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 1p3l_1_F DATA FIRST_RESID 220 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FGG 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 220 K HA 0.000 nan 4.320 nan 0.000 0.191 220 K C 0.000 176.602 176.600 0.004 0.000 0.988 220 K CA 0.000 56.289 56.287 0.003 0.000 0.838 220 K CB 0.000 32.502 32.500 0.004 0.000 1.064 221 V N 2.348 122.264 119.914 0.004 0.000 2.599 221 V HA 0.387 4.507 4.120 0.000 0.000 0.300 221 V C -0.327 175.769 176.094 0.004 0.000 1.034 221 V CA -0.290 62.012 62.300 0.004 0.000 1.115 221 V CB 0.191 32.016 31.823 0.004 0.000 0.934 221 V HN 0.531 nan 8.190 nan 0.000 0.485 222 L N 7.058 128.284 121.223 0.005 0.000 2.257 222 L HA 0.663 5.003 4.340 0.000 0.000 0.290 222 L C 0.520 177.394 176.870 0.006 0.000 1.044 222 L CA 0.244 55.088 54.840 0.006 0.000 0.810 222 L CB 0.827 42.890 42.059 0.006 0.000 1.193 222 L HN 0.849 nan 8.230 nan 0.000 0.425 223 R N 1.988 122.492 120.500 0.007 0.000 2.740 223 R HA 0.346 4.686 4.340 0.000 0.000 0.273 223 R C -0.524 175.781 176.300 0.008 0.000 0.998 223 R CA -0.996 55.108 56.100 0.007 0.000 0.900 223 R CB 1.304 31.608 30.300 0.006 0.000 1.223 223 R HN 0.421 nan 8.270 nan 0.000 0.466 224 D N 0.535 120.941 120.400 0.009 0.000 2.955 224 D HA -0.178 4.462 4.640 0.000 0.000 0.226 224 D C 0.399 176.706 176.300 0.012 0.000 1.178 224 D CA 0.884 54.891 54.000 0.011 0.000 0.808 224 D CB -0.587 40.218 40.800 0.009 0.000 1.099 224 D HN 0.571 nan 8.370 nan 0.000 0.421 225 N N -0.251 118.457 118.700 0.012 0.000 2.443 225 N HA -0.129 4.611 4.740 0.000 0.000 0.184 225 N C 1.862 177.382 175.510 0.017 0.000 1.037 225 N CA 0.558 53.615 53.050 0.013 0.000 0.896 225 N CB -0.020 38.475 38.487 0.013 0.000 0.959 225 N HN 0.445 nan 8.380 nan 0.000 0.442 226 I N 1.711 122.292 120.570 0.020 0.000 2.567 226 I HA -0.189 3.982 4.170 0.000 0.000 0.257 226 I C 1.752 177.883 176.117 0.024 0.000 1.184 226 I CA 1.197 62.512 61.300 0.025 0.000 1.451 226 I CB -0.051 37.966 38.000 0.028 0.000 1.089 226 I HN -0.019 nan 8.210 nan 0.000 0.441 227 Q N 0.000 119.811 119.800 0.018 0.000 2.472 227 Q HA 0.108 4.448 4.340 0.000 0.000 0.208 227 Q C 2.108 178.112 176.000 0.008 0.000 0.958 227 Q CA 0.921 56.732 55.803 0.014 0.000 0.932 227 Q CB -0.445 28.298 28.738 0.009 0.000 1.007 227 Q HN 0.607 nan 8.270 nan 0.000 0.508 228 G N 0.488 109.294 108.800 0.010 0.000 2.509 228 G HA2 -0.089 3.871 3.960 0.000 0.000 0.218 228 G HA3 -0.089 3.871 3.960 0.000 0.000 0.218 228 G C 0.719 175.624 174.900 0.008 0.000 1.124 228 G CA -0.046 45.058 45.100 0.007 0.000 0.776 228 G HN 0.172 nan 8.290 nan 0.000 0.547 229 I N 3.325 123.904 120.570 0.015 0.000 2.260 229 I HA 0.148 4.318 4.170 0.000 0.000 0.297 229 I C 1.185 177.310 176.117 0.013 0.000 1.143 229 I CA -0.912 60.399 61.300 0.019 0.000 1.271 229 I CB -0.858 37.160 38.000 0.031 0.000 1.461 229 I HN -0.007 nan 8.210 nan 0.000 0.530 230 T N 1.822 116.372 