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 1p3a_1_F DATA FIRST_RESID 221 DATA SEQUENCE VLRDNIQGIT KPAIRRLARR GGVKRISGLI YEETRGVLKV FLENVIRDAV DATA SEQUENCE TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF G 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 221 V HA 0.000 nan 4.120 nan 0.000 0.244 221 V C 0.000 176.096 176.094 0.004 0.000 1.182 221 V CA 0.000 62.302 62.300 0.004 0.000 1.235 221 V CB 0.000 31.825 31.823 0.003 0.000 1.184 222 L N 3.533 124.758 121.223 0.005 0.000 2.313 222 L HA 0.825 5.165 4.340 0.000 0.000 0.282 222 L C 0.280 177.153 176.870 0.005 0.000 1.092 222 L CA 0.008 54.852 54.840 0.005 0.000 0.831 222 L CB 0.325 42.388 42.059 0.006 0.000 1.159 222 L HN 0.886 nan 8.230 nan 0.000 0.442 223 R N 1.712 122.215 120.500 0.005 0.000 2.668 223 R HA 0.305 4.645 4.340 0.000 0.000 0.272 223 R C -0.595 175.709 176.300 0.006 0.000 1.019 223 R CA -0.647 55.457 56.100 0.006 0.000 0.894 223 R CB 1.445 31.748 30.300 0.005 0.000 1.228 223 R HN 0.542 nan 8.270 nan 0.000 0.460 224 D N 0.793 121.197 120.400 0.007 0.000 2.983 224 D HA -0.170 4.470 4.640 0.000 0.000 0.225 224 D C -0.087 176.218 176.300 0.009 0.000 1.174 224 D CA 1.320 55.325 54.000 0.008 0.000 0.831 224 D CB -0.578 40.226 40.800 0.007 0.000 1.104 224 D HN 0.684 nan 8.370 nan 0.000 0.421 225 N N -0.161 118.545 118.700 0.010 0.000 2.635 225 N HA -0.122 4.618 4.740 0.000 0.000 0.191 225 N C 1.680 177.199 175.510 0.014 0.000 1.155 225 N CA 0.401 53.457 53.050 0.011 0.000 0.927 225 N CB 0.029 38.523 38.487 0.011 0.000 0.976 225 N HN 0.470 nan 8.380 nan 0.000 0.448 226 I N 1.185 121.765 120.570 0.016 0.000 2.761 226 I HA -0.115 4.055 4.170 0.000 0.000 0.261 226 I C 1.679 177.808 176.117 0.020 0.000 1.198 226 I CA 1.035 62.348 61.300 0.022 0.000 1.482 226 I CB -0.005 38.010 38.000 0.024 0.000 1.100 226 I HN -0.074 nan 8.210 nan 0.000 0.445 227 Q N 0.193 120.002 119.800 0.014 0.000 2.482 227 Q HA 0.152 4.492 4.340 0.000 0.000 0.209 227 Q C 1.880 177.883 176.000 0.005 0.000 0.961 227 Q CA 0.800 56.608 55.803 0.009 0.000 0.945 227 Q CB -0.362 28.379 28.738 0.004 0.000 1.012 227 Q HN 0.574 nan 8.270 nan 0.000 0.515 228 G N -0.007 108.798 108.800 0.009 0.000 2.920 228 G HA2 0.042 4.002 3.960 0.000 0.000 0.208 228 G HA3 0.042 4.002 3.960 0.000 0.000 0.208 228 G C 0.470 175.375 174.900 0.009 0.000 1.159 228 G CA -0.083 45.021 45.100 0.007 0.000 0.784 228 G HN 0.115 nan 8.290 nan 0.000 0.535 229 I N 2.841 123.419 120.570 0.013 0.000 2.412 229 I HA 0.186 4.356 4.170 0.000 0.000 0.279 229 I C 0.791 176.916 176.117 0.014 0.000 1.063 229 I CA -1.228 60.084 61.300 0.019 0.000 1.193 229 I CB -0.307 37.711 38.000 0.030 0.000 1.370 229 I HN -0.014 nan 8.210 nan 0.000 0.479 230 T N 1.132 115.685 114.554 -0.001 0.000 2.926 230 T HA 0.091 4.441 4.350 0.000 0.000 0.307 230 T C 1.323 175.997 174.700 -0.042 0.000 1.059 230 T CA -0.282 61.801 