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 1am9_1_D DATA FIRST_RESID 319 DATA SEQUENCE QSRGEKRTAH NAIEKRYRSS INDKIIELKD LVVGTEAKLN KSAVLRKAID DATA SEQUENCE YIRFLQHSNQ KLKQENLSLR TAVHKS 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 319 Q HA 0.000 nan 4.340 nan 0.000 0.000 319 Q C 0.000 176.002 176.000 0.004 0.000 0.000 319 Q CA 0.000 55.806 55.803 0.005 0.000 0.000 319 Q CB 0.000 28.740 28.738 0.004 0.000 0.000 320 S N 0.466 116.169 115.700 0.005 0.000 2.589 320 S HA 0.628 5.098 4.470 -0.000 0.000 0.265 320 S C 1.668 176.270 174.600 0.003 0.000 1.342 320 S CA 0.884 59.086 58.200 0.003 0.000 1.005 320 S CB 0.275 63.478 63.200 0.004 0.000 0.909 320 S HN 1.546 nan 8.310 nan 0.000 0.555 321 R N 1.035 121.536 120.500 0.001 0.000 2.082 321 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 321 R C 2.575 178.878 176.300 0.005 0.000 1.136 321 R CA 2.502 58.601 56.100 -0.001 0.000 0.935 321 R CB -1.951 28.347 30.300 -0.003 0.000 0.842 321 R HN 1.278 nan 8.270 nan 0.000 0.430 322 G N 0.655 109.459 108.800 0.007 0.000 2.450 322 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 322 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 322 G C 1.612 176.521 174.900 0.015 0.000 1.130 322 G CA 0.878 45.984 45.100 0.011 0.000 0.760 322 G HN 0.702 nan 8.290 nan 0.000 0.557 323 E N 0.263 120.471 120.200 0.013 0.000 2.107 323 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 323 E C 2.999 179.613 176.600 0.022 0.000 0.982 323 E CA 1.224 57.633 56.400 0.016 0.000 0.809 323 E CB -0.078 29.629 29.700 0.012 0.000 0.756 323 E HN 0.538 nan 8.360 nan 0.000 0.459 324 K N 1.435 121.847 120.400 0.020 0.000 2.155 324 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 324 K C 1.929 178.557 176.600 0.046 0.000 1.052 324 K CA 0.704 57.007 56.287 0.027 0.000 0.948 324 K CB -0.343 32.162 32.500 0.008 0.000 0.728 324 K HN -0.092 nan 8.250 nan 0.000 0.448 325 R N 0.190 120.712 120.500 0.037 0.000 2.066 325 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 325 R C 2.506 178.847 176.300 0.069 0.000 1.131 325 R CA 1.886 58.017 56.100 0.052 0.000 0.955 325 R CB -0.730 29.590 30.300 0.032 0.000 0.851 325 R HN 0.548 nan 8.270 nan 0.000 0.432 326 T N 1.281 115.862 114.554 0.046 0.000 2.746 326 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 326 T C 1.891 176.617 174.700 0.044 0.000 1.039 326 T CA 1.560 63.683 62.100 0.039 0.000 1.142 326 T CB -0.238 68.646 68.868 0.026 0.000 0.866 326 T HN 0.361 nan 8.240 nan 0.000 0.444 327 A N 1.136 123.987 122.820 0.051 0.000 1.877 327 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 327 A C 2.174 179.797 177.584 0.066 0.000 1.186 327 A CA 1.656 53.723 52.037 0.050 0.000 0.620 327 A CB -1.001 18.032 19.000 0.054 0.000 0.822 327 A HN 0.635 nan 8.150 nan 0.000 0.443 328 H N -0.317 118.756 119.070 0.005 0.000 2.457 328 H HA -0.084 4.472 4.556 -0.000 0.000 0.294 328 H C 1.655 176.991 175.328 0.013 0.000 1.064 328 H CA 1.350 57.401 56.048 0.004 0.000 1.330 328 H CB 0.060 29.820 29.762 -0.003 0.000 1.395 328 H HN 0.399 nan 8.280 nan 0.000 0.541 329 N N 0.711 119.448 118.700 0.062 0.000 2.166 329 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 329 N C 1.965 177.461 175.510 -0.023 0.000 1.019 329 N CA 1.185 54.249 53.050 0.024 0.000 0.856 329 N CB -0.388 38.122 38.487 0.039 0.000 0.993 329 N HN 0.384 nan 8.380 nan 0.000 0.426 330 A N 0.358 123.163 122.820 -0.025 0.000 2.015 330 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 330 A C 2.252 179.799 177.584 -0.062 0.000 1.163 330 A CA 0.611 52.630 52.037 -0.030 0.000 0.646 330 A CB -0.377 18.614 19.000 -0.015 0.000 0.806 330 A HN 0.220 nan 8.150 nan 0.000 0.448 331 I N -0.736 119.751 120.570 -0.139 0.000 2.406 331 I HA -0.171 3.999 4.170 -0.000 0.000 0.249 331 I C 2.334 178.345 176.117 -0.176 0.000 1.122 331 I CA 1.084 62.264 61.300 -0.199 0.000 1.431 331 I CB -0.258 37.515 38.000 -0.379 0.000 1.087 331 I HN 0.393 nan 8.210 nan 0.000 0.424 332 E N 0.815 120.890 120.200 -0.207 0.000 2.106 332 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 332 E C 2.060 178.698 176.600 0.063 0.000 0.984 332 E CA 0.903 57.282 56.400 -0.035 0.000 0.806 332 E CB -0.020 29.674 29.700 -0.009 0.000 0.750 332 E HN 0.321 nan 8.360 nan 0.000 0.458 333 K N 1.405 121.812 120.400 0.011 0.000 2.097 333 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 333 K C 2.263 178.868 176.600 0.007 0.000 1.050 333 K CA 0.894 57.187 56.287 0.010 0.000 0.938 333 K CB 0.052 32.551 32.500 -0.002 0.000 0.718 333 K HN -0.070 nan 8.250 nan 0.000 0.442 334 R N -0.204 120.303 120.500 0.011 0.000 2.082 334 R HA -0.237 4.103 4.340 -0.000 0.000 0.234 334 R C 2.312 178.637 176.300 0.042 0.000 1.136 334 R CA 2.024 58.134 56.100 0.016 0.000 0.935 334 R CB -0.677 29.631 30.300 0.013 0.000 0.842 334 R HN 0.318 nan 8.270 nan 0.000 0.430 335 Y N 1.445 121.714 120.300 -0.051 0.000 2.053 335 Y HA -0.264 4.286 4.550 -0.000 0.000 0.277 335 Y C 2.284 178.170 175.900 -0.023 0.000 1.159 335 Y CA 2.109 60.187 58.100 -0.036 0.000 1.125 335 Y CB -0.410 38.024 38.460 -0.043 0.000 0.969 335 Y HN 0.046 nan 8.280 nan 0.000 0.492 336 R N -0.293 120.076 120.500 -0.218 0.000 2.117 336 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 336 R C 2.304 178.464 176.300 -0.235 0.000 1.143 336 R CA 1.718 57.632 56.100 -0.310 0.000 0.968 336 R CB -0.558 29.683 30.300 -0.098 0.000 0.863 336 R HN 0.323 nan 8.270 nan 0.000 0.444 337 S N 0.384 116.004 115.700 -0.134 0.000 2.453 337 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 337 S C 1.975 176.515 174.600 -0.100 0.000 1.005 337 S CA 1.127 59.271 58.200 -0.094 0.000 0.949 337 S CB 0.044 63.213 63.200 -0.051 0.000 0.774 337 S HN 0.467 nan 8.310 nan 0.000 0.510 338 S N 1.638 117.263 115.700 -0.124 0.000 2.423 338 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 338 S C 1.636 176.167 174.600 -0.115 0.000 1.014 338 S CA 0.660 58.805 58.200 -0.091 0.000 0.965 338 S CB -0.477 62.691 63.200 -0.053 0.000 0.785 338 S HN 0.514 nan 8.310 nan 0.000 0.495 339 I N 1.431 121.886 120.570 -0.192 0.000 2.556 339 I HA -0.014 4.156 4.170 -0.000 0.000 0.251 339 I C 2.233 178.284 176.117 -0.110 0.000 1.105 339 I CA 0.507 61.707 61.300 -0.166 0.000 1.436 339 I CB -0.405 37.439 38.000 -0.259 0.000 1.139 339 I HN 0.233 nan 8.210 nan 0.000 0.438 340 N N 1.223 119.856 118.700 -0.113 0.000 2.120 340 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 340 N C 1.349 176.827 