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_B 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 0.000 174.664 174.600 0.107 0.000 1.055 1623 S CA 0.000 58.252 58.200 0.087 0.000 1.107 1623 S CB 0.000 63.269 63.200 0.115 0.000 0.593 1624 M N 1.107 120.796 119.600 0.147 0.000 2.618 1624 M HA 0.840 5.320 4.480 -0.001 0.000 0.281 1624 M C 0.437 176.863 176.300 0.209 0.000 1.267 1624 M CA -0.354 55.050 55.300 0.172 0.000 0.845 1624 M CB 1.479 34.139 32.600 0.099 0.000 1.732 1624 M HN 1.017 nan 8.290 nan 0.000 0.461 1625 G N 0.416 109.342 108.800 0.209 0.000 2.565 1625 G HA2 0.596 4.555 3.960 -0.001 0.000 0.142 1625 G HA3 0.596 4.555 3.960 -0.001 0.000 0.142 1625 G C -1.651 173.261 174.900 0.020 0.000 1.181 1625 G CA 0.142 45.252 45.100 0.016 0.000 1.066 1625 G HN 1.255 nan 8.290 nan 0.000 0.530 1626 C N -1.432 117.787 119.300 -0.134 0.000 3.311 1626 C HA 0.858 5.317 4.460 -0.001 0.000 0.325 1626 C C -1.018 173.945 174.990 -0.045 0.000 1.352 1626 C CA -0.990 58.002 59.018 -0.044 0.000 1.308 1626 C CB 1.229 28.917 27.740 -0.087 0.000 1.619 1626 C HN 0.869 nan 8.230 nan 0.000 0.469 1627 E N 0.784 120.993 120.200 0.016 0.000 2.166 1627 E HA 0.604 4.954 4.350 -0.001 0.000 0.275 1627 E C -0.600 175.972 176.600 -0.048 0.000 0.941 1627 E CA 0.041 56.447 56.400 0.011 0.000 0.784 1627 E CB 2.026 31.755 29.700 0.048 0.000 1.115 1627 E HN 0.779 nan 8.360 nan 0.000 0.399 1628 T N 1.529 116.036 114.554 -0.077 0.000 2.912 1628 T HA 0.417 4.767 4.350 -0.001 0.000 0.299 1628 T C -1.051 173.598 174.700 -0.085 0.000 1.052 1628 T CA -0.461 61.578 62.100 -0.102 0.000 0.996 1628 T CB 1.609 70.374 68.868 -0.172 0.000 1.070 1628 T HN 0.284 nan 8.240 nan 0.000 0.465 1629 T N 4.632 119.141 114.554 -0.074 0.000 2.824 1629 T HA 0.702 5.052 4.350 -0.001 0.000 0.282 1629 T C -0.711 173.949 174.700 -0.066 0.000 0.993 1629 T CA -0.425 61.639 62.100 -0.060 0.000 0.967 1629 T CB 0.717 69.560 68.868 -0.040 0.000 0.960 1629 T HN 0.557 nan 8.240 nan 0.000 0.441 1630 I N 2.047 122.579 120.570 -0.063 0.000 2.730 1630 I HA 0.404 4.574 4.170 -0.001 0.000 0.298 1630 I C -0.343 175.749 176.117 -0.041 0.000 1.089 1630 I CA -0.825 60.440 61.300 -0.059 0.000 1.041 1630 I CB 2.579 40.532 38.000 -0.079 0.000 1.235 1630 I HN 0.516 nan 8.210 nan 0.000 0.423 1631 E N 6.150 126.331 120.200 -0.032 0.000 2.187 1631 E HA 0.601 4.950 4.350 -0.001 0.000 0.268 1631 E C -1.176 175.413 176.600 -0.018 0.000 0.896 1631 E CA -0.661 55.726 56.400 -0.023 0.000 0.766 1631 E CB 2.809 32.498 29.700 -0.018 0.000 1.142 1631 E HN 0.462 nan 8.360 nan 0.000 0.408 1632 I N -1.425 119.137 120.570 -0.014 0.000 2.689 1632 I HA 0.551 4.721 4.170 -0.001 0.000 0.299 1632 I C -0.431 175.684 176.117 -0.003 0.000 1.059 1632 I CA -0.820 60.476 61.300 -0.007 0.000 1.055 1632 I CB 2.242 40.239 38.000 -0.005 0.000 1.243 1632 I HN 0.162 nan 8.210 nan 0.000 0.425 1633 S N 3.351 119.051 115.700 0.000 0.000 2.513 1633 S HA 0.205 4.675 4.470 -0.001 0.000 0.276 1633 S C 0.841 175.444 174.600 0.005 0.000 1.254 1633 S CA -0.709 57.492 58.200 0.002 0.000 1.053 1633 S CB 1.361 64.563 63.200 0.002 0.000 0.958 1633 S HN 0.821 nan 8.310 nan 0.000 0.491 1634 K N 2.539 122.942 120.400 0.005 0.000 2.305 1634 K HA 0.317 4.637 4.320 -0.001 0.000 0.199 1634 K C 1.025 177.631 176.600 0.011 0.000 1.047 1634 K CA 0.453 56.745 56.287 0.009 0.000 0.976 1634 K CB -0.405 32.099 32.500 0.008 0.000 0.765 1634 K HN 0.728 nan 8.250 nan 0.000 0.474 1635 G N 1.656 110.461 108.800 0.009 0.000 2.806 1635 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.236 1635 