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 1m1a_1_F DATA FIRST_RESID 210 DATA SEQUENCE LGKGGAKRHR KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK DATA SEQUENCE VFLENVIRDA 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 210 L HA 0.000 nan 4.340 nan 0.000 0.249 210 L C 0.000 176.865 176.870 -0.008 0.000 1.165 210 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 210 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 211 G N 1.961 110.754 108.800 -0.011 0.000 2.212 211 G HA2 -0.274 3.686 3.960 0.000 0.000 0.255 211 G HA3 -0.274 3.686 3.960 0.000 0.000 0.255 211 G C 0.067 174.960 174.900 -0.012 0.000 1.062 211 G CA 0.889 45.982 45.100 -0.011 0.000 0.815 211 G HN 1.061 nan 8.290 nan 0.000 0.497 212 K N -1.051 119.341 120.400 -0.014 0.000 2.750 212 K HA 0.727 5.047 4.320 0.000 0.000 0.272 212 K C 1.072 177.661 176.600 -0.018 0.000 0.975 212 K CA -0.274 56.005 56.287 -0.014 0.000 1.410 212 K CB -0.078 32.416 32.500 -0.011 0.000 3.286 212 K HN 0.732 nan 8.250 nan 0.000 1.039 213 G N -0.097 108.692 108.800 -0.018 0.000 2.389 213 G HA2 0.455 4.415 3.960 0.000 0.000 0.287 213 G HA3 0.455 4.415 3.960 0.000 0.000 0.287 213 G C 0.037 174.917 174.900 -0.034 0.000 1.126 213 G CA 0.313 45.401 45.100 -0.021 0.000 1.073 213 G HN 0.844 nan 8.290 nan 0.000 0.429 214 G N 0.663 109.436 108.800 -0.044 0.000 2.334 214 G HA2 0.529 4.490 3.960 0.000 0.000 0.249 214 G HA3 0.529 4.490 3.960 0.000 0.000 0.249 214 G C -0.004 174.849 174.900 -0.077 0.000 1.327 214 G CA 0.242 45.298 45.100 -0.073 0.000 0.979 214 G HN 1.560 nan 8.290 nan 0.000 0.471 215 A N -1.423 121.332 122.820 -0.109 0.000 2.716 215 A HA 0.633 4.953 4.320 0.000 0.000 0.252 215 A C 0.715 178.250 177.584 -0.083 0.000 1.144 215 A CA 1.348 53.332 52.037 -0.088 0.000 0.995 215 A CB 0.051 18.994 19.000 -0.096 0.000 1.252 215 A HN 1.395 nan 8.150 nan 0.000 0.593 216 K N 0.085 120.432 120.400 -0.089 0.000 3.244 216 K HA -0.111 4.209 4.320 0.000 0.000 0.269 216 K C -0.693 175.874 176.600 -0.056 0.000 1.150 216 K CA 0.753 57.004 56.287 -0.059 0.000 0.799 216 K CB -1.507 30.974 32.500 -0.031 0.000 1.286 216 K HN 0.781 nan 8.250 nan 0.000 0.488 217 R N -0.831 119.603 120.500 -0.110 0.000 1.041 217 R HA -0.178 4.162 4.340 0.000 0.000 0.426 217 R C -0.407 175.928 176.300 0.057 0.000 1.363 217 R CA 1.383 57.469 56.100 -0.023 0.000 1.277 217 R CB -0.887 29.463 30.300 0.082 0.000 3.597 217 R HN 0.554 nan 8.270 nan 0.000 0.505 218 H N 0.971 120.042 119.070 0.003 0.000 2.459 218 H HA 0.579 5.135 4.556 0.000 0.000 0.332 218 H C 0.125 175.455 175.328 0.003 0.000 1.094 218 H CA -1.338 54.712 56.048 0.003 0.000 1.224 218 H CB 0.975 30.738 29.762 0.003 0.000 1.449 218 H HN 0.597 nan 8.280 nan 0.000 0.484 219 R N 2.486 123.058 120.500 0.121 0.000 2.357 219 R HA 0.203 4.543 4.340 0.000 0.000 0.296 219 R C -0.041 176.279 176.300 0.033 0.000 1.052 219 R CA -0.807 55.325 56.100 0.054 0.000 0.988 219 R CB 0.882 31.207 30.300 0.042 0.000 1.025 219 R HN 0.783 nan 8.270 nan 0.000 0.469 220 K N 3.170 123.571 120.400 0.001 0.000 2.561 220 K HA -0.036 4.284 4.320 0.000 0.000 0.280 220 K C -0.526 176.077 176.600 0.004 0.000 0.975 220 K CA -0.151 56.130 56.287 -0.011 0.000 1.024 220 K CB 0.541 33.029 32.500 -0.020 0.000 0.883 220 K HN 0.413 nan 8.250 nan 0.000 0.496 221 V N 