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 2vpv_1_A DATA FIRST_RESID 437 DATA SEQUENCE ENFALEIMFD KHKEYFASGI LKLPAISGQK KLSNSFRTYI TFHVIQGIVE DATA SEQUENCE VTVCKNKFLS VKGSTFQIPA FNEYAIANRG NDEAKMFFVQ VTVS 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 437 E HA 0.000 nan 4.350 nan 0.000 0.291 437 E C 0.000 176.648 176.600 0.079 0.000 1.382 437 E CA 0.000 56.414 56.400 0.024 0.000 0.976 437 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 438 N N 1.761 120.515 118.700 0.089 0.000 2.463 438 N HA 0.644 5.384 4.740 0.000 0.000 0.270 438 N C -0.052 175.610 175.510 0.254 0.000 1.205 438 N CA -0.085 53.037 53.050 0.121 0.000 0.974 438 N CB 1.235 39.743 38.487 0.035 0.000 1.197 438 N HN 0.304 nan 8.380 nan 0.000 0.504 439 F N -2.418 117.509 119.950 -0.038 0.000 2.654 439 F HA 0.670 5.197 4.527 0.000 0.000 0.314 439 F C -0.934 174.876 175.800 0.016 0.000 1.116 439 F CA -1.143 56.852 58.000 -0.008 0.000 1.017 439 F CB 0.359 39.352 39.000 -0.013 0.000 1.285 439 F HN 0.474 nan 8.300 nan 0.000 0.448 440 A N 2.931 125.758 122.820 0.011 0.000 2.450 440 A HA 0.987 5.307 4.320 0.000 0.000 0.281 440 A C -1.054 176.639 177.584 0.181 0.000 1.372 440 A CA -0.532 51.499 52.037 -0.011 0.000 0.886 440 A CB 1.052 20.071 19.000 0.032 0.000 1.462 440 A HN 1.419 nan 8.150 nan 0.000 0.514 441 L N -3.751 117.561 121.223 0.147 0.000 3.204 441 L HA 0.505 4.845 4.340 0.000 0.000 0.300 441 L C -1.794 175.203 176.870 0.212 0.000 0.932 441 L CA -0.073 54.901 54.840 0.224 0.000 1.041 441 L CB 1.527 43.784 42.059 0.330 0.000 1.617 441 L HN 0.728 nan 8.230 nan 0.000 0.369 442 E N 1.102 121.503 120.200 0.335 0.000 3.286 442 E HA 0.455 4.805 4.350 0.000 0.000 0.309 442 E C -1.742 175.010 176.600 0.253 0.000 1.174 442 E CA 0.117 56.672 56.400 0.257 0.000 0.984 442 E CB 0.448 30.304 29.700 0.260 0.000 1.401 442 E HN 0.434 nan 8.360 nan 0.000 0.388 443 I N 2.507 123.206 120.570 0.215 0.000 2.353 443 I HA 0.352 4.522 4.170 0.000 0.000 0.293 443 I C -0.010 176.191 176.117 0.140 0.000 0.992 443 I CA -0.525 60.895 61.300 0.199 0.000 1.268 443 I CB 0.939 39.055 38.000 0.194 0.000 1.387 443 I HN 0.226 nan 8.210 nan 0.000 0.478 444 M N 7.534 127.194 119.600 0.100 0.000 2.080 444 M HA 0.355 4.835 4.480 0.000 0.000 0.350 444 M C -1.131 175.312 176.300 0.239 0.000 1.173 444 M CA -0.239 55.136 55.300 0.123 0.000 1.052 444 M CB 0.679 33.321 32.600 0.071 0.000 1.577 444 M HN 0.376 nan 8.290 nan 0.000 0.455 445 F N 3.416 123.378 119.950 0.020 0.000 3.055 445 F HA 0.243 4.770 4.527 0.000 0.000 0.358 445 F C -1.299 174.500 175.800 -0.002 0.000 1.262 445 F CA -1.392 56.614 58.000 0.011 0.000 1.172 445 F CB 0.830 39.830 39.000 0.001 0.000 1.503 445 F HN 0.488 nan 8.300 nan 0.000 0.621 446 D N 5.584 125.815 120.400 -0.282 0.000 2.485 446 D HA 0.176 4.817 4.640 0.000 0.000 0.229 446 D C 1.016 176.916 176.300 -0.666 0.000 1.101 446 D CA -0.236 53.542 54.000 -0.371 0.000 0.906 446 D CB 0.978 41.705 40.800 -0.121 0.000 1.019 446 D HN 0.727 nan 8.370 nan 0.000 0.516 447 K N 2.289 122.029 120.400 -1.101 0.000 2.442 447 K HA -0.149 4.171 4.320 0.000 0.000 0.199 447 K C 0.563 176.809 176.600 -0.589 0.000 1.044 447 K CA 1.096 56.684 56.287 -1.166 0.000 0.941 447 K CB -0.025 31.868 32.500 -1.011 0.000 0.759 447 K HN 0.355 nan 8.250 nan 0.000 0.472 448 H N 0.103 119.024 119.070 -0.248 0.000 2.575 448 H HA 0.204 4.760 4.556 0.000 0.000 0.267 448 H C 1.039 176.321 175.328 -0.076 0.000 0.966 448 H CA 0.358 56.332 56.048 -0.123 0.000 1.165 448 H CB 0.685 30.389 29.762 -0.097 0.000 1.433 448 H HN 0.188 nan 8.280 nan 0.000 0.544 449 K N 0.724 121.128 120.400 0.006 0.000 2.399 449 K HA 0.100 4.420 4.320 0.000 0.000 0.196 449 K C 0.792 177.424 176.600 0.053 0.000 1.117 449 K CA 0.347 56.652 56.287 0.031 0.000 0.965 449 K CB 1.679 34.191 32.500 0.021 0.000 0.983 449 K HN 0.509 nan 8.250 nan 0.000 0.531 450 E N -1.420 118.812 120.200 0.054 0.000 2.412 450 E HA 0.107 4.457 4.350 0.000 0.000 0.279 450 E C -0.279 176.469 176.600 0.247 0.000 0.984 450 E CA -0.667 55.830 56.400 0.163 0.000 0.788 450 E CB 0.631 30.450 29.700 0.198 0.000 1.277 450 E HN -0.111 nan 8.360 nan 0.000 0.455 451 Y N 1.474 121.848 120.300 0.123 0.000 2.301 451 Y HA 0.274 4.824 4.550 0.000 0.000 0.295 451 Y C -0.117 175.755 175.900 -0.045 0.000 1.119 451 Y CA 0.697 58.770 58.100 -0.045 0.000 1.162 451 Y CB 0.456 38.723 38.460 -0.321 0.000 1.046 451 Y HN 0.448 nan 8.280 nan 0.000 0.538 452 F N 0.448 120.535 119.950 0.227 0.000 2.425 452 F HA 0.612 5.139 4.527 0.000 0.000 0.331 452 F C 0.444 176.177 175.800 -0.111 0.000 1.085 452 F CA -0.958 57.027 58.000 -0.025 0.000 1.028 452 F CB 0.855 39.892 39.000 0.062 0.000 1.177 452 F HN -0.086 nan 8.300 nan 0.000 0.487 453 A N 1.734 124.322 122.820 -0.387 0.000 2.316 453 A HA 0.747 5.067 4.320 0.000 0.000 0.284 453 A C -0.225 177.295 177.584 -0.106 0.000 1.115 453 A CA 0.009 51.830 52.037 -0.361 0.000 0.812 453 A CB 0.453 19.031 19.000 -0.703 0.000 1.064 453 A HN 0.880 nan 8.150 nan 0.000 0.489 454 S N 0.016 115.647 115.700 -0.115 0.000 2.643 454 S HA 0.939 5.409 4.470 0.000 0.000 0.270 454 S C -0.203 174.003 174.600 -0.658 0.000 1.166 454 S CA -0.033 57.903 58.200 -0.441 0.000 0.815 454 S CB 1.171 64.154 63.200 -0.361 0.000 1.139 454 S HN 2.448 nan 8.310 nan 0.000 0.472 455 G N -0.229 107.743 108.800 -1.381 0.000 2.356 455 G HA2 0.460 4.420 3.960 0.000 0.000 0.281 455 G HA3 0.460 4.420 3.960 0.000 0.000 0.281 455 G C -2.224 172.102 174.900 -0.956 0.000 1.246 455 G CA -0.529 43.986 45.100 -0.976 0.000 0.889 455 G HN 0.934 nan 8.290 nan 0.000 0.486 456 I N 0.644 121.061 120.570 -0.255 0.000 2.569 456 I HA 0.468 4.638 4.170 0.000 0.000 0.290 456 I C -1.228 175.099 176.117 0.349 0.000 1.088 456 I CA -0.537 60.825 61.300 0.104 0.000 1.047 456 I CB 1.666 39.743 38.000 0.128 0.000 1.237 456 I HN 0.503 nan 8.210 nan 0.000 0.421 457 L N 7.021 128.517 121.223 0.454 0.000 2.296 457 L HA 0.503 4.844 4.340 0.000 0.000 0.286 457 L C -0.642 176.352 176.870 0.206 0.000 1.023 457 L CA -0.001 55.066 54.840 0.377 0.000 0.812 457 L CB 0.959 43.300 42.059 0.469 0.000 1.223 457 L HN 0.474 nan 8.230 nan 0.000 0.421 458 K N 6.366 126.836 120.400 0.116 0.000 2.323 458 K HA 0.577 4.897 4.320 0.000 0.000 0.259 458 K C -1.444 175.146 176.600 -0.016 0.000 0.947 458 K CA -0.506 55.816 56.287 0.057 0.000 0.819 458 K CB 1.744 34.279 32.500 0.058 0.000 1.109 458 K HN 0.560 nan 8.250 nan 0.000 0.429 459 L N 5.298 126.501 121.223 -0.033 0.000 2.316 459 L HA 0.396 4.736 4.340 0.000 0.000 0.280 459 L C -2.200 174.639 176.870 -0.051 0.000 1.006 459 L CA -2.397 52.394 54.840 -0.081 0.000 0.836 459 L CB 1.378 43.369 42.059 -0.114 0.000 1.221 