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 1ghb_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 -0.001 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 -0.000 0.000 0.612 152 P HA 0.477 nan 4.420 nan 0.000 0.274 152 P C -0.088 177.210 177.300 -0.003 0.000 1.231 152 P CA -0.275 62.824 63.100 -0.002 0.000 0.790 152 P CB 1.124 32.822 31.700 -0.003 0.000 0.951 153 D N 0.108 120.506 120.400 -0.003 0.000 2.123 153 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 153 D C 0.931 177.228 176.300 -0.005 0.000 0.976 153 D CA 1.077 55.075 54.000 -0.004 0.000 0.831 153 D CB 0.340 41.138 40.800 -0.003 0.000 0.974 153 D HN 0.458 nan 8.370 nan 0.000 0.469 154 R N 0.574 121.070 120.500 -0.006 0.000 2.720 154 R HA 0.392 4.732 4.340 -0.000 0.000 0.272 154 R C -0.209 176.084 176.300 -0.011 0.000 0.991 154 R CA -1.064 55.031 56.100 -0.009 0.000 1.010 154 R CB 0.835 31.130 30.300 -0.009 0.000 1.141 154 R HN -0.095 nan 8.270 nan 0.000 0.494 155 L N 2.318 123.532 121.223 -0.016 0.000 2.559 155 L HA -0.028 4.312 4.340 -0.000 0.000 0.274 155 L C -0.030 176.827 176.870 -0.023 0.000 1.205 155 L CA 0.973 55.800 54.840 -0.021 0.000 0.907 155 L CB 0.219 42.261 42.059 -0.029 0.000 1.153 155 L HN 0.463 nan 8.230 nan 0.000 0.490 156 Q N 4.466 124.254 119.800 -0.021 0.000 2.194 156 Q HA 0.535 4.875 4.340 -0.000 0.000 0.245 156 Q C -0.905 175.078 176.000 -0.030 0.000 0.993 156 Q CA -0.572 55.219 55.803 -0.020 0.000 0.930 156 Q CB 1.666 30.398 28.738 -0.011 0.000 1.238 156 Q HN 0.745 nan 8.270 nan 0.000 0.486 157 Q N -1.547 118.236 119.800 -0.028 0.000 2.435 157 Q HA 0.841 5.181 4.340 -0.000 0.000 0.282 157 Q C -1.918 174.069 176.000 -0.022 0.000 1.020 157 Q CA -1.147 54.632 55.803 -0.040 0.000 0.820 157 Q CB 2.051 30.753 28.738 -0.060 0.000 1.436 157 Q HN 0.555 nan 8.270 nan 0.000 0.395 158 A N 1.187 123.994 122.820 -0.021 0.000 2.513 158 A HA 0.634 4.954 4.320 -0.000 0.000 0.296 158 A C -1.069 176.514 177.584 -0.002 0.000 1.052 158 A CA -0.667 51.368 52.037 -0.004 0.000 0.714 158 A CB 1.958 20.963 19.000 0.009 0.000 1.279 158 A HN 0.624 nan 8.150 nan 0.000 0.397 159 S N 1.505 117.211 115.700 0.010 0.000 2.584 159 S HA 0.786 5.256 4.470 -0.000 0.000 0.273 159 S C -0.088 174.520 174.600 0.013 0.000 1.311 159 S CA -0.207 58.005 58.200 0.020 0.000 1.034 159 S CB 0.633 63.853 63.200 0.032 0.000 0.939 159 S HN 1.521 nan 8.310 nan 0.000 0.513 160 L N -0.576 120.651 121.223 0.007 0.000 2.724 160 L HA 0.716 5.056 4.340 -0.000 0.000 0.258 160 L C -3.147 173.717 176.870 -0.010 0.000 0.967 160 L CA -1.759 53.082 54.840 0.001 0.000 0.891 160 L CB 1.452 43.514 42.059 0.005 0.000 1.456 160 L HN 0.405 nan 8.230 nan 0.000 0.416 161 P HA 0.496 nan 4.420 nan 0.000 0.285 161 P C -1.129 176.160 177.300 -0.019 0.000 1.269 161 P CA -0.600 62.495 63.100 -0.009 0.000 0.844 161 P CB 1.923 33.624 31.700 0.002 0.000 1.094 162 L N 1.406 122.617 121.223 -0.021 0.000 2.326 162 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 162 L C 0.456 177.330 176.870 0.006 0.000 1.092 162 L CA -0.761 54.066 54.840 -0.021 0.000 0.810 162 L CB 0.526 42.569 42.059 -0.026 0.000 1.153 162 L HN 0.264 nan 8.230 nan 0.000 0.439 163 L N 1.454 122.690 121.223 0.021 0.000 2.347 163 L HA 0.475 4.815 4.340 -0.000 0.000 0.268 163 L C 0.329 177.226 176.870 0.045 0.000 1.019 163 L CA -0.119 54.746 54.840 0.041 