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 3m0d_1_A DATA FIRST_RESID 267 DATA SEQUENCE ELLQRCESLE KKTATFENIV CVLNREVERV AMTAEACSRQ HRLDQDKIEA DATA SEQUENCE LSSKVQQLER SIG 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 267 E HA 0.000 nan 4.350 nan 0.000 0.291 267 E C 0.000 176.599 176.600 -0.002 0.000 1.382 267 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 267 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 268 L N 1.737 122.959 121.223 -0.002 0.000 2.201 268 L HA 0.246 4.586 4.340 0.000 0.000 0.212 268 L C 2.250 179.119 176.870 -0.002 0.000 1.105 268 L CA 1.438 56.277 54.840 -0.002 0.000 0.775 268 L CB -0.352 41.705 42.059 -0.002 0.000 0.913 268 L HN 0.516 nan 8.230 nan 0.000 0.440 269 L N -0.843 120.379 121.223 -0.001 0.000 2.005 269 L HA -0.252 4.088 4.340 0.000 0.000 0.207 269 L C 2.588 179.459 176.870 0.000 0.000 1.072 269 L CA 1.599 56.439 54.840 -0.000 0.000 0.744 269 L CB -0.248 41.811 42.059 0.000 0.000 0.895 269 L HN 0.491 nan 8.230 nan 0.000 0.433 270 Q N -0.850 118.950 119.800 0.000 0.000 2.224 270 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 270 Q C 2.053 178.053 176.000 0.000 0.000 0.970 270 Q CA 1.231 57.034 55.803 0.000 0.000 0.865 270 Q CB -0.456 28.282 28.738 0.000 0.000 0.922 270 Q HN 0.313 nan 8.270 nan 0.000 0.445 271 R N -0.043 120.456 120.500 -0.001 0.000 2.073 271 R HA -0.096 4.245 4.340 0.000 0.000 0.234 271 R C 2.508 178.807 176.300 -0.002 0.000 1.134 271 R CA 1.519 57.617 56.100 -0.002 0.000 0.952 271 R CB -0.830 29.467 30.300 -0.004 0.000 0.850 271 R HN 0.539 nan 8.270 nan 0.000 0.433 272 C N 1.172 120.471 119.300 -0.002 0.000 2.429 272 C HA -0.102 4.358 4.460 0.000 0.000 0.277 272 C C 2.946 177.937 174.990 0.001 0.000 1.262 272 C CA 1.897 60.915 59.018 -0.001 0.000 1.733 272 C CB -0.789 26.950 27.740 -0.001 0.000 2.010 272 C HN 0.640 nan 8.230 nan 0.000 0.483 273 E N 0.225 120.426 120.200 0.002 0.000 2.077 273 E HA -0.210 4.140 4.350 0.000 0.000 0.193 273 E C 2.221 178.825 176.600 0.005 0.000 0.989 273 E CA 1.899 58.301 56.400 0.004 0.000 0.800 273 E CB -1.301 28.401 29.700 0.004 0.000 0.746 273 E HN 0.884 nan 8.360 nan 0.000 0.452 274 S N -0.411 115.292 115.700 0.004 0.000 2.368 274 S HA -0.088 4.382 4.470 0.000 0.000 0.225 274 S C 2.101 176.705 174.600 0.006 0.000 1.030 274 S CA 1.492 59.696 58.200 0.005 0.000 0.999 274 S CB -0.236 62.966 63.200 0.003 0.000 0.844 274 S HN 0.414 nan 8.310 nan 0.000 0.459 275 L N 1.698 122.923 121.223 0.003 0.000 2.156 275 L HA 0.253 4.593 4.340 0.000 0.000 0.208 275 L C 2.338 179.212 176.870 0.008 0.000 1.095 