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 1q4q_1_J DATA FIRST_RESID 216 DATA SEQUENCE YFPQYPEYAI ETARLRTFEA WPRNLKQKPH QLAEAGFFYT GVGDRVRCFS DATA SEQUENCE CGGGLMDWND NDEPWEQHAL WLSQCRFVKL MKGQLYIDTV AAKPVLAEEK DATA SEQUENCE E 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 216 Y HA 0.000 nan 4.550 nan 0.000 0.201 216 Y C 0.000 176.055 175.900 0.258 0.000 1.272 216 Y CA 0.000 58.202 58.100 0.170 0.000 1.940 216 Y CB 0.000 38.550 38.460 0.150 0.000 1.050 217 F N 8.383 128.101 119.950 -0.386 0.000 3.355 217 F HA 0.476 5.003 4.527 -0.000 0.000 0.418 217 F C -2.844 172.759 175.800 -0.328 0.000 1.094 217 F CA -1.376 56.425 58.000 -0.331 0.000 1.327 217 F CB 0.847 39.773 39.000 -0.123 0.000 2.583 217 F HN 0.286 nan 8.300 nan 0.000 0.694 218 P HA -0.064 nan 4.420 nan 0.000 0.257 218 P C 0.396 177.610 177.300 -0.144 0.000 1.153 218 P CA 0.648 63.608 63.100 -0.233 0.000 0.762 218 P CB 0.831 32.454 31.700 -0.128 0.000 0.743 219 Q N 2.454 122.282 119.800 0.047 0.000 2.297 219 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 219 Q C -0.442 175.411 176.000 -0.245 0.000 0.962 219 Q CA 1.461 57.246 55.803 -0.030 0.000 0.879 219 Q CB -0.036 28.743 28.738 0.067 0.000 0.947 219 Q HN 0.514 nan 8.270 nan 0.000 0.462 220 Y N -1.414 118.984 120.300 0.165 0.000 2.535 220 Y HA 0.313 4.863 4.550 0.000 0.000 0.341 220 Y C -1.964 173.964 175.900 0.047 0.000 1.041 220 Y CA -2.313 55.868 58.100 0.134 0.000 1.307 220 Y CB 1.851 40.526 38.460 0.357 0.000 1.095 220 Y HN 0.035 nan 8.280 nan 0.000 0.534 221 P HA -0.167 nan 4.420 nan 0.000 0.221 221 P C 1.332 178.510 177.300 -0.203 0.000 1.150 221 P CA 1.281 64.323 63.100 -0.097 0.000 0.800 221 P CB 0.407 32.011 31.700 -0.159 0.000 0.787 222 E N -0.773 119.227 120.200 -0.334 0.000 2.478 222 E HA -0.170 4.180 4.350 0.000 0.000 0.198 222 E C 0.216 176.268 176.600 -0.913 0.000 1.046 222 E CA 1.039 57.073 56.400 -0.611 0.000 0.870 222 E CB -0.649 28.601 29.700 -0.750 0.000 0.818 222 E HN 0.409 nan 8.360 nan 0.000 0.527 223 Y N -0.466 119.717 120.300 -0.195 0.000 2.706 223 Y HA 0.474 5.024 4.550 0.000 0.000 0.255 223 Y C 1.855 177.407 175.900 -0.580 0.000 1.163 223 Y CA -0.147 57.780 58.100 -0.289 0.000 1.174 223 Y CB 0.980 39.275 38.460 -0.276 0.000 1.200 223 Y HN 0.142 nan 8.280 nan 0.000 0.544 224 A N 0.235 122.726 122.820 -0.548 0.000 1.930 224 A HA 0.030 4.350 4.320 0.000 0.000 0.215 224 A C 0.852 178.079 177.584 -0.595 0.000 1.176 224 A CA 0.773 52.275 52.037 -0.892 0.000 0.632 224 A CB -0.053 18.740 19.000 -0.344 0.000 0.819 224 A HN 0.199 nan 8.150 nan 0.000 0.445 225 I N 0.921 121.302 120.570 -0.315 0.000 2.416 225 I HA 0.074 4.244 4.170 0.000 0.000 0.288 225 I C 1.339 177.377 176.117 -0.131 0.000 1.051 225 I CA 0.057 61.252 61.300 -0.177 0.000 1.375 225 I CB 0.729 38.665 38.000 -0.108 0.000 1.407 225 I HN 0.542 nan 8.210 nan 0.000 0.516 226 E N 3.769 123.915 120.200 -0.089 0.000 2.097 226 E HA -0.225 4.125 4.350 0.000 0.000 0.196 226 E C 1.334 177.947 176.600 0.020 0.000 1.000 226 E CA 2.076 58.456 56.400 -0.033 0.000 0.804 226 E CB 0.399 30.090 29.700 -0.015 0.000 0.740 226 E HN 0.723 nan 8.360 nan 0.000 0.454 227 T N 0.588 115.157 114.554 0.024 0.000 2.699 227 T HA -0.231 4.119 4.350 0.000 0.000 0.268 227 T C 1.810 176.546 174.700 0.061 0.000 1.036 227 T CA 1.504 63.633 62.100 0.049 0.000 1.147 227 T CB -0.367 68.519 68.868 0.030 0.000 0.862 227 T HN 0.378 nan 8.240 nan 0.000 0.446 228 A N 1.695 124.539 122.820 0.039 0.000 1.877 228 A HA -0.125 4.195 4.320 0.000 0.000 0.216 228 A C 2.407 