.528 172 W N -0.635 120.813 121.300 0.247 0.000 3.107 172 W HA 0.404 5.064 4.660 0.000 0.000 0.293 172 W C 1.481 178.099 176.519 0.165 0.000 1.239 172 W CA 0.466 57.944 57.345 0.223 0.000 1.653 172 W CB 0.085 29.712 29.460 0.279 0.000 1.068 172 W HN 0.202 nan 8.180 nan 0.000 0.615 173 G N 1.397 110.381 108.800 0.306 0.000 2.527 173 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.268 173 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.268 173 G C 0.825 175.845 174.900 0.200 0.000 1.175 173 G CA 1.178 46.398 45.100 0.200 0.000 0.962 173 G HN 0.276 nan 8.290 nan 0.000 0.560 174 T N -0.973 113.671 114.554 0.149 0.000 3.194 174 T HA 0.295 4.645 4.350 -0.000 0.000 0.251 174 T C 1.699 176.469 174.700 0.117 0.000 1.132 174 T CA 1.508 63.676 62.100 0.115 0.000 1.028 174 T CB 0.069 68.979 68.868 0.070 0.000 0.976 174 T HN 0.663 nan 8.240 nan 0.000 0.535 175 K N 0.541 121.046 120.400 0.175 0.000 2.116 175 K HA 0.158 4.478 4.320 -0.000 0.000 0.203 175 K C 0.450 177.183 176.600 0.221 0.000 1.052 175 K CA 0.257 56.626 56.287 0.136 0.000 0.952 175 K CB 0.012 32.595 32.500 0.139 0.000 0.729 175 K HN 0.332 nan 8.250 nan 0.000 0.446 176 I N 3.514 124.255 120.570 0.285 0.000 2.680 176 I HA -0.059 4.111 4.170 -0.000 0.000 0.286 176 I C 0.383 176.595 176.117 0.159 0.000 1.144 176 I CA 0.583 62.029 61.300 0.243 0.000 1.370 176 I CB -0.513 37.631 38.000 0.241 0.000 1.420 176 I HN 0.039 nan 8.210 nan 0.000 0.540 177 K N 5.038 125.521 120.400 0.139 0.000 2.177 177 K HA 0.247 4.567 4.320 -0.000 0.000 0.238 177 K C 0.723 177.369 176.600 0.077 0.000 1.015 177 K CA -0.769 55.572 56.287 0.089 0.000 0.922 177 K CB 0.955 33.495 32.500 0.067 0.000 1.127 177 K HN 0.269 nan 8.250 nan 0.000 0.469 178 D N 0.933 121.367 120.400 0.056 0.000 2.182 178 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 178 D C 0.987 177.316 176.300 0.047 0.000 0.986 178 D CA 1.239 55.268 54.000 0.049 0.000 0.847 178 D CB 0.061 40.884 40.800 0.038 0.000 0.942 178 D HN 0.586 nan 8.370 nan 0.000 0.467 179 A N -0.261 122.586 122.820 0.044 0.000 2.359 179 A HA 0.222 4.542 4.320 -0.000 0.000 0.240 179 A C 0.569 178.187 177.584 0.056 0.000 1.306 179 A CA -0.000 52.062 52.037 0.042 0.000 0.898 179 A CB -0.401 18.612 19.000 0.022 0.000 0.956 179 A HN 0.094 nan 8.150 nan 0.000 0.497 180 M N -0.326 119.314 119.600 0.067 0.000 2.535 180 M HA 0.600 5.080 4.480 -0.000 0.000 0.314 180 M C -0.851 175.485 176.300 0.059 0.000 1.153 180 M CA -0.360 54.981 55.300 0.068 0.000 0.924 180 M CB 2.455 35.109 32.600 0.090 0.000 1.710 180 M HN 0.232 nan 8.290 nan 0.000 0.451 181 I N 1.139 121.744 120.570 0.057 0.000 2.569 181 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 181 I C -1.328 174.839 176.117 0.083 0.000 1.088 181 I CA -0.466 60.869 61.300 0.059 0.000 1.047 181 I CB 1.321 39.347 38.000 0.042 0.000 1.237 181 I HN 0.761 nan 8.210 nan 0.000 0.421 182 c N 6.170 124.813 118.600 0.072 0.000 2.370 182 c HA 0.967 5.537 4.570 -0.000 0.000 0.354 182 c C 0.337 174.471 