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 2rl0_1_K DATA FIRST_RESID 153 DATA SEQUENCE EKcFDHAAGT SYVVGETWEK PYQGWMMVDc TcLGEGSGRI TcTSRNRcND DATA SEQUENCE QDTRTSYRIG DTWSKKDNRG NLLQcIcTGN GRGEWKcER 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 153 E HA 0.000 nan 4.350 nan 0.000 0.291 153 E C 0.000 176.595 176.600 -0.008 0.000 1.382 153 E CA 0.000 56.416 56.400 0.027 0.000 0.976 153 E CB 0.000 29.725 29.700 0.041 0.000 0.812 154 K N 0.149 120.535 120.400 -0.024 0.000 2.281 154 K HA 0.706 5.029 4.320 0.006 0.000 0.242 154 K C -1.058 175.378 176.600 -0.273 0.000 0.971 154 K CA -0.754 55.394 56.287 -0.231 0.000 0.834 154 K CB 2.159 34.364 32.500 -0.492 0.000 1.181 154 K HN 0.239 nan 8.250 nan 0.000 0.435 155 c N 1.185 119.552 118.600 -0.389 0.000 2.493 155 c HA 0.651 5.224 4.570 0.006 0.000 0.326 155 c C -0.864 172.942 174.090 -0.474 0.000 1.200 155 c CA -0.794 55.420 56.329 -0.193 0.000 1.739 155 c CB -0.201 42.341 42.510 0.054 0.000 2.300 155 c HN 0.636 nan 8.230 nan 0.000 0.500 156 F N 1.110 121.052 119.950 -0.014 0.000 2.540 156 F HA 0.370 4.900 4.527 0.005 0.000 0.317 156 F C 0.057 175.725 175.800 -0.220 0.000 1.104 156 F CA -0.452 57.423 58.000 -0.209 0.000 0.913 156 F CB 1.177 39.896 39.000 -0.467 0.000 1.170 156 F HN 0.445 nan 8.300 nan 0.000 0.450 157 D N 1.841 122.242 120.400 0.002 0.000 2.477 157 D HA 0.191 4.834 4.640 0.006 0.000 0.239 157 D C 0.610 176.901 176.300 -0.016 0.000 1.102 157 D CA -0.099 53.926 54.000 0.042 0.000 0.901 157 D CB 0.260 41.158 40.800 0.165 0.000 1.026 157 D HN 0.632 nan 8.370 nan 0.000 0.515 158 H N 1.532 120.687 119.070 0.142 0.000 2.462 158 H HA 0.009 4.568 4.556 0.005 0.000 0.292 158 H C 1.994 177.360 175.328 0.063 0.000 1.049 158 H CA 1.286 57.386 56.048 0.087 0.000 1.334 158 H CB 0.566 30.361 29.762 0.056 0.000 1.404 158 H HN 0.477 nan 8.280 nan 0.000 0.544 159 A N 1.064 123.985 122.820 0.168 0.000 1.883 159 A HA -0.154 4.170 4.320 0.006 0.000 0.217 159 A C 2.451 180.085 177.584 0.084 0.000 1.186 159 A CA 1.704 53.809 52.037 0.112 0.000 0.624 159 A CB -1.007 18.055 19.000 0.104 0.000 0.822 159 A HN 0.469 nan 8.150 nan 0.000 0.444 160 A N -2.023 120.844 122.820 0.077 0.000 2.119 160 A HA 0.383 4.706 4.320 0.006 0.000 0.216 160 A C 1.898 179.492 177.584 0.016 0.000 1.152 160 A CA 1.353 53.417 52.037 0.046 0.000 0.708 160 A CB -0.971 18.059 19.000 0.050 0.000 0.805 160 A HN 2.028 nan 8.150 nan 0.000 0.460 161 G N -0.353 108.465 108.800 0.030 0.000 2.176 161 G HA2 -0.191 3.772 3.960 0.006 0.000 0.252 161 G HA3 -0.191 3.772 3.960 0.006 0.000 0.252 161 G C 0.315 175.189 174.900 -0.043 0.000 1.024 161 G CA 0.939 46.052 45.100 0.021 0.000 0.755 161 G HN 1.507 nan 8.290 nan 0.000 0.507 162 T N -2.352 112.138 114.554 -0.107 0.000 2.930 162 T HA 0.879 5.233 4.350 0.006 0.000 0.290 162 T C -0.031 174.410 174.700 -0.432 0.000 1.052 162 T CA 0.262 62.175 62.100 -0.312 0.000 1.017 162 T CB 2.487 71.085 68.868 -0.451 0.000 1.137 162 T HN 1.637 nan 8.240 nan 0.000 0.511 163 S N 0.035 115.280 115.700 -0.758 0.000 2.618 163 S HA 0.811 5.285 4.470 0.006 0.000 0.277 163 S C -1.872 172.028 174.600 -1.166 0.000 1.138 163 