459 L HN 0.360 nan 8.230 nan 0.000 0.418 460 P HA -0.017 nan 4.420 nan 0.000 0.267 460 P C 0.198 177.474 177.300 -0.040 0.000 1.200 460 P CA -0.200 62.879 63.100 -0.035 0.000 0.772 460 P CB 1.054 32.735 31.700 -0.032 0.000 0.855 461 A N 2.693 125.496 122.820 -0.028 0.000 2.252 461 A HA 0.052 4.372 4.320 0.000 0.000 0.207 461 A C 0.890 178.456 177.584 -0.030 0.000 1.194 461 A CA 0.224 52.244 52.037 -0.028 0.000 0.809 461 A CB -0.958 18.030 19.000 -0.018 0.000 0.814 461 A HN 0.485 nan 8.150 nan 0.000 0.482 462 I N 0.897 121.447 120.570 -0.033 0.000 2.371 462 I HA 0.048 4.218 4.170 0.000 0.000 0.290 462 I C 1.659 177.751 176.117 -0.042 0.000 1.028 462 I CA 0.286 61.566 61.300 -0.033 0.000 1.345 462 I CB 1.415 39.398 38.000 -0.028 0.000 1.407 462 I HN 0.272 nan 8.210 nan 0.000 0.501 463 S N 3.810 119.485 115.700 -0.041 0.000 2.641 463 S HA -0.065 4.405 4.470 0.000 0.000 0.239 463 S C 1.641 176.214 174.600 -0.046 0.000 0.972 463 S CA 0.546 58.718 58.200 -0.047 0.000 0.954 463 S CB -0.724 62.450 63.200 -0.042 0.000 0.767 463 S HN 0.843 nan 8.310 nan 0.000 0.539 464 G N 0.237 109.013 108.800 -0.040 0.000 2.650 464 G HA2 0.039 3.999 3.960 0.000 0.000 0.214 464 G HA3 0.039 3.999 3.960 0.000 0.000 0.214 464 G C 1.342 176.214 174.900 -0.047 0.000 1.136 464 G CA 0.097 45.174 45.100 -0.038 0.000 0.789 464 G HN 0.516 nan 8.290 nan 0.000 0.536 465 Q N -0.076 119.687 119.800 -0.062 0.000 2.149 465 Q HA 0.114 4.454 4.340 0.000 0.000 0.221 465 Q C 0.376 176.305 176.000 -0.119 0.000 0.807 465 Q CA -0.212 55.542 55.803 -0.081 0.000 1.000 465 Q CB 0.891 29.584 28.738 -0.074 0.000 1.157 465 Q HN 0.596 nan 8.270 nan 0.000 0.487 466 K N 1.644 121.977 120.400 -0.112 0.000 2.604 466 K HA -0.097 4.223 4.320 0.000 0.000 0.278 466 K C -0.403 176.119 176.600 -0.129 0.000 0.975 466 K CA 0.974 57.185 56.287 -0.126 0.000 1.066 466 K CB 0.342 32.784 32.500 -0.097 0.000 0.840 466 K HN -0.250 nan 8.250 nan 0.000 0.491 467 K N 3.371 123.683 120.400 -0.147 0.000 2.656 467 K HA 0.217 4.537 4.320 0.000 0.000 0.241 467 K C -1.062 175.622 176.600 0.140 0.000 0.967 467 K CA -0.853 55.367 56.287 -0.111 0.000 0.946 467 K CB 1.096 33.175 32.500 -0.701 0.000 1.164 467 K HN 0.537 nan 8.250 nan 0.000 0.459 468 L N 1.781 123.058 121.223 0.090 0.000 2.417 468 L HA 0.457 4.797 4.340 0.000 0.000 0.268 468 L C -0.098 176.689 176.870 -0.137 0.000 1.158 468 L CA 1.060 55.877 54.840 -0.039 0.000 0.819 468 L CB 1.427 43.450 42.059 -0.061 0.000 1.112 468 L HN 0.758 nan 8.230 nan 0.000 0.458 469 S N 3.740 119.168 115.700 -0.453 0.000 2.694 469 S HA 0.498 4.968 4.470 0.000 0.000 0.273 469 S C -1.627 172.567 174.600 -0.677 0.000 1.180 469 S CA -0.692 57.072 58.200 -0.726 0.000 0.864 469 S CB 1.397 63.781 63.200 -1.360 0.000 1.198 469 S HN 0.867 nan 8.310 nan 0.000 0.499 470 N N 0.173 118.505 118.700 -0.613 0.000 2.371 470 N HA 0.266 5.006 4.740 0.000 0.000 0.280 470 N C 0.232 175.428 175.510 -0.523 0.000 1.084 470 N CA 0.278 52.996 53.050 -0.554 0.000 0.892 470 N CB 2.021 39.963 38.487 -0.908 0.000 1.653 470 N HN 0.602 nan 8.380 nan 0.000 0.480 471 S N 2.234 117.796 115.700 -0.230 0.000 2.489 471 S HA 0.136 4.606 4.470 0.000 0.000 0.228 471 S C 0.984 175.468 174.600 -0.194 0.000 0.995 471 S CA 0.160 58.257 58.200 -0.172 0.000 0.934 471 S CB -0.508 62.565 63.200 -0.213 0.000 0.771 471 S