174.090 0.072 0.000 1.218 182 c CA -0.159 56.227 56.329 0.094 0.000 2.154 182 c CB 0.562 43.132 42.510 0.100 0.000 2.391 182 c HN 0.847 nan 8.230 nan 0.000 0.540 183 A N 1.702 124.590 122.820 0.114 0.000 2.589 183 A HA 0.917 5.237 4.320 -0.000 0.000 0.296 183 A C -0.177 177.454 177.584 0.079 0.000 1.062 183 A CA 0.417 52.471 52.037 0.029 0.000 0.686 183 A CB 0.930 19.824 19.000 -0.178 0.000 1.282 183 A HN 2.416 nan 8.150 nan 0.000 0.404 184 G N -0.045 108.764 108.800 0.015 0.000 2.384 184 G HA2 0.535 4.495 3.960 -0.000 0.000 0.200 184 G HA3 0.535 4.495 3.960 -0.000 0.000 0.200 184 G C 0.778 175.650 174.900 -0.047 0.000 1.205 184 G CA 1.363 46.465 45.100 0.004 0.000 1.116 184 G HN 2.641 nan 8.290 nan 0.000 0.547 185 A N -1.904 120.867 122.820 -0.083 0.000 2.832 185 A HA 0.108 4.428 4.320 -0.000 0.000 0.280 185 A C 1.600 179.156 177.584 -0.047 0.000 1.464 185 A CA 2.672 54.636 52.037 -0.123 0.000 0.804 185 A CB -2.125 16.721 19.000 -0.257 0.000 1.020 185 A HN 2.612 nan 8.150 nan 0.000 0.563 186 S N -2.826 112.859 115.700 -0.025 0.000 2.603 186 S HA 0.510 4.980 4.470 -0.000 0.000 0.232 186 S C 1.746 176.345 174.600 -0.002 0.000 1.016 186 S CA 1.062 59.258 58.200 -0.007 0.000 0.976 186 S CB 0.622 63.821 63.200 -0.003 0.000 0.921 186 S HN 2.460 nan 8.310 nan 0.000 0.516 187 G N 0.699 109.496 108.800 -0.005 0.000 2.211 187 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.201 187 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.201 187 G C 0.029 174.930 174.900 0.002 0.000 0.997 187 G CA -0.043 45.057 45.100 -0.000 0.000 0.652 187 G HN 1.459 nan 8.290 nan 0.000 0.500 188 V N -2.529 117.386 119.914 0.003 0.000 3.155 188 V HA 0.989 5.109 4.120 -0.000 0.000 0.313 188 V C -0.096 176.005 176.094 0.012 0.000 1.162 188 V CA -0.307 61.998 62.300 0.008 0.000 1.048 188 V CB 1.843 33.672 31.823 0.011 0.000 1.092 188 V HN 1.333 nan 8.190 nan 0.000 0.447 189 S N 0.095 115.807 115.700 0.019 0.000 2.560 189 S HA 0.543 5.013 4.470 -0.000 0.000 0.283 189 S C -0.575 174.041 174.600 0.026 0.000 1.141 189 S CA -0.337 57.878 58.200 0.024 0.000 0.902 189 S CB 1.798 65.006 63.200 0.013 0.000 1.104 189 S HN 1.164 nan 8.310 nan 0.000 0.454 190 S N 1.992 117.711 115.700 0.032 0.000 2.593 190 S HA 0.656 5.126 4.470 -0.000 0.000 0.269 190 S C -0.059 174.530 174.600 -0.019 0.000 1.334 190 S CA -0.276 57.930 58.200 0.010 0.000 1.015 190 S CB 1.001 64.192 63.200 -0.016 0.000 0.912 190 S HN 0.843 nan 8.310 nan 0.000 0.541 191 c N 1.474 120.063 118.600 -0.019 0.000 3.316 191 c HA 0.549 5.119 4.570 -0.000 0.000 0.360 191 c C -1.186 172.896 174.090 -0.014 0.000 1.560 191 c CA -0.909 55.413 56.329 -0.012 0.000 1.229 191 c CB 0.675 43.186 42.510 0.001 0.000 1.823 191 c HN 0.831 nan 8.230 nan 0.000 0.440 192 M N 2.378 121.975 119.600 -0.005 0.000 2.338 192 M HA 0.358 4.838 4.480 -0.000 0.000 0.360 192 M C 1.253 177.551 176.300 -0.004 0.000 1.547 192 M CA 1.883 57.181 55.300 -0.004 0.000 1.001 192 M CB -0.579 32.022 32.600 0.002 0.000 2.008 192 