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 3l4f_1_A DATA FIRST_RESID 586 DATA SEQUENCE MEKSLVDTVY ALKDEVQELR QDNKKMKKSL EEEQRARKDL EKLVRKVLKN DATA SEQUENCE MNDPAWDETN L 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 586 M HA 0.000 nan 4.480 nan 0.000 0.227 586 M C 0.000 176.273 176.300 -0.046 0.000 1.140 586 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 586 M CB 0.000 32.535 32.600 -0.109 0.000 1.302 587 E N 0.962 121.147 120.200 -0.025 0.000 2.448 587 E HA 0.094 4.446 4.350 0.004 0.000 0.124 587 E C -1.354 175.244 176.600 -0.004 0.000 0.823 587 E CA 0.119 56.510 56.400 -0.014 0.000 1.382 587 E CB 0.827 30.518 29.700 -0.016 0.000 1.148 587 E HN 0.565 nan 8.360 nan 0.000 0.513 588 K N -0.456 119.945 120.400 0.002 0.000 2.328 588 K HA 0.378 4.701 4.320 0.004 0.000 0.246 588 K C 0.459 177.070 176.600 0.017 0.000 0.955 588 K CA -0.477 55.816 56.287 0.009 0.000 0.817 588 K CB 1.504 34.011 32.500 0.012 0.000 1.208 588 K HN -0.107 nan 8.250 nan 0.000 0.432 589 S N 0.525 116.235 115.700 0.016 0.000 2.400 589 S HA -0.132 4.340 4.470 0.004 0.000 0.232 589 S C 1.443 176.060 174.600 0.028 0.000 1.025 589 S CA 1.399 59.610 58.200 0.019 0.000 0.993 589 S CB -0.086 63.122 63.200 0.014 0.000 0.808 589 S HN 0.516 nan 8.310 nan 0.000 0.478 590 L N 1.298 122.539 121.223 0.030 0.000 2.034 590 L HA 0.082 4.424 4.340 0.004 0.000 0.203 590 L C 2.284 179.191 176.870 0.063 0.000 1.074 590 L CA 1.520 56.383 54.840 0.037 0.000 0.748 590 L CB -0.836 41.242 42.059 0.031 0.000 0.905 590 L HN 0.176 nan 8.230 nan 0.000 0.439 591 V N 0.213 120.170 119.914 0.071 0.000 2.363 591 V HA -0.373 3.749 4.120 0.004 0.000 0.254 591 V C 2.130 178.329 176.094 0.176 0.000 1.074 591 V CA 2.167 64.539 62.300 0.120 0.000 1.069 591 V CB -0.973 30.888 31.823 0.063 0.000 0.659 591 V HN 0.506 nan 8.190 nan 0.000 0.455 592 D N -0.540 119.923 120.400 0.105 0.000 2.183 592 D HA -0.063 4.580 4.640 0.004 0.000 0.205 592 D C 2.332 178.694 176.300 0.105 0.000 0.962 592 D CA 1.529 55.595 54.000 0.110 0.000 0.849 592 D CB -0.355 40.478 40.800 0.055 0.000 0.978 592 D HN 0.418 nan 8.370 nan 0.000 0.488 593 T N 0.899 115.493 114.554 0.068 0.000 2.737 593 T HA -0.111 4.241 4.350 0.004 0.000 0.269 593 T C 2.218 176.940 174.700 0.037 0.000 1.040 593 T CA 0.748 62.874 62.100 0.043 0.000 1.142 593 T CB -0.268 68.617 68.868 0.027 0.000 0.861 593 T HN -0.025 nan 8.240 nan 0.000 0.456 594 V N -0.134 119.810 119.914 0.049 0.000 2.307 594 V HA -0.117 4.006 4.120 