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 3ju3_1_A DATA FIRST_RESID 503 DATA SEQUENCE AEKAVLIGEK EADITFVTWG SQKGPILDVI EDLKEEGISA NLLYLKXFSP DATA SEQUENCE FPTEFVKNVL SSANLVIDVE SNYTAQAAQX IKLYTGIDIK NKILKYNGRH DATA SEQUENCE XTEDEILKSA KEILNK 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 503 A HA 0.000 nan 4.320 nan 0.000 0.244 503 A C 0.000 177.594 177.584 0.017 0.000 1.274 503 A CA 0.000 52.042 52.037 0.008 0.000 0.836 503 A CB 0.000 19.012 19.000 0.020 0.000 0.831 504 E N 0.492 120.698 120.200 0.010 0.000 2.418 504 E HA -0.006 4.345 4.350 0.001 0.000 0.197 504 E C 1.573 178.180 176.600 0.011 0.000 1.026 504 E CA 1.157 57.569 56.400 0.020 0.000 0.862 504 E CB 0.065 29.776 29.700 0.019 0.000 0.799 504 E HN 0.679 nan 8.360 nan 0.000 0.518 505 K N -0.813 119.579 120.400 -0.015 0.000 2.435 505 K HA 0.398 4.719 4.320 0.001 0.000 0.199 505 K C 0.062 176.624 176.600 -0.063 0.000 1.153 505 K CA 0.278 56.535 56.287 -0.050 0.000 0.974 505 K CB 1.430 33.880 32.500 -0.082 0.000 0.997 505 K HN -0.003 nan 8.250 nan 0.000 0.547 506 A N 1.129 123.933 122.820 -0.027 0.000 2.547 506 A HA 0.575 4.896 4.320 0.001 0.000 0.297 506 A C -1.666 175.945 177.584 0.045 0.000 1.056 506 A CA -0.610 51.421 52.037 -0.010 0.000 0.688 506 A CB 2.026 21.011 19.000 -0.025 0.000 1.282 506 A HN -0.073 nan 8.150 nan 0.000 0.400 507 V N 2.647 122.623 119.914 0.103 0.000 2.789 507 V HA 0.771 4.891 4.120 0.001 0.000 0.311 507 V C -1.587 174.577 176.094 0.116 0.000 1.073 507 V CA -0.787 61.578 62.300 0.109 0.000 0.921 507 V CB 1.732 33.635 31.823 0.133 0.000 1.009 507 V HN 1.170 nan 8.190 nan 0.000 0.426 508 L N 7.382 128.653 121.223 0.081 0.000 2.262 508 L HA 0.621 4.962 4.340 0.001 0.000 0.288 508 L C -0.484 176.426 176.870 0.067 0.000 1.035 508 L CA 0.246 55.133 54.840 0.077 0.000 0.820 508 L CB 0.791 42.883 42.059 0.055 0.000 1.204 508 L HN 0.596 nan 8.230 nan 0.000 0.424 509 I N 5.857 126.470 120.570 0.072 0.000 2.353 509 I HA 0.735 4.905 4.170 0.001 0.000 0.293 509 I C 0.918 177.062 176.117 0.046 0.000 0.992 509 I CA 0.019 61.345 61.300 0.045 0.000 1.268 509 I CB 0.975 38.986 38.000 0.020 0.000 1.387 509 I HN 0.835 nan 8.210 nan 0.000 0.478 510 G N 5.485 114.304 108.800 0.033 0.000 2.472 510 G HA2 -0.119 3.841 3.960 0.001 0.000 0.205 510 G HA3 -0.119 3.841 3.960 0.001 0.000 0.205 510 G C -0.792 174.125 174.900 0.029 0.000 1.270 510 G CA -0.840 44.279 45.100 0.033 0.000 0.974 510 G HN 0.501 nan 8.290 nan 0.000 0.542 511 E N 0.900 121.116 120.200 0.028 0.000 2.331 511 E HA 0.306 4.656 4.350 0.001 0.000 0.272 511 E C 1.214 177.827 176.600 0.021 0.000 1.036 511 E CA -0.652 55.761 56.400 0.021 0.000 0.864 511 E CB 1.297 31.007 29.700 0.018 0.000 1.035 511 E HN 0.475 nan 8.360 nan 0.000 0.408 512 K N 1.406 121.816 120.400 0.017 0.000 2.044 512 K HA -0.117 4.203 4.320 0.001 0.000 0.210 512 K C 0.299 176.905 176.600 0.011 0.000 1.049 512 K CA 1.378 57.674 56.287 0.015 0.000 0.927 512 K CB 0.134 32.641 32.500 0.012 0.000 0.713 512 K HN 0.480 nan 8.250 nan 0.000 0.443 513 E N 0.389 120.593 120.200 0.007 0.000 2.145 513 E HA 0.521 4.871 4.350 0.001 0.000 0.270 513 E C -0.878 175.722 176.600 0.000 0.000 0.906 513 E CA -0.426 55.976 56.400 0.002 0.000 0.761 513 E CB 1.888 31.588 29.700 0.001 0.000 1.116 513 E HN 0.103 nan 8.360 nan 0.000 0.408 514 A N 2.663 125.479 122.820 -0.007 0.000 2.539 514 A HA 0.364 4.684 4.320 0.001 0.000 0.296 514 A C 0.270 177.836 177.584 -0.030 0.000 1.073 514 A CA -0.673 51.357 52.037 -0.012 0.000 0.700 514 A CB 1.214 20.211 19.000 -0.006 0.000 1.296 514 A HN 0.429 nan 8.150 nan 0.000 0.405 515 D N 0.137 120.518 120.400 -0.033 0.000 2.123 515 D HA -0.068 4.573 4.640 0.001 0.000 0.196 515 D C 0.269 176.516 176.300 -0.089 0.000 0.992 515 D CA 1.985 55.957 