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 3kf6_1_B DATA FIRST_RESID 498 DATA SEQUENCE PLGSDSAKLI FINQINDCKD GQKLRFLGCV QSYKNGILRL IDGSSSVTCD DATA SEQUENCE VTVVLPDVSI QKHEWLNIVG RKRQDGIVDV LLIRSAVGIN LPRYRQMVSE DATA SEQUENCE RQKCD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 498 P C 0.000 177.301 177.300 0.002 0.000 1.155 498 P CA 0.000 63.101 63.100 0.002 0.000 0.800 498 P CB 0.000 31.701 31.700 0.001 0.000 0.726 499 L N -0.473 120.750 121.223 0.001 0.000 2.270 499 L HA 0.413 4.753 4.340 -0.000 0.000 0.210 499 L C 1.072 177.944 176.870 0.003 0.000 1.104 499 L CA 1.046 55.886 54.840 0.000 0.000 0.804 499 L CB -0.607 41.450 42.059 -0.003 0.000 0.937 499 L HN 0.318 nan 8.230 nan 0.000 0.450 500 G N -0.648 108.154 108.800 0.003 0.000 2.699 500 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 500 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 500 G C 0.163 175.065 174.900 0.003 0.000 1.301 500 G CA -0.270 44.832 45.100 0.004 0.000 0.816 500 G HN 0.010 nan 8.290 nan 0.000 0.595 501 S N 0.548 116.250 115.700 0.003 0.000 2.575 501 S HA 0.152 4.621 4.470 -0.000 0.000 0.215 501 S C 0.773 175.375 174.600 0.003 0.000 0.966 501 S CA 0.732 58.934 58.200 0.003 0.000 0.911 501 S CB -0.150 63.052 63.200 0.002 0.000 0.780 501 S HN 0.921 nan 8.310 nan 0.000 0.514 502 D N 1.412 121.815 120.400 0.005 0.000 2.341 502 D HA 0.156 4.796 4.640 -0.000 0.000 0.245 502 D C -0.147 176.156 176.300 0.006 0.000 1.106 502 D CA -0.167 53.837 54.000 0.006 0.000 0.905 502 D CB 0.952 41.758 40.800 0.009 0.000 1.202 502 D HN -0.056 nan 8.370 nan 0.000 0.426 503 S N -0.081 115.623 115.700 0.006 0.000 2.537 503 S HA 0.508 4.978 4.470 -0.000 0.000 0.275 503 S C -0.134 174.471 174.600 0.009 0.000 1.272 503 S CA -0.688 57.515 58.200 0.005 0.000 1.050 503 S CB 0.319 63.520 63.200 0.002 0.000 0.961 503 S HN 0.666 nan 8.310 nan 0.000 0.496 504 A N 4.743 127.568 122.820 0.009 0.000 2.407 504 A HA 0.388 4.707 4.320 -0.000 0.000 0.248 504 A C 0.058 177.653 177.584 0.018 0.000 1.082 504 A CA -0.286 51.762 52.037 0.018 0.000 0.785 504 A CB 0.174 19.183 19.000 0.015 0.000 1.020 504 A HN 0.864 nan 8.150 nan 0.000 0.489 505 K N 1.185 121.603 120.400 0.031 0.000 2.248 505 K HA 0.305 4.625 4.320 -0.000 0.000 0.281 505 K C -0.920 175.697 176.600 0.028 0.000 1.054 505 K CA -0.455 55.846 56.287 0.023 0.000 0.903 505 K CB 1.006 33.523 32.500 0.029 0.000 1.077 505 K HN 0.527 nan 8.250 nan 0.000 0.474 506 L N 7.139 128.358 121.223 -0.008 0.000 2.325 506 L HA 0.339 4.678 4.340 -0.000 0.000 0.284 506 L C -0.472 176.342 176.870 -0.093 0.000 1.089 506 L CA 0.299 55.118 54.840 -0.035 0.000 0.836 506 L CB -0.222 41.790 42.059 -0.077 0.000 1.184 506 L HN 0.568 nan 8.230 nan 0.000 0.444 507 I N 0.006 120.540 120.570 -0.061 0.000 3.354 507 I HA 0.584 4.753 4.170 -0.000 0.000 0.316 507 I C -1.072 174.950 176.117 -0.159 0.000 1.182 507 I CA -1.048 60.175 61.300 -0.128 0.000 0.942 507 I CB 1.857 39.865 38.000 0.013 0.000 1.299 507 I HN 0.282 nan 8.210 nan 0.000 0.473 508 F N 0.735 120.745 119.950 0.100 0.000 2.403 508 F HA 0.522 5.050 4.527 0.001 0.000 0.326 508 F C 1.381 177.195 175.800 0.023 0.000 1.081 508 F CA -0.540 57.532 58.000 0.120 0.000 1.041 508 F CB 1.307 40.358 39.000 0.086 0.000 1.234 508 F HN 0.375 nan 8.300 nan 0.000 0.503 509 I N 1.140 121.835 120.570 0.208 0.000 2.264 509 I HA -0.343 3.827 4.170 -0.000 0.000 0.248 509 I C 1.813 177.914 176.117 -0.027 0.000 1.111 509 I CA 1.498 62.757 61.300 -0.068 0.000 1.382 509 I CB -0.400 37.587 38.000 -0.021 0.000 1.060 509 I HN 0.681 nan 8.210 nan 0.000 0.418 510 N N 0.705 119.451 118.700 0.076 0.000 2.573 510 N HA -0.214 4.526 4.740 -0.000 0.000 0.187 510 N C 1.367 176.901 175.510 0.040 0.000 1.107 510 N CA 0.941 54.015 53.050 0.040 0.000 