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.236 1635 G C 0.192 175.097 174.900 0.009 0.000 1.387 1635 G CA 0.357 45.462 45.100 0.009 0.000 0.884 1635 G HN 0.392 nan 8.290 nan 0.000 0.560 1636 R N -0.799 119.706 120.500 0.008 0.000 2.148 1636 R HA 0.023 4.363 4.340 -0.001 0.000 0.223 1636 R C 2.935 179.240 176.300 0.008 0.000 1.088 1636 R CA 2.402 58.506 56.100 0.007 0.000 0.985 1636 R CB -0.439 29.864 30.300 0.006 0.000 0.880 1636 R HN 0.861 nan 8.270 nan 0.000 0.451 1637 T N -2.913 111.648 114.554 0.012 0.000 3.023 1637 T HA 0.256 4.605 4.350 -0.001 0.000 0.266 1637 T C 1.095 175.806 174.700 0.019 0.000 1.093 1637 T CA 0.316 62.424 62.100 0.014 0.000 1.129 1637 T CB -0.085 68.794 68.868 0.019 0.000 0.899 1637 T HN 0.474 nan 8.240 nan 0.000 0.491 1638 G N 1.152 109.964 108.800 0.020 0.000 2.681 1638 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.220 1638 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.220 1638 G C 0.337 175.257 174.900 0.034 0.000 1.353 1638 G CA -0.221 44.893 45.100 0.023 0.000 0.872 1638 G HN 0.389 nan 8.290 nan 0.000 0.557 1639 L N 1.220 122.467 121.223 0.039 0.000 2.109 1639 L HA 0.279 4.618 4.340 -0.001 0.000 0.207 1639 L C 2.310 179.225 176.870 0.075 0.000 1.086 1639 L CA 1.346 56.214 54.840 0.046 0.000 0.760 1639 L CB -0.824 41.258 42.059 0.039 0.000 0.910 1639 L HN 2.328 nan 8.230 nan 0.000 0.437 1640 G N 1.313 110.180 108.800 0.111 0.000 2.353 1640 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.294 1640 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.294 1640 G C -0.481 174.568 174.900 0.248 0.000 1.077 1640 G CA -0.143 45.080 45.100 0.205 0.000 1.098 1640 G HN 0.190 nan 8.290 nan 0.000 0.511 1641 L N -0.178 121.179 121.223 0.225 0.000 2.388 1641 L HA 0.740 5.080 4.340 -0.001 0.000 0.264 1641 L C 0.390 177.353 176.870 0.156 0.000 0.998 1641 L CA -1.037 53.855 54.840 0.087 0.000 0.817 1641 L CB 2.378 44.460 42.059 0.040 0.000 1.338 1641 L HN 0.264 nan 8.230 nan 0.000 0.414 1642 S N 2.977 118.681 115.700 0.007 0.000 2.438 1642 S HA 0.603 5.073 4.470 -0.001 0.000 0.293 1642 S C -0.521 174.141 174.600 0.104 0.000 1.141 1642 S CA -0.607 57.670 58.200 0.128 0.000 1.080 1642 S CB 0.209 63.471 63.200 0.104 0.000 0.978 1642 S HN 0.329 nan 8.310 nan 0.000 0.479 1643 I N 6.376 127.023 120.570 0.128 0.000 2.378 1643 I HA 0.432 4.601 4.170 -0.001 0.000 0.291 1643 I C 0.225 176.468 176.117 0.210 0.000 0.992 1643 I CA -0.731 60.636 61.300 0.113 0.000 1.154 1643 I CB 1.225 39.249 38.000 0.040 0.000 1.315 1643 I HN 0.523 nan 8.210 nan 0.000 0.448 1644 V N 2.600 122.624 119.914 0.183 0.000 3.046 1644 V HA 1.102 5.221 4.120 -0.001 0.000 0.316 1644 V C 0.244 176.469 176.094 0.219 0.000 1.104 1644 V CA -0.083 62.336 62.300 0.199 0.000 1.006 1644 V CB 1.285 33.172 31.823 0.106 0.000 1.058 1644 V HN 1.137 nan 8.190 nan 0.000 0.440 1645 G N -0.109 108.816 108.800 0.208 0.000 2.627 1645 G HA2 0.517 4.477 3.960 -0.001 0.000 0.214 1645 G HA3 0.517 4.477 3.960 -0.001 0.000 0.214 1645 G C 0.393 175.434 174.900 0.235 0.000 1.331 1645 G CA -0.086 45.116 45.100 0.170 0.000 0.891 1645 G HN 3.161 nan 8.290 nan 0.000 0.539 1646 G N -2.801 106.079 108.800 0.133 0.000 2.357 1646 G HA2 0.524 4.484 3.960 -0.001 0.000 0.643 1646 G HA3 0.524 4.484 3.960 -0.001 0.000 0.643 1646 G C 0.942 175.882 174.900 0.067 0.000 1.358 1646 G CA 0.887 46.048 45.100 0.102 0.000 0.986 1646 G HN 2.367 nan 8.290 nan 0.000 0.620 1647 S N -0.825 114.905 115.700 0.049 0.000 2.474 1647 S HA -0.060 4.410 4.470 -0.001 0.000 0.235 1647 S C 1.492 176.111 174.600 0.031 