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 3fm8_1_A DATA FIRST_RESID 448 DATA SEQUENCE CFLVNLNADP ALNELLVYYL KEHTLIGSAN SQDIQLCGMG ILPEHCIIDI DATA SEQUENCE TSEGQVMLTP QKNTRTFVNG SSVSSPIQLH HGDRILWGNN HFFRLNLP 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 448 C HA 0.000 nan 4.460 nan 0.000 0.325 448 C C 0.000 175.206 174.990 0.361 0.000 1.270 448 C CA 0.000 59.155 59.018 0.228 0.000 1.963 448 C CB 0.000 27.835 27.740 0.158 0.000 2.134 449 F N 1.594 121.620 119.950 0.126 0.000 2.662 449 F HA 0.875 5.407 4.527 0.008 0.000 0.312 449 F C -1.544 174.272 175.800 0.027 0.000 1.113 449 F CA -1.433 56.579 58.000 0.021 0.000 0.951 449 F CB 0.887 39.735 39.000 -0.253 0.000 1.344 449 F HN 0.172 nan 8.300 nan 0.000 0.462 450 L N 3.028 124.393 121.223 0.238 0.000 2.272 450 L HA 0.604 4.948 4.340 0.007 0.000 0.289 450 L C -0.751 176.386 176.870 0.446 0.000 1.032 450 L CA -1.242 53.742 54.840 0.241 0.000 0.810 450 L CB 1.709 43.843 42.059 0.126 0.000 1.205 450 L HN 0.532 nan 8.230 nan 0.000 0.422 451 V N 2.869 123.003 119.914 0.367 0.000 2.385 451 V HA 0.118 4.242 4.120 0.007 0.000 0.269 451 V C 0.409 176.664 176.094 0.269 0.000 1.043 451 V CA -0.634 61.847 62.300 0.302 0.000 0.906 451 V CB 1.201 33.120 31.823 0.160 0.000 0.995 451 V HN 0.649 nan 8.190 nan 0.000 0.467 452 N N 4.744 123.578 118.700 0.224 0.000 2.406 452 N HA 0.117 4.861 4.740 0.007 0.000 0.265 452 N C 0.765 176.146 175.510 -0.216 0.000 1.203 452 N CA 0.168 53.083 53.050 -0.226 0.000 0.945 452 N CB 0.724 39.182 38.487 -0.048 0.000 1.165 452 N HN 0.656 nan 8.380 nan 0.000 0.485 453 L N 2.870 123.886 121.223 -0.344 0.000 2.465 453 L HA -0.037 4.307 4.340 0.007 0.000 0.224 453 L C 0.912 177.710 176.870 -0.119 0.000 1.145 453 L CA 0.789 55.477 54.840 -0.253 0.000 0.834 453 L CB -0.180 41.589 42.059 -0.483 0.000 0.944 453 L HN 0.581 nan 8.230 nan 0.000 0.451 454 N N -0.210 118.418 118.700 -0.120 0.000 2.280 454 N HA 0.165 4.910 4.740 0.007 0.000 0.192 454 N C 0.513 175.991 175.510 -0.053 0.000 1.109 454 N CA -0.200 52.815 53.050 -0.059 0.000 0.855 454 N CB 0.431 38.881 38.487 -0.061 0.000 0.974 454 N HN 0.149 nan 8.380 nan 0.000 0.482 455 A N 1.062 123.848 122.820 -0.057 0.000 2.451 455 A HA 0.052 4.376 4.320 0.007 0.000 0.266 455 A C -0.314 177.255 177.584 -0.024 0.000 1.119 455 A CA -0.106 51.913 52.037 -0.030 0.000 0.786 455 A CB 0.203 19.191 19.000 -0.020 0.000 1.061 455 A HN 0.076 nan 8.150 nan 0.000 0.503 456 D N 4.081 124.470 120.400 -0.018 0.000 2.325 456 D HA 0.238 4.882 4.640 0.007 0.000 0.251 456 D C -1.398 174.894 176.300 -0.013 0.000 1.196 456 D CA -1.824 52.168 54.000 -0.014 0.000 0.866 456 D CB 1.282 42.075 40.800 -0.012 0.000 1.101 456 D HN 0.218 nan 8.370 nan 0.000 0.476 457 P HA -0.091 nan 4.420 nan 0.000 0.219 457 P C 0.716 178.009 177.300 -0.010 0.000 1.146 457 P CA 0.721 63.813 63.100 -0.012 0.000 0.808 457 P CB 0.205 31.898 31.700 -0.010 0.000 0.779 458 A N -1.424 121.391 122.820 -0.009 0.000 2.208 458 A HA 0.148 4.472 4.320 0.007 0.000 0.209 458 A C 1.065 178.645 177.584 -0.007 0.000 1.161 458 A CA 0.361 52.394 52.037 -0.007 0.000 0.782 458 A CB -0.671 18.326 19.000 -0.006 0.000 0.816 458 A HN 0.147 nan 8.150 nan 0.000 0.477 459 L N -0.562 120.656 121.223 -0.007 0.000 2.322 459 L HA 0.336 4.680 4.340 0.007 0.000 0.269 459 L C -0.425 176.441 176.870 -0.007 0.000 1.012 459 L CA -1.081 53.755 54.840 -0.006 0.000 0.815 459 L CB 1.000 43.056 42.059 -0.005 0.000 1.295 459 L HN 0.026 nan 8.230 nan 0.000 0.438 460 N N 2.357 121.055 118.700 -0.004 0.000 2.744 460 N HA 0.088 4.832 4.740 0.007 0.000 0.290 460 N C -0.784 174.724 175.510 -0.003 0.000 1.206 460 N CA 0.371 53.418 53.050 -0.005 0.000 1.119 460 N CB -0.024 38.462 38.487 -0.002 0.000 1.449 460 N HN 0.546 nan 8.380 nan 0.000 0.514 461 E N 0.480 120.675 120.200 -0.008 0.000 2.256 461 E HA 0.260 4.614 4.350 0.007 0.000 0.268 461 E C -0.545 176.041 176.600 -0.023 0.000 0.877 461 E CA -0.742 55.654 56.400 -0.006 0.000 0.757 461 E CB 2.388 32.087 29.700 -0.003 0.000 1.183 461 E HN 0.280 nan 8.360 nan 0.000 0.418 462 L N 5.356 126.561 121.223 -0.029 0.000 2.477 462 L HA 0.063 4.407 4.340 0.007 0.000 0.272 462 L C 0.237 177.053 176.870 -0.090 0.000 1.157 462 L CA 0.002 54.788 54.840 -0.091 0.000 0.889 462 L CB 0.437 42.415 42.059 -0.135 0.000 1.158 462 L HN 0.699 nan 8.230 nan 0.000 0.473 463 L N 6.233 127.390 121.223 -0.108 0.000 2.298 463 L HA 0.272 4.617 4.340 0.007 0.000 0.209 463 L C 0.098 176.937 176.870 -0.051 0.000 1.084 463 L CA 0.993 55.798 54.840 -0.059 0.000 0.816 463 L CB 0.538 42.565 42.059 -0.053 0.000 0.967 463 L HN 0.409 nan 8.230 nan 0.000 0.460 464 V N -0.234 119.554 119.914 -0.210 0.000 2.656 464 V HA 0.358 4.482 4.120 0.007 0.000 0.307 464 V C -1.415 174.423 176.094 -0.427 0.000 1.051 464 V CA -0.590 61.562 62.300 -0.246 0.000 0.893 464 V CB 1.707 33.248 31.823 -0.470 0.000 0.999 464 V HN 0.022 nan 8.190 nan 0.000 0.426 465 Y N 3.366 123.623 120.300 -0.072 0.000 2.331 465 Y HA 0.560 5.114 4.550 0.005 0.000 0.334 465 Y C -0.361 175.482 175.900 -0.094 0.000 0.960 465 Y CA -0.706 57.360 58.100 -0.057 0.000 1.130 465 Y CB 1.408 39.866 38.460 -0.004 0.000 1.164 465 Y HN 0.531 nan 8.280 nan 0.000 0.458 466 Y N 3.363 123.805 120.300 0.236 0.000 2.309 466 Y HA 0.351 4.905 4.550 0.006 0.000 0.327 466 Y C 0.152 176.156 175.900 0.174 0.000 1.172 466 Y CA -0.372 57.859 58.100 0.218 0.000 1.280 466 Y CB 0.646 39.183 38.460 0.129 0.000 1.234 466 Y HN 0.396 nan 8.280 nan 0.000 0.512 467 L N 3.844 125.253 121.223 0.309 0.000 2.379 467 L HA 0.406 4.750 4.340 0.007 0.000 0.269 467 L C -0.065 176.898 176.870 0.155 0.000 1.084 467 L CA -0.696 54.249 54.840 0.175 0.000 0.802 467 L CB 1.025 43.160 42.059 0.128 0.000 1.175 467 L HN 0.616 nan 8.230 nan 0.000 0.448 468 K N 0.406 120.865 120.400 0.097 0.000 2.416 468 K HA 0.419 4.743 4.320 0.007 0.000 0.244 468 K C 1.065 177.711 176.600 0.076 0.000 1.044 468 K CA -0.045 56.292 56.287 0.083 0.000 0.972 468 K CB 0.650 33.191 32.500 0.069 0.000 1.286 468 K HN 0.587 nan 8.250 nan 0.000 0.500 469 E N 0.431 120.680 120.200 0.082 0.000 2.077 469 E HA -0.161 4.193 4.350 0.007 0.000 0.193 469 E C 0.123 176.803 176.600 0.133 0.000 0.989 469 E CA 1.739 58.192 56.400 0.090 0.000 0.800 469 E CB -0.423 29.323 29.700 0.077 0.000 0.746 469 E HN 0.555 nan 8.360 nan 0.000 0.452 470 H N -0.207 118.873 119.070 0.016 0.000 2.792 470 H HA 0.467 5.027 4.556 0.007 0.000 0.298 470 H C -1.304 174.025 175.328 0.002 0.000 1.042 470 H CA -0.290 55.762 56.048 0.007 0.000 1.300 470 H CB 1.046 30.808 29.762 0.001 0.000 1.431 470 H HN 0.088 nan 8.280 nan 0.000 0.496 471 T N 6.587 121.004 114.554 -0.228 0.000 2.756 471 T HA 0.326 4.680 4.350 0.007 0.000 0.290 471 T C 0.099 174.632 174.700 -0.279 0.000 0.985 471 T CA -0.736 61.254 62.100 -0.184 0.000 0.955 471 T CB 0.476 69.290 68.868 -0.090 0.000 0.930 471 T HN 0.407 