180.084 177.584 0.156 0.000 1.186 228 A CA 1.402 53.482 52.037 0.070 0.000 0.620 228 A CB -0.491 18.512 19.000 0.005 0.000 0.822 228 A HN 0.397 nan 8.150 nan 0.000 0.443 229 R N -0.732 119.860 120.500 0.153 0.000 2.081 229 R HA -0.046 4.294 4.340 0.000 0.000 0.235 229 R C 2.131 178.589 176.300 0.262 0.000 1.131 229 R CA 1.379 57.587 56.100 0.180 0.000 0.960 229 R CB -0.588 29.823 30.300 0.186 0.000 0.856 229 R HN 0.512 nan 8.270 nan 0.000 0.436 230 L N 0.246 121.607 121.223 0.229 0.000 2.042 230 L HA -0.201 4.139 4.340 0.000 0.000 0.210 230 L C 2.790 179.831 176.870 0.286 0.000 1.076 230 L CA 1.325 56.329 54.840 0.272 0.000 0.749 230 L CB -0.395 41.761 42.059 0.162 0.000 0.893 230 L HN 0.185 nan 8.230 nan 0.000 0.432 231 R N -0.188 120.417 120.500 0.175 0.000 2.170 231 R HA -0.198 4.142 4.340 0.000 0.000 0.242 231 R C 2.306 178.678 176.300 0.120 0.000 1.145 231 R CA 1.943 58.121 56.100 0.131 0.000 0.984 231 R CB -0.260 30.094 30.300 0.090 0.000 0.869 231 R HN 0.552 nan 8.270 nan 0.000 0.455 232 T N -2.356 112.239 114.554 0.069 0.000 2.915 232 T HA -0.093 4.257 4.350 0.000 0.000 0.269 232 T C 1.184 175.877 174.700 -0.013 0.000 1.071 232 T CA 0.722 62.783 62.100 -0.064 0.000 1.132 232 T CB -0.281 68.421 68.868 -0.277 0.000 0.878 232 T HN 0.165 nan 8.240 nan 0.000 0.479 233 F N 1.976 122.015 119.950 0.149 0.000 2.703 233 F HA 0.354 4.881 4.527 -0.000 0.000 0.299 233 F C 1.913 177.848 175.800 0.225 0.000 1.229 233 F CA -0.603 57.510 58.000 0.188 0.000 1.430 233 F CB -0.705 38.248 39.000 -0.078 0.000 1.053 233 F HN 0.286 nan 8.300 nan 0.000 0.513 234 E N 1.350 121.737 120.200 0.312 0.000 2.048 234 E HA -0.255 4.095 4.350 0.000 0.000 0.202 234 E C 2.041 178.788 176.600 0.245 0.000 1.021 234 E CA 1.517 58.054 56.400 0.228 0.000 0.825 234 E CB -0.015 29.778 29.700 0.156 0.000 0.756 234 E HN 0.369 nan 8.360 nan 0.000 0.454 235 A N 0.418 123.425 122.820 0.311 0.000 2.415 235 A HA 0.015 4.335 4.320 0.000 0.000 0.248 235 A C 0.065 177.805 177.584 0.260 0.000 1.299 235 A CA -0.605 51.593 52.037 0.267 0.000 0.899 235 A CB -0.459 18.688 19.000 0.245 0.000 0.997 235 A HN 0.523 nan 8.150 nan 0.000 0.506 236 W N 2.018 123.332 121.300 0.023 0.000 2.343 236 W HA 0.092 4.752 4.660 0.000 0.000 0.337 236 W C -2.678 173.739 176.519 -0.169 0.000 1.320 236 W CA -1.514 55.655 57.345 -0.293 0.000 1.290 236 W CB 0.468 29.859 29.460 -0.116 0.000 1.206 236 W HN 0.120 nan 8.180 nan 0.000 0.565 237 P HA -0.098 nan 4.420 nan 0.000 0.257 237 P C 0.653 177.589 177.300 -0.606 0.000 1.269 237 P CA 0.600 63.264 63.100 -0.727 0.000 1.122 237 P CB -0.060 31.139 31.700 -0.834 0.000 1.285 238 R N 2.865 123.215 120.500 -0.251 0.000 2.241 238 R HA -0.174 4.166 4.340 0.000 0.000 0.224 238 R C 1.453 177.690 176.300 -0.104 0.000 1.101 238 R CA 1.282 57.322 56.100 -0.100 0.000 0.995 238 R CB -0.778 29.511 30.300 -0.018 0.000 0.870 238 R HN 0.404 nan 8.270 nan 0.000 0.463 239 N N 0.281 118.893 118.700 -0.147 0.000 2.512 239 N HA -0.054 4.686 4.740 0.000 0.000 0.183 239 N C -0.413 175.031 175.510 -0.109 0.000 1.073 239 N CA -0.135 52.851 53.050 -0.107 0.000 0.911 239 N CB 0.163 38.587 38.487 -0.105 0.000 0.964 239 N HN 0.031 nan 8.380 nan 0.000 0.447 240 L N 1.629 122.749 121.223 -0.173 0.000 2.417 240 L HA 0.070 4.410 4.340 0.000 0.000 0.268 240 L C 1.463 178.322 176.870 -0.020 0.000 1.158 240 L CA 0.259 55.023 54.840 -0.127 0.000 0.819 240 L CB 1.003 42.902 42.059 -0.266 0.000 1.112 240 L HN -0.053 nan 8.230 nan 0.000 0.458 241 K N 0.943 121.350 120.400 0.010 0.000 2.097 241 K HA -0.072 4.248 4.320 0.000 0.000 0.205 241 K C 0.307 176.921 176.600 0.023 0.000 1.050 241 K CA 0.734 57.037 56.287 0.026 0.000 0.938 241 K CB -0.183 32.343 32.500 0.044 0.000 0.718 241 K HN 0.529 nan 8.250 nan 0.000 0.442 242 Q N 1.902 121.711 119.800 0.016 0.000 2.289 242 Q HA 0.054 4.394 4.340 0.000 0.000 0.273 242 Q C -0.315 175.657 176.000 -0.046 0.000 1.029 242 Q CA 0.431 56.178 55.803 -0.093 0.000 0.896 242 Q CB 0.600 29.134 28.738 -0.340 0.000 1.182 242 Q HN -0.144 nan 8.270 nan 0.000 0.385 243 K N 4.035 124.336 120.400 -0.166 0.000 2.110 243 K HA 0.246 4.566 4.320 0.000 0.000 0.263 243 K C -1.860 174.399 176.600 -0.567 0.000 0.975 243 K CA -2.386 53.775 56.287 -0.210 0.000 0.895 243 K CB 0.602 33.031 32.500 -0.119 0.000 1.060 243 K HN 0.228 nan 8.250 nan 0.000 0.448 244 P HA -0.153 nan 4.420 nan 0.000 0.216 244 P C 1.027 177.792 177.300 -0.892 0.000 1.150 244 P CA 1.355 63.604 63.100 -1.418 0.000 0.837 244 P CB 0.147 31.252 31.700 -0.991 0.000 0.786 245 H N -0.498 118.276 119.070 -0.493 0.000 2.423 245 H HA -0.069 4.487 4.556 0.000 0.000 0.297 245 H C 1.912 177.076 175.328 -0.274 0.000 1.075 245 H CA 1.569 57.438 56.048 -0.298 0.000 1.342 245 H CB -0.204 29.457 29.762 -0.168 0.000 1.395 245 H HN 0.165 nan 8.280 nan 0.000 0.530 246 Q N -0.340 119.278 119.800 -0.305 0.000 2.020 246 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 246 Q C 2.399 178.181 176.000 -0.364 0.000 0.974 246 Q CA 1.354 56.988 55.803 -0.283 0.000 0.829 246 Q CB 0.049 28.659 28.738 -0.212 0.000 0.894 246 Q HN 0.415 nan 8.270 nan 0.000 0.433 247 L N 0.585 121.522 121.223 -0.478 0.000 2.012 247 L HA -0.215 4.125 4.340 0.000 0.000 0.210 247 L C 2.595 179.383 176.870 -0.137 0.000 1.073 247 L CA 1.291 55.935 54.840 -0.326 0.000 0.748 247 L CB -1.086 40.560 42.059 -0.689 0.000 0.891 247 L HN 0.250 nan 8.230 nan 0.000 0.431 248 A N 0.372 123.014 122.820 -0.296 0.000 1.892 248 A HA -0.244 4.076 4.320 0.000 0.000 0.218 248 A C 2.165 179.678 177.584 -0.119 0.000 1.188 248 A CA 1.979 53.959 52.037 -0.096 0.000 0.631 248 A CB -0.565 18.339 19.000 -0.161 0.000 0.822 248 A HN 0.524 nan 8.150 nan 0.000 0.447 249 E N -0.310 119.737 120.200 -0.254 0.000 2.077 249 E HA -0.095 4.255 4.350 0.000 0.000 0.193 249 E C 1.863 178.356 176.600 -0.179 0.000 0.989 249 E CA 0.956 57.262 56.400 -0.156 0.000 0.800 249 E CB -0.287 29.296 29.700 -0.195 0.000 0.746 249 E HN 0.600 nan 8.360 nan 0.000 0.452 250 A N 0.316 122.770 122.820 -0.609 0.000 2.265 250 A HA 0.270 4.590 4.320 0.000 0.000 0.213 250 A C 1.580 178.942 177.584 -0.370 0.000 1.255 250 A CA 0.745 52.053 52.037 -1.216 0.000 0.862 250 A CB -0.615 17.741 19.000 -1.074 0.000 0.852 250 A HN 0.353 nan 8.150 nan 0.000 0.484 251 G N -1.915 106.908 108.800 0.040 0.000 2.179 251 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 251 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 251 G C 0.009 174.849 174.900 -0.099 0.000 0.977 251 G CA 0.274 45.378 45.100 0.007 0.000 0.641 251 G HN 0.430 nan 8.290 nan 0.000 0.533 252 F N 0.263 120.262 119.950 0.083 0.000 2.377 252 F HA 0.735 5.262 4.527 0.000 0.000 0.328 252 F C 0.639 176.497 175.800 0.096 0.000 1.094 252 F CA -0.866 57.121 58.000 -0.022 0.000 1.093 252 F CB 0.970 39.922 39.000 -0.080 0.000 1.214 252 F HN 0.177 nan 8.300 nan 0.000 0.518 253 F N 0.331 120.280 119.950 -0.002 0.000 2.588 253 F HA 0.532 5.059 4.527 0.000 0.000 0.314 253 F C -1.662 173.745 175.800 -0.656 0.000 1.069 253 F CA -1.804 55.914 58.000 -0.470 0.000 0.931 253 F CB 0.634 39.173 39.000 -0.767 0.000 1.260 