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 1cqk_1_B DATA FIRST_RESID 204 DATA SEQUENCE PAAPQVYTIP PPLEQMAKDL VSLTcMITDF FPEDITVEWQ WNGQPAENYK DATA SEQUENCE NTQPIMDTDG SYFVYSKLNV QKSNWEAGNT FTcSVLHEGL HNHHTEKSLS DATA SEQUENCE H 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 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P C 0.000 177.440 177.300 0.233 0.000 1.155 204 P CA 0.000 63.258 63.100 0.264 0.000 0.800 204 P CB 0.000 31.822 31.700 0.203 0.000 0.726 205 A N 0.746 123.749 122.820 0.305 0.000 2.287 205 A HA 0.765 5.081 4.320 -0.006 0.000 0.317 205 A C 0.223 177.921 177.584 0.190 0.000 1.220 205 A CA -0.094 52.069 52.037 0.209 0.000 0.835 205 A CB 0.665 19.779 19.000 0.188 0.000 1.180 205 A HN 0.795 nan 8.150 nan 0.000 0.500 206 A N 4.956 127.843 122.820 0.112 0.000 2.462 206 A HA 0.588 4.905 4.320 -0.006 0.000 0.243 206 A C -2.053 175.512 177.584 -0.032 0.000 1.076 206 A CA -1.019 51.035 52.037 0.029 0.000 0.773 206 A CB -0.351 18.670 19.000 0.035 0.000 1.010 206 A HN 0.649 nan 8.150 nan 0.000 0.493 207 P HA 0.147 nan 4.420 nan 0.000 0.274 207 P C -1.069 176.163 177.300 -0.113 0.000 1.237 207 P CA -0.171 62.881 63.100 -0.080 0.000 0.793 207 P CB 0.638 32.160 31.700 -0.298 0.000 0.977 208 Q N 0.866 120.607 119.800 -0.100 0.000 2.303 208 Q HA 0.389 4.726 4.340 -0.006 0.000 0.257 208 Q C -0.546 175.179 176.000 -0.459 0.000 0.941 208 Q CA -0.698 54.932 55.803 -0.290 0.000 0.931 208 Q CB 1.580 30.200 28.738 -0.197 0.000 1.215 208 Q HN 0.207 nan 8.270 nan 0.000 0.437 209 V N 4.515 124.084 119.914 -0.575 0.000 2.384 209 V HA 0.387 4.503 4.120 -0.006 0.000 0.287 209 V C -1.040 174.706 176.094 -0.581 0.000 1.020 209 V CA -0.647 61.373 62.300 -0.466 0.000 0.850 209 V CB 0.425 32.061 31.823 -0.312 0.000 0.987 209 V HN 0.561 nan 8.190 nan 0.000 0.436 210 Y N 1.699 121.973 120.300 -0.043 0.000 2.409 210 Y HA 0.592 5.141 4.550 -0.002 0.000 0.343 210 Y C 0.488 176.397 175.900 0.015 0.000 0.973 210 Y CA -0.756 57.339 58.100 -0.009 0.000 1.064 210 Y CB 2.289 40.750 38.460 0.002 0.000 1.207 210 Y HN 0.453 nan 8.280 nan 0.000 0.452 211 T N 4.680 119.355 114.554 0.201 0.000 2.794 211 T HA 0.702 5.049 4.350 -0.006 0.000 0.280 211 T C -0.739 174.081 174.700 0.201 0.000 0.987 211 T CA -0.436 61.778 62.100 0.190 0.000 0.993 211 T CB 0.170 69.139 68.868 0.169 0.000 0.939 211 T HN 0.429 nan 8.240 nan 0.000 0.449 212 I N 7.284 127.973 120.570 0.197 0.000 2.466 212 I HA 0.388 4.555 4.170 -0.006 0.000 0.289 212 I C -2.040 174.106 176.117 0.049 0.000 1.026 212 I CA -2.391 58.986 61.300 0.129 0.000 1.078 212 I CB 2.508 40.579 38.000 0.119 0.000 1.249 212 I HN 0.426 nan 8.210 nan 0.000 0.429 213 P HA 0.285 nan 4.420 nan 0.000 0.274 213 P C -2.694 174.479 177.300 -0.213 0.000 1.256 213 P CA -1.626 61.388 63.100 -0.145 0.000 0.795 213 P CB -0.369 31.389 31.700 0.095 0.000 1.038 214 P HA 0.215 nan 4.420 nan 0.000 0.268 214 P C -2.261 174.965 177.300 -0.123 0.000 1.205 214 P CA -0.657 62.267 63.100 -0.293 0.000 0.771 214 P CB -1.250 30.193 31.700 -0.429 0.000 0.858 215 P HA 0.042 nan 4.420 nan 0.000 0.269 215 P C 1.071 178.358 177.300 -0.022 0.000 1.209 215 P CA -0.247 62.829 63.100 -0.041 0.000 0.776 215 P CB 0.403 32.078 31.700 -0.043 0.000 0.876 216 L N 2.524 123.750 121.223 0.005 0.000 2.081 216 L HA -0.201 4.136 4.340 -0.006 0.000 0.212 216 L C 1.493 178.370 176.870 0.011 0.000 1.080 216 L CA 2.254 57.107 54.840 0.022 0.000 0.754 216 L CB -0.983 41.093 42.059 0.028 0.000 0.893 216 L HN 0.502 nan 8.230 nan 0.000 0.433 217 E N -1.199 