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 2opg_1_A DATA FIRST_RESID 1623 DATA SEQUENCE SMGCETTIEI SKGRTGLGLS IVGGSDTLLG AIIIHEVYEE GAACKDGRLW DATA SEQUENCE AGDQILEVNG IDLRKATHDE AINVLRQTPQ RVRLTLYRDE APYKSTRL 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 1623 S HA 0.000 nan 4.470 nan 0.000 0.327 1623 S C 0.000 174.624 174.600 0.040 0.000 1.055 1623 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1623 S CB 0.000 63.215 63.200 0.024 0.000 0.593 1624 M N 2.674 122.293 119.600 0.031 0.000 2.294 1624 M HA 0.547 5.027 4.480 0.001 0.000 0.335 1624 M C 0.615 176.925 176.300 0.017 0.000 1.079 1624 M CA -0.239 55.086 55.300 0.043 0.000 0.982 1624 M CB 0.748 33.365 32.600 0.029 0.000 1.651 1624 M HN 0.423 nan 8.290 nan 0.000 0.437 1625 G N 1.780 110.610 108.800 0.050 0.000 2.557 1625 G HA2 0.527 4.487 3.960 0.001 0.000 0.292 1625 G HA3 0.527 4.487 3.960 0.001 0.000 0.292 1625 G C -0.980 173.771 174.900 -0.249 0.000 1.237 1625 G CA -0.321 44.667 45.100 -0.186 0.000 0.978 1625 G HN 0.775 nan 8.290 nan 0.000 0.498 1626 C N -0.686 118.301 119.300 -0.521 0.000 2.561 1626 C HA 0.676 5.137 4.460 0.001 0.000 0.319 1626 C C 0.121 174.922 174.990 -0.314 0.000 1.198 1626 C CA -0.676 58.157 59.018 -0.308 0.000 1.665 1626 C CB 1.324 28.898 27.740 -0.277 0.000 2.258 1626 C HN 0.836 nan 8.230 nan 0.000 0.493 1627 E N 0.830 120.990 120.200 -0.067 0.000 2.207 1627 E HA 0.646 4.997 4.350 0.001 0.000 0.270 1627 E C -0.860 175.709 176.600 -0.051 0.000 0.927 1627 E CA -0.003 56.403 56.400 0.010 0.000 0.799 1627 E CB 1.762 31.530 29.700 0.113 0.000 1.172 1627 E HN 0.739 nan 8.360 nan 0.000 0.404 1628 T N 1.367 115.887 114.554 -0.056 0.000 2.864 1628 T HA 0.439 4.789 4.350 0.001 0.000 0.299 1628 T C -1.411 173.263 174.700 -0.043 0.000 1.166 1628 T CA -0.412 61.650 62.100 -0.064 0.000 1.007 1628 T CB 1.884 70.689 68.868 -0.104 0.000 1.219 1628 T HN 0.385 nan 8.240 nan 0.000 0.506 1629 T N 2.954 117.485 114.554 -0.039 0.000 2.812 1629 T HA 0.721 5.071 4.350 0.001 0.000 0.282 1629 T C -0.797 173.882 174.700 -0.034 0.000 0.990 1629 T CA -0.325 61.757 62.100 -0.030 0.000 0.960 1629 T CB 0.500 69.356 68.868 -0.019 0.000 0.948 1629 T HN 0.466 nan 8.240 nan 0.000 0.438 1630 I N 1.887 122.438 120.570 -0.033 0.000 2.828 1630 I HA 0.651 4.821 4.170 0.001 0.000 0.302 1630 I C 0.156 176.261 176.117 -0.020 0.000 1.101 1630 I CA -0.898 60.384 61.300 -0.030 0.000 1.031 1630 I CB 1.980 39.958 38.000 -0.038 0.000 1.231 1630 I HN 0.677 nan 8.210 nan 0.000 0.427 1631 E N 5.846 126.037 120.200 -0.015 0.000 2.145 1631 E HA 0.646 4.997 4.350 0.001 0.000 0.270 1631 E C -1.153 175.443 176.600 -0.006 0.000 0.906 1631 E CA -0.575 55.820 56.400 -0.010 0.000 0.761 1631 E CB 1.617 31.312 29.700 -0.008 0.000 1.116 1631 E HN 0.382 nan 8.360 nan 0.000 0.408 1632 I N 2.031 122.599 120.570 -0.003 0.000 2.378 1632 I HA 0.323 4.494 4.170 0.001 0.000 0.291 1632 I C 0.111 176.230 176.117 0.004 0.000 0.992 1632 I CA -1.062 60.239 61.300 0.002 0.000 1.154 1632 I CB 1.408 39.411 38.000 0.005 0.000 1.315 1632 I HN 0.448 nan 8.210 nan 0.000 0.448 1633 S N 6.372 122.075 115.700 0.006 0.000 2.465 1633 S HA 0.277 4.748 4.470 0.001 0.000 0.279 1633 S C 0.238 174.845 174.600 0.010 0.000 1.201 1633 S CA -0.682 57.522 58.200 0.007 0.000 1.053 1633 S CB 0.582 63.786 63.200 0.006 0.000 0.953 1633 S HN 0.365 nan 8.310 nan 0.000 0.488 1634 K N 1.765 122.171 120.400 0.011 0.000 2.414 1634 K HA 0.270 4.590 4.320 0.001 0.000 0.272 1634 K C 0.927 177.536 176.600 0.014 0.000 0.993 1634 K CA -0.103 