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 3ejh_1_B DATA FIRST_RESID 516 DATA SEQUENCE DQcIVDDITY NVQDTFHKKH EEGHMLNcTc FGQGRGRWKc DPVDQcQDSE DATA SEQUENCE TGTFYQIGDS WEKYVHGVRY QcYcYGRGIG EWHcQPL 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 516 D HA 0.000 nan 4.640 nan 0.000 0.175 516 D C 0.000 176.331 176.300 0.051 0.000 2.045 516 D CA 0.000 54.028 54.000 0.047 0.000 0.868 516 D CB 0.000 40.838 40.800 0.063 0.000 0.688 517 Q N 0.177 120.012 119.800 0.059 0.000 2.418 517 Q HA 0.578 4.920 4.340 0.004 0.000 0.282 517 Q C -1.150 174.907 176.000 0.094 0.000 1.044 517 Q CA -0.780 55.059 55.803 0.059 0.000 0.813 517 Q CB 2.360 31.107 28.738 0.015 0.000 1.428 517 Q HN 0.527 nan 8.270 nan 0.000 0.402 518 c N 1.762 120.434 118.600 0.119 0.000 2.365 518 c HA 0.661 5.233 4.570 0.004 0.000 0.351 518 c C 0.012 174.125 174.090 0.038 0.000 1.240 518 c CA -0.422 56.000 56.329 0.155 0.000 2.062 518 c CB -0.281 42.367 42.510 0.229 0.000 2.387 518 c HN 0.584 nan 8.230 nan 0.000 0.537 519 I N 2.905 123.481 120.570 0.010 0.000 2.466 519 I HA 0.362 4.535 4.170 0.004 0.000 0.289 519 I C 0.268 176.283 176.117 -0.170 0.000 1.026 519 I CA -0.106 61.133 61.300 -0.100 0.000 1.078 519 I CB 1.611 39.573 38.000 -0.063 0.000 1.249 519 I HN 0.513 nan 8.210 nan 0.000 0.429 520 V N 3.306 123.045 119.914 -0.291 0.000 3.405 520 V HA 0.139 4.261 4.120 0.004 0.000 0.211 520 V C 0.210 176.165 176.094 -0.233 0.000 1.151 520 V CA 0.346 62.380 62.300 -0.444 0.000 1.323 520 V CB 0.158 31.568 31.823 -0.687 0.000 1.357 520 V HN 0.626 nan 8.190 nan 0.000 0.506 521 D N 1.153 121.433 120.400 -0.199 0.000 2.973 521 D HA 0.198 4.841 4.640 0.004 0.000 0.263 521 D C -0.157 176.065 176.300 -0.130 0.000 1.266 521 D CA 0.167 54.092 54.000 -0.125 0.000 0.975 521 D CB 0.171 40.913 40.800 -0.096 0.000 1.032 521 D HN 0.360 nan 8.370 nan 0.000 0.510 522 D N 0.063 120.385 120.400 -0.131 0.000 3.059 522 D HA -0.191 4.451 4.640 0.004 0.000 0.213 522 D C 0.231 176.412 176.300 -0.198 0.000 1.144 522 D CA 0.790 54.711 54.000 -0.133 0.000 0.975 522 D CB -0.715 40.026 40.800 -0.099 0.000 1.125 522 D HN 0.461 nan 8.370 nan 0.000 0.412 523 I N 0.921 121.321 120.570 -0.282 0.000 2.385 523 I HA 0.146 4.318 4.170 0.004 0.000 0.294 523 I C 0.754 176.480 176.117 -0.652 0.000 0.988 523 I CA -0.161 60.857 61.300 -0.470 0.000 1.265 523 I CB 1.742 39.411 38.000 -0.552 0.000 1.388 523 I HN -0.292 nan 8.210 nan 0.000 0.480 524 T N 5.446 119.613 114.554 -0.645 0.000 2.767 524 T HA 0.484 4.836 4.350 0.004 0.000 0.284 524 T C -0.846 173.432 174.700 -0.703 0.000 0.973 524 T CA -0.212 61.579 62.100 -0.515 0.000 0.996 524 T CB 0.393 69.093 68.868 -0.280 0.000 0.927 524 T HN 0.179 nan 8.240 nan 0.000 0.456 525 Y N 1.838 121.996 120.300 -0.235 0.000 2.485 525 Y HA 0.448 4.999 4.550 0.002 0.000 0.345 525 Y C 0.627 176.465 175.900 -0.103 0.000 0.998 525 Y CA -1.338 56.634 58.100 -0.213 0.000 1.059 525 Y CB 1.276 39.539 38.460 -0.329 0.000 1.234 525 Y HN 0.464 nan 8.280 nan 0.000 0.461 526 N N 0.266 119.026 118.700 0.099 0.000 2.513 526 N HA 0.234 4.976 