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 1wr6_1_C DATA FIRST_RESID 212 DATA SEQUENCE TKRLHTLEEV NNNVRLLSEX LLHYSQEDSS DGDRELXKEL FDQCENKRRT DATA SEQUENCE LFKLASETED NDNSLGDILQ ASDNLSRVIN SYKTIIEGQV 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 212 T HA 0.000 nan 4.350 nan 0.000 0.228 212 T C 0.000 174.689 174.700 -0.018 0.000 1.109 212 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 212 T CB 0.000 68.872 68.868 0.007 0.000 0.612 213 K N 1.932 122.320 120.400 -0.020 0.000 2.155 213 K HA 0.141 4.461 4.320 -0.001 0.000 0.203 213 K C 1.105 177.669 176.600 -0.060 0.000 1.052 213 K CA 0.872 57.141 56.287 -0.030 0.000 0.948 213 K CB 0.129 32.617 32.500 -0.020 0.000 0.728 213 K HN 0.484 nan 8.250 nan 0.000 0.448 214 R N -0.158 120.281 120.500 -0.103 0.000 2.781 214 R HA 0.461 4.800 4.340 -0.001 0.000 0.268 214 R C -1.455 174.665 176.300 -0.299 0.000 1.047 214 R CA -1.126 54.868 56.100 -0.176 0.000 0.925 214 R CB 0.661 30.844 30.300 -0.195 0.000 1.246 214 R HN -0.055 nan 8.270 nan 0.000 0.456 215 L N -2.031 118.987 121.223 -0.340 0.000 2.303 215 L HA 0.701 5.040 4.340 -0.001 0.000 0.266 215 L C -1.032 175.498 176.870 -0.566 0.000 1.011 215 L CA -0.713 53.903 54.840 -0.374 0.000 0.818 215 L CB 1.622 43.589 42.059 -0.154 0.000 1.326 215 L HN 0.686 nan 8.230 nan 0.000 0.435 216 H N -1.322 117.721 119.070 -0.045 0.000 2.524 216 H HA 0.651 5.207 4.556 -0.000 0.000 0.353 216 H C -0.146 175.157 175.328 -0.042 0.000 1.136 216 H CA -0.235 55.785 56.048 -0.046 0.000 1.193 216 H CB 1.522 31.249 29.762 -0.059 0.000 1.558 216 H HN 0.950 nan 8.280 nan 0.000 0.515 217 T N -0.348 114.243 114.554 0.062 0.000 2.828 217 T HA 0.120 4.470 4.350 -0.001 0.000 0.290 217 T C 1.435 176.151 174.700 0.026 0.000 1.019 217 T CA -0.681 61.435 62.100 0.025 0.000 1.031 217 T CB 0.605 69.481 68.868 0.012 0.000 1.001 217 T HN 0.517 nan 8.240 nan 0.000 0.531 218 L N 0.422 121.650 121.223 0.008 0.000 2.046 218 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 218 L C 3.060 179.928 176.870 -0.004 0.000 1.077 218 L CA 2.035 56.874 54.840 -0.002 0.000 0.747 218 L CB -0.710 41.346 42.059 -0.004 0.000 0.896 218 L HN 0.929 nan 8.230 nan 0.000 0.432 219 E N 0.648 120.848 120.200 0.000 0.000 2.085 219 E HA -0.317 4.033 4.350 -0.001 0.000 0.194 219 E C 2.089 178.688 176.600 -0.002 0.000 0.994 219 E CA 1.624 58.024 56.400 -0.001 0.000 0.801 219 E CB -0.038 29.663 29.700 0.001 0.000 0.743 219 E HN 0.537 nan 8.360 nan 0.000 0.453 220 E N -0.043 120.161 120.200 0.006 0.000 2.153 220 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 220 E C 2.041 178.628 176.600 -0.022 0.000 0.988 220 E CA 1.279 57.683 56.400 0.007 0.000 0.811 220 E CB 0.116 29.843 29.700 0.046 0.000 0.746 220 E HN 0.203 nan 8.360 nan 0.000 0.466 221 V N 1.444 121.341 119.914 -0.027 0.000 2.358 221 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 221 V C 1.831 177.894 176.094 -0.052 0.000 1.047 221 V CA 2.203 64.465 62.300 -0.064 0.000 1.035 221 V CB -0.684 31.101 31.823 -0.063 0.000 0.658 221 V HN 0.366 nan 8.190 nan 