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 2qrc_1_C DATA FIRST_RESID 450 DATA SEQUENCE NKWHFGVRCR GDAPEILLAV YRALQRAGAQ FTVPKPVNGK YRSDMYTIKS DATA SEQUENCE RWEIPHCKRE GKNTYAYIEL QLYEVMPGCF MLDVKSNGYK DIXXXXXXXX DATA SEQUENCE XXXXXXXKSS 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 0.000 175.435 175.510 -0.125 0.000 1.280 450 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 450 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 451 K N -0.547 119.800 120.400 -0.088 0.000 2.267 451 K HA 0.641 4.962 4.320 0.002 0.000 0.246 451 K C -1.694 174.870 176.600 -0.061 0.000 0.954 451 K CA -0.580 55.676 56.287 -0.051 0.000 0.824 451 K CB 1.392 33.916 32.500 0.040 0.000 1.167 451 K HN 0.605 nan 8.250 nan 0.000 0.431 452 W N 3.874 125.156 121.300 -0.030 0.000 2.388 452 W HA 0.179 4.840 4.660 0.002 0.000 0.308 452 W C 0.121 176.562 176.519 -0.130 0.000 1.263 452 W CA 0.116 57.374 57.345 -0.144 0.000 1.286 452 W CB 0.257 29.607 29.460 -0.184 0.000 1.294 452 W HN 0.626 nan 8.180 nan 0.000 0.493 453 H N 0.014 119.154 119.070 0.117 0.000 2.771 453 H HA 0.624 5.181 4.556 0.002 0.000 0.367 453 H C -0.933 174.409 175.328 0.024 0.000 1.172 453 H CA -1.678 54.411 56.048 0.068 0.000 1.186 453 H CB 0.803 30.622 29.762 0.095 0.000 1.790 453 H HN 0.234 nan 8.280 nan 0.000 0.556 454 F N 1.009 121.084 119.950 0.209 0.000 2.450 454 F HA 0.369 4.897 4.527 0.002 0.000 0.339 454 F C 1.690 177.653 175.800 0.273 0.000 1.146 454 F CA 1.507 59.606 58.000 0.166 0.000 1.267 454 F CB 0.587 39.665 39.000 0.130 0.000 1.178 454 F HN 1.140 nan 8.300 nan 0.000 0.585 455 G N 0.599 109.648 108.800 0.415 0.000 2.749 455 G HA2 -0.082 3.879 3.960 0.002 0.000 0.242 455 G HA3 -0.082 3.879 3.960 0.002 0.000 0.242 455 G C -0.975 174.141 174.900 0.361 0.000 1.364 455 G CA -0.520 44.787 45.100 0.345 0.000 0.888 455 G HN 1.332 nan 8.290 nan 0.000 0.566 456 V N -0.495 119.605 119.914 0.311 0.000 2.630 456 V HA 0.843 4.964 4.120 0.002 0.000 0.305 456 V C 0.600 176.855 176.094 0.269 0.000 1.046 456 V CA -1.081 61.424 62.300 0.340 0.000 0.934 456 V CB 1.676 33.668 31.823 0.282 0.000 1.003 456 V HN 0.966 nan 8.190 nan 0.000 0.451 457 R N 3.623 124.237 120.500 0.190 0.000 2.438 457 R HA 0.472 4.814 4.340 0.002 0.000 0.287 457 R C -0.492 175.884 176.300 0.127 0.000 1.077 457 R CA -0.112 56.041 56.100 0.090 0.000 1.034 457 R CB 0.446 30.724 30.300 -0.038 0.000 0.993 457 R HN 0.945 nan 8.270 nan 0.000 0.459 458 C N 1.939 121.330 119.300 0.153 0.000 2.719 458 C HA 0.778 5.239 4.460 0.002 0.000 0.327 458 C C 0.239 175.338 174.990 0.182 0.000 1.238 458 C CA -1.100 58.002 59.018 0.140 0.000 1.727 458 C CB 1.913 29.723 27.740 0.118 0.000 2.256 458 C HN 0.938 nan 8.230 nan 0.000 0.489 459 R N 0.558 121.134 120.500 0.127 0.000 2.771 459 R HA 0.789 5.130 4.340 0.002 0.000 0.274 459 R C 0.183 176.548 176.300 0.108 0.000 0.987 459 R CA 0.470 56.658 56.100 0.148 0.000 0.908 459 R CB 1.375 31.718 30.300 0.071 0.000 1.213 459 R HN 1.812 nan 8.270 nan 0.000 0.468 460 G N 1.786 110.679 108.800 0.156 0.000 2.601 460 G HA2 -0.195 3.766 3.960 0.002 0.000 0.224 460 G HA3 -0.195 3.766 3.960 0.002 0.000 0.224 460 G C -1.562 173.402 174.900 0.107 0.000 1.171 460 G CA 0.040 45.197 45.100 0.096 0.000 1.009 460 G HN 0.685 nan 8.290 nan 0.000 0.589 461 D N 1.287 121.674 120.400 -0.021 0.000 2.256 461 D HA 0.676 5.317 4.640 0.002 0.000 0.240 461 D C 1.164 177.311 176.300 -0.254 0.000 1.062 461 D CA 0.505 54.471 54.000 -0.058 0.000 0.832 461 D CB 1.498 42.297 40.800 -0.003 0.000 1.135 461 D HN 0.836 nan 8.370 nan 0.000 0.484 462 A N 4.396 126.953 122.820 -0.438 0.000 1.903 462 A HA -0.152 4.169 4.320 0.002 0.000 0.219 462 A C -0.424 177.118 177.584 -0.070 0.000 1.191 462 A CA 1.540 53.265 52.037 -0.520 0.000 0.638 462 A CB -1.343 17.388 19.000 -0.447 0.000 0.823 462 A HN 0.504 nan 8.150 nan 