54.000 -0.047 0.000 0.833 515 D CB 0.059 40.838 40.800 -0.036 0.000 0.954 515 D HN 0.517 nan 8.370 nan 0.000 0.455 516 I N -0.219 120.272 120.570 -0.132 0.000 2.533 516 I HA 0.132 4.303 4.170 0.001 0.000 0.290 516 I C -0.554 175.405 176.117 -0.264 0.000 1.056 516 I CA -0.322 60.817 61.300 -0.268 0.000 1.057 516 I CB 2.625 40.346 38.000 -0.464 0.000 1.240 516 I HN -0.399 nan 8.210 nan 0.000 0.423 517 T N 6.034 120.440 114.554 -0.247 0.000 2.821 517 T HA 0.471 4.821 4.350 0.001 0.000 0.307 517 T C -0.342 174.267 174.700 -0.152 0.000 1.034 517 T CA -0.322 61.699 62.100 -0.133 0.000 0.953 517 T CB -0.016 68.825 68.868 -0.044 0.000 0.968 517 T HN 0.070 nan 8.240 nan 0.000 0.462 518 F N 2.268 122.239 119.950 0.035 0.000 2.418 518 F HA 0.451 4.979 4.527 0.001 0.000 0.341 518 F C 0.538 176.376 175.800 0.063 0.000 1.120 518 F CA -0.562 57.464 58.000 0.044 0.000 1.232 518 F CB 0.707 39.729 39.000 0.036 0.000 1.175 518 F HN 0.148 nan 8.300 nan 0.000 0.569 519 V N 1.972 122.054 119.914 0.280 0.000 2.588 519 V HA 0.674 4.795 4.120 0.001 0.000 0.304 519 V C -0.157 176.075 176.094 0.230 0.000 1.042 519 V CA -0.441 61.989 62.300 0.216 0.000 0.877 519 V CB 1.748 33.667 31.823 0.160 0.000 0.996 519 V HN 0.913 nan 8.190 nan 0.000 0.425 520 T N 3.794 118.492 114.554 0.240 0.000 2.665 520 T HA 0.731 5.081 4.350 0.001 0.000 0.303 520 T C -2.196 172.681 174.700 0.295 0.000 1.334 520 T CA -0.410 61.832 62.100 0.236 0.000 1.011 520 T CB 1.664 70.589 68.868 0.095 0.000 1.573 520 T HN 0.881 nan 8.240 nan 0.000 0.492 521 W N -0.197 121.140 121.300 0.061 0.000 3.025 521 W HA 0.538 5.198 4.660 -0.000 0.000 0.343 521 W C 0.270 176.844 176.519 0.092 0.000 1.246 521 W CA -0.481 56.823 57.345 -0.069 0.000 1.178 521 W CB 0.003 29.388 29.460 -0.125 0.000 1.463 521 W HN 1.306 nan 8.180 nan 0.000 0.578 522 G N 1.621 110.466 108.800 0.074 0.000 2.574 522 G HA2 -0.353 3.608 3.960 0.001 0.000 0.286 522 G HA3 -0.353 3.608 3.960 0.001 0.000 0.286 522 G C 0.984 175.776 174.900 -0.180 0.000 1.212 522 G CA 2.537 47.534 45.100 -0.172 0.000 0.979 522 G HN 1.692 nan 8.290 nan 0.000 0.557 523 S N -0.798 114.696 115.700 -0.344 0.000 2.489 523 S HA 0.034 4.504 4.470 0.001 0.000 0.228 523 S C 1.752 176.183 174.600 -0.282 0.000 0.995 523 S CA 1.846 59.902 58.200 -0.240 0.000 0.934 523 S CB 0.156 63.221 63.200 -0.226 0.000 0.771 523 S HN 0.600 nan 8.310 nan 0.000 0.522 524 Q N 1.228 120.818 119.800 -0.349 0.000 2.444 524 Q HA 0.215 4.556 4.340 0.001 0.000 0.206 524 Q C 1.687 177.560 176.000 -0.211 0.000 0.948 524 Q CA 0.311 55.922 55.803 -0.320 0.000 0.946 524 Q CB -0.157 28.379 28.738 -0.336 0.000 1.027 524 Q HN 0.758 nan 8.270 nan 0.000 0.513 525 K N 0.525 120.834 120.400 -0.152 0.000 2.020 525 K HA -0.167 4.153 4.320 0.001 0.000 0.212 525 K C 1.887 178.369 176.600 -0.198 0.000 1.050 525 K CA 1.703 57.889 56.287 -0.169 0.000 0.929 525 K CB -0.321 31.998 32.500 -0.303 0.000 0.714 525 K HN 0.252 nan 8.250 nan 0.000 0.443 526 G N 0.911 109.603 108.800 -0.180 0.000 2.421 526 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 526 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 526 G C -1.036 173.771 174.900 -0.156 0.000 1.171 526 G CA 0.579 45.586 45.100 -0.156 0.000 0.775 526 G HN 0.349 nan 8.290 nan 0.000 0.543 527 P HA -0.087 nan 4.420 nan 0.000 0.216 527 P C 1.838 179.006 177.300 -0.221 0.000 1.153 527 P CA 0.807 63.803 63.100 -0.174 0.000 0.858 527 P CB 0.023 31.611 31.700 -0.188 0.000 0.789 528 I N -1.667 118.737 120.570 -0.276 0.000 2.394 528 I HA -0.139 4.031 4.170 0.001 0.000 0.251 528 I C 2.235 178.167 176.117 -0.309 0.000 1.136 528 I CA 1.284 62.332 61.300 -0.420 0.000 1.425 528 I CB -1.470 36.263 38.000 -0.445 0.000 1.079 528 I HN 0.010 nan 8.210 nan 0.000 0.425 529 L N 0.181 121.287 121.223 -0.196 0.000 2.093 529 L HA -0.194 4.147 4.340 0.001 0.000 0.208 529 L C 2.135 178.944 176.870 -0.100 0.000 1.085 529 L CA 1.112 55.875 54.840 -0.127 0.000 0.755 529 L CB -0.526 41.462 42.059 -0.118 0.000 0.904 529 L HN 0.182 nan 8.230 nan 0.000 0.435 530 D N -0.328 120.006 120.400 -0.110 0.000 2.144 530 D HA -0.138 4.502 4.640 0.001 0.000 0.200 530 D C 2.321 178.575 176.300 -0.076 0.000 0.978 530 D CA 1.012 54.963 54.000 -0.082 0.000 0.833 530 D CB -0.149 40.603 40.800 -0.080 0.000 0.961 530 D HN 0.101 nan 8.370 nan 0.000 0.470 531 V N 1.257 121.098 119.914 -0.122 0.000 2.407 531 V HA -0.200 3.921 4.120 0.001 0.000 0.248 531 V C 2.512 178.599 176.094 -0.011 0.000 1.055 531 V CA 0.908 63.152 62.300 -0.094 0.000 1.049 531 V CB -0.348 31.354 31.823 -0.202 0.000 0.662 531 V HN 0.186 nan 8.190 nan 0.000 0.455 532 I N 0.076 120.636 120.570 -0.017 0.000 2.151 532 I HA -0.303 3.868 4.170 0.001 0.000 0.243 532 I C 2.627 178.768 176.117 0.040 0.000 1.080 532 I CA 1.956 63.297 61.300 0.068 0.000 1.339 532 I CB -0.285 37.754 38.000 0.064 0.000 1.039 532 I HN 0.343 nan 8.210 nan 0.000 0.409 533 E N 1.102 121.306 120.200 0.006 0.000 2.047 533 E HA -0.214 4.137 4.350 0.001 0.000 0.191 533 E C 1.743 178.349 176.600 0.009 0.000 0.987 533 E CA 1.468 57.870 56.400 0.003 0.000 0.799 533 E CB -0.080 29.613 29.700 -0.012 0.000 0.752 533 E HN 0.369 nan 8.360 nan 0.000 0.449 534 D N 0.111 120.514 120.400 0.006 0.000 2.123 534 D HA -0.181 4.460 4.640 0.001 0.000 0.196 534 D C 2.080 178.395 176.300 0.026 0.000 0.992 534 D CA 0.892 54.899 54.000 0.011 0.000 0.833 534 D CB -0.257 40.546 40.800 0.006 0.000 0.954 534 D HN 0.260 nan 8.370 nan 0.000 0.455 535 L N 0.618 121.868 121.223 0.044 0.000 2.042 535 L HA -0.184 4.157 4.340 0.001 0.000 0.210 535 L C 2.440 179.333 176.870 0.038 0.000 1.076 535 L CA 1.193 56.066 54.840 0.055 0.000 0.749 535 L CB -0.275 41.840 42.059 0.094 0.000 0.893 535 L HN -0.034 nan 8.230 nan 0.000 0.432 536 K N -0.005 120.415 120.400 0.033 0.000 2.113 536 K HA -0.232 4.088 4.320 0.001 0.000 0.208 536 K C 1.942 178.552 176.600 0.017 0.000 1.047 536 K CA 1.572 57.872 56.287 0.023 0.000 0.928 536 K CB -0.119 32.392 32.500 0.019 0.000 0.716 536 K HN 0.387 nan 8.250 nan 0.000 0.446 537 E N 0.430 120.639 120.200 0.015 0.000 2.204 537 E HA -0.179 4.171 4.350 0.001 0.000 0.195 537 E C 1.022 177.629 176.600 0.012 0.000 0.990 537 E CA 0.926 57.333 56.400 0.011 0.000 0.821 537 E CB 0.112 29.818 29.700 0.009 0.000 0.750 537 E HN 0.349 nan 8.360 nan 0.000 0.477 538 E N -0.712 119.497 120.200 0.015 0.000 2.465 538 E HA 0.101 4.452 4.350 0.001 0.000 0.195 538 E C 0.509 177.117 176.600 0.013 0.000 1.028 538 E CA 0.133 56.541 56.400 0.014 0.000 0.899 538 E CB 0.847 30.557 29.700 0.017 0.000 1.032 538 E HN 0.315 nan 8.360 nan 0.000 0.468 539 G N 1.867 110.674 108.800 0.013 0.000 2.160 539 G HA2 -0.289 3.672 3.960 0.001 0.000 0.251 539 G HA3 -0.289 3.672 3.960 0.001 0.000 0.251 539 G C 0.106 175.013 174.900 0.012 0.000 1.008 539 G CA 0.089 45.195 45.100 0.011 0.000 0.724 539 G HN 0.254 nan 8.290 nan 0.000 0.514 540 I N 1.738 122.319 120.570 0.017 0.000 2.354 540 I HA 0.448 4.619 4.170 0.001 0.000 0.292 540 I C 0.836 176.967 176.117 0.024 0.000 0.989 540 I CA -0.491 60.819 61.300 0.017 0.000 1.188 540 I CB 1.818 39.831 38.000 0.022 0.000 1.342 540 I HN 0.294 nan 8.210 nan 0.000 0.457 541 S N 5.197 120.906 115.700 0.015 0.000 2.578 541 S HA 0.897 5.368 4.470 0.001 0.000 0.283 541 S C -0.406 174.207 174.600 0.021 0.000 1.195 541 S CA -0.622 57.591 58.200 0.021 0.000 1.050 541 S CB 2.073 65.281 63.200 0.012 0.000 1.012 541 S HN 0.779 nan 8.310 nan 0.000 0.511 542 A N 2.108 124.959 122.820 0.050 0.000 2.574 542 A HA 0.748 5.069 4.320 0.001 0.000 0.297 542 A C -0.917 176.727 177.584 0.099 