nan 8.240 nan 0.000 0.451 472 L N 4.510 125.590 121.223 -0.239 0.000 2.276 472 L HA 0.554 4.899 4.340 0.007 0.000 0.286 472 L C -0.412 176.311 176.870 -0.245 0.000 1.061 472 L CA -0.703 53.999 54.840 -0.229 0.000 0.807 472 L CB 0.595 42.560 42.059 -0.156 0.000 1.177 472 L HN 0.523 nan 8.230 nan 0.000 0.429 473 I N 2.610 122.988 120.570 -0.320 0.000 2.465 473 I HA 0.851 5.025 4.170 0.007 0.000 0.291 473 I C 0.435 176.304 176.117 -0.413 0.000 1.014 473 I CA -0.102 60.917 61.300 -0.467 0.000 1.093 473 I CB 1.955 39.473 38.000 -0.803 0.000 1.267 473 I HN 0.716 nan 8.210 nan 0.000 0.431 474 G N 2.498 111.074 108.800 -0.374 0.000 2.315 474 G HA2 0.228 4.192 3.960 0.007 0.000 0.294 474 G HA3 0.228 4.192 3.960 0.007 0.000 0.294 474 G C 0.017 174.786 174.900 -0.219 0.000 1.300 474 G CA 0.040 44.979 45.100 -0.268 0.000 0.843 474 G HN 0.544 nan 8.290 nan 0.000 0.527 475 S N -0.830 114.780 115.700 -0.150 0.000 2.501 475 S HA 0.505 4.979 4.470 0.007 0.000 0.220 475 S C 1.359 175.917 174.600 -0.069 0.000 0.997 475 S CA 1.272 59.408 58.200 -0.106 0.000 0.919 475 S CB -0.023 63.134 63.200 -0.072 0.000 0.778 475 S HN 1.982 nan 8.310 nan 0.000 0.523 476 A N 2.365 125.145 122.820 -0.066 0.000 2.445 476 A HA 0.364 4.688 4.320 0.007 0.000 0.242 476 A C 1.126 178.685 177.584 -0.042 0.000 1.075 476 A CA -0.408 51.602 52.037 -0.045 0.000 0.777 476 A CB -0.024 18.951 19.000 -0.041 0.000 1.013 476 A HN 0.329 nan 8.150 nan 0.000 0.493 477 N N 1.170 119.855 118.700 -0.026 0.000 2.258 477 N HA -0.181 4.563 4.740 0.007 0.000 0.187 477 N C 2.005 177.503 175.510 -0.020 0.000 1.012 477 N CA 1.832 54.872 53.050 -0.018 0.000 0.870 477 N CB -0.332 38.150 38.487 -0.008 0.000 0.977 477 N HN 0.821 nan 8.380 nan 0.000 0.434 478 S N -0.153 115.532 115.700 -0.025 0.000 2.447 478 S HA -0.034 4.440 4.470 0.007 0.000 0.233 478 S C 0.809 175.388 174.600 -0.035 0.000 1.006 478 S CA 0.314 58.500 58.200 -0.023 0.000 0.957 478 S CB 0.008 63.196 63.200 -0.021 0.000 0.773 478 S HN 0.132 nan 8.310 nan 0.000 0.507 479 Q N 1.727 121.493 119.800 -0.057 0.000 2.340 479 Q HA 0.252 4.596 4.340 0.007 0.000 0.249 479 Q C 0.205 176.160 176.000 -0.075 0.000 0.957 479 Q CA -0.157 55.593 55.803 -0.088 0.000 0.882 479 Q CB 0.680 29.336 28.738 -0.137 0.000 1.235 479 Q HN 0.312 nan 8.270 nan 0.000 0.439 480 D N 0.791 121.141 120.400 -0.084 0.000 2.149 480 D HA 0.024 4.668 4.640 0.007 0.000 0.201 480 D C 0.342 176.614 176.300 -0.047 0.000 0.972 480 D CA 1.120 55.092 54.000 -0.047 0.000 0.835 480 D CB 0.468 41.244 40.800 -0.040 0.000 0.966 480 D HN 0.421 nan 8.370 nan 0.000 0.476 481 I N 1.358 121.845 120.570 -0.137 0.000 2.390 481 I HA 0.145 4.319 4.170 0.007 0.000 0.283 481 I C -0.125 175.828 176.117 -0.273 0.000 1.016 481 I CA -0.503 60.670 61.300 -0.212 0.000 1.151 481 I CB 1.559 39.321 38.000 -0.396 0.000 1.293 481 I HN -0.253 nan 8.210 nan 0.000 0.458 482 Q N 7.687 127.395 119.800 -0.154 0.000 2.377 482 Q HA 0.512 4.856 4.340 0.007 0.000 0.249 482 Q C -1.541 174.373 176.000 -0.142 0.000 1.005 482 Q CA -0.430 55.291 55.803 -0.138 0.000 0.912 482 Q CB 0.840 29.548 28.738 -0.050 0.000 1.223 482 Q HN 0.637 nan 8.270 nan 0.000 0.459 483 L N 3.645 124.714 121.223 -0.256 0.000 2.322 483 L HA 0.614 4.958 4.340 0.007 0.000 0.281 483 L C -0.831 175.901 176.870 -0.231 0.000 1.014 483 L CA -1.032 53.636 54.840 -0.287 0.000 0.815 483 L CB 1.733 43.416 42.059 -0.627 0.000 1.247 483 L HN 0.689 nan 8.230 nan 