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 1u35_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 0.003 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 3.349 123.265 119.914 0.003 0.000 3.677 221 V HA -0.167 3.953 4.120 0.000 0.000 0.479 221 V C -0.482 175.614 176.094 0.004 0.000 0.682 221 V CA 0.683 62.985 62.300 0.004 0.000 1.977 221 V CB -1.129 30.696 31.823 0.003 0.000 2.402 221 V HN 0.343 nan 8.190 nan 0.000 0.501 222 L N 5.997 127.222 121.223 0.004 0.000 2.360 222 L HA 0.635 4.975 4.340 0.000 0.000 0.276 222 L C 0.563 177.436 176.870 0.005 0.000 1.121 222 L CA 0.305 55.148 54.840 0.005 0.000 0.845 222 L CB 0.821 42.884 42.059 0.006 0.000 1.143 222 L HN 0.612 nan 8.230 nan 0.000 0.452 223 R N 1.563 122.066 120.500 0.006 0.000 2.604 223 R HA 0.183 4.523 4.340 0.000 0.000 0.281 223 R C -0.836 175.468 176.300 0.007 0.000 1.020 223 R CA -0.921 55.183 56.100 0.006 0.000 0.899 223 R CB 1.577 31.880 30.300 0.005 0.000 1.205 223 R HN 0.577 nan 8.270 nan 0.000 0.450 224 D N 1.232 121.637 120.400 0.008 0.000 2.692 224 D HA -0.207 4.433 4.640 0.000 0.000 0.233 224 D C 0.079 176.385 176.300 0.011 0.000 1.172 224 D CA 0.755 54.761 54.000 0.010 0.000 0.636 224 D CB -0.448 40.357 40.800 0.009 0.000 1.028 224 D HN 0.516 nan 8.370 nan 0.000 0.419 225 N N -0.162 118.545 118.700 0.012 0.000 2.467 225 N HA -0.030 4.710 4.740 0.000 0.000 0.184 225 N C 1.747 177.266 175.510 0.016 0.000 1.106 225 N CA 0.036 53.093 53.050 0.012 0.000 0.892 225 N CB 0.140 38.634 38.487 0.012 0.000 0.969 225 N HN 0.445 nan 8.380 nan 0.000 0.454 226 I N 1.523 122.105 120.570 0.019 0.000 2.614 226 I HA -0.156 4.014 4.170 0.000 0.000 0.258 226 I C 1.719 177.849 176.117 0.023 0.000 1.189 226 I CA 1.104 62.418 61.300 0.024 0.000 1.462 226 I CB 0.040 38.056 38.000 0.027 0.000 1.092 226 I HN -0.069 nan 8.210 nan 0.000 0.442 227 Q N 0.217 120.028 119.800 0.017 0.000 2.515 227 Q HA 0.073 4.413 4.340 0.000 0.000 0.212 227 Q C 2.064 178.069 176.000 0.008 0.000 0.970 227 Q CA 0.906 56.717 55.803 0.013 0.000 0.941 227 Q CB -0.514 28.229 28.738 0.009 0.000 0.998 227 Q HN 0.614 nan 8.270 nan 0.000 0.518 228 G N 0.213 109.020 108.800 0.011 0.000 2.511 228 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 228 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 228 G C 0.732 175.637 174.900 0.009 0.000 1.133 228 G CA -0.140 44.965 45.100 0.008 0.000 0.792 228 G HN 0.204 nan 8.290 nan 0.000 0.539 229 I N 3.613 124.193 120.570 0.017 0.000 2.270 229 I HA 0.136 4.306 4.170 0.000 0.000 0.300 229 I C 1.200 177.327 176.117 0.017 0.000 1.186 229 I CA -0.880 60.433 61.300 0.022 0.000 1.431 229 I CB -1.247 36.774 38.000 0.035 0.000 1.485 229 I HN -0.005 nan 8.210 nan 0.000 0.650 230 T N 1.064 115.616 114.554 -0.003 0.000 2.813 230 T HA 0.144 4.494 4.350 0.000 0.000 0.297 230 T C 1.314 175.973 174.700 -0.067 0.000 1.036 230 T CA -0.483 61.596 62.100 -0.035 0.000 