5.840 125.756 119.914 0.003 0.000 2.617 221 V HA -0.062 4.058 4.120 0.000 0.000 0.304 221 V C 0.540 176.638 176.094 0.007 0.000 1.040 221 V CA 0.234 62.539 62.300 0.009 0.000 1.149 221 V CB 0.090 31.917 31.823 0.007 0.000 0.914 221 V HN 0.576 nan 8.190 nan 0.000 0.487 222 L N 6.890 128.118 121.223 0.010 0.000 2.265 222 L HA 0.607 4.947 4.340 0.000 0.000 0.288 222 L C 0.274 177.149 176.870 0.008 0.000 1.058 222 L CA -0.030 54.815 54.840 0.009 0.000 0.809 222 L CB 0.711 42.776 42.059 0.011 0.000 1.179 222 L HN 0.644 nan 8.230 nan 0.000 0.429 223 R N 1.579 122.083 120.500 0.007 0.000 2.668 223 R HA 0.274 4.614 4.340 0.000 0.000 0.272 223 R C -0.631 175.673 176.300 0.007 0.000 1.019 223 R CA -0.948 55.156 56.100 0.007 0.000 0.894 223 R CB 1.486 31.789 30.300 0.005 0.000 1.228 223 R HN 0.507 nan 8.270 nan 0.000 0.460 224 D N 0.673 121.078 120.400 0.008 0.000 2.882 224 D HA -0.199 4.441 4.640 0.000 0.000 0.229 224 D C 0.273 176.578 176.300 0.009 0.000 1.167 224 D CA 0.856 54.861 54.000 0.009 0.000 0.759 224 D CB -0.560 40.244 40.800 0.006 0.000 1.088 224 D HN 0.593 nan 8.370 nan 0.000 0.425 225 N N -0.271 118.436 118.700 0.011 0.000 2.381 225 N HA -0.124 4.616 4.740 0.000 0.000 0.182 225 N C 1.891 177.410 175.510 0.015 0.000 1.025 225 N CA 0.675 53.732 53.050 0.011 0.000 0.888 225 N CB -0.054 38.440 38.487 0.012 0.000 0.965 225 N HN 0.449 nan 8.380 nan 0.000 0.438 226 I N 1.983 122.564 120.570 0.018 0.000 2.423 226 I HA -0.223 3.947 4.170 0.000 0.000 0.254 226 I C 1.796 177.925 176.117 0.020 0.000 1.151 226 I CA 1.277 62.590 61.300 0.023 0.000 1.421 226 I CB -0.114 37.902 38.000 0.026 0.000 1.079 226 I HN 0.012 nan 8.210 nan 0.000 0.431 227 Q N 0.148 119.957 119.800 0.015 0.000 2.500 227 Q HA 0.010 4.350 4.340 0.000 0.000 0.213 227 Q C 2.134 178.137 176.000 0.004 0.000 0.974 227 Q CA 1.012 56.821 55.803 0.010 0.000 0.918 227 Q CB -0.617 28.124 28.738 0.006 0.000 0.980 227 Q HN 0.650 nan 8.270 nan 0.000 0.505 228 G N 0.523 109.327 108.800 0.007 0.000 2.448 228 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 228 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 228 G C 0.783 175.685 174.900 0.004 0.000 1.135 228 G CA -0.143 44.959 45.100 0.003 0.000 0.784 228 G HN 0.199 nan 8.290 nan 0.000 0.543 229 I N 3.430 124.007 120.570 0.011 0.000 2.460 229 I HA 0.115 4.285 4.170 0.000 0.000 0.297 229 I C 1.165 177.289 176.117 0.012 0.000 1.139 229 I CA -0.572 60.738 61.300 0.016 0.000 1.340 229 I CB -0.961 37.055 38.000 0.026 0.000 1.444 229 I HN 0.021 nan 8.210 nan 0.000 0.557 230 T N 2.103 116.655 114.554 -0.004 0.000 2.882 230 T HA 0.207 4.557 4.350 0.000 0.000 0.287 230 T C 1.270 175.936 174.700 -0.057 0.000 1.014 230 T CA -0.678 61.401 62.100 -0.035 0.000 1.049 230 T CB 1.749 70.590 68.868 -0.045 0.000 1.001 230 T HN 0.625 nan 8.240 nan 0.000 0.525 231 K N 1.203 121.495 120.400 -0.179 0.000 2.059 231 K HA -0.108 4.212 4.320 0.000 0.000 0.212 231 K C -0.879 175.609 176.600 -0.185 0.000 1.050 231 K CA 1.647 57.679 56.287 -0.425 0.000 0.927 231 K CB -1.252 30.817 32.500 -0.719 0.000 0.714 231 K HN 0.447 nan 8.250 nan 0.000 0.447 232 P HA -0.126 nan 4.420 nan 0.000 0.216 232 P C 0.868 178.168 177.300 -0.001 0.000 1.153 232 P CA 1.907 64.979 63.100 -0.046 0.000 0.848 232 P CB -0.026 31.646 31.700 -0.046 0.000 0.787 