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 3n7c_1_A DATA FIRST_RESID 503 DATA SEQUENCE EEVLFCEKAK LLIFDSXXXG YTSRGVGELK LLRKKDDKGK VRVLCRSXGX DATA SEQUENCE GHVLLNTSVV KSFKYQPIDA DNENLIKWPI ITDGKLETFI IKVKQKADGR DATA SEQUENCE RLVGAVADAQ QA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 503 E C 0.000 176.606 176.600 0.010 0.000 1.382 503 E CA 0.000 56.406 56.400 0.009 0.000 0.976 503 E CB 0.000 29.706 29.700 0.010 0.000 0.812 504 E N 1.484 121.692 120.200 0.013 0.000 2.214 504 E HA 0.481 4.826 4.350 -0.009 0.000 0.274 504 E C -0.493 176.120 176.600 0.021 0.000 0.977 504 E CA -0.864 55.545 56.400 0.014 0.000 0.827 504 E CB 1.862 31.571 29.700 0.015 0.000 1.130 504 E HN 0.083 nan 8.360 nan 0.000 0.394 505 V N 4.474 124.399 119.914 0.018 0.000 2.368 505 V HA 0.044 4.158 4.120 -0.009 0.000 0.266 505 V C 1.102 177.219 176.094 0.039 0.000 1.045 505 V CA -0.237 62.078 62.300 0.025 0.000 0.899 505 V CB 0.332 32.157 31.823 0.004 0.000 1.006 505 V HN 0.709 nan 8.190 nan 0.000 0.470 506 L N 4.601 125.869 121.223 0.075 0.000 2.446 506 L HA 0.347 4.682 4.340 -0.009 0.000 0.219 506 L C 0.307 177.289 176.870 0.188 0.000 1.116 506 L CA 0.923 55.827 54.840 0.106 0.000 0.844 506 L CB 0.011 42.133 42.059 0.105 0.000 0.970 506 L HN 0.579 nan 8.230 nan 0.000 0.457 507 F N -0.531 119.418 119.950 -0.001 0.000 2.688 507 F HA 0.507 5.029 4.527 -0.007 0.000 0.308 507 F C -1.674 174.119 175.800 -0.012 0.000 1.117 507 F CA -1.437 56.562 58.000 -0.001 0.000 0.976 507 F CB 1.492 40.496 39.000 0.006 0.000 1.291 507 F HN -0.309 nan 8.300 nan 0.000 0.439 508 C N 5.474 124.250 119.300 -0.874 0.000 2.832 508 C HA 0.776 5.230 4.460 -0.009 0.000 0.383 508 C C -1.869 172.755 174.990 -0.609 0.000 1.046 508 C CA 0.000 58.722 59.018 -0.494 0.000 1.242 508 C CB 0.804 28.405 27.740 -0.232 0.000 1.693 508 C HN 0.897 nan 8.230 nan 0.000 0.497 509 E N 2.330 122.361 120.200 -0.281 0.000 2.407 509 E HA 0.462 4.806 4.350 -0.009 0.000 0.279 509 E C -0.690 175.905 176.600 -0.008 0.000 1.012 509 E CA -0.494 55.826 56.400 -0.132 0.000 0.800 509 E CB 1.746 31.440 29.700 -0.010 0.000 1.276 509 E HN 0.849 nan 8.360 nan 0.000 0.452 510 K N 0.347 120.741 120.400 -0.011 0.000 2.412 510 K HA 0.625 4.940 4.320 -0.009 0.000 0.281 510 K C -0.123 176.495 176.600 0.030 0.000 1.027 510 K CA 0.461 56.750 56.287 0.004 0.000 0.989 510 K CB 0.541 33.039 32.500 -0.004 0.000 0.935 510 K HN 0.576 nan 8.250 nan 0.000 0.475 511 A N 1.672 124.505 122.820 0.022 0.000 2.587 511 A HA 0.744 5.059 4.320 -0.009 0.000 0.293 511 A C -0.809 176.776 177.584 0.001 0.000 1.087 511 A CA -0.735 51.315 52.037 0.022 0.000 0.692 511 A CB 1.379 20.395 19.000 0.028 0.000 1.291 511 A HN 0.754 nan 8.150 nan 0.000 0.407 512 K N 0.818 121.219 120.400 0.001 0.000 2.182 512 K HA 0.619 4.934 4.320 -0.009 0.000 0.262 512 K C -1.576 175.013 176.600 -0.017 0.000 0.957 512 K CA -0.620 55.662 56.287 -0.008 0.000 0.842 512 K CB 1.257 33.757 32.500 0.000 0.000 1.099 512 K HN 0.594 nan 8.250 nan 0.000 0.438 513 L N 6.020 127.223 121.223 -0.033 0.000 2.272 513 L HA 0.440 4.774 4.340 -0.009 0.000 0.289 513 L C -1.692 175.150 176.870 -0.047 0.000 1.032 513 L CA -0.275 54.534 54.840 -0.051 0.000 0.810 513 L CB 0.937 42.941 42.059 -0.092 0.000 1.205 513 L HN 0.616 nan 8.230 nan 0.000 0.422 514 L N 6.343 127.555 121.223 -0.018 0.000 2.346 514 L HA 0.613 4.948 4.340 -0.009 0.000 0.276 514 L C -0.589 176.356 176.870 0.125 0.000 1.006 514 L CA -0.295 54.573 54.840 0.047 0.000 0.817 514 L CB 1.848 43.942 42.059 0.057 0.000 1.272 514 L HN 0.533 nan 8.230 nan 0.000 0.421 515 I N 1.787 122.442 120.570 0.142 