0.000 0.997 1647 S CA 1.963 60.183 58.200 0.033 0.000 0.949 1647 S CB -0.120 63.094 63.200 0.023 0.000 0.766 1647 S HN 0.977 nan 8.310 nan 0.000 0.517 1648 D N 1.784 122.208 120.400 0.040 0.000 2.340 1648 D HA 0.028 4.668 4.640 -0.001 0.000 0.220 1648 D C 1.035 177.349 176.300 0.023 0.000 1.039 1648 D CA 0.607 54.626 54.000 0.030 0.000 0.866 1648 D CB -0.551 40.270 40.800 0.034 0.000 0.913 1648 D HN 0.574 nan 8.370 nan 0.000 0.523 1649 T N -2.984 111.588 114.554 0.029 0.000 2.937 1649 T HA 0.429 4.779 4.350 -0.001 0.000 0.283 1649 T C 1.548 176.261 174.700 0.021 0.000 1.012 1649 T CA -0.861 61.251 62.100 0.019 0.000 0.997 1649 T CB 1.327 70.210 68.868 0.024 0.000 1.136 1649 T HN -0.098 nan 8.240 nan 0.000 0.551 1650 L N 0.241 121.474 121.223 0.017 0.000 2.127 1650 L HA -0.032 4.308 4.340 -0.001 0.000 0.211 1650 L C 2.631 179.520 176.870 0.031 0.000 1.089 1650 L CA 1.073 55.926 54.840 0.021 0.000 0.757 1650 L CB -0.677 41.393 42.059 0.017 0.000 0.899 1650 L HN 0.648 nan 8.230 nan 0.000 0.434 1651 L N -0.425 120.825 121.223 0.044 0.000 2.093 1651 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 1651 L C 1.804 178.703 176.870 0.049 0.000 1.085 1651 L CA 1.097 55.972 54.840 0.058 0.000 0.755 1651 L CB -0.719 41.389 42.059 0.081 0.000 0.904 1651 L HN 0.532 nan 8.230 nan 0.000 0.435 1652 G N -0.531 108.295 108.800 0.043 0.000 2.168 1652 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.263 1652 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.263 1652 G C 0.169 175.089 174.900 0.033 0.000 0.977 1652 G CA 0.325 45.444 45.100 0.033 0.000 0.659 1652 G HN 0.725 nan 8.290 nan 0.000 0.533 1653 A N -0.717 122.131 122.820 0.046 0.000 2.606 1653 A HA 0.731 5.051 4.320 -0.001 0.000 0.293 1653 A C -0.555 177.065 177.584 0.060 0.000 1.082 1653 A CA -0.684 51.380 52.037 0.045 0.000 0.685 1653 A CB 1.157 20.184 19.000 0.046 0.000 1.284 1653 A HN 0.574 nan 8.150 nan 0.000 0.408 1654 I N 2.608 123.206 120.570 0.047 0.000 2.325 1654 I HA 0.322 4.492 4.170 -0.001 0.000 0.291 1654 I C -0.573 175.567 176.117 0.038 0.000 1.019 1654 I CA -0.072 61.254 61.300 0.043 0.000 1.302 1654 I CB 0.455 38.459 38.000 0.007 0.000 1.401 1654 I HN 0.322 nan 8.210 nan 0.000 0.485 1655 I N 7.055 127.651 120.570 0.044 0.000 2.569 1655 I HA 0.390 4.560 4.170 -0.001 0.000 0.296 1655 I C 0.268 176.370 176.117 -0.026 0.000 1.028 1655 I CA -0.786 60.516 61.300 0.004 0.000 1.082 1655 I CB 2.271 40.285 38.000 0.024 0.000 1.264 1655 I HN 0.322 nan 8.210 nan 0.000 0.429 1656 I N 4.936 125.450 120.570 -0.092 0.000 2.406 1656 I HA -0.004 4.166 4.170 -0.001 0.000 0.293 1656 I C 1.456 177.441 176.117 -0.221 0.000 1.101 1656 I CA -0.013 61.222 61.300 -0.107 0.000 1.334 1656 I CB 0.175 38.112 38.000 -0.105 0.000 1.421 1656 I HN 0.625 nan 8.210 nan 0.000 0.513 1657 H N 5.705 124.656 119.070 -0.199 0.000 2.403 1657 H HA 0.101 4.656 4.556 -0.001 0.000 0.298 1657 H C 0.412 175.656 175.328 -0.140 0.000 1.059 1657 H CA 1.179 57.123 56.048 -0.175 0.000 1.363 1657 H CB 0.500 30.280 29.762 0.030 0.000 1.410 1657 H HN 0.694 nan 8.280 nan 0.000 0.528 1658 E N -0.741 119.326 120.200 -0.222 0.000 2.375 1658 E HA 0.379 4.728 4.350 -0.001 0.000 0.280 1658 E C -1.823 174.547 176.600 -0.384 0.000 0.972 1658 E CA -0.846 55.349 56.400 -0.343 0.000 0.782 1658 E CB 1.790 31.253 29.700 -0.396 0.000 1.229 1658 E HN -0.019 nan 8.360 nan 0.000 0.439 1659 V N 4.128 123.866 119.914 -0.294 0.000 2.347 1659 V HA 0.319 4.439 4.120 -0.001 0.000 0.280 1659 V C -0.816 175.172 176.094 -0.177 0.000 1.021 1659 V CA -0.568 61.618 62.300 -0.190 