233 A N -0.849 121.971 122.820 -0.000 0.000 1.898 233 A HA -0.161 4.159 4.320 0.000 0.000 0.216 233 A C 2.156 179.767 177.584 0.043 0.000 1.181 233 A CA 1.416 53.463 52.037 0.017 0.000 0.620 233 A CB -1.640 17.366 19.000 0.010 0.000 0.819 233 A HN 0.102 nan 8.150 nan 0.000 0.442 234 I N -0.823 119.797 120.570 0.084 0.000 2.361 234 I HA -0.226 3.944 4.170 0.000 0.000 0.251 234 I C 2.609 178.810 176.117 0.139 0.000 1.133 234 I CA 1.636 63.016 61.300 0.134 0.000 1.413 234 I CB -0.158 38.002 38.000 0.266 0.000 1.073 234 I HN 0.377 nan 8.210 nan 0.000 0.424 235 R N 0.710 121.311 120.500 0.168 0.000 2.115 235 R HA -0.112 4.228 4.340 0.000 0.000 0.226 235 R C 2.367 178.704 176.300 0.062 0.000 1.100 235 R CA 1.095 57.276 56.100 0.134 0.000 0.980 235 R CB -0.065 30.319 30.300 0.140 0.000 0.875 235 R HN 0.123 nan 8.270 nan 0.000 0.445 236 R N 0.146 120.673 120.500 0.044 0.000 2.073 236 R HA -0.032 4.308 4.340 0.000 0.000 0.234 236 R C 2.218 178.528 176.300 0.016 0.000 1.134 236 R CA 1.643 57.757 56.100 0.024 0.000 0.952 236 R CB -0.298 30.012 30.300 0.016 0.000 0.850 236 R HN 0.216 nan 8.270 nan 0.000 0.433 237 L N -0.390 120.841 121.223 0.015 0.000 2.017 237 L HA -0.174 4.166 4.340 0.000 0.000 0.208 237 L C 2.570 179.437 176.870 -0.005 0.000 1.073 237 L CA 1.431 56.270 54.840 -0.001 0.000 0.745 237 L CB -0.579 41.475 42.059 -0.009 0.000 0.894 237 L HN 0.289 nan 8.230 nan 0.000 0.432 238 A N -0.313 122.509 122.820 0.003 0.000 1.908 238 A HA -0.214 4.106 4.320 0.000 0.000 0.218 238 A C 2.351 179.933 177.584 -0.003 0.000 1.181 238 A CA 1.443 53.476 52.037 -0.006 0.000 0.627 238 A CB -0.411 18.586 19.000 -0.006 0.000 0.818 238 A HN 0.229 nan 8.150 nan 0.000 0.445 239 R N -0.390 120.113 120.500 0.006 0.000 2.080 239 R HA -0.148 4.192 4.340 0.000 0.000 0.236 239 R C 2.284 178.583 176.300 -0.001 0.000 1.137 239 R CA 1.868 57.971 56.100 0.005 0.000 0.943 239 R CB -0.998 29.308 30.300 0.010 0.000 0.846 239 R HN 0.730 nan 8.270 nan 0.000 0.431 240 R N 0.089 120.588 120.500 -0.002 0.000 2.152 240 R HA -0.070 4.270 4.340 0.000 0.000 0.232 240 R C 1.699 177.993 176.300 -0.010 0.000 1.117 240 R CA 1.657 57.754 56.100 -0.006 0.000 0.981 240 R CB -0.492 29.804 30.300 -0.006 0.000 0.870 240 R HN 0.303 nan 8.270 nan 0.000 0.451 241 G N -1.056 107.736 108.800 -0.013 0.000 3.026 241 G HA2 0.163 4.123 3.960 0.000 0.000 0.208 241 G HA3 0.163 4.123 3.960 0.000 0.000 0.208 241 G C 0.738 175.630 174.900 -0.014 0.000 1.169 241 G CA 0.210 45.300 45.100 -0.017 0.000 0.788 241 G HN 0.547 nan 8.290 nan 0.000 0.533 242 G N -1.080 107.714 108.800 -0.010 0.000 2.147 242 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 242 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 242 G C 0.166 175.060 174.900 -0.009 0.000 1.005 242 G CA 0.129 45.224 45.100 -0.008 0.000 0.713 242 G HN 0.679 nan 8.290 nan 0.000 0.515 243 V N 0.583 120.491 119.914 -0.010 0.000 2.465 243 V HA 0.426 4.546 4.120 0.000 0.000 0.279 243 V C 1.453 177.544 176.094 -0.005 0.000 1.045 243 V CA 0.661 62.954 62.300 -0.011 0.000 0.938 243 V CB 1.634 33.446 31.823 -0.019 0.000 0.986 243 V HN 0.436 nan 8.190 nan 0.000 0.467 244 K N 4.482 124.878 120.400 -0.005 0.000 2.276 244 K HA 0.247 4.568 4.320 0.000 0.000 0.198 244 K C 0.773 177.374 176.600 0.002 0.000 1.052 244 K CA 0.329 56.616 