HN 0.624 nan 8.310 nan 0.000 0.522 472 F N 0.872 120.744 119.950 -0.131 0.000 2.216 472 F HA -0.304 4.223 4.527 0.000 0.000 0.313 472 F C 1.413 176.920 175.800 -0.488 0.000 1.030 472 F CA 1.261 59.169 58.000 -0.153 0.000 0.956 472 F CB -0.702 38.241 39.000 -0.096 0.000 4.025 472 F HN 0.107 nan 8.300 nan 0.000 0.164 473 R N 1.564 121.970 120.500 -0.157 0.000 3.782 473 R HA 0.262 4.602 4.340 0.000 0.000 0.291 473 R C -0.829 175.183 176.300 -0.479 0.000 1.539 473 R CA 0.861 56.676 56.100 -0.474 0.000 1.345 473 R CB -0.245 29.995 30.300 -0.099 0.000 1.408 473 R HN 0.558 nan 8.270 nan 0.000 0.654 474 T N -3.157 111.059 114.554 -0.564 0.000 2.894 474 T HA 0.376 4.726 4.350 0.000 0.000 0.309 474 T C -0.954 173.410 174.700 -0.560 0.000 1.208 474 T CA -0.717 61.115 62.100 -0.446 0.000 1.016 474 T CB 1.315 70.038 68.868 -0.242 0.000 1.192 474 T HN 0.034 nan 8.240 nan 0.000 0.491 475 Y N 0.742 120.936 120.300 -0.178 0.000 2.360 475 Y HA 0.743 5.293 4.550 0.000 0.000 0.337 475 Y C 0.175 175.969 175.900 -0.178 0.000 1.039 475 Y CA -1.206 56.801 58.100 -0.155 0.000 1.109 475 Y CB 1.465 39.870 38.460 -0.093 0.000 1.201 475 Y HN 0.574 nan 8.280 nan 0.000 0.458 476 I N 2.159 122.680 120.570 -0.081 0.000 2.509 476 I HA 0.440 4.610 4.170 0.000 0.000 0.293 476 I C -0.635 175.321 176.117 -0.268 0.000 1.020 476 I CA -0.624 60.506 61.300 -0.284 0.000 1.088 476 I CB 2.314 40.009 38.000 -0.507 0.000 1.267 476 I HN 0.542 nan 8.210 nan 0.000 0.430 477 T N 5.179 119.527 114.554 -0.344 0.000 2.807 477 T HA 0.590 4.940 4.350 0.000 0.000 0.279 477 T C -0.686 173.729 174.700 -0.475 0.000 0.993 477 T CA -0.351 61.581 62.100 -0.280 0.000 0.970 477 T CB 0.770 69.547 68.868 -0.152 0.000 0.950 477 T HN 0.116 nan 8.240 nan 0.000 0.441 478 F N 1.559 121.266 119.950 -0.405 0.000 2.458 478 F HA 0.537 5.064 4.527 0.000 0.000 0.330 478 F C 0.415 176.059 175.800 -0.261 0.000 1.082 478 F CA -0.818 56.905 58.000 -0.462 0.000 0.995 478 F CB 1.465 39.796 39.000 -1.115 0.000 1.170 478 F HN 0.569 nan 8.300 nan 0.000 0.478 479 H N 0.990 120.127 119.070 0.112 0.000 2.924 479 H HA 0.488 5.044 4.556 0.000 0.000 0.333 479 H C -1.471 173.991 175.328 0.224 0.000 0.979 479 H CA -0.639 55.508 56.048 0.165 0.000 1.326 479 H CB 1.296 31.186 29.762 0.215 0.000 1.600 479 H HN 0.363 nan 8.280 nan 0.000 0.520 480 V N 8.473 128.283 119.914 -0.173 0.000 2.403 480 V HA -0.021 4.099 4.120 0.000 0.000 0.265 480 V C 1.769 177.801 176.094 -0.104 0.000 1.034 480 V CA 0.675 62.957 62.300 -0.030 0.000 1.036 480 V CB -0.699 31.155 31.823 0.051 0.000 1.032 480 V HN 0.830 nan 8.190 nan 0.000 0.478 481 I N 1.888 122.491 120.570 0.055 0.000 3.228 481 I HA 0.272 4.442 4.170 0.000 0.000 0.279 481 I C 0.751 176.901 176.117 0.054 0.000 1.221 481 I CA 0.580 61.927 61.300 0.078 0.000 1.458 481 I CB 0.252 38.335 38.000 0.139 0.000 1.105 481 I HN 0.640 nan 8.210 nan 0.000 0.445 482 Q N 1.098 120.932 119.800 0.055 0.000 2.320 482 Q HA 0.551 4.891 4.340 0.000 0.000 0.272 482 Q C -0.549 175.473 176.000 0.037 0.000 1.023 482 Q CA -0.039 55.789 55.803 0.041 0.000 0.855 482 Q CB 2.198 30.961 28.738 0.042 0.000 1.367 482 Q HN 0.516 nan 8.270 nan 0.000 0.406 483 G N 1.756 110.571 108.800 0.024 0.000 2.498 483 G HA2 0.017 3.977 3.960 0.000 0.000 0.651 483 G HA3 0.017 3.977 3.960 0.000 0.000 0.651 483 G C -1.413 173.494 