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 3c1c_1_F DATA FIRST_RESID 219 DATA SEQUENCE RKVLRDNIQG ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD DATA SEQUENCE AVTYTEHAKR KTVTAMDVVY ALKRQGRTLY GFGG 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 219 R HA 0.000 nan 4.340 nan 0.000 0.208 219 R C 0.000 176.302 176.300 0.003 0.000 0.893 219 R CA 0.000 56.102 56.100 0.003 0.000 0.921 219 R CB 0.000 30.301 30.300 0.002 0.000 0.687 220 K N 1.146 121.548 120.400 0.002 0.000 2.928 220 K HA -0.038 4.282 4.320 -0.000 0.000 0.227 220 K C -0.420 176.182 176.600 0.003 0.000 1.228 220 K CA 0.635 56.924 56.287 0.002 0.000 0.690 220 K CB -1.119 31.383 32.500 0.003 0.000 1.823 220 K HN 0.349 nan 8.250 nan 0.000 0.538 221 V N 0.419 120.334 119.914 0.002 0.000 5.037 221 V HA -0.315 3.804 4.120 -0.000 0.000 0.213 221 V C 0.995 177.091 176.094 0.003 0.000 0.700 221 V CA 1.654 63.956 62.300 0.002 0.000 0.674 221 V CB -1.627 30.197 31.823 0.002 0.000 0.478 221 V HN 0.460 nan 8.190 nan 0.000 0.650 222 L N 0.386 121.611 121.223 0.003 0.000 2.972 222 L HA -0.145 4.195 4.340 -0.000 0.000 0.312 222 L C 0.912 177.785 176.870 0.004 0.000 1.169 222 L CA 1.170 56.012 54.840 0.004 0.000 0.873 222 L CB -0.327 41.734 42.059 0.004 0.000 1.237 222 L HN 0.548 nan 8.230 nan 0.000 0.510 223 R N 1.813 122.315 120.500 0.005 0.000 2.740 223 R HA 0.214 4.554 4.340 -0.000 0.000 0.273 223 R C 0.026 176.329 176.300 0.006 0.000 0.998 223 R CA -1.056 55.047 56.100 0.005 0.000 0.900 223 R CB 1.359 31.661 30.300 0.004 0.000 1.223 223 R HN 0.489 nan 8.270 nan 0.000 0.466 224 D N 0.712 121.116 120.400 0.007 0.000 2.903 224 D HA -0.217 4.423 4.640 -0.000 0.000 0.228 224 D C 0.497 176.802 176.300 0.009 0.000 1.178 224 D CA 0.917 54.922 54.000 0.008 0.000 0.740 224 D CB -0.419 40.384 40.800 0.006 0.000 1.077 224 D HN 0.490 nan 8.370 nan 0.000 0.419 225 N N -0.319 118.387 118.700 0.010 0.000 2.443 225 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 225 N C 1.799 177.318 175.510 0.015 0.000 1.037 225 N CA 0.477 53.533 53.050 0.011 0.000 0.896 225 N CB -0.052 38.441 38.487 0.011 0.000 0.959 225 N HN 0.442 nan 8.380 nan 0.000 0.442 226 I N 1.437 122.018 120.570 0.017 0.000 3.164 226 I HA -0.163 4.007 4.170 -0.000 0.000 0.278 226 I C 1.328 177.458 176.117 0.022 0.000 1.320 226 I CA 1.036 62.349 61.300 0.023 0.000 1.422 226 I CB 0.003 38.018 38.000 0.025 0.000 1.066 226 I HN -0.030 nan 8.210 nan 0.000 0.503 227 Q N -0.423 119.386 119.800 0.015 0.000 2.280 227 Q HA 0.266 4.606 4.340 -0.000 0.000 0.201 227 Q C 1.917 177.922 176.000 0.007 0.000 0.890 227 Q CA 0.659 56.469 55.803 0.011 0.000 0.947 227 Q CB 0.395 29.136 28.738 0.005 0.000 1.081 227 Q HN 0.549 nan 8.270 nan 0.000 0.502 228 G N 0.398 109.204 108.800 0.011 0.000 2.572 228 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.216 228 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.216 228 G C 0.780 175.688 174.900 0.013 0.000 1.133 228 G CA -0.053 45.053 45.100 0.010 0.000 0.791 228 G HN 0.167 nan 8.290 nan 0.000 0.538 229 