S CA -0.941 56.750 58.200 -0.848 0.000 0.844 163 S CB 1.086 63.888 63.200 -0.663 0.000 1.127 163 S HN 0.825 nan 8.310 nan 0.000 0.474 164 Y N -1.028 118.940 120.300 -0.553 0.000 2.615 164 Y HA 0.746 5.299 4.550 0.005 0.000 0.341 164 Y C -0.321 175.400 175.900 -0.299 0.000 1.089 164 Y CA -1.184 56.665 58.100 -0.419 0.000 1.049 164 Y CB 1.589 39.728 38.460 -0.534 0.000 1.296 164 Y HN 0.684 nan 8.280 nan 0.000 0.470 165 V N 1.637 121.546 119.914 -0.009 0.000 2.850 165 V HA 0.481 4.604 4.120 0.006 0.000 0.315 165 V C -0.582 175.539 176.094 0.045 0.000 1.064 165 V CA -0.983 61.306 62.300 -0.019 0.000 0.979 165 V CB 2.065 33.869 31.823 -0.032 0.000 1.039 165 V HN 0.591 nan 8.190 nan 0.000 0.452 166 V N 5.202 125.132 119.914 0.028 0.000 2.617 166 V HA 0.382 4.505 4.120 0.006 0.000 0.304 166 V C 1.479 177.601 176.094 0.047 0.000 1.040 166 V CA 1.677 64.002 62.300 0.041 0.000 1.149 166 V CB 0.078 31.916 31.823 0.025 0.000 0.914 166 V HN 1.402 nan 8.190 nan 0.000 0.487 167 G N 3.445 112.278 108.800 0.055 0.000 2.217 167 G HA2 -0.260 3.704 3.960 0.006 0.000 0.246 167 G HA3 -0.260 3.704 3.960 0.006 0.000 0.246 167 G C 0.268 175.213 174.900 0.074 0.000 0.990 167 G CA 0.292 45.419 45.100 0.045 0.000 0.627 167 G HN 0.785 nan 8.290 nan 0.000 0.522 168 E N 1.882 122.160 120.200 0.129 0.000 2.414 168 E HA 0.447 4.800 4.350 0.006 0.000 0.263 168 E C 0.932 177.690 176.600 0.264 0.000 1.000 168 E CA 0.625 57.148 56.400 0.206 0.000 0.914 168 E CB 0.332 30.191 29.700 0.265 0.000 0.948 168 E HN 0.487 nan 8.360 nan 0.000 0.444 169 T N 1.617 116.301 114.554 0.217 0.000 2.940 169 T HA 0.722 5.075 4.350 0.006 0.000 0.288 169 T C -0.926 173.982 174.700 0.347 0.000 1.033 169 T CA -0.859 61.313 62.100 0.120 0.000 1.033 169 T CB 0.692 69.543 68.868 -0.028 0.000 1.079 169 T HN 0.627 nan 8.240 nan 0.000 0.496 170 W N 0.604 121.841 121.300 -0.104 0.000 3.213 170 W HA 0.661 5.324 4.660 0.004 0.000 0.318 170 W C -0.985 175.487 176.519 -0.078 0.000 1.248 170 W CA -1.086 56.221 57.345 -0.063 0.000 1.187 170 W CB 0.758 30.197 29.460 -0.036 0.000 1.403 170 W HN 1.016 nan 8.180 nan 0.000 0.556 171 E N 2.010 122.268 120.200 0.097 0.000 2.227 171 E HA 0.697 5.050 4.350 0.006 0.000 0.268 171 E C -1.196 175.452 176.600 0.080 0.000 0.990 171 E CA -1.240 55.155 56.400 -0.009 0.000 0.856 171 E CB 2.646 32.343 29.700 -0.005 0.000 1.159 171 E HN 0.473 nan 8.360 nan 0.000 0.401 172 K N 2.294 122.702 120.400 0.014 0.000 2.589 172 K HA 0.294 4.617 4.320 0.006 0.000 0.253 172 K C -2.908 173.705 176.600 0.022 0.000 0.974 172 K CA -2.069 54.253 56.287 0.060 0.000 0.835 172 K CB 2.063 34.596 32.500 0.055 0.000 1.272 172 K HN 0.366 nan 8.250 nan 0.000 0.444 173 P HA 0.023 nan 4.420 nan 0.000 0.270 173 P C -1.615 175.721 177.300 0.060 0.000 1.223 173 P CA 0.006 63.113 63.100 0.012 0.000 0.785 173 P CB 0.216 31.919 31.700 0.006 0.000 0.923 174 Y N 0.664 120.859 120.300 -0.174 0.000 2.433 174 Y HA 0.240 4.796 4.550 0.011 0.000 0.337 174 Y C -0.146 175.587 175.900 -0.279 0.000 1.026 174 Y CA -0.828 57.156 58.100 -0.194 0.000 1.037 174 Y CB 1.344 39.680 38.460 -0.207 0.000 1.245 174 Y HN 0.391 nan 8.280 nan 0.000 0.443 