0.004 0.000 0.245 594 V C 1.998 178.038 176.094 -0.091 0.000 1.045 594 V CA 1.422 63.712 62.300 -0.017 0.000 1.024 594 V CB -0.642 31.174 31.823 -0.012 0.000 0.651 594 V HN 0.483 nan 8.190 nan 0.000 0.449 595 Y N 0.164 120.464 120.300 -0.000 0.000 2.571 595 Y HA 0.030 4.582 4.550 0.004 0.000 0.294 595 Y C 2.207 178.107 175.900 -0.000 0.000 1.141 595 Y CA 0.715 58.815 58.100 -0.000 0.000 1.308 595 Y CB -0.485 37.975 38.460 -0.000 0.000 1.002 595 Y HN 0.212 nan 8.280 nan 0.000 0.551 596 A N -0.249 122.619 122.820 0.081 0.000 1.844 596 A HA -0.079 4.243 4.320 0.004 0.000 0.212 596 A C 2.183 179.770 177.584 0.004 0.000 1.221 596 A CA 0.829 52.894 52.037 0.046 0.000 0.607 596 A CB -0.992 18.032 19.000 0.040 0.000 0.878 596 A HN 0.378 nan 8.150 nan 0.000 0.451 597 L N -0.045 121.169 121.223 -0.015 0.000 2.021 597 L HA -0.292 4.050 4.340 0.004 0.000 0.215 597 L C 2.701 179.539 176.870 -0.053 0.000 1.074 597 L CA 2.439 57.260 54.840 -0.032 0.000 0.760 597 L CB -0.393 41.643 42.059 -0.039 0.000 0.889 597 L HN 0.597 nan 8.230 nan 0.000 0.433 598 K N -0.193 120.148 120.400 -0.099 0.000 2.034 598 K HA -0.276 4.046 4.320 0.004 0.000 0.214 598 K C 1.667 178.231 176.600 -0.060 0.000 1.051 598 K CA 2.272 58.483 56.287 -0.125 0.000 0.931 598 K CB -0.144 32.203 32.500 -0.254 0.000 0.715 598 K HN 0.369 nan 8.250 nan 0.000 0.446 599 D N 0.545 120.928 120.400 -0.027 0.000 2.084 599 D HA -0.152 4.490 4.640 0.004 0.000 0.194 599 D C 1.907 178.203 176.300 -0.005 0.000 0.990 599 D CA 1.395 55.396 54.000 0.000 0.000 0.826 599 D CB -0.245 40.569 40.800 0.024 0.000 0.971 599 D HN 0.395 nan 8.370 nan 0.000 0.453 600 E N 0.338 120.534 120.200 -0.007 0.000 2.070 600 E HA -0.158 4.194 4.350 0.004 0.000 0.197 600 E C 2.311 178.904 176.600 -0.012 0.000 1.004 600 E CA 0.896 57.292 56.400 -0.007 0.000 0.805 600 E CB -0.037 29.659 29.700 -0.007 0.000 0.744 600 E HN 0.086 nan 8.360 nan 0.000 0.451 601 V N 1.157 121.059 119.914 -0.020 0.000 2.343 601 V HA -0.291 3.831 4.120 0.004 0.000 0.247 601 V C 2.471 178.555 176.094 -0.017 0.000 1.051 601 V CA 2.037 64.324 62.300 -0.022 0.000 1.036 601 V CB -0.529 31.275 31.823 -0.032 0.000 0.654 601 V HN 0.301 nan 8.190 nan 0.000 0.451 602 Q N -0.648 119.142 119.800 -0.017 0.000 2.226 602 Q HA -0.215 4.127 4.340 0.004 0.000 0.204 602 Q C 2.263 178.259 176.000 -0.007 0.000 0.975 602 Q CA 1.240 57.036 55.803 -0.011 0.000 0.866 602 Q CB 0.056 28.789 28.738 -0.009 0.000 0.915 602 Q HN 0.589 nan 8.270 nan 0.000 