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 2qa7_1_A DATA FIRST_RESID 371 DATA SEQUENCE DEKDHLIERL YREISGLKAQ LENMKTESQR VVLQLKGHVS ELEADLAEQQ DATA SEQUENCE HLRQQAADDC EFLRAELDEL RRQREDTEKA QRSLSEIERK AQANEQRYS 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 371 D HA 0.000 nan 4.640 nan 0.000 0.175 371 D C 0.000 176.199 176.300 -0.169 0.000 2.045 371 D CA 0.000 53.930 54.000 -0.117 0.000 0.868 371 D CB 0.000 40.739 40.800 -0.103 0.000 0.688 372 E N 1.323 121.478 120.200 -0.076 0.000 2.219 372 E HA -0.154 4.196 4.350 0.000 0.000 0.198 372 E C 1.710 178.309 176.600 -0.003 0.000 0.998 372 E CA 1.018 57.419 56.400 0.000 0.000 0.818 372 E CB 0.115 29.841 29.700 0.044 0.000 0.741 372 E HN 0.300 nan 8.360 nan 0.000 0.477 373 K N 0.488 120.870 120.400 -0.031 0.000 2.296 373 K HA -0.081 4.239 4.320 0.000 0.000 0.200 373 K C 1.399 177.979 176.600 -0.032 0.000 1.048 373 K CA 0.711 56.987 56.287 -0.018 0.000 0.966 373 K CB 0.163 32.651 32.500 -0.020 0.000 0.754 373 K HN 0.096 nan 8.250 nan 0.000 0.466 374 D N 0.632 120.977 120.400 -0.092 0.000 2.117 374 D HA -0.154 4.486 4.640 0.000 0.000 0.197 374 D C 1.861 178.131 176.300 -0.050 0.000 0.987 374 D CA 1.186 55.128 54.000 -0.097 0.000 0.829 374 D CB -0.156 40.538 40.800 -0.176 0.000 0.961 374 D HN 0.261 nan 8.370 nan 0.000 0.460 375 H N 0.410 119.489 119.070 0.015 0.000 2.290 375 H HA -0.102 4.454 4.556 0.000 0.000 0.298 375 H C 2.253 177.587 175.328 0.010 0.000 1.087 375 H CA 0.638 56.695 56.048 0.014 0.000 1.291 375 H CB -0.676 29.091 29.762 0.009 0.000 1.369 375 H HN 0.114 nan 8.280 nan 0.000 0.492 376 L N 0.930 122.227 121.223 0.124 0.000 2.042 376 L HA -0.115 4.225 4.340 0.000 0.000 0.210 376 L C 2.356 179.234 176.870 0.013 0.000 1.076 376 L CA 1.236 56.107 54.840 0.053 0.000 0.749 376 L CB -0.864 41.209 42.059 0.024 0.000 0.893 376 L HN 0.155 nan 8.230 nan 0.000 0.432 377 I N -0.553 120.019 120.570 0.003 0.000 2.179 377 I HA -0.314 3.856 4.170 0.000 0.000 0.242 377 I C 2.411 178.543 176.117 0.024 0.000 1.088 377 I CA 1.541 62.816 61.300 -0.041 0.000 1.357 377 I CB -0.306 37.690 38.000 -0.007 0.000 1.051 377 I HN 0.347 nan 8.210 nan 0.000 0.409 378 E N 0.310 120.573 120.200 0.106 0.000 2.085 378 E HA -0.285 4.065 4.350 0.000 0.000 0.194 378 E C 2.292 178.964 176.600 0.121 0.000 0.994 378 E CA 1.182 57.676 56.400 0.156 0.000 0.801 378 E CB -0.171 29.614 29.700 0.141 0.000 0.743 378 E HN 0.331 nan 8.360 nan 0.000 0.453 379 R N 0.907 121.453 120.500 0.077 0.000 2.073 379 R HA -0.151 4.189 4.340 0.000 0.000 0.234 379 R C 2.355 178.674 176.300 0.031 0.000 1.134 379 R CA 1.167 57.297 56.100 0.050 0.000 0.952 379 R CB -0.268 30.052 30.300 0.033 0.000 0.850 379 R HN 0.173 nan 8.270 nan 0.000 0.433 380 L N -0.471 120.742 121.223 -0.017 0.000 2.042 380 L HA -0.230 4.111 4.340 0.000 0.000 0.210 380 L C 2.340 179.185 176.870 -0.042 0.000 1.076 380 L CA 1.629 56.426 54.840 -0.071 0.000 0.749 380 L CB -0.718 41.242 42.059 -0.165 0.000 0.893 380 L HN 0.312 nan 8.230 nan 0.000 0.432 381 Y N -0.203 120.104 120.300 0.012 0.000 2.333 381 Y HA -0.256 4.294 4.550 0.000 0.000 0.290 381 Y C 2.913 178.818 175.900 0.009 0.000 1.144 381 Y CA 0.983 59.089 58.100 0.010 0.000 1.228 381 Y CB -0.068 38.398 38.460 0.010 0.000 0.985 381 Y HN 0.122 nan 8.280 nan 0.000 0.542 382 R N 0.599 121.197 120.500 0.162 0.000 2.119 382 R HA -0.138 4.202 4.340 0.000 0.000 0.222 382 R C 2.098 178.437 176.300 0.065 0.000 1.088 382 R CA 1.288 57.446 56.100 0.097 0.000 0.984 382 R CB -0.093 30.250 30.300 0.072 0.000 0.884 