I N 3.617 124.199 120.570 0.019 0.000 2.243 229 I HA 0.129 4.299 4.170 -0.000 0.000 0.297 229 I C 1.202 177.333 176.117 0.024 0.000 1.161 229 I CA -0.679 60.637 61.300 0.027 0.000 1.298 229 I CB -1.047 36.974 38.000 0.036 0.000 1.475 229 I HN 0.006 nan 8.210 nan 0.000 0.561 230 T N 1.534 116.095 114.554 0.011 0.000 2.795 230 T HA 0.045 4.395 4.350 -0.000 0.000 0.314 230 T C 1.316 176.010 174.700 -0.011 0.000 1.069 230 T CA -0.265 61.829 62.100 -0.011 0.000 1.071 230 T CB 1.511 70.368 68.868 -0.018 0.000 0.988 230 T HN 0.650 nan 8.240 nan 0.000 0.543 231 K N 1.475 121.817 120.400 -0.096 0.000 2.063 231 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 231 K C -0.894 175.672 176.600 -0.057 0.000 1.048 231 K CA 1.211 57.363 56.287 -0.226 0.000 0.928 231 K CB -1.195 30.974 32.500 -0.551 0.000 0.713 231 K HN 0.455 nan 8.250 nan 0.000 0.442 232 P HA -0.177 nan 4.420 nan 0.000 0.213 232 P C 1.077 178.402 177.300 0.041 0.000 1.170 232 P CA 2.175 65.276 63.100 0.002 0.000 0.902 232 P CB -0.124 31.568 31.700 -0.012 0.000 0.789 233 A N -0.483 122.356 122.820 0.033 0.000 1.892 233 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 233 A C 2.180 179.802 177.584 0.063 0.000 1.188 233 A CA 2.032 54.093 52.037 0.039 0.000 0.631 233 A CB -1.888 17.131 19.000 0.031 0.000 0.822 233 A HN 0.150 nan 8.150 nan 0.000 0.447 234 I N -1.143 119.490 120.570 0.105 0.000 2.700 234 I HA -0.216 3.954 4.170 -0.000 0.000 0.261 234 I C 2.681 178.874 176.117 0.127 0.000 1.219 234 I CA 0.768 62.146 61.300 0.130 0.000 1.463 234 I CB -0.297 37.840 38.000 0.228 0.000 1.092 234 I HN 0.278 nan 8.210 nan 0.000 0.452 235 R N 0.626 121.222 120.500 0.160 0.000 2.057 235 R HA 0.033 4.373 4.340 -0.000 0.000 0.224 235 R C 2.384 178.720 176.300 0.059 0.000 1.136 235 R CA 0.703 56.881 56.100 0.129 0.000 0.968 235 R CB -0.345 30.044 30.300 0.148 0.000 0.863 235 R HN 0.317 nan 8.270 nan 0.000 0.433 236 R N 0.828 121.358 120.500 0.049 0.000 2.119 236 R HA -0.142 4.198 4.340 -0.000 0.000 0.246 236 R C 2.419 178.729 176.300 0.016 0.000 1.146 236 R CA 1.467 57.584 56.100 0.028 0.000 0.962 236 R CB -0.536 29.778 30.300 0.023 0.000 0.863 236 R HN 0.194 nan 8.270 nan 0.000 0.442 237 L N -0.167 121.065 121.223 0.016 0.000 2.046 237 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 237 L C 2.696 179.558 176.870 -0.013 0.000 1.077 237 L CA 1.183 56.021 54.840 -0.002 0.000 0.747 237 L CB -0.607 41.448 42.059 -0.008 0.000 0.896 237 L HN 0.249 nan 8.230 nan 0.000 0.432 238 A N -0.283 122.531 122.820 -0.011 0.000 1.972 238 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 238 A C 2.386 179.959 177.584 -0.018 0.000 1.169 238 A CA 1.171 53.193 52.037 -0.026 0.000 0.635 238 A CB -0.324 18.654 19.000 -0.037 0.000 0.810 238 A HN 0.243 nan 8.150 nan 0.000 0.446 239 R N -0.513 119.984 120.500 -0.005 0.000 2.061 239 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 239 R C 2.281 178.576 176.300 -0.008 0.000 1.140 239 R CA 1.597 57.694 56.100 -0.004 0.000 0.940 239 R CB -0.908 29.394 30.300 0.004 0.000 0.839 239 