174.900 0.012 0.000 1.284 483 G CA -0.496 44.613 45.100 0.016 0.000 0.950 483 G HN 0.665 nan 8.290 nan 0.000 0.511 484 I N 0.647 121.216 120.570 -0.001 0.000 2.478 484 I HA 0.564 4.734 4.170 0.000 0.000 0.287 484 I C 0.411 176.508 176.117 -0.034 0.000 1.042 484 I CA -1.163 60.131 61.300 -0.009 0.000 1.067 484 I CB 1.910 39.902 38.000 -0.013 0.000 1.233 484 I HN 0.842 nan 8.210 nan 0.000 0.431 485 V N 1.915 121.797 119.914 -0.053 0.000 2.960 485 V HA 0.656 4.776 4.120 0.000 0.000 0.315 485 V C -0.654 175.324 176.094 -0.193 0.000 1.087 485 V CA -0.675 61.556 62.300 -0.115 0.000 0.982 485 V CB 1.983 33.736 31.823 -0.117 0.000 1.039 485 V HN 0.826 nan 8.190 nan 0.000 0.437 486 E N 1.795 121.852 120.200 -0.239 0.000 2.145 486 E HA 0.640 4.990 4.350 0.000 0.000 0.270 486 E C -1.426 174.888 176.600 -0.476 0.000 0.906 486 E CA -0.660 55.547 56.400 -0.321 0.000 0.761 486 E CB 2.016 31.588 29.700 -0.213 0.000 1.116 486 E HN 0.742 nan 8.360 nan 0.000 0.408 487 V N 3.677 123.084 119.914 -0.844 0.000 2.539 487 V HA 0.391 4.511 4.120 0.000 0.000 0.292 487 V C -0.053 175.600 176.094 -0.734 0.000 1.045 487 V CA -0.512 61.189 62.300 -0.998 0.000 0.945 487 V CB 1.828 32.528 31.823 -1.872 0.000 0.993 487 V HN 0.755 nan 8.190 nan 0.000 0.464 488 T N 4.039 118.369 114.554 -0.373 0.000 2.815 488 T HA 0.656 5.006 4.350 0.000 0.000 0.289 488 T C -0.638 174.045 174.700 -0.029 0.000 1.000 488 T CA -0.342 61.652 62.100 -0.177 0.000 0.958 488 T CB 1.307 70.104 68.868 -0.117 0.000 0.944 488 T HN 0.424 nan 8.240 nan 0.000 0.442 489 V N 2.187 122.125 119.914 0.040 0.000 2.841 489 V HA 0.489 4.609 4.120 0.000 0.000 0.310 489 V C 1.089 177.245 176.094 0.104 0.000 1.090 489 V CA -1.077 61.299 62.300 0.127 0.000 0.930 489 V CB 1.260 33.201 31.823 0.198 0.000 1.014 489 V HN 1.209 nan 8.190 nan 0.000 0.425 490 C N 2.651 122.007 119.300 0.093 0.000 0.606 490 C HA -0.259 4.201 4.460 0.000 0.000 0.037 490 C C 1.482 176.504 174.990 0.052 0.000 0.295 490 C CA 2.015 61.075 59.018 0.070 0.000 0.542 490 C CB -0.807 26.980 27.740 0.078 0.000 3.212 490 C HN 1.198 nan 8.230 nan 0.000 1.113 491 K N 1.729 122.161 120.400 0.053 0.000 3.045 491 K HA 0.543 4.863 4.320 0.000 0.000 0.214 491 K C -0.685 175.945 176.600 0.049 0.000 1.213 491 K CA 0.004 56.315 56.287 0.039 0.000 1.111 491 K CB 0.114 32.632 32.500 0.031 0.000 1.454 491 K HN 0.547 nan 8.250 nan 0.000 0.498 492 N N 1.677 120.414 118.700 0.062 0.000 2.455 492 N HA 0.205 4.945 4.740 0.000 0.000 0.285 492 N C -1.461 174.084 175.510 0.057 0.000 1.080 492 N CA -0.695 52.409 53.050 0.090 0.000 0.932 492 N CB 2.022 40.607 38.487 0.164 0.000 1.610 492 N HN 0.215 nan 8.380 nan 0.000 0.493 493 K N 1.434 121.851 120.400 0.028 0.000 2.138 493 K HA 0.589 4.909 4.320 0.000 0.000 0.263 493 K C -0.807 175.822 176.600 0.050 0.000 0.965 493 K CA -0.513 55.735 56.287 -0.064 0.000 0.868 493 K CB 1.220 33.678 32.500 -0.071 0.000 1.083 493 K HN 0.497 nan 8.250 nan 0.000 0.443 494 F N -0.138 119.751 119.950 -0.103 0.000 2.645 494 F HA 0.496 5.023 4.527 0.000 0.000 0.310 494 F C -1.619 174.100 175.800 -0.136 0.000 1.102 494 F CA -1.566 56.373 58.000 -0.102 0.000 0.952 494 F CB 0.542 39.487 39.000 -0.092 0.000 1.326 494 F HN 0.051 nan 8.300 nan 0.000 0.456 495 L N 2.215 123.512 121.223 0.123 0.000 2.289 495 L HA 0.623 4.963 4.340 0.000 0.000 0.285 