0.440 603 E N 0.663 120.860 120.200 -0.005 0.000 2.028 603 E HA -0.159 4.194 4.350 0.004 0.000 0.191 603 E C 1.996 178.594 176.600 -0.004 0.000 0.988 603 E CA 0.691 57.089 56.400 -0.003 0.000 0.799 603 E CB -0.316 29.383 29.700 -0.001 0.000 0.755 603 E HN 0.392 nan 8.360 nan 0.000 0.447 604 L N 0.836 122.056 121.223 -0.006 0.000 2.191 604 L HA -0.198 4.144 4.340 0.004 0.000 0.212 604 L C 2.624 179.490 176.870 -0.006 0.000 1.103 604 L CA 0.964 55.801 54.840 -0.006 0.000 0.769 604 L CB -0.027 42.028 42.059 -0.008 0.000 0.908 604 L HN 0.005 nan 8.230 nan 0.000 0.438 605 R N -0.576 119.920 120.500 -0.007 0.000 2.075 605 R HA -0.170 4.172 4.340 0.004 0.000 0.232 605 R C 2.216 178.513 176.300 -0.005 0.000 1.126 605 R CA 1.579 57.675 56.100 -0.007 0.000 0.963 605 R CB -0.127 30.168 30.300 -0.008 0.000 0.858 605 R HN 0.421 nan 8.270 nan 0.000 0.435 606 Q N -0.092 119.705 119.800 -0.004 0.000 2.016 606 Q HA -0.132 4.210 4.340 0.004 0.000 0.200 606 Q C 1.661 177.659 176.000 -0.003 0.000 0.978 606 Q CA 1.841 57.642 55.803 -0.003 0.000 0.833 606 Q CB -0.087 28.650 28.738 -0.002 0.000 0.895 606 Q HN 0.370 nan 8.270 nan 0.000 0.427 607 D N 0.353 120.751 120.400 -0.003 0.000 2.203 607 D HA -0.169 4.473 4.640 0.004 0.000 0.199 607 D C 1.480 177.778 176.300 -0.003 0.000 0.997 607 D CA 1.056 55.054 54.000 -0.002 0.000 0.863 607 D CB -0.100 40.699 40.800 -0.003 0.000 0.928 607 D HN 0.153 nan 8.370 nan 0.000 0.458 608 N N 0.018 118.716 118.700 -0.004 0.000 2.135 608 N HA -0.044 4.698 4.740 0.004 0.000 0.186 608 N C 1.414 176.922 175.510 -0.003 0.000 1.027 608 N CA 0.769 53.817 53.050 -0.004 0.000 0.849 608 N CB -0.021 38.464 38.487 -0.005 0.000 1.002 608 N HN 0.116 nan 8.380 nan 0.000 0.425 609 K N 0.701 121.099 120.400 -0.003 0.000 2.211 609 K HA -0.063 4.259 4.320 0.004 0.000 0.204 609 K C 1.745 178.343 176.600 -0.003 0.000 1.047 609 K CA 1.038 57.324 56.287 -0.003 0.000 0.935 609 K CB 0.084 32.583 32.500 -0.003 0.000 0.728 609 K HN 0.203 nan 8.250 nan 0.000 0.452 610 K N -0.081 120.317 120.400 -0.002 0.000 2.044 610 K HA 0.015 4.337 4.320 0.004 0.000 0.204 610 K C 2.153 178.751 176.600 -0.002 0.000 1.049 610 K CA 0.910 57.196 56.287 -0.002 0.000 0.945 610 K CB -0.001 32.498 32.500 -0.002 0.000 0.724 610 K HN 0.044 nan 8.250 nan 0.000 0.440 611 M N 1.319 120.917 119.600 -0.003 0.000 2.073 611 M HA -0.221 4.261 4.480 0.004 0.000 0.258 611 M C 2.286 178.585 176.300 -0.003 0.000 1.070 611 M CA 1.749 57.047 55.300 -0.003 0.000 1.103 611 