R HN 0.637 nan 8.270 nan 0.000 0.429 240 R N 0.397 120.893 120.500 -0.007 0.000 2.170 240 R HA -0.114 4.225 4.340 -0.000 0.000 0.242 240 R C 1.868 178.158 176.300 -0.016 0.000 1.145 240 R CA 1.631 57.725 56.100 -0.010 0.000 0.984 240 R CB -0.503 29.791 30.300 -0.010 0.000 0.869 240 R HN 0.345 nan 8.270 nan 0.000 0.455 241 G N -1.108 107.680 108.800 -0.021 0.000 2.848 241 G HA2 0.076 4.036 3.960 -0.000 0.000 0.208 241 G HA3 0.076 4.036 3.960 -0.000 0.000 0.208 241 G C 0.756 175.641 174.900 -0.024 0.000 1.152 241 G CA 0.330 45.414 45.100 -0.027 0.000 0.789 241 G HN 0.532 nan 8.290 nan 0.000 0.531 242 G N -1.020 107.769 108.800 -0.018 0.000 2.198 242 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.257 242 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.257 242 G C -0.016 174.873 174.900 -0.018 0.000 1.042 242 G CA 0.115 45.206 45.100 -0.016 0.000 0.791 242 G HN 0.851 nan 8.290 nan 0.000 0.502 243 V N 0.068 119.970 119.914 -0.019 0.000 2.370 243 V HA 0.429 4.549 4.120 -0.000 0.000 0.283 243 V C 1.383 177.467 176.094 -0.016 0.000 1.023 243 V CA 0.097 62.384 62.300 -0.023 0.000 0.857 243 V CB 1.559 33.362 31.823 -0.034 0.000 0.985 243 V HN 0.365 nan 8.190 nan 0.000 0.443 244 K N 3.541 123.933 120.400 -0.014 0.000 2.044 244 K HA 0.144 4.463 4.320 -0.000 0.000 0.204 244 K C 1.008 177.605 176.600 -0.006 0.000 1.045 244 K CA 0.643 56.925 56.287 -0.008 0.000 0.951 244 K CB 0.313 32.809 32.500 -0.007 0.000 0.738 244 K HN 0.561 nan 8.250 nan 0.000 0.443 245 R N 0.675 121.168 120.500 -0.012 0.000 2.562 245 R HA 0.427 4.767 4.340 -0.000 0.000 0.298 245 R C -1.337 174.946 176.300 -0.028 0.000 0.961 245 R CA -0.405 55.689 56.100 -0.010 0.000 0.881 245 R CB 1.182 31.477 30.300 -0.007 0.000 1.159 245 R HN 0.060 nan 8.270 nan 0.000 0.450 246 I N 2.567 123.121 120.570 -0.026 0.000 2.418 246 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 246 I C 0.299 176.370 176.117 -0.075 0.000 1.008 246 I CA -0.717 60.534 61.300 -0.082 0.000 1.104 246 I CB 1.934 39.848 38.000 -0.144 0.000 1.264 246 I HN 0.602 nan 8.210 nan 0.000 0.438 247 S N 3.781 119.425 115.700 -0.093 0.000 2.563 247 S HA 0.051 4.521 4.470 -0.000 0.000 0.269 247 S C 1.461 176.038 174.600 -0.039 0.000 1.364 247 S CA 0.593 58.759 58.200 -0.056 0.000 1.010 247 S CB 0.914 64.078 63.200 -0.061 0.000 0.877 247 S HN 0.856 nan 8.310 nan 0.000 0.549 248 G N 1.588 110.413 108.800 0.041 0.000 2.511 248 G HA2 0.042 4.002 3.960 -0.000 0.000 0.217 248 G HA3 0.042 4.002 3.960 -0.000 0.000 0.217 248 G C 1.155 176.134 174.900 0.132 0.000 1.133 248 G CA 0.307 45.490 45.100 0.140 0.000 0.792 248 G HN 0.657 nan 8.290 nan 0.000 0.539 249 L N 0.605 121.848 121.223 0.033 0.000 2.418 249 L HA 0.135 4.475 4.340 -0.000 0.000 0.218 249 L C 2.432 179.286 176.870 -0.026 0.000 1.125 249 L CA -0.325 54.529 54.840 0.025 0.000 0.835 249 L CB -0.165 41.897 42.059 0.005 0.000 0.953 249 L HN 0.048 nan 8.230 nan 0.000 0.454 250 I N 0.047 120.526 120.570 -0.151 0.000 2.091 250 I HA -0.338 3.832 4.170 -0.000 0.000 0.239 250 I C 2.562 178.560 