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 3i08_1_D DATA FIRST_RESID 1672 DATA SEQUENCE VRGSIVYLEI DNRQcVQASS QcFQSATDVA AFLGALASLG SLNIPYKIEA DATA SEQUENCE VQSETVEP 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 1672 V HA 0.000 nan 4.120 nan 0.000 0.244 1672 V C 0.000 176.101 176.094 0.012 0.000 1.182 1672 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1672 V CB 0.000 31.831 31.823 0.013 0.000 1.184 1673 R N 1.496 122.003 120.500 0.011 0.000 2.078 1673 R HA 0.670 5.009 4.340 -0.001 0.000 0.224 1673 R C 1.500 177.809 176.300 0.015 0.000 1.149 1673 R CA 2.598 58.705 56.100 0.012 0.000 0.916 1673 R CB -0.402 29.904 30.300 0.009 0.000 0.821 1673 R HN 2.250 nan 8.270 nan 0.000 0.434 1674 G N -2.231 106.577 108.800 0.014 0.000 3.214 1674 G HA2 0.502 4.462 3.960 -0.001 0.000 0.188 1674 G HA3 0.502 4.462 3.960 -0.001 0.000 0.188 1674 G C -0.942 173.965 174.900 0.013 0.000 1.126 1674 G CA 0.439 45.549 45.100 0.017 0.000 0.796 1674 G HN 0.601 nan 8.290 nan 0.000 0.631 1675 S N -0.580 115.123 115.700 0.005 0.000 2.536 1675 S HA 0.571 5.041 4.470 -0.001 0.000 0.287 1675 S C -0.985 173.598 174.600 -0.028 0.000 1.101 1675 S CA -0.386 57.813 58.200 -0.002 0.000 0.950 1675 S CB 1.714 64.913 63.200 -0.001 0.000 1.056 1675 S HN 0.689 nan 8.310 nan 0.000 0.481 1676 I N 3.501 124.055 120.570 -0.027 0.000 2.355 1676 I HA 0.630 4.799 4.170 -0.001 0.000 0.288 1676 I C -1.175 174.884 176.117 -0.098 0.000 0.999 1676 I CA -0.722 60.525 61.300 -0.088 0.000 1.163 1676 I CB 0.474 38.436 38.000 -0.063 0.000 1.316 1676 I HN 0.404 nan 8.210 nan 0.000 0.454 1677 V N 5.439 125.241 119.914 -0.185 0.000 2.769 1677 V HA 0.480 4.600 4.120 -0.001 0.000 0.312 1677 V C -1.018 174.905 176.094 -0.284 0.000 1.058 1677 V CA -0.760 61.471 62.300 -0.115 0.000 0.952 1677 V CB 1.403 33.175 31.823 -0.085 0.000 1.019 1677 V HN 0.611 nan 8.190 nan 0.000 0.445 1678 Y N 2.966 123.252 120.300 -0.023 0.000 2.334 1678 Y HA 0.736 5.286 4.550 -0.001 0.000 0.336 1678 Y C -0.197 175.691 175.900 -0.020 0.000 0.960 1678 Y CA -0.518 57.570 58.100 -0.019 0.000 1.164 1678 Y CB 1.700 40.151 38.460 -0.015 0.000 1.155 1678 Y HN 0.467 nan 8.280 nan 0.000 0.478 1679 L N 4.296 125.562 121.223 0.070 0.000 2.365 1679 L HA 0.519 4.858 4.340 -0.001 0.000 0.273 1679 L C -0.462 176.432 176.870 0.040 0.000 1.000 1679 L CA -0.963 53.899 54.840 0.036 0.000 0.819 1679 L CB 1.701 43.755 42.059 -0.009 0.000 1.284 1679 L HN 0.516 nan 8.230 nan 0.000 0.418 1680 E N 3.481 123.702 120.200 0.035 0.000 2.248 1680 E HA 0.448 4.798 4.350 -0.001 0.000 0.272 1680 E C -0.779 175.834 176.600 0.022 0.000 1.008 1680 E CA -0.737 55.680 56.400 0.028 0.000 0.856 1680 E CB 2.613 32.328 29.700 0.026 0.000 1.120 1680 E HN 0.257 nan 8.360 nan 0.000 0.397 1681 I N 2.086 122.671 120.570 0.025 0.000 2.412 1681 I HA 0.142 