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 1lsl_1_A DATA FIRST_RESID 416 DATA SEQUENCE QDGGWSHWSP WSScSVTcGD GVITRIRLcN SPSPQMNGKP cEGEARETKA DATA SEQUENCE cKKDAcPING GWGPWSPWDI cSVTcGGGVQ KRSRLcNNPT PQFGGKDcVG DATA SEQUENCE DVTENQIcNK QDc 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 416 Q HA 0.000 nan 4.340 nan 0.000 0.214 416 Q C 0.000 175.961 176.000 -0.064 0.000 1.003 416 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 416 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 417 D N 1.377 121.736 120.400 -0.069 0.000 2.362 417 D HA 0.470 5.109 4.640 -0.002 0.000 0.242 417 D C 0.458 176.686 176.300 -0.121 0.000 1.132 417 D CA 0.658 54.604 54.000 -0.090 0.000 0.907 417 D CB 0.913 41.664 40.800 -0.081 0.000 1.195 417 D HN 0.607 nan 8.370 nan 0.000 0.429 418 G N -0.700 107.999 108.800 -0.168 0.000 2.503 418 G HA2 0.517 4.476 3.960 -0.002 0.000 0.257 418 G HA3 0.517 4.476 3.960 -0.002 0.000 0.257 418 G C -0.033 174.702 174.900 -0.275 0.000 1.214 418 G CA -0.448 44.512 45.100 -0.233 0.000 0.839 418 G HN 0.419 nan 8.290 nan 0.000 0.559 419 G N -0.337 108.299 108.800 -0.275 0.000 2.617 419 G HA2 0.493 4.452 3.960 -0.002 0.000 0.306 419 G HA3 0.493 4.452 3.960 -0.002 0.000 0.306 419 G C -0.890 173.864 174.900 -0.243 0.000 1.360 419 G CA -0.947 44.011 45.100 -0.237 0.000 0.983 419 G HN 0.580 nan 8.290 nan 0.000 0.496 420 W N 1.831 123.028 121.300 -0.171 0.000 2.190 420 W HA 0.396 5.055 4.660 -0.001 0.000 0.330 420 W C 1.365 177.730 176.519 -0.256 0.000 1.299 420 W CA -0.307 56.892 57.345 -0.243 0.000 1.215 420 W CB 1.243 30.502 29.460 -0.335 0.000 1.147 420 W HN 0.654 nan 8.180 nan 0.000 0.563 421 S N 1.497 117.243 115.700 0.076 0.000 2.641 421 S HA 0.247 4.716 4.470 -0.002 0.000 0.261 421 S C -0.268 174.257 174.600 -0.126 0.000 1.257 421 S CA -0.613 57.584 58.200 -0.004 0.000 0.983 421 S CB 0.426 63.641 63.200 0.024 0.000 0.990 421 S HN 0.501 nan 8.310 nan 0.000 0.572 422 H N -1.008 118.007 119.070 -0.090 0.000 2.679 422 H HA 0.263 4.818 4.556 -0.002 0.000 0.369 422 H C -0.482 174.763 175.328 -0.138 0.000 1.178 422 H CA 0.416 56.404 56.048 -0.101 0.000 1.419 422 H CB 0.292 30.047 29.762 -0.012 0.000 1.458 422 H HN 0.631 nan 8.280 nan 0.000 0.605 423 W N 1.129 122.434 121.300 0.009 0.000 2.137 423 W HA 0.111 4.770 4.660 -0.001 0.000 0.344 423 W C 0.611 177.070 176.519 -0.101 0.000 1.286 423 W CA -0.265 57.005 57.345 -0.125 0.000 1.240 423 W CB 0.457 29.779 29.460 -0.230 0.000 1.141 423 W HN 0.565 nan 8.180 nan 0.000 0.579 424 S N 2.752 118.558 115.700 0.177 0.000 2.632 424 S HA 0.500 4.968 4.470 -0.002 0.000 0.267 424 S C -2.279 172.311 174.600 -0.017 0.000 1.276 424 S CA -1.386 56.850 58.200 0.060 0.000 0.998 424 S CB 0.822 64.044 63.200 0.037 0.000 0.953 424 S HN 0.168 nan 8.310 nan 0.000 0.547 425 P HA 0.183 nan 4.420 nan 0.000 0.272 425 P C -0.921 176.372 177.300 -0.012 0.000 1.230 425 P CA -0.440 62.665 63.100 0.009 0.000 0.788 425 P CB 0.206 31.938 31.700 0.053 0.000 0.949 426 W N 0.972 122.263 121.300 -0.015 0.000 2.216 426 W HA 0.197 4.856 4.660 -0.001 0.000 0.326 426 W C 1.231 177.736 176.519 -0.024 0.000 1.319 426 W CA 0.157 57.477 57.345 -0.042 0.000 1.213 426 W CB 0.243 29.662 29.460 -0.069 0.000 1.171 426 W HN 0.332 nan 8.180 nan 0.000 0.557 427 S N 1.960 117.815 115.700 0.258 0.000 2.617 427 S HA 0.406 4.875 4.470 -0.002 0.000 0.259 427 S C 0.438 175.115 174.600 0.129 0.000 1.301 427 S CA -0.640 57.649 58.200 0.148 0.000 0.984 427 S CB 0.661 63.928 63.200 0.112 0.000 0.954 427 S HN 0.472 nan 8.310 nan 0.000 0.572 428 S N -0.390 115.353 115.700 0.071 0.000 2.645 428 S HA 0.339 4.808 4.470 -0.002 0.000 0.266 428 S C 0.486 175.098 174.600 0.019 0.000 1.258 428 S CA -0.859 57.362 58.200 0.034 0.000 0.990 428 S CB 0.208 63.420 63.200 0.020 0.000 0.967 428 S HN 0.974 nan 8.310 nan 0.000 0.556 429 c N 2.359 120.953 118.600 -0.011 0.000 2.611 429 c HA 0.198 4.767 4.570 -0.002 0.000 0.416 429 c C 2.262 176.348 