175 Q N 4.832 124.247 119.800 -0.642 0.000 2.386 175 Q HA -0.222 4.122 4.340 0.006 0.000 0.361 175 Q C 1.238 177.040 176.000 -0.330 0.000 1.325 175 Q CA 1.859 57.362 55.803 -0.499 0.000 1.097 175 Q CB -1.152 27.188 28.738 -0.663 0.000 1.303 175 Q HN 1.345 nan 8.270 nan 0.000 0.377 176 G N -1.110 107.589 108.800 -0.168 0.000 2.304 176 G HA2 -0.305 3.659 3.960 0.006 0.000 0.252 176 G HA3 -0.305 3.659 3.960 0.006 0.000 0.252 176 G C 0.237 175.204 174.900 0.111 0.000 1.014 176 G CA 0.529 45.627 45.100 -0.003 0.000 0.619 176 G HN 0.879 nan 8.290 nan 0.000 0.525 177 W N -1.293 119.961 121.300 -0.077 0.000 2.396 177 W HA 0.546 5.206 4.660 0.001 0.000 0.216 177 W C 0.851 177.317 176.519 -0.088 0.000 0.949 177 W CA 0.012 57.305 57.345 -0.087 0.000 1.168 177 W CB -0.213 29.190 29.460 -0.095 0.000 0.829 177 W HN 0.216 nan 8.180 nan 0.000 0.663 178 M N 1.927 121.065 119.600 -0.769 0.000 2.055 178 M HA 0.365 4.849 4.480 0.006 0.000 0.279 178 M C 0.251 176.413 176.300 -0.230 0.000 1.236 178 M CA 0.419 55.344 55.300 -0.625 0.000 1.074 178 M CB 0.496 32.644 32.600 -0.754 0.000 1.394 178 M HN -0.344 nan 8.290 nan 0.000 0.492 179 M N 1.034 120.539 119.600 -0.158 0.000 2.572 179 M HA 0.668 5.151 4.480 0.006 0.000 0.299 179 M C -0.889 175.346 176.300 -0.110 0.000 1.205 179 M CA -0.847 54.394 55.300 -0.098 0.000 0.876 179 M CB 2.039 34.585 32.600 -0.091 0.000 1.728 179 M HN 0.621 nan 8.290 nan 0.000 0.458 180 V N -1.739 118.096 119.914 -0.132 0.000 3.181 180 V HA 0.751 4.875 4.120 0.006 0.000 0.308 180 V C -1.442 174.521 176.094 -0.218 0.000 1.214 180 V CA -0.828 61.350 62.300 -0.204 0.000 1.053 180 V CB 2.788 34.414 31.823 -0.328 0.000 1.069 180 V HN 0.778 nan 8.190 nan 0.000 0.441 181 D N 0.792 121.036 120.400 -0.260 0.000 2.502 181 D HA 0.646 5.290 4.640 0.006 0.000 0.249 181 D C -1.027 174.997 176.300 -0.461 0.000 1.092 181 D CA 0.078 53.891 54.000 -0.312 0.000 0.839 181 D CB 1.851 42.524 40.800 -0.212 0.000 1.264 181 D HN 0.868 nan 8.370 nan 0.000 0.511 182 c N 1.113 119.254 118.600 -0.767 0.000 2.562 182 c HA 0.808 5.381 4.570 0.006 0.000 0.332 182 c C 0.182 173.559 174.090 -1.189 0.000 1.201 182 c CA -0.432 55.241 56.329 -1.094 0.000 1.803 182 c CB 1.790 43.290 42.510 -1.684 0.000 2.328 182 c HN 0.550 nan 8.230 nan 0.000 0.500 183 T N 0.225 114.244 114.554 -0.892 0.000 2.933 183 T HA 0.286 4.639 4.350 0.006 0.000 0.305 183 T C -0.814 173.748 174.700 -0.230 0.000 1.092 183 T CA -0.331 61.481 62.100 -0.480 0.000 1.008 183 T CB 1.268 69.997 68.868 -0.233 0.000 1.102 183 T HN 0.839 nan 8.240 nan 0.000 0.469 184 c N 4.849 123.516 118.600 0.112 0.000 2.322 184 c HA 0.452 5.025 4.570 0.006 0.000 0.343 184 c C 1.552 175.682 174.090 0.067 0.000 1.190 184 c CA -0.494 55.940 56.329 0.174 0.000 1.704 184 c CB -2.304 40.362 42.510 0.262 0.000 2.293 184 c HN 0.928 nan 8.230 nan 0.000 0.523 185 L N 5.458 126.700 121.223 0.031 0.000 2.408 185 L HA 0.293 4.636 4.340 0.006 0.000 0.215 185 L C 2.245 179.132 176.870 0.027 0.000 1.081 185 L CA 0.829 55.679 54.840 0.016 0.000 0.840 185 L CB -0.798 41.259 42.059 -0.004 0.000 1.002 185 L HN 0.989 nan 8.230 nan 0.000 0.468 186 G N 0.597 109.422 