M HN 1.147 nan 8.290 nan 0.000 0.464 193 G N 1.786 110.582 108.800 -0.006 0.000 2.218 193 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 193 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 193 G C 0.747 175.644 174.900 -0.004 0.000 0.994 193 G CA 0.074 45.171 45.100 -0.004 0.000 0.637 193 G HN 0.624 nan 8.290 nan 0.000 0.505 194 D N 0.844 121.240 120.400 -0.008 0.000 2.305 194 D HA 0.171 4.811 4.640 -0.000 0.000 0.206 194 D C 1.433 177.730 176.300 -0.005 0.000 0.974 194 D CA 0.703 54.701 54.000 -0.004 0.000 0.871 194 D CB 0.092 40.889 40.800 -0.004 0.000 0.947 194 D HN 0.331 nan 8.370 nan 0.000 0.516 195 S N -0.668 115.022 115.700 -0.017 0.000 2.561 195 S HA 0.242 4.712 4.470 -0.000 0.000 0.294 195 S C 1.514 176.118 174.600 0.005 0.000 1.294 195 S CA 0.973 59.163 58.200 -0.016 0.000 1.055 195 S CB 0.813 64.005 63.200 -0.013 0.000 0.819 195 S HN 0.489 nan 8.310 nan 0.000 0.503 196 G N 2.193 111.003 108.800 0.016 0.000 2.253 196 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G C 0.465 175.389 174.900 0.040 0.000 0.998 196 G CA 0.081 45.199 45.100 0.031 0.000 0.621 196 G HN 1.143 nan 8.290 nan 0.000 0.524 197 G N 0.826 109.650 108.800 0.040 0.000 2.634 197 G HA2 0.568 4.528 3.960 -0.000 0.000 0.255 197 G HA3 0.568 4.528 3.960 -0.000 0.000 0.255 197 G C -1.927 173.015 174.900 0.070 0.000 1.205 197 G CA -0.068 45.058 45.100 0.044 0.000 0.884 197 G HN 0.411 nan 8.290 nan 0.000 0.549 198 P HA 0.400 nan 4.420 nan 0.000 0.290 198 P C -1.253 176.056 177.300 0.015 0.000 1.275 198 P CA -0.715 62.406 63.100 0.034 0.000 0.841 198 P CB 2.133 33.831 31.700 -0.003 0.000 1.042 199 L N 4.329 125.541 121.223 -0.019 0.000 2.372 199 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 199 L C -0.857 175.977 176.870 -0.060 0.000 0.989 199 L CA -0.851 53.908 54.840 -0.134 0.000 0.841 199 L CB 1.237 43.066 42.059 -0.383 0.000 1.225 199 L HN 0.252 nan 8.230 nan 0.000 0.414 200 V N 1.690 121.594 119.914 -0.017 0.000 2.864 200 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 200 V C -0.483 175.772 176.094 0.268 0.000 1.073 200 V CA -0.629 61.746 62.300 0.124 0.000 0.956 200 V CB 1.433 33.355 31.823 0.165 0.000 1.023 200 V HN 0.849 nan 8.190 nan 0.000 0.435 201 C N 2.737 122.203 119.300 0.276 0.000 2.626 201 C HA 0.617 5.077 4.460 -0.000 0.000 0.310 201 C C -0.089 174.938 174.990 0.061 0.000 1.191 201 C CA -0.854 58.275 59.018 0.185 0.000 1.517 201 C CB 1.489 29.261 27.740 0.054 0.000 2.102 201 C HN 1.055 nan 8.230 nan 0.000 0.479 202 K N 1.906 122.139 120.400 -0.279 0.000 2.284 202 K HA 0.347 4.667 4.320 -0.000 0.000 0.287 202 K C -0.545 175.884 176.600 -0.286 0.000 1.081 202 K CA -0.070 55.875 56.287 -0.570 0.000 0.910 202 K CB 0.276 32.122 32.500 -1.090 0.000 1.088 202 K HN 0.488 nan 8.250 nan 0.000 0.478 203 K N 3.671 123.958 120.400 -0.188 0.000 2.367 203 K HA 0.214 4.534 4.320 -0.000 0.000 0.263 203 K C -0.755 175.775 176.600 -0.117 0.000 1.000 203 K CA -0.211 56.006 56.287 -0.117 0.000 0.891 203 K CB 0.526 