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 3pp2_1_A DATA FIRST_RESID 498 DATA SEQUENCE DKAGVLHRTK TADKGKRLRK KHWSASWTVL EGGVLTFFKD SKTSXXXGLR DATA SEQUENCE QPSKFSTPEY TVELRGATLS WAPKDKSSRK NVLELRSRDG SEYLIQHDSE DATA SEQUENCE AIISTWHKAI AQGIQ 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 498 D HA 0.000 nan 4.640 nan 0.000 0.175 498 D C 0.000 176.181 176.300 -0.198 0.000 2.045 498 D CA 0.000 53.928 54.000 -0.120 0.000 0.868 498 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 499 K N -0.173 120.080 120.400 -0.245 0.000 2.568 499 K HA 0.745 5.065 4.320 0.000 0.000 0.273 499 K C -2.117 174.324 176.600 -0.265 0.000 0.951 499 K CA -0.569 55.471 56.287 -0.413 0.000 0.854 499 K CB 2.350 34.293 32.500 -0.928 0.000 1.424 499 K HN 0.774 nan 8.250 nan 0.000 0.427 500 A N 1.157 123.853 122.820 -0.208 0.000 2.547 500 A HA 0.890 5.210 4.320 0.000 0.000 0.297 500 A C -1.008 176.420 177.584 -0.259 0.000 1.056 500 A CA -0.123 51.763 52.037 -0.252 0.000 0.688 500 A CB 1.940 20.812 19.000 -0.212 0.000 1.282 500 A HN 0.878 nan 8.150 nan 0.000 0.400 501 G N -0.688 107.769 108.800 -0.572 0.000 2.368 501 G HA2 0.570 4.530 3.960 0.000 0.000 0.293 501 G HA3 0.570 4.530 3.960 0.000 0.000 0.293 501 G C -1.618 173.203 174.900 -0.132 0.000 1.467 501 G CA -0.301 44.715 45.100 -0.141 0.000 0.804 501 G HN 1.248 nan 8.290 nan 0.000 0.535 502 V N 0.839 120.863 119.914 0.184 0.000 2.461 502 V HA 0.605 4.725 4.120 0.000 0.000 0.275 502 V C 0.260 176.386 176.094 0.053 0.000 1.047 502 V CA -0.074 62.311 62.300 0.143 0.000 0.955 502 V CB 0.654 32.592 31.823 0.191 0.000 0.988 502 V HN 0.568 nan 8.190 nan 0.000 0.471 503 L N 4.208 125.405 121.223 -0.044 0.000 2.350 503 L HA 0.602 4.942 4.340 0.000 0.000 0.260 503 L C -0.361 176.474 176.870 -0.059 0.000 1.015 503 L CA -0.870 53.956 54.840 -0.023 0.000 0.821 503 L CB 2.346 44.284 42.059 -0.202 0.000 1.370 503 L HN 0.570 nan 8.230 nan 0.000 0.416 504 H N 2.931 122.033 119.070 0.054 0.000 2.548 504 H HA 0.503 5.059 4.556 0.000 0.000 0.331 504 H C -0.682 174.780 175.328 0.223 0.000 1.093 504 H CA -0.506 55.606 56.048 0.108 0.000 1.367 504 H CB 1.411 31.156 29.762 -0.027 0.000 1.455 504 H HN 0.380 nan 8.280 nan 0.000 0.519 505 R N 1.393 122.094 120.500 0.335 0.000 2.680 505 R HA 0.421 4.761 4.340 0.000 0.000 0.269 505 R C -1.613 174.594 176.300 -0.155 0.000 1.026 505 R CA -0.770 55.327 56.100 -0.005 0.000 0.889 505 R CB 1.571 31.458 30.300 -0.688 0.000 1.241 505 R HN 0.636 nan 8.270 nan 0.000 0.463 506 T N 0.015 114.229 114.554 -0.566 0.000 2.916 506 T HA 0.394 4.744 4.350 0.000 0.000 0.305 506 T C -1.247 173.142 174.700 -0.519 0.000 1.119 506 T CA -0.726 61.020 62.100 -0.589 0.000 1.008 506 T CB 1.572 69.799 68.868 -1.068 0.000 1.129 506 T HN 0.623 nan 8.240 nan 0.000 0.480 507 K N 1.656 121.756 120.400 -0.501 0.000 2.270 507 K HA 0.408 4.728 4.320 0.000 0.000 0.276 507 K C 1.000 177.302 176.600 -0.496 0.000 1.023 507 K CA 0.190 56.062 56.287 -0.692 0.000 0.955 507 K CB 0.584 32.622 32.500 -0.770 0.000 0.975 507 K HN 0.787 nan 8.250 nan 0.000 0.471 508 T N -0.540 113.705 114.554 -0.514 0.000 2.958 508 T HA 0.371 4.721 4.350 0.000 0.000 0.256 508 T C -0.024 174.510 174.700 -0.276 0.000 0.983 508 T CA -0.198 61.700 62.100 -0.337 0.000 0.924 508 T CB 0.658 69.351 68.868 -0.291 0.000 1.136 508 T HN 0.459 nan 8.240 nan 0.000 0.506 509 A N 1.059 123.672 122.820 -0.345 0.000 2.520 509 A HA 0.652 4.972 4.320 0.000 0.000 0.298 509 A C -2.066 175.357 177.584 -0.268 0.000 1.051 509 A CA -0.666 51.225 52.037 -0.243 0.000 0.690 509 A CB 1.766 20.656 19.000 -0.184 0.000 1.281 509 A HN 0.164 nan 8.150 nan 0.000 0.402 510 D N 1.509 121.807 120.400 -0.170 0.000 2.427 510 D HA 0.437 5.077 4.640 0.000 0.000 0.226 510 D C -0.207 176.043 176.300 -0.084 0.000 1.076 510 D CA 0.005 53.928 54.000 -0.128 0.000 0.849 510 D CB 0.187 40.934 40.800 -0.088 0.000 1.052 510 D HN 0.505 nan 