0.000 0.452 222 N N 0.414 119.095 118.700 -0.031 0.000 2.244 222 N HA -0.154 4.586 4.740 -0.001 0.000 0.183 222 N C 1.604 177.103 175.510 -0.018 0.000 1.016 222 N CA 1.154 54.191 53.050 -0.021 0.000 0.866 222 N CB -0.149 38.331 38.487 -0.011 0.000 0.980 222 N HN 0.483 nan 8.380 nan 0.000 0.430 223 N N 1.115 119.803 118.700 -0.019 0.000 2.142 223 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 223 N C 1.396 176.892 175.510 -0.023 0.000 1.023 223 N CA 0.743 53.784 53.050 -0.016 0.000 0.852 223 N CB -0.579 37.900 38.487 -0.013 0.000 0.998 223 N HN 0.262 nan 8.380 nan 0.000 0.424 224 N N 1.248 119.923 118.700 -0.042 0.000 2.084 224 N HA -0.092 4.647 4.740 -0.001 0.000 0.190 224 N C 1.747 177.232 175.510 -0.042 0.000 1.030 224 N CA 0.756 53.772 53.050 -0.057 0.000 0.849 224 N CB -0.331 38.095 38.487 -0.102 0.000 1.012 224 N HN -0.035 nan 8.380 nan 0.000 0.423 225 V N 1.488 121.378 119.914 -0.039 0.000 2.233 225 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 225 V C 2.621 178.717 176.094 0.003 0.000 1.050 225 V CA 2.032 64.321 62.300 -0.019 0.000 1.010 225 V CB -0.641 31.172 31.823 -0.018 0.000 0.637 225 V HN 0.320 nan 8.190 nan 0.000 0.444 226 R N 0.325 120.827 120.500 0.003 0.000 2.103 226 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 226 R C 1.966 178.279 176.300 0.022 0.000 1.142 226 R CA 1.960 58.069 56.100 0.016 0.000 0.960 226 R CB -1.136 29.171 30.300 0.011 0.000 0.858 226 R HN 0.405 nan 8.270 nan 0.000 0.439 227 L N 0.070 121.299 121.223 0.011 0.000 2.046 227 L HA -0.022 4.317 4.340 -0.001 0.000 0.208 227 L C 2.283 179.169 176.870 0.026 0.000 1.077 227 L CA 1.625 56.472 54.840 0.012 0.000 0.747 227 L CB -0.593 41.464 42.059 -0.004 0.000 0.896 227 L HN 0.360 nan 8.230 nan 0.000 0.432 228 L N -1.603 119.635 121.223 0.026 0.000 2.046 228 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 228 L C 2.427 179.345 176.870 0.081 0.000 1.077 228 L CA 1.474 56.344 54.840 0.050 0.000 0.747 228 L CB -0.218 41.868 42.059 0.044 0.000 0.896 228 L HN 0.308 nan 8.230 nan 0.000 0.432 229 S N -0.582 115.161 115.700 0.072 0.000 2.370 229 S HA -0.176 4.293 4.470 -0.001 0.000 0.226 229 S C 0.926 175.591 174.600 0.108 0.000 1.033 229 S CA 0.786 59.036 58.200 0.083 0.000 1.011 229 S CB -0.239 62.999 63.200 0.064 0.000 0.852 229 S HN 0.448 nan 8.310 nan 0.000 0.457 233 L N -0.027 121.286 121.223 0.150 0.000 2.127 233 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 233 L C 1.641 178.520 176.870 0.015 0.000 1.089 233 L CA 1.622 56.504 54.840 0.071 0.000 0.757 233 L CB -0.273 41.812 42.059 0.044 0.000 0.899 233 L HN 0.454 nan 8.230 nan 0.000 0.434 234 H N -3.208 115.913 119.070 0.085 0.000 2.539 234 H HA 0.042 4.597 4.556 -0.001 0.000 0.269 234 H C -0.144 175.242 175.328 0.097 0.000 0.980 234 H CA -0.476 55.614 56.048 0.070 0.000 1.152 234 H CB -0.025 29.772 29.762 0.059 0.000 1.407 234 H HN 0.144 nan 8.280 nan 0.000 0.564 235 Y N 1.469 121.829 120.300 0.099 0.000 2.497 235 Y HA 0.270 4.820 4.550 -0.001 0.000 0.334 235 Y C 0.099 176.011 175.900 0.020 0.000 