32.989 32.500 -0.061 0.000 1.117 203 K HN 0.634 nan 8.250 nan 0.000 0.443 204 N N 3.501 122.133 118.700 -0.113 0.000 2.758 204 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 204 N C 0.302 175.743 175.510 -0.115 0.000 1.076 204 N CA 1.287 54.281 53.050 -0.094 0.000 0.696 204 N CB -0.985 37.465 38.487 -0.062 0.000 0.979 204 N HN 1.036 nan 8.380 nan 0.000 0.550 205 G N -1.959 106.737 108.800 -0.173 0.000 2.179 205 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.260 205 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.260 205 G C 0.080 174.847 174.900 -0.221 0.000 0.977 205 G CA 0.841 45.826 45.100 -0.191 0.000 0.641 205 G HN 1.207 nan 8.290 nan 0.000 0.533 206 A N -0.704 121.991 122.820 -0.208 0.000 2.355 206 A HA 0.668 4.988 4.320 -0.000 0.000 0.317 206 A C -0.385 177.110 177.584 -0.148 0.000 1.094 206 A CA -0.702 51.253 52.037 -0.136 0.000 0.764 206 A CB 0.808 19.790 19.000 -0.030 0.000 1.230 206 A HN 0.627 nan 8.150 nan 0.000 0.448 207 W N 1.390 122.685 121.300 -0.008 0.000 2.303 207 W HA 0.439 5.099 4.660 -0.000 0.000 0.318 207 W C 0.884 177.398 176.519 -0.009 0.000 1.362 207 W CA 0.680 58.019 57.345 -0.010 0.000 1.234 207 W CB 1.205 30.659 29.460 -0.010 0.000 1.248 207 W HN 0.647 nan 8.180 nan 0.000 0.546 208 T N 5.163 119.847 114.554 0.216 0.000 2.824 208 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 208 T C -0.660 174.108 174.700 0.113 0.000 0.993 208 T CA -0.901 61.273 62.100 0.124 0.000 0.967 208 T CB 0.591 69.495 68.868 0.060 0.000 0.960 208 T HN 0.361 nan 8.240 nan 0.000 0.441 209 L N 6.760 128.035 121.223 0.086 0.000 2.638 209 L HA 0.154 4.494 4.340 -0.000 0.000 0.273 209 L C 0.815 177.716 176.870 0.051 0.000 1.147 209 L CA 0.093 54.972 54.840 0.065 0.000 0.941 209 L CB 0.500 42.595 42.059 0.060 0.000 1.251 209 L HN 0.698 nan 8.230 nan 0.000 0.479 210 V N 4.159 124.094 119.914 0.034 0.000 2.795 210 V HA 0.239 4.359 4.120 -0.000 0.000 0.243 210 V C 1.001 177.102 176.094 0.011 0.000 1.069 210 V CA 0.860 63.170 62.300 0.016 0.000 1.089 210 V CB 0.654 32.474 31.823 -0.006 0.000 0.756 210 V HN 0.831 nan 8.190 nan 0.000 0.471 211 G N -0.584 108.214 108.800 -0.002 0.000 2.672 211 G HA2 0.705 4.665 3.960 -0.000 0.000 0.292 211 G HA3 0.705 4.665 3.960 -0.000 0.000 0.292 211 G C -1.552 173.420 174.900 0.120 0.000 1.375 211 G CA -0.572 44.556 45.100 0.046 0.000 0.890 211 G HN 0.053 nan 8.290 nan 0.000 0.476 212 I N 1.190 121.872 120.570 0.186 0.000 2.389 212 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 212 I C 0.123 176.358 176.117 0.197 0.000 0.999 212 I CA -1.002 60.398 61.300 0.167 0.000 1.129 212 I CB 2.142 40.204 38.000 0.103 0.000 1.288 212 I HN 0.112 nan 8.210 nan 0.000 0.444 213 V N 5.725 125.757 119.914 0.195 0.000 2.536 213 V HA -0.102 4.018 4.120 -0.000 0.000 0.287 213 V C 0.996 177.001 176.094 -0.148 0.000 0.979 213 V CA 0.758 63.015 62.300 -0.072 0.000 1.161 213 V CB 0.142 31.952 31.823 -0.022 0.000 0.915 213 V HN 0.952 nan 8.190 nan 0.000 0.467 214 S N 5.405 