62.100 -0.028 0.000 1.122 230 T CB 1.595 70.444 68.868 -0.033 0.000 0.972 230 T HN 0.650 nan 8.240 nan 0.000 0.545 231 K N 2.213 122.531 120.400 -0.137 0.000 2.059 231 K HA -0.142 4.178 4.320 0.000 0.000 0.212 231 K C -0.856 175.667 176.600 -0.128 0.000 1.050 231 K CA 1.830 57.926 56.287 -0.318 0.000 0.927 231 K CB -1.270 30.866 32.500 -0.607 0.000 0.714 231 K HN 0.478 nan 8.250 nan 0.000 0.447 232 P HA -0.187 nan 4.420 nan 0.000 0.214 232 P C 0.979 178.289 177.300 0.016 0.000 1.163 232 P CA 2.206 65.290 63.100 -0.027 0.000 0.889 232 P CB -0.093 31.587 31.700 -0.033 0.000 0.790 233 A N -1.098 121.731 122.820 0.015 0.000 1.933 233 A HA -0.170 4.150 4.320 0.000 0.000 0.218 233 A C 2.166 179.781 177.584 0.051 0.000 1.175 233 A CA 1.476 53.529 52.037 0.027 0.000 0.628 233 A CB -1.610 17.401 19.000 0.019 0.000 0.814 233 A HN 0.141 nan 8.150 nan 0.000 0.444 234 I N -1.296 119.328 120.570 0.092 0.000 2.546 234 I HA -0.154 4.016 4.170 0.000 0.000 0.255 234 I C 2.623 178.828 176.117 0.146 0.000 1.163 234 I CA 1.016 62.396 61.300 0.133 0.000 1.457 234 I CB -0.232 37.919 38.000 0.252 0.000 1.092 234 I HN 0.344 nan 8.210 nan 0.000 0.434 235 R N 1.266 121.875 120.500 0.181 0.000 2.073 235 R HA -0.094 4.246 4.340 0.000 0.000 0.229 235 R C 2.408 178.751 176.300 0.072 0.000 1.120 235 R CA 1.184 57.380 56.100 0.159 0.000 0.967 235 R CB -0.039 30.354 30.300 0.155 0.000 0.862 235 R HN 0.258 nan 8.270 nan 0.000 0.436 236 R N 0.257 120.788 120.500 0.052 0.000 2.096 236 R HA -0.092 4.248 4.340 0.000 0.000 0.235 236 R C 2.361 178.671 176.300 0.018 0.000 1.127 236 R CA 1.255 57.372 56.100 0.028 0.000 0.968 236 R CB -0.297 30.016 30.300 0.021 0.000 0.861 236 R HN 0.268 nan 8.270 nan 0.000 0.440 237 L N -0.093 121.140 121.223 0.017 0.000 2.141 237 L HA -0.107 4.233 4.340 0.000 0.000 0.209 237 L C 2.526 179.391 176.870 -0.009 0.000 1.094 237 L CA 0.980 55.819 54.840 -0.001 0.000 0.763 237 L CB -0.362 41.693 42.059 -0.007 0.000 0.908 237 L HN 0.229 nan 8.230 nan 0.000 0.437 238 A N -0.559 122.260 122.820 -0.001 0.000 1.970 238 A HA -0.084 4.236 4.320 0.000 0.000 0.216 238 A C 2.297 179.876 177.584 -0.009 0.000 1.170 238 A CA 0.621 52.650 52.037 -0.014 0.000 0.645 238 A CB -0.191 18.797 19.000 -0.020 0.000 0.816 238 A HN 0.179 nan 8.150 nan 0.000 0.447 239 R N -0.073 120.428 120.500 0.002 0.000 2.073 239 R HA -0.106 4.234 4.340 0.000 0.000 0.234 239 R C 2.227 178.524 176.300 -0.004 0.000 1.134 239 R CA 1.693 57.794 56.100 0.002 0.000 0.952 239 R CB -0.877 29.428 30.300 0.008 0.000 0.850 239 R HN 0.659 nan 8.270 nan 0.000 0.433 240 R N 0.187 120.684 120.500 -0.005 0.000 2.105 240 R HA -0.086 4.254 4.340 0.000 0.000 0.239 240 R C 1.988 178.280 176.300 -0.014 0.000 1.135 240 R CA 1.713 57.808 56.100 -0.009 0.000 0.967 240 R CB -0.605 29.689 30.300 -0.010 0.000 0.861 240 R HN 0.329 nan 8.270 nan 0.000 0.442 241 G N -1.090 107.699 