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 3ebn_1_C DATA FIRST_RESID 198 DATA SEQUENCE TTITLNVLAW LYAAVINGDR WFLNRFTTTL NDFNLVAMKY NYEPLTQDHV DATA SEQUENCE DILGPLSAQT GIAVLDMCAA LKELLQNGMN GRTILGSTIL EDEFTPFDVV DATA SEQUENCE R 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 198 T HA 0.000 nan 4.350 nan 0.000 0.228 198 T C 0.000 174.686 174.700 -0.023 0.000 1.109 198 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 198 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 199 T N 2.957 117.496 114.554 -0.025 0.000 2.737 199 T HA 0.314 4.665 4.350 0.002 0.000 0.296 199 T C 0.695 175.380 174.700 -0.025 0.000 0.922 199 T CA -0.588 61.492 62.100 -0.033 0.000 1.079 199 T CB -0.141 68.704 68.868 -0.037 0.000 0.892 199 T HN 0.364 nan 8.240 nan 0.000 0.514 200 I N 4.930 125.484 120.570 -0.027 0.000 2.460 200 I HA 0.035 4.207 4.170 0.002 0.000 0.297 200 I C 1.807 177.919 176.117 -0.008 0.000 1.139 200 I CA 0.213 61.504 61.300 -0.014 0.000 1.340 200 I CB -0.741 37.251 38.000 -0.013 0.000 1.444 200 I HN 0.684 nan 8.210 nan 0.000 0.557 201 T N 5.377 119.931 114.554 -0.000 0.000 2.737 201 T HA -0.220 4.132 4.350 0.002 0.000 0.269 201 T C 1.908 176.623 174.700 0.026 0.000 1.040 201 T CA 1.266 63.371 62.100 0.009 0.000 1.142 201 T CB -0.091 68.784 68.868 0.011 0.000 0.861 201 T HN 0.526 nan 8.240 nan 0.000 0.456 202 L N 1.936 123.178 121.223 0.030 0.000 2.042 202 L HA -0.120 4.222 4.340 0.002 0.000 0.210 202 L C 1.896 178.805 176.870 0.064 0.000 1.076 202 L CA 1.794 56.663 54.840 0.048 0.000 0.749 202 L CB -0.777 41.304 42.059 0.038 0.000 0.893 202 L HN 0.104 nan 8.230 nan 0.000 0.432 203 N N -0.690 118.037 118.700 0.045 0.000 2.106 203 N HA -0.125 4.616 4.740 0.002 0.000 0.188 203 N C 1.901 177.462 175.510 0.085 0.000 1.029 203 N CA 1.677 54.760 53.050 0.054 0.000 0.848 203 N CB -0.688 37.804 38.487 0.009 0.000 1.007 203 N HN 0.266 nan 8.380 nan 0.000 0.423 204 V N 1.654 121.597 119.914 0.048 0.000 2.332 204 V HA -0.200 3.921 4.120 0.002 0.000 0.248 204 V C 2.332 178.512 176.094 0.143 0.000 1.055 204 V CA 1.318 63.666 62.300 0.079 0.000 1.038 204 V CB -0.626 31.207 31.823 0.017 0.000 0.651 204 V HN 0.244 nan 8.190 nan 0.000 0.450 205 L N -0.033 121.244 121.223 0.090 0.000 2.046 205 L HA -0.159 4.183 4.340 0.002 0.000 0.208 205 L C 2.726 179.698 176.870 0.170 0.000 1.077 205 L CA 1.529 56.411 54.840 0.071 0.000 0.747 205 L CB -0.790 41.323 42.059 0.090 0.000 0.896 205 L HN 0.363 nan 8.230 nan 0.000 0.432 206 A N -0.701 122.252 122.820 0.222 0.000 1.902 206 A HA -0.277 4.044 4.320 0.002 0.000 0.217 206 A C 2.003 179.753 177.584 0.277 0.000 1.181 206 A CA 1.615 53.811 52.037 0.264 0.000 0.623 206 A CB -1.016 18.092 19.000 0.181 0.000 0.818 206 A HN 0.622 nan 8.150 nan 0.000 0.443 207 W N 0.737 122.059 121.300 0.037 0.000 2.355 207 W HA -0.127 4.534 4.660 0.002 0.000 0.309 207 W C 1.791 178.300 176.519 -0.017 0.000 1.206 207 W CA 1.787 59.136 57.345 0.007 0.000 1.284 207 W CB -0.409 29.033 29.460 -0.031 0.000 1.145 207 W HN 0.253 nan 8.180 nan 0.000 0.502 208 L N -0.681 120.510 121.223 -0.052 0.000 2.042 208 L HA -0.292 4.049 4.340 0.002 0.000 0.210 208 L C 2.360 179.138 176.870 -0.154 0.000 1.076 208 L CA 1.439 56.071 54.840 -0.346 0.000 0.749 208 L CB -1.268 40.545 42.059 -0.409 0.000 0.893 208 L HN -0.011 nan 8.230 nan 0.000 0.432 209 Y N 0.055 120.348 120.300 -0.012 0.000 2.224 209 Y HA -0.212 4.340 4.550 0.003 0.000 0.289 209 Y C 2.611 178.494 175.900 -0.028 0.000 1.146 209 Y CA 1.019 59.124 58.100 0.007 0.000 1.182 209 Y CB -0.659 37.813 38.460 0.019 