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 2kgx_1_A DATA FIRST_RESID 1649 DATA SEQUENCE GIDPFTAPGQ LECETAIAAL NSCLRDLDQA SLAAVSQQLA PREGISQEAL DATA SEQUENCE HTQMLTAVQE ISHLIEPLAS AARAEASQLG HKVSQMAQYF EPLTLAAVGA DATA SEQUENCE ASKTLSHPQQ MALLDQTKTL AESALQLLYT AKEAGGNPKQ AAHTQEALEE DATA SEQUENCE AVQMMTEAVE DLTTTLNEAA SAAG 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 1649 G HA2 0.000 nan 3.960 nan 0.000 0.244 1649 G HA3 0.000 3.987 3.960 0.045 0.000 0.244 1649 G C 0.000 174.900 174.900 0.001 0.000 0.946 1649 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 1650 I N 0.818 121.392 120.570 0.007 0.000 2.562 1650 I HA 0.194 nan 4.170 nan 0.000 0.301 1650 I C -2.206 173.930 176.117 0.033 0.000 1.003 1650 I CA -1.736 59.570 61.300 0.010 0.000 1.127 1650 I CB 3.538 41.537 38.000 -0.003 0.000 1.304 1650 I HN 0.016 8.614 8.210 0.006 -0.385 0.446 1651 D N 7.130 127.551 120.400 0.034 0.000 2.467 1651 D HA 0.288 nan 4.640 nan 0.000 0.220 1651 D C -1.296 175.017 176.300 0.022 0.000 1.103 1651 D CA -3.447 50.596 54.000 0.071 0.000 0.886 1651 D CB 0.389 41.231 40.800 0.071 0.000 1.025 1651 D HN 0.033 8.415 8.370 0.019 0.000 0.514 1652 P HA 0.189 nan 4.420 nan 0.000 0.261 1652 P C -1.195 175.876 177.300 -0.382 0.000 1.268 1652 P CA -0.142 62.815 63.100 -0.240 0.000 0.833 1652 P CB 0.605 32.083 31.700 -0.370 0.000 1.231 1653 F N -0.972 118.981 119.950 0.006 0.000 2.446 1653 F HA 0.209 nan 4.527 nan 0.000 0.234 1653 F C 0.906 176.710 175.800 0.007 0.000 1.067 1653 F CA 1.014 59.019 58.000 0.008 0.000 0.986 1653 F CB 0.701 39.707 39.000 0.010 0.000 1.145 1653 F HN -0.576 7.933 8.300 0.180 -0.101 0.661 1654 T N -3.703 110.991 114.554 0.232 0.000 5.337 1654 T HA 0.021 nan 4.350 nan 0.000 0.331 1654 T C -1.678 173.075 174.700 0.087 0.000 0.900 1654 T CA 0.848 63.020 62.100 0.119 0.000 0.436 1654 T CB -0.830 68.099 68.868 0.102 0.000 0.540 1654 T HN -0.188 8.322 8.240 0.291 -0.096 0.262 1655 A N 1.061 123.935 122.820 0.089 0.000 2.606 1655 A HA 0.554 nan 4.320 nan 0.000 0.293 1655 A C -3.576 174.035 177.584 0.044 0.000 1.082 1655 A CA -1.644 50.424 52.037 0.051 0.000 0.685 1655 A CB 1.009 20.027 19.000 0.030 0.000 1.284 1655 A HN -0.657 7.790 8.150 0.120 -0.225 0.408 1656 P HA 0.053 nan 4.420 nan 0.000 0.271 1656 P C -0.076 177.236 177.300 0.020 0.000 1.216 1656 P CA 0.336 63.453 63.100 0.027 0.000 0.776 1656 P CB 0.129 31.847 31.700 0.029 0.000 0.881 1657 G N 2.095 110.905 108.800 0.016 0.000 2.376 1657 G HA2 -0.309 nan 3.960 nan 0.000 0.208 1657 G HA3 -0.309 nan 3.960 nan 0.000 0.208 1657 G C 1.031 175.928 174.900 -0.004 0.000 1.032 1657 G CA 