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 2qrd_1_C DATA FIRST_RESID 450 DATA SEQUENCE NKWHFGVRCR GDAPEILLAV YRALQRAGAQ FTVPKPVNGK YRSDMYTIKS DATA SEQUENCE RWEIPHCKRE GKNTYAYIEL QLYEVMPGCF MLDVKSNGYK DIYXXXXXXX DATA SEQUENCE XXXXXXLKSS FPFLDLCAML VCKLFSA 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 450 N HA 0.000 nan 4.740 nan 0.000 0.220 450 N C 0.000 175.424 175.510 -0.144 0.000 1.280 450 N CA 0.000 52.997 53.050 -0.089 0.000 0.885 450 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 451 K N -0.242 120.112 120.400 -0.077 0.000 2.087 451 K HA 0.392 4.714 4.320 0.003 0.000 0.255 451 K C -0.857 175.700 176.600 -0.071 0.000 0.988 451 K CA -0.339 55.925 56.287 -0.039 0.000 0.915 451 K CB 0.741 33.274 32.500 0.056 0.000 1.043 451 K HN 0.696 nan 8.250 nan 0.000 0.457 452 W N 2.363 123.649 121.300 -0.024 0.000 2.251 452 W HA 0.061 4.723 4.660 0.004 0.000 0.327 452 W C 1.011 177.499 176.519 -0.051 0.000 1.361 452 W CA 0.139 57.419 57.345 -0.107 0.000 1.234 452 W CB -0.078 29.279 29.460 -0.172 0.000 1.212 452 W HN 0.624 nan 8.180 nan 0.000 0.557 453 H N -0.399 118.737 119.070 0.110 0.000 2.676 453 H HA 0.634 5.192 4.556 0.003 0.000 0.352 453 H C -0.914 174.413 175.328 -0.003 0.000 1.193 453 H CA -1.614 54.467 56.048 0.055 0.000 1.243 453 H CB 0.740 30.559 29.762 0.095 0.000 1.751 453 H HN 0.274 nan 8.280 nan 0.000 0.567 454 F N 0.818 120.897 119.950 0.216 0.000 2.459 454 F HA 0.365 4.894 4.527 0.003 0.000 0.346 454 F C 1.565 177.512 175.800 0.244 0.000 1.128 454 F CA 1.680 59.779 58.000 0.165 0.000 1.268 454 F CB 0.653 39.733 39.000 0.133 0.000 1.161 454 F HN 1.131 nan 8.300 nan 0.000 0.583 455 G N 0.661 109.688 108.800 0.380 0.000 2.545 455 G HA2 0.045 4.007 3.960 0.003 0.000 0.216 455 G HA3 0.045 4.007 3.960 0.003 0.000 0.216 455 G C -1.502 173.570 174.900 0.288 0.000 1.314 455 G CA -0.559 44.739 45.100 0.331 0.000 0.906 455 G HN 1.371 nan 8.290 nan 0.000 0.563 456 V N -0.300 119.787 119.914 0.288 0.000 2.588 456 V HA 0.847 4.969 4.120 0.003 0.000 0.304 456 V C 0.382 176.651 176.094 0.291 0.000 1.042 456 V CA -0.793 61.698 62.300 0.319 0.000 0.877 456 V CB 1.592 33.568 31.823 0.254 0.000 0.996 456 V HN 1.037 nan 8.190 nan 0.000 0.425 457 R N 4.064 124.727 120.500 0.272 0.000 2.543 457 R HA 0.633 4.975 4.340 0.003 0.000 0.277 457 R C -0.659 175.736 176.300 0.159 0.000 1.074 457 R CA -0.124 56.064 56.100 0.148 0.000 1.076 457 R CB 0.777 31.084 30.300 0.012 0.000 0.993 457 R HN 0.932 nan 8.270 nan 0.000 0.459 458 C N 1.344 120.747 119.300 0.173 0.000 2.898 458 C HA 0.679 5.141 4.460 0.003 0.000 0.304 458 C C -0.494 174.636 174.990 0.234 0.000 1.237 458 C CA -1.288 57.837 59.018 0.178 0.000 1.529 458 C CB 1.809 29.648 27.740 0.164 0.000 2.021 458 C HN 0.747 nan 8.230 nan 0.000 0.474 459 R N 0.034 120.645 120.500 0.185 0.000 2.795 459 R HA 0.871 5.213 4.340 0.003 0.000 0.275 459 R C 0.409 176.820 176.300 0.185 0.000 0.981 459 R CA 1.279 57.492 56.100 0.188 0.000 0.917 459 R CB 1.551 31.902 30.300 0.085 0.000 1.202 459 R HN 1.800 nan 8.270 nan 0.000 0.469 460 G N 1.621 110.555 108.800 0.222 0.000 2.408 460 G HA2 -0.145 3.817 3.960 0.003 0.000 0.204 460 G HA3 -0.145 3.817 3.960 0.003 0.000 0.204 460 G C -1.529 173.498 174.900 0.211 0.000 1.186 460 G CA -0.402 44.791 45.100 0.156 0.000 1.139 460 G HN 0.537 nan 8.290 nan 0.000 0.563 461 D N 1.215 121.657 120.400 0.071 0.000 2.163 461 D HA 0.597 5.239 4.640 0.003 0.000 0.248 461 D C 1.307 177.490 176.300 -0.195 0.000 1.035 461 D CA 0.310 54.322 54.000 0.021 0.000 0.872 461 D CB 1.609 42.422 40.800 0.022 0.000 1.183 461 D HN 0.759 nan 8.370 nan 0.000 0.445 462 A N 3.533 126.140 122.820 -0.356 0.000 1.902 462 A HA -0.072 4.250 4.320 0.003 0.000 0.217 462 A C -0.549 176.970 177.584 -0.109 0.000 1.181 462 A CA 1.305 52.994 52.037 -0.581 0.000 0.623 462 A CB -1.110 17.512 19.000 -0.629 0.000 0.818 462 A HN 0.418 nan 8.150 nan 0.000 0.443 463 P HA -0.137 nan 4.420 nan 0.000 0.217 463 P C 1.092 178.368 177.300 -0.040 0.000 1.150 463 P CA 1.358 64.461 63.100 0.005 0.000 0.832 463 P CB -0.091 31.610 31.700 0.002 0.000 0.787 464 E N -0.483 119.689 120.200 -0.046 0.000 2.077 464 E HA -0.151 4.201 4.350 0.003 0.000 0.193 464 E C 1.983 178.554 176.600 -0.049 0.000 0.989 464 E CA 1.024 57.400 56.400 -0.040 0.000 0.800 464 E CB -0.607 29.076 29.700 -0.028 0.000 0.746 464 E HN 0.295 nan 8.360 nan 0.000 0.452 465 I N 0.725 121.241 120.570 -0.090 0.000 2.252 465 I HA -0.232 3.940 4.170 0.003 0.000 0.245 465 I C 2.501 178.576 176.117 -0.071 0.000 1.102 465 I CA 0.478 61.722 61.300 -0.092 0.000 1.385 465 I CB -0.163 37.728 38.000 -0.181 0.000 1.064 465 I HN 0.081 nan 8.210 nan 0.000 0.414 466 L N 0.647 121.833 121.223 -0.062 0.000 2.042 466 L HA -0.217 4.125 4.340 0.003 0.000 0.210 466 L C 2.323 179.175 176.870 -0.031 0.000 1.076 466 L CA 1.675 56.471 54.840 -0.072 0.000 0.749 466 L CB -0.552 41.458 42.059 -0.082 0.000 0.893 466 L HN 0.156 nan 8.230 nan 0.000 0.432 467 L N 0.029 121.254 121.223 0.003 0.000 2.013 467 L HA -0.209 4.133 4.340 0.003 0.000 0.212 467 L C 2.520 179.398 176.870 0.014 0.000 1.073 467 L CA 2.279 57.134 54.840 0.025 0.000 0.753 467 L CB -1.159 40.890 42.059 -0.016 0.000 0.890 467 L HN 0.316 nan 8.230 nan 0.000 0.432 468 A N -1.547 121.269 122.820 -0.007 0.000 1.972 468 A HA -0.129 4.193 4.320 0.003 0.000 0.219 468 A C 2.238 179.815 177.584 -0.012 0.000 1.169 468 A CA 1.856 53.895 52.037 0.002 0.000 0.635 468 A CB -0.955 18.052 19.000 0.012 0.000 0.810 468 A HN 0.347 nan 8.150 nan 0.000 0.446 469 V N -1.890 117.987 119.914 -0.062 0.000 2.379 469 V HA -0.231 3.891 4.120 0.003 0.000 0.245 469 V C 2.253 178.225 176.094 -0.204 0.000 1.044 469 V CA 1.635 63.859 62.300 -0.127 0.000 1.036 469 V CB -0.984 30.717 31.823 -0.204 0.000 0.664 469 V HN 0.681 nan 8.190 nan 0.000 0.453 470 Y N 0.313 120.480 120.300 -0.223 0.000 2.242 470 Y HA -0.175 4.377 4.550 0.003 0.000 0.291 470 Y C 2.794 178.532 175.900 -0.269 0.000 1.137 470 Y CA 1.504 59.354 58.100 -0.417 0.000 1.181 470 Y CB -0.104 38.060 38.460 -0.493 0.000 0.989 470 Y HN 0.087 nan 8.280 nan 0.000 0.527 471 R N -0.338 120.176 120.500 0.023 0.000 2.073 471 R HA -0.171 4.171 4.340 0.003 0.000 0.234 471 R C 2.515 178.838 176.300 0.038 0.000 1.134 471 R CA 1.175 57.294 56.100 0.031 0.000 0.952 471 R CB -0.577 29.738 30.300 0.026 0.000 0.850 471 R HN 0.301 nan 8.270 nan 0.000 0.433 472 A N 1.061 123.897 122.820 0.027 0.000 1.933 472 A HA -0.129 4.193 4.320 0.003 0.000 0.218 472 A C 2.157 179.768 177.584 0.045 0.000 1.175 472 A CA 1.118 53.180 52.037 0.042 0.000 0.628 472 A CB -0.497 18.530 19.000 0.046 0.000 0.814 472 A HN 0.195 nan 8.150 nan 0.000 0.444 473 L N -1.063 120.177 121.223 0.028 0.000 2.046 473 L HA -0.232 4.109 4.340 0.003 0.000 0.208 473 L C 2.931 179.839 176.870 0.063 0.000 1.077 473 L CA 1.843 56.701 54.840 0.030 0.000 0.747 473 L CB -0.430 41.658 42.059 0.049 0.000 0.896 473 L HN 0.588 nan 8.230 nan 0.000 0.432 474 Q N 0.073 119.986 119.800 0.188 0.000 2.079 474 Q HA -0.179 4.163 4.340 0.003 0.000 0.200 474 Q C 2.319 178.351 176.000 0.052 0.000 0.974 474 Q CA 1.194 57.115 55.803 0.198 0.000 0.840 474 Q CB 0.128 29.020 28.738 0.256 0.000 0.898 474 Q HN 0.402 nan 8.270 nan 0.000 0.430 475 R N -0.415 120.111 120.500 0.044 0.000 2.152 475 R HA -0.060 4.282 4.340 0.003 0.000 0.232 475 R C 1.743 178.052 176.300 0.014 0.000 1.117 475 R CA 0.925 57.042 56.100 0.028 0.000 0.981 475 R CB -0.081 30.242 30.300 0.039 0.000 0.870 475 R HN 0.176 nan 8.270 nan 0.000 0.451 476 A N 0.021 122.834 122.820 -0.011 0.000 2.278 476 A HA 0.260 4.582 4.320 0.003 0.000 0.212 476 A C 1.417 178.915 177.584 -0.143 0.000 1.213 476 A CA 0.634 52.661 52.037 -0.018 0.000 0.840 476 A CB -0.002 19.036 19.000 0.063 0.000 0.866 476 A HN 0.419 nan 8.150 nan 0.000 0.489 477 G N -1.461 107.244 108.800 -0.159 0.000 2.184 477 