0.918 510 N CB -0.373 38.132 38.487 0.030 0.000 0.966 510 N HN 0.489 nan 8.380 nan 0.000 0.448 511 Q N -0.537 119.302 119.800 0.065 0.000 2.247 511 Q HA 0.326 4.666 4.340 -0.000 0.000 0.211 511 Q C 1.403 177.404 176.000 0.000 0.000 0.861 511 Q CA -0.202 55.634 55.803 0.054 0.000 0.949 511 Q CB 0.310 29.115 28.738 0.112 0.000 1.115 511 Q HN 0.418 nan 8.270 nan 0.000 0.507 512 I N 1.470 122.005 120.570 -0.059 0.000 2.208 512 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 512 I C 1.384 177.472 176.117 -0.047 0.000 1.097 512 I CA 0.967 62.210 61.300 -0.095 0.000 1.363 512 I CB -0.190 37.684 38.000 -0.211 0.000 1.051 512 I HN 0.259 nan 8.210 nan 0.000 0.413 513 N N 0.610 119.288 118.700 -0.036 0.000 2.571 513 N HA -0.104 4.636 4.740 -0.000 0.000 0.189 513 N C 0.811 176.318 175.510 -0.006 0.000 1.154 513 N CA 0.812 53.850 53.050 -0.019 0.000 0.907 513 N CB -0.220 38.256 38.487 -0.017 0.000 0.977 513 N HN 0.416 nan 8.380 nan 0.000 0.449 514 D N -0.283 120.116 120.400 -0.001 0.000 2.350 514 D HA 0.071 4.711 4.640 -0.000 0.000 0.213 514 D C 0.399 176.705 176.300 0.009 0.000 1.031 514 D CA 0.124 54.129 54.000 0.008 0.000 0.861 514 D CB 0.396 41.206 40.800 0.017 0.000 0.926 514 D HN 0.134 nan 8.370 nan 0.000 0.520 515 C N 1.130 120.434 119.300 0.007 0.000 2.349 515 C HA 0.401 4.861 4.460 -0.000 0.000 0.361 515 C C 0.666 175.662 174.990 0.011 0.000 1.189 515 C CA -1.010 58.015 59.018 0.011 0.000 2.155 515 C CB 1.539 29.289 27.740 0.016 0.000 2.336 515 C HN 0.021 nan 8.230 nan 0.000 0.540 516 K N 1.250 121.658 120.400 0.014 0.000 2.185 516 K HA 0.257 4.577 4.320 -0.000 0.000 0.271 516 K C -0.587 176.022 176.600 0.016 0.000 1.013 516 K CA -0.342 55.953 56.287 0.013 0.000 0.943 516 K CB 0.433 32.940 32.500 0.013 0.000 0.998 516 K HN 0.566 nan 8.250 nan 0.000 0.468 517 D N 0.738 121.146 120.400 0.015 0.000 2.455 517 D HA 0.077 4.717 4.640 -0.000 0.000 0.241 517 D C 1.293 177.604 176.300 0.019 0.000 1.138 517 D CA 1.180 55.190 54.000 0.017 0.000 0.877 517 D CB 1.063 41.871 40.800 0.014 0.000 1.187 517 D HN 0.817 nan 8.370 nan 0.000 0.451 518 G N 1.977 110.791 108.800 0.024 0.000 2.217 518 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 518 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 518 G C 0.425 175.341 174.900 0.027 0.000 0.990 518 G CA 0.237 45.352 45.100 0.024 0.000 0.627 518 G HN 0.605 nan 8.290 nan 0.000 0.522 519 Q N 0.962 120.780 119.800 0.030 0.000 2.314 519 Q HA 0.449 4.789 4.340 -0.000 0.000 0.258 519 Q C 0.417 176.445 176.000 0.046 0.000 0.954 519 Q CA -0.328 55.495 55.803 0.033 0.000 0.890 519 Q CB 0.438 29.195 28.738 0.031 0.000 1.210 519 Q HN 0.380 nan 8.270 nan 0.000 0.410 520 K N 4.608 125.033 120.400 0.042 0.000 2.322 520 K HA 0.299 4.619 4.320 -0.000 0.000 0.283 520 K C -1.197 175.444 176.600 0.068 0.000 1.042 520 K CA -0.150 56.167 56.287 0.050 0.000 0.958 520 K CB 0.375 32.894 32.500 0.032 0.000 0.984 520 K HN 0.570 nan 8.250 nan 0.000 0.473 521 L N 3.824 125.112 121.223 0.108 0.000 2.370 521 L HA 0.578 4.918 4.340 -0.000 0.000 0.266 521 L C -0.422 176.545 176.870 0.161 0.000 1.002 521 L CA -1.099 53.840 54.840 0.166 0.000 0.818 521 L CB 2.124 44.342 42.059 0.264 0.000 1.325 521 L HN 0.615 nan 8.230 nan 0.000 0.418 522 R N 2.336 122.930 120.500 0.156 0.000 2.513 522 R HA 0.745 5.084 4.340 -0.000 0.000 0.301 522 R C -1.798 174.606 176.300 0.175 0.000 0.968 522 R CA -0.372 55.753 56.100 0.041 0.000 0.872 522 R CB 1.448 31.753 30.300 0.008 0.000 1.177 522 R HN 0.568 nan 8.270 nan 0.000 0.444 523 F N 1.866 121.851 119.950 0.057 0.000 2.686 523 F HA 0.537 5.064 4.527 -0.000 0.000 0.311 523 F C -2.119 173.745 175.800 0.107 0.000 1.128 523 F CA -1.440 56.618 58.000 0.096 0.000 0.946 523 F CB 0.926 39.981 39.000 0.093 0.000 1.336 