1.044 230 T CB 1.688 70.530 68.868 -0.043 0.000 0.993 230 T HN 0.597 nan 8.240 nan 0.000 0.535 231 K N 1.192 121.486 120.400 -0.178 0.000 2.044 231 K HA -0.085 4.235 4.320 0.000 0.000 0.210 231 K C -0.832 175.611 176.600 -0.260 0.000 1.049 231 K CA 1.487 57.514 56.287 -0.432 0.000 0.927 231 K CB -1.302 30.779 32.500 -0.697 0.000 0.713 231 K HN 0.454 nan 8.250 nan 0.000 0.443 232 P HA -0.185 nan 4.420 nan 0.000 0.215 232 P C 1.010 178.293 177.300 -0.029 0.000 1.157 232 P CA 2.075 65.125 63.100 -0.083 0.000 0.874 232 P CB -0.114 31.549 31.700 -0.062 0.000 0.790 233 A N -0.292 122.516 122.820 -0.020 0.000 1.849 233 A HA -0.231 4.089 4.320 0.000 0.000 0.217 233 A C 2.235 179.841 177.584 0.037 0.000 1.202 233 A CA 2.039 54.081 52.037 0.008 0.000 0.629 233 A CB -1.793 17.212 19.000 0.009 0.000 0.834 233 A HN 0.109 nan 8.150 nan 0.000 0.447 234 I N -0.970 119.642 120.570 0.070 0.000 2.315 234 I HA -0.329 3.841 4.170 0.000 0.000 0.251 234 I C 2.801 179.004 176.117 0.143 0.000 1.125 234 I CA 1.665 63.042 61.300 0.129 0.000 1.392 234 I CB -0.391 37.764 38.000 0.258 0.000 1.065 234 I HN 0.323 nan 8.210 nan 0.000 0.424 235 R N 0.372 120.966 120.500 0.156 0.000 2.066 235 R HA -0.107 4.233 4.340 0.000 0.000 0.232 235 R C 2.519 178.860 176.300 0.068 0.000 1.131 235 R CA 1.254 57.438 56.100 0.139 0.000 0.955 235 R CB -0.225 30.139 30.300 0.107 0.000 0.851 235 R HN 0.326 nan 8.270 nan 0.000 0.432 236 R N 0.501 121.028 120.500 0.044 0.000 2.083 236 R HA -0.133 4.207 4.340 0.000 0.000 0.237 236 R C 2.388 178.702 176.300 0.023 0.000 1.137 236 R CA 1.416 57.532 56.100 0.027 0.000 0.951 236 R CB -0.516 29.794 30.300 0.018 0.000 0.851 236 R HN 0.209 nan 8.270 nan 0.000 0.434 237 L N 0.125 121.363 121.223 0.025 0.000 2.043 237 L HA -0.221 4.119 4.340 0.000 0.000 0.212 237 L C 2.659 179.534 176.870 0.008 0.000 1.075 237 L CA 1.427 56.274 54.840 0.012 0.000 0.752 237 L CB -0.588 41.477 42.059 0.009 0.000 0.891 237 L HN 0.289 nan 8.230 nan 0.000 0.432 238 A N -0.583 122.249 122.820 0.020 0.000 1.969 238 A HA -0.146 4.174 4.320 0.000 0.000 0.218 238 A C 2.335 179.924 177.584 0.008 0.000 1.169 238 A CA 1.057 53.099 52.037 0.009 0.000 0.635 238 A CB -0.308 18.702 19.000 0.017 0.000 0.810 238 A HN 0.247 nan 8.150 nan 0.000 0.445 239 R N -0.427 120.082 120.500 0.015 0.000 2.075 239 R HA -0.063 4.277 4.340 0.000 0.000 0.232 239 R C 2.245 178.548 176.300 0.004 0.000 1.126 239 R CA 1.529 57.635 56.100 0.011 0.000 0.963 239 R CB -0.693 29.616 30.300 0.015 0.000 0.858 239 R HN 0.678 nan 8.270 nan 0.000 0.435 240 R N 0.378 120.880 120.500 0.003 0.000 2.148 240 R HA -0.051 4.289 4.340 0.000 0.000 0.227 240 R C 1.850 178.146 176.300 -0.006 0.000 1.103 240 R CA 1.397 57.497 56.100 -0.001 0.000 0.983 240 R CB -0.355 29.945 30.300 -0.000 0.000 0.874 240 R HN 0.258 nan 8.270 nan 0.000 0.451 241 G N -1.033 107.762 108.800 -0.009 0.000 2.848 241 G HA2 0.086 4.046 3.960 