176.117 -0.198 0.000 1.061 250 I CA 2.034 63.188 61.300 -0.243 0.000 1.317 250 I CB -1.206 36.549 38.000 -0.407 0.000 1.031 250 I HN 0.212 nan 8.210 nan 0.000 0.401 251 Y N 1.146 121.443 120.300 -0.005 0.000 2.062 251 Y HA -0.281 4.268 4.550 -0.000 0.000 0.276 251 Y C 2.729 178.628 175.900 -0.002 0.000 1.189 251 Y CA 1.636 59.734 58.100 -0.004 0.000 1.130 251 Y CB -0.775 37.684 38.460 -0.003 0.000 0.959 251 Y HN 0.198 nan 8.280 nan 0.000 0.499 252 E N 0.233 120.528 120.200 0.158 0.000 2.031 252 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 252 E C 2.172 178.800 176.600 0.046 0.000 0.994 252 E CA 1.272 57.724 56.400 0.087 0.000 0.800 252 E CB -0.415 29.327 29.700 0.070 0.000 0.752 252 E HN 0.440 nan 8.360 nan 0.000 0.447 253 E N 0.350 120.564 120.200 0.022 0.000 2.086 253 E HA -0.180 4.170 4.350 -0.000 0.000 0.200 253 E C 2.019 178.619 176.600 0.001 0.000 1.012 253 E CA 2.154 58.556 56.400 0.003 0.000 0.812 253 E CB -0.396 29.293 29.700 -0.019 0.000 0.743 253 E HN 0.129 nan 8.360 nan 0.000 0.453 254 T N 0.412 114.961 114.554 -0.007 0.000 2.652 254 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 254 T C 1.793 176.504 174.700 0.017 0.000 1.039 254 T CA 1.718 63.813 62.100 -0.007 0.000 1.153 254 T CB -0.270 68.588 68.868 -0.016 0.000 0.863 254 T HN 0.230 nan 8.240 nan 0.000 0.428 255 R N 0.486 121.010 120.500 0.039 0.000 2.117 255 R HA -0.086 4.254 4.340 -0.000 0.000 0.243 255 R C 2.820 179.142 176.300 0.038 0.000 1.143 255 R CA 1.378 57.503 56.100 0.043 0.000 0.968 255 R CB -0.871 29.459 30.300 0.050 0.000 0.863 255 R HN 0.468 nan 8.270 nan 0.000 0.444 256 G N 0.763 109.582 108.800 0.032 0.000 2.446 256 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 256 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 256 G C 1.500 176.421 174.900 0.035 0.000 1.168 256 G CA 0.869 45.987 45.100 0.030 0.000 0.771 256 G HN 0.152 nan 8.290 nan 0.000 0.551 257 V N 0.705 120.635 119.914 0.028 0.000 2.358 257 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 257 V C 2.660 178.792 176.094 0.062 0.000 1.047 257 V CA 1.532 63.851 62.300 0.032 0.000 1.035 257 V CB -0.477 31.347 31.823 0.001 0.000 0.658 257 V HN 0.340 nan 8.190 nan 0.000 0.452 258 L N 0.469 121.723 121.223 0.052 0.000 2.017 258 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 258 L C 2.408 179.358 176.870 0.134 0.000 1.073 258 L CA 2.186 57.079 54.840 0.088 0.000 0.745 258 L CB -0.816 41.277 42.059 0.058 0.000 0.894 258 L HN 0.235 nan 8.230 nan 0.000 0.432 259 K N -1.172 119.280 120.400 0.086 0.000 2.044 259 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 259 K C 1.934 178.579 176.600 0.075 0.000 1.049 259 K CA 2.036 58.365 56.287 0.070 0.000 0.927 259 K CB -0.234 32.294 32.500 0.046 0.000 0.713 259 K HN 0.279 nan 8.250 nan 0.000 0.443 260 V N 0.870 120.833 119.914 0.082 0.000 2.295 260 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 260 V C 1.997 178.153 176.094 0.104 0.000 1.049 260 V CA 1.984 64.328 62.300 0.075 0.000 1.024 260 V CB -0.618 31.249 31.823 0.073 0.000 