56.193 56.287 0.014 0.000 0.964 1634 K CB 0.361 32.869 32.500 0.012 0.000 0.925 1634 K HN 0.699 nan 8.250 nan 0.000 0.487 1635 G N 0.912 109.723 108.800 0.018 0.000 2.671 1635 G HA2 0.132 4.093 3.960 0.001 0.000 0.275 1635 G HA3 0.132 4.093 3.960 0.001 0.000 0.275 1635 G C 0.410 175.317 174.900 0.012 0.000 1.368 1635 G CA -0.504 44.604 45.100 0.015 0.000 1.044 1635 G HN 0.612 nan 8.290 nan 0.000 0.543 1636 R N -1.057 119.448 120.500 0.009 0.000 2.117 1636 R HA -0.115 4.225 4.340 0.001 0.000 0.243 1636 R C 2.452 178.754 176.300 0.003 0.000 1.143 1636 R CA 1.972 58.075 56.100 0.005 0.000 0.968 1636 R CB -0.423 29.878 30.300 0.002 0.000 0.863 1636 R HN 0.577 nan 8.270 nan 0.000 0.444 1637 T N -2.583 111.974 114.554 0.006 0.000 3.188 1637 T HA 0.355 4.706 4.350 0.001 0.000 0.250 1637 T C 0.984 175.696 174.700 0.019 0.000 1.077 1637 T CA 0.107 62.209 62.100 0.003 0.000 0.967 1637 T CB 0.573 69.437 68.868 -0.006 0.000 1.006 1637 T HN 0.482 nan 8.240 nan 0.000 0.552 1638 G N 1.859 110.672 108.800 0.021 0.000 2.496 1638 G HA2 -0.246 3.714 3.960 0.001 0.000 0.243 1638 G HA3 -0.246 3.714 3.960 0.001 0.000 0.243 1638 G C 0.446 175.367 174.900 0.036 0.000 1.176 1638 G CA -0.145 44.971 45.100 0.026 0.000 0.940 1638 G HN 0.391 nan 8.290 nan 0.000 0.573 1639 L N 1.929 123.178 121.223 0.044 0.000 2.217 1639 L HA 0.311 4.652 4.340 0.001 0.000 0.211 1639 L C 2.337 179.253 176.870 0.076 0.000 1.107 1639 L CA 1.378 56.247 54.840 0.048 0.000 0.783 1639 L CB -0.685 41.398 42.059 0.040 0.000 0.919 1639 L HN 2.240 nan 8.230 nan 0.000 0.442 1640 G N 0.859 109.731 108.800 0.119 0.000 2.212 1640 G HA2 -0.241 3.719 3.960 0.001 0.000 0.255 1640 G HA3 -0.241 3.719 3.960 0.001 0.000 0.255 1640 G C -0.296 174.757 174.900 0.255 0.000 1.062 1640 G CA -0.102 45.121 45.100 0.205 0.000 0.815 1640 G HN 0.216 nan 8.290 nan 0.000 0.497 1641 L N -0.037 121.327 121.223 0.236 0.000 2.393 1641 L HA 0.802 5.142 4.340 0.001 0.000 0.260 1641 L C 0.386 177.363 176.870 0.178 0.000 1.002 1641 L CA -0.671 54.222 54.840 0.088 0.000 0.818 1641 L CB 2.450 44.530 42.059 0.035 0.000 1.369 1641 L HN 0.417 nan 8.230 nan 0.000 0.412 1642 S N 1.429 117.165 115.700 0.059 0.000 2.568 1642 S HA 0.778 5.249 4.470 0.001 0.000 0.302 1642 S C -0.840 173.824 174.600 0.106 0.000 1.082 1642 S CA -0.814 57.481 58.200 0.160 0.000 1.009 1642 S CB 2.142 65.499 63.200 0.263 0.000 1.069 1642 S HN 0.341 nan 8.310 nan 0.000 0.500 1643 I N 2.560 123.206 120.570 0.126 0.000 2.474 1643 I HA 0.597 4.767 4.170 0.001 0.000 0.294 1643 I C 0.037 176.281 176.117 0.212 0.000 1.005 1643 I CA -0.836 60.529 61.300 0.107 0.000 1.113 1643 I CB 1.535 39.548 38.000 0.022 0.000 1.289 1643 I HN 0.814 nan 8.210 nan 0.000 0.436 1644 V N 1.510 121.537 119.914 0.189 0.000 3.126 1644 V HA 1.095 5.216 4.120 0.001 0.000 0.314 1644 V C 0.154 176.390 176.094 0.237 0.000 1.138 1644 V CA -0.107 62.326 62.300 0.221 0.000 1.034 1644 V CB 1.238 33.141 31.823 0.134 0.000 1.075 1644 V HN 1.181 nan 8.190 nan 0.000 0.442 1645 G N -0.282 108.663 108.800 0.242 0.000 2.548 1645 G HA2 0.529 4.490 3.960 0.001 0.000 0.208 1645 G HA3 0.529 4.490 3.960 0.001 0.000 0.208 1645 G C 0.377 175.414 174.900 0.228 0.000 1.308 1645 G CA -0.056 45.154 45.100 0.183 0.000 0.924 1645 G HN 3.170 nan 8.290 nan 0.000 0.540 1646 G N -2.786 106.091 108.800 0.127 0.000 2.335 1646 G HA2 0.538 4.499 3.960 0.001 0.000 0.592 1646 G HA3 0.538 4.499 3.960 0.001 0.000 0.592 1646 G C 0.870 175.809 174.900 0.065 0.000 1.442 1646 G CA 0.867 46.026 45.100 0.097 0.000 0.976 1646 G