1.199 235 Y CA -0.319 57.812 58.100 0.052 0.000 1.425 235 Y CB 0.717 39.193 38.460 0.026 0.000 1.291 235 Y HN -0.032 nan 8.280 nan 0.000 0.562 236 S N 4.934 120.105 115.700 -0.881 0.000 2.689 236 S HA 0.149 4.619 4.470 -0.001 0.000 0.274 236 S C 0.271 174.389 174.600 -0.802 0.000 1.176 236 S CA -0.694 57.075 58.200 -0.717 0.000 1.014 236 S CB 1.234 64.262 63.200 -0.287 0.000 1.071 236 S HN 0.857 nan 8.310 nan 0.000 0.478 237 Q N 3.632 123.003 119.800 -0.715 0.000 2.173 237 Q HA -0.213 4.126 4.340 -0.001 0.000 0.208 237 Q C 1.049 176.931 176.000 -0.197 0.000 0.989 237 Q CA 2.970 58.564 55.803 -0.348 0.000 0.872 237 Q CB -0.068 28.573 28.738 -0.161 0.000 0.909 237 Q HN 0.846 nan 8.270 nan 0.000 0.420 238 E N -0.415 119.677 120.200 -0.182 0.000 2.060 238 E HA -0.024 4.325 4.350 -0.001 0.000 0.189 238 E C 1.322 177.868 176.600 -0.090 0.000 0.974 238 E CA 1.318 57.654 56.400 -0.107 0.000 0.808 238 E CB -0.010 29.639 29.700 -0.085 0.000 0.768 238 E HN 0.401 nan 8.360 nan 0.000 0.453 239 D N -0.104 120.229 120.400 -0.112 0.000 2.366 239 D HA 0.117 4.757 4.640 -0.001 0.000 0.205 239 D C -0.160 176.112 176.300 -0.046 0.000 1.022 239 D CA 0.240 54.200 54.000 -0.067 0.000 0.868 239 D CB 0.254 41.023 40.800 -0.052 0.000 0.953 239 D HN -0.099 nan 8.370 nan 0.000 0.514 240 S N 0.514 116.169 115.700 -0.076 0.000 2.548 240 S HA 0.324 4.794 4.470 -0.001 0.000 0.277 240 S C 0.613 175.242 174.600 0.048 0.000 1.315 240 S CA -0.650 57.561 58.200 0.018 0.000 1.050 240 S CB 1.178 64.436 63.200 0.096 0.000 0.918 240 S HN 0.234 nan 8.310 nan 0.000 0.497 241 S N 2.106 117.841 115.700 0.058 0.000 2.671 241 S HA 0.304 4.773 4.470 -0.001 0.000 0.272 241 S C 0.390 175.030 174.600 0.067 0.000 1.174 241 S CA -0.603 57.627 58.200 0.049 0.000 1.004 241 S CB 0.300 63.521 63.200 0.035 0.000 1.077 241 S HN 0.561 nan 8.310 nan 0.000 0.553 242 D N 0.762 121.191 120.400 0.050 0.000 2.183 242 D HA 0.073 4.712 4.640 -0.001 0.000 0.203 242 D C 2.090 178.418 176.300 0.047 0.000 0.969 242 D CA 1.430 55.459 54.000 0.049 0.000 0.842 242 D CB -1.032 39.789 40.800 0.035 0.000 0.957 242 D HN 0.728 nan 8.370 nan 0.000 0.484 243 G N 1.133 109.957 108.800 0.040 0.000 2.418 243 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 243 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 243 G C 1.323 176.250 174.900 0.044 0.000 1.158 243 G CA 0.803 45.924 45.100 0.035 0.000 0.771 243 G HN 0.156 nan 8.290 nan 0.000 0.545 244 D N 0.830 121.265 120.400 0.059 0.000 2.087 244 D HA -0.109 4.531 4.640 -0.001 0.000 0.192 244 D C 2.666 179.015 176.300 0.082 0.000 0.993 244 D CA 0.872 54.918 54.000 0.077 0.000 0.828 244 D CB -0.304 40.564 40.800 0.114 0.000 0.968 244 D HN 0.267 nan 8.370 nan 0.000 0.448 245 R N 0.802 121.357 120.500 0.092 0.000 2.117 245 R HA -0.168 4.171 4.340 -0.001 0.000 0.243 245 R C 2.345 178.681 176.300 0.060 0.000 1.143 245 R CA 1.504 57.645 56.100 0.069 0.000 0.968 245 R CB -0.349 29.992 30.300 0.068 0.000 0.863 245 R HN 0.526 nan 8.270 nan 0.000 0.444 246 E N 0.682 120.912 120.200 0.050 0.000 2.158 246 