0.000 0.847 1659 V CB 0.171 31.960 31.823 -0.056 0.000 0.990 1659 V HN 0.560 nan 8.190 nan 0.000 0.444 1660 Y N 2.354 122.671 120.300 0.029 0.000 2.326 1660 Y HA 0.221 4.771 4.550 -0.001 0.000 0.333 1660 Y C 1.678 177.591 175.900 0.021 0.000 1.240 1660 Y CA -0.424 57.692 58.100 0.027 0.000 1.365 1660 Y CB 0.679 39.157 38.460 0.031 0.000 1.289 1660 Y HN 0.567 nan 8.280 nan 0.000 0.548 1661 E N 1.880 122.200 120.200 0.201 0.000 2.153 1661 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 1661 E C 1.945 178.598 176.600 0.088 0.000 0.988 1661 E CA 1.468 57.933 56.400 0.109 0.000 0.811 1661 E CB -0.160 29.589 29.700 0.081 0.000 0.746 1661 E HN 0.906 nan 8.360 nan 0.000 0.466 1662 E N 1.368 121.624 120.200 0.093 0.000 2.482 1662 E HA 0.141 4.490 4.350 -0.001 0.000 0.196 1662 E C 1.110 177.741 176.600 0.052 0.000 1.047 1662 E CA 0.827 57.259 56.400 0.054 0.000 0.869 1662 E CB -0.118 29.598 29.700 0.026 0.000 0.836 1662 E HN 0.245 nan 8.360 nan 0.000 0.520 1663 G N -2.213 106.631 108.800 0.072 0.000 2.887 1663 G HA2 0.512 4.472 3.960 -0.001 0.000 0.277 1663 G HA3 0.512 4.472 3.960 -0.001 0.000 0.277 1663 G C 1.206 176.136 174.900 0.049 0.000 1.346 1663 G CA 0.218 45.355 45.100 0.062 0.000 1.058 1663 G HN 0.521 nan 8.290 nan 0.000 0.535 1664 A N -0.697 122.147 122.820 0.041 0.000 1.933 1664 A HA 0.210 4.529 4.320 -0.001 0.000 0.218 1664 A C 2.671 180.273 177.584 0.031 0.000 1.175 1664 A CA 2.531 54.587 52.037 0.030 0.000 0.628 1664 A CB -0.879 18.135 19.000 0.023 0.000 0.814 1664 A HN 1.304 nan 8.150 nan 0.000 0.444 1665 A N -1.086 121.756 122.820 0.037 0.000 1.902 1665 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 1665 A C 2.408 180.017 177.584 0.041 0.000 1.181 1665 A CA 1.703 53.760 52.037 0.033 0.000 0.623 1665 A CB -1.417 17.602 19.000 0.031 0.000 0.818 1665 A HN 0.772 nan 8.150 nan 0.000 0.443 1666 C N -0.172 119.156 119.300 0.048 0.000 2.429 1666 C HA -0.071 4.389 4.460 -0.001 0.000 0.277 1666 C C 2.682 177.697 174.990 0.042 0.000 1.262 1666 C CA 1.535 60.582 59.018 0.048 0.000 1.733 1666 C CB -1.175 26.597 27.740 0.054 0.000 2.010 1666 C HN 0.612 nan 8.230 nan 0.000 0.483 1667 K N 0.226 120.648 120.400 0.037 0.000 2.097 1667 K HA -0.193 4.127 4.320 -0.001 0.000 0.206 1667 K C 1.660 178.277 176.600 0.028 0.000 1.049 1667 K CA 2.154 58.459 56.287 0.030 0.000 0.933 1667 K CB -0.382 32.133 32.500 0.025 0.000 0.717 1667 K HN 0.666 nan 8.250 nan 0.000 0.442 1668 D N -1.170 119.247 120.400 0.028 0.000 2.123 1668 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 1668 D C 1.236 177.557 176.300 0.034 0.000 0.976 1668 D CA 1.889 55.903 54.000 0.023 0.000 0.831 1668 D CB 0.180 40.988 40.800 0.015 0.000 0.974 1668 D HN 0.302 nan 8.370 nan 0.000 0.469 1669 G N -0.284 108.547 108.800 0.052 0.000 2.217 1669 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.246 1669 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.246 1669 G C 1.368 176.351 174.900 0.139 0.000 0.990 1669 G CA 0.427 45.578 45.100 0.086 0.000 0.627 1669 G HN 0.373 nan 8.290 nan 0.000 0.522 1670 R N -0.422 120.122 120.500 0.074 0.000 2.173 1670 R HA 0.361 4.701 4.340 -0.001 0.000 0.208 1670 R C 1.142 177.383 176.300 -0.098 0.000 1.035 1670 R CA 0.083 56.182 56.100 -0.000 0.000 1.004 1670 R CB 0.072 30.326 30.300 -0.077 0.000 0.917 1670 R HN 0.385 nan 8.270 nan 0.000 0.462 1671 L N 1.351 122.574 121.223 0.001 0.000 2.380 1671 L HA 0.099 4.439 4.340 -0.001 0.000 0.273 1671 L C -0.646 176.378 176.870 0.257 0.000 1.138 1671 L CA -0.093 54.747 54.840 0.001 0.000 0.832 1671 L CB 0.415 42.476 