114.554 -0.005 0.000 2.813 230 T HA 0.122 4.472 4.350 0.000 0.000 0.297 230 T C 1.306 175.968 174.700 -0.063 0.000 1.036 230 T CA -0.413 61.665 62.100 -0.037 0.000 1.044 230 T CB 1.592 70.432 68.868 -0.046 0.000 0.993 230 T HN 0.640 nan 8.240 nan 0.000 0.535 231 K N 1.002 121.296 120.400 -0.177 0.000 2.032 231 K HA -0.063 4.258 4.320 0.000 0.000 0.209 231 K C -0.826 175.640 176.600 -0.223 0.000 1.048 231 K CA 1.331 57.370 56.287 -0.413 0.000 0.927 231 K CB -1.242 30.838 32.500 -0.701 0.000 0.712 231 K HN 0.443 nan 8.250 nan 0.000 0.441 232 P HA -0.098 nan 4.420 nan 0.000 0.217 232 P C 0.826 178.116 177.300 -0.015 0.000 1.150 232 P CA 1.711 64.772 63.100 -0.065 0.000 0.832 232 P CB -0.021 31.645 31.700 -0.056 0.000 0.787 233 A N -0.654 122.160 122.820 -0.011 0.000 1.898 233 A HA -0.142 4.179 4.320 0.000 0.000 0.216 233 A C 2.164 179.770 177.584 0.037 0.000 1.181 233 A CA 1.288 53.332 52.037 0.011 0.000 0.620 233 A CB -1.566 17.439 19.000 0.008 0.000 0.819 233 A HN 0.106 nan 8.150 nan 0.000 0.442 234 I N -0.479 120.134 120.570 0.071 0.000 2.286 234 I HA -0.258 3.912 4.170 0.000 0.000 0.248 234 I C 2.640 178.838 176.117 0.135 0.000 1.115 234 I CA 1.030 62.405 61.300 0.125 0.000 1.392 234 I CB -0.315 37.842 38.000 0.261 0.000 1.065 234 I HN 0.276 nan 8.210 nan 0.000 0.418 235 R N 0.803 121.397 120.500 0.156 0.000 2.081 235 R HA -0.121 4.219 4.340 0.000 0.000 0.235 235 R C 2.360 178.697 176.300 0.063 0.000 1.131 235 R CA 1.161 57.339 56.100 0.131 0.000 0.960 235 R CB -0.597 29.767 30.300 0.107 0.000 0.856 235 R HN 0.430 nan 8.270 nan 0.000 0.436 236 R N 0.771 121.296 120.500 0.041 0.000 2.081 236 R HA -0.068 4.272 4.340 0.000 0.000 0.235 236 R C 2.501 178.812 176.300 0.018 0.000 1.131 236 R CA 1.190 57.304 56.100 0.023 0.000 0.960 236 R CB -0.489 29.820 30.300 0.015 0.000 0.856 236 R HN 0.175 nan 8.270 nan 0.000 0.436 237 L N 0.142 121.377 121.223 0.019 0.000 2.083 237 L HA -0.162 4.178 4.340 0.000 0.000 0.209 237 L C 2.638 179.509 176.870 0.001 0.000 1.083 237 L CA 1.280 56.123 54.840 0.005 0.000 0.752 237 L CB -0.479 41.580 42.059 -0.001 0.000 0.899 237 L HN 0.244 nan 8.230 nan 0.000 0.433 238 A N -0.524 122.303 122.820 0.012 0.000 1.969 238 A HA -0.129 4.191 4.320 0.000 0.000 0.218 238 A C 2.335 179.921 177.584 0.003 0.000 1.169 238 A CA 0.955 52.994 52.037 0.003 0.000 0.635 238 A CB -0.281 18.724 19.000 0.009 0.000 0.810 238 A HN 0.216 nan 8.150 nan 0.000 0.445 239 R N -0.331 120.175 120.500 0.011 0.000 2.081 239 R HA -0.082 4.258 4.340 0.000 0.000 0.235 239 R C 2.209 178.510 176.300 0.001 0.000 1.131 239 R CA 1.587 57.692 56.100 0.007 0.000 0.960 239 R CB -0.764 29.542 30.300 0.011 0.000 0.856 239 R HN 0.644 nan 8.270 nan 0.000 0.436 240 R N 0.199 120.699 120.500 -0.000 0.000 2.152 240 R HA -0.067 4.273 4.340 0.000 0.000 0.232 240 R C 1.776 178.071 176.300 -0.008 0.000 1.117 240 R CA 1.488 57.586 56.100 -0.004 0.000 0.981 240 R CB -0.360 29.937 30.300 -0.005 0.000 0.870 240 R HN 0.293 nan 8.270 nan 0.000 0.451 241 G N -1.393 107.400 108.800 -0.011 0.000 3.088 241 G HA2 0.161 4.121 3.960 0.000 0.000 0.212 241 G HA3 0.161 4.121 3.960 0.000 0.000 0.212 241 G C 0.730 175.623 174.900 -0.012 0.000 1.173 241 G CA 0.283 45.374 45.100 -0.015 0.000 0.779 241 G HN 0.512 nan 8.290 nan 0.000 0.540 242 G N -1.062 107.733 108.800 -0.008 0.000 2.148 242 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 242 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 242 G C 0.256 175.152 174.900 -0.007 0.000 0.981 242 G CA 0.138 45.234 45.100 -0.007 0.000 0.670 242 G HN 0.686 nan 8.290 nan 0.000 0.528 243 V N 0.553 120.464 119.914 -0.006 0.000 2.530 243 V HA 0.370 4.490 4.120 0.000 0.000 0.282 243 V C 1.537 177.631 176.094 -0.001 0.000 1.048 243 V CA 0.892 63.188 62.300 -0.007 0.000 0.997 243 V CB 1.602 33.418 31.823 -0.012 0.000 0.987 243 V HN 0.391 nan 8.190 nan 0.000 0.477 244 K N 3.516 123.915 120.400 -0.002 0.000 2.141 244 K HA 0.201 4.521 4.320 0.000 0.000 0.202 244 K C 0.586 177.189 176.600 0.005 0.000 1.045 244 K CA 0.375 56.663 56.287 0.002 0.000 0.971 244 K CB 0.376 32.877 32.500 0.000 0.000 0.795 244 K HN 0.461 nan 8.250 nan 0.000 0.459 245 R N 0.919 121.419 120.500 0.000 0.000 2.621 245 R HA 0.419 4.759 4.340 0.000 0.000 0.292 245 R C -0.979 175.317 176.300 -0.008 0.000 0.969 245 R CA -0.578 55.524 56.100 0.003 0.000 0.887 245 R CB 1.660 31.960 30.300 0.000 0.000 1.180 245 R HN 0.118 nan 8.270 nan 0.000 0.450 246 I N 1.147 121.717 120.570 -0.000 0.000 2.418 246 I HA 0.163 4.333 4.170 0.000 0.000 0.287 246 I C 0.743 176.829 176.117 -0.051 0.000 1.008 246 I CA -0.627 60.650 61.300 -0.039 0.000 1.104 246 I CB 2.029 40.017 38.000 -0.020 0.000 1.264 246 I HN 0.486 nan 8.210 nan 0.000 0.438 247 S N 3.981 119.625 115.700 -0.092 0.000 2.579 247 S HA 0.175 4.645 4.470 0.000 0.000 0.275 247 S C 1.475 176.006 174.600 -0.115 0.000 1.345 247 S CA 0.176 58.331 58.200 -0.075 0.000 1.031 247 S CB 1.370 64.525 63.200 -0.074 0.000 0.892 247 S HN 0.848 nan 8.310 nan 0.000 0.529 248 G N 2.623 111.414 108.800 -0.014 0.000 2.448 248 G HA2 -0.085 3.875 3.960 0.000 0.000 0.219 248 G HA3 -0.085 3.875 3.960 0.000 0.000 0.219 248 G C 1.148 176.044 174.900 -0.007 0.000 1.127 248 G CA 0.619 45.760 45.100 0.067 0.000 0.766 248 G HN 0.732 nan 8.290 nan 0.000 0.552 249 L N 0.600 121.782 121.223 -0.068 0.000 2.552 249 L HA 0.103 4.443 4.340 0.000 0.000 0.227 249 L C 2.364 179.140 176.870 -0.157 0.000 1.146 249 L CA -0.319 54.481 54.840 -0.065 0.000 0.858 249 L CB -0.162 41.872 42.059 -0.043 0.000 0.969 249 L HN 0.096 nan 8.230 nan 0.000 0.451 250 I N -0.387 119.979 120.570 -0.340 0.000 2.335 250 I HA -0.299 3.871 4.170 0.000 0.000 0.251 250 I C 2.394 178.278 176.117 -0.388 0.000 1.129 250 I CA 1.819 62.880 61.300 -0.399 0.000 1.402 250 I CB -0.925 36.765 38.000 -0.515 0.000 1.069 250 I HN 0.263 nan 8.210 nan 0.000 0.424 251 Y N 1.008 