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 1m18_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 0.003 0.000 1.064 221 V N 2.947 122.863 119.914 0.003 0.000 2.432 221 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 221 V C -0.188 175.908 176.094 0.004 0.000 1.043 221 V CA -0.571 61.731 62.300 0.003 0.000 0.925 221 V CB 0.831 32.656 31.823 0.003 0.000 0.985 221 V HN 0.410 nan 8.190 nan 0.000 0.466 222 L N 7.765 128.991 121.223 0.004 0.000 2.257 222 L HA 0.685 5.025 4.340 -0.000 0.000 0.290 222 L C 0.288 177.161 176.870 0.005 0.000 1.044 222 L CA -0.304 54.539 54.840 0.005 0.000 0.810 222 L CB 0.519 42.581 42.059 0.006 0.000 1.193 222 L HN 0.720 nan 8.230 nan 0.000 0.425 223 R N 1.178 121.681 120.500 0.006 0.000 2.668 223 R HA 0.385 4.725 4.340 -0.000 0.000 0.272 223 R C -0.765 175.539 176.300 0.007 0.000 1.019 223 R CA -0.887 55.217 56.100 0.006 0.000 0.894 223 R CB 1.420 31.723 30.300 0.005 0.000 1.228 223 R HN 0.446 nan 8.270 nan 0.000 0.460 224 D N 0.349 120.754 120.400 0.008 0.000 2.983 224 D HA -0.160 4.480 4.640 -0.000 0.000 0.225 224 D C 0.031 176.337 176.300 0.010 0.000 1.174 224 D CA 1.164 55.170 54.000 0.009 0.000 0.831 224 D CB -0.614 40.190 40.800 0.007 0.000 1.104 224 D HN 0.722 nan 8.370 nan 0.000 0.421 225 N N -0.106 118.600 118.700 0.011 0.000 2.453 225 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 225 N C 1.860 177.379 175.510 0.015 0.000 1.041 225 N CA 0.622 53.679 53.050 0.011 0.000 0.900 225 N CB -0.036 38.458 38.487 0.011 0.000 0.961 225 N HN 0.446 nan 8.380 nan 0.000 0.443 226 I N 1.883 122.464 120.570 0.018 0.000 2.530 226 I HA -0.209 3.961 4.170 -0.000 0.000 0.257 226 I C 1.829 177.959 176.117 0.021 0.000 1.179 226 I CA 1.250 62.563 61.300 0.023 0.000 1.440 226 I CB -0.128 37.887 38.000 0.026 0.000 1.087 226 I HN 0.009 nan 8.210 nan 0.000 0.440 227 Q N 0.042 119.851 119.800 0.016 0.000 2.436 227 Q HA 0.065 4.405 4.340 -0.000 0.000 0.209 227 Q C 2.136 178.140 176.000 0.007 0.000 0.965 227 Q CA 1.005 56.815 55.803 0.011 0.000 0.910 227 Q CB -0.555 28.186 28.738 0.006 0.000 0.980 227 Q HN 0.625 nan 8.270 nan 0.000 0.491 228 G N 0.654 109.459 108.800 0.009 0.000 2.559 228 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 228 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 228 G C 0.742 175.647 174.900 0.009 0.000 1.126 228 G CA -0.004 45.099 45.100 0.007 0.000 0.778 228 G HN 0.173 nan 8.290 nan 0.000 0.543 229 I N 3.344 123.923 120.570 0.015 0.000 2.243 229 I HA 0.143 4.313 4.170 -0.000 0.000 0.297 229 I C 1.136 177.263 176.117 0.017 0.000 1.161 229 I CA -0.791 60.522 61.300 0.021 0.000 1.298 229 I CB -0.967 37.053 38.000 0.032 0.000 1.475 229 I HN -0.017 nan 8.210 nan 0.000 0.561 230 T N 1.442 115.996 114.554 0.000 0.000 2.813 230 T HA 0.116 4.466 4.350 -0.000 0.000 0.297 230 T C 1.287 175.960 174.700 -0.046 0.000 1.036 230 T CA -0.457 61.626 62.100 -0.029 0.000 1.044 230 T CB 1.647 70.493 68.868 -0.038 0.000 0.993 230 T HN 0.633 