120.933 115.700 -0.287 0.000 2.650 214 S HA 0.350 4.820 4.470 -0.000 0.000 0.182 214 S C 0.255 174.831 174.600 -0.040 0.000 0.832 214 S CA 0.168 58.304 58.200 -0.106 0.000 0.860 214 S CB 0.405 63.591 63.200 -0.023 0.000 0.818 214 S HN 0.884 nan 8.310 nan 0.000 0.600 215 W N -0.548 120.568 121.300 -0.305 0.000 3.069 215 W HA 0.670 5.330 4.660 0.000 0.000 0.390 215 W C -0.065 176.257 176.519 -0.329 0.000 1.130 215 W CA -0.345 56.830 57.345 -0.285 0.000 1.138 215 W CB 0.223 29.517 29.460 -0.277 0.000 1.497 215 W HN 0.642 nan 8.180 nan 0.000 0.600 216 G N 0.168 108.956 108.800 -0.019 0.000 2.360 216 G HA2 0.268 4.228 3.960 -0.000 0.000 0.276 216 G HA3 0.268 4.228 3.960 -0.000 0.000 0.276 216 G C -1.276 173.722 174.900 0.164 0.000 1.256 216 G CA -0.289 44.718 45.100 -0.155 0.000 0.890 216 G HN 0.715 nan 8.290 nan 0.000 0.486 217 S N -0.168 115.728 115.700 0.327 0.000 2.552 217 S HA 0.326 4.796 4.470 -0.000 0.000 0.289 217 S C 1.955 176.663 174.600 0.181 0.000 1.304 217 S CA 0.913 59.322 58.200 0.349 0.000 1.063 217 S CB 0.737 64.085 63.200 0.247 0.000 0.848 217 S HN 1.873 nan 8.310 nan 0.000 0.499 218 S N 2.970 118.768 115.700 0.164 0.000 2.474 218 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 218 S C 1.719 176.361 174.600 0.070 0.000 0.997 218 S CA 1.302 59.561 58.200 0.097 0.000 0.949 218 S CB -0.601 62.650 63.200 0.084 0.000 0.766 218 S HN 0.905 nan 8.310 nan 0.000 0.517 219 T N -1.446 113.153 114.554 0.076 0.000 3.037 219 T HA 0.139 4.489 4.350 -0.000 0.000 0.251 219 T C 0.734 175.461 174.700 0.045 0.000 1.079 219 T CA 0.701 62.833 62.100 0.053 0.000 1.067 219 T CB -1.057 67.841 68.868 0.050 0.000 0.948 219 T HN 0.674 nan 8.240 nan 0.000 0.496 220 c N 2.470 121.103 118.600 0.056 0.000 4.614 220 c HA -0.102 4.468 4.570 -0.000 0.000 0.300 220 c C 0.692 174.802 174.090 0.032 0.000 1.301 220 c CA 0.129 56.482 56.329 0.040 0.000 2.073 220 c CB -3.483 39.042 42.510 0.024 0.000 1.219 220 c HN 0.860 nan 8.230 nan 0.000 0.772 221 S N 0.930 116.654 115.700 0.040 0.000 2.537 221 S HA 0.319 4.789 4.470 -0.000 0.000 0.286 221 S C 1.450 176.051 174.600 0.002 0.000 1.299 221 S CA 0.782 58.995 58.200 0.021 0.000 1.067 221 S CB 0.855 64.067 63.200 0.020 0.000 0.864 221 S HN 1.051 nan 8.310 nan 0.000 0.494 222 T N 2.066 116.618 114.554 -0.003 0.000 3.160 222 T HA 0.081 4.431 4.350 -0.000 0.000 0.257 222 T C 1.248 175.929 174.700 -0.032 0.000 1.147 222 T CA 0.642 62.735 62.100 -0.012 0.000 1.064 222 T CB -0.110 68.756 68.868 -0.003 0.000 0.949 222 T HN 0.450 nan 8.240 nan 0.000 0.526 223 S N 0.661 116.337 115.700 -0.040 0.000 2.540 223 S HA 0.199 4.669 4.470 -0.000 0.000 0.218 223 S C 0.416 174.924 174.600 -0.154 0.000 0.977 223 S CA -0.340 57.829 58.200 -0.052 0.000 0.918 223 S CB 0.378 63.575 63.200 -0.005 0.000 0.806 223 S HN 0.551 nan 8.310 nan 0.000 0.496 224 T N 4.768 119.214 114.554 -0.179 0.000 2.797 224 T HA 0.371 4.721 4.350 -0.000 0.000 0.279 224 T C -2.824 171.712 174.700 -0.274 0.000 0.991 224 T CA -1.590 