0.000 1.062 542 A CA -1.033 51.044 52.037 0.066 0.000 0.686 542 A CB 1.220 20.327 19.000 0.179 0.000 1.285 542 A HN 1.020 nan 8.150 nan 0.000 0.403 543 N N -0.066 118.690 118.700 0.093 0.000 2.701 543 N HA 0.799 5.539 4.740 0.001 0.000 0.290 543 N C -1.374 174.244 175.510 0.181 0.000 1.338 543 N CA -0.818 52.298 53.050 0.111 0.000 0.799 543 N CB 1.378 39.902 38.487 0.063 0.000 1.491 543 N HN 0.849 nan 8.380 nan 0.000 0.540 544 L N -0.169 121.147 121.223 0.156 0.000 2.441 544 L HA 0.560 4.900 4.340 0.001 0.000 0.270 544 L C -1.774 175.196 176.870 0.166 0.000 0.973 544 L CA -0.872 54.084 54.840 0.193 0.000 0.842 544 L CB 1.342 43.491 42.059 0.149 0.000 1.239 544 L HN 0.680 nan 8.230 nan 0.000 0.406 545 L N 5.825 127.151 121.223 0.172 0.000 2.261 545 L HA 0.432 4.772 4.340 0.001 0.000 0.289 545 L C -1.537 175.462 176.870 0.215 0.000 1.059 545 L CA 0.116 55.048 54.840 0.154 0.000 0.816 545 L CB 0.560 42.684 42.059 0.108 0.000 1.191 545 L HN 0.667 nan 8.230 nan 0.000 0.431 546 Y N 5.855 126.197 120.300 0.071 0.000 2.331 546 Y HA 0.554 5.104 4.550 0.000 0.000 0.338 546 Y C -1.061 174.886 175.900 0.078 0.000 0.976 546 Y CA -1.075 57.072 58.100 0.079 0.000 1.137 546 Y CB 1.014 39.507 38.460 0.056 0.000 1.172 546 Y HN 0.558 nan 8.280 nan 0.000 0.478 547 L N 7.432 128.463 121.223 -0.321 0.000 2.265 547 L HA 0.410 4.750 4.340 0.001 0.000 0.288 547 L C 0.148 176.690 176.870 -0.546 0.000 1.058 547 L CA -0.543 54.115 54.840 -0.303 0.000 0.809 547 L CB 0.788 42.762 42.059 -0.141 0.000 1.179 547 L HN 0.612 nan 8.230 nan 0.000 0.429 551 S N 3.207 119.000 115.700 0.155 0.000 2.475 551 S HA 0.619 5.090 4.470 0.001 0.000 0.298 551 S C -2.438 172.191 174.600 0.049 0.000 1.119 551 S CA -1.186 57.093 58.200 0.132 0.000 1.085 551 S CB 1.685 64.953 63.200 0.113 0.000 1.028 551 S HN -0.079 nan 8.310 nan 0.000 0.489 552 P HA 0.226 nan 4.420 nan 0.000 0.275 552 P C -0.627 176.761 177.300 0.147 0.000 1.228 552 P CA -0.479 62.687 63.100 0.109 0.000 0.786 552 P CB 0.403 32.143 31.700 0.068 0.000 0.927 553 F N 4.275 124.263 119.950 0.063 0.000 2.471 553 F HA 0.223 4.750 4.527 0.000 0.000 0.353 553 F C -1.337 174.497 175.800 0.056 0.000 1.113 553 F CA -1.981 56.063 58.000 0.074 0.000 1.262 553 F CB 0.295 39.336 39.000 0.068 0.000 1.146 553 F HN 0.220 nan 8.300 nan 0.000 0.578 554 P HA 0.081 nan 4.420 nan 0.000 0.230 554 P C 0.458 177.692 177.300 -0.108 0.000 1.791 554 P CA 0.113 63.014 63.100 -0.333 0.000 1.020 554 P CB -0.044 31.421 31.700 -0.391 0.000 1.977 555 T N 0.239 114.904 114.554 0.185 0.000 2.607 555 T HA -0.219 4.131 4.350 0.001 0.000 0.267 555 T C 1.588 176.401 174.700 0.188 0.000 1.049 555 T CA 1.729 64.023 62.100 0.324 0.000 1.162 555 T CB -0.262 68.761 68.868 0.258 0.000 0.863 555 T HN 0.417 nan 8.240 nan 0.000 0.424 556 E N -0.175 120.105 120.200 0.132 0.000 2.077 556 E HA -0.143 4.207 4.350 0.001 0.000 0.193 556 E C 1.994 178.652 176.600 0.097 0.000 0.989 556 E CA 0.996 57.455 56.400 0.098 0.000 0.800 556 E CB -0.256 29.493 29.700 0.081 0.000 0.746 556 E HN 0.534 nan 8.360 nan 0.000 0.452 557 F N 0.533 120.471 119.950 -0.019 0.000 2.102 557 F HA -0.201 4.326 4.527 0.001 0.000 0.298 557 F C 2.026 177.811 175.800 -0.025 0.000 1.105 557 F CA 1.369 59.347 58.000 -0.036 0.000 1.239 557 F CB -0.171 38.787 39.000 -0.071 0.000 0.991 557 F HN -0.101 nan 8.300 nan 0.000 0.474 558 V N 0.520 120.539 119.914 0.174 0.000 2.358 558 V HA -0.285 3.836 4.120 0.001 0.000 0.246 558 V C 2.428 178.541 176.094 0.032 0.000 1.047 558 V CA 2.175 64.545 62.300 0.117 0.000 1.035 558 V CB -0.723 31.231 31.823 0.219 0.000 0.658 558 V HN 0.271 nan 8.190 nan 0.000 0.452 559 K N 0.436 120.873 120.400 0.062 0.000 2.032 559 K HA -0.289 4.031 4.320 0.001 0.000 0.209 559 K C 2.065 178.642 176.600 -0.038 