0.000 0.451 463 P HA -0.171 nan 4.420 nan 0.000 0.215 463 P C 1.098 178.384 177.300 -0.023 0.000 1.153 463 P CA 1.601 64.719 63.100 0.031 0.000 0.853 463 P CB -0.168 31.544 31.700 0.019 0.000 0.788 464 E N -0.371 119.804 120.200 -0.043 0.000 2.058 464 E HA -0.164 4.187 4.350 0.002 0.000 0.194 464 E C 2.028 178.601 176.600 -0.046 0.000 0.997 464 E CA 1.067 57.442 56.400 -0.042 0.000 0.801 464 E CB -0.836 28.840 29.700 -0.041 0.000 0.746 464 E HN 0.278 nan 8.360 nan 0.000 0.450 465 I N 0.917 121.435 120.570 -0.085 0.000 2.286 465 I HA -0.250 3.921 4.170 0.002 0.000 0.248 465 I C 2.483 178.575 176.117 -0.041 0.000 1.115 465 I CA 0.559 61.809 61.300 -0.083 0.000 1.392 465 I CB -0.187 37.706 38.000 -0.178 0.000 1.065 465 I HN 0.089 nan 8.210 nan 0.000 0.418 466 L N 0.507 121.721 121.223 -0.015 0.000 2.017 466 L HA -0.194 4.147 4.340 0.002 0.000 0.208 466 L C 2.286 179.191 176.870 0.059 0.000 1.073 466 L CA 1.667 56.508 54.840 0.002 0.000 0.745 466 L CB -0.687 41.363 42.059 -0.015 0.000 0.894 466 L HN 0.149 nan 8.230 nan 0.000 0.432 467 L N 0.088 121.337 121.223 0.043 0.000 1.997 467 L HA -0.238 4.103 4.340 0.002 0.000 0.216 467 L C 2.520 179.411 176.870 0.034 0.000 1.074 467 L CA 2.409 57.275 54.840 0.043 0.000 0.763 467 L CB -1.207 40.847 42.059 -0.009 0.000 0.890 467 L HN 0.319 nan 8.230 nan 0.000 0.434 468 A N -1.372 121.451 122.820 0.006 0.000 1.933 468 A HA -0.156 4.166 4.320 0.002 0.000 0.218 468 A C 2.250 179.828 177.584 -0.010 0.000 1.175 468 A CA 2.016 54.056 52.037 0.005 0.000 0.628 468 A CB -1.140 17.866 19.000 0.010 0.000 0.814 468 A HN 0.359 nan 8.150 nan 0.000 0.444 469 V N -1.653 118.232 119.914 -0.049 0.000 2.343 469 V HA -0.306 3.816 4.120 0.002 0.000 0.247 469 V C 2.328 178.294 176.094 -0.214 0.000 1.051 469 V CA 2.059 64.282 62.300 -0.129 0.000 1.036 469 V CB -1.087 30.613 31.823 -0.205 0.000 0.654 469 V HN 0.674 nan 8.190 nan 0.000 0.451 470 Y N 0.110 120.270 120.300 -0.233 0.000 2.200 470 Y HA -0.135 4.416 4.550 0.002 0.000 0.290 470 Y C 2.794 178.511 175.900 -0.304 0.000 1.137 470 Y CA 1.496 59.340 58.100 -0.425 0.000 1.163 470 Y CB -0.188 37.998 38.460 -0.456 0.000 0.988 470 Y HN 0.047 nan 8.280 nan 0.000 0.518 471 R N -0.300 120.201 120.500 0.002 0.000 2.105 471 R HA -0.200 4.141 4.340 0.002 0.000 0.239 471 R C 2.413 178.714 176.300 0.003 0.000 1.135 471 R CA 1.107 57.211 56.100 0.007 0.000 0.967 471 R CB -0.527 29.783 30.300 0.015 0.000 0.861 471 R HN 0.342 nan 8.270 nan 0.000 0.442 472 A N 1.215 124.029 122.820 -0.009 0.000 1.855 472 A HA -0.123 4.198 4.320 0.002 0.000 0.215 472 A C 2.189 179.771 177.584 -0.004 0.000 1.191 472 A CA 0.990 53.035 52.037 0.013 0.000 0.613 472 A CB -0.625 18.392 19.000 0.029 0.000 0.829 472 A HN 0.172 nan 8.150 nan 0.000 0.442 473 L N -0.658 120.527 121.223 -0.064 0.000 2.021 473 L HA -0.324 4.018 4.340 0.002 0.000 0.215 473 L C 2.963 179.795 176.870 -0.063 0.000 1.074 473 L CA 2.134 56.900 54.840 -0.123 0.000 0.760 473 L CB -0.519 41.413 42.059 -0.211 0.000 0.889 473 L HN 0.598 nan 8.230 nan 0.000 0.433 474 Q N 0.110 119.934 119.800 0.040 0.000 2.050 474 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 474 Q C 2.297 178.323 176.000 0.043 0.000 0.980 474 Q CA 1.515 57.396 55.803 0.131 0.000 0.840 474 Q CB 0.058 28.891 28.738 0.160 0.000 0.898 474 Q HN 0.457 nan 8.270 nan 0.000 0.424 475 R N -0.557 119.961 120.500 0.030 0.000 2.285 475 R HA -0.010 4.331 4.340 0.002 0.000 0.213 475 R C 1.610 177.925 176.300 0.026 0.000 1.068 475 R CA 0.718 56.836 56.100 0.029 0.000 1.004 475 R CB 0.021 30.342 30.300 0.036 0.000 0.873 475 R HN 0.156 nan 8.270 nan 0.000 0.467 476 A N 0.032 122.853 122.820 0.002 0.000 2.308 476 A HA 0.345 4.666 4.320 0.002 0.000 0.217 476 A C 1.468 179.020 177.584 -0.054 0.000 1.216 476 A CA 0.586 52.638 52.037 0.025 0.000 0.864 476 A CB 0.184 19.238 19.000 0.090 