121.306 120.300 -0.003 0.000 2.128 251 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 251 Y C 2.660 178.560 175.900 -0.000 0.000 1.154 251 Y CA 1.056 59.154 58.100 -0.002 0.000 1.149 251 Y CB -0.482 37.977 38.460 -0.002 0.000 0.976 251 Y HN 0.104 nan 8.280 nan 0.000 0.505 252 E N 0.373 120.633 120.200 0.101 0.000 2.106 252 E HA -0.191 4.159 4.350 0.000 0.000 0.192 252 E C 2.059 178.673 176.600 0.024 0.000 0.984 252 E CA 1.067 57.504 56.400 0.061 0.000 0.806 252 E CB -0.224 29.506 29.700 0.050 0.000 0.750 252 E HN 0.471 nan 8.360 nan 0.000 0.458 253 E N 0.088 120.283 120.200 -0.009 0.000 2.085 253 E HA -0.127 4.224 4.350 0.000 0.000 0.194 253 E C 1.897 178.491 176.600 -0.009 0.000 0.994 253 E CA 1.860 58.250 56.400 -0.017 0.000 0.801 253 E CB -0.127 29.547 29.700 -0.042 0.000 0.743 253 E HN 0.120 nan 8.360 nan 0.000 0.453 254 T N 0.042 114.588 114.554 -0.015 0.000 2.821 254 T HA -0.074 4.276 4.350 0.000 0.000 0.267 254 T C 1.783 176.496 174.700 0.022 0.000 1.046 254 T CA 1.213 63.312 62.100 -0.003 0.000 1.139 254 T CB -0.179 68.688 68.868 -0.001 0.000 0.871 254 T HN 0.154 nan 8.240 nan 0.000 0.454 255 R N 0.568 121.092 120.500 0.040 0.000 2.081 255 R HA -0.019 4.321 4.340 0.000 0.000 0.235 255 R C 2.902 179.226 176.300 0.039 0.000 1.131 255 R CA 1.293 57.419 56.100 0.044 0.000 0.960 255 R CB -0.696 29.635 30.300 0.051 0.000 0.856 255 R HN 0.434 nan 8.270 nan 0.000 0.436 256 G N 0.328 109.148 108.800 0.033 0.000 2.418 256 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 256 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 256 G C 1.439 176.363 174.900 0.040 0.000 1.158 256 G CA 0.714 45.833 45.100 0.032 0.000 0.771 256 G HN 0.138 nan 8.290 nan 0.000 0.545 257 V N 0.610 120.545 119.914 0.035 0.000 2.427 257 V HA -0.100 4.020 4.120 0.000 0.000 0.248 257 V C 2.645 178.787 176.094 0.080 0.000 1.051 257 V CA 1.545 63.873 62.300 0.046 0.000 1.048 257 V CB -0.320 31.514 31.823 0.017 0.000 0.666 257 V HN 0.364 nan 8.190 nan 0.000 0.456 258 L N 0.551 121.812 121.223 0.063 0.000 2.056 258 L HA -0.139 4.201 4.340 0.000 0.000 0.207 258 L C 2.394 179.354 176.870 0.149 0.000 1.078 258 L CA 2.215 57.112 54.840 0.096 0.000 0.749 258 L CB -0.785 41.306 42.059 0.053 0.000 0.901 258 L HN 0.262 nan 8.230 nan 0.000 0.433 259 K N -1.089 119.368 120.400 0.095 0.000 2.063 259 K HA -0.153 4.167 4.320 0.000 0.000 0.208 259 K C 1.899 178.546 176.600 0.079 0.000 1.048 259 K CA 1.909 58.243 56.287 0.078 0.000 0.928 259 K CB -0.180 32.350 32.500 0.050 0.000 0.713 259 K HN 0.279 nan 8.250 nan 0.000 0.442 260 V N 0.897 120.862 119.914 0.084 0.000 2.343 260 V HA -0.214 3.906 4.120 0.000 0.000 0.247 260 V C 1.990 178.132 176.094 0.080 0.000 1.051 260 V CA 1.910 64.249 62.300 0.066 0.000 1.036 260 V CB -0.556 31.305 31.823 0.064 0.000 0.654 260 V HN 0.374 nan 8.190 nan 0.000 0.451 261 F N 0.162 120.114 119.950 0.003 0.000 2.102 261 F HA -0.181 4.346 4.527 0.000 0.000 