60.304 62.100 -0.344 0.000 0.979 224 T CB 1.719 70.481 68.868 -0.176 0.000 0.943 224 T HN 0.000 nan 8.240 nan 0.000 0.444 225 P HA 0.214 nan 4.420 nan 0.000 0.271 225 P C 0.263 177.612 177.300 0.082 0.000 1.220 225 P CA -0.183 62.822 63.100 -0.159 0.000 0.768 225 P CB 0.604 32.160 31.700 -0.239 0.000 0.848 226 G N 2.271 111.087 108.800 0.027 0.000 2.539 226 G HA2 0.434 4.394 3.960 -0.000 0.000 0.258 226 G HA3 0.434 4.394 3.960 -0.000 0.000 0.258 226 G C -0.653 174.056 174.900 -0.319 0.000 1.202 226 G CA -0.444 44.565 45.100 -0.152 0.000 0.851 226 G HN 0.376 nan 8.290 nan 0.000 0.556 227 V N 1.063 120.487 119.914 -0.817 0.000 2.448 227 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 227 V C -1.084 174.515 176.094 -0.825 0.000 1.025 227 V CA -0.693 61.065 62.300 -0.904 0.000 0.859 227 V CB 0.840 31.532 31.823 -1.884 0.000 0.988 227 V HN 0.611 nan 8.190 nan 0.000 0.431 228 Y N 1.567 121.695 120.300 -0.286 0.000 2.524 228 Y HA 0.745 5.295 4.550 -0.000 0.000 0.344 228 Y C 0.503 176.355 175.900 -0.079 0.000 1.012 228 Y CA -1.041 56.973 58.100 -0.143 0.000 1.068 228 Y CB 1.769 40.175 38.460 -0.089 0.000 1.249 228 Y HN 0.721 nan 8.280 nan 0.000 0.468 229 A N 2.418 125.308 122.820 0.116 0.000 2.454 229 A HA 0.287 4.607 4.320 -0.000 0.000 0.260 229 A C 0.351 177.992 177.584 0.094 0.000 1.106 229 A CA -0.543 51.547 52.037 0.087 0.000 0.780 229 A CB -0.076 18.966 19.000 0.070 0.000 1.044 229 A HN 0.810 nan 8.150 nan 0.000 0.498 230 R N 3.705 124.249 120.500 0.073 0.000 2.441 230 R HA 0.223 4.563 4.340 -0.000 0.000 0.300 230 R C 0.459 176.797 176.300 0.064 0.000 1.284 230 R CA -0.266 55.871 56.100 0.063 0.000 1.069 230 R CB -0.169 30.163 30.300 0.054 0.000 1.087 230 R HN 0.594 nan 8.270 nan 0.000 0.519 231 V N 3.005 122.960 119.914 0.068 0.000 2.453 231 V HA -0.285 3.835 4.120 -0.000 0.000 0.252 231 V C 2.237 178.375 176.094 0.074 0.000 1.068 231 V CA 2.235 64.582 62.300 0.078 0.000 1.070 231 V CB -0.556 31.311 31.823 0.074 0.000 0.664 231 V HN 0.764 nan 8.190 nan 0.000 0.461 232 T N -0.082 114.507 114.554 0.057 0.000 2.759 232 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 232 T C 1.599 176.333 174.700 0.057 0.000 1.042 232 T CA 1.716 63.846 62.100 0.051 0.000 1.140 232 T CB -0.246 68.645 68.868 0.038 0.000 0.864 232 T HN 0.609 nan 8.240 nan 0.000 0.455 233 A N -0.464 122.391 122.820 0.059 0.000 2.307 233 A HA 0.465 4.785 4.320 -0.000 0.000 0.218 233 A C 1.592 179.221 177.584 0.076 0.000 1.228 233 A CA 0.138 52.210 52.037 0.059 0.000 0.857 233 A CB -0.041 18.987 19.000 0.046 0.000 0.897 233 A HN 0.531 nan 8.150 nan 0.000 0.495 234 L N -2.327 118.957 121.223 0.103 0.000 2.993 234 L HA 0.138 4.478 4.340 -0.000 0.000 0.264 234 L C 1.909 178.918 176.870 0.232 0.000 1.154 234 L CA 0.137 55.074 54.840 0.162 0.000 0.972 234 L CB 0.251 42.393 42.059 0.139 0.000 1.373 234 L HN 0.153 nan 8.230 nan 0.000 0.564 235 V N 1.175 121.179 119.914 0.151 0.000 2.469 235 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 235 