0.000 0.421 484 C N 2.160 121.428 119.300 -0.053 0.000 2.455 484 C HA 1.005 5.469 4.460 0.007 0.000 0.320 484 C C 0.572 175.673 174.990 0.186 0.000 1.226 484 C CA -0.609 58.423 59.018 0.024 0.000 1.569 484 C CB 0.837 28.607 27.740 0.050 0.000 2.200 484 C HN 1.071 nan 8.230 nan 0.000 0.491 485 G N 1.954 110.849 108.800 0.160 0.000 2.356 485 G HA2 0.326 4.290 3.960 0.007 0.000 0.300 485 G HA3 0.326 4.290 3.960 0.007 0.000 0.300 485 G C -1.146 173.846 174.900 0.154 0.000 1.331 485 G CA -0.936 44.294 45.100 0.217 0.000 0.905 485 G HN 0.816 nan 8.290 nan 0.000 0.587 486 M N 1.245 120.920 119.600 0.125 0.000 2.260 486 M HA 0.387 4.872 4.480 0.007 0.000 0.348 486 M C 1.479 177.854 176.300 0.125 0.000 1.342 486 M CA 2.441 57.800 55.300 0.098 0.000 1.040 486 M CB 0.040 32.682 32.600 0.070 0.000 1.810 486 M HN 2.492 nan 8.290 nan 0.000 0.453 487 G N 4.548 113.415 108.800 0.112 0.000 2.143 487 G HA2 -0.184 3.780 3.960 0.007 0.000 0.249 487 G HA3 -0.184 3.780 3.960 0.007 0.000 0.249 487 G C -0.221 174.778 174.900 0.164 0.000 0.981 487 G CA -0.166 45.023 45.100 0.148 0.000 0.665 487 G HN 0.626 nan 8.290 nan 0.000 0.528 488 I N 1.166 121.772 120.570 0.061 0.000 2.377 488 I HA 0.485 4.659 4.170 0.007 0.000 0.293 488 I C 0.863 177.021 176.117 0.068 0.000 0.987 488 I CA -0.839 60.414 61.300 -0.078 0.000 1.185 488 I CB 1.351 39.180 38.000 -0.286 0.000 1.341 488 I HN -0.025 nan 8.210 nan 0.000 0.455 489 L N 7.290 128.659 121.223 0.242 0.000 2.379 489 L HA 0.337 4.681 4.340 0.007 0.000 0.269 489 L C -1.311 175.568 176.870 0.016 0.000 1.084 489 L CA -1.500 53.405 54.840 0.108 0.000 0.802 489 L CB 0.625 42.734 42.059 0.083 0.000 1.175 489 L HN 0.267 nan 8.230 nan 0.000 0.448 490 P HA -0.190 nan 4.420 nan 0.000 0.218 490 P C -0.404 176.863 177.300 -0.056 0.000 1.154 490 P CA 1.542 64.621 63.100 -0.036 0.000 0.872 490 P CB 0.250 31.935 31.700 -0.024 0.000 0.790 491 E N -3.065 117.107 120.200 -0.046 0.000 2.220 491 E HA 0.185 4.539 4.350 0.007 0.000 0.256 491 E C -0.077 176.485 176.600 -0.063 0.000 0.881 491 E CA -0.138 56.222 56.400 -0.067 0.000 0.766 491 E CB 0.969 30.633 29.700 -0.060 0.000 1.187 491 E HN 0.133 nan 8.360 nan 0.000 0.419 492 H N 1.236 120.180 119.070 -0.209 0.000 2.657 492 H HA 0.370 4.931 4.556 0.008 0.000 0.262 492 H C -0.350 174.847 175.328 -0.217 0.000 0.965 492 H CA 0.323 56.236 56.048 -0.224 0.000 1.184 492 H CB 0.866 30.427 29.762 -0.336 0.000 1.443 492 H HN 0.476 nan 8.280 nan 0.000 0.462 493 C N 0.432 119.628 119.300 -0.174 0.000 3.318 493 C HA 0.598 5.063 4.460 0.007 0.000 0.322 493 C C -1.678 173.228 174.990 -0.140 0.000 1.398 493 C CA -0.705 58.243 59.018 -0.116 0.000 1.339 493 C CB 0.881 28.591 27.740 -0.050 0.000 1.668 493 C HN 0.366 nan 8.230 nan 0.000 0.462 494 I N 3.307 123.838 120.570 -0.066 0.000 2.571 494 I HA 0.465 4.639 4.170 0.007 0.000 0.289 494 I C -0.969 175.114 176.117 -0.056 0.000 1.115 494 I CA -0.299 60.926 61.300 -0.125 0.000 1.045 494 I CB 1.648 39.569 38.000 -0.132 0.000 1.238 494 I HN 0.460 nan 8.210 nan 0.000 0.424 495 I N 4.910 125.426 120.570 -0.089 0.000 2.433 495 I HA 0.388 4.562 4.170 0.007 0.000 0.292 495 I C -0.912 175.183 176.117 -0.037 0.000 1.001 495 I CA -0.532 60.755 61.300 -0.022 0.000 1.119 495 I CB 1.913 39.928 38.000 0.025 0.000 1.289 495 I HN 0.410 nan 8.210 nan 0.000 0.438 496 D N 7.136 127.549 120.400 0.022 0.000 2.505 496 D HA 0.488 5.132 4.640 0.007 0.000 0.249 496 D C -0.568 