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 3c1b_1_F DATA FIRST_RESID 216 DATA SEQUENCE KRHRXVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 216 K HA 0.000 nan 4.320 nan 0.000 0.191 216 K C 0.000 176.614 176.600 0.024 0.000 0.988 216 K CA 0.000 56.297 56.287 0.017 0.000 0.838 216 K CB 0.000 32.508 32.500 0.014 0.000 1.064 217 R N -0.346 120.179 120.500 0.042 0.000 1.795 217 R HA 0.106 4.446 4.340 -0.000 0.000 0.028 217 R C -0.700 175.677 176.300 0.128 0.000 0.822 217 R CA 0.690 56.822 56.100 0.053 0.000 3.500 217 R CB -0.285 30.029 30.300 0.023 0.000 0.762 217 R HN 0.806 nan 8.270 nan 0.000 0.576 218 H N 0.192 119.263 119.070 0.003 0.000 2.908 218 H HA 0.730 5.286 4.556 -0.000 0.000 0.350 218 H C -0.461 174.869 175.328 0.003 0.000 1.217 218 H CA -0.810 55.240 56.048 0.003 0.000 1.168 218 H CB 2.180 31.944 29.762 0.003 0.000 1.891 218 H HN -0.002 nan 8.280 nan 0.000 0.566 222 L N 6.191 127.406 121.223 -0.013 0.000 2.275 222 L HA 0.809 5.149 4.340 -0.000 0.000 0.288 222 L C 0.245 177.111 176.870 -0.006 0.000 1.046 222 L CA -0.379 54.456 54.840 -0.009 0.000 0.805 222 L CB 1.262 43.319 42.059 -0.004 0.000 1.193 222 L HN 0.745 nan 8.230 nan 0.000 0.426 223 R N 1.045 121.541 120.500 -0.006 0.000 2.668 223 R HA 0.389 4.729 4.340 -0.000 0.000 0.272 223 R C -0.816 175.484 176.300 -0.001 0.000 1.019 223 R CA -0.929 55.169 56.100 -0.003 0.000 0.894 223 R CB 1.385 31.683 30.300 -0.005 0.000 1.228 223 R HN 0.475 nan 8.270 nan 0.000 0.460 224 D N 0.455 120.856 120.400 0.002 0.000 2.983 224 D HA -0.166 4.474 4.640 -0.000 0.000 0.225 224 D C 0.024 176.327 176.300 0.005 0.000 1.174 224 D CA 1.176 55.179 54.000 0.004 0.000 0.831 224 D CB -0.594 40.207 40.800 0.002 0.000 1.104 224 D HN 0.729 nan 8.370 nan 0.000 0.421 225 N N -0.169 118.534 118.700 0.006 0.000 2.520 225 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 225 N C 1.835 177.352 175.510 0.011 0.000 1.068 225 N CA 0.584 53.638 53.050 0.007 0.000 0.911 225 N CB -0.006 38.486 38.487 0.007 0.000 0.961 225 N HN 0.458 nan 8.380 nan 0.000 0.446 226 I N 1.642 122.220 120.570 0.014 0.000 2.567 226 I HA -0.178 3.992 4.170 -0.000 0.000 0.257 226 I C 1.703 177.830 176.117 0.018 0.000 1.184 226 I CA 1.188 62.500 61.300 0.019 0.000 1.451 226 I CB -0.063 37.951 38.000 0.023 0.000 1.089 226 I HN -0.039 nan 8.210 nan 0.000 0.441 227 Q N 0.085 119.892 119.800 0.011 0.000 2.482 227 Q HA 0.117 4.457 4.340 -0.000 0.000 0.209 227 Q C 2.042 178.043 176.000 0.001 0.000 0.961 227 Q CA 0.883 56.690 55.803 0.007 0.000 0.945 227 Q CB -0.375 28.364 28.738 0.002 0.000 1.012 227 Q HN 0.610 nan 8.270 nan 0.000 0.515 228 G N 0.167 108.969 108.800 0.004 0.000 2.572 228 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.216 228 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.216 228 G C 0.720 175.622 174.900 0.003 0.000 1.133 228 G CA -0.119 44.982 45.100 0.002 0.000 0.791 228 G HN 0.173 nan 8.290 nan 0.000 0.538 229 I N 3.520 124.095 120.570 0.009 0.000 2.243 229 I HA 0.148 4.318 4.170 -0.000 0.000 0.297 229 I C 1.155 