495 L C -0.290 176.657 176.870 0.129 0.000 1.049 495 L CA -0.150 54.705 54.840 0.025 0.000 0.804 495 L CB 1.347 43.418 42.059 0.021 0.000 1.195 495 L HN 0.791 nan 8.230 nan 0.000 0.428 496 S N 2.171 117.897 115.700 0.045 0.000 2.502 496 S HA 0.795 5.265 4.470 0.000 0.000 0.304 496 S C -0.393 174.250 174.600 0.071 0.000 1.097 496 S CA -0.670 57.601 58.200 0.118 0.000 1.045 496 S CB 1.989 65.291 63.200 0.171 0.000 1.019 496 S HN 0.436 nan 8.310 nan 0.000 0.481 497 V N 0.610 120.568 119.914 0.072 0.000 3.166 497 V HA 0.633 4.753 4.120 0.000 0.000 0.317 497 V C 0.074 176.186 176.094 0.030 0.000 1.136 497 V CA -1.397 60.927 62.300 0.041 0.000 1.035 497 V CB 0.946 32.787 31.823 0.030 0.000 1.110 497 V HN 0.804 nan 8.190 nan 0.000 0.450 498 K N 0.391 120.800 120.400 0.015 0.000 2.543 498 K HA 0.227 4.547 4.320 0.000 0.000 0.279 498 K C 1.247 177.834 176.600 -0.022 0.000 1.001 498 K CA 1.569 57.852 56.287 -0.007 0.000 1.088 498 K CB -0.347 32.159 32.500 0.009 0.000 0.863 498 K HN 1.735 nan 8.250 nan 0.000 0.488 499 G N 1.990 110.730 108.800 -0.100 0.000 2.241 499 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 499 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 499 G C 0.059 174.930 174.900 -0.049 0.000 0.998 499 G CA 0.425 45.492 45.100 -0.055 0.000 0.621 499 G HN 0.873 nan 8.290 nan 0.000 0.519 500 S N -0.410 115.263 115.700 -0.043 0.000 2.652 500 S HA 0.767 5.237 4.470 0.000 0.000 0.270 500 S C -0.214 174.446 174.600 0.100 0.000 1.243 500 S CA 0.700 58.940 58.200 0.066 0.000 0.999 500 S CB 2.275 65.541 63.200 0.110 0.000 0.973 500 S HN 0.743 nan 8.310 nan 0.000 0.544 501 T N 2.573 117.262 114.554 0.224 0.000 2.991 501 T HA 0.580 4.930 4.350 0.000 0.000 0.303 501 T C -0.997 173.885 174.700 0.304 0.000 1.015 501 T CA -0.517 61.738 62.100 0.259 0.000 1.007 501 T CB 0.370 69.400 68.868 0.269 0.000 1.034 501 T HN 0.652 nan 8.240 nan 0.000 0.446 502 F N 0.553 120.641 119.950 0.231 0.000 2.611 502 F HA 0.849 5.376 4.527 0.000 0.000 0.324 502 F C -0.552 175.399 175.800 0.251 0.000 1.061 502 F CA -1.234 56.895 58.000 0.215 0.000 0.954 502 F CB 1.528 40.754 39.000 0.376 0.000 1.301 502 F HN 0.280 nan 8.300 nan 0.000 0.482 503 Q N 1.672 121.668 119.800 0.326 0.000 2.372 503 Q HA 0.533 4.873 4.340 0.000 0.000 0.273 503 Q C -1.506 174.626 176.000 0.219 0.000 1.078 503 Q CA -1.044 54.866 55.803 0.178 0.000 0.806 503 Q CB 3.198 31.991 28.738 0.092 0.000 1.332 503 Q HN 0.509 nan 8.270 nan 0.000 0.435 504 I N 3.826 124.459 120.570 0.105 0.000 2.362 504 I HA 0.373 4.543 4.170 0.000 0.000 0.289 504 I C -2.160 173.972 176.117 0.026 0.000 0.994 504 I CA -2.602 58.702 61.300 0.006 0.000 1.158 504 I CB 0.867 38.693 38.000 -0.289 0.000 1.315 504 I HN 0.350 nan 8.210 nan 0.000 0.451 505 P HA 0.230 nan 4.420 nan 0.000 0.274 505 P C -0.353 176.898 177.300 -0.081 0.000 1.246 505 P CA -0.396 62.796 63.100 0.154 0.000 0.795 505 P CB 0.915 32.716 31.700 0.169 0.000 1.006 506 A N 0.987 123.594 122.820 -0.356 0.000 2.406 506 A HA 0.326 4.646 4.320 0.000 0.000 0.243 506 A C 0.134 177.457 177.584 -0.435 0.000 1.082 506 A CA -0.296 51.275 52.037 -0.777 0.000 0.786 506 A CB -1.299 16.837 19.000 -1.440 0.000 1.029 506 A HN 0.593 nan 8.150 nan 0.000 0.495 507 F N -1.347 118.527 119.950 -0.127 0.000 3.091 507 F HA -0.221 4.306 4.527 0.000 0.000 0.288 507 F C 