G HA2 -0.017 3.945 3.960 0.003 0.000 0.264 477 G HA3 -0.017 3.945 3.960 0.003 0.000 0.264 477 G C 0.601 175.273 174.900 -0.381 0.000 0.975 477 G CA 0.456 45.440 45.100 -0.192 0.000 0.642 477 G HN 1.666 nan 8.290 nan 0.000 0.536 478 A N -0.326 122.083 122.820 -0.684 0.000 2.483 478 A HA 0.592 4.914 4.320 0.003 0.000 0.238 478 A C 0.576 177.846 177.584 -0.524 0.000 1.070 478 A CA 0.757 52.239 52.037 -0.925 0.000 0.770 478 A CB 0.284 18.506 19.000 -1.296 0.000 1.008 478 A HN 0.593 nan 8.150 nan 0.000 0.497 479 Q N -0.666 118.832 119.800 -0.505 0.000 2.204 479 Q HA 0.727 5.069 4.340 0.003 0.000 0.254 479 Q C -1.305 174.494 176.000 -0.336 0.000 0.981 479 Q CA -0.302 55.147 55.803 -0.590 0.000 0.897 479 Q CB 1.726 30.200 28.738 -0.440 0.000 1.273 479 Q HN 0.734 nan 8.270 nan 0.000 0.464 480 F N -2.929 117.000 119.950 -0.036 0.000 2.703 480 F HA 0.418 4.947 4.527 0.003 0.000 0.308 480 F C -0.421 175.429 175.800 0.085 0.000 1.126 480 F CA -1.373 56.659 58.000 0.054 0.000 0.959 480 F CB 0.246 39.335 39.000 0.147 0.000 1.297 480 F HN 0.439 nan 8.300 nan 0.000 0.441 481 T N -0.394 114.379 114.554 0.365 0.000 2.868 481 T HA 0.715 5.067 4.350 0.003 0.000 0.292 481 T C -0.584 174.327 174.700 0.351 0.000 1.028 481 T CA -0.547 61.713 62.100 0.266 0.000 1.059 481 T CB 1.650 70.619 68.868 0.168 0.000 0.991 481 T HN 0.736 nan 8.240 nan 0.000 0.531 482 V N 2.300 122.337 119.914 0.206 0.000 2.962 482 V HA 0.485 4.607 4.120 0.003 0.000 0.313 482 V C -2.285 173.864 176.094 0.092 0.000 1.099 482 V CA -2.295 60.071 62.300 0.110 0.000 0.971 482 V CB 1.926 33.731 31.823 -0.030 0.000 1.028 482 V HN 0.895 nan 8.190 nan 0.000 0.430 483 P HA 0.068 nan 4.420 nan 0.000 0.261 483 P C -1.012 176.432 177.300 0.239 0.000 1.173 483 P CA 0.280 63.458 63.100 0.130 0.000 0.760 483 P CB 0.147 31.837 31.700 -0.018 0.000 0.783 484 K N 4.528 125.033 120.400 0.175 0.000 2.394 484 K HA 0.340 4.662 4.320 0.003 0.000 0.260 484 K C -2.567 174.034 176.600 0.002 0.000 0.967 484 K CA -1.918 54.418 56.287 0.082 0.000 0.855 484 K CB 1.461 33.988 32.500 0.045 0.000 1.101 484 K HN 0.220 nan 8.250 nan 0.000 0.433 485 P HA 0.079 nan 4.420 nan 0.000 0.269 485 P C -0.423 176.788 177.300 -0.149 0.000 1.252 485 P CA -0.320 62.588 63.100 -0.320 0.000 0.780 485 P CB 0.441 31.815 31.700 -0.543 0.000 0.829 486 V N 4.478 124.340 119.914 -0.088 0.000 2.461 486 V HA 0.140 4.262 4.120 0.003 0.000 0.275 486 V C 1.213 177.271 176.094 -0.060 0.000 1.047 486 V CA 0.013 62.282 62.300 -0.052 0.000 0.955 486 V CB 0.350 32.162 31.823 -0.019 0.000 0.988 486 V HN 0.710 nan 8.190 nan 0.000 0.471 487 N N 3.422 122.089 118.700 -0.055 0.000 2.878 487 N HA -0.189 4.553 4.740 0.003 0.000 0.247 487 N C 0.874 176.347 175.510 -0.062 0.000 1.021 487 N CA 1.945 54.967 53.050 -0.046 0.000 0.873 487 N CB -1.190 37.280 38.487 -0.029 0.000 1.128 487 N HN 1.630 nan 8.380 nan 0.000 0.571 488 G N -2.979 105.762 108.800 -0.097 0.000 2.131 488 G HA2 0.244 4.206 3.960 0.003 0.000 0.223 488 G HA3 0.244 4.206 3.960 0.003 0.000 0.223 488 G C -0.066 174.750 174.900 -0.139 0.000 0.990 488 G CA 1.122 46.152 45.100 -0.116 0.000 0.671 488 G HN 1.279 nan 8.290 nan 0.000 0.521 489 K N -0.834 119.469 120.400 -0.162 0.000 2.523 489 K HA 0.747 5.069 4.320 0.003 0.000 0.257 489 K C -0.561 175.945 176.600 -0.157 0.000 0.932 489 K CA -0.831 55.378 56.287 -0.130 0.000 0.812 489 K CB 0.981 33.461 32.500 -0.033 0.000 1.326 489 K HN 0.614 nan 8.250 nan 0.000 0.433 490 Y N 2.328 122.626 120.300 -0.003 0.000 2.359 490 Y HA 0.461 5.013 4.550 0.004 0.000 0.330 490 Y C 1.103 177.009 175.900 0.010 0.000 1.143 490 Y CA -0.315 57.779 58.100 -0.010 0.000 1.318 490 Y CB 1.118 39.561 38.460 -0.030 0.000 1.234 490 Y HN 0.541 nan 8.280 nan 0.000 0.522 491 R N 0.470 121.082 120.500 0.187 0.000 2.902 491 R HA 0.309 4.650 4.340 0.003 0.000 0.258 491 R C 0.862 177.253 176.300 0.151 0.000 1.071 491 R CA -0.854 55.327 56.100 0.134 0.000 1.024 