382 R HN 0.359 nan 8.270 nan 0.000 0.447 383 E N 0.538 120.769 120.200 0.051 0.000 2.047 383 E HA -0.182 4.168 4.350 0.000 0.000 0.191 383 E C 1.831 178.453 176.600 0.036 0.000 0.987 383 E CA 1.429 57.848 56.400 0.031 0.000 0.799 383 E CB -0.056 29.652 29.700 0.013 0.000 0.752 383 E HN 0.381 nan 8.360 nan 0.000 0.449 384 I N 1.109 121.709 120.570 0.050 0.000 2.127 384 I HA -0.314 3.856 4.170 0.000 0.000 0.241 384 I C 2.761 178.913 176.117 0.060 0.000 1.075 384 I CA 1.498 62.833 61.300 0.058 0.000 1.334 384 I CB -0.505 37.548 38.000 0.089 0.000 1.040 384 I HN 0.246 nan 8.210 nan 0.000 0.405 385 S N 0.907 116.651 115.700 0.074 0.000 2.383 385 S HA -0.157 4.313 4.470 0.000 0.000 0.229 385 S C 2.108 176.728 174.600 0.034 0.000 1.030 385 S CA 1.351 59.582 58.200 0.051 0.000 1.002 385 S CB -1.241 61.987 63.200 0.047 0.000 0.829 385 S HN 0.516 nan 8.310 nan 0.000 0.467 386 G N 1.414 110.235 108.800 0.033 0.000 2.403 386 G HA2 0.072 4.032 3.960 0.000 0.000 0.216 386 G HA3 0.072 4.032 3.960 0.000 0.000 0.216 386 G C 1.467 176.379 174.900 0.020 0.000 1.154 386 G CA 0.669 45.783 45.100 0.023 0.000 0.784 386 G HN 0.508 nan 8.290 nan 0.000 0.538 387 L N 0.011 121.247 121.223 0.021 0.000 2.083 387 L HA -0.046 4.295 4.340 0.000 0.000 0.209 387 L C 2.950 179.830 176.870 0.017 0.000 1.083 387 L CA 1.165 56.015 54.840 0.017 0.000 0.752 387 L CB -0.218 41.850 42.059 0.016 0.000 0.899 387 L HN 0.165 nan 8.230 nan 0.000 0.433 388 K N -0.131 120.282 120.400 0.021 0.000 2.057 388 K HA -0.145 4.175 4.320 0.000 0.000 0.207 388 K C 2.224 178.832 176.600 0.014 0.000 1.049 388 K CA 1.352 57.650 56.287 0.018 0.000 0.931 388 K CB -0.243 32.270 32.500 0.022 0.000 0.714 388 K HN 0.294 nan 8.250 nan 0.000 0.440 389 A N 1.393 124.221 122.820 0.014 0.000 1.873 389 A HA -0.232 4.088 4.320 0.000 0.000 0.215 389 A C 2.163 179.753 177.584 0.010 0.000 1.186 389 A CA 1.375 53.419 52.037 0.011 0.000 0.616 389 A CB -0.580 18.427 19.000 0.011 0.000 0.823 389 A HN 0.327 nan 8.150 nan 0.000 0.442 390 Q N -0.901 118.906 119.800 0.010 0.000 2.077 390 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 390 Q C 2.026 178.031 176.000 0.008 0.000 0.989 390 Q CA 1.989 57.797 55.803 0.009 0.000 0.853 390 Q CB -0.268 28.475 28.738 0.009 0.000 0.907 390 Q HN 0.578 nan 8.270 nan 0.000 0.418 391 L N 0.854 122.083 121.223 0.009 0.000 1.976 391 L HA -0.204 4.136 4.340 0.000 0.000 0.209 391 L C 2.284 179.159 176.870 0.007 0.000 1.071 391 L CA 2.281 57.126 54.840 0.008 0.000 0.746 391 L CB -0.630 41.435 42.059 0.009 0.000 0.890 391 L HN 0.210 nan 8.230 nan 0.000 0.432 392 E N 0.220 120.424 120.200 0.008 0.000 2.068 392 E HA -0.289 4.061 4.350 0.000 0.000 0.207 392 E C 1.990 178.594 176.600 0.006 0.000 1.032 392 E CA 2.035 58.439 56.400 0.007 0.000 0.839 392 E CB -0.456 29.249 29.700 0.007 0.000 0.758 392 E HN 0.539 nan 8.360 nan 0.000 0.457 393 N N -0.117 118.587 118.700 0.006 0.000 2.021 393 N HA -0.244 4.496 4.740 0.000 0.000 0.198 393 N C 1.993 177.506 175.510 0.006 0.000 1.041 393 N CA 1.796 54.849 53.050 0.006 0.000 0.862 393 N CB -0.568 37.922 38.487 0.006 0.000 1.048 393 N HN 0.299 nan 8.380 nan 0.000 0.427 394 M N 1.199 120.803 119.600 0.006 0.000 2.073 394 M HA -0.213 4.267 4.480 0.000 0.000 0.258 394 M C 1.930 178.234 176.300 0.006 0.000 1.070 394 M CA 1.700 57.003 55.300 0.006 0.000 1.103 394 M CB -0.040 32.563 32.600 0.006 0.000 1.321 394 M HN 0.084 nan 8.290 nan 0.000 0.405 395 K N -0.990 119.413 120.400 0.006 0.000 2.020 395 K HA -0.181 4.140 4.320 0.000 0.000 0.212 395 K C 