177.276 176.117 0.008 0.000 1.161 229 I CA -0.743 60.565 61.300 0.014 0.000 1.298 229 I CB -0.956 37.059 38.000 0.025 0.000 1.475 229 I HN -0.007 nan 8.210 nan 0.000 0.561 230 T N 1.378 115.926 114.554 -0.011 0.000 2.766 230 T HA 0.132 4.482 4.350 -0.000 0.000 0.295 230 T C 1.328 175.985 174.700 -0.073 0.000 1.024 230 T CA -0.418 61.656 62.100 -0.043 0.000 1.018 230 T CB 1.668 70.505 68.868 -0.051 0.000 1.002 230 T HN 0.606 nan 8.240 nan 0.000 0.532 231 K N 0.987 121.274 120.400 -0.189 0.000 2.044 231 K HA -0.083 4.237 4.320 -0.000 0.000 0.210 231 K C -0.827 175.645 176.600 -0.214 0.000 1.049 231 K CA 1.500 57.532 56.287 -0.425 0.000 0.927 231 K CB -1.274 30.828 32.500 -0.664 0.000 0.713 231 K HN 0.445 nan 8.250 nan 0.000 0.443 232 P HA -0.128 nan 4.420 nan 0.000 0.215 232 P C 0.921 178.213 177.300 -0.012 0.000 1.153 232 P CA 1.896 64.961 63.100 -0.058 0.000 0.853 232 P CB -0.058 31.612 31.700 -0.051 0.000 0.788 233 A N -0.566 122.248 122.820 -0.011 0.000 1.877 233 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 233 A C 2.184 179.789 177.584 0.035 0.000 1.186 233 A CA 1.574 53.617 52.037 0.010 0.000 0.620 233 A CB -1.684 17.319 19.000 0.006 0.000 0.822 233 A HN 0.118 nan 8.150 nan 0.000 0.443 234 I N -0.431 120.179 120.570 0.067 0.000 2.361 234 I HA -0.254 3.915 4.170 -0.000 0.000 0.251 234 I C 2.605 178.804 176.117 0.136 0.000 1.133 234 I CA 0.963 62.336 61.300 0.122 0.000 1.413 234 I CB -0.310 37.839 38.000 0.248 0.000 1.073 234 I HN 0.274 nan 8.210 nan 0.000 0.424 235 R N 1.029 121.621 120.500 0.154 0.000 2.066 235 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 235 R C 2.286 178.625 176.300 0.064 0.000 1.131 235 R CA 1.146 57.326 56.100 0.135 0.000 0.955 235 R CB -0.831 29.534 30.300 0.108 0.000 0.851 235 R HN 0.419 nan 8.270 nan 0.000 0.432 236 R N 0.830 121.356 120.500 0.042 0.000 2.091 236 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 236 R C 2.544 178.854 176.300 0.017 0.000 1.136 236 R CA 1.246 57.360 56.100 0.023 0.000 0.959 236 R CB -0.528 29.781 30.300 0.015 0.000 0.856 236 R HN 0.185 nan 8.270 nan 0.000 0.437 237 L N 0.082 121.316 121.223 0.018 0.000 2.083 237 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 237 L C 2.691 179.560 176.870 -0.001 0.000 1.083 237 L CA 1.192 56.034 54.840 0.003 0.000 0.752 237 L CB -0.531 41.526 42.059 -0.003 0.000 0.899 237 L HN 0.243 nan 8.230 nan 0.000 0.433 238 A N -0.317 122.509 122.820 0.010 0.000 1.930 238 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 238 A C 2.383 179.968 177.584 0.001 0.000 1.175 238 A CA 1.120 53.157 52.037 0.000 0.000 0.627 238 A CB -0.331 18.672 19.000 0.005 0.000 0.815 238 A HN 0.236 nan 8.150 nan 0.000 0.443 239 R N -0.517 119.988 120.500 0.009 0.000 2.073 239 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 239 R C 2.318 178.618 176.300 0.001 0.000 1.134 239 R CA 1.609 57.713 56.100 0.007 0.000 0.952 239 R CB -0.718 29.589 30.300 0.011 0.000 0.850 239 R HN 0.652 nan 8.270 nan 0.000 0.433 240 R N 0.329 120.829 120.500 -0.001 0.000 2.127 240 