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 246 E C 1.225 177.844 176.600 0.033 0.000 0.982 246 E CA 0.281 56.705 56.400 0.040 0.000 0.823 246 E CB -0.078 29.641 29.700 0.032 0.000 0.766 246 E HN 0.213 nan 8.360 nan 0.000 0.468 250 E N 1.348 121.544 120.200 -0.007 0.000 2.031 250 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 250 E C 1.652 178.224 176.600 -0.046 0.000 0.994 250 E CA 1.920 58.310 56.400 -0.017 0.000 0.800 250 E CB -0.203 29.490 29.700 -0.011 0.000 0.752 250 E HN 0.315 nan 8.360 nan 0.000 0.447 251 L N 0.245 121.439 121.223 -0.048 0.000 2.012 251 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 251 L C 2.503 179.308 176.870 -0.108 0.000 1.073 251 L CA 1.943 56.742 54.840 -0.068 0.000 0.748 251 L CB -1.491 40.544 42.059 -0.040 0.000 0.891 251 L HN 0.298 nan 8.230 nan 0.000 0.431 252 F N 1.360 121.117 119.950 -0.321 0.000 2.126 252 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 252 F C 2.213 177.844 175.800 -0.280 0.000 1.096 252 F CA 1.700 59.443 58.000 -0.429 0.000 1.255 252 F CB -0.096 38.329 39.000 -0.958 0.000 0.997 252 F HN 0.142 nan 8.300 nan 0.000 0.479 253 D N -0.005 120.242 120.400 -0.254 0.000 2.178 253 D HA -0.159 4.481 4.640 -0.001 0.000 0.202 253 D C 2.188 178.323 176.300 -0.274 0.000 0.974 253 D CA 1.104 54.939 54.000 -0.274 0.000 0.841 253 D CB -0.332 40.419 40.800 -0.081 0.000 0.953 253 D HN 0.514 nan 8.370 nan 0.000 0.478 254 Q N -0.461 119.201 119.800 -0.229 0.000 2.172 254 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 254 Q C 2.326 178.149 176.000 -0.295 0.000 0.964 254 Q CA 0.703 56.370 55.803 -0.226 0.000 0.855 254 Q CB 0.039 28.670 28.738 -0.178 0.000 0.918 254 Q HN 0.299 nan 8.270 nan 0.000 0.444 255 C N 1.087 120.195 119.300 -0.320 0.000 2.432 255 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 255 C C 2.403 177.186 174.990 -0.346 0.000 1.249 255 C CA 0.576 59.403 59.018 -0.317 0.000 1.725 255 C CB -0.694 26.866 27.740 -0.300 0.000 2.028 255 C HN 0.520 nan 8.230 nan 0.000 0.477 256 E N 0.994 120.931 120.200 -0.438 0.000 2.038 256 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 256 E C 1.780 178.236 176.600 -0.240 0.000 1.000 256 E CA 1.591 57.779 56.400 -0.354 0.000 0.803 256 E CB -0.743 28.713 29.700 -0.408 0.000 0.750 256 E HN 0.674 nan 8.360 nan 0.000 0.448 257 N N 1.150 119.715 118.700 -0.225 0.000 2.104 257 N HA -0.167 4.573 4.740 -0.001 0.000 0.190 257 N C 1.646 177.054 175.510 -0.171 0.000 1.024 257 N CA 1.503 54.462 53.050 -0.153 0.000 0.853 257 N CB 0.045 38.458 38.487 -0.124 0.000 1.008 257 N HN 0.033 nan 8.380 nan 0.000 0.424 258 K N -0.046 120.178 120.400 -0.294 0.000 2.057 258 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 258 K C 2.215 178.664 176.600 -0.253 0.000 1.049 258 K CA 0.970 57.064 56.287 -0.323 0.000 0.931 258 K CB -0.167 32.078 32.500 -0.426 0.000 0.714 258 K HN 0.195 nan 8.250 nan 0.000 0.440 259 R N 1.342 121.653 120.500 -0.315 0.000 2.083 259 R HA -0.132 4.208 4.340 -0.001 0.000 0.237 259 R C 2.241 178.159 176.300 -0.636 0.000 1.137 259 R CA 