0.000 0.000 0.208 241 G HA3 0.086 4.046 3.960 0.000 0.000 0.208 241 G C 0.851 175.744 174.900 -0.013 0.000 1.152 241 G CA 0.381 45.472 45.100 -0.015 0.000 0.789 241 G HN 0.546 nan 8.290 nan 0.000 0.531 242 G N -1.334 107.462 108.800 -0.008 0.000 2.157 242 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 242 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 242 G C 0.219 175.115 174.900 -0.007 0.000 0.979 242 G CA 0.117 45.213 45.100 -0.007 0.000 0.650 242 G HN 0.730 nan 8.290 nan 0.000 0.529 243 V N 0.786 120.696 119.914 -0.006 0.000 2.498 243 V HA 0.426 4.546 4.120 0.000 0.000 0.279 243 V C 1.464 177.558 176.094 -0.000 0.000 1.048 243 V CA 0.781 63.076 62.300 -0.007 0.000 0.967 243 V CB 1.626 33.441 31.823 -0.013 0.000 0.988 243 V HN 0.370 nan 8.190 nan 0.000 0.473 244 K N 3.845 124.244 120.400 -0.001 0.000 2.308 244 K HA 0.243 4.563 4.320 0.000 0.000 0.197 244 K C 0.629 177.233 176.600 0.007 0.000 1.049 244 K CA 0.298 56.587 56.287 0.004 0.000 0.991 244 K CB 0.433 32.934 32.500 0.001 0.000 0.836 244 K HN 0.556 nan 8.250 nan 0.000 0.500 245 R N 0.776 121.277 120.500 0.001 0.000 2.673 245 R HA 0.438 4.778 4.340 0.000 0.000 0.281 245 R C -1.173 175.120 176.300 -0.011 0.000 0.991 245 R CA -0.627 55.475 56.100 0.003 0.000 0.896 245 R CB 1.948 32.248 30.300 0.000 0.000 1.201 245 R HN 0.051 nan 8.270 nan 0.000 0.457 246 I N 1.237 121.803 120.570 -0.008 0.000 2.439 246 I HA 0.147 4.317 4.170 0.000 0.000 0.285 246 I C 0.629 176.698 176.117 -0.080 0.000 1.021 246 I CA -0.669 60.594 61.300 -0.062 0.000 1.091 246 I CB 2.003 39.958 38.000 -0.074 0.000 1.242 246 I HN 0.504 nan 8.210 nan 0.000 0.439 247 S N 3.851 119.487 115.700 -0.107 0.000 2.560 247 S HA 0.072 4.542 4.470 0.000 0.000 0.276 247 S C 1.469 175.991 174.600 -0.131 0.000 1.350 247 S CA 0.515 58.661 58.200 -0.089 0.000 1.024 247 S CB 1.102 64.249 63.200 -0.087 0.000 0.864 247 S HN 0.856 nan 8.310 nan 0.000 0.536 248 G N 2.276 111.053 108.800 -0.038 0.000 2.484 248 G HA2 0.010 3.970 3.960 0.000 0.000 0.218 248 G HA3 0.010 3.970 3.960 0.000 0.000 0.218 248 G C 1.049 175.940 174.900 -0.014 0.000 1.130 248 G CA 0.296 45.416 45.100 0.033 0.000 0.784 248 G HN 0.695 nan 8.290 nan 0.000 0.543 249 L N 0.926 122.110 121.223 -0.065 0.000 2.612 249 L HA 0.207 4.547 4.340 0.000 0.000 0.230 249 L C 2.068 178.864 176.870 -0.123 0.000 1.140 249 L CA -0.448 54.359 54.840 -0.055 0.000 0.896 249 L CB -0.006 42.032 42.059 -0.035 0.000 1.065 249 L HN 0.100 nan 8.230 nan 0.000 0.447 250 I N -0.577 119.822 120.570 -0.285 0.000 2.193 250 I HA -0.260 3.910 4.170 0.000 0.000 0.240 250 I C 2.378 178.316 176.117 -0.299 0.000 1.084 250 I CA 1.767 62.857 61.300 -0.349 0.000 1.365 250 I CB -0.946 36.742 38.000 -0.521 0.000 1.064 250 I HN 0.244 nan 8.210 nan 0.000 0.410 251 Y N 1.252 121.550 120.300 -0.004 0.000 2.096 251 Y HA -0.278 4.272 4.550 0.000 0.000 0.278 251 Y C 2.703 178.602 175.900 -0.002 0.000 1.192 251 Y CA 1.344 59.442 58.100 -0.004 0.000 1.143 251 Y CB -0.561 37.898 38.460 -0.002 0.000 0.963 251 Y HN 0.195 nan 8.280 nan 0.000 0.505 252 E N 0.156 120.422 120.200 0.110 0.000 2.072 252 E HA -0.173 4.177 4.350 0.000 0.000 0.190 252 E C 2.101 178.718 176.600 0.029 0.000 0.982 252 E CA 1.034 57.474 56.400 0.067 0.000 0.803 252 E CB -0.219 29.513 29.700 0.053 0.000 0.755 252 E HN 0.461 nan 8.360 nan 0.000 0.453 253 E N 0.470 120.668 120.200 -0.003 0.000 2.070 253 E HA -0.153 4.197 4.350 0.000 0.000 0.197 253 E C 1.947 178.541 176.600 -0.010 0.000 1.004 253 E CA 2.086 58.476 56.400 -0.017 0.000 0.805 253 E CB -0.346 29.327 29.700 -0.045 0.000 0.744 253 E HN 0.073 nan 8.360 nan 0.000 0.451 254 T N 0.331 114.876 114.554 -0.014 0.000 2.746 254 T HA -0.107 4.243 4.350 0.000 0.000 0.267 254 T C 1.806 176.517 174.700 0.019 0.000 1.039 254 T CA 1.473 63.570 62.100 -0.004 0.000 1.142 254 T CB -0.222 68.645 68.868 -0.001 0.000 0.866 254 T HN 0.205 nan 8.240 nan 0.000 0.444 255 R N 0.469 120.991 120.500 0.038 0.000 2.120 255 R HA -0.016 4.324 4.340 0.000 0.000 0.234 255 R C 2.828 179.150 176.300 0.036 0.000 1.123 255 R CA 1.152 57.277 56.100 0.042 0.000 0.975 255 R CB -0.687 29.642 30.300 0.048 0.000 0.866 255 R HN 0.428 nan 8.270 nan 0.000 0.446 256 G N 0.797 109.614 108.800 0.029 0.000 2.480 256 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 256 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 256 G C 1.475 176.395 174.900 0.033 0.000 1.200 256 G CA 0.812 45.928 45.100 0.027 0.000 0.782 256 G HN 0.129 nan 8.290 nan 0.000 0.554 257 V N 0.720 120.649 119.914 0.025 0.000 2.324 257 V HA -0.176 3.944 4.120 0.000 0.000 0.250 257 V C 2.750 178.879 176.094 0.059 0.000 1.060 257 V CA 1.885 64.203 62.300 0.030 0.000 1.042 257 V CB -0.448 31.375 31.823 0.000 0.000 0.650 257 V HN 0.368 nan 8.190 nan 0.000 0.450 258 L N 0.234 121.486 121.223 0.048 0.000 2.017 258 L HA -0.162 4.178 4.340 0.000 0.000 0.208 258 L C 2.389 179.336 176.870 0.127 0.000 1.073 258 L CA 2.119 57.007 54.840 0.081 0.000 0.745 258 L CB -0.880 41.210 42.059 0.050 0.000 0.894 258 L HN 0.200 nan 8.230 nan 0.000 0.432 259 K N -0.961 119.488 120.400 0.083 0.000 2.152 259 K HA -0.141 4.179 4.320 0.000 0.000 0.206 259 K C 1.871 178.515 176.600 0.074 0.000 1.048 259 K CA 1.658 57.987 56.287 0.070 0.000 0.933 259 K CB -0.061 32.466 32.500 0.045 0.000 0.721 259 K HN 0.335 nan 8.250 nan 0.000 0.447 260 V N 0.936 120.901 119.914 0.086 0.000 2.244 260 V HA -0.243 3.877 4.120 0.000 0.000 0.244 260 V C 2.017 178.175 176.094 0.107 0.000 1.042 260 V CA 1.956 64.303 62.300 0.078 0.000 1.006 260 V CB -0.641 31.227 31.823 0.074 0.000 0.641 260 V HN 0.317 nan 8.190 nan 0.000 0.446 261 F N 0.151 120.101 119.950 -0.000 0.000 2.065 261 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 261 F C 2.209 178.008 175.800 -0.001 0.000 1.112 261 F CA 1.943 59.942 58.000 -0.001 0.000 1.212 261 F CB -0.328 38.671 39.000 -0.002 0.000 0.975 261 F HN 0.012 nan 8.300 nan 0.000 0.476 262 L N 0.227 121.535 121.223 0.142 0.000 2.012 262 L HA -0.259 4.081 4.340 0.000 0.000 0.210 262 L C 2.435 179.256 176.870 -0.081 0.000 1.073 262 L CA 2.098 56.942 54.840 0.006 0.000 0.748 262 L CB -0.583 41.537 42.059 0.101 0.000 0.891 262 L HN 0.257 nan 8.230 nan 0.000 0.431 263 E N -0.359 119.822 120.200 -0.033 0.000 2.118 263 E HA -0.236 4.114 4.350 0.000 0.000 0.195 263 E C 1.869 178.421 176.600 -0.079 0.000 0.992 263 E CA 1.365 57.741 56.400 -0.041 0.000 0.804 263 E CB -0.084 29.607 29.700 -0.015 0.000 0.741 263 E HN 0.544 nan 8.360 nan 0.000 0.458 264 N N 0.360 118.991 118.700 -0.114 0.000 2.106 264 N HA -0.114 4.626 4.740 0.000 0.000 0.188 264 N C 2.052 177.453 175.510 -0.182 0.000 1.029 264 N CA 0.965 53.934 53.050 -0.135 0.000 0.848 264 N CB -0.385 38.023 38.487 -0.132 0.000 1.007 264 N HN 0.015 nan 8.380 nan 0.000 0.423 265 V N 2.410 122.137 119.914 -0.312 0.000 2.255 265 V HA -0.205 3.915 4.120 0.000 0.000 0.247 265 V C 2.369 178.381 176.094 -0.137 0.000 1.051 265 V CA 1.356 63.487 62.300 -0.281 0.000 1.018 265 V CB -0.505 31.069 31.823 -0.415 0.000 0.641 265 V HN 0.231 nan 8.190 nan 0.000 0.445 266 I N -0.203 120.297 120.570 -0.118 0.000 2.226 266 I HA -0.272 3.898 4.170 0.000 0.000 0.245 266 I C 2.760 178.851 176.117 -0.043 0.000 1.100 266 I CA 1.932 63.196 61.300 -0.060 0.000 1.374 266 I CB -0.513 37.459 38.000 -0.047 0.000 1.057 266 I HN 0.287 nan 8.210 nan 0.000 0.413 267 R N 1.138 121.603 120.500 -0.059 0.000 2.091 267 R HA -0.213 4.127 4.340 0.000 0.000 0.238 267 R C 1.821 178.084 176.300 -0.062 0.000 1.136 267 R CA 2.120 58.188 56.100 -0.053 0.000 0.959 267 R CB -0.207 30.058 30.300 -0.059 0.000 0.856 267 R HN 0.302 nan 8.270 nan 0.000 0.437 268 D N 0.338 120.696 120.400 -0.069 0.000 2.097 268 D HA -0.086 4.554 4.640 0.000 0.000 0.197 268 D C 1.856 178.140 176.300 -0.026 0.000 0.984 268 D CA 1.468 55.410 54.000 -0.096 0.000 0.826 268 D CB -0.389 40.378 40.800 -0.054 0.000 0.973 268 D HN 0.393 nan 8.370 nan 0.000 0.460 269 A N 0.984 123.850 122.820 0.077 0.000 1.869 269 A HA -0.215 4.105 4.320 0.000 0.000 0.218 269 A C 2.579 180.243 177.584 0.133 0.000 1.203 269 A CA 1.910 54.047 52.037 0.168 0.000 0.638 269 A CB -1.073 17.971 19.000 0.073 0.000 0.831 269 A HN 0.151 nan 8.150 nan 0.000 0.450 270 V N -0.098 119.847 119.914 0.051 0.000 2.380 270 V HA -0.273 3.847 4.120 0.000 0.000 0.251 270 V C 2.747 178.863 176.094 0.036 0.000 1.063 270 V CA 2.534 64.857 62.300 0.039 0.000 1.055 270 V CB -1.268 30.562 31.823 0.011 0.000 0.657 270 V HN 0.691 nan 8.190 nan 0.000 0.455 271 T N -1.114 113.429 114.554 -0.019 0.000 2.652 271 T HA -0.240 4.110 4.350 0.000 0.000 0.267 271 T C 1.702 176.396 174.700 -0.010 0.000 1.039 271 T CA 2.092 64.149 62.100 -0.071 0.000 1.153 271 T CB -0.442 68.302 68.868 -0.208 0.000 