0.164 175.923 175.800 -0.069 0.000 0.907 507 F CA 0.990 58.944 58.000 -0.077 0.000 1.028 507 F CB -2.028 36.949 39.000 -0.037 0.000 1.022 507 F HN 0.573 nan 8.300 nan 0.000 0.665 508 N N 0.665 119.367 118.700 0.004 0.000 2.314 508 N HA 0.372 5.112 4.740 0.000 0.000 0.294 508 N C -0.435 175.095 175.510 0.035 0.000 1.029 508 N CA -0.803 52.270 53.050 0.040 0.000 0.845 508 N CB 1.240 39.764 38.487 0.061 0.000 1.321 508 N HN 0.203 nan 8.380 nan 0.000 0.481 509 E N 1.390 121.600 120.200 0.016 0.000 2.360 509 E HA 0.165 4.515 4.350 0.000 0.000 0.269 509 E C -1.048 175.626 176.600 0.123 0.000 1.022 509 E CA 0.157 56.550 56.400 -0.012 0.000 0.887 509 E CB 0.484 30.156 29.700 -0.046 0.000 0.990 509 E HN 0.507 nan 8.360 nan 0.000 0.426 510 Y N 0.032 120.279 120.300 -0.089 0.000 2.581 510 Y HA 0.703 5.253 4.550 0.000 0.000 0.337 510 Y C -1.565 174.314 175.900 -0.035 0.000 1.108 510 Y CA -1.283 56.789 58.100 -0.047 0.000 1.033 510 Y CB 0.785 39.245 38.460 -0.000 0.000 1.318 510 Y HN 0.417 nan 8.280 nan 0.000 0.459 511 A N 3.130 125.906 122.820 -0.073 0.000 2.413 511 A HA 0.899 5.219 4.320 0.000 0.000 0.307 511 A C -1.579 175.961 177.584 -0.073 0.000 1.087 511 A CA -0.977 50.987 52.037 -0.122 0.000 0.750 511 A CB 1.231 20.166 19.000 -0.108 0.000 1.296 511 A HN 0.767 nan 8.150 nan 0.000 0.423 512 I N 1.117 121.636 120.570 -0.084 0.000 2.478 512 I HA 0.557 4.727 4.170 0.000 0.000 0.287 512 I C 0.157 176.170 176.117 -0.173 0.000 1.042 512 I CA -0.443 60.764 61.300 -0.156 0.000 1.067 512 I CB 1.999 39.923 38.000 -0.127 0.000 1.233 512 I HN 0.742 nan 8.210 nan 0.000 0.431 513 A N 4.975 127.686 122.820 -0.180 0.000 2.337 513 A HA 0.588 4.908 4.320 0.000 0.000 0.329 513 A C -0.596 176.909 177.584 -0.131 0.000 1.146 513 A CA -0.612 51.338 52.037 -0.146 0.000 0.800 513 A CB 1.187 20.111 19.000 -0.128 0.000 1.220 513 A HN 0.676 nan 8.150 nan 0.000 0.472 514 N N 0.715 119.351 118.700 -0.106 0.000 2.488 514 N HA 0.236 4.976 4.740 0.000 0.000 0.274 514 N C 0.367 175.836 175.510 -0.069 0.000 1.111 514 N CA -0.154 52.849 53.050 -0.080 0.000 0.974 514 N CB 0.753 39.200 38.487 -0.066 0.000 1.089 514 N HN 0.560 nan 8.380 nan 0.000 0.465 515 R N 1.527 121.992 120.500 -0.059 0.000 2.509 515 R HA 0.297 4.637 4.340 0.000 0.000 0.297 515 R C 0.614 176.893 176.300 -0.035 0.000 0.951 515 R CA -0.246 55.824 56.100 -0.051 0.000 1.103 515 R CB 0.466 30.732 30.300 -0.057 0.000 1.283 515 R HN 0.569 nan 8.270 nan 0.000 0.534 516 G N -0.059 108.723 108.800 -0.029 0.000 2.887 516 G HA2 0.097 4.057 3.960 0.000 0.000 0.277 516 G HA3 0.097 4.057 3.960 0.000 0.000 0.277 516 G C 0.383 175.273 174.900 -0.017 0.000 1.346 516 G CA -0.317 44.771 45.100 -0.019 0.000 1.058 516 G HN -0.058 nan 8.290 nan 0.000 0.535 517 N N -0.116 118.577 118.700 -0.011 0.000 2.148 517 N HA -0.042 4.698 4.740 0.000 0.000 0.186 517 N C 0.644 176.150 175.510 -0.008 0.000 1.031 517 N CA 1.098 54.142 53.050 -0.009 0.000 0.848 517 N CB -0.305 38.178 38.487 -0.006 0.000 1.005 517 N HN 0.623 nan 8.380 nan 0.000 0.427 518 D N 0.160 120.558 120.400 -0.004 0.000 2.371 518 D HA 0.005 4.645 4.640 0.000 0.000 0.242 518 D C 0.202 176.501 176.300 -0.002 0.000 1.218 518 D CA -0.296 53.704 54.000 -0.000 0.000 0.945 518 D CB 0.039 40.843 40.800 0.005 0.000 1.137 518 D HN 0.475 nan 8.370 nan 0.000 0.464 519 E N -0.874 