0.000 0.902 476 A HN 0.398 nan 8.150 nan 0.000 0.499 477 G N -0.942 107.803 108.800 -0.091 0.000 2.317 477 G HA2 0.005 3.967 3.960 0.002 0.000 0.227 477 G HA3 0.005 3.967 3.960 0.002 0.000 0.227 477 G C 0.834 175.598 174.900 -0.228 0.000 1.042 477 G CA 0.324 45.365 45.100 -0.098 0.000 0.623 477 G HN 1.681 nan 8.290 nan 0.000 0.509 478 A N 0.342 122.828 122.820 -0.556 0.000 2.504 478 A HA 0.514 4.835 4.320 0.002 0.000 0.242 478 A C 0.623 178.015 177.584 -0.320 0.000 1.100 478 A CA 1.317 52.888 52.037 -0.777 0.000 0.786 478 A CB 0.085 18.138 19.000 -1.579 0.000 1.050 478 A HN 0.744 nan 8.150 nan 0.000 0.512 479 Q N -1.109 118.511 119.800 -0.301 0.000 2.378 479 Q HA 0.769 5.110 4.340 0.002 0.000 0.276 479 Q C -1.361 174.553 176.000 -0.144 0.000 1.083 479 Q CA -0.452 55.130 55.803 -0.368 0.000 0.856 479 Q CB 2.152 30.713 28.738 -0.294 0.000 1.383 479 Q HN 0.776 nan 8.270 nan 0.000 0.458 480 F N -2.838 117.105 119.950 -0.012 0.000 2.741 480 F HA 0.453 4.981 4.527 0.001 0.000 0.311 480 F C -0.663 175.193 175.800 0.094 0.000 1.149 480 F CA -1.309 56.725 58.000 0.056 0.000 0.930 480 F CB 0.609 39.674 39.000 0.109 0.000 1.312 480 F HN 0.422 nan 8.300 nan 0.000 0.450 481 T N -0.089 114.682 114.554 0.362 0.000 2.897 481 T HA 0.658 5.009 4.350 0.002 0.000 0.294 481 T C -0.420 174.497 174.700 0.362 0.000 1.004 481 T CA -0.676 61.581 62.100 0.263 0.000 1.106 481 T CB 1.435 70.406 68.868 0.172 0.000 0.949 481 T HN 0.651 nan 8.240 nan 0.000 0.520 482 V N 4.941 124.983 119.914 0.214 0.000 2.567 482 V HA 0.368 4.490 4.120 0.002 0.000 0.289 482 V C -1.780 174.371 176.094 0.094 0.000 1.049 482 V CA -1.988 60.379 62.300 0.110 0.000 0.969 482 V CB 1.007 32.856 31.823 0.043 0.000 0.995 482 V HN 0.882 nan 8.190 nan 0.000 0.471 483 P HA 0.081 nan 4.420 nan 0.000 0.261 483 P C -0.838 176.593 177.300 0.219 0.000 1.183 483 P CA -0.143 62.989 63.100 0.052 0.000 0.761 483 P CB 0.348 31.918 31.700 -0.218 0.000 0.785 484 K N 5.063 125.581 120.400 0.196 0.000 2.211 484 K HA 0.393 4.714 4.320 0.002 0.000 0.275 484 K C -2.115 174.575 176.600 0.149 0.000 1.024 484 K CA -2.232 54.154 56.287 0.165 0.000 0.887 484 K CB 0.682 33.231 32.500 0.082 0.000 1.084 484 K HN 0.369 nan 8.250 nan 0.000 0.463 485 P HA 0.218 nan 4.420 nan 0.000 0.277 485 P C -0.546 176.689 177.300 -0.109 0.000 1.240 485 P CA -0.521 62.439 63.100 -0.233 0.000 0.798 485 P CB 0.935 32.210 31.700 -0.709 0.000 0.979 486 V N 2.953 122.821 119.914 -0.077 0.000 2.495 486 V HA 0.249 4.370 4.120 0.002 0.000 0.298 486 V C 0.382 176.441 176.094 -0.058 0.000 1.031 486 V CA -0.631 61.642 62.300 -0.045 0.000 0.871 486 V CB 0.726 32.544 31.823 -0.008 0.000 0.988 486 V HN 0.640 nan 8.190 nan 0.000 0.432 487 N N 3.855 122.524 118.700 -0.052 0.000 2.727 487 N HA -0.221 4.520 4.740 0.002 0.000 0.249 487 N C 1.130 176.603 175.510 -0.062 0.000 1.048 487 N CA 1.603 54.626 53.050 -0.045 0.000 0.714 487 N CB -1.097 37.374 38.487 -0.026 0.000 0.959 487 N HN 1.522 nan 8.380 nan 0.000 0.544 488 G N -1.873 106.869 108.800 -0.097 0.000 2.241 488 G HA2 -0.340 3.621 3.960 0.002 0.000 0.244 488 G HA3 -0.340 3.621 3.960 0.002 0.000 0.244 488 G C 0.049 174.855 174.900 -0.157 0.000 0.998 488 G CA 0.862 45.893 45.100 -0.114 0.000 0.621 488 G HN 0.549 nan 8.290 nan 0.000 0.519 489 K N -0.613 119.698 120.400 -0.148 0.000 2.385 489 K HA 0.623 4.945 4.320 0.002 0.000 0.248 489 K C -0.830 175.683 176.600 -0.146 0.000 0.955 489 K CA -0.968 55.238 56.287 -0.134 0.000 0.816 489 K CB 1.667 34.150 32.500 -0.028 0.000 1.250 489 K HN 0.128 nan 8.250 nan 0.000 0.434 490 Y N 1.506 121.805 120.300 -0.001 0.000 2.309 490 Y HA 0.212 4.764 4.550 0.002 0.000 0.327 490 Y C 0.845 176.752 175.900 0.012 0.000 1.172 490 Y CA -0.356 57.740 58.100 -0.007 0.000 1.280 490 Y CB 0.731 39.174 38.460 -0.029 0.000 1.234 490 Y HN 0.229 nan 8.280 nan 0.000 0.512 