523 F HN 0.290 nan 8.300 nan 0.000 0.457 524 L N 1.658 123.097 121.223 0.359 0.000 2.317 524 L HA 0.995 5.335 4.340 -0.000 0.000 0.281 524 L C -0.309 176.847 176.870 0.476 0.000 1.024 524 L CA -0.213 54.770 54.840 0.238 0.000 0.810 524 L CB 1.495 43.524 42.059 -0.049 0.000 1.240 524 L HN 1.065 nan 8.230 nan 0.000 0.427 525 G N 2.430 111.457 108.800 0.378 0.000 2.690 525 G HA2 0.472 4.432 3.960 -0.000 0.000 0.293 525 G HA3 0.472 4.432 3.960 -0.000 0.000 0.293 525 G C -1.888 172.840 174.900 -0.286 0.000 1.399 525 G CA -0.548 44.668 45.100 0.193 0.000 0.890 525 G HN 0.780 nan 8.290 nan 0.000 0.485 526 C N 1.420 120.239 119.300 -0.802 0.000 2.295 526 C HA 0.616 5.076 4.460 -0.000 0.000 0.331 526 C C 0.618 175.307 174.990 -0.501 0.000 1.280 526 C CA -0.424 57.907 59.018 -1.144 0.000 1.746 526 C CB -0.137 26.657 27.740 -1.576 0.000 2.328 526 C HN 0.588 nan 8.230 nan 0.000 0.521 527 V N 7.451 127.130 119.914 -0.391 0.000 2.458 527 V HA 0.040 4.160 4.120 -0.000 0.000 0.287 527 V C 0.886 176.818 176.094 -0.269 0.000 1.009 527 V CA 0.720 62.867 62.300 -0.254 0.000 1.091 527 V CB 0.921 32.616 31.823 -0.213 0.000 0.960 527 V HN 1.009 nan 8.190 nan 0.000 0.476 528 Q N 4.102 123.787 119.800 -0.192 0.000 2.390 528 Q HA 0.148 4.487 4.340 -0.000 0.000 0.216 528 Q C 0.611 176.525 176.000 -0.143 0.000 0.916 528 Q CA 0.934 56.626 55.803 -0.186 0.000 0.911 528 Q CB 0.695 29.371 28.738 -0.102 0.000 1.035 528 Q HN 0.969 nan 8.270 nan 0.000 0.541 529 S N -1.321 114.336 115.700 -0.071 0.000 2.578 529 S HA 0.485 4.955 4.470 -0.000 0.000 0.272 529 S C -1.874 172.784 174.600 0.096 0.000 1.145 529 S CA -0.836 57.358 58.200 -0.009 0.000 0.835 529 S CB 0.820 64.012 63.200 -0.014 0.000 1.104 529 S HN 0.162 nan 8.310 nan 0.000 0.458 530 Y N 2.037 122.301 120.300 -0.059 0.000 2.359 530 Y HA 0.588 5.138 4.550 -0.000 0.000 0.336 530 Y C -1.127 174.753 175.900 -0.033 0.000 1.098 530 Y CA -0.683 57.391 58.100 -0.044 0.000 1.272 530 Y CB 0.668 39.101 38.460 -0.046 0.000 1.112 530 Y HN 1.070 nan 8.280 nan 0.000 0.481 531 K N 2.485 122.795 120.400 -0.150 0.000 2.527 531 K HA 0.510 4.829 4.320 -0.000 0.000 0.260 531 K C -0.621 175.874 176.600 -0.175 0.000 0.937 531 K CA -1.026 55.130 56.287 -0.218 0.000 0.826 531 K CB 1.531 33.967 32.500 -0.107 0.000 1.359 531 K HN 0.555 nan 8.250 nan 0.000 0.434 532 N N 0.855 119.446 118.700 -0.181 0.000 2.716 532 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 532 N C 0.469 175.926 175.510 -0.088 0.000 1.033 532 N CA 0.597 53.578 53.050 -0.114 0.000 0.727 532 N CB -1.028 37.418 38.487 -0.067 0.000 0.950 532 N HN 1.109 nan 8.380 nan 0.000 0.541 533 G N -1.040 107.683 108.800 -0.128 0.000 2.168 533 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 533 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 533 G C 0.018 174.948 174.900 0.049 0.000 0.977 533 G CA 0.470 45.554 45.100 -0.027 0.000 0.659 533 G HN 0.442 nan 8.290 nan 0.000 0.533 534 I N 0.751 121.343 120.570 0.036 0.000 2.389 534 I HA 0.476 4.645 4.170 -0.000 0.000 0.288 534 I C 0.168 176.385 176.117 0.167 0.000 0.999 534 I CA -1.159 60.191 61.300 0.084 0.000 1.129 534 I CB 1.495 39.517 38.000 0.037 0.000 1.288 534 I HN 0.101 nan 8.210 nan 0.000 0.444 535 L N 7.150 128.484 121.223 0.185 0.000 2.272 535 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 535 L C 0.017 176.935 176.870 0.081 0.000 1.032 535 L CA -0.669 54.273 54.840 0.170 0.000 0.810 535 L CB 1.044 43.148 42.059 0.074 0.000 1.205 535 L HN 0.615 nan 8.230 nan 0.000 0.422 536 R N 5.738 126.269 120.500 0.051 0.000 2.229 536 R HA 0.581 4.921 4.340 -0.000 0.000 0.332 536 R C -1.494 174.798 176.300 -0.012 0.000 0.989 536 R CA -0.465 55.647 56.100 0.020 0.000 0.842 536 R CB 0.828 31.131 30.300 0.006 0.000 1.119 536 R HN 0.654 nan 