1.527 57.329 56.100 -0.498 0.000 0.951 259 R CB -0.006 30.046 30.300 -0.414 0.000 0.851 259 R HN 0.089 nan 8.270 nan 0.000 0.434 260 R N -0.829 119.507 120.500 -0.274 0.000 2.096 260 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 260 R C 2.224 178.503 176.300 -0.034 0.000 1.127 260 R CA 1.921 57.993 56.100 -0.047 0.000 0.968 260 R CB -0.292 30.030 30.300 0.037 0.000 0.861 260 R HN 0.282 nan 8.270 nan 0.000 0.440 261 T N 1.384 115.905 114.554 -0.054 0.000 2.788 261 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 261 T C 1.610 176.294 174.700 -0.028 0.000 1.044 261 T CA 0.834 62.937 62.100 0.004 0.000 1.139 261 T CB -0.103 68.821 68.868 0.095 0.000 0.867 261 T HN 0.001 nan 8.240 nan 0.000 0.454 262 L N 0.335 121.475 121.223 -0.138 0.000 2.046 262 L HA 0.128 4.467 4.340 -0.001 0.000 0.208 262 L C 1.976 178.818 176.870 -0.047 0.000 1.077 262 L CA 1.489 56.238 54.840 -0.152 0.000 0.747 262 L CB -1.020 40.858 42.059 -0.303 0.000 0.896 262 L HN 0.355 nan 8.230 nan 0.000 0.432 263 F N -0.377 119.573 119.950 0.001 0.000 2.186 263 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 263 F C 2.541 178.341 175.800 -0.001 0.000 1.090 263 F CA 0.990 58.989 58.000 -0.002 0.000 1.307 263 F CB -0.223 38.773 39.000 -0.006 0.000 1.019 263 F HN 0.076 nan 8.300 nan 0.000 0.489 264 K N 0.628 121.135 120.400 0.179 0.000 2.097 264 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 264 K C 2.010 178.652 176.600 0.070 0.000 1.049 264 K CA 1.062 57.408 56.287 0.099 0.000 0.933 264 K CB -0.219 32.319 32.500 0.062 0.000 0.717 264 K HN 0.161 nan 8.250 nan 0.000 0.442 265 L N 0.895 122.153 121.223 0.059 0.000 2.141 265 L HA -0.040 4.299 4.340 -0.001 0.000 0.209 265 L C 2.233 179.133 176.870 0.050 0.000 1.094 265 L CA 1.769 56.632 54.840 0.037 0.000 0.763 265 L CB -0.556 41.514 42.059 0.019 0.000 0.908 265 L HN 0.259 nan 8.230 nan 0.000 0.437 266 A N -1.443 121.429 122.820 0.086 0.000 1.968 266 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 266 A C 2.429 180.052 177.584 0.064 0.000 1.169 266 A CA 1.404 53.494 52.037 0.088 0.000 0.638 266 A CB -0.772 18.318 19.000 0.150 0.000 0.812 266 A HN 0.540 nan 8.150 nan 0.000 0.446 267 S N -0.811 114.929 115.700 0.066 0.000 2.474 267 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 267 S C 1.004 175.619 174.600 0.026 0.000 0.997 267 S CA 1.143 59.365 58.200 0.038 0.000 0.949 267 S CB -0.048 63.174 63.200 0.036 0.000 0.766 267 S HN 0.419 nan 8.310 nan 0.000 0.517 268 E N 1.457 121.674 120.200 0.028 0.000 2.651 268 E HA 0.272 4.621 4.350 -0.001 0.000 0.213 268 E C -0.395 176.214 176.600 0.016 0.000 1.028 268 E CA -0.028 56.383 56.400 0.018 0.000 1.183 268 E CB 0.712 30.421 29.700 0.015 0.000 1.188 268 E HN 0.438 nan 8.360 nan 0.000 0.444 269 T N 0.503 115.068 114.554 0.019 0.000 2.925 269 T HA 0.299 4.649 4.350 -0.001 0.000 0.285 269 T C -0.278 174.430 174.700 0.012 0.000 1.021 269 T CA -0.642 61.467 62.100 0.016 0.000 1.042 269 T CB 1.092 69.973 68.868 0.021 0.000 1.037 269 T HN 0.145 nan 8.240 nan 0.000 0.481 270 E N 2.526 122.732 