4.740 0.004 0.000 0.274 526 N C -0.760 174.794 175.510 0.074 0.000 1.189 526 N CA -0.483 52.605 53.050 0.062 0.000 0.975 526 N CB 1.117 39.626 38.487 0.037 0.000 1.157 526 N HN 0.316 nan 8.380 nan 0.000 0.465 527 V N 2.553 122.502 119.914 0.059 0.000 2.617 527 V HA -0.090 4.032 4.120 0.004 0.000 0.304 527 V C 1.028 177.131 176.094 0.015 0.000 1.040 527 V CA 0.776 63.106 62.300 0.051 0.000 1.149 527 V CB -0.107 31.753 31.823 0.061 0.000 0.914 527 V HN 0.752 nan 8.190 nan 0.000 0.487 528 Q N 0.319 120.097 119.800 -0.037 0.000 2.360 528 Q HA -0.173 4.170 4.340 0.004 0.000 0.192 528 Q C 0.087 176.044 176.000 -0.071 0.000 0.615 528 Q CA 1.161 56.916 55.803 -0.081 0.000 1.355 528 Q CB -0.780 27.938 28.738 -0.033 0.000 1.324 528 Q HN 0.883 nan 8.270 nan 0.000 0.885 529 D N 1.372 121.761 120.400 -0.019 0.000 2.382 529 D HA 0.190 4.833 4.640 0.004 0.000 0.240 529 D C 0.544 176.828 176.300 -0.025 0.000 1.146 529 D CA 1.060 55.073 54.000 0.022 0.000 0.897 529 D CB 0.773 41.645 40.800 0.120 0.000 1.197 529 D HN 0.232 nan 8.370 nan 0.000 0.432 530 T N -1.274 113.266 114.554 -0.022 0.000 2.908 530 T HA 0.806 5.159 4.350 0.004 0.000 0.290 530 T C -0.462 174.224 174.700 -0.024 0.000 1.034 530 T CA -0.879 61.145 62.100 -0.128 0.000 1.010 530 T CB 1.100 69.850 68.868 -0.197 0.000 1.068 530 T HN 0.343 nan 8.240 nan 0.000 0.481 531 F N -1.745 117.958 119.950 -0.412 0.000 2.741 531 F HA 0.708 5.237 4.527 0.003 0.000 0.311 531 F C -1.224 174.315 175.800 -0.435 0.000 1.149 531 F CA -1.475 56.308 58.000 -0.361 0.000 0.930 531 F CB 0.555 39.282 39.000 -0.456 0.000 1.312 531 F HN 0.724 nan 8.300 nan 0.000 0.450 532 H N 0.428 119.508 119.070 0.017 0.000 2.525 532 H HA 0.743 5.302 4.556 0.005 0.000 0.340 532 H C -0.978 174.373 175.328 0.037 0.000 1.168 532 H CA -0.877 55.133 56.048 -0.062 0.000 1.247 532 H CB 1.912 31.654 29.762 -0.032 0.000 1.568 532 H HN 0.747 nan 8.280 nan 0.000 0.536 533 K N 1.273 121.725 120.400 0.087 0.000 2.543 533 K HA 0.257 4.579 4.320 0.004 0.000 0.255 533 K C -1.458 175.135 176.600 -0.013 0.000 0.934 533 K CA -0.873 55.448 56.287 0.057 0.000 0.810 533 K CB 1.726 34.252 32.500 0.044 0.000 1.315 533 K HN 0.516 nan 8.250 nan 0.000 0.433 534 K N 3.463 123.840 120.400 -0.038 0.000 2.258 534 K HA 0.099 4.422 4.320 0.004 0.000 0.284 534 K C -0.389 176.132 176.600 -0.131 0.000 1.051 534 K CA -0.588 55.640 56.287 -0.099 0.000 0.923 534 K CB 0.555 33.007 32.500 -0.080 0.000 1.046 534 K HN 0.575 nan 8.250 nan 0.000 0.474 535 H N 2.912 121.759 119.070 -0.371 0.000 2.757 535 H HA -0.058 4.500 4.556 0.004 0.000 0.370 535 H C 0.615 175.804 175.328 -0.231 0.000 1.172 535 H CA 0.886 56.707 56.048 -0.379 0.000 1.426 535 H CB 1.455 30.692 29.762 -0.874 0.000 1.438 535 H HN 0.897 nan 8.280 nan 0.000 0.612 536 E N 1.964 122.001 120.200 -0.273 0.000 2.153 536 E HA -0.157 4.195 4.350 0.004 0.000 0.194 536 E C 0.751 177.435 176.600 0.140 0.000 0.988 536 E CA 0.818 57.184 56.400 -0.055 0.000 0.811 536 E CB 0.287 29.920 29.700 -0.112 0.000 0.746 536 E HN 0.580 nan 8.360 nan 0.000 0.466 537 E N -0.933 