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 1p3m_1_F DATA FIRST_RESID 221 DATA SEQUENCE VLRDNIQGIT KPAIRRLARR GGVKRISGLI YEETRGVLKV FLENVIRDAV DATA SEQUENCE TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF GG 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 0.000 176.097 176.094 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 5.726 126.952 121.223 0.005 0.000 2.296 222 L HA 0.827 5.167 4.340 0.000 0.000 0.286 222 L C 0.005 176.879 176.870 0.006 0.000 1.023 222 L CA -0.445 54.398 54.840 0.006 0.000 0.812 222 L CB 1.461 43.524 42.059 0.007 0.000 1.223 222 L HN 0.719 nan 8.230 nan 0.000 0.421 223 R N 1.032 121.536 120.500 0.006 0.000 2.680 223 R HA 0.373 4.713 4.340 0.000 0.000 0.269 223 R C -0.814 175.490 176.300 0.007 0.000 1.026 223 R CA -1.047 55.057 56.100 0.006 0.000 0.889 223 R CB 1.170 31.473 30.300 0.005 0.000 1.241 223 R HN 0.443 nan 8.270 nan 0.000 0.463 224 D N 0.103 120.508 120.400 0.008 0.000 3.018 224 D HA -0.182 4.458 4.640 0.000 0.000 0.224 224 D C 0.357 176.663 176.300 0.009 0.000 1.185 224 D CA 1.234 55.239 54.000 0.008 0.000 0.858 224 D CB -0.495 40.309 40.800 0.006 0.000 1.112 224 D HN 0.668 nan 8.370 nan 0.000 0.415 225 N N -0.303 118.403 118.700 0.010 0.000 2.348 225 N HA -0.160 4.580 4.740 0.000 0.000 0.185 225 N C 1.867 177.386 175.510 0.014 0.000 1.019 225 N CA 0.911 53.967 53.050 0.011 0.000 0.880 225 N CB -0.091 38.403 38.487 0.012 0.000 0.965 225 N HN 0.473 nan 8.380 nan 0.000 0.437 226 I N 1.670 122.250 120.570 0.017 0.000 2.567 226 I HA -0.191 3.979 4.170 0.000 0.000 0.257 226 I C 1.572 177.701 176.117 0.019 0.000 1.184 226 I CA 1.206 62.519 61.300 0.021 0.000 1.451 226 I CB -0.019 37.995 38.000 0.024 0.000 1.089 226 I HN -0.031 nan 8.210 nan 0.000 0.441 227 Q N 0.048 119.856 119.800 0.014 0.000 2.444 227 Q HA 0.171 4.511 4.340 0.000 0.000 0.206 227 Q C 1.956 177.959 176.000 0.005 0.000 0.948 227 Q CA 0.788 56.596 55.803 0.009 0.000 0.946 227 Q CB -0.206 28.534 28.738 0.004 0.000 1.027 227 Q HN 0.591 nan 8.270 nan 0.000 0.513 228 G N -0.020 108.785 108.800 0.009 0.000 2.813 228 G HA2 -0.002 3.958 3.960 0.000 0.000 0.209 228 G HA3 -0.002 3.958 3.960 0.000 0.000 0.209 228 G C 0.585 175.490 174.900 0.009 0.000 1.150 228 G CA -0.085 45.019 45.100 0.007 0.000 0.785 228 G HN 0.138 nan 8.290 nan 0.000 0.535 229 I N 3.081 123.659 120.570 0.014 0.000 2.310 229 I HA 0.187 4.357 4.170 0.000 0.000 0.287 229 I C 1.006 177.132 176.117 0.016 0.000 1.073 229 I CA -0.980 60.331 61.300 0.019 0.000 1.216 229 I CB -0.367 37.650 38.000 0.029 0.000 1.415 229 I HN -0.014 nan 8.210 nan 0.000 0.480 230 T N 1.951 116.506 114.554 0.002 0.000 2.813 230 T HA 0.133 4.483 4.350 0.000 0.000 0.297 230 T C 1.267 175.946 174.700 -0.034 0.000 1.036 230 T CA -0.308 61.777 62.100 -0.024 0.000 1.044 230 T CB 1.639 70.489 68.868 -0.030 0.000 0.993 230 T HN 0.631 nan 8.240 nan 0.000 0.535 231 K