275 L CA 1.760 56.600 54.840 0.001 0.000 0.770 275 L CB -0.876 41.180 42.059 -0.006 0.000 0.914 275 L HN 0.389 nan 8.230 nan 0.000 0.439 276 E N -1.012 119.194 120.200 0.010 0.000 2.204 276 E HA -0.212 4.138 4.350 0.000 0.000 0.194 276 E C 1.960 178.573 176.600 0.022 0.000 0.989 276 E CA 0.878 57.288 56.400 0.015 0.000 0.824 276 E CB 0.182 29.889 29.700 0.012 0.000 0.756 276 E HN 0.457 nan 8.360 nan 0.000 0.477 277 K N 0.243 120.655 120.400 0.020 0.000 2.005 277 K HA -0.047 4.274 4.320 0.000 0.000 0.206 277 K C 2.044 178.665 176.600 0.036 0.000 1.044 277 K CA 0.889 57.191 56.287 0.025 0.000 0.942 277 K CB 0.044 32.555 32.500 0.019 0.000 0.727 277 K HN -0.112 nan 8.250 nan 0.000 0.439 278 K N 0.252 120.672 120.400 0.033 0.000 2.160 278 K HA -0.178 4.142 4.320 0.000 0.000 0.206 278 K C 2.197 178.843 176.600 0.077 0.000 1.047 278 K CA 1.664 57.978 56.287 0.046 0.000 0.930 278 K CB -0.224 32.291 32.500 0.025 0.000 0.720 278 K HN 0.130 nan 8.250 nan 0.000 0.450 279 T N 0.055 114.646 114.554 0.061 0.000 2.777 279 T HA -0.101 4.249 4.350 0.000 0.000 0.266 279 T C 1.789 176.566 174.700 0.127 0.000 1.040 279 T CA 1.345 63.497 62.100 0.086 0.000 1.141 279 T CB -0.116 68.781 68.868 0.047 0.000 0.868 279 T HN 0.344 nan 8.240 nan 0.000 0.444 280 A N 0.378 123.247 122.820 0.081 0.000 1.898 280 A HA -0.028 4.293 4.320 0.000 0.000 0.216 280 A C 2.550 180.173 177.584 0.065 0.000 1.181 280 A CA 2.237 54.313 52.037 0.064 0.000 0.620 280 A CB -1.330 17.693 19.000 0.039 0.000 0.819 280 A HN 0.518 nan 8.150 nan 0.000 0.442 281 T N -0.485 114.111 114.554 0.070 0.000 2.620 281 T HA -0.243 4.107 4.350 0.000 0.000 0.267 281 T C 1.592 176.344 174.700 0.087 0.000 1.044 281 T CA 2.021 64.162 62.100 0.067 0.000 1.161 281 T CB -0.474 68.440 68.868 0.076 0.000 0.862 281 T HN 0.494 nan 8.240 nan 0.000 0.438 282 F N 1.739 121.689 119.950 -0.000 0.000 2.102 282 F HA -0.088 4.439 4.527 0.000 0.000 0.298 282 F C 2.340 178.139 175.800 -0.000 0.000 1.105 282 F CA 1.558 59.558 58.000 -0.000 0.000 1.239 282 F CB -0.421 38.578 39.000 -0.000 0.000 0.991 282 F HN 0.213 nan 8.300 nan 0.000 0.474 283 E N -0.023 120.191 120.200 0.023 0.000 2.147 283 E HA -0.278 4.072 4.350 0.000 0.000 0.199 283 E C 1.906 178.427 176.600 -0.132 0.000 1.005 283 E CA 1.439 57.796 56.400 -0.072 0.000 0.810 283 E CB -0.291 29.427 29.700 0.030 0.000 0.736 283 E HN 0.421 nan 8.360 nan 0.000 0.460 284 N N 0.622 119.269 118.700 -0.089 0.000 2.080 284 N HA -0.112 4.628 4.740 0.000 0.000 0.189 284 N C 1.935 177.372 175.510 -0.120 0.000 1.036 284 N CA 0.970 53.972 53.050 -0.080 0.000 