56.287 -0.000 0.000 0.984 244 K CB 0.465 32.964 32.500 -0.001 0.000 0.836 244 K HN 0.544 nan 8.250 nan 0.000 0.490 245 R N 0.896 121.393 120.500 -0.004 0.000 2.574 245 R HA 0.430 4.770 4.340 0.000 0.000 0.288 245 R C -1.375 174.915 176.300 -0.018 0.000 1.004 245 R CA -0.567 55.532 56.100 -0.003 0.000 0.895 245 R CB 1.800 32.098 30.300 -0.003 0.000 1.191 245 R HN 0.080 nan 8.270 nan 0.000 0.444 246 I N 2.007 122.567 120.570 -0.016 0.000 2.410 246 I HA 0.154 4.324 4.170 0.000 0.000 0.286 246 I C 0.515 176.593 176.117 -0.065 0.000 1.009 246 I CA -0.630 60.632 61.300 -0.063 0.000 1.111 246 I CB 2.009 39.958 38.000 -0.086 0.000 1.262 246 I HN 0.530 nan 8.210 nan 0.000 0.443 247 S N 4.072 119.718 115.700 -0.089 0.000 2.568 247 S HA 0.131 4.601 4.470 0.000 0.000 0.282 247 S C 1.478 176.025 174.600 -0.090 0.000 1.338 247 S CA 0.219 58.381 58.200 -0.064 0.000 1.045 247 S CB 1.390 64.552 63.200 -0.062 0.000 0.873 247 S HN 0.853 nan 8.310 nan 0.000 0.516 248 G N 2.551 111.353 108.800 0.003 0.000 2.462 248 G HA2 -0.089 3.871 3.960 0.000 0.000 0.220 248 G HA3 -0.089 3.871 3.960 0.000 0.000 0.220 248 G C 1.166 176.096 174.900 0.051 0.000 1.121 248 G CA 0.629 45.782 45.100 0.088 0.000 0.758 248 G HN 0.742 nan 8.290 nan 0.000 0.559 249 L N 0.571 121.780 121.223 -0.024 0.000 2.478 249 L HA 0.116 4.457 4.340 0.000 0.000 0.223 249 L C 2.407 179.216 176.870 -0.101 0.000 1.140 249 L CA -0.244 54.581 54.840 -0.026 0.000 0.842 249 L CB -0.145 41.901 42.059 -0.022 0.000 0.953 249 L HN 0.124 nan 8.230 nan 0.000 0.452 250 I N -0.585 119.831 120.570 -0.257 0.000 2.361 250 I HA -0.287 3.883 4.170 0.000 0.000 0.251 250 I C 2.436 178.340 176.117 -0.354 0.000 1.133 250 I CA 1.686 62.783 61.300 -0.339 0.000 1.413 250 I CB -0.712 37.016 38.000 -0.455 0.000 1.073 250 I HN 0.238 nan 8.210 nan 0.000 0.424 251 Y N 1.220 121.518 120.300 -0.004 0.000 2.114 251 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 251 Y C 2.652 178.550 175.900 -0.002 0.000 1.143 251 Y CA 1.092 59.189 58.100 -0.004 0.000 1.135 251 Y CB -0.831 37.627 38.460 -0.003 0.000 0.980 251 Y HN 0.116 nan 8.280 nan 0.000 0.499 252 E N 0.242 120.518 120.200 0.127 0.000 2.153 252 E HA -0.210 4.140 4.350 0.000 0.000 0.194 252 E C 2.106 178.727 176.600 0.035 0.000 0.988 252 E CA 1.167 57.612 56.400 0.075 0.000 0.811 252 E CB -0.169 29.566 29.700 0.058 0.000 0.746 252 E HN 0.513 nan 8.360 nan 0.000 0.466 253 E N -0.029 120.174 120.200 0.004 0.000 2.110 253 E HA -0.105 4.245 4.350 0.000 0.000 0.193 253 E C 1.865 178.462 176.600 -0.006 0.000 0.988 253 E CA 1.576 57.970 56.400 -0.010 0.000 0.804 253 E CB -0.034 29.645 29.700 -0.035 0.000 0.745 253 E HN 0.088 nan 8.360 nan 0.000 0.458 254 T N 0.138 114.686 114.554 -0.011 0.000 2.777 254 T HA -0.075 4.275 4.350 0.000 0.000 0.266 254 T C 1.747 176.459 174.700 0.020 0.000 1.040 254 T CA 1.171 63.268 62.100 -0.004 0.000 1.141 254 T CB -0.160 68.705 68.868 -0.005 0.000 0.868 254 T HN 0.163 nan 8.240 nan 0.000 0.444 255 R N 0.550 121.073 120.500 0.039 0.000 2.083 255 R HA -0.062 4.278 4.340 0.000 0.000 0.237 255 R C 2.884 179.206 176.300 0.038 0.000 1.137 255 R CA 1.478 57.604 56.100 0.043 0.000 0.951 255 R CB -0.801 29.529 30.300 0.050 0.000 0.851 255 R HN 0.438 nan 8.270 nan 0.000 0.434 256 G N 0.343 109.163 108.800 0.033 0.000 2.422 256 