0.298 261 F C 2.063 177.865 175.800 0.002 0.000 1.105 261 F CA 1.750 59.751 58.000 0.002 0.000 1.239 261 F CB -0.181 38.819 39.000 0.001 0.000 0.991 261 F HN 0.019 nan 8.300 nan 0.000 0.474 262 L N 0.056 121.349 121.223 0.116 0.000 2.093 262 L HA -0.190 4.151 4.340 0.000 0.000 0.208 262 L C 2.376 179.198 176.870 -0.079 0.000 1.085 262 L CA 1.509 56.351 54.840 0.004 0.000 0.755 262 L CB -0.650 41.468 42.059 0.098 0.000 0.904 262 L HN 0.208 nan 8.230 nan 0.000 0.435 263 E N -0.013 120.161 120.200 -0.043 0.000 2.058 263 E HA -0.217 4.133 4.350 0.000 0.000 0.194 263 E C 1.917 178.466 176.600 -0.085 0.000 0.997 263 E CA 1.379 57.751 56.400 -0.046 0.000 0.801 263 E CB -0.051 29.636 29.700 -0.020 0.000 0.746 263 E HN 0.488 nan 8.360 nan 0.000 0.450 264 N N 0.293 118.918 118.700 -0.126 0.000 2.166 264 N HA -0.123 4.617 4.740 0.000 0.000 0.186 264 N C 1.947 177.356 175.510 -0.168 0.000 1.019 264 N CA 0.953 53.920 53.050 -0.137 0.000 0.856 264 N CB -0.270 38.129 38.487 -0.146 0.000 0.993 264 N HN 0.036 nan 8.380 nan 0.000 0.426 265 V N 1.684 121.433 119.914 -0.274 0.000 2.323 265 V HA -0.094 4.026 4.120 0.000 0.000 0.244 265 V C 2.329 178.361 176.094 -0.103 0.000 1.041 265 V CA 1.006 63.169 62.300 -0.229 0.000 1.025 265 V CB -0.375 31.232 31.823 -0.361 0.000 0.656 265 V HN 0.156 nan 8.190 nan 0.000 0.451 266 I N -0.013 120.502 120.570 -0.092 0.000 2.226 266 I HA -0.258 3.912 4.170 0.000 0.000 0.245 266 I C 2.745 178.849 176.117 -0.021 0.000 1.100 266 I CA 1.739 63.015 61.300 -0.039 0.000 1.374 266 I CB -0.425 37.557 38.000 -0.030 0.000 1.057 266 I HN 0.248 nan 8.210 nan 0.000 0.413 267 R N 1.129 121.607 120.500 -0.037 0.000 2.094 267 R HA -0.242 4.098 4.340 0.000 0.000 0.239 267 R C 1.790 178.075 176.300 -0.025 0.000 1.137 267 R CA 2.484 58.565 56.100 -0.031 0.000 0.943 267 R CB -0.252 30.022 30.300 -0.042 0.000 0.850 267 R HN 0.284 nan 8.270 nan 0.000 0.433 268 D N 0.098 120.488 120.400 -0.017 0.000 2.123 268 D HA -0.057 4.583 4.640 0.000 0.000 0.200 268 D C 1.809 178.182 176.300 0.123 0.000 0.976 268 D CA 1.452 55.456 54.000 0.006 0.000 0.831 268 D CB -0.375 40.457 40.800 0.053 0.000 0.974 268 D HN 0.419 nan 8.370 nan 0.000 0.469 269 A N 0.633 123.535 122.820 0.135 0.000 1.883 269 A HA -0.172 4.148 4.320 0.000 0.000 0.217 269 A C 2.447 180.124 177.584 0.154 0.000 1.186 269 A CA 1.453 53.600 52.037 0.184 0.000 0.624 269 A CB -0.838 18.204 19.000 0.070 0.000 0.822 269 A HN 0.163 nan 8.150 nan 0.000 0.444 270 V N -0.315 119.642 119.914 0.072 0.000 2.515 270 V HA -0.190 3.930 4.120 0.000 0.000 0.250 270 V C 2.661 178.781 176.094 0.043 0.000 1.058 270 V CA 2.281 64.612 62.300 0.052 0.000 1.064 270 V CB -1.159 30.677 31.823 0.021 0.000 0.675 270 V HN 0.618 nan 8.190 nan 0.000 0.461 271 T N -0.861 113.693 114.554 0.000 0.000 2.788 271 T HA -0.197 4.153 4.350 0.000 0.000 0.268 271 T C 1.736 176.412 174.700 -0.040 0.000 1.044 271 T CA 1.748 63.810 62.100 -0.063 0.000 