42.059 0.004 0.000 1.124 1671 L HN -0.018 nan 8.230 nan 0.000 0.454 1672 W N 1.169 122.417 121.300 -0.088 0.000 2.844 1672 W HA 0.581 5.241 4.660 -0.000 0.000 0.340 1672 W C -0.042 176.387 176.519 -0.151 0.000 1.093 1672 W CA -1.690 55.595 57.345 -0.100 0.000 1.212 1672 W CB 1.490 30.899 29.460 -0.086 0.000 1.422 1672 W HN 0.476 nan 8.180 nan 0.000 0.515 1673 A N 1.392 124.234 122.820 0.038 0.000 2.587 1673 A HA 0.422 4.741 4.320 -0.001 0.000 0.235 1673 A C 1.319 178.768 177.584 -0.225 0.000 1.044 1673 A CA 1.763 53.696 52.037 -0.173 0.000 0.754 1673 A CB -0.508 18.410 19.000 -0.137 0.000 0.968 1673 A HN 1.788 nan 8.150 nan 0.000 0.509 1674 G N 1.838 110.250 108.800 -0.647 0.000 2.217 1674 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.246 1674 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.246 1674 G C -0.007 174.800 174.900 -0.156 0.000 0.990 1674 G CA 0.328 45.129 45.100 -0.499 0.000 0.627 1674 G HN 0.882 nan 8.290 nan 0.000 0.522 1675 D N 0.991 121.327 120.400 -0.106 0.000 2.455 1675 D HA 0.357 4.997 4.640 -0.001 0.000 0.241 1675 D C 0.627 176.905 176.300 -0.036 0.000 1.138 1675 D CA 0.483 54.444 54.000 -0.066 0.000 0.877 1675 D CB 0.855 41.608 40.800 -0.079 0.000 1.187 1675 D HN 0.562 nan 8.370 nan 0.000 0.451 1676 Q N 2.389 122.207 119.800 0.029 0.000 2.303 1676 Q HA 0.337 4.677 4.340 -0.001 0.000 0.257 1676 Q C -0.582 175.446 176.000 0.046 0.000 0.941 1676 Q CA -0.622 55.222 55.803 0.070 0.000 0.931 1676 Q CB 0.657 29.502 28.738 0.177 0.000 1.215 1676 Q HN 0.446 nan 8.270 nan 0.000 0.437 1677 I N 6.290 126.872 120.570 0.019 0.000 2.363 1677 I HA -0.019 4.151 4.170 -0.001 0.000 0.292 1677 I C 0.711 176.835 176.117 0.013 0.000 1.075 1677 I CA 0.001 61.304 61.300 0.005 0.000 1.333 1677 I CB 0.659 38.652 38.000 -0.011 0.000 1.415 1677 I HN 0.744 nan 8.210 nan 0.000 0.502 1678 L N 5.381 126.613 121.223 0.016 0.000 2.221 1678 L HA 0.238 4.578 4.340 -0.001 0.000 0.202 1678 L C 0.531 177.403 176.870 0.002 0.000 1.074 1678 L CA 0.768 55.617 54.840 0.014 0.000 0.795 1678 L CB 0.006 42.079 42.059 0.024 0.000 0.960 1678 L HN 0.593 nan 8.230 nan 0.000 0.458 1679 E N -0.559 119.639 120.200 -0.003 0.000 2.366 1679 E HA 0.477 4.827 4.350 -0.001 0.000 0.278 1679 E C -1.560 175.033 176.600 -0.013 0.000 0.923 1679 E CA -0.454 55.941 56.400 -0.008 0.000 0.761 1679 E CB 3.397 33.093 29.700 -0.007 0.000 1.231 1679 E HN -0.275 nan 8.360 nan 0.000 0.443 1680 V N 2.544 122.450 119.914 -0.014 0.000 2.443 1680 V HA 0.181 4.301 4.120 -0.001 0.000 0.293 1680 V C -0.314 175.773 176.094 -0.013 0.000 1.021 1680 V CA -0.962 61.329 62.300 -0.015 0.000 0.848 1680 V CB 1.184 32.997 31.823 -0.017 0.000 0.998 1680 V HN 0.782 nan 8.190 nan 0.000 0.424 1681 N N 3.905 122.598 118.700 -0.013 0.000 2.716 1681 N HA -0.211 4.529 4.740 -0.001 0.000 0.250 1681 N C 1.136 176.640 175.510 -0.010 0.000 1.033 1681 N CA 1.745 54.788 53.050 -0.011 0.000 0.727 1681 N CB -0.980 37.501 38.487 -0.010 0.000 0.950 1681 N HN 1.524 nan 8.380 nan 0.000 0.541 1682 G N -2.040 106.754 108.800 -0.010 0.000 2.176 1682 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 1682 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 1682 G C 0.099 174.994 174.900 -0.008 0.000 0.979 1682 G CA 0.239 45.334 45.100 -0.008 0.000 0.641 1682 G HN 0.491 nan 8.290 nan 0.000 0.530 1683 I N 1.546 122.110 120.570 -0.009 0.000 2.321 1683 I HA 0.301 4.470 4.170 -0.001 0.000 0.291 1683 I C -0.120 175.992 176.117 -0.008 0.000 0.998 1683 I CA -0.850 60.445 61.300 -0.008 0.000 1.227 1683 I CB 1.359 39.354 38.000 -0.009 0.000 