119.326 120.200 0.001 0.000 2.383 519 E HA 0.393 4.743 4.350 0.000 0.000 0.264 519 E C -0.969 175.636 176.600 0.009 0.000 1.050 519 E CA -1.068 55.332 56.400 0.000 0.000 0.896 519 E CB 0.673 30.376 29.700 0.004 0.000 0.982 519 E HN 0.526 nan 8.360 nan 0.000 0.424 520 A N 3.581 126.404 122.820 0.006 0.000 2.301 520 A HA 0.415 4.735 4.320 0.000 0.000 0.312 520 A C -0.655 176.959 177.584 0.050 0.000 1.182 520 A CA -0.793 51.257 52.037 0.022 0.000 0.826 520 A CB 0.716 19.719 19.000 0.006 0.000 1.134 520 A HN 0.645 nan 8.150 nan 0.000 0.501 521 K N 1.647 122.094 120.400 0.079 0.000 2.345 521 K HA 0.623 4.943 4.320 0.000 0.000 0.255 521 K C -1.359 175.344 176.600 0.172 0.000 0.934 521 K CA -0.086 56.273 56.287 0.120 0.000 0.801 521 K CB 2.158 34.722 32.500 0.106 0.000 1.137 521 K HN 0.762 nan 8.250 nan 0.000 0.424 522 M N 3.263 123.013 119.600 0.251 0.000 2.197 522 M HA 0.325 4.805 4.480 0.000 0.000 0.301 522 M C -0.999 175.544 176.300 0.406 0.000 0.987 522 M CA -0.834 54.675 55.300 0.347 0.000 0.921 522 M CB 1.440 34.302 32.600 0.435 0.000 1.569 522 M HN 0.482 nan 8.290 nan 0.000 0.431 523 F N 5.220 125.293 119.950 0.204 0.000 2.429 523 F HA 0.681 5.208 4.527 0.000 0.000 0.348 523 F C -1.046 174.815 175.800 0.103 0.000 1.109 523 F CA -0.560 57.482 58.000 0.070 0.000 1.232 523 F CB 0.462 39.484 39.000 0.037 0.000 1.157 523 F HN 0.452 nan 8.300 nan 0.000 0.564 524 F N 3.863 123.261 119.950 -0.920 0.000 2.613 524 F HA 0.823 5.350 4.527 0.000 0.000 0.314 524 F C -1.981 173.157 175.800 -1.102 0.000 1.075 524 F CA -1.525 55.900 58.000 -0.959 0.000 0.945 524 F CB 0.867 39.302 39.000 -0.942 0.000 1.310 524 F HN 0.266 nan 8.300 nan 0.000 0.467 525 V N 1.809 121.419 119.914 -0.507 0.000 2.823 525 V HA 0.690 4.810 4.120 0.000 0.000 0.312 525 V C -1.054 174.966 176.094 -0.123 0.000 1.072 525 V CA -0.618 61.477 62.300 -0.341 0.000 0.937 525 V CB 1.770 33.361 31.823 -0.386 0.000 1.013 525 V HN 0.985 nan 8.190 nan 0.000 0.430 526 Q N 2.259 122.041 119.800 -0.031 0.000 2.418 526 Q HA 0.886 5.226 4.340 0.000 0.000 0.282 526 Q C -2.087 173.885 176.000 -0.046 0.000 1.044 526 Q CA -0.864 54.911 55.803 -0.047 0.000 0.813 526 Q CB 2.678 31.343 28.738 -0.123 0.000 1.428 526 Q HN 0.367 nan 8.270 nan 0.000 0.402 527 V N 1.540 121.437 119.914 -0.028 0.000 2.638 527 V HA 0.565 4.685 4.120 0.000 0.000 0.306 527 V C -0.365 175.675 176.094 -0.091 0.000 1.052 527 V CA -0.316 61.934 62.300 -0.083 0.000 0.885 527 V CB 2.231 34.076 31.823 0.037 0.000 0.999 527 V HN 0.985 nan 8.190 nan 0.000 0.424 528 T N 2.362 116.821 114.554 -0.159 0.000 2.869 528 T HA 0.513 4.863 4.350 0.000 0.000 0.295 528 T C 0.031 174.685 174.700 -0.077 0.000 0.987 528 T CA -0.280 61.734 62.100 -0.143 0.000 1.109 528 T CB 1.489 70.283 68.868 -0.124 0.000 0.932 528 T HN 0.665 nan 8.240 nan 0.000 0.518 529 V N 3.658 123.507 119.914 -0.109 0.000 3.051 529 V HA 0.356 4.476 4.120 0.000 0.000 0.306 529 V C 0.758 176.879 176.094 0.045 0.000 1.083 529 V CA -0.124 62.192 62.300 0.027 0.000 1.104 529 V CB 0.967 32.739 31.823 -0.086 0.000 1.027 529 V HN 1.203 nan 8.190 nan 0.000 0.483 530 S N 0.000 115.758 115.700 0.097 0.000 2.498 530 S HA 0.000 4.470 4.470 0.000 0.000 0.327 530 S CA 0.000 58.241 58.200 0.068 0.000 1.107 530 S CB 0.000 63.246 63.200 0.077 0.000 0.593 530 S HN 0.000 nan 8.310 nan 0.000 0.517