1.139 271 T CB -0.354 68.410 68.868 -0.173 0.000 0.867 271 T HN 0.513 nan 8.240 nan 0.000 0.454 272 Y N 1.524 121.867 120.300 0.071 0.000 2.242 272 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 272 Y C 3.001 178.974 175.900 0.121 0.000 1.137 272 Y CA 1.033 59.199 58.100 0.109 0.000 1.181 272 Y CB -0.711 37.828 38.460 0.132 0.000 0.989 272 Y HN 0.167 nan 8.280 nan 0.000 0.527 273 T N -0.182 114.509 114.554 0.229 0.000 2.674 273 T HA -0.195 4.155 4.350 0.000 0.000 0.265 273 T C 1.575 176.338 174.700 0.105 0.000 1.039 273 T CA 1.783 63.970 62.100 0.144 0.000 1.150 273 T CB -0.282 68.643 68.868 0.094 0.000 0.864 273 T HN 0.423 nan 8.240 nan 0.000 0.427 274 E N 0.066 120.315 120.200 0.081 0.000 2.110 274 E HA -0.182 4.168 4.350 0.000 0.000 0.193 274 E C 2.111 178.733 176.600 0.037 0.000 0.988 274 E CA 1.133 57.559 56.400 0.044 0.000 0.804 274 E CB -0.239 29.478 29.700 0.028 0.000 0.745 274 E HN 0.608 nan 8.360 nan 0.000 0.458 275 H N 0.546 119.629 119.070 0.021 0.000 2.421 275 H HA -0.019 4.537 4.556 0.000 0.000 0.298 275 H C 1.619 176.972 175.328 0.041 0.000 1.087 275 H CA 1.594 57.653 56.048 0.019 0.000 1.330 275 H CB 0.057 29.825 29.762 0.010 0.000 1.388 275 H HN 0.134 nan 8.280 nan 0.000 0.526 276 A N -0.028 122.820 122.820 0.045 0.000 2.251 276 A HA 0.140 4.460 4.320 0.000 0.000 0.209 276 A C 0.695 178.262 177.584 -0.028 0.000 1.187 276 A CA 0.397 52.443 52.037 0.015 0.000 0.823 276 A CB -0.191 18.880 19.000 0.118 0.000 0.846 276 A HN 0.531 nan 8.150 nan 0.000 0.486 277 K N -0.891 119.484 120.400 -0.042 0.000 3.117 277 K HA -0.160 4.160 4.320 0.000 0.000 0.269 277 K C -0.184 176.413 176.600 -0.004 0.000 1.098 277 K CA 0.752 57.019 56.287 -0.032 0.000 0.785 277 K CB -1.226 31.243 32.500 -0.051 0.000 1.242 277 K HN 0.629 nan 8.250 nan 0.000 0.491 278 R N 0.124 120.633 120.500 0.015 0.000 2.758 278 R HA 0.335 4.675 4.340 0.000 0.000 0.265 278 R C 0.836 177.148 176.300 0.020 0.000 1.016 278 R CA -0.792 55.321 56.100 0.021 0.000 1.040 278 R CB 0.870 31.191 30.300 0.036 0.000 1.152 278 R HN 0.026 nan 8.270 nan 0.000 0.503 279 K N -0.014 120.396 120.400 0.016 0.000 2.354 279 K HA 0.126 4.447 4.320 0.000 0.000 0.194 279 K C -0.203 176.407 176.600 0.016 0.000 1.038 279 K CA 0.483 56.779 56.287 0.014 0.000 1.052 279 K CB 1.012 33.517 32.500 0.009 0.000 0.861 279 K HN 0.441 nan 8.250 nan 0.000 0.535 280 T N 1.903 116.469 114.554 0.019 0.000 2.749 280 T HA 0.235 4.585 4.350 0.000 0.000 0.287 280 T C -0.162 174.551 174.700 0.023 0.000 0.970 280 T CA -0.513 61.597 62.100 0.018 0.000 0.980 280 T CB 2.058 70.935 68.868 0.015 0.000 0.924 280 T HN -0.243 nan 8.240 nan 0.000 0.456 281 V N 5.204 125.130 119.914 0.019 0.000 2.470 281 V HA 0.271 4.391 4.120 0.000 0.000 0.276 281 V C 1.189 177.286 176.094 0.005 0.000 1.040 281 V CA -0.558 61.754 62.300 0.020 0.000 1.008 281 V CB 0.198 32.029 31.823 0.014 0.000 0.990 281 V HN 1.081 nan 8.190 nan 0.000 0.477 282 T N 