4.312 4.170 -0.001 0.000 0.279 1681 I C 0.188 176.319 176.117 0.024 0.000 1.063 1681 I CA -0.812 60.505 61.300 0.028 0.000 1.193 1681 I CB 0.062 38.091 38.000 0.048 0.000 1.370 1681 I HN 0.291 nan 8.210 nan 0.000 0.479 1682 D N 4.366 124.775 120.400 0.015 0.000 2.389 1682 D HA 0.115 4.754 4.640 -0.001 0.000 0.247 1682 D C 0.422 176.725 176.300 0.005 0.000 1.128 1682 D CA 0.425 54.431 54.000 0.010 0.000 0.884 1682 D CB 1.103 41.907 40.800 0.006 0.000 1.194 1682 D HN 0.491 nan 8.370 nan 0.000 0.441 1683 N N 1.416 120.118 118.700 0.002 0.000 2.170 1683 N HA 0.009 4.749 4.740 -0.001 0.000 0.222 1683 N C 1.397 176.900 175.510 -0.012 0.000 1.218 1683 N CA -0.273 52.772 53.050 -0.008 0.000 0.889 1683 N CB 0.768 39.251 38.487 -0.005 0.000 1.083 1683 N HN 0.384 nan 8.380 nan 0.000 0.520 1684 R N 0.486 120.982 120.500 -0.007 0.000 2.249 1684 R HA -0.089 4.250 4.340 -0.001 0.000 0.230 1684 R C 1.184 177.477 176.300 -0.012 0.000 1.121 1684 R CA 1.330 57.425 56.100 -0.008 0.000 0.997 1684 R CB -0.023 30.274 30.300 -0.005 0.000 0.867 1684 R HN 0.255 nan 8.270 nan 0.000 0.465 1685 Q N 0.280 120.070 119.800 -0.016 0.000 2.471 1685 Q HA 0.012 4.351 4.340 -0.001 0.000 0.241 1685 Q C 2.519 178.502 176.000 -0.027 0.000 0.886 1685 Q CA 1.065 56.857 55.803 -0.019 0.000 0.953 1685 Q CB 0.429 29.158 28.738 -0.016 0.000 1.108 1685 Q HN 0.576 nan 8.270 nan 0.000 0.575 1686 c N 0.394 118.972 118.600 -0.036 0.000 2.432 1686 c HA 0.001 4.570 4.570 -0.001 0.000 0.280 1686 c C 2.495 176.553 174.090 -0.054 0.000 1.353 1686 c CA 0.488 56.786 56.329 -0.052 0.000 1.766 1686 c CB -1.573 40.893 42.510 -0.074 0.000 1.924 1686 c HN 0.280 nan 8.230 nan 0.000 0.509 1687 V N -0.142 119.746 119.914 -0.044 0.000 2.828 1687 V HA -0.209 3.910 4.120 -0.001 0.000 0.260 1687 V C 2.395 178.469 176.094 -0.033 0.000 1.101 1687 V CA 2.109 64.386 62.300 -0.039 0.000 1.123 1687 V CB -1.232 30.575 31.823 -0.027 0.000 0.704 1687 V HN 0.713 nan 8.190 nan 0.000 0.493 1688 Q N 1.064 120.847 119.800 -0.029 0.000 2.107 1688 Q HA 0.166 4.506 4.340 -0.001 0.000 0.195 1688 Q C 2.562 178.546 176.000 -0.027 0.000 0.964 1688 Q CA 1.295 57.083 55.803 -0.024 0.000 0.833 1688 Q CB -0.357 28.370 28.738 -0.019 0.000 0.910 1688 Q HN 0.654 nan 8.270 nan 0.000 0.465 1689 A N 1.431 124.232 122.820 -0.031 0.000 1.908 1689 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 1689 A C 1.510 179.072 177.584 -0.037 0.000 1.181 1689 A CA 1.782 53.800 52.037 -0.032 0.000 0.627 1689 A CB -0.122 18.857 19.000 -0.035 0.000 0.818 1689 A HN 0.479 nan 8.150 nan 0.000 0.445 1690 S N -4.034 111.638 115.700 -0.047 0.000 2.761 1690 S HA 0.370 4.839 4.470 -0.001 0.000 0.290 1690 S C 0.340 174.903 174.600 -0.063 0.000 1.222 1690 S CA 0.455 58.623 58.200 -0.052 0.000 0.954 1690 S CB 0.275 63.439 63.200 -0.060 0.000 1.281 1690 S HN 0.770 