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 240 R C 1.923 178.217 176.300 -0.009 0.000 1.134 240 R CA 1.642 57.739 56.100 -0.004 0.000 0.975 240 R CB -0.441 29.855 30.300 -0.005 0.000 0.865 240 R HN 0.305 nan 8.270 nan 0.000 0.447 241 G N -1.449 107.344 108.800 -0.012 0.000 2.920 241 G HA2 0.130 4.090 3.960 -0.000 0.000 0.208 241 G HA3 0.130 4.090 3.960 -0.000 0.000 0.208 241 G C 0.810 175.702 174.900 -0.014 0.000 1.159 241 G CA 0.358 45.448 45.100 -0.017 0.000 0.784 241 G HN 0.554 nan 8.290 nan 0.000 0.535 242 G N -1.255 107.539 108.800 -0.009 0.000 2.157 242 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 242 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 242 G C 0.235 175.131 174.900 -0.008 0.000 0.979 242 G CA 0.081 45.176 45.100 -0.008 0.000 0.650 242 G HN 0.659 nan 8.290 nan 0.000 0.529 243 V N 0.827 120.736 119.914 -0.009 0.000 2.530 243 V HA 0.394 4.514 4.120 -0.000 0.000 0.282 243 V C 1.520 177.612 176.094 -0.004 0.000 1.048 243 V CA 0.984 63.278 62.300 -0.010 0.000 0.997 243 V CB 1.623 33.437 31.823 -0.016 0.000 0.987 243 V HN 0.400 nan 8.190 nan 0.000 0.477 244 K N 3.793 124.190 120.400 -0.004 0.000 2.276 244 K HA 0.233 4.553 4.320 -0.000 0.000 0.198 244 K C 0.915 177.517 176.600 0.003 0.000 1.052 244 K CA 0.192 56.479 56.287 0.001 0.000 0.984 244 K CB 0.456 32.955 32.500 -0.001 0.000 0.836 244 K HN 0.603 nan 8.250 nan 0.000 0.490 245 R N 0.634 121.132 120.500 -0.003 0.000 2.673 245 R HA 0.457 4.797 4.340 -0.000 0.000 0.281 245 R C -1.560 174.730 176.300 -0.017 0.000 0.991 245 R CA -0.524 55.575 56.100 -0.002 0.000 0.896 245 R CB 1.447 31.745 30.300 -0.003 0.000 1.201 245 R HN 0.028 nan 8.270 nan 0.000 0.457 246 I N 2.287 122.848 120.570 -0.015 0.000 2.447 246 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 246 I C 0.019 176.087 176.117 -0.081 0.000 1.023 246 I CA -0.821 60.439 61.300 -0.067 0.000 1.083 246 I CB 2.054 40.011 38.000 -0.073 0.000 1.245 246 I HN 0.563 nan 8.210 nan 0.000 0.434 247 S N 3.821 119.451 115.700 -0.118 0.000 2.562 247 S HA 0.152 4.622 4.470 -0.000 0.000 0.281 247 S C 1.469 175.983 174.600 -0.143 0.000 1.333 247 S CA 0.245 58.388 58.200 -0.095 0.000 1.052 247 S CB 1.296 64.443 63.200 -0.087 0.000 0.884 247 S HN 0.862 nan 8.310 nan 0.000 0.506 248 G N 3.241 112.024 108.800 -0.029 0.000 2.479 248 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.220 248 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.220 248 G C 1.093 176.000 174.900 0.011 0.000 1.115 248 G CA 0.677 45.815 45.100 0.062 0.000 0.757 248 G HN 0.739 nan 8.290 nan 0.000 0.560 249 L N 0.445 121.631 121.223 -0.061 0.000 2.492 249 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 249 L C 2.399 179.192 176.870 -0.128 0.000 1.132 249 L CA -0.320 54.488 54.840 -0.052 0.000 0.850 249 L CB -0.147 41.889 42.059 -0.038 0.000 0.966 249 L HN 0.069 nan 8.230 nan 0.000 0.454 250 I N -0.271 120.121 120.570 -0.297 0.000 2.208 250 I HA -0.303 3.866 4.170 -0.000 0.000 0.245 250 I C 2.461 178.384 176.117 -0.323 0.000 1.097 250 I CA 1.905 62.989 61.300 -0.359 0.000 1.363 250 I CB -0.949 36.751 38.000 -0.500 0.000 1.051 250 I HN 0.259 nan 8.210 nan 0.000 0.413 251 Y N 1.059 121.356 120.300 -0.005 0.000 2.128 251 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 251 Y C 2.683 178.582 175.900 -0.003 0.000 1.154 251 Y CA 1.124 59.221 58.100 -0.004 0.000 1.149 251 Y CB -0.482 37.976 38.460 -0.004 0.000 0.976 251 Y HN 0.136 nan 8.280 nan 0.000 0.505 252 E N 0.261 120.537 120.200 0.126 0.000 2.106 252 E HA -0.188 4.161 4.350 -0.000 0.000 0.192 252 E C 2.048 178.668 176.600 0.034 0.000 0.984 252 E CA 1.053 57.497 56.400 0.073 0.000 0.806 252 E CB -0.177 29.557 29.700 0.057 0.000 0.750 252 E HN 0.457 nan 8.360 nan 0.000 0.458 253 E N 0.296 120.498 120.200 0.003 0.000 2.110 253 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 253 E C 1.870 178.467 176.600 -0.004 0.000 0.988 253 E CA 1.714 58.108 56.400 -0.010 0.000 0.804 253 E CB -0.176 29.502 29.700 -0.037 0.000 0.745 253 E HN 0.087 nan 8.360 nan 0.000 0.458 254 T N 0.224 114.774 114.554 -0.005 0.000 2.821 254 T HA -0.067 4.282 4.350 -0.000 0.000 0.267 254 T C 1.778 176.492 174.700 0.023 0.000 1.046 254 T CA 1.217 63.318 62.100 0.003 0.000 1.139 254 T CB -0.177 68.695 68.868 0.007 0.000 0.871 254 T HN 0.176 nan 8.240 nan 0.000 0.454 255 R N 0.568 121.093 120.500 0.041 0.000 2.091 255 R HA -0.041 4.299 4.340 -0.000 0.000 0.238 255 R C 2.890 179.213 176.300 0.037 0.000 1.136 255 R CA 1.372 57.498 56.100 0.042 0.000 0.959 255 R CB -0.740 29.589 30.300 0.048 0.000 0.856 255 R HN 0.435 nan 8.270 nan 0.000 0.437 256 G N 0.402 109.221 108.800 0.032 0.000 2.418 256 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 256 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 256 G C 1.468 176.392 174.900 0.038 0.000 1.158 256 G CA 0.618 45.736 45.100 0.031 0.000 0.771 256 G HN 0.129 nan 8.290 nan 0.000 0.545 257 V N 0.646 120.580 119.914 0.033 0.000 2.358 257 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 257 V C 2.667 178.806 176.094 0.075 0.000 1.047 257 V CA 1.595 63.921 62.300 0.044 0.000 1.035 257 V CB -0.352 31.481 31.823 0.017 0.000 0.658 257 V HN 0.364 nan 8.190 nan 0.000 0.452 258 L N 0.613 121.870 121.223 0.056 0.000 2.046 258 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 258 L C 2.423 179.374 176.870 0.135 0.000 1.077 258 L CA 2.325 57.214 54.840 0.082 0.000 0.747 258 L CB -0.831 41.254 42.059 0.043 0.000 0.896 258 L HN 0.285 nan 8.230 nan 0.000 0.432 259 K N -1.046 119.406 120.400 0.087 0.000 2.032 259 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 259 K C 1.902 178.548 176.600 0.077 0.000 1.048 259 K CA 2.035 58.366 56.287 0.073 0.000 0.927 259 K CB -0.211 32.318 32.500 0.047 0.000 0.712 259 K HN 0.294 nan 8.250 nan 0.000 0.441 260 V N 0.964 120.927 119.914 0.082 0.000 2.343 260 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 260 V C 2.033 178.180 176.094 0.087 0.000 1.051 260 V CA 1.929 64.270 62.300 0.068 0.000 1.036 260 V CB -0.582 31.280 31.823 0.066 0.000 0.654 260 V HN 0.358 nan 8.190 nan 0.000 0.451 261 F N 0.187 