253 F HN 0.373 nan 8.300 nan 0.000 0.465 254 Y N 2.143 121.783 120.300 -1.101 0.000 2.336 254 Y HA 0.347 4.897 4.550 0.000 0.000 0.335 254 Y C 1.131 176.872 175.900 -0.265 0.000 1.046 254 Y CA -1.086 56.576 58.100 -0.731 0.000 1.198 254 Y CB 1.427 39.386 38.460 -0.835 0.000 1.182 254 Y HN 0.849 nan 8.280 nan 0.000 0.502 255 T N 1.528 115.837 114.554 -0.407 0.000 3.366 255 T HA 0.226 4.576 4.350 0.000 0.000 0.249 255 T C 1.360 175.687 174.700 -0.621 0.000 1.028 255 T CA 0.145 62.028 62.100 -0.362 0.000 0.938 255 T CB -0.976 67.792 68.868 -0.167 0.000 1.046 255 T HN 1.229 nan 8.240 nan 0.000 0.587 256 G N 0.596 108.552 108.800 -1.407 0.000 2.212 256 G HA2 -0.231 3.729 3.960 0.000 0.000 0.267 256 G HA3 -0.231 3.729 3.960 0.000 0.000 0.267 256 G C 0.057 174.643 174.900 -0.522 0.000 1.002 256 G CA 0.287 44.737 45.100 -1.082 0.000 0.729 256 G HN 0.838 nan 8.290 nan 0.000 0.517 257 V N -0.242 119.444 119.914 -0.381 0.000 2.419 257 V HA 0.713 4.833 4.120 0.000 0.000 0.287 257 V C 1.305 177.546 176.094 0.245 0.000 1.017 257 V CA 0.021 62.325 62.300 0.008 0.000 0.844 257 V CB 0.442 32.254 31.823 -0.018 0.000 1.011 257 V HN 1.819 nan 8.190 nan 0.000 0.429 258 G N 4.959 113.912 108.800 0.255 0.000 2.602 258 G HA2 -0.302 3.658 3.960 0.000 0.000 0.310 258 G HA3 -0.302 3.658 3.960 0.000 0.000 0.310 258 G C 0.366 175.324 174.900 0.097 0.000 1.183 258 G CA 0.770 45.956 45.100 0.145 0.000 0.979 258 G HN 1.037 nan 8.290 nan 0.000 0.545 259 D N 0.569 121.033 120.400 0.106 0.000 2.623 259 D HA 0.357 4.997 4.640 0.000 0.000 0.252 259 D C 0.477 177.064 176.300 0.478 0.000 1.294 259 D CA -0.373 53.695 54.000 0.113 0.000 0.824 259 D CB 0.158 40.945 40.800 -0.022 0.000 1.070 259 D HN 0.340 nan 8.370 nan 0.000 0.487 260 R N 0.715 121.481 120.500 0.445 0.000 2.216 260 R HA 0.473 4.813 4.340 0.000 0.000 0.332 260 R C 0.237 176.688 176.300 0.252 0.000 1.056 260 R CA -0.583 55.694 56.100 0.295 0.000 0.901 260 R CB 1.244 31.639 30.300 0.157 0.000 1.039 260 R HN 0.153 nan 8.270 nan 0.000 0.456 261 V N -0.225 119.761 119.914 0.119 0.000 2.919 261 V HA 0.717 4.837 4.120 0.000 0.000 0.316 261 V C -0.097 175.858 176.094 -0.231 0.000 1.077 261 V CA -1.093 61.133 62.300 -0.123 0.000 0.977 261 V CB 2.431 34.149 31.823 -0.175 0.000 1.039 261 V HN 0.634 nan 8.190 nan 0.000 0.441 262 R N 0.995 121.162 120.500 -0.556 0.000 2.673 262 R HA 0.592 4.932 4.340 0.000 0.000 0.281 262 R C -1.246 174.827 176.300 -0.379 0.000 0.991 262 R CA -0.446 55.385 56.100 -0.449 0.000 0.896 262 R CB 1.954 31.888 30.300 -0.609 0.000 1.201 262 R HN 1.022 nan 8.270 nan 0.000 0.457 263 C N 3.916 123.216 119.300 0.000 0.000 2.527 263 C HA 0.221 4.681 4.460 0.000 0.000 0.396 263 C C 1.995 177.096 174.990 0.185 0.000 1.289 263 C CA -0.584 58.405 59.018 -0.048 0.000 2.047 263 C CB -0.755 26.911 27.740 -0.123 0.000 2.568 263 C HN 0.924 nan 8.230 nan 0.000 0.573 264 F N 3.881 123.971 119.950 0.235 0.000 2.146 264 F HA 0.039 4.566 4.527 0.000 0.000 0.298 264 F C 2.180 178.194 175.800 0.356 0.000 1.096 264 F CA 1.879 60.143 58.000 0.439 0.000 1.275 264 F CB -1.024 38.159 39.000 0.304 0.000 1.008 264 F HN 0.558 nan 8.300 nan 0.000 0.480 265 S N 0.176 115.317 115.700 -0.931 0.000 2.335 265 S HA -0.179 4.291 4.470 0.000 0.000 0.217 265 S C 2.278 176.847 174.600 -0.052 0.000 1.032 265 S CA 1.495 59.348 58.200 -0.578 0.000 0.985 265 S CB -1.055 61.754 63.200 -0.652 0.000 0.896 265 S HN 0.717 nan 8.310 nan 0.000 0.445 266 C N -0.327 119.004 119.300 0.051 0.000 2.551 266 C HA 0.642 5.102 4.460 0.000 0.000 0.277 266 