1.845 178.448 176.600 0.005 0.000 1.050 395 K CA 2.173 58.463 56.287 0.005 0.000 0.929 395 K CB -0.589 31.914 32.500 0.005 0.000 0.714 395 K HN 0.402 nan 8.250 nan 0.000 0.443 396 T N 1.392 115.949 114.554 0.005 0.000 2.622 396 T HA -0.155 4.195 4.350 0.000 0.000 0.266 396 T C 1.709 176.412 174.700 0.005 0.000 1.047 396 T CA 1.389 63.491 62.100 0.005 0.000 1.159 396 T CB -0.199 68.671 68.868 0.004 0.000 0.863 396 T HN 0.215 nan 8.240 nan 0.000 0.422 397 E N 0.890 121.093 120.200 0.006 0.000 2.070 397 E HA -0.130 4.220 4.350 0.000 0.000 0.197 397 E C 2.519 179.123 176.600 0.007 0.000 1.004 397 E CA 1.137 57.541 56.400 0.006 0.000 0.805 397 E CB -0.824 28.880 29.700 0.006 0.000 0.744 397 E HN 0.386 nan 8.360 nan 0.000 0.451 398 S N 0.258 115.962 115.700 0.007 0.000 2.365 398 S HA -0.212 4.258 4.470 0.000 0.000 0.225 398 S C 1.852 176.456 174.600 0.008 0.000 1.039 398 S CA 1.353 59.557 58.200 0.007 0.000 1.033 398 S CB 0.010 63.214 63.200 0.006 0.000 0.887 398 S HN 0.173 nan 8.310 nan 0.000 0.447 399 Q N 0.970 120.774 119.800 0.007 0.000 2.045 399 Q HA -0.127 4.214 4.340 0.000 0.000 0.206 399 Q C 2.441 178.446 176.000 0.008 0.000 0.991 399 Q CA 1.571 57.378 55.803 0.007 0.000 0.851 399 Q CB -0.600 28.141 28.738 0.006 0.000 0.911 399 Q HN 0.623 nan 8.270 nan 0.000 0.418 400 R N -0.086 120.418 120.500 0.008 0.000 2.088 400 R HA -0.105 4.235 4.340 0.000 0.000 0.232 400 R C 2.533 178.841 176.300 0.012 0.000 1.136 400 R CA 1.578 57.683 56.100 0.008 0.000 0.926 400 R CB -0.901 29.403 30.300 0.007 0.000 0.837 400 R HN 0.076 nan 8.270 nan 0.000 0.429 401 V N 1.075 120.996 119.914 0.013 0.000 2.250 401 V HA -0.274 3.846 4.120 0.000 0.000 0.250 401 V C 2.500 178.606 176.094 0.020 0.000 1.060 401 V CA 2.026 64.337 62.300 0.017 0.000 1.030 401 V CB -0.501 31.331 31.823 0.015 0.000 0.643 401 V HN 0.170 nan 8.190 nan 0.000 0.445 402 V N -0.420 119.503 119.914 0.016 0.000 2.332 402 V HA -0.286 3.835 4.120 0.000 0.000 0.248 402 V C 2.278 178.383 176.094 0.019 0.000 1.055 402 V CA 2.127 64.436 62.300 0.015 0.000 1.038 402 V CB -0.569 31.260 31.823 0.011 0.000 0.651 402 V HN 0.447 nan 8.190 nan 0.000 0.450 403 L N -0.634 120.599 121.223 0.017 0.000 2.017 403 L HA -0.247 4.093 4.340 0.000 0.000 0.208 403 L C 2.657 179.542 176.870 0.025 0.000 1.073 403 L CA 2.062 56.913 54.840 0.017 0.000 0.745 403 L CB -0.684 41.382 42.059 0.012 0.000 0.894 403 L HN 0.388 nan 8.230 nan 0.000 0.432 404 Q N 0.366 120.182 119.800 0.027 0.000 2.077 404 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 404 Q C 2.390 178.432 176.000 0.070 0.000 0.989 404 Q CA 1.710 57.534 55.803 0.035 0.000 0.853 404 Q CB -0.082 28.674 28.738 0.029 0.000 0.907 404 Q HN 0.480 nan 8.270 nan 0.000 0.418 405 L N 0.341 121.607 121.223 0.071 0.000 2.017 405 L HA -0.224 4.117 4.340 0.000 0.000 0.208 405 L C 2.518 179.434 176.870 0.077 0.000 1.073 405 L CA 1.433 56.326 54.840 0.089 0.000 0.745 405 L CB -0.386 41.699 42.059 0.043 0.000 0.894 405 L HN 0.199 nan 8.230 nan 0.000 0.432 406 K N -0.265 120.163 120.400 0.046 0.000 2.160 406 K HA -0.177 4.143 4.320 0.000 0.000 0.206 406 K C 1.972 178.601 176.600 0.048 0.000 1.047 406 K CA 1.393 57.701 56.287 0.035 0.000 0.930 406 K CB -0.404 32.109 32.500 0.023 0.000 0.720 406 K HN 0.460 nan 8.250 nan 0.000 0.450 407 G N -0.418 108.418 108.800 0.059 0.000 2.453 407 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 407 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 407 G C 1.187 176.147 174.900 0.100 0.000 1.147 407 G CA 0.515 45.648 45.100 0.056 