nan 8.240 nan 0.000 0.535 231 K N 0.950 121.257 120.400 -0.156 0.000 2.057 231 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 231 K C -0.892 175.599 176.600 -0.182 0.000 1.049 231 K CA 1.095 57.161 56.287 -0.369 0.000 0.931 231 K CB -1.189 30.917 32.500 -0.657 0.000 0.714 231 K HN 0.431 nan 8.250 nan 0.000 0.440 232 P HA -0.068 nan 4.420 nan 0.000 0.216 232 P C 0.943 178.244 177.300 0.002 0.000 1.153 232 P CA 1.749 64.823 63.100 -0.044 0.000 0.844 232 P CB -0.025 31.649 31.700 -0.043 0.000 0.787 233 A N -0.608 122.214 122.820 0.003 0.000 1.933 233 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 233 A C 2.157 179.768 177.584 0.045 0.000 1.175 233 A CA 1.393 53.442 52.037 0.020 0.000 0.628 233 A CB -1.631 17.378 19.000 0.014 0.000 0.814 233 A HN 0.122 nan 8.150 nan 0.000 0.444 234 I N -1.241 119.379 120.570 0.083 0.000 2.439 234 I HA -0.194 3.975 4.170 -0.000 0.000 0.251 234 I C 2.737 178.937 176.117 0.138 0.000 1.139 234 I CA 0.783 62.161 61.300 0.130 0.000 1.438 234 I CB -0.283 37.866 38.000 0.249 0.000 1.085 234 I HN 0.282 nan 8.210 nan 0.000 0.427 235 R N 0.683 121.279 120.500 0.161 0.000 2.066 235 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 235 R C 2.477 178.815 176.300 0.063 0.000 1.131 235 R CA 1.300 57.479 56.100 0.132 0.000 0.955 235 R CB -0.260 30.105 30.300 0.108 0.000 0.851 235 R HN 0.341 nan 8.270 nan 0.000 0.432 236 R N 0.560 121.086 120.500 0.044 0.000 2.096 236 R HA -0.151 4.188 4.340 -0.000 0.000 0.240 236 R C 2.446 178.756 176.300 0.017 0.000 1.139 236 R CA 1.477 57.592 56.100 0.025 0.000 0.952 236 R CB -0.582 29.729 30.300 0.018 0.000 0.854 236 R HN 0.198 nan 8.270 nan 0.000 0.436 237 L N 0.184 121.417 121.223 0.017 0.000 2.042 237 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 237 L C 2.723 179.590 176.870 -0.004 0.000 1.076 237 L CA 1.400 56.240 54.840 0.001 0.000 0.749 237 L CB -0.596 41.459 42.059 -0.005 0.000 0.893 237 L HN 0.276 nan 8.230 nan 0.000 0.432 238 A N -0.459 122.364 122.820 0.004 0.000 1.933 238 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 238 A C 2.368 179.950 177.584 -0.004 0.000 1.175 238 A CA 1.198 53.230 52.037 -0.007 0.000 0.628 238 A CB -0.347 18.648 19.000 -0.007 0.000 0.814 238 A HN 0.240 nan 8.150 nan 0.000 0.444 239 R N -0.450 120.054 120.500 0.006 0.000 2.073 239 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 239 R C 2.262 178.562 176.300 -0.001 0.000 1.134 239 R CA 1.687 57.790 56.100 0.005 0.000 0.952 239 R CB -0.829 29.477 30.300 0.010 0.000 0.850 239 R HN 0.665 nan 8.270 nan 0.000 0.433 240 R N 0.294 120.793 120.500 -0.002 0.000 2.200 240 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 240 R C 1.692 177.985 176.300 -0.011 0.000 1.127 240 R CA 1.521 57.618 56.100 -0.006 0.000 0.989 240 R CB -0.340 29.956 30.300 -0.006 0.000 0.869 240 R HN 0.299 nan 8.270 nan 0.000 0.459 241 G N -1.485 107.307 108.800 -0.014 0.000 3.141 241 G HA2 0.197 4.157 3.960 -0.000 0.000 0.218 241 G HA3 0.197 4.157 3.960 -0.000 0.000 0.218 241 G C 0.735 175.625 174.900 -0.017 0.000 1.170 241 G CA 0.226 45.314 45.100 -0.020 0.000 0.769 241 G HN 0.492 nan 8.290 nan 0.000 0.546 242 G N -0.981 107.812 108.800 -0.012 0.000 2.143 242 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.249 242 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.249 242 G C 0.233 175.127 174.900 -0.010 0.000 0.981 242 G CA 0.129 45.223 45.100 -0.010 0.000 0.665 242 G HN 0.667 nan 8.290 nan 0.000 0.528 243 V N 0.799 120.706 119.914 -0.012 0.000 2.530 243 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 243 V C 1.498 177.588 176.094 -0.006 0.000 1.048 243 V CA 0.860 63.152 62.300 -0.013 0.000 0.997 243 V CB 1.625 33.435 31.823 -0.021 0.000 0.987 243 V HN 0.379 nan 8.190 nan 0.000 0.477 244 K N 3.863 124.260 120.400 -0.006 0.000 2.244 244 K HA 0.230 4.550 4.320 -0.000 0.000 0.200 244 K C 0.913 177.515 176.600 0.003 0.000 1.052 244 K CA 0.224 56.510 56.287 -0.001 0.000 0.980 244 K CB 0.452 32.951 32.500 -0.002 0.000 0.838 244 K HN 0.580 nan 8.250 nan 0.000 0.481 245 R N 0.670 121.168 120.500 -0.004 0.000 2.628 245 R HA 0.459 4.799 4.340 -0.000 0.000 0.288 245 R C -1.501 174.790 176.300 -0.015 0.000 0.980 245 R CA -0.518 55.581 56.100 -0.001 0.000 0.891 245 R CB 1.445 31.743 30.300 -0.002 0.000 1.188 245 R HN 0.019 nan 8.270 nan 0.000 0.450 246 I N 2.752 123.317 120.570 -0.009 0.000 2.447 246 I HA 0.206 4.375 4.170 -0.000 0.000 0.287 246 I C 0.134 176.217 176.117 -0.056 0.000 1.023 246 I CA -0.740 60.526 61.300 -0.057 0.000 1.083 246 I CB 2.127 40.086 38.000 -0.068 0.000 1.245 246 I HN 0.650 nan 8.210 nan 0.000 0.434 247 S N 3.705 119.351 115.700 -0.090 0.000 2.585 247 S HA 0.193 4.663 4.470 -0.000 0.000 0.273 247 S C 1.403 175.960 174.600 -0.071 0.000 1.339 247 S CA 0.048 58.214 58.200 -0.057 0.000 1.028 247 S CB 1.495 64.661 63.200 -0.055 0.000 0.906 247 S HN 0.865 nan 8.310 nan 0.000 0.528 248 G N 1.261 110.078 108.800 0.029 0.000 2.479 248 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.220 248 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.220 248 G C 1.066 176.016 174.900 0.084 0.000 1.115 248 G CA 0.528 45.704 45.100 0.127 0.000 0.757 248 G HN 0.725 nan 8.290 nan 0.000 0.560 249 L N 0.560 121.775 121.223 -0.014 0.000 2.554 249 L HA 0.161 4.501 4.340 -0.000 0.000 0.226 249 L C 2.292 179.101 176.870 -0.103 0.000 1.137 249 L CA -0.392 54.436 54.840 -0.021 0.000 0.863 249 L CB -0.071 41.977 42.059 -0.018 0.000 0.985 249 L HN 0.096 nan 8.230 nan 0.000 0.451 250 I N -0.388 120.018 120.570 -0.273 0.000 2.286 250 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 250 I C 2.442 178.358 176.117 -0.335 0.000 1.115 250 I CA 1.829 62.912 61.300 -0.361 0.000 1.392 250 I CB -0.866 36.831 38.000 -0.504 0.000 1.065 250 I HN 0.247 nan 8.210 nan 0.000 0.418 251 Y N 1.043 121.341 120.300 -0.005 0.000 2.165 251 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 251 Y C 2.624 178.523 175.900 -0.002 0.000 1.155 251 Y CA 0.974 