108.800 0.041 0.000 5.206 186 G HA2 -0.444 3.519 3.960 0.006 0.000 0.328 186 G HA3 -0.444 3.519 3.960 0.006 0.000 0.328 186 G C 0.539 175.463 174.900 0.041 0.000 1.382 186 G CA 0.499 45.626 45.100 0.045 0.000 0.994 186 G HN 0.421 nan 8.290 nan 0.000 0.800 187 E N 0.030 120.248 120.200 0.030 0.000 2.722 187 E HA -0.173 4.181 4.350 0.006 0.000 0.265 187 E C 1.525 178.144 176.600 0.032 0.000 1.081 187 E CA 1.538 57.953 56.400 0.025 0.000 0.781 187 E CB -1.592 28.119 29.700 0.019 0.000 1.372 187 E HN 2.528 nan 8.360 nan 0.000 0.423 188 G N -0.564 108.260 108.800 0.039 0.000 2.184 188 G HA2 -0.405 3.558 3.960 0.006 0.000 0.264 188 G HA3 -0.405 3.558 3.960 0.006 0.000 0.264 188 G C 0.515 175.448 174.900 0.055 0.000 0.975 188 G CA 0.845 45.971 45.100 0.044 0.000 0.642 188 G HN 0.924 nan 8.290 nan 0.000 0.536 189 S N -0.919 114.818 115.700 0.061 0.000 2.809 189 S HA 0.518 4.991 4.470 0.006 0.000 0.248 189 S C 1.416 176.076 174.600 0.100 0.000 1.071 189 S CA 0.765 59.009 58.200 0.073 0.000 1.059 189 S CB 0.603 63.837 63.200 0.057 0.000 0.923 189 S HN 2.149 nan 8.310 nan 0.000 0.516 190 G N 2.582 111.452 108.800 0.117 0.000 2.421 190 G HA2 -0.327 3.636 3.960 0.006 0.000 0.300 190 G HA3 -0.327 3.636 3.960 0.006 0.000 0.300 190 G C -0.002 174.968 174.900 0.117 0.000 0.974 190 G CA 0.431 45.617 45.100 0.143 0.000 1.062 190 G HN 0.796 nan 8.290 nan 0.000 0.514 191 R N -0.145 120.404 120.500 0.081 0.000 2.308 191 R HA 0.564 4.908 4.340 0.006 0.000 0.305 191 R C 0.003 176.335 176.300 0.053 0.000 1.053 191 R CA -0.663 55.474 56.100 0.063 0.000 0.957 191 R CB 0.345 30.668 30.300 0.038 0.000 1.022 191 R HN 0.266 nan 8.270 nan 0.000 0.461 192 I N 3.751 124.350 120.570 0.048 0.000 2.404 192 I HA 0.223 4.397 4.170 0.006 0.000 0.293 192 I C 0.079 176.154 176.117 -0.070 0.000 0.992 192 I CA -0.774 60.534 61.300 0.013 0.000 1.149 192 I CB 2.209 40.261 38.000 0.087 0.000 1.315 192 I HN 0.660 nan 8.210 nan 0.000 0.446 193 T N 1.993 116.456 114.554 -0.150 0.000 2.823 193 T HA 0.614 4.967 4.350 0.006 0.000 0.279 193 T C -0.587 173.942 174.700 -0.284 0.000 0.998 193 T CA -0.649 61.347 62.100 -0.173 0.000 0.994 193 T CB 1.197 69.984 68.868 -0.135 0.000 0.960 193 T HN 0.536 nan 8.240 nan 0.000 0.448 194 c N 2.097 120.535 118.600 -0.271 0.000 2.561 194 c HA 0.953 5.527 4.570 0.006 0.000 0.319 194 c C 0.439 174.359 174.090 -0.284 0.000 1.198 194 c CA -0.523 55.603 56.329 -0.339 0.000 1.665 194 c CB 1.394 43.685 42.510 -0.364 0.000 2.258 194 c HN 1.141 nan 8.230 nan 0.000 0.493 195 T N -0.085 114.302 114.554 -0.277 0.000 2.932 195 T HA 0.468 4.821 4.350 0.006 0.000 0.318 195 T C 0.146 174.732 174.700 -0.190 0.000 1.265 195 T CA -0.220 61.755 62.100 -0.209 0.000 1.036 195 T CB 1.234 70.010 68.868 -0.153 0.000 1.209 195 T HN 0.826 nan 8.240 nan 0.000 0.484 196 S N 2.893 118.509 115.700 -0.140 0.000 2.561 196 S HA 0.151 4.625 4.470 0.006 0.000 0.245 196 S C 1.624 176.212 174.600 -0.020 0.000 1.001 196 S CA -0.425 57.726 58.200 -0.082 0.000 1.002 196 S CB -0.361 62.806 63.200 -0.055 0.000 0.805 196 S HN 0.823 nan 8.310 nan 0.000 0.458 197 R N 1.645 122.124 120.500 -0.035 0.000 2.159 197 R HA 