108.800 -0.019 0.000 2.708 241 G HA2 0.033 3.993 3.960 0.000 0.000 0.210 241 G HA3 0.033 3.993 3.960 0.000 0.000 0.210 241 G C 0.829 175.717 174.900 -0.021 0.000 1.141 241 G CA 0.459 45.544 45.100 -0.024 0.000 0.788 241 G HN 0.598 nan 8.290 nan 0.000 0.531 242 G N -1.259 107.532 108.800 -0.015 0.000 2.160 242 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 242 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 242 G C 0.205 175.097 174.900 -0.014 0.000 1.008 242 G CA 0.171 45.264 45.100 -0.013 0.000 0.724 242 G HN 0.734 nan 8.290 nan 0.000 0.514 243 V N 0.653 120.557 119.914 -0.017 0.000 2.432 243 V HA 0.315 4.435 4.120 0.000 0.000 0.271 243 V C 1.583 177.670 176.094 -0.012 0.000 1.046 243 V CA 0.696 62.984 62.300 -0.020 0.000 0.945 243 V CB 1.489 33.294 31.823 -0.030 0.000 0.992 243 V HN 0.429 nan 8.190 nan 0.000 0.471 244 K N 4.229 124.622 120.400 -0.011 0.000 2.029 244 K HA 0.106 4.426 4.320 0.000 0.000 0.205 244 K C 1.056 177.655 176.600 -0.002 0.000 1.042 244 K CA 0.647 56.931 56.287 -0.005 0.000 0.949 244 K CB 0.250 32.747 32.500 -0.005 0.000 0.740 244 K HN 0.536 nan 8.250 nan 0.000 0.442 245 R N 0.961 121.456 120.500 -0.008 0.000 2.445 245 R HA 0.413 4.753 4.340 0.000 0.000 0.308 245 R C -1.156 175.130 176.300 -0.023 0.000 0.961 245 R CA -0.411 55.686 56.100 -0.006 0.000 0.862 245 R CB 1.080 31.377 30.300 -0.005 0.000 1.144 245 R HN 0.115 nan 8.270 nan 0.000 0.447 246 I N 1.814 122.371 120.570 -0.021 0.000 2.530 246 I HA 0.242 4.412 4.170 0.000 0.000 0.297 246 I C 0.176 176.250 176.117 -0.072 0.000 1.011 246 I CA -0.733 60.519 61.300 -0.079 0.000 1.107 246 I CB 2.089 40.015 38.000 -0.124 0.000 1.285 246 I HN 0.522 nan 8.210 nan 0.000 0.436 247 S N 3.148 118.777 115.700 -0.119 0.000 2.610 247 S HA 0.323 4.793 4.470 0.000 0.000 0.273 247 S C 1.294 175.843 174.600 -0.084 0.000 1.274 247 S CA -0.037 58.119 58.200 -0.072 0.000 1.023 247 S CB 1.484 64.645 63.200 -0.065 0.000 0.962 247 S HN 0.844 nan 8.310 nan 0.000 0.523 248 G N 2.682 111.509 108.800 0.046 0.000 2.462 248 G HA2 -0.093 3.867 3.960 0.000 0.000 0.220 248 G HA3 -0.093 3.867 3.960 0.000 0.000 0.220 248 G C 1.108 176.088 174.900 0.133 0.000 1.121 248 G CA 0.656 45.859 45.100 0.171 0.000 0.758 248 G HN 0.714 nan 8.290 nan 0.000 0.559 249 L N 0.423 121.656 121.223 0.015 0.000 2.395 249 L HA 0.096 4.436 4.340 0.000 0.000 0.218 249 L C 2.468 179.301 176.870 -0.062 0.000 1.130 249 L CA -0.250 54.591 54.840 0.002 0.000 0.826 249 L CB -0.204 41.849 42.059 -0.009 0.000 0.941 249 L HN 0.087 nan 8.230 nan 0.000 0.451 250 I N -0.304 120.143 120.570 -0.204 0.000 2.226 250 I HA -0.290 3.880 4.170 0.000 0.000 0.245 250 I C 2.492 178.448 176.117 -0.267 0.000 1.100 250 I CA 1.855 62.976 61.300 -0.298 0.000 1.374 250 I CB -1.025 36.696 38.000 -0.465 0.000 1.057 250 I HN 0.236 nan 8.210 nan 0.000 0.413 251 Y N 1.006 121.304 120.300 -0.004 0.000 2.165 