491 R CB 1.042 31.396 30.300 0.089 0.000 1.184 491 R HN 0.608 nan 8.270 nan 0.000 0.492 492 S N 1.114 116.915 115.700 0.169 0.000 2.420 492 S HA -0.176 4.296 4.470 0.003 0.000 0.237 492 S C 0.919 175.661 174.600 0.235 0.000 1.023 492 S CA 1.942 60.292 58.200 0.249 0.000 0.991 492 S CB -0.302 62.999 63.200 0.168 0.000 0.792 492 S HN 0.664 nan 8.310 nan 0.000 0.488 493 D N 1.720 122.198 120.400 0.130 0.000 2.392 493 D HA -0.143 4.499 4.640 0.003 0.000 0.228 493 D C 1.524 177.855 176.300 0.051 0.000 1.003 493 D CA 0.350 54.403 54.000 0.089 0.000 0.917 493 D CB -0.744 40.095 40.800 0.065 0.000 0.890 493 D HN 0.654 nan 8.370 nan 0.000 0.532 494 M N -1.944 117.655 119.600 -0.002 0.000 2.476 494 M HA 0.024 4.506 4.480 0.003 0.000 0.262 494 M C 0.730 176.854 176.300 -0.293 0.000 1.079 494 M CA 0.847 56.050 55.300 -0.161 0.000 1.104 494 M CB -0.400 32.032 32.600 -0.279 0.000 1.409 494 M HN -0.098 nan 8.290 nan 0.000 0.467 495 Y N 1.150 121.425 120.300 -0.042 0.000 2.490 495 Y HA 0.231 4.783 4.550 0.003 0.000 0.281 495 Y C 0.242 176.070 175.900 -0.121 0.000 1.174 495 Y CA -0.056 57.985 58.100 -0.098 0.000 1.295 495 Y CB 0.077 38.470 38.460 -0.112 0.000 1.062 495 Y HN 0.130 nan 8.280 nan 0.000 0.522 496 T N 2.607 117.172 114.554 0.019 0.000 2.753 496 T HA 0.444 4.796 4.350 0.003 0.000 0.297 496 T C -0.207 174.488 174.700 -0.008 0.000 0.981 496 T CA -0.304 61.792 62.100 -0.006 0.000 0.956 496 T CB 0.286 69.161 68.868 0.012 0.000 0.936 496 T HN -0.020 nan 8.240 nan 0.000 0.463 497 I N 3.454 124.005 120.570 -0.031 0.000 2.339 497 I HA 0.338 4.510 4.170 0.003 0.000 0.290 497 I C 0.442 176.595 176.117 0.060 0.000 0.994 497 I CA -0.797 60.493 61.300 -0.017 0.000 1.191 497 I CB 1.296 39.189 38.000 -0.179 0.000 1.343 497 I HN 0.252 nan 8.210 nan 0.000 0.458 498 K N 5.324 125.788 120.400 0.107 0.000 2.276 498 K HA 0.369 4.691 4.320 0.003 0.000 0.285 498 K C -0.099 176.621 176.600 0.200 0.000 1.062 498 K CA -0.268 56.107 56.287 0.146 0.000 0.918 498 K CB 1.277 33.853 32.500 0.126 0.000 1.055 498 K HN 0.756 nan 8.250 nan 0.000 0.477 499 S N 3.342 119.190 115.700 0.246 0.000 2.607 499 S HA 0.567 5.039 4.470 0.003 0.000 0.303 499 S C -0.540 174.220 174.600 0.266 0.000 1.086 499 S CA -1.010 57.347 58.200 0.262 0.000 0.995 499 S CB 2.296 65.694 63.200 0.329 0.000 1.084 499 S HN 0.656 nan 8.310 nan 0.000 0.507 500 R N 0.764 121.310 120.500 0.077 0.000 2.574 500 R HA 0.483 4.825 4.340 0.003 0.000 0.288 500 R C -2.295 173.949 176.300 -0.092 0.000 1.004 500 R CA -0.575 55.507 56.100 -0.030 0.000 0.895 500 R CB 1.219 31.363 30.300 -0.259 0.000 1.191 500 R HN 0.776 nan 8.270 nan 0.000 0.444 501 W N 2.596 123.826 121.300 -0.117 0.000 2.538 501 W HA 0.320 4.981 4.660 0.002 0.000 0.322 501 W C -0.221 176.380 176.519 0.136 0.000 1.028 501 W CA -0.665 56.688 57.345 0.014 0.000 1.228 501 W CB 1.509 31.006 29.460 0.061 0.000 1.356 501 W HN 0.427 nan 8.180 nan 0.000 0.452 502 E N 3.639 124.051 120.200 0.353 0.000 2.463 502 E HA -0.037 4.315 4.350 0.003 0.000 0.248 502 E C 0.145 176.881 176.600 0.226 0.000 1.106 502 E CA -0.056 56.523 56.400 0.299 0.000 0.946 502 E CB 0.325 30.141 29.700 0.193 0.000 0.971 502 E HN 0.530 nan 8.360 nan 0.000 0.478 503 I N 5.042 125.702 120.570 0.149 0.000 2.452 503 I HA 0.126 4.298 4.170 0.003 0.000 0.287 503 I C -2.070 174.040 176.117 -0.012 0.000 1.079 503 I CA -1.795 59.556 61.300 0.084 0.000 1.387 503 I CB 1.160 39.160 38.000 -0.001 0.000 1.404 503 I HN 0.342 nan 8.210 nan 0.000 0.522 504 P HA -0.170 nan 4.420 nan 0.000 0.215 504 P C 1.349 178.661 177.300 0.020 0.000 1.157 504 P CA 1.451 64.591 63.100 0.066 0.000 0.859 504 P CB -0.185 31.585 31.700 0.118 0.000 0.786 505 H N -1.312 117.761 119.070 0.004 0.000 2.489 505 H HA -0.041 4.517 4.556 0.003 0.000 0.293 505 H C 1.378 176.693 175.328 -0.022 0.000 1.066 505 H CA 1.158 57.199 56.048 -0.013 0.000 1.305 505 H CB -1.329 28.418 29.762 -0.024 0.000 1.386 505 