0.000 0.802 407 G HN 0.418 nan 8.290 nan 0.000 0.535 408 H N -0.258 118.811 119.070 -0.000 0.000 2.353 408 H HA -0.080 4.476 4.556 0.000 0.000 0.300 408 H C 2.651 177.979 175.328 0.000 0.000 1.090 408 H CA 1.083 57.131 56.048 -0.000 0.000 1.327 408 H CB 0.252 30.014 29.762 0.000 0.000 1.383 408 H HN 0.153 nan 8.280 nan 0.000 0.508 409 V N -0.038 119.945 119.914 0.116 0.000 2.287 409 V HA -0.293 3.827 4.120 0.000 0.000 0.248 409 V C 2.489 178.611 176.094 0.047 0.000 1.053 409 V CA 2.041 64.361 62.300 0.033 0.000 1.027 409 V CB -0.606 31.222 31.823 0.008 0.000 0.646 409 V HN 0.443 nan 8.190 nan 0.000 0.447 410 S N -0.740 114.990 115.700 0.050 0.000 2.368 410 S HA -0.198 4.272 4.470 0.000 0.000 0.225 410 S C 1.988 176.612 174.600 0.041 0.000 1.030 410 S CA 1.285 59.507 58.200 0.035 0.000 0.999 410 S CB -0.341 62.875 63.200 0.027 0.000 0.844 410 S HN 0.578 nan 8.310 nan 0.000 0.459 411 E N 1.089 121.325 120.200 0.060 0.000 2.153 411 E HA -0.057 4.293 4.350 0.000 0.000 0.194 411 E C 1.986 178.624 176.600 0.064 0.000 0.988 411 E CA 0.751 57.183 56.400 0.054 0.000 0.811 411 E CB -0.293 29.438 29.700 0.051 0.000 0.746 411 E HN 0.495 nan 8.360 nan 0.000 0.466 412 L N -0.035 121.239 121.223 0.085 0.000 2.145 412 L HA -0.005 4.335 4.340 0.000 0.000 0.201 412 L C 2.403 179.293 176.870 0.032 0.000 1.075 412 L CA 0.482 55.358 54.840 0.061 0.000 0.773 412 L CB -0.395 41.696 42.059 0.054 0.000 0.936 412 L HN 0.029 nan 8.230 nan 0.000 0.451 413 E N 0.478 120.693 120.200 0.026 0.000 2.169 413 E HA -0.314 4.036 4.350 0.000 0.000 0.202 413 E C 2.056 178.666 176.600 0.015 0.000 1.016 413 E CA 1.635 58.044 56.400 0.015 0.000 0.817 413 E CB 0.014 29.722 29.700 0.013 0.000 0.736 413 E HN 0.529 nan 8.360 nan 0.000 0.462 414 A N 0.671 123.501 122.820 0.018 0.000 1.871 414 A HA -0.103 4.217 4.320 0.000 0.000 0.211 414 A C 1.746 179.339 177.584 0.015 0.000 1.207 414 A CA 0.983 53.027 52.037 0.011 0.000 0.620 414 A CB -0.234 18.770 19.000 0.006 0.000 0.860 414 A HN 0.091 nan 8.150 nan 0.000 0.450 415 D N -0.154 120.259 120.400 0.022 0.000 2.191 415 D HA -0.183 4.458 4.640 0.000 0.000 0.195 415 D C 1.722 178.037 176.300 0.026 0.000 1.003 415 D CA 1.231 55.246 54.000 0.024 0.000 0.867 415 D CB -0.264 40.555 40.800 0.033 0.000 0.926 415 D HN 0.302 nan 8.370 nan 0.000 0.450 416 L N 0.582 121.820 121.223 0.025 0.000 2.005 416 L HA -0.071 4.269 4.340 0.000 0.000 0.207 416 L C 2.219 179.108 176.870 0.031 0.000 1.072 416 L CA 1.925 56.780 54.840 0.025 0.000 0.744 416 L CB -0.912 41.159 42.059 0.020 0.000 0.895 416 L HN 0.005 nan 8.230 nan 0.000 0.433 417 A N -0.534 122.303 122.820 0.027 0.000 1.917 417 A HA -0.327 3.993 4.320 0.000 0.000 0.219 417 A C 2.197 179.816 177.584 0.058 0.000 1.182 417 A CA 2.023 54.082 52.037 0.036 0.000 0.633 417 A CB -0.890 18.119 19.000 0.015 0.000 0.819 417 A HN 0.620 nan 8.150 nan 0.000 0.448 418 E N -0.349 119.873 120.200 0.036 0.000 2.065 418 E HA -0.275 4.075 4.350 0.000 0.000 0.201 418 E C 2.101 178.752 176.600 0.084 0.000 1.016 418 E CA 2.162 58.588 56.400 0.044 0.000 0.818 418 E CB -0.270 29.444 29.700 0.023 0.000 0.749 418 E HN 0.596 nan 8.360 nan 0.000 0.453 419 Q N 0.027 119.863 119.800 0.060 0.000 2.049 419 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 419 Q C 2.370 178.404 176.000 0.056 0.000 0.971 419 Q CA 1.686 57.520 55.803 0.053 0.000 0.833 419 Q CB -0.331 28.428 28.738 0.034 0.000 0.896 419 Q HN 0.555 nan 8.270 nan 0.000 0.434 420 Q N -0.345 119.489 119.800 0.057 0.000 2.135 420 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 