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 2p2c_1_B DATA FIRST_RESID 209 DATA SEQUENCE MRLPTRSDMI CGYACLKGTA AMRNTKRGSW YIEALAQVFS ERACDMHVAD DATA SEQUENCE MLVKVNALIK DREGYAPGTE FHRCKEMSEY CSTLCRHLYL FPGHPP 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 209 M HA 0.000 nan 4.480 nan 0.000 0.227 209 M C 0.000 176.305 176.300 0.009 0.000 1.140 209 M CA 0.000 55.305 55.300 0.008 0.000 0.988 209 M CB 0.000 32.605 32.600 0.008 0.000 1.302 210 R N 0.628 121.133 120.500 0.009 0.000 2.905 210 R HA 0.997 5.310 4.340 -0.044 0.000 0.260 210 R C -1.090 175.215 176.300 0.010 0.000 1.086 210 R CA -1.179 54.926 56.100 0.009 0.000 0.978 210 R CB 1.338 31.643 30.300 0.008 0.000 1.215 210 R HN 0.333 nan 8.270 nan 0.000 0.480 211 L N -2.805 118.424 121.223 0.010 0.000 2.303 211 L HA 0.745 5.059 4.340 -0.044 0.000 0.256 211 L C -2.581 174.296 176.870 0.010 0.000 1.034 211 L CA -2.304 52.543 54.840 0.011 0.000 0.832 211 L CB -0.254 41.812 42.059 0.012 0.000 1.403 211 L HN 0.426 nan 8.230 nan 0.000 0.419 212 P HA 0.274 nan 4.420 nan 0.000 0.270 212 P C 0.544 177.851 177.300 0.010 0.000 1.223 212 P CA -0.309 62.797 63.100 0.010 0.000 0.785 212 P CB 0.448 32.155 31.700 0.011 0.000 0.923 213 T N -0.315 114.245 114.554 0.010 0.000 2.759 213 T HA -0.142 4.181 4.350 -0.044 0.000 0.269 213 T C 0.887 175.594 174.700 0.012 0.000 1.042 213 T CA 1.287 63.393 62.100 0.010 0.000 1.140 213 T CB -0.154 68.719 68.868 0.009 0.000 0.864 213 T HN 0.383 nan 8.240 nan 0.000 0.455 214 R N 0.532 121.039 120.500 0.013 0.000 2.686 214 R HA 0.511 4.824 4.340 -0.044 0.000 0.283 214 R C -1.422 174.888 176.300 0.017 0.000 0.978 214 R CA -0.302 55.807 56.100 0.015 0.000 0.897 214 R CB 1.593 31.903 30.300 0.017 0.000 1.192 214 R HN 0.339 nan 8.270 nan 0.000 0.457 215 S N 1.602 117.313 115.700 0.018 0.000 2.688 215 S HA 0.184 4.628 4.470 -0.044 0.000 0.266 215 S C -1.371 173.241 174.600 0.020 0.000 1.061 215 S CA -0.550 57.661 58.200 0.019 0.000 0.844 215 S CB 0.998 64.208 63.200 0.017 0.000 1.103 215 S HN 0.808 nan 8.310 nan 0.000 0.471 216 D N 0.135 120.547 120.400 0.020 0.000 2.800 216 D HA -0.133 4.480 4.640 -0.044 0.000 0.232 216 D C -0.249 176.062 176.300 0.018 0.000 1.137 216 D CA 1.368 55.379 54.000 0.018 0.000 0.718 216 D CB -1.403 39.407 40.800 0.018 0.000 1.084 216 D HN 0.643 nan 8.370 nan 0.000 0.432 217 M N 0.148 119.763 119.600 0.025 0.000 2.811 217 M HA 0.713 5.166 4.480 -0.044 0.000 0.303 217 M C 0.044 176.367 176.300 0.037 0.000 1.227 217 M CA -0.883 54.433 55.300 0.027 0.000 0.874 217 M CB 2.930 35.549 32.600 0.031 0.000 1.681 217 M HN 0.096 nan 8.290 nan 0.000 0.500 218 I N 0.922 121.514 120.570 0.037 0.000 2.675 218 I HA 0.278 4.421 4.170 -0.044 0.000 0.284 218 I C -1.997 174.148 176.117 0.047 0.000 1.285 218 I CA -0.346 60.989 61.300 0.057 0.000 1.079 218 I CB 1.169 39.173 38.000 0.007 0.000 1.318 218 I HN 0.814 nan 8.210 nan 0.000 0.439 219 C N 6.340 125.695 119.300 0.092 0.000 2.351 219 C HA 0.915 5.349 4.460 -0.044 0.000 0.326 219 C C 0.599 175.606 174.990 0.027 0.000 1.272 219 C CA -0.010 58.998 59.018 -0.016 0.000 1.650 219 C CB 0.460 28.150 27.740 -0.084 0.000 2.257 219 C HN 0.945 nan 8.230 nan 0.000 0.505 220 G N 4.625 113.382 108.800 -0.071 0.000 2.372 220 G HA2 0.621 4.554 3.960 -0.044 0.000 0.323 220 G HA3 0.621 4.554 3.960 -0.044 0.000 0.323 220 G C -1.645 173.111 