8.270 nan 0.000 0.456 537 L N 6.732 127.959 121.223 0.005 0.000 2.334 537 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 537 L C -0.028 176.828 176.870 -0.024 0.000 1.013 537 L CA -1.094 53.734 54.840 -0.020 0.000 0.816 537 L CB 1.819 43.920 42.059 0.069 0.000 1.278 537 L HN 0.647 nan 8.230 nan 0.000 0.431 538 I N -1.484 119.038 120.570 -0.080 0.000 3.042 538 I HA 0.720 4.889 4.170 -0.000 0.000 0.310 538 I C -1.566 174.538 176.117 -0.021 0.000 1.117 538 I CA -0.629 60.647 61.300 -0.040 0.000 1.003 538 I CB 2.592 40.569 38.000 -0.039 0.000 1.228 538 I HN 0.412 nan 8.210 nan 0.000 0.443 539 D N 2.583 123.032 120.400 0.083 0.000 2.365 539 D HA 0.520 5.160 4.640 -0.000 0.000 0.235 539 D C 0.247 176.641 176.300 0.157 0.000 1.368 539 D CA 1.111 55.244 54.000 0.221 0.000 1.001 539 D CB 1.300 42.289 40.800 0.315 0.000 1.364 539 D HN 1.198 nan 8.370 nan 0.000 0.577 540 G N 2.874 111.767 108.800 0.154 0.000 2.561 540 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.289 540 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.289 540 G C 1.029 175.964 174.900 0.058 0.000 1.169 540 G CA 0.636 45.792 45.100 0.095 0.000 0.980 540 G HN 1.144 nan 8.290 nan 0.000 0.550 541 S N 0.060 115.782 115.700 0.037 0.000 2.593 541 S HA 0.476 4.946 4.470 -0.000 0.000 0.217 541 S C 1.096 175.706 174.600 0.018 0.000 0.966 541 S CA 1.072 59.286 58.200 0.023 0.000 0.914 541 S CB -0.126 63.082 63.200 0.012 0.000 0.776 541 S HN 2.017 nan 8.310 nan 0.000 0.523 542 S N 1.638 117.353 115.700 0.025 0.000 2.654 542 S HA 0.786 5.256 4.470 -0.000 0.000 0.283 542 S C -0.163 174.443 174.600 0.011 0.000 1.180 542 S CA -0.238 57.971 58.200 0.015 0.000 1.021 542 S CB 1.497 64.709 63.200 0.020 0.000 1.018 542 S HN 0.714 nan 8.310 nan 0.000 0.532 543 S N -0.263 115.432 115.700 -0.008 0.000 2.596 543 S HA 0.808 5.278 4.470 -0.000 0.000 0.270 543 S C -1.175 173.404 174.600 -0.035 0.000 1.155 543 S CA -0.721 57.471 58.200 -0.014 0.000 0.827 543 S CB 1.275 64.469 63.200 -0.009 0.000 1.130 543 S HN 1.735 nan 8.310 nan 0.000 0.467 544 V N 0.569 120.465 119.914 -0.029 0.000 2.969 544 V HA 0.681 4.800 4.120 -0.000 0.000 0.304 544 V C -1.186 174.916 176.094 0.014 0.000 1.192 544 V CA -0.188 62.090 62.300 -0.037 0.000 0.962 544 V CB 2.265 34.013 31.823 -0.125 0.000 1.045 544 V HN 1.147 nan 8.190 nan 0.000 0.428 545 T N 5.491 120.058 114.554 0.020 0.000 2.744 545 T HA 0.439 4.789 4.350 -0.000 0.000 0.291 545 T C -0.461 174.281 174.700 0.070 0.000 0.957 545 T CA -0.069 62.056 62.100 0.041 0.000 1.002 545 T CB 0.262 69.146 68.868 0.027 0.000 0.919 545 T HN 0.814 nan 8.240 nan 0.000 0.468 546 C N 3.729 123.083 119.300 0.090 0.000 2.298 546 C HA 0.399 4.859 4.460 -0.000 0.000 0.323 546 C C 0.479 175.522 174.990 0.089 0.000 1.284 546 C CA -1.265 57.819 59.018 0.109 0.000 1.577 546 C CB 0.481 28.299 27.740 0.131 0.000 2.249 546 C HN 0.776 nan 8.230 nan 0.000 0.497 547 D N 2.273 122.720 120.400 0.077 0.000 2.339 547 D HA 0.229 4.868 4.640 -0.000 0.000 0.241 547 D C 0.633 176.973 176.300 0.067 0.000 1.183 547 D CA -0.004 54.036 54.000 0.067 0.000 0.859 547 D CB 1.231 42.062 40.800 0.051 0.000 1.067 547 D HN 0.516 nan 8.370 nan 0.000 0.484 548 V N 1.358 121.325 119.914 0.090 0.000 3.176 548 V HA 0.132 4.252 4.120 -0.000 0.000 0.332 548 V C 1.622 177.769 176.094 0.088 0.000 1.414 548 V CA -0.218 62.132 62.300 0.084 0.000 1.133 548 V CB -0.134 31.748 31.823 0.098 0.000 1.088 548 V HN 0.371 nan 8.190 nan 0.000 0.473 549 T N 2.423 117.019 114.554 0.069 0.000 2.699 549 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 549 T C 1.868 176.591 174.700 0.038 0.000 1.036 549 T CA 2.409 64.538 62.100 0.049 0.000 1.147 549 T CB -0.257 68.629 68.868 0.029 0.000 0.862 549 T HN 0.836 nan 8.240 nan 0.000 0.446 550 V N -1.033 118.901 119.914 0.032 0.000 3.406 550 V HA 0.342 4.462 4.120 -0.000 0.000 0.263 550 V C 1.351 177.458 176.094 0.022 0.000 1.172 550 V CA 0.196 62.510 62.300 0.023 0.000 1.140 550 V CB -0.058 31.776 31.823 0.017 0.000 0.784 550 V HN 0.259 nan 8.190 nan 0.000 0.467 551 V N 1.911 121.841 119.914 0.026 0.000 2.699 551 V HA 0.483 4.603 4.120 -0.000 0.000 0.311 551 V C -0.136 175.973 176.094 0.026 0.000 1.160 551 V CA -0.615 61.695 62.300 0.017 0.000 1.313 551 V CB 0.511 32.335 31.823 0.002 0.000 1.553 551 V HN 0.416 nan 8.190 nan 0.000 0.630 552 L N 4.560 125.811 121.223 0.046 0.000 2.500 552 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 552 L C -1.674 175.220 176.870 0.040 0.000 1.149 552 L CA -0.578 54.307 54.840 0.074 0.000 0.897 552 L CB 0.040 42.150 42.059 0.085 0.000 1.178 552 L HN 0.372 nan 8.230 nan 0.000 0.473 553 P HA 0.060 nan 4.420 nan 0.000 0.269 553 P C -0.144 177.163 177.300 0.012 0.000 1.209 553 P CA -0.223 62.870 63.100 -0.011 0.000 0.776 553 P CB 0.458 32.120 31.700 -0.063 0.000 0.876 554 D N 0.615 121.017 120.400 0.003 0.000 2.319 554 D HA 0.040 4.680 4.640 -0.000 0.000 0.230 554 D C 0.045 176.349 176.300 0.007 0.000 1.094 554 D CA -0.033 53.973 54.000 0.009 0.000 0.856 554 D CB -0.495 40.308 40.800 0.005 0.000 0.915 554 D HN 0.133 nan 8.370 nan 0.000 0.517 555 V N -3.900 116.015 119.914 0.002 0.000 2.925 555 V HA 0.599 4.719 4.120 -0.000 0.000 0.311 555 V C -0.045 176.049 176.094 0.000 0.000 1.104 555 V CA -1.147 61.153 62.300 0.000 0.000 0.954 555 V CB 1.621 33.438 31.823 -0.010 0.000 1.022 555 V HN -0.054 nan 8.190 nan 0.000 0.427 556 S N 3.220 118.927 115.700 0.011 0.000 2.568 556 S HA 0.533 5.003 4.470 -0.000 0.000 0.282 556 S C -0.036 174.555 174.600 -0.015 0.000 1.338 556 S CA -0.104 58.108 58.200 0.021 0.000 1.045 556 S CB 0.212 63.429 63.200 0.028 0.000 0.873 556 S HN 0.632 nan 8.310 nan 0.000 0.516 557 I N 2.300 122.850 120.570 -0.033 0.000 2.359 557 I HA 0.266 4.436 4.170 -0.000 0.000 0.294 557 I C 0.304 176.394 176.117 -0.046 0.000 0.987 557 I CA -0.387 60.857 61.300 -0.093 0.000 1.225 557 I CB 1.437 39.286 38.000 -0.252 0.000 1.366 557 I HN 0.561 nan 8.210 nan 0.000 0.466 558 Q N 6.209 125.983 119.800 -0.044 0.000 2.241 558 Q HA 0.236 4.576 4.340 -0.000 0.000 0.254 558 Q C -0.273 175.693 176.000 -0.057 0.000 0.917 558 Q CA -0.717 55.071 55.803 -0.026 0.000 0.919 558 Q CB 1.413 30.152 28.738 0.000 0.000 1.237 558 Q HN 0.429 nan 8.270 nan 0.000 0.434 559 K N 2.380 122.736 120.400 -0.074 0.000 2.489 559 K HA -0.127 4.192 4.320 -0.000 0.000 0.278 559 K C -0.617 175.896 176.600 -0.144 0.000 1.000 559 K CA 0.359 56.529 56.287 -0.194 0.000 1.012 559 K CB 0.235 32.584 32.500 -0.251 0.000 0.903 559 K HN 0.855 nan 8.250 nan 0.000 0.485 560 H N -0.738 118.260 119.070 -0.120 0.000 3.642 560 H HA -0.183 4.372 4.556 -0.000 0.000 0.185 560 H C -0.398 174.810 175.328 -0.200 0.000 0.992 560 H CA 1.434 57.382 56.048 -0.166 0.000 1.216 560 H CB -1.580 28.142 29.762 -0.067 0.000 1.055 560 H HN 0.845 nan 8.280 nan 0.000 0.351 561 E N 0.199 120.354 120.200 -0.074 0.000 2.349 561 E HA 0.292 4.642 4.350 -0.000 0.000 0.265 561 E C -0.466 176.046 176.600 -0.148 0.000 1.064 561 E CA -0.679 55.708 56.400 -0.021 0.000 0.886 561 E CB 0.832 30.533 29.700 0.002 0.000 1.036 561 E HN 0.158 nan 8.360 nan 0.000 0.413 562 W N 2.111 123.403 121.300 -0.015 0.000 2.390 562 W HA 0.433 5.093 4.660 -0.001 0.000 0.312 562 W C -0.634 175.845 176.519 -0.067 0.000 1.123 562 W CA -0.512 56.811 57.345 -0.036 0.000 1.202 562 W CB 0.987 30.418 29.460 -0.049 0.000 1.251 562 W HN 0.341 nan 8.180 nan 0.000 0.511 563 L N 3.742 125.032 121.223 0.112 0.000 2.381 563 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 563 L C -0.231 176.628 176.870 -0.018 0.000 0.997 