174.090 -0.008 0.000 1.366 429 c CA 0.446 56.762 56.329 -0.022 0.000 1.761 429 c CB -0.680 41.805 42.510 -0.042 0.000 2.619 429 c HN 1.085 nan 8.230 nan 0.000 0.606 430 S N 3.311 119.008 115.700 -0.005 0.000 2.507 430 S HA 0.021 4.490 4.470 -0.002 0.000 0.235 430 S C 0.381 174.977 174.600 -0.007 0.000 0.988 430 S CA 0.912 59.113 58.200 0.001 0.000 0.944 430 S CB -0.776 62.427 63.200 0.004 0.000 0.762 430 S HN 1.288 nan 8.310 nan 0.000 0.526 431 V N -2.137 117.768 119.914 -0.016 0.000 3.130 431 V HA 0.735 4.854 4.120 -0.002 0.000 0.310 431 V C 0.665 176.744 176.094 -0.026 0.000 1.158 431 V CA -0.283 62.005 62.300 -0.020 0.000 1.029 431 V CB 1.411 33.219 31.823 -0.024 0.000 1.057 431 V HN 0.212 nan 8.190 nan 0.000 0.436 432 T N -2.231 112.309 114.554 -0.025 0.000 3.040 432 T HA 0.306 4.655 4.350 -0.002 0.000 0.250 432 T C 0.516 175.193 174.700 -0.040 0.000 1.058 432 T CA 0.583 62.666 62.100 -0.029 0.000 0.988 432 T CB -0.693 68.162 68.868 -0.021 0.000 0.993 432 T HN 1.630 nan 8.240 nan 0.000 0.519 433 c N -0.847 117.727 118.600 -0.043 0.000 3.170 433 c HA 0.916 5.485 4.570 -0.002 0.000 0.319 433 c C 0.924 174.978 174.090 -0.061 0.000 1.260 433 c CA -0.405 55.888 56.329 -0.060 0.000 1.374 433 c CB 1.187 43.663 42.510 -0.056 0.000 1.739 433 c HN 1.059 nan 8.230 nan 0.000 0.479 434 G N 1.981 110.732 108.800 -0.082 0.000 2.593 434 G HA2 0.066 4.025 3.960 -0.002 0.000 0.237 434 G HA3 0.066 4.025 3.960 -0.002 0.000 0.237 434 G C -1.308 173.555 174.900 -0.063 0.000 1.312 434 G CA 0.250 45.307 45.100 -0.072 0.000 0.896 434 G HN 1.109 nan 8.290 nan 0.000 0.574 435 D N 1.098 121.467 120.400 -0.051 0.000 2.168 435 D HA 0.643 5.282 4.640 -0.002 0.000 0.246 435 D C 0.762 177.039 176.300 -0.038 0.000 1.050 435 D CA 0.826 54.797 54.000 -0.048 0.000 0.857 435 D CB 1.290 42.063 40.800 -0.044 0.000 1.169 435 D HN 0.985 nan 8.370 nan 0.000 0.453 436 G N -0.407 108.368 108.800 -0.042 0.000 2.871 436 G HA2 0.661 4.620 3.960 -0.002 0.000 0.282 436 G HA3 0.661 4.620 3.960 -0.002 0.000 0.282 436 G C -1.161 173.718 174.900 -0.035 0.000 1.212 436 G CA -0.424 44.657 45.100 -0.031 0.000 0.812 436 G HN 0.539 nan 8.290 nan 0.000 0.547 437 V N -1.750 118.150 119.914 -0.023 0.000 3.012 437 V HA 0.792 4.911 4.120 -0.002 0.000 0.307 437 V C -0.653 175.442 176.094 0.002 0.000 1.166 437 V CA -1.131 61.156 62.300 -0.021 0.000 0.974 437 V CB 1.413 33.238 31.823 0.004 0.000 1.040 437 V HN 1.151 nan 8.190 nan 0.000 0.428 438 I N 0.468 121.035 120.570 -0.005 0.000 2.412 438 I HA 0.868 5.037 4.170 -0.002 0.000 0.296 438 I C 0.014 176.318 176.117 0.312 0.000 0.987 438 I CA -0.227 61.124 61.300 0.085 0.000 1.180 438 I CB 1.777 39.739 38.000 -0.064 0.000 1.340 438 I HN 0.665 nan 8.210 nan 0.000 0.455 439 T N 5.083 119.834 114.554 0.328 0.000 2.932 439 T HA 0.688 5.037 4.350 -0.002 0.000 0.289 439 T C -0.561 174.187 174.700 0.080 0.000 1.039 439 T CA -0.886 61.359 62.100 0.241 0.000 1.024 439 T CB 1.861 70.791 68.868 0.104 0.000 1.090 439 T HN 0.844 nan 8.240 nan 0.000 0.496 440 R N 1.052 121.403 120.500 -0.248 0.000 2.643 440 R HA 0.684 5.022 4.340 -0.002 0.000 0.269 440 R C -1.859 174.371 176.300 -0.116 0.000 1.037 440 R CA -0.825 55.027 56.100 -0.414 0.000 0.894 440 R CB 1.130 30.675 30.300 -1.258 0.000 1.238 440 R HN 0.721 nan 8.270 nan 0.000 0.459 441 I N -1.370 119.256 120.570 0.094 0.000 3.002 441 I HA 0.695 4.864 4.170 -0.002 0.000 0.310 441 I C -0.700 175.497 176.117 0.134 0.000 1.087 441 I CA -1.266 60.156 61.300 0.202 0.000 1.017 441 I CB 2.391 40.439 38.000 0.080 0.000 1.226 441 I HN 0.635 nan 8.210 nan 0.000 0.443 442 R N 2.391 122.809 120.500 -0.136 0.000 2.867 442 R HA 0.837 5.176 4.340 -0.002 0.000 0.268 442 R C -1.633 174.663 176.300 -0.007 0.000 1.014 442 R CA -0.909 54.969 56.100 -0.370 0.000 0.946 442 R CB 2.308 31.954 30.300 -1.090 0.000 1.208 442 R HN 0.609 nan 8.270 nan 0.000 0.477 443 L N 0.489 121.791 121.223 0.131 0.000 2.401 443 L HA 0.444 4.783 4.340 -0.002 0.000 0.266 443 L C -0.567 176.416 176.870 0.188 0.000 0.991 443 L CA -0.931 54.015 54.840 0.177 0.000 0.818 443 L CB 2.318 44.416 42.059 0.065 0.000 1.321 443 L HN 0.666 nan 8.230 nan 0.000 0.413 444 c N 3.165 121.752 118.600 -0.022 0.000 2.400 444 c HA 0.269 4.838 4.570 -0.002 0.000 0.457 444 c C 0.831 174.809 174.090 -0.187 0.000 1.020 444 c CA -0.328 55.789 56.329 -0.354 0.000 1.258 444 c CB -2.014 40.132 42.510 -0.606 0.000 1.532 444 c HN 0.889 nan 8.230 nan 0.000 0.537 445 N N 0.347 118.984 118.700 -0.105 0.000 2.167 445 N HA 0.079 4.818 4.740 -0.002 0.000 0.234 445 N C -0.307 175.169 175.510 -0.057 0.000 1.312 445 N CA -0.233 52.774 53.050 -0.070 0.000 0.861 445 N CB 0.013 38.481 38.487 -0.031 0.000 1.217 445 N HN 0.320 nan 8.380 nan 0.000 0.504 446 S N 1.974 117.632 115.700 -0.069 0.000 2.143 446 S HA 0.397 4.866 4.470 -0.002 0.000 0.188 446 S C -2.605 171.956 174.600 -0.065 0.000 1.431 446 S CA -0.713 57.459 58.200 -0.046 0.000 1.253 446 S CB 1.069 64.260 63.200 -0.015 0.000 1.137 446 S HN 0.304 nan 8.310 nan 0.000 0.457 447 P HA 0.430 nan 4.420 nan 0.000 0.283 447 P C -0.143 177.091 177.300 -0.111 0.000 1.278 447 P CA -0.500 62.555 63.100 -0.075 0.000 0.834 447 P CB 1.062 32.726 31.700 -0.061 0.000 1.150 448 S N 0.520 116.161 115.700 -0.098 0.000 2.593 448 S HA 0.386 4.855 4.470 -0.002 0.000 0.269 448 S C -2.154 172.377 174.600 -0.116 0.000 1.334 448 S CA -1.000 57.127 58.200 -0.121 0.000 1.015 448 S CB -0.560 62.586 63.200 -0.090 0.000 0.912 448 S HN 0.362 nan 8.310 nan 0.000 0.541 449 P HA 0.187 nan 4.420 nan 0.000 0.275 449 P C -0.449 176.803 177.300 -0.079 0.000 1.228 449 P CA -0.417 62.617 63.100 -0.111 0.000 0.786 449 P CB 0.530 32.154 31.700 -0.126 0.000 0.927 450 Q N 1.879 121.639 119.800 -0.066 0.000 2.179 450 Q HA 0.426 4.765 4.340 -0.002 0.000 0.174 450 Q C 0.095 176.067 176.000 -0.047 0.000 1.044 450 Q CA -0.867 54.905 55.803 -0.051 0.000 1.105 450 Q CB 0.099 28.811 28.738 -0.043 0.000 1.213 450 Q HN 0.227 nan 8.270 nan 0.000 0.574 451 M N 1.907 121.485 119.600 -0.037 0.000 2.227 451 M HA 0.056 4.535 4.480 -0.002 0.000 0.349 451 M C -0.417 175.863 176.300 -0.033 0.000 1.443 451 M CA 0.690 55.970 55.300 -0.033 0.000 1.110 451 M CB -0.185 32.399 32.600 -0.027 0.000 1.773 451 M HN 0.908 nan 8.290 nan 0.000 0.463 452 N N 1.020 119.699 118.700 -0.034 0.000 2.878 452 N HA -0.125 4.614 4.740 -0.002 0.000 0.247 452 N C 0.031 175.518 175.510 -0.038 0.000 1.021 452 N CA 1.197 54.227 53.050 -0.033 0.000 0.873 452 N CB -0.940 37.532 38.487 -0.026 0.000 1.128 452 N HN 0.926 nan 8.380 nan 0.000 0.571 453 G N 0.102 108.874 108.800 -0.047 0.000 2.425 453 G HA2 0.479 4.438 3.960 -0.002 0.000 0.302 453 G HA3 0.479 4.438 3.960 -0.002 0.000 0.302 453 G C -0.200 174.661 174.900 -0.066 0.000 1.159 453 G CA -0.540 44.527 45.100 -0.055 0.000 0.865 453 G HN 0.207 nan 8.290 nan 0.000 0.515 454 K N 1.986 122.344 120.400 -0.070 0.000 2.412 454 K HA 0.182 4.501 4.320 -0.002 0.000 0.281 454 K C -2.094 174.435 176.600 -0.118 0.000 1.027 454 K CA -0.795 55.444 56.287 -0.080 0.000 0.989 454 K CB 0.872 33.329 32.500 -0.071 0.000 0.935 454 K HN 0.263 nan 8.250 nan 0.000 0.475 455 P HA 0.101 nan 4.420 nan 0.000 0.276 455 P C -0.533 176.618 177.300 -0.248 0.000 1.252 455 P CA -0.702 62.290 63.100 -0.180 0.000 0.802 455 P CB 0.579 32.200 31.700 -0.132 0.000 1.035 456 c N 0.906 119.241 118.600 -0.442 0.000 2.657 456 c HA 0.151 4.720 4.570 -0.002 0.000 0.420 456 c C 1.015 174.946 174.090 -0.265 0.000 1.323 456 c CA 0.371 56.306 56.329 -0.656 0.000 1.894 456 c CB -1.341 40.120 42.510 -1.750 0.000 2.681 456 c HN 0.539 nan 8.230 nan 0.000 0.613 457 E N 0.391 120.576 120.200 -0.025 0.000 2.175 457 E HA 0.571 4.920 4.350 -0.002 0.000 0.278 457 E C 0.407 177.264 176.600 0.428 0.000 0.969 457 E CA 0.814 57.314 56.400 0.166 0.000 0.796 457 E CB 1.002 30.761 29.700 0.098 0.000 1.104 457 E HN 1.072 nan 8.360 nan 0.000 0.395 458 G N 2.857 111.864 108.800 0.345 