0.000 2.608 515 I HA 0.302 4.467 4.170 -0.009 0.000 0.295 515 I C -0.667 175.533 176.117 0.139 0.000 1.049 515 I CA -0.704 60.667 61.300 0.119 0.000 1.063 515 I CB 2.464 40.293 38.000 -0.285 0.000 1.248 515 I HN 0.370 nan 8.210 nan 0.000 0.424 516 F N 4.523 124.356 119.950 -0.195 0.000 2.543 516 F HA 0.144 4.666 4.527 -0.007 0.000 0.375 516 F C -0.015 175.648 175.800 -0.229 0.000 1.075 516 F CA 0.502 58.161 58.000 -0.570 0.000 1.225 516 F CB 0.277 38.902 39.000 -0.625 0.000 1.099 516 F HN 0.383 nan 8.300 nan 0.000 0.561 517 D N 3.564 123.441 120.400 -0.871 0.000 2.646 517 D HA 0.305 4.940 4.640 -0.009 0.000 0.245 517 D C -0.758 175.038 176.300 -0.839 0.000 1.099 517 D CA -0.278 53.361 54.000 -0.603 0.000 0.849 517 D CB 1.726 42.343 40.800 -0.305 0.000 1.448 517 D HN 0.541 nan 8.370 nan 0.000 0.489 523 Y N 1.287 121.578 120.300 -0.015 0.000 2.330 523 Y HA 0.602 5.146 4.550 -0.010 0.000 0.336 523 Y C 0.762 176.642 175.900 -0.034 0.000 1.036 523 Y CA 0.138 58.246 58.100 0.014 0.000 1.125 523 Y CB 2.070 40.588 38.460 0.096 0.000 1.194 523 Y HN 0.640 nan 8.280 nan 0.000 0.469 524 T N -0.744 113.865 114.554 0.091 0.000 2.900 524 T HA 0.436 4.781 4.350 -0.009 0.000 0.295 524 T C -0.308 174.409 174.700 0.028 0.000 1.044 524 T CA -1.112 61.004 62.100 0.028 0.000 0.995 524 T CB 1.618 70.461 68.868 -0.041 0.000 1.072 524 T HN 0.491 nan 8.240 nan 0.000 0.473 525 S N 0.518 116.227 115.700 0.015 0.000 2.564 525 S HA 0.297 4.762 4.470 -0.009 0.000 0.278 525 S C 0.690 175.281 174.600 -0.014 0.000 1.333 525 S CA -0.645 57.557 58.200 0.003 0.000 1.048 525 S CB 0.126 63.328 63.200 0.004 0.000 0.900 525 S HN 0.659 nan 8.310 nan 0.000 0.505 526 R N 2.094 122.578 120.500 -0.027 0.000 2.509 526 R HA 0.347 4.682 4.340 -0.009 0.000 0.297 526 R C 0.711 177.014 176.300 0.005 0.000 0.951 526 R CA 0.485 56.569 56.100 -0.026 0.000 1.103 526 R CB 0.250 30.506 30.300 -0.074 0.000 1.283 526 R HN 0.825 nan 8.270 nan 0.000 0.534 527 G N -0.340 108.461 108.800 0.001 0.000 2.345 527 G HA2 0.126 4.081 3.960 -0.009 0.000 0.310 527 G HA3 0.126 4.081 3.960 -0.009 0.000 0.310 527 G C -1.769 173.131 174.900 0.000 0.000 1.476 527 G CA -0.831 44.280 45.100 0.019 0.000 0.978 527 G HN -0.097 nan 8.290 nan 0.000 0.656 528 V N 0.230 120.148 119.914 0.007 0.000 2.555 528 V HA 0.998 5.113 4.120 -0.009 0.000 0.302 528 V C 0.836 176.930 176.094 -0.001 0.000 1.038 528 V CA 0.501 62.801 62.300 -0.000 0.000 0.887 528 V CB 1.371 33.196 31.823 0.003 0.000 0.991 528 V HN 1.974 nan 8.190 nan 0.000 0.434 529 G N 2.014 110.808 108.800 -0.010 0.000 2.600 529 G HA2 0.661 4.615 3.960 -0.009 0.000 0.293 529 G HA3 0.661 4.615 3.960 -0.009 0.000 0.293 529 G C -1.020 173.872 174.900 -0.014 0.000 1.408 529 G CA 0.091 45.183 45.100 -0.014 0.000 0.782 529 G HN 0.879 nan 8.290 nan 0.000 0.482 530 E N -0.235 119.955 120.200 -0.017 0.000 2.167 530 E HA 0.596 4.941 4.350 -0.009 0.000 0.284 530 E C -0.480 176.113 176.600 -0.012 0.000 1.016 530 E CA -0.710 55.680 56.400 -0.016 0.000 0.817 530 E CB 1.468 31.154 29.700 -0.023 0.000 1.080 530 E HN 0.869 nan 8.360 nan 0.000 0.397 531 L N 2.435 123.668 121.223 0.017 0.000 2.272 531 L HA 0.577 4.912 4.340 -0.009 0.000 0.289 531 L C -0.414 176.517 176.870 0.101 0.000 1.032 531 L CA -0.566 54.294 54.840 0.033 0.000 0.810 531 L CB 0.968 43.064 42.059 0.061 0.000 1.205 531 L HN 0.531 nan 8.230 nan 0.000 0.422 532 K N 5.071 125.506 120.400 0.058 0.000 2.316 532 K HA 0.473 4.788 4.320 -0.009 0.000 0.251 532 K C -1.447 175.204 176.600 0.084 0.000 0.934 532 K CA -0.885 55.459 56.287 0.096 0.000 0.802 532 K CB 2.682 35.201 32.500 0.032 0.000 