0.000 0.983 209 Y HN 0.125 nan 8.280 nan 0.000 0.524 210 A N -0.345 122.526 122.820 0.085 0.000 1.930 210 A HA -0.057 4.265 4.320 0.002 0.000 0.217 210 A C 2.459 179.994 177.584 -0.082 0.000 1.175 210 A CA 1.529 53.571 52.037 0.007 0.000 0.627 210 A CB -1.129 17.876 19.000 0.009 0.000 0.815 210 A HN 0.373 nan 8.150 nan 0.000 0.443 211 A N -0.440 122.250 122.820 -0.216 0.000 1.902 211 A HA -0.021 4.301 4.320 0.002 0.000 0.217 211 A C 2.224 179.780 177.584 -0.047 0.000 1.181 211 A CA 1.855 53.772 52.037 -0.199 0.000 0.623 211 A CB -0.923 17.894 19.000 -0.305 0.000 0.818 211 A HN 0.379 nan 8.150 nan 0.000 0.443 212 V N 0.550 120.469 119.914 0.008 0.000 2.307 212 V HA -0.225 3.896 4.120 0.002 0.000 0.245 212 V C 2.418 178.506 176.094 -0.011 0.000 1.045 212 V CA 1.623 63.902 62.300 -0.034 0.000 1.024 212 V CB -0.650 31.168 31.823 -0.009 0.000 0.651 212 V HN 0.508 nan 8.190 nan 0.000 0.449 213 I N 0.819 121.405 120.570 0.026 0.000 2.264 213 I HA -0.190 3.981 4.170 0.002 0.000 0.248 213 I C 1.801 177.919 176.117 0.002 0.000 1.111 213 I CA 1.592 62.904 61.300 0.020 0.000 1.382 213 I CB -1.171 36.847 38.000 0.032 0.000 1.060 213 I HN 0.408 nan 8.210 nan 0.000 0.418 214 N N 0.522 119.217 118.700 -0.009 0.000 2.383 214 N HA 0.090 4.831 4.740 0.002 0.000 0.192 214 N C 1.424 176.929 175.510 -0.009 0.000 1.141 214 N CA 0.927 53.973 53.050 -0.008 0.000 0.851 214 N CB 0.827 39.308 38.487 -0.010 0.000 0.976 214 N HN 0.517 nan 8.380 nan 0.000 0.465 215 G N -0.071 108.716 108.800 -0.021 0.000 2.255 215 G HA2 -0.193 3.768 3.960 0.002 0.000 0.196 215 G HA3 -0.193 3.768 3.960 0.002 0.000 0.196 215 G C -0.305 174.571 174.900 -0.040 0.000 0.998 215 G CA -0.483 44.604 45.100 -0.022 0.000 0.656 215 G HN 0.227 nan 8.290 nan 0.000 0.490 216 D N 0.121 120.483 120.400 -0.063 0.000 2.372 216 D HA 0.592 5.233 4.640 0.002 0.000 0.243 216 D C 1.380 177.465 176.300 -0.359 0.000 1.121 216 D CA 0.015 53.942 54.000 -0.121 0.000 0.898 216 D CB 0.828 41.611 40.800 -0.029 0.000 1.202 216 D HN 0.247 nan 8.370 nan 0.000 0.428 217 R N 1.727 121.991 120.500 -0.393 0.000 2.729 217 R HA 0.008 4.349 4.340 0.002 0.000 0.215 217 R C 2.062 178.110 176.300 -0.420 0.000 0.970 217 R CA -0.066 55.767 56.100 -0.445 0.000 1.196 217 R CB -0.303 29.892 30.300 -0.175 0.000 1.670 217 R HN 0.662 nan 8.270 nan 0.000 0.575 218 W N 2.396 123.554 121.300 -0.236 0.000 2.325 218 W HA -0.215 4.445 4.660 0.001 0.000 0.299 218 W C 1.120 177.720 176.519 0.135 0.000 1.215 218 W CA 0.983 58.318 57.345 -0.017 0.000 1.244 218 W CB -1.173 28.332 29.460 0.074 0.000 1.140 218 W HN -0.011 nan 8.180 nan 0.000 0.523 219 F N 0.244 119.795 119.950 -0.665 0.000 2.771 219 F HA 0.220 4.749 4.527 0.002 0.000 0.299 219 F C 1.698 177.410 175.800 -0.147 0.000 1.177 219 F CA 0.508 58.212 58.000 -0.493 0.000 1.450 219 F CB -1.240 37.123 39.000 -1.062 0.000 1.114 219 F HN -0.159 nan 8.300 nan 0.000 0.587 220 L N -0.231 120.807 121.223 -0.308 0.000 2.515 220 L HA 0.239 4.581 4.340 0.002 0.000 0.223 220 L C 0.293 177.085 176.870 -0.129 0.000 1.079 220 L CA 0.046 54.763 54.840 -0.205 0.000 0.857 220 L CB -0.362 41.508 42.059 -0.316 0.000 1.050 220 L HN 0.094 nan 8.230 nan 0.000 0.476 221 N N 0.444 119.092 118.700 -0.087 0.000 2.478 221 N HA 0.258 5.000 4.740 0.002 0.000 0.275 221 N C -0.307 175.084 175.510 -0.197 0.000 1.221 221 N CA -0.851 52.151 53.050 -0.081 0.000 0.979 221 N CB 0.572 39.057 38.487 -0.003 0.000 1.202 221 N HN -0.010 nan 8.380 nan 0.000 0.564 222 R N 0.422 120.804 120.500 -0.197 0.000 2.539 222 R HA 0.141 4.482 4.340 0.002 0.000 0.275 