118.999 120.200 -0.003 0.000 2.418 217 E HA -0.214 4.133 4.350 -0.006 0.000 0.197 217 E C 1.848 178.439 176.600 -0.016 0.000 1.026 217 E CA 0.347 56.743 56.400 -0.007 0.000 0.862 217 E CB -0.032 29.660 29.700 -0.012 0.000 0.799 217 E HN 0.519 nan 8.360 nan 0.000 0.518 218 Q N -0.091 119.693 119.800 -0.027 0.000 2.392 218 Q HA 0.046 4.383 4.340 -0.006 0.000 0.203 218 Q C 1.145 177.125 176.000 -0.033 0.000 0.917 218 Q CA 0.047 55.824 55.803 -0.043 0.000 0.939 218 Q CB 0.346 29.040 28.738 -0.074 0.000 1.063 218 Q HN 0.200 nan 8.270 nan 0.000 0.516 219 M N -0.590 119.006 119.600 -0.007 0.000 2.686 219 M HA 0.048 4.525 4.480 -0.006 0.000 0.246 219 M C 1.436 177.747 176.300 0.019 0.000 1.096 219 M CA 0.457 55.769 55.300 0.020 0.000 1.076 219 M CB -0.367 32.268 32.600 0.059 0.000 1.504 219 M HN 0.238 nan 8.290 nan 0.000 0.524 220 A N -0.337 122.487 122.820 0.005 0.000 2.220 220 A HA 0.071 4.388 4.320 -0.006 0.000 0.211 220 A C 1.050 178.633 177.584 -0.003 0.000 1.176 220 A CA 0.221 52.261 52.037 0.005 0.000 0.834 220 A CB 0.216 19.218 19.000 0.003 0.000 0.868 220 A HN 0.178 nan 8.150 nan 0.000 0.488 221 K N 0.656 121.049 120.400 -0.012 0.000 2.090 221 K HA 0.256 4.572 4.320 -0.006 0.000 0.250 221 K C -0.596 175.994 176.600 -0.017 0.000 1.004 221 K CA -0.522 55.754 56.287 -0.019 0.000 0.919 221 K CB 0.590 33.071 32.500 -0.032 0.000 1.045 221 K HN -0.011 nan 8.250 nan 0.000 0.471 222 D N 0.020 120.409 120.400 -0.019 0.000 2.277 222 D HA -0.008 4.628 4.640 -0.006 0.000 0.208 222 D C 0.169 176.454 176.300 -0.025 0.000 0.962 222 D CA 0.699 54.690 54.000 -0.015 0.000 0.865 222 D CB 0.285 41.076 40.800 -0.014 0.000 0.939 222 D HN 0.027 nan 8.370 nan 0.000 0.510 223 L N 1.384 122.582 121.223 -0.041 0.000 2.341 223 L HA 0.347 4.684 4.340 -0.006 0.000 0.278 223 L C -0.053 176.762 176.870 -0.092 0.000 1.005 223 L CA -1.013 53.789 54.840 -0.063 0.000 0.818 223 L CB 1.685 43.705 42.059 -0.064 0.000 1.259 223 L HN -0.219 nan 8.230 nan 0.000 0.418 224 V N 0.516 120.349 119.914 -0.135 0.000 3.103 224 V HA 0.835 4.952 4.120 -0.006 0.000 0.318 224 V C -0.031 175.905 176.094 -0.263 0.000 1.114 224 V CA -0.669 61.509 62.300 -0.204 0.000 1.020 224 V CB 2.004 33.661 31.823 -0.277 0.000 1.085 224 V HN 0.757 nan 8.190 nan 0.000 0.446 225 S N 2.169 117.696 115.700 -0.289 0.000 2.519 225 S HA 0.734 5.200 4.470 -0.006 0.000 0.309 225 S C -0.638 173.745 174.600 -0.361 0.000 1.100 225 S CA -0.538 57.488 58.200 -0.291 0.000 1.059 225 S CB 1.132 64.223 63.200 -0.181 0.000 1.008 225 S HN 0.678 nan 8.310 nan 0.000 0.478 226 L N 2.716 123.676 121.223 -0.438 0.000 2.309 226 L HA 0.574 4.910 4.340 -0.006 0.000 0.282 226 L C -0.002 176.799 176.870 -0.115 0.000 1.036 226 L CA -0.489 54.111 54.840 -0.400 0.000 0.806 226 L CB 1.596 43.271 42.059 -0.639 0.000 1.220 226 L HN 0.502 nan 8.230 nan 0.000 0.429 227 T N 1.016 115.632 114.554 0.104 0.000 2.829 227 T HA 0.275 4.622 4.350 -0.006 0.000 0.280 227 T C -0.849 174.110 174.700 0.431 0.000 0.999 227 T CA -0.355 61.921 62.100 0.293 0.000 0.983 227 T CB 1.670 70.670 68.868 0.221 0.000 0.968 227 T HN 0.596 nan 8.240 nan 0.000 0.446 228 c N 5.815 124.695 118.600 0.467 0.000 2.301 228 c HA 0.704 5.271 4.570 -0.006 0.000 0.323 228 c C 0.048 174.234 174.090 0.160 0.000 1.265 228 c CA -0.853 55.606 56.329 0.217 0.000 1.503 228 c CB -0.766 41.694 42.510 -0.084 0.000 2.195 228 c HN 1.004 nan 8.230 nan 0.000 0.477 229 M N 7.548 127.213 119.600 0.108 0.000 2.088 229 M HA 0.598 5.074 4.480 -0.006 0.000 0.346 229 M C -1.415 174.865 176.300 -0.033 