0.000 1.048 559 K CA 2.252 58.555 56.287 0.027 0.000 0.927 559 K CB -0.296 32.232 32.500 0.047 0.000 0.712 559 K HN 0.533 nan 8.250 nan 0.000 0.441 560 N N -0.111 118.537 118.700 -0.088 0.000 2.018 560 N HA -0.191 4.549 4.740 0.001 0.000 0.196 560 N C 1.592 177.001 175.510 -0.169 0.000 1.043 560 N CA 2.078 55.047 53.050 -0.136 0.000 0.856 560 N CB -0.160 38.208 38.487 -0.199 0.000 1.042 560 N HN -0.008 nan 8.380 nan 0.000 0.423 561 V N 0.666 120.421 119.914 -0.265 0.000 2.287 561 V HA -0.211 3.909 4.120 0.001 0.000 0.248 561 V C 2.251 178.277 176.094 -0.113 0.000 1.053 561 V CA 1.578 63.737 62.300 -0.234 0.000 1.027 561 V CB -0.584 31.057 31.823 -0.304 0.000 0.646 561 V HN 0.395 nan 8.190 nan 0.000 0.447 562 L N 0.481 121.661 121.223 -0.073 0.000 2.270 562 L HA -0.051 4.290 4.340 0.001 0.000 0.210 562 L C 2.652 179.504 176.870 -0.030 0.000 1.104 562 L CA 1.296 56.116 54.840 -0.033 0.000 0.804 562 L CB -0.591 41.466 42.059 -0.004 0.000 0.937 562 L HN 0.549 nan 8.230 nan 0.000 0.450 563 S N -0.547 115.131 115.700 -0.037 0.000 2.423 563 S HA -0.132 4.338 4.470 0.001 0.000 0.231 563 S C 1.821 176.403 174.600 -0.030 0.000 1.014 563 S CA 1.191 59.374 58.200 -0.028 0.000 0.965 563 S CB -0.296 62.886 63.200 -0.029 0.000 0.785 563 S HN 0.484 nan 8.310 nan 0.000 0.495 564 S N 0.699 116.374 115.700 -0.040 0.000 2.539 564 S HA 0.665 5.136 4.470 0.001 0.000 0.221 564 S C 0.575 175.157 174.600 -0.031 0.000 0.987 564 S CA -0.132 58.047 58.200 -0.035 0.000 0.929 564 S CB -0.066 63.108 63.200 -0.043 0.000 0.832 564 S HN 0.737 nan 8.310 nan 0.000 0.492 565 A N 2.396 125.199 122.820 -0.030 0.000 2.425 565 A HA 0.402 4.723 4.320 0.001 0.000 0.249 565 A C 1.111 178.686 177.584 -0.015 0.000 1.084 565 A CA -0.522 51.502 52.037 -0.022 0.000 0.781 565 A CB 0.113 19.101 19.000 -0.020 0.000 1.019 565 A HN 0.282 nan 8.150 nan 0.000 0.490 566 N N -0.143 118.549 118.700 -0.012 0.000 2.084 566 N HA -0.066 4.674 4.740 0.001 0.000 0.190 566 N C -0.036 175.471 175.510 -0.006 0.000 1.030 566 N CA 1.450 54.495 53.050 -0.008 0.000 0.849 566 N CB -0.443 38.040 38.487 -0.006 0.000 1.012 566 N HN 0.633 nan 8.380 nan 0.000 0.423 567 L N -0.141 121.079 121.223 -0.005 0.000 2.614 567 L HA 0.393 4.734 4.340 0.001 0.000 0.264 567 L C -1.652 175.218 176.870 -0.001 0.000 0.940 567 L CA -0.532 54.306 54.840 -0.002 0.000 0.903 567 L CB 1.921 43.980 42.059 -0.001 0.000 1.306 567 L HN -0.291 nan 8.230 nan 0.000 0.410 568 V N 6.083 125.997 119.914 0.000 0.000 2.459 568 V HA 0.593 4.713 4.120 0.001 0.000 0.295 568 V C -0.108 175.989 176.094 0.005 0.000 1.029 568 V CA -0.352 61.950 62.300 0.003 0.000 0.874 568 V CB 1.764 33.588 31.823 0.003 0.000 0.985 568 V HN 0.641 nan 8.190 nan 0.000 0.438 569 I N 3.181 123.756 120.570 0.008 0.000 2.439 569 I HA 0.338 4.508 4.170 0.001 0.000 0.283 569 I C -0.731 175.394 176.117 0.013 0.000 1.023 569 I CA -0.434 60.871 61.300 0.010 0.000 1.100 569 I CB 1.802 39.808 38.000 0.011 0.000 1.238 569 I HN 0.559 nan 8.210 nan 0.000 0.445 570 D N 5.810 126.217 120.400 0.011 0.000 2.351 570 D HA 0.299 4.940 4.640 0.001 0.000 0.251 570 D C -0.782 175.527 176.300 0.016 0.000 1.137 570 D CA 0.100 54.108 54.000 0.012 0.000 0.879 570 D CB 1.497 42.300 40.800 0.005 0.000 1.181 570 D HN 0.124 nan 8.370 nan 0.000 0.448 571 V N 4.615 124.542 119.914 0.022 0.000 2.334 571 V HA 0.167 4.288 4.120 0.001 0.000 0.281 571 V C 0.340 176.455 176.094 0.036 0.000 1.016 571 V CA -0.911 61.406 62.300 0.028 0.000 0.832 571 V CB 1.088 32.930 31.823 0.032 0.000 0.999 571 V HN 0.608 nan 8.190 nan 0.000 0.439 572 E N 3.425 123.646 120.200 0.036 0.000 2.452 572 E HA 0.249 4.599 4.350 0.001 0.000 0.261 572 E C -0.072 176.566 176.600 0.063 0.000 0.987 572 E CA 0.353 56.780 56.400 0.045 0.000 0.926 572 E CB 0.677 