1.171 532 K HN 0.365 nan 8.250 nan 0.000 0.426 533 L N 4.127 125.442 121.223 0.152 0.000 2.272 533 L HA 0.446 4.781 4.340 -0.009 0.000 0.289 533 L C -1.479 175.435 176.870 0.074 0.000 1.032 533 L CA -0.252 54.645 54.840 0.095 0.000 0.810 533 L CB 0.587 42.720 42.059 0.124 0.000 1.205 533 L HN 0.505 nan 8.230 nan 0.000 0.422 534 L N 5.510 126.759 121.223 0.044 0.000 2.362 534 L HA 0.645 4.980 4.340 -0.009 0.000 0.275 534 L C -0.405 176.483 176.870 0.029 0.000 0.998 534 L CA -0.694 54.166 54.840 0.033 0.000 0.820 534 L CB 1.990 44.062 42.059 0.021 0.000 1.270 534 L HN 0.593 nan 8.230 nan 0.000 0.415 535 R N 2.029 122.545 120.500 0.026 0.000 2.534 535 R HA 0.619 4.954 4.340 -0.009 0.000 0.301 535 R C -0.389 175.921 176.300 0.016 0.000 0.961 535 R CA -0.566 55.547 56.100 0.021 0.000 0.871 535 R CB 1.548 31.862 30.300 0.023 0.000 1.170 535 R HN 0.562 nan 8.270 nan 0.000 0.446 536 K N 2.948 123.357 120.400 0.013 0.000 2.451 536 K HA 0.034 4.349 4.320 -0.009 0.000 0.280 536 K C 0.367 176.973 176.600 0.010 0.000 1.020 536 K CA 0.306 56.599 56.287 0.010 0.000 1.008 536 K CB 0.116 32.621 32.500 0.009 0.000 0.917 536 K HN 0.789 nan 8.250 nan 0.000 0.478 537 K N 0.790 121.195 120.400 0.008 0.000 2.209 537 K HA -0.121 4.193 4.320 -0.009 0.000 0.204 537 K C 0.592 177.196 176.600 0.006 0.000 1.048 537 K CA 1.823 58.115 56.287 0.008 0.000 0.940 537 K CB 0.231 32.735 32.500 0.006 0.000 0.729 537 K HN 0.898 nan 8.250 nan 0.000 0.451 538 D N -0.148 120.255 120.400 0.006 0.000 2.328 538 D HA 0.003 4.638 4.640 -0.009 0.000 0.221 538 D C -0.223 176.080 176.300 0.004 0.000 1.072 538 D CA 0.052 54.055 54.000 0.005 0.000 0.850 538 D CB 0.323 41.125 40.800 0.004 0.000 0.922 538 D HN -0.094 nan 8.370 nan 0.000 0.516 539 D N -0.602 119.801 120.400 0.005 0.000 2.318 539 D HA 0.166 4.800 4.640 -0.009 0.000 0.233 539 D C 0.885 177.189 176.300 0.006 0.000 1.348 539 D CA -0.228 53.774 54.000 0.005 0.000 0.983 539 D CB 0.723 41.525 40.800 0.004 0.000 1.416 539 D HN -0.019 nan 8.370 nan 0.000 0.558 540 K N 1.200 121.603 120.400 0.006 0.000 2.360 540 K HA 0.026 4.340 4.320 -0.009 0.000 0.201 540 K C 1.677 178.281 176.600 0.006 0.000 1.046 540 K CA 1.409 57.700 56.287 0.007 0.000 0.945 540 K CB -0.518 31.986 32.500 0.007 0.000 0.750 540 K HN 0.427 nan 8.250 nan 0.000 0.464 541 G N -0.458 108.344 108.800 0.003 0.000 2.920 541 G HA2 0.312 4.267 3.960 -0.009 0.000 0.208 541 G HA3 0.312 4.267 3.960 -0.009 0.000 0.208 541 G C 0.774 175.675 174.900 0.002 0.000 1.159 541 G CA 0.730 45.830 45.100 0.000 0.000 0.784 541 G HN 0.798 nan 8.290 nan 0.000 0.535 542 K N 0.682 121.085 120.400 0.006 0.000 2.414 542 K HA 0.690 5.004 4.320 -0.009 0.000 0.251 542 K C -1.097 175.511 176.600 0.014 0.000 1.037 542 K CA -0.513 55.779 56.287 0.009 0.000 0.980 542 K CB 1.315 33.820 32.500 0.008 0.000 1.280 542 K HN 0.112 nan 8.250 nan 0.000 0.451 543 V N 3.412 123.337 119.914 0.018 0.000 2.588 543 V HA 0.707 4.822 4.120 -0.009 0.000 0.304 543 V C -0.122 175.994 176.094 0.036 0.000 1.042 543 V CA -0.980 61.335 62.300 0.025 0.000 0.877 543 V CB 1.552 33.388 31.823 0.022 0.000 0.996 543 V HN 0.992 nan 8.190 nan 0.000 0.425 544 R N 2.866 123.389 120.500 0.038 0.000 2.808 544 R HA 0.907 5.242 4.340 -0.009 0.000 0.272 544 R C -2.062 174.256 176.300 0.030 0.000 0.995 544 R CA -0.791 55.337 56.100 0.047 0.000 0.917 544 R CB 2.190 32.510 30.300 0.033 0.000 1.217 544 R HN 0.326 nan 8.270 nan 0.000 0.471 545 V N 2.121 122.039 119.914 0.007 0.000 2.483 545 V HA 0.473 4.588 4.120 -0.009 0.000 0.295 545 V C -0.943 175.091 176.094 -0.099 0.000 1.035 545 V CA -0.860 61.378 62.300 -0.104 0.000 0.896 545 V CB 1.550 33.154 31.823 -0.366 0.000 0.986 545 V HN 0.620 nan 8.190 nan 0.000 0.447 546 L N 5.484 126.656 121.223 -0.086 0.000 2.406 546 L HA 0.698 5.032 4.340 -0.009 0.000 0.272 546 L C -0.926 175.898 176.870 -0.078 0.000 0.980 546 L CA 0.066 54.865 54.840 -0.068 0.000 0.831 546 L CB 1.522 43.560 42.059 -0.034 0.000 1.253 546 L HN 0.788 nan 8.230 nan 0.000 0.406 547 C N 6.040 125.284 119.300 -0.093 0.000 2.364 547 C HA 0.707 5.161 4.460 -0.009 0.000 0.324 547 C C -0.567 174.371 174.990 -0.087 0.000 1.234 547 C CA -0.547 58.417 59.018 -0.089 0.000 1.417 547 C CB 0.692 28.362 27.740 -0.117 0.000 2.101 547 C HN 0.957 nan 8.230 nan 0.000 0.466 548 R N 4.127 124.591 120.500 -0.060 0.000 2.483 548 R HA 0.489 4.824 4.340 -0.009 0.000 0.303 548 R C 0.308 176.595 176.300 -0.022 0.000 0.987 548 R CA 0.028 56.099 56.100 -0.047 0.000 0.881 548 R CB 1.784 32.067 30.300 -0.028 0.000 1.177 548 R HN 0.948 nan 8.270 nan 0.000 0.451 554 H N 1.286 120.352 119.070 -0.007 0.000 2.975 554 H HA 0.376 4.927 4.556 -0.008 0.000 0.303 554 H C 0.299 175.622 175.328 -0.007 0.000 1.023 554 H CA 0.094 56.138 56.048 -0.006 0.000 1.473 554 H CB 0.970 30.727 29.762 -0.009 0.000 1.498 554 H HN -0.009 nan 8.280 nan 0.000 0.549 555 V N 8.876 128.687 119.914 -0.172 0.000 2.403 555 V HA -0.057 4.057 4.120 -0.009 0.000 0.265 555 V C 1.561 177.387 176.094 -0.447 0.000 1.034 555 V CA 0.251 62.418 62.300 -0.221 0.000 1.036 555 V CB -0.197 31.567 31.823 -0.097 0.000 1.032 555 V HN 0.810 nan 8.190 nan 0.000 0.478 556 L N 4.728 125.730 121.223 -0.369 0.000 2.209 556 L HA 0.198 4.533 4.340 -0.009 0.000 0.207 556 L C 0.416 177.196 176.870 -0.149 0.000 1.094 556 L CA 0.967 55.624 54.840 -0.306 0.000 0.790 556 L CB 0.049 41.987 42.059 -0.202 0.000 0.932 556 L HN 0.467 nan 8.230 nan 0.000 0.447 557 L N -0.175 120.983 121.223 -0.109 0.000 2.493 557 L HA 0.456 4.791 4.340 -0.009 0.000 0.265 557 L C -1.336 175.505 176.870 -0.048 0.000 0.954 557 L CA -0.266 54.549 54.840 -0.042 0.000 0.844 557 L CB 1.859 43.875 42.059 -0.071 0.000 1.302 557 L HN -0.116 nan 8.230 nan 0.000 0.405 558 N N 2.392 121.091 118.700 -0.001 0.000 2.653 558 N HA 0.545 5.280 4.740 -0.009 0.000 0.261 558 N C -1.737 173.797 175.510 0.039 0.000 1.216 558 N CA -0.014 53.037 53.050 0.002 0.000 0.784 558 N CB 1.303 39.791 38.487 0.002 0.000 1.327 558 N HN 0.660 nan 8.380 nan 0.000 0.539 559 T N 0.444 115.028 114.554 0.050 0.000 2.868 559 T HA 0.523 4.867 4.350 -0.009 0.000 0.306 559 T C -0.941 173.837 174.700 0.131 0.000 1.224 559 T CA -0.310 61.854 62.100 0.107 0.000 1.012 559 T CB 0.904 69.873 68.868 0.169 0.000 1.221 559 T HN 0.207 nan 8.240 nan 0.000 0.499 560 S N 1.553 117.327 115.700 0.123 0.000 2.565 560 S HA 0.398 4.863 4.470 -0.009 0.000 0.276 560 S C 0.038 174.730 174.600 0.153 0.000 1.326 560 S CA -0.595 57.665 58.200 0.101 0.000 1.045 560 S CB 0.924 64.155 63.200 0.051 0.000 0.918 560 S HN 0.577 nan 8.310 nan 0.000 0.505 561 V N 4.265 124.246 119.914 0.112 0.000 2.479 561 V HA 0.123 4.238 4.120 -0.009 0.000 0.281 561 V C 0.155 176.285 176.094 0.059 0.000 1.031 561 V CA -0.236 62.108 62.300 0.072 0.000 1.038 561 V CB 0.682 32.496 31.823 -0.015 0.000 0.981 561 V HN 0.627 nan 8.190 nan 0.000 0.478 562 V N 5.345 125.309 119.914 0.084 0.000 2.481 562 V HA 0.385 4.500 4.120 -0.009 0.000 0.286 562 V C 1.300 177.325 176.094 -0.116 0.000 1.042 562 V CA 0.127 62.326 62.300 -0.168 0.000 0.928 562 V CB 1.148 32.565 31.823 -0.677 0.000 0.986 562 V HN 1.013 nan 8.190 nan 0.000 0.462 563 K N 2.110 122.434 120.400 -0.126 0.000 2.211 563 K HA -0.094 4.221 4.320 -0.009 0.000 