0.000 1.111 229 M CA -0.133 55.132 55.300 -0.058 0.000 1.017 229 M CB 0.415 33.056 32.600 0.069 0.000 1.568 229 M HN 0.635 nan 8.290 nan 0.000 0.445 230 I N 5.386 125.908 120.570 -0.079 0.000 2.410 230 I HA 0.439 4.606 4.170 -0.006 0.000 0.286 230 I C -0.098 176.144 176.117 0.208 0.000 1.009 230 I CA -0.367 60.949 61.300 0.026 0.000 1.111 230 I CB 1.913 39.910 38.000 -0.005 0.000 1.262 230 I HN 0.705 nan 8.210 nan 0.000 0.443 231 T N -0.213 114.459 114.554 0.197 0.000 2.864 231 T HA 0.394 4.741 4.350 -0.006 0.000 0.289 231 T C -0.203 174.612 174.700 0.191 0.000 1.082 231 T CA -0.692 61.532 62.100 0.207 0.000 1.009 231 T CB 1.837 70.771 68.868 0.110 0.000 1.234 231 T HN 0.631 nan 8.240 nan 0.000 0.526 232 D N 0.244 120.693 120.400 0.082 0.000 2.772 232 D HA -0.138 4.499 4.640 -0.006 0.000 0.233 232 D C -0.259 176.108 176.300 0.112 0.000 1.143 232 D CA 1.012 55.047 54.000 0.057 0.000 0.700 232 D CB -1.606 39.236 40.800 0.070 0.000 1.076 232 D HN 0.622 nan 8.370 nan 0.000 0.430 233 F N -0.956 119.034 119.950 0.067 0.000 2.541 233 F HA 0.824 5.347 4.527 -0.007 0.000 0.331 233 F C -0.650 175.317 175.800 0.278 0.000 1.057 233 F CA -1.521 56.486 58.000 0.011 0.000 0.975 233 F CB 1.324 40.119 39.000 -0.342 0.000 1.246 233 F HN -0.150 nan 8.300 nan 0.000 0.484 234 F N 2.460 122.659 119.950 0.416 0.000 2.639 234 F HA 0.521 5.044 4.527 -0.006 0.000 0.320 234 F C -2.814 173.241 175.800 0.424 0.000 1.128 234 F CA -1.863 56.379 58.000 0.404 0.000 1.037 234 F CB 2.019 41.162 39.000 0.240 0.000 1.288 234 F HN 0.430 nan 8.300 nan 0.000 0.463 235 P HA 0.200 nan 4.420 nan 0.000 0.297 235 P C -0.332 176.812 177.300 -0.259 0.000 1.303 235 P CA 0.060 62.674 63.100 -0.810 0.000 0.753 235 P CB 0.849 32.121 31.700 -0.714 0.000 1.281 236 E N -1.174 118.636 120.200 -0.650 0.000 2.268 236 E HA -0.062 4.285 4.350 -0.006 0.000 0.195 236 E C 0.112 176.619 176.600 -0.155 0.000 0.995 236 E CA 0.890 56.928 56.400 -0.603 0.000 0.836 236 E CB -0.885 28.197 29.700 -1.031 0.000 0.763 236 E HN 0.370 nan 8.360 nan 0.000 0.491 237 D N 1.099 121.387 120.400 -0.187 0.000 2.434 237 D HA 0.198 4.834 4.640 -0.006 0.000 0.252 237 D C 0.072 176.305 176.300 -0.111 0.000 1.185 237 D CA 0.621 54.533 54.000 -0.148 0.000 0.886 237 D CB 0.646 41.335 40.800 -0.186 0.000 1.148 237 D HN 0.137 nan 8.370 nan 0.000 0.483 238 I N 0.537 121.051 120.570 -0.094 0.000 2.984 238 I HA 0.207 4.374 4.170 -0.006 0.000 0.303 238 I C -1.372 174.691 176.117 -0.091 0.000 1.381 238 I CA -0.354 60.873 61.300 -0.122 0.000 0.988 238 I CB 2.394 40.217 38.000 -0.294 0.000 1.307 238 I HN 0.096 nan 8.210 nan 0.000 0.460 239 T N 4.495 118.996 114.554 -0.088 0.000 2.879 239 T HA 0.607 4.954 4.350 -0.006 0.000 0.290 239 T C -1.231 173.430 174.700 -0.064 0.000 0.993 239 T CA -0.411 61.663 62.100 -0.042 0.000 0.975 239 T CB 1.808 70.669 68.868 -0.012 0.000 0.981 239 T HN 0.276 nan 8.240 nan 0.000 0.439 240 V N 3.384 123.273 119.914 -0.041 0.000 2.540 240 V HA 0.633 4.749 4.120 -0.006 0.000 0.302 240 V C -0.318 175.707 176.094 -0.114 0.000 1.035 240 V CA -0.822 61.413 62.300 -0.109 0.000 0.873 240 V CB 1.960 33.719 31.823 -0.106 0.000 0.992 240 V HN 0.879 nan 8.190 nan 0.000 0.428 241 E N 2.206 122.258 120.200 -0.247 0.000 2.408 241 E HA 0.510 4.857 4.350 -0.006 0.000 0.275 241 E C -1.849 174.495 176.600 -0.426 0.000 0.935 241 E CA -0.694 55.520 56.400 -0.310 0.000 0.775 241 E CB 2.787 32.460 29.700 -0.045 0.000 1.277 241 E HN 0.589 nan 8.360 nan 0.000 0.455 242 W N 0.918 121.921 121.300 -0.495 0.000 2.689 242 W HA 