175.510 -0.053 0.000 1.024 340 N CA 1.457 54.463 53.050 -0.074 0.000 0.852 340 N CB -0.488 37.957 38.487 -0.070 0.000 1.003 340 N HN 0.261 nan 8.380 nan 0.000 0.424 341 D N 0.824 121.193 120.400 -0.052 0.000 2.182 341 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 341 D C 1.683 177.965 176.300 -0.029 0.000 0.986 341 D CA 1.033 55.012 54.000 -0.035 0.000 0.847 341 D CB -0.015 40.766 40.800 -0.033 0.000 0.942 341 D HN 0.341 nan 8.370 nan 0.000 0.467 342 K N -0.252 120.128 120.400 -0.034 0.000 2.186 342 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 342 K C 2.146 178.734 176.600 -0.019 0.000 1.052 342 K CA 0.243 56.515 56.287 -0.024 0.000 0.965 342 K CB 0.251 32.735 32.500 -0.026 0.000 0.746 342 K HN 0.134 nan 8.250 nan 0.000 0.457 343 I N 0.938 121.492 120.570 -0.027 0.000 2.315 343 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 343 I C 2.025 178.133 176.117 -0.016 0.000 1.117 343 I CA 1.142 62.430 61.300 -0.020 0.000 1.404 343 I CB -0.170 37.814 38.000 -0.027 0.000 1.071 343 I HN 0.112 nan 8.210 nan 0.000 0.419 344 I N 0.637 121.196 120.570 -0.019 0.000 2.286 344 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 344 I C 2.441 178.552 176.117 -0.010 0.000 1.115 344 I CA 1.413 62.703 61.300 -0.016 0.000 1.392 344 I CB -0.322 37.668 38.000 -0.018 0.000 1.065 344 I HN 0.246 nan 8.210 nan 0.000 0.418 345 E N 0.670 120.865 120.200 -0.008 0.000 2.047 345 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 345 E C 2.357 178.961 176.600 0.007 0.000 0.987 345 E CA 1.115 57.515 56.400 -0.000 0.000 0.799 345 E CB -0.090 29.610 29.700 0.000 0.000 0.752 345 E HN 0.475 nan 8.360 nan 0.000 0.449 346 L N 1.049 122.276 121.223 0.007 0.000 2.131 346 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 346 L C 2.652 179.528 176.870 0.009 0.000 1.092 346 L CA 1.059 55.910 54.840 0.018 0.000 0.759 346 L CB -0.297 41.772 42.059 0.017 0.000 0.903 346 L HN 0.086 nan 8.230 nan 0.000 0.435 347 K N 0.292 120.690 120.400 -0.004 0.000 2.002 347 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 347 K C 1.575 178.164 176.600 -0.018 0.000 1.048 347 K CA 1.919 58.197 56.287 -0.015 0.000 0.930 347 K CB -0.035 32.454 32.500 -0.017 0.000 0.714 347 K HN 0.193 nan 8.250 nan 0.000 0.438 348 D N 0.942 121.336 120.400 -0.011 0.000 2.221 348 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 348 D C 1.853 178.148 176.300 -0.009 0.000 0.982 348 D CA 0.870 54.864 54.000 -0.011 0.000 0.857 348 D CB -0.002 40.795 40.800 -0.005 0.000 0.934 348 D HN 0.291 nan 8.370 nan 0.000 0.475 349 L N 0.136 121.361 121.223 0.004 0.000 2.209 349 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 349 L C 2.347 179.196 176.870 -0.034 0.000 1.094 349 L CA 0.547 55.401 54.840 0.023 0.000 0.790 349 L CB -0.037 42.071 42.059 0.080 0.000 0.932 349 L HN 0.041 nan 8.230 nan 0.000 0.447 350 V N -3.351 116.525 119.914 -0.064 0.000 2.949 350 V HA 0.035 4.155 4.120 -0.000 0.000 0.245 350 V C 1.654 177.655 176.094 -0.155 0.000 1.086 350 V CA 0.855 63.059 62.300 -0.161 0.000 1.097 350 V CB 0.435 32.186 31.823 -0.119 0.000 0.762 350 V HN 0.224 nan 8.190 nan 0.000 0.470 351 V N -2.587 117.271 119.914 -0.094 0.000 3.398 351 V HA 0.836 4.956 4.120 -0.000 