H HN 0.099 nan 8.280 nan 0.000 0.551 506 C N 1.321 120.271 119.300 -0.583 0.000 2.466 506 C HA -0.016 4.446 4.460 0.003 0.000 0.278 506 C C 2.898 177.781 174.990 -0.180 0.000 1.288 506 C CA 0.739 59.523 59.018 -0.391 0.000 1.722 506 C CB -0.495 27.002 27.740 -0.405 0.000 2.017 506 C HN 0.554 nan 8.230 nan 0.000 0.488 507 K N 0.774 121.092 120.400 -0.136 0.000 2.026 507 K HA -0.138 4.184 4.320 0.003 0.000 0.208 507 K C 2.341 178.913 176.600 -0.046 0.000 1.048 507 K CA 1.352 57.593 56.287 -0.078 0.000 0.929 507 K CB -0.249 32.224 32.500 -0.046 0.000 0.713 507 K HN 0.451 nan 8.250 nan 0.000 0.439 508 R N 0.483 120.966 120.500 -0.027 0.000 2.112 508 R HA -0.182 4.160 4.340 0.003 0.000 0.242 508 R C 1.703 177.996 176.300 -0.011 0.000 1.137 508 R CA 1.932 58.028 56.100 -0.006 0.000 0.944 508 R CB -0.178 30.133 30.300 0.017 0.000 0.857 508 R HN 0.226 nan 8.270 nan 0.000 0.435 509 E N -0.885 119.305 120.200 -0.017 0.000 2.403 509 E HA 0.099 4.451 4.350 0.003 0.000 0.188 509 E C -0.400 176.183 176.600 -0.028 0.000 1.056 509 E CA 0.230 56.622 56.400 -0.013 0.000 0.892 509 E CB 0.702 30.406 29.700 0.007 0.000 1.049 509 E HN 0.529 nan 8.360 nan 0.000 0.465 510 G N 1.772 110.547 108.800 -0.041 0.000 2.520 510 G HA2 -0.238 3.724 3.960 0.003 0.000 0.264 510 G HA3 -0.238 3.724 3.960 0.003 0.000 0.264 510 G C -0.442 174.423 174.900 -0.057 0.000 1.140 510 G CA -0.097 44.977 45.100 -0.043 0.000 1.012 510 G HN 0.117 nan 8.290 nan 0.000 0.511 511 K N -0.688 119.661 120.400 -0.085 0.000 2.501 511 K HA 0.293 4.615 4.320 0.003 0.000 0.252 511 K C -0.231 176.279 176.600 -0.150 0.000 0.934 511 K CA -0.894 55.329 56.287 -0.107 0.000 0.797 511 K CB 1.376 33.803 32.500 -0.122 0.000 1.270 511 K HN 0.140 nan 8.250 nan 0.000 0.431 512 N N 1.356 119.954 118.700 -0.170 0.000 3.250 512 N HA 0.028 4.770 4.740 0.003 0.000 0.307 512 N C -0.975 174.260 175.510 -0.459 0.000 1.355 512 N CA -0.137 52.741 53.050 -0.287 0.000 1.192 512 N CB 0.550 38.909 38.487 -0.214 0.000 1.478 512 N HN 0.435 nan 8.380 nan 0.000 0.543 513 T N -1.926 112.401 114.554 -0.379 0.000 2.799 513 T HA 0.367 4.719 4.350 0.003 0.000 0.286 513 T C -0.432 174.085 174.700 -0.305 0.000 0.973 513 T CA -0.488 61.439 62.100 -0.287 0.000 1.035 513 T CB 0.777 69.565 68.868 -0.134 0.000 0.932 513 T HN 0.066 nan 8.240 nan 0.000 0.469 514 Y N 0.862 121.169 120.300 0.012 0.000 2.487 514 Y HA 0.628 5.180 4.550 0.003 0.000 0.337 514 Y C 0.472 176.316 175.900 -0.093 0.000 1.076 514 Y CA -1.571 56.461 58.100 -0.114 0.000 1.115 514 Y CB 1.985 40.239 38.460 -0.342 0.000 1.235 514 Y HN 0.977 nan 8.280 nan 0.000 0.468 515 A N 2.149 125.047 122.820 0.130 0.000 2.317 515 A HA 0.694 5.016 4.320 0.003 0.000 0.327 515 A C -1.917 175.622 177.584 -0.074 0.000 1.178 515 A CA -0.548 51.613 52.037 0.207 0.000 0.817 515 A CB 0.192 19.401 19.000 0.348 0.000 1.189 515 A HN 0.703 nan 8.150 nan 0.000 0.489 516 Y N 1.462 121.850 120.300 0.148 0.000 2.335 516 Y HA 0.636 5.189 4.550 0.004 0.000 0.338 516 Y C -0.012 175.921 175.900 0.055 0.000 0.977 516 Y CA -0.440 57.732 58.100 0.119 0.000 1.114 516 Y CB 1.637 40.126 38.460 0.048 0.000 1.182 516 Y HN 0.465 nan 8.280 nan 0.000 0.463 517 I N 2.861 123.596 120.570 0.274 0.000 2.512 517 I HA 0.245 4.417 4.170 0.003 0.000 0.287 517 I C -0.821 175.421 176.117 0.208 0.000 1.069 517 I CA -0.700 60.727 61.300 0.211 0.000 1.056 517 I CB 2.202 40.349 38.000 0.245 0.000 1.229 517 I HN 0.587 nan 8.210 nan 0.000 0.429 518 E N 6.541 126.817 120.200 0.126 0.000 2.134 518 E HA 0.423 4.775 4.350 0.003 0.000 0.278 518 E C -1.284 175.373 176.600 0.095 0.000 0.959 518 E CA -0.697 55.762 56.400 0.099 0.000 0.783 518 E CB 1.132 30.864 29.700 0.052 0.000 1.095 518 E HN 0.359 nan 8.360 nan 0.000 0.399 519 L N 3.706 124.975 121.223 0.076 0.000 2.307 519 L HA 0.396 4.738 4.340 0.003 0.000 0.282 519 L C -0.335 176.532 176.870 -0.005 0.000 1.051 519 L CA -0.341 54.528 54.840 0.047 0.000 