175.765 176.300 0.054 0.000 1.082 496 D CA -0.231 53.815 54.000 0.076 0.000 0.839 496 D CB 2.961 43.832 40.800 0.119 0.000 1.317 496 D HN 0.265 nan 8.370 nan 0.000 0.497 497 I N 1.995 122.602 120.570 0.062 0.000 2.307 497 I HA 0.095 4.269 4.170 0.007 0.000 0.289 497 I C 0.799 176.943 176.117 0.045 0.000 1.021 497 I CA -0.249 61.079 61.300 0.046 0.000 1.224 497 I CB 1.254 39.284 38.000 0.050 0.000 1.376 497 I HN 0.055 nan 8.210 nan 0.000 0.470 498 T N 3.496 118.070 114.554 0.033 0.000 2.855 498 T HA -0.028 4.326 4.350 0.007 0.000 0.314 498 T C 1.576 176.291 174.700 0.025 0.000 1.077 498 T CA 0.108 62.224 62.100 0.027 0.000 1.095 498 T CB 0.948 69.828 68.868 0.020 0.000 0.987 498 T HN 0.829 nan 8.240 nan 0.000 0.546 499 S N 1.459 117.171 115.700 0.020 0.000 2.380 499 S HA -0.195 4.279 4.470 0.007 0.000 0.229 499 S C 1.012 175.623 174.600 0.018 0.000 1.043 499 S CA 1.189 59.400 58.200 0.017 0.000 1.038 499 S CB -0.426 62.781 63.200 0.012 0.000 0.872 499 S HN 0.791 nan 8.310 nan 0.000 0.456 500 E N 1.293 121.503 120.200 0.017 0.000 2.320 500 E HA 0.357 4.711 4.350 0.007 0.000 0.234 500 E C 0.954 177.566 176.600 0.021 0.000 1.290 500 E CA 0.094 56.505 56.400 0.018 0.000 1.545 500 E CB -0.392 29.318 29.700 0.016 0.000 1.379 500 E HN 0.709 nan 8.360 nan 0.000 0.437 501 G N 1.843 110.657 108.800 0.023 0.000 2.175 501 G HA2 -0.373 3.591 3.960 0.007 0.000 0.265 501 G HA3 -0.373 3.591 3.960 0.007 0.000 0.265 501 G C 0.318 175.233 174.900 0.025 0.000 0.979 501 G CA 0.445 45.560 45.100 0.026 0.000 0.663 501 G HN 0.422 nan 8.290 nan 0.000 0.533 502 Q N -0.145 119.666 119.800 0.020 0.000 2.286 502 Q HA 0.536 4.881 4.340 0.007 0.000 0.257 502 Q C -0.159 175.841 176.000 -0.000 0.000 0.941 502 Q CA -0.456 55.352 55.803 0.009 0.000 0.912 502 Q CB 1.306 30.050 28.738 0.009 0.000 1.192 502 Q HN 0.190 nan 8.270 nan 0.000 0.410 503 V N 5.321 125.219 119.914 -0.026 0.000 2.370 503 V HA 0.426 4.550 4.120 0.007 0.000 0.283 503 V C -0.334 175.729 176.094 -0.053 0.000 1.023 503 V CA -0.585 61.698 62.300 -0.029 0.000 0.857 503 V CB 1.426 33.230 31.823 -0.031 0.000 0.985 503 V HN 0.805 nan 8.190 nan 0.000 0.443 504 M N 5.751 125.339 119.600 -0.020 0.000 2.321 504 M HA 0.538 5.022 4.480 0.007 0.000 0.315 504 M C -0.958 175.344 176.300 0.003 0.000 1.052 504 M CA -0.545 54.745 55.300 -0.017 0.000 0.936 504 M CB 1.942 34.541 32.600 -0.000 0.000 1.639 504 M HN 0.543 nan 8.290 nan 0.000 0.433 505 L N 2.709 123.934 121.223 0.004 0.000 2.282 505 L HA 0.576 4.920 4.340 0.007 0.000 0.288 505 L C -0.565 176.327 176.870 0.036 0.000 1.033 505 L CA 0.167 55.031 54.840 0.039 0.000 0.807 505 L CB 1.277 43.366 42.059 0.050 0.000 1.209 505 L HN 0.701 nan 8.230 nan 0.000 0.423 506 T N 6.179 120.759 114.554 0.042 0.000 2.864 506 T HA 0.408 4.762 4.350 0.007 0.000 0.310 506 T C -2.627 172.091 174.700 0.029 0.000 1.040 506 T CA -1.048 61.068 62.100 0.026 0.000 0.977 506 T CB 1.185 70.064 68.868 0.017 0.000 0.976 506 T HN 0.412 nan 8.240 nan 0.000 0.459 507 P HA 0.158 nan 4.420 nan 0.000 0.275 507 P C -0.325 176.942 177.300 -0.054 0.000 1.228 507 P CA -0.576 62.527 63.100 0.006 0.000 0.786 507 P CB 0.827 32.525 31.700 -0.004 0.000 0.927 508 Q N 1.381 121.113 119.800 -0.114 0.000 2.368 508 Q HA 0.173 4.517 4.340 0.007 0.000 0.237 508 Q C 0.456 176.381 176.000 -0.125 0.000 0.987 508 Q CA -0.330 55.402 55.803 -0.119 0.000 0.896 508 Q CB 0.684 29.334 28.738 -0.146 0.000 1.241 508 Q HN 0.381 