0.000 0.298 351 V C 0.933 176.992 176.094 -0.059 0.000 1.496 351 V CA 0.140 62.391 62.300 -0.082 0.000 1.044 351 V CB -0.667 31.116 31.823 -0.066 0.000 0.880 351 V HN 1.453 nan 8.190 nan 0.000 0.443 352 G N 0.843 109.613 108.800 -0.049 0.000 0.000 352 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.000 352 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.000 352 G C 0.263 175.147 174.900 -0.026 0.000 0.000 352 G CA 0.115 45.195 45.100 -0.034 0.000 0.000 352 G HN 0.404 nan 8.290 nan 0.000 0.000 353 T N 0.135 114.677 114.554 -0.020 0.000 2.942 353 T HA 0.057 4.407 4.350 -0.000 0.000 0.265 353 T C 2.086 176.776 174.700 -0.017 0.000 1.062 353 T CA 1.946 64.036 62.100 -0.017 0.000 1.139 353 T CB -0.142 68.719 68.868 -0.013 0.000 0.883 353 T HN 0.522 nan 8.240 nan 0.000 0.468 354 E N 0.919 121.108 120.200 -0.018 0.000 2.216 354 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 354 E C 1.176 177.765 176.600 -0.019 0.000 0.988 354 E CA 0.025 56.415 56.400 -0.017 0.000 0.834 354 E CB 0.068 29.758 29.700 -0.017 0.000 0.772 354 E HN 0.424 nan 8.360 nan 0.000 0.479 355 A N 1.570 124.376 122.820 -0.023 0.000 2.346 355 A HA 0.185 4.505 4.320 -0.000 0.000 0.255 355 A C 0.159 177.729 177.584 -0.022 0.000 1.113 355 A CA 0.222 52.244 52.037 -0.024 0.000 0.798 355 A CB 0.457 19.438 19.000 -0.031 0.000 1.073 355 A HN -0.056 nan 8.150 nan 0.000 0.502 356 K N -0.467 119.920 120.400 -0.022 0.000 2.471 356 K HA 0.586 4.906 4.320 -0.000 0.000 0.252 356 K C -2.053 174.534 176.600 -0.021 0.000 0.938 356 K CA -0.474 55.801 56.287 -0.019 0.000 0.796 356 K CB 1.844 34.334 32.500 -0.016 0.000 1.161 356 K HN 0.469 nan 8.250 nan 0.000 0.425 357 L N 3.560 124.771 121.223 -0.021 0.000 2.482 357 L HA 0.335 4.675 4.340 -0.000 0.000 0.263 357 L C -1.075 175.784 176.870 -0.018 0.000 0.957 357 L CA -0.565 54.262 54.840 -0.021 0.000 0.836 357 L CB 1.762 43.805 42.059 -0.026 0.000 1.324 357 L HN 0.659 nan 8.230 nan 0.000 0.406 358 N N 3.360 122.050 118.700 -0.016 0.000 2.415 358 N HA 0.048 4.788 4.740 -0.000 0.000 0.248 358 N C 0.352 175.854 175.510 -0.014 0.000 1.271 358 N CA -0.096 52.945 53.050 -0.014 0.000 0.913 358 N CB 0.877 39.357 38.487 -0.012 0.000 1.129 358 N HN 0.709 nan 8.380 nan 0.000 0.444 359 K N 0.429 120.820 120.400 -0.014 0.000 2.059 359 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 359 K C 2.093 178.687 176.600 -0.010 0.000 1.050 359 K CA 2.314 58.592 56.287 -0.014 0.000 0.927 359 K CB -0.317 32.172 32.500 -0.017 0.000 0.714 359 K HN 0.793 nan 8.250 nan 0.000 0.447 360 S N 0.713 116.408 115.700 -0.008 0.000 2.419 360 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 360 S C 2.170 176.768 174.600 -0.004 0.000 1.016 360 S CA 0.980 59.178 58.200 -0.005 0.000 0.974 360 S CB -0.176 63.023 63.200 -0.003 0.000 0.786 360 S HN 0.326 nan 8.310 nan 0.000 0.492 361 A N 1.092 123.907 122.820 -0.008 0.000 1.970 361 A HA 0.259 4.579 4.320 -0.000 0.000 0.216 361 A C 2.332 179.909 177.584 -0.012 0.000 1.170 361 A CA 1.020 53.050 52.037 -0.011 0.000 0.645 361 A CB -0.812 18.179 19.000 -0.015 0.000 0.816 361 A HN 0.426 nan 8.150 nan 0.000 0.447 362 V N 0.507 120.414 119.914 -0.012 0.000 2.261 362 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 