59.072 58.100 -0.004 0.000 1.164 251 Y CB -0.773 37.685 38.460 -0.003 0.000 0.978 251 Y HN 0.135 nan 8.280 nan 0.000 0.513 252 E N 0.282 120.551 120.200 0.115 0.000 2.107 252 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 252 E C 2.102 178.721 176.600 0.032 0.000 0.982 252 E CA 0.995 57.436 56.400 0.069 0.000 0.809 252 E CB -0.112 29.621 29.700 0.055 0.000 0.756 252 E HN 0.488 nan 8.360 nan 0.000 0.459 253 E N 0.178 120.380 120.200 0.003 0.000 2.051 253 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 253 E C 1.935 178.531 176.600 -0.008 0.000 0.991 253 E CA 1.893 58.286 56.400 -0.012 0.000 0.799 253 E CB -0.235 29.442 29.700 -0.038 0.000 0.748 253 E HN 0.091 nan 8.360 nan 0.000 0.449 254 T N 0.428 114.972 114.554 -0.016 0.000 2.720 254 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 254 T C 1.821 176.531 174.700 0.016 0.000 1.037 254 T CA 1.503 63.598 62.100 -0.009 0.000 1.144 254 T CB -0.238 68.624 68.868 -0.011 0.000 0.864 254 T HN 0.180 nan 8.240 nan 0.000 0.444 255 R N 0.441 120.962 120.500 0.036 0.000 2.081 255 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 255 R C 2.926 179.248 176.300 0.037 0.000 1.131 255 R CA 1.366 57.490 56.100 0.041 0.000 0.960 255 R CB -0.717 29.612 30.300 0.048 0.000 0.856 255 R HN 0.449 nan 8.270 nan 0.000 0.436 256 G N 0.210 109.029 108.800 0.031 0.000 2.408 256 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 256 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 256 G C 1.447 176.370 174.900 0.038 0.000 1.150 256 G CA 0.500 45.619 45.100 0.031 0.000 0.776 256 G HN 0.126 nan 8.290 nan 0.000 0.542 257 V N 0.590 120.523 119.914 0.032 0.000 2.358 257 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 257 V C 2.640 178.779 176.094 0.075 0.000 1.047 257 V CA 1.557 63.882 62.300 0.041 0.000 1.035 257 V CB -0.248 31.581 31.823 0.010 0.000 0.658 257 V HN 0.367 nan 8.190 nan 0.000 0.452 258 L N 0.215 121.473 121.223 0.058 0.000 2.093 258 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 258 L C 2.330 179.283 176.870 0.139 0.000 1.085 258 L CA 1.985 56.882 54.840 0.094 0.000 0.755 258 L CB -0.835 41.253 42.059 0.049 0.000 0.904 258 L HN 0.186 nan 8.230 nan 0.000 0.435 259 K N -0.918 119.535 120.400 0.088 0.000 2.032 259 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 259 K C 1.946 178.591 176.600 0.075 0.000 1.048 259 K CA 1.867 58.197 56.287 0.072 0.000 0.927 259 K CB -0.156 32.371 32.500 0.046 0.000 0.712 259 K HN 0.304 nan 8.250 nan 0.000 0.441 260 V N 1.090 121.052 119.914 0.081 0.000 2.343 260 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 260 V C 2.039 178.186 176.094 0.088 0.000 1.051 260 V CA 1.864 64.205 62.300 0.068 0.000 1.036 260 V CB -0.557 31.306 31.823 0.066 0.000 0.654 260 V HN 0.319 nan 8.190 nan 0.000 0.451 261 F N 0.293 120.242 119.950 -0.002 0.000 2.095 261 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 261 F C 2.056 177.854 175.800 -0.003 0.000 1.104 261 F CA 1.830 59.828 58.000 -0.003 