nan 8.270 nan 0.000 0.485 509 K N 2.203 122.550 120.400 -0.089 0.000 2.485 509 K HA -0.064 4.261 4.320 0.007 0.000 0.277 509 K C 0.019 176.566 176.600 -0.089 0.000 0.990 509 K CA 0.249 56.491 56.287 -0.075 0.000 0.994 509 K CB 0.234 32.704 32.500 -0.050 0.000 0.906 509 K HN 0.582 nan 8.250 nan 0.000 0.488 510 N N 0.355 119.010 118.700 -0.075 0.000 2.818 510 N HA -0.147 4.597 4.740 0.007 0.000 0.250 510 N C -0.351 175.118 175.510 -0.069 0.000 1.108 510 N CA 1.433 54.449 53.050 -0.057 0.000 0.745 510 N CB -1.635 36.830 38.487 -0.037 0.000 1.104 510 N HN 0.818 nan 8.380 nan 0.000 0.557 511 T N -2.708 111.772 114.554 -0.123 0.000 2.925 511 T HA 0.485 4.839 4.350 0.007 0.000 0.285 511 T C 0.326 175.013 174.700 -0.022 0.000 1.021 511 T CA -0.924 61.073 62.100 -0.173 0.000 1.042 511 T CB 2.623 71.117 68.868 -0.624 0.000 1.037 511 T HN 0.265 nan 8.240 nan 0.000 0.481 512 R N 1.743 122.339 120.500 0.160 0.000 2.248 512 R HA 0.445 4.789 4.340 0.007 0.000 0.337 512 R C -1.007 175.492 176.300 0.331 0.000 1.085 512 R CA -0.112 56.126 56.100 0.230 0.000 0.934 512 R CB -0.200 30.299 30.300 0.332 0.000 1.034 512 R HN 0.819 nan 8.270 nan 0.000 0.465 513 T N 5.307 119.882 114.554 0.035 0.000 3.143 513 T HA 0.384 4.738 4.350 0.007 0.000 0.312 513 T C -1.331 173.174 174.700 -0.326 0.000 0.986 513 T CA -0.437 61.692 62.100 0.048 0.000 1.024 513 T CB 0.508 69.433 68.868 0.095 0.000 1.030 513 T HN 0.291 nan 8.240 nan 0.000 0.448 514 F N 1.528 121.483 119.950 0.008 0.000 2.551 514 F HA 0.728 5.259 4.527 0.006 0.000 0.316 514 F C -0.216 175.553 175.800 -0.052 0.000 1.089 514 F CA -1.100 56.892 58.000 -0.013 0.000 0.915 514 F CB 1.861 40.858 39.000 -0.006 0.000 1.186 514 F HN 0.190 nan 8.300 nan 0.000 0.456 515 V N 3.037 123.021 119.914 0.118 0.000 2.487 515 V HA 0.300 4.424 4.120 0.007 0.000 0.298 515 V C -0.278 175.868 176.094 0.086 0.000 1.028 515 V CA -1.257 61.075 62.300 0.053 0.000 0.860 515 V CB 1.527 33.350 31.823 -0.000 0.000 0.991 515 V HN 0.833 nan 8.190 nan 0.000 0.427 516 N N 4.068 122.814 118.700 0.076 0.000 2.701 516 N HA -0.237 4.507 4.740 0.007 0.000 0.250 516 N C 1.169 176.733 175.510 0.091 0.000 1.046 516 N CA 1.581 54.677 53.050 0.076 0.000 0.733 516 N CB -0.950 37.570 38.487 0.054 0.000 0.973 516 N HN 1.527 nan 8.380 nan 0.000 0.541 517 G N -2.157 106.718 108.800 0.125 0.000 2.175 517 G HA2 -0.279 3.686 3.960 0.007 0.000 0.244 517 G HA3 -0.279 3.686 3.960 0.007 0.000 0.244 517 G C -0.001 175.020 174.900 0.202 0.000 0.982 517 G CA 0.692 45.848 45.100 0.092 0.000 0.641 517 G HN 1.358 nan 8.290 nan 0.000 0.527 518 S N -0.102 115.751 115.700 0.257 0.000 2.513 518 S HA 0.800 5.274 4.470 0.007 0.000 0.299 518 S C 0.161 174.873 174.600 0.187 0.000 1.087 518 S CA 0.537 58.900 58.200 0.273 0.000 1.012 518 S CB 2.147 65.422 63.200 0.125 0.000 1.044 518 S HN 1.749 nan 8.310 nan 0.000 0.485 519 S N 1.390 117.095 115.700 0.008 0.000 2.579 519 S HA 0.600 5.074 4.470 0.007 0.000 0.275 519 S C -0.246 174.217 174.600 -0.229 0.000 1.345 519 S CA -0.580 57.333 58.200 -0.479 0.000 1.031 519 S CB 0.479 63.327 63.200 -0.587 0.000 0.892 519 S HN 0.973 nan 8.310 nan 0.000 0.529 520 V N 2.027 121.783 119.914 -0.262 0.000 2.668 520 V HA 0.546 4.670 4.120 0.007 0.000 0.304 520 V C 0.214 176.235 176.094 -0.123 0.000 1.071 520 V CA -0.099 62.121 62.300 -0.133 0.000 0.894 520 V CB 2.140 33.910 31.823 -0.089 0.000 1.008 520 V HN 1.171 nan 8.190 nan 0.000 0.425 