1.368 1683 I HN -0.012 nan 8.210 nan 0.000 0.466 1684 D N 6.698 127.094 120.400 -0.007 0.000 2.383 1684 D HA 0.141 4.780 4.640 -0.001 0.000 0.252 1684 D C 0.379 176.675 176.300 -0.007 0.000 1.166 1684 D CA 0.367 54.363 54.000 -0.006 0.000 0.879 1684 D CB 1.095 41.892 40.800 -0.005 0.000 1.164 1684 D HN 0.440 nan 8.370 nan 0.000 0.462 1685 L N 3.875 125.094 121.223 -0.006 0.000 2.808 1685 L HA 0.225 4.565 4.340 -0.001 0.000 0.246 1685 L C 2.073 178.942 176.870 -0.002 0.000 1.153 1685 L CA -0.211 54.625 54.840 -0.007 0.000 0.956 1685 L CB 0.200 42.252 42.059 -0.011 0.000 1.270 1685 L HN 0.259 nan 8.230 nan 0.000 0.528 1686 R N 0.718 121.217 120.500 -0.002 0.000 2.120 1686 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 1686 R C 1.288 177.588 176.300 0.000 0.000 1.123 1686 R CA 1.148 57.247 56.100 -0.002 0.000 0.975 1686 R CB 0.008 30.304 30.300 -0.007 0.000 0.866 1686 R HN 0.261 nan 8.270 nan 0.000 0.446 1687 K N -0.276 120.124 120.400 0.000 0.000 2.387 1687 K HA 0.258 4.578 4.320 -0.001 0.000 0.203 1687 K C -0.299 176.305 176.600 0.007 0.000 1.030 1687 K CA -0.292 55.997 56.287 0.003 0.000 1.099 1687 K CB 1.481 33.982 32.500 0.001 0.000 0.863 1687 K HN 0.042 nan 8.250 nan 0.000 0.529 1688 A N 2.002 124.826 122.820 0.006 0.000 2.425 1688 A HA 0.161 4.481 4.320 -0.001 0.000 0.249 1688 A C 0.675 178.270 177.584 0.019 0.000 1.084 1688 A CA -0.254 51.787 52.037 0.006 0.000 0.781 1688 A CB 0.038 19.035 19.000 -0.005 0.000 1.019 1688 A HN 0.317 nan 8.150 nan 0.000 0.490 1689 T N -0.200 114.370 114.554 0.026 0.000 2.802 1689 T HA 0.118 4.468 4.350 -0.001 0.000 0.305 1689 T C 1.088 175.828 174.700 0.066 0.000 1.053 1689 T CA 0.872 63.003 62.100 0.053 0.000 1.058 1689 T CB 0.223 69.122 68.868 0.052 0.000 0.988 1689 T HN 0.752 nan 8.240 nan 0.000 0.539 1690 H N 0.739 119.815 119.070 0.010 0.000 2.289 1690 H HA -0.130 4.425 4.556 -0.001 0.000 0.296 1690 H C 1.644 176.979 175.328 0.012 0.000 1.091 1690 H CA 2.725 58.781 56.048 0.012 0.000 1.274 1690 H CB -0.293 29.477 29.762 0.013 0.000 1.364 1690 H HN 0.736 nan 8.280 nan 0.000 0.490 1691 D N -0.004 120.468 120.400 0.121 0.000 2.144 1691 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 1691 D C 2.100 178.394 176.300 -0.010 0.000 0.984 1691 D CA 1.231 55.264 54.000 0.054 0.000 0.834 1691 D CB -0.227 40.618 40.800 0.075 0.000 0.955 1691 D HN 0.613 nan 8.370 nan 0.000 0.465 1692 E N 0.545 120.743 120.200 -0.005 0.000 2.051 1692 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 1692 E C 2.115 178.690 176.600 -0.040 0.000 0.991 1692 E CA 1.064 57.456 56.400 -0.014 0.000 0.799 1692 E CB -0.043 29.655 29.700 -0.003 0.000 0.748 1692 E HN 0.194 nan 8.360 nan 0.000 0.449 1693 A N 1.297 124.076 122.820 -0.069 0.000 1.902 1693 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 1693 A C 2.119 179.637 177.584 -0.111 0.000 1.181 1693 A CA 1.024 53.008 52.037 -0.089 0.000 0.623 1693 A CB -0.417 18.517 19.000 -0.110 0.000 0.818 1693 A HN 0.124 nan 8.150 nan 0.000 0.443 1694 I N 0.674 121.144 120.570 -0.167 0.000 2.286 1694 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 1694 I C 2.206 178.287 176.117 -0.060 0.000 1.115 1694 I CA 1.909 63.130 61.300 -0.132 0.000 1.392 1694 I CB -1.720 36.193 38.000 -0.145 0.000 1.065 1694 I HN 0.486 nan 8.210 nan 0.000 0.418 1695 N N 1.035 119.709 118.700 -0.045 0.000 2.084 1695 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 1695 N C 1.861 177.358 175.510 -0.022 0.000 1.030 1695 N CA 1.332 54.368 53.050 -0.023 0.000 0.849 1695 N CB -0.112 38.367 38.487 -0.014 0.000 1.012 1695 N