N 1.080 121.400 120.400 -0.133 0.000 2.057 231 K HA -0.050 4.271 4.320 0.000 0.000 0.207 231 K C -0.816 175.727 176.600 -0.097 0.000 1.049 231 K CA 1.259 57.367 56.287 -0.299 0.000 0.931 231 K CB -1.227 30.937 32.500 -0.559 0.000 0.714 231 K HN 0.453 nan 8.250 nan 0.000 0.440 232 P HA -0.174 nan 4.420 nan 0.000 0.214 232 P C 1.022 178.337 177.300 0.025 0.000 1.163 232 P CA 2.051 65.144 63.100 -0.012 0.000 0.889 232 P CB -0.088 31.599 31.700 -0.021 0.000 0.790 233 A N -0.427 122.405 122.820 0.020 0.000 1.851 233 A HA -0.226 4.094 4.320 0.000 0.000 0.216 233 A C 2.243 179.860 177.584 0.056 0.000 1.195 233 A CA 1.925 53.980 52.037 0.030 0.000 0.622 233 A CB -1.795 17.218 19.000 0.022 0.000 0.831 233 A HN 0.103 nan 8.150 nan 0.000 0.444 234 I N -0.849 119.778 120.570 0.096 0.000 2.315 234 I HA -0.292 3.878 4.170 0.000 0.000 0.251 234 I C 2.712 178.902 176.117 0.122 0.000 1.125 234 I CA 1.794 63.169 61.300 0.125 0.000 1.392 234 I CB -0.341 37.802 38.000 0.239 0.000 1.065 234 I HN 0.445 nan 8.210 nan 0.000 0.424 235 R N 1.358 121.960 120.500 0.171 0.000 2.066 235 R HA -0.126 4.214 4.340 0.000 0.000 0.232 235 R C 2.464 178.802 176.300 0.063 0.000 1.131 235 R CA 1.261 57.445 56.100 0.141 0.000 0.955 235 R CB -0.114 30.283 30.300 0.162 0.000 0.851 235 R HN 0.241 nan 8.270 nan 0.000 0.432 236 R N 0.351 120.880 120.500 0.048 0.000 2.127 236 R HA -0.115 4.226 4.340 0.000 0.000 0.238 236 R C 2.385 178.693 176.300 0.014 0.000 1.134 236 R CA 1.436 57.551 56.100 0.026 0.000 0.975 236 R CB -0.383 29.929 30.300 0.020 0.000 0.865 236 R HN 0.294 nan 8.270 nan 0.000 0.447 237 L N 0.105 121.336 121.223 0.014 0.000 2.027 237 L HA -0.125 4.215 4.340 0.000 0.000 0.206 237 L C 2.675 179.537 176.870 -0.014 0.000 1.074 237 L CA 1.242 56.079 54.840 -0.005 0.000 0.745 237 L CB -0.556 41.496 42.059 -0.013 0.000 0.898 237 L HN 0.214 nan 8.230 nan 0.000 0.433 238 A N -0.494 122.319 122.820 -0.012 0.000 2.019 238 A HA -0.159 4.161 4.320 0.000 0.000 0.219 238 A C 2.343 179.918 177.584 -0.016 0.000 1.164 238 A CA 1.151 53.173 52.037 -0.025 0.000 0.644 238 A CB -0.346 18.632 19.000 -0.037 0.000 0.805 238 A HN 0.237 nan 8.150 nan 0.000 0.449 239 R N -0.546 119.951 120.500 -0.004 0.000 2.073 239 R HA -0.043 4.297 4.340 0.000 0.000 0.229 239 R C 2.233 178.530 176.300 -0.006 0.000 1.120 239 R CA 1.510 57.609 56.100 -0.002 0.000 0.967 239 R CB -0.621 29.683 30.300 0.006 0.000 0.862 239 R HN 0.650 nan 8.270 nan 0.000 0.436 240 R N 0.198 120.694 120.500 -0.007 0.000 2.189 240 R HA -0.041 4.299 4.340 0.000 0.000 0.218 240 R C 1.762 178.053 176.300 -0.015 0.000 1.074 240 R CA 1.243 57.337 56.100 -0.009 0.000 0.991 240 R CB -0.233 30.062 30.300 -0.009 0.000 0.883 240 R HN 0.249 nan 8.270 nan 0.000 0.457 241 G N -1.153 107.635 108.800 -0.019 0.000 2.920 241 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 241 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 