30.401 29.700 0.040 0.000 0.934 572 E HN 0.713 nan 8.360 nan 0.000 0.452 573 S N 2.862 118.613 115.700 0.085 0.000 2.794 573 S HA 0.527 4.997 4.470 0.001 0.000 0.299 573 S C -1.490 173.200 174.600 0.150 0.000 1.179 573 S CA -0.640 57.627 58.200 0.112 0.000 0.838 573 S CB 1.256 64.527 63.200 0.118 0.000 1.206 573 S HN 0.789 nan 8.310 nan 0.000 0.523 574 N N -0.219 118.595 118.700 0.190 0.000 3.020 574 N HA 0.405 5.146 4.740 0.001 0.000 0.248 574 N C -2.188 173.532 175.510 0.349 0.000 1.480 574 N CA -0.345 52.848 53.050 0.238 0.000 0.874 574 N CB 1.405 39.994 38.487 0.170 0.000 1.433 574 N HN 0.635 nan 8.380 nan 0.000 0.530 575 Y N -0.518 119.919 120.300 0.229 0.000 2.480 575 Y HA 0.467 5.017 4.550 0.000 0.000 0.329 575 Y C -1.561 174.562 175.900 0.370 0.000 1.127 575 Y CA -0.120 58.130 58.100 0.250 0.000 1.037 575 Y CB 2.151 40.732 38.460 0.202 0.000 1.320 575 Y HN 0.677 nan 8.280 nan 0.000 0.446 576 T N 4.316 118.745 114.554 -0.207 0.000 2.848 576 T HA 0.943 5.293 4.350 0.001 0.000 0.285 576 T C -1.211 173.384 174.700 -0.175 0.000 0.995 576 T CA -0.315 61.781 62.100 -0.008 0.000 0.970 576 T CB 1.271 70.125 68.868 -0.023 0.000 0.976 576 T HN 0.898 nan 8.240 nan 0.000 0.441 577 A N 2.807 125.778 122.820 0.250 0.000 2.599 577 A HA 0.629 4.949 4.320 0.001 0.000 0.294 577 A C -1.600 176.222 177.584 0.396 0.000 1.055 577 A CA -0.990 51.153 52.037 0.176 0.000 0.683 577 A CB 1.243 20.274 19.000 0.050 0.000 1.278 577 A HN 0.675 nan 8.150 nan 0.000 0.412 578 Q N 1.007 120.941 119.800 0.224 0.000 2.296 578 Q HA 0.489 4.829 4.340 0.001 0.000 0.257 578 Q C 1.086 177.200 176.000 0.189 0.000 0.942 578 Q CA 0.108 56.043 55.803 0.220 0.000 0.939 578 Q CB 1.644 30.456 28.738 0.124 0.000 1.198 578 Q HN 1.058 nan 8.270 nan 0.000 0.429 579 A N 2.865 125.831 122.820 0.243 0.000 2.186 579 A HA -0.171 4.150 4.320 0.001 0.000 0.219 579 A C 1.951 179.586 177.584 0.085 0.000 1.159 579 A CA 1.604 53.714 52.037 0.122 0.000 0.680 579 A CB -0.397 18.708 19.000 0.176 0.000 0.787 579 A HN 0.857 nan 8.150 nan 0.000 0.467 580 A N -0.705 122.171 122.820 0.093 0.000 1.933 580 A HA -0.096 4.224 4.320 0.001 0.000 0.218 580 A C 1.535 179.144 177.584 0.042 0.000 1.175 580 A CA 1.103 53.179 52.037 0.065 0.000 0.628 580 A CB -0.326 18.712 19.000 0.062 0.000 0.814 580 A HN 0.670 nan 8.150 nan 0.000 0.444 584 K N 1.757 122.175 120.400 0.031 0.000 2.057 584 K HA -0.180 4.140 4.320 0.001 0.000 0.207 584 K C 2.118 178.702 176.600 -0.027 0.000 1.049 584 K CA 1.959 58.249 56.287 0.005 0.000 0.931 584 K CB 0.075 32.572 32.500 -0.005 0.000 0.714 584 K HN 0.209 nan 8.250 nan 0.000 0.440 585 L N 0.340 121.512 121.223 -0.085 0.000 1.989 585 L HA -0.194 4.147 4.340 0.001 0.000 0.211 585 L C 1.881 178.622 176.870 -0.214 0.000 1.071 585 L CA 1.811 56.522 54.840 -0.215 0.000 0.749 585 L CB -0.623 41.194 42.059 -0.403 0.000 0.890 585 L HN 0.223 nan 8.230 nan 0.000 0.431 586 Y N -0.595 119.687 120.300 -0.030 0.000 2.286 586 Y HA -0.060 4.491 4.550 0.001 0.000 0.293 586 Y C 2.575 178.460 175.900 -0.024 0.000 1.124 586 Y CA 1.518 59.600 58.100 -0.031 0.000 1.178 586 Y CB -0.717 37.718 38.460 -0.041 0.000 1.010 586 Y HN 0.436 nan 8.280 nan 0.000 0.536 587 T N -5.520 109.113 114.554 0.131 0.000 2.971 587 T HA 0.401 4.752 4.350 0.001 0.000 0.252 587 T C 1.812 176.536 174.700 0.039 0.000 1.022 587 T CA 0.485 62.629 62.100 0.074 0.000 0.980 587 T CB 0.230 69.135 68.868 0.060 0.000 1.044 587 T HN 0.383 nan 8.240 nan 0.000 0.501 588 G N 1.671 110.487 108.800 0.026 0.000 2.179 588 G HA2 -0.226 3.734 3.960 0.001 0.000 0.260 588 G HA3 -0.226 3.734 3.960 0.001 0.000 0.260 588 G C 0.026 174.933 174.900 0.011 0.000 0.977 588 G CA 0.177 45.283 45.100 0.010 0.000 0.641 588 G HN 0.663 nan 8.290 nan 0.000 0.533 589 I N 1.453 122.034 