M CB -0.806 31.792 32.600 -0.003 0.000 1.321 611 M HN 0.016 nan 8.290 nan 0.000 0.405 612 K N 0.312 120.710 120.400 -0.003 0.000 2.103 612 K HA -0.209 4.113 4.320 0.004 0.000 0.207 612 K C 1.975 178.573 176.600 -0.003 0.000 1.048 612 K CA 1.636 57.922 56.287 -0.003 0.000 0.930 612 K CB -0.024 32.474 32.500 -0.003 0.000 0.716 612 K HN 0.024 nan 8.250 nan 0.000 0.444 613 K N -0.366 120.033 120.400 -0.003 0.000 2.155 613 K HA 0.048 4.371 4.320 0.004 0.000 0.203 613 K C 1.875 178.474 176.600 -0.003 0.000 1.052 613 K CA 1.344 57.630 56.287 -0.003 0.000 0.948 613 K CB 0.036 32.534 32.500 -0.002 0.000 0.728 613 K HN 0.047 nan 8.250 nan 0.000 0.448 614 S N 0.433 116.131 115.700 -0.003 0.000 2.357 614 S HA -0.067 4.405 4.470 0.004 0.000 0.221 614 S C 1.644 176.242 174.600 -0.003 0.000 1.031 614 S CA 0.993 59.191 58.200 -0.003 0.000 0.982 614 S CB -0.226 62.972 63.200 -0.003 0.000 0.853 614 S HN 0.119 nan 8.310 nan 0.000 0.458 615 L N 1.883 123.104 121.223 -0.003 0.000 2.012 615 L HA -0.145 4.198 4.340 0.004 0.000 0.210 615 L C 2.376 179.244 176.870 -0.003 0.000 1.073 615 L CA 1.623 56.461 54.840 -0.003 0.000 0.748 615 L CB -0.730 41.327 42.059 -0.003 0.000 0.891 615 L HN 0.303 nan 8.230 nan 0.000 0.431 616 E N -0.407 119.791 120.200 -0.003 0.000 2.048 616 E HA -0.312 4.040 4.350 0.004 0.000 0.202 616 E C 2.088 178.686 176.600 -0.004 0.000 1.021 616 E CA 2.022 58.420 56.400 -0.003 0.000 0.825 616 E CB -0.222 29.476 29.700 -0.003 0.000 0.756 616 E HN 0.585 nan 8.360 nan 0.000 0.454 617 E N 0.375 120.573 120.200 -0.003 0.000 2.058 617 E HA -0.252 4.100 4.350 0.004 0.000 0.194 617 E C 2.142 178.739 176.600 -0.004 0.000 0.997 617 E CA 1.207 57.605 56.400 -0.004 0.000 0.801 617 E CB -0.109 29.589 29.700 -0.003 0.000 0.746 617 E HN 0.111 nan 8.360 nan 0.000 0.450 618 E N 1.328 121.526 120.200 -0.004 0.000 2.097 618 E HA -0.238 4.114 4.350 0.004 0.000 0.196 618 E C 1.982 178.579 176.600 -0.004 0.000 1.000 618 E CA 1.628 58.025 56.400 -0.004 0.000 0.804 618 E CB -0.054 29.643 29.700 -0.004 0.000 0.740 618 E HN 0.293 nan 8.360 nan 0.000 0.454 619 Q N -0.467 119.330 119.800 -0.004 0.000 2.050 619 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 619 Q C 2.269 178.266 176.000 -0.005 0.000 0.980 619 Q CA 1.885 57.685 55.803 -0.005 0.000 0.840 619 Q CB -0.341 28.395 28.738 -0.004 0.000 0.898 619 Q HN 0.345 nan 8.270 nan 0.000 0.424 620 R N 0.156 120.653 120.500 -0.005 0.000 2.241 620 R HA -0.001 4.341 4.340 0.004 0.000 0.224 620 R