0.000 1.232 261 F CB -0.231 38.767 39.000 -0.005 0.000 0.987 261 F HN 0.026 nan 8.300 nan 0.000 0.475 262 L N -0.173 121.094 121.223 0.074 0.000 2.093 262 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 262 L C 2.378 179.195 176.870 -0.088 0.000 1.085 262 L CA 1.452 56.269 54.840 -0.037 0.000 0.755 262 L CB -0.712 41.390 42.059 0.071 0.000 0.904 262 L HN 0.169 nan 8.230 nan 0.000 0.435 263 E N 0.088 120.261 120.200 -0.045 0.000 2.058 263 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 263 E C 1.920 178.471 176.600 -0.082 0.000 0.997 263 E CA 1.340 57.712 56.400 -0.046 0.000 0.801 263 E CB -0.046 29.641 29.700 -0.021 0.000 0.746 263 E HN 0.449 nan 8.360 nan 0.000 0.450 264 N N 0.126 118.754 118.700 -0.119 0.000 2.120 264 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 264 N C 1.886 177.291 175.510 -0.175 0.000 1.024 264 N CA 0.930 53.898 53.050 -0.138 0.000 0.852 264 N CB -0.258 38.142 38.487 -0.144 0.000 1.003 264 N HN 0.028 nan 8.380 nan 0.000 0.424 265 V N 1.428 121.174 119.914 -0.280 0.000 2.346 265 V HA -0.071 4.049 4.120 -0.000 0.000 0.244 265 V C 2.252 178.273 176.094 -0.122 0.000 1.037 265 V CA 0.968 63.118 62.300 -0.249 0.000 1.029 265 V CB -0.363 31.222 31.823 -0.398 0.000 0.663 265 V HN 0.168 nan 8.190 nan 0.000 0.454 266 I N 0.047 120.552 120.570 -0.107 0.000 2.286 266 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 266 I C 2.732 178.829 176.117 -0.034 0.000 1.115 266 I CA 1.655 62.924 61.300 -0.052 0.000 1.392 266 I CB -0.419 37.557 38.000 -0.040 0.000 1.065 266 I HN 0.242 nan 8.210 nan 0.000 0.418 267 R N 1.120 121.591 120.500 -0.049 0.000 2.083 267 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 267 R C 1.778 178.052 176.300 -0.044 0.000 1.137 267 R CA 2.292 58.366 56.100 -0.043 0.000 0.951 267 R CB -0.190 30.079 30.300 -0.051 0.000 0.851 267 R HN 0.262 nan 8.270 nan 0.000 0.434 268 D N 0.127 120.501 120.400 -0.042 0.000 2.144 268 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 268 D C 1.750 178.091 176.300 0.068 0.000 0.978 268 D CA 1.431 55.408 54.000 -0.038 0.000 0.833 268 D CB -0.266 40.538 40.800 0.006 0.000 0.961 268 D HN 0.410 nan 8.370 nan 0.000 0.470 269 A N 0.511 123.398 122.820 0.112 0.000 1.877 269 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 269 A C 2.443 180.112 177.584 0.143 0.000 1.186 269 A CA 1.287 53.432 52.037 0.180 0.000 0.620 269 A CB -0.818 18.225 19.000 0.072 0.000 0.822 269 A HN 0.149 nan 8.150 nan 0.000 0.443 270 V N -0.044 119.905 119.914 0.059 0.000 2.490 270 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 270 V C 2.652 178.766 176.094 0.033 0.000 1.061 270 V CA 2.340 64.665 62.300 0.042 0.000 1.064 270 V CB -1.191 30.641 31.823 0.014 0.000 0.670 270 V HN 0.625 nan 8.190 nan 0.000 0.461 271 T N -1.075 113.466 114.554 -0.021 0.000 2.821 271 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 271 T C 1.761 176.422 174.700 -0.065 0.000 1.046 271 T CA 1.451 63.499 62.100 -0.086 0.000 1.139 271 T CB -0.313 