420 Q C 2.108 178.143 176.000 0.059 0.000 0.981 420 Q CA 1.254 57.085 55.803 0.047 0.000 0.856 420 Q CB -0.270 28.495 28.738 0.045 0.000 0.902 420 Q HN 0.508 nan 8.270 nan 0.000 0.425 421 H N 0.941 120.012 119.070 0.002 0.000 2.299 421 H HA -0.072 4.485 4.556 0.000 0.000 0.302 421 H C 2.036 177.363 175.328 -0.000 0.000 1.078 421 H CA 1.320 57.368 56.048 0.000 0.000 1.323 421 H CB -0.030 29.731 29.762 -0.001 0.000 1.381 421 H HN 0.206 nan 8.280 nan 0.000 0.498 422 L N 0.440 121.697 121.223 0.056 0.000 2.083 422 L HA -0.172 4.169 4.340 0.000 0.000 0.209 422 L C 3.082 179.921 176.870 -0.052 0.000 1.083 422 L CA 1.082 55.917 54.840 -0.008 0.000 0.752 422 L CB -0.436 41.657 42.059 0.055 0.000 0.899 422 L HN 0.251 nan 8.230 nan 0.000 0.433 423 R N 0.226 120.709 120.500 -0.028 0.000 2.070 423 R HA -0.242 4.098 4.340 0.000 0.000 0.232 423 R C 2.359 178.628 176.300 -0.052 0.000 1.138 423 R CA 2.085 58.169 56.100 -0.027 0.000 0.936 423 R CB -0.255 30.040 30.300 -0.009 0.000 0.839 423 R HN 0.213 nan 8.270 nan 0.000 0.429 424 Q N 0.888 120.646 119.800 -0.071 0.000 2.045 424 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 424 Q C 2.016 177.947 176.000 -0.114 0.000 0.991 424 Q CA 2.463 58.216 55.803 -0.082 0.000 0.851 424 Q CB -0.464 28.220 28.738 -0.091 0.000 0.911 424 Q HN 0.330 nan 8.270 nan 0.000 0.418 425 Q N -0.619 119.060 119.800 -0.201 0.000 2.173 425 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 425 Q C 1.737 177.674 176.000 -0.104 0.000 0.989 425 Q CA 2.374 58.057 55.803 -0.200 0.000 0.872 425 Q CB -0.671 27.888 28.738 -0.298 0.000 0.909 425 Q HN 0.479 nan 8.270 nan 0.000 0.420 426 A N -0.440 122.335 122.820 -0.075 0.000 1.975 426 A HA 0.256 4.576 4.320 0.000 0.000 0.215 426 A C 2.179 179.751 177.584 -0.021 0.000 1.170 426 A CA 1.129 53.143 52.037 -0.037 0.000 0.656 426 A CB -0.928 18.058 19.000 -0.023 0.000 0.821 426 A HN 0.481 nan 8.150 nan 0.000 0.449 427 A N 1.856 124.661 122.820 -0.025 0.000 1.837 427 A HA -0.247 4.073 4.320 0.000 0.000 0.216 427 A C 1.643 179.229 177.584 0.003 0.000 1.210 427 A CA 2.161 54.192 52.037 -0.009 0.000 0.632 427 A CB -1.135 17.857 19.000 -0.014 0.000 0.843 427 A HN 0.620 nan 8.150 nan 0.000 0.448 428 D N -0.718 119.680 120.400 -0.003 0.000 2.351 428 D HA -0.103 4.537 4.640 0.000 0.000 0.216 428 D C 1.070 177.394 176.300 0.041 0.000 0.968 428 D CA 1.199 55.210 54.000 0.019 0.000 0.899 428 D CB -0.489 40.315 40.800 0.006 0.000 0.907 428 D HN 0.436 nan 8.370 nan 0.000 0.514 429 D N -0.596 119.814 120.400 0.016 0.000 2.144 429 D HA -0.088 4.552 4.640 0.000 0.000 0.200 429 D C 1.393 177.749 176.300 0.093 0.000 0.978 429 D CA 0.889 54.904 54.000 0.025 0.000 0.833 429 D CB -0.059 40.736 40.800 -0.009 0.000 0.961 429 D HN 0.344 nan 8.370 nan 0.000 0.470 430 C N 0.006 119.347 119.300 0.068 0.000 2.467 430 C HA 0.079 4.539 4.460 0.000 0.000 0.279 430 C C 2.430 177.470 174.990 0.083 0.000 1.347 430 C CA -0.287 58.774 59.018 0.072 0.000 1.748 430 C CB -0.769 26.994 27.740 0.038 0.000 1.977 430 C HN 0.395 nan 8.230 nan 0.000 0.501 431 E N 0.672 120.920 120.200 0.079 0.000 2.065 431 E HA -0.288 4.062 4.350 0.000 0.000 0.201 431 E C 1.799 178.455 176.600 0.093 0.000 1.016 431 E CA 1.680 58.121 56.400 0.069 0.000 0.818 431 E CB -0.281 29.459 29.700 0.067 0.000 0.749 431 E HN 0.655 nan 8.360 nan 0.000 0.453 432 F N 1.105 121.050 119.950 -0.009 0.000 2.043 432 F HA -0.259 4.268 4.527 0.000 0.000 0.297 432 F C 1.980 177.777 175.800 -0.006 0.000 1.121 432 F CA 1.696 59.691 58.000 -0.008 