0.000 0.806 163 L CB 1.854 43.950 42.059 0.062 0.000 1.339 163 L HN 0.672 nan 8.230 nan 0.000 0.463 164 S N -1.638 114.095 115.700 0.055 0.000 2.578 164 S HA 0.348 4.818 4.470 -0.000 0.000 0.283 164 S C 0.570 175.213 174.600 0.072 0.000 1.195 164 S CA -0.676 57.555 58.200 0.052 0.000 1.050 164 S CB 0.828 64.055 63.200 0.044 0.000 1.012 164 S HN 0.580 nan 8.310 nan 0.000 0.511 165 N N 1.150 119.891 118.700 0.068 0.000 2.104 165 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 165 N C 1.311 176.877 175.510 0.093 0.000 1.024 165 N CA 1.653 54.754 53.050 0.086 0.000 0.853 165 N CB -0.326 38.204 38.487 0.072 0.000 1.008 165 N HN 0.682 nan 8.380 nan 0.000 0.424 166 T N 0.714 115.310 114.554 0.070 0.000 2.684 166 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 166 T C 1.629 176.366 174.700 0.063 0.000 1.036 166 T CA 1.309 63.445 62.100 0.060 0.000 1.148 166 T CB -0.364 68.529 68.868 0.041 0.000 0.863 166 T HN 0.300 nan 8.240 nan 0.000 0.436 167 N N -0.073 118.669 118.700 0.071 0.000 2.331 167 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 167 N C 1.883 177.480 175.510 0.144 0.000 1.019 167 N CA 0.722 53.819 53.050 0.079 0.000 0.881 167 N CB -0.586 37.949 38.487 0.081 0.000 0.972 167 N HN 0.385 nan 8.380 nan 0.000 0.435 168 c N 0.161 118.865 118.600 0.174 0.000 2.485 168 c HA 0.239 4.809 4.570 -0.000 0.000 0.277 168 c C 2.087 176.340 174.090 0.273 0.000 1.376 168 c CA 0.337 56.824 56.329 0.262 0.000 1.759 168 c CB -0.875 41.770 42.510 0.226 0.000 1.970 168 c HN 0.361 nan 8.230 nan 0.000 0.509 169 K N 0.501 121.013 120.400 0.187 0.000 2.439 169 K HA -0.027 4.293 4.320 -0.000 0.000 0.197 169 K C 1.970 178.626 176.600 0.094 0.000 1.041 169 K CA 0.877 57.267 56.287 0.172 0.000 0.970 169 K CB 0.055 32.628 32.500 0.122 0.000 0.773 169 K HN 0.532 nan 8.250 nan 0.000 0.479 170 K N -0.748 119.665 120.400 0.022 0.000 2.155 170 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 170 K C 1.342 177.793 176.600 -0.249 0.000 1.052 170 K CA 1.207 57.415 56.287 -0.131 0.000 0.948 170 K CB 0.049 32.419 32.500 -0.217 0.000 0.728 170 K HN 0.154 nan 8.250 nan 0.000 0.448 171 Y N -1.398 118.804 120.300 -0.164 0.000 2.262 171 Y HA -0.064 4.486 4.550 -0.000 0.000 0.295 171 Y C 1.458 177.110 175.900 -0.414 0.000 1.121 171 Y CA 0.839 58.687 58.100 -0.420 0.000 1.144 171 Y CB 0.031 38.051 38.460 -0.734 0.000 1.043 171 Y HN 0.074 nan 8.280 nan 0.000 0.528 172 W N -0.250 121.194 121.300 0.239 0.000 3.220 172 W HA 0.394 5.054 4.660 0.000 0.000 0.328 172 W C 1.555 178.174 176.519 0.166 0.000 1.205 172 W CA 0.349 57.825 57.345 0.219 0.000 1.773 172 W CB -0.112 29.506 29.460 0.263 0.000 1.086 172 W HN 0.215 nan 8.180 nan 0.000 0.622 173 G N 1.625 110.603 108.800 0.298 0.000 2.634 173 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.309 173 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.309 173 G C 0.892 175.913 174.900 0.203 0.000 1.265 173 G CA 1.490 46.708 45.100 0.197 0.000 0.998 173 G HN 0.176 nan 8.290 nan 0.000 0.551 174 T N -0.150 114.496 114.554 0.154 0.000 3.163 174 T HA 0.183 4.533 4.350 -0.000 0.000 0.260 174 T C 1.830 176.609 174.700 0.132 0.000 1.156 174 T CA 1.658 63.831 62.100 0.121 0.000 1.072 174 T CB 0.072 68.987 68.868 0.077 0.000 0.937 174 T HN 0.600 nan 8.240 nan 0.000 0.528 175 K N 0.439 120.958 120.400 0.198 0.000 2.305 175 K HA 0.157 