563 L CA -1.178 53.667 54.840 0.009 0.000 0.818 563 L CB 1.507 43.526 42.059 -0.066 0.000 1.310 563 L HN 0.324 nan 8.230 nan 0.000 0.416 564 N N 2.759 121.414 118.700 -0.074 0.000 2.438 564 N HA 0.526 5.266 4.740 -0.000 0.000 0.282 564 N C -0.983 174.399 175.510 -0.212 0.000 1.037 564 N CA -0.327 52.645 53.050 -0.130 0.000 0.942 564 N CB 2.073 40.500 38.487 -0.101 0.000 1.136 564 N HN 0.312 nan 8.380 nan 0.000 0.481 565 I N 2.103 122.437 120.570 -0.393 0.000 2.545 565 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 565 I C -0.330 175.492 176.117 -0.491 0.000 1.040 565 I CA -0.778 60.212 61.300 -0.516 0.000 1.068 565 I CB 1.887 39.342 38.000 -0.909 0.000 1.251 565 I HN 0.021 nan 8.210 nan 0.000 0.424 566 V N 4.688 124.440 119.914 -0.270 0.000 2.444 566 V HA 0.935 5.055 4.120 -0.000 0.000 0.294 566 V C 0.294 176.334 176.094 -0.090 0.000 1.022 566 V CA -0.234 61.975 62.300 -0.152 0.000 0.850 566 V CB 1.647 33.420 31.823 -0.083 0.000 0.992 566 V HN 1.030 nan 8.190 nan 0.000 0.426 567 G N 4.485 113.275 108.800 -0.016 0.000 2.606 567 G HA2 0.612 4.572 3.960 -0.000 0.000 0.300 567 G HA3 0.612 4.572 3.960 -0.000 0.000 0.300 567 G C -1.659 173.289 174.900 0.081 0.000 1.360 567 G CA -0.955 44.167 45.100 0.038 0.000 0.783 567 G HN 0.483 nan 8.290 nan 0.000 0.484 568 R N 0.173 120.718 120.500 0.076 0.000 2.562 568 R HA 0.409 4.749 4.340 -0.000 0.000 0.298 568 R C -0.340 176.007 176.300 0.078 0.000 0.961 568 R CA -0.866 55.276 56.100 0.070 0.000 0.881 568 R CB 2.473 32.800 30.300 0.045 0.000 1.159 568 R HN 0.501 nan 8.270 nan 0.000 0.450 569 K N 2.818 123.261 120.400 0.071 0.000 2.379 569 K HA -0.002 4.317 4.320 -0.000 0.000 0.284 569 K C 0.937 177.561 176.600 0.039 0.000 1.044 569 K CA 0.123 56.443 56.287 0.054 0.000 0.974 569 K CB 0.786 33.309 32.500 0.038 0.000 0.962 569 K HN 0.516 nan 8.250 nan 0.000 0.474 570 R N 2.923 123.445 120.500 0.036 0.000 2.075 570 R HA -0.034 4.306 4.340 -0.000 0.000 0.220 570 R C 0.036 176.347 176.300 0.019 0.000 1.118 570 R CA 1.133 57.249 56.100 0.027 0.000 0.986 570 R CB 0.302 30.618 30.300 0.028 0.000 0.884 570 R HN 0.898 nan 8.270 nan 0.000 0.439 571 Q N -0.826 118.983 119.800 0.016 0.000 2.841 571 Q HA 0.198 4.537 4.340 -0.000 0.000 0.309 571 Q C -1.761 174.241 176.000 0.004 0.000 0.868 571 Q CA -1.048 54.761 55.803 0.010 0.000 0.760 571 Q CB 0.506 29.249 28.738 0.008 0.000 1.454 571 Q HN -0.120 nan 8.270 nan 0.000 0.449 572 D N 0.413 120.813 120.400 -0.000 0.000 2.533 572 D HA 0.205 4.845 4.640 -0.000 0.000 0.236 572 D C 1.107 177.401 176.300 -0.009 0.000 1.137 572 D CA 2.562 56.558 54.000 -0.007 0.000 0.867 572 D CB 0.639 41.435 40.800 -0.006 0.000 1.170 572 D HN 0.907 nan 8.370 nan 0.000 0.474 573 G N 1.894 110.682 108.800 -0.021 0.000 2.189 573 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.267 573 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.267 573 G C 0.286 175.181 174.900 -0.010 0.000 0.975 573 G CA 0.095 45.181 45.100 -0.022 0.000 0.644 573 G HN 0.535 nan 8.290 nan 0.000 0.537 574 I N 0.699 121.270 120.570 0.001 0.000 2.569 574 I HA 0.667 4.837 4.170 -0.000 0.000 0.290 574 I C -0.851 175.291 176.117 0.041 0.000 1.088 574 I CA -0.827 60.487 61.300 0.023 0.000 1.047 574 I CB 2.084 40.098 38.000 0.023 0.000 1.237 574 I HN -0.091 nan 8.210 nan 0.000 0.421 575 V N 6.591 126.550 119.914 0.076 0.000 2.588 575 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 575 V C -0.538 175.618 176.094 0.104 0.000 1.042 575 V CA -0.821 61.550 62.300 0.118 0.000 0.877 575 V CB 2.121 34.088 31.823 0.239 0.000 0.996 575 V HN 0.570 nan 8.190 nan 0.000 0.425 576 D N 3.415 123.864 120.400 0.082 0.000 2.339 576 D HA 0.273 4.913 4.640 -0.000 0.000 0.241 576 D C -0.126 176.207 176.300 0.055 0.000 1.183 576 D CA 0.060 54.096 