0.203 563 K C 1.873 178.425 176.600 -0.080 0.000 1.050 563 K CA 1.936 58.183 56.287 -0.067 0.000 0.945 563 K CB -0.507 31.958 32.500 -0.059 0.000 0.732 563 K HN 0.625 nan 8.250 nan 0.000 0.451 564 S N -0.215 115.384 115.700 -0.168 0.000 2.562 564 S HA 0.298 4.763 4.470 -0.009 0.000 0.221 564 S C -0.243 174.391 174.600 0.057 0.000 0.975 564 S CA -0.243 57.898 58.200 -0.098 0.000 0.918 564 S CB -0.196 62.917 63.200 -0.145 0.000 0.772 564 S HN 0.438 nan 8.310 nan 0.000 0.531 565 F N 2.296 122.106 119.950 -0.233 0.000 2.425 565 F HA 0.507 5.026 4.527 -0.014 0.000 0.331 565 F C 0.563 176.036 175.800 -0.545 0.000 1.085 565 F CA -2.038 55.684 58.000 -0.463 0.000 1.028 565 F CB 0.731 39.275 39.000 -0.761 0.000 1.177 565 F HN -0.268 nan 8.300 nan 0.000 0.487 566 K N 2.305 122.488 120.400 -0.362 0.000 2.159 566 K HA 0.409 4.724 4.320 -0.009 0.000 0.266 566 K C -1.680 174.616 176.600 -0.506 0.000 0.975 566 K CA -0.573 55.521 56.287 -0.321 0.000 0.865 566 K CB 1.372 33.760 32.500 -0.187 0.000 1.087 566 K HN 0.454 nan 8.250 nan 0.000 0.446 567 Y N 2.838 123.006 120.300 -0.219 0.000 2.376 567 Y HA 0.171 4.717 4.550 -0.007 0.000 0.326 567 Y C 0.087 175.895 175.900 -0.153 0.000 0.970 567 Y CA -0.572 57.345 58.100 -0.305 0.000 1.248 567 Y CB 1.416 39.559 38.460 -0.528 0.000 1.117 567 Y HN 0.489 nan 8.280 nan 0.000 0.476 568 Q N 3.500 123.300 119.800 0.001 0.000 2.534 568 Q HA 0.634 4.968 4.340 -0.009 0.000 0.290 568 Q C -3.385 172.622 176.000 0.011 0.000 0.991 568 Q CA -2.492 53.311 55.803 0.001 0.000 0.783 568 Q CB 3.226 31.943 28.738 -0.034 0.000 1.470 568 Q HN 0.181 nan 8.270 nan 0.000 0.406 569 P HA 0.184 nan 4.420 nan 0.000 0.274 569 P C 0.803 178.101 177.300 -0.004 0.000 1.237 569 P CA -0.248 62.860 63.100 0.012 0.000 0.793 569 P CB 0.889 32.597 31.700 0.013 0.000 0.977 570 I N 0.228 120.794 120.570 -0.007 0.000 2.113 570 I HA -0.282 3.882 4.170 -0.009 0.000 0.242 570 I C 0.777 176.886 176.117 -0.013 0.000 1.064 570 I CA 2.280 63.570 61.300 -0.017 0.000 1.320 570 I CB -0.395 37.593 38.000 -0.021 0.000 1.028 570 I HN 0.583 nan 8.210 nan 0.000 0.406 571 D N -2.957 117.439 120.400 -0.006 0.000 2.779 571 D HA 0.367 5.002 4.640 -0.009 0.000 0.331 571 D C 0.371 176.671 176.300 0.000 0.000 1.331 571 D CA -0.063 53.934 54.000 -0.005 0.000 0.866 571 D CB 0.722 41.519 40.800 -0.004 0.000 1.409 571 D HN -0.102 nan 8.370 nan 0.000 0.486 572 A N -0.429 122.392 122.820 0.001 0.000 2.032 572 A HA -0.182 4.133 4.320 -0.009 0.000 0.221 572 A C 1.329 178.917 177.584 0.006 0.000 1.165 572 A CA 1.856 53.895 52.037 0.004 0.000 0.645 572 A CB -0.797 18.204 19.000 0.003 0.000 0.807 572 A HN 0.577 nan 8.150 nan 0.000 0.453 573 D N -0.417 119.986 120.400 0.006 0.000 2.347 573 D HA -0.007 4.628 4.640 -0.009 0.000 0.213 573 D C -0.106 176.199 176.300 0.009 0.000 0.985 573 D CA 0.434 54.438 54.000 0.007 0.000 0.879 573 D CB -0.035 40.769 40.800 0.007 0.000 0.919 573 D HN 0.392 nan 8.370 nan 0.000 0.526 574 N N 0.527 119.232 118.700 0.008 0.000 2.723 574 N HA 0.061 4.796 4.740 -0.009 0.000 0.290 574 N C 0.658 176.175 175.510 0.012 0.000 1.882 574 N CA 0.103 53.158 53.050 0.008 0.000 0.851 574 N CB 1.123 39.612 38.487 0.003 0.000 1.234 574 N HN 0.185 nan 8.380 nan 0.000 0.491 575 E N 0.876 121.085 120.200 0.016 0.000 2.478 575 E HA -0.131 4.213 4.350 -0.009 0.000 0.198 575 E C 1.160 177.777 176.600 0.028 0.000 1.046 575 E CA 0.767 57.179 56.400 0.021 0.000 0.870 575 E CB -0.554 29.159 29.700 0.022 0.000 0.818 575 E HN 0.487 nan 8.360 nan 0.000 0.527 576 N N -0.136 118.580 118.700 0.027 0.000 2.270 576 N HA 0.139 4.873 4.740 -0.009 0.000 0.198 