119.515 120.200 0.414 0.000 2.511 537 E HA -0.015 4.337 4.350 0.004 0.000 0.196 537 E C 1.209 177.965 176.600 0.260 0.000 1.066 537 E CA 0.789 57.367 56.400 0.296 0.000 0.871 537 E CB 0.752 30.631 29.700 0.298 0.000 0.863 537 E HN 0.509 nan 8.360 nan 0.000 0.520 538 G N 1.556 110.425 108.800 0.115 0.000 2.278 538 G HA2 -0.203 3.759 3.960 0.004 0.000 0.210 538 G HA3 -0.203 3.759 3.960 0.004 0.000 0.210 538 G C 0.328 175.144 174.900 -0.140 0.000 1.000 538 G CA 0.097 45.254 45.100 0.095 0.000 0.635 538 G HN 0.473 nan 8.290 nan 0.000 0.495 539 H N 0.833 119.520 119.070 -0.639 0.000 2.551 539 H HA 0.734 5.292 4.556 0.004 0.000 0.358 539 H C 0.310 175.409 175.328 -0.381 0.000 1.151 539 H CA -0.579 54.870 56.048 -0.999 0.000 1.374 539 H CB 0.567 29.417 29.762 -1.520 0.000 1.473 539 H HN 0.063 nan 8.280 nan 0.000 0.574 540 M N 2.208 121.660 119.600 -0.246 0.000 2.274 540 M HA 0.321 4.804 4.480 0.004 0.000 0.344 540 M C -0.131 176.133 176.300 -0.060 0.000 1.161 540 M CA -0.463 54.756 55.300 -0.135 0.000 1.126 540 M CB 1.026 33.578 32.600 -0.080 0.000 1.522 540 M HN 0.563 nan 8.290 nan 0.000 0.461 541 L N 2.785 123.991 121.223 -0.027 0.000 2.341 541 L HA 0.545 4.887 4.340 0.004 0.000 0.267 541 L C -0.002 176.851 176.870 -0.028 0.000 1.009 541 L CA -0.985 53.849 54.840 -0.010 0.000 0.819 541 L CB 2.102 44.148 42.059 -0.021 0.000 1.323 541 L HN 0.695 nan 8.230 nan 0.000 0.425 542 N N 0.815 119.454 118.700 -0.102 0.000 2.362 542 N HA 0.565 5.308 4.740 0.004 0.000 0.298 542 N C -1.350 173.926 175.510 -0.391 0.000 1.048 542 N CA -0.450 52.407 53.050 -0.322 0.000 0.858 542 N CB 2.053 40.385 38.487 -0.258 0.000 1.218 542 N HN 0.519 nan 8.380 nan 0.000 0.488 543 c N 0.335 118.513 118.600 -0.704 0.000 2.889 543 c HA 0.736 5.309 4.570 0.004 0.000 0.307 543 c C -0.059 173.572 174.090 -0.764 0.000 1.251 543 c CA -0.495 55.362 56.329 -0.786 0.000 1.593 543 c CB 1.613 43.261 42.510 -1.437 0.000 2.104 543 c HN 0.771 nan 8.230 nan 0.000 0.476 544 T N 0.347 114.625 114.554 -0.461 0.000 2.876 544 T HA 0.375 4.727 4.350 0.004 0.000 0.289 544 T C -0.748 173.817 174.700 -0.226 0.000 1.014 544 T CA -0.260 61.563 62.100 -0.463 0.000 0.986 544 T CB 1.351 69.736 68.868 -0.806 0.000 1.021 544 T HN 0.886 nan 8.240 nan 0.000 0.458 545 c N 4.293 122.832 118.600 -0.101 0.000 2.281 545 c HA 0.508 5.080 4.570 0.004 0.000 0.336 545 c C 0.953 174.994 174.090 -0.081 0.000 1.217 545 c CA -0.593 55.783 56.329 0.079 0.000 1.730 545 c CB -2.364 40.226 42.510 0.133 0.000 2.338 545 c HN 0.950 nan 8.230 nan 0.000 0.521 546 F N 3.847 123.878 119.950 0.135 0.000 2.582 546 F HA 0.277 4.805 4.527 0.002 0.000 0.290 546 F C 2.159 178.005 175.800 0.077 0.000 1.115 546 F CA 1.206 59.254 58.000 0.081 0.000 1.445 546 F CB -0.329 38.702 39.000 0.052 0.000 1.126 546 F HN 0.863 nan 8.300 nan 0.000 0.574 547 G N 0.131 109.097 108.800 0.278 0.000 4.610 547 G HA2 -0.441 3.521 3.960 0.004 0.000 0.323 547 G HA3 -0.441 3.521 3.960 0.004 0.000 0.323 547 G C 0.635 175.622 174.900 0.145 0.000 1.377 547 G CA 0.420 45.631 45.100 0.185 0.000 1.023 547 G HN 0.291 