491 R N 0.098 120.716 120.500 0.197 0.000 2.893 491 R HA 0.324 4.666 4.340 0.002 0.000 0.245 491 R C 1.006 177.394 176.300 0.146 0.000 1.192 491 R CA -0.800 55.383 56.100 0.139 0.000 1.077 491 R CB 0.536 30.895 30.300 0.099 0.000 1.253 491 R HN 0.626 nan 8.270 nan 0.000 0.505 492 S N 1.189 116.985 115.700 0.160 0.000 2.420 492 S HA -0.224 4.247 4.470 0.002 0.000 0.237 492 S C 1.241 175.949 174.600 0.180 0.000 1.023 492 S CA 2.058 60.390 58.200 0.221 0.000 0.991 492 S CB -0.526 62.773 63.200 0.165 0.000 0.792 492 S HN 0.759 nan 8.310 nan 0.000 0.488 493 D N 1.237 121.704 120.400 0.112 0.000 2.292 493 D HA -0.267 4.375 4.640 0.002 0.000 0.205 493 D C 1.655 177.985 176.300 0.050 0.000 0.994 493 D CA 1.234 55.281 54.000 0.079 0.000 0.897 493 D CB -0.375 40.470 40.800 0.074 0.000 0.907 493 D HN 0.403 nan 8.370 nan 0.000 0.467 494 M N -0.828 118.774 119.600 0.003 0.000 2.082 494 M HA -0.209 4.272 4.480 0.002 0.000 0.258 494 M C 0.845 177.000 176.300 -0.242 0.000 1.069 494 M CA 1.532 56.720 55.300 -0.187 0.000 1.102 494 M CB -0.140 32.207 32.600 -0.422 0.000 1.336 494 M HN 0.134 nan 8.290 nan 0.000 0.404 495 Y N -0.387 119.899 120.300 -0.023 0.000 2.496 495 Y HA 0.123 4.674 4.550 0.002 0.000 0.313 495 Y C -0.002 175.845 175.900 -0.088 0.000 1.184 495 Y CA -0.027 58.035 58.100 -0.063 0.000 1.275 495 Y CB -0.121 38.294 38.460 -0.076 0.000 1.103 495 Y HN -0.019 nan 8.280 nan 0.000 0.513 496 T N 1.750 116.325 114.554 0.034 0.000 2.912 496 T HA 0.453 4.804 4.350 0.002 0.000 0.326 496 T C -0.294 174.417 174.700 0.019 0.000 1.080 496 T CA -0.408 61.702 62.100 0.016 0.000 1.000 496 T CB 0.254 69.139 68.868 0.027 0.000 1.008 496 T HN -0.009 nan 8.240 nan 0.000 0.473 497 I N 3.052 123.618 120.570 -0.007 0.000 2.321 497 I HA 0.363 4.535 4.170 0.002 0.000 0.291 497 I C 0.446 176.605 176.117 0.070 0.000 0.998 497 I CA -0.738 60.565 61.300 0.006 0.000 1.227 497 I CB 1.210 39.117 38.000 -0.154 0.000 1.368 497 I HN 0.194 nan 8.210 nan 0.000 0.466 498 K N 5.227 125.696 120.400 0.115 0.000 2.227 498 K HA 0.461 4.782 4.320 0.002 0.000 0.280 498 K C -0.255 176.467 176.600 0.202 0.000 1.041 498 K CA -0.344 56.034 56.287 0.151 0.000 0.905 498 K CB 1.414 33.992 32.500 0.130 0.000 1.068 498 K HN 0.775 nan 8.250 nan 0.000 0.470 499 S N 3.073 118.926 115.700 0.255 0.000 2.599 499 S HA 0.603 5.074 4.470 0.002 0.000 0.294 499 S C -0.734 174.050 174.600 0.306 0.000 1.094 499 S CA -1.047 57.317 58.200 0.273 0.000 0.931 499 S CB 2.470 65.864 63.200 0.324 0.000 1.093 499 S HN 0.672 nan 8.310 nan 0.000 0.488 500 R N 0.480 121.072 120.500 0.154 0.000 2.673 500 R HA 0.551 4.892 4.340 0.002 0.000 0.281 500 R C -2.346 174.022 176.300 0.114 0.000 0.991 500 R CA -0.626 55.557 56.100 0.138 0.000 0.896 500 R CB 1.333 31.585 30.300 -0.081 0.000 1.201 500 R HN 0.771 nan 8.270 nan 0.000 0.457 501 W N 2.253 123.585 121.300 0.053 0.000 2.715 501 W HA 0.338 4.999 4.660 0.001 0.000 0.331 501 W C -0.532 176.066 176.519 0.133 0.000 1.031 501 W CA -0.718 56.692 57.345 0.109 0.000 1.237 501 W CB 1.520 31.035 29.460 0.091 0.000 1.378 501 W HN 0.476 nan 8.180 nan 0.000 0.454 502 E N 2.803 123.167 120.200 0.272 0.000 2.463 502 E HA 0.010 4.362 4.350 0.002 0.000 0.248 502 E C 0.119 176.744 176.600 0.043 0.000 1.106 502 E CA -0.171 56.230 56.400 0.002 0.000 0.946 502 E CB 0.418 30.102 29.700 -0.027 0.000 0.971 502 E HN 0.389 nan 8.360 nan 0.000 0.478 503 I N 6.173 126.717 120.570 -0.044 0.000 2.581 503 I HA 0.040 4.211 4.170 0.002 0.000 0.285 503 I C -1.978 174.064 176.117 -0.125 0.000 1.129 503 I CA -1.710 59.560 61.300 -0.050 0.000 1.397 503 I CB 0.723 38.654 38.000 -0.117 0.000 1.399 503 I HN 0.358 nan 8.210 nan 0.000 0.537 504 P HA -0.283 nan 4.420 nan 0.000 0.210 504 P C 1.189 178.462 177.300 -0.045 0.000 1.151 504 P CA 2.659 65.761 63.100 0.005 0.000 0.949 504 P CB -0.339 31.409 31.700 