241 G C 0.795 175.682 174.900 -0.021 0.000 1.159 241 G CA 0.326 45.411 45.100 -0.025 0.000 0.784 241 G HN 0.496 nan 8.290 nan 0.000 0.535 242 G N -1.092 107.699 108.800 -0.017 0.000 2.143 242 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 242 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 242 G C 0.225 175.115 174.900 -0.016 0.000 0.981 242 G CA 0.108 45.199 45.100 -0.014 0.000 0.665 242 G HN 0.647 nan 8.290 nan 0.000 0.528 243 V N 0.661 120.564 119.914 -0.020 0.000 2.530 243 V HA 0.362 4.482 4.120 0.000 0.000 0.282 243 V C 1.544 177.628 176.094 -0.016 0.000 1.048 243 V CA 0.956 63.242 62.300 -0.023 0.000 0.997 243 V CB 1.575 33.377 31.823 -0.035 0.000 0.987 243 V HN 0.420 nan 8.190 nan 0.000 0.477 244 K N 3.532 123.923 120.400 -0.014 0.000 2.108 244 K HA 0.182 4.502 4.320 0.000 0.000 0.204 244 K C 0.914 177.510 176.600 -0.007 0.000 1.036 244 K CA 0.187 56.470 56.287 -0.008 0.000 0.965 244 K CB 0.315 32.810 32.500 -0.007 0.000 0.804 244 K HN 0.477 nan 8.250 nan 0.000 0.454 245 R N 0.875 121.367 120.500 -0.013 0.000 2.445 245 R HA 0.447 4.787 4.340 0.000 0.000 0.308 245 R C -1.217 175.065 176.300 -0.030 0.000 0.961 245 R CA -0.308 55.785 56.100 -0.012 0.000 0.862 245 R CB 1.096 31.391 30.300 -0.009 0.000 1.144 245 R HN 0.123 nan 8.270 nan 0.000 0.447 246 I N 1.685 122.237 120.570 -0.030 0.000 2.436 246 I HA 0.298 4.468 4.170 0.000 0.000 0.289 246 I C 0.027 176.099 176.117 -0.074 0.000 1.010 246 I CA -0.925 60.325 61.300 -0.082 0.000 1.098 246 I CB 2.071 39.996 38.000 -0.125 0.000 1.266 246 I HN 0.509 nan 8.210 nan 0.000 0.434 247 S N 3.547 119.183 115.700 -0.106 0.000 2.576 247 S HA 0.203 4.673 4.470 0.000 0.000 0.276 247 S C 1.416 175.979 174.600 -0.062 0.000 1.339 247 S CA 0.148 58.310 58.200 -0.064 0.000 1.039 247 S CB 1.248 64.410 63.200 -0.063 0.000 0.902 247 S HN 0.858 nan 8.310 nan 0.000 0.516 248 G N 3.487 112.314 108.800 0.045 0.000 2.462 248 G HA2 -0.101 3.859 3.960 0.000 0.000 0.220 248 G HA3 -0.101 3.859 3.960 0.000 0.000 0.220 248 G C 1.107 176.098 174.900 0.151 0.000 1.121 248 G CA 0.642 45.841 45.100 0.165 0.000 0.758 248 G HN 0.722 nan 8.290 nan 0.000 0.559 249 L N 0.542 121.787 121.223 0.036 0.000 2.395 249 L HA 0.093 4.433 4.340 0.000 0.000 0.218 249 L C 2.440 179.289 176.870 -0.035 0.000 1.130 249 L CA -0.275 54.580 54.840 0.025 0.000 0.826 249 L CB -0.210 41.852 42.059 0.005 0.000 0.941 249 L HN 0.074 nan 8.230 nan 0.000 0.451 250 I N -0.281 120.184 120.570 -0.174 0.000 2.264 250 I HA -0.311 3.859 4.170 0.000 0.000 0.248 250 I C 2.466 178.442 176.117 -0.235 0.000 1.111 250 I CA 1.898 63.037 61.300 -0.269 0.000 1.382 250 I CB -1.068 36.670 38.000 -0.437 0.000 1.060 250 I HN 0.253 nan 8.210 nan 0.000 0.418 251 Y N 0.983 121.279 120.300 -0.006 0.000 2.128 251 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 251 Y C 2.693 178.590 175.900 -0.004 0.000 1.154 251 Y CA 