0.019 4.363 4.340 0.006 0.000 0.237 197 R C 0.397 176.710 176.300 0.022 0.000 1.131 197 R CA 1.439 57.536 56.100 -0.004 0.000 0.982 197 R CB -0.581 29.703 30.300 -0.026 0.000 0.868 197 R HN 0.285 nan 8.270 nan 0.000 0.453 198 N N 0.358 119.062 118.700 0.005 0.000 2.273 198 N HA 0.127 4.871 4.740 0.006 0.000 0.231 198 N C -0.687 174.848 175.510 0.042 0.000 1.134 198 N CA 0.001 53.067 53.050 0.026 0.000 0.856 198 N CB 0.630 39.117 38.487 0.001 0.000 1.068 198 N HN 0.124 nan 8.380 nan 0.000 0.510 199 R N -0.150 120.383 120.500 0.056 0.000 2.807 199 R HA 0.468 4.812 4.340 0.006 0.000 0.276 199 R C -0.829 175.564 176.300 0.155 0.000 0.979 199 R CA -0.510 55.628 56.100 0.063 0.000 0.928 199 R CB 1.227 31.527 30.300 0.000 0.000 1.191 199 R HN -0.073 nan 8.270 nan 0.000 0.471 200 c N 1.853 120.538 118.600 0.142 0.000 2.294 200 c HA 0.369 4.943 4.570 0.006 0.000 0.319 200 c C 0.088 174.139 174.090 -0.065 0.000 1.164 200 c CA -0.875 55.557 56.329 0.172 0.000 1.497 200 c CB -0.886 41.727 42.510 0.172 0.000 2.061 200 c HN 0.676 nan 8.230 nan 0.000 0.438 201 N N 1.921 120.657 118.700 0.059 0.000 2.801 201 N HA 0.110 4.853 4.740 0.006 0.000 0.235 201 N C -0.791 174.847 175.510 0.214 0.000 1.069 201 N CA -0.207 52.917 53.050 0.124 0.000 0.946 201 N CB 0.355 38.873 38.487 0.051 0.000 1.212 201 N HN 0.600 nan 8.380 nan 0.000 0.509 202 D N 1.592 121.941 120.400 -0.086 0.000 2.344 202 D HA 0.017 4.660 4.640 0.006 0.000 0.253 202 D C 0.880 177.185 176.300 0.008 0.000 1.255 202 D CA 0.226 54.141 54.000 -0.142 0.000 0.894 202 D CB 0.787 41.414 40.800 -0.288 0.000 1.067 202 D HN 0.429 nan 8.370 nan 0.000 0.492 203 Q N 2.081 121.976 119.800 0.158 0.000 2.291 203 Q HA -0.122 4.221 4.340 0.006 0.000 0.205 203 Q C 0.726 176.622 176.000 -0.173 0.000 0.970 203 Q CA 0.777 56.502 55.803 -0.131 0.000 0.876 203 Q CB 0.355 29.193 28.738 0.167 0.000 0.935 203 Q HN 0.517 nan 8.270 nan 0.000 0.455 204 D N 0.116 120.515 120.400 -0.001 0.000 2.178 204 D HA -0.117 4.526 4.640 0.006 0.000 0.201 204 D C 1.755 178.018 176.300 -0.062 0.000 0.980 204 D CA 1.828 55.832 54.000 0.007 0.000 0.842 204 D CB -0.055 40.813 40.800 0.112 0.000 0.948 204 D HN 0.383 nan 8.370 nan 0.000 0.472 205 T N -3.354 111.139 114.554 -0.102 0.000 3.044 205 T HA 0.213 4.566 4.350 0.006 0.000 0.260 205 T C 0.711 175.226 174.700 -0.308 0.000 1.019 205 T CA -0.462 61.568 62.100 -0.117 0.000 0.921 205 T CB 0.244 69.126 68.868 0.025 0.000 1.053 205 T HN -0.031 nan 8.240 nan 0.000 0.533 206 R N 1.092 121.227 120.500 -0.609 0.000 3.387 206 R HA -0.124 4.219 4.340 0.006 0.000 0.254 206 R C -0.829 175.127 176.300 -0.574 0.000 1.006 206 R CA 0.883 56.239 56.100 -1.240 0.000 0.677 206 R CB -2.447 27.213 30.300 -1.067 0.000 1.063 206 R HN 0.488 nan 8.270 nan 0.000 0.453 207 T N -1.123 113.250 114.554 -0.301 0.000 2.893 207 T HA 0.358 4.711 4.350 0.006 0.000 0.293 207 T C -0.560 173.873 174.700 -0.444 0.000 1.027 207 T CA -0.623 61.278 62.100 -0.331 0.000 0.988 207 T CB 2.185 70.717 68.868 -0.560 0.000 1.043 207 T HN 0.098 nan 8.240 nan 0.000 0.461 208 S N 1.940 117.330 115.700 -0.516 0.000 2.437 208 S HA 0.671 5.144 4.470 0.006 0.000 0.305 