0.406 5.062 4.660 -0.007 0.000 0.340 242 W C -0.292 176.242 176.519 0.026 0.000 1.060 242 W CA -0.275 56.954 57.345 -0.194 0.000 1.218 242 W CB 1.823 31.169 29.460 -0.190 0.000 1.410 242 W HN 0.267 nan 8.180 nan 0.000 0.528 243 Q N 1.201 121.255 119.800 0.423 0.000 2.397 243 Q HA 0.307 4.643 4.340 -0.006 0.000 0.275 243 Q C -1.750 174.486 176.000 0.394 0.000 1.090 243 Q CA -1.057 54.945 55.803 0.332 0.000 0.809 243 Q CB 2.898 31.748 28.738 0.186 0.000 1.362 243 Q HN 0.528 nan 8.270 nan 0.000 0.431 244 W N 4.154 125.514 121.300 0.100 0.000 2.336 244 W HA 0.339 4.994 4.660 -0.007 0.000 0.315 244 W C -0.540 175.915 176.519 -0.107 0.000 1.016 244 W CA -0.386 56.910 57.345 -0.082 0.000 1.318 244 W CB 0.611 30.052 29.460 -0.031 0.000 1.247 244 W HN 0.702 nan 8.180 nan 0.000 0.414 245 N N 4.251 122.552 118.700 -0.666 0.000 2.721 245 N HA -0.208 4.528 4.740 -0.006 0.000 0.249 245 N C 0.962 176.292 175.510 -0.300 0.000 1.072 245 N CA 2.259 54.935 53.050 -0.623 0.000 0.710 245 N CB -1.340 36.521 38.487 -1.045 0.000 0.993 245 N HN 1.302 nan 8.380 nan 0.000 0.547 246 G N -1.480 107.241 108.800 -0.132 0.000 2.241 246 G HA2 -0.347 3.609 3.960 -0.006 0.000 0.244 246 G HA3 -0.347 3.609 3.960 -0.006 0.000 0.244 246 G C 0.021 174.933 174.900 0.021 0.000 0.998 246 G CA 0.621 45.695 45.100 -0.044 0.000 0.621 246 G HN 0.539 nan 8.290 nan 0.000 0.519 247 Q N 0.942 120.778 119.800 0.060 0.000 2.227 247 Q HA 0.539 4.876 4.340 -0.006 0.000 0.245 247 Q C -2.463 173.665 176.000 0.214 0.000 0.926 247 Q CA -1.927 53.964 55.803 0.148 0.000 0.895 247 Q CB 1.556 30.424 28.738 0.217 0.000 1.230 247 Q HN 0.166 nan 8.270 nan 0.000 0.450 248 P HA 0.047 nan 4.420 nan 0.000 0.271 248 P C -1.529 175.928 177.300 0.262 0.000 1.226 248 P CA 0.164 63.393 63.100 0.215 0.000 0.765 248 P CB 0.832 32.633 31.700 0.167 0.000 0.835 249 A N 3.491 126.508 122.820 0.329 0.000 2.269 249 A HA 0.459 4.776 4.320 -0.006 0.000 0.319 249 A C 0.780 178.585 177.584 0.369 0.000 1.110 249 A CA -0.345 51.894 52.037 0.337 0.000 0.847 249 A CB 0.576 19.820 19.000 0.407 0.000 1.161 249 A HN 0.637 nan 8.150 nan 0.000 0.497 250 E N -0.614 119.730 120.200 0.241 0.000 2.500 250 E HA 0.050 4.396 4.350 -0.006 0.000 0.217 250 E C -0.291 176.289 176.600 -0.034 0.000 0.848 250 E CA -0.045 56.418 56.400 0.105 0.000 1.217 250 E CB 0.090 29.811 29.700 0.034 0.000 1.217 250 E HN 0.655 nan 8.360 nan 0.000 0.573 251 N N 1.290 120.010 118.700 0.033 0.000 3.303 251 N HA 0.147 4.884 4.740 -0.006 0.000 0.304 251 N C -1.404 174.116 175.510 0.017 0.000 1.302 251 N CA -0.288 52.743 53.050 -0.032 0.000 1.213 251 N CB -0.003 38.459 38.487 -0.042 0.000 1.481 251 N HN 0.274 nan 8.380 nan 0.000 0.546 252 Y N -1.776 118.525 120.300 0.002 0.000 2.581 252 Y HA 0.661 5.207 4.550 -0.007 0.000 0.345 252 Y C -1.124 174.823 175.900 0.078 0.000 1.036 252 Y CA -1.365 56.746 58.100 0.019 0.000 1.042 252 Y CB 1.406 39.929 38.460 0.104 0.000 1.289 252 Y HN -0.256 nan 8.280 nan 0.000 0.471 253 K N 2.446 123.001 120.400 0.259 0.000 2.482 253 K HA 0.366 4.682 4.320 -0.006 0.000 0.251 253 K C -1.785 174.994 176.600 0.298 0.000 0.936 253 K CA -0.776 55.618 56.287 0.177 0.000 0.791 253 K CB 2.241 34.788 32.500 0.079 0.000 1.213 253 K HN 0.992 nan 8.250 nan 0.000 0.428 254 N N 0.486 119.350 118.700 0.275 0.000 2.443 254 N HA 0.308 5.045 4.740 -0.006 0.000 0.295 254 N C -0.106 175.513 175.510 0.181 0.000 1.076 254 N CA -0.538 52.665 53.050 0.256 0.000 0.919 254 N CB 1.485 40.115 38.487 0.237 0.000 1.176 254 N HN 0.522 nan 8.380 nan 0.000 0.487 