576 N C -0.154 175.374 175.510 0.030 0.000 1.117 576 N CA -0.070 53.001 53.050 0.034 0.000 0.845 576 N CB 0.244 38.750 38.487 0.033 0.000 0.980 576 N HN 0.342 nan 8.380 nan 0.000 0.486 577 L N 1.726 122.962 121.223 0.022 0.000 2.345 577 L HA 0.449 4.783 4.340 -0.009 0.000 0.274 577 L C -0.773 176.114 176.870 0.028 0.000 0.999 577 L CA -0.658 54.190 54.840 0.014 0.000 0.849 577 L CB 1.656 43.707 42.059 -0.013 0.000 1.220 577 L HN -0.109 nan 8.230 nan 0.000 0.422 578 I N 2.656 123.265 120.570 0.066 0.000 2.359 578 I HA 0.283 4.447 4.170 -0.009 0.000 0.294 578 I C 0.330 176.537 176.117 0.150 0.000 0.987 578 I CA -0.765 60.604 61.300 0.115 0.000 1.225 578 I CB 1.491 39.599 38.000 0.180 0.000 1.366 578 I HN 0.499 nan 8.210 nan 0.000 0.466 579 K N 5.843 126.305 120.400 0.103 0.000 2.349 579 K HA 0.101 4.416 4.320 -0.009 0.000 0.288 579 K C -0.499 176.203 176.600 0.170 0.000 1.058 579 K CA 0.013 56.353 56.287 0.089 0.000 0.953 579 K CB 0.970 33.457 32.500 -0.020 0.000 0.997 579 K HN 0.519 nan 8.250 nan 0.000 0.477 580 W N 7.528 128.888 121.300 0.101 0.000 2.351 580 W HA 0.225 4.883 4.660 -0.003 0.000 0.320 580 W C -2.572 173.965 176.519 0.031 0.000 0.947 580 W CA -2.589 54.871 57.345 0.191 0.000 1.565 580 W CB 1.024 30.611 29.460 0.212 0.000 1.409 580 W HN 0.411 nan 8.180 nan 0.000 0.399 581 P HA 0.187 nan 4.420 nan 0.000 0.271 581 P C -0.596 176.581 177.300 -0.204 0.000 1.216 581 P CA 0.355 63.202 63.100 -0.422 0.000 0.771 581 P CB 1.714 32.839 31.700 -0.958 0.000 0.864 582 I N 2.619 123.082 120.570 -0.178 0.000 2.802 582 I HA 0.405 4.570 4.170 -0.009 0.000 0.298 582 I C -1.021 175.088 176.117 -0.014 0.000 1.176 582 I CA -1.502 59.788 61.300 -0.016 0.000 1.025 582 I CB 1.970 39.837 38.000 -0.221 0.000 1.243 582 I HN 0.128 nan 8.210 nan 0.000 0.424 583 I N 5.361 125.997 120.570 0.109 0.000 2.331 583 I HA 0.318 4.483 4.170 -0.009 0.000 0.292 583 I C -0.582 175.560 176.117 0.043 0.000 0.998 583 I CA -0.112 61.237 61.300 0.081 0.000 1.267 583 I CB 1.609 39.682 38.000 0.122 0.000 1.386 583 I HN 0.476 nan 8.210 nan 0.000 0.476 584 T N 2.027 116.602 114.554 0.036 0.000 2.841 584 T HA 0.401 4.746 4.350 -0.009 0.000 0.285 584 T C 0.227 174.958 174.700 0.052 0.000 0.991 584 T CA -0.048 62.085 62.100 0.056 0.000 0.966 584 T CB 1.384 70.304 68.868 0.086 0.000 0.962 584 T HN 0.814 nan 8.240 nan 0.000 0.438 585 D N 1.117 121.547 120.400 0.049 0.000 2.708 585 D HA -0.047 4.587 4.640 -0.009 0.000 0.236 585 D C 1.570 177.890 176.300 0.034 0.000 1.146 585 D CA 1.353 55.378 54.000 0.040 0.000 0.662 585 D CB -2.107 38.719 40.800 0.043 0.000 1.059 585 D HN 2.047 nan 8.370 nan 0.000 0.428 586 G N -2.663 106.158 108.800 0.035 0.000 2.205 586 G HA2 0.198 4.152 3.960 -0.009 0.000 0.269 586 G HA3 0.198 4.152 3.960 -0.009 0.000 0.269 586 G C 0.801 175.718 174.900 0.028 0.000 0.977 586 G CA 2.137 47.256 45.100 0.031 0.000 0.652 586 G HN 2.229 nan 8.290 nan 0.000 0.539 587 K N -0.310 120.105 120.400 0.026 0.000 2.143 587 K HA 0.829 5.144 4.320 -0.009 0.000 0.272 587 K C 0.057 176.660 176.600 0.005 0.000 1.001 587 K CA -0.383 55.912 56.287 0.014 0.000 0.915 587 K CB 1.300 33.811 32.500 0.017 0.000 1.047 587 K HN 0.988 nan 8.250 nan 0.000 0.458 588 L N 2.937 124.146 121.223 -0.023 0.000 2.313 588 L HA 0.270 4.605 4.340 -0.009 0.000 0.282 588 L C 0.418 177.242 176.870 -0.076 0.000 1.092 588 L CA 0.159 54.955 54.840 -0.074 0.000 0.831 588 L CB 0.384 42.363 42.059 -0.133 0.000 1.159 588 L HN 0.898 nan 8.230 nan 0.000 0.442 589 E N 2.089 122.236 120.200 -0.087 0.000 2.320 589 E HA 0.590 4.935 4.350 -0.009 0.000 0.264 589 E C -1.195 175.355 