362 V C 2.589 178.683 176.094 0.000 0.000 1.047 362 V CA 2.095 64.389 62.300 -0.011 0.000 1.015 362 V CB -0.838 30.979 31.823 -0.011 0.000 0.642 362 V HN 0.583 nan 8.190 nan 0.000 0.446 363 L N -0.247 120.977 121.223 0.002 0.000 2.012 363 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 363 L C 2.756 179.635 176.870 0.016 0.000 1.073 363 L CA 1.920 56.766 54.840 0.010 0.000 0.748 363 L CB -0.800 41.263 42.059 0.006 0.000 0.891 363 L HN 0.288 nan 8.230 nan 0.000 0.431 364 R N 1.131 121.637 120.500 0.010 0.000 2.096 364 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 364 R C 2.104 178.417 176.300 0.021 0.000 1.139 364 R CA 1.776 57.885 56.100 0.014 0.000 0.952 364 R CB -0.428 29.876 30.300 0.006 0.000 0.854 364 R HN 0.257 nan 8.270 nan 0.000 0.436 365 K N -0.410 119.996 120.400 0.010 0.000 2.026 365 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 365 K C 2.092 178.729 176.600 0.062 0.000 1.048 365 K CA 1.473 57.765 56.287 0.008 0.000 0.929 365 K CB -0.276 32.204 32.500 -0.034 0.000 0.713 365 K HN 0.292 nan 8.250 nan 0.000 0.439 366 A N 1.433 124.293 122.820 0.066 0.000 1.940 366 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 366 A C 2.105 179.756 177.584 0.111 0.000 1.176 366 A CA 1.342 53.447 52.037 0.114 0.000 0.631 366 A CB -0.615 18.428 19.000 0.072 0.000 0.814 366 A HN 0.188 nan 8.150 nan 0.000 0.446 367 I N -0.180 120.432 120.570 0.069 0.000 2.179 367 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 367 I C 1.723 177.883 176.117 0.071 0.000 1.088 367 I CA 1.577 62.909 61.300 0.052 0.000 1.357 367 I CB -0.425 37.596 38.000 0.035 0.000 1.051 367 I HN 0.261 nan 8.210 nan 0.000 0.409 368 D N -0.278 120.177 120.400 0.091 0.000 2.224 368 D HA -0.185 4.455 4.640 -0.000 0.000 0.205 368 D C 1.905 178.335 176.300 0.217 0.000 0.965 368 D CA 1.030 55.101 54.000 0.117 0.000 0.852 368 D CB -0.169 40.682 40.800 0.084 0.000 0.947 368 D HN 0.302 nan 8.370 nan 0.000 0.494 369 Y N 1.572 121.903 120.300 0.051 0.000 2.163 369 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 369 Y C 2.190 178.170 175.900 0.133 0.000 1.136 369 Y CA 0.626 58.785 58.100 0.097 0.000 1.147 369 Y CB -0.590 37.895 38.460 0.042 0.000 0.987 369 Y HN -0.122 nan 8.280 nan 0.000 0.509 370 I N -0.114 120.478 120.570 0.037 0.000 2.163 370 I HA -0.382 3.788 4.170 -0.000 0.000 0.243 370 I C 2.529 178.582 176.117 -0.106 0.000 1.085 370 I CA 1.668 62.913 61.300 -0.092 0.000 1.347 370 I CB -0.361 37.611 38.000 -0.046 0.000 1.044 370 I HN 0.132 nan 8.210 nan 0.000 0.408 371 R N -0.118 120.346 120.500 -0.060 0.000 2.081 371 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 371 R C 2.355 178.531 176.300 -0.206 0.000 1.131 371 R CA 1.706 57.696 56.100 -0.182 0.000 0.960 371 R CB -0.585 29.653 30.300 -0.103 0.000 0.856 371 R HN 0.295 nan 8.270 nan 0.000 0.436 372 F N 1.642 121.533 119.950 -0.100 0.000 2.102 372 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 372 F C 1.852 177.617 175.800 -0.059 0.000 1.105 372 F CA 1.436 59.427 58.000 -0.015 0.000 1.239 372 F CB -0.232 38.827 39.000 0.099 0.000 0.991 372 F HN -0.116 nan 8.300 nan 0.000 0.474 373 L N -0.043 121.026 121.223 -0.256 0.000 2.093 373 