68.433 68.868 -0.203 0.000 0.871 271 T HN 0.454 nan 8.240 nan 0.000 0.454 272 Y N 1.830 122.168 120.300 0.063 0.000 2.242 272 Y HA -0.090 4.459 4.550 -0.000 0.000 0.291 272 Y C 2.919 178.891 175.900 0.119 0.000 1.137 272 Y CA 0.724 58.881 58.100 0.096 0.000 1.181 272 Y CB -1.092 37.439 38.460 0.119 0.000 0.989 272 Y HN 0.174 nan 8.280 nan 0.000 0.527 273 T N -0.291 114.398 114.554 0.225 0.000 2.643 273 T HA -0.186 4.164 4.350 -0.000 0.000 0.264 273 T C 1.706 176.474 174.700 0.114 0.000 1.045 273 T CA 1.740 63.927 62.100 0.146 0.000 1.155 273 T CB -0.283 68.642 68.868 0.094 0.000 0.863 273 T HN 0.386 nan 8.240 nan 0.000 0.420 274 E N 0.032 120.284 120.200 0.087 0.000 2.085 274 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 274 E C 2.131 178.769 176.600 0.062 0.000 0.994 274 E CA 1.305 57.739 56.400 0.056 0.000 0.801 274 E CB -0.242 29.478 29.700 0.035 0.000 0.743 274 E HN 0.597 nan 8.360 nan 0.000 0.453 275 H N 0.409 119.496 119.070 0.028 0.000 2.387 275 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 275 H C 1.704 177.061 175.328 0.049 0.000 1.099 275 H CA 1.698 57.765 56.048 0.031 0.000 1.315 275 H CB 0.006 29.789 29.762 0.035 0.000 1.380 275 H HN 0.136 nan 8.280 nan 0.000 0.513 276 A N 0.083 122.983 122.820 0.133 0.000 2.235 276 A HA 0.057 4.377 4.320 -0.000 0.000 0.208 276 A C 0.781 178.373 177.584 0.014 0.000 1.172 276 A CA 0.609 52.696 52.037 0.084 0.000 0.786 276 A CB -0.282 18.805 19.000 0.144 0.000 0.804 276 A HN 0.570 nan 8.150 nan 0.000 0.479 277 K N -1.038 119.356 120.400 -0.009 0.000 3.117 277 K HA -0.194 4.126 4.320 -0.000 0.000 0.269 277 K C -0.041 176.564 176.600 0.008 0.000 1.098 277 K CA 1.176 57.454 56.287 -0.015 0.000 0.785 277 K CB -1.360 31.117 32.500 -0.038 0.000 1.242 277 K HN 0.912 nan 8.250 nan 0.000 0.491 278 R N -0.870 119.646 120.500 0.026 0.000 2.919 278 R HA 0.468 4.808 4.340 -0.000 0.000 0.260 278 R C 0.027 176.343 176.300 0.026 0.000 1.067 278 R CA -1.181 54.935 56.100 0.027 0.000 1.003 278 R CB 0.818 31.138 30.300 0.033 0.000 1.192 278 R HN -0.106 nan 8.270 nan 0.000 0.488 279 K N 0.018 120.431 120.400 0.022 0.000 2.358 279 K HA 0.162 4.482 4.320 -0.000 0.000 0.200 279 K C -0.548 176.064 176.600 0.020 0.000 1.030 279 K CA 0.189 56.487 56.287 0.019 0.000 1.097 279 K CB 1.271 33.779 32.500 0.013 0.000 0.862 279 K HN 0.515 nan 8.250 nan 0.000 0.534 280 T N 1.587 116.155 114.554 0.024 0.000 2.791 280 T HA 0.218 4.568 4.350 -0.000 0.000 0.288 280 T C -0.183 174.533 174.700 0.028 0.000 0.999 280 T CA -0.551 61.563 62.100 0.023 0.000 0.952 280 T CB 2.038 70.918 68.868 0.020 0.000 0.938 280 T HN -0.238 nan 8.240 nan 0.000 0.444 281 V N 5.391 125.319 119.914 0.024 0.000 2.421 281 V HA 0.207 4.326 4.120 -0.000 0.000 0.271 281 V C 1.283 177.384 176.094 0.012 0.000 1.031 281 V CA -0.341 61.974 62.300 0.025 0.000 1.032 281 V CB -0.295 31.538 31.823 0.017 0.000 1.009 281 V HN 1.065 nan 8.190 nan 0.000 0.477 282 T N 2.509 117.068 114.554 0.009 0.000 2.902 282 