nan 8.290 nan 0.000 0.755 548 Q N -0.175 119.699 119.800 0.123 0.000 2.461 548 Q HA -0.118 4.225 4.340 0.004 0.000 0.273 548 Q C 1.646 177.678 176.000 0.053 0.000 1.163 548 Q CA 1.722 57.571 55.803 0.076 0.000 0.929 548 Q CB -1.837 26.933 28.738 0.053 0.000 1.334 548 Q HN 2.770 nan 8.270 nan 0.000 0.499 549 G N -0.418 108.417 108.800 0.057 0.000 2.225 549 G HA2 -0.352 3.611 3.960 0.004 0.000 0.254 549 G HA3 -0.352 3.611 3.960 0.004 0.000 0.254 549 G C 0.521 175.449 174.900 0.046 0.000 0.988 549 G CA 0.409 45.535 45.100 0.043 0.000 0.625 549 G HN 0.366 nan 8.290 nan 0.000 0.527 550 R N -0.050 120.485 120.500 0.058 0.000 2.629 550 R HA 0.422 4.765 4.340 0.004 0.000 0.408 550 R C 1.421 177.778 176.300 0.095 0.000 1.057 550 R CA 0.267 56.402 56.100 0.059 0.000 1.119 550 R CB 0.650 30.971 30.300 0.034 0.000 1.403 550 R HN 1.254 nan 8.270 nan 0.000 0.576 551 G N 2.675 111.548 108.800 0.121 0.000 2.305 551 G HA2 -0.365 3.597 3.960 0.004 0.000 0.287 551 G HA3 -0.365 3.597 3.960 0.004 0.000 0.287 551 G C 0.052 175.110 174.900 0.263 0.000 1.036 551 G CA 0.453 45.663 45.100 0.183 0.000 0.887 551 G HN 0.350 nan 8.290 nan 0.000 0.505 552 R N 0.315 120.938 120.500 0.205 0.000 2.449 552 R HA 0.396 4.738 4.340 0.004 0.000 0.296 552 R C 0.745 177.258 176.300 0.355 0.000 1.047 552 R CA -0.196 56.009 56.100 0.176 0.000 1.018 552 R CB 0.176 30.534 30.300 0.096 0.000 0.962 552 R HN 0.546 nan 8.270 nan 0.000 0.428 553 W N 3.825 125.245 121.300 0.199 0.000 2.950 553 W HA 0.551 5.213 4.660 0.002 0.000 0.340 553 W C -1.597 175.041 176.519 0.199 0.000 1.139 553 W CA -1.257 56.229 57.345 0.235 0.000 1.188 553 W CB 0.782 30.380 29.460 0.231 0.000 1.426 553 W HN 0.437 nan 8.180 nan 0.000 0.531 554 K N 1.565 122.222 120.400 0.427 0.000 2.498 554 K HA 0.645 4.967 4.320 0.004 0.000 0.254 554 K C -1.892 174.828 176.600 0.201 0.000 0.933 554 K CA -0.259 56.159 56.287 0.219 0.000 0.806 554 K CB 2.255 34.869 32.500 0.189 0.000 1.301 554 K HN 0.655 nan 8.250 nan 0.000 0.432 555 c N 2.284 120.971 118.600 0.145 0.000 2.498 555 c HA 0.537 5.109 4.570 0.004 0.000 0.316 555 c C -1.188 172.926 174.090 0.041 0.000 1.209 555 c CA -0.882 55.478 56.329 0.052 0.000 1.518 555 c CB 1.246 43.828 42.510 0.119 0.000 2.147 555 c HN 0.790 nan 8.230 nan 0.000 0.483 556 D N 3.268 123.667 120.400 -0.001 0.000 2.198 556 D HA 0.457 5.100 4.640 0.004 0.000 0.247 556 D C -2.402 173.913 176.300 0.024 0.000 1.010 556 D CA -1.284 52.725 54.000 0.015 0.000 0.880 556 D CB 1.533 42.335 40.800 0.003 0.000 1.209 556 D HN 0.276 nan 8.370 nan 0.000 0.451 557 P HA 0.024 nan 4.420 nan 0.000 0.271 557 P C -0.055 177.260 177.300 0.025 0.000 1.220 557 P CA -0.255 62.877 63.100 0.055 0.000 0.768 557 P CB 0.647 32.350 31.700 0.006 0.000 0.848 558 V N 3.211 123.143 119.914 0.030 0.000 2.811 558 V HA -0.006 4.116 4.120 0.004 0.000 0.302 558 V C 1.041 177.150 176.094 0.026 0.000 1.063 558 V CA 0.039 62.358 62.300 0.032 0.000 1.088 558 V CB 0.130 31.979 31.823 0.043 0.000 0.982 558 V HN 0.551 nan 8.190 nan 0.000 0.485 559 D N 4.044 124.467 120.400 0.037 0.000 