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 373 L C 2.603 179.296 176.870 -0.296 0.000 1.085 373 L CA 1.419 56.051 54.840 -0.345 0.000 0.755 373 L CB -0.835 41.035 42.059 -0.315 0.000 0.904 373 L HN 0.239 nan 8.230 nan 0.000 0.435 374 Q N -0.690 118.947 119.800 -0.272 0.000 2.061 374 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 374 Q C 2.112 178.011 176.000 -0.167 0.000 0.984 374 Q CA 1.991 57.656 55.803 -0.231 0.000 0.846 374 Q CB -0.184 28.381 28.738 -0.288 0.000 0.902 374 Q HN 0.647 nan 8.270 nan 0.000 0.421 375 H N -1.221 117.748 119.070 -0.168 0.000 2.395 375 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 375 H C 2.442 177.640 175.328 -0.216 0.000 1.070 375 H CA 0.759 56.711 56.048 -0.160 0.000 1.356 375 H CB 0.139 29.827 29.762 -0.124 0.000 1.401 375 H HN 0.123 nan 8.280 nan 0.000 0.524 376 S N 0.506 116.052 115.700 -0.257 0.000 2.359 376 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 376 S C 1.960 176.465 174.600 -0.158 0.000 1.035 376 S CA 1.581 59.603 58.200 -0.297 0.000 1.018 376 S CB -0.127 62.745 63.200 -0.548 0.000 0.876 376 S HN 0.402 nan 8.310 nan 0.000 0.448 377 N N 1.184 119.795 118.700 -0.148 0.000 2.120 377 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 377 N C 1.837 177.314 175.510 -0.055 0.000 1.024 377 N CA 1.098 54.093 53.050 -0.090 0.000 0.852 377 N CB -0.669 37.764 38.487 -0.091 0.000 1.003 377 N HN 0.610 nan 8.380 nan 0.000 0.424 378 Q N 0.628 120.406 119.800 -0.037 0.000 2.084 378 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 378 Q C 1.731 177.718 176.000 -0.022 0.000 0.978 378 Q CA 1.137 56.932 55.803 -0.013 0.000 0.844 378 Q CB 0.157 28.912 28.738 0.028 0.000 0.898 378 Q HN 0.116 nan 8.270 nan 0.000 0.426 379 K N 0.424 120.805 120.400 -0.031 0.000 2.057 379 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 379 K C 2.127 178.709 176.600 -0.031 0.000 1.049 379 K CA 0.886 57.152 56.287 -0.035 0.000 0.931 379 K CB -0.243 32.231 32.500 -0.044 0.000 0.714 379 K HN 0.269 nan 8.250 nan 0.000 0.440 380 L N 0.799 122.000 121.223 -0.036 0.000 2.141 380 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 380 L C 2.355 179.212 176.870 -0.022 0.000 1.094 380 L CA 1.312 56.135 54.840 -0.028 0.000 0.763 380 L CB -0.150 41.890 42.059 -0.031 0.000 0.908 380 L HN 0.096 nan 8.230 nan 0.000 0.437 381 K N -0.892 119.493 120.400 -0.024 0.000 2.062 381 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 381 K C 2.221 178.811 176.600 -0.016 0.000 1.051 381 K CA 0.982 57.257 56.287 -0.019 0.000 0.941 381 K CB -0.032 32.456 32.500 -0.019 0.000 0.719 381 K HN 0.087 nan 8.250 nan 0.000 0.440 382 Q N 1.001 120.790 119.800 -0.017 0.000 2.061 382 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 382 Q C 1.835 177.827 176.000 -0.014 0.000 0.984 382 Q CA 1.643 57.436 55.803 -0.016 0.000 0.846 382 Q CB -0.118 28.608 28.738 -0.020 0.000 0.902 382 Q HN 0.290 nan 8.270 nan 0.000 0.421 383 E N -0.323 119.868 120.200 -0.015 0.000 2.038 383 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 383 E C 1.449 178.043 176.600 -0.010 0.000 1.000 383 E CA 1.228 57.621 56.400 -0.012 0.000 0.803 383 E CB -0.007 29.686 29.700 -0.012 0.000 0.750 383 E HN 0.320 nan 8.360 nan 0.000 0.448 