C C 2.030 177.146 174.990 0.210 0.000 1.349 266 C CA 0.373 59.483 59.018 0.154 0.000 1.750 266 C CB -0.724 27.137 27.740 0.202 0.000 2.058 266 C HN 0.907 nan 8.230 nan 0.000 0.518 267 G N 0.458 109.425 108.800 0.280 0.000 2.141 267 G HA2 0.067 4.027 3.960 0.000 0.000 0.242 267 G HA3 0.067 4.027 3.960 0.000 0.000 0.242 267 G C 0.396 175.452 174.900 0.260 0.000 0.982 267 G CA 0.207 45.551 45.100 0.407 0.000 0.662 267 G HN 1.249 nan 8.290 nan 0.000 0.527 268 G N 0.093 109.020 108.800 0.211 0.000 2.398 268 G HA2 0.622 4.582 3.960 0.000 0.000 0.246 268 G HA3 0.622 4.582 3.960 0.000 0.000 0.246 268 G C 0.556 175.542 174.900 0.143 0.000 1.289 268 G CA 0.540 45.753 45.100 0.188 0.000 0.869 268 G HN 1.263 nan 8.290 nan 0.000 0.543 269 G N 0.865 109.718 108.800 0.088 0.000 2.335 269 G HA2 0.534 4.494 3.960 0.000 0.000 0.316 269 G HA3 0.534 4.494 3.960 0.000 0.000 0.316 269 G C -0.469 174.421 174.900 -0.016 0.000 1.129 269 G CA -0.651 44.462 45.100 0.023 0.000 0.899 269 G HN 0.584 nan 8.290 nan 0.000 0.448 270 L N 3.419 124.612 121.223 -0.050 0.000 2.319 270 L HA 0.583 4.923 4.340 0.000 0.000 0.281 270 L C 0.358 177.208 176.870 -0.033 0.000 1.005 270 L CA -0.626 54.118 54.840 -0.160 0.000 0.828 270 L CB 1.645 43.517 42.059 -0.311 0.000 1.227 270 L HN 0.658 nan 8.230 nan 0.000 0.415 271 M N 1.188 120.701 119.600 -0.146 0.000 2.727 271 M HA 0.582 5.062 4.480 0.000 0.000 0.300 271 M C -1.038 175.186 176.300 -0.127 0.000 1.246 271 M CA -0.492 54.810 55.300 0.002 0.000 0.835 271 M CB 2.288 34.896 32.600 0.013 0.000 1.755 271 M HN 0.401 nan 8.290 nan 0.000 0.473 272 D N 0.751 121.170 120.400 0.032 0.000 2.760 272 D HA -0.141 4.499 4.640 0.000 0.000 0.244 272 D C -1.793 174.491 176.300 -0.027 0.000 1.123 272 D CA 1.073 55.069 54.000 -0.007 0.000 0.719 272 D CB -0.965 39.785 40.800 -0.083 0.000 1.045 272 D HN 0.634 nan 8.370 nan 0.000 0.426 273 W N 1.011 122.303 121.300 -0.014 0.000 2.202 273 W HA 0.298 4.958 4.660 0.000 0.000 0.332 273 W C 1.333 177.856 176.519 0.005 0.000 1.263 273 W CA -0.223 57.127 57.345 0.008 0.000 1.223 273 W CB 0.451 29.938 29.460 0.046 0.000 1.128 273 W HN -0.065 nan 8.180 nan 0.000 0.573 274 N N 1.799 120.650 118.700 0.252 0.000 2.384 274 N HA 0.077 4.817 4.740 0.000 0.000 0.301 274 N C 0.572 176.185 175.510 0.172 0.000 1.133 274 N CA -0.515 52.628 53.050 0.155 0.000 0.853 274 N CB 1.268 39.813 38.487 0.096 0.000 1.241 274 N HN 0.473 nan 8.380 nan 0.000 0.502 275 D N 0.298 120.765 120.400 0.112 0.000 2.191 275 D HA -0.169 4.471 4.640 0.000 0.000 0.195 275 D C -0.077 176.290 176.300 0.112 0.000 1.003 275 D CA 1.334 55.390 54.000 0.094 0.000 0.867 275 D CB 0.055 40.892 40.800 0.061 0.000 0.926 275 D HN 0.465 nan 8.370 nan 0.000 0.450 276 N N 1.697 120.468 118.700 0.118 0.000 2.714 276 N HA 0.058 4.798 4.740 0.000 0.000 0.298 276 N C -0.843 174.769 175.510 0.169 0.000 1.298 276 N CA 0.126 53.250 53.050 0.123 0.000 1.007 276 N CB 0.671 39.214 38.487 0.093 0.000 1.318 276 N HN 0.033 nan 8.380 nan 0.000 0.516 277 D N 0.969 121.515 120.400 0.243 0.000 2.462 277 D HA 0.082 4.722 4.640 0.000 0.000 0.249 277 D C -0.237 176.344 176.300 0.469 0.000 1.117 277 D CA -0.153 54.065 54.000 0.363 0.000 0.900 277 D CB 1.030 42.130 40.800 0.500 0.000 1.039 277 D HN 0.023 nan 8.370 nan 0.000 0.516 278 E N 2.572 122.991 120.200 0.364 0.000 2.290 278 E HA 0.113 4.463 4.350 0.000 0.000 0.277 278 E C -1.717 175.188 176.600 0.507 0.000 1.035 278 E CA -1.859 54.751 56.400 0.351 0.000 0.873 278 E CB 1.643 31.516 29.700 0.288 0.000 1.029 278 E HN 0.054 