120.137 119.950 0.000 0.000 2.095 261 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 261 F C 2.083 177.883 175.800 -0.001 0.000 1.104 261 F CA 1.800 59.800 58.000 -0.001 0.000 1.232 261 F CB -0.212 38.786 39.000 -0.002 0.000 0.987 261 F HN 0.015 nan 8.300 nan 0.000 0.475 262 L N -0.011 121.301 121.223 0.149 0.000 2.056 262 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 262 L C 2.389 179.228 176.870 -0.052 0.000 1.078 262 L CA 1.633 56.495 54.840 0.037 0.000 0.749 262 L CB -0.716 41.404 42.059 0.102 0.000 0.901 262 L HN 0.197 nan 8.230 nan 0.000 0.433 263 E N -0.055 120.130 120.200 -0.025 0.000 2.085 263 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 263 E C 1.903 178.458 176.600 -0.075 0.000 0.994 263 E CA 1.277 57.656 56.400 -0.036 0.000 0.801 263 E CB -0.137 29.553 29.700 -0.016 0.000 0.743 263 E HN 0.486 nan 8.360 nan 0.000 0.453 264 N N 0.448 119.079 118.700 -0.116 0.000 2.106 264 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 264 N C 2.009 177.414 175.510 -0.175 0.000 1.029 264 N CA 0.983 53.949 53.050 -0.141 0.000 0.848 264 N CB -0.362 38.029 38.487 -0.160 0.000 1.007 264 N HN 0.021 nan 8.380 nan 0.000 0.423 265 V N 1.717 121.463 119.914 -0.280 0.000 2.358 265 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 265 V C 2.290 178.319 176.094 -0.108 0.000 1.047 265 V CA 1.074 63.232 62.300 -0.236 0.000 1.035 265 V CB -0.403 31.203 31.823 -0.361 0.000 0.658 265 V HN 0.190 nan 8.190 nan 0.000 0.452 266 I N -0.151 120.365 120.570 -0.090 0.000 2.286 266 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 266 I C 2.745 178.845 176.117 -0.027 0.000 1.115 266 I CA 1.630 62.907 61.300 -0.039 0.000 1.392 266 I CB -0.435 37.549 38.000 -0.027 0.000 1.065 266 I HN 0.233 nan 8.210 nan 0.000 0.418 267 R N 1.085 121.559 120.500 -0.044 0.000 2.096 267 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 267 R C 1.819 178.092 176.300 -0.046 0.000 1.139 267 R CA 2.352 58.427 56.100 -0.041 0.000 0.952 267 R CB -0.205 30.064 30.300 -0.050 0.000 0.854 267 R HN 0.270 nan 8.270 nan 0.000 0.436 268 D N 0.010 120.382 120.400 -0.047 0.000 2.117 268 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 268 D C 1.764 178.088 176.300 0.040 0.000 0.982 268 D CA 1.485 55.453 54.000 -0.053 0.000 0.828 268 D CB -0.309 40.485 40.800 -0.009 0.000 0.967 268 D HN 0.401 nan 8.370 nan 0.000 0.464 269 A N 0.493 123.375 122.820 0.103 0.000 1.883 269 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 269 A C 2.470 180.142 177.584 0.146 0.000 1.186 269 A CA 1.418 53.565 52.037 0.183 0.000 0.624 269 A CB -0.873 18.175 19.000 0.080 0.000 0.822 269 A HN 0.154 nan 8.150 nan 0.000 0.444 270 V N -0.146 119.805 119.914 0.062 0.000 2.490 270 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 270 V C 2.686 178.802 176.094 0.037 0.000 1.061 270 V CA 2.360 64.688 62.300 0.047 0.000 1.064 270 V CB -1.169 30.664 31.823 0.018 0.000 0.670 270 V HN 0.630 nan 8.190 nan 0.000 0.461 271 T N -1.022 113.519 114.554 -0.021 0.000 2.788 271 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 