C 1.768 178.064 176.300 -0.006 0.000 1.101 620 R CA 1.271 57.368 56.100 -0.005 0.000 0.995 620 R CB -0.210 30.087 30.300 -0.005 0.000 0.870 620 R HN 0.131 nan 8.270 nan 0.000 0.463 621 A N 0.869 123.686 122.820 -0.006 0.000 2.044 621 A HA 0.106 4.428 4.320 0.004 0.000 0.213 621 A C 2.126 179.706 177.584 -0.007 0.000 1.169 621 A CA 0.186 52.220 52.037 -0.006 0.000 0.724 621 A CB -0.236 18.761 19.000 -0.005 0.000 0.840 621 A HN 0.228 nan 8.150 nan 0.000 0.463 622 R N 0.479 120.975 120.500 -0.006 0.000 2.093 622 R HA -0.008 4.334 4.340 0.004 0.000 0.224 622 R C 1.611 177.906 176.300 -0.007 0.000 1.101 622 R CA 1.400 57.496 56.100 -0.006 0.000 0.979 622 R CB -0.220 30.076 30.300 -0.006 0.000 0.877 622 R HN 0.471 nan 8.270 nan 0.000 0.441 623 K N 0.112 120.508 120.400 -0.007 0.000 2.211 623 K HA -0.105 4.218 4.320 0.004 0.000 0.203 623 K C 1.370 177.964 176.600 -0.009 0.000 1.050 623 K CA 1.468 57.751 56.287 -0.008 0.000 0.945 623 K CB 0.044 32.540 32.500 -0.007 0.000 0.732 623 K HN 0.127 nan 8.250 nan 0.000 0.451 624 D N 0.861 121.256 120.400 -0.009 0.000 2.194 624 D HA -0.083 4.559 4.640 0.004 0.000 0.204 624 D C 1.630 177.923 176.300 -0.012 0.000 0.964 624 D CA 0.521 54.515 54.000 -0.011 0.000 0.846 624 D CB 0.069 40.863 40.800 -0.010 0.000 0.962 624 D HN 0.053 nan 8.370 nan 0.000 0.490 625 L N 0.693 121.909 121.223 -0.011 0.000 2.217 625 L HA -0.102 4.240 4.340 0.004 0.000 0.211 625 L C 1.754 178.617 176.870 -0.013 0.000 1.107 625 L CA 1.210 56.043 54.840 -0.012 0.000 0.783 625 L CB -0.016 42.038 42.059 -0.010 0.000 0.919 625 L HN 0.054 nan 8.230 nan 0.000 0.442 626 E N -0.220 119.973 120.200 -0.012 0.000 2.106 626 E HA -0.228 4.124 4.350 0.004 0.000 0.192 626 E C 2.016 178.608 176.600 -0.014 0.000 0.984 626 E CA 0.894 57.287 56.400 -0.012 0.000 0.806 626 E CB 0.106 29.800 29.700 -0.010 0.000 0.750 626 E HN 0.449 nan 8.360 nan 0.000 0.458 627 K N 0.342 120.733 120.400 -0.015 0.000 2.148 627 K HA -0.135 4.187 4.320 0.004 0.000 0.204 627 K C 2.000 178.587 176.600 -0.022 0.000 1.050 627 K CA 0.662 56.939 56.287 -0.017 0.000 0.942 627 K CB 0.005 32.495 32.500 -0.017 0.000 0.724 627 K HN -0.009 nan 8.250 nan 0.000 0.446 628 L N 0.318 121.529 121.223 -0.021 0.000 1.988 628 L HA -0.172 4.170 4.340 0.004 0.000 0.207 628 L C 2.191 179.045 176.870 -0.026 0.000 1.071 628 L CA 1.345 56.170 54.840 -0.026 0.000 0.744 628 L CB -0.598 41.447 42.059 -0.023 0.000 0.893 628 L HN -0.081 nan 8.230 nan 0.000 0.433 629 V N -0.410 119.492 