222 R C -0.347 175.866 176.300 -0.146 0.000 1.077 222 R CA -0.030 55.871 56.100 -0.332 0.000 1.097 222 R CB -0.140 30.058 30.300 -0.170 0.000 1.018 222 R HN 0.559 nan 8.270 nan 0.000 0.483 223 F N 0.255 120.268 119.950 0.105 0.000 2.367 223 F HA 0.038 4.566 4.527 0.001 0.000 0.298 223 F C 1.549 177.388 175.800 0.065 0.000 1.094 223 F CA 0.819 58.884 58.000 0.110 0.000 1.409 223 F CB -0.638 38.441 39.000 0.132 0.000 1.064 223 F HN 0.869 nan 8.300 nan 0.000 0.528 224 T N -0.882 113.794 114.554 0.203 0.000 0.541 224 T HA -0.134 4.217 4.350 0.002 0.000 0.774 224 T C -0.233 174.554 174.700 0.145 0.000 0.992 224 T CA 0.750 62.926 62.100 0.127 0.000 4.077 224 T CB -0.974 67.946 68.868 0.087 0.000 2.303 224 T HN 0.670 nan 8.240 nan 0.000 0.398 225 T N -0.083 114.533 114.554 0.103 0.000 2.722 225 T HA 0.598 4.949 4.350 0.002 0.000 0.314 225 T C -0.496 174.253 174.700 0.082 0.000 1.675 225 T CA 0.500 62.664 62.100 0.108 0.000 1.003 225 T CB 1.043 70.008 68.868 0.161 0.000 1.602 225 T HN 1.645 nan 8.240 nan 0.000 0.496 226 T N 0.853 115.460 114.554 0.087 0.000 2.944 226 T HA 0.553 4.904 4.350 0.002 0.000 0.284 226 T C 1.589 176.357 174.700 0.114 0.000 1.010 226 T CA -0.828 61.315 62.100 0.073 0.000 1.025 226 T CB 0.987 69.888 68.868 0.054 0.000 1.079 226 T HN 0.571 nan 8.240 nan 0.000 0.516 227 L N 0.993 122.272 121.223 0.093 0.000 1.989 227 L HA -0.152 4.189 4.340 0.002 0.000 0.211 227 L C 2.738 179.720 176.870 0.187 0.000 1.071 227 L CA 1.696 56.616 54.840 0.134 0.000 0.749 227 L CB -0.575 41.537 42.059 0.088 0.000 0.890 227 L HN 0.774 nan 8.230 nan 0.000 0.431 228 N N -0.299 118.471 118.700 0.117 0.000 2.104 228 N HA -0.250 4.491 4.740 0.002 0.000 0.190 228 N C 1.433 176.997 175.510 0.091 0.000 1.024 228 N CA 1.862 54.968 53.050 0.093 0.000 0.853 228 N CB -0.152 38.368 38.487 0.055 0.000 1.008 228 N HN 0.402 nan 8.380 nan 0.000 0.424 229 D N 0.600 121.058 120.400 0.096 0.000 2.117 229 D HA -0.161 4.480 4.640 0.002 0.000 0.197 229 D C 1.838 178.194 176.300 0.093 0.000 0.987 229 D CA 0.740 54.788 54.000 0.078 0.000 0.829 229 D CB -0.332 40.516 40.800 0.079 0.000 0.961 229 D HN 0.172 nan 8.370 nan 0.000 0.460 230 F N 1.379 121.350 119.950 0.035 0.000 2.095 230 F HA -0.195 4.336 4.527 0.007 0.000 0.298 230 F C 1.988 177.813 175.800 0.042 0.000 1.104 230 F CA 1.614 59.636 58.000 0.037 0.000 1.232 230 F CB -0.527 38.496 39.000 0.038 0.000 0.987 230 F HN -0.053 nan 8.300 nan 0.000 0.475 231 N N 0.910 119.598 118.700 -0.019 0.000 2.223 231 N HA -0.164 4.578 4.740 0.002 0.000 0.185 231 N C 2.107 177.540 175.510 -0.127 0.000 1.016 231 N CA 1.455 54.450 53.050 -0.093 0.000 0.863 231 N CB -0.511 38.030 38.487 0.090 0.000 0.983 231 N HN 0.389 nan 8.380 nan 0.000 0.429 232 L N 0.456 121.632 121.223 -0.078 0.000 2.079 232 L HA -0.146 4.195 4.340 0.002 0.000 0.210 232 L C 2.163 178.972 176.870 -0.101 0.000 1.081 232 L CA 0.934 55.736 54.840 -0.064 0.000 0.752 232 L CB -0.352 41.687 42.059 -0.033 0.000 0.896 232 L HN -0.004 nan 8.230 nan 0.000 0.433 233 V N -0.342 119.481 119.914 -0.151 0.000 2.346 233 V HA -0.163 3.959 4.120 0.002 0.000 0.244 233 V C 2.731 178.736 176.094 -0.148 0.000 1.037 233 V CA 1.456 63.687 62.300 -0.114 0.000 1.029 233 V CB -0.782 30.964 31.823 -0.128 0.000 0.663 233 V HN 0.439 nan 8.190 nan 0.000 0.454 234 A N -0.289 122.269 122.820 -0.437 0.000 1.958 234 A HA -0.307 4.015 4.320 0.002 0.000 0.221 234 A C 2.224 179.780 177.584 -0.046 0.000 1.178 234 A CA 2.569 54.381 52.037 -0.374 0.000 0.642 234 A CB -0.557 18.149 19.000 -0.490 0.000 0.816 234 A HN 0.525 nan 8.150 