2.434 559 D HA 0.282 4.924 4.640 0.004 0.000 0.252 559 D C -0.015 176.319 176.300 0.056 0.000 1.185 559 D CA 0.449 54.479 54.000 0.051 0.000 0.886 559 D CB 0.254 41.091 40.800 0.061 0.000 1.148 559 D HN 0.735 nan 8.370 nan 0.000 0.483 560 Q N 1.554 121.399 119.800 0.075 0.000 2.738 560 Q HA 0.451 4.794 4.340 0.004 0.000 0.301 560 Q C -1.559 174.523 176.000 0.136 0.000 0.901 560 Q CA -1.001 54.851 55.803 0.083 0.000 0.756 560 Q CB 0.327 29.096 28.738 0.052 0.000 1.463 560 Q HN 0.406 nan 8.270 nan 0.000 0.432 561 c N 0.648 119.312 118.600 0.107 0.000 2.435 561 c HA 0.638 5.211 4.570 0.004 0.000 0.333 561 c C -0.623 173.405 174.090 -0.103 0.000 1.202 561 c CA -0.327 56.035 56.329 0.054 0.000 1.830 561 c CB 1.324 43.835 42.510 0.002 0.000 2.326 561 c HN 0.777 nan 8.230 nan 0.000 0.507 562 Q N 1.862 121.547 119.800 -0.193 0.000 2.325 562 Q HA 0.213 4.555 4.340 0.004 0.000 0.270 562 Q C -0.979 174.690 176.000 -0.553 0.000 1.020 562 Q CA -0.241 55.293 55.803 -0.449 0.000 0.785 562 Q CB 1.141 29.640 28.738 -0.398 0.000 1.259 562 Q HN 0.821 nan 8.270 nan 0.000 0.452 563 D N 2.366 122.370 120.400 -0.660 0.000 2.358 563 D HA -0.024 4.618 4.640 0.004 0.000 0.258 563 D C 0.771 176.958 176.300 -0.188 0.000 1.223 563 D CA 0.268 53.928 54.000 -0.567 0.000 0.886 563 D CB 1.195 41.823 40.800 -0.286 0.000 1.120 563 D HN 0.731 nan 8.370 nan 0.000 0.482 564 S N 3.610 119.378 115.700 0.114 0.000 2.440 564 S HA -0.179 4.293 4.470 0.004 0.000 0.238 564 S C 1.153 175.809 174.600 0.094 0.000 1.010 564 S CA 0.704 59.018 58.200 0.190 0.000 0.972 564 S CB 0.108 63.521 63.200 0.354 0.000 0.774 564 S HN 0.511 nan 8.310 nan 0.000 0.501 565 E N 1.799 122.051 120.200 0.086 0.000 2.065 565 E HA 0.012 4.365 4.350 0.004 0.000 0.191 565 E C 2.431 179.038 176.600 0.011 0.000 0.960 565 E CA 1.658 58.094 56.400 0.061 0.000 0.824 565 E CB -1.315 28.439 29.700 0.090 0.000 0.793 565 E HN 0.789 nan 8.360 nan 0.000 0.459 566 T N -2.065 112.482 114.554 -0.011 0.000 3.088 566 T HA 0.211 4.563 4.350 0.004 0.000 0.259 566 T C 1.631 176.252 174.700 -0.132 0.000 1.122 566 T CA 0.928 62.999 62.100 -0.049 0.000 1.095 566 T CB 0.001 68.846 68.868 -0.038 0.000 0.930 566 T HN 0.332 nan 8.240 nan 0.000 0.508 567 G N 1.203 109.884 108.800 -0.199 0.000 2.184 567 G HA2 -0.286 3.676 3.960 0.004 0.000 0.264 567 G HA3 -0.286 3.676 3.960 0.004 0.000 0.264 567 G C 0.285 174.846 174.900 -0.565 0.000 0.975 567 G CA 0.421 45.328 45.100 -0.322 0.000 0.642 567 G HN 0.726 nan 8.290 nan 0.000 0.536 568 T N 1.171 115.425 114.554 -0.500 0.000 2.930 568 T HA 0.477 4.829 4.350 0.004 0.000 0.306 568 T C 0.208 174.327 174.700 -0.968 0.000 1.045 568 T CA 0.244 61.956 62.100 -0.648 0.000 1.134 568 T CB 0.705 69.204 68.868 -0.614 0.000 0.961 568 T HN 0.201 nan 8.240 nan 0.000 0.545 569 F N 1.841 121.401 119.950 -0.650 0.000 2.385 569 F HA 0.509 5.039 4.527 0.005 0.000 0.336 569 F C -0.077 175.149 175.800 -0.957 0.000 1.100 569 F CA -0.653 56.989 58.000 -0.596 0.000 1.116 569 F CB 0.880 39.701 39.000 -0.298 0.000 1.166 569 F HN 0.483 nan 8.300 nan 0.000 0.511 570 