HN 2.332 nan 8.290 nan 0.000 0.652 1647 S N -0.690 115.037 115.700 0.045 0.000 2.469 1647 S HA -0.077 4.394 4.470 0.001 0.000 0.238 1647 S C 1.405 176.024 174.600 0.032 0.000 0.998 1647 S CA 1.910 60.128 58.200 0.031 0.000 0.957 1647 S CB -0.105 63.107 63.200 0.020 0.000 0.764 1647 S HN 1.014 nan 8.310 nan 0.000 0.514 1648 D N 1.776 122.200 120.400 0.041 0.000 2.319 1648 D HA 0.065 4.706 4.640 0.001 0.000 0.230 1648 D C 0.773 177.091 176.300 0.031 0.000 1.094 1648 D CA 0.397 54.417 54.000 0.034 0.000 0.856 1648 D CB -0.357 40.466 40.800 0.038 0.000 0.915 1648 D HN 0.568 nan 8.370 nan 0.000 0.517 1649 T N -3.717 110.859 114.554 0.037 0.000 2.887 1649 T HA 0.323 4.674 4.350 0.001 0.000 0.292 1649 T C 0.765 175.484 174.700 0.032 0.000 1.087 1649 T CA -0.890 61.230 62.100 0.032 0.000 1.009 1649 T CB 1.582 70.477 68.868 0.044 0.000 1.203 1649 T HN -0.132 nan 8.240 nan 0.000 0.518 1650 L N 0.652 121.892 121.223 0.029 0.000 2.127 1650 L HA 0.134 4.475 4.340 0.001 0.000 0.211 1650 L C 2.217 179.112 176.870 0.042 0.000 1.089 1650 L CA 1.566 56.423 54.840 0.030 0.000 0.757 1650 L CB -1.056 41.018 42.059 0.025 0.000 0.899 1650 L HN 0.790 nan 8.230 nan 0.000 0.434 1651 L N -0.693 120.565 121.223 0.057 0.000 2.141 1651 L HA 0.006 4.347 4.340 0.001 0.000 0.209 1651 L C 1.743 178.648 176.870 0.059 0.000 1.094 1651 L CA 0.828 55.711 54.840 0.072 0.000 0.763 1651 L CB -0.869 41.249 42.059 0.098 0.000 0.908 1651 L HN 0.531 nan 8.230 nan 0.000 0.437 1652 G N 0.066 108.896 108.800 0.049 0.000 2.233 1652 G HA2 -0.185 3.775 3.960 0.001 0.000 0.270 1652 G HA3 -0.185 3.775 3.960 0.001 0.000 0.270 1652 G C 0.137 175.057 174.900 0.035 0.000 1.011 1652 G CA 0.420 45.542 45.100 0.037 0.000 0.762 1652 G HN 0.717 nan 8.290 nan 0.000 0.511 1653 A N -1.033 121.816 122.820 0.048 0.000 2.608 1653 A HA 0.674 4.994 4.320 0.001 0.000 0.292 1653 A C -0.562 177.053 177.584 0.052 0.000 1.066 1653 A CA -0.722 51.339 52.037 0.041 0.000 0.676 1653 A CB 0.976 20.003 19.000 0.045 0.000 1.277 1653 A HN 0.602 nan 8.150 nan 0.000 0.413 1654 I N 2.710 123.299 120.570 0.031 0.000 2.322 1654 I HA 0.281 4.451 4.170 0.001 0.000 0.292 1654 I C -0.444 175.686 176.117 0.021 0.000 1.060 1654 I CA -0.047 61.264 61.300 0.019 0.000 1.309 1654 I CB -0.034 37.954 38.000 -0.021 0.000 1.415 1654 I HN 0.307 nan 8.210 nan 0.000 0.492 1655 I N 7.014 127.602 120.570 0.029 0.000 2.530 1655 I HA 0.397 4.568 4.170 0.001 0.000 0.297 1655 I C 0.412 176.495 176.117 -0.058 0.000 1.011 1655 I CA -0.882 60.413 61.300 -0.009 0.000 1.107 1655 I CB 2.181 40.191 38.000 0.018 0.000 1.285 1655 I HN 0.286 nan 8.210 nan 0.000 0.436 1656 I N 4.722 125.219 120.570 -0.122 0.000 2.436 1656 I HA -0.024 4.146 4.170 0.001 0.000 0.289 1656 I C 1.416 177.334 176.117 -0.332 0.000 1.083 1656 I CA 0.039 61.247 61.300 -0.152 0.000 1.372 1656 I CB 0.292 38.217 38.000 -0.125 0.000 1.408 1656 I HN 0.632 nan 8.210 nan 0.000 0.516 1657 H N 5.954 124.845 119.070 -0.299 0.000 2.415 1657 H HA 0.188 4.744 4.556 0.001 0.000 0.297 1657 H C 0.259 175.451 175.328 -0.226 0.000 1.048 1657 H CA 1.023 56.876 56.048 -0.325 0.000 1.365 1657 H CB 0.528 30.278 29.762 -0.020 0.000 1.421 1657 H HN 0.671 nan 8.280 nan 0.000 0.533 1658 E N -0.360 119.613 120.200 -0.379 0.000 2.352 1658 E HA 0.388 4.739 4.350 0.001 0.000 0.280 1658 E C -1.789 174.516 176.600 -0.492 0.000 0.930 1658 E CA -0.841 55.258 56.400 -0.502 0.000 0.765 1658 E CB 2.117 31.462 29.700 -0.591 0.000 1.219 1658 E HN 0.018 nan 8.360 nan 0.000 0.434 1659 V N 4.315 123.999 119.914 -0.383 