521 S N 1.195 116.845 115.700 -0.083 0.000 2.847 521 S HA 0.315 4.789 4.470 0.007 0.000 0.254 521 S C 0.266 174.840 174.600 -0.044 0.000 1.039 521 S CA 0.239 58.398 58.200 -0.069 0.000 1.113 521 S CB 0.518 63.674 63.200 -0.072 0.000 1.092 521 S HN 0.981 nan 8.310 nan 0.000 0.620 522 S N 0.525 116.205 115.700 -0.034 0.000 2.661 522 S HA 0.802 5.277 4.470 0.007 0.000 0.285 522 S C -3.458 171.134 174.600 -0.013 0.000 1.138 522 S CA -1.575 56.613 58.200 -0.021 0.000 0.855 522 S CB 0.540 63.730 63.200 -0.017 0.000 1.136 522 S HN -0.009 nan 8.310 nan 0.000 0.484 523 P HA 0.332 nan 4.420 nan 0.000 0.264 523 P C -0.924 176.372 177.300 -0.006 0.000 1.183 523 P CA 0.068 63.167 63.100 -0.002 0.000 0.763 523 P CB 0.194 31.895 31.700 0.002 0.000 0.807 524 I N 1.571 122.134 120.570 -0.011 0.000 2.619 524 I HA 0.247 4.421 4.170 0.007 0.000 0.292 524 I C -0.610 175.479 176.117 -0.046 0.000 1.100 524 I CA -1.133 60.154 61.300 -0.021 0.000 1.043 524 I CB 2.179 40.169 38.000 -0.017 0.000 1.239 524 I HN 0.230 nan 8.210 nan 0.000 0.420 525 Q N 6.770 126.528 119.800 -0.071 0.000 2.286 525 Q HA 0.454 4.798 4.340 0.007 0.000 0.257 525 Q C -1.641 174.185 176.000 -0.290 0.000 0.941 525 Q CA -0.431 55.276 55.803 -0.159 0.000 0.912 525 Q CB 1.105 29.748 28.738 -0.158 0.000 1.192 525 Q HN 0.610 nan 8.270 nan 0.000 0.410 526 L N 4.234 125.275 121.223 -0.302 0.000 2.343 526 L HA 0.486 4.830 4.340 0.007 0.000 0.275 526 L C 0.052 176.627 176.870 -0.491 0.000 1.056 526 L CA -0.899 53.760 54.840 -0.302 0.000 0.804 526 L CB 1.082 43.059 42.059 -0.137 0.000 1.203 526 L HN 0.683 nan 8.230 nan 0.000 0.440 527 H N -0.809 118.259 119.070 -0.002 0.000 2.797 527 H HA 0.239 4.799 4.556 0.007 0.000 0.362 527 H C -1.000 174.333 175.328 0.008 0.000 1.183 527 H CA -0.844 55.215 56.048 0.018 0.000 1.197 527 H CB 1.595 31.370 29.762 0.022 0.000 1.835 527 H HN 0.558 nan 8.280 nan 0.000 0.567 528 H N -0.413 118.717 119.070 0.099 0.000 3.004 528 H HA 0.224 4.785 4.556 0.007 0.000 0.316 528 H C 1.151 176.481 175.328 0.003 0.000 1.014 528 H CA 1.500 57.553 56.048 0.008 0.000 1.454 528 H CB -0.053 29.706 29.762 -0.004 0.000 1.472 528 H HN 0.975 nan 8.280 nan 0.000 0.571 529 G N 3.750 112.163 108.800 -0.645 0.000 2.175 529 G HA2 -0.264 3.700 3.960 0.007 0.000 0.244 529 G HA3 -0.264 3.700 3.960 0.007 0.000 0.244 529 G C -0.109 174.665 174.900 -0.209 0.000 0.982 529 G CA 0.045 44.869 45.100 -0.460 0.000 0.641 529 G HN 0.713 nan 8.290 nan 0.000 0.527 530 D N 0.591 120.907 120.400 -0.141 0.000 2.443 530 D HA 0.444 5.088 4.640 0.007 0.000 0.239 530 D C 0.996 177.227 176.300 -0.114 0.000 1.136 530 D CA 0.341 54.293 54.000 -0.079 0.000 0.879 530 D CB 0.456 41.228 40.800 -0.045 0.000 1.195 530 D HN 0.408 nan 8.370 nan 0.000 0.443 531 R N 1.698 122.151 120.500 -0.078 0.000 2.387 531 R HA 0.576 4.920 4.340 0.007 0.000 0.314 531 R C -0.372 175.904 176.300 -0.039 0.000 0.958 531 R CA -0.592 55.452 56.100 -0.093 0.000 0.846 531 R CB 1.436 31.708 30.300 -0.047 0.000 1.147 531 R HN 0.342 nan 8.270 nan 0.000 0.447 532 I N 3.990 124.496 120.570 -0.106 0.000 2.433 532 I HA 0.302 4.476 4.170 0.007 0.000 0.292 532 I C -1.000 175.082 176.117 -0.058 0.000 1.001 532 I CA -1.121 60.041 61.300 -0.230 0.000 1.119 532 I CB 1.872 39.473 38.000 -0.665 0.000 1.289 532 I HN 0.289 nan 8.210 nan 0.000 0.438 533 L N 6.953 128.182 121.223 0.009 0.000 2.305 533 L HA 0.546 4.890 4.340 0.007 0.000 0.284 533 L C -1.453 175.502 