0.846 284 N CB -0.275 38.188 38.487 -0.040 0.000 1.015 284 N HN 0.174 nan 8.380 nan 0.000 0.423 285 I N 0.392 120.870 120.570 -0.154 0.000 2.113 285 I HA -0.278 3.893 4.170 0.000 0.000 0.242 285 I C 2.083 178.064 176.117 -0.226 0.000 1.064 285 I CA 1.132 62.327 61.300 -0.175 0.000 1.320 285 I CB -0.751 37.130 38.000 -0.198 0.000 1.028 285 I HN -0.072 nan 8.210 nan 0.000 0.406 286 V N 0.555 120.244 119.914 -0.375 0.000 2.407 286 V HA -0.323 3.797 4.120 0.000 0.000 0.248 286 V C 2.745 178.731 176.094 -0.180 0.000 1.055 286 V CA 1.943 64.041 62.300 -0.336 0.000 1.049 286 V CB -0.601 30.930 31.823 -0.486 0.000 0.662 286 V HN 0.721 nan 8.190 nan 0.000 0.455 287 C N -0.038 119.171 119.300 -0.151 0.000 2.388 287 C HA -0.175 4.285 4.460 0.000 0.000 0.277 287 C C 2.697 177.644 174.990 -0.072 0.000 1.210 287 C CA 1.806 60.770 59.018 -0.090 0.000 1.743 287 C CB -0.904 26.793 27.740 -0.071 0.000 2.047 287 C HN 0.413 nan 8.230 nan 0.000 0.458 288 V N 1.043 120.912 119.914 -0.074 0.000 2.358 288 V HA -0.139 3.981 4.120 0.000 0.000 0.246 288 V C 2.397 178.460 176.094 -0.053 0.000 1.047 288 V CA 1.936 64.203 62.300 -0.055 0.000 1.035 288 V CB -0.973 30.820 31.823 -0.051 0.000 0.658 288 V HN 0.642 nan 8.190 nan 0.000 0.452 289 L N 1.023 122.205 121.223 -0.069 0.000 1.990 289 L HA -0.228 4.112 4.340 0.000 0.000 0.213 289 L C 2.032 178.874 176.870 -0.046 0.000 1.072 289 L CA 2.320 57.126 54.840 -0.058 0.000 0.755 289 L CB -1.181 40.834 42.059 -0.073 0.000 0.889 289 L HN 0.372 nan 8.230 nan 0.000 0.432 290 N N -1.189 117.479 118.700 -0.053 0.000 2.104 290 N HA -0.264 4.477 4.740 0.000 0.000 0.190 290 N C 1.937 177.430 175.510 -0.029 0.000 1.024 290 N CA 1.271 54.298 53.050 -0.038 0.000 0.853 290 N CB -0.153 38.310 38.487 -0.040 0.000 1.008 290 N HN 0.191 nan 8.380 nan 0.000 0.424 291 R N 1.534 122.015 120.500 -0.031 0.000 2.083 291 R HA -0.090 4.250 4.340 0.000 0.000 0.237 291 R C 1.606 177.894 176.300 -0.020 0.000 1.137 291 R CA 1.419 57.505 56.100 -0.023 0.000 0.951 291 R CB -0.276 30.009 30.300 -0.024 0.000 0.851 291 R HN 0.233 nan 8.270 nan 0.000 0.434 292 E N -0.243 119.944 120.200 -0.022 0.000 2.106 292 E HA -0.096 4.254 4.350 0.000 0.000 0.192 292 E C 2.093 178.683 176.600 -0.015 0.000 0.984 292 E CA 1.240 57.630 56.400 -0.018 0.000 0.806 292 E CB -0.413 29.276 29.700 -0.019 0.000 0.750 292 E HN 0.187 nan 8.360 nan 0.000 0.458 293 V N 1.672 121.576 119.914 -0.017 0.000 2.282 293 V HA -0.299 3.821 4.120 0.000 0.000 0.249 293 V C 2.524 178.611 176.094 -0.011 0.000 1.057 293 V CA 2.286 64.578 62.300 -0.013 0.000 1.032 293 V