nan 8.310 nan 0.000 0.527 1691 S N -0.494 115.165 115.700 -0.069 0.000 2.540 1691 S HA 0.257 4.727 4.470 -0.001 0.000 0.222 1691 S C 0.387 174.920 174.600 -0.111 0.000 1.008 1691 S CA -0.373 57.784 58.200 -0.072 0.000 0.939 1691 S CB -0.373 62.796 63.200 -0.052 0.000 0.865 1691 S HN 0.641 nan 8.310 nan 0.000 0.499 1692 Q N 1.537 121.251 119.800 -0.143 0.000 3.179 1692 Q HA 0.269 4.609 4.340 -0.001 0.000 0.328 1692 Q C -0.778 175.012 176.000 -0.350 0.000 1.336 1692 Q CA -0.224 55.442 55.803 -0.229 0.000 0.939 1692 Q CB -0.529 28.090 28.738 -0.198 0.000 1.658 1692 Q HN 0.509 nan 8.270 nan 0.000 0.486 1693 c N 0.216 118.632 118.600 -0.307 0.000 2.529 1693 c HA 0.547 5.117 4.570 -0.001 0.000 0.329 1693 c C -0.251 173.666 174.090 -0.288 0.000 1.194 1693 c CA -0.992 55.142 56.329 -0.324 0.000 1.779 1693 c CB 0.710 43.130 42.510 -0.151 0.000 2.322 1693 c HN 0.413 nan 8.230 nan 0.000 0.500 1694 F N 1.490 121.399 119.950 -0.069 0.000 2.411 1694 F HA 0.297 4.823 4.527 -0.001 0.000 0.355 1694 F C 1.410 177.191 175.800 -0.031 0.000 1.117 1694 F CA -0.125 57.846 58.000 -0.049 0.000 1.139 1694 F CB 0.827 39.792 39.000 -0.058 0.000 1.120 1694 F HN 0.640 nan 8.300 nan 0.000 0.493 1695 Q N 0.965 120.877 119.800 0.185 0.000 2.444 1695 Q HA 0.058 4.398 4.340 -0.001 0.000 0.206 1695 Q C 0.187 176.234 176.000 0.079 0.000 0.948 1695 Q CA 0.301 56.161 55.803 0.097 0.000 0.946 1695 Q CB 0.396 29.174 28.738 0.067 0.000 1.027 1695 Q HN 0.495 nan 8.270 nan 0.000 0.513 1696 S N -1.473 114.280 115.700 0.090 0.000 2.614 1696 S HA 0.543 5.013 4.470 -0.001 0.000 0.275 1696 S C 0.208 174.790 174.600 -0.030 0.000 1.161 1696 S CA -0.276 57.940 58.200 0.027 0.000 0.969 1696 S CB 1.644 64.856 63.200 0.019 0.000 1.059 1696 S HN 0.126 nan 8.310 nan 0.000 0.482 1697 A N 3.873 126.675 122.820 -0.029 0.000 1.972 1697 A HA 0.028 4.348 4.320 -0.001 0.000 0.219 1697 A C 2.039 179.560 177.584 -0.104 0.000 1.169 1697 A CA 2.401 54.404 52.037 -0.057 0.000 0.635 1697 A CB -1.618 17.369 19.000 -0.022 0.000 0.810 1697 A HN 0.928 nan 8.150 nan 0.000 0.446 1698 T N 0.473 114.976 114.554 -0.085 0.000 2.635 1698 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 1698 T C 1.539 176.134 174.700 -0.175 0.000 1.040 1698 T CA 1.687 63.729 62.100 -0.097 0.000 1.156 1698 T CB -0.473 68.358 68.868 -0.061 0.000 0.863 1698 T HN 0.495 nan 8.240 nan 0.000 0.430 1699 D N 0.581 120.832 120.400 -0.249 0.000 2.144 1699 D HA -0.057 4.582 4.640 -0.001 0.000 0.199 1699 D C 2.307 178.096 176.300 -0.852 0.000 0.984 1699 D CA 0.643 54.365 54.000 -0.464 0.000 0.834 1699 D CB -0.396 40.149 40.800 -0.426 0.000 0.955 1699 D HN 0.214 nan 8.370 nan 0.000 0.465 1700 V N 1.887 121.320 119.914 -0.801 0.000 2.233 1700 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 1700 V C 2.679 178.632 176.094 -0.234 0.000 1.050 