120.570 0.019 0.000 2.471 589 I HA 0.303 4.474 4.170 0.001 0.000 0.286 589 I C -0.114 176.013 176.117 0.016 0.000 1.079 589 I CA -0.244 61.066 61.300 0.017 0.000 1.398 589 I CB 1.072 39.084 38.000 0.020 0.000 1.403 589 I HN 0.012 nan 8.210 nan 0.000 0.530 590 D N 7.792 128.199 120.400 0.012 0.000 2.473 590 D HA 0.326 4.967 4.640 0.001 0.000 0.226 590 D C -0.115 176.194 176.300 0.015 0.000 1.089 590 D CA -0.453 53.554 54.000 0.013 0.000 0.883 590 D CB 0.572 41.376 40.800 0.007 0.000 1.029 590 D HN 0.249 nan 8.370 nan 0.000 0.517 591 I N 4.009 124.592 120.570 0.022 0.000 2.671 591 I HA -0.060 4.110 4.170 0.001 0.000 0.285 591 I C 1.733 177.864 176.117 0.022 0.000 1.148 591 I CA 0.356 61.670 61.300 0.023 0.000 1.386 591 I CB 0.622 38.644 38.000 0.037 0.000 1.406 591 I HN 0.245 nan 8.210 nan 0.000 0.540 592 K N 4.029 124.437 120.400 0.015 0.000 2.305 592 K HA 0.076 4.396 4.320 0.001 0.000 0.199 592 K C 0.280 176.891 176.600 0.018 0.000 1.047 592 K CA 0.521 56.816 56.287 0.014 0.000 0.976 592 K CB 0.120 32.625 32.500 0.008 0.000 0.765 592 K HN 0.588 nan 8.250 nan 0.000 0.474 593 N N 2.284 120.995 118.700 0.018 0.000 2.456 593 N HA 0.116 4.856 4.740 0.001 0.000 0.288 593 N C -0.870 174.665 175.510 0.042 0.000 1.059 593 N CA -0.112 52.952 53.050 0.022 0.000 0.946 593 N CB 1.575 40.067 38.487 0.008 0.000 1.150 593 N HN 0.097 nan 8.380 nan 0.000 0.479 594 K N 0.439 120.870 120.400 0.052 0.000 2.532 594 K HA 0.521 4.842 4.320 0.001 0.000 0.265 594 K C -1.385 175.264 176.600 0.081 0.000 0.948 594 K CA -0.701 55.631 56.287 0.074 0.000 0.842 594 K CB 1.545 34.086 32.500 0.068 0.000 1.392 594 K HN 0.339 nan 8.250 nan 0.000 0.436 595 I N 3.741 124.372 120.570 0.102 0.000 2.390 595 I HA 0.258 4.428 4.170 0.001 0.000 0.283 595 I C -0.353 175.815 176.117 0.084 0.000 1.016 595 I CA -0.876 60.480 61.300 0.094 0.000 1.151 595 I CB 1.086 39.157 38.000 0.119 0.000 1.293 595 I HN 0.398 nan 8.210 nan 0.000 0.458 596 L N 4.866 126.129 121.223 0.066 0.000 2.400 596 L HA 0.486 4.826 4.340 0.001 0.000 0.264 596 L C 0.922 177.823 176.870 0.050 0.000 1.061 596 L CA -0.944 53.931 54.840 0.059 0.000 0.799 596 L CB 0.423 42.506 42.059 0.040 0.000 1.240 596 L HN 0.542 nan 8.230 nan 0.000 0.461 597 K N -0.687 119.732 120.400 0.030 0.000 2.436 597 K HA 0.400 4.721 4.320 0.001 0.000 0.275 597 K C -0.462 176.129 176.600 -0.015 0.000 0.999 597 K CA 0.524 56.802 56.287 -0.014 0.000 0.980 597 K CB -0.665 31.772 32.500 -0.105 0.000 0.919 597 K HN 0.567 nan 8.250 nan 0.000 0.484 598 Y N 1.003 121.294 120.300 -0.015 0.000 2.345 598 Y HA 0.525 5.076 4.550 0.001 0.000 0.331 598 Y C 0.727 176.615 175.900 -0.019 0.000 0.959 598 Y CA -1.236 56.859 58.100 -0.008 0.000 1.204 598 Y CB 0.367 38.830 38.460 0.006 0.000 1.135 598 Y HN 0.971 nan 8.280 nan 0.000 0.477 599 N N 2.206 120.895 118.700 -0.019 0.000 2.705 599 N HA -0.139 4.601 4.740 0.001 0.000 0.255 599 N C 1.119 176.610 175.510 -0.032 0.000 1.008 599 N CA 2.322 55.360 53.050 -0.021 0.000 0.742 599 N CB -1.069 37.411 38.487 -0.013 0.000 0.906 599 N HN 2.228 nan 8.380 nan 0.000 0.541 600 G N -1.454 107.317 108.800 -0.049 0.000 2.176 600 G HA2 -0.310 3.651 3.960 0.001 0.000 0.232 600 G HA3 -0.310 3.651 3.960 0.001 0.000 0.232 600 G C -0.004 174.842 174.900 -0.090 0.000 0.986 600 G CA 0.408 45.472 45.100 -0.061 0.000 0.643 600 G HN 0.880 nan 8.290 nan 0.000 0.522 601 R N -0.709 119.732 120.500 -0.098 0.000 2.836 601 R HA 0.738 5.079 4.340 0.001 0.000 0.269 601 R C 0.102 176.312 176.300 -0.149 0.000 1.010 601 R CA -1.118 54.907 56.100 -0.125 0.000 0.930 601 R CB 0.896 31.169 30.300 -0.045 0.000 1.218 601 R HN 0.161 nan 8.270 nan 0.000 0.473 605 E N 0.425 120.606 120.200 -0.032 0.000 2.097 605 E HA -0.119 4.231 4.350 0.001 0.000 0.196 605 E C 1.340 177.926 