251 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 251 Y C 2.624 178.523 175.900 -0.001 0.000 1.155 251 Y CA 1.037 59.135 58.100 -0.003 0.000 1.164 251 Y CB -0.515 37.944 38.460 -0.003 0.000 0.978 251 Y HN 0.131 nan 8.280 nan 0.000 0.513 252 E N 0.210 120.493 120.200 0.139 0.000 2.152 252 E HA -0.166 4.184 4.350 0.000 0.000 0.192 252 E C 2.040 178.664 176.600 0.041 0.000 0.983 252 E CA 0.931 57.380 56.400 0.080 0.000 0.818 252 E CB -0.133 29.607 29.700 0.066 0.000 0.758 252 E HN 0.436 nan 8.360 nan 0.000 0.467 253 E N 0.172 120.380 120.200 0.014 0.000 2.153 253 E HA -0.093 4.257 4.350 0.000 0.000 0.194 253 E C 1.722 178.322 176.600 0.001 0.000 0.988 253 E CA 1.426 57.825 56.400 -0.001 0.000 0.811 253 E CB -0.141 29.545 29.700 -0.024 0.000 0.746 253 E HN 0.090 nan 8.360 nan 0.000 0.466 254 T N 0.164 114.718 114.554 -0.000 0.000 2.896 254 T HA -0.005 4.345 4.350 0.000 0.000 0.263 254 T C 1.724 176.439 174.700 0.026 0.000 1.050 254 T CA 0.959 63.061 62.100 0.003 0.000 1.140 254 T CB -0.110 68.756 68.868 -0.003 0.000 0.877 254 T HN 0.179 nan 8.240 nan 0.000 0.457 255 R N 0.792 121.318 120.500 0.043 0.000 2.081 255 R HA -0.018 4.322 4.340 0.000 0.000 0.235 255 R C 2.875 179.201 176.300 0.042 0.000 1.131 255 R CA 1.332 57.460 56.100 0.046 0.000 0.960 255 R CB -0.823 29.507 30.300 0.050 0.000 0.856 255 R HN 0.422 nan 8.270 nan 0.000 0.436 256 G N 0.889 109.711 108.800 0.036 0.000 2.459 256 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 256 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 256 G C 1.507 176.434 174.900 0.044 0.000 1.183 256 G CA 0.794 45.915 45.100 0.035 0.000 0.776 256 G HN 0.135 nan 8.290 nan 0.000 0.552 257 V N 0.616 120.554 119.914 0.039 0.000 2.332 257 V HA -0.141 3.980 4.120 0.000 0.000 0.248 257 V C 2.711 178.859 176.094 0.090 0.000 1.055 257 V CA 1.777 64.108 62.300 0.051 0.000 1.038 257 V CB -0.312 31.523 31.823 0.019 0.000 0.651 257 V HN 0.366 nan 8.190 nan 0.000 0.450 258 L N 0.117 121.382 121.223 0.071 0.000 2.156 258 L HA -0.083 4.257 4.340 0.000 0.000 0.208 258 L C 2.308 179.266 176.870 0.146 0.000 1.095 258 L CA 2.088 56.992 54.840 0.106 0.000 0.770 258 L CB -0.658 41.436 42.059 0.057 0.000 0.914 258 L HN 0.234 nan 8.230 nan 0.000 0.439 259 K N -0.945 119.512 120.400 0.094 0.000 2.002 259 K HA -0.118 4.203 4.320 0.000 0.000 0.209 259 K C 1.868 178.512 176.600 0.073 0.000 1.048 259 K CA 1.964 58.295 56.287 0.073 0.000 0.930 259 K CB -0.349 32.180 32.500 0.048 0.000 0.714 259 K HN 0.221 nan 8.250 nan 0.000 0.438 260 V N 0.924 120.885 119.914 0.078 0.000 2.343 260 V HA -0.211 3.909 4.120 0.000 0.000 0.247 260 V C 2.049 178.181 176.094 0.063 0.000 1.051 260 V CA 1.940 64.275 62.300 0.059 0.000 1.036 260 V CB -0.653 31.207 31.823 0.062 0.000 0.654 260 V HN 0.346 nan 8.190 nan 0.000 0.451 261 F N 0.431 120.381 119.950 -0.001 0.000 2.065 261 F HA -0.233 4.294 4.527 