176.600 -0.084 0.000 0.923 589 E CA -0.971 55.407 56.400 -0.038 0.000 0.796 589 E CB 1.360 31.116 29.700 0.094 0.000 1.262 589 E HN 0.419 nan 8.360 nan 0.000 0.428 590 T N 2.048 116.649 114.554 0.077 0.000 2.772 590 T HA 0.370 4.714 4.350 -0.009 0.000 0.288 590 T C -0.800 174.203 174.700 0.505 0.000 0.994 590 T CA -0.611 61.579 62.100 0.149 0.000 0.951 590 T CB -0.042 68.889 68.868 0.104 0.000 0.933 590 T HN 0.234 nan 8.240 nan 0.000 0.447 591 F N 2.530 122.629 119.950 0.250 0.000 2.378 591 F HA 0.509 5.032 4.527 -0.006 0.000 0.319 591 F C 0.611 176.504 175.800 0.155 0.000 1.155 591 F CA -2.016 56.135 58.000 0.252 0.000 1.157 591 F CB 0.412 39.552 39.000 0.233 0.000 1.252 591 F HN 0.271 nan 8.300 nan 0.000 0.550 592 I N 3.653 124.350 120.570 0.211 0.000 2.406 592 I HA 0.309 4.474 4.170 -0.009 0.000 0.290 592 I C -0.194 175.964 176.117 0.068 0.000 0.999 592 I CA -0.543 60.781 61.300 0.039 0.000 1.124 592 I CB 1.447 39.311 38.000 -0.226 0.000 1.289 592 I HN 0.338 nan 8.210 nan 0.000 0.441 593 I N 5.655 126.283 120.570 0.095 0.000 2.307 593 I HA 0.246 4.411 4.170 -0.009 0.000 0.289 593 I C 0.691 176.827 176.117 0.031 0.000 1.021 593 I CA -0.650 60.678 61.300 0.047 0.000 1.224 593 I CB 0.978 38.995 38.000 0.029 0.000 1.376 593 I HN 0.641 nan 8.210 nan 0.000 0.470 594 K N 6.845 127.253 120.400 0.013 0.000 2.253 594 K HA 0.626 4.940 4.320 -0.009 0.000 0.277 594 K C -0.406 176.211 176.600 0.028 0.000 1.053 594 K CA -0.564 55.733 56.287 0.016 0.000 0.892 594 K CB 1.150 33.653 32.500 0.006 0.000 1.102 594 K HN 0.555 nan 8.250 nan 0.000 0.469 595 V N -1.393 118.547 119.914 0.043 0.000 3.096 595 V HA 0.843 4.957 4.120 -0.009 0.000 0.319 595 V C 1.622 177.741 176.094 0.041 0.000 1.082 595 V CA 0.012 62.346 62.300 0.056 0.000 1.022 595 V CB 1.037 32.919 31.823 0.099 0.000 1.103 595 V HN 0.911 nan 8.190 nan 0.000 0.455 596 K N 0.601 121.024 120.400 0.038 0.000 1.985 596 K HA 0.016 4.331 4.320 -0.009 0.000 0.210 596 K C 1.229 177.847 176.600 0.030 0.000 1.047 596 K CA 1.829 58.132 56.287 0.028 0.000 0.932 596 K CB -0.859 31.654 32.500 0.021 0.000 0.716 596 K HN 0.900 nan 8.250 nan 0.000 0.439 597 Q N -1.892 117.930 119.800 0.038 0.000 2.215 597 Q HA 0.482 4.816 4.340 -0.009 0.000 0.256 597 Q C 1.491 177.518 176.000 0.045 0.000 0.972 597 Q CA 0.111 55.936 55.803 0.036 0.000 0.889 597 Q CB 1.779 30.538 28.738 0.033 0.000 1.281 597 Q HN 0.357 nan 8.270 nan 0.000 0.456 598 K N 0.342 120.764 120.400 0.038 0.000 2.296 598 K HA 0.091 4.406 4.320 -0.009 0.000 0.200 598 K C 1.648 178.276 176.600 0.046 0.000 1.048 598 K CA 1.400 57.709 56.287 0.038 0.000 0.966 598 K CB -0.503 32.014 32.500 0.028 0.000 0.754 598 K HN 0.667 nan 8.250 nan 0.000 0.466 599 A N 1.721 124.571 122.820 0.049 0.000 2.016 599 A HA -0.050 4.265 4.320 -0.009 0.000 0.217 599 A C 1.848 179.485 177.584 0.087 0.000 1.162 599 A CA 1.332 53.402 52.037 0.056 0.000 0.662 599 A CB -0.112 18.915 19.000 0.046 0.000 0.812 599 A HN 0.507 nan 8.150 nan 0.000 0.450 600 D N 0.270 120.732 120.400 0.103 0.000 2.149 600 D HA -0.113 4.521 4.640 -0.009 0.000 0.198 600 D C 2.011 178.423 176.300 0.186 0.000 0.990 600 D CA 1.567 55.673 54.000 0.176 0.000 0.839 600 D CB -0.625 40.270 40.800 0.158 0.000 0.948 600 D HN 0.439 nan 8.370 nan 0.000 0.460 601 G N 0.462 109.325 108.800 0.105 0.000 2.402 601 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.216 601 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.216 601 G C 1.927 176.853 174.900 0.043 0.000 1.162 601 G CA 1.441 46.577 45.100 0.060 0.000 0.777 601 G HN 0.441 nan 8.290 nan 0.000 0.539 602 R N 0.509 121.042 120.500 0.055 