0.000 2.328 1659 V HA 0.301 4.421 4.120 0.001 0.000 0.278 1659 V C -0.858 175.093 176.094 -0.238 0.000 1.021 1659 V CA -0.635 61.513 62.300 -0.254 0.000 0.838 1659 V CB 0.237 32.004 31.823 -0.093 0.000 0.999 1659 V HN 0.563 nan 8.190 nan 0.000 0.447 1660 Y N 2.266 122.571 120.300 0.008 0.000 2.359 1660 Y HA 0.273 4.824 4.550 0.001 0.000 0.330 1660 Y C 1.099 177.003 175.900 0.008 0.000 1.143 1660 Y CA -0.455 57.651 58.100 0.010 0.000 1.318 1660 Y CB 0.472 38.942 38.460 0.017 0.000 1.234 1660 Y HN 0.519 nan 8.280 nan 0.000 0.522 1661 E N 3.220 123.521 120.200 0.170 0.000 2.414 1661 E HA -0.051 4.299 4.350 0.001 0.000 0.263 1661 E C 0.341 176.993 176.600 0.088 0.000 1.000 1661 E CA 0.333 56.789 56.400 0.093 0.000 0.914 1661 E CB 0.455 30.195 29.700 0.066 0.000 0.948 1661 E HN 0.637 nan 8.360 nan 0.000 0.444 1662 E N -0.688 119.549 120.200 0.061 0.000 4.028 1662 E HA -0.170 4.180 4.350 0.001 0.000 0.343 1662 E C 0.578 177.210 176.600 0.052 0.000 0.700 1662 E CA 1.319 57.747 56.400 0.047 0.000 1.288 1662 E CB -1.835 27.886 29.700 0.035 0.000 1.677 1662 E HN 0.640 nan 8.360 nan 0.000 0.424 1663 G N -0.198 108.649 108.800 0.078 0.000 2.580 1663 G HA2 0.511 4.472 3.960 0.001 0.000 0.278 1663 G HA3 0.511 4.472 3.960 0.001 0.000 0.278 1663 G C 1.202 176.138 174.900 0.059 0.000 1.212 1663 G CA 0.197 45.345 45.100 0.079 0.000 0.939 1663 G HN 0.194 nan 8.290 nan 0.000 0.513 1664 A N -0.055 122.796 122.820 0.052 0.000 1.902 1664 A HA 0.150 4.470 4.320 0.001 0.000 0.217 1664 A C 2.704 180.309 177.584 0.037 0.000 1.181 1664 A CA 2.508 54.568 52.037 0.038 0.000 0.623 1664 A CB -0.832 18.187 19.000 0.031 0.000 0.818 1664 A HN 1.256 nan 8.150 nan 0.000 0.443 1665 A N -1.201 121.645 122.820 0.043 0.000 1.930 1665 A HA -0.176 4.145 4.320 0.001 0.000 0.217 1665 A C 2.373 179.981 177.584 0.040 0.000 1.175 1665 A CA 1.609 53.667 52.037 0.035 0.000 0.627 1665 A CB -1.360 17.658 19.000 0.030 0.000 0.815 1665 A HN 0.803 nan 8.150 nan 0.000 0.443 1666 C N -0.567 118.761 119.300 0.045 0.000 2.432 1666 C HA -0.062 4.399 4.460 0.001 0.000 0.277 1666 C C 2.614 177.629 174.990 0.041 0.000 1.249 1666 C CA 1.735 60.779 59.018 0.044 0.000 1.725 1666 C CB -0.960 26.808 27.740 0.047 0.000 2.028 1666 C HN 0.522 nan 8.230 nan 0.000 0.477 1667 K N 0.991 121.413 120.400 0.037 0.000 2.097 1667 K HA -0.089 4.232 4.320 0.001 0.000 0.205 1667 K C 1.609 178.226 176.600 0.028 0.000 1.050 1667 K CA 1.897 58.202 56.287 0.030 0.000 0.938 1667 K CB -0.624 31.892 32.500 0.026 0.000 0.718 1667 K HN 0.740 nan 8.250 nan 0.000 0.442 1668 D N -1.364 119.052 120.400 0.028 0.000 2.144 1668 D HA -0.128 4.512 4.640 0.001 0.000 0.199 1668 D C 1.226 177.544 176.300 0.031 0.000 0.984 1668 D CA 1.992 56.006 54.000 0.023 0.000 0.834 1668 D CB 0.061 40.870 40.800 0.016 0.000 0.955 1668 D HN 0.274 nan 8.370 nan 0.000 0.465 1669 G N -0.437 108.392 108.800 0.049 0.000 2.253 1669 G HA2 -0.381 3.579 3.960 0.001 0.000 0.251 1669 G HA3 -0.381 3.579 3.960 0.001 0.000 0.251 1669 G C 1.393 176.361 174.900 0.112 0.000 0.998 1669 G CA 0.462 45.609 45.100 0.077 0.000 0.621 1669 G HN 0.389 nan 8.290 nan 0.000 0.524 1670 R N -0.306 120.225 120.500 0.052 0.000 2.140 1670 R HA 0.341 4.681 4.340 0.001 0.000 0.213 1670 R C 1.182 177.438 176.300 -0.072 0.000 1.059 1670 R CA 0.215 56.304 56.100 -0.019 0.000 1.000 1670 R CB -0.008 30.255 30.300 -0.062 0.000 0.910 1670 R HN 0.389 nan 8.270 nan 0.000 0.455 1671 L N 1.435 122.664 121.223 0.010 0.000 2.380 1671 L HA 0.076 4.417 4.340 0.001 0.000 0.273 1671 L C -0.625 176.379 