0.863 271 T HN 0.515 nan 8.240 nan 0.000 0.428 272 Y N 1.537 121.875 120.300 0.064 0.000 2.151 272 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 272 Y C 3.096 179.072 175.900 0.128 0.000 1.166 272 Y CA 1.301 59.466 58.100 0.108 0.000 1.163 272 Y CB -0.823 37.715 38.460 0.129 0.000 0.974 272 Y HN 0.188 nan 8.280 nan 0.000 0.511 273 T N -0.293 114.408 114.554 0.245 0.000 2.684 273 T HA -0.209 4.141 4.350 0.000 0.000 0.267 273 T C 1.589 176.356 174.700 0.112 0.000 1.036 273 T CA 1.685 63.876 62.100 0.151 0.000 1.148 273 T CB -0.297 68.630 68.868 0.099 0.000 0.863 273 T HN 0.412 nan 8.240 nan 0.000 0.436 274 E N -0.221 120.036 120.200 0.095 0.000 2.153 274 E HA -0.195 4.155 4.350 0.000 0.000 0.194 274 E C 2.106 178.755 176.600 0.081 0.000 0.988 274 E CA 1.053 57.493 56.400 0.067 0.000 0.811 274 E CB -0.158 29.571 29.700 0.049 0.000 0.746 274 E HN 0.564 nan 8.360 nan 0.000 0.466 275 H N 0.363 119.459 119.070 0.044 0.000 2.357 275 H HA 0.033 4.589 4.556 0.000 0.000 0.301 275 H C 1.688 177.050 175.328 0.056 0.000 1.082 275 H CA 1.577 57.652 56.048 0.046 0.000 1.342 275 H CB -0.035 29.764 29.762 0.061 0.000 1.389 275 H HN 0.110 nan 8.280 nan 0.000 0.511 276 A N 0.358 123.196 122.820 0.030 0.000 2.239 276 A HA 0.017 4.337 4.320 0.000 0.000 0.209 276 A C 0.683 178.242 177.584 -0.042 0.000 1.171 276 A CA 0.656 52.684 52.037 -0.015 0.000 0.768 276 A CB -0.429 18.618 19.000 0.078 0.000 0.790 276 A HN 0.572 nan 8.150 nan 0.000 0.478 277 K N -0.997 119.377 120.400 -0.042 0.000 3.150 277 K HA -0.178 4.142 4.320 0.000 0.000 0.267 277 K C -0.173 176.424 176.600 -0.005 0.000 1.028 277 K CA 0.811 57.080 56.287 -0.030 0.000 0.753 277 K CB -1.207 31.262 32.500 -0.052 0.000 1.288 277 K HN 0.647 nan 8.250 nan 0.000 0.473 278 R N 0.070 120.578 120.500 0.014 0.000 2.902 278 R HA 0.358 4.699 4.340 0.000 0.000 0.258 278 R C 0.637 176.949 176.300 0.019 0.000 1.071 278 R CA -0.871 55.239 56.100 0.018 0.000 1.024 278 R CB 0.929 31.246 30.300 0.028 0.000 1.184 278 R HN 0.028 nan 8.270 nan 0.000 0.492 279 K N 0.084 120.494 120.400 0.016 0.000 2.387 279 K HA 0.178 4.498 4.320 0.000 0.000 0.203 279 K C -0.581 176.029 176.600 0.016 0.000 1.030 279 K CA 0.258 56.554 56.287 0.015 0.000 1.099 279 K CB 1.360 33.866 32.500 0.010 0.000 0.863 279 K HN 0.420 nan 8.250 nan 0.000 0.529 280 T N 1.284 115.850 114.554 0.020 0.000 2.809 280 T HA 0.228 4.578 4.350 0.000 0.000 0.284 280 T C -0.259 174.456 174.700 0.025 0.000 0.992 280 T CA -0.550 61.561 62.100 0.019 0.000 0.957 280 T CB 2.273 71.151 68.868 0.015 0.000 0.942 280 T HN -0.242 nan 8.240 nan 0.000 0.439 281 V N 4.901 124.828 119.914 0.022 0.000 2.439 281 V HA 0.295 4.415 4.120 0.000 0.000 0.271 281 V C 1.259 177.361 176.094 0.012 0.000 1.040 281 V CA -0.328 61.987 62.300 0.024 0.000 1.002 281 V CB 0.130 31.962 31.823 0.017 0.000 1.000 281 V HN 1.076 nan 8.190 nan 0.000 0.477 282 T N 2.705 117.264 114.554 