0.000 2.096 602 R HA 0.069 4.404 4.340 -0.009 0.000 0.235 602 R C 2.399 178.731 176.300 0.053 0.000 1.127 602 R CA 1.951 58.078 56.100 0.046 0.000 0.968 602 R CB -0.926 29.401 30.300 0.045 0.000 0.861 602 R HN 0.493 nan 8.270 nan 0.000 0.440 603 R N -0.492 120.066 120.500 0.096 0.000 2.073 603 R HA 0.008 4.342 4.340 -0.009 0.000 0.229 603 R C 2.347 178.687 176.300 0.066 0.000 1.120 603 R CA 1.362 57.545 56.100 0.139 0.000 0.967 603 R CB -0.398 30.055 30.300 0.254 0.000 0.862 603 R HN 0.379 nan 8.270 nan 0.000 0.436 604 L N 0.518 121.681 121.223 -0.101 0.000 2.012 604 L HA -0.151 4.184 4.340 -0.009 0.000 0.210 604 L C 1.968 178.713 176.870 -0.209 0.000 1.073 604 L CA 1.651 56.167 54.840 -0.541 0.000 0.748 604 L CB -0.525 41.132 42.059 -0.669 0.000 0.891 604 L HN 0.010 nan 8.230 nan 0.000 0.431 605 V N 0.100 119.970 119.914 -0.073 0.000 2.295 605 V HA -0.220 3.895 4.120 -0.009 0.000 0.246 605 V C 2.616 178.707 176.094 -0.004 0.000 1.049 605 V CA 1.852 64.145 62.300 -0.012 0.000 1.024 605 V CB -1.591 30.240 31.823 0.013 0.000 0.648 605 V HN 0.637 nan 8.190 nan 0.000 0.447 606 G N -0.622 108.183 108.800 0.007 0.000 2.422 606 G HA2 -0.182 3.772 3.960 -0.009 0.000 0.218 606 G HA3 -0.182 3.772 3.960 -0.009 0.000 0.218 606 G C 1.743 176.658 174.900 0.024 0.000 1.146 606 G CA 0.996 46.110 45.100 0.023 0.000 0.769 606 G HN 0.611 nan 8.290 nan 0.000 0.547 607 A N 0.039 122.873 122.820 0.022 0.000 1.930 607 A HA 0.140 4.454 4.320 -0.009 0.000 0.217 607 A C 2.575 180.165 177.584 0.011 0.000 1.175 607 A CA 1.709 53.770 52.037 0.039 0.000 0.627 607 A CB -0.439 18.617 19.000 0.092 0.000 0.815 607 A HN 0.244 nan 8.150 nan 0.000 0.443 608 V N -0.260 119.640 119.914 -0.024 0.000 2.323 608 V HA -0.175 3.939 4.120 -0.009 0.000 0.244 608 V C 3.041 179.134 176.094 -0.002 0.000 1.041 608 V CA 1.744 64.024 62.300 -0.033 0.000 1.025 608 V CB -1.201 30.561 31.823 -0.101 0.000 0.656 608 V HN 0.588 nan 8.190 nan 0.000 0.451 609 A N 0.421 123.249 122.820 0.014 0.000 1.902 609 A HA -0.271 4.044 4.320 -0.009 0.000 0.217 609 A C 2.112 179.708 177.584 0.020 0.000 1.181 609 A CA 2.465 54.516 52.037 0.024 0.000 0.623 609 A CB -1.274 17.739 19.000 0.021 0.000 0.818 609 A HN 0.604 nan 8.150 nan 0.000 0.443 610 D N -0.383 120.029 120.400 0.020 0.000 2.117 610 D HA 0.092 4.727 4.640 -0.009 0.000 0.197 610 D C 2.214 178.526 176.300 0.020 0.000 0.987 610 D CA 2.285 56.297 54.000 0.021 0.000 0.829 610 D CB -0.743 40.073 40.800 0.027 0.000 0.961 610 D HN 0.749 nan 8.370 nan 0.000 0.460 611 A N -0.107 122.725 122.820 0.020 0.000 1.933 611 A HA -0.168 4.147 4.320 -0.009 0.000 0.218 611 A C 2.233 179.825 177.584 0.014 0.000 1.175 611 A CA 1.984 54.032 52.037 0.018 0.000 0.628 611 A CB -0.454 18.557 19.000 0.018 0.000 0.814 611 A HN 0.577 nan 8.150 nan 0.000 0.444 612 Q N -1.541 118.268 119.800 0.016 0.000 2.079 612 Q HA -0.159 4.176 4.340 -0.009 0.000 0.200 612 Q C 2.703 178.710 176.000 0.011 0.000 0.974 612 Q CA 1.817 57.630 55.803 0.017 0.000 0.840 612 Q CB -0.380 28.378 28.738 0.033 0.000 0.898 612 Q HN 0.847 nan 8.270 nan 0.000 0.430 613 Q N 0.948 120.754 119.800 0.011 0.000 2.124 613 Q HA 0.071 4.406 4.340 -0.009 0.000 0.202 613 Q C 1.352 177.356 176.000 0.006 0.000 0.977 613 Q CA 1.160 56.968 55.803 0.007 0.000 0.850 613 Q CB -0.812 27.931 28.738 0.008 0.000 0.901 613 Q HN 0.498 nan 8.270 nan 0.000 0.429 614 A N 0.000 122.825 122.820 0.009 0.000 2.254 614 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 614 A CA 0.000 52.042 52.037 0.008 0.000 0.836 614 A CB 0.000 19.007 19.000 0.011 0.000 0.831 614 A HN 0.000 nan 8.150 nan 0.000 0.486