120.200 0.009 0.000 2.250 270 E HA 0.401 4.751 4.350 -0.001 0.000 0.269 270 E C -0.925 175.680 176.600 0.007 0.000 1.018 270 E CA -1.037 55.367 56.400 0.007 0.000 0.873 270 E CB 0.591 30.294 29.700 0.005 0.000 1.134 270 E HN 0.416 nan 8.360 nan 0.000 0.403 271 D N 1.674 122.077 120.400 0.006 0.000 2.472 271 D HA -0.034 4.606 4.640 -0.001 0.000 0.237 271 D C 0.242 176.545 176.300 0.005 0.000 1.141 271 D CA 0.498 54.501 54.000 0.005 0.000 0.875 271 D CB 0.058 40.860 40.800 0.004 0.000 1.192 271 D HN 0.539 nan 8.370 nan 0.000 0.450 272 N N 0.501 119.204 118.700 0.006 0.000 2.741 272 N HA -0.206 4.533 4.740 -0.001 0.000 0.251 272 N C -0.665 174.849 175.510 0.006 0.000 1.112 272 N CA 0.683 53.736 53.050 0.006 0.000 0.750 272 N CB -0.751 37.739 38.487 0.004 0.000 1.119 272 N HN 0.502 nan 8.380 nan 0.000 0.561 273 D N 0.731 121.135 120.400 0.007 0.000 2.347 273 D HA 0.219 4.859 4.640 -0.001 0.000 0.235 273 D C 1.056 177.361 176.300 0.009 0.000 1.149 273 D CA -0.368 53.636 54.000 0.007 0.000 0.850 273 D CB 0.417 41.222 40.800 0.008 0.000 1.061 273 D HN 0.013 nan 8.370 nan 0.000 0.487 274 N N 1.240 119.944 118.700 0.008 0.000 2.334 274 N HA -0.179 4.560 4.740 -0.001 0.000 0.187 274 N C 1.673 177.189 175.510 0.010 0.000 1.016 274 N CA 0.484 53.539 53.050 0.008 0.000 0.879 274 N CB 0.019 38.510 38.487 0.007 0.000 0.965 274 N HN 0.269 nan 8.380 nan 0.000 0.438 275 S N 0.312 116.018 115.700 0.009 0.000 2.365 275 S HA -0.133 4.336 4.470 -0.001 0.000 0.225 275 S C 1.785 176.394 174.600 0.015 0.000 1.039 275 S CA 0.813 59.019 58.200 0.010 0.000 1.033 275 S CB -0.398 62.807 63.200 0.009 0.000 0.887 275 S HN 0.300 nan 8.310 nan 0.000 0.447 276 L N 1.842 123.076 121.223 0.019 0.000 2.051 276 L HA -0.047 4.293 4.340 -0.001 0.000 0.214 276 L C 2.328 179.215 176.870 0.028 0.000 1.076 276 L CA 2.395 57.251 54.840 0.027 0.000 0.758 276 L CB -1.431 40.644 42.059 0.027 0.000 0.890 276 L HN 0.396 nan 8.230 nan 0.000 0.433 277 G N -1.342 107.470 108.800 0.021 0.000 2.440 277 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.218 277 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.218 277 G C 1.287 176.198 174.900 0.019 0.000 1.154 277 G CA 0.916 46.029 45.100 0.020 0.000 0.767 277 G HN 0.454 nan 8.290 nan 0.000 0.552 278 D N 0.551 120.960 120.400 0.014 0.000 2.117 278 D HA -0.040 4.600 4.640 -0.001 0.000 0.198 278 D C 2.602 178.907 176.300 0.008 0.000 0.982 278 D CA 0.344 54.349 54.000 0.009 0.000 0.828 278 D CB -0.171 40.633 40.800 0.006 0.000 0.967 278 D HN 0.350 nan 8.370 nan 0.000 0.464 279 I N 0.879 121.456 120.570 0.013 0.000 2.127 279 I HA -0.266 3.904 4.170 -0.001 0.000 0.241 279 I C 2.393 178.522 176.117 0.020 0.000 1.075 279 I CA 0.952 62.258 61.300 0.011 0.000 1.334 279 I CB -0.228 37.789 38.000 0.028 0.000 1.040 279 I HN -0.017 nan 8.210 nan 0.000 0.405 280 L N -0.007 121.243 121.223 0.045 0.000 2.201 280 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 280 L C 2.585 179.480 176.870 0.043 0.000 1.105 280 L CA 0.967 55.847 54.840 0.066 0.000 0.775 280 L CB -0.563 