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 256 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 256 G C 1.482 176.405 174.900 0.040 0.000 1.146 256 G CA 0.560 45.679 45.100 0.032 0.000 0.769 256 G HN 0.129 nan 8.290 nan 0.000 0.547 257 V N 0.681 120.615 119.914 0.034 0.000 2.295 257 V HA -0.124 3.996 4.120 0.000 0.000 0.246 257 V C 2.679 178.820 176.094 0.078 0.000 1.049 257 V CA 1.695 64.022 62.300 0.045 0.000 1.024 257 V CB -0.342 31.492 31.823 0.019 0.000 0.648 257 V HN 0.381 nan 8.190 nan 0.000 0.447 258 L N 0.387 121.644 121.223 0.057 0.000 2.083 258 L HA -0.159 4.181 4.340 0.000 0.000 0.209 258 L C 2.361 179.311 176.870 0.134 0.000 1.083 258 L CA 2.173 57.062 54.840 0.081 0.000 0.752 258 L CB -0.798 41.281 42.059 0.032 0.000 0.899 258 L HN 0.252 nan 8.230 nan 0.000 0.433 259 K N -1.080 119.373 120.400 0.089 0.000 2.057 259 K HA -0.128 4.192 4.320 0.000 0.000 0.207 259 K C 1.904 178.553 176.600 0.082 0.000 1.049 259 K CA 1.730 58.063 56.287 0.077 0.000 0.931 259 K CB -0.105 32.425 32.500 0.049 0.000 0.714 259 K HN 0.293 nan 8.250 nan 0.000 0.440 260 V N 1.137 121.101 119.914 0.084 0.000 2.407 260 V HA -0.221 3.899 4.120 0.000 0.000 0.248 260 V C 1.977 178.124 176.094 0.088 0.000 1.055 260 V CA 1.799 64.140 62.300 0.068 0.000 1.049 260 V CB -0.563 31.298 31.823 0.062 0.000 0.662 260 V HN 0.341 nan 8.190 nan 0.000 0.455 261 F N 0.501 120.451 119.950 0.001 0.000 2.069 261 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 261 F C 2.078 177.878 175.800 -0.000 0.000 1.113 261 F CA 1.896 59.896 58.000 0.000 0.000 1.214 261 F CB -0.273 38.726 39.000 -0.001 0.000 0.978 261 F HN 0.025 nan 8.300 nan 0.000 0.474 262 L N 0.084 121.419 121.223 0.186 0.000 2.083 262 L HA -0.220 4.120 4.340 0.000 0.000 0.209 262 L C 2.393 179.231 176.870 -0.053 0.000 1.083 262 L CA 1.706 56.578 54.840 0.053 0.000 0.752 262 L CB -0.803 41.328 42.059 0.119 0.000 0.899 262 L HN 0.217 nan 8.230 nan 0.000 0.433 263 E N -0.039 120.145 120.200 -0.026 0.000 2.058 263 E HA -0.217 4.133 4.350 0.000 0.000 0.194 263 E C 1.994 178.545 176.600 -0.081 0.000 0.997 263 E CA 1.320 57.698 56.400 -0.037 0.000 0.801 263 E CB -0.081 29.609 29.700 -0.016 0.000 0.746 263 E HN 0.449 nan 8.360 nan 0.000 0.450 264 N N 0.330 118.956 118.700 -0.124 0.000 2.043 264 N HA -0.156 4.584 4.740 0.000 0.000 0.193 264 N C 1.963 177.363 175.510 -0.185 0.000 1.037 264 N CA 1.190 54.148 53.050 -0.154 0.000 0.851 264 N CB -0.568 37.811 38.487 -0.180 0.000 1.027 264 N HN 0.020 nan 8.380 nan 0.000 0.422 265 V N 1.853 121.591 119.914 -0.293 0.000 2.270 265 V HA -0.152 3.968 4.120 0.000 0.000 0.245 265 V C 2.347 178.380 176.094 -0.103 0.000 1.043 265 V CA 1.216 63.377 62.300 -0.230 0.000 1.014 265 V CB -0.497 31.131 31.823 -0.325 0.000 0.645 265 V HN 0.213 nan 8.190 nan 0.000 0.447 266 I N -0.104 120.413 120.570 -0.088 0.000 2.208 266 I HA -0.301 3.869 4.170 0.000 0.000 0.245 266 I C 2.769 178.870 176.117 -0.027 0.000 1.097 266 I CA 1.944 63.221 61.300 -0.037 0.000 1.363 266 I CB -0.508 37.477 38.000 -0.025 0.000 1.051 266 I HN 0.261 nan 8.210 nan 0.000 0.413 267 R N 1.007 121.481 120.500 -0.044 0.000 2.091 267 R HA -0.225 4.115 4.340 0.000 0.000 0.238 267 R C 1.771 178.044 176.300 -0.046 0.000 1.136 267 R CA 2.248 58.323 56.100 -0.041 0.000 0.959 267 R CB -0.187 30.083 30.300 -0.050 0.000 0.856 267 R HN 0.304 nan 8.270 nan 0.000 0.437 268 D N 0.096 120.469 120.400 -0.045 0.000 2.123 268 D HA -0.050 4.590 4.640 0.000 0.000 0.200 268 D C 1.782 178.102 176.300 0.033 0.000 0.976 268 D CA 1.427 55.397 54.000 -0.050 0.000 0.831 268 D CB -0.329 40.469 40.800 -0.004 0.000 0.974 268 D HN 0.366 nan 8.370 nan 0.000 0.469 269 A N 0.645 123.531 122.820 0.110 0.000 1.859 269 A HA -0.199 4.121 4.320 0.000 0.000 0.217 269 A C 2.485 180.156 177.584 0.145 0.000 1.198 269 A CA 1.793 53.944 52.037 0.190 0.000 0.629 269 A CB -1.001 18.051 19.000 0.086 0.000 0.830 269 A HN 0.152 nan 8.150 nan 0.000 0.446 270 V N -0.004 119.947 119.914 0.060 0.000 2.469 270 V HA -0.246 3.874 4.120 0.000 0.000 0.251 270 V C 2.691 178.804 176.094 0.032 0.000 1.064 270 V CA 2.410 64.737 62.300 0.045 0.000 1.066 270 V CB -1.377 30.457 31.823 0.019 0.000 0.667 270 V HN 0.656 nan 8.190 nan 0.000 0.461 271 T N -0.821 113.715 114.554 -0.029 0.000 2.708 271 T HA -0.207 4.143 4.350 0.000 0.000 0.266 271 T C 1.766 176.420 174.700 -0.077 0.000 1.037 271 T CA 1.928 63.969 62.100 -0.098 0.000 1.146 271 T CB -0.381 68.362 68.868 -0.210 0.000 0.865 271 T HN 0.479 nan 8.240 nan 0.000 0.435 272 Y N 1.896 122.229 120.300 0.054 0.000 2.181 272 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 272 Y C 2.992 178.961 175.900 0.116 0.000 1.146 272 Y CA 0.987 59.134 58.100 0.078 0.000 1.164 272 Y CB -1.349 37.172 38.460 0.102 0.000 0.982 272 Y HN 0.187 nan 8.280 nan 0.000 0.515 273 T N -0.113 114.579 114.554 0.231 0.000 2.652 273 T HA -0.208 4.142 4.350 0.000 0.000 0.267 273 T C 1.667 176.439 174.700 0.120 0.000 1.039 273 T CA 1.825 64.017 62.100 0.154 0.000 1.153 273 T CB -0.324 68.606 68.868 0.102 0.000 0.863 273 T HN 0.433 nan 8.240 nan 0.000 0.428 274 E N 0.178 120.433 120.200 0.093 0.000 2.077 274 E HA -0.210 4.140 4.350 0.000 0.000 0.193 274 E C 2.133 178.781 176.600 0.080 0.000 0.989 274 E CA 1.313 57.750 56.400 0.062 0.000 0.800 274 E CB -0.313 29.410 29.700 0.038 0.000 0.746 274 E HN 0.629 nan 8.360 nan 0.000 0.452 275 H N 0.537 119.623 119.070 0.027 0.000 2.390 275 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 275 H C 1.613 176.969 175.328 0.047 0.000 1.106 275 H CA 1.672 57.738 56.048 0.030 0.000 1.297 275 H CB 0.044 29.825 29.762 0.032 0.000 1.375 275 H HN 0.150 nan 8.280 nan 0.000 0.509 276 A N 0.085 123.002 122.820 0.162 0.000 2.259 276 A HA 0.104 4.424 4.320 0.000 0.000 0.208 276 A C 0.644 178.245 177.584 0.029 0.000 1.201 276 A CA 0.376 52.475 52.037 0.103 0.000 0.824 276 A CB -0.269 18.818 19.000 0.146 0.000 0.838 276 A HN 0.555 nan 8.150 nan 0.000 0.485 277 K N -0.913 119.488 120.400 0.001 0.000 3.077 277 K HA -0.188 4.132 4.320 0.000 0.000 0.264 277 K C 0.058 176.666 176.600 0.014 0.000 1.008 277 K CA 0.851 57.133 56.287 -0.009 0.000 0.740 277 K CB -1.207 31.275 32.500 -0.030 0.000 1.273 277 K HN 0.642 nan 8.250 nan 0.000 0.477 278 R N 0.102 120.622 120.500 0.033 0.000 2.828 278 R HA 0.330 4.670 4.340 0.000 0.000 0.264 278 R C 0.593 176.912 176.300 0.031 0.000 1.022 278 R CA -0.745 55.376 56.100 0.035 0.000 1.021 278 R CB 0.867 31.197 30.300 0.051 0.000 1.163 278 R HN 0.028 nan 8.270 nan 0.000 0.494 279 K N -0.267 120.148 120.400 0.026 0.000 2.374 279 K HA 0.168 4.488 4.320 0.000 0.000 0.202 