V C 2.154 178.308 176.094 0.101 0.000 1.064 235 V CA 2.038 64.409 62.300 0.117 0.000 1.066 235 V CB -0.225 31.642 31.823 0.073 0.000 0.667 235 V HN 0.505 nan 8.190 nan 0.000 0.461 236 N N -0.795 117.973 118.700 0.113 0.000 2.166 236 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 236 N C 1.370 176.946 175.510 0.109 0.000 1.019 236 N CA 1.890 54.994 53.050 0.090 0.000 0.856 236 N CB -0.523 38.015 38.487 0.086 0.000 0.993 236 N HN 0.828 nan 8.380 nan 0.000 0.426 237 W N 1.878 123.186 121.300 0.012 0.000 2.381 237 W HA -0.085 4.575 4.660 -0.000 0.000 0.301 237 W C 1.835 178.360 176.519 0.011 0.000 1.205 237 W CA 0.828 58.180 57.345 0.012 0.000 1.285 237 W CB -0.465 29.003 29.460 0.013 0.000 1.133 237 W HN -0.232 nan 8.180 nan 0.000 0.521 238 V N 1.042 120.875 119.914 -0.134 0.000 2.255 238 V HA -0.366 3.754 4.120 -0.000 0.000 0.247 238 V C 2.414 178.326 176.094 -0.304 0.000 1.051 238 V CA 2.465 64.549 62.300 -0.360 0.000 1.018 238 V CB -1.314 30.475 31.823 -0.057 0.000 0.641 238 V HN 0.164 nan 8.190 nan 0.000 0.445 239 Q N -0.423 119.289 119.800 -0.147 0.000 2.096 239 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 239 Q C 2.235 178.153 176.000 -0.138 0.000 0.982 239 Q CA 2.077 57.815 55.803 -0.110 0.000 0.850 239 Q CB -0.444 28.265 28.738 -0.048 0.000 0.901 239 Q HN 0.649 nan 8.270 nan 0.000 0.422 240 Q N -1.085 118.623 119.800 -0.154 0.000 2.050 240 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 240 Q C 1.892 177.766 176.000 -0.210 0.000 0.980 240 Q CA 2.164 57.883 55.803 -0.141 0.000 0.840 240 Q CB -0.369 28.312 28.738 -0.096 0.000 0.898 240 Q HN 0.420 nan 8.270 nan 0.000 0.424 241 T N 0.293 114.614 114.554 -0.388 0.000 2.821 241 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 241 T C 1.538 176.080 174.700 -0.263 0.000 1.046 241 T CA 0.950 62.806 62.100 -0.406 0.000 1.139 241 T CB -0.191 68.216 68.868 -0.769 0.000 0.871 241 T HN 0.098 nan 8.240 nan 0.000 0.454 242 L N 1.126 122.204 121.223 -0.241 0.000 2.056 242 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 242 L C 2.770 179.576 176.870 -0.105 0.000 1.078 242 L CA 1.475 56.224 54.840 -0.150 0.000 0.749 242 L CB -0.926 41.059 42.059 -0.123 0.000 0.901 242 L HN 0.233 nan 8.230 nan 0.000 0.433 243 A N -0.939 121.820 122.820 -0.101 0.000 1.972 243 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 243 A C 2.179 179.726 177.584 -0.060 0.000 1.169 243 A CA 1.677 53.672 52.037 -0.070 0.000 0.635 243 A CB -0.731 18.233 19.000 -0.061 0.000 0.810 243 A HN 0.384 nan 8.150 nan 0.000 0.446 244 A N -1.268 121.508 122.820 -0.073 0.000 2.345 244 A HA 0.317 4.637 4.320 -0.000 0.000 0.225 244 A C 0.570 178.125 177.584 -0.048 0.000 1.243 244 A CA -0.253 51.752 52.037 -0.054 0.000 0.875 244 A CB -0.052 18.919 19.000 -0.049 0.000 0.929 244 A HN 0.500 nan 8.150 nan 0.000 0.502 245 N N 0.000 118.666 118.700 -0.057 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 38.456 38.487 -0.052 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667