nan 0.000 0.453 235 M N -1.311 118.253 119.600 -0.061 0.000 2.349 235 M HA -0.062 4.419 4.480 0.002 0.000 0.266 235 M C 1.958 178.219 176.300 -0.064 0.000 1.076 235 M CA 1.172 56.462 55.300 -0.018 0.000 1.126 235 M CB -0.132 32.452 32.600 -0.026 0.000 1.392 235 M HN 0.303 nan 8.290 nan 0.000 0.440 236 K N -0.320 119.987 120.400 -0.155 0.000 2.209 236 K HA -0.141 4.180 4.320 0.002 0.000 0.204 236 K C 0.464 176.754 176.600 -0.517 0.000 1.048 236 K CA 1.189 57.259 56.287 -0.362 0.000 0.940 236 K CB 0.034 32.215 32.500 -0.530 0.000 0.729 236 K HN 0.380 nan 8.250 nan 0.000 0.451 237 Y N 0.501 120.793 120.300 -0.013 0.000 2.658 237 Y HA 0.176 4.728 4.550 0.003 0.000 0.276 237 Y C -0.220 175.778 175.900 0.163 0.000 1.167 237 Y CA -0.744 57.387 58.100 0.053 0.000 1.230 237 Y CB 0.008 38.472 38.460 0.006 0.000 1.144 237 Y HN 0.020 nan 8.280 nan 0.000 0.529 238 N N -0.326 118.478 118.700 0.174 0.000 2.740 238 N HA -0.267 4.475 4.740 0.002 0.000 0.248 238 N C -1.387 174.257 175.510 0.224 0.000 1.062 238 N CA 0.718 53.861 53.050 0.154 0.000 0.704 238 N CB -1.915 36.631 38.487 0.098 0.000 0.968 238 N HN 0.358 nan 8.380 nan 0.000 0.547 239 Y N 0.628 120.959 120.300 0.051 0.000 2.361 239 Y HA 0.251 4.799 4.550 -0.004 0.000 0.332 239 Y C 1.128 177.061 175.900 0.055 0.000 1.101 239 Y CA -1.119 57.014 58.100 0.056 0.000 1.137 239 Y CB 0.861 39.357 38.460 0.059 0.000 1.207 239 Y HN 0.080 nan 8.280 nan 0.000 0.463 240 E N 5.168 125.463 120.200 0.158 0.000 2.529 240 E HA 0.043 4.395 4.350 0.002 0.000 0.259 240 E C -2.380 174.348 176.600 0.214 0.000 0.966 240 E CA -1.313 55.171 56.400 0.139 0.000 0.937 240 E CB 0.457 30.210 29.700 0.089 0.000 0.923 240 E HN 0.308 nan 8.360 nan 0.000 0.468 241 P HA 0.016 nan 4.420 nan 0.000 0.268 241 P C -0.905 176.576 177.300 0.302 0.000 1.205 241 P CA -0.227 62.999 63.100 0.209 0.000 0.771 241 P CB 0.443 32.224 31.700 0.137 0.000 0.858 242 L N 3.687 125.135 121.223 0.376 0.000 2.276 242 L HA 0.361 4.702 4.340 0.002 0.000 0.286 242 L C 0.511 177.533 176.870 0.253 0.000 1.061 242 L CA 0.264 55.362 54.840 0.431 0.000 0.807 242 L CB 0.390 42.676 42.059 0.378 0.000 1.177 242 L HN 0.459 nan 8.230 nan 0.000 0.429 243 T N 0.736 115.353 114.554 0.105 0.000 2.881 243 T HA 0.231 4.583 4.350 0.002 0.000 0.278 243 T C 0.711 175.371 174.700 -0.066 0.000 0.982 243 T CA -0.351 61.678 62.100 -0.117 0.000 0.989 243 T CB 1.196 69.831 68.868 -0.389 0.000 1.058 243 T HN 0.595 nan 8.240 nan 0.000 0.529 244 Q N 0.199 119.966 119.800 -0.055 0.000 2.170 244 Q HA -0.112 4.229 4.340 0.002 0.000 0.203 244 Q C 1.669 177.652 176.000 -0.029 0.000 0.976 244 Q CA 2.061 57.851 55.803 -0.022 0.000 0.858 244 Q CB -0.814 27.913 28.738 -0.019 0.000 0.907 244 Q HN 0.876 nan 8.270 nan 0.000 0.433 245 D N -1.044 119.303 120.400 -0.088 0.000 2.084 245 D HA -0.191 4.451 4.640 0.002 0.000 0.194 245 D C 1.507 177.825 176.300 0.029 0.000 0.990 245 D CA 1.414 55.377 54.000 -0.061 0.000 0.826 245 D CB -0.115 40.613 40.800 -0.120 0.000 0.971 245 D HN 0.412 nan 8.370 nan 0.000 0.453 246 H N -0.220 118.863 119.070 0.022 0.000 2.289 246 H HA -0.099 4.458 4.556 0.002 0.000 0.296 246 H C 2.456 177.788 175.328 0.006 0.000 1.091 246 H CA 1.242 57.302 56.048 0.021 0.000 1.274 246 H CB -0.903 28.879 29.762 0.034 0.000 1.364 246 H HN 0.084 nan 8.280 nan 0.000 0.490 247 V N 1.416 121.405 119.914 0.126 0.000 2.282 247 V HA -0.247 3.874 4.120 0.002 0.000 0.249 247 V C 2.097 178.212 176.094 0.035 0.000 1.057 247 V CA 2.220 64.548 62.300 0.047 0.000 1.032 247 V CB -0.348 31.486 31.823 0.019 0.000 0.645 247 