1.173 59.269 58.100 -0.006 0.000 1.149 251 Y CB -0.492 37.966 38.460 -0.004 0.000 0.976 251 Y HN 0.127 nan 8.280 nan 0.000 0.505 252 E N 0.253 120.543 120.200 0.150 0.000 2.107 252 E HA -0.181 4.169 4.350 0.000 0.000 0.191 252 E C 2.078 178.705 176.600 0.045 0.000 0.982 252 E CA 0.979 57.430 56.400 0.084 0.000 0.809 252 E CB -0.146 29.595 29.700 0.067 0.000 0.756 252 E HN 0.442 nan 8.360 nan 0.000 0.459 253 E N 0.314 120.527 120.200 0.022 0.000 2.085 253 E HA -0.141 4.209 4.350 0.000 0.000 0.194 253 E C 1.907 178.508 176.600 0.002 0.000 0.994 253 E CA 1.929 58.330 56.400 0.002 0.000 0.801 253 E CB -0.234 29.453 29.700 -0.021 0.000 0.743 253 E HN 0.092 nan 8.360 nan 0.000 0.453 254 T N 0.262 114.814 114.554 -0.004 0.000 2.746 254 T HA -0.100 4.250 4.350 0.000 0.000 0.267 254 T C 1.809 176.519 174.700 0.016 0.000 1.039 254 T CA 1.359 63.456 62.100 -0.005 0.000 1.142 254 T CB -0.220 68.640 68.868 -0.012 0.000 0.866 254 T HN 0.186 nan 8.240 nan 0.000 0.444 255 R N 0.494 121.015 120.500 0.037 0.000 2.105 255 R HA -0.067 4.273 4.340 0.000 0.000 0.239 255 R C 2.843 179.164 176.300 0.035 0.000 1.135 255 R CA 1.358 57.481 56.100 0.039 0.000 0.967 255 R CB -0.742 29.586 30.300 0.046 0.000 0.861 255 R HN 0.455 nan 8.270 nan 0.000 0.442 256 G N 0.418 109.237 108.800 0.030 0.000 2.421 256 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 256 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 256 G C 1.469 176.390 174.900 0.035 0.000 1.171 256 G CA 0.673 45.791 45.100 0.030 0.000 0.775 256 G HN 0.135 nan 8.290 nan 0.000 0.543 257 V N 0.770 120.701 119.914 0.028 0.000 2.343 257 V HA -0.139 3.981 4.120 0.000 0.000 0.247 257 V C 2.700 178.830 176.094 0.059 0.000 1.051 257 V CA 1.672 63.992 62.300 0.034 0.000 1.036 257 V CB -0.421 31.406 31.823 0.007 0.000 0.654 257 V HN 0.363 nan 8.190 nan 0.000 0.451 258 L N 0.633 121.880 121.223 0.041 0.000 2.012 258 L HA -0.194 4.146 4.340 0.000 0.000 0.210 258 L C 2.420 179.366 176.870 0.127 0.000 1.073 258 L CA 2.401 57.278 54.840 0.062 0.000 0.748 258 L CB -0.876 41.201 42.059 0.031 0.000 0.891 258 L HN 0.292 nan 8.230 nan 0.000 0.431 259 K N -1.056 119.395 120.400 0.085 0.000 2.074 259 K HA -0.165 4.155 4.320 0.000 0.000 0.209 259 K C 1.834 178.483 176.600 0.081 0.000 1.048 259 K CA 2.070 58.401 56.287 0.074 0.000 0.926 259 K CB -0.189 32.340 32.500 0.048 0.000 0.713 259 K HN 0.316 nan 8.250 nan 0.000 0.444 260 V N 0.869 120.835 119.914 0.087 0.000 2.515 260 V HA -0.193 3.928 4.120 0.000 0.000 0.250 260 V C 1.958 178.114 176.094 0.104 0.000 1.058 260 V CA 1.719 64.065 62.300 0.076 0.000 1.064 260 V CB -0.595 31.269 31.823 0.069 0.000 0.675 260 V HN 0.339 nan 8.190 nan 0.000 0.461 261 F N 0.332 120.283 119.950 0.000 0.000 2.084 261 F HA -0.107 4.420 4.527 0.000 0.000 0.296 261 F C 2.085 177.884 175.800 -0.001 0.000 1.111 261 F CA 1.641 59.641 58.000 -0.001 0.000 1.224 261 F CB -0.206 38.792 39.000 -0.003 0.000 0.991 261 F HN -0.013 nan 8.300 nan 0.000 0.471 262 L N 0.146 121.483 121.223 0.190 0.000 2.079 262 L HA -0.232 4.108 4.340 0.000 0.000 0.210 262 L C 2.423 179.267 176.870 -0.044 0.000 1.081 262 L CA 1.687 56.560 54.840 0.055 0.000 0.752 262 L CB -0.697 41.431 42.059 0.114 0.000 0.896 262 L HN 0.250 nan 8.230 nan 0.000 0.433 263 E N -0.105 120.085 120.200 -0.015 0.000 2.058 263 E HA -0.219 4.132 4.350 0.000 0.000 0.194 263 E C 1.973 178.534 176.600 -0.065 0.000 0.997 263 E CA 1.252 57.636 56.400 -0.027 0.000 0.801 263 E CB 0.007 29.704 29.700 -0.006 0.000 0.746 263 E HN 0.471 nan 8.360 nan 0.000 0.450 264 N N 0.129 118.770 118.700 -0.098 0.000 2.120 264 N HA -0.134 4.606 4.740 0.000 0.000 0.188 264 N C 1.922 177.340 175.510 -0.155 0.000 1.024 264 N CA 1.064 54.042 53.050 -0.120 0.000 0.852 264 N CB -0.142 38.268 38.487 -0.128 0.000 1.003 264 N HN 0.043 nan 8.380 nan 0.000 0.424 265 V N 1.863 121.625 119.914 -0.253 0.000 2.346 265 V HA -0.076 4.044 4.120 0.000 0.000 0.244 265 V C 2.389 178.418 176.094 -0.108 0.000 1.037 265 V CA 0.868 63.031 62.300 -0.228 0.000 1.029 265 V CB -0.337 31.252 31.823 -0.392 0.000 0.663 265 V HN 0.174 nan 8.190 nan 0.000 0.454 266 I N 0.229 120.744 120.570 -0.092 0.000 2.163 266 I HA -0.321 3.849 4.170 0.000 0.000 0.243 266 I C 2.783 178.888 176.117 -0.019 0.000 1.085 266 I CA 2.132 63.408 61.300 -0.040 0.000 1.347 266 I CB -0.549 37.434 38.000 -0.028 0.000 1.044 266 I HN 0.301 nan 8.210 nan 0.000 0.408 267 R N 1.272 121.753 120.500 -0.031 0.000 2.115 267 R HA -0.261 4.080 4.340 0.000 0.000 0.239 267 R C 1.845 178.133 176.300 -0.020 0.000 1.133 267 R CA 2.718 58.803 56.100 -0.025 0.000 0.935 267 R CB -0.311 29.967 30.300 -0.036 0.000 0.853 267 R HN 0.304 nan 8.270 nan 0.000 0.433 268 D N 0.054 120.444 120.400 -0.017 0.000 2.117 268 D HA -0.088 4.552 4.640 0.000 0.000 0.198 268 D C 1.817 178.186 176.300 0.115 0.000 0.982 268 D CA 1.560 55.562 54.000 0.003 0.000 0.828 268 D CB -0.335 40.489 40.800 0.039 0.000 0.967 268 D HN 0.447 nan 8.370 nan 0.000 0.464 269 A N 0.447 123.341 122.820 0.125 0.000 1.873 269 A HA -0.189 4.131 4.320 0.000 0.000 0.218 269 A C 2.413 180.091 177.584 0.157 0.000 1.193 269 A CA 1.609 53.748 52.037 0.171 0.000 0.629 269 A CB -0.900 18.137 19.000 0.062 0.000 0.826 269 A HN 0.169 nan 8.150 nan 0.000 0.447 270 V N -0.399 119.561 119.914 0.076 0.000 2.515 270 V HA -0.178 3.942 4.120 0.000 0.000 0.250 270 V C 2.648 178.772 176.094 0.049 0.000 1.058 270 V CA 2.234 64.568 62.300 0.058 0.000 1.064 270 V CB -1.173 30.665 31.823 0.026 0.000 0.675 270 V HN 0.613 nan 8.190 nan 0.000 0.461 271 T N -0.854 113.702 114.554 0.003 0.000 2.746 271 T HA -0.212 4.138 4.350 0.000 0.000 0.267 271 T C 1.749 176.423 174.700 -0.043 0.000 1.039 271 T CA 1.798 63.861 62.100 -0.061 0.000 1.142 271 T CB -0.373 68.392 68.868 -0.171 0.000 0.866 271 T HN 0.498 