208 S C -1.377 172.772 174.600 -0.751 0.000 1.109 208 S CA -0.571 57.359 58.200 -0.449 0.000 1.099 208 S CB 0.055 63.135 63.200 -0.201 0.000 1.004 208 S HN 0.517 nan 8.310 nan 0.000 0.475 209 Y N 2.450 122.531 120.300 -0.365 0.000 2.549 209 Y HA 0.593 5.145 4.550 0.005 0.000 0.339 209 Y C 0.896 176.708 175.900 -0.147 0.000 1.053 209 Y CA -1.184 56.713 58.100 -0.338 0.000 1.105 209 Y CB 1.236 39.295 38.460 -0.667 0.000 1.258 209 Y HN 0.483 nan 8.280 nan 0.000 0.478 210 R N 0.853 121.401 120.500 0.079 0.000 2.607 210 R HA 0.519 4.863 4.340 0.006 0.000 0.261 210 R C -0.633 175.746 176.300 0.132 0.000 1.051 210 R CA -1.064 55.083 56.100 0.078 0.000 1.110 210 R CB 1.111 31.441 30.300 0.050 0.000 1.158 210 R HN 0.598 nan 8.270 nan 0.000 0.543 211 I N 1.099 121.737 120.570 0.113 0.000 2.880 211 I HA -0.170 4.003 4.170 0.006 0.000 0.296 211 I C 1.477 177.667 176.117 0.122 0.000 1.220 211 I CA 1.663 63.040 61.300 0.127 0.000 1.435 211 I CB 0.364 38.419 38.000 0.092 0.000 1.339 211 I HN 1.010 nan 8.210 nan 0.000 0.583 212 G N 3.528 112.408 108.800 0.133 0.000 2.267 212 G HA2 -0.266 3.697 3.960 0.006 0.000 0.257 212 G HA3 -0.266 3.697 3.960 0.006 0.000 0.257 212 G C 0.271 175.252 174.900 0.136 0.000 0.998 212 G CA 0.157 45.323 45.100 0.111 0.000 0.620 212 G HN 0.634 nan 8.290 nan 0.000 0.529 213 D N 1.468 121.980 120.400 0.187 0.000 2.360 213 D HA 0.558 5.202 4.640 0.006 0.000 0.242 213 D C 0.897 177.378 176.300 0.302 0.000 1.184 213 D CA 1.236 55.374 54.000 0.230 0.000 0.930 213 D CB 0.991 41.954 40.800 0.271 0.000 1.161 213 D HN 0.612 nan 8.370 nan 0.000 0.447 214 T N -1.020 113.706 114.554 0.286 0.000 2.909 214 T HA 0.738 5.091 4.350 0.006 0.000 0.299 214 T C -0.945 173.932 174.700 0.296 0.000 1.073 214 T CA -1.022 61.195 62.100 0.195 0.000 0.999 214 T CB 1.090 69.980 68.868 0.038 0.000 1.098 214 T HN 0.600 nan 8.240 nan 0.000 0.477 215 W N -0.071 121.104 121.300 -0.209 0.000 3.025 215 W HA 0.798 5.462 4.660 0.005 0.000 0.343 215 W C -1.528 174.905 176.519 -0.142 0.000 1.246 215 W CA -1.040 56.194 57.345 -0.185 0.000 1.178 215 W CB 0.874 30.117 29.460 -0.362 0.000 1.463 215 W HN 0.668 nan 8.180 nan 0.000 0.578 216 S N 1.124 116.861 115.700 0.061 0.000 2.568 216 S HA 0.799 5.272 4.470 0.006 0.000 0.302 216 S C -0.779 173.856 174.600 0.058 0.000 1.082 216 S CA -0.929 57.254 58.200 -0.028 0.000 1.009 216 S CB 1.760 64.964 63.200 0.007 0.000 1.069 216 S HN 0.542 nan 8.310 nan 0.000 0.500 217 K N 0.522 120.924 120.400 0.003 0.000 2.770 217 K HA 0.491 4.815 4.320 0.006 0.000 0.289 217 K C -2.016 174.592 176.600 0.012 0.000 1.051 217 K CA -1.187 55.126 56.287 0.043 0.000 0.814 217 K CB 0.753 33.316 32.500 0.104 0.000 1.512 217 K HN 0.354 nan 8.250 nan 0.000 0.368 218 K N 0.763 121.178 120.400 0.025 0.000 2.259 218 K HA 0.260 4.583 4.320 0.006 0.000 0.249 218 K C -1.087 175.528 176.600 0.025 0.000 0.942 218 K CA -0.905 55.391 56.287 0.016 0.000 0.816 218 K CB 1.407 33.916 32.500 0.013 0.000 1.155 218 K HN 0.724 nan 8.250 nan 0.000 0.428 219 D N 0.410 120.821 120.400 0.019 0.000 2.398 219 D HA -0.074 4.569 4.640 0.006 0.000 0.264 219 D C 0.766 177.078 176.300 0.021 0.000 