0.009 0.000 2.897 282 T HA 0.625 4.975 4.350 0.000 0.000 0.278 282 T C 1.288 175.967 174.700 -0.035 0.000 0.981 282 T CA -0.018 62.077 62.100 -0.008 0.000 0.973 282 T CB 1.828 70.689 68.868 -0.012 0.000 1.092 282 T HN 0.606 nan 8.240 nan 0.000 0.543 283 A N 0.939 123.737 122.820 -0.036 0.000 1.898 283 A HA 0.033 4.353 4.320 0.000 0.000 0.216 283 A C 2.409 179.909 177.584 -0.140 0.000 1.181 283 A CA 1.314 53.318 52.037 -0.054 0.000 0.620 283 A CB -0.951 18.072 19.000 0.038 0.000 0.819 283 A HN 0.744 nan 8.150 nan 0.000 0.442 284 M N 0.488 119.964 119.600 -0.208 0.000 2.106 284 M HA -0.166 4.314 4.480 0.000 0.000 0.259 284 M C 1.548 177.537 176.300 -0.519 0.000 1.068 284 M CA 1.428 56.429 55.300 -0.498 0.000 1.100 284 M CB -1.577 30.689 32.600 -0.558 0.000 1.351 284 M HN 0.415 nan 8.290 nan 0.000 0.404 285 D N -0.102 120.172 120.400 -0.209 0.000 2.126 285 D HA -0.156 4.484 4.640 0.000 0.000 0.190 285 D C 2.185 178.484 176.300 -0.003 0.000 1.001 285 D CA 1.574 55.557 54.000 -0.029 0.000 0.841 285 D CB -0.385 40.455 40.800 0.066 0.000 0.949 285 D HN 0.212 nan 8.370 nan 0.000 0.446 286 V N 1.050 120.933 119.914 -0.051 0.000 2.295 286 V HA -0.221 3.899 4.120 0.000 0.000 0.246 286 V C 2.760 178.821 176.094 -0.055 0.000 1.049 286 V CA 1.138 63.408 62.300 -0.050 0.000 1.024 286 V CB -0.583 31.174 31.823 -0.109 0.000 0.648 286 V HN 0.040 nan 8.190 nan 0.000 0.447 287 V N -0.993 118.846 119.914 -0.125 0.000 2.255 287 V HA -0.337 3.783 4.120 0.000 0.000 0.247 287 V C 2.166 178.264 176.094 0.007 0.000 1.051 287 V CA 2.383 64.629 62.300 -0.091 0.000 1.018 287 V CB -0.875 30.848 31.823 -0.167 0.000 0.641 287 V HN 0.536 nan 8.190 nan 0.000 0.445 288 Y N 0.172 120.408 120.300 -0.107 0.000 2.151 288 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 288 Y C 2.600 178.502 175.900 0.004 0.000 1.166 288 Y CA 0.860 58.839 58.100 -0.201 0.000 1.163 288 Y CB -0.384 37.675 38.460 -0.669 0.000 0.974 288 Y HN 0.288 nan 8.280 nan 0.000 0.511 289 A N 0.307 123.283 122.820 0.260 0.000 1.877 289 A HA -0.181 4.139 4.320 0.000 0.000 0.216 289 A C 2.172 179.825 177.584 0.115 0.000 1.186 289 A CA 1.444 53.636 52.037 0.257 0.000 0.620 289 A CB -1.069 18.027 19.000 0.159 0.000 0.822 289 A HN 0.468 nan 8.150 nan 0.000 0.443 290 L N -0.817 120.444 121.223 0.064 0.000 2.079 290 L HA -0.211 4.129 4.340 0.000 0.000 0.210 290 L C 2.614 179.532 176.870 0.080 0.000 1.081 290 L CA 1.917 56.785 54.840 0.046 0.000 0.752 290 L CB -0.343 41.743 42.059 0.046 0.000 0.896 290 L HN 0.452 nan 8.230 nan 0.000 0.433 291 K N 0.083 120.549 120.400 0.110 0.000 2.097 291 K HA -0.151 4.169 4.320 0.000 0.000 0.206 291 K C 2.260 178.916 176.600 0.093 0.000 1.049 291 K CA 1.013 57.365 56.287 0.108 0.000 0.933 291 K CB 0.071 32.651 32.500 0.132 0.000 0.717 291 K HN 0.182 nan 8.250 nan 0.000 0.442 292 R N 0.291 120.856 120.500 0.108 0.000 2.105 292 R HA -0.134 4.206 4.340 0.000 0.000 0.239 