8.370 nan 0.000 0.515 511 K N 3.062 123.420 120.400 -0.070 0.000 3.077 511 K HA -0.201 4.119 4.320 0.000 0.000 0.264 511 K C 0.868 177.443 176.600 -0.043 0.000 1.008 511 K CA 0.615 56.878 56.287 -0.040 0.000 0.740 511 K CB -1.565 30.921 32.500 -0.023 0.000 1.273 511 K HN 0.875 nan 8.250 nan 0.000 0.477 512 G N -0.635 108.130 108.800 -0.058 0.000 2.195 512 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 512 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 512 G C -0.276 174.591 174.900 -0.055 0.000 0.984 512 G CA 0.308 45.377 45.100 -0.051 0.000 0.633 512 G HN 0.132 nan 8.290 nan 0.000 0.525 513 K N 1.422 121.785 120.400 -0.063 0.000 2.293 513 K HA 0.458 4.778 4.320 0.000 0.000 0.267 513 K C 0.647 177.203 176.600 -0.074 0.000 1.010 513 K CA -0.664 55.589 56.287 -0.056 0.000 0.875 513 K CB 1.170 33.643 32.500 -0.046 0.000 1.106 513 K HN 0.373 nan 8.250 nan 0.000 0.450 514 R N 2.331 122.791 120.500 -0.067 0.000 2.590 514 R HA 0.218 4.558 4.340 0.000 0.000 0.274 514 R C 0.405 176.663 176.300 -0.070 0.000 1.061 514 R CA -0.329 55.723 56.100 -0.079 0.000 1.081 514 R CB 0.370 30.631 30.300 -0.065 0.000 0.984 514 R HN 0.410 nan 8.270 nan 0.000 0.448 515 L N 2.614 123.788 121.223 -0.083 0.000 2.418 515 L HA 0.203 4.544 4.340 0.000 0.000 0.265 515 L C 2.058 178.905 176.870 -0.038 0.000 1.143 515 L CA -0.152 54.660 54.840 -0.047 0.000 0.809 515 L CB 0.687 42.725 42.059 -0.034 0.000 1.124 515 L HN 0.645 nan 8.230 nan 0.000 0.456 516 R N 1.645 122.142 120.500 -0.006 0.000 2.075 516 R HA -0.069 4.272 4.340 0.000 0.000 0.232 516 R C 0.254 176.524 176.300 -0.050 0.000 1.126 516 R CA 1.271 57.361 56.100 -0.016 0.000 0.963 516 R CB 0.273 30.577 30.300 0.007 0.000 0.858 516 R HN 0.716 nan 8.270 nan 0.000 0.435 517 K N -0.535 119.815 120.400 -0.083 0.000 2.466 517 K HA 0.324 4.644 4.320 0.000 0.000 0.260 517 K C -1.318 175.040 176.600 -0.404 0.000 1.011 517 K CA -0.995 55.166 56.287 -0.211 0.000 0.871 517 K CB 1.647 34.014 32.500 -0.223 0.000 1.404 517 K HN -0.235 nan 8.250 nan 0.000 0.450 518 K N 1.008 121.168 120.400 -0.400 0.000 2.237 518 K HA 0.163 4.483 4.320 0.000 0.000 0.270 518 K C -0.568 175.625 176.600 -0.678 0.000 1.015 518 K CA -0.476 55.519 56.287 -0.486 0.000 0.949 518 K CB 0.443 32.721 32.500 -0.369 0.000 0.976 518 K HN 0.514 nan 8.250 nan 0.000 0.472 519 H N 2.065 120.992 119.070 -0.238 0.000 2.439 519 H HA 0.068 4.624 4.556 0.000 0.000 0.230 519 H C -0.996 174.302 175.328 -0.049 0.000 1.420 519 H CA -0.611 55.386 56.048 -0.086 0.000 1.305 519 H CB -0.125 29.603 29.762 -0.057 0.000 1.667 519 H HN 0.496 nan 8.280 nan 0.000 0.515 520 W N 1.557 122.888 121.300 0.052 0.000 2.190 520 W HA 0.299 4.959 4.660 -0.000 0.000 0.330 520 W C 0.325 176.889 176.519 0.075 0.000 1.299 520 W CA 0.236 57.612 57.345 0.052 0.000 1.215 520 W CB 0.884 30.366 29.460 0.036 0.000 1.147 520 W HN 0.142 nan 8.180 nan 0.000 0.563 521 S N 0.916 116.826 115.700 0.350 0.000 2.579 521 S HA 0.743 5.213 4.470 0.000 0.000 0.272 521 S C -0.907 173.749 174.600 0.093 0.000 1.141 521 S CA -1.002 57.316 58.200 0.196 0.000 0.843 521 S CB 1.610 64.882 63.200 0.121 0.000 1.122 521 S HN 0.542 nan 8.310 nan 0.000 0.468 522 A N 1.823 124.585 122.820 -0.097 0.000 2.301 522 A HA 0.810 5.130 4.320 0.000 0.000 0.298 522 A C 0.076 177.574 177.584 -0.143 0.000 1.185 522 A CA -0.453 51.386 52.037 -0.331 0.000 0.830 522 A CB 0.251 18.890 19.000 -0.601 0.000 1.112 522 A HN 1.076 nan 8.150 nan 0.000 0.508 523 S N 2.414 118.070 115.700 -0.074 0.000 2.564 523 S HA 0.559 5.029 4.470 0.000 0.000 0.274 523 S C -0.495 174.169 174.600 0.106 0.000 1.124 523 S CA -0.689 57.515 58.200 0.006 0.000 0.869 523 S CB 0.778 64.056 63.200 0.131 0.000 1.105 523 S HN 0.974 nan 8.310 nan 0.000 0.472 524 W N 2.384 123.597 121.300 -0.146 0.000 2.293 524 W HA 0.317 4.977 4.660 0.000 0.000 0.342 524 W C -1.083 175.585 176.519 0.249 0.000 1.274 524 W CA 0.695 