271 T C 1.701 176.362 174.700 -0.064 0.000 1.044 271 T CA 1.726 63.774 62.100 -0.087 0.000 1.139 271 T CB -0.342 68.404 68.868 -0.203 0.000 0.867 271 T HN 0.535 nan 8.240 nan 0.000 0.454 272 Y N 1.462 121.802 120.300 0.068 0.000 2.263 272 Y HA -0.129 4.421 4.550 -0.000 0.000 0.292 272 Y C 3.011 178.986 175.900 0.124 0.000 1.130 272 Y CA 0.977 59.139 58.100 0.104 0.000 1.179 272 Y CB -0.646 37.892 38.460 0.130 0.000 0.998 272 Y HN 0.163 nan 8.280 nan 0.000 0.532 273 T N -0.167 114.527 114.554 0.234 0.000 2.652 273 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 273 T C 1.605 176.375 174.700 0.116 0.000 1.039 273 T CA 1.784 63.974 62.100 0.151 0.000 1.153 273 T CB -0.327 68.599 68.868 0.097 0.000 0.863 273 T HN 0.396 nan 8.240 nan 0.000 0.428 274 E N -0.022 120.232 120.200 0.091 0.000 2.058 274 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 274 E C 2.148 178.784 176.600 0.060 0.000 0.997 274 E CA 1.292 57.726 56.400 0.057 0.000 0.801 274 E CB -0.243 29.480 29.700 0.038 0.000 0.746 274 E HN 0.601 nan 8.360 nan 0.000 0.450 275 H N 0.132 119.220 119.070 0.030 0.000 2.426 275 H HA -0.072 4.483 4.556 -0.000 0.000 0.298 275 H C 1.507 176.866 175.328 0.051 0.000 1.107 275 H CA 1.631 57.698 56.048 0.033 0.000 1.298 275 H CB 0.060 29.843 29.762 0.035 0.000 1.377 275 H HN 0.137 nan 8.280 nan 0.000 0.519 276 A N -0.448 122.428 122.820 0.093 0.000 2.251 276 A HA 0.172 4.491 4.320 -0.000 0.000 0.209 276 A C 0.958 178.542 177.584 -0.000 0.000 1.187 276 A CA 0.486 52.556 52.037 0.055 0.000 0.823 276 A CB 0.010 19.091 19.000 0.135 0.000 0.846 276 A HN 0.409 nan 8.150 nan 0.000 0.486 277 K N -1.085 119.303 120.400 -0.020 0.000 3.209 277 K HA -0.154 4.166 4.320 -0.000 0.000 0.289 277 K C 0.012 176.616 176.600 0.007 0.000 1.191 277 K CA 0.981 57.257 56.287 -0.018 0.000 0.851 277 K CB -1.719 30.759 32.500 -0.036 0.000 1.242 277 K HN 0.743 nan 8.250 nan 0.000 0.480 278 R N -0.161 120.355 120.500 0.027 0.000 2.596 278 R HA 0.332 4.672 4.340 -0.000 0.000 0.267 278 R C 0.858 177.175 176.300 0.028 0.000 1.026 278 R CA -0.822 55.296 56.100 0.030 0.000 1.087 278 R CB 0.678 31.005 30.300 0.044 0.000 1.132 278 R HN -0.139 nan 8.270 nan 0.000 0.531 279 K N 0.319 120.733 120.400 0.024 0.000 2.355 279 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 279 K C -0.195 176.420 176.600 0.024 0.000 1.039 279 K CA 0.450 56.750 56.287 0.021 0.000 1.075 279 K CB 1.160 33.670 32.500 0.016 0.000 0.870 279 K HN 0.492 nan 8.250 nan 0.000 0.540 280 T N 1.686 116.257 114.554 0.027 0.000 2.770 280 T HA 0.274 4.624 4.350 -0.000 0.000 0.283 280 T C -0.159 174.560 174.700 0.032 0.000 0.988 280 T CA -0.462 61.654 62.100 0.026 0.000 0.957 280 T CB 2.335 71.217 68.868 0.023 0.000 0.930 280 T HN -0.278 nan 8.240 nan 0.000 0.443 281 V N 5.317 125.247 119.914 0.028 0.000 2.446 281 V HA 0.242 4.362 4.120 -0.000 0.000 0.276 281 V C 1.235 177.338 176.094 0.014 0.000 1.030 281 V CA -0.406 61.911 62.300 0.029 0.000 1.033 281 V CB 0.083 31.919 31.823 0.022 0.000 0.993 281 V HN 1.074 nan 8.190 