0.804 519 L CB 1.214 43.278 42.059 0.009 0.000 1.197 519 L HN 0.650 nan 8.230 nan 0.000 0.431 520 Q N 2.660 122.448 119.800 -0.020 0.000 2.275 520 Q HA 0.422 4.763 4.340 0.003 0.000 0.258 520 Q C -1.763 174.113 176.000 -0.208 0.000 0.960 520 Q CA -0.420 55.298 55.803 -0.142 0.000 0.801 520 Q CB 1.923 30.532 28.738 -0.214 0.000 1.302 520 Q HN 0.482 nan 8.270 nan 0.000 0.433 521 L N 4.613 125.721 121.223 -0.191 0.000 2.305 521 L HA 0.539 4.880 4.340 0.003 0.000 0.281 521 L C -1.568 175.124 176.870 -0.296 0.000 1.085 521 L CA 0.143 54.905 54.840 -0.130 0.000 0.813 521 L CB 0.403 42.432 42.059 -0.050 0.000 1.157 521 L HN 0.681 nan 8.230 nan 0.000 0.436 522 Y N 2.616 122.990 120.300 0.124 0.000 2.425 522 Y HA 0.381 4.933 4.550 0.003 0.000 0.344 522 Y C -0.075 175.922 175.900 0.162 0.000 0.969 522 Y CA -0.872 57.288 58.100 0.100 0.000 1.052 522 Y CB 1.563 40.062 38.460 0.064 0.000 1.215 522 Y HN 0.546 nan 8.280 nan 0.000 0.451 523 E N 1.739 122.081 120.200 0.236 0.000 2.259 523 E HA 0.299 4.651 4.350 0.003 0.000 0.281 523 E C -0.329 176.209 176.600 -0.103 0.000 1.037 523 E CA -0.048 56.304 56.400 -0.079 0.000 0.854 523 E CB 0.944 30.564 29.700 -0.134 0.000 1.051 523 E HN 0.627 nan 8.360 nan 0.000 0.409 524 V N 5.082 124.869 119.914 -0.211 0.000 2.795 524 V HA 0.189 4.311 4.120 0.003 0.000 0.243 524 V C 0.806 176.803 176.094 -0.163 0.000 1.069 524 V CA 0.664 62.881 62.300 -0.138 0.000 1.089 524 V CB -0.004 31.754 31.823 -0.107 0.000 0.756 524 V HN 0.743 nan 8.190 nan 0.000 0.471 525 M N -1.390 118.059 119.600 -0.252 0.000 2.732 525 M HA 0.374 4.856 4.480 0.003 0.000 0.272 525 M C -3.054 173.082 176.300 -0.275 0.000 1.203 525 M CA -1.355 53.825 55.300 -0.200 0.000 0.841 525 M CB 2.857 35.362 32.600 -0.158 0.000 1.685 525 M HN -0.151 nan 8.290 nan 0.000 0.492 526 P HA 0.228 nan 4.420 nan 0.000 0.270 526 P C 0.328 177.531 177.300 -0.163 0.000 1.242 526 P CA 1.169 64.173 63.100 -0.160 0.000 0.768 526 P CB 0.357 32.010 31.700 -0.079 0.000 0.820 527 G N 2.084 110.757 108.800 -0.211 0.000 2.213 527 G HA2 -0.226 3.736 3.960 0.003 0.000 0.236 527 G HA3 -0.226 3.736 3.960 0.003 0.000 0.236 527 G C 0.046 174.884 174.900 -0.103 0.000 0.991 527 G CA -0.180 44.898 45.100 -0.037 0.000 0.629 527 G HN 0.600 nan 8.290 nan 0.000 0.517 528 C N 0.882 119.923 119.300 -0.430 0.000 2.351 528 C HA 0.889 5.351 4.460 0.003 0.000 0.326 528 C C -0.174 174.463 174.990 -0.589 0.000 1.272 528 C CA -0.892 57.948 59.018 -0.297 0.000 1.650 528 C CB 0.031 27.669 27.740 -0.169 0.000 2.257 528 C HN 0.295 nan 8.230 nan 0.000 0.505 529 F N 1.584 121.544 119.950 0.016 0.000 2.629 529 F HA 0.693 5.222 4.527 0.003 0.000 0.316 529 F C -0.025 175.817 175.800 0.071 0.000 1.081 529 F CA -1.004 57.019 58.000 0.039 0.000 0.954 529 F CB 1.406 40.418 39.000 0.021 0.000 1.337 529 F HN 0.384 nan 8.300 nan 0.000 0.474 530 M N 2.743 122.538 119.600 0.325 0.000 2.259 530 M HA 0.505 4.987 4.480 0.003 0.000 0.304 530 M C -2.005 174.463 176.300 0.279 0.000 1.019 530 M CA -1.075 54.396 55.300 0.284 0.000 0.922 530 M CB 1.710 34.483 32.600 0.289 0.000 1.600 530 M HN 0.611 nan 8.290 nan 0.000 0.433 531 L N 5.266 126.627 121.223 0.231 0.000 2.312 531 L HA 0.330 4.672 4.340 0.003 0.000 0.287 531 L C -0.793 176.205 176.870 0.213 0.000 1.091 531 L CA 0.390 55.336 54.840 0.177 0.000 0.846 531 L CB 0.438 42.577 42.059 0.134 0.000 1.219 531 L HN 0.673 nan 8.230 nan 0.000 0.439 532 D N 3.476 124.012 120.400 0.227 0.000 2.308 532 D HA 0.372 5.014 4.640 0.003 0.000 0.251 532 D C -1.030 175.379 176.300 0.182 0.000 1.127 532 D CA -0.068 54.081 54.000 0.248 0.000 0.876 532 D CB 1.070 42.080 40.800 0.350 0.000 1.176 532 D HN 0.275 nan 8.370 nan 0.000 0.446 533 V N 4.905 124.944 119.914 0.208 0.000 2.443 533 V HA 0.347 4.469 4.120 0.003 0.000 0.293 533 V C -0.269 175.999 176.094 0.291 0.000 1.021 533 V CA -0.839 61.596 62.300 0.225 0.000 0.848 533 V CB 1.305 33.253 31.823 0.208 0.000 