0.526 45.628 45.100 0.003 0.000 0.641 1657 G HN 0.156 8.455 8.290 0.016 0.000 0.503 1658 Q N 2.558 122.366 119.800 0.014 0.000 2.112 1658 Q HA -0.310 nan 4.340 nan 0.000 0.206 1658 Q C 1.818 177.840 176.000 0.037 0.000 0.987 1658 Q CA 3.111 58.943 55.803 0.049 0.000 0.858 1658 Q CB -0.439 28.385 28.738 0.143 0.000 0.905 1658 Q HN -0.380 7.829 8.270 0.022 0.074 0.420 1659 L N -1.834 119.404 121.223 0.026 0.000 1.976 1659 L HA -0.346 nan 4.340 nan 0.000 0.209 1659 L C 1.152 178.015 176.870 -0.012 0.000 1.071 1659 L CA 3.901 58.746 54.840 0.008 0.000 0.746 1659 L CB -0.623 41.440 42.059 0.006 0.000 0.890 1659 L HN 0.182 8.430 8.230 0.030 0.001 0.432 1660 E N -1.207 118.983 120.200 -0.017 0.000 2.118 1660 E HA -0.348 nan 4.350 nan 0.000 0.195 1660 E C 2.574 179.147 176.600 -0.044 0.000 0.992 1660 E CA 3.101 59.482 56.400 -0.032 0.000 0.804 1660 E CB -1.134 28.547 29.700 -0.031 0.000 0.741 1660 E HN -0.064 8.230 8.360 -0.009 0.061 0.458 1661 C N -0.412 118.861 119.300 -0.046 0.000 2.446 1661 C HA -0.338 nan 4.460 nan 0.000 0.277 1661 C C 1.471 176.405 174.990 -0.094 0.000 1.275 1661 C CA 4.868 63.843 59.018 -0.071 0.000 1.727 1661 C CB -0.039 27.657 27.740 -0.073 0.000 2.010 1661 C HN 0.552 8.746 8.230 -0.033 0.015 0.486 1662 E N 0.128 120.286 120.200 -0.072 0.000 2.152 1662 E HA -0.291 nan 4.350 nan 0.000 0.192 1662 E C 1.828 178.384 176.600 -0.073 0.000 0.983 1662 E CA 3.227 59.577 56.400 -0.083 0.000 0.818 1662 E CB 0.047 29.722 29.700 -0.041 0.000 0.758 1662 E HN -0.437 7.897 8.360 -0.044 0.000 0.467 1663 T N -2.898 111.624 114.554 -0.054 0.000 2.821 1663 T HA -0.146 nan 4.350 nan 0.000 0.267 1663 T C 1.972 176.639 174.700 -0.055 0.000 1.046 1663 T CA 3.428 65.500 62.100 -0.047 0.000 1.139 1663 T CB -0.625 68.220 68.868 -0.037 0.000 0.871 1663 T HN -0.083 8.129 8.240 -0.046 0.000 0.454 1664 A N 1.719 124.499 122.820 -0.066 0.000 1.929 1664 A HA -0.135 nan 4.320 nan 0.000 0.216 1664 A C 1.578 179.109 177.584 -0.089 0.000 1.176 1664 A CA 2.673 54.667 52.037 -0.071 0.000 0.628 1664 A CB -0.708 18.248 19.000 -0.073 0.000 0.816 1664 A HN -0.247 7.863 8.150 -0.067 0.000 0.444 1665 I N -0.901 119.598 120.570 -0.119 0.000 2.264 1665 I HA -0.603 nan 4.170 nan 0.000 0.248 1665 I C 1.635 177.692 176.117 -0.101 0.000 1.111 1665 I CA 3.957 65.165 61.300 -0.154 0.000 1.382 1665 I CB -0.290 37.558 38.000 -0.254 0.000 1.060 1665 I HN 0.324 8.279 8.210 -0.120 0.183 0.418 1666 A N -1.449 121.325 122.820 -0.076 0.000 1.933 1666 A HA -0.325 nan 4.320 nan 0.000 0.218 1666 A C 1.763 179.327 177.584 -0.034 0.000 1.175 1666 A CA 3.164 55.174 52.037 -0.046 0.000 0.628 