174.900 -0.241 0.000 1.152 220 G CA -0.116 45.041 45.100 0.096 0.000 0.906 220 G HN 0.749 nan 8.290 nan 0.000 0.460 221 Y N 0.932 121.150 120.300 -0.137 0.000 2.393 221 Y HA 0.478 5.002 4.550 -0.044 0.000 0.341 221 Y C 1.175 176.597 175.900 -0.798 0.000 0.988 221 Y CA -0.376 57.518 58.100 -0.344 0.000 1.078 221 Y CB 2.471 40.823 38.460 -0.180 0.000 1.203 221 Y HN 0.616 nan 8.280 nan 0.000 0.453 222 A N 1.277 123.619 122.820 -0.797 0.000 2.014 222 A HA 0.027 4.320 4.320 -0.044 0.000 0.218 222 A C 0.619 178.017 177.584 -0.310 0.000 1.163 222 A CA 1.278 52.789 52.037 -0.877 0.000 0.652 222 A CB -0.693 18.073 19.000 -0.390 0.000 0.808 222 A HN 0.782 nan 8.150 nan 0.000 0.449 223 C N -3.168 116.024 119.300 -0.179 0.000 3.171 223 C HA 0.779 5.213 4.460 -0.044 0.000 0.308 223 C C 0.126 175.060 174.990 -0.093 0.000 1.334 223 C CA -1.619 57.333 59.018 -0.110 0.000 1.473 223 C CB 0.350 28.022 27.740 -0.114 0.000 1.866 223 C HN 0.356 nan 8.230 nan 0.000 0.465 224 L N 1.625 122.793 121.223 -0.092 0.000 2.482 224 L HA 0.378 4.692 4.340 -0.044 0.000 0.242 224 L C 0.838 177.635 176.870 -0.122 0.000 1.210 224 L CA -0.343 54.430 54.840 -0.111 0.000 0.819 224 L CB 0.211 42.217 42.059 -0.088 0.000 1.203 224 L HN 0.760 nan 8.230 nan 0.000 0.495 225 K N 0.666 120.985 120.400 -0.133 0.000 2.416 225 K HA 0.095 4.389 4.320 -0.044 0.000 0.283 225 K C 0.664 177.208 176.600 -0.092 0.000 1.037 225 K CA 0.964 57.178 56.287 -0.121 0.000 0.995 225 K CB 0.322 32.748 32.500 -0.124 0.000 0.938 225 K HN 0.776 nan 8.250 nan 0.000 0.475 226 G N 2.974 111.725 108.800 -0.082 0.000 2.363 226 G HA2 -0.334 3.600 3.960 -0.044 0.000 0.238 226 G HA3 -0.334 3.600 3.960 -0.044 0.000 0.238 226 G C 0.343 175.197 174.900 -0.077 0.000 1.062 226 G CA 0.671 45.729 45.100 -0.071 0.000 0.629 226 G HN 0.925 nan 8.290 nan 0.000 0.514 227 T N -0.591 113.911 114.554 -0.087 0.000 2.816 227 T HA 0.807 5.131 4.350 -0.044 0.000 0.282 227 T C 0.450 175.084 174.700 -0.111 0.000 0.993 227 T CA 0.683 62.721 62.100 -0.102 0.000 0.994 227 T CB 1.935 70.741 68.868 -0.103 0.000 1.025 227 T HN 1.798 nan 8.240 nan 0.000 0.529 228 A N 0.277 123.012 122.820 -0.141 0.000 2.288 228 A HA 0.889 5.182 4.320 -0.044 0.000 0.328 228 A C 0.405 177.878 177.584 -0.185 0.000 1.123 228 A CA -0.657 51.292 52.037 -0.146 0.000 0.861 228 A CB 0.678 19.585 19.000 -0.154 0.000 1.272 228 A HN 1.375 nan 8.150 nan 0.000 0.490 229 A N -0.249 122.470 122.820 -0.169 0.000 2.274 229 A HA 0.773 5.066 4.320 -0.044 0.000 0.297 229 A C -0.399 177.003 177.584 -0.304 0.000 1.191 229 A CA -0.335 51.577 52.037 -0.210 0.000 0.889 229 A CB 0.346 19.271 19.000 -0.125 0.000 1.294 229 A HN 0.774 nan 8.150 nan 0.000 0.506 230 M N 0.486 119.831 119.600 -0.426 0.000 2.067 230 M HA 0.373 4.827 4.480 -0.044 0.000 0.286 230 M C -0.505 175.639 176.300 -0.259 0.000 0.922 230 M CA 0.122 55.103 55.300 -0.531 0.000 0.937 230 M CB 1.447 33.197 32.600 -1.417 0.000 1.550 230 M HN 0.689 nan 8.290 nan 0.000 0.433 231 R N 1.844 122.312 120.500 -0.054 0.000 2.604 231 R HA 0.645 4.958 4.340 -0.044 0.000 0.287 231 R C -0.474 175.887 176.300 0.102 0.000 0.970 231 R CA -0.912 55.213 56.100 0.043 0.000 0.946 231 R CB 1.575 31.898 30.300 0.039 0.000 1.127 231 R HN 0.543 nan 8.270 nan 0.000 0.473 232 N N 0.467 119.246 118.700 0.132 0.000 2.371 232 N HA 0.028 4.742 4.740 -0.044 0.000 0.291 232 