0.080 0.000 0.786 505 H N -2.346 116.703 119.070 -0.036 0.000 2.489 505 H HA -0.049 4.508 4.556 0.002 0.000 0.293 505 H C 1.588 176.887 175.328 -0.049 0.000 1.066 505 H CA 1.237 57.259 56.048 -0.044 0.000 1.305 505 H CB -1.490 28.239 29.762 -0.055 0.000 1.386 505 H HN 0.095 nan 8.280 nan 0.000 0.551 506 C N 0.525 119.514 119.300 -0.518 0.000 2.466 506 C HA -0.037 4.424 4.460 0.002 0.000 0.278 506 C C 2.669 177.557 174.990 -0.171 0.000 1.288 506 C CA 1.036 59.854 59.018 -0.333 0.000 1.722 506 C CB -0.543 26.967 27.740 -0.384 0.000 2.017 506 C HN 0.596 nan 8.230 nan 0.000 0.488 507 K N 1.371 121.677 120.400 -0.156 0.000 2.001 507 K HA -0.161 4.160 4.320 0.002 0.000 0.214 507 K C 2.187 178.753 176.600 -0.058 0.000 1.050 507 K CA 1.678 57.906 56.287 -0.098 0.000 0.934 507 K CB -0.422 32.029 32.500 -0.081 0.000 0.718 507 K HN 0.352 nan 8.250 nan 0.000 0.443 508 R N -0.069 120.409 120.500 -0.038 0.000 2.140 508 R HA -0.153 4.188 4.340 0.002 0.000 0.250 508 R C 1.181 177.472 176.300 -0.014 0.000 1.150 508 R CA 1.765 57.857 56.100 -0.013 0.000 0.966 508 R CB -0.238 30.067 30.300 0.009 0.000 0.869 508 R HN 0.173 nan 8.270 nan 0.000 0.445 509 E N -0.719 119.469 120.200 -0.020 0.000 2.394 509 E HA 0.138 4.490 4.350 0.002 0.000 0.191 509 E C -0.113 176.468 176.600 -0.031 0.000 1.044 509 E CA 0.112 56.503 56.400 -0.016 0.000 0.939 509 E CB 0.527 30.229 29.700 0.003 0.000 1.089 509 E HN 0.443 nan 8.360 nan 0.000 0.456 510 G N 1.735 110.510 108.800 -0.041 0.000 2.350 510 G HA2 -0.342 3.620 3.960 0.002 0.000 0.298 510 G HA3 -0.342 3.620 3.960 0.002 0.000 0.298 510 G C -0.147 174.723 174.900 -0.050 0.000 1.037 510 G CA 0.515 45.590 45.100 -0.042 0.000 1.074 510 G HN 0.188 nan 8.290 nan 0.000 0.511 511 K N -0.160 120.192 120.400 -0.079 0.000 2.545 511 K HA 0.192 4.513 4.320 0.002 0.000 0.252 511 K C -0.020 176.501 176.600 -0.132 0.000 0.948 511 K CA -0.708 55.528 56.287 -0.085 0.000 0.827 511 K CB 1.196 33.648 32.500 -0.080 0.000 1.128 511 K HN 0.281 nan 8.250 nan 0.000 0.429 512 N N 2.400 121.033 118.700 -0.111 0.000 2.744 512 N HA -0.015 4.727 4.740 0.002 0.000 0.290 512 N C -0.770 174.606 175.510 -0.222 0.000 1.206 512 N CA 0.128 53.071 53.050 -0.179 0.000 1.119 512 N CB 0.295 38.739 38.487 -0.071 0.000 1.449 512 N HN 0.461 nan 8.380 nan 0.000 0.514 513 T N -1.332 113.021 114.554 -0.335 0.000 2.861 513 T HA 0.448 4.799 4.350 0.002 0.000 0.287 513 T C -0.829 173.678 174.700 -0.322 0.000 1.003 513 T CA -0.648 61.328 62.100 -0.207 0.000 0.977 513 T CB 1.144 69.959 68.868 -0.090 0.000 0.996 513 T HN 0.078 nan 8.240 nan 0.000 0.448 514 Y N 0.579 120.896 120.300 0.028 0.000 2.598 514 Y HA 0.739 5.290 4.550 0.002 0.000 0.340 514 Y C 0.245 176.113 175.900 -0.053 0.000 1.038 514 Y CA -1.257 56.794 58.100 -0.082 0.000 1.100 514 Y CB 2.297 40.589 38.460 -0.280 0.000 1.281 514 Y HN 1.073 nan 8.280 nan 0.000 0.488 515 A N 1.103 123.975 122.820 0.086 0.000 2.343 515 A HA 0.710 5.031 4.320 0.002 0.000 0.308 515 A C -2.155 175.382 177.584 -0.079 0.000 1.092 515 A CA -0.601 51.530 52.037 0.156 0.000 0.751 515 A CB 0.237 19.421 19.000 0.307 0.000 1.203 515 A HN 0.669 nan 8.150 nan 0.000 0.452 516 Y N 1.947 122.337 120.300 0.151 0.000 2.353 516 Y HA 0.603 5.155 4.550 0.003 0.000 0.340 516 Y C -0.003 175.943 175.900 0.077 0.000 0.972 516 Y CA -0.334 57.844 58.100 0.129 0.000 1.157 516 Y CB 1.297 39.786 38.460 0.048 0.000 1.157 516 Y HN 0.473 nan 8.280 nan 0.000 0.495 517 I N 3.104 123.850 120.570 0.293 0.000 2.447 517 I HA 0.245 4.416 4.170 0.002 0.000 0.287 517 I C -0.598 175.664 176.117 0.241 0.000 1.023 517 I CA -0.677 60.771 61.300 0.247 0.000 1.083 517 I CB 1.960 40.137 38.000 0.294 0.000 1.245 517 I HN 0.558 nan 8.210 nan 0.000 0.434 518 E N 6.352 126.647 120.200 0.158 0.000 2.115 518 E HA 0.402 4.753 4.350 0.002 0.000 0.282 518 E C -0.988 175.685 