0.648 260 V HN 0.343 nan 8.190 nan 0.000 0.447 261 F N 0.544 120.494 119.950 0.001 0.000 2.043 261 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 261 F C 2.120 177.920 175.800 0.000 0.000 1.118 261 F CA 2.005 60.005 58.000 0.000 0.000 1.202 261 F CB -0.506 38.494 39.000 -0.001 0.000 0.965 261 F HN 0.026 nan 8.300 nan 0.000 0.482 262 L N -0.085 121.156 121.223 0.029 0.000 2.012 262 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 262 L C 2.460 179.262 176.870 -0.115 0.000 1.073 262 L CA 1.866 56.650 54.840 -0.093 0.000 0.748 262 L CB -0.936 41.138 42.059 0.025 0.000 0.891 262 L HN 0.235 nan 8.230 nan 0.000 0.431 263 E N 0.141 120.310 120.200 -0.051 0.000 2.065 263 E HA -0.250 4.100 4.350 -0.000 0.000 0.201 263 E C 1.983 178.538 176.600 -0.075 0.000 1.016 263 E CA 1.630 58.003 56.400 -0.045 0.000 0.818 263 E CB -0.137 29.554 29.700 -0.015 0.000 0.749 263 E HN 0.504 nan 8.360 nan 0.000 0.453 264 N N 0.190 118.831 118.700 -0.098 0.000 2.142 264 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 264 N C 1.960 177.381 175.510 -0.148 0.000 1.023 264 N CA 0.891 53.877 53.050 -0.106 0.000 0.852 264 N CB -0.383 38.050 38.487 -0.090 0.000 0.998 264 N HN 0.019 nan 8.380 nan 0.000 0.424 265 V N 1.504 121.262 119.914 -0.261 0.000 2.427 265 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 265 V C 2.246 178.257 176.094 -0.137 0.000 1.051 265 V CA 1.046 63.193 62.300 -0.256 0.000 1.048 265 V CB -0.299 31.249 31.823 -0.458 0.000 0.666 265 V HN 0.199 nan 8.190 nan 0.000 0.456 266 I N -0.394 120.105 120.570 -0.119 0.000 2.353 266 I HA -0.180 3.989 4.170 -0.000 0.000 0.248 266 I C 2.698 178.790 176.117 -0.042 0.000 1.119 266 I CA 1.240 62.502 61.300 -0.063 0.000 1.417 266 I CB -0.302 37.667 38.000 -0.051 0.000 1.078 266 I HN 0.228 nan 8.210 nan 0.000 0.421 267 R N 1.197 121.666 120.500 -0.052 0.000 2.097 267 R HA -0.245 4.095 4.340 -0.000 0.000 0.236 267 R C 1.888 178.156 176.300 -0.052 0.000 1.135 267 R CA 2.509 58.582 56.100 -0.046 0.000 0.934 267 R CB -0.268 30.003 30.300 -0.049 0.000 0.846 267 R HN 0.220 nan 8.270 nan 0.000 0.431 268 D N 0.072 120.438 120.400 -0.056 0.000 2.104 268 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 268 D C 1.801 178.097 176.300 -0.006 0.000 0.994 268 D CA 1.754 55.713 54.000 -0.069 0.000 0.830 268 D CB -0.448 40.340 40.800 -0.019 0.000 0.959 268 D HN 0.455 nan 8.370 nan 0.000 0.452 269 A N 0.418 123.277 122.820 0.066 0.000 1.865 269 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 269 A C 2.510 180.167 177.584 0.122 0.000 1.191 269 A CA 1.668 53.794 52.037 0.147 0.000 0.623 269 A CB -0.940 18.095 19.000 0.059 0.000 0.826 269 A HN 0.166 nan 8.150 nan 0.000 0.444 270 V N -0.062 119.878 119.914 0.044 0.000 2.490 270 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 270 V C 2.709 178.819 176.094 0.027 0.000 1.061 270 V CA 2.359 64.680 62.300 0.035 0.000 1.064 270 V CB -1.241 30.588 31.823 0.009 0.000 0.670 270 V HN 0.656 nan 8.190 nan 0.000 0.461 271 T N -0.778 113.759 114.554 -0.027 0.000 2.652 271 