nan 0.000 0.477 282 T N 2.502 117.063 114.554 0.012 0.000 2.902 282 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 282 T C 1.324 175.994 174.700 -0.050 0.000 0.992 282 T CA -0.093 62.001 62.100 -0.011 0.000 1.015 282 T CB 1.777 70.639 68.868 -0.010 0.000 1.044 282 T HN 0.653 nan 8.240 nan 0.000 0.520 283 A N 1.438 124.228 122.820 -0.050 0.000 1.940 283 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 283 A C 2.311 179.796 177.584 -0.165 0.000 1.176 283 A CA 1.237 53.226 52.037 -0.080 0.000 0.631 283 A CB -0.865 18.151 19.000 0.027 0.000 0.814 283 A HN 0.769 nan 8.150 nan 0.000 0.446 284 M N 0.027 119.498 119.600 -0.216 0.000 2.229 284 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 284 M C 1.321 177.254 176.300 -0.612 0.000 1.063 284 M CA 1.138 56.129 55.300 -0.515 0.000 1.114 284 M CB -1.402 30.910 32.600 -0.480 0.000 1.387 284 M HN 0.359 nan 8.290 nan 0.000 0.420 285 D N 0.053 120.314 120.400 -0.232 0.000 2.117 285 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 285 D C 2.242 178.511 176.300 -0.053 0.000 0.987 285 D CA 1.130 55.097 54.000 -0.055 0.000 0.829 285 D CB -0.120 40.727 40.800 0.079 0.000 0.961 285 D HN 0.171 nan 8.370 nan 0.000 0.460 286 V N 0.783 120.639 119.914 -0.096 0.000 2.358 286 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 286 V C 2.706 178.738 176.094 -0.103 0.000 1.047 286 V CA 0.895 63.146 62.300 -0.081 0.000 1.035 286 V CB -0.427 31.322 31.823 -0.123 0.000 0.658 286 V HN 0.037 nan 8.190 nan 0.000 0.452 287 V N -0.770 119.026 119.914 -0.196 0.000 2.287 287 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 287 V C 2.166 178.210 176.094 -0.084 0.000 1.053 287 V CA 2.303 64.504 62.300 -0.165 0.000 1.027 287 V CB -0.811 30.861 31.823 -0.251 0.000 0.646 287 V HN 0.568 nan 8.190 nan 0.000 0.447 288 Y N 0.036 120.251 120.300 -0.142 0.000 2.224 288 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 288 Y C 2.565 178.428 175.900 -0.063 0.000 1.146 288 Y CA 0.701 58.656 58.100 -0.242 0.000 1.182 288 Y CB -0.403 37.617 38.460 -0.733 0.000 0.983 288 Y HN 0.257 nan 8.280 nan 0.000 0.524 289 A N 0.508 123.441 122.820 0.189 0.000 1.877 289 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 289 A C 2.171 179.816 177.584 0.102 0.000 1.186 289 A CA 1.381 53.560 52.037 0.238 0.000 0.620 289 A CB -1.059 18.042 19.000 0.168 0.000 0.822 289 A HN 0.455 nan 8.150 nan 0.000 0.443 290 L N -0.648 120.604 121.223 0.049 0.000 2.042 290 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 290 L C 2.661 179.568 176.870 0.061 0.000 1.076 290 L CA 1.968 56.827 54.840 0.032 0.000 0.749 290 L CB -0.413 41.666 42.059 0.033 0.000 0.893 290 L HN 0.454 nan 8.230 nan 0.000 0.432 291 K N 0.140 120.593 120.400 0.088 0.000 2.097 291 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 291 K C 2.313 178.963 176.600 0.083 0.000 1.049 291 K CA 1.068 57.412 56.287 0.094 0.000 0.933 291 K CB 0.045 32.619 32.500 0.122 0.000 0.717 291 K HN 0.192 nan 8.250 nan 0.000 0.442 292 R N 0.392 120.955 120.500 0.104 0.000 2.091 292 