176.600 0.121 0.000 0.987 518 E CA -0.690 55.783 56.400 0.122 0.000 0.797 518 E CB 0.978 30.721 29.700 0.073 0.000 1.086 518 E HN 0.335 nan 8.360 nan 0.000 0.397 519 L N 2.846 124.129 121.223 0.100 0.000 2.399 519 L HA 0.477 4.819 4.340 0.002 0.000 0.265 519 L C -0.151 176.733 176.870 0.024 0.000 1.089 519 L CA -0.426 54.458 54.840 0.073 0.000 0.802 519 L CB 0.961 43.040 42.059 0.033 0.000 1.180 519 L HN 0.601 nan 8.230 nan 0.000 0.454 520 Q N 1.364 121.167 119.800 0.005 0.000 2.364 520 Q HA 0.466 4.808 4.340 0.002 0.000 0.257 520 Q C -2.082 173.807 176.000 -0.185 0.000 0.956 520 Q CA -0.300 55.435 55.803 -0.113 0.000 0.924 520 Q CB 1.835 30.472 28.738 -0.168 0.000 1.413 520 Q HN 0.496 nan 8.270 nan 0.000 0.418 521 L N 4.268 125.372 121.223 -0.198 0.000 2.325 521 L HA 0.663 5.005 4.340 0.002 0.000 0.279 521 L C -1.500 175.167 176.870 -0.338 0.000 1.054 521 L CA -0.148 54.620 54.840 -0.121 0.000 0.804 521 L CB 0.822 42.884 42.059 0.005 0.000 1.200 521 L HN 0.741 nan 8.230 nan 0.000 0.436 522 Y N 1.982 122.350 120.300 0.113 0.000 2.442 522 Y HA 0.398 4.949 4.550 0.002 0.000 0.344 522 Y C -0.239 175.702 175.900 0.068 0.000 0.976 522 Y CA -0.853 57.283 58.100 0.061 0.000 1.040 522 Y CB 1.643 40.122 38.460 0.032 0.000 1.228 522 Y HN 0.508 nan 8.280 nan 0.000 0.451 523 E N 1.196 121.451 120.200 0.092 0.000 2.313 523 E HA 0.362 4.714 4.350 0.002 0.000 0.276 523 E C -0.404 176.078 176.600 -0.198 0.000 1.031 523 E CA -0.057 56.152 56.400 -0.318 0.000 0.857 523 E CB 1.072 30.584 29.700 -0.314 0.000 1.040 523 E HN 0.604 nan 8.360 nan 0.000 0.408 524 V N 4.804 124.543 119.914 -0.291 0.000 3.048 524 V HA 0.146 4.267 4.120 0.002 0.000 0.241 524 V C 0.507 176.502 176.094 -0.165 0.000 1.129 524 V CA 0.780 62.985 62.300 -0.158 0.000 1.128 524 V CB 0.021 31.779 31.823 -0.108 0.000 0.849 524 V HN 0.775 nan 8.190 nan 0.000 0.475 525 M N -1.089 118.371 119.600 -0.235 0.000 2.833 525 M HA 0.568 5.049 4.480 0.002 0.000 0.270 525 M C -3.162 172.997 176.300 -0.236 0.000 1.209 525 M CA -1.592 53.601 55.300 -0.178 0.000 0.826 525 M CB 1.970 34.502 32.600 -0.113 0.000 1.657 525 M HN -0.214 nan 8.290 nan 0.000 0.492 526 P HA 0.099 nan 4.420 nan 0.000 0.258 526 P C 0.866 178.105 177.300 -0.101 0.000 1.172 526 P CA 1.933 64.962 63.100 -0.118 0.000 0.762 526 P CB 0.207 31.875 31.700 -0.053 0.000 0.764 527 G N 1.858 110.613 108.800 -0.076 0.000 2.199 527 G HA2 -0.230 3.731 3.960 0.002 0.000 0.254 527 G HA3 -0.230 3.731 3.960 0.002 0.000 0.254 527 G C -0.023 174.948 174.900 0.119 0.000 0.982 527 G CA 0.040 45.203 45.100 0.106 0.000 0.632 527 G HN 0.697 nan 8.290 nan 0.000 0.529 528 C N -0.045 119.092 119.300 -0.272 0.000 2.498 528 C HA 0.906 5.367 4.460 0.002 0.000 0.316 528 C C -0.331 174.358 174.990 -0.501 0.000 1.209 528 C CA -1.050 57.876 59.018 -0.154 0.000 1.518 528 C CB 0.873 28.559 27.740 -0.090 0.000 2.147 528 C HN 0.294 nan 8.230 nan 0.000 0.483 529 F N 1.428 121.385 119.950 0.012 0.000 2.675 529 F HA 0.763 5.291 4.527 0.002 0.000 0.324 529 F C -0.077 175.762 175.800 0.065 0.000 1.106 529 F CA -1.029 56.991 58.000 0.033 0.000 0.970 529 F CB 1.426 40.435 39.000 0.015 0.000 1.385 529 F HN 0.465 nan 8.300 nan 0.000 0.489 530 M N 2.475 122.266 119.600 0.319 0.000 2.393 530 M HA 0.597 5.078 4.480 0.002 0.000 0.299 530 M C -2.204 174.265 176.300 0.281 0.000 1.103 530 M CA -0.974 54.492 55.300 0.277 0.000 0.910 530 M CB 2.153 34.920 32.600 0.279 0.000 1.659 530 M HN 0.633 nan 8.290 nan 0.000 0.445 531 L N 4.725 126.091 121.223 0.239 0.000 2.287 531 L HA 0.409 4.750 4.340 0.002 0.000 0.280 531 L C -0.967 176.036 176.870 0.223 0.000 1.055 531 L CA 0.194 55.149 54.840 0.191 0.000 0.863 531 L CB 0.607 42.752 42.059 0.142 0.000 1.245 531 L HN 0.730 nan 8.230 nan 0.000 0.432 532 D N 3.397 123.946 120.400 0.247 0.000 2.358 532 D HA 0.278 4.919 4.640 0.002 0.000 0.258 