176.870 0.223 0.000 1.138 1671 L CA -0.062 54.788 54.840 0.016 0.000 0.832 1671 L CB 0.365 42.431 42.059 0.012 0.000 1.124 1671 L HN 0.002 nan 8.230 nan 0.000 0.454 1672 W N 1.234 122.488 121.300 -0.076 0.000 2.844 1672 W HA 0.588 5.248 4.660 0.000 0.000 0.340 1672 W C -0.010 176.433 176.519 -0.128 0.000 1.093 1672 W CA -1.671 55.622 57.345 -0.086 0.000 1.212 1672 W CB 1.500 30.922 29.460 -0.064 0.000 1.422 1672 W HN 0.475 nan 8.180 nan 0.000 0.515 1673 A N 1.342 124.198 122.820 0.060 0.000 2.561 1673 A HA 0.438 4.758 4.320 0.001 0.000 0.234 1673 A C 1.284 178.812 177.584 -0.094 0.000 1.055 1673 A CA 1.720 53.667 52.037 -0.151 0.000 0.756 1673 A CB -0.447 18.446 19.000 -0.177 0.000 0.986 1673 A HN 1.759 nan 8.150 nan 0.000 0.505 1674 G N 1.723 110.308 108.800 -0.358 0.000 2.234 1674 G HA2 -0.191 3.770 3.960 0.001 0.000 0.235 1674 G HA3 -0.191 3.770 3.960 0.001 0.000 0.235 1674 G C -0.026 174.866 174.900 -0.013 0.000 0.997 1674 G CA 0.310 45.333 45.100 -0.127 0.000 0.623 1674 G HN 0.859 nan 8.290 nan 0.000 0.514 1675 D N 0.962 121.350 120.400 -0.020 0.000 2.399 1675 D HA 0.411 5.052 4.640 0.001 0.000 0.241 1675 D C 0.579 176.877 176.300 -0.003 0.000 1.133 1675 D CA 0.335 54.327 54.000 -0.013 0.000 0.890 1675 D CB 0.870 41.645 40.800 -0.043 0.000 1.201 1675 D HN 0.527 nan 8.370 nan 0.000 0.432 1676 Q N 1.626 121.454 119.800 0.046 0.000 2.257 1676 Q HA 0.359 4.699 4.340 0.001 0.000 0.255 1676 Q C -0.603 175.421 176.000 0.040 0.000 0.920 1676 Q CA -0.654 55.184 55.803 0.059 0.000 0.927 1676 Q CB 0.818 29.626 28.738 0.116 0.000 1.229 1676 Q HN 0.439 nan 8.270 nan 0.000 0.433 1677 I N 6.368 126.947 120.570 0.014 0.000 2.347 1677 I HA -0.027 4.144 4.170 0.001 0.000 0.294 1677 I C 0.858 176.979 176.117 0.006 0.000 1.090 1677 I CA -0.042 61.260 61.300 0.003 0.000 1.314 1677 I CB 0.549 38.542 38.000 -0.013 0.000 1.423 1677 I HN 0.729 nan 8.210 nan 0.000 0.503 1678 L N 5.396 126.626 121.223 0.013 0.000 2.095 1678 L HA 0.120 4.461 4.340 0.001 0.000 0.204 1678 L C 0.542 177.408 176.870 -0.006 0.000 1.080 1678 L CA 1.076 55.918 54.840 0.003 0.000 0.759 1678 L CB -0.200 41.864 42.059 0.009 0.000 0.914 1678 L HN 0.611 nan 8.230 nan 0.000 0.439 1679 E N -1.198 118.999 120.200 -0.005 0.000 2.412 1679 E HA 0.517 4.867 4.350 0.001 0.000 0.279 1679 E C -1.537 175.057 176.600 -0.010 0.000 0.984 1679 E CA -0.569 55.826 56.400 -0.009 0.000 0.788 1679 E CB 3.177 32.872 29.700 -0.008 0.000 1.277 1679 E HN -0.288 nan 8.360 nan 0.000 0.455 1680 V N 2.551 122.458 119.914 -0.011 0.000 2.524 1680 V HA 0.223 4.344 4.120 0.001 0.000 0.297 1680 V C -0.408 175.680 176.094 -0.010 0.000 1.035 1680 V CA -1.045 61.248 62.300 -0.011 0.000 0.867 1680 V CB 1.338 33.153 31.823 -0.014 0.000 1.004 1680 V HN 0.748 nan 8.190 nan 0.000 0.426 1681 N N 3.944 122.639 118.700 -0.008 0.000 2.699 1681 N HA -0.216 4.524 4.740 0.001 0.000 0.256 1681 N C 1.231 176.736 175.510 -0.007 0.000 0.993 1681 N CA 1.710 54.756 53.050 -0.007 0.000 0.759 1681 N CB -0.905 37.578 38.487 -0.006 0.000 0.906 1681 N HN 1.600 nan 8.380 nan 0.000 0.541 1682 G N -1.496 107.300 108.800 -0.007 0.000 2.148 1682 G HA2 -0.315 3.646 3.960 0.001 0.000 0.254 1682 G HA3 -0.315 3.646 3.960 0.001 0.000 0.254 1682 G C 0.090 174.985 174.900 -0.008 0.000 0.981 1682 G CA 0.439 45.535 45.100 -0.007 0.000 0.670 1682 G HN 0.543 nan 8.290 nan 0.000 0.528 1683 I N 0.989 121.553 120.570 -0.009 0.000 2.362 1683 I HA 0.298 4.469 4.170 0.001 0.000 0.289 1683 I C -0.248 175.862 176.117 -0.011 0.000 0.994 1683 I CA -0.952 60.342 