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 282 T C 1.378 176.052 174.700 -0.043 0.000 0.992 282 T CA -0.103 61.991 62.100 -0.010 0.000 1.015 282 T CB 1.767 70.628 68.868 -0.012 0.000 1.044 282 T HN 0.636 nan 8.240 nan 0.000 0.520 283 A N 1.446 124.244 122.820 -0.036 0.000 1.940 283 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 283 A C 2.321 179.820 177.584 -0.141 0.000 1.176 283 A CA 1.377 53.382 52.037 -0.053 0.000 0.631 283 A CB -0.894 18.140 19.000 0.056 0.000 0.814 283 A HN 0.775 nan 8.150 nan 0.000 0.446 284 M N -0.022 119.461 119.600 -0.195 0.000 2.229 284 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 284 M C 1.263 177.220 176.300 -0.571 0.000 1.063 284 M CA 1.181 56.200 55.300 -0.469 0.000 1.114 284 M CB -1.401 30.930 32.600 -0.447 0.000 1.387 284 M HN 0.358 nan 8.290 nan 0.000 0.420 285 D N 0.007 120.271 120.400 -0.228 0.000 2.117 285 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 285 D C 2.263 178.522 176.300 -0.069 0.000 0.987 285 D CA 1.061 55.017 54.000 -0.074 0.000 0.829 285 D CB -0.218 40.622 40.800 0.067 0.000 0.961 285 D HN 0.161 nan 8.370 nan 0.000 0.460 286 V N 0.740 120.595 119.914 -0.098 0.000 2.307 286 V HA -0.193 3.926 4.120 -0.000 0.000 0.245 286 V C 2.692 178.725 176.094 -0.102 0.000 1.045 286 V CA 0.978 63.227 62.300 -0.084 0.000 1.024 286 V CB -0.486 31.262 31.823 -0.124 0.000 0.651 286 V HN 0.046 nan 8.190 nan 0.000 0.449 287 V N -0.804 119.003 119.914 -0.180 0.000 2.332 287 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 287 V C 2.299 178.349 176.094 -0.073 0.000 1.055 287 V CA 2.142 64.355 62.300 -0.145 0.000 1.038 287 V CB -0.838 30.861 31.823 -0.207 0.000 0.651 287 V HN 0.518 nan 8.190 nan 0.000 0.450 288 Y N 0.553 120.763 120.300 -0.149 0.000 2.242 288 Y HA -0.022 4.528 4.550 -0.000 0.000 0.291 288 Y C 2.506 178.352 175.900 -0.090 0.000 1.137 288 Y CA 0.537 58.487 58.100 -0.251 0.000 1.181 288 Y CB -1.406 36.631 38.460 -0.706 0.000 0.989 288 Y HN 0.190 nan 8.280 nan 0.000 0.527 289 A N 0.338 123.254 122.820 0.160 0.000 1.858 289 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 289 A C 2.344 179.989 177.584 0.101 0.000 1.190 289 A CA 1.611 53.785 52.037 0.229 0.000 0.617 289 A CB -1.183 17.912 19.000 0.158 0.000 0.827 289 A HN 0.433 nan 8.150 nan 0.000 0.443 290 L N -0.570 120.679 121.223 0.044 0.000 2.042 290 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 290 L C 2.685 179.591 176.870 0.059 0.000 1.076 290 L CA 2.059 56.916 54.840 0.029 0.000 0.749 290 L CB -0.412 41.661 42.059 0.024 0.000 0.893 290 L HN 0.502 nan 8.230 nan 0.000 0.432 291 K N 0.169 120.620 120.400 0.085 0.000 2.057 291 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 291 K C 2.317 178.966 176.600 0.081 0.000 1.050 291 K CA 1.102 57.444 56.287 0.091 0.000 0.935 291 K CB 0.002 32.574 32.500 0.120 0.000 0.715 291 K HN 0.161 nan 8.250 nan 0.000 0.439 292 R N 0.501 121.062 120.500 0.101 0.000 2.117 292 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 