nan 8.240 nan 0.000 0.444 272 Y N 1.669 122.006 120.300 0.062 0.000 2.224 272 Y HA -0.185 4.365 4.550 0.000 0.000 0.289 272 Y C 2.991 178.966 175.900 0.125 0.000 1.146 272 Y CA 1.296 59.454 58.100 0.097 0.000 1.182 272 Y CB -0.637 37.895 38.460 0.121 0.000 0.983 272 Y HN 0.217 nan 8.280 nan 0.000 0.524 273 T N -0.461 114.233 114.554 0.233 0.000 2.674 273 T HA -0.190 4.160 4.350 0.000 0.000 0.265 273 T C 1.577 176.343 174.700 0.111 0.000 1.039 273 T CA 1.676 63.868 62.100 0.153 0.000 1.150 273 T CB -0.325 68.603 68.868 0.100 0.000 0.864 273 T HN 0.401 nan 8.240 nan 0.000 0.427 274 E N 0.218 120.470 120.200 0.086 0.000 2.077 274 E HA -0.210 4.141 4.350 0.000 0.000 0.193 274 E C 2.164 178.792 176.600 0.046 0.000 0.989 274 E CA 1.271 57.701 56.400 0.050 0.000 0.800 274 E CB -0.273 29.447 29.700 0.035 0.000 0.746 274 E HN 0.588 nan 8.360 nan 0.000 0.452 275 H N 0.592 119.673 119.070 0.019 0.000 2.390 275 H HA -0.080 4.476 4.556 0.000 0.000 0.298 275 H C 1.572 176.923 175.328 0.038 0.000 1.106 275 H CA 1.747 57.805 56.048 0.017 0.000 1.297 275 H CB -0.033 29.733 29.762 0.007 0.000 1.375 275 H HN 0.137 nan 8.280 nan 0.000 0.509 276 A N 0.071 122.921 122.820 0.050 0.000 2.259 276 A HA 0.085 4.405 4.320 0.000 0.000 0.208 276 A C 0.892 178.463 177.584 -0.021 0.000 1.201 276 A CA 0.524 52.576 52.037 0.025 0.000 0.824 276 A CB -0.371 18.701 19.000 0.121 0.000 0.838 276 A HN 0.583 nan 8.150 nan 0.000 0.485 277 K N -1.118 119.254 120.400 -0.047 0.000 3.020 277 K HA -0.206 4.114 4.320 0.000 0.000 0.266 277 K C 0.095 176.691 176.600 -0.005 0.000 1.067 277 K CA 1.046 57.312 56.287 -0.036 0.000 0.780 277 K CB -1.134 31.332 32.500 -0.057 0.000 1.220 277 K HN 0.659 nan 8.250 nan 0.000 0.483 278 R N 0.212 120.721 120.500 0.016 0.000 2.607 278 R HA 0.306 4.646 4.340 0.000 0.000 0.261 278 R C 1.024 177.338 176.300 0.023 0.000 1.051 278 R CA -0.606 55.508 56.100 0.023 0.000 1.110 278 R CB 0.593 30.916 30.300 0.038 0.000 1.158 278 R HN 0.010 nan 8.270 nan 0.000 0.543 279 K N -0.163 120.249 120.400 0.020 0.000 2.380 279 K HA 0.129 4.449 4.320 0.000 0.000 0.198 279 K C -0.342 176.271 176.600 0.021 0.000 1.070 279 K CA 0.398 56.696 56.287 0.018 0.000 1.040 279 K CB 1.167 33.674 32.500 0.012 0.000 0.903 279 K HN 0.449 nan 8.250 nan 0.000 0.549 280 T N 1.853 116.422 114.554 0.024 0.000 2.756 280 T HA 0.215 4.565 4.350 0.000 0.000 0.290 280 T C -0.167 174.551 174.700 0.030 0.000 0.985 280 T CA -0.457 61.658 62.100 0.024 0.000 0.955 280 T CB 1.870 70.751 68.868 0.021 0.000 0.930 280 T HN -0.240 nan 8.240 nan 0.000 0.451 281 V N 5.531 125.461 119.914 0.027 0.000 2.450 281 V HA 0.162 4.282 4.120 0.000 0.000 0.281 281 V C 1.331 177.436 176.094 0.019 0.000 1.019 281 V CA -0.167 62.151 62.300 0.030 0.000 1.062 281 V CB -0.254 31.581 31.823 0.021 0.000 0.979 281 V HN 1.063 nan 8.190 nan 0.000 0.477 282 T N 2.582 117.148 114.554 0.020 0.000 2.902 