4.477 4.320 -0.000 0.000 0.199 175 K C 0.341 177.101 176.600 0.266 0.000 1.047 175 K CA 0.258 56.655 56.287 0.183 0.000 0.976 175 K CB 0.156 32.780 32.500 0.206 0.000 0.765 175 K HN 0.288 nan 8.250 nan 0.000 0.474 176 I N 2.795 123.533 120.570 0.279 0.000 2.452 176 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 176 I C 0.262 176.468 176.117 0.149 0.000 1.079 176 I CA 0.113 61.546 61.300 0.221 0.000 1.387 176 I CB 0.317 38.445 38.000 0.213 0.000 1.404 176 I HN -0.010 nan 8.210 nan 0.000 0.522 177 K N 4.721 125.197 120.400 0.126 0.000 2.280 177 K HA 0.323 4.643 4.320 -0.000 0.000 0.234 177 K C 0.547 177.188 176.600 0.069 0.000 1.028 177 K CA -0.792 55.545 56.287 0.085 0.000 0.882 177 K CB 0.866 33.408 32.500 0.070 0.000 1.194 177 K HN 0.244 nan 8.250 nan 0.000 0.458 178 D N 0.889 121.320 120.400 0.051 0.000 2.149 178 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 178 D C 0.744 177.069 176.300 0.040 0.000 0.990 178 D CA 1.379 55.405 54.000 0.043 0.000 0.839 178 D CB -0.009 40.811 40.800 0.034 0.000 0.948 178 D HN 0.571 nan 8.370 nan 0.000 0.460 179 A N -0.099 122.743 122.820 0.038 0.000 2.734 179 A HA 0.353 4.673 4.320 -0.000 0.000 0.279 179 A C 0.229 177.838 177.584 0.043 0.000 1.386 179 A CA -0.082 51.976 52.037 0.034 0.000 0.987 179 A CB -0.558 18.453 19.000 0.018 0.000 1.041 179 A HN 0.075 nan 8.150 nan 0.000 0.569 180 M N -0.198 119.430 119.600 0.047 0.000 2.501 180 M HA 0.585 5.065 4.480 -0.000 0.000 0.293 180 M C -1.030 175.290 176.300 0.032 0.000 1.192 180 M CA -0.308 55.014 55.300 0.036 0.000 0.886 180 M CB 2.706 35.328 32.600 0.036 0.000 1.710 180 M HN 0.255 nan 8.290 nan 0.000 0.457 181 I N 1.336 121.926 120.570 0.034 0.000 2.569 181 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 181 I C -1.328 174.838 176.117 0.082 0.000 1.088 181 I CA -0.468 60.860 61.300 0.046 0.000 1.047 181 I CB 1.292 39.311 38.000 0.032 0.000 1.237 181 I HN 0.807 nan 8.210 nan 0.000 0.421 182 c N 5.901 124.543 118.600 0.070 0.000 2.351 182 c HA 0.991 5.561 4.570 -0.000 0.000 0.359 182 c C 0.308 174.456 174.090 0.097 0.000 1.193 182 c CA -0.275 56.116 56.329 0.103 0.000 2.270 182 c CB 0.665 43.230 42.510 0.091 0.000 2.369 182 c HN 0.864 nan 8.230 nan 0.000 0.553 183 A N 1.096 124.009 122.820 0.154 0.000 2.577 183 A HA 0.901 5.221 4.320 -0.000 0.000 0.297 183 A C -0.263 177.393 177.584 0.120 0.000 1.060 183 A CA 0.428 52.512 52.037 0.079 0.000 0.697 183 A CB 0.885 19.835 19.000 -0.083 0.000 1.281 183 A HN 2.483 nan 8.150 nan 0.000 0.402 184 G N -0.141 108.683 108.800 0.040 0.000 2.265 184 G HA2 0.578 4.538 3.960 -0.000 0.000 0.246 184 G HA3 0.578 4.538 3.960 -0.000 0.000 0.246 184 G C 0.690 175.567 174.900 -0.039 0.000 1.299 184 G CA 1.356 46.466 45.100 0.017 0.000 1.117 184 G HN 2.544 nan 8.290 nan 0.000 0.485 185 A N -1.954 120.818 122.820 -0.082 0.000 2.945 185 A HA -0.045 4.275 4.320 -0.000 0.000 0.263 185 A C 2.015 179.575 177.584 -0.040 0.000 1.293 185 A CA 3.101 55.069 52.037 -0.114 0.000 0.944 185 A CB -2.268 16.608 19.000 -0.206 0.000 1.093 185 A HN 2.590 nan 8.150 nan 0.000 0.786 186 S N -2.718 112.971 115.700 -0.020 0.000 2.517 186 S HA 0.461 4.931 4.470 -0.000 0.000 0.214 186 S C 1.971 176.571 174.600 0.001 0.000 0.991 186 S CA 1.257 59.456 58.200 -0.003 0.000 0.906 186 S CB 0.569 63.771 63.200 0.003 0.000 0.789 186 S HN 2.482 nan 8.310 nan 