0.000 0.000 0.298 261 F C 2.070 177.869 175.800 -0.002 0.000 1.112 261 F CA 1.883 59.882 58.000 -0.002 0.000 1.212 261 F CB -0.320 38.677 39.000 -0.005 0.000 0.975 261 F HN 0.024 nan 8.300 nan 0.000 0.476 262 L N 0.077 121.318 121.223 0.030 0.000 2.093 262 L HA -0.202 4.138 4.340 0.000 0.000 0.208 262 L C 2.376 179.187 176.870 -0.100 0.000 1.085 262 L CA 1.625 56.433 54.840 -0.053 0.000 0.755 262 L CB -0.722 41.377 42.059 0.065 0.000 0.904 262 L HN 0.196 nan 8.230 nan 0.000 0.435 263 E N -0.101 120.065 120.200 -0.057 0.000 2.118 263 E HA -0.220 4.130 4.350 0.000 0.000 0.195 263 E C 1.776 178.324 176.600 -0.086 0.000 0.992 263 E CA 1.232 57.601 56.400 -0.051 0.000 0.804 263 E CB -0.180 29.504 29.700 -0.027 0.000 0.741 263 E HN 0.508 nan 8.360 nan 0.000 0.458 264 N N 0.278 118.894 118.700 -0.140 0.000 2.171 264 N HA -0.090 4.650 4.740 0.000 0.000 0.184 264 N C 1.921 177.320 175.510 -0.185 0.000 1.021 264 N CA 0.817 53.771 53.050 -0.159 0.000 0.854 264 N CB -0.194 38.179 38.487 -0.191 0.000 0.994 264 N HN 0.020 nan 8.380 nan 0.000 0.426 265 V N 1.328 121.073 119.914 -0.281 0.000 2.407 265 V HA -0.043 4.077 4.120 0.000 0.000 0.245 265 V C 2.172 178.208 176.094 -0.097 0.000 1.041 265 V CA 0.951 63.119 62.300 -0.221 0.000 1.040 265 V CB -0.358 31.270 31.823 -0.325 0.000 0.671 265 V HN 0.176 nan 8.190 nan 0.000 0.455 266 I N -0.042 120.475 120.570 -0.088 0.000 2.315 266 I HA -0.210 3.960 4.170 0.000 0.000 0.248 266 I C 2.720 178.826 176.117 -0.018 0.000 1.117 266 I CA 1.483 62.761 61.300 -0.037 0.000 1.404 266 I CB -0.416 37.565 38.000 -0.031 0.000 1.071 266 I HN 0.230 nan 8.210 nan 0.000 0.419 267 R N 1.332 121.811 120.500 -0.036 0.000 2.082 267 R HA -0.234 4.106 4.340 0.000 0.000 0.234 267 R C 1.884 178.171 176.300 -0.021 0.000 1.136 267 R CA 2.518 58.600 56.100 -0.030 0.000 0.935 267 R CB -0.263 30.011 30.300 -0.043 0.000 0.842 267 R HN 0.233 nan 8.270 nan 0.000 0.430 268 D N 0.174 120.564 120.400 -0.016 0.000 2.104 268 D HA -0.162 4.478 4.640 0.000 0.000 0.194 268 D C 1.798 178.189 176.300 0.153 0.000 0.994 268 D CA 1.782 55.793 54.000 0.018 0.000 0.830 268 D CB -0.401 40.442 40.800 0.072 0.000 0.959 268 D HN 0.447 nan 8.370 nan 0.000 0.452 269 A N 0.407 123.320 122.820 0.155 0.000 1.859 269 A HA -0.212 4.108 4.320 0.000 0.000 0.217 269 A C 2.511 180.203 177.584 0.179 0.000 1.198 269 A CA 1.901 54.054 52.037 0.193 0.000 0.629 269 A CB -1.047 17.995 19.000 0.071 0.000 0.830 269 A HN 0.158 nan 8.150 nan 0.000 0.446 270 V N -0.145 119.821 119.914 0.087 0.000 2.332 270 V HA -0.253 3.867 4.120 0.000 0.000 0.248 270 V C 2.731 178.857 176.094 0.053 0.000 1.055 270 V CA 2.492 64.829 62.300 0.062 0.000 1.038 270 V CB -1.333 30.505 31.823 0.026 0.000 0.651 270 V HN 0.652 nan 8.190 nan 0.000 0.450 271 T N -1.093 113.464 114.554 0.006 0.000 2.759 271 T HA -0.229 4.122 4.350 0.000 0.000 0.269 271 T C 1.710 176.379 