N C 0.405 175.972 175.510 0.095 0.000 1.053 232 N CA -0.168 52.965 53.050 0.139 0.000 0.870 232 N CB 1.911 40.523 38.487 0.209 0.000 1.503 232 N HN 0.660 nan 8.380 nan 0.000 0.485 233 T N 0.950 115.544 114.554 0.067 0.000 2.848 233 T HA -0.137 4.187 4.350 -0.044 0.000 0.269 233 T C 1.093 175.823 174.700 0.049 0.000 1.081 233 T CA 1.276 63.404 62.100 0.047 0.000 1.125 233 T CB 0.139 69.025 68.868 0.029 0.000 0.848 233 T HN 0.548 nan 8.240 nan 0.000 0.503 234 K N -0.565 119.873 120.400 0.063 0.000 2.387 234 K HA 0.272 4.566 4.320 -0.044 0.000 0.197 234 K C 2.320 178.958 176.600 0.062 0.000 1.127 234 K CA -0.262 56.059 56.287 0.056 0.000 0.950 234 K CB 0.444 32.977 32.500 0.054 0.000 1.017 234 K HN 0.044 nan 8.250 nan 0.000 0.519 235 R N 0.366 120.917 120.500 0.085 0.000 2.279 235 R HA 0.216 4.530 4.340 -0.044 0.000 0.195 235 R C 0.929 177.291 176.300 0.102 0.000 0.905 235 R CA 0.796 56.949 56.100 0.088 0.000 1.044 235 R CB 0.777 31.137 30.300 0.101 0.000 1.056 235 R HN 0.329 nan 8.270 nan 0.000 0.535 236 G N 0.421 109.290 108.800 0.115 0.000 2.512 236 G HA2 -0.258 3.675 3.960 -0.044 0.000 0.210 236 G HA3 -0.258 3.675 3.960 -0.044 0.000 0.210 236 G C -0.670 174.329 174.900 0.166 0.000 1.295 236 G CA -0.124 45.043 45.100 0.112 0.000 0.934 236 G HN 0.229 nan 8.290 nan 0.000 0.554 237 S N -0.515 115.275 115.700 0.151 0.000 2.562 237 S HA 0.500 4.943 4.470 -0.044 0.000 0.275 237 S C 1.310 176.101 174.600 0.318 0.000 1.281 237 S CA 0.520 58.826 58.200 0.177 0.000 1.045 237 S CB 0.268 63.536 63.200 0.115 0.000 0.962 237 S HN 0.634 nan 8.310 nan 0.000 0.503 238 W N 3.249 124.607 121.300 0.096 0.000 2.338 238 W HA -0.114 4.519 4.660 -0.045 0.000 0.304 238 W C 1.950 178.534 176.519 0.109 0.000 1.212 238 W CA 0.701 58.102 57.345 0.092 0.000 1.264 238 W CB -1.617 27.902 29.460 0.099 0.000 1.142 238 W HN 0.953 nan 8.180 nan 0.000 0.512 239 Y N 0.996 121.440 120.300 0.241 0.000 2.081 239 Y HA -0.283 4.241 4.550 -0.044 0.000 0.280 239 Y C 2.361 178.307 175.900 0.077 0.000 1.163 239 Y CA 1.901 60.081 58.100 0.132 0.000 1.135 239 Y CB -0.837 37.668 38.460 0.074 0.000 0.970 239 Y HN -0.235 nan 8.280 nan 0.000 0.498 240 I N 0.390 120.999 120.570 0.064 0.000 2.208 240 I HA -0.283 3.860 4.170 -0.044 0.000 0.245 240 I C 2.264 178.338 176.117 -0.071 0.000 1.097 240 I CA 1.617 62.880 61.300 -0.062 0.000 1.363 240 I CB -1.457 36.554 38.000 0.017 0.000 1.051 240 I HN 0.382 nan 8.210 nan 0.000 0.413 241 E N 1.164 121.376 120.200 0.020 0.000 2.012 241 E HA -0.215 4.109 4.350 -0.044 0.000 0.197 241 E C 2.360 178.945 176.600 -0.026 0.000 1.007 241 E CA 1.575 57.982 56.400 0.012 0.000 0.816 241 E CB -0.215 29.517 29.700 0.052 0.000 0.762 241 E HN 0.480 nan 8.360 nan 0.000 0.451 242 A N 1.182 123.993 122.820 -0.015 0.000 1.917 242 A HA -0.227 4.066 4.320 -0.044 0.000 0.219 242 A C 2.163 179.699 177.584 -0.079 0.000 1.182 242 A CA 1.337 53.357 52.037 -0.028 0.000 0.633 242 A CB -0.658 18.350 19.000 0.014 0.000 0.819 242 A HN 0.162 nan 8.150 nan 0.000 0.448 243 L N -0.459 120.631 121.223 -0.222 0.000 1.976 243 L HA -0.115 4.199 4.340 -0.044 0.000 0.209 243 L C 2.940 179.718 176.870 -0.153 0.000 1.071 243 L CA 2.263 56.920 54.840 -0.305 0.000 0.746 243 L CB -1.049 40.657 42.059 -0.588 0.000 0.890 243 L HN 0.386 nan 8.230 nan 0.000 0.432 244 A N -1.687 121.048 122.820 -0.143 0.000 1.978 244 A HA -0.247 4.046 4.320 -0.044 0.000 0.220 244 A C 2.227 179.822 177.584 0.018 0.000 1.170 244 A CA 1.648 53.648 52.037 -0.061 0.000 0.636 244 A CB -0.503 18.464 19.000 -0.054 0.000 0.810 244 A HN 0.573 nan 8.150 nan 0.000 0.448 245 Q N -0.268 119.539 119.800 0.012 0.000 1.941 245 Q HA -0.103 4.210 4.340 -0.044 0.000 0.201 245 Q C 2.331 178.365 176.000 0.056 0.000 0.982 245 Q CA 1.950 57.768 55.803 0.025 0.000 0.839 245 Q CB -0.623 28.119 28.738 0.006 0.000 0.904 245 Q HN 0.424 nan 8.270 nan 0.000 0.427 246 V N 0.933 120.890 119.914 0.071 0.000 2.380 246 V HA -0.264 3.829 4.120 -0.044 0.000 0.251 246 V C 2.250 178.398 176.094 0.091 0.000 1.063 246 V CA 1.745 64.088 62.300 0.073 0.000 1.055 246 V CB -0.758 31.109 31.823 0.074 0.000 0.657 246 V HN 0.202 nan 8.190 nan 0.000 0.455 247 F N 1.434 121.347 119.950 -0.063 0.000 2.084 247 F HA -0.183 4.319 4.527 -0.042 0.000 0.296 247 F C 2.882 178.664 175.800 -0.031 0.000 1.111 247 F CA 1.798 59.765 58.000 -0.055 0.000 1.224 247 F CB -0.937 38.021 39.000 -0.069 0.000 0.991 247 F HN 0.267 nan 8.300 nan 0.000 0.471 248 S N -0.606 115.194 115.700 0.166 0.000 2.368 248 S HA -0.236 4.207 4.470 -0.044 0.000 0.225 248 S C 1.967 176.596 174.600 0.047 0.000 1.030 248 S CA 1.526 59.779 58.200 0.087 0.000 0.999 248 S CB -0.572 62.666 63.200 0.063 0.000 0.844 248 S HN 0.354 nan 8.310 nan 0.000 0.459 249 E N 1.169 121.391 120.200 0.037 0.000 2.072 249 E HA 0.067 4.391 4.350 -0.044 0.000 0.190 249 E C 1.935 178.536 176.600 0.001 0.000 0.982 249 E CA 0.930 57.340 56.400 0.017 0.000 0.803 249 E CB 0.088 29.797 29.700 0.014 0.000 0.755 249 E HN 0.358 nan 8.360 nan 0.000 0.453 250 R N -0.783 119.704 120.500 -0.023 0.000 2.437 250 R HA 0.361 4.675 4.340 -0.044 0.000 0.257 250 R C 1.557 177.811 176.300 -0.077 0.000 0.927 250 R CA 0.630 56.705 56.100 -0.043 0.000 1.078 250 R CB 0.206 30.475 30.300 -0.052 0.000 1.161 250 R HN 0.123 nan 8.270 nan 0.000 0.529 251 A N 1.240 123.997 122.820 -0.104 0.000 2.084 251 A HA -0.218 4.075 4.320 -0.044 0.000 0.221 251 A C 2.356 179.916 177.584 -0.041 0.000 1.161 251 A CA 1.767 53.722 52.037 -0.137 0.000 0.653 251 A CB -0.796 18.153 19.000 -0.085 0.000 0.802 251 A HN 0.559 nan 8.150 nan 0.000 0.457 252 C N -1.016 118.283 119.300 -0.002 0.000 2.457 252 C HA 0.070 4.503 4.460 -0.044 0.000 0.278 252 C C 1.574 176.585 174.990 0.034 0.000 1.309 252 C CA 1.050 60.088 59.018 0.033 0.000 1.735 252 C CB -1.094 26.667 27.740 0.034 0.000 1.992 252 C HN 0.771 nan 8.230 nan 0.000 0.493 253 D N -1.517 118.902 120.400 0.030 0.000 2.539 253 D HA 0.319 4.933 4.640 -0.044 0.000 0.232 253 D C 0.006 176.381 176.300 0.125 0.000 1.256 253 D CA -0.136 53.888 54.000 0.040 0.000 0.810 253 D CB -0.190 40.624 40.800 0.023 0.000 1.090 253 D HN 0.526 nan 8.370 nan 0.000 0.519 254 M N 1.977 121.657 119.600 0.133 0.000 2.326 254 M HA 0.306 4.759 4.480 -0.044 0.000 0.306 254 M C -1.293 175.062 176.300 0.091 0.000 1.054 254 M CA -0.838 54.558 55.300 0.159 0.000 0.922 254 M CB 1.719 34.321 32.600 0.002 0.000 1.632 254 M HN 0.101 nan 8.290 nan 0.000 0.436 255 H N 3.566 122.515 119.070 -0.200 0.000 2.582 255 H HA 0.241 4.771 4.556 -0.044 0.000 0.345 255 H C 0.774 175.855 175.328 -0.412 0.000 1.104 255 H CA -0.686 55.041 56.048 -0.534 0.000 1.390 255 H CB 0.307 29.440 29.762 -1.047 0.000 1.461 255 H HN 0.593 nan 8.280 nan 0.000 0.551 256 V N 