Y N 1.004 121.106 120.300 -0.330 0.000 2.499 570 Y HA 0.391 4.943 4.550 0.004 0.000 0.347 570 Y C -0.333 175.445 175.900 -0.203 0.000 0.987 570 Y CA -1.260 56.604 58.100 -0.395 0.000 1.044 570 Y CB 1.497 39.471 38.460 -0.809 0.000 1.245 570 Y HN 0.374 nan 8.280 nan 0.000 0.461 571 Q N 2.082 121.873 119.800 -0.014 0.000 2.227 571 Q HA 0.401 4.744 4.340 0.004 0.000 0.245 571 Q C -0.071 175.898 176.000 -0.052 0.000 0.926 571 Q CA -0.739 55.046 55.803 -0.031 0.000 0.895 571 Q CB 1.719 30.423 28.738 -0.056 0.000 1.230 571 Q HN 0.677 nan 8.270 nan 0.000 0.450 572 I N 1.038 121.582 120.570 -0.043 0.000 2.989 572 I HA -0.185 3.987 4.170 0.004 0.000 0.311 572 I C 1.413 177.442 176.117 -0.146 0.000 1.221 572 I CA 1.677 62.931 61.300 -0.077 0.000 1.449 572 I CB -0.306 37.695 38.000 0.001 0.000 1.325 572 I HN 0.978 nan 8.210 nan 0.000 0.557 573 G N 3.883 112.472 108.800 -0.352 0.000 2.225 573 G HA2 -0.230 3.732 3.960 0.004 0.000 0.254 573 G HA3 -0.230 3.732 3.960 0.004 0.000 0.254 573 G C 0.013 174.708 174.900 -0.341 0.000 0.988 573 G CA -0.150 44.766 45.100 -0.307 0.000 0.625 573 G HN 0.621 nan 8.290 nan 0.000 0.527 574 D N 1.064 121.288 120.400 -0.295 0.000 2.341 574 D HA 0.561 5.203 4.640 0.004 0.000 0.245 574 D C 0.764 177.011 176.300 -0.089 0.000 1.106 574 D CA 0.862 54.809 54.000 -0.089 0.000 0.905 574 D CB 1.492 42.325 40.800 0.054 0.000 1.202 574 D HN 0.605 nan 8.370 nan 0.000 0.426 575 S N 0.784 116.537 115.700 0.089 0.000 2.566 575 S HA 0.846 5.319 4.470 0.004 0.000 0.298 575 S C -1.034 173.701 174.600 0.224 0.000 1.083 575 S CA -1.008 57.273 58.200 0.136 0.000 0.978 575 S CB 1.571 64.852 63.200 0.135 0.000 1.073 575 S HN 0.654 nan 8.310 nan 0.000 0.491 576 W N -0.011 121.128 121.300 -0.268 0.000 3.025 576 W HA 0.781 5.443 4.660 0.004 0.000 0.343 576 W C -1.517 174.910 176.519 -0.155 0.000 1.246 576 W CA -0.849 56.341 57.345 -0.258 0.000 1.178 576 W CB 0.651 29.782 29.460 -0.549 0.000 1.463 576 W HN 0.645 nan 8.180 nan 0.000 0.578 577 E N 1.656 121.878 120.200 0.036 0.000 2.207 577 E HA 0.536 4.888 4.350 0.004 0.000 0.270 577 E C -0.954 175.661 176.600 0.025 0.000 0.927 577 E CA -1.196 55.164 56.400 -0.067 0.000 0.799 577 E CB 2.339 32.015 29.700 -0.040 0.000 1.172 577 E HN 0.452 nan 8.360 nan 0.000 0.404 578 K N 0.727 121.097 120.400 -0.051 0.000 2.597 578 K HA 0.305 4.627 4.320 0.004 0.000 0.282 578 K C -1.740 174.840 176.600 -0.034 0.000 0.975 578 K CA -0.825 55.491 56.287 0.049 0.000 0.867 578 K CB 0.719 33.326 32.500 0.177 0.000 1.465 578 K HN 0.299 nan 8.250 nan 0.000 0.417 579 Y N 1.019 121.371 120.300 0.088 0.000 2.383 579 Y HA 0.361 4.913 4.550 0.004 0.000 0.344 579 Y C -0.486 175.471 175.900 0.095 0.000 0.986 579 Y CA -0.352 57.785 58.100 0.062 0.000 1.175 579 Y CB 1.808 40.288 38.460 0.033 0.000 1.152 579 Y HN 0.284 nan 8.280 nan 0.000 0.511 580 V N 4.913 125.010 119.914 0.304 0.000 2.350 580 V HA 0.215 4.337 4.120 0.004 0.000 0.285 580 V C -0.427 175.786 176.094 0.199 0.000 1.014 580 V CA -0.900 61.511 62.300 0.185 0.000 0.831 580 V CB 0.656 32.640 31.823 0.268 0.000 