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 271 T C 1.723 176.408 174.700 -0.025 0.000 1.039 271 T CA 2.135 64.189 62.100 -0.076 0.000 1.153 271 T CB -0.470 68.274 68.868 -0.206 0.000 0.863 271 T HN 0.498 nan 8.240 nan 0.000 0.428 272 Y N 1.628 121.960 120.300 0.054 0.000 2.151 272 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 272 Y C 3.084 179.040 175.900 0.093 0.000 1.166 272 Y CA 1.303 59.446 58.100 0.072 0.000 1.163 272 Y CB -0.940 37.570 38.460 0.085 0.000 0.974 272 Y HN 0.190 nan 8.280 nan 0.000 0.511 273 T N -0.528 114.157 114.554 0.219 0.000 2.803 273 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 273 T C 1.668 176.431 174.700 0.105 0.000 1.052 273 T CA 1.671 63.856 62.100 0.141 0.000 1.136 273 T CB -0.231 68.693 68.868 0.093 0.000 0.864 273 T HN 0.483 nan 8.240 nan 0.000 0.467 274 E N 0.038 120.292 120.200 0.090 0.000 2.112 274 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 274 E C 1.994 178.627 176.600 0.054 0.000 0.979 274 E CA 0.638 57.069 56.400 0.052 0.000 0.814 274 E CB -0.112 29.604 29.700 0.027 0.000 0.762 274 E HN 0.648 nan 8.360 nan 0.000 0.460 275 H N -0.575 118.511 119.070 0.026 0.000 2.491 275 H HA 0.057 4.613 4.556 -0.000 0.000 0.290 275 H C 1.351 176.702 175.328 0.038 0.000 1.050 275 H CA 1.358 57.421 56.048 0.026 0.000 1.309 275 H CB 0.168 29.949 29.762 0.033 0.000 1.392 275 H HN 0.224 nan 8.280 nan 0.000 0.554 276 A N 0.103 123.012 122.820 0.148 0.000 2.307 276 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 276 A C 0.910 178.515 177.584 0.035 0.000 1.228 276 A CA 0.276 52.376 52.037 0.105 0.000 0.857 276 A CB -0.158 18.918 19.000 0.126 0.000 0.897 276 A HN 0.519 nan 8.150 nan 0.000 0.495 277 K N -1.074 119.326 120.400 0.000 0.000 3.130 277 K HA -0.208 4.112 4.320 -0.000 0.000 0.282 277 K C 0.177 176.782 176.600 0.008 0.000 1.145 277 K CA 1.068 57.348 56.287 -0.012 0.000 0.831 277 K CB -1.125 31.358 32.500 -0.029 0.000 1.226 277 K HN 0.630 nan 8.250 nan 0.000 0.478 278 R N 0.272 120.788 120.500 0.026 0.000 2.607 278 R HA 0.300 4.640 4.340 -0.000 0.000 0.261 278 R C 1.074 177.389 176.300 0.025 0.000 1.051 278 R CA -0.582 55.535 56.100 0.029 0.000 1.110 278 R CB 0.606 30.931 30.300 0.042 0.000 1.158 278 R HN 0.010 nan 8.270 nan 0.000 0.543 279 K N -0.077 120.336 120.400 0.022 0.000 2.464 279 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 279 K C -0.293 176.319 176.600 0.020 0.000 1.186 279 K CA 0.343 56.641 56.287 0.018 0.000 0.990 279 K CB 1.363 33.870 32.500 0.012 0.000 1.003 279 K HN 0.493 nan 8.250 nan 0.000 0.562 280 T N 2.191 116.759 114.554 0.024 0.000 2.749 280 T HA 0.235 4.585 4.350 -0.000 0.000 0.287 280 T C 0.050 174.768 174.700 0.030 0.000 0.970 280 T CA -0.466 61.648 62.100 0.023 0.000 0.980 280 T CB 2.244 71.125 68.868 0.021 0.000 0.924 280 T HN -0.244 nan 8.240 nan 0.000 0.456 281 V N 5.423 125.352 119.914 0.026 0.000 2.403 281 V HA 0.155 4.275 4.120 -0.000 0.000 0.265 281 V C 1.399 177.507 176.094 0.023 0.000 1.034 281 V CA -0.389 61.929 62.300 0.031 0.000 1.036 281 V CB -0.371 31.465 