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 292 R C 1.880 178.210 176.300 0.051 0.000 1.136 292 R CA 1.714 57.868 56.100 0.091 0.000 0.959 292 R CB -0.129 30.246 30.300 0.125 0.000 0.856 292 R HN 0.369 nan 8.270 nan 0.000 0.437 293 Q N -0.887 118.936 119.800 0.038 0.000 2.365 293 Q HA 0.109 4.449 4.340 -0.000 0.000 0.203 293 Q C 0.535 176.554 176.000 0.032 0.000 0.929 293 Q CA 0.370 56.182 55.803 0.016 0.000 0.948 293 Q CB 0.952 29.674 28.738 -0.026 0.000 1.043 293 Q HN 0.543 nan 8.270 nan 0.000 0.505 294 G N 1.679 110.504 108.800 0.041 0.000 2.176 294 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.252 294 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.252 294 G C 0.190 175.119 174.900 0.048 0.000 1.024 294 G CA -0.106 45.019 45.100 0.041 0.000 0.755 294 G HN 0.197 nan 8.290 nan 0.000 0.507 295 R N 0.647 121.183 120.500 0.059 0.000 2.903 295 R HA 0.212 4.552 4.340 -0.000 0.000 0.363 295 R C 0.479 176.814 176.300 0.058 0.000 1.161 295 R CA -0.098 56.047 56.100 0.075 0.000 1.109 295 R CB -0.340 30.044 30.300 0.140 0.000 1.399 295 R HN 0.291 nan 8.270 nan 0.000 0.587 296 T N 2.097 116.675 114.554 0.039 0.000 2.867 296 T HA -0.066 4.283 4.350 -0.000 0.000 0.290 296 T C 0.152 174.867 174.700 0.024 0.000 1.025 296 T CA 0.640 62.769 62.100 0.048 0.000 1.146 296 T CB 0.262 69.152 68.868 0.037 0.000 1.024 296 T HN 0.127 nan 8.240 nan 0.000 0.519 297 L N 5.131 126.415 121.223 0.101 0.000 2.356 297 L HA 0.543 4.883 4.340 -0.000 0.000 0.277 297 L C -1.439 175.625 176.870 0.323 0.000 0.996 297 L CA -0.778 54.145 54.840 0.138 0.000 0.822 297 L CB 1.016 43.148 42.059 0.121 0.000 1.256 297 L HN 0.454 nan 8.230 nan 0.000 0.413 298 Y N 3.628 123.995 120.300 0.112 0.000 2.387 298 Y HA 0.656 5.206 4.550 -0.000 0.000 0.330 298 Y C 1.228 177.196 175.900 0.114 0.000 1.133 298 Y CA -0.954 57.201 58.100 0.091 0.000 1.152 298 Y CB 1.925 40.416 38.460 0.050 0.000 1.215 298 Y HN 0.752 nan 8.280 nan 0.000 0.466 299 G N 1.162 110.068 108.800 0.177 0.000 2.229 299 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.189 299 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.189 299 G C 0.012 174.723 174.900 -0.315 0.000 1.000 299 G CA -0.342 44.719 45.100 -0.066 0.000 0.663 299 G HN 0.462 nan 8.290 nan 0.000 0.493 300 F N 0.958 120.914 119.950 0.009 0.000 2.814 300 F HA 0.512 5.038 4.527 -0.000 0.000 0.326 300 F C 1.648 177.417 175.800 -0.051 0.000 1.159 300 F CA 0.457 58.445 58.000 -0.020 0.000 1.234 300 F CB 1.343 40.331 39.000 -0.022 0.000 1.016 300 F HN 0.757 nan 8.300 nan 0.000 0.510 301 G N -0.107 108.724 108.800 0.052 0.000 2.179 301 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 301 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 301 G C 0.610 175.505 174.900 -0.009 0.000 0.990 301 G CA -0.313 44.788 45.100 0.002 0.000 0.646 301 G HN 0.744 nan 8.290 nan 0.000 0.517 302 G N 0.000 108.819 108.800 0.032 0.000 5.446 302 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 302 G CA 0.000 45.124 45.100 0.041 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925