2.339 116.893 114.554 0.001 0.000 2.902 282 T HA 0.586 4.936 4.350 0.000 0.000 0.280 282 T C 1.297 175.960 174.700 -0.061 0.000 0.992 282 T CA -0.088 61.999 62.100 -0.021 0.000 1.015 282 T CB 1.794 70.650 68.868 -0.020 0.000 1.044 282 T HN 0.671 nan 8.240 nan 0.000 0.520 283 A N 1.340 124.120 122.820 -0.068 0.000 1.972 283 A HA -0.021 4.299 4.320 0.000 0.000 0.219 283 A C 2.305 179.780 177.584 -0.181 0.000 1.169 283 A CA 1.172 53.148 52.037 -0.102 0.000 0.635 283 A CB -0.860 18.115 19.000 -0.041 0.000 0.810 283 A HN 0.762 nan 8.150 nan 0.000 0.446 284 M N 0.125 119.592 119.600 -0.222 0.000 2.132 284 M HA -0.104 4.376 4.480 0.000 0.000 0.263 284 M C 1.416 177.372 176.300 -0.573 0.000 1.065 284 M CA 1.254 56.266 55.300 -0.481 0.000 1.122 284 M CB -1.461 30.890 32.600 -0.415 0.000 1.365 284 M HN 0.370 nan 8.290 nan 0.000 0.411 285 D N 0.072 120.329 120.400 -0.238 0.000 2.123 285 D HA -0.123 4.517 4.640 0.000 0.000 0.196 285 D C 2.240 178.479 176.300 -0.100 0.000 0.992 285 D CA 1.195 55.140 54.000 -0.092 0.000 0.833 285 D CB -0.271 40.563 40.800 0.057 0.000 0.954 285 D HN 0.182 nan 8.370 nan 0.000 0.455 286 V N 0.825 120.669 119.914 -0.118 0.000 2.307 286 V HA -0.184 3.936 4.120 0.000 0.000 0.245 286 V C 2.719 178.739 176.094 -0.123 0.000 1.045 286 V CA 0.922 63.165 62.300 -0.095 0.000 1.024 286 V CB -0.439 31.314 31.823 -0.117 0.000 0.651 286 V HN 0.043 nan 8.190 nan 0.000 0.449 287 V N -0.831 118.953 119.914 -0.217 0.000 2.392 287 V HA -0.308 3.812 4.120 0.000 0.000 0.249 287 V C 2.137 178.148 176.094 -0.138 0.000 1.059 287 V CA 2.183 64.366 62.300 -0.195 0.000 1.051 287 V CB -0.812 30.854 31.823 -0.261 0.000 0.658 287 V HN 0.591 nan 8.190 nan 0.000 0.455 288 Y N -0.158 120.031 120.300 -0.185 0.000 2.314 288 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 288 Y C 2.515 178.330 175.900 -0.141 0.000 1.129 288 Y CA 0.555 58.475 58.100 -0.300 0.000 1.201 288 Y CB -0.296 37.681 38.460 -0.805 0.000 0.999 288 Y HN 0.250 nan 8.280 nan 0.000 0.541 289 A N 0.325 123.205 122.820 0.100 0.000 1.897 289 A HA -0.112 4.209 4.320 0.000 0.000 0.215 289 A C 2.134 179.768 177.584 0.084 0.000 1.181 289 A CA 1.089 53.240 52.037 0.191 0.000 0.620 289 A CB -0.905 18.189 19.000 0.156 0.000 0.821 289 A HN 0.441 nan 8.150 nan 0.000 0.443 290 L N -0.558 120.687 121.223 0.037 0.000 2.017 290 L HA -0.199 4.142 4.340 0.000 0.000 0.208 290 L C 2.654 179.560 176.870 0.060 0.000 1.073 290 L CA 1.914 56.774 54.840 0.033 0.000 0.745 290 L CB -0.417 41.662 42.059 0.034 0.000 0.894 290 L HN 0.436 nan 8.230 nan 0.000 0.432 291 K N 0.257 120.706 120.400 0.081 0.000 2.063 291 K HA -0.205 4.115 4.320 0.000 0.000 0.208 291 K C 2.310 178.959 176.600 0.083 0.000 1.048 291 K CA 1.342 57.683 56.287 0.091 0.000 0.928 291 K CB -0.003 32.569 32.500 0.121 0.000 0.713 291 K HN 0.201 nan 8.250 nan 0.000 0.442 292 R N 0.445 121.007 120.500 0.103 0.000 2.096 292 R HA -0.181 4.160 4.340 0.000 0.000 