31.823 0.021 0.000 1.032 281 V HN 1.102 nan 8.190 nan 0.000 0.478 282 T N 2.866 117.440 114.554 0.033 0.000 2.868 282 T HA 0.433 4.783 4.350 -0.000 0.000 0.292 282 T C 1.377 176.075 174.700 -0.005 0.000 1.028 282 T CA -0.029 62.085 62.100 0.022 0.000 1.059 282 T CB 1.599 70.488 68.868 0.036 0.000 0.991 282 T HN 0.675 nan 8.240 nan 0.000 0.531 283 A N 2.571 125.382 122.820 -0.015 0.000 1.972 283 A HA -0.018 4.301 4.320 -0.000 0.000 0.219 283 A C 2.394 179.920 177.584 -0.096 0.000 1.169 283 A CA 1.184 53.189 52.037 -0.053 0.000 0.635 283 A CB -0.810 18.194 19.000 0.007 0.000 0.810 283 A HN 0.796 nan 8.150 nan 0.000 0.446 284 M N 0.313 119.859 119.600 -0.091 0.000 2.108 284 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 284 M C 1.480 177.610 176.300 -0.284 0.000 1.066 284 M CA 1.420 56.582 55.300 -0.231 0.000 1.107 284 M CB -1.497 31.048 32.600 -0.091 0.000 1.356 284 M HN 0.405 nan 8.290 nan 0.000 0.406 285 D N -0.036 120.335 120.400 -0.047 0.000 2.116 285 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 285 D C 2.185 178.493 176.300 0.014 0.000 0.998 285 D CA 1.307 55.344 54.000 0.062 0.000 0.836 285 D CB -0.342 40.529 40.800 0.117 0.000 0.951 285 D HN 0.203 nan 8.370 nan 0.000 0.449 286 V N 1.001 120.886 119.914 -0.049 0.000 2.490 286 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 286 V C 2.638 178.668 176.094 -0.107 0.000 1.061 286 V CA 0.960 63.218 62.300 -0.070 0.000 1.064 286 V CB -0.357 31.392 31.823 -0.123 0.000 0.670 286 V HN 0.054 nan 8.190 nan 0.000 0.461 287 V N -1.313 118.474 119.914 -0.212 0.000 2.453 287 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 287 V C 2.086 178.021 176.094 -0.265 0.000 1.048 287 V CA 1.825 63.967 62.300 -0.263 0.000 1.049 287 V CB -0.738 30.854 31.823 -0.385 0.000 0.672 287 V HN 0.543 nan 8.190 nan 0.000 0.457 288 Y N 0.309 120.529 120.300 -0.134 0.000 2.263 288 Y HA -0.060 4.490 4.550 -0.000 0.000 0.292 288 Y C 2.560 178.446 175.900 -0.024 0.000 1.130 288 Y CA 0.826 58.792 58.100 -0.224 0.000 1.179 288 Y CB -0.390 37.634 38.460 -0.727 0.000 0.998 288 Y HN 0.209 nan 8.280 nan 0.000 0.532 289 A N 0.327 123.258 122.820 0.184 0.000 1.902 289 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 289 A C 2.176 179.816 177.584 0.095 0.000 1.181 289 A CA 1.403 53.576 52.037 0.226 0.000 0.623 289 A CB -0.968 18.119 19.000 0.146 0.000 0.818 289 A HN 0.455 nan 8.150 nan 0.000 0.443 290 L N -0.879 120.364 121.223 0.032 0.000 1.988 290 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 290 L C 2.669 179.575 176.870 0.060 0.000 1.071 290 L CA 1.931 56.784 54.840 0.022 0.000 0.744 290 L CB -0.462 41.602 42.059 0.009 0.000 0.893 290 L HN 0.418 nan 8.230 nan 0.000 0.433 291 K N 0.030 120.473 120.400 0.071 0.000 2.074 291 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 291 K C 2.280 178.940 176.600 0.101 0.000 1.048 291 K CA 1.486 57.830 56.287 0.094 0.000 0.926 291 K CB -0.035 32.533 32.500 0.113 0.000 0.713 291 K HN 0.178 nan 8.250 nan 0.000 0.444 292 R N 0.247 120.822 120.500 0.126 0.000 2.117 292 