0.000 2.331 458 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.479 458 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.479 458 G C -1.192 173.846 174.900 0.230 0.000 1.262 458 G CA -0.988 44.272 45.100 0.265 0.000 1.029 458 G HN 0.429 nan 8.290 nan 0.000 0.487 459 E N 0.007 120.219 120.200 0.021 0.000 2.266 459 E HA 0.574 4.923 4.350 -0.002 0.000 0.277 459 E C 0.994 177.420 176.600 -0.290 0.000 1.018 459 E CA 0.047 56.439 56.400 -0.014 0.000 0.840 459 E CB 1.664 31.387 29.700 0.039 0.000 1.082 459 E HN 0.991 nan 8.360 nan 0.000 0.395 460 A N 3.866 126.619 122.820 -0.111 0.000 2.195 460 A HA 0.085 4.404 4.320 -0.002 0.000 0.210 460 A C 0.714 178.291 177.584 -0.011 0.000 1.165 460 A CA 0.489 52.413 52.037 -0.190 0.000 0.806 460 A CB 0.364 19.456 19.000 0.153 0.000 0.847 460 A HN 0.379 nan 8.150 nan 0.000 0.482 461 R N -0.683 119.873 120.500 0.094 0.000 2.725 461 R HA 0.564 4.902 4.340 -0.002 0.000 0.277 461 R C -1.271 175.071 176.300 0.071 0.000 0.987 461 R CA -0.504 55.672 56.100 0.127 0.000 0.901 461 R CB 1.931 32.271 30.300 0.067 0.000 1.207 461 R HN 0.296 nan 8.270 nan 0.000 0.463 462 E N 1.598 121.745 120.200 -0.088 0.000 2.316 462 E HA 0.198 4.547 4.350 -0.002 0.000 0.254 462 E C -1.378 175.212 176.600 -0.017 0.000 0.902 462 E CA -0.307 55.984 56.400 -0.181 0.000 0.801 462 E CB 1.793 31.126 29.700 -0.612 0.000 1.270 462 E HN 0.394 nan 8.360 nan 0.000 0.414 463 T N 4.434 119.034 114.554 0.076 0.000 2.738 463 T HA 0.251 4.600 4.350 -0.002 0.000 0.298 463 T C -0.196 174.578 174.700 0.124 0.000 0.962 463 T CA -0.257 61.926 62.100 0.138 0.000 0.972 463 T CB 0.875 69.784 68.868 0.069 0.000 0.928 463 T HN 0.260 nan 8.240 nan 0.000 0.474 464 K N 1.522 122.000 120.400 0.131 0.000 2.267 464 K HA 0.819 5.138 4.320 -0.002 0.000 0.236 464 K C -0.631 175.907 176.600 -0.103 0.000 1.030 464 K CA -0.845 55.398 56.287 -0.074 0.000 0.930 464 K CB 1.306 33.568 32.500 -0.396 0.000 1.182 464 K HN 0.593 nan 8.250 nan 0.000 0.474 465 A N 0.687 123.424 122.820 -0.139 0.000 2.342 465 A HA 0.526 4.845 4.320 -0.002 0.000 0.323 465 A C -0.789 176.710 177.584 -0.141 0.000 1.125 465 A CA -0.739 51.231 52.037 -0.110 0.000 0.785 465 A CB 0.270 19.222 19.000 -0.079 0.000 1.221 465 A HN 0.811 nan 8.150 nan 0.000 0.463 466 c N 0.742 119.272 118.600 -0.116 0.000 2.561 466 c HA 0.863 5.431 4.570 -0.002 0.000 0.319 466 c C -0.484 173.552 174.090 -0.090 0.000 1.198 466 c CA -1.168 55.090 56.329 -0.118 0.000 1.665 466 c CB 0.880 43.320 42.510 -0.117 0.000 2.258 466 c HN 0.814 nan 8.230 nan 0.000 0.493 467 K N 2.287 122.633 120.400 -0.090 0.000 2.463 467 K HA 0.534 4.853 4.320 -0.002 0.000 0.255 467 K C -0.547 176.003 176.600 -0.083 0.000 0.942 467 K CA -0.483 55.755 56.287 -0.081 0.000 0.814 467 K CB 1.719 34.172 32.500 -0.079 0.000 1.122 467 K HN 0.633 nan 8.250 nan 0.000 0.425 468 K N 1.238 121.589 120.400 -0.082 0.000 2.245 468 K HA 0.334 4.653 4.320 -0.002 0.000 0.234 468 K C -0.268 176.267 176.600 -0.109 0.000 1.021 468 K CA -0.936 55.299 56.287 -0.086 0.000 0.898 468 K CB 0.859 33.315 32.500 -0.074 0.000 1.163 468 K HN 0.480 nan 8.250 nan 0.000 0.459 469 D N 0.740 121.067 120.400 -0.122 0.000 2.378 469 D HA 0.104 4.743 4.640 -0.002 0.000 0.238 469 D C 0.018 176.182 176.300 -0.226 0.000 1.180 469 D CA 0.191 54.084 54.000 -0.179 0.000 0.895 469 D CB 0.469 41.170 40.800 -0.166 0.000 1.192 469 D HN 0.518 nan 8.370 nan 0.000 0.438 470 A N 1.175 123.764 122.820 -0.384 0.000 2.531 470 A HA 0.086 4.405 4.320 -0.002 0.000 0.236 470 A C 0.341 177.756 177.584 -0.281 0.000 1.062 470 A CA -0.192 51.582 52.037 -0.437 0.000 0.760 470 A CB -0.018 18.414 19.000 -0.947 0.000 0.995 470 A HN 0.645 nan 8.150 nan 0.000 0.501 471 c N 3.852 122.392 118.600 -0.100 0.000 2.605 471 c HA 0.426 4.995 4.570 -0.002 0.000 0.404 471 c C -1.645 172.521 174.090 0.127 0.000 1.284 471 c CA -0.661 55.668 56.329 0.000 0.000 2.199 471 c CB -0.107 42.408 42.510 0.008 0.000 2.647 471 c HN 