58.043 57.345 0.004 0.000 1.290 524 W CB 0.597 30.015 29.460 -0.070 0.000 1.176 524 W HN 0.751 nan 8.180 nan 0.000 0.570 525 T N 4.408 118.729 114.554 -0.389 0.000 2.971 525 T HA 0.399 4.749 4.350 0.000 0.000 0.304 525 T C -0.999 173.434 174.700 -0.444 0.000 1.038 525 T CA -0.633 61.263 62.100 -0.339 0.000 1.007 525 T CB 1.947 70.521 68.868 -0.490 0.000 1.055 525 T HN 0.170 nan 8.240 nan 0.000 0.451 526 V N 3.646 123.458 119.914 -0.170 0.000 2.531 526 V HA 0.555 4.675 4.120 0.000 0.000 0.301 526 V C -0.929 175.155 176.094 -0.016 0.000 1.034 526 V CA -0.870 61.407 62.300 -0.038 0.000 0.865 526 V CB 1.841 33.750 31.823 0.143 0.000 0.995 526 V HN 0.736 nan 8.190 nan 0.000 0.424 527 L N 4.618 125.865 121.223 0.041 0.000 2.280 527 L HA 0.737 5.077 4.340 0.000 0.000 0.287 527 L C -0.366 176.484 176.870 -0.034 0.000 1.023 527 L CA 0.414 55.252 54.840 -0.005 0.000 0.819 527 L CB 1.081 43.150 42.059 0.017 0.000 1.212 527 L HN 0.856 nan 8.230 nan 0.000 0.420 528 E N 3.454 123.637 120.200 -0.028 0.000 2.304 528 E HA 0.508 4.858 4.350 0.000 0.000 0.277 528 E C 0.227 176.814 176.600 -0.021 0.000 0.898 528 E CA -0.230 56.159 56.400 -0.018 0.000 0.764 528 E CB 1.442 31.149 29.700 0.012 0.000 1.216 528 E HN 0.905 nan 8.360 nan 0.000 0.419 529 G N 2.792 111.579 108.800 -0.022 0.000 2.356 529 G HA2 -0.199 3.761 3.960 0.000 0.000 0.296 529 G HA3 -0.199 3.761 3.960 0.000 0.000 0.296 529 G C 0.901 175.787 174.900 -0.025 0.000 1.022 529 G CA 0.813 45.901 45.100 -0.020 0.000 0.961 529 G HN 1.556 nan 8.290 nan 0.000 0.510 530 G N -3.374 105.406 108.800 -0.032 0.000 2.148 530 G HA2 0.024 3.985 3.960 0.000 0.000 0.254 530 G HA3 0.024 3.985 3.960 0.000 0.000 0.254 530 G C 0.239 175.114 174.900 -0.042 0.000 0.981 530 G CA 0.592 45.672 45.100 -0.034 0.000 0.670 530 G HN 1.725 nan 8.290 nan 0.000 0.528 531 V N 0.295 120.179 119.914 -0.050 0.000 2.638 531 V HA 0.713 4.833 4.120 0.000 0.000 0.306 531 V C -0.274 175.757 176.094 -0.106 0.000 1.052 531 V CA -0.965 61.293 62.300 -0.070 0.000 0.885 531 V CB 1.909 33.698 31.823 -0.057 0.000 0.999 531 V HN 0.399 nan 8.190 nan 0.000 0.424 532 L N 4.532 125.655 121.223 -0.166 0.000 2.298 532 L HA 0.723 5.063 4.340 0.000 0.000 0.284 532 L C 0.035 176.653 176.870 -0.419 0.000 1.013 532 L CA 0.569 55.234 54.840 -0.291 0.000 0.824 532 L CB 1.651 43.508 42.059 -0.336 0.000 1.221 532 L HN 0.751 nan 8.230 nan 0.000 0.418 533 T N 5.643 119.937 114.554 -0.433 0.000 2.770 533 T HA 0.497 4.847 4.350 0.000 0.000 0.283 533 T C -0.678 173.688 174.700 -0.556 0.000 0.988 533 T CA 0.008 61.838 62.100 -0.450 0.000 0.957 533 T CB 0.272 68.904 68.868 -0.394 0.000 0.930 533 T HN 0.182 nan 8.240 nan 0.000 0.443 534 F N 3.094 122.908 119.950 -0.227 0.000 2.405 534 F HA 0.535 5.062 4.527 0.000 0.000 0.355 534 F C 0.266 175.951 175.800 -0.191 0.000 1.121 534 F CA -1.367 56.564 58.000 -0.115 0.000 1.112 534 F CB 0.352 39.354 39.000 0.003 0.000 1.126 534 F HN 0.478 nan 8.300 nan 0.000 0.481 535 F N 2.452 122.525 119.950 0.205 0.000 2.368 535 F HA 0.309 4.836 4.527 -0.000 0.000 0.308 535 F C 0.988 176.861 175.800 0.122 0.000 1.198 535 F CA -0.690 57.424 58.000 0.191 0.000 1.130 535 F CB 0.460 39.665 39.000 0.342 0.000 1.300 535 F HN 0.207 nan 8.300 nan 0.000 0.537 536 K N 0.871 121.453 120.400 0.303 0.000 2.455 536 K HA -0.024 4.297 4.320 0.000 0.000 0.269 536 K C -0.724 175.963 176.600 0.145 0.000 0.972 536 K CA -0.061 56.327 56.287 0.168 0.000 0.938 536 K CB 0.024 32.639 32.500 0.192 0.000 0.931 536 K HN 0.447 nan 8.250 nan 0.000 0.507 537 D N 0.652 121.097 120.400 0.074 0.000 2.571 537 D HA -0.085 4.555 4.640 0.000 0.000 0.231 537 D C 1.072 177.366 176.300 -0.010 0.000 1.133 537 D CA 0.437 54.456 54.000 0.032 0.000 0.862 537 D CB 0.427 41.252 40.800 0.043 0.000 1.179 537 D HN 0.439 nan 8.370 nan 0.000 0.474 538 S N 1.508 117.126 115.700 -0.136 0.000 2.522 538 S HA -0.039 4.431 4.470 0.000 0.000 