279 K C -0.531 176.083 176.600 0.024 0.000 1.040 279 K CA 0.279 56.580 56.287 0.022 0.000 1.085 279 K CB 1.338 33.848 32.500 0.016 0.000 0.873 279 K HN 0.401 nan 8.250 nan 0.000 0.539 280 T N 1.508 116.079 114.554 0.028 0.000 2.772 280 T HA 0.234 4.584 4.350 0.000 0.000 0.288 280 T C -0.220 174.499 174.700 0.033 0.000 0.994 280 T CA -0.550 61.566 62.100 0.027 0.000 0.951 280 T CB 2.032 70.914 68.868 0.024 0.000 0.933 280 T HN -0.244 nan 8.240 nan 0.000 0.447 281 V N 5.351 125.282 119.914 0.029 0.000 2.446 281 V HA 0.231 4.351 4.120 0.000 0.000 0.276 281 V C 1.233 177.338 176.094 0.018 0.000 1.030 281 V CA -0.244 62.075 62.300 0.031 0.000 1.033 281 V CB 0.008 31.845 31.823 0.022 0.000 0.993 281 V HN 1.078 nan 8.190 nan 0.000 0.477 282 T N 2.513 117.078 114.554 0.019 0.000 2.927 282 T HA 0.609 4.959 4.350 0.000 0.000 0.281 282 T C 1.299 175.977 174.700 -0.036 0.000 0.998 282 T CA -0.112 61.987 62.100 -0.001 0.000 1.019 282 T CB 1.843 70.715 68.868 0.006 0.000 1.061 282 T HN 0.634 nan 8.240 nan 0.000 0.518 283 A N 1.357 124.152 122.820 -0.042 0.000 1.940 283 A HA -0.047 4.273 4.320 0.000 0.000 0.219 283 A C 2.287 179.782 177.584 -0.149 0.000 1.176 283 A CA 1.401 53.393 52.037 -0.076 0.000 0.631 283 A CB -0.929 18.078 19.000 0.012 0.000 0.814 283 A HN 0.736 nan 8.150 nan 0.000 0.446 284 M N 0.216 119.709 119.600 -0.179 0.000 2.213 284 M HA -0.113 4.367 4.480 0.000 0.000 0.263 284 M C 1.330 177.331 176.300 -0.499 0.000 1.062 284 M CA 1.212 56.257 55.300 -0.427 0.000 1.105 284 M CB -1.357 31.030 32.600 -0.354 0.000 1.385 284 M HN 0.383 nan 8.290 nan 0.000 0.417 285 D N -0.429 119.867 120.400 -0.174 0.000 2.117 285 D HA -0.102 4.538 4.640 0.000 0.000 0.197 285 D C 2.236 178.514 176.300 -0.036 0.000 0.987 285 D CA 1.087 55.072 54.000 -0.026 0.000 0.829 285 D CB -0.147 40.709 40.800 0.094 0.000 0.961 285 D HN 0.183 nan 8.370 nan 0.000 0.460 286 V N 0.751 120.614 119.914 -0.086 0.000 2.358 286 V HA -0.174 3.946 4.120 0.000 0.000 0.246 286 V C 2.684 178.718 176.094 -0.100 0.000 1.047 286 V CA 0.845 63.101 62.300 -0.074 0.000 1.035 286 V CB -0.314 31.439 31.823 -0.116 0.000 0.658 286 V HN 0.038 nan 8.190 nan 0.000 0.452 287 V N -0.750 119.046 119.914 -0.197 0.000 2.332 287 V HA -0.286 3.834 4.120 0.000 0.000 0.248 287 V C 2.273 178.295 176.094 -0.120 0.000 1.055 287 V CA 2.128 64.319 62.300 -0.182 0.000 1.038 287 V CB -0.795 30.881 31.823 -0.244 0.000 0.651 287 V HN 0.536 nan 8.190 nan 0.000 0.450 288 Y N 0.513 120.728 120.300 -0.141 0.000 2.242 288 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 288 Y C 2.490 178.355 175.900 -0.059 0.000 1.137 288 Y CA 0.550 58.512 58.100 -0.231 0.000 1.181 288 Y CB -1.370 36.672 38.460 -0.697 0.000 0.989 288 Y HN 0.188 nan 8.280 nan 0.000 0.527 289 A N 0.395 123.325 122.820 0.182 0.000 1.865 289 A HA -0.174 4.146 4.320 0.000 0.000 0.217 289 A C 2.323 179.967 177.584 0.100 0.000 1.191 289 A CA 1.801 53.972 52.037 0.223 0.000 0.623 289 A CB -1.193 17.893 19.000 0.144 0.000 0.826 289 A HN 0.437 nan 8.150 nan 0.000 0.444 290 L N -0.725 120.527 121.223 0.048 0.000 2.042 290 L HA -0.228 4.113 4.340 0.000 0.000 0.210 290 L C 2.647 179.553 176.870 0.060 0.000 1.076 290 L CA 2.017 56.878 54.840 0.035 0.000 0.749 290 L CB -0.465 41.616 42.059 0.037 0.000 0.893 290 L HN 0.448 nan 8.230 nan 