0.000 0.513 187 G N 0.496 109.295 108.800 -0.002 0.000 2.260 187 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.179 187 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.179 187 G C 0.016 174.919 174.900 0.005 0.000 1.002 187 G CA -0.129 44.972 45.100 0.002 0.000 0.677 187 G HN 1.365 nan 8.290 nan 0.000 0.486 188 V N -1.953 117.966 119.914 0.008 0.000 3.113 188 V HA 0.985 5.105 4.120 -0.000 0.000 0.316 188 V C -0.104 176.000 176.094 0.018 0.000 1.125 188 V CA -0.283 62.025 62.300 0.014 0.000 1.026 188 V CB 1.833 33.667 31.823 0.018 0.000 1.080 188 V HN 1.298 nan 8.190 nan 0.000 0.444 189 S N 0.396 116.110 115.700 0.024 0.000 2.548 189 S HA 0.577 5.047 4.470 -0.000 0.000 0.278 189 S C -0.586 174.029 174.600 0.025 0.000 1.150 189 S CA -0.351 57.864 58.200 0.025 0.000 0.907 189 S CB 1.888 65.097 63.200 0.014 0.000 1.108 189 S HN 1.151 nan 8.310 nan 0.000 0.459 190 S N 2.064 117.777 115.700 0.023 0.000 2.603 190 S HA 0.672 5.142 4.470 -0.000 0.000 0.268 190 S C -0.173 174.414 174.600 -0.022 0.000 1.317 190 S CA -0.358 57.844 58.200 0.004 0.000 1.012 190 S CB 1.012 64.202 63.200 -0.016 0.000 0.926 190 S HN 0.834 nan 8.310 nan 0.000 0.539 191 c N 1.851 120.442 118.600 -0.016 0.000 3.318 191 c HA 0.585 5.155 4.570 -0.000 0.000 0.329 191 c C -0.895 173.189 174.090 -0.010 0.000 1.449 191 c CA -0.953 55.371 56.329 -0.009 0.000 1.397 191 c CB 0.866 43.378 42.510 0.003 0.000 1.810 191 c HN 0.861 nan 8.230 nan 0.000 0.449 192 M N 2.347 121.945 119.600 -0.003 0.000 2.286 192 M HA 0.336 4.816 4.480 -0.000 0.000 0.365 192 M C 1.283 177.581 176.300 -0.003 0.000 1.443 192 M CA 2.054 57.352 55.300 -0.002 0.000 0.951 192 M CB -0.422 32.179 32.600 0.002 0.000 1.961 192 M HN 1.134 nan 8.290 nan 0.000 0.468 193 G N 1.734 110.531 108.800 -0.004 0.000 2.232 193 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 193 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 193 G C 0.762 175.661 174.900 -0.002 0.000 0.996 193 G CA 0.111 45.210 45.100 -0.002 0.000 0.626 193 G HN 0.636 nan 8.290 nan 0.000 0.509 194 D N 0.958 121.356 120.400 -0.004 0.000 2.305 194 D HA 0.189 4.829 4.640 -0.000 0.000 0.206 194 D C 1.482 177.783 176.300 0.001 0.000 0.974 194 D CA 0.749 54.749 54.000 0.000 0.000 0.871 194 D CB 0.061 40.862 40.800 0.002 0.000 0.947 194 D HN 0.350 nan 8.370 nan 0.000 0.516 195 S N -0.615 115.079 115.700 -0.010 0.000 2.553 195 S HA 0.210 4.680 4.470 -0.000 0.000 0.293 195 S C 1.588 176.193 174.600 0.008 0.000 1.296 195 S CA 1.025 59.220 58.200 -0.009 0.000 1.046 195 S CB 0.733 63.929 63.200 -0.007 0.000 0.810 195 S HN 0.500 nan 8.310 nan 0.000 0.505 196 G N 1.992 110.803 108.800 0.018 0.000 2.284 196 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.247 196 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.247 196 G C 0.501 175.425 174.900 0.040 0.000 1.012 196 G CA 0.191 45.309 45.100 0.030 0.000 0.618 196 G HN 1.195 nan 8.290 nan 0.000 0.521 197 G N 1.361 110.185 108.800 0.040 0.000 2.699 197 G HA2 0.501 4.461 3.960 -0.000 0.000 0.246 197 G HA3 0.501 4.461 3.960 -0.000 0.000 0.246 197 G C -1.784 173.157 174.900 0.069 0.000 1.219 197 G CA 0.130 45.257 45.100 0.044 0.000 0.866 197 G HN 0.462 nan 8.290 nan 0.000 0.572 198 P HA 0.314 nan 4.420 nan 0.000 0.288 198 P C -1.073 176.227 177.300 0.000 0.000 1.267 198 P CA -0.609 62.506 63.100 0.024 0.000 