41.537 42.059 0.068 0.000 0.913 280 L HN 0.319 nan 8.230 nan 0.000 0.440 281 Q N 0.750 120.564 119.800 0.024 0.000 2.046 281 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 281 Q C 2.242 178.244 176.000 0.003 0.000 0.975 281 Q CA 2.039 57.851 55.803 0.015 0.000 0.836 281 Q CB -0.192 28.553 28.738 0.011 0.000 0.896 281 Q HN 0.375 nan 8.270 nan 0.000 0.428 282 A N -0.425 122.389 122.820 -0.010 0.000 1.969 282 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 282 A C 2.295 179.847 177.584 -0.053 0.000 1.169 282 A CA 1.609 53.628 52.037 -0.031 0.000 0.635 282 A CB -0.962 18.015 19.000 -0.039 0.000 0.810 282 A HN 0.441 nan 8.150 nan 0.000 0.445 283 S N -0.561 115.106 115.700 -0.053 0.000 2.368 283 S HA -0.194 4.276 4.470 -0.001 0.000 0.224 283 S C 1.801 176.393 174.600 -0.014 0.000 1.029 283 S CA 1.765 59.913 58.200 -0.087 0.000 0.988 283 S CB -0.388 62.785 63.200 -0.045 0.000 0.838 283 S HN 0.693 nan 8.310 nan 0.000 0.462 284 D N 0.659 121.074 120.400 0.025 0.000 2.144 284 D HA -0.065 4.574 4.640 -0.001 0.000 0.200 284 D C 1.898 178.209 176.300 0.019 0.000 0.978 284 D CA 1.068 55.091 54.000 0.038 0.000 0.833 284 D CB -0.107 40.718 40.800 0.041 0.000 0.961 284 D HN 0.274 nan 8.370 nan 0.000 0.470 285 N N -0.022 118.680 118.700 0.004 0.000 2.166 285 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 285 N C 1.597 177.102 175.510 -0.009 0.000 1.019 285 N CA 0.375 53.425 53.050 0.001 0.000 0.856 285 N CB -0.256 38.228 38.487 -0.006 0.000 0.993 285 N HN 0.221 nan 8.380 nan 0.000 0.426 286 L N 1.040 122.242 121.223 -0.036 0.000 2.056 286 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 286 L C 2.172 179.023 176.870 -0.032 0.000 1.078 286 L CA 1.382 56.184 54.840 -0.063 0.000 0.749 286 L CB -0.950 41.033 42.059 -0.128 0.000 0.901 286 L HN 0.033 nan 8.230 nan 0.000 0.433 287 S N -1.039 114.659 115.700 -0.003 0.000 2.368 287 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 287 S C 2.054 176.687 174.600 0.056 0.000 1.030 287 S CA 0.918 59.139 58.200 0.037 0.000 0.999 287 S CB -0.168 63.072 63.200 0.066 0.000 0.844 287 S HN 0.264 nan 8.310 nan 0.000 0.459 288 R N 0.950 121.478 120.500 0.046 0.000 2.083 288 R HA -0.013 4.326 4.340 -0.001 0.000 0.237 288 R C 2.253 178.596 176.300 0.070 0.000 1.137 288 R CA 1.193 57.325 56.100 0.053 0.000 0.951 288 R CB -1.165 29.158 30.300 0.039 0.000 0.851 288 R HN 0.326 nan 8.270 nan 0.000 0.434 289 V N 0.109 120.063 119.914 0.067 0.000 2.667 289 V HA -0.080 4.040 4.120 -0.001 0.000 0.252 289 V C 1.891 178.089 176.094 0.173 0.000 1.065 289 V CA 1.237 63.595 62.300 0.097 0.000 1.083 289 V CB -0.184 31.679 31.823 0.067 0.000 0.692 289 V HN 0.294 nan 8.190 nan 0.000 0.468 290 I N 0.526 121.190 120.570 0.157 0.000 2.142 290 I HA -0.281 3.888 4.170 -0.001 0.000 0.240 290 I C 2.237 178.571 176.117 0.361 0.000 1.078 290 I CA 2.405 63.877 61.300 0.287 0.000 1.343 290 I CB -0.479 37.582 38.000 0.101 0.000 1.046 290 I HN 0.431 nan 8.210 nan 0.000 0.405 291 N N -0.220 118.604 118.700 0.206 0.000 2.166 291 N HA -0.198 4.542 4.740 -0.001 