0.000 1.199 432 F CB -0.351 38.645 39.000 -0.008 0.000 0.968 432 F HN 0.002 nan 8.300 nan 0.000 0.478 433 L N 0.082 121.388 121.223 0.139 0.000 2.012 433 L HA -0.264 4.077 4.340 0.000 0.000 0.210 433 L C 2.779 179.604 176.870 -0.075 0.000 1.073 433 L CA 1.659 56.506 54.840 0.012 0.000 0.748 433 L CB -0.885 41.228 42.059 0.089 0.000 0.891 433 L HN 0.146 nan 8.230 nan 0.000 0.431 434 R N 0.767 121.248 120.500 -0.032 0.000 2.117 434 R HA -0.209 4.131 4.340 0.000 0.000 0.243 434 R C 2.049 178.299 176.300 -0.082 0.000 1.143 434 R CA 1.887 57.962 56.100 -0.041 0.000 0.968 434 R CB -0.318 29.974 30.300 -0.015 0.000 0.863 434 R HN 0.398 nan 8.270 nan 0.000 0.444 435 A N 0.320 123.060 122.820 -0.133 0.000 1.930 435 A HA -0.091 4.229 4.320 0.000 0.000 0.215 435 A C 1.999 179.454 177.584 -0.215 0.000 1.176 435 A CA 1.190 53.127 52.037 -0.166 0.000 0.632 435 A CB -0.342 18.543 19.000 -0.193 0.000 0.819 435 A HN 0.332 nan 8.150 nan 0.000 0.445 436 E N 0.330 120.339 120.200 -0.318 0.000 2.097 436 E HA -0.163 4.187 4.350 0.000 0.000 0.196 436 E C 1.877 178.390 176.600 -0.146 0.000 1.000 436 E CA 1.266 57.498 56.400 -0.280 0.000 0.804 436 E CB -0.341 29.185 29.700 -0.290 0.000 0.740 436 E HN 0.617 nan 8.360 nan 0.000 0.454 437 L N 0.498 121.655 121.223 -0.110 0.000 2.093 437 L HA -0.169 4.171 4.340 0.000 0.000 0.208 437 L C 1.839 178.673 176.870 -0.059 0.000 1.085 437 L CA 1.200 56.000 54.840 -0.067 0.000 0.755 437 L CB -0.504 41.526 42.059 -0.047 0.000 0.904 437 L HN 0.154 nan 8.230 nan 0.000 0.435 438 D N -0.097 120.264 120.400 -0.066 0.000 2.144 438 D HA -0.207 4.433 4.640 0.000 0.000 0.199 438 D C 2.041 178.310 176.300 -0.052 0.000 0.984 438 D CA 1.119 55.087 54.000 -0.052 0.000 0.834 438 D CB 0.046 40.815 40.800 -0.052 0.000 0.955 438 D HN 0.221 nan 8.370 nan 0.000 0.465 439 E N 0.732 120.892 120.200 -0.068 0.000 2.047 439 E HA -0.094 4.257 4.350 0.000 0.000 0.191 439 E C 2.183 178.755 176.600 -0.047 0.000 0.987 439 E CA 0.438 56.803 56.400 -0.059 0.000 0.799 439 E CB -0.305 29.349 29.700 -0.077 0.000 0.752 439 E HN 0.102 nan 8.360 nan 0.000 0.449 440 L N 0.424 121.617 121.223 -0.049 0.000 2.079 440 L HA -0.132 4.208 4.340 0.000 0.000 0.210 440 L C 2.598 179.451 176.870 -0.028 0.000 1.081 440 L CA 1.681 56.500 54.840 -0.036 0.000 0.752 440 L CB -0.859 41.179 42.059 -0.035 0.000 0.896 440 L HN 0.254 nan 8.230 nan 0.000 0.433 441 R N 0.107 120.590 120.500 -0.030 0.000 2.092 441 R HA -0.160 4.180 4.340 0.000 0.000 0.231 441 R C 2.452 178.739 176.300 -0.021 0.000 1.119 441 R CA 1.008 57.094 56.100 -0.023 0.000 0.970 441 R CB -0.063 30.223 30.300 -0.023 0.000 0.864 441 R HN 0.210 nan 8.270 nan 0.000 0.440 442 R N 0.440 120.926 120.500 -0.024 0.000 2.073 442 R HA -0.200 4.141 4.340 0.000 0.000 0.234 442 R C 2.116 178.405 176.300 -0.018 0.000 1.134 442 R CA 2.039 58.126 56.100 -0.021 0.000 0.952 442 R CB -0.153 30.132 30.300 -0.025 0.000 0.850 442 R HN 0.276 nan 8.270 nan 0.000 0.433 443 Q N -0.208 119.580 119.800 -0.020 0.000 1.975 443 Q HA -0.162 4.178 4.340 0.000 0.000 0.205 443 Q C 2.289 178.281 176.000 -0.013 0.000 0.990 443 Q CA 1.974 57.767 55.803 -0.016 0.000 0.845 443 Q CB -0.046 28.682 28.738 -0.017 0.000 0.913 443 Q HN 0.188 nan 8.270 nan 0.000 0.420 444 R N 0.660 121.151 120.500 -0.014 0.000 2.096 444 R HA -0.176 4.164 4.340 0.000 0.000 0.240 444 R C 2.056 178.350 176.300 -0.010 0.000 1.139 444 R CA 1.649 57.743 56.100 -0.011 0.000 0.952 444 R CB -0.733 29.560 30.300 -0.011 0.000 0.854 444 R HN 0.498 nan 8.270 nan 0.000 0.436 445 E N 0.464 