0.745 nan 8.230 nan 0.000 0.604 472 P HA 0.188 nan 4.420 nan 0.000 0.266 472 P C -0.911 176.453 177.300 0.107 0.000 1.195 472 P CA 0.547 63.739 63.100 0.154 0.000 0.768 472 P CB 0.334 32.077 31.700 0.072 0.000 0.838 473 I N 3.050 123.659 120.570 0.065 0.000 2.354 473 I HA 0.205 4.374 4.170 -0.002 0.000 0.286 473 I C 0.541 176.618 176.117 -0.068 0.000 1.007 473 I CA -0.672 60.621 61.300 -0.010 0.000 1.167 473 I CB 0.744 38.711 38.000 -0.055 0.000 1.320 473 I HN 0.159 nan 8.210 nan 0.000 0.458 474 N N 4.402 123.062 118.700 -0.066 0.000 2.530 474 N HA 0.212 4.951 4.740 -0.002 0.000 0.273 474 N C 0.286 175.710 175.510 -0.143 0.000 1.173 474 N CA -0.095 52.897 53.050 -0.098 0.000 0.967 474 N CB 1.546 39.985 38.487 -0.081 0.000 1.109 474 N HN 0.730 nan 8.380 nan 0.000 0.453 475 G N -0.524 108.158 108.800 -0.196 0.000 2.491 475 G HA2 0.441 4.399 3.960 -0.002 0.000 0.242 475 G HA3 0.441 4.399 3.960 -0.002 0.000 0.242 475 G C 0.098 174.812 174.900 -0.311 0.000 1.266 475 G CA -0.373 44.563 45.100 -0.272 0.000 0.844 475 G HN 0.529 nan 8.290 nan 0.000 0.571 476 G N -0.107 108.507 108.800 -0.310 0.000 2.662 476 G HA2 0.493 4.452 3.960 -0.002 0.000 0.302 476 G HA3 0.493 4.452 3.960 -0.002 0.000 0.302 476 G C -0.877 173.861 174.900 -0.270 0.000 1.389 476 G CA -1.006 43.936 45.100 -0.264 0.000 0.998 476 G HN 0.596 nan 8.290 nan 0.000 0.502 477 W N 1.117 122.332 121.300 -0.141 0.000 2.190 477 W HA 0.455 5.114 4.660 -0.002 0.000 0.330 477 W C 1.064 177.465 176.519 -0.197 0.000 1.299 477 W CA -0.047 57.173 57.345 -0.209 0.000 1.215 477 W CB 1.302 30.585 29.460 -0.295 0.000 1.147 477 W HN 0.735 nan 8.180 nan 0.000 0.563 478 G N 3.107 111.971 108.800 0.107 0.000 0.000 478 G HA2 0.490 4.449 3.960 -0.002 0.000 0.000 478 G HA3 0.490 4.449 3.960 -0.002 0.000 0.000 478 G C -2.342 172.515 174.900 -0.070 0.000 0.000 478 G CA -1.224 43.879 45.100 0.005 0.000 0.000 478 G HN 0.251 nan 8.290 nan 0.000 0.000 479 P HA 0.056 nan 4.420 nan 0.000 0.272 479 P C -0.718 176.543 177.300 -0.066 0.000 1.223 479 P CA -0.294 62.775 63.100 -0.052 0.000 0.784 479 P CB 0.745 32.446 31.700 0.003 0.000 0.923 480 W N 1.196 122.417 121.300 -0.131 0.000 2.190 480 W HA 0.138 4.797 4.660 -0.002 0.000 0.330 480 W C 1.351 177.752 176.519 -0.196 0.000 1.299 480 W CA -0.170 57.044 57.345 -0.218 0.000 1.215 480 W CB 0.493 29.765 29.460 -0.314 0.000 1.147 480 W HN 0.348 nan 8.180 nan 0.000 0.563 481 S N 3.407 119.179 115.700 0.120 0.000 2.593 481 S HA 0.382 4.851 4.470 -0.002 0.000 0.269 481 S C -2.263 172.295 174.600 -0.071 0.000 1.334 481 S CA -1.365 56.845 58.200 0.016 0.000 1.015 481 S CB 0.651 63.857 63.200 0.011 0.000 0.912 481 S HN 0.176 nan 8.310 nan 0.000 0.541 482 P HA 0.127 nan 4.420 nan 0.000 0.269 482 P C -0.754 176.521 177.300 -0.041 0.000 1.215 482 P CA -0.377 62.701 63.100 -0.037 0.000 0.780 482 P CB 0.211 31.926 31.700 0.025 0.000 0.898 483 W N 1.295 122.567 121.300 -0.046 0.000 2.264 483 W HA 0.009 4.668 4.660 -0.002 0.000 0.331 483 W C 0.773 177.266 176.519 -0.044 0.000 1.364 483 W CA 0.055 57.357 57.345 -0.072 0.000 1.253 483 W CB 0.022 29.426 29.460 -0.092 0.000 1.215 483 W HN 0.349 nan 8.180 nan 0.000 0.561 484 D N 2.611 123.180 120.400 0.283 0.000 2.400 484 D HA 0.041 4.680 4.640 -0.002 0.000 0.238 484 D C 0.494 176.868 176.300 0.124 0.000 1.157 484 D CA 0.078 54.171 54.000 0.155 0.000 0.889 484 D CB 0.563 41.440 40.800 0.128 0.000 1.199 484 D HN 0.004 nan 8.370 nan 0.000 0.436 485 I N 1.070 121.681 120.570 0.068 0.000 2.588 485 I HA -0.023 4.146 4.170 -0.002 0.000 0.283 485 I C 1.050 177.171 176.117 0.007 0.000 1.119 485 I CA -0.483 60.837 61.300 0.032 0.000 1.419 485 I CB 0.041 38.053 38.000 0.021 0.000 1.394 485 I HN 0.306 nan 8.210 nan 0.000 0.562 486 c N 5.680 124.263 118.600 -0.028 0.000 2.465 486 c HA -0.053 4.516 4.570 -0.002 0.000 0.402 486 c C 2.122 176.193 174.090 -0.032 0.000 1.448 486 c CA 0.406 56.703 56.329 -0.052 0.000 1.589 486 c CB -0.264 42.199 42.510 -0.079 0.000 2.535 486 c HN 1.016 nan 8.230 nan 0.000 0.600 487 S N 3.172 118.854 115.700 -0.031 0.000 2.595 487 S HA 0.098 4.567 4.470 -0.002 0.000 0.235 487 S C 0.261 174.847 174.600 -0.023 0.000 0.974 487 S CA 0.458 58.646 58.200 -0.020 0.000 0.942 487 S CB -0.340 62.850 63.200 -0.017 0.000 0.766 487 S HN 0.697 nan 8.310 nan 0.000 0.536 488 V N 0.582 120.476 119.914 -0.033 0.000 3.204 488 V HA 0.391 4.510 4.120 -0.002 0.000 0.298 488 V C 0.113 176.185 176.094 -0.036 0.000 1.328 488 V CA -0.415 61.866 62.300 -0.031 0.000 1.035 488 V CB 2.251 34.055 31.823 -0.032 0.000 1.095 488 V HN 0.362 nan 8.190 nan 0.000 0.442 489 T N -2.028 112.508 114.554 -0.030 0.000 3.243 489 T HA 0.284 4.633 4.350 -0.002 0.000 0.264 489 T C 0.511 175.193 174.700 -0.030 0.000 1.000 489 T CA 0.497 62.579 62.100 -0.030 0.000 0.901 489 T CB -0.413 68.441 68.868 -0.023 0.000 1.083 489 T HN 1.089 nan 8.240 nan 0.000 0.559 490 c N -2.494 116.086 118.600 -0.033 0.000 3.607 490 c HA 0.584 5.153 4.570 -0.002 0.000 0.351 490 c C 2.349 176.419 174.090 -0.033 0.000 1.835 490 c CA 0.386 56.696 56.329 -0.031 0.000 1.804 490 c CB -0.099 42.397 42.510 -0.025 0.000 2.078 490 c HN 0.380 nan 8.230 nan 0.000 0.528 491 G N 1.163 109.945 108.800 -0.031 0.000 2.508 491 G HA2 0.465 4.424 3.960 -0.002 0.000 0.212 491 G HA3 0.465 4.424 3.960 -0.002 0.000 0.212 491 G C 0.676 175.554 174.900 -0.037 0.000 1.206 491 G CA 1.117 46.198 45.100 -0.031 0.000 0.822 491 G HN 1.610 nan 8.290 nan 0.000 0.550 492 G N -0.271 108.507 108.800 -0.037 0.000 2.738 492 G HA2 0.555 4.514 3.960 -0.002 0.000 0.281 492 G HA3 0.555 4.514 3.960 -0.002 0.000 0.281 492 G C -0.338 174.534 174.900 -0.046 0.000 1.527 492 G CA 0.302 45.377 45.100 -0.043 0.000 1.132 492 G HN 0.547 nan 8.290 nan 0.000 0.569 493 G N -0.379 108.384 108.800 -0.062 0.000 2.471 493 G HA2 0.636 4.595 3.960 -0.002 0.000 0.332 493 G HA3 0.636 4.595 3.960 -0.002 0.000 0.332 493 G C -1.173 173.680 174.900 -0.078 0.000 1.176 493 G CA -0.777 44.284 45.100 -0.066 0.000 0.949 493 G HN 0.816 nan 8.290 nan 0.000 0.488 494 V N 1.284 121.158 119.914 -0.065 0.000 2.524 494 V HA 0.385 4.504 4.120 -0.002 0.000 0.297 494 V C -0.529 175.538 176.094 -0.046 0.000 1.035 494 V CA -0.651 61.612 62.300 -0.062 0.000 0.867 494 V CB 1.360 33.165 31.823 -0.029 0.000 1.004 494 V HN 0.959 nan 8.190 nan 0.000 0.426 495 Q N 3.870 123.625 119.800 -0.074 0.000 2.345 495 Q HA 0.777 5.115 4.340 -0.002 0.000 0.268 495 Q C -1.014 175.105 176.000 0.198 0.000 1.054 495 Q CA -0.987 54.824 55.803 0.013 0.000 0.835 495 Q CB 3.002 31.694 28.738 -0.077 0.000 1.339 495 Q HN 0.498 nan 8.270 nan 0.000 0.447 496 K N 0.865 121.427 120.400 0.270 0.000 2.168 496 K HA 0.579 4.898 4.320 -0.002 0.000 0.239 496 K C -0.933 175.790 176.600 0.204 0.000 0.999 496 K CA -0.899 55.548 56.287 0.266 0.000 0.900 496 K CB 1.659 34.230 32.500 0.119 0.000 1.111 496 K HN 0.579 nan 8.250 nan 0.000 0.452 497 R N 0.629 121.064 120.500 -0.107 0.000 2.561 497 R HA 0.227 4.566 4.340 -0.002 0.000 0.266 497 R C -1.731 174.510 176.300 -0.099 0.000 1.091 497 R CA -0.403 55.430 56.100 -0.446 0.000 0.927 497 R CB 1.622 30.989 30.300 -1.555 0.000 1.240 497 R HN 0.868 nan 8.270 nan 0.000 0.449 498 S N 2.713 118.468 115.700 0.093 0.000 2.599 498 S HA 0.720 5.189 4.470 -0.002 0.000 0.294 498 S C -0.543 174.152 174.600 0.158 0.000 1.094 498 S CA -1.013 57.303 58.200 0.192 0.000 0.931 498 S CB 2.708 65.951 63.200 0.072 0.000 1.093 498 S HN 0.664 nan 8.310 nan 0.000 0.488 499 R N -0.264 120.165 120.500 -0.118 0.000 2.912 499 R HA 0.745 5.084 4.340 -0.002 0.000 0.262 499 R C -1.792 174.463 176.300 -0.075 0.000 1.057 499 R CA -0.930 54.934 56.100 -0.393 0.000 0.981 499 R CB 1.244 30.870 30.300 -1.123 0.000 1.201 499 R HN 0.457 nan 8.270 nan 0.000 0.484 500 L N 0.761 122.014 121.223 0.050 0.000 2.410 500 L HA 0.336 4.674 4.340 -0.002 0.000 0.270 500 L C -0.897 176.106 176.870 0.221 0.000 0.983 500 L CA -0.820 54.101 54.840 0.136 0.000 