HN 0.076 nan 8.380 nan 0.000 0.423 1696 V N 0.854 120.752 119.914 -0.027 0.000 2.287 1696 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 1696 V C 2.328 178.409 176.094 -0.021 0.000 1.053 1696 V CA 1.535 63.822 62.300 -0.022 0.000 1.027 1696 V CB -0.626 31.183 31.823 -0.024 0.000 0.646 1696 V HN 0.361 nan 8.190 nan 0.000 0.447 1697 L N -0.701 120.504 121.223 -0.029 0.000 2.131 1697 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 1697 L C 2.678 179.541 176.870 -0.013 0.000 1.092 1697 L CA 1.534 56.360 54.840 -0.022 0.000 0.759 1697 L CB -0.492 41.549 42.059 -0.030 0.000 0.903 1697 L HN 0.242 nan 8.230 nan 0.000 0.435 1698 R N -0.567 119.925 120.500 -0.013 0.000 2.189 1698 R HA -0.069 4.271 4.340 -0.001 0.000 0.218 1698 R C 1.391 177.689 176.300 -0.004 0.000 1.074 1698 R CA 0.639 56.736 56.100 -0.005 0.000 0.991 1698 R CB -0.021 30.276 30.300 -0.004 0.000 0.883 1698 R HN 0.454 nan 8.270 nan 0.000 0.457 1699 Q N 0.711 120.507 119.800 -0.007 0.000 2.201 1699 Q HA 0.050 4.389 4.340 -0.001 0.000 0.217 1699 Q C -0.345 175.652 176.000 -0.005 0.000 0.860 1699 Q CA -0.030 55.770 55.803 -0.005 0.000 0.984 1699 Q CB 1.088 29.822 28.738 -0.006 0.000 1.095 1699 Q HN 0.255 nan 8.270 nan 0.000 0.477 1700 T N -0.938 113.613 114.554 -0.005 0.000 2.904 1700 T HA 0.400 4.750 4.350 -0.001 0.000 0.290 1700 T C -2.061 172.637 174.700 -0.003 0.000 1.018 1700 T CA -1.597 60.500 62.100 -0.005 0.000 1.075 1700 T CB 1.138 70.003 68.868 -0.006 0.000 0.986 1700 T HN -0.069 nan 8.240 nan 0.000 0.523 1701 P HA 0.208 nan 4.420 nan 0.000 0.293 1701 P C 0.884 178.183 177.300 -0.002 0.000 1.298 1701 P CA -0.424 62.675 63.100 -0.003 0.000 0.757 1701 P CB 0.542 32.240 31.700 -0.003 0.000 1.262 1702 Q N -0.895 118.905 119.800 -0.001 0.000 2.167 1702 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 1702 Q C 1.054 177.053 176.000 -0.001 0.000 0.970 1702 Q CA 1.140 56.943 55.803 -0.000 0.000 0.855 1702 Q CB -0.168 28.570 28.738 0.000 0.000 0.911 1702 Q HN 0.429 nan 8.270 nan 0.000 0.438 1703 R N 1.113 121.612 120.500 -0.003 0.000 2.196 1703 R HA 0.291 4.631 4.340 -0.001 0.000 0.340 1703 R C -1.178 175.118 176.300 -0.006 0.000 1.043 1703 R CA -0.088 56.009 56.100 -0.005 0.000 0.883 1703 R CB 0.538 30.835 30.300 -0.005 0.000 1.078 1703 R HN -0.174 nan 8.270 nan 0.000 0.462 1704 V N 6.110 126.020 119.914 -0.007 0.000 2.350 1704 V HA 0.319 4.439 4.120 -0.001 0.000 0.276 1704 V C 0.237 176.323 176.094 -0.014 0.000 1.028 1704 V CA -0.625 61.669 62.300 -0.009 0.000 0.860 1704 V CB 1.175 32.993 31.823 -0.008 0.000 0.990 1704 V HN 0.674 nan 8.190 nan 0.000 0.453 1705 R N 5.662 126.153 120.500 -0.015 0.000 2.215 1705 R HA 0.599 4.939 4.340 -0.001 0.000 0.337 1705 R C -1.358 174.929 176.300 -0.022 0.000 1.010 1705 R CA -0.483 55.606 56.100 -0.019 0.000 0.871 1705 R CB 0.572 30.862 30.300 -0.017 0.000 1.134 1705 R HN 0.699 nan 8.270 nan 0.000 0.477 1706 L N 3.662 124.868 121.223 -0.028 0.000 2.307 1706 L HA 0.428 4.768 4.340 -0.001 0.000 0.284 1706 L C -0.204 176.645 176.870 -0.036 0.000 1.023 1706 L CA -0.734 54.088 54.840 -0.030 0.000 0.810 1706 L CB 2.241 44.279 42.059 -0.036 0.000 1.231 1706 L HN 0.561 nan 8.230 nan 0.000 0.423 1707 T N 4.712 119.250 114.554 -0.027 0.000 2.758 1707 T HA 0.673 5.023 4.350 -0.001 0.000 0.285 1707 T C -0.258 174.431 174.700 -0.017 0.000 0.981 1707 T CA -0.351 61.734 62.100 -0.024 0.000 0.965 1707 T CB 0.826 69.686 68.868 -0.013 0.000 0.927 1707 T HN 0.257 nan 8.240 nan 0.000 0.448 1708 L N 2.752 123.958 121.223 -0.028 0.000 2.370 1708 L HA 0.580 4.920 4.340 -0.001 