120.658 120.200 -0.011 0.000 2.049 445 E HA -0.188 4.162 4.350 0.000 0.000 0.198 445 E C 1.561 178.156 176.600 -0.009 0.000 1.007 445 E CA 1.404 57.798 56.400 -0.010 0.000 0.809 445 E CB -0.121 29.572 29.700 -0.011 0.000 0.749 445 E HN 0.340 nan 8.360 nan 0.000 0.450 446 D N -0.170 120.224 120.400 -0.010 0.000 2.219 446 D HA -0.081 4.559 4.640 0.000 0.000 0.205 446 D C 1.900 178.196 176.300 -0.007 0.000 0.970 446 D CA 0.933 54.928 54.000 -0.009 0.000 0.851 446 D CB -0.306 40.489 40.800 -0.009 0.000 0.943 446 D HN 0.088 nan 8.370 nan 0.000 0.488 447 T N 0.993 115.542 114.554 -0.008 0.000 2.777 447 T HA -0.113 4.237 4.350 0.000 0.000 0.266 447 T C 1.802 176.499 174.700 -0.006 0.000 1.040 447 T CA 1.015 63.111 62.100 -0.007 0.000 1.141 447 T CB -0.026 68.838 68.868 -0.007 0.000 0.868 447 T HN 0.275 nan 8.240 nan 0.000 0.444 448 E N 1.025 121.221 120.200 -0.006 0.000 2.031 448 E HA -0.135 4.215 4.350 0.000 0.000 0.193 448 E C 2.337 178.934 176.600 -0.006 0.000 0.994 448 E CA 1.094 57.490 56.400 -0.006 0.000 0.800 448 E CB -0.108 29.588 29.700 -0.006 0.000 0.752 448 E HN 0.402 nan 8.360 nan 0.000 0.447 449 K N 0.510 120.906 120.400 -0.006 0.000 2.113 449 K HA -0.188 4.132 4.320 0.000 0.000 0.208 449 K C 2.083 178.680 176.600 -0.005 0.000 1.047 449 K CA 1.334 57.617 56.287 -0.005 0.000 0.928 449 K CB -0.170 32.327 32.500 -0.006 0.000 0.716 449 K HN 0.090 nan 8.250 nan 0.000 0.446 450 A N 0.967 123.784 122.820 -0.005 0.000 1.968 450 A HA -0.168 4.152 4.320 0.000 0.000 0.217 450 A C 1.982 179.564 177.584 -0.004 0.000 1.169 450 A CA 1.101 53.135 52.037 -0.004 0.000 0.638 450 A CB -0.207 18.791 19.000 -0.004 0.000 0.812 450 A HN 0.276 nan 8.150 nan 0.000 0.446 451 Q N -0.505 119.293 119.800 -0.004 0.000 2.033 451 Q HA -0.138 4.202 4.340 0.000 0.000 0.196 451 Q C 1.942 177.939 176.000 -0.004 0.000 0.970 451 Q CA 1.428 57.229 55.803 -0.004 0.000 0.828 451 Q CB -0.187 28.548 28.738 -0.004 0.000 0.895 451 Q HN 0.833 nan 8.270 nan 0.000 0.440 452 R N -0.074 120.423 120.500 -0.005 0.000 2.343 452 R HA 0.094 4.435 4.340 0.000 0.000 0.202 452 R C 1.425 177.722 176.300 -0.005 0.000 1.023 452 R CA 0.969 57.066 56.100 -0.005 0.000 1.084 452 R CB 0.129 30.426 30.300 -0.005 0.000 0.956 452 R HN -0.051 nan 8.270 nan 0.000 0.478 453 S N -0.477 115.221 115.700 -0.004 0.000 2.830 453 S HA 0.233 4.703 4.470 0.000 0.000 0.249 453 S C 1.439 176.037 174.600 -0.003 0.000 1.084 453 S CA -0.422 57.776 58.200 -0.004 0.000 0.852 453 S CB 0.072 63.270 63.200 -0.003 0.000 0.802 453 S HN 0.334 nan 8.310 nan 0.000 0.481 454 L N 1.150 122.371 121.223 -0.003 0.000 2.179 454 L HA 0.103 4.443 4.340 0.000 0.000 0.208 454 L C 2.587 179.455 176.870 -0.003 0.000 1.096 454 L CA 0.975 55.814 54.840 -0.002 0.000 0.779 454 L CB -0.320 41.738 42.059 -0.002 0.000 0.922 454 L HN 0.313 nan 8.230 nan 0.000 0.443 455 S N -0.369 115.329 115.700 -0.004 0.000 2.387 455 S HA -0.193 4.278 4.470 0.000 0.000 0.226 455 S C 1.867 176.464 174.600 -0.005 0.000 1.026 455 S CA 1.313 59.510 58.200 -0.004 0.000 0.972 455 S CB 0.004 63.201 63.200 -0.004 0.000 0.814 455 S HN 0.408 nan 8.310 nan 0.000 0.477 456 E N 1.489 121.686 120.200 -0.005 0.000 2.110 456 E HA -0.074 4.276 4.350 0.000 0.000 0.193 456 E C 1.723 178.320 176.600 -0.006 0.000 0.988 456 E CA 1.268 57.665 56.400 -0.006 0.000 0.804 456 E CB -0.465 29.231 29.700 -0.006 0.000 0.745 456 E HN 0.585 nan 8.360 nan 0.000 0.458 457 I N 0.520 121.087 120.570 -0.004 0.000 2.315 457 I HA -0.203 3.967 4.170 0.000 0.000 0.248 457 I C 2.187 178.302 176.117 -0.003 0.000 1.117 457 I CA 1.166 62.464 61.300 -0.003 0.000 1.404 457 I CB -0.181 37.818 38.000 -0.001 0.000 1.071 457 I HN 0.180 nan 8.210 nan 0.000 0.419 458 E N 0.645 120.843 120.200 -0.003 0.000 2.051 458 E HA -0.074 4.276 4.350 0.000 0.000 0.189 458 E C 1.399 177.995 176.600 -0.006 0.000 0.979 458 E CA 0.619 57.017 56.400 -0.003 0.000 0.803 458 E CB -0.109 29.589 29.700 -0.003 0.000 0.761 458 E HN 0.294 nan 8.360 nan 0.000 0.451 459 R N 1.323 121.818 120.500 -0.008 0.000 3.441 459 R HA 0.081 4.421 4.340 0.000 0.000 0.225 459 R C 1.124 177.415 176.300 -0.015 0.000 1.756 459 R CA 0.287 56.380 56.100 -0.011 0.000 1.504 459 R CB -0.216 30.078 30.300 -0.010 0.000 1.183 459 R HN 0.125 nan 8.270 nan 0.000 0.567 460 K N -1.870 118.521 120.400 -0.015 0.000 2.612 460 K HA 0.178 4.498 4.320 0.000 0.000 0.199 460 K C 0.611 177.201 176.600 -0.017 0.000 1.520 460 K CA 0.455 56.730 56.287 -0.019 0.000 1.039 460 K CB 0.688 33.179 32.500 -0.015 0.000 1.286 460 K HN 0.080 nan 8.250 nan 0.000 0.622 461 A N 0.532 123.345 122.820 -0.011 0.000 1.984 461 A HA 0.085 4.405 4.320 0.000 0.000 0.203 461 A C 1.568 179.150 177.584 -0.003 0.000 1.292 461 A CA 0.290 52.325 52.037 -0.003 0.000 0.782 461 A CB 0.077 19.079 19.000 0.003 0.000 0.924 461 A HN 0.214 nan 8.150 nan 0.000 0.475 462 Q N -0.331 119.465 119.800 -0.006 0.000 2.398 462 Q HA 0.254 4.594 4.340 0.000 0.000 0.204 462 Q C 1.718 177.708 176.000 -0.018 0.000 0.932 462 Q CA 0.690 56.489 55.803 -0.006 0.000 0.916 462 Q CB -0.013 28.723 28.738 -0.003 0.000 1.024 462 Q HN 0.592 nan 8.270 nan 0.000 0.504 463 A N 0.571 123.375 122.820 -0.027 0.000 2.251 463 A HA -0.012 4.308 4.320 0.000 0.000 0.209 463 A C 1.488 179.031 177.584 -0.069 0.000 1.187 463 A CA 0.725 52.737 52.037 -0.041 0.000 0.823 463 A CB -0.091 18.887 19.000 -0.037 0.000 0.846 463 A HN 0.241 nan 8.150 nan 0.000 0.486 464 N N -0.462 118.200 118.700 -0.064 0.000 2.454 464 N HA -0.004 4.737 4.740 0.000 0.000 0.177 464 N C 1.445 176.898 175.510 -0.096 0.000 1.049 464 N CA 0.883 53.868 53.050 -0.108 0.000 0.887 464 N CB 0.030 38.484 38.487 -0.054 0.000 1.095 464 N HN 0.473 nan 8.380 nan 0.000 0.446 465 E N 0.243 120.432 120.200 -0.019 0.000 2.028 465 E HA -0.170 4.181 4.350 0.000 0.000 0.191 465 E C 1.627 178.238 176.600 0.017 0.000 0.988 465 E CA 0.992 57.412 56.400 0.033 0.000 0.799 465 E CB -0.063 29.656 29.700 0.032 0.000 0.755 465 E HN 0.485 nan 8.360 nan 0.000 0.447 466 Q N 0.245 120.035 119.800 -0.016 0.000 2.170 466 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 466 Q C 2.184 178.153 176.000 -0.051 0.000 0.976 466 Q CA 0.590 56.383 55.803 -0.017 0.000 0.858 466 Q CB -0.002 28.722 28.738 -0.022 0.000 0.907 466 Q HN 0.081 nan 8.270 nan 0.000 0.433 467 R N 0.025 120.442 120.500 -0.139 0.000 2.139 467 R HA -0.132 4.209 4.340 0.000 0.000 0.243 467 R C 0.249 176.385 176.300 -0.273 0.000 1.145 467 R CA 1.067 57.009 56.100 -0.262 0.000 0.976 467 R CB -0.199 29.836 30.300 -0.442 0.000 0.866 467 R HN 0.267 nan 8.270 nan 0.000 0.449 468 Y N 0.179 120.479 120.300 -0.001 0.000 2.888 468 Y HA 0.313 4.863 4.550 0.000 0.000 0.341 468 Y C -0.008 175.892 175.900 -0.000 0.000 1.241 468 Y CA -0.559 57.541 58.100 -0.000 0.000 1.440 468 Y CB 0.511 38.971 38.460 -0.000 0.000 1.517 468 Y HN -0.162 nan 8.280 nan 0.000 0.518 469 S N 0.000 115.779 115.700 0.132 0.000 2.498 469 S HA 0.000 4.470 4.470 0.000 0.000 0.327 469 S CA 0.000 58.245 58.200 0.076 0.000 1.107 469 S CB 0.000 63.230 63.200 0.049 0.000 0.593 469 S HN 0.000 nan 8.310 nan 0.000 0.517