1.000 580 V HN 0.905 nan 8.190 nan 0.000 0.433 581 H N 3.399 122.600 119.070 0.218 0.000 2.862 581 H HA -0.206 4.352 4.556 0.004 0.000 0.290 581 H C 1.512 176.918 175.328 0.129 0.000 1.211 581 H CA 1.325 57.465 56.048 0.153 0.000 1.140 581 H CB -1.370 28.485 29.762 0.154 0.000 1.341 581 H HN 1.404 nan 8.280 nan 0.000 0.392 582 G N -1.612 107.321 108.800 0.223 0.000 2.176 582 G HA2 -0.276 3.686 3.960 0.004 0.000 0.253 582 G HA3 -0.276 3.686 3.960 0.004 0.000 0.253 582 G C 0.192 175.224 174.900 0.219 0.000 0.979 582 G CA 0.240 45.436 45.100 0.159 0.000 0.641 582 G HN 0.564 nan 8.290 nan 0.000 0.530 583 V N 0.501 120.512 119.914 0.161 0.000 2.417 583 V HA 0.591 4.714 4.120 0.004 0.000 0.291 583 V C 0.739 176.602 176.094 -0.385 0.000 1.024 583 V CA -0.975 61.246 62.300 -0.131 0.000 0.861 583 V CB 1.675 33.279 31.823 -0.366 0.000 0.985 583 V HN 0.399 nan 8.190 nan 0.000 0.436 584 R N 3.140 123.353 120.500 -0.478 0.000 2.248 584 R HA 0.395 4.737 4.340 0.004 0.000 0.328 584 R C -1.425 174.531 176.300 -0.574 0.000 1.067 584 R CA -0.079 55.597 56.100 -0.707 0.000 0.924 584 R CB 0.254 30.131 30.300 -0.705 0.000 1.013 584 R HN 0.673 nan 8.270 nan 0.000 0.454 585 Y N 1.551 121.718 120.300 -0.222 0.000 2.528 585 Y HA 0.270 4.822 4.550 0.004 0.000 0.335 585 Y C 0.014 175.786 175.900 -0.212 0.000 1.093 585 Y CA -0.711 57.292 58.100 -0.160 0.000 1.134 585 Y CB 1.835 40.230 38.460 -0.108 0.000 1.253 585 Y HN 0.471 nan 8.280 nan 0.000 0.478 586 Q N 1.355 121.152 119.800 -0.005 0.000 2.322 586 Q HA 0.638 4.980 4.340 0.004 0.000 0.265 586 Q C -1.637 174.229 176.000 -0.223 0.000 0.985 586 Q CA -0.450 55.268 55.803 -0.142 0.000 0.849 586 Q CB 0.996 29.680 28.738 -0.090 0.000 1.274 586 Q HN 0.830 nan 8.270 nan 0.000 0.449 587 c N 2.936 121.209 118.600 -0.545 0.000 2.562 587 c HA 0.686 5.258 4.570 0.004 0.000 0.332 587 c C -1.109 172.579 174.090 -0.670 0.000 1.201 587 c CA -0.776 55.080 56.329 -0.788 0.000 1.803 587 c CB 0.876 42.346 42.510 -1.732 0.000 2.328 587 c HN 0.922 nan 8.230 nan 0.000 0.500 588 Y N 0.007 119.982 120.300 -0.541 0.000 2.479 588 Y HA 0.509 5.061 4.550 0.004 0.000 0.338 588 Y C -0.541 175.283 175.900 -0.127 0.000 1.055 588 Y CA -0.660 57.249 58.100 -0.319 0.000 1.023 588 Y CB 1.137 39.350 38.460 -0.411 0.000 1.287 588 Y HN 0.902 nan 8.280 nan 0.000 0.447 589 c N 7.178 125.508 118.600 -0.450 0.000 2.246 589 c HA 0.399 4.971 4.570 0.004 0.000 0.329 589 c C 0.239 174.157 174.090 -0.286 0.000 1.221 589 c CA -0.232 56.036 56.329 -0.102 0.000 1.697 589 c CB -1.476 41.048 42.510 0.024 0.000 2.312 589 c HN 1.014 nan 8.230 nan 0.000 0.509 590 Y N 4.242 124.624 120.300 0.136 0.000 2.436 590 Y HA 0.300 4.852 4.550 0.004 0.000 0.288 590 Y C 2.119 178.097 175.900 0.130 0.000 1.112 590 Y CA 1.352 59.571 58.100 0.199 0.000 1.220 590 Y CB -0.200 38.400 38.460 0.234 0.000 1.073 590 Y HN 0.973 nan 8.280 nan 0.000 0.552 591 G N 0.085 109.049 108.800 0.274 0.000 3.594 591 G HA2 -0.407 3.556 3.960 0.004 0.000 0.285 591 G HA3 -0.407 3.556 3.960 0.004 0.000 0.285 591 G C 0.497 175.497 174.900 0.167 0.000 1.551 