2.827 122.449 119.914 -0.487 0.000 2.311 256 V HA -0.419 3.674 4.120 -0.044 0.000 0.259 256 V C 2.742 178.511 176.094 -0.541 0.000 1.086 256 V CA 3.089 65.106 62.300 -0.473 0.000 1.078 256 V CB -1.438 30.234 31.823 -0.253 0.000 0.668 256 V HN 0.947 nan 8.190 nan 0.000 0.452 257 A N -0.974 121.441 122.820 -0.675 0.000 1.933 257 A HA -0.240 4.054 4.320 -0.044 0.000 0.218 257 A C 2.062 179.228 177.584 -0.696 0.000 1.175 257 A CA 1.990 53.599 52.037 -0.712 0.000 0.628 257 A CB -0.474 18.235 19.000 -0.485 0.000 0.814 257 A HN 0.565 nan 8.150 nan 0.000 0.444 258 D N -0.902 118.955 120.400 -0.904 0.000 2.249 258 D HA 0.023 4.636 4.640 -0.044 0.000 0.205 258 D C 2.042 178.174 176.300 -0.279 0.000 0.962 258 D CA 0.718 54.445 54.000 -0.454 0.000 0.860 258 D CB -0.144 40.479 40.800 -0.295 0.000 0.955 258 D HN 0.450 nan 8.370 nan 0.000 0.505 259 M N 0.017 119.402 119.600 -0.359 0.000 2.175 259 M HA -0.070 4.383 4.480 -0.044 0.000 0.264 259 M C 2.180 178.410 176.300 -0.116 0.000 1.063 259 M CA 0.868 56.016 55.300 -0.252 0.000 1.119 259 M CB -0.121 32.197 32.600 -0.471 0.000 1.377 259 M HN -0.000 nan 8.290 nan 0.000 0.415 260 L N -0.475 120.654 121.223 -0.157 0.000 2.131 260 L HA -0.160 4.153 4.340 -0.044 0.000 0.210 260 L C 2.365 179.288 176.870 0.088 0.000 1.092 260 L CA 0.691 55.513 54.840 -0.029 0.000 0.759 260 L CB -0.662 41.237 42.059 -0.267 0.000 0.903 260 L HN 0.136 nan 8.230 nan 0.000 0.435 261 V N -0.586 119.356 119.914 0.047 0.000 2.515 261 V HA -0.226 3.867 4.120 -0.044 0.000 0.250 261 V C 2.608 178.752 176.094 0.084 0.000 1.058 261 V CA 1.397 63.775 62.300 0.129 0.000 1.064 261 V CB -0.494 31.384 31.823 0.091 0.000 0.675 261 V HN 0.350 nan 8.190 nan 0.000 0.461 262 K N 0.164 120.587 120.400 0.038 0.000 2.001 262 K HA -0.071 4.222 4.320 -0.044 0.000 0.208 262 K C 2.187 178.825 176.600 0.063 0.000 1.048 262 K CA 1.143 57.451 56.287 0.035 0.000 0.932 262 K CB -0.685 31.818 32.500 0.005 0.000 0.715 262 K HN 0.352 nan 8.250 nan 0.000 0.437 263 V N 2.405 122.366 119.914 0.078 0.000 2.380 263 V HA -0.306 3.787 4.120 -0.044 0.000 0.251 263 V C 1.960 178.144 176.094 0.151 0.000 1.063 263 V CA 1.915 64.276 62.300 0.101 0.000 1.055 263 V CB -0.628 31.252 31.823 0.094 0.000 0.657 263 V HN 0.332 nan 8.190 nan 0.000 0.455 264 N N 0.443 119.246 118.700 0.171 0.000 2.043 264 N HA -0.143 4.570 4.740 -0.044 0.000 0.193 264 N C 1.904 177.487 175.510 0.122 0.000 1.037 264 N CA 1.809 54.962 53.050 0.171 0.000 0.851 264 N CB -0.734 37.852 38.487 0.166 0.000 1.027 264 N HN 0.469 nan 8.380 nan 0.000 0.422 265 A N 1.010 123.886 122.820 0.092 0.000 1.892 265 A HA -0.142 4.152 4.320 -0.044 0.000 0.218 265 A C 2.314 179.932 177.584 0.056 0.000 1.188 265 A CA 1.220 53.295 52.037 0.064 0.000 0.631 265 A CB -0.885 18.144 19.000 0.048 0.000 0.822 265 A HN 0.252 nan 8.150 nan 0.000 0.447 266 L N -0.500 120.757 121.223 0.057 0.000 1.976 266 L HA -0.175 4.138 4.340 -0.044 0.000 0.209 266 L C 2.485 179.387 176.870 0.054 0.000 1.071 266 L CA 1.037 55.899 54.840 0.036 0.000 0.746 266 L CB -0.604 41.472 42.059 0.028 0.000 0.890 266 L HN 0.309 nan 8.230 nan 0.000 0.432 267 I N 0.411 121.055 120.570 0.122 0.000 2.315 267 I HA -0.323 3.820 4.170 -0.044 0.000 0.251 267 I C 2.553 178.779 176.117 0.182 0.000 1.125 267 I CA 1.527 62.952 61.300 0.207 0.000 1.392 267 I CB -1.056 37.117 38.000 0.289 0.000 1.065 