0.815 198 P CB 1.985 33.678 31.700 -0.012 0.000 0.989 199 L N 5.173 126.374 121.223 -0.037 0.000 2.316 199 L HA 0.428 4.768 4.340 -0.000 0.000 0.280 199 L C -0.704 176.119 176.870 -0.078 0.000 1.006 199 L CA -0.802 53.946 54.840 -0.153 0.000 0.836 199 L CB 1.170 42.975 42.059 -0.423 0.000 1.221 199 L HN 0.221 nan 8.230 nan 0.000 0.418 200 V N 1.859 121.751 119.914 -0.036 0.000 2.628 200 V HA 0.821 4.941 4.120 -0.000 0.000 0.306 200 V C -0.346 175.894 176.094 0.243 0.000 1.045 200 V CA -0.593 61.764 62.300 0.096 0.000 0.905 200 V CB 1.243 33.120 31.823 0.090 0.000 0.997 200 V HN 0.850 nan 8.190 nan 0.000 0.436 201 C N 2.983 122.444 119.300 0.268 0.000 2.802 201 C HA 0.639 5.099 4.460 -0.000 0.000 0.307 201 C C -0.018 175.037 174.990 0.107 0.000 1.222 201 C CA -0.933 58.205 59.018 0.199 0.000 1.580 201 C CB 1.681 29.457 27.740 0.060 0.000 2.119 201 C HN 1.020 nan 8.230 nan 0.000 0.479 202 K N 1.319 121.613 120.400 -0.177 0.000 2.201 202 K HA 0.512 4.832 4.320 -0.000 0.000 0.278 202 K C -0.602 175.874 176.600 -0.206 0.000 1.027 202 K CA -0.145 55.901 56.287 -0.402 0.000 0.909 202 K CB 0.750 32.779 32.500 -0.785 0.000 1.062 202 K HN 0.436 nan 8.250 nan 0.000 0.465 203 K N 2.727 123.034 120.400 -0.156 0.000 2.578 203 K HA 0.219 4.539 4.320 -0.000 0.000 0.250 203 K C -1.122 175.420 176.600 -0.097 0.000 0.955 203 K CA -0.368 55.861 56.287 -0.096 0.000 0.825 203 K CB 0.651 33.122 32.500 -0.048 0.000 1.151 203 K HN 0.606 nan 8.250 nan 0.000 0.432 204 N N 3.053 121.696 118.700 -0.095 0.000 2.780 204 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 204 N C 0.370 175.816 175.510 -0.106 0.000 1.102 204 N CA 1.309 54.310 53.050 -0.081 0.000 0.697 204 N CB -1.332 37.123 38.487 -0.054 0.000 1.028 204 N HN 1.080 nan 8.380 nan 0.000 0.554 205 G N -1.648 107.054 108.800 -0.163 0.000 2.166 205 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.260 205 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.260 205 G C 0.154 174.913 174.900 -0.234 0.000 0.986 205 G CA 1.083 46.057 45.100 -0.210 0.000 0.683 205 G HN 1.266 nan 8.290 nan 0.000 0.527 206 A N -0.775 121.927 122.820 -0.196 0.000 2.342 206 A HA 0.666 4.986 4.320 -0.000 0.000 0.323 206 A C -0.240 177.285 177.584 -0.099 0.000 1.125 206 A CA -0.776 51.194 52.037 -0.112 0.000 0.785 206 A CB 0.804 19.789 19.000 -0.025 0.000 1.221 206 A HN 0.577 nan 8.150 nan 0.000 0.463 207 W N 1.655 122.950 121.300 -0.009 0.000 2.368 207 W HA 0.422 5.082 4.660 -0.000 0.000 0.316 207 W C 0.911 177.424 176.519 -0.010 0.000 1.375 207 W CA 0.676 58.014 57.345 -0.012 0.000 1.261 207 W CB 1.213 30.667 29.460 -0.011 0.000 1.298 207 W HN 0.692 nan 8.180 nan 0.000 0.539 208 T N 4.700 119.392 114.554 0.231 0.000 2.848 208 T HA 0.356 4.706 4.350 -0.000 0.000 0.285 208 T C -0.554 174.211 174.700 0.108 0.000 0.995 208 T CA -0.934 61.243 62.100 0.128 0.000 0.970 208 T CB 0.668 69.575 68.868 0.065 0.000 0.976 208 T HN 0.346 nan 8.240 nan 0.000 0.441 209 L N 5.737 127.007 121.223 0.078 0.000 2.698 209 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 209 L C 0.897 177.791 176.870 0.040 0.000 1.154 209 L CA 0.012 54.885 54.840 0.054 0.000 0.964 209 L CB 0.547 42.637 42.059 0.051 0.000 1.272 209 L HN 0.711 nan 8.230 nan 0.000 0.483 210 V N 3.245 123.171 119.914 0.019 0.000 3.379 210 V HA 0.308 4.428 4.120 -0.000 0.000 0.249 210 V C 0.878 