591 G CA 0.259 45.471 45.100 0.186 0.000 1.061 591 G HN 0.128 nan 8.290 nan 0.000 0.624 592 R N 0.044 120.632 120.500 0.147 0.000 3.776 592 R HA -0.042 4.300 4.340 0.004 0.000 0.312 592 R C 2.071 178.424 176.300 0.088 0.000 1.181 592 R CA 2.517 58.686 56.100 0.115 0.000 0.836 592 R CB -2.009 28.360 30.300 0.116 0.000 1.324 592 R HN 2.830 nan 8.270 nan 0.000 0.501 593 G N -0.426 108.424 108.800 0.084 0.000 2.179 593 G HA2 -0.352 3.610 3.960 0.004 0.000 0.260 593 G HA3 -0.352 3.610 3.960 0.004 0.000 0.260 593 G C 0.631 175.571 174.900 0.067 0.000 0.977 593 G CA 0.583 45.723 45.100 0.066 0.000 0.641 593 G HN 0.916 nan 8.290 nan 0.000 0.533 594 I N -4.540 116.081 120.570 0.084 0.000 4.453 594 I HA 0.575 4.748 4.170 0.004 0.000 0.342 594 I C 1.193 177.383 176.117 0.122 0.000 1.341 594 I CA 0.337 61.688 61.300 0.086 0.000 1.217 594 I CB 0.693 38.736 38.000 0.072 0.000 1.545 594 I HN 1.322 nan 8.210 nan 0.000 0.557 595 G N 2.455 111.344 108.800 0.148 0.000 2.248 595 G HA2 -0.295 3.668 3.960 0.004 0.000 0.263 595 G HA3 -0.295 3.668 3.960 0.004 0.000 0.263 595 G C -0.122 174.964 174.900 0.309 0.000 1.082 595 G CA 0.498 45.727 45.100 0.214 0.000 0.863 595 G HN 0.768 nan 8.290 nan 0.000 0.495 596 E N 0.507 120.845 120.200 0.230 0.000 2.316 596 E HA 0.431 4.784 4.350 0.004 0.000 0.275 596 E C 0.694 177.437 176.600 0.239 0.000 1.029 596 E CA -0.775 55.706 56.400 0.136 0.000 0.871 596 E CB 0.384 30.140 29.700 0.094 0.000 1.022 596 E HN 0.482 nan 8.360 nan 0.000 0.418 597 W N 3.918 125.095 121.300 -0.205 0.000 3.033 597 W HA 0.488 5.150 4.660 0.004 0.000 0.336 597 W C -1.159 174.981 176.519 -0.631 0.000 1.173 597 W CA -0.819 56.443 57.345 -0.140 0.000 1.185 597 W CB 0.480 30.036 29.460 0.160 0.000 1.425 597 W HN 0.483 nan 8.180 nan 0.000 0.536 598 H N 0.549 119.860 119.070 0.401 0.000 2.928 598 H HA 0.585 5.143 4.556 0.004 0.000 0.371 598 H C -0.711 174.663 175.328 0.076 0.000 1.186 598 H CA -0.575 55.530 56.048 0.095 0.000 1.134 598 H CB 2.166 31.956 29.762 0.046 0.000 1.824 598 H HN 0.422 nan 8.280 nan 0.000 0.554 599 c N 0.781 119.419 118.600 0.065 0.000 2.779 599 c HA 0.616 5.188 4.570 0.004 0.000 0.314 599 c C -0.400 173.682 174.090 -0.014 0.000 1.231 599 c CA -0.643 55.659 56.329 -0.045 0.000 1.652 599 c CB 2.119 44.533 42.510 -0.160 0.000 2.198 599 c HN 0.694 nan 8.230 nan 0.000 0.483 600 Q N 0.574 120.426 119.800 0.086 0.000 2.377 600 Q HA 0.374 4.716 4.340 0.004 0.000 0.279 600 Q C -2.859 173.303 176.000 0.270 0.000 1.049 600 Q CA -1.533 54.371 55.803 0.168 0.000 0.825 600 Q CB 2.593 31.376 28.738 0.074 0.000 1.401 600 Q HN 0.388 nan 8.270 nan 0.000 0.404 601 P HA -0.013 nan 4.420 nan 0.000 0.267 601 P C -0.205 177.073 177.300 -0.037 0.000 1.200 601 P CA 0.104 63.204 63.100 0.000 0.000 0.772 601 P CB 0.573 32.246 31.700 -0.045 0.000 0.855 602 L N 0.000 121.158 121.223 -0.108 0.000 2.949 602 L HA 0.000 4.342 4.340 0.004 0.000 0.249 602 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 602 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 602 L HN 0.000 nan 8.230 nan 0.000 0.502