V HN 0.393 nan 8.190 nan 0.000 0.447 248 D N -0.363 120.058 120.400 0.036 0.000 2.178 248 D HA -0.077 4.564 4.640 0.002 0.000 0.202 248 D C 1.990 178.311 176.300 0.036 0.000 0.974 248 D CA 0.872 54.888 54.000 0.026 0.000 0.841 248 D CB -0.067 40.743 40.800 0.017 0.000 0.953 248 D HN 0.288 nan 8.370 nan 0.000 0.478 249 I N 0.643 121.248 120.570 0.057 0.000 2.614 249 I HA -0.124 4.047 4.170 0.002 0.000 0.258 249 I C 2.078 178.227 176.117 0.054 0.000 1.189 249 I CA 0.642 61.980 61.300 0.063 0.000 1.462 249 I CB -0.606 37.454 38.000 0.100 0.000 1.092 249 I HN 0.034 nan 8.210 nan 0.000 0.442 250 L N -0.067 121.182 121.223 0.044 0.000 2.592 250 L HA 0.118 4.460 4.340 0.002 0.000 0.227 250 L C 2.391 179.273 176.870 0.019 0.000 1.127 250 L CA 0.206 55.064 54.840 0.029 0.000 0.884 250 L CB -0.462 41.606 42.059 0.015 0.000 1.065 250 L HN 0.196 nan 8.230 nan 0.000 0.457 251 G N 1.554 110.366 108.800 0.020 0.000 2.505 251 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 251 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 251 G C -0.704 174.204 174.900 0.014 0.000 1.145 251 G CA 0.750 45.858 45.100 0.014 0.000 0.761 251 G HN 0.319 nan 8.290 nan 0.000 0.571 252 P HA -0.069 nan 4.420 nan 0.000 0.215 252 P C 2.043 179.352 177.300 0.014 0.000 1.157 252 P CA 0.774 63.886 63.100 0.020 0.000 0.868 252 P CB -0.140 31.579 31.700 0.031 0.000 0.788 253 L N -1.322 119.910 121.223 0.014 0.000 2.141 253 L HA -0.117 4.224 4.340 0.002 0.000 0.209 253 L C 2.571 179.442 176.870 0.001 0.000 1.094 253 L CA 1.432 56.276 54.840 0.007 0.000 0.763 253 L CB -0.931 41.133 42.059 0.008 0.000 0.908 253 L HN 0.059 nan 8.230 nan 0.000 0.437 254 S N -0.258 115.443 115.700 0.001 0.000 2.387 254 S HA -0.103 4.369 4.470 0.002 0.000 0.226 254 S C 2.101 176.700 174.600 -0.002 0.000 1.026 254 S CA 1.107 59.305 58.200 -0.003 0.000 0.972 254 S CB 0.022 63.220 63.200 -0.004 0.000 0.814 254 S HN 0.427 nan 8.310 nan 0.000 0.477 255 A N 0.810 123.630 122.820 0.001 0.000 1.929 255 A HA -0.057 4.264 4.320 0.002 0.000 0.216 255 A C 2.110 179.693 177.584 -0.001 0.000 1.176 255 A CA 1.516 53.554 52.037 0.001 0.000 0.628 255 A CB -0.762 18.240 19.000 0.003 0.000 0.816 255 A HN 0.717 nan 8.150 nan 0.000 0.444 256 Q N -0.102 119.698 119.800 -0.001 0.000 2.172 256 Q HA -0.139 4.203 4.340 0.002 0.000 0.200 256 Q C 1.856 177.852 176.000 -0.006 0.000 0.964 256 Q CA 2.021 57.822 55.803 -0.003 0.000 0.855 256 Q CB -0.145 28.590 28.738 -0.004 0.000 0.918 256 Q HN 0.728 nan 8.270 nan 0.000 0.444 257 T N -5.149 109.401 114.554 -0.007 0.000 3.015 257 T HA 0.310 4.662 4.350 0.002 0.000 0.250 257 T C 1.326 176.021 174.700 -0.008 0.000 1.057 257 T CA 0.618 62.713 62.100 -0.008 0.000 1.066 257 T CB 0.595 69.457 68.868 -0.009 0.000 0.959 257 T HN 0.458 nan 8.240 nan 0.000 0.488 258 G N 1.639 110.435 108.800 -0.007 0.000 2.157 258 G HA2 -0.152 3.809 3.960 0.002 0.000 0.248 258 G HA3 -0.152 3.809 3.960 0.002 0.000 0.248 258 G C -0.055 174.840 174.900 -0.008 0.000 0.979 258 G CA 0.010 45.106 45.100 -0.007 0.000 0.650 258 G HN 0.562 nan 8.290 nan 0.000 0.529 259 I N 1.727 122.291 120.570 -0.009 0.000 2.306 259 I HA 0.600 4.771 4.170 0.002 0.000 0.288 259 I C 1.133 177.242 176.117 -0.012 0.000 1.036 259 I CA -0.955 60.338 61.300 -0.011 0.000 1.221 259 I CB 0.334 38.326 38.000 -0.013 0.000 1.385 259 I HN 0.376 nan 8.210 nan 0.000 0.472 260 A N 5.877 128.690 122.820 -0.011 0.000 2.587 260 A HA 0.166 4.488 4.320 0.002 0.000 0.233 260 A C 1.492 179.063 177.584 -0.023 0.000 1.049 260 A CA -0.049 51.981 52.037 -0.012 0.000 0.754 260 A CB 