CB -0.549 31.265 31.823 -0.014 0.000 0.645 293 V HN 0.241 nan 8.190 nan 0.000 0.447 294 E N 0.605 120.798 120.200 -0.012 0.000 2.077 294 E HA -0.259 4.091 4.350 0.000 0.000 0.193 294 E C 2.299 178.894 176.600 -0.008 0.000 0.989 294 E CA 1.814 58.209 56.400 -0.010 0.000 0.800 294 E CB -0.343 29.351 29.700 -0.010 0.000 0.746 294 E HN 0.499 nan 8.360 nan 0.000 0.452 295 R N -0.555 119.940 120.500 -0.009 0.000 2.092 295 R HA -0.046 4.294 4.340 0.000 0.000 0.231 295 R C 2.158 178.454 176.300 -0.007 0.000 1.119 295 R CA 1.257 57.353 56.100 -0.008 0.000 0.970 295 R CB -0.162 30.133 30.300 -0.008 0.000 0.864 295 R HN 0.152 nan 8.270 nan 0.000 0.440 296 V N 0.846 120.755 119.914 -0.008 0.000 2.358 296 V HA -0.194 3.927 4.120 0.000 0.000 0.246 296 V C 2.400 178.490 176.094 -0.006 0.000 1.047 296 V CA 1.868 64.164 62.300 -0.007 0.000 1.035 296 V CB -0.629 31.189 31.823 -0.008 0.000 0.658 296 V HN 0.543 nan 8.190 nan 0.000 0.452 297 A N -0.612 122.204 122.820 -0.007 0.000 1.940 297 A HA -0.240 4.080 4.320 0.000 0.000 0.219 297 A C 2.218 179.799 177.584 -0.004 0.000 1.176 297 A CA 2.076 54.109 52.037 -0.006 0.000 0.631 297 A CB -0.441 18.556 19.000 -0.006 0.000 0.814 297 A HN 0.410 nan 8.150 nan 0.000 0.446 298 M N -0.037 119.561 119.600 -0.004 0.000 2.156 298 M HA -0.079 4.401 4.480 0.000 0.000 0.264 298 M C 2.338 178.638 176.300 -0.000 0.000 1.067 298 M CA 2.087 57.386 55.300 -0.002 0.000 1.131 298 M CB -1.703 30.896 32.600 -0.002 0.000 1.368 298 M HN 0.691 nan 8.290 nan 0.000 0.416 299 T N -1.982 112.571 114.554 -0.001 0.000 3.085 299 T HA 0.187 4.537 4.350 0.000 0.000 0.263 299 T C 1.780 176.480 174.700 0.000 0.000 1.127 299 T CA 0.895 62.995 62.100 0.000 0.000 1.103 299 T CB -0.274 68.594 68.868 -0.001 0.000 0.921 299 T HN 0.253 nan 8.240 nan 0.000 0.510 300 A N 1.588 124.406 122.820 -0.003 0.000 1.930 300 A HA 0.266 4.586 4.320 0.000 0.000 0.215 300 A C 2.562 180.145 177.584 -0.002 0.000 1.176 300 A CA 1.552 53.586 52.037 -0.005 0.000 0.632 300 A CB -1.344 17.650 19.000 -0.010 0.000 0.819 300 A HN 0.675 nan 8.150 nan 0.000 0.445 301 E N -0.039 120.162 120.200 0.001 0.000 2.085 301 E HA -0.056 4.294 4.350 0.000 0.000 0.194 301 E C 2.247 178.854 176.600 0.013 0.000 0.994 301 E CA 2.156 58.560 56.400 0.006 0.000 0.801 301 E CB -1.125 28.578 29.700 0.005 0.000 0.743 301 E HN 0.960 nan 8.360 nan 0.000 0.453 302 A N -0.133 122.693 122.820 0.011 0.000 1.897 302 A HA -0.044 4.276 4.320 0.000 0.000 0.215 302 A C 2.632 180.230 177.584 0.023 0.000 1.181 302 A CA 1.532 53.578 52.037 0.015 0.000 0.620 302 A CB -1.207 17.799 19.000 