54.000 0.060 0.000 0.859 576 D CB 1.988 42.814 40.800 0.044 0.000 1.067 576 D HN 0.236 nan 8.370 nan 0.000 0.484 577 V N 4.052 123.993 119.914 0.045 0.000 2.637 577 V HA 0.051 4.171 4.120 -0.000 0.000 0.296 577 V C 1.561 177.656 176.094 0.002 0.000 1.046 577 V CA 0.100 62.409 62.300 0.015 0.000 1.066 577 V CB 1.328 33.150 31.823 -0.000 0.000 0.968 577 V HN 0.482 nan 8.190 nan 0.000 0.483 578 L N 4.341 125.556 121.223 -0.015 0.000 2.547 578 L HA 0.416 4.756 4.340 -0.000 0.000 0.218 578 L C 0.016 176.870 176.870 -0.028 0.000 1.048 578 L CA 0.484 55.316 54.840 -0.014 0.000 0.859 578 L CB 0.265 42.318 42.059 -0.009 0.000 1.128 578 L HN 0.396 nan 8.230 nan 0.000 0.483 579 L N 0.461 121.654 121.223 -0.049 0.000 2.445 579 L HA 0.556 4.896 4.340 -0.000 0.000 0.262 579 L C -1.226 175.593 176.870 -0.085 0.000 0.974 579 L CA -0.384 54.422 54.840 -0.058 0.000 0.822 579 L CB 3.067 45.094 42.059 -0.054 0.000 1.339 579 L HN -0.099 nan 8.230 nan 0.000 0.409 580 I N 2.616 123.140 120.570 -0.077 0.000 2.582 580 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 580 I C -0.745 175.326 176.117 -0.076 0.000 1.066 580 I CA -0.754 60.490 61.300 -0.093 0.000 1.053 580 I CB 2.153 40.096 38.000 -0.095 0.000 1.241 580 I HN 0.467 nan 8.210 nan 0.000 0.421 581 R N 2.649 123.102 120.500 -0.078 0.000 2.626 581 R HA 0.387 4.727 4.340 -0.000 0.000 0.274 581 R C -0.919 175.351 176.300 -0.051 0.000 1.031 581 R CA -0.817 55.249 56.100 -0.057 0.000 0.898 581 R CB 2.410 32.680 30.300 -0.050 0.000 1.222 581 R HN 0.697 nan 8.270 nan 0.000 0.455 582 S N 0.636 116.315 115.700 -0.036 0.000 2.549 582 S HA 0.346 4.816 4.470 -0.000 0.000 0.279 582 S C 0.522 175.116 174.600 -0.011 0.000 1.321 582 S CA 0.081 58.271 58.200 -0.018 0.000 1.054 582 S CB 0.713 63.907 63.200 -0.011 0.000 0.899 582 S HN 0.620 nan 8.310 nan 0.000 0.497 583 A N 4.928 127.756 122.820 0.012 0.000 2.713 583 A HA 0.398 4.718 4.320 -0.000 0.000 0.296 583 A C 0.372 177.959 177.584 0.005 0.000 1.255 583 A CA -0.441 51.588 52.037 -0.012 0.000 0.955 583 A CB -0.220 18.755 19.000 -0.042 0.000 1.149 583 A HN 0.880 nan 8.150 nan 0.000 0.538 584 V N 0.600 120.529 119.914 0.026 0.000 2.720 584 V HA 0.355 4.475 4.120 -0.000 0.000 0.307 584 V C 1.441 177.534 176.094 -0.001 0.000 1.071 584 V CA 2.056 64.376 62.300 0.033 0.000 1.199 584 V CB 0.343 32.184 31.823 0.030 0.000 0.900 584 V HN 1.708 nan 8.190 nan 0.000 0.494 585 G N 4.784 113.579 108.800 -0.007 0.000 2.184 585 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 585 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 585 G C 0.316 175.182 174.900 -0.057 0.000 0.975 585 G CA 0.344 45.428 45.100 -0.027 0.000 0.642 585 G HN 1.129 nan 8.290 nan 0.000 0.536 586 I N 0.999 121.512 120.570 -0.094 0.000 2.692 586 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 586 I C 0.498 176.531 176.117 -0.140 0.000 1.159 586 I CA -0.570 60.657 61.300 -0.122 0.000 1.423 586 I CB 0.448 38.331 38.000 -0.195 0.000 1.380 586 I HN 0.149 nan 8.210 nan 0.000 0.580 587 N N 7.623 126.275 118.700 -0.080 0.000 2.508 587 N HA 0.080 4.820 4.740 -0.000 0.000 0.253 587 N C 0.807 176.282 175.510 -0.058 0.000 1.145 587 N CA 0.090 53.102 53.050 -0.063 0.000 0.973 587 N CB 0.558 39.033 38.487 -0.019 0.000 1.305 587 N HN 0.710 nan 8.380 nan 0.000 0.506 588 L N 4.073 125.205 121.223 -0.150 0.000 2.013 588 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 588 L C -0.624 176.252 176.870 0.011 0.000 1.073 588 L CA 1.482 56.234 54.840 -0.146 0.000 0.753 588 L CB -1.251 40.609 42.059 -0.332 0.000 0.890 588 L HN 0.408 nan 8.230 nan 0.000 0.432 589 P HA -0.149 nan 4.420 nan 0.000 0.215 589 P C 1.401 178.725 177.300 0.041 0.000 1.153 589 P CA 1.272 64.382 63.100 0.017 0.000 0.853 589 P CB -0.058 31.640 31.700 -0.004 0.000 0.788 590 R N -1.723 118.801 120.500 0.040 0.000 2.090 590 R HA -0.120 4.220 4.340 -0.000 0.000 0.228 590 R C 2.428 178.764 176.300 0.060 0.000 1.110 590 R CA 1.204 57.327 56.100 0.038 0.000 0.973 590 R CB -1.378 28.939 30.300 0.028 0.000 0.869 590 R HN 0.314 nan 8.270 nan 0.000 0.440 591 Y N 3.090 123.378 120.300 -0.019 0.000 2.145 591 Y HA -0.281 4.269 4.550 -0.001 0.000 0.286 591 Y C 2.589 178.517 175.900 0.048 0.000 1.145 591 Y CA 2.103 60.197 58.100 -0.010 0.000 1.148 591 Y CB -0.115 38.320 38.460 -0.041 0.000 0.981 591 Y HN -0.013 nan 8.280 nan 0.000 0.507 592 R N 0.463 121.038 120.500 0.124 0.000 2.115 592 R HA -0.194 4.146 4.340 -0.000 0.000 0.230 592 R C 2.288 178.664 176.300 0.127 0.000 1.111 592 R CA 1.647 57.876 56.100 0.216 0.000 0.976 592 R CB -0.910 29.590 30.300 0.332 0.000 0.870 592 R HN 0.525 nan 8.270 nan 0.000 0.445 593 Q N 0.591 120.418 119.800 0.045 0.000 2.050 593 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 593 Q C 1.903 177.893 176.000 -0.018 0.000 0.980 593 Q CA 1.649 57.465 55.803 0.023 0.000 0.840 593 Q CB 0.061 28.804 28.738 0.009 0.000 0.898 593 Q HN 0.341 nan 8.270 nan 0.000 0.424 594 M N -0.242 119.308 119.600 -0.083 0.000 2.254 594 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 594 M C 2.217 178.410 176.300 -0.178 0.000 1.066 594 M CA 0.747 55.977 55.300 -0.117 0.000 1.123 594 M CB -0.781 31.746 32.600 -0.123 0.000 1.388 594 M HN 0.122 nan 8.290 nan 0.000 0.425 595 V N -0.199 119.525 119.914 -0.316 0.000 2.343 595 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 595 V C 2.492 178.482 176.094 -0.173 0.000 1.051 595 V CA 1.821 63.875 62.300 -0.409 0.000 1.036 595 V CB -0.822 30.481 31.823 -0.866 0.000 0.654 595 V HN 0.423 nan 8.190 nan 0.000 0.451 596 S N -0.736 114.988 115.700 0.041 0.000 2.356 596 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 596 S C 2.014 176.638 174.600 0.039 0.000 1.032 596 S CA 1.206 59.490 58.200 0.140 0.000 1.005 596 S CB -0.283 63.026 63.200 0.181 0.000 0.867 596 S HN 0.567 nan 8.310 nan 0.000 0.449 597 E N 1.324 121.526 120.200 0.003 0.000 2.077 597 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 597 E C 2.185 178.772 176.600 -0.021 0.000 0.989 597 E CA 0.860 57.255 56.400 -0.009 0.000 0.800 597 E CB -0.254 29.435 29.700 -0.018 0.000 0.746 597 E HN 0.440 nan 8.360 nan 0.000 0.452 598 R N 0.428 120.901 120.500 -0.045 0.000 2.120 598 R HA -0.103 4.236 4.340 -0.000 0.000 0.234 598 R C 2.350 178.630 176.300 -0.033 0.000 1.123 598 R CA 1.041 57.113 56.100 -0.047 0.000 0.975 598 R CB -0.116 30.139 30.300 -0.075 0.000 0.866 598 R HN 0.310 nan 8.270 nan 0.000 0.446 599 Q N 0.058 119.843 119.800 -0.026 0.000 2.245 599 Q HA -0.066 4.273 4.340 -0.000 0.000 0.201 599 Q C 1.583 177.587 176.000 0.006 0.000 0.955 599 Q CA 1.019 56.818 55.803 -0.006 0.000 0.870 599 Q CB 0.235 28.982 28.738 0.015 0.000 0.945 599 Q HN 0.282 nan 8.270 nan 0.000 0.461 600 K N -0.450 119.955 120.400 0.008 0.000 2.262 600 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 600 K C 0.434 177.035 176.600 0.002 0.000 1.049 600 K CA 0.120 56.412 56.287 0.009 0.000 0.979 600 K CB 0.525 33.033 32.500 0.013 0.000 0.773 600 K HN 0.063 nan 8.250 nan 0.000 0.474 601 C N 2.561 121.859 119.300 -0.003 0.000 2.388 601 C HA 0.274 4.734 4.460 -0.000 0.000 0.362 601 C C 0.526 175.512 174.990 -0.006 0.000 1.266 601 C CA -1.343 57.672 59.018 -0.005 0.000 2.028 601 C CB 0.305 28.040 27.740 -0.008 0.000 2.440 601 C HN 0.344 nan 8.230 nan 0.000 0.547 602 D N 0.000 120.398 120.400 -0.004 0.000 6.856 602 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 602 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 602 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 602 D HN 0.000 nan 8.370 nan 0.000 0.683