nan 8.360 nan 0.000 0.419 279 P HA -0.177 nan 4.420 nan 0.000 0.214 279 P C 0.949 178.638 177.300 0.649 0.000 1.169 279 P CA 1.666 65.091 63.100 0.542 0.000 0.908 279 P CB -0.113 31.666 31.700 0.132 0.000 0.791 280 W N 0.261 121.816 121.300 0.425 0.000 2.318 280 W HA -0.177 4.483 4.660 -0.000 0.000 0.313 280 W C 2.528 179.304 176.519 0.428 0.000 1.221 280 W CA 0.800 58.350 57.345 0.341 0.000 1.266 280 W CB -0.465 29.053 29.460 0.098 0.000 1.150 280 W HN 0.049 nan 8.180 nan 0.000 0.496 281 E N -0.382 120.221 120.200 0.672 0.000 2.077 281 E HA -0.253 4.097 4.350 0.000 0.000 0.193 281 E C 2.154 178.960 176.600 0.344 0.000 0.989 281 E CA 1.028 57.704 56.400 0.461 0.000 0.800 281 E CB -0.318 29.573 29.700 0.319 0.000 0.746 281 E HN 0.263 nan 8.360 nan 0.000 0.452 282 Q N -0.172 119.863 119.800 0.391 0.000 2.124 282 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 282 Q C 1.924 178.195 176.000 0.452 0.000 0.977 282 Q CA 1.342 57.338 55.803 0.321 0.000 0.850 282 Q CB -0.563 28.230 28.738 0.091 0.000 0.901 282 Q HN 0.569 nan 8.270 nan 0.000 0.429 283 H N -0.262 119.111 119.070 0.505 0.000 2.357 283 H HA 0.010 4.566 4.556 0.000 0.000 0.301 283 H C 1.599 177.138 175.328 0.351 0.000 1.082 283 H CA 0.953 57.331 56.048 0.549 0.000 1.342 283 H CB 0.368 30.513 29.762 0.637 0.000 1.389 283 H HN 0.275 nan 8.280 nan 0.000 0.511 284 A N 0.422 123.494 122.820 0.420 0.000 2.168 284 A HA -0.012 4.308 4.320 0.000 0.000 0.215 284 A C 2.239 179.820 177.584 -0.006 0.000 1.152 284 A CA 0.373 52.523 52.037 0.189 0.000 0.716 284 A CB -0.316 18.846 19.000 0.271 0.000 0.794 284 A HN 0.491 nan 8.150 nan 0.000 0.465 285 L N -2.490 118.686 121.223 -0.078 0.000 2.130 285 L HA -0.012 4.328 4.340 0.000 0.000 0.200 285 L C 2.158 178.551 176.870 -0.794 0.000 1.075 285 L CA 1.174 55.693 54.840 -0.535 0.000 0.768 285 L CB -0.085 41.552 42.059 -0.704 0.000 0.933 285 L HN 0.679 nan 8.230 nan 0.000 0.451 286 W N -1.084 120.285 121.300 0.115 0.000 2.777 286 W HA 0.199 4.859 4.660 -0.000 0.000 0.260 286 W C 1.348 177.951 176.519 0.139 0.000 1.194 286 W CA -0.262 57.139 57.345 0.093 0.000 1.447 286 W CB 0.116 29.605 29.460 0.050 0.000 1.009 286 W HN -0.170 nan 8.180 nan 0.000 0.613 287 L N 2.101 123.562 121.223 0.397 0.000 2.805 287 L HA 0.125 4.465 4.340 0.000 0.000 0.237 287 L C 1.748 178.772 176.870 0.257 0.000 1.252 287 L CA 0.019 55.085 54.840 0.378 0.000 1.064 287 L CB -0.910 41.500 42.059 0.584 0.000 1.361 287 L HN 0.016 nan 8.230 nan 0.000 0.474 288 S N -0.774 115.013 115.700 0.145 0.000 2.392 288 S HA -0.236 4.234 4.470 0.000 0.000 0.232 288 S C 1.560 176.190 174.600 0.051 0.000 1.041 288 S CA 1.006 59.239 58.200 0.055 0.000 1.026 288 S CB -0.212 62.981 63.200 -0.013 0.000 0.845 288 S HN 0.495 nan 8.310 nan 0.000 0.465 289 Q N 0.379 120.225 119.800 0.077 0.000 2.344 289 Q HA 0.212 4.552 4.340 0.000 0.000 0.212 289 Q C 0.070 176.121 176.000 0.085 0.000 0.943 289 Q CA -0.038 55.805 55.803 0.067 0.000 0.955 289 Q CB -0.707 28.072 28.738 0.068 0.000 1.000 289 Q HN 0.646 nan 8.270 nan 0.000 0.488 290 C N 0.827 120.184 119.300 0.093 0.000 2.394 290 C HA 0.286 4.746 4.460 0.000 0.000 0.362 290 C C 1.696 176.740 174.990 0.089 0.000 1.268 290 C CA -0.570 58.516 59.018 0.113 0.000 1.828 290 C CB 0.203 28.027 27.740 0.141 0.000 2.442 290 C HN 0.389 nan 8.230 nan 0.000 0.549 291 R N 2.842 123.425 120.500 0.139 0.000 2.127 291 R HA -0.071 4.270 4.340 0.000 0.000 0.238 291 R C 1.541 177.946 176.300 0.175 0.000 1.134 291 R CA 1.524 57.718 56.100 0.158 0.000 0.975 291 R CB -0.687 