282 T HA 0.584 4.934 4.350 0.000 0.000 0.280 282 T C 1.264 175.945 174.700 -0.031 0.000 0.992 282 T CA -0.139 61.963 62.100 0.002 0.000 1.015 282 T CB 1.777 70.650 68.868 0.009 0.000 1.044 282 T HN 0.658 nan 8.240 nan 0.000 0.520 283 A N 1.098 123.898 122.820 -0.033 0.000 2.019 283 A HA 0.021 4.342 4.320 0.000 0.000 0.219 283 A C 2.278 179.776 177.584 -0.143 0.000 1.164 283 A CA 0.961 52.963 52.037 -0.059 0.000 0.644 283 A CB -0.837 18.184 19.000 0.034 0.000 0.805 283 A HN 0.757 nan 8.150 nan 0.000 0.449 284 M N -0.082 119.404 119.600 -0.190 0.000 2.200 284 M HA -0.081 4.399 4.480 0.000 0.000 0.265 284 M C 1.347 177.321 176.300 -0.543 0.000 1.066 284 M CA 1.118 56.138 55.300 -0.467 0.000 1.127 284 M CB -1.338 31.009 32.600 -0.423 0.000 1.379 284 M HN 0.346 nan 8.290 nan 0.000 0.420 285 D N 0.144 120.429 120.400 -0.191 0.000 2.116 285 D HA -0.134 4.506 4.640 0.000 0.000 0.193 285 D C 2.193 178.455 176.300 -0.064 0.000 0.998 285 D CA 1.263 55.243 54.000 -0.033 0.000 0.836 285 D CB -0.181 40.661 40.800 0.069 0.000 0.951 285 D HN 0.162 nan 8.370 nan 0.000 0.449 286 V N 0.631 120.485 119.914 -0.101 0.000 2.427 286 V HA -0.163 3.957 4.120 0.000 0.000 0.248 286 V C 2.590 178.605 176.094 -0.132 0.000 1.051 286 V CA 0.861 63.102 62.300 -0.100 0.000 1.048 286 V CB -0.214 31.529 31.823 -0.132 0.000 0.666 286 V HN 0.050 nan 8.190 nan 0.000 0.456 287 V N -1.235 118.546 119.914 -0.222 0.000 2.548 287 V HA -0.220 3.900 4.120 0.000 0.000 0.249 287 V C 2.052 178.048 176.094 -0.163 0.000 1.055 287 V CA 1.753 63.933 62.300 -0.201 0.000 1.065 287 V CB -0.707 30.968 31.823 -0.247 0.000 0.681 287 V HN 0.567 nan 8.190 nan 0.000 0.462 288 Y N 0.099 120.287 120.300 -0.186 0.000 2.220 288 Y HA -0.107 4.443 4.550 0.000 0.000 0.291 288 Y C 2.566 178.376 175.900 -0.151 0.000 1.129 288 Y CA 0.739 58.646 58.100 -0.321 0.000 1.161 288 Y CB -0.272 37.665 38.460 -0.871 0.000 0.997 288 Y HN 0.238 nan 8.280 nan 0.000 0.522 289 A N 0.083 122.969 122.820 0.110 0.000 1.969 289 A HA -0.120 4.200 4.320 0.000 0.000 0.218 289 A C 2.123 179.754 177.584 0.078 0.000 1.169 289 A CA 1.140 53.299 52.037 0.204 0.000 0.635 289 A CB -0.857 18.247 19.000 0.173 0.000 0.810 289 A HN 0.466 nan 8.150 nan 0.000 0.445 290 L N -0.871 120.367 121.223 0.025 0.000 2.072 290 L HA -0.134 4.206 4.340 0.000 0.000 0.205 290 L C 2.614 179.512 176.870 0.047 0.000 1.079 290 L CA 1.709 56.555 54.840 0.009 0.000 0.752 290 L CB -0.332 41.729 42.059 0.004 0.000 0.906 290 L HN 0.423 nan 8.230 nan 0.000 0.436 291 K N 0.196 120.639 120.400 0.072 0.000 2.097 291 K HA -0.165 4.155 4.320 0.000 0.000 0.206 291 K C 2.268 178.917 176.600 0.081 0.000 1.049 291 K CA 1.051 57.389 56.287 0.086 0.000 0.933 291 K CB 0.069 32.637 32.500 0.114 0.000 0.717 291 K HN 0.182 nan 8.250 nan 0.000 0.442 292 R N 0.344 120.904 120.500 0.101 0.000 2.105 292 R HA -0.150 4.190 4.340 0.000 0.000 0.239 292 R C 1.571 