119.914 -0.020 0.000 2.282 629 V HA -0.370 3.752 4.120 0.004 0.000 0.249 629 V C 2.718 178.800 176.094 -0.020 0.000 1.057 629 V CA 2.085 64.374 62.300 -0.018 0.000 1.032 629 V CB -0.699 31.115 31.823 -0.014 0.000 0.645 629 V HN 0.446 nan 8.190 nan 0.000 0.447 630 R N 0.473 120.962 120.500 -0.019 0.000 2.091 630 R HA -0.222 4.121 4.340 0.004 0.000 0.238 630 R C 2.404 178.690 176.300 -0.024 0.000 1.136 630 R CA 2.084 58.173 56.100 -0.019 0.000 0.959 630 R CB -0.208 30.082 30.300 -0.017 0.000 0.856 630 R HN 0.682 nan 8.270 nan 0.000 0.437 631 K N -0.383 120.000 120.400 -0.029 0.000 2.365 631 K HA 0.019 4.341 4.320 0.004 0.000 0.197 631 K C 1.522 178.095 176.600 -0.045 0.000 1.042 631 K CA 0.710 56.974 56.287 -0.039 0.000 0.987 631 K CB 0.334 32.808 32.500 -0.045 0.000 0.779 631 K HN 0.002 nan 8.250 nan 0.000 0.484 632 V N 1.565 121.456 119.914 -0.039 0.000 2.667 632 V HA -0.126 3.996 4.120 0.004 0.000 0.252 632 V C 2.080 178.155 176.094 -0.032 0.000 1.065 632 V CA 1.126 63.402 62.300 -0.040 0.000 1.083 632 V CB -0.243 31.561 31.823 -0.031 0.000 0.692 632 V HN 0.318 nan 8.190 nan 0.000 0.468 633 L N -0.404 120.804 121.223 -0.026 0.000 2.068 633 L HA -0.083 4.259 4.340 0.004 0.000 0.204 633 L C 2.492 179.350 176.870 -0.019 0.000 1.076 633 L CA 1.442 56.271 54.840 -0.019 0.000 0.753 633 L CB -0.553 41.497 42.059 -0.015 0.000 0.910 633 L HN 0.212 nan 8.230 nan 0.000 0.439 634 K N 0.679 121.065 120.400 -0.023 0.000 2.218 634 K HA -0.188 4.134 4.320 0.004 0.000 0.205 634 K C 1.517 178.103 176.600 -0.024 0.000 1.046 634 K CA 1.732 58.005 56.287 -0.022 0.000 0.933 634 K CB -0.061 32.423 32.500 -0.026 0.000 0.728 634 K HN 0.483 nan 8.250 nan 0.000 0.454 635 N N -0.595 118.084 118.700 -0.036 0.000 2.415 635 N HA -0.018 4.724 4.740 0.004 0.000 0.176 635 N C 1.569 177.067 175.510 -0.020 0.000 1.042 635 N CA 0.296 53.322 53.050 -0.040 0.000 0.902 635 N CB 0.104 38.545 38.487 -0.077 0.000 0.986 635 N HN 0.125 nan 8.380 nan 0.000 0.447 636 M N 0.986 120.577 119.600 -0.016 0.000 2.175 636 M HA -0.094 4.388 4.480 0.004 0.000 0.264 636 M C 1.807 178.108 176.300 0.002 0.000 1.063 636 M CA 1.359 56.656 55.300 -0.006 0.000 1.119 636 M CB -0.965 31.631 32.600 -0.007 0.000 1.377 636 M HN 0.200 nan 8.290 nan 0.000 0.415 637 N N 0.556 119.255 118.700 -0.001 0.000 2.131 637 N HA -0.097 4.646 4.740 0.004 0.000 0.190 637 N C 0.270 175.786 175.510 0.009 0.000 1.055 637 N CA 1.148 54.200 53.050 0.003 0.000 0.853 637 N CB 0.127 38.614 38.487 