0.010 0.000 0.821 302 A HN 0.832 nan 8.150 nan 0.000 0.443 303 C N -0.587 118.724 119.300 0.019 0.000 2.398 303 C HA -0.103 4.357 4.460 0.000 0.000 0.276 303 C C 2.988 178.006 174.990 0.047 0.000 1.222 303 C CA 1.870 60.903 59.018 0.025 0.000 1.746 303 C CB -1.226 26.520 27.740 0.009 0.000 2.039 303 C HN 0.508 nan 8.230 nan 0.000 0.470 304 S N -0.754 114.968 115.700 0.036 0.000 2.489 304 S HA 0.002 4.473 4.470 0.000 0.000 0.228 304 S C 2.016 176.685 174.600 0.114 0.000 0.995 304 S CA 0.512 58.749 58.200 0.062 0.000 0.934 304 S CB -0.328 62.877 63.200 0.009 0.000 0.771 304 S HN 0.634 nan 8.310 nan 0.000 0.522 305 R N 0.590 121.131 120.500 0.069 0.000 2.073 305 R HA 0.041 4.381 4.340 0.000 0.000 0.229 305 R C 2.353 178.684 176.300 0.051 0.000 1.120 305 R CA 0.825 56.958 56.100 0.055 0.000 0.967 305 R CB -0.132 30.187 30.300 0.031 0.000 0.862 305 R HN 0.265 nan 8.270 nan 0.000 0.436 306 Q N -0.213 119.620 119.800 0.055 0.000 2.079 306 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 306 Q C 2.008 178.035 176.000 0.046 0.000 0.974 306 Q CA 1.454 57.281 55.803 0.040 0.000 0.840 306 Q CB -0.507 28.255 28.738 0.039 0.000 0.898 306 Q HN 0.535 nan 8.270 nan 0.000 0.430 307 H N 0.371 119.440 119.070 -0.001 0.000 2.352 307 H HA -0.157 4.399 4.556 0.000 0.000 0.299 307 H C 1.924 177.252 175.328 -0.001 0.000 1.097 307 H CA 2.444 58.492 56.048 -0.001 0.000 1.311 307 H CB 0.226 29.987 29.762 -0.001 0.000 1.377 307 H HN 0.189 nan 8.280 nan 0.000 0.504 308 R N 1.522 121.949 120.500 -0.122 0.000 2.120 308 R HA 0.004 4.344 4.340 0.000 0.000 0.234 308 R C 2.843 179.049 176.300 -0.157 0.000 1.123 308 R CA 1.299 57.297 56.100 -0.170 0.000 0.975 308 R CB -1.255 29.049 30.300 0.008 0.000 0.866 308 R HN 0.484 nan 8.270 nan 0.000 0.446 309 L N -0.003 121.161 121.223 -0.098 0.000 2.270 309 L HA -0.010 4.330 4.340 0.000 0.000 0.210 309 L C 1.266 178.088 176.870 -0.080 0.000 1.104 309 L CA 0.934 55.733 54.840 -0.067 0.000 0.804 309 L CB -0.031 42.009 42.059 -0.032 0.000 0.937 309 L HN 0.351 nan 8.230 nan 0.000 0.450 310 D N -0.808 119.529 120.400 -0.106 0.000 2.277 310 D HA -0.137 4.503 4.640 0.000 0.000 0.209 310 D C 2.017 178.245 176.300 -0.119 0.000 0.970 310 D CA 0.533 54.481 54.000 -0.086 0.000 0.874 310 D CB 0.183 40.951 40.800 -0.053 0.000 0.982 310 D HN 0.167 nan 8.370 nan 0.000 0.504 311 Q N 1.255 120.919 119.800 -0.226 0.000 2.170 311 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 311 Q C 1.671 177.596 176.000 -0.124 0.000 0.976 311 Q CA 2.278 57.948 55.803 -0.222 0.000 0.858 311 Q CB -0.311 28.177 28.738 -0.416 