1.263 219 D CA -0.313 53.702 54.000 0.025 0.000 1.037 219 D CB 0.266 41.077 40.800 0.018 0.000 1.101 219 D HN 0.545 nan 8.370 nan 0.000 0.551 220 N N -0.442 118.271 118.700 0.021 0.000 2.520 220 N HA -0.162 4.582 4.740 0.006 0.000 0.185 220 N C 0.648 176.165 175.510 0.011 0.000 1.068 220 N CA 0.584 53.645 53.050 0.017 0.000 0.911 220 N CB -0.218 38.280 38.487 0.018 0.000 0.961 220 N HN 0.311 nan 8.380 nan 0.000 0.446 221 R N -0.705 119.800 120.500 0.009 0.000 2.586 221 R HA 0.313 4.656 4.340 0.006 0.000 0.336 221 R C 0.816 177.119 176.300 0.004 0.000 1.060 221 R CA 0.451 56.554 56.100 0.006 0.000 1.079 221 R CB 0.122 30.424 30.300 0.004 0.000 1.317 221 R HN 0.274 nan 8.270 nan 0.000 0.568 222 G N 0.543 109.346 108.800 0.006 0.000 2.168 222 G HA2 -0.376 3.587 3.960 0.006 0.000 0.263 222 G HA3 -0.376 3.587 3.960 0.006 0.000 0.263 222 G C -0.405 174.496 174.900 0.002 0.000 0.977 222 G CA 0.125 45.228 45.100 0.004 0.000 0.659 222 G HN 0.467 nan 8.290 nan 0.000 0.533 223 N N 0.138 118.838 118.700 0.000 0.000 2.438 223 N HA 0.373 5.116 4.740 0.006 0.000 0.267 223 N C 0.363 175.869 175.510 -0.007 0.000 1.222 223 N CA -0.386 52.662 53.050 -0.004 0.000 0.930 223 N CB 0.886 39.369 38.487 -0.006 0.000 1.083 223 N HN 0.398 nan 8.380 nan 0.000 0.476 224 L N 4.187 125.403 121.223 -0.010 0.000 2.513 224 L HA 0.157 4.500 4.340 0.006 0.000 0.272 224 L C -0.929 175.922 176.870 -0.031 0.000 1.187 224 L CA 0.434 55.264 54.840 -0.016 0.000 0.895 224 L CB 0.141 42.191 42.059 -0.015 0.000 1.147 224 L HN 0.442 nan 8.230 nan 0.000 0.483 225 L N 4.625 125.821 121.223 -0.045 0.000 2.334 225 L HA 0.528 4.872 4.340 0.006 0.000 0.273 225 L C -0.473 176.315 176.870 -0.136 0.000 1.013 225 L CA -0.802 53.990 54.840 -0.080 0.000 0.816 225 L CB 1.771 43.785 42.059 -0.075 0.000 1.278 225 L HN 0.554 nan 8.230 nan 0.000 0.431 226 Q N 1.318 121.022 119.800 -0.161 0.000 2.322 226 Q HA 0.493 4.836 4.340 0.006 0.000 0.265 226 Q C -1.530 174.267 176.000 -0.338 0.000 0.985 226 Q CA -0.187 55.483 55.803 -0.221 0.000 0.849 226 Q CB 1.679 30.333 28.738 -0.140 0.000 1.274 226 Q HN 0.644 nan 8.270 nan 0.000 0.449 227 c N 3.596 121.830 118.600 -0.610 0.000 2.561 227 c HA 0.735 5.308 4.570 0.006 0.000 0.319 227 c C -0.476 173.105 174.090 -0.849 0.000 1.198 227 c CA -1.024 54.759 56.329 -0.909 0.000 1.665 227 c CB 0.814 42.246 42.510 -1.796 0.000 2.258 227 c HN 0.919 nan 8.230 nan 0.000 0.493 228 I N 1.349 121.613 120.570 -0.511 0.000 2.582 228 I HA 0.441 4.615 4.170 0.006 0.000 0.292 228 I C -0.496 175.682 176.117 0.102 0.000 1.066 228 I CA -0.191 61.010 61.300 -0.164 0.000 1.053 228 I CB 1.102 39.074 38.000 -0.046 0.000 1.241 228 I HN 0.821 nan 8.210 nan 0.000 0.421 229 c N 6.207 125.030 118.600 0.371 0.000 2.566 229 c HA 0.323 4.896 4.570 0.006 0.000 0.393 229 c C 1.656 175.903 174.090 0.261 0.000 1.309 229 c CA 0.327 56.920 56.329 0.440 0.000 1.801 229 c CB -0.387 42.379 42.510 0.427 0.000 2.493 229 c HN 0.932 nan 8.230 nan 0.000 0.575 230 T N 2.060 116.761 114.554 0.245 0.000 3.000 230 T HA 0.330 4.683 4.350 0.006 0.000 0.248 230 T C 1.586 176.364 174.700 0.131 0.000 1.034 230 T CA 1.080 63.269 62.100 