292 R C 1.828 178.159 176.300 0.052 0.000 1.135 292 R CA 1.410 57.560 56.100 0.083 0.000 0.967 292 R CB -0.196 30.162 30.300 0.098 0.000 0.861 292 R HN 0.418 nan 8.270 nan 0.000 0.442 293 Q N -0.145 119.683 119.800 0.047 0.000 2.373 293 Q HA 0.062 4.402 4.340 0.000 0.000 0.206 293 Q C 0.589 176.627 176.000 0.063 0.000 0.942 293 Q CA 0.451 56.281 55.803 0.044 0.000 0.953 293 Q CB 0.639 29.394 28.738 0.029 0.000 1.022 293 Q HN 0.574 nan 8.270 nan 0.000 0.502 294 G N 2.080 110.917 108.800 0.060 0.000 2.160 294 G HA2 -0.306 3.654 3.960 0.000 0.000 0.251 294 G HA3 -0.306 3.654 3.960 0.000 0.000 0.251 294 G C -0.171 174.765 174.900 0.060 0.000 1.008 294 G CA -0.002 45.132 45.100 0.056 0.000 0.724 294 G HN 0.277 nan 8.290 nan 0.000 0.514 295 R N 0.560 121.105 120.500 0.075 0.000 2.337 295 R HA 0.475 4.815 4.340 0.000 0.000 0.319 295 R C -0.604 175.739 176.300 0.072 0.000 0.954 295 R CA -0.541 55.604 56.100 0.074 0.000 0.840 295 R CB 1.288 31.659 30.300 0.119 0.000 1.164 295 R HN 0.144 nan 8.270 nan 0.000 0.472 296 T N 3.775 118.358 114.554 0.049 0.000 2.806 296 T HA 0.281 4.631 4.350 0.000 0.000 0.290 296 T C -0.383 174.354 174.700 0.061 0.000 0.966 296 T CA -0.438 61.709 62.100 0.079 0.000 1.060 296 T CB 0.958 69.879 68.868 0.088 0.000 0.927 296 T HN 0.197 nan 8.240 nan 0.000 0.485 297 L N 4.189 125.503 121.223 0.151 0.000 2.322 297 L HA 0.564 4.904 4.340 0.000 0.000 0.281 297 L C -1.530 175.587 176.870 0.411 0.000 1.014 297 L CA -0.695 54.259 54.840 0.189 0.000 0.815 297 L CB 0.746 42.889 42.059 0.140 0.000 1.247 297 L HN 0.482 nan 8.230 nan 0.000 0.421 298 Y N 3.044 123.425 120.300 0.135 0.000 2.420 298 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 298 Y C 1.159 177.134 175.900 0.125 0.000 1.094 298 Y CA -1.205 56.959 58.100 0.105 0.000 1.126 298 Y CB 1.979 40.474 38.460 0.058 0.000 1.217 298 Y HN 0.716 nan 8.280 nan 0.000 0.462 299 G N 1.057 109.947 108.800 0.150 0.000 2.134 299 G HA2 -0.263 3.697 3.960 0.000 0.000 0.209 299 G HA3 -0.263 3.697 3.960 0.000 0.000 0.209 299 G C -0.038 174.591 174.900 -0.452 0.000 0.993 299 G CA 0.175 45.207 45.100 -0.113 0.000 0.669 299 G HN 0.561 nan 8.290 nan 0.000 0.519 300 F N 0.252 120.209 119.950 0.012 0.000 2.964 300 F HA 0.387 4.914 4.527 -0.000 0.000 0.371 300 F C 1.871 177.641 175.800 -0.050 0.000 1.026 300 F CA -0.201 57.790 58.000 -0.016 0.000 1.106 300 F CB 0.282 39.276 39.000 -0.010 0.000 1.135 300 F HN 0.354 nan 8.300 nan 0.000 0.557 301 G N 1.165 110.009 108.800 0.074 0.000 2.391 301 G HA2 0.312 4.272 3.960 0.000 0.000 0.234 301 G HA3 0.312 4.272 3.960 0.000 0.000 0.234 301 G C 0.938 175.821 174.900 -0.029 0.000 1.284 301 G CA 0.192 45.289 45.100 -0.006 0.000 0.873 301 G HN 0.429 nan 8.290 nan 0.000 0.549 302 G N 0.000 108.772 108.800 -0.046 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 45.077 45.100 -0.039 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925