61.300 -0.010 0.000 1.158 1683 I CB 1.551 39.545 38.000 -0.010 0.000 1.315 1683 I HN -0.002 nan 8.210 nan 0.000 0.451 1684 D N 6.608 127.001 120.400 -0.011 0.000 2.383 1684 D HA 0.179 4.820 4.640 0.001 0.000 0.252 1684 D C 0.259 176.551 176.300 -0.014 0.000 1.166 1684 D CA 0.393 54.385 54.000 -0.013 0.000 0.879 1684 D CB 1.097 41.890 40.800 -0.013 0.000 1.164 1684 D HN 0.439 nan 8.370 nan 0.000 0.462 1685 L N 3.783 124.997 121.223 -0.015 0.000 2.959 1685 L HA 0.250 4.591 4.340 0.001 0.000 0.259 1685 L C 2.038 178.899 176.870 -0.015 0.000 1.185 1685 L CA -0.268 54.562 54.840 -0.017 0.000 0.998 1685 L CB 0.213 42.259 42.059 -0.022 0.000 1.337 1685 L HN 0.288 nan 8.230 nan 0.000 0.555 1686 R N 0.855 121.345 120.500 -0.017 0.000 2.105 1686 R HA -0.122 4.219 4.340 0.001 0.000 0.239 1686 R C 1.144 177.434 176.300 -0.015 0.000 1.135 1686 R CA 1.257 57.344 56.100 -0.021 0.000 0.967 1686 R CB 0.027 30.308 30.300 -0.031 0.000 0.861 1686 R HN 0.231 nan 8.270 nan 0.000 0.442 1687 K N -0.336 120.057 120.400 -0.012 0.000 2.478 1687 K HA 0.278 4.598 4.320 0.001 0.000 0.205 1687 K C -0.507 176.093 176.600 -0.001 0.000 1.033 1687 K CA -0.316 55.968 56.287 -0.006 0.000 1.091 1687 K CB 1.621 34.116 32.500 -0.007 0.000 0.844 1687 K HN 0.060 nan 8.250 nan 0.000 0.507 1688 A N 1.811 124.629 122.820 -0.003 0.000 2.407 1688 A HA 0.172 4.493 4.320 0.001 0.000 0.248 1688 A C 0.733 178.323 177.584 0.010 0.000 1.082 1688 A CA -0.172 51.864 52.037 -0.003 0.000 0.785 1688 A CB 0.082 19.073 19.000 -0.016 0.000 1.020 1688 A HN 0.324 nan 8.150 nan 0.000 0.489 1689 T N -0.711 113.854 114.554 0.018 0.000 2.766 1689 T HA 0.178 4.529 4.350 0.001 0.000 0.295 1689 T C 1.048 175.780 174.700 0.054 0.000 1.024 1689 T CA 0.783 62.910 62.100 0.045 0.000 1.018 1689 T CB 0.295 69.192 68.868 0.048 0.000 1.002 1689 T HN 0.740 nan 8.240 nan 0.000 0.532 1690 H N 0.371 119.447 119.070 0.010 0.000 2.319 1690 H HA -0.093 4.464 4.556 0.001 0.000 0.299 1690 H C 1.617 176.952 175.328 0.011 0.000 1.092 1690 H CA 2.507 58.562 56.048 0.012 0.000 1.302 1690 H CB -0.303 29.466 29.762 0.012 0.000 1.373 1690 H HN 0.747 nan 8.280 nan 0.000 0.497 1691 D N -0.179 120.305 120.400 0.139 0.000 2.178 1691 D HA -0.105 4.536 4.640 0.001 0.000 0.202 1691 D C 2.032 178.338 176.300 0.010 0.000 0.974 1691 D CA 1.115 55.161 54.000 0.077 0.000 0.841 1691 D CB -0.107 40.743 40.800 0.083 0.000 0.953 1691 D HN 0.574 nan 8.370 nan 0.000 0.478 1692 E N 0.205 120.407 120.200 0.004 0.000 2.077 1692 E HA -0.132 4.219 4.350 0.001 0.000 0.193 1692 E C 2.056 178.634 176.600 -0.037 0.000 0.989 1692 E CA 1.053 57.446 56.400 -0.011 0.000 0.800 1692 E CB -0.044 29.653 29.700 -0.004 0.000 0.746 1692 E HN 0.215 nan 8.360 nan 0.000 0.452 1693 A N 1.155 123.932 122.820 -0.072 0.000 1.930 1693 A HA -0.155 4.166 4.320 0.001 0.000 0.217 1693 A C 2.082 179.602 177.584 -0.106 0.000 1.175 1693 A CA 0.952 52.931 52.037 -0.097 0.000 0.627 1693 A CB -0.326 18.586 19.000 -0.147 0.000 0.815 1693 A HN 0.111 nan 8.150 nan 0.000 0.443 1694 I N 0.618 121.106 120.570 -0.136 0.000 2.315 1694 I HA -0.194 3.976 4.170 0.001 0.000 0.248 1694 I C 1.953 178.047 176.117 -0.038 0.000 1.117 1694 I CA 1.442 62.688 61.300 -0.091 0.000 1.404 1694 I CB -1.933 36.029 38.000 -0.063 0.000 1.071 1694 I HN 0.313 nan 8.210 nan 0.000 0.419 1695 N N 0.611 119.295 118.700 -0.026 0.000 2.084 1695 N HA -0.138 4.603 4.740 0.001 0.000 0.190 1695 N C 2.014 177.515 175.510 -0.015 0.000 1.030 1695 N CA 1.223 54.266 53.050 -0.012 0.000 0.849 1695 N CB -0.333 38.151 38.487 -0.005 0.000 1.012 1695 N HN 0.078 nan 8.380 nan 0.000 0.423 1696 V N 0.894 120.795 119.914 -0.022 0.000 2.287 1696 V HA -0.225 3.895 4.120 0.001 0.000 0.248 1696 V C 2.116 178.199 176.094 -0.018 0.000 1.053 1696 V CA 1.511 63.799 62.300 -0.019 0.000 1.027 1696 V CB -0.596 31.213 31.823 -0.023 0.000 0.646 1696 V HN 0.299 nan 8.190 nan 0.000 0.447 1697 L N -0.947 120.261 121.223 -0.026 0.000 2.093 1697 L HA -0.125 4.216 4.340 0.001 0.000 0.208 1697 L C 2.704 179.568 176.870 -0.009 0.000 1.085 1697 L CA 1.415 56.244 54.840 -0.019 0.000 0.755 1697 L CB -0.542 41.500 42.059 -0.028 0.000 0.904 1697 L HN 0.179 nan 8.230 nan 0.000 0.435 1698 R N -0.011 120.484 120.500 -0.008 0.000 2.096 1698 R HA -0.168 4.172 4.340 0.001 0.000 0.235 1698 R C 1.700 177.999 176.300 -0.000 0.000 1.127 1698 R CA 1.275 57.374 56.100 -0.001 0.000 0.968 1698 R CB -0.054 30.247 30.300 0.001 0.000 0.861 1698 R HN 0.459 nan 8.270 nan 0.000 0.440 1699 Q N 0.032 119.830 119.800 -0.003 0.000 2.282 1699 Q HA 0.021 4.362 4.340 0.001 0.000 0.205 1699 Q C -0.159 175.840 176.000 -0.002 0.000 0.915 1699 Q CA 0.164 55.965 55.803 -0.002 0.000 0.949 1699 Q CB 0.869 29.605 28.738 -0.003 0.000 1.035 1699 Q HN 0.281 nan 8.270 nan 0.000 0.484 1700 T N -1.027 113.526 114.554 -0.002 0.000 2.882 1700 T HA 0.399 4.749 4.350 0.001 0.000 0.287 1700 T C -2.014 172.686 174.700 -0.000 0.000 1.014 1700 T CA -1.661 60.438 62.100 -0.002 0.000 1.049 1700 T CB 1.192 70.059 68.868 -0.003 0.000 1.001 1700 T HN -0.095 nan 8.240 nan 0.000 0.525 1701 P HA 0.206 nan 4.420 nan 0.000 0.307 1701 P C 0.653 177.954 177.300 0.001 0.000 1.306 1701 P CA -0.365 62.735 63.100 0.000 0.000 0.742 1701 P CB 0.661 32.361 31.700 -0.000 0.000 1.349 1702 Q N -0.109 119.692 119.800 0.002 0.000 2.124 1702 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 1702 Q C 0.418 176.420 176.000 0.003 0.000 0.977 1702 Q CA 1.697 57.501 55.803 0.003 0.000 0.850 1702 Q CB -0.252 28.488 28.738 0.003 0.000 0.901 1702 Q HN 0.288 nan 8.270 nan 0.000 0.429 1703 R N -0.077 120.423 120.500 0.001 0.000 2.229 1703 R HA 0.480 4.821 4.340 0.001 0.000 0.332 1703 R C -1.417 174.883 176.300 -0.001 0.000 0.989 1703 R CA -0.460 55.640 56.100 0.000 0.000 0.842 1703 R CB 1.935 32.235 30.300 -0.000 0.000 1.119 1703 R HN -0.057 nan 8.270 nan 0.000 0.456 1704 V N 3.662 123.575 119.914 -0.001 0.000 2.347 1704 V HA 0.265 4.386 4.120 0.001 0.000 0.280 1704 V C 0.147 176.238 176.094 -0.005 0.000 1.021 1704 V CA -0.832 61.467 62.300 -0.003 0.000 0.847 1704 V CB 1.412 33.234 31.823 -0.001 0.000 0.990 1704 V HN 0.552 nan 8.190 nan 0.000 0.444 1705 R N 5.770 126.266 120.500 -0.007 0.000 2.205 1705 R HA 0.581 4.921 4.340 0.001 0.000 0.342 1705 R C -0.432 175.862 176.300 -0.010 0.000 1.058 1705 R CA -0.419 55.675 56.100 -0.009 0.000 0.904 1705 R CB 0.403 30.698 30.300 -0.008 0.000 1.089 1705 R HN 0.654 nan 8.270 nan 0.000 0.471 1706 L N 1.694 122.909 121.223 -0.013 0.000 2.295 1706 L HA 0.511 4.852 4.340 0.001 0.000 0.285 1706 L C 0.380 177.240 176.870 -0.016 0.000 1.035 1706 L CA -0.486 54.345 54.840 -0.014 0.000 0.806 1706 L CB 2.202 44.251 42.059 -0.017 0.000 1.214 1706 L HN 0.534 nan 8.230 nan 0.000 0.426 1707 T N 4.605 119.153 114.554 -0.010 0.000 2.758 1707 T HA 0.660 5.010 4.350 0.001 0.000 0.285 1707 T C -0.256 174.447 174.700 0.005 0.000 0.981 1707 T CA -0.358 61.739 62.100 -0.005 0.000 0.965 1707 T CB 0.877 69.745 68.868 0.000 0.000 0.927 1707 T HN 0.248 nan 8.240 nan 0.000 0.448 1708 L N 2.767 123.993 121.223 0.004 0.000 2.341 1708 L HA 0.611 4.951 