176.870 0.143 0.000 1.013 533 L CA -0.098 54.838 54.840 0.160 0.000 0.819 533 L CB 1.029 43.181 42.059 0.154 0.000 1.227 533 L HN 0.428 nan 8.230 nan 0.000 0.417 534 W N 5.723 127.222 121.300 0.332 0.000 2.573 534 W HA 0.608 5.272 4.660 0.007 0.000 0.326 534 W C 0.828 177.460 176.519 0.189 0.000 1.049 534 W CA 0.056 57.539 57.345 0.230 0.000 1.220 534 W CB 1.339 30.811 29.460 0.020 0.000 1.373 534 W HN 0.909 nan 8.180 nan 0.000 0.507 535 G N 2.566 111.617 108.800 0.418 0.000 2.582 535 G HA2 -0.408 3.556 3.960 0.007 0.000 0.288 535 G HA3 -0.408 3.556 3.960 0.007 0.000 0.288 535 G C 1.079 176.133 174.900 0.257 0.000 1.247 535 G CA 0.724 46.003 45.100 0.299 0.000 0.972 535 G HN 0.591 nan 8.290 nan 0.000 0.557 536 N N 0.249 119.064 118.700 0.190 0.000 2.173 536 N HA -0.081 4.663 4.740 0.007 0.000 0.184 536 N C 1.280 176.811 175.510 0.034 0.000 1.025 536 N CA 1.602 54.709 53.050 0.096 0.000 0.852 536 N CB 0.084 38.610 38.487 0.065 0.000 0.998 536 N HN 0.481 nan 8.380 nan 0.000 0.427 537 N N -0.402 118.318 118.700 0.034 0.000 2.471 537 N HA 0.093 4.838 4.740 0.007 0.000 0.270 537 N C -1.678 173.781 175.510 -0.085 0.000 1.490 537 N CA -0.173 52.844 53.050 -0.054 0.000 0.850 537 N CB -0.153 38.268 38.487 -0.111 0.000 1.411 537 N HN 0.120 nan 8.380 nan 0.000 0.488 538 H N 0.267 119.445 119.070 0.180 0.000 3.008 538 H HA 0.259 4.818 4.556 0.005 0.000 0.268 538 H C -1.051 174.480 175.328 0.338 0.000 1.323 538 H CA 0.014 56.239 56.048 0.295 0.000 1.401 538 H CB -0.074 29.995 29.762 0.512 0.000 1.556 538 H HN 0.089 nan 8.280 nan 0.000 0.502 539 F N 4.583 124.446 119.950 -0.146 0.000 2.375 539 F HA 0.404 4.934 4.527 0.006 0.000 0.361 539 F C -1.522 174.024 175.800 -0.423 0.000 1.117 539 F CA -1.614 56.281 58.000 -0.175 0.000 1.037 539 F CB -0.025 38.877 39.000 -0.164 0.000 1.192 539 F HN 0.256 nan 8.300 nan 0.000 0.452 540 F N 4.495 124.314 119.950 -0.218 0.000 2.593 540 F HA 0.615 5.145 4.527 0.005 0.000 0.320 540 F C -0.215 175.364 175.800 -0.369 0.000 1.060 540 F CA -0.979 56.881 58.000 -0.234 0.000 0.940 540 F CB 2.011 40.964 39.000 -0.078 0.000 1.268 540 F HN 0.316 nan 8.300 nan 0.000 0.475 541 R N 1.780 122.239 120.500 -0.068 0.000 2.670 541 R HA 0.706 5.051 4.340 0.007 0.000 0.289 541 R C -1.941 174.298 176.300 -0.100 0.000 0.965 541 R CA -0.935 55.075 56.100 -0.149 0.000 0.899 541 R CB 1.698 31.877 30.300 -0.202 0.000 1.173 541 R HN 0.683 nan 8.270 nan 0.000 0.456 542 L N 3.631 124.750 121.223 -0.172 0.000 2.275 542 L HA 0.413 4.757 4.340 0.007 0.000 0.288 542 L C -1.044 175.636 176.870 -0.316 0.000 1.046 542 L CA -0.156 54.566 54.840 -0.196 0.000 0.805 542 L CB 1.232 43.206 42.059 -0.141 0.000 1.193 542 L HN 0.587 nan 8.230 nan 0.000 0.426 543 N N 5.902 124.351 118.700 -0.420 0.000 2.476 543 N HA 0.389 5.133 4.740 0.007 0.000 0.257 543 N C -1.507 173.868 175.510 -0.225 0.000 0.970 543 N CA -0.312 52.494 53.050 -0.407 0.000 0.938 543 N CB 0.816 38.630 38.487 -1.122 0.000 1.144 543 N HN 0.626 nan 8.380 nan 0.000 0.500 544 L N 4.025 125.345 121.223 0.162 0.000 2.325 544 L HA 0.599 4.943 4.340 0.007 0.000 0.278 544 L C -1.746 175.111 176.870 -0.020 0.000 1.023 544 L CA -1.686 53.186 54.840 0.054 0.000 0.811 544 L CB 1.611 43.721 42.059 0.085 0.000 1.249 544 L HN 0.385 nan 8.230 nan 0.000 0.431 545 P HA 0.000 nan 4.420 nan 0.000 0.216 545 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 545 P CB 0.000 31.730 31.700 0.050 0.000 0.726