177.904 176.300 0.055 0.000 1.135 292 R CA 1.612 57.769 56.100 0.096 0.000 0.967 292 R CB -0.091 30.294 30.300 0.143 0.000 0.861 292 R HN 0.383 nan 8.270 nan 0.000 0.442 293 Q N -0.605 119.219 119.800 0.040 0.000 2.222 293 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 293 Q C 0.230 176.250 176.000 0.033 0.000 0.877 293 Q CA 0.184 55.999 55.803 0.019 0.000 0.958 293 Q CB 1.171 29.897 28.738 -0.020 0.000 1.075 293 Q HN 0.466 nan 8.270 nan 0.000 0.483 294 G N 2.223 111.048 108.800 0.042 0.000 2.338 294 G HA2 -0.278 3.682 3.960 0.000 0.000 0.296 294 G HA3 -0.278 3.682 3.960 0.000 0.000 0.296 294 G C 0.115 175.046 174.900 0.050 0.000 1.040 294 G CA 0.043 45.169 45.100 0.043 0.000 1.004 294 G HN 0.226 nan 8.290 nan 0.000 0.509 295 R N 0.138 120.673 120.500 0.058 0.000 2.688 295 R HA 0.136 4.476 4.340 0.000 0.000 0.396 295 R C 0.486 176.823 176.300 0.062 0.000 1.081 295 R CA 0.031 56.176 56.100 0.075 0.000 1.093 295 R CB -0.258 30.125 30.300 0.138 0.000 1.338 295 R HN 0.342 nan 8.270 nan 0.000 0.613 296 T N 1.855 116.438 114.554 0.049 0.000 2.819 296 T HA -0.075 4.275 4.350 0.000 0.000 0.282 296 T C 0.285 175.021 174.700 0.060 0.000 1.013 296 T CA 0.416 62.557 62.100 0.068 0.000 1.159 296 T CB 0.450 69.362 68.868 0.073 0.000 1.007 296 T HN 0.074 nan 8.240 nan 0.000 0.514 297 L N 5.234 126.538 121.223 0.135 0.000 2.305 297 L HA 0.467 4.808 4.340 0.000 0.000 0.284 297 L C -1.241 175.851 176.870 0.370 0.000 1.013 297 L CA -0.830 54.120 54.840 0.183 0.000 0.819 297 L CB 0.581 42.726 42.059 0.142 0.000 1.227 297 L HN 0.477 nan 8.230 nan 0.000 0.417 298 Y N 4.113 124.478 120.300 0.108 0.000 2.308 298 Y HA 0.605 5.155 4.550 0.000 0.000 0.329 298 Y C 1.279 177.234 175.900 0.092 0.000 1.111 298 Y CA -0.686 57.461 58.100 0.078 0.000 1.179 298 Y CB 1.693 40.178 38.460 0.042 0.000 1.201 298 Y HN 0.757 nan 8.280 nan 0.000 0.483 299 G N 1.646 110.534 108.800 0.147 0.000 2.296 299 G HA2 -0.222 3.738 3.960 0.000 0.000 0.188 299 G HA3 -0.222 3.738 3.960 0.000 0.000 0.188 299 G C -0.010 174.670 174.900 -0.367 0.000 1.000 299 G CA -0.427 44.608 45.100 -0.108 0.000 0.672 299 G HN 0.447 nan 8.290 nan 0.000 0.483 300 F N 1.121 121.067 119.950 -0.007 0.000 2.835 300 F HA 0.539 5.066 4.527 0.000 0.000 0.342 300 F C 1.491 177.249 175.800 -0.069 0.000 1.202 300 F CA 0.343 58.322 58.000 -0.034 0.000 1.240 300 F CB 1.416 40.396 39.000 -0.033 0.000 1.005 300 F HN 0.749 nan 8.300 nan 0.000 0.507 301 G N -0.420 108.399 108.800 0.031 0.000 2.159 301 G HA2 0.279 4.239 3.960 0.000 0.000 0.170 301 G HA3 0.279 4.239 3.960 0.000 0.000 0.170 301 G C 0.373 175.247 174.900 -0.044 0.000 1.007 301 G CA -0.150 44.937 45.100 -0.021 0.000 0.672 301 G HN 1.152 nan 8.290 nan 0.000 0.507 302 G N 0.000 108.787 108.800 -0.022 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 45.079 45.100 -0.035 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925