0.240 292 R C 1.959 178.294 176.300 0.058 0.000 1.139 292 R CA 1.855 58.012 56.100 0.095 0.000 0.952 292 R CB -0.267 30.114 30.300 0.135 0.000 0.854 292 R HN 0.420 nan 8.270 nan 0.000 0.436 293 Q N -0.417 119.411 119.800 0.046 0.000 2.329 293 Q HA 0.093 4.433 4.340 0.000 0.000 0.208 293 Q C 0.512 176.536 176.000 0.040 0.000 0.934 293 Q CA 0.332 56.151 55.803 0.027 0.000 0.951 293 Q CB 0.685 29.421 28.738 -0.004 0.000 1.017 293 Q HN 0.561 nan 8.270 nan 0.000 0.490 294 G N 1.957 110.783 108.800 0.044 0.000 2.225 294 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 294 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 294 G C 0.117 175.045 174.900 0.047 0.000 1.024 294 G CA -0.019 45.106 45.100 0.042 0.000 0.784 294 G HN 0.260 nan 8.290 nan 0.000 0.507 295 R N 0.670 121.205 120.500 0.058 0.000 2.886 295 R HA 0.210 4.550 4.340 0.000 0.000 0.306 295 R C 0.323 176.654 176.300 0.052 0.000 1.300 295 R CA -0.193 55.948 56.100 0.068 0.000 1.441 295 R CB -0.038 30.342 30.300 0.134 0.000 1.328 295 R HN 0.269 nan 8.270 nan 0.000 0.629 296 T N 1.934 116.508 114.554 0.032 0.000 2.923 296 T HA 0.019 4.369 4.350 0.000 0.000 0.304 296 T C 0.145 174.852 174.700 0.013 0.000 1.044 296 T CA 0.499 62.623 62.100 0.040 0.000 1.141 296 T CB 0.454 69.344 68.868 0.036 0.000 1.023 296 T HN 0.181 nan 8.240 nan 0.000 0.533 297 L N 3.968 125.247 121.223 0.093 0.000 2.385 297 L HA 0.545 4.885 4.340 0.000 0.000 0.273 297 L C -1.617 175.445 176.870 0.320 0.000 0.990 297 L CA -0.811 54.105 54.840 0.125 0.000 0.821 297 L CB 1.262 43.386 42.059 0.109 0.000 1.279 297 L HN 0.458 nan 8.230 nan 0.000 0.412 298 Y N 3.316 123.669 120.300 0.089 0.000 2.361 298 Y HA 0.724 5.275 4.550 0.000 0.000 0.332 298 Y C 0.876 176.835 175.900 0.098 0.000 1.101 298 Y CA -0.750 57.395 58.100 0.075 0.000 1.137 298 Y CB 1.557 40.044 38.460 0.045 0.000 1.207 298 Y HN 0.872 nan 8.280 nan 0.000 0.463 299 G N 2.068 110.969 108.800 0.170 0.000 2.850 299 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 299 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 299 G C -0.280 174.682 174.900 0.104 0.000 1.164 299 G CA 0.004 45.132 45.100 0.047 0.000 0.826 299 G HN 0.853 nan 8.290 nan 0.000 0.586 300 F N 0.046 119.992 119.950 -0.007 0.000 1.885 300 F HA -0.083 4.444 4.527 0.000 0.000 0.376 300 F C 2.194 177.975 175.800 -0.032 0.000 0.551 300 F CA 2.012 60.006 58.000 -0.011 0.000 2.130 300 F CB -0.968 38.031 39.000 -0.001 0.000 2.861 300 F HN 2.718 nan 8.300 nan 0.000 0.243 301 G N 0.155 109.065 108.800 0.184 0.000 2.550 301 G HA2 0.176 4.136 3.960 0.000 0.000 0.277 301 G HA3 0.176 4.136 3.960 0.000 0.000 0.277 301 G C 0.377 175.406 174.900 0.215 0.000 1.190 301 G CA 0.038 45.172 45.100 0.057 0.000 0.971 301 G HN 1.453 nan 8.290 nan 0.000 0.559 302 G N 0.000 108.866 108.800 0.110 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 45.177 45.100 0.128 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925