29.761 30.300 0.246 0.000 0.865 291 R HN 0.883 nan 8.270 nan 0.000 0.447 292 F N 0.065 120.032 119.950 0.029 0.000 2.113 292 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 292 F C 1.812 177.600 175.800 -0.020 0.000 1.103 292 F CA 1.107 59.126 58.000 0.031 0.000 1.248 292 F CB -0.332 38.682 39.000 0.024 0.000 0.999 292 F HN -0.213 nan 8.300 nan 0.000 0.475 293 V N 0.423 120.254 119.914 -0.139 0.000 2.515 293 V HA -0.266 3.854 4.120 0.000 0.000 0.250 293 V C 2.330 178.251 176.094 -0.288 0.000 1.058 293 V CA 1.968 64.075 62.300 -0.321 0.000 1.064 293 V CB -0.826 30.836 31.823 -0.268 0.000 0.675 293 V HN 0.249 nan 8.190 nan 0.000 0.461 294 K N -0.267 120.046 120.400 -0.145 0.000 2.062 294 K HA -0.051 4.269 4.320 0.000 0.000 0.205 294 K C 2.053 178.571 176.600 -0.137 0.000 1.051 294 K CA 1.099 57.321 56.287 -0.107 0.000 0.941 294 K CB -0.211 32.268 32.500 -0.035 0.000 0.719 294 K HN 0.255 nan 8.250 nan 0.000 0.440 295 L N 0.345 121.493 121.223 -0.125 0.000 2.131 295 L HA -0.047 4.293 4.340 0.000 0.000 0.206 295 L C 2.195 178.933 176.870 -0.219 0.000 1.087 295 L CA 1.230 55.996 54.840 -0.124 0.000 0.767 295 L CB -0.212 41.815 42.059 -0.054 0.000 0.917 295 L HN 0.156 nan 8.230 nan 0.000 0.441 296 M N -1.012 118.361 119.600 -0.378 0.000 2.193 296 M HA -0.037 4.443 4.480 0.000 0.000 0.265 296 M C 1.932 177.864 176.300 -0.613 0.000 1.071 296 M CA 1.449 56.445 55.300 -0.508 0.000 1.140 296 M CB -0.751 31.381 32.600 -0.780 0.000 1.369 296 M HN 0.086 nan 8.290 nan 0.000 0.423 297 K N -0.145 119.820 120.400 -0.724 0.000 2.242 297 K HA 0.312 4.632 4.320 0.000 0.000 0.200 297 K C 0.731 177.120 176.600 -0.351 0.000 1.050 297 K CA 0.779 56.631 56.287 -0.726 0.000 0.981 297 K CB 0.104 32.050 32.500 -0.923 0.000 0.795 297 K HN 0.429 nan 8.250 nan 0.000 0.477 298 G N 1.992 110.650 108.800 -0.237 0.000 2.705 298 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 298 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 298 G C 0.178 175.042 174.900 -0.060 0.000 1.285 298 G CA -0.043 44.983 45.100 -0.124 0.000 0.800 298 G HN 0.123 nan 8.290 nan 0.000 0.611 299 Q N 0.354 120.126 119.800 -0.046 0.000 2.119 299 Q HA 0.087 4.427 4.340 0.000 0.000 0.201 299 Q C 2.792 178.776 176.000 -0.027 0.000 0.972 299 Q CA 2.362 58.146 55.803 -0.033 0.000 0.847 299 Q CB -0.275 28.443 28.738 -0.035 0.000 0.903 299 Q HN 0.724 nan 8.270 nan 0.000 0.433 300 L N -0.544 120.665 121.223 -0.022 0.000 2.021 300 L HA -0.262 4.078 4.340 0.000 0.000 0.215 300 L C 2.249 179.104 176.870 -0.025 0.000 1.074 300 L CA 1.969 56.794 54.840 -0.025 0.000 0.760 300 L CB -0.818 41.231 42.059 -0.016 0.000 0.889 300 L HN 0.344 nan 8.230 nan 0.000 0.433 301 Y N 0.962 121.196 120.300 -0.111 0.000 2.070 301 Y HA -0.288 4.262 4.550 0.000 0.000 0.280 301 Y C 2.484 178.321 175.900 -0.106 0.000 1.148 301 Y CA 1.804 59.832 58.100 -0.119 0.000 1.125 301 Y CB -0.322 38.031 38.460 -0.179 0.000 0.975 301 Y HN 0.004 nan 8.280 nan 0.000 0.492 302 I N 0.338 120.845 120.570 -0.105 0.000 2.185 302 I HA -0.371 3.799 4.170 0.000 0.000 0.246 302 I C 1.904 177.882 176.117 -0.232 0.000 1.088 302 I CA 1.774 62.968 61.300 -0.175 0.000 1.347 302 I CB -0.623 37.351 38.000 -0.043 0.000 1.041 302 I HN 0.323 nan 8.210 nan 0.000 0.415 303 D N 0.531 120.828 120.400 -0.171 0.000 2.117 303 D HA -0.116 4.524 4.640 0.000 0.000 0.198 303 D C 2.244 178.437 176.300 -0.179 0.000 0.982 303 D CA 1.572 55.483 54.000 -0.148 0.000 0.828 303 D CB -0.388 40.353 40.800 -0.099 0.000 0.967 303 D HN 0.276 nan 8.370 nan 0.000 0.464 304 T N 