0.000 0.432 291 K N 0.005 120.457 120.400 0.086 0.000 2.009 291 K HA -0.229 4.091 4.320 0.000 0.000 0.210 291 K C 2.399 179.049 176.600 0.082 0.000 1.049 291 K CA 1.398 57.741 56.287 0.094 0.000 0.929 291 K CB -0.085 32.493 32.500 0.130 0.000 0.714 291 K HN 0.105 nan 8.250 nan 0.000 0.440 292 R N 0.326 120.888 120.500 0.104 0.000 2.134 292 R HA -0.178 4.162 4.340 0.000 0.000 0.248 292 R C 1.900 178.231 176.300 0.051 0.000 1.143 292 R CA 1.861 58.018 56.100 0.094 0.000 0.957 292 R CB -0.210 30.178 30.300 0.146 0.000 0.867 292 R HN 0.458 nan 8.270 nan 0.000 0.441 293 Q N -0.804 119.018 119.800 0.036 0.000 2.415 293 Q HA 0.086 4.426 4.340 0.000 0.000 0.206 293 Q C 0.781 176.797 176.000 0.026 0.000 0.946 293 Q CA 0.747 56.556 55.803 0.010 0.000 0.951 293 Q CB 0.761 29.478 28.738 -0.034 0.000 1.026 293 Q HN 0.573 nan 8.270 nan 0.000 0.510 294 G N 2.267 111.088 108.800 0.036 0.000 2.198 294 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 294 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 294 G C 0.152 175.076 174.900 0.041 0.000 1.042 294 G CA -0.024 45.098 45.100 0.036 0.000 0.791 294 G HN 0.337 nan 8.290 nan 0.000 0.502 295 R N 0.322 120.852 120.500 0.050 0.000 2.772 295 R HA 0.206 4.546 4.340 0.000 0.000 0.358 295 R C 0.265 176.592 176.300 0.045 0.000 1.143 295 R CA -0.303 55.833 56.100 0.061 0.000 1.153 295 R CB 0.365 30.739 30.300 0.123 0.000 1.329 295 R HN 0.262 nan 8.270 nan 0.000 0.615 296 T N 1.946 116.516 114.554 0.025 0.000 2.867 296 T HA -0.080 4.270 4.350 0.000 0.000 0.290 296 T C -0.102 174.597 174.700 -0.002 0.000 1.025 296 T CA 0.659 62.776 62.100 0.029 0.000 1.146 296 T CB 0.342 69.219 68.868 0.014 0.000 1.024 296 T HN 0.087 nan 8.240 nan 0.000 0.519 297 L N 5.131 126.406 121.223 0.087 0.000 2.333 297 L HA 0.514 4.855 4.340 0.000 0.000 0.280 297 L C -1.342 175.716 176.870 0.314 0.000 1.004 297 L CA -0.772 54.148 54.840 0.132 0.000 0.820 297 L CB 0.963 43.107 42.059 0.142 0.000 1.247 297 L HN 0.468 nan 8.230 nan 0.000 0.416 298 Y N 3.387 123.747 120.300 0.101 0.000 2.361 298 Y HA 0.624 5.174 4.550 0.001 0.000 0.332 298 Y C 1.240 177.179 175.900 0.064 0.000 1.101 298 Y CA -1.066 57.075 58.100 0.068 0.000 1.137 298 Y CB 1.846 40.326 38.460 0.032 0.000 1.207 298 Y HN 0.733 nan 8.280 nan 0.000 0.463 299 G N 1.345 110.219 108.800 0.124 0.000 2.154 299 G HA2 -0.240 3.721 3.960 0.000 0.000 0.186 299 G HA3 -0.240 3.721 3.960 0.000 0.000 0.186 299 G C -0.122 174.521 174.900 -0.428 0.000 1.000 299 G CA -0.246 44.774 45.100 -0.133 0.000 0.664 299 G HN 0.508 nan 8.290 nan 0.000 0.513 300 F N 0.079 120.031 119.950 0.003 0.000 2.859 300 F HA 0.480 5.007 4.527 -0.000 0.000 0.324 300 F C 1.648 177.416 175.800 -0.054 0.000 1.158 300 F CA 0.478 58.464 58.000 -0.023 0.000 1.147 300 F CB 1.425 40.411 39.000 -0.023 0.000 1.137 300 F HN 0.786 nan 8.300 nan 0.000 0.516 301 G N -0.021 108.810 108.800 0.051 0.000 2.211 301 G HA2 0.067 4.027 3.960 0.000 0.000 0.201 301 G HA3 0.067 4.027 3.960 0.000 0.000 0.201 301 G C 0.360 175.245 174.900 -0.026 0.000 0.997 301 G CA -0.315 44.783 45.100 -0.003 0.000 0.652 301 G HN 0.769 nan 8.290 nan 0.000 0.500 302 G N 0.000 108.805 108.800 0.008 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 45.105 45.100 0.008 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925