0.000 0.186 291 N C 1.969 177.551 175.510 0.120 0.000 1.019 291 N CA 1.272 54.415 53.050 0.154 0.000 0.856 291 N CB -0.070 38.476 38.487 0.099 0.000 0.993 291 N HN 0.234 nan 8.380 nan 0.000 0.426 292 S N 0.370 116.143 115.700 0.121 0.000 2.368 292 S HA -0.221 4.248 4.470 -0.001 0.000 0.225 292 S C 1.886 176.526 174.600 0.067 0.000 1.030 292 S CA 0.949 59.198 58.200 0.082 0.000 0.999 292 S CB -0.420 62.832 63.200 0.087 0.000 0.844 292 S HN 0.474 nan 8.310 nan 0.000 0.459 293 Y N 1.809 122.110 120.300 0.002 0.000 2.145 293 Y HA -0.030 4.520 4.550 -0.001 0.000 0.286 293 Y C 2.189 177.966 175.900 -0.206 0.000 1.145 293 Y CA 2.034 60.066 58.100 -0.113 0.000 1.148 293 Y CB -0.374 38.019 38.460 -0.111 0.000 0.981 293 Y HN 0.220 nan 8.280 nan 0.000 0.507 294 K N -0.804 119.580 120.400 -0.028 0.000 2.103 294 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 294 K C 1.911 178.409 176.600 -0.171 0.000 1.048 294 K CA 1.992 58.208 56.287 -0.118 0.000 0.930 294 K CB -0.284 32.249 32.500 0.055 0.000 0.716 294 K HN 0.314 nan 8.250 nan 0.000 0.444 295 T N 0.938 115.427 114.554 -0.108 0.000 2.942 295 T HA 0.051 4.400 4.350 -0.001 0.000 0.265 295 T C 1.852 176.478 174.700 -0.124 0.000 1.062 295 T CA 0.756 62.803 62.100 -0.088 0.000 1.139 295 T CB 0.031 68.880 68.868 -0.032 0.000 0.883 295 T HN 0.117 nan 8.240 nan 0.000 0.468 296 I N 0.273 120.735 120.570 -0.181 0.000 2.494 296 I HA -0.006 4.164 4.170 -0.001 0.000 0.250 296 I C 1.854 177.796 176.117 -0.292 0.000 1.112 296 I CA 0.676 61.876 61.300 -0.167 0.000 1.438 296 I CB -0.068 37.853 38.000 -0.132 0.000 1.111 296 I HN 0.151 nan 8.210 nan 0.000 0.431 297 I N 0.551 120.773 120.570 -0.580 0.000 2.499 297 I HA -0.070 4.100 4.170 -0.001 0.000 0.243 297 I C 2.000 177.849 176.117 -0.447 0.000 1.085 297 I CA 1.382 62.265 61.300 -0.696 0.000 1.422 297 I CB -1.091 36.115 38.000 -1.323 0.000 1.165 297 I HN 0.198 nan 8.210 nan 0.000 0.440 298 E N 0.730 120.660 120.200 -0.450 0.000 2.502 298 E HA 0.125 4.474 4.350 -0.001 0.000 0.194 298 E C 1.175 177.689 176.600 -0.145 0.000 1.062 298 E CA 0.444 56.697 56.400 -0.244 0.000 0.867 298 E CB 0.017 29.596 29.700 -0.202 0.000 0.888 298 E HN 0.600 nan 8.360 nan 0.000 0.510 299 G N 2.107 110.822 108.800 -0.142 0.000 2.203 299 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.263 299 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.263 299 G C 0.194 175.061 174.900 -0.055 0.000 1.012 299 G CA 0.454 45.506 45.100 -0.080 0.000 0.749 299 G HN 0.283 nan 8.290 nan 0.000 0.512 300 Q N -1.289 118.477 119.800 -0.057 0.000 2.500 300 Q HA 0.621 4.960 4.340 -0.001 0.000 0.215 300 Q C 0.541 176.532 176.000 -0.015 0.000 1.062 300 Q CA 0.030 55.818 55.803 -0.026 0.000 0.996 300 Q CB 1.255 29.987 28.738 -0.011 0.000 1.239 300 Q HN 0.287 nan 8.270 nan 0.000 0.578 301 V N 0.000 119.913 119.914 -0.002 0.000 2.409 301 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 301 V CA 0.000 62.301 62.300 0.002 0.000 1.235 301 V CB 0.000 31.823 31.823 0.001 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556