0.998 533 V HN 0.607 nan 8.190 nan 0.000 0.424 534 K N 3.096 123.599 120.400 0.172 0.000 2.378 534 K HA 0.689 5.011 4.320 0.003 0.000 0.252 534 K C -0.538 175.904 176.600 -0.265 0.000 0.931 534 K CA -0.338 55.930 56.287 -0.033 0.000 0.794 534 K CB 2.140 34.624 32.500 -0.027 0.000 1.181 534 K HN 0.566 nan 8.250 nan 0.000 0.425 535 S N 2.459 117.695 115.700 -0.774 0.000 2.513 535 S HA 0.194 4.666 4.470 0.003 0.000 0.276 535 S C -0.132 174.227 174.600 -0.401 0.000 1.254 535 S CA -0.467 57.239 58.200 -0.822 0.000 1.053 535 S CB 0.176 62.539 63.200 -1.395 0.000 0.958 535 S HN 0.812 nan 8.310 nan 0.000 0.491 536 N N 2.857 121.416 118.700 -0.234 0.000 2.214 536 N HA 0.393 5.135 4.740 0.003 0.000 0.214 536 N C 0.461 175.866 175.510 -0.174 0.000 1.132 536 N CA 0.064 53.021 53.050 -0.155 0.000 0.856 536 N CB 0.775 39.226 38.487 -0.059 0.000 1.020 536 N HN 0.873 nan 8.380 nan 0.000 0.509 537 G N 0.530 109.121 108.800 -0.348 0.000 2.447 537 G HA2 -0.188 3.774 3.960 0.003 0.000 0.220 537 G HA3 -0.188 3.774 3.960 0.003 0.000 0.220 537 G C -1.809 172.795 174.900 -0.493 0.000 1.261 537 G CA -0.935 43.843 45.100 -0.537 0.000 1.000 537 G HN 0.124 nan 8.290 nan 0.000 0.515 538 Y N -0.108 120.320 120.300 0.213 0.000 2.477 538 Y HA 0.818 5.370 4.550 0.003 0.000 0.347 538 Y C 0.305 176.352 175.900 0.246 0.000 0.981 538 Y CA -1.147 57.090 58.100 0.228 0.000 1.033 538 Y CB 2.417 40.958 38.460 0.134 0.000 1.245 538 Y HN 0.514 nan 8.280 nan 0.000 0.455 539 K N 3.209 123.881 120.400 0.453 0.000 2.545 539 K HA 0.164 4.486 4.320 0.003 0.000 0.252 539 K C -1.507 175.206 176.600 0.188 0.000 0.948 539 K CA -0.357 56.129 56.287 0.332 0.000 0.827 539 K CB 1.643 34.404 32.500 0.435 0.000 1.128 539 K HN 0.983 nan 8.250 nan 0.000 0.429 540 D N 4.057 124.520 120.400 0.106 0.000 2.304 540 D HA 0.119 4.761 4.640 0.003 0.000 0.247 540 D C 0.688 176.989 176.300 0.002 0.000 1.089 540 D CA -0.106 53.906 54.000 0.019 0.000 0.910 540 D CB 0.728 41.540 40.800 0.020 0.000 1.199 540 D HN 0.740 nan 8.370 nan 0.000 0.426 541 I N 0.854 121.392 120.570 -0.054 0.000 6.945 541 I HA -0.385 3.787 4.170 0.003 0.000 0.126 541 I C 0.586 176.700 176.117 -0.006 0.000 1.748 541 I CA 0.325 61.599 61.300 -0.043 0.000 2.254 541 I CB -1.929 36.059 38.000 -0.020 0.000 3.408 541 I HN 0.414 nan 8.210 nan 0.000 0.230 557 K N 1.776 122.223 120.400 0.079 0.000 2.404 557 K HA 0.526 4.848 4.320 0.003 0.000 0.257 557 K C -0.543 176.132 176.600 0.126 0.000 1.026 557 K CA -0.014 56.327 56.287 0.091 0.000 0.951 557 K CB 1.589 34.096 32.500 0.011 0.000 1.203 557 K HN 0.540 nan 8.250 nan 0.000 0.446 558 S N 1.983 117.822 115.700 0.232 0.000 2.610 558 S HA 0.205 4.677 4.470 0.003 0.000 0.273 558 S C 0.544 175.283 174.600 0.232 0.000 1.274 558 S CA -0.462 57.879 58.200 0.236 0.000 1.023 558 S CB 0.904 64.260 63.200 0.261 0.000 0.962 558 S HN 0.639 nan 8.310 nan 0.000 0.523 559 S N 2.131 117.902 115.700 0.119 0.000 2.561 559 S HA 0.222 4.694 4.470 0.003 0.000 0.225 559 S C -0.407 174.027 174.600 -0.275 0.000 0.977 559 S CA 0.342 58.508 58.200 -0.057 0.000 0.926 559 S CB -0.301 62.748 63.200 -0.252 0.000 0.769 559 S HN 0.588 nan 8.310 nan 0.000 0.533 560 F N 1.303 121.374 119.950 0.201 0.000 2.508 560 F HA 0.398 4.927 4.527 0.003 0.000 0.325 560 F C -1.959 173.831 175.800 -0.016 0.000 1.090 560 F CA -2.289 55.767 58.000 0.093 0.000 0.945 560 F CB 1.457 40.454 39.000 -0.005 0.000 1.156 560 F HN -0.191 nan 8.300 nan 0.000 0.463 561 P HA -0.040 nan 4.420 nan 0.000 0.255 561 P C 1.543 178.933 177.300 0.150 0.000 1.301 561 P CA 0.306 63.518 63.100 0.187 0.000 0.817 561 P CB -0.293 31.485 31.700 0.130 0.000 1.259 562 F N 1.895 121.918 119.950 0.121 0.000 2.063 562 F HA -0.262 4.268 4.527 0.004 0.000 0.298 562 F C 1.887 177.591 175.800 -0.160 0.000 1.105 562 F CA 1.722 59.718 58.000 -0.007 0.000 1.215 562 F CB -1.049 37.962 39.000 0.019 0.000 0.972 562 F HN -0.217 nan 8.300 nan 0.000 0.483 563 L