0.227 538 S C 0.789 175.360 174.600 -0.049 0.000 0.986 538 S CA 0.331 58.365 58.200 -0.276 0.000 0.929 538 S CB 0.322 63.274 63.200 -0.413 0.000 0.769 538 S HN 0.215 nan 8.310 nan 0.000 0.529 539 K N 1.977 122.374 120.400 -0.004 0.000 2.110 539 K HA 0.278 4.598 4.320 0.000 0.000 0.263 539 K C 1.273 177.905 176.600 0.054 0.000 0.975 539 K CA 0.370 56.674 56.287 0.029 0.000 0.895 539 K CB 1.488 34.001 32.500 0.021 0.000 1.060 539 K HN 0.350 nan 8.250 nan 0.000 0.448 540 T N -1.775 112.813 114.554 0.056 0.000 2.857 540 T HA -0.035 4.316 4.350 0.000 0.000 0.266 540 T C 1.240 175.966 174.700 0.043 0.000 1.048 540 T CA 0.992 63.124 62.100 0.054 0.000 1.139 540 T CB 0.065 68.961 68.868 0.046 0.000 0.874 540 T HN 0.635 nan 8.240 nan 0.000 0.455 546 L N 0.917 122.165 121.223 0.042 0.000 2.380 546 L HA 0.395 4.735 4.340 0.000 0.000 0.273 546 L C 1.320 178.244 176.870 0.090 0.000 1.138 546 L CA -0.103 54.773 54.840 0.061 0.000 0.832 546 L CB 0.872 42.969 42.059 0.064 0.000 1.124 546 L HN 0.585 nan 8.230 nan 0.000 0.454 547 R N 1.960 122.546 120.500 0.143 0.000 2.679 547 R HA 0.064 4.404 4.340 0.000 0.000 0.268 547 R C 0.035 176.448 176.300 0.188 0.000 1.044 547 R CA -0.558 55.653 56.100 0.185 0.000 1.105 547 R CB 0.496 30.978 30.300 0.304 0.000 0.989 547 R HN 0.483 nan 8.270 nan 0.000 0.447 548 Q N 2.317 122.147 119.800 0.049 0.000 2.394 548 Q HA 0.052 4.392 4.340 0.000 0.000 0.248 548 Q C -1.611 174.220 176.000 -0.282 0.000 0.992 548 Q CA -1.772 53.996 55.803 -0.058 0.000 0.888 548 Q CB 0.240 28.931 28.738 -0.078 0.000 1.257 548 Q HN 0.385 nan 8.270 nan 0.000 0.462 549 P HA -0.204 nan 4.420 nan 0.000 0.216 549 P C 1.191 177.955 177.300 -0.893 0.000 1.153 549 P CA 2.020 64.519 63.100 -1.001 0.000 0.858 549 P CB 0.119 31.473 31.700 -0.576 0.000 0.789 550 S N -0.996 114.428 115.700 -0.460 0.000 2.442 550 S HA -0.120 4.350 4.470 0.000 0.000 0.236 550 S C 1.696 176.150 174.600 -0.243 0.000 1.007 550 S CA 0.976 58.996 58.200 -0.301 0.000 0.965 550 S CB -0.841 62.253 63.200 -0.176 0.000 0.773 550 S HN 0.086 nan 8.310 nan 0.000 0.504 551 K N 1.196 121.448 120.400 -0.246 0.000 2.432 551 K HA 0.116 4.436 4.320 0.000 0.000 0.196 551 K C 0.670 177.293 176.600 0.038 0.000 1.038 551 K CA 0.503 56.744 56.287 -0.076 0.000 0.986 551 K CB -0.314 32.183 32.500 -0.005 0.000 0.782 551 K HN 0.822 nan 8.250 nan 0.000 0.485 552 F N -1.065 118.892 119.950 0.012 0.000 2.805 552 F HA 0.282 4.809 4.527 -0.000 0.000 0.317 552 F C 1.127 176.998 175.800 0.118 0.000 1.146 552 F CA -0.617 57.425 58.000 0.071 0.000 1.265 552 F CB -0.484 38.564 39.000 0.080 0.000 0.992 552 F HN -0.193 nan 8.300 nan 0.000 0.511 553 S N -1.340 114.389 115.700 0.048 0.000 2.481 553 S HA -0.013 4.457 4.470 0.000 0.000 0.231 553 S C 0.812 175.640 174.600 0.381 0.000 0.996 553 S CA 0.517 58.782 58.200 0.109 0.000 0.942 553 S CB -0.897 62.290 63.200 -0.022 0.000 0.768 553 S HN 0.318 nan 8.310 nan 0.000 0.520 554 T N 4.804 119.543 114.554 0.309 0.000 2.780 554 T HA 0.416 4.766 4.350 0.000 0.000 0.294 554 T C -2.750 172.062 174.700 0.187 0.000 0.949 554 T CA -1.309 60.920 62.100 0.215 0.000 1.074 554 T CB 1.175 70.104 68.868 0.102 0.000 0.910 554 T HN 0.137 nan 8.240 nan 0.000 0.501 555 P HA 0.112 nan 4.420 nan 0.000 0.265 555 P C 0.543 177.737 177.300 -0.177 0.000 1.193 555 P CA 0.068 62.979 63.100 -0.314 0.000 0.765 555 P CB 0.833 32.328 31.700 -0.342 0.000 0.823 556 E N 2.100 122.165 120.200 -0.225 0.000 2.132 556 E HA -0.005 4.346 4.350 0.000 0.000 0.193 556 E C -0.428 175.893 176.600 -0.464 0.000 0.951 556 E CA 0.613 56.784 56.400 -0.380 0.000 0.843 556 E CB 0.213 29.595 29.700 -0.530 0.000 0.807 556 E HN 0.403 nan 8.360 nan 0.000 0.467 557 Y N -0.229 120.079 120.300 0.015 0.000 2.406 557 Y HA 0.407 4.957 4.550 -0.000 0.000 0.340 557 Y C -0.786 175.073 175.900 -0.069 0.000 0.975 557 Y CA -1.053 57.066 58.100 0.031 0.000 1.056 557 Y CB 2.289 40.804 