0.000 0.907 311 Q HN 0.363 nan 8.270 nan 0.000 0.433 312 D N -0.197 120.137 120.400 -0.110 0.000 2.249 312 D HA -0.038 4.602 4.640 0.000 0.000 0.205 312 D C 1.708 177.980 176.300 -0.047 0.000 0.962 312 D CA 0.904 54.865 54.000 -0.066 0.000 0.860 312 D CB -0.247 40.518 40.800 -0.058 0.000 0.955 312 D HN 0.312 nan 8.370 nan 0.000 0.505 313 K N -0.590 119.781 120.400 -0.049 0.000 2.076 313 K HA 0.112 4.432 4.320 0.000 0.000 0.204 313 K C 2.264 178.847 176.600 -0.029 0.000 1.051 313 K CA 0.520 56.787 56.287 -0.034 0.000 0.949 313 K CB -0.103 32.378 32.500 -0.031 0.000 0.726 313 K HN 0.341 nan 8.250 nan 0.000 0.443 314 I N 1.437 121.987 120.570 -0.034 0.000 2.163 314 I HA -0.315 3.855 4.170 0.000 0.000 0.243 314 I C 2.073 178.178 176.117 -0.021 0.000 1.085 314 I CA 1.539 62.824 61.300 -0.025 0.000 1.347 314 I CB -0.180 37.804 38.000 -0.026 0.000 1.044 314 I HN 0.215 nan 8.210 nan 0.000 0.408 315 E N 0.512 120.696 120.200 -0.026 0.000 2.118 315 E HA -0.233 4.117 4.350 0.000 0.000 0.195 315 E C 2.288 178.879 176.600 -0.015 0.000 0.992 315 E CA 1.247 57.636 56.400 -0.019 0.000 0.804 315 E CB -0.174 29.512 29.700 -0.022 0.000 0.741 315 E HN 0.556 nan 8.360 nan 0.000 0.458 316 A N 0.860 123.669 122.820 -0.017 0.000 1.897 316 A HA -0.114 4.206 4.320 0.000 0.000 0.215 316 A C 2.133 179.711 177.584 -0.011 0.000 1.181 316 A CA 0.772 52.801 52.037 -0.014 0.000 0.620 316 A CB -0.468 18.522 19.000 -0.015 0.000 0.821 316 A HN 0.131 nan 8.150 nan 0.000 0.443 317 L N 0.254 121.470 121.223 -0.011 0.000 1.994 317 L HA -0.202 4.138 4.340 0.000 0.000 0.208 317 L C 3.122 179.988 176.870 -0.007 0.000 1.071 317 L CA 1.846 56.681 54.840 -0.008 0.000 0.745 317 L CB -0.494 41.560 42.059 -0.008 0.000 0.892 317 L HN 0.636 nan 8.230 nan 0.000 0.431 318 S N -1.800 113.896 115.700 -0.007 0.000 2.400 318 S HA -0.220 4.250 4.470 0.000 0.000 0.232 318 S C 2.127 176.725 174.600 -0.004 0.000 1.025 318 S CA 1.683 59.880 58.200 -0.005 0.000 0.993 318 S CB -0.339 62.858 63.200 -0.004 0.000 0.808 318 S HN 0.350 nan 8.310 nan 0.000 0.478 319 S N 1.288 116.984 115.700 -0.005 0.000 2.371 319 S HA 0.055 4.526 4.470 0.000 0.000 0.224 319 S C 1.862 176.459 174.600 -0.004 0.000 1.029 319 S CA 1.005 59.203 58.200 -0.005 0.000 0.978 319 S CB -0.299 62.897 63.200 -0.006 0.000 0.833 319 S HN 0.677 nan 8.310 nan 0.000 0.466 320 K N 0.347 120.744 120.400 -0.005 0.000 2.217 320 K HA 0.072 4.393 4.320 0.000 0.000 0.202 320 K C 1.856 178.454 176.600 -0.003 0.000 1.051 320 K CA 0.821 57.106 56.287 -0.004 0.000 0.952 320 K CB -0.058 32.439 32.500 -0.005 0.000 0.736 320 K