267 I HN 0.400 nan 8.210 nan 0.000 0.424 268 K N 0.918 121.393 120.400 0.125 0.000 2.057 268 K HA -0.201 4.093 4.320 -0.044 0.000 0.206 268 K C 1.484 178.127 176.600 0.072 0.000 1.050 268 K CA 1.703 58.050 56.287 0.099 0.000 0.935 268 K CB 0.076 32.620 32.500 0.072 0.000 0.715 268 K HN 0.203 nan 8.250 nan 0.000 0.439 269 D N 0.346 120.769 120.400 0.038 0.000 2.194 269 D HA -0.079 4.534 4.640 -0.044 0.000 0.204 269 D C 0.663 176.942 176.300 -0.034 0.000 0.964 269 D CA 0.502 54.504 54.000 0.003 0.000 0.846 269 D CB -0.129 40.663 40.800 -0.014 0.000 0.962 269 D HN 0.149 nan 8.370 nan 0.000 0.490 270 R N 1.283 121.736 120.500 -0.079 0.000 2.585 270 R HA 0.062 4.375 4.340 -0.044 0.000 0.275 270 R C 0.052 176.258 176.300 -0.156 0.000 1.018 270 R CA 0.414 56.358 56.100 -0.260 0.000 1.072 270 R CB 0.492 30.444 30.300 -0.580 0.000 0.953 270 R HN -0.041 nan 8.270 nan 0.000 0.419 271 E N 1.619 121.712 120.200 -0.178 0.000 2.256 271 E HA 0.335 4.658 4.350 -0.044 0.000 0.267 271 E C -0.822 175.829 176.600 0.086 0.000 0.892 271 E CA -1.046 55.369 56.400 0.026 0.000 0.775 271 E CB 1.682 31.380 29.700 -0.003 0.000 1.207 271 E HN 0.814 nan 8.360 nan 0.000 0.420 272 G N 1.773 110.780 108.800 0.346 0.000 2.380 272 G HA2 0.153 4.086 3.960 -0.044 0.000 0.262 272 G HA3 0.153 4.086 3.960 -0.044 0.000 0.262 272 G C -1.369 173.686 174.900 0.258 0.000 1.243 272 G CA 0.083 45.468 45.100 0.476 0.000 0.865 272 G HN 0.409 nan 8.290 nan 0.000 0.513 273 Y N 2.078 122.488 120.300 0.184 0.000 2.447 273 Y HA 0.542 5.065 4.550 -0.044 0.000 0.325 273 Y C -0.068 176.009 175.900 0.296 0.000 0.976 273 Y CA -1.071 57.136 58.100 0.180 0.000 1.280 273 Y CB 1.314 39.837 38.460 0.104 0.000 1.104 273 Y HN 0.746 nan 8.280 nan 0.000 0.486 274 A N 8.466 131.353 122.820 0.110 0.000 2.893 274 A HA 0.383 4.677 4.320 -0.044 0.000 0.298 274 A C -3.084 174.445 177.584 -0.091 0.000 1.227 274 A CA -1.174 50.845 52.037 -0.031 0.000 0.845 274 A CB 0.267 19.321 19.000 0.091 0.000 1.430 274 A HN 0.448 nan 8.150 nan 0.000 0.493 275 P HA 0.240 nan 4.420 nan 0.000 0.270 275 P C 1.175 178.258 177.300 -0.362 0.000 1.227 275 P CA 1.940 64.574 63.100 -0.776 0.000 0.788 275 P CB 0.721 32.010 31.700 -0.684 0.000 0.926 276 G N -0.406 108.208 108.800 -0.309 0.000 2.245 276 G HA2 -0.245 3.689 3.960 -0.044 0.000 0.264 276 G HA3 -0.245 3.689 3.960 -0.044 0.000 0.264 276 G C 0.451 175.298 174.900 -0.088 0.000 0.985 276 G CA 0.961 45.967 45.100 -0.156 0.000 0.625 276 G HN 0.952 nan 8.290 nan 0.000 0.536 277 T N -3.311 111.207 114.554 -0.061 0.000 2.819 277 T HA 0.717 5.040 4.350 -0.044 0.000 0.271 277 T C 0.690 175.464 174.700 0.123 0.000 0.986 277 T CA 0.268 62.374 62.100 0.011 0.000 0.989 277 T CB 1.592 70.432 68.868 -0.045 0.000 1.396 277 T HN 0.050 nan 8.240 nan 0.000 0.597 278 E N -0.770 119.568 120.200 0.230 0.000 2.498 278 E HA 0.225 4.548 4.350 -0.044 0.000 0.203 278 E C 0.440 177.245 176.600 0.342 0.000 1.013 278 E CA -0.039 56.513 56.400 0.254 0.000 0.927 278 E CB 0.040 29.859 29.700 0.199 0.000 1.012 278 E HN 0.478 nan 8.360 nan 0.000 0.482 279 F N 0.099 120.085 119.950 0.060 0.000 2.664 279 F HA 0.085 4.585 4.527 -0.045 0.000 0.296 279 F C 1.119 176.987 175.800 0.113 0.000 1.125 279 F CA 0.026 58.062 58.000 0.061 0.000 1.444 279 F CB -0.348 38.678 39.000 0.045 0.000 1.114 279 F HN 0.022 nan 8.300 nan 0.000 0.576 280 H N 