0.379 19.374 19.000 -0.008 0.000 0.977 260 A HN 0.609 nan 8.150 nan 0.000 0.509 261 V N 3.038 122.936 119.914 -0.028 0.000 2.287 261 V HA -0.280 3.841 4.120 0.002 0.000 0.248 261 V C 2.427 178.475 176.094 -0.077 0.000 1.053 261 V CA 2.393 64.664 62.300 -0.048 0.000 1.027 261 V CB -0.957 30.841 31.823 -0.043 0.000 0.646 261 V HN 0.821 nan 8.190 nan 0.000 0.447 262 L N -0.336 120.851 121.223 -0.059 0.000 2.191 262 L HA -0.177 4.164 4.340 0.002 0.000 0.212 262 L C 2.287 179.133 176.870 -0.040 0.000 1.103 262 L CA 1.294 56.096 54.840 -0.062 0.000 0.769 262 L CB -0.597 41.449 42.059 -0.023 0.000 0.908 262 L HN 0.373 nan 8.230 nan 0.000 0.438 263 D N -0.462 119.923 120.400 -0.025 0.000 2.149 263 D HA -0.178 4.464 4.640 0.002 0.000 0.201 263 D C 2.091 178.379 176.300 -0.021 0.000 0.972 263 D CA 1.077 55.071 54.000 -0.010 0.000 0.835 263 D CB 0.153 40.948 40.800 -0.007 0.000 0.966 263 D HN 0.204 nan 8.370 nan 0.000 0.476 264 M N 0.130 119.705 119.600 -0.043 0.000 2.254 264 M HA -0.074 4.408 4.480 0.002 0.000 0.265 264 M C 1.998 178.257 176.300 -0.069 0.000 1.066 264 M CA 1.034 56.307 55.300 -0.046 0.000 1.123 264 M CB -0.356 32.213 32.600 -0.051 0.000 1.388 264 M HN -0.027 nan 8.290 nan 0.000 0.425 265 C N -0.202 119.014 119.300 -0.141 0.000 2.440 265 C HA 0.017 4.479 4.460 0.002 0.000 0.278 265 C C 2.850 177.867 174.990 0.045 0.000 1.295 265 C CA 0.901 59.765 59.018 -0.257 0.000 1.738 265 C CB -1.689 25.744 27.740 -0.512 0.000 1.987 265 C HN 0.695 nan 8.230 nan 0.000 0.492 266 A N 0.426 123.281 122.820 0.057 0.000 1.930 266 A HA 0.122 4.443 4.320 0.002 0.000 0.217 266 A C 2.333 179.967 177.584 0.084 0.000 1.175 266 A CA 1.876 53.982 52.037 0.114 0.000 0.627 266 A CB -0.722 18.334 19.000 0.093 0.000 0.815 266 A HN 0.548 nan 8.150 nan 0.000 0.443 267 A N -0.295 122.549 122.820 0.040 0.000 1.873 267 A HA -0.037 4.284 4.320 0.002 0.000 0.215 267 A C 2.202 179.808 177.584 0.036 0.000 1.186 267 A CA 1.424 53.474 52.037 0.020 0.000 0.616 267 A CB -0.629 18.372 19.000 0.002 0.000 0.823 267 A HN 0.488 nan 8.150 nan 0.000 0.442 268 L N -0.519 120.744 121.223 0.065 0.000 2.017 268 L HA -0.210 4.131 4.340 0.002 0.000 0.208 268 L C 2.673 179.580 176.870 0.063 0.000 1.073 268 L CA 2.131 57.022 54.840 0.084 0.000 0.745 268 L CB -0.362 41.804 42.059 0.179 0.000 0.894 268 L HN 0.489 nan 8.230 nan 0.000 0.432 269 K N -0.286 120.212 120.400 0.164 0.000 2.074 269 K HA -0.260 4.062 4.320 0.002 0.000 0.209 269 K C 1.926 178.528 176.600 0.004 0.000 1.048 269 K CA 1.645 57.981 56.287 0.082 0.000 0.926 269 K CB -0.013 32.595 32.500 0.180 0.000 0.713 269 K HN 0.304 nan 8.250 nan 0.000 0.444 270 E N 0.825 121.045 120.200 0.032 0.000 2.051 270 E HA -0.158 4.193 4.350 0.002 0.000 0.192 270 E C 2.190 178.768 176.600 -0.037 0.000 0.991 270 E CA 0.962 57.370 56.400 0.014 0.000 0.799 270 E CB -0.254 29.456 29.700 0.016 0.000 0.748 270 E HN 0.352 nan 8.360 nan 0.000 0.449 271 L N 0.447 121.640 121.223 -0.050 0.000 2.083 271 L HA -0.184 4.157 4.340 0.002 0.000 0.209 271 L C 2.614 179.389 176.870 -0.160 0.000 1.083 271 L CA 0.786 55.581 54.840 -0.074 0.000 0.752 271 L CB -0.398 41.633 42.059 -0.047 0.000 0.899 271 L HN 0.116 nan 8.230 nan 0.000 0.433 272 L N -0.944 120.122 121.223 -0.261 0.000 2.093 272 L HA -0.210 4.131 4.340 0.002 0.000 0.208 272 L C 2.621 179.131 176.870 -0.599 0.000 1.085 272 L CA 1.315 55.817 54.840 -0.562 0.000 0.755 272 L CB -0.330 41.278 42.059 -0.752 0.000 0.904 272 L HN 0.359 nan 8.230 nan 0.000 0.435 273 Q N -0.615 119.020 119.800 -0.275 0.000 2.123 273 Q HA -0.042 4.299 4.340 