174.700 -0.052 0.000 1.042 271 T CA 1.890 63.950 62.100 -0.067 0.000 1.140 271 T CB -0.377 68.381 68.868 -0.184 0.000 0.864 271 T HN 0.534 nan 8.240 nan 0.000 0.455 272 Y N 1.477 121.810 120.300 0.054 0.000 2.263 272 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 272 Y C 3.007 178.976 175.900 0.115 0.000 1.130 272 Y CA 1.081 59.233 58.100 0.086 0.000 1.179 272 Y CB -0.643 37.886 38.460 0.115 0.000 0.998 272 Y HN 0.176 nan 8.280 nan 0.000 0.532 273 T N -0.213 114.486 114.554 0.242 0.000 2.674 273 T HA -0.205 4.146 4.350 0.000 0.000 0.265 273 T C 1.576 176.350 174.700 0.124 0.000 1.039 273 T CA 1.760 63.956 62.100 0.159 0.000 1.150 273 T CB -0.351 68.581 68.868 0.106 0.000 0.864 273 T HN 0.398 nan 8.240 nan 0.000 0.427 274 E N 0.244 120.503 120.200 0.098 0.000 2.097 274 E HA -0.228 4.122 4.350 0.000 0.000 0.196 274 E C 2.089 178.738 176.600 0.081 0.000 1.000 274 E CA 1.395 57.836 56.400 0.067 0.000 0.804 274 E CB -0.274 29.453 29.700 0.045 0.000 0.740 274 E HN 0.619 nan 8.360 nan 0.000 0.454 275 H N -0.043 119.041 119.070 0.023 0.000 2.518 275 H HA 0.033 4.589 4.556 0.000 0.000 0.289 275 H C 1.165 176.516 175.328 0.038 0.000 1.051 275 H CA 1.204 57.264 56.048 0.019 0.000 1.280 275 H CB 0.166 29.934 29.762 0.010 0.000 1.380 275 H HN 0.119 nan 8.280 nan 0.000 0.566 276 A N 0.179 123.036 122.820 0.062 0.000 2.507 276 A HA 0.195 4.515 4.320 0.000 0.000 0.270 276 A C 0.677 178.255 177.584 -0.011 0.000 1.318 276 A CA -0.126 51.923 52.037 0.020 0.000 0.924 276 A CB -0.244 18.823 19.000 0.112 0.000 1.061 276 A HN 0.466 nan 8.150 nan 0.000 0.516 277 K N -0.256 120.124 120.400 -0.034 0.000 2.948 277 K HA -0.224 4.096 4.320 0.000 0.000 0.253 277 K C 0.286 176.888 176.600 0.003 0.000 0.970 277 K CA 0.928 57.202 56.287 -0.022 0.000 0.716 277 K CB -1.101 31.372 32.500 -0.044 0.000 1.249 277 K HN 0.647 nan 8.250 nan 0.000 0.483 278 R N 0.021 120.535 120.500 0.024 0.000 2.608 278 R HA 0.325 4.665 4.340 0.000 0.000 0.255 278 R C 0.934 177.251 176.300 0.028 0.000 1.086 278 R CA -0.601 55.516 56.100 0.029 0.000 1.125 278 R CB 0.626 30.952 30.300 0.044 0.000 1.193 278 R HN 0.015 nan 8.270 nan 0.000 0.553 279 K N -0.347 120.068 120.400 0.025 0.000 2.477 279 K HA 0.169 4.489 4.320 0.000 0.000 0.208 279 K C -0.613 176.002 176.600 0.025 0.000 1.117 279 K CA 0.213 56.514 56.287 0.022 0.000 1.039 279 K CB 1.551 34.060 32.500 0.016 0.000 0.937 279 K HN 0.429 nan 8.250 nan 0.000 0.570 280 T N 1.468 116.039 114.554 0.029 0.000 2.779 280 T HA 0.271 4.621 4.350 0.000 0.000 0.280 280 T C -0.252 174.469 174.700 0.036 0.000 0.987 280 T CA -0.508 61.608 62.100 0.028 0.000 0.966 280 T CB 2.319 71.202 68.868 0.025 0.000 0.933 280 T HN -0.247 nan 8.240 nan 0.000 0.442 281 V N 4.861 124.794 119.914 0.031 0.000 2.427 281 V HA 0.308 4.428 4.120 0.000 0.000 0.268 281 V C 1.160 177.267 176.094 0.021 0.000 1.046 281 V CA -0.613 61.707 62.300 