532 D C -0.749 175.674 176.300 0.205 0.000 1.223 532 D CA 0.053 54.211 54.000 0.264 0.000 0.886 532 D CB 0.853 41.862 40.800 0.348 0.000 1.120 532 D HN 0.286 nan 8.370 nan 0.000 0.482 533 V N 4.873 124.925 119.914 0.230 0.000 2.435 533 V HA 0.451 4.572 4.120 0.002 0.000 0.290 533 V C 0.067 176.351 176.094 0.317 0.000 1.030 533 V CA -0.777 61.670 62.300 0.246 0.000 0.881 533 V CB 1.419 33.373 31.823 0.219 0.000 0.983 533 V HN 0.518 nan 8.190 nan 0.000 0.445 534 K N 2.604 123.151 120.400 0.244 0.000 2.535 534 K HA 0.483 4.804 4.320 0.002 0.000 0.250 534 K C -0.700 175.795 176.600 -0.176 0.000 0.948 534 K CA -0.286 56.028 56.287 0.045 0.000 0.796 534 K CB 2.114 34.631 32.500 0.029 0.000 1.216 534 K HN 0.692 nan 8.250 nan 0.000 0.432 535 S N 2.676 117.976 115.700 -0.665 0.000 2.548 535 S HA 0.174 4.645 4.470 0.002 0.000 0.277 535 S C 0.166 174.556 174.600 -0.349 0.000 1.315 535 S CA -0.196 57.568 58.200 -0.726 0.000 1.050 535 S CB 0.207 62.692 63.200 -1.191 0.000 0.918 535 S HN 0.756 nan 8.310 nan 0.000 0.497 536 N N 2.801 121.382 118.700 -0.199 0.000 2.203 536 N HA 0.362 5.103 4.740 0.002 0.000 0.207 536 N C 0.577 175.987 175.510 -0.166 0.000 1.130 536 N CA 0.063 53.033 53.050 -0.134 0.000 0.861 536 N CB 0.667 39.132 38.487 -0.036 0.000 1.005 536 N HN 0.860 nan 8.380 nan 0.000 0.507 537 G N 0.508 109.100 108.800 -0.346 0.000 2.587 537 G HA2 -0.239 3.723 3.960 0.002 0.000 0.212 537 G HA3 -0.239 3.723 3.960 0.002 0.000 0.212 537 G C -1.471 173.131 174.900 -0.497 0.000 1.327 537 G CA -0.770 43.953 45.100 -0.629 0.000 0.898 537 G HN 0.143 nan 8.290 nan 0.000 0.551 538 Y N 0.187 120.613 120.300 0.210 0.000 2.562 538 Y HA 0.878 5.429 4.550 0.002 0.000 0.343 538 Y C 0.527 176.589 175.900 0.269 0.000 1.025 538 Y CA -0.829 57.417 58.100 0.244 0.000 1.082 538 Y CB 2.286 40.833 38.460 0.144 0.000 1.264 538 Y HN 0.704 nan 8.280 nan 0.000 0.478 539 K N 0.320 121.005 120.400 0.476 0.000 2.543 539 K HA 0.484 4.805 4.320 0.002 0.000 0.255 539 K C -1.861 174.909 176.600 0.284 0.000 0.934 539 K CA -0.225 56.274 56.287 0.353 0.000 0.810 539 K CB 1.688 34.423 32.500 0.391 0.000 1.315 539 K HN 0.983 nan 8.250 nan 0.000 0.433 540 D N 3.660 124.172 120.400 0.186 0.000 2.441 540 D HA 0.504 5.145 4.640 0.002 0.000 0.221 540 D C 0.847 177.231 176.300 0.141 0.000 1.156 540 D CA 0.179 54.256 54.000 0.128 0.000 0.896 540 D CB 0.024 40.871 40.800 0.078 0.000 1.028 540 D HN 0.670 nan 8.370 nan 0.000 0.509 558 S N 0.544 116.346 115.700 0.170 0.000 2.576 558 S HA 0.147 4.618 4.470 0.002 0.000 0.276 558 S C 0.930 175.627 174.600 0.163 0.000 1.339 558 S CA 0.269 58.564 58.200 0.158 0.000 1.039 558 S CB 0.740 64.053 63.200 0.188 0.000 0.902 558 S HN 0.410 nan 8.310 nan 0.000 0.516 559 S N 2.610 118.318 115.700 0.013 0.000 2.489 559 S HA 0.213 4.684 4.470 0.002 0.000 0.228 559 S C -0.126 174.399 174.600 -0.126 0.000 0.995 559 S CA 0.431 58.577 58.200 -0.089 0.000 0.934 559 S CB -0.218 62.786 63.200 -0.327 0.000 0.771 559 S HN 0.623 nan 8.310 nan 0.000 0.522 560 F N 1.267 121.331 119.950 0.190 0.000 2.470 560 F HA 0.375 4.903 4.527 0.002 0.000 0.329 560 F C -1.650 174.199 175.800 0.082 0.000 1.072 560 F CA -2.356 55.716 58.000 0.120 0.000 0.989 560 F CB 1.277 40.287 39.000 0.017 0.000 1.193 560 F HN -0.132 nan 8.300 nan 0.000 0.481 561 P HA -0.057 nan 4.420 nan 0.000 0.255 561 P C 1.385 178.844 177.300 0.265 0.000 1.301 561 P CA 0.414 63.675 63.100 0.267 0.000 0.817 561 P CB -0.319 31.468 31.700 0.144 0.000 1.259 562 F N 1.587 121.665 119.950 0.214 0.000 2.091 562 F HA -0.212 4.317 4.527 0.003 0.000 0.299 562 F C 1.932 177.727 175.800 -0.009 0.000 1.103 562 F CA 1.514 59.560 58.000 0.077 0.000 1.228 562 F CB -0.903 38.146 39.000 0.083 0.000 0.984 562 F HN -0.240 nan 8.300 nan 0.000 0.477 563 L N -0.028 121.053 121.223 -0.237 0.000 2.083 563 L HA -0.218 4.123 4.340 