38.460 0.091 0.000 1.210 557 Y HN -0.250 nan 8.280 nan 0.000 0.448 558 T N 3.333 117.924 114.554 0.061 0.000 2.807 558 T HA 0.625 4.975 4.350 0.000 0.000 0.279 558 T C -0.917 173.745 174.700 -0.063 0.000 0.993 558 T CA -0.686 61.376 62.100 -0.063 0.000 0.970 558 T CB 1.199 70.026 68.868 -0.068 0.000 0.950 558 T HN 0.306 nan 8.240 nan 0.000 0.441 559 V N 3.563 123.394 119.914 -0.138 0.000 2.376 559 V HA 0.320 4.440 4.120 0.000 0.000 0.287 559 V C 0.088 176.134 176.094 -0.080 0.000 1.015 559 V CA -0.980 61.254 62.300 -0.110 0.000 0.834 559 V CB 1.328 33.035 31.823 -0.193 0.000 1.001 559 V HN 0.856 nan 8.190 nan 0.000 0.428 560 E N 3.990 124.168 120.200 -0.036 0.000 2.316 560 E HA 0.264 4.614 4.350 0.000 0.000 0.275 560 E C 0.411 176.997 176.600 -0.024 0.000 1.029 560 E CA -0.258 56.124 56.400 -0.030 0.000 0.871 560 E CB 1.461 31.152 29.700 -0.014 0.000 1.022 560 E HN 0.575 nan 8.360 nan 0.000 0.418 561 L N 2.474 123.678 121.223 -0.031 0.000 2.509 561 L HA 0.072 4.412 4.340 0.000 0.000 0.222 561 L C 1.410 178.270 176.870 -0.016 0.000 1.123 561 L CA 0.008 54.832 54.840 -0.027 0.000 0.856 561 L CB -0.135 41.901 42.059 -0.037 0.000 0.985 561 L HN 0.411 nan 8.230 nan 0.000 0.456 562 R N 1.162 121.654 120.500 -0.012 0.000 2.458 562 R HA 0.120 4.460 4.340 0.000 0.000 0.303 562 R C 0.974 177.273 176.300 -0.002 0.000 1.013 562 R CA 0.987 57.083 56.100 -0.007 0.000 1.026 562 R CB 0.134 30.431 30.300 -0.006 0.000 0.948 562 R HN 0.303 nan 8.270 nan 0.000 0.417 563 G N 2.197 110.997 108.800 -0.000 0.000 2.162 563 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 563 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 563 G C 0.091 174.995 174.900 0.007 0.000 0.976 563 G CA 0.188 45.290 45.100 0.004 0.000 0.655 563 G HN 0.924 nan 8.290 nan 0.000 0.533 564 A N -0.567 122.256 122.820 0.005 0.000 2.287 564 A HA 0.806 5.126 4.320 0.000 0.000 0.273 564 A C 0.469 178.057 177.584 0.007 0.000 1.091 564 A CA 0.848 52.891 52.037 0.010 0.000 0.817 564 A CB 0.799 19.802 19.000 0.006 0.000 1.069 564 A HN 0.758 nan 8.150 nan 0.000 0.492 565 T N 1.285 115.847 114.554 0.014 0.000 2.812 565 T HA 0.506 4.856 4.350 0.000 0.000 0.282 565 T C -0.923 173.786 174.700 0.014 0.000 0.990 565 T CA -0.171 61.939 62.100 0.016 0.000 0.960 565 T CB 0.953 69.835 68.868 0.024 0.000 0.948 565 T HN 0.589 nan 8.240 nan 0.000 0.438 566 L N 3.678 124.902 121.223 0.002 0.000 2.346 566 L HA 0.871 5.211 4.340 0.000 0.000 0.276 566 L C -0.348 176.554 176.870 0.054 0.000 1.006 566 L CA 0.023 54.853 54.840 -0.016 0.000 0.817 566 L CB 1.678 43.661 42.059 -0.126 0.000 1.272 566 L HN 0.796 nan 8.230 nan 0.000 0.421 567 S N 1.644 117.394 115.700 0.083 0.000 2.596 567 S HA 0.587 5.057 4.470 0.000 0.000 0.270 567 S C -1.612 173.086 174.600 0.164 0.000 1.155 567 S CA -0.881 57.431 58.200 0.186 0.000 0.827 567 S CB 0.400 63.699 63.200 0.166 0.000 1.130 567 S HN 0.522 nan 8.310 nan 0.000 0.467 568 W N 1.684 123.073 121.300 0.149 0.000 2.303 568 W HA 0.599 5.259 4.660 -0.000 0.000 0.318 568 W C 0.888 177.456 176.519 0.082 0.000 1.362 568 W CA 0.249 57.658 57.345 0.107 0.000 1.234 568 W CB 0.390 29.883 29.460 0.056 0.000 1.248 568 W HN 0.957 nan 8.180 nan 0.000 0.546 569 A N 5.841 128.820 122.820 0.264 0.000 2.425 569 A HA 0.409 4.729 4.320 0.000 0.000 0.242 569 A C -2.021 175.667 177.584 0.173 0.000 1.077 569 A CA -1.170 50.973 52.037 0.177 0.000 0.781 569 A CB -0.491 18.595 19.000 0.142 0.000 1.020 569 A HN 0.453 nan 8.150 nan 0.000 0.494 570 P HA 0.065 nan 4.420 nan 0.000 0.266 570 P C 0.345 177.699 177.300 0.090 0.000 1.193 570 P CA 0.058 63.212 63.100 0.091 0.000 0.770 570 P CB 0.435 32.172 31.700 0.062 0.000 0.836 571 K N 1.137 121.580 120.400 0.073 0.000 2.280 571 K HA -0.111 4.209 4.320 0.000 0.000 0.202 571 K C 0.682 177.315 176.600 0.055 0.000 1.047 571 K CA 1.153 57.480 56.287 0.066 0.000 0.942 571 K CB -0.086 32.441 32.500 0.044 0.000 