1700 V CA 1.998 63.944 62.300 -0.589 0.000 1.010 1700 V CB -0.994 30.697 31.823 -0.220 0.000 0.637 1700 V HN 0.180 nan 8.190 nan 0.000 0.444 1701 A N 0.123 122.844 122.820 -0.165 0.000 1.903 1701 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 1701 A C 2.457 180.000 177.584 -0.068 0.000 1.191 1701 A CA 2.880 54.864 52.037 -0.087 0.000 0.638 1701 A CB -1.082 17.869 19.000 -0.081 0.000 0.823 1701 A HN 0.673 nan 8.150 nan 0.000 0.451 1702 A N -1.293 121.467 122.820 -0.100 0.000 1.873 1702 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 1702 A C 2.092 179.669 177.584 -0.011 0.000 1.193 1702 A CA 1.888 53.889 52.037 -0.060 0.000 0.629 1702 A CB -0.887 18.072 19.000 -0.070 0.000 0.826 1702 A HN 0.751 nan 8.150 nan 0.000 0.447 1703 F N 0.354 120.224 119.950 -0.133 0.000 2.065 1703 F HA -0.207 4.320 4.527 0.000 0.000 0.298 1703 F C 2.057 177.857 175.800 -0.001 0.000 1.112 1703 F CA 1.988 59.981 58.000 -0.013 0.000 1.212 1703 F CB -0.311 38.738 39.000 0.082 0.000 0.975 1703 F HN 0.168 nan 8.300 nan 0.000 0.476 1704 L N -0.304 121.004 121.223 0.140 0.000 1.989 1704 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 1704 L C 2.825 179.675 176.870 -0.034 0.000 1.071 1704 L CA 1.574 56.447 54.840 0.054 0.000 0.749 1704 L CB -1.603 40.493 42.059 0.062 0.000 0.890 1704 L HN 0.351 nan 8.230 nan 0.000 0.431 1705 G N -0.684 108.092 108.800 -0.040 0.000 2.469 1705 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.219 1705 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.219 1705 G C 1.716 176.568 174.900 -0.080 0.000 1.150 1705 G CA 0.969 46.038 45.100 -0.052 0.000 0.763 1705 G HN 0.512 nan 8.290 nan 0.000 0.561 1706 A N 0.436 123.184 122.820 -0.120 0.000 1.877 1706 A HA 0.103 4.422 4.320 -0.001 0.000 0.216 1706 A C 2.456 179.928 177.584 -0.186 0.000 1.186 1706 A CA 1.317 53.260 52.037 -0.157 0.000 0.620 1706 A CB -0.505 18.372 19.000 -0.204 0.000 0.822 1706 A HN 0.349 nan 8.150 nan 0.000 0.443 1707 L N -0.748 120.320 121.223 -0.259 0.000 2.012 1707 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 1707 L C 3.142 179.951 176.870 -0.102 0.000 1.073 1707 L CA 1.253 55.969 54.840 -0.207 0.000 0.748 1707 L CB -0.555 41.386 42.059 -0.197 0.000 0.891 1707 L HN 0.481 nan 8.230 nan 0.000 0.431 1708 A N -0.080 122.696 122.820 -0.074 0.000 1.917 1708 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 1708 A C 2.388 179.946 177.584 -0.042 0.000 1.182 1708 A CA 2.294 54.306 52.037 -0.042 0.000 0.633 1708 A CB -0.795 18.186 19.000 -0.032 0.000 0.819 1708 A HN 0.591 nan 8.150 nan 0.000 0.448 1709 S N -1.421 114.247 115.700 -0.054 0.000 2.555 1709 S HA 0.110 4.579 4.470 -0.001 0.000 0.230 1709 S C 1.244 175.819 174.600 -0.042 0.000 0.978 1709 S CA 0.783 58.957 58.200 -0.044 0.000 0.934 1709 S CB -0.069 63.103 63.200 -0.047 0.000 0.766 1709 S