0.822 500 L CB 1.742 43.825 42.059 0.039 0.000 1.285 500 L HN 0.739 nan 8.230 nan 0.000 0.409 501 c N 4.708 123.357 118.600 0.082 0.000 2.298 501 c HA 0.448 5.017 4.570 -0.002 0.000 0.451 501 c C 0.718 174.701 174.090 -0.177 0.000 1.028 501 c CA -0.244 55.927 56.329 -0.263 0.000 1.324 501 c CB -2.044 40.121 42.510 -0.575 0.000 1.534 501 c HN 0.833 nan 8.230 nan 0.000 0.528 502 N N 1.358 119.992 118.700 -0.109 0.000 2.193 502 N HA 0.088 4.827 4.740 -0.002 0.000 0.236 502 N C -0.602 174.859 175.510 -0.081 0.000 1.347 502 N CA -0.036 52.958 53.050 -0.094 0.000 0.812 502 N CB -0.775 37.677 38.487 -0.059 0.000 1.297 502 N HN 0.483 nan 8.380 nan 0.000 0.499 503 N N 1.645 120.292 118.700 -0.087 0.000 2.818 503 N HA 0.360 5.099 4.740 -0.002 0.000 0.301 503 N C -2.763 172.698 175.510 -0.081 0.000 1.821 503 N CA -1.138 51.873 53.050 -0.065 0.000 0.930 503 N CB 1.418 39.884 38.487 -0.035 0.000 1.263 503 N HN 0.162 nan 8.380 nan 0.000 0.487 504 P HA 0.333 nan 4.420 nan 0.000 0.284 504 P C -0.564 176.649 177.300 -0.146 0.000 1.287 504 P CA -0.359 62.677 63.100 -0.106 0.000 0.824 504 P CB 0.930 32.574 31.700 -0.093 0.000 1.180 505 T N 1.981 116.450 114.554 -0.142 0.000 2.869 505 T HA 0.303 4.652 4.350 -0.002 0.000 0.295 505 T C -2.197 172.392 174.700 -0.185 0.000 0.987 505 T CA -0.776 61.226 62.100 -0.163 0.000 1.109 505 T CB -0.340 68.442 68.868 -0.142 0.000 0.932 505 T HN 0.327 nan 8.240 nan 0.000 0.518 506 P HA 0.180 nan 4.420 nan 0.000 0.266 506 P C -0.419 176.746 177.300 -0.226 0.000 1.195 506 P CA -0.023 62.964 63.100 -0.188 0.000 0.768 506 P CB 0.484 32.082 31.700 -0.170 0.000 0.838 507 Q N 1.103 120.743 119.800 -0.267 0.000 2.462 507 Q HA 0.390 4.729 4.340 -0.002 0.000 0.285 507 Q C -0.528 175.256 176.000 -0.359 0.000 1.035 507 Q CA -0.856 54.657 55.803 -0.483 0.000 0.799 507 Q CB 1.543 29.773 28.738 -0.847 0.000 1.452 507 Q HN 0.360 nan 8.270 nan 0.000 0.404 508 F N 0.536 120.463 119.950 -0.039 0.000 3.027 508 F HA -0.287 4.239 4.527 -0.002 0.000 0.276 508 F C 1.032 176.811 175.800 -0.035 0.000 0.967 508 F CA 0.675 58.654 58.000 -0.034 0.000 0.929 508 F CB -1.838 37.142 39.000 -0.033 0.000 0.873 508 F HN 0.998 nan 8.300 nan 0.000 0.787 509 G N -0.811 108.029 108.800 0.065 0.000 2.162 509 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.260 509 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.260 509 G C 0.676 175.579 174.900 0.004 0.000 0.976 509 G CA 0.091 45.209 45.100 0.030 0.000 0.655 509 G HN 1.374 nan 8.290 nan 0.000 0.533 510 G N -0.325 108.466 108.800 -0.015 0.000 2.664 510 G HA2 0.444 4.403 3.960 -0.002 0.000 0.242 510 G HA3 0.444 4.403 3.960 -0.002 0.000 0.242 510 G C 0.315 175.177 174.900 -0.063 0.000 1.225 510 G CA 0.034 45.111 45.100 -0.038 0.000 0.849 510 G HN 0.512 nan 8.290 nan 0.000 0.581 511 K N 0.019 120.378 120.400 -0.069 0.000 2.202 511 K HA 0.130 4.449 4.320 -0.002 0.000 0.264 511 K C -0.007 176.517 176.600 -0.126 0.000 1.010 511 K CA -0.398 55.840 56.287 -0.081 0.000 0.940 511 K CB 0.780 33.238 32.500 -0.070 0.000 0.983 511 K HN 0.558 nan 8.250 nan 0.000 0.475 512 D N 0.543 120.866 120.400 -0.127 0.000 2.360 512 D HA 0.051 4.689 4.640 -0.002 0.000 0.242 512 D C -0.433 175.715 176.300 -0.252 0.000 1.184 512 D CA -0.525 53.366 54.000 -0.182 0.000 0.930 512 D CB 0.670 41.391 40.800 -0.131 0.000 1.161 512 D HN 0.356 nan 8.370 nan 0.000 0.447 513 c N 0.884 119.223 118.600 -0.436 0.000 2.657 513 c HA 0.330 4.899 4.570 -0.002 0.000 0.404 513 c C 0.144 174.061 174.090 -0.289 0.000 1.291 513 c CA -0.779 55.153 56.329 -0.662 0.000 2.218 513 c CB 0.413 41.895 42.510 -1.713 0.000 2.687 513 c HN 0.258 nan 8.230 nan 0.000 0.634 514 V N 3.276 123.145 119.914 -0.074 0.000 2.370 514 V HA 0.798 4.917 4.120 -0.002 0.000 0.279 514 V C 0.642 176.989 176.094 0.420 0.000 1.029 514 V CA 1.072 63.458 62.300 0.144 0.000 0.870 514 V CB 0.576 32.457 31.823 0.096 0.000 0.984 514 V HN 1.367 nan 8.190 nan 0.000 0.451 515 G N 4.607 