0.739 571 K HN 0.483 nan 8.250 nan 0.000 0.457 572 D N 0.353 120.781 120.400 0.047 0.000 2.339 572 D HA -0.051 4.589 4.640 0.000 0.000 0.217 572 D C 1.477 177.802 176.300 0.043 0.000 1.050 572 D CA 0.515 54.537 54.000 0.037 0.000 0.856 572 D CB 0.376 41.191 40.800 0.026 0.000 0.922 572 D HN 0.018 nan 8.370 nan 0.000 0.518 573 K N 0.494 120.927 120.400 0.055 0.000 2.147 573 K HA -0.047 4.273 4.320 0.000 0.000 0.205 573 K C 0.512 177.159 176.600 0.078 0.000 1.049 573 K CA 0.444 56.764 56.287 0.055 0.000 0.936 573 K CB 0.279 32.816 32.500 0.061 0.000 0.722 573 K HN -0.045 nan 8.250 nan 0.000 0.446 574 S N -2.038 113.725 115.700 0.105 0.000 2.556 574 S HA 0.238 4.708 4.470 0.000 0.000 0.271 574 S C 0.373 175.024 174.600 0.086 0.000 1.135 574 S CA -0.291 57.997 58.200 0.147 0.000 0.858 574 S CB 1.441 64.806 63.200 0.275 0.000 1.114 574 S HN 0.238 nan 8.310 nan 0.000 0.468 575 S N 2.565 118.303 115.700 0.062 0.000 2.515 575 S HA 0.130 4.600 4.470 0.000 0.000 0.231 575 S C 0.720 175.298 174.600 -0.037 0.000 0.987 575 S CA 0.079 58.283 58.200 0.007 0.000 0.936 575 S CB -0.301 62.895 63.200 -0.008 0.000 0.766 575 S HN 0.674 nan 8.310 nan 0.000 0.528 576 R N 1.187 121.650 120.500 -0.062 0.000 2.577 576 R HA 0.404 4.744 4.340 0.000 0.000 0.269 576 R C -0.267 175.997 176.300 -0.060 0.000 1.084 576 R CA -0.528 55.482 56.100 -0.151 0.000 1.163 576 R CB 0.366 30.453 30.300 -0.355 0.000 1.100 576 R HN 0.136 nan 8.270 nan 0.000 0.547 577 K N 1.828 122.184 120.400 -0.073 0.000 2.098 577 K HA 0.161 4.482 4.320 0.000 0.000 0.258 577 K C -0.062 176.566 176.600 0.048 0.000 0.973 577 K CA -0.635 55.655 56.287 0.005 0.000 0.898 577 K CB 0.651 33.151 32.500 -0.000 0.000 1.057 577 K HN 0.589 nan 8.250 nan 0.000 0.447 578 N N -0.595 118.200 118.700 0.158 0.000 2.746 578 N HA -0.147 4.593 4.740 0.000 0.000 0.250 578 N C -0.966 174.639 175.510 0.158 0.000 1.055 578 N CA 0.413 53.617 53.050 0.256 0.000 0.699 578 N CB -1.639 36.977 38.487 0.215 0.000 0.919 578 N HN 0.215 nan 8.380 nan 0.000 0.548 579 V N 1.142 121.165 119.914 0.182 0.000 2.439 579 V HA 0.443 4.563 4.120 0.000 0.000 0.282 579 V C 0.982 177.120 176.094 0.073 0.000 1.039 579 V CA -0.633 61.753 62.300 0.143 0.000 0.913 579 V CB 1.839 33.783 31.823 0.201 0.000 0.983 579 V HN 0.159 nan 8.190 nan 0.000 0.460 580 L N 3.819 125.029 121.223 -0.022 0.000 2.344 580 L HA 0.644 4.984 4.340 0.000 0.000 0.272 580 L C 0.044 176.925 176.870 0.018 0.000 1.035 580 L CA -0.436 54.353 54.840 -0.084 0.000 0.807 580 L CB 1.620 43.576 42.059 -0.171 0.000 1.237 580 L HN 0.652 nan 8.230 nan 0.000 0.442 581 E N 2.091 122.306 120.200 0.026 0.000 2.187 581 E HA 0.502 4.852 4.350 0.000 0.000 0.268 581 E C -1.726 174.895 176.600 0.036 0.000 0.896 581 E CA -0.792 55.629 56.400 0.036 0.000 0.766 581 E CB 2.031 31.757 29.700 0.044 0.000 1.142 581 E HN 0.336 nan 8.360 nan 0.000 0.408 582 L N 4.760 126.020 121.223 0.061 0.000 2.349 582 L HA 0.500 4.840 4.340 0.000 0.000 0.278 582 L C -1.348 175.589 176.870 0.112 0.000 0.996 582 L CA -0.324 54.564 54.840 0.080 0.000 0.825 582 L CB 1.334 43.453 42.059 0.100 0.000 1.243 582 L HN 0.534 nan 8.230 nan 0.000 0.412 583 R N 3.006 123.548 120.500 0.070 0.000 2.393 583 R HA 0.610 4.950 4.340 0.000 0.000 0.315 583 R C -0.271 176.067 176.300 0.063 0.000 0.952 583 R CA -0.552 55.581 56.100 0.055 0.000 0.842 583 R CB 1.656 31.968 30.300 0.020 0.000 1.163 583 R HN 0.796 nan 8.270 nan 0.000 0.450 584 S N 1.663 117.415 115.700 0.088 0.000 2.669 584 S HA 0.145 4.615 4.470 0.000 0.000 0.270 584 S C 1.219 175.842 174.600 0.038 0.000 1.225 584 S CA -0.910 57.332 58.200 0.070 0.000 0.991 584 S CB 1.374 64.637 63.200 0.105 0.000 0.987 584 S HN 0.815 nan 8.310 nan 0.000 0.552 585 R N 0.389 120.906 120.500 0.028 0.000 2.193 585 R HA -0.104 4.236 4.340 0.000 0.000 0.229 585 R C 0.726 177.035 176.300 0.014 0.000 1.110 585 R CA 1.694 57.805 56.100 0.017 0.000 