4.340 0.001 0.000 0.267 1708 L C -1.171 175.740 176.870 0.068 0.000 1.009 1708 L CA -1.276 53.573 54.840 0.015 0.000 0.819 1708 L CB 1.792 43.827 42.059 -0.040 0.000 1.323 1708 L HN 0.581 nan 8.230 nan 0.000 0.425 1709 Y N 1.954 122.224 120.300 -0.050 0.000 2.328 1709 Y HA 0.476 5.026 4.550 0.000 0.000 0.336 1709 Y C -0.392 175.480 175.900 -0.047 0.000 0.960 1709 Y CA -0.731 57.342 58.100 -0.045 0.000 1.134 1709 Y CB 1.377 39.822 38.460 -0.026 0.000 1.166 1709 Y HN 0.484 nan 8.280 nan 0.000 0.464 1710 R N 5.201 125.360 120.500 -0.568 0.000 2.215 1710 R HA 0.231 4.571 4.340 0.001 0.000 0.337 1710 R C -1.089 174.873 176.300 -0.564 0.000 1.010 1710 R CA -0.486 55.360 56.100 -0.424 0.000 0.871 1710 R CB 0.319 30.394 30.300 -0.376 0.000 1.134 1710 R HN 0.858 nan 8.270 nan 0.000 0.477 1711 D N 1.823 122.095 120.400 -0.215 0.000 2.362 1711 D HA -0.076 4.565 4.640 0.001 0.000 0.242 1711 D C 1.169 177.461 176.300 -0.014 0.000 1.132 1711 D CA -0.031 53.947 54.000 -0.037 0.000 0.907 1711 D CB 1.155 42.047 40.800 0.153 0.000 1.195 1711 D HN 0.654 nan 8.370 nan 0.000 0.429 1712 E N 1.943 122.152 120.200 0.014 0.000 2.268 1712 E HA -0.074 4.277 4.350 0.001 0.000 0.195 1712 E C 0.342 176.986 176.600 0.073 0.000 0.995 1712 E CA 0.258 56.681 56.400 0.038 0.000 0.836 1712 E CB -0.027 29.694 29.700 0.035 0.000 0.763 1712 E HN 0.352 nan 8.360 nan 0.000 0.491 1713 A N 3.008 125.877 122.820 0.082 0.000 2.531 1713 A HA 0.192 4.513 4.320 0.001 0.000 0.236 1713 A C -1.789 175.862 177.584 0.112 0.000 1.062 1713 A CA -1.070 51.020 52.037 0.088 0.000 0.760 1713 A CB -0.205 18.850 19.000 0.092 0.000 0.995 1713 A HN 0.252 nan 8.150 nan 0.000 0.501 1714 P HA 0.169 nan 4.420 nan 0.000 0.274 1714 P C -1.243 176.134 177.300 0.128 0.000 1.237 1714 P CA 0.178 63.334 63.100 0.094 0.000 0.793 1714 P CB 0.391 32.110 31.700 0.033 0.000 0.977 1715 Y N 1.364 121.678 120.300 0.023 0.000 2.376 1715 Y HA 0.290 4.841 4.550 0.001 0.000 0.326 1715 Y C -0.217 175.674 175.900 -0.016 0.000 0.970 1715 Y CA -0.701 57.411 58.100 0.019 0.000 1.248 1715 Y CB 1.172 39.652 38.460 0.033 0.000 1.117 1715 Y HN 0.093 nan 8.280 nan 0.000 0.476 1716 K N 3.965 124.182 120.400 -0.304 0.000 2.159 1716 K HA 0.496 4.817 4.320 0.001 0.000 0.266 1716 K C -0.947 175.511 176.600 -0.238 0.000 0.975 1716 K CA -0.610 55.560 56.287 -0.194 0.000 0.865 1716 K CB 1.955 34.359 32.500 -0.160 0.000 1.087 1716 K HN 0.557 nan 8.250 nan 0.000 0.446 1717 S N 1.361 117.006 115.700 -0.092 0.000 2.614 1717 S HA 0.468 4.939 4.470 0.001 0.000 0.275 1717 S C -1.399 173.196 174.600 -0.009 0.000 1.161 1717 S CA -0.461 57.725 58.200 -0.024 0.000 0.969 1717 S CB 1.084 64.304 63.200 0.034 0.000 1.059 1717 S HN 0.475 nan 8.310 nan 0.000 0.482 1718 T N 4.040 118.595 114.554 0.002 0.000 2.921 1718 T HA 0.439 4.790 4.350 0.001 0.000 0.297 1718 T C -0.616 174.094 174.700 0.016 0.000 1.013 1718 T CA -0.650 61.450 62.100 0.000 0.000 0.990 1718 T CB 1.421 70.281 68.868 -0.014 0.000 1.023 1718 T HN 0.653 nan 8.240 nan 0.000 0.447 1719 R N 3.000 123.511 120.500 0.018 0.000 2.254 1719 R HA 0.639 4.980 4.340 0.001 0.000 0.318 1719 R C -0.735 175.572 176.300 0.012 0.000 1.031 1719 R CA -0.498 55.615 56.100 0.022 0.000 0.905 1719 R CB 0.114 30.430 30.300 0.027 0.000 1.050 1719 R HN 0.550 nan 8.270 nan 0.000 0.456 1720 L N 0.000 121.229 121.223 0.010 0.000 2.949 1720 L HA 0.000 4.341 4.340 0.001 0.000 0.249 1720 L CA 0.000 54.843 54.840 0.006 0.000 0.813 1720 L CB 0.000 42.060 42.059 0.001 0.000 0.961 1720 L HN 0.000 nan 8.230 nan 0.000 0.502