176.964 176.094 -0.013 0.000 1.184 210 V CA 0.711 63.010 62.300 -0.001 0.000 1.106 210 V CB 0.731 32.540 31.823 -0.023 0.000 0.826 210 V HN 0.852 nan 8.190 nan 0.000 0.465 211 G N -0.425 108.362 108.800 -0.022 0.000 2.677 211 G HA2 0.675 4.635 3.960 -0.000 0.000 0.291 211 G HA3 0.675 4.635 3.960 -0.000 0.000 0.291 211 G C -1.698 173.261 174.900 0.099 0.000 1.435 211 G CA -0.555 44.559 45.100 0.024 0.000 0.826 211 G HN 0.006 nan 8.290 nan 0.000 0.491 212 I N 1.112 121.788 120.570 0.176 0.000 2.406 212 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 212 I C 0.165 176.403 176.117 0.201 0.000 0.999 212 I CA -1.078 60.321 61.300 0.165 0.000 1.124 212 I CB 2.142 40.200 38.000 0.096 0.000 1.289 212 I HN 0.153 nan 8.210 nan 0.000 0.441 213 V N 5.449 125.474 119.914 0.186 0.000 2.486 213 V HA -0.080 4.040 4.120 -0.000 0.000 0.290 213 V C 0.953 176.986 176.094 -0.102 0.000 0.991 213 V CA 0.732 63.005 62.300 -0.045 0.000 1.142 213 V CB 0.329 32.150 31.823 -0.004 0.000 0.926 213 V HN 0.976 nan 8.190 nan 0.000 0.472 214 S N 5.389 120.957 115.700 -0.220 0.000 2.998 214 S HA 0.359 4.829 4.470 -0.000 0.000 0.208 214 S C 0.129 174.746 174.600 0.027 0.000 0.876 214 S CA 0.098 58.264 58.200 -0.056 0.000 0.836 214 S CB 0.515 63.722 63.200 0.012 0.000 0.817 214 S HN 0.887 nan 8.310 nan 0.000 0.631 215 W N -0.604 120.518 121.300 -0.296 0.000 2.961 215 W HA 0.628 5.288 4.660 0.000 0.000 0.368 215 W C -0.152 176.160 176.519 -0.346 0.000 1.213 215 W CA -0.411 56.760 57.345 -0.290 0.000 1.173 215 W CB 0.245 29.533 29.460 -0.286 0.000 1.487 215 W HN 0.585 nan 8.180 nan 0.000 0.585 216 G N 0.379 109.223 108.800 0.074 0.000 2.485 216 G HA2 0.288 4.248 3.960 -0.000 0.000 0.182 216 G HA3 0.288 4.248 3.960 -0.000 0.000 0.182 216 G C -1.162 173.879 174.900 0.234 0.000 1.172 216 G CA -0.112 44.958 45.100 -0.051 0.000 0.996 216 G HN 0.784 nan 8.290 nan 0.000 0.496 217 S N 0.167 116.084 115.700 0.362 0.000 2.533 217 S HA 0.351 4.821 4.470 -0.000 0.000 0.282 217 S C 1.936 176.649 174.600 0.189 0.000 1.304 217 S CA 0.858 59.271 58.200 0.356 0.000 1.063 217 S CB 0.904 64.250 63.200 0.245 0.000 0.881 217 S HN 1.725 nan 8.310 nan 0.000 0.493 218 S N 3.106 118.907 115.700 0.168 0.000 2.442 218 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 218 S C 1.578 176.221 174.600 0.071 0.000 1.007 218 S CA 1.445 59.704 58.200 0.098 0.000 0.965 218 S CB -0.652 62.597 63.200 0.083 0.000 0.773 218 S HN 0.845 nan 8.310 nan 0.000 0.504 219 T N -0.736 113.865 114.554 0.078 0.000 3.105 219 T HA 0.198 4.548 4.350 -0.000 0.000 0.253 219 T C 0.513 175.242 174.700 0.049 0.000 1.047 219 T CA 0.385 62.518 62.100 0.055 0.000 0.944 219 T CB -1.376 67.523 68.868 0.051 0.000 1.016 219 T HN 0.580 nan 8.240 nan 0.000 0.544 220 c N 2.340 120.975 118.600 0.059 0.000 4.268 220 c HA -0.142 4.428 4.570 -0.000 0.000 0.299 220 c C 0.866 174.977 174.090 0.036 0.000 1.429 220 c CA 0.377 56.732 56.329 0.044 0.000 2.018 220 c CB -3.422 39.104 42.510 0.026 0.000 1.277 220 c HN 0.761 nan 8.230 nan 0.000 0.767 221 S N 0.917 116.644 115.700 0.045 0.000 2.546 221 S HA 0.270 4.740 4.470 -0.000 0.000 0.290 221 S C 1.482 176.084 174.600 0.004 0.000 1.262 221 S CA 0.679 58.894 58.200 0.024 0.000 1.083 221 S CB 0.661 63.876 63.200 0.023 0.000 0.859 221 S HN 0.904 nan 8.310 nan 0.000 0.495 222 T N 2.121 116.674 114.554 -0.001 0.000 