1.129 120.324 119.070 0.209 0.000 3.004 280 H HA 0.214 4.743 4.556 -0.044 0.000 0.316 280 H C 0.907 176.311 175.328 0.127 0.000 1.014 280 H CA 0.093 56.215 56.048 0.124 0.000 1.454 280 H CB 0.205 29.991 29.762 0.039 0.000 1.472 280 H HN 0.135 nan 8.280 nan 0.000 0.571 281 R N 1.871 122.239 120.500 -0.221 0.000 3.532 281 R HA -0.188 4.125 4.340 -0.044 0.000 0.284 281 R C -0.612 175.702 176.300 0.022 0.000 1.140 281 R CA 0.673 56.702 56.100 -0.118 0.000 0.768 281 R CB -2.094 28.132 30.300 -0.124 0.000 1.252 281 R HN 0.719 nan 8.270 nan 0.000 0.454 282 C N -1.417 117.933 119.300 0.083 0.000 2.354 282 C HA 0.833 5.267 4.460 -0.044 0.000 0.381 282 C C 0.233 175.301 174.990 0.130 0.000 1.240 282 C CA -1.151 57.904 59.018 0.060 0.000 2.089 282 C CB 1.913 29.643 27.740 -0.016 0.000 2.234 282 C HN 0.230 nan 8.230 nan 0.000 0.544 283 K N 0.391 120.832 120.400 0.069 0.000 2.346 283 K HA 0.747 5.040 4.320 -0.044 0.000 0.238 283 K C -1.053 175.572 176.600 0.042 0.000 1.039 283 K CA -0.221 56.139 56.287 0.123 0.000 0.861 283 K CB 1.704 34.250 32.500 0.077 0.000 1.278 283 K HN 0.985 nan 8.250 nan 0.000 0.460 284 E N 0.498 120.761 120.200 0.106 0.000 2.388 284 E HA 0.429 4.752 4.350 -0.044 0.000 0.280 284 E C -1.815 174.841 176.600 0.093 0.000 1.019 284 E CA -0.602 55.809 56.400 0.018 0.000 0.806 284 E CB 1.624 31.252 29.700 -0.120 0.000 1.246 284 E HN 0.302 nan 8.360 nan 0.000 0.443 285 M N 2.964 122.589 119.600 0.041 0.000 2.271 285 M HA 0.376 4.829 4.480 -0.044 0.000 0.285 285 M C -1.398 174.927 176.300 0.042 0.000 1.059 285 M CA -0.368 54.968 55.300 0.060 0.000 0.940 285 M CB 1.873 34.491 32.600 0.029 0.000 1.636 285 M HN 0.514 nan 8.290 nan 0.000 0.460 286 S N 2.932 118.690 115.700 0.096 0.000 2.669 286 S HA 0.863 5.306 4.470 -0.044 0.000 0.270 286 S C -0.335 174.316 174.600 0.085 0.000 1.225 286 S CA -0.525 57.725 58.200 0.084 0.000 0.991 286 S CB 1.597 64.945 63.200 0.247 0.000 0.987 286 S HN 0.841 nan 8.310 nan 0.000 0.552 287 E N -0.664 119.599 120.200 0.104 0.000 2.447 287 E HA 0.543 4.866 4.350 -0.044 0.000 0.279 287 E C -2.171 174.579 176.600 0.250 0.000 1.053 287 E CA -0.921 55.531 56.400 0.086 0.000 0.840 287 E CB 1.766 31.449 29.700 -0.029 0.000 1.409 287 E HN 0.848 nan 8.360 nan 0.000 0.461 288 Y N -1.429 118.958 120.300 0.145 0.000 2.565 288 Y HA 0.678 5.202 4.550 -0.043 0.000 0.330 288 Y C -1.714 174.267 175.900 0.135 0.000 1.150 288 Y CA -1.208 57.006 58.100 0.191 0.000 1.055 288 Y CB 0.666 39.207 38.460 0.136 0.000 1.337 288 Y HN 0.541 nan 8.280 nan 0.000 0.457 289 C N 2.201 121.697 119.300 0.326 0.000 2.561 289 C HA 0.906 5.340 4.460 -0.044 0.000 0.319 289 C C -0.292 174.865 174.990 0.280 0.000 1.198 289 C CA -0.478 58.644 59.018 0.172 0.000 1.665 289 C CB 1.461 29.284 27.740 0.138 0.000 2.258 289 C HN 0.879 nan 8.230 nan 0.000 0.493 290 S N 0.215 116.033 115.700 0.197 0.000 2.540 290 S HA 0.727 5.170 4.470 -0.044 0.000 0.275 290 S C 0.048 174.702 174.600 0.091 0.000 1.123 290 S CA -0.090 58.212 58.200 0.171 0.000 0.907 290 S CB 1.490 64.827 63.200 0.229 0.000 1.081 290 S HN 0.965 nan 8.310 nan 0.000 0.476 291 T N 1.903 116.496 114.554 0.065 0.000 3.337 291 T HA 0.377 4.701 4.350 -0.044 0.000 0.299 291 T C 0.296 175.013 174.700 0.029 0.000 0.998 291 T CA -0.338 61.787 62.100 0.041 0.000 0.948 291 T CB -0.587 68.302 68.868 0.035 0.000 1.170 291 T HN 0.496 