292 R C 1.777 178.110 176.300 0.054 0.000 1.143 292 R CA 1.756 57.909 56.100 0.089 0.000 0.968 292 R CB -0.080 30.296 30.300 0.127 0.000 0.863 292 R HN 0.369 nan 8.270 nan 0.000 0.444 293 Q N -0.796 119.032 119.800 0.046 0.000 2.322 293 Q HA 0.106 4.446 4.340 -0.000 0.000 0.203 293 Q C 0.340 176.363 176.000 0.040 0.000 0.923 293 Q CA 0.310 56.129 55.803 0.027 0.000 0.949 293 Q CB 0.856 29.591 28.738 -0.004 0.000 1.039 293 Q HN 0.487 nan 8.270 nan 0.000 0.496 294 G N 1.877 110.703 108.800 0.044 0.000 2.338 294 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.296 294 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.296 294 G C 0.225 175.152 174.900 0.046 0.000 1.040 294 G CA 0.422 45.547 45.100 0.041 0.000 1.004 294 G HN 0.246 nan 8.290 nan 0.000 0.509 295 R N -0.069 120.463 120.500 0.054 0.000 2.688 295 R HA 0.314 4.654 4.340 -0.000 0.000 0.396 295 R C 0.849 177.178 176.300 0.049 0.000 1.081 295 R CA 0.045 56.185 56.100 0.067 0.000 1.093 295 R CB -0.208 30.162 30.300 0.117 0.000 1.338 295 R HN 0.216 nan 8.270 nan 0.000 0.613 296 T N 1.126 115.698 114.554 0.030 0.000 2.867 296 T HA -0.010 4.340 4.350 -0.000 0.000 0.290 296 T C -0.294 174.406 174.700 -0.001 0.000 1.025 296 T CA 0.659 62.778 62.100 0.032 0.000 1.146 296 T CB 0.253 69.136 68.868 0.026 0.000 1.024 296 T HN 0.157 nan 8.240 nan 0.000 0.519 297 L N 4.886 126.158 121.223 0.080 0.000 2.356 297 L HA 0.535 4.875 4.340 -0.000 0.000 0.277 297 L C -1.486 175.572 176.870 0.313 0.000 0.996 297 L CA -0.783 54.128 54.840 0.118 0.000 0.822 297 L CB 1.089 43.216 42.059 0.113 0.000 1.256 297 L HN 0.453 nan 8.230 nan 0.000 0.413 298 Y N 3.642 124.010 120.300 0.114 0.000 2.387 298 Y HA 0.656 5.205 4.550 -0.000 0.000 0.330 298 Y C 1.252 177.223 175.900 0.118 0.000 1.133 298 Y CA -0.960 57.195 58.100 0.093 0.000 1.152 298 Y CB 1.864 40.354 38.460 0.051 0.000 1.215 298 Y HN 0.759 nan 8.280 nan 0.000 0.466 299 G N 1.131 110.038 108.800 0.179 0.000 2.229 299 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.189 299 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.189 299 G C -0.031 174.655 174.900 -0.355 0.000 1.000 299 G CA -0.361 44.695 45.100 -0.073 0.000 0.663 299 G HN 0.460 nan 8.290 nan 0.000 0.493 300 F N 0.887 120.843 119.950 0.010 0.000 2.814 300 F HA 0.519 5.046 4.527 -0.000 0.000 0.326 300 F C 1.572 177.341 175.800 -0.051 0.000 1.159 300 F CA 0.439 58.427 58.000 -0.020 0.000 1.234 300 F CB 1.398 40.385 39.000 -0.021 0.000 1.016 300 F HN 0.759 nan 8.300 nan 0.000 0.510 301 G N -0.269 108.559 108.800 0.047 0.000 2.184 301 G HA2 0.145 4.105 3.960 -0.000 0.000 0.206 301 G HA3 0.145 4.105 3.960 -0.000 0.000 0.206 301 G C 0.302 175.196 174.900 -0.010 0.000 0.995 301 G CA -0.305 44.794 45.100 -0.002 0.000 0.651 301 G HN 0.902 nan 8.290 nan 0.000 0.511 302 G N 0.000 108.816 108.800 0.027 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 45.124 45.100 0.040 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925