0.002 0.000 0.196 273 Q C 1.424 177.406 176.000 -0.030 0.000 0.958 273 Q CA 0.936 56.691 55.803 -0.078 0.000 0.841 273 Q CB 0.145 28.904 28.738 0.035 0.000 0.915 273 Q HN 0.454 nan 8.270 nan 0.000 0.455 274 N N -0.410 118.269 118.700 -0.036 0.000 2.254 274 N HA 0.139 4.880 4.740 0.002 0.000 0.190 274 N C 0.394 175.891 175.510 -0.021 0.000 1.107 274 N CA 0.924 53.969 53.050 -0.009 0.000 0.869 274 N CB 1.256 39.748 38.487 0.009 0.000 0.983 274 N HN 0.237 nan 8.380 nan 0.000 0.487 275 G N 1.148 109.917 108.800 -0.052 0.000 2.828 275 G HA2 -0.271 3.691 3.960 0.002 0.000 0.463 275 G HA3 -0.271 3.691 3.960 0.002 0.000 0.463 275 G C 0.481 175.367 174.900 -0.024 0.000 1.394 275 G CA -0.043 45.033 45.100 -0.040 0.000 0.862 275 G HN 0.145 nan 8.290 nan 0.000 0.540 276 M N 0.178 119.769 119.600 -0.014 0.000 2.509 276 M HA 0.164 4.645 4.480 0.002 0.000 0.250 276 M C 1.088 177.387 176.300 -0.002 0.000 1.132 276 M CA 0.727 56.023 55.300 -0.006 0.000 1.080 276 M CB -0.117 32.483 32.600 -0.000 0.000 1.408 276 M HN 0.702 nan 8.290 nan 0.000 0.484 277 N N 1.421 120.121 118.700 0.000 0.000 2.714 277 N HA -0.188 4.553 4.740 0.002 0.000 0.253 277 N C 0.646 176.159 175.510 0.004 0.000 1.024 277 N CA 0.556 53.608 53.050 0.003 0.000 0.726 277 N CB -1.567 36.922 38.487 0.003 0.000 0.908 277 N HN 0.670 nan 8.380 nan 0.000 0.542 278 G N -1.474 107.329 108.800 0.006 0.000 2.304 278 G HA2 -0.418 3.543 3.960 0.002 0.000 0.252 278 G HA3 -0.418 3.543 3.960 0.002 0.000 0.252 278 G C 0.376 175.280 174.900 0.006 0.000 1.014 278 G CA 0.575 45.678 45.100 0.006 0.000 0.619 278 G HN 0.565 nan 8.290 nan 0.000 0.525 279 R N 1.386 121.889 120.500 0.004 0.000 2.641 279 R HA 0.537 4.878 4.340 0.002 0.000 0.269 279 R C 0.966 177.270 176.300 0.007 0.000 1.074 279 R CA 0.743 56.846 56.100 0.004 0.000 1.133 279 R CB 0.552 30.853 30.300 0.001 0.000 1.029 279 R HN 0.455 nan 8.270 nan 0.000 0.488 280 T N -1.417 113.141 114.554 0.008 0.000 2.927 280 T HA 0.655 5.006 4.350 0.002 0.000 0.286 280 T C 0.035 174.743 174.700 0.013 0.000 1.040 280 T CA -0.863 61.245 62.100 0.012 0.000 1.010 280 T CB 1.157 70.032 68.868 0.013 0.000 1.177 280 T HN 0.341 nan 8.240 nan 0.000 0.546 281 I N 1.581 122.162 120.570 0.019 0.000 2.468 281 I HA 0.306 4.478 4.170 0.002 0.000 0.285 281 I C -0.052 176.080 176.117 0.024 0.000 1.039 281 I CA -0.980 60.333 61.300 0.021 0.000 1.074 281 I CB 1.572 39.589 38.000 0.029 0.000 1.228 281 I HN 0.747 nan 8.210 nan 0.000 0.436 282 L N 6.611 127.843 121.223 0.014 0.000 3.678 282 L HA -0.299 4.042 4.340 0.002 0.000 0.425 282 L C 1.240 178.119 176.870 0.016 0.000 1.240 282 L CA 0.839 55.684 54.840 0.009 0.000 0.876 282 L CB -1.489 40.577 42.059 0.011 0.000 1.766 282 L HN 1.158 nan 8.230 nan 0.000 0.917 283 G N -1.124 107.684 108.800 0.014 0.000 2.212 283 G HA2 -0.356 3.605 3.960 0.002 0.000 0.266 283 G HA3 -0.356 3.605 3.960 0.002 0.000 0.266 283 G C 0.293 175.206 174.900 0.022 0.000 0.978 283 G CA 0.665 45.774 45.100 0.015 0.000 0.632 283 G HN 0.699 nan 8.290 nan 0.000 0.537 284 S N -0.144 115.575 115.700 0.031 0.000 2.541 284 S HA 0.599 5.071 4.470 0.002 0.000 0.283 284 S C 1.590 176.207 174.600 0.028 0.000 1.196 284 S CA 0.875 59.096 58.200 0.035 0.000 1.062 284 S CB 1.329 64.561 63.200 0.053 0.000 1.009 284 S HN 1.034 nan 8.310 nan 0.000 0.502 285 T N 2.308 116.877 114.554 0.025 0.000 3.107 285 T HA 0.381 4.733 4.350 0.002 0.000 0.249 285 T C 0.466 175.180 174.700 0.023 0.000 1.096 285 T CA 0.133 62.245 62.100 0.020 0.000 1.012 285 T CB -0.389 68.489 68.868 0.017 0.000 0.977 285 T HN 0.504 nan 