nan 8.240 nan 0.000 0.508 292 L N 0.690 121.930 121.223 0.028 0.000 2.467 292 L HA 0.288 4.602 4.340 -0.044 0.000 0.270 292 L C 0.900 177.771 176.870 0.002 0.000 1.205 292 L CA -0.630 54.216 54.840 0.009 0.000 0.828 292 L CB 0.455 42.508 42.059 -0.009 0.000 1.101 292 L HN 0.392 nan 8.230 nan 0.000 0.479 293 C N 1.000 120.301 119.300 0.001 0.000 3.385 293 C HA 0.361 4.794 4.460 -0.044 0.000 0.288 293 C C 0.602 175.593 174.990 0.002 0.000 1.429 293 C CA -0.383 58.636 59.018 0.002 0.000 1.778 293 C CB -0.635 27.113 27.740 0.013 0.000 2.503 293 C HN 0.771 nan 8.230 nan 0.000 0.646 294 R N -0.633 119.863 120.500 -0.005 0.000 2.664 294 R HA 0.310 4.624 4.340 -0.044 0.000 0.266 294 R C -1.396 174.903 176.300 -0.002 0.000 1.046 294 R CA -0.723 55.395 56.100 0.030 0.000 0.885 294 R CB 0.652 30.999 30.300 0.078 0.000 1.254 294 R HN 0.297 nan 8.270 nan 0.000 0.465 295 H N 1.036 120.055 119.070 -0.084 0.000 3.038 295 H HA 0.054 4.586 4.556 -0.040 0.000 0.338 295 H C -0.262 174.926 175.328 -0.233 0.000 1.041 295 H CA 0.184 56.096 56.048 -0.226 0.000 1.394 295 H CB 0.408 29.859 29.762 -0.519 0.000 1.357 295 H HN 0.168 nan 8.280 nan 0.000 0.600 296 L N 4.529 125.649 121.223 -0.172 0.000 2.387 296 L HA 0.280 4.593 4.340 -0.044 0.000 0.259 296 L C -1.645 175.030 176.870 -0.324 0.000 1.050 296 L CA -0.522 54.207 54.840 -0.184 0.000 0.922 296 L CB -0.502 41.482 42.059 -0.125 0.000 1.280 296 L HN 0.434 nan 8.230 nan 0.000 0.449 297 Y N 4.022 124.141 120.300 -0.301 0.000 2.313 297 Y HA 0.314 4.845 4.550 -0.032 0.000 0.332 297 Y C 1.063 176.591 175.900 -0.620 0.000 1.071 297 Y CA -0.475 57.261 58.100 -0.606 0.000 1.169 297 Y CB 1.446 39.165 38.460 -1.235 0.000 1.192 297 Y HN 0.463 nan 8.280 nan 0.000 0.487 298 L N 3.409 124.484 121.223 -0.248 0.000 2.591 298 L HA 0.041 4.355 4.340 -0.044 0.000 0.228 298 L C -0.083 176.783 176.870 -0.006 0.000 1.133 298 L CA -0.056 54.721 54.840 -0.105 0.000 0.880 298 L CB -0.370 41.666 42.059 -0.040 0.000 1.033 298 L HN 0.632 nan 8.230 nan 0.000 0.450 299 F N 0.985 120.954 119.950 0.032 0.000 2.522 299 F HA -0.182 4.333 4.527 -0.020 0.000 0.174 299 F C -1.277 174.512 175.800 -0.018 0.000 1.063 299 F CA -0.962 57.008 58.000 -0.050 0.000 0.813 299 F CB -1.950 36.964 39.000 -0.142 0.000 0.657 299 F HN 0.190 nan 8.300 nan 0.000 0.835 300 P HA 0.157 nan 4.420 nan 0.000 0.262 300 P C 1.078 178.456 177.300 0.131 0.000 1.182 300 P CA 1.383 64.554 63.100 0.119 0.000 0.761 300 P CB 0.991 32.741 31.700 0.084 0.000 0.795 301 G N 3.614 112.486 108.800 0.121 0.000 2.846 301 G HA2 -0.351 3.582 3.960 -0.044 0.000 0.317 301 G HA3 -0.351 3.582 3.960 -0.044 0.000 0.317 301 G C -0.039 174.977 174.900 0.193 0.000 1.210 301 G CA 1.071 46.244 45.100 0.122 0.000 0.972 301 G HN 0.962 nan 8.290 nan 0.000 0.567 302 H N 0.744 119.828 119.070 0.022 0.000 3.359 302 H HA -0.037 4.492 4.556 -0.046 0.000 0.377 302 H C -1.734 173.585 175.328 -0.015 0.000 1.264 302 H CA 0.723 56.764 56.048 -0.012 0.000 1.271 302 H CB -1.945 27.799 29.762 -0.031 0.000 1.531 302 H HN 0.852 nan 8.280 nan 0.000 0.437 303 P HA -0.010 nan 4.420 nan 0.000 0.258 303 P C -1.697 175.532 177.300 -0.119 0.000 1.136 303 P CA -0.258 62.797 63.100 -0.074 0.000 0.761 303 P CB 0.146 31.807 31.700 -0.066 0.000 0.724 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 304 P CB 0.000 31.681 31.700 -0.032 0.000 0.726