0.033 0.000 0.970 281 V CB 0.297 32.135 31.823 0.024 0.000 1.001 281 V HN 1.093 nan 8.190 nan 0.000 0.476 282 T N 2.330 116.897 114.554 0.022 0.000 2.902 282 T HA 0.574 4.925 4.350 0.000 0.000 0.280 282 T C 1.302 175.985 174.700 -0.027 0.000 0.992 282 T CA -0.068 62.036 62.100 0.006 0.000 1.015 282 T CB 1.782 70.659 68.868 0.015 0.000 1.044 282 T HN 0.673 nan 8.240 nan 0.000 0.520 283 A N 1.354 124.159 122.820 -0.026 0.000 2.019 283 A HA -0.009 4.311 4.320 0.000 0.000 0.219 283 A C 2.322 179.824 177.584 -0.137 0.000 1.164 283 A CA 1.080 53.083 52.037 -0.056 0.000 0.644 283 A CB -0.886 18.122 19.000 0.014 0.000 0.805 283 A HN 0.768 nan 8.150 nan 0.000 0.449 284 M N 0.289 119.789 119.600 -0.167 0.000 2.108 284 M HA -0.147 4.333 4.480 0.000 0.000 0.261 284 M C 1.450 177.456 176.300 -0.490 0.000 1.066 284 M CA 1.433 56.483 55.300 -0.415 0.000 1.107 284 M CB -1.494 30.920 32.600 -0.310 0.000 1.356 284 M HN 0.386 nan 8.290 nan 0.000 0.406 285 D N -0.039 120.255 120.400 -0.177 0.000 2.133 285 D HA -0.126 4.514 4.640 0.000 0.000 0.195 285 D C 2.226 178.469 176.300 -0.095 0.000 0.997 285 D CA 1.234 55.196 54.000 -0.063 0.000 0.840 285 D CB -0.301 40.538 40.800 0.064 0.000 0.947 285 D HN 0.201 nan 8.370 nan 0.000 0.452 286 V N 0.774 120.622 119.914 -0.109 0.000 2.358 286 V HA -0.182 3.938 4.120 0.000 0.000 0.246 286 V C 2.695 178.708 176.094 -0.136 0.000 1.047 286 V CA 0.911 63.151 62.300 -0.100 0.000 1.035 286 V CB -0.404 31.345 31.823 -0.123 0.000 0.658 286 V HN 0.045 nan 8.190 nan 0.000 0.452 287 V N -0.925 118.855 119.914 -0.224 0.000 2.343 287 V HA -0.289 3.831 4.120 0.000 0.000 0.247 287 V C 2.161 178.118 176.094 -0.229 0.000 1.051 287 V CA 2.162 64.324 62.300 -0.230 0.000 1.036 287 V CB -0.747 30.902 31.823 -0.290 0.000 0.654 287 V HN 0.556 nan 8.190 nan 0.000 0.451 288 Y N 0.185 120.368 120.300 -0.195 0.000 2.181 288 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 288 Y C 2.562 178.352 175.900 -0.184 0.000 1.146 288 Y CA 0.936 58.844 58.100 -0.319 0.000 1.164 288 Y CB -0.487 37.488 38.460 -0.809 0.000 0.982 288 Y HN 0.238 nan 8.280 nan 0.000 0.515 289 A N 0.485 123.317 122.820 0.020 0.000 1.883 289 A HA -0.189 4.131 4.320 0.000 0.000 0.217 289 A C 2.186 179.814 177.584 0.072 0.000 1.186 289 A CA 1.600 53.731 52.037 0.156 0.000 0.624 289 A CB -1.113 17.961 19.000 0.125 0.000 0.822 289 A HN 0.477 nan 8.150 nan 0.000 0.444 290 L N -0.696 120.539 121.223 0.019 0.000 2.079 290 L HA -0.224 4.116 4.340 0.000 0.000 0.210 290 L C 2.656 179.556 176.870 0.051 0.000 1.081 290 L CA 1.995 56.848 54.840 0.023 0.000 0.752 290 L CB -0.413 41.659 42.059 0.021 0.000 0.896 290 L HN 0.511 nan 8.230 nan 0.000 0.433 291 K N 0.317 120.756 120.400 0.065 0.000 2.057 291 K HA -0.179 4.141 4.320 0.000 0.000 0.207 291 K C 2.253 178.902 176.600 0.082 0.000 1.049 291 K CA 1.185 57.520 56.287 0.081 0.000 0.931 291 K CB -0.018 