0.988 585 R CB -0.905 29.402 30.300 0.013 0.000 0.871 585 R HN 0.762 nan 8.270 nan 0.000 0.458 586 D N -0.329 120.082 120.400 0.019 0.000 2.349 586 D HA 0.057 4.697 4.640 0.000 0.000 0.224 586 D C 1.178 177.479 176.300 0.001 0.000 1.029 586 D CA 0.738 54.745 54.000 0.012 0.000 0.879 586 D CB 0.277 41.087 40.800 0.018 0.000 0.906 586 D HN 0.454 nan 8.370 nan 0.000 0.528 587 G N -0.652 108.148 108.800 -0.001 0.000 2.175 587 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 587 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 587 G C 0.357 175.228 174.900 -0.049 0.000 0.982 587 G CA 0.169 45.257 45.100 -0.020 0.000 0.641 587 G HN 0.424 nan 8.290 nan 0.000 0.527 588 S N 0.309 115.983 115.700 -0.044 0.000 2.572 588 S HA 0.509 4.980 4.470 0.000 0.000 0.279 588 S C 0.142 174.639 174.600 -0.172 0.000 1.341 588 S CA 0.349 58.469 58.200 -0.135 0.000 1.043 588 S CB 1.807 64.960 63.200 -0.079 0.000 0.887 588 S HN 0.572 nan 8.310 nan 0.000 0.516 589 E N 0.882 120.830 120.200 -0.421 0.000 2.340 589 E HA 0.523 4.873 4.350 0.000 0.000 0.273 589 E C -1.948 174.218 176.600 -0.723 0.000 0.891 589 E CA -0.591 55.604 56.400 -0.341 0.000 0.757 589 E CB 1.175 30.747 29.700 -0.213 0.000 1.231 589 E HN 0.629 nan 8.360 nan 0.000 0.439 590 Y N 1.543 121.737 120.300 -0.176 0.000 2.524 590 Y HA 0.427 4.978 4.550 0.000 0.000 0.347 590 Y C -0.486 175.288 175.900 -0.210 0.000 1.005 590 Y CA -0.911 57.032 58.100 -0.261 0.000 1.025 590 Y CB 1.677 39.989 38.460 -0.245 0.000 1.275 590 Y HN 0.333 nan 8.280 nan 0.000 0.460 591 L N 4.083 125.210 121.223 -0.159 0.000 2.331 591 L HA 0.684 5.024 4.340 0.000 0.000 0.275 591 L C -0.818 176.042 176.870 -0.017 0.000 1.022 591 L CA -0.755 54.030 54.840 -0.092 0.000 0.812 591 L CB 1.621 43.584 42.059 -0.160 0.000 1.257 591 L HN 0.503 nan 8.230 nan 0.000 0.435 592 I N 2.358 123.006 120.570 0.130 0.000 2.533 592 I HA 0.458 4.628 4.170 0.000 0.000 0.290 592 I C -0.664 175.570 176.117 0.195 0.000 1.056 592 I CA -0.480 60.908 61.300 0.147 0.000 1.057 592 I CB 2.042 40.085 38.000 0.072 0.000 1.240 592 I HN 0.551 nan 8.210 nan 0.000 0.423 593 Q N 5.475 125.405 119.800 0.217 0.000 2.462 593 Q HA 0.483 4.823 4.340 0.000 0.000 0.285 593 Q C -2.003 174.080 176.000 0.138 0.000 1.035 593 Q CA -0.607 55.260 55.803 0.107 0.000 0.799 593 Q CB 3.244 31.933 28.738 -0.082 0.000 1.452 593 Q HN 0.748 nan 8.270 nan 0.000 0.404 594 H N 1.782 120.848 119.070 -0.007 0.000 3.079 594 H HA 0.176 4.733 4.556 0.000 0.000 0.356 594 H C -0.552 174.765 175.328 -0.018 0.000 1.221 594 H CA -0.261 55.804 56.048 0.027 0.000 1.185 594 H CB 1.808 31.619 29.762 0.082 0.000 1.882 594 H HN 0.675 nan 8.280 nan 0.000 0.543 595 D N 1.338 121.624 120.400 -0.191 0.000 2.218 595 D HA -0.109 4.531 4.640 0.000 0.000 0.204 595 D C 0.668 177.073 176.300 0.174 0.000 0.976 595 D CA 0.909 54.886 54.000 -0.039 0.000 0.853 595 D CB 0.188 40.909 40.800 -0.132 0.000 0.939 595 D HN 0.212 nan 8.370 nan 0.000 0.481 596 S N 0.724 116.705 115.700 0.469 0.000 2.422 596 S HA 0.032 4.502 4.470 0.000 0.000 0.283 596 S C 1.324 176.055 174.600 0.218 0.000 1.163 596 S CA -0.589 57.782 58.200 0.285 0.000 1.054 596 S CB 0.691 64.017 63.200 0.211 0.000 0.967 596 S HN 0.193 nan 8.310 nan 0.000 0.499 597 E N 5.062 125.370 120.200 0.181 0.000 2.153 597 E HA -0.140 4.210 4.350 0.000 0.000 0.194 597 E C 1.828 178.554 176.600 0.210 0.000 0.988 597 E CA 1.275 57.806 56.400 0.217 0.000 0.811 597 E CB -0.356 29.456 29.700 0.186 0.000 0.746 597 E HN 0.706 nan 8.360 nan 0.000 0.466 598 A N 1.721 124.629 122.820 0.146 0.000 1.898 598 A HA -0.062 4.258 4.320 0.000 0.000 0.216 598 A C 2.266 179.920 177.584 0.117 0.000 1.181 598 A CA 1.153 53.262 52.037 0.119 0.000 0.620 598 A CB -0.564 18.484 19.000 0.079 0.000 0.819 598 A HN 0.273 nan 8.150 nan 0.000 0.442 599 I N -0.055 120.569 120.570 0.091 0.000 2.226 599 I HA -0.235 3.935 4.170 0.000 0.000 0.245 599 