3.160 222 T HA 0.079 4.429 4.350 -0.000 0.000 0.257 222 T C 1.359 176.043 174.700 -0.026 0.000 1.147 222 T CA 0.700 62.795 62.100 -0.008 0.000 1.064 222 T CB 0.027 68.896 68.868 0.001 0.000 0.949 222 T HN 0.407 nan 8.240 nan 0.000 0.526 223 S N 0.202 115.879 115.700 -0.038 0.000 2.506 223 S HA 0.221 4.691 4.470 -0.000 0.000 0.219 223 S C 0.556 175.063 174.600 -0.156 0.000 1.031 223 S CA -0.251 57.919 58.200 -0.050 0.000 0.911 223 S CB 0.308 63.504 63.200 -0.008 0.000 0.812 223 S HN 0.579 nan 8.310 nan 0.000 0.497 224 T N 4.832 119.279 114.554 -0.179 0.000 2.799 224 T HA 0.388 4.738 4.350 -0.000 0.000 0.286 224 T C -2.773 171.766 174.700 -0.268 0.000 0.973 224 T CA -1.329 60.559 62.100 -0.355 0.000 1.035 224 T CB 1.556 70.311 68.868 -0.188 0.000 0.932 224 T HN 0.132 nan 8.240 nan 0.000 0.469 225 P HA 0.215 nan 4.420 nan 0.000 0.271 225 P C 0.249 177.602 177.300 0.089 0.000 1.216 225 P CA -0.232 62.786 63.100 -0.136 0.000 0.771 225 P CB 0.598 32.178 31.700 -0.199 0.000 0.864 226 G N 1.756 110.565 108.800 0.015 0.000 2.537 226 G HA2 0.460 4.420 3.960 -0.000 0.000 0.273 226 G HA3 0.460 4.420 3.960 -0.000 0.000 0.273 226 G C -0.824 173.863 174.900 -0.355 0.000 1.189 226 G CA -0.463 44.529 45.100 -0.180 0.000 0.881 226 G HN 0.371 nan 8.290 nan 0.000 0.535 227 V N 1.096 120.524 119.914 -0.809 0.000 2.487 227 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 227 V C -1.142 174.461 176.094 -0.818 0.000 1.028 227 V CA -0.632 61.125 62.300 -0.905 0.000 0.860 227 V CB 0.860 31.595 31.823 -1.814 0.000 0.991 227 V HN 0.623 nan 8.190 nan 0.000 0.427 228 Y N 1.780 121.902 120.300 -0.296 0.000 2.524 228 Y HA 0.749 5.299 4.550 -0.000 0.000 0.344 228 Y C 0.533 176.373 175.900 -0.100 0.000 1.012 228 Y CA -0.965 57.042 58.100 -0.154 0.000 1.068 228 Y CB 1.738 40.141 38.460 -0.096 0.000 1.249 228 Y HN 0.700 nan 8.280 nan 0.000 0.468 229 A N 2.403 125.284 122.820 0.101 0.000 2.454 229 A HA 0.305 4.625 4.320 -0.000 0.000 0.260 229 A C 0.307 177.937 177.584 0.077 0.000 1.106 229 A CA -0.585 51.495 52.037 0.071 0.000 0.780 229 A CB -0.021 19.013 19.000 0.058 0.000 1.044 229 A HN 0.832 nan 8.150 nan 0.000 0.498 230 R N 3.515 124.049 120.500 0.057 0.000 2.459 230 R HA 0.207 4.547 4.340 -0.000 0.000 0.301 230 R C 0.444 176.775 176.300 0.052 0.000 1.286 230 R CA -0.239 55.890 56.100 0.049 0.000 1.046 230 R CB -0.161 30.164 30.300 0.041 0.000 1.071 230 R HN 0.587 nan 8.270 nan 0.000 0.512 231 V N 3.124 123.070 119.914 0.054 0.000 2.469 231 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 231 V C 2.193 178.325 176.094 0.063 0.000 1.064 231 V CA 2.151 64.490 62.300 0.065 0.000 1.066 231 V CB -0.452 31.408 31.823 0.061 0.000 0.667 231 V HN 0.780 nan 8.190 nan 0.000 0.461 232 T N 0.041 114.623 114.554 0.048 0.000 2.720 232 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 232 T C 1.878 176.609 174.700 0.051 0.000 1.037 232 T CA 1.747 63.873 62.100 0.044 0.000 1.144 232 T CB -0.241 68.646 68.868 0.032 0.000 0.864 232 T HN 0.603 nan 8.240 nan 0.000 0.444 233 A N 0.089 122.939 122.820 0.051 0.000 2.123 233 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 233 A C 1.824 179.451 177.584 0.072 0.000 1.152 233 A CA 0.661 52.730 52.037 0.053 0.000 0.728 233 A CB -0.197 18.828 19.000 0.041 0.000 0.814 233 A HN 0.528 nan 8.150 nan 0.000 0.464 234 L N -1.135 120.142 121.223 