176.600 -0.024 0.000 1.000 605 E CA 2.093 58.467 56.400 -0.044 0.000 0.804 605 E CB -0.125 29.544 29.700 -0.050 0.000 0.740 605 E HN 0.644 nan 8.360 nan 0.000 0.454 606 D N 0.114 120.507 120.400 -0.012 0.000 2.144 606 D HA -0.140 4.501 4.640 0.001 0.000 0.200 606 D C 1.613 177.917 176.300 0.007 0.000 0.978 606 D CA 0.929 54.928 54.000 -0.001 0.000 0.833 606 D CB -0.170 40.629 40.800 -0.000 0.000 0.961 606 D HN 0.301 nan 8.370 nan 0.000 0.470 607 E N 0.069 120.273 120.200 0.007 0.000 2.106 607 E HA -0.054 4.296 4.350 0.001 0.000 0.192 607 E C 2.305 178.920 176.600 0.024 0.000 0.984 607 E CA 0.326 56.735 56.400 0.015 0.000 0.806 607 E CB 0.063 29.771 29.700 0.015 0.000 0.750 607 E HN 0.286 nan 8.360 nan 0.000 0.458 608 I N 0.708 121.286 120.570 0.013 0.000 2.202 608 I HA -0.247 3.924 4.170 0.001 0.000 0.242 608 I C 2.423 178.575 176.117 0.058 0.000 1.091 608 I CA 0.456 61.769 61.300 0.022 0.000 1.368 608 I CB -0.174 37.798 38.000 -0.045 0.000 1.058 608 I HN 0.154 nan 8.210 nan 0.000 0.410 609 L N 1.311 122.556 121.223 0.038 0.000 2.013 609 L HA -0.270 4.071 4.340 0.001 0.000 0.212 609 L C 2.465 179.375 176.870 0.067 0.000 1.073 609 L CA 1.983 56.861 54.840 0.063 0.000 0.753 609 L CB -0.790 41.289 42.059 0.034 0.000 0.890 609 L HN 0.113 nan 8.230 nan 0.000 0.432 610 K N -1.109 119.319 120.400 0.046 0.000 2.020 610 K HA -0.183 4.137 4.320 0.001 0.000 0.212 610 K C 2.030 178.659 176.600 0.048 0.000 1.050 610 K CA 1.988 58.299 56.287 0.040 0.000 0.929 610 K CB -0.181 32.336 32.500 0.028 0.000 0.714 610 K HN 0.427 nan 8.250 nan 0.000 0.443 611 S N 0.543 116.278 115.700 0.058 0.000 2.368 611 S HA -0.153 4.317 4.470 0.001 0.000 0.225 611 S C 2.049 176.694 174.600 0.076 0.000 1.030 611 S CA 1.131 59.368 58.200 0.063 0.000 0.999 611 S CB -0.333 62.910 63.200 0.072 0.000 0.844 611 S HN 0.514 nan 8.310 nan 0.000 0.459 612 A N 2.069 124.959 122.820 0.117 0.000 1.883 612 A HA -0.175 4.146 4.320 0.001 0.000 0.217 612 A C 2.099 179.716 177.584 0.056 0.000 1.186 612 A CA 1.607 53.722 52.037 0.130 0.000 0.624 612 A CB -0.472 18.699 19.000 0.286 0.000 0.822 612 A HN 0.450 nan 8.150 nan 0.000 0.444 613 K N -0.536 119.898 120.400 0.057 0.000 2.057 613 K HA -0.139 4.182 4.320 0.001 0.000 0.206 613 K C 1.934 178.546 176.600 0.019 0.000 1.050 613 K CA 1.514 57.820 56.287 0.031 0.000 0.935 613 K CB -0.210 32.310 32.500 0.033 0.000 0.715 613 K HN 0.607 nan 8.250 nan 0.000 0.439 614 E N 0.623 120.837 120.200 0.024 0.000 2.209 614 E HA -0.168 4.182 4.350 0.001 0.000 0.196 614 E C 1.876 178.483 176.600 0.012 0.000 0.993 614 E CA 0.891 57.302 56.400 0.018 0.000 0.819 614 E CB -0.036 29.677 29.700 0.022 0.000 0.745 614 E HN 0.306 nan 8.360 nan 0.000 0.477 615 I N 0.059 120.636 120.570 0.011 0.000 2.400 615 I HA -0.173 3.997 4.170 0.001 0.000 0.248 615 I C 2.185 178.293 176.117 -0.016 0.000 1.109 615 I CA 0.114 61.413 61.300 -0.001 0.000 1.425 615 I CB 0.028 38.026 38.000 -0.002 0.000 1.094 615 I HN 0.129 nan 8.210 nan 0.000 0.425 616 L N 2.306 123.517 121.223 -0.021 0.000 2.013 616 L HA -0.269 4.071 4.340 0.001 0.000 0.212 616 L C 2.295 179.156 176.870 -0.015 0.000 1.073 616 L CA 2.266 57.090 54.840 -0.027 0.000 0.753 616 L CB -1.017 41.027 42.059 -0.025 0.000 0.890 616 L HN 0.441 nan 8.230 nan 0.000 0.432 617 N N -0.411 118.285 118.700 -0.006 0.000 2.309 617 N HA -0.184 4.557 4.740 0.001 0.000 0.182 617 N C 1.065 176.573 175.510 -0.003 0.000 1.018 617 N CA 1.002 54.050 53.050 -0.003 0.000 0.876 617 N CB -0.355 38.133 38.487 0.002 0.000 0.972 617 N HN 0.447 nan 8.380 nan 0.000 0.434 618 K N 0.000 120.398 120.400 -0.003 0.000 2.780 618 K HA 0.000 4.320 4.320 0.001 0.000 0.191 618 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 618 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543