0.148 0.000 1.060 230 T CB -0.052 68.879 68.868 0.105 0.000 0.983 230 T HN 1.654 nan 8.240 nan 0.000 0.482 231 G N 2.688 111.589 108.800 0.168 0.000 5.229 231 G HA2 -0.472 3.492 3.960 0.006 0.000 0.250 231 G HA3 -0.472 3.492 3.960 0.006 0.000 0.250 231 G C 0.577 175.527 174.900 0.083 0.000 1.380 231 G CA 0.876 46.052 45.100 0.127 0.000 0.933 231 G HN 1.056 nan 8.290 nan 0.000 0.731 232 N N 0.667 119.402 118.700 0.058 0.000 2.708 232 N HA 0.030 4.773 4.740 0.006 0.000 0.249 232 N C 1.677 177.198 175.510 0.019 0.000 1.097 232 N CA 2.677 55.746 53.050 0.032 0.000 0.710 232 N CB -1.344 37.157 38.487 0.024 0.000 1.032 232 N HN 2.519 nan 8.380 nan 0.000 0.551 233 G N -0.426 108.386 108.800 0.020 0.000 2.186 233 G HA2 -0.365 3.599 3.960 0.006 0.000 0.266 233 G HA3 -0.365 3.599 3.960 0.006 0.000 0.266 233 G C 0.592 175.495 174.900 0.006 0.000 0.982 233 G CA 1.093 46.198 45.100 0.007 0.000 0.670 233 G HN 0.939 nan 8.290 nan 0.000 0.533 234 R N -1.573 118.939 120.500 0.019 0.000 2.544 234 R HA 0.489 4.833 4.340 0.006 0.000 0.426 234 R C 1.169 177.494 176.300 0.042 0.000 0.943 234 R CA 0.384 56.492 56.100 0.014 0.000 1.162 234 R CB -0.100 30.197 30.300 -0.005 0.000 1.588 234 R HN 1.558 nan 8.270 nan 0.000 0.563 235 G N 1.483 110.335 108.800 0.086 0.000 2.212 235 G HA2 -0.331 3.633 3.960 0.006 0.000 0.255 235 G HA3 -0.331 3.633 3.960 0.006 0.000 0.255 235 G C -0.359 174.689 174.900 0.246 0.000 1.062 235 G CA 0.446 45.654 45.100 0.180 0.000 0.815 235 G HN 0.559 nan 8.290 nan 0.000 0.497 236 E N -0.331 119.975 120.200 0.176 0.000 2.249 236 E HA 0.604 4.957 4.350 0.006 0.000 0.280 236 E C 0.411 177.196 176.600 0.307 0.000 1.016 236 E CA -1.107 55.348 56.400 0.092 0.000 0.830 236 E CB 0.692 30.402 29.700 0.017 0.000 1.081 236 E HN 0.562 nan 8.360 nan 0.000 0.395 237 W N 2.685 124.055 121.300 0.117 0.000 2.975 237 W HA 0.596 5.258 4.660 0.003 0.000 0.342 237 W C -1.362 175.160 176.519 0.005 0.000 1.168 237 W CA -1.040 56.367 57.345 0.104 0.000 1.141 237 W CB 0.834 30.446 29.460 0.253 0.000 1.445 237 W HN 0.173 nan 8.180 nan 0.000 0.560 238 K N 1.618 122.101 120.400 0.140 0.000 2.316 238 K HA 0.713 5.036 4.320 0.006 0.000 0.251 238 K C -1.385 175.196 176.600 -0.031 0.000 0.934 238 K CA -0.629 55.657 56.287 -0.001 0.000 0.802 238 K CB 2.060 34.546 32.500 -0.023 0.000 1.171 238 K HN 0.585 nan 8.250 nan 0.000 0.426 239 c N 0.918 119.491 118.600 -0.045 0.000 2.634 239 c HA 0.483 5.056 4.570 0.006 0.000 0.313 239 c C -0.471 173.571 174.090 -0.081 0.000 1.198 239 c CA -0.732 55.537 56.329 -0.101 0.000 1.605 239 c CB 1.460 43.927 42.510 -0.072 0.000 2.196 239 c HN 0.873 nan 8.230 nan 0.000 0.486 240 E N 1.212 121.354 120.200 -0.096 0.000 2.256 240 E HA 0.485 4.839 4.350 0.006 0.000 0.268 240 E C -0.519 176.043 176.600 -0.064 0.000 0.877 240 E CA -0.496 55.862 56.400 -0.070 0.000 0.757 240 E CB 1.367 31.026 29.700 -0.069 0.000 1.183 240 E HN 0.605 nan 8.360 nan 0.000 0.418 241 R N 0.000 120.473 120.500 -0.045 0.000 2.786 241 R HA 0.000 4.343 4.340 0.006 0.000 0.208 241 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 241 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535