N -0.056 120.830 121.223 -0.561 0.000 2.131 563 L HA -0.209 4.133 4.340 0.003 0.000 0.210 563 L C 2.155 178.841 176.870 -0.307 0.000 1.092 563 L CA 1.437 55.905 54.840 -0.620 0.000 0.759 563 L CB -0.809 40.847 42.059 -0.671 0.000 0.903 563 L HN 0.230 nan 8.230 nan 0.000 0.435 564 D N -0.202 120.140 120.400 -0.096 0.000 2.149 564 D HA -0.131 4.511 4.640 0.003 0.000 0.201 564 D C 2.195 178.418 176.300 -0.129 0.000 0.972 564 D CA 0.904 54.893 54.000 -0.018 0.000 0.835 564 D CB 0.156 41.011 40.800 0.091 0.000 0.966 564 D HN 0.180 nan 8.370 nan 0.000 0.476 565 L N 1.021 122.092 121.223 -0.253 0.000 2.056 565 L HA -0.108 4.234 4.340 0.003 0.000 0.207 565 L C 2.669 179.208 176.870 -0.552 0.000 1.078 565 L CA 0.890 55.436 54.840 -0.489 0.000 0.749 565 L CB -1.089 40.512 42.059 -0.762 0.000 0.901 565 L HN 0.119 nan 8.230 nan 0.000 0.433 566 C N -0.781 118.176 119.300 -0.572 0.000 2.401 566 C HA -0.231 4.231 4.460 0.003 0.000 0.276 566 C C 2.987 177.819 174.990 -0.264 0.000 1.233 566 C CA 0.731 59.478 59.018 -0.452 0.000 1.753 566 C CB -1.324 26.048 27.740 -0.613 0.000 2.029 566 C HN 0.621 nan 8.230 nan 0.000 0.478 567 A N -0.638 122.051 122.820 -0.219 0.000 1.933 567 A HA -0.210 4.112 4.320 0.003 0.000 0.218 567 A C 2.128 179.654 177.584 -0.097 0.000 1.175 567 A CA 1.928 53.881 52.037 -0.140 0.000 0.628 567 A CB -0.592 18.356 19.000 -0.086 0.000 0.814 567 A HN 0.622 nan 8.150 nan 0.000 0.444 568 M N -0.834 118.735 119.600 -0.053 0.000 2.067 568 M HA -0.086 4.396 4.480 0.003 0.000 0.260 568 M C 2.131 178.480 176.300 0.082 0.000 1.069 568 M CA 1.542 56.875 55.300 0.056 0.000 1.117 568 M CB -0.192 32.511 32.600 0.172 0.000 1.334 568 M HN 0.499 nan 8.290 nan 0.000 0.407 569 L N -0.336 120.946 121.223 0.098 0.000 1.994 569 L HA -0.221 4.121 4.340 0.003 0.000 0.208 569 L C 2.264 179.103 176.870 -0.052 0.000 1.071 569 L CA 1.552 56.465 54.840 0.122 0.000 0.745 569 L CB -0.470 41.667 42.059 0.129 0.000 0.892 569 L HN 0.170 nan 8.230 nan 0.000 0.431 570 V N -0.274 119.527 119.914 -0.188 0.000 2.282 570 V HA -0.400 3.722 4.120 0.003 0.000 0.249 570 V C 2.675 178.423 176.094 -0.577 0.000 1.057 570 V CA 2.179 64.191 62.300 -0.480 0.000 1.032 570 V CB -0.702 30.816 31.823 -0.509 0.000 0.645 570 V HN 0.616 nan 8.190 nan 0.000 0.447 571 C N -0.516 118.613 119.300 -0.284 0.000 2.422 571 C HA -0.088 4.374 4.460 0.003 0.000 0.279 571 C C 2.706 177.679 174.990 -0.029 0.000 1.305 571 C CA 0.511 59.448 59.018 -0.136 0.000 1.757 571 C CB -0.990 26.724 27.740 -0.044 0.000 1.962 571 C HN 0.486 nan 8.230 nan 0.000 0.499 572 K N 0.845 121.238 120.400 -0.013 0.000 2.116 572 K HA 0.105 4.427 4.320 0.003 0.000 0.203 572 K C 1.837 178.479 176.600 0.070 0.000 1.052 572 K CA 0.891 57.205 56.287 0.044 0.000 0.952 572 K CB -0.641 31.895 32.500 0.060 0.000 0.729 572 K HN 0.493 nan 8.250 nan 0.000 0.446 573 L N -0.260 120.991 121.223 0.047 0.000 2.083 573 L HA -0.083 4.259 4.340 0.003 0.000 0.209 573 L C 2.200 179.285 176.870 0.358 0.000 1.083 573 L CA 1.327 56.257 54.840 0.149 0.000 0.752 573 L CB -0.321 41.810 42.059 0.120 0.000 0.899 573 L HN 0.093 nan 8.230 nan 0.000 0.433 574 F N -1.413 118.558 119.950 0.035 0.000 2.743 574 F HA -0.050 4.478 4.527 0.002 0.000 0.297 574 F C 2.427 178.242 175.800 0.025 0.000 1.131 574 F CA 0.333 58.351 58.000 0.029 0.000 1.426 574 F CB 0.138 39.154 39.000 0.027 0.000 1.116 574 F HN 0.180 nan 8.300 nan 0.000 0.583 575 S N -0.219 115.611 115.700 0.216 0.000 2.523 575 S HA 0.368 4.840 4.470 0.003 0.000 0.217 575 S C 1.009 175.664 174.600 0.090 0.000 0.996 575 S CA -0.001 58.277 58.200 0.130 0.000 0.921 575 S CB -0.180 63.082 63.200 0.103 0.000 0.829 575 S HN 0.087 nan 8.310 nan 0.000 0.495 576 A N 0.000 122.876 122.820 0.093 0.000 2.254 576 A HA 0.000 4.322 4.320 0.003 0.000 0.244 576 A CA 0.000 52.076 52.037 0.064 0.000 0.836 576 A CB 0.000 19.038 19.000 0.064 0.000 0.831 576 A HN 0.000 nan 8.150 nan 0.000 0.486