HN 0.257 nan 8.310 nan 0.000 0.533 1710 L N 1.115 122.308 121.223 -0.050 0.000 2.640 1710 L HA 0.365 4.705 4.340 -0.001 0.000 0.230 1710 L C 1.639 178.490 176.870 -0.031 0.000 1.123 1710 L CA 1.008 55.823 54.840 -0.042 0.000 0.900 1710 L CB -1.114 40.912 42.059 -0.054 0.000 1.146 1710 L HN 0.586 nan 8.230 nan 0.000 0.484 1711 G N 1.096 109.880 108.800 -0.028 0.000 2.321 1711 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.287 1711 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.287 1711 G C 0.752 175.643 174.900 -0.015 0.000 1.018 1711 G CA 0.791 45.880 45.100 -0.018 0.000 0.855 1711 G HN 0.525 nan 8.290 nan 0.000 0.507 1712 S N -1.661 114.026 115.700 -0.022 0.000 2.741 1712 S HA 0.454 4.924 4.470 -0.001 0.000 0.247 1712 S C 0.452 175.048 174.600 -0.005 0.000 1.050 1712 S CA -0.244 57.948 58.200 -0.013 0.000 1.025 1712 S CB 0.762 63.953 63.200 -0.016 0.000 0.897 1712 S HN 0.829 nan 8.310 nan 0.000 0.508 1713 L N 3.509 124.730 121.223 -0.004 0.000 2.384 1713 L HA 0.419 4.759 4.340 -0.001 0.000 0.258 1713 L C -0.801 176.090 176.870 0.035 0.000 1.266 1713 L CA 0.039 54.890 54.840 0.019 0.000 1.162 1713 L CB -0.780 41.289 42.059 0.015 0.000 1.375 1713 L HN 0.203 nan 8.230 nan 0.000 0.420 1714 N N 6.418 125.141 118.700 0.039 0.000 2.719 1714 N HA 0.335 5.074 4.740 -0.001 0.000 0.243 1714 N C -0.445 175.096 175.510 0.052 0.000 1.104 1714 N CA 0.021 53.093 53.050 0.037 0.000 0.981 1714 N CB 0.357 38.860 38.487 0.027 0.000 1.290 1714 N HN 0.616 nan 8.380 nan 0.000 0.513 1715 I N -2.082 118.528 120.570 0.066 0.000 3.174 1715 I HA 0.597 4.767 4.170 -0.001 0.000 0.313 1715 I C -2.335 173.825 176.117 0.072 0.000 1.155 1715 I CA -2.293 59.063 61.300 0.094 0.000 0.977 1715 I CB 2.184 40.280 38.000 0.159 0.000 1.248 1715 I HN -0.097 nan 8.210 nan 0.000 0.453 1716 P HA 0.377 nan 4.420 nan 0.000 0.211 1716 P C -1.679 175.377 177.300 -0.407 0.000 1.833 1716 P CA -0.028 62.965 63.100 -0.178 0.000 0.938 1716 P CB -0.741 30.797 31.700 -0.270 0.000 1.808 1717 Y N -1.184 119.119 120.300 0.004 0.000 2.442 1717 Y HA 0.488 5.038 4.550 -0.000 0.000 0.330 1717 Y C 0.597 176.497 175.900 -0.000 0.000 1.100 1717 Y CA -1.429 56.672 58.100 0.002 0.000 1.034 1717 Y CB 1.275 39.737 38.460 0.002 0.000 1.285 1717 Y HN -0.199 nan 8.280 nan 0.000 0.440 1718 K N 2.955 123.440 120.400 0.142 0.000 2.349 1718 K HA 0.540 4.860 4.320 -0.001 0.000 0.289 1718 K C -0.700 175.946 176.600 0.076 0.000 1.064 1718 K CA -0.243 56.093 56.287 0.082 0.000 0.947 1718 K CB -0.210 32.318 32.500 0.046 0.000 1.007 1718 K HN 0.633 nan 8.250 nan 0.000 0.478 1719 I N 2.553 123.155 120.570 0.053 0.000 2.371 1719 I HA 0.093 4.262 4.170 -0.001 0.000 0.290 1719 I C 1.622 177.742 176.117 0.005 0.000 1.028 1719 I CA 0.003 61.314 61.300 0.019 0.000 1.345 1719 I CB 1.901 39.904 38.000 0.005 0.000 1.407 