0.000 0.266 1708 L C -0.960 175.918 176.870 0.015 0.000 1.002 1708 L CA -1.411 53.416 54.840 -0.021 0.000 0.818 1708 L CB 1.610 43.618 42.059 -0.084 0.000 1.325 1708 L HN 0.575 nan 8.230 nan 0.000 0.418 1709 Y N 2.377 122.649 120.300 -0.047 0.000 2.326 1709 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 1709 Y C -0.333 175.544 175.900 -0.038 0.000 1.023 1709 Y CA -0.531 57.546 58.100 -0.038 0.000 1.143 1709 Y CB 1.051 39.501 38.460 -0.017 0.000 1.183 1709 Y HN 0.520 nan 8.280 nan 0.000 0.485 1710 R N 5.304 125.318 120.500 -0.811 0.000 2.393 1710 R HA 0.269 4.609 4.340 -0.001 0.000 0.315 1710 R C -1.424 174.381 176.300 -0.826 0.000 0.952 1710 R CA -0.658 55.081 56.100 -0.600 0.000 0.842 1710 R CB 0.789 30.848 30.300 -0.401 0.000 1.163 1710 R HN 0.881 nan 8.270 nan 0.000 0.450 1711 D N 1.561 121.666 120.400 -0.491 0.000 2.313 1711 D HA -0.043 4.597 4.640 -0.001 0.000 0.247 1711 D C 1.131 177.400 176.300 -0.051 0.000 1.094 1711 D CA -0.120 53.756 54.000 -0.207 0.000 0.925 1711 D CB 1.223 42.067 40.800 0.073 0.000 1.188 1711 D HN 0.627 nan 8.370 nan 0.000 0.430 1712 E N 1.489 121.694 120.200 0.009 0.000 2.267 1712 E HA -0.124 4.226 4.350 -0.001 0.000 0.197 1712 E C 0.068 176.705 176.600 0.062 0.000 0.998 1712 E CA 0.395 56.820 56.400 0.042 0.000 0.830 1712 E CB 0.015 29.744 29.700 0.047 0.000 0.751 1712 E HN 0.266 nan 8.360 nan 0.000 0.491 1713 A N 2.543 125.405 122.820 0.070 0.000 2.303 1713 A HA 0.446 4.766 4.320 -0.001 0.000 0.317 1713 A C -2.190 175.444 177.584 0.082 0.000 1.149 1713 A CA -1.731 50.346 52.037 0.066 0.000 0.822 1713 A CB 0.391 19.430 19.000 0.064 0.000 1.131 1713 A HN 0.092 nan 8.150 nan 0.000 0.493 1714 P HA 0.076 nan 4.420 nan 0.000 0.272 1714 P C -1.111 176.250 177.300 0.102 0.000 1.223 1714 P CA 0.061 63.196 63.100 0.059 0.000 0.784 1714 P CB 0.315 32.013 31.700 -0.002 0.000 0.923 1715 Y N 2.437 122.730 120.300 -0.011 0.000 2.402 1715 Y HA 0.187 4.737 4.550 -0.001 0.000 0.333 1715 Y C 0.355 176.237 175.900 -0.030 0.000 1.076 1715 Y CA 0.145 58.239 58.100 -0.009 0.000 1.299 1715 Y CB 0.611 39.060 38.460 -0.018 0.000 1.197 1715 Y HN 0.198 nan 8.280 nan 0.000 0.517 1716 K N 4.184 124.312 120.400 -0.452 0.000 2.182 1716 K HA 0.535 4.855 4.320 -0.001 0.000 0.262 1716 K C -0.997 175.305 176.600 -0.496 0.000 0.957 1716 K CA -0.846 55.220 56.287 -0.368 0.000 0.842 1716 K CB 1.719 34.106 32.500 -0.189 0.000 1.099 1716 K HN 0.555 nan 8.250 nan 0.000 0.438 1717 S N 1.629 117.164 115.700 -0.275 0.000 2.614 1717 S HA 0.421 4.890 4.470 -0.001 0.000 0.275 1717 S C -1.447 173.120 174.600 -0.055 0.000 1.161 1717 S CA -0.512 57.604 58.200 -0.139 0.000 0.969 1717 S CB 1.368 64.522 63.200 -0.077 0.000 1.059 1717 S HN 0.485 nan 8.310 nan 0.000 0.482 1718 T N 4.150 118.691 114.554 -0.022 0.000 2.921 1718 T HA 0.456 4.806 4.350 -0.001 0.000 0.297 1718 T C -0.640 174.065 174.700 0.008 0.000 1.013 1718 T CA -0.651 61.441 62.100 -0.012 0.000 0.990 1718 T CB 1.423 70.275 68.868 -0.025 0.000 1.023 1718 T HN 0.672 nan 8.240 nan 0.000 0.447 1719 R N 3.331 123.840 120.500 0.014 0.000 2.297 1719 R HA 0.765 5.104 4.340 -0.001 0.000 0.308 1719 R C -1.145 175.161 176.300 0.010 0.000 1.029 1719 R CA -0.394 55.718 56.100 0.019 0.000 0.929 1719 R CB 0.413 30.730 30.300 0.028 0.000 1.046 1719 R HN 0.586 nan 8.270 nan 0.000 0.461 1720 L N 0.000 121.228 121.223 0.009 0.000 2.949 1720 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 1720 L CA 0.000 54.843 54.840 0.004 0.000 0.813 1720 L CB 0.000 42.059 42.059 0.001 0.000 0.961 1720 L HN 0.000 nan 8.230 nan 0.000 0.502