0.973 115.402 114.554 -0.209 0.000 2.759 304 T HA -0.095 4.255 4.350 0.000 0.000 0.269 304 T C 2.249 176.802 174.700 -0.245 0.000 1.042 304 T CA 0.618 62.599 62.100 -0.199 0.000 1.140 304 T CB -0.215 68.541 68.868 -0.186 0.000 0.864 304 T HN -0.031 nan 8.240 nan 0.000 0.455 305 V N 1.761 121.446 119.914 -0.382 0.000 2.237 305 V HA -0.199 3.921 4.120 0.000 0.000 0.245 305 V C 2.902 178.857 176.094 -0.231 0.000 1.046 305 V CA 1.810 63.899 62.300 -0.352 0.000 1.007 305 V CB -1.351 30.195 31.823 -0.461 0.000 0.638 305 V HN 0.531 nan 8.190 nan 0.000 0.445 306 A N 0.254 122.935 122.820 -0.232 0.000 1.873 306 A HA -0.134 4.186 4.320 0.000 0.000 0.218 306 A C 2.049 179.544 177.584 -0.148 0.000 1.193 306 A CA 2.076 53.991 52.037 -0.203 0.000 0.629 306 A CB -0.866 18.023 19.000 -0.185 0.000 0.826 306 A HN 0.718 nan 8.150 nan 0.000 0.447 307 A N -1.198 121.547 122.820 -0.127 0.000 2.416 307 A HA 0.281 4.601 4.320 0.000 0.000 0.252 307 A C 1.195 178.732 177.584 -0.079 0.000 1.353 307 A CA 0.555 52.538 52.037 -0.090 0.000 0.996 307 A CB -0.562 18.391 19.000 -0.078 0.000 0.961 307 A HN 0.455 nan 8.150 nan 0.000 0.523 308 K N 0.308 120.656 120.400 -0.085 0.000 2.514 308 K HA 0.178 4.498 4.320 0.000 0.000 0.207 308 K C -1.590 174.988 176.600 -0.036 0.000 1.035 308 K CA -0.247 56.003 56.287 -0.062 0.000 1.113 308 K CB 0.564 33.019 32.500 -0.075 0.000 0.846 308 K HN 0.496 nan 8.250 nan 0.000 0.491 309 P HA -0.020 nan 4.420 nan 0.000 0.324 309 P C 1.157 178.453 177.300 -0.007 0.000 0.933 309 P CA -0.053 63.041 63.100 -0.012 0.000 1.523 309 P CB -0.212 31.482 31.700 -0.009 0.000 0.961 310 V N 1.300 121.206 119.914 -0.013 0.000 2.511 310 V HA -0.233 3.887 4.120 0.000 0.000 0.257 310 V C 2.175 178.264 176.094 -0.007 0.000 1.088 310 V CA 1.870 64.164 62.300 -0.009 0.000 1.098 310 V CB -1.068 30.746 31.823 -0.015 0.000 0.674 310 V HN 0.111 nan 8.190 nan 0.000 0.470 311 L N 0.088 121.305 121.223 -0.010 0.000 2.046 311 L HA -0.075 4.265 4.340 0.000 0.000 0.208 311 L C 2.577 179.446 176.870 -0.002 0.000 1.077 311 L CA 2.035 56.871 54.840 -0.008 0.000 0.747 311 L CB -0.654 41.399 42.059 -0.010 0.000 0.896 311 L HN 0.436 nan 8.230 nan 0.000 0.432 312 A N 0.156 122.976 122.820 0.001 0.000 1.969 312 A HA -0.229 4.091 4.320 0.000 0.000 0.218 312 A C 2.110 179.697 177.584 0.006 0.000 1.169 312 A CA 1.495 53.534 52.037 0.005 0.000 0.635 312 A CB -0.517 18.489 19.000 0.009 0.000 0.810 312 A HN 0.744 nan 8.150 nan 0.000 0.445 313 E N -0.146 120.058 120.200 0.005 0.000 2.371 313 E HA -0.104 4.246 4.350 0.000 0.000 0.194 313 E C 1.392 177.994 176.600 0.003 0.000 1.012 313 E CA 0.822 57.226 56.400 0.006 0.000 0.860 313 E CB -0.254 29.451 29.700 0.008 0.000 0.811 313 E HN 0.707 nan 8.360 nan 0.000 0.502 314 E N 1.033 121.233 120.200 0.001 0.000 2.107 314 E HA -0.160 4.190 4.350 0.000 0.000 0.191 314 E C 1.862 178.462 176.600 0.000 0.000 0.982 314 E CA 0.972 57.371 56.400 -0.000 0.000 0.809 314 E CB 0.018 29.716 29.700 -0.003 0.000 0.756 314 E HN 0.036 nan 8.360 nan 0.000 0.459 315 K N 1.969 122.370 120.400 0.001 0.000 2.281 315 K HA -0.157 4.163 4.320 0.000 0.000 0.203 315 K C -0.190 176.411 176.600 0.003 0.000 1.046 315 K CA 0.847 57.136 56.287 0.002 0.000 0.938 315 K CB -0.230 32.272 32.500 0.003 0.000 0.737 315 K HN 0.063 nan 8.250 nan 0.000 0.458 316 E N 0.000 120.202 120.200 0.003 0.000 2.725 316 E HA 0.000 4.350 4.350 0.000 0.000 0.291 316 E CA 0.000 56.402 56.400 0.004 0.000 0.976 316 E CB 0.000 29.702 29.700 0.003 0.000 0.812 316 E HN 0.000 nan 8.360 nan 0.000 0.440