113.629 108.800 0.371 0.000 2.353 515 G HA2 0.091 4.050 3.960 -0.002 0.000 0.424 515 G HA3 0.091 4.050 3.960 -0.002 0.000 0.424 515 G C -1.552 173.521 174.900 0.289 0.000 1.320 515 G CA -0.649 44.640 45.100 0.314 0.000 0.995 515 G HN 0.734 nan 8.290 nan 0.000 0.580 516 D N -0.514 119.935 120.400 0.082 0.000 2.304 516 D HA 0.449 5.088 4.640 -0.002 0.000 0.247 516 D C 1.268 177.475 176.300 -0.154 0.000 1.089 516 D CA -0.455 53.572 54.000 0.043 0.000 0.910 516 D CB 1.806 42.646 40.800 0.067 0.000 1.199 516 D HN 0.363 nan 8.370 nan 0.000 0.426 517 V N 0.692 120.593 119.914 -0.022 0.000 2.788 517 V HA -0.008 4.111 4.120 -0.002 0.000 0.251 517 V C 0.685 176.765 176.094 -0.023 0.000 1.068 517 V CA 1.286 63.535 62.300 -0.086 0.000 1.090 517 V CB -0.058 31.822 31.823 0.096 0.000 0.710 517 V HN 0.647 nan 8.190 nan 0.000 0.467 518 T N -0.191 114.413 114.554 0.084 0.000 2.893 518 T HA 0.530 4.878 4.350 -0.002 0.000 0.291 518 T C -0.796 173.984 174.700 0.133 0.000 1.028 518 T CA -0.387 61.799 62.100 0.142 0.000 0.995 518 T CB 2.741 71.657 68.868 0.080 0.000 1.051 518 T HN 0.305 nan 8.240 nan 0.000 0.470 519 E N 1.345 121.551 120.200 0.011 0.000 2.248 519 E HA 0.480 4.829 4.350 -0.002 0.000 0.267 519 E C -1.135 175.506 176.600 0.069 0.000 0.877 519 E CA -0.658 55.690 56.400 -0.087 0.000 0.759 519 E CB 1.339 30.709 29.700 -0.551 0.000 1.182 519 E HN 0.588 nan 8.360 nan 0.000 0.418 520 N N 1.797 120.576 118.700 0.131 0.000 2.362 520 N HA 0.394 5.133 4.740 -0.002 0.000 0.299 520 N C -1.585 173.982 175.510 0.095 0.000 1.170 520 N CA -0.677 52.464 53.050 0.151 0.000 0.825 520 N CB 1.770 40.297 38.487 0.067 0.000 1.299 520 N HN 0.429 nan 8.380 nan 0.000 0.502 521 Q N 0.755 120.527 119.800 -0.046 0.000 2.503 521 Q HA 0.348 4.687 4.340 -0.002 0.000 0.268 521 Q C -1.878 173.984 176.000 -0.230 0.000 0.982 521 Q CA -0.649 55.038 55.803 -0.194 0.000 0.907 521 Q CB 1.005 29.495 28.738 -0.414 0.000 1.467 521 Q HN 0.508 nan 8.270 nan 0.000 0.394 522 I N 2.447 122.910 120.570 -0.179 0.000 2.575 522 I HA 0.405 4.574 4.170 -0.002 0.000 0.285 522 I C 0.201 176.196 176.117 -0.204 0.000 1.085 522 I CA -0.185 61.023 61.300 -0.154 0.000 1.403 522 I CB 0.697 38.633 38.000 -0.105 0.000 1.409 522 I HN 0.842 nan 8.210 nan 0.000 0.557 523 c N 2.496 120.989 118.600 -0.179 0.000 3.236 523 c HA 0.523 5.092 4.570 -0.002 0.000 0.312 523 c C 0.320 174.334 174.090 -0.126 0.000 1.374 523 c CA -1.079 55.138 56.329 -0.188 0.000 1.455 523 c CB 1.287 43.653 42.510 -0.241 0.000 1.834 523 c HN 0.856 nan 8.230 nan 0.000 0.460 524 N N 0.363 118.994 118.700 -0.115 0.000 2.678 524 N HA -0.182 4.557 4.740 -0.002 0.000 0.249 524 N C -0.127 175.342 175.510 -0.068 0.000 1.119 524 N CA 1.518 54.518 53.050 -0.082 0.000 0.718 524 N CB -0.544 37.900 38.487 -0.072 0.000 1.060 524 N HN 0.959 nan 8.380 nan 0.000 0.552 525 K N 1.302 121.659 120.400 -0.073 0.000 2.220 525 K HA 0.174 4.493 4.320 -0.002 0.000 0.283 525 K C -0.247 176.323 176.600 -0.050 0.000 1.098 525 K CA 0.278 56.530 56.287 -0.059 0.000 0.928 525 K CB 0.353 32.815 32.500 -0.062 0.000 1.214 525 K HN 0.304 nan 8.250 nan 0.000 0.442 526 Q N 0.942 120.717 119.800 -0.042 0.000 2.815 526 Q HA 0.068 4.407 4.340 -0.002 0.000 0.315 526 Q C -1.501 174.481 176.000 -0.030 0.000 0.864 526 Q CA -0.988 54.794 55.803 -0.036 0.000 0.763 526 Q CB 0.847 29.563 28.738 -0.037 0.000 1.437 526 Q HN 0.754 nan 8.270 nan 0.000 0.472 527 D N 0.713 121.098 120.400 -0.025 0.000 3.167 527 D HA -0.148 4.491 4.640 -0.002 0.000 0.232 527 D C -0.345 175.943 176.300 -0.021 0.000 1.231 527 D CA 0.400 54.387 54.000 -0.021 0.000 0.845 527 D CB 0.055 40.844 40.800 -0.019 0.000 1.157 527 D HN 0.390 nan 8.370 nan 0.000 0.576 528 c N 0.000 118.588 118.600 -0.020 0.000 2.653 528 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 528 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 528 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 528 c HN 0.000 nan 8.230 nan 0.000 0.568