0.002 0.000 0.209 563 L C 2.073 178.857 176.870 -0.143 0.000 1.083 563 L CA 1.593 56.243 54.840 -0.317 0.000 0.752 563 L CB -0.842 41.120 42.059 -0.161 0.000 0.899 563 L HN 0.124 nan 8.230 nan 0.000 0.433 564 D N -0.296 120.133 120.400 0.049 0.000 2.178 564 D HA -0.129 4.512 4.640 0.002 0.000 0.202 564 D C 2.138 178.376 176.300 -0.104 0.000 0.974 564 D CA 0.953 54.957 54.000 0.006 0.000 0.841 564 D CB 0.075 40.897 40.800 0.037 0.000 0.953 564 D HN 0.136 nan 8.370 nan 0.000 0.478 565 L N 0.131 121.226 121.223 -0.213 0.000 2.095 565 L HA -0.054 4.287 4.340 0.002 0.000 0.204 565 L C 2.432 179.026 176.870 -0.461 0.000 1.080 565 L CA 0.805 55.407 54.840 -0.396 0.000 0.759 565 L CB -0.539 41.133 42.059 -0.645 0.000 0.914 565 L HN 0.089 nan 8.230 nan 0.000 0.439 566 C N -0.648 118.345 119.300 -0.511 0.000 2.391 566 C HA -0.260 4.201 4.460 0.002 0.000 0.276 566 C C 2.995 177.847 174.990 -0.229 0.000 1.217 566 C CA 0.841 59.620 59.018 -0.399 0.000 1.766 566 C CB -1.377 26.039 27.740 -0.540 0.000 2.046 566 C HN 0.620 nan 8.230 nan 0.000 0.475 567 A N -0.382 122.321 122.820 -0.194 0.000 1.969 567 A HA -0.129 4.193 4.320 0.002 0.000 0.218 567 A C 2.145 179.672 177.584 -0.096 0.000 1.169 567 A CA 1.581 53.537 52.037 -0.134 0.000 0.635 567 A CB -0.502 18.446 19.000 -0.088 0.000 0.810 567 A HN 0.620 nan 8.150 nan 0.000 0.445 568 M N -0.855 118.713 119.600 -0.054 0.000 2.067 568 M HA -0.121 4.361 4.480 0.002 0.000 0.260 568 M C 2.292 178.628 176.300 0.059 0.000 1.069 568 M CA 1.561 56.885 55.300 0.039 0.000 1.117 568 M CB -0.540 32.152 32.600 0.154 0.000 1.334 568 M HN 0.466 nan 8.290 nan 0.000 0.407 569 L N 0.181 121.457 121.223 0.088 0.000 2.013 569 L HA -0.238 4.103 4.340 0.002 0.000 0.212 569 L C 2.344 179.201 176.870 -0.022 0.000 1.073 569 L CA 1.411 56.328 54.840 0.128 0.000 0.753 569 L CB -0.233 41.913 42.059 0.145 0.000 0.890 569 L HN 0.140 nan 8.230 nan 0.000 0.432 570 V N -1.050 118.771 119.914 -0.155 0.000 2.358 570 V HA -0.326 3.795 4.120 0.002 0.000 0.246 570 V C 2.558 178.339 176.094 -0.521 0.000 1.047 570 V CA 1.822 63.875 62.300 -0.413 0.000 1.035 570 V CB -0.531 31.005 31.823 -0.477 0.000 0.658 570 V HN 0.584 nan 8.190 nan 0.000 0.452 571 C N -0.379 118.762 119.300 -0.264 0.000 2.435 571 C HA -0.074 4.387 4.460 0.002 0.000 0.279 571 C C 2.756 177.745 174.990 -0.001 0.000 1.321 571 C CA 0.509 59.453 59.018 -0.124 0.000 1.752 571 C CB -0.884 26.826 27.740 -0.049 0.000 1.959 571 C HN 0.465 nan 8.230 nan 0.000 0.500 572 K N 0.907 121.315 120.400 0.013 0.000 2.076 572 K HA 0.096 4.417 4.320 0.002 0.000 0.204 572 K C 1.860 178.519 176.600 0.098 0.000 1.051 572 K CA 0.938 57.263 56.287 0.063 0.000 0.949 572 K CB -0.718 31.825 32.500 0.070 0.000 0.726 572 K HN 0.486 nan 8.250 nan 0.000 0.443 573 L N -0.158 121.125 121.223 0.101 0.000 2.081 573 L HA -0.145 4.197 4.340 0.002 0.000 0.212 573 L C 2.350 179.445 176.870 0.374 0.000 1.080 573 L CA 1.490 56.450 54.840 0.200 0.000 0.754 573 L CB -0.455 41.732 42.059 0.213 0.000 0.893 573 L HN 0.085 nan 8.230 nan 0.000 0.433 574 F N -0.667 119.300 119.950 0.028 0.000 2.558 574 F HA -0.062 4.465 4.527 0.001 0.000 0.298 574 F C 1.717 177.528 175.800 0.018 0.000 1.119 574 F CA 0.164 58.178 58.000 0.022 0.000 1.451 574 F CB 0.105 39.118 39.000 0.022 0.000 1.091 574 F HN 0.129 nan 8.300 nan 0.000 0.563 575 S N -0.310 115.517 115.700 0.211 0.000 2.525 575 S HA 0.616 5.087 4.470 0.002 0.000 0.242 575 S C 0.142 174.792 174.600 0.082 0.000 1.164 575 S CA -0.676 57.595 58.200 0.118 0.000 1.154 575 S CB -0.060 63.200 63.200 0.100 0.000 0.875 575 S HN 0.115 nan 8.310 nan 0.000 0.482 576 A N 0.000 122.868 122.820 0.080 0.000 2.254 576 A HA 0.000 4.321 4.320 0.002 0.000 0.244 576 A CA 0.000 52.070 52.037 0.054 0.000 0.836 576 A CB 0.000 19.033 19.000 0.054 0.000 0.831 576 A HN 0.000 nan 8.150 nan 0.000 0.486