I C 2.214 178.473 176.117 0.237 0.000 1.100 599 I CA 0.932 62.293 61.300 0.101 0.000 1.374 599 I CB -0.263 37.670 38.000 -0.110 0.000 1.057 599 I HN 0.252 nan 8.210 nan 0.000 0.413 600 I N 0.118 120.804 120.570 0.194 0.000 2.226 600 I HA -0.277 3.893 4.170 0.000 0.000 0.245 600 I C 2.783 178.995 176.117 0.159 0.000 1.100 600 I CA 1.494 62.890 61.300 0.161 0.000 1.374 600 I CB -1.025 37.020 38.000 0.077 0.000 1.057 600 I HN 0.236 nan 8.210 nan 0.000 0.413 601 S N 0.505 116.343 115.700 0.230 0.000 2.368 601 S HA -0.182 4.288 4.470 0.000 0.000 0.225 601 S C 2.178 176.902 174.600 0.208 0.000 1.030 601 S CA 2.361 60.727 58.200 0.276 0.000 0.999 601 S CB -0.364 63.022 63.200 0.309 0.000 0.844 601 S HN 0.663 nan 8.310 nan 0.000 0.459 602 T N -2.303 112.337 114.554 0.143 0.000 2.821 602 T HA -0.104 4.246 4.350 0.000 0.000 0.267 602 T C 1.521 176.214 174.700 -0.013 0.000 1.046 602 T CA 1.114 63.236 62.100 0.036 0.000 1.139 602 T CB -0.812 68.027 68.868 -0.047 0.000 0.871 602 T HN 0.611 nan 8.240 nan 0.000 0.454 603 W N 1.056 122.358 121.300 0.002 0.000 2.388 603 W HA 0.004 4.665 4.660 0.001 0.000 0.294 603 W C 2.814 179.315 176.519 -0.030 0.000 1.212 603 W CA 0.929 58.255 57.345 -0.032 0.000 1.271 603 W CB -0.455 28.977 29.460 -0.046 0.000 1.126 603 W HN 0.389 nan 8.180 nan 0.000 0.535 604 H N 1.167 120.303 119.070 0.110 0.000 2.319 604 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 604 H C 2.073 177.422 175.328 0.034 0.000 1.092 604 H CA 2.226 58.278 56.048 0.008 0.000 1.302 604 H CB -0.285 29.422 29.762 -0.091 0.000 1.373 604 H HN 0.142 nan 8.280 nan 0.000 0.497 605 K N 0.100 120.638 120.400 0.229 0.000 2.063 605 K HA -0.120 4.200 4.320 0.000 0.000 0.208 605 K C 2.364 178.963 176.600 -0.002 0.000 1.048 605 K CA 1.274 57.640 56.287 0.132 0.000 0.928 605 K CB -0.143 32.416 32.500 0.098 0.000 0.713 605 K HN 0.291 nan 8.250 nan 0.000 0.442 606 A N 1.081 123.867 122.820 -0.057 0.000 1.873 606 A HA -0.105 4.215 4.320 0.000 0.000 0.215 606 A C 2.078 179.616 177.584 -0.076 0.000 1.186 606 A CA 1.399 53.366 52.037 -0.116 0.000 0.616 606 A CB -0.521 18.317 19.000 -0.271 0.000 0.823 606 A HN 0.324 nan 8.150 nan 0.000 0.442 607 I N -0.094 120.451 120.570 -0.042 0.000 2.226 607 I HA -0.266 3.904 4.170 0.000 0.000 0.245 607 I C 2.956 179.011 176.117 -0.103 0.000 1.100 607 I CA 0.988 62.257 61.300 -0.052 0.000 1.374 607 I CB -0.344 37.636 38.000 -0.033 0.000 1.057 607 I HN 0.348 nan 8.210 nan 0.000 0.413 608 A N 0.163 122.884 122.820 -0.164 0.000 1.908 608 A HA -0.313 4.007 4.320 0.000 0.000 0.218 608 A C 2.332 179.880 177.584 -0.059 0.000 1.181 608 A CA 2.073 54.029 52.037 -0.137 0.000 0.627 608 A CB -0.761 18.157 19.000 -0.137 0.000 0.818 608 A HN 0.525 nan 8.150 nan 0.000 0.445 609 Q N -0.783 118.989 119.800 -0.046 0.000 2.119 609 Q HA -0.090 4.251 4.340 0.000 0.000 0.201 609 Q C 2.008 177.986 176.000 -0.037 0.000 0.972 609 Q CA 1.486 57.269 55.803 -0.033 0.000 0.847 609 Q CB -0.499 28.218 28.738 -0.034 0.000 0.903 609 Q HN 0.591 nan 8.270 nan 0.000 0.433 610 G N 0.775 109.548 108.800 -0.046 0.000 2.432 610 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 610 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 610 G C 1.348 176.227 174.900 -0.035 0.000 1.135 610 G CA 0.697 45.772 45.100 -0.042 0.000 0.767 610 G HN 0.365 nan 8.290 nan 0.000 0.550 611 I N 0.762 121.309 120.570 -0.038 0.000 2.315 611 I HA 0.029 4.199 4.170 0.000 0.000 0.248 611 I C 2.433 178.538 176.117 -0.019 0.000 1.117 611 I CA 0.813 62.096 61.300 -0.029 0.000 1.404 611 I CB -0.456 37.524 38.000 -0.034 0.000 1.071 611 I HN 0.386 nan 8.210 nan 0.000 0.419 612 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 612 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 612 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 612 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 612 Q HN 0.000 nan 8.270 nan 0.000 0.481