0.000 0.000 1.035 637 N HN 0.048 nan 8.380 nan 0.000 0.440 638 D N -0.225 120.179 120.400 0.007 0.000 2.479 638 D HA 0.272 4.914 4.640 0.004 0.000 0.247 638 D C -1.814 174.496 176.300 0.018 0.000 1.119 638 D CA -1.952 52.057 54.000 0.015 0.000 0.922 638 D CB 1.066 41.873 40.800 0.012 0.000 1.014 638 D HN 0.115 nan 8.370 nan 0.000 0.510 639 P HA -0.267 nan 4.420 nan 0.000 0.222 639 P C 0.805 178.142 177.300 0.061 0.000 1.157 639 P CA 2.752 65.881 63.100 0.048 0.000 0.905 639 P CB 0.293 32.050 31.700 0.095 0.000 0.792 640 A N -5.326 117.553 122.820 0.099 0.000 4.152 640 A HA -0.223 4.099 4.320 0.004 0.000 0.256 640 A C 0.448 178.231 177.584 0.331 0.000 0.844 640 A CA 1.124 53.243 52.037 0.136 0.000 1.324 640 A CB -2.546 16.482 19.000 0.046 0.000 1.032 640 A HN 0.380 nan 8.150 nan 0.000 0.773 641 W N 0.602 121.902 121.300 -0.000 0.000 2.335 641 W HA 0.520 5.180 4.660 0.000 0.000 0.307 641 W C -0.313 176.206 176.519 -0.000 0.000 1.117 641 W CA -0.290 57.055 57.345 -0.000 0.000 1.228 641 W CB 0.814 30.274 29.460 -0.000 0.000 1.240 641 W HN 0.406 nan 8.180 nan 0.000 0.468 642 D N 3.084 123.542 120.400 0.096 0.000 2.433 642 D HA 0.319 4.962 4.640 0.004 0.000 0.236 642 D C -1.058 175.207 176.300 -0.058 0.000 1.026 642 D CA -0.279 53.737 54.000 0.027 0.000 0.884 642 D CB 1.911 42.728 40.800 0.027 0.000 1.384 642 D HN 0.374 nan 8.370 nan 0.000 0.477 643 E N 0.511 120.691 120.200 -0.033 0.000 2.248 643 E HA 0.554 4.906 4.350 0.004 0.000 0.267 643 E C -1.009 175.570 176.600 -0.035 0.000 0.877 643 E CA -0.812 55.557 56.400 -0.052 0.000 0.759 643 E CB 2.218 31.896 29.700 -0.037 0.000 1.182 643 E HN 0.174 nan 8.360 nan 0.000 0.418 644 T N 2.204 116.733 114.554 -0.042 0.000 2.921 644 T HA 0.299 4.651 4.350 0.004 0.000 0.297 644 T C -0.708 173.975 174.700 -0.029 0.000 1.013 644 T CA -0.953 61.129 62.100 -0.030 0.000 0.990 644 T CB 0.894 69.745 68.868 -0.028 0.000 1.023 644 T HN 0.260 nan 8.240 nan 0.000 0.447 645 N N 3.206 121.893 118.700 -0.021 0.000 2.444 645 N HA 0.559 5.302 4.740 0.004 0.000 0.271 645 N C -0.570 174.929 175.510 -0.018 0.000 1.069 645 N CA -0.178 52.860 53.050 -0.019 0.000 0.965 645 N CB 0.822 39.300 38.487 -0.014 0.000 1.092 645 N HN 0.498 nan 8.380 nan 0.000 0.476 646 L N 0.000 121.211 121.223 -0.019 0.000 2.949 646 L HA 0.000 4.342 4.340 0.004 0.000 0.249 646 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 646 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 646 L HN 0.000 nan 8.230 nan 0.000 0.502