255 T N -1.095 113.575 114.554 0.193 0.000 2.816 255 T HA 0.151 4.498 4.350 -0.006 0.000 0.282 255 T C 0.116 174.883 174.700 0.111 0.000 0.993 255 T CA -0.770 61.420 62.100 0.150 0.000 0.994 255 T CB 0.844 69.827 68.868 0.191 0.000 1.025 255 T HN 0.245 nan 8.240 nan 0.000 0.529 256 Q N 1.105 120.946 119.800 0.068 0.000 2.299 256 Q HA 0.294 4.630 4.340 -0.006 0.000 0.246 256 Q C -2.343 173.662 176.000 0.008 0.000 0.935 256 Q CA -1.786 54.040 55.803 0.038 0.000 0.887 256 Q CB 0.688 29.439 28.738 0.021 0.000 1.223 256 Q HN 0.510 nan 8.270 nan 0.000 0.439 257 P HA 0.037 nan 4.420 nan 0.000 0.264 257 P C -0.728 176.547 177.300 -0.041 0.000 1.193 257 P CA 0.444 63.544 63.100 0.000 0.000 0.763 257 P CB 0.425 32.119 31.700 -0.010 0.000 0.810 258 I N 3.537 123.944 120.570 -0.273 0.000 2.474 258 I HA 0.358 4.525 4.170 -0.006 0.000 0.294 258 I C 0.363 176.307 176.117 -0.288 0.000 1.005 258 I CA -0.896 60.203 61.300 -0.336 0.000 1.113 258 I CB 1.554 39.122 38.000 -0.720 0.000 1.289 258 I HN 0.381 nan 8.210 nan 0.000 0.436 259 M N 4.725 124.189 119.600 -0.226 0.000 2.185 259 M HA 0.154 4.631 4.480 -0.006 0.000 0.357 259 M C -0.132 176.044 176.300 -0.207 0.000 1.260 259 M CA 0.065 55.036 55.300 -0.547 0.000 1.124 259 M CB 0.582 32.881 32.600 -0.503 0.000 1.600 259 M HN 0.478 nan 8.290 nan 0.000 0.467 260 D N 2.450 122.763 120.400 -0.146 0.000 2.451 260 D HA 0.206 4.843 4.640 -0.006 0.000 0.259 260 D C 0.860 177.141 176.300 -0.032 0.000 1.201 260 D CA 0.009 54.038 54.000 0.049 0.000 1.028 260 D CB 1.409 42.263 40.800 0.089 0.000 1.095 260 D HN 0.675 nan 8.370 nan 0.000 0.539 261 T N -0.272 114.280 114.554 -0.002 0.000 2.737 261 T HA -0.199 4.148 4.350 -0.006 0.000 0.269 261 T C 0.914 175.589 174.700 -0.041 0.000 1.040 261 T CA 1.626 63.715 62.100 -0.020 0.000 1.142 261 T CB -0.206 68.655 68.868 -0.012 0.000 0.861 261 T HN 0.496 nan 8.240 nan 0.000 0.456 262 D N 0.285 120.656 120.400 -0.049 0.000 2.328 262 D HA 0.235 4.871 4.640 -0.006 0.000 0.226 262 D C 1.486 177.734 176.300 -0.087 0.000 1.066 262 D CA 0.635 54.600 54.000 -0.058 0.000 0.861 262 D CB -0.571 40.202 40.800 -0.046 0.000 0.912 262 D HN 0.473 nan 8.370 nan 0.000 0.521 263 G N 0.062 108.792 108.800 -0.117 0.000 2.217 263 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.246 263 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.246 263 G C 0.524 175.315 174.900 -0.182 0.000 0.990 263 G CA 0.455 45.465 45.100 -0.150 0.000 0.627 263 G HN 0.805 nan 8.290 nan 0.000 0.522 264 S N -0.639 114.967 115.700 -0.156 0.000 2.686 264 S HA 0.807 5.273 4.470 -0.006 0.000 0.270 264 S C -0.110 174.256 174.600 -0.391 0.000 1.194 264 S CA -0.472 57.663 58.200 -0.108 0.000 0.990 264 S CB 1.391 64.570 63.200 -0.036 0.000 1.029 264 S HN 0.501 nan 8.310 nan 0.000 0.560 265 Y N -0.238 119.837 120.300 -0.375 0.000 2.598 265 Y HA 0.723 5.270 4.550 -0.006 0.000 0.340 265 Y C -0.307 175.104 175.900 -0.815 0.000 1.038 265 Y CA -1.132 56.580 58.100 -0.647 0.000 1.100 265 Y CB 1.804 39.738 38.460 -0.876 0.000 1.281 265 Y HN 0.827 nan 8.280 nan 0.000 0.488 266 F N -1.260 118.481 119.950 -0.348 0.000 2.631 266 F HA 0.890 5.415 4.527 -0.003 0.000 0.308 266 F C -2.179 173.699 175.800 0.129 0.000 1.097 266 F CA -1.347 56.590 58.000 -0.105 0.000 0.952 266 F CB 0.873 39.825 39.000 -0.081 0.000 1.307 266 F HN 0.234 nan 8.300 nan 0.000 0.450 267 V N 2.128 122.271 119.914 0.382 0.000 2.971 267 V HA 0.492 4.609 4.120 -0.006 0.000 0.309 267 V C -1.616 174.583 176.094 0.176 0.000 1.130 267 V CA -0.949 61.510 62.300 0.265 