384 N N 0.449 119.143 118.700 -0.010 0.000 2.289 384 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 384 N C 1.583 177.088 175.510 -0.008 0.000 1.016 384 N CA 0.495 53.540 53.050 -0.009 0.000 0.872 384 N CB -0.222 38.259 38.487 -0.010 0.000 0.973 384 N HN 0.146 nan 8.380 nan 0.000 0.433 385 L N 0.704 121.921 121.223 -0.009 0.000 1.988 385 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 385 L C 2.049 178.915 176.870 -0.007 0.000 1.071 385 L CA 1.558 56.393 54.840 -0.008 0.000 0.744 385 L CB -1.023 41.030 42.059 -0.009 0.000 0.893 385 L HN 0.021 nan 8.230 nan 0.000 0.433 386 S N -0.182 115.514 115.700 -0.007 0.000 2.359 386 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 386 S C 2.007 176.604 174.600 -0.005 0.000 1.038 386 S CA 1.871 60.067 58.200 -0.006 0.000 1.051 386 S CB -0.792 62.404 63.200 -0.007 0.000 0.944 386 S HN 0.420 nan 8.310 nan 0.000 0.433 387 L N 0.806 122.026 121.223 -0.005 0.000 2.089 387 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 387 L C 2.850 179.718 176.870 -0.004 0.000 1.079 387 L CA 1.430 56.267 54.840 -0.004 0.000 0.758 387 L CB -0.372 41.685 42.059 -0.004 0.000 0.891 387 L HN 0.256 nan 8.230 nan 0.000 0.433 388 R N -0.926 119.571 120.500 -0.004 0.000 2.073 388 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 388 R C 2.230 178.528 176.300 -0.004 0.000 1.120 388 R CA 1.787 57.885 56.100 -0.004 0.000 0.967 388 R CB -0.143 30.154 30.300 -0.005 0.000 0.862 388 R HN 0.281 nan 8.270 nan 0.000 0.436 389 T N 0.364 114.915 114.554 -0.004 0.000 2.904 389 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 389 T C 1.705 176.403 174.700 -0.003 0.000 1.059 389 T CA 1.026 63.123 62.100 -0.004 0.000 1.137 389 T CB -0.061 68.805 68.868 -0.004 0.000 0.879 389 T HN 0.352 nan 8.240 nan 0.000 0.467 390 A N 1.186 124.004 122.820 -0.003 0.000 1.877 390 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 390 A C 2.554 180.136 177.584 -0.002 0.000 1.186 390 A CA 1.290 53.325 52.037 -0.003 0.000 0.620 390 A CB -1.140 17.859 19.000 -0.003 0.000 0.822 390 A HN 0.320 nan 8.150 nan 0.000 0.443 391 V N 0.044 119.956 119.914 -0.002 0.000 2.278 391 V HA -0.368 3.752 4.120 -0.000 0.000 0.251 391 V C 2.852 178.945 176.094 -0.002 0.000 1.062 391 V CA 3.141 65.440 62.300 -0.002 0.000 1.038 391 V CB -1.773 30.049 31.823 -0.002 0.000 0.646 391 V HN 0.906 nan 8.190 nan 0.000 0.447 392 H N -0.507 118.562 119.070 -0.002 0.000 2.267 392 H HA -0.042 4.514 4.556 -0.000 0.000 0.297 392 H C 1.906 177.233 175.328 -0.002 0.000 1.080 392 H CA 2.237 58.284 56.048 -0.002 0.000 1.278 392 H CB -0.793 28.968 29.762 -0.002 0.000 1.365 392 H HN 0.598 nan 8.280 nan 0.000 0.489 393 K N 1.028 121.427 120.400 -0.002 0.000 3.233 393 K HA 0.673 4.993 4.320 -0.000 0.000 0.283 393 K C 0.584 177.183 176.600 -0.002 0.000 1.209 393 K CA 0.967 57.253 56.287 -0.002 0.000 1.197 393 K CB -1.716 30.783 32.500 -0.002 0.000 1.431 393 K HN 1.574 nan 8.250 nan 0.000 0.326 394 S N 0.000 115.699 115.700 -0.001 0.000 2.498 394 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 394 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 394 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 394 S HN 0.000 nan 8.310 nan 0.000 0.517