HN 0.207 nan 8.250 nan 0.000 0.453 321 V N 1.346 121.258 119.914 -0.003 0.000 2.488 321 V HA -0.206 3.914 4.120 0.000 0.000 0.246 321 V C 2.405 178.498 176.094 -0.002 0.000 1.046 321 V CA 1.477 63.775 62.300 -0.002 0.000 1.053 321 V CB -0.256 31.566 31.823 -0.002 0.000 0.679 321 V HN 0.349 nan 8.190 nan 0.000 0.458 322 Q N 0.021 119.820 119.800 -0.002 0.000 2.050 322 Q HA -0.328 4.012 4.340 0.000 0.000 0.202 322 Q C 2.335 178.334 176.000 -0.001 0.000 0.980 322 Q CA 2.373 58.175 55.803 -0.001 0.000 0.840 322 Q CB -0.147 28.590 28.738 -0.001 0.000 0.898 322 Q HN 0.677 nan 8.270 nan 0.000 0.424 323 Q N 0.455 120.254 119.800 -0.002 0.000 2.112 323 Q HA -0.197 4.144 4.340 0.000 0.000 0.206 323 Q C 1.859 177.858 176.000 -0.001 0.000 0.987 323 Q CA 1.951 57.753 55.803 -0.002 0.000 0.858 323 Q CB -0.429 28.308 28.738 -0.002 0.000 0.905 323 Q HN 0.536 nan 8.270 nan 0.000 0.420 324 L N -0.002 121.220 121.223 -0.002 0.000 1.994 324 L HA -0.179 4.161 4.340 0.000 0.000 0.208 324 L C 2.524 179.393 176.870 -0.001 0.000 1.071 324 L CA 1.875 56.714 54.840 -0.001 0.000 0.745 324 L CB -0.670 41.388 42.059 -0.001 0.000 0.892 324 L HN 0.351 nan 8.230 nan 0.000 0.431 325 E N 0.090 120.290 120.200 -0.001 0.000 2.114 325 E HA -0.290 4.060 4.350 0.000 0.000 0.199 325 E C 2.316 178.916 176.600 -0.001 0.000 1.008 325 E CA 1.427 57.827 56.400 -0.001 0.000 0.810 325 E CB -0.192 29.508 29.700 -0.000 0.000 0.739 325 E HN 0.389 nan 8.360 nan 0.000 0.456 326 R N 0.401 120.901 120.500 -0.001 0.000 2.096 326 R HA -0.062 4.278 4.340 0.000 0.000 0.235 326 R C 2.532 178.831 176.300 -0.001 0.000 1.127 326 R CA 1.171 57.271 56.100 -0.001 0.000 0.968 326 R CB -0.144 30.155 30.300 -0.001 0.000 0.861 326 R HN -0.019 nan 8.270 nan 0.000 0.440 327 S N 0.530 116.230 115.700 -0.001 0.000 2.440 327 S HA -0.090 4.380 4.470 0.000 0.000 0.238 327 S C 1.653 176.252 174.600 -0.001 0.000 1.010 327 S CA 1.374 59.573 58.200 -0.001 0.000 0.972 327 S CB -0.041 63.158 63.200 -0.001 0.000 0.774 327 S HN 0.514 nan 8.310 nan 0.000 0.501 328 I N -3.554 117.016 120.570 -0.001 0.000 4.442 328 I HA 0.510 4.680 4.170 0.000 0.000 0.331 328 I C 0.569 176.686 176.117 -0.000 0.000 1.364 328 I CA -0.025 61.275 61.300 -0.000 0.000 1.207 328 I CB 0.196 38.196 38.000 -0.000 0.000 1.298 328 I HN 0.196 nan 8.210 nan 0.000 0.463 329 G N 0.000 108.800 108.800 -0.000 0.000 5.446 329 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 329 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 329 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 329 G HN 0.000 nan 8.290 nan 0.000 0.925