0.089 0.000 2.693 234 L HA 0.162 4.502 4.340 -0.000 0.000 0.235 234 L C 1.807 178.797 176.870 0.201 0.000 1.127 234 L CA -0.043 54.882 54.840 0.141 0.000 0.914 234 L CB 0.645 42.774 42.059 0.116 0.000 1.193 234 L HN 0.203 nan 8.230 nan 0.000 0.502 235 V N 0.348 120.343 119.914 0.135 0.000 2.719 235 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 235 V C 2.053 178.207 176.094 0.099 0.000 1.065 235 V CA 1.517 63.884 62.300 0.111 0.000 1.086 235 V CB -0.108 31.757 31.823 0.069 0.000 0.700 235 V HN 0.500 nan 8.190 nan 0.000 0.467 236 N N -0.368 118.400 118.700 0.113 0.000 2.106 236 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 236 N C 1.395 176.972 175.510 0.112 0.000 1.029 236 N CA 1.945 55.051 53.050 0.093 0.000 0.848 236 N CB -0.549 37.992 38.487 0.088 0.000 1.007 236 N HN 0.793 nan 8.380 nan 0.000 0.423 237 W N 1.855 123.162 121.300 0.011 0.000 2.363 237 W HA -0.105 4.555 4.660 -0.000 0.000 0.296 237 W C 1.751 178.277 176.519 0.010 0.000 1.212 237 W CA 0.894 58.245 57.345 0.011 0.000 1.260 237 W CB -0.307 29.160 29.460 0.012 0.000 1.131 237 W HN -0.216 nan 8.180 nan 0.000 0.530 238 V N 0.685 120.562 119.914 -0.062 0.000 2.358 238 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 238 V C 2.286 178.221 176.094 -0.265 0.000 1.047 238 V CA 2.282 64.413 62.300 -0.282 0.000 1.035 238 V CB -1.169 30.652 31.823 -0.004 0.000 0.658 238 V HN 0.129 nan 8.190 nan 0.000 0.452 239 Q N -0.432 119.290 119.800 -0.129 0.000 2.167 239 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 239 Q C 2.199 178.119 176.000 -0.133 0.000 0.970 239 Q CA 1.546 57.288 55.803 -0.101 0.000 0.855 239 Q CB -0.301 28.412 28.738 -0.042 0.000 0.911 239 Q HN 0.613 nan 8.270 nan 0.000 0.438 240 Q N -1.252 118.448 119.800 -0.167 0.000 2.083 240 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 240 Q C 1.782 177.640 176.000 -0.237 0.000 0.969 240 Q CA 1.882 57.588 55.803 -0.161 0.000 0.838 240 Q CB -0.204 28.462 28.738 -0.120 0.000 0.900 240 Q HN 0.384 nan 8.270 nan 0.000 0.436 241 T N 0.311 114.608 114.554 -0.428 0.000 2.737 241 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 241 T C 1.515 176.053 174.700 -0.271 0.000 1.038 241 T CA 1.049 62.880 62.100 -0.448 0.000 1.144 241 T CB -0.220 68.150 68.868 -0.830 0.000 0.866 241 T HN 0.103 nan 8.240 nan 0.000 0.434 242 L N 1.042 122.120 121.223 -0.242 0.000 2.141 242 L HA 0.076 4.416 4.340 -0.000 0.000 0.209 242 L C 2.725 179.531 176.870 -0.105 0.000 1.094 242 L CA 1.209 55.959 54.840 -0.148 0.000 0.763 242 L CB -0.885 41.102 42.059 -0.120 0.000 0.908 242 L HN 0.233 nan 8.230 nan 0.000 0.437 243 A N -0.656 122.101 122.820 -0.105 0.000 1.873 243 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 243 A C 2.390 179.936 177.584 -0.064 0.000 1.186 243 A CA 1.584 53.578 52.037 -0.072 0.000 0.616 243 A CB -0.865 18.096 19.000 -0.065 0.000 0.823 243 A HN 0.350 nan 8.150 nan 0.000 0.442 244 A N -1.162 121.611 122.820 -0.077 0.000 2.167 244 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 244 A C 0.991 178.542 177.584 -0.054 0.000 1.151 244 A CA 0.463 52.464 52.037 -0.060 0.000 0.735 244 A CB -0.207 18.756 19.000 -0.062 0.000 0.802 244 A HN 0.542 nan 8.150 nan 0.000 0.467 245 N N 0.000 118.660 118.700 -0.066 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 245 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667