32.547 32.500 0.110 0.000 0.714 291 K HN 0.144 nan 8.250 nan 0.000 0.440 292 R N 0.260 120.823 120.500 0.104 0.000 2.200 292 R HA -0.123 4.217 4.340 0.000 0.000 0.234 292 R C 1.581 177.917 176.300 0.061 0.000 1.127 292 R CA 1.393 57.554 56.100 0.100 0.000 0.989 292 R CB 0.022 30.411 30.300 0.148 0.000 0.869 292 R HN 0.430 nan 8.270 nan 0.000 0.459 293 Q N -1.279 118.551 119.800 0.049 0.000 2.282 293 Q HA 0.128 4.468 4.340 0.000 0.000 0.206 293 Q C 0.446 176.474 176.000 0.046 0.000 0.878 293 Q CA 0.307 56.130 55.803 0.033 0.000 0.944 293 Q CB 1.397 30.138 28.738 0.004 0.000 1.100 293 Q HN 0.470 nan 8.270 nan 0.000 0.509 294 G N 1.967 110.796 108.800 0.048 0.000 2.160 294 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 294 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 294 G C 0.147 175.075 174.900 0.047 0.000 1.022 294 G CA -0.129 44.997 45.100 0.043 0.000 0.741 294 G HN 0.142 nan 8.290 nan 0.000 0.508 295 R N 0.710 121.245 120.500 0.059 0.000 2.903 295 R HA 0.219 4.559 4.340 0.000 0.000 0.363 295 R C 0.334 176.662 176.300 0.047 0.000 1.161 295 R CA -0.173 55.968 56.100 0.068 0.000 1.109 295 R CB -0.212 30.173 30.300 0.141 0.000 1.399 295 R HN 0.275 nan 8.270 nan 0.000 0.587 296 T N 2.175 116.746 114.554 0.027 0.000 2.800 296 T HA -0.027 4.323 4.350 0.000 0.000 0.283 296 T C 0.246 174.948 174.700 0.002 0.000 0.999 296 T CA 0.512 62.631 62.100 0.032 0.000 1.176 296 T CB 0.262 69.147 68.868 0.030 0.000 0.973 296 T HN 0.141 nan 8.240 nan 0.000 0.519 297 L N 5.018 126.288 121.223 0.079 0.000 2.329 297 L HA 0.561 4.901 4.340 0.000 0.000 0.279 297 L C -1.379 175.682 176.870 0.318 0.000 1.014 297 L CA -0.762 54.151 54.840 0.121 0.000 0.814 297 L CB 0.941 43.066 42.059 0.111 0.000 1.257 297 L HN 0.438 nan 8.230 nan 0.000 0.424 298 Y N 3.481 123.845 120.300 0.106 0.000 2.342 298 Y HA 0.608 5.158 4.550 0.000 0.000 0.334 298 Y C 1.102 177.052 175.900 0.084 0.000 1.067 298 Y CA -1.138 57.008 58.100 0.077 0.000 1.128 298 Y CB 1.777 40.261 38.460 0.038 0.000 1.200 298 Y HN 0.757 nan 8.280 nan 0.000 0.464 299 G N 1.966 110.845 108.800 0.132 0.000 2.145 299 G HA2 -0.201 3.759 3.960 0.000 0.000 0.176 299 G HA3 -0.201 3.759 3.960 0.000 0.000 0.176 299 G C -0.704 173.937 174.900 -0.432 0.000 1.013 299 G CA -0.661 44.361 45.100 -0.130 0.000 0.689 299 G HN 0.395 nan 8.290 nan 0.000 0.506 300 F N -0.347 119.599 119.950 -0.007 0.000 2.598 300 F HA 0.779 5.306 4.527 0.000 0.000 0.327 300 F C 0.872 176.643 175.800 -0.048 0.000 1.057 300 F CA 0.084 58.069 58.000 -0.025 0.000 0.957 300 F CB 2.202 41.189 39.000 -0.022 0.000 1.278 300 F HN 0.260 nan 8.300 nan 0.000 0.484 301 G N 0.000 109.066 108.800 0.443 0.000 0.000 301 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 301 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 301 G CA 0.000 45.252 45.100 0.253 0.000 0.000 301 G HN 0.000 nan 8.290 nan 0.000 0.000