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 292 R C 1.628 177.975 176.300 0.078 0.000 1.143 292 R CA 1.652 57.824 56.100 0.120 0.000 0.968 292 R CB -0.058 30.341 30.300 0.166 0.000 0.863 292 R HN 0.432 nan 8.270 nan 0.000 0.444 293 Q N -0.575 119.264 119.800 0.065 0.000 2.222 293 Q HA 0.139 4.479 4.340 -0.000 0.000 0.206 293 Q C 0.238 176.274 176.000 0.061 0.000 0.877 293 Q CA 0.263 56.096 55.803 0.050 0.000 0.958 293 Q CB 1.150 29.905 28.738 0.029 0.000 1.075 293 Q HN 0.432 nan 8.270 nan 0.000 0.483 294 G N 2.341 111.179 108.800 0.064 0.000 2.350 294 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.298 294 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.298 294 G C 0.235 175.176 174.900 0.067 0.000 1.037 294 G CA 0.022 45.159 45.100 0.061 0.000 1.074 294 G HN 0.205 nan 8.290 nan 0.000 0.511 295 R N -0.299 120.247 120.500 0.077 0.000 2.582 295 R HA 0.116 4.456 4.340 -0.000 0.000 0.453 295 R C 0.813 177.159 176.300 0.075 0.000 0.969 295 R CA 0.287 56.441 56.100 0.090 0.000 1.113 295 R CB -0.408 29.985 30.300 0.154 0.000 1.507 295 R HN 0.426 nan 8.270 nan 0.000 0.587 296 T N 1.983 116.579 114.554 0.070 0.000 2.720 296 T HA -0.116 4.234 4.350 -0.000 0.000 0.255 296 T C 0.243 174.996 174.700 0.087 0.000 1.021 296 T CA 0.711 62.867 62.100 0.093 0.000 1.145 296 T CB 0.366 69.305 68.868 0.119 0.000 1.036 296 T HN 0.068 nan 8.240 nan 0.000 0.479 297 L N 4.117 125.432 121.223 0.154 0.000 2.362 297 L HA 0.603 4.943 4.340 -0.000 0.000 0.275 297 L C -1.390 175.709 176.870 0.381 0.000 0.998 297 L CA -0.796 54.158 54.840 0.189 0.000 0.820 297 L CB 1.217 43.368 42.059 0.153 0.000 1.270 297 L HN 0.497 nan 8.230 nan 0.000 0.415 298 Y N 3.111 123.461 120.300 0.083 0.000 2.457 298 Y HA 0.689 5.239 4.550 -0.000 0.000 0.333 298 Y C 1.211 177.149 175.900 0.062 0.000 1.119 298 Y CA -1.007 57.125 58.100 0.053 0.000 1.143 298 Y CB 1.992 40.465 38.460 0.022 0.000 1.230 298 Y HN 0.733 nan 8.280 nan 0.000 0.469 299 G N 0.549 109.420 108.800 0.119 0.000 2.253 299 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.209 299 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.209 299 G C -0.013 174.611 174.900 -0.460 0.000 0.997 299 G CA -0.346 44.670 45.100 -0.139 0.000 0.640 299 G HN 0.431 nan 8.290 nan 0.000 0.496 300 F N 1.386 121.335 119.950 -0.002 0.000 2.879 300 F HA 0.520 5.047 4.527 -0.000 0.000 0.354 300 F C 1.526 177.292 175.800 -0.056 0.000 1.291 300 F CA 0.353 58.337 58.000 -0.026 0.000 1.238 300 F CB 1.233 40.217 39.000 -0.027 0.000 1.005 300 F HN 0.787 nan 8.300 nan 0.000 0.508 301 G N 0.060 108.870 108.800 0.016 0.000 2.141 301 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.242 301 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.242 301 G C 0.823 175.695 174.900 -0.046 0.000 0.982 301 G CA -0.256 44.835 45.100 -0.015 0.000 0.662 301 G HN 0.817 nan 8.290 nan 0.000 0.527 302 G N 0.000 108.771 108.800 -0.048 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 45.045 45.100 -0.091 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925