0.000 0.964 267 V CB 2.415 34.392 31.823 0.258 0.000 1.029 267 V HN 0.827 nan 8.190 nan 0.000 0.427 268 Y N 1.256 121.721 120.300 0.275 0.000 2.446 268 Y HA 0.680 5.228 4.550 -0.003 0.000 0.345 268 Y C 0.299 176.329 175.900 0.216 0.000 0.984 268 Y CA -0.344 57.902 58.100 0.242 0.000 1.058 268 Y CB 2.326 40.927 38.460 0.234 0.000 1.220 268 Y HN 0.538 nan 8.280 nan 0.000 0.455 269 S N 3.477 119.421 115.700 0.408 0.000 2.561 269 S HA 0.468 4.935 4.470 -0.006 0.000 0.303 269 S C -1.366 173.538 174.600 0.508 0.000 1.110 269 S CA -0.832 57.626 58.200 0.430 0.000 1.034 269 S CB 0.589 64.013 63.200 0.373 0.000 1.010 269 S HN 0.640 nan 8.310 nan 0.000 0.482 270 K N 4.490 125.111 120.400 0.369 0.000 2.358 270 K HA 0.580 4.897 4.320 -0.006 0.000 0.260 270 K C -1.500 175.108 176.600 0.013 0.000 0.956 270 K CA -0.813 55.579 56.287 0.174 0.000 0.834 270 K CB 1.091 33.647 32.500 0.092 0.000 1.102 270 K HN 0.542 nan 8.250 nan 0.000 0.431 271 L N 4.486 125.507 121.223 -0.336 0.000 2.296 271 L HA 0.457 4.794 4.340 -0.006 0.000 0.286 271 L C -1.210 175.423 176.870 -0.395 0.000 1.023 271 L CA -0.256 54.261 54.840 -0.537 0.000 0.812 271 L CB 1.288 42.522 42.059 -1.376 0.000 1.223 271 L HN 0.618 nan 8.230 nan 0.000 0.421 272 N N 4.342 122.900 118.700 -0.238 0.000 2.438 272 N HA 0.637 5.374 4.740 -0.006 0.000 0.282 272 N C -1.005 174.392 175.510 -0.189 0.000 1.037 272 N CA -0.203 52.726 53.050 -0.202 0.000 0.942 272 N CB 2.141 40.552 38.487 -0.126 0.000 1.136 272 N HN 0.510 nan 8.380 nan 0.000 0.481 273 V N -0.605 119.190 119.914 -0.199 0.000 3.049 273 V HA 0.429 4.546 4.120 -0.006 0.000 0.309 273 V C -0.431 175.615 176.094 -0.080 0.000 1.148 273 V CA -1.090 61.133 62.300 -0.128 0.000 0.990 273 V CB 2.237 33.971 31.823 -0.148 0.000 1.039 273 V HN 0.392 nan 8.190 nan 0.000 0.430 274 Q N 2.168 121.952 119.800 -0.027 0.000 2.330 274 Q HA 0.140 4.477 4.340 -0.006 0.000 0.279 274 Q C 0.916 176.941 176.000 0.042 0.000 1.024 274 Q CA 0.022 55.822 55.803 -0.004 0.000 0.900 274 Q CB 1.148 29.887 28.738 0.001 0.000 1.221 274 Q HN 0.839 nan 8.270 nan 0.000 0.396 275 K N 1.670 122.088 120.400 0.030 0.000 2.113 275 K HA -0.186 4.130 4.320 -0.006 0.000 0.208 275 K C 1.726 178.389 176.600 0.104 0.000 1.047 275 K CA 1.842 58.172 56.287 0.072 0.000 0.928 275 K CB 0.073 32.596 32.500 0.038 0.000 0.716 275 K HN 0.701 nan 8.250 nan 0.000 0.446 276 S N -0.117 115.625 115.700 0.070 0.000 2.423 276 S HA -0.131 4.336 4.470 -0.006 0.000 0.231 276 S C 1.762 176.427 174.600 0.108 0.000 1.014 276 S CA 1.353 59.590 58.200 0.061 0.000 0.965 276 S CB -0.420 62.806 63.200 0.043 0.000 0.785 276 S HN 0.417 nan 8.310 nan 0.000 0.495 277 N N -0.087 118.713 118.700 0.167 0.000 2.216 277 N HA -0.097 4.640 4.740 -0.006 0.000 0.183 277 N C 1.723 177.493 175.510 0.433 0.000 1.017 277 N CA 1.074 54.298 53.050 0.289 0.000 0.861 277 N CB -0.246 38.415 38.487 0.289 0.000 0.986 277 N HN 0.718 nan 8.380 nan 0.000 0.428 278 W N 1.890 123.279 121.300 0.148 0.000 2.378 278 W HA -0.105 4.552 4.660 -0.004 0.000 0.313 278 W C 1.180 177.702 176.519 0.004 0.000 1.197 278 W CA 1.039 58.449 57.345 0.109 0.000 1.304 278 W CB -0.099 29.318 29.460 -0.072 0.000 1.148 278 W HN 0.109 nan 8.180 nan 0.000 0.494 279 E N 0.385 120.429 120.200 -0.261 0.000 2.338 279 E HA -0.103 4.244 4.350 -0.006 0.000 0.197 279 E C 2.150 178.581 176.600 -0.283 0.000 1.007 279 E CA 0.687 56.684 56.400 -0.671 0.000 0.849 279 E CB -0.184 29.265 29.700 -0.418 0.000 0.774 279 E HN 0.247 nan 8.360 nan 0.000 0.506 280 A N 0.488 123.264 122.820 -0.074 0.000 2.168 280 A HA 0.114 4.431 4.320 -0.006 0.000 0.215 280 A C 1.817 179.408 177.584 0.012 0.000 1.152 280 A CA 0.973 53.016 52.037 0.009 0.000 0.716 280 A CB -0.343 18.708 19.000 0.084 0.000 0.794 280 A HN 0.340 nan 8.150 nan 0.000 0.465 281 G N -0.841 107.948 108.800 -0.018 0.000 2.132 281 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.234 281 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.234 281 G C -0.070 174.830 174.900 -0.001 0.000 0.989 281 G CA 0.148 45.236 45.100 -0.020 0.000 0.676 281 G HN 0.613 nan 8.290 nan 0.000 0.522 282 N N 0.353 119.098 118.700 0.074 0.000 2.371 282 N HA 0.477 5.213 4.740 -0.006 0.000 0.243 282 N C 0.317 175.717 175.510 -0.184 0.000 1.287 282 N CA 0.937 53.926 53.050 -0.103 0.000 0.911 282 N CB 0.449 38.917 38.487 -0.031 0.000 1.142 282 N HN 0.132 nan 8.380 nan 0.000 0.451 283 T N 1.550 115.855 114.554 -0.415 0.000 2.767 283 T HA 0.445 4.792 4.350 -0.006 0.000 0.284 283 T C -0.837 173.649 174.700 -0.358 0.000 0.973 283 T CA -0.224 61.747 62.100 -0.216 0.000 0.996 283 T CB -0.067 68.711 68.868 -0.149 0.000 0.927 283 T HN 0.178 nan 8.240 nan 0.000 0.456 284 F N 1.537 121.652 119.950 0.274 0.000 2.482 284 F HA 0.528 5.055 4.527 -0.001 0.000 0.331 284 F C 0.790 176.827 175.800 0.396 0.000 1.115 284 F CA -0.860 57.382 58.000 0.405 0.000 0.955 284 F CB 1.899 41.195 39.000 0.494 0.000 1.136 284 F HN 0.333 nan 8.300 nan 0.000 0.452 285 T N 1.818 116.670 114.554 0.498 0.000 2.824 285 T HA 0.310 4.657 4.350 -0.006 0.000 0.282 285 T C -1.203 173.489 174.700 -0.014 0.000 0.993 285 T CA -0.564 61.667 62.100 0.219 0.000 0.967 285 T CB 1.440 70.374 68.868 0.110 0.000 0.960 285 T HN 0.785 nan 8.240 nan 0.000 0.441 286 c N 3.545 121.909 118.600 -0.394 0.000 2.255 286 c HA 0.715 5.281 4.570 -0.006 0.000 0.326 286 c C 0.397 174.217 174.090 -0.451 0.000 1.258 286 c CA -0.269 55.544 56.329 -0.861 0.000 1.676 286 c CB -0.919 40.944 42.510 -1.079 0.000 2.314 286 c HN 0.834 nan 8.230 nan 0.000 0.509 287 S N 3.943 119.424 115.700 -0.365 0.000 2.437 287 S HA 0.717 5.184 4.470 -0.006 0.000 0.305 287 S C -0.609 173.862 174.600 -0.215 0.000 1.109 287 S CA -0.429 57.656 58.200 -0.192 0.000 1.099 287 S CB 1.265 64.471 63.200 0.011 0.000 1.004 287 S HN 0.721 nan 8.310 nan 0.000 0.475 288 V N 4.856 124.618 119.914 -0.253 0.000 2.540 288 V HA 0.545 4.661 4.120 -0.006 0.000 0.302 288 V C -1.018 175.008 176.094 -0.113 0.000 1.035 288 V CA -0.802 61.370 62.300 -0.213 0.000 0.873 288 V CB 1.609 33.263 31.823 -0.282 0.000 0.992 288 V HN 0.608 nan 8.190 nan 0.000 0.428 289 L N 4.922 126.113 121.223 -0.053 0.000 2.325 289 L HA 0.664 5.001 4.340 -0.006 0.000 0.281 289 L C -0.430 176.425 176.870 -0.026 0.000 1.004 289 L CA 0.108 54.956 54.840 0.013 0.000 0.823 289 L CB 0.996 43.076 42.059 0.035 0.000 1.236 289 L HN 0.756 nan 8.230 nan 0.000 0.415 290 H N 2.665 121.637 119.070 -0.163 0.000 3.085 290 H HA 0.163 4.716 4.556 -0.005 0.000 0.356 290 H C 0.019 175.119 175.328 -0.380 0.000 1.178 290 H CA -0.287 55.605 56.048 -0.259 0.000 1.214 290 H CB 2.034 31.612 29.762 -0.306 0.000 1.881 290 H HN 0.835 nan 8.280 nan 0.000 0.538 291 E N 1.911 121.584 120.200 -0.878 0.000 2.472 291 E HA -0.025 4.322 4.350 -0.006 0.000 0.200 291 E C 1.043 177.306 176.600 -0.561 0.000 1.046 291 E CA 0.887 56.570 56.400 -1.195 0.000 0.871 291 E CB 0.102 29.340 29.700 -0.769 0.000 0.806 291 E HN 0.641 nan 8.360 nan 0.000 0.533 292 G N 1.129 109.886 108.800 -0.072 0.000 2.838 292 G HA2 0.134 4.091 3.960 -0.006 0.000 0.210 292 G HA3 0.134 4.091 