8.240 nan 0.000 0.527 286 I N 0.821 121.408 120.570 0.029 0.000 2.785 286 I HA 0.411 4.582 4.170 0.002 0.000 0.302 286 I C -0.704 175.439 176.117 0.043 0.000 1.069 286 I CA -1.660 59.659 61.300 0.032 0.000 1.045 286 I CB 2.881 40.895 38.000 0.023 0.000 1.236 286 I HN 0.017 nan 8.210 nan 0.000 0.429 287 L N 5.115 126.371 121.223 0.055 0.000 2.342 287 L HA 0.212 4.554 4.340 0.002 0.000 0.285 287 L C 0.195 177.098 176.870 0.054 0.000 1.095 287 L CA -0.294 54.592 54.840 0.077 0.000 0.843 287 L CB -0.080 42.056 42.059 0.129 0.000 1.201 287 L HN 0.450 nan 8.230 nan 0.000 0.445 288 E N 3.501 123.735 120.200 0.057 0.000 2.360 288 E HA -0.004 4.347 4.350 0.002 0.000 0.269 288 E C 0.166 176.751 176.600 -0.025 0.000 1.022 288 E CA 0.148 56.549 56.400 0.003 0.000 0.887 288 E CB 1.271 31.022 29.700 0.085 0.000 0.990 288 E HN 0.570 nan 8.360 nan 0.000 0.426 289 D N 1.931 122.253 120.400 -0.130 0.000 2.527 289 D HA -0.019 4.623 4.640 0.002 0.000 0.224 289 D C 0.157 176.334 176.300 -0.205 0.000 1.217 289 D CA -0.060 53.863 54.000 -0.127 0.000 0.819 289 D CB 0.349 41.057 40.800 -0.154 0.000 1.061 289 D HN 0.174 nan 8.370 nan 0.000 0.515 290 E N 0.149 120.105 120.200 -0.407 0.000 2.489 290 E HA 0.125 4.476 4.350 0.002 0.000 0.193 290 E C -0.165 176.135 176.600 -0.500 0.000 1.057 290 E CA 0.093 56.194 56.400 -0.497 0.000 0.866 290 E CB 0.106 29.431 29.700 -0.626 0.000 0.916 290 E HN 0.406 nan 8.360 nan 0.000 0.500 291 F N 1.007 120.950 119.950 -0.011 0.000 2.458 291 F HA 0.232 4.763 4.527 0.006 0.000 0.336 291 F C 1.144 176.942 175.800 -0.003 0.000 1.114 291 F CA -1.132 56.861 58.000 -0.011 0.000 0.987 291 F CB 1.335 40.324 39.000 -0.019 0.000 1.130 291 F HN -0.300 nan 8.300 nan 0.000 0.458 292 T N -0.367 114.302 114.554 0.192 0.000 2.862 292 T HA 0.351 4.703 4.350 0.002 0.000 0.276 292 T C -2.102 172.675 174.700 0.127 0.000 0.974 292 T CA -2.024 60.155 62.100 0.132 0.000 0.966 292 T CB 1.763 70.716 68.868 0.143 0.000 1.072 292 T HN 0.220 nan 8.240 nan 0.000 0.538 293 P HA -0.065 nan 4.420 nan 0.000 0.214 293 P C 1.308 178.689 177.300 0.135 0.000 1.163 293 P CA 0.756 63.918 63.100 0.103 0.000 0.889 293 P CB -0.195 31.565 31.700 0.099 0.000 0.790 294 F N 0.829 120.795 119.950 0.026 0.000 2.192 294 F HA -0.220 4.307 4.527 0.001 0.000 0.301 294 F C 1.630 177.442 175.800 0.020 0.000 1.079 294 F CA 1.582 59.595 58.000 0.021 0.000 1.303 294 F CB -0.854 38.160 39.000 0.023 0.000 1.024 294 F HN -0.117 nan 8.300 nan 0.000 0.494 295 D N 0.010 120.341 120.400 -0.115 0.000 2.084 295 D HA -0.141 4.500 4.640 0.002 0.000 0.196 295 D C 2.523 178.703 176.300 -0.200 0.000 0.985 295 D CA 1.907 55.785 54.000 -0.203 0.000 0.826 295 D CB -0.467 40.343 40.800 0.017 0.000 0.978 295 D HN 0.259 nan 8.370 nan 0.000 0.456 296 V N 1.223 121.075 119.914 -0.104 0.000 2.358 296 V HA -0.184 3.938 4.120 0.002 0.000 0.246 296 V C 2.698 178.730 176.094 -0.102 0.000 1.047 296 V CA 0.931 63.166 62.300 -0.109 0.000 1.035 296 V CB -0.496 31.298 31.823 -0.047 0.000 0.658 296 V HN 0.035 nan 8.190 nan 0.000 0.452 297 V N -0.279 119.592 119.914 -0.072 0.000 2.688 297 V HA -0.186 3.935 4.120 0.002 0.000 0.256 297 V C 1.683 177.726 176.094 -0.085 0.000 1.084 297 V CA 1.172 63.444 62.300 -0.047 0.000 1.103 297 V CB -0.963 30.871 31.823 0.019 0.000 0.688 297 V HN 0.489 nan 8.190 nan 0.000 0.480 298 R N 0.000 120.399 120.500 -0.168 0.000 2.786 298 R HA 0.000 4.341 4.340 0.002 0.000 0.208 298 R CA 0.000 55.994 56.100 -0.176 0.000 0.921 298 R CB 0.000 30.139 30.300 -0.269 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535