1719 I HN 0.918 nan 8.210 nan 0.000 0.501 1720 E N 5.441 125.638 120.200 -0.005 0.000 2.127 1720 E HA 0.222 4.571 4.350 -0.001 0.000 0.191 1720 E C -0.085 176.504 176.600 -0.018 0.000 0.964 1720 E CA 0.412 56.807 56.400 -0.008 0.000 0.832 1720 E CB 0.636 30.332 29.700 -0.007 0.000 0.790 1720 E HN 0.669 nan 8.360 nan 0.000 0.465 1721 A N 0.452 123.254 122.820 -0.030 0.000 2.547 1721 A HA 0.577 4.897 4.320 -0.001 0.000 0.297 1721 A C -1.580 175.973 177.584 -0.052 0.000 1.056 1721 A CA -0.494 51.522 52.037 -0.037 0.000 0.688 1721 A CB 2.097 21.075 19.000 -0.036 0.000 1.282 1721 A HN -0.023 nan 8.150 nan 0.000 0.400 1722 V N 1.941 121.824 119.914 -0.051 0.000 2.686 1722 V HA 0.724 4.843 4.120 -0.001 0.000 0.306 1722 V C -0.706 175.352 176.094 -0.060 0.000 1.065 1722 V CA -0.193 62.069 62.300 -0.063 0.000 0.894 1722 V CB 1.806 33.598 31.823 -0.050 0.000 1.004 1722 V HN 1.030 nan 8.190 nan 0.000 0.424 1723 Q N 2.228 121.985 119.800 -0.073 0.000 2.511 1723 Q HA 0.568 4.907 4.340 -0.001 0.000 0.289 1723 Q C -1.407 174.559 176.000 -0.057 0.000 1.021 1723 Q CA -0.397 55.371 55.803 -0.058 0.000 0.785 1723 Q CB 2.620 31.329 28.738 -0.048 0.000 1.472 1723 Q HN 0.725 nan 8.270 nan 0.000 0.411 1724 S N 0.403 116.080 115.700 -0.039 0.000 2.638 1724 S HA 0.493 4.962 4.470 -0.001 0.000 0.298 1724 S C -1.076 173.524 174.600 -0.001 0.000 1.111 1724 S CA -0.226 57.959 58.200 -0.026 0.000 1.027 1724 S CB 1.076 64.256 63.200 -0.032 0.000 1.064 1724 S HN 0.576 nan 8.310 nan 0.000 0.525 1725 E N 1.207 121.419 120.200 0.021 0.000 3.544 1725 E HA 0.139 4.489 4.350 -0.001 0.000 0.264 1725 E C 0.655 177.276 176.600 0.036 0.000 1.225 1725 E CA -0.104 56.321 56.400 0.041 0.000 1.045 1725 E CB 0.555 30.306 29.700 0.084 0.000 1.338 1725 E HN 0.826 nan 8.360 nan 0.000 0.395 1726 T N -2.429 112.136 114.554 0.019 0.000 2.720 1726 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 1726 T C 1.316 176.025 174.700 0.015 0.000 1.037 1726 T CA 0.567 62.676 62.100 0.014 0.000 1.144 1726 T CB -0.117 68.755 68.868 0.007 0.000 0.864 1726 T HN 0.204 nan 8.240 nan 0.000 0.444 1727 V N 2.584 122.507 119.914 0.015 0.000 2.400 1727 V HA 0.282 4.401 4.120 -0.001 0.000 0.263 1727 V C -0.008 176.098 176.094 0.021 0.000 1.026 1727 V CA 0.047 62.355 62.300 0.015 0.000 1.077 1727 V CB -0.408 31.423 31.823 0.013 0.000 1.054 1727 V HN 0.611 nan 8.190 nan 0.000 0.477 1728 E N 6.564 126.773 120.200 0.014 0.000 3.666 1728 E HA 0.480 4.830 4.350 -0.001 0.000 0.230 1728 E C -1.464 175.132 176.600 -0.007 0.000 1.235 1728 E CA -1.188 55.219 56.400 0.010 0.000 1.096 1728 E CB 0.251 29.959 29.700 0.015 0.000 1.287 1728 E HN 0.804 nan 8.360 nan 0.000 0.406 1729 P HA 0.000 nan 4.420 nan 0.000 0.216 1729 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 1729 P CB 0.000 31.693 31.700 -0.012 0.000 0.726