3.960 -0.006 0.000 0.210 292 G C 0.663 175.631 174.900 0.113 0.000 1.153 292 G CA -0.346 44.831 45.100 0.128 0.000 0.778 292 G HN 0.046 nan 8.290 nan 0.000 0.539 293 L N 0.081 121.361 121.223 0.095 0.000 2.439 293 L HA 0.280 4.616 4.340 -0.006 0.000 0.261 293 L C 0.571 177.542 176.870 0.169 0.000 1.153 293 L CA -1.153 53.752 54.840 0.108 0.000 0.808 293 L CB 0.868 42.968 42.059 0.068 0.000 1.126 293 L HN 0.200 nan 8.230 nan 0.000 0.460 294 H N 3.822 122.940 119.070 0.080 0.000 3.138 294 H HA -0.038 4.514 4.556 -0.006 0.000 0.275 294 H C 0.450 175.842 175.328 0.106 0.000 0.997 294 H CA 0.516 56.614 56.048 0.082 0.000 1.460 294 H CB -0.026 29.762 29.762 0.044 0.000 1.524 294 H HN 0.542 nan 8.280 nan 0.000 0.532 295 N N 3.918 122.521 118.700 -0.162 0.000 2.800 295 N HA -0.277 4.459 4.740 -0.006 0.000 0.250 295 N C -0.476 175.099 175.510 0.108 0.000 1.078 295 N CA 1.503 54.493 53.050 -0.099 0.000 0.804 295 N CB -1.709 36.749 38.487 -0.048 0.000 1.135 295 N HN 1.026 nan 8.380 nan 0.000 0.565 296 H N -2.723 116.353 119.070 0.009 0.000 2.992 296 H HA -0.216 4.337 4.556 -0.005 0.000 0.266 296 H C 0.134 175.522 175.328 0.099 0.000 1.200 296 H CA 1.399 57.467 56.048 0.033 0.000 1.135 296 H CB -1.448 28.310 29.762 -0.007 0.000 1.282 296 H HN 0.662 nan 8.280 nan 0.000 0.351 297 H N -0.441 118.688 119.070 0.097 0.000 3.064 297 H HA 0.528 5.081 4.556 -0.005 0.000 0.352 297 H C -1.418 173.920 175.328 0.017 0.000 1.260 297 H CA 0.438 56.507 56.048 0.034 0.000 1.160 297 H CB 3.125 32.901 29.762 0.024 0.000 1.879 297 H HN 0.153 nan 8.280 nan 0.000 0.544 298 T N 2.144 116.152 114.554 -0.909 0.000 2.802 298 T HA 0.402 4.749 4.350 -0.006 0.000 0.311 298 T C -1.623 172.662 174.700 -0.692 0.000 1.405 298 T CA -0.560 61.180 62.100 -0.601 0.000 1.016 298 T CB 1.778 70.476 68.868 -0.284 0.000 1.352 298 T HN 0.706 nan 8.240 nan 0.000 0.498 299 E N 1.277 121.268 120.200 -0.347 0.000 2.367 299 E HA 0.595 4.942 4.350 -0.006 0.000 0.273 299 E C -1.323 175.190 176.600 -0.145 0.000 0.903 299 E CA -1.112 55.156 56.400 -0.220 0.000 0.764 299 E CB 2.000 31.653 29.700 -0.079 0.000 1.252 299 E HN 0.201 nan 8.360 nan 0.000 0.446 300 K N 1.174 121.496 120.400 -0.129 0.000 2.535 300 K HA 0.470 4.786 4.320 -0.006 0.000 0.250 300 K C -1.284 175.312 176.600 -0.007 0.000 0.948 300 K CA -0.567 55.677 56.287 -0.071 0.000 0.796 300 K CB 2.304 34.746 32.500 -0.097 0.000 1.216 300 K HN 0.406 nan 8.250 nan 0.000 0.432 301 S N 2.143 117.879 115.700 0.060 0.000 2.593 301 S HA 0.622 5.089 4.470 -0.006 0.000 0.297 301 S C -0.511 174.223 174.600 0.223 0.000 1.112 301 S CA -0.757 57.530 58.200 0.145 0.000 1.043 301 S CB 1.384 64.650 63.200 0.111 0.000 1.054 301 S HN 0.397 nan 8.310 nan 0.000 0.516 302 L N 1.619 123.059 121.223 0.361 0.000 2.381 302 L HA 0.742 5.078 4.340 -0.006 0.000 0.268 302 L C -0.645 176.530 176.870 0.507 0.000 0.997 302 L CA -0.286 54.829 54.840 0.458 0.000 0.818 302 L CB 2.128 44.537 42.059 0.582 0.000 1.310 302 L HN 0.707 nan 8.230 nan 0.000 0.416 303 S N 0.633 116.552 115.700 0.364 0.000 2.533 303 S HA 0.380 4.847 4.470 -0.006 0.000 0.271 303 S C -0.995 173.473 174.600 -0.220 0.000 1.143 303 S CA -0.613 57.652 58.200 0.108 0.000 0.891 303 S CB 1.211 64.444 63.200 0.056 0.000 1.105 303 S HN 0.752 nan 8.310 nan 0.000 0.468 304 H N 0.000 118.588 119.070 -0.803 0.000 2.539 304 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 304 H CA 0.000 55.499 56.048 -0.915 0.000 1.023 304 H CB 0.000 29.043 29.762 -1.198 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496