1666 A CB -1.110 17.868 19.000 -0.037 0.000 0.814 1666 A HN -0.348 7.747 8.150 -0.079 0.008 0.444 1667 A N -1.142 121.656 122.820 -0.038 0.000 1.872 1667 A HA -0.163 nan 4.320 nan 0.000 0.214 1667 A C 1.874 179.445 177.584 -0.022 0.000 1.187 1667 A CA 2.549 54.571 52.037 -0.025 0.000 0.614 1667 A CB -0.514 18.471 19.000 -0.025 0.000 0.826 1667 A HN -0.715 7.313 8.150 -0.047 0.094 0.442 1668 L N -1.276 119.922 121.223 -0.042 0.000 2.083 1668 L HA -0.330 nan 4.340 nan 0.000 0.209 1668 L C 2.001 178.854 176.870 -0.029 0.000 1.083 1668 L CA 2.582 57.392 54.840 -0.049 0.000 0.752 1668 L CB -0.460 41.538 42.059 -0.101 0.000 0.899 1668 L HN 0.447 8.532 8.230 -0.057 0.111 0.433 1669 N N -1.018 117.666 118.700 -0.026 0.000 2.166 1669 N HA -0.345 nan 4.740 nan 0.000 0.186 1669 N C 2.137 177.650 175.510 0.006 0.000 1.019 1669 N CA 3.189 56.238 53.050 -0.002 0.000 0.856 1669 N CB -0.602 37.884 38.487 -0.001 0.000 0.993 1669 N HN 0.322 8.560 8.380 -0.041 0.118 0.426 1670 S N -0.076 115.625 115.700 0.002 0.000 2.382 1670 S HA -0.181 nan 4.470 nan 0.000 0.228 1670 S C 2.046 176.655 174.600 0.016 0.000 1.027 1670 S CA 3.489 61.693 58.200 0.008 0.000 0.991 1670 S CB -0.189 63.013 63.200 0.004 0.000 0.823 1670 S HN -0.476 7.724 8.310 -0.007 0.106 0.469 1671 C N 0.706 120.017 119.300 0.019 0.000 2.495 1671 C HA 0.047 nan 4.460 nan 0.000 0.275 1671 C C 1.842 176.855 174.990 0.038 0.000 1.392 1671 C CA 1.643 60.682 59.018 0.034 0.000 1.766 1671 C CB -0.693 27.077 27.740 0.050 0.000 1.933 1671 C HN -0.342 7.798 8.230 0.012 0.097 0.519 1672 L N 2.692 123.933 121.223 0.029 0.000 2.056 1672 L HA -0.307 nan 4.340 nan 0.000 0.207 1672 L C 2.437 179.326 176.870 0.030 0.000 1.078 1672 L CA 2.888 57.747 54.840 0.031 0.000 0.749 1672 L CB -0.998 41.076 42.059 0.026 0.000 0.901 1672 L HN 0.108 8.225 8.230 0.019 0.125 0.433 1673 R N -1.667 118.848 120.500 0.025 0.000 2.081 1673 R HA -0.382 nan 4.340 nan 0.000 0.235 1673 R C 2.206 178.520 176.300 0.023 0.000 1.131 1673 R CA 3.859 59.972 56.100 0.023 0.000 0.960 1673 R CB -0.524 29.788 30.300 0.019 0.000 0.856 1673 R HN -0.226 8.058 8.270 0.023 0.000 0.436 1674 D N -0.067 120.348 120.400 0.025 0.000 2.097 1674 D HA -0.225 nan 4.640 nan 0.000 0.195 1674 D C 2.285 178.603 176.300 0.029 0.000 0.989 1674 D CA 3.318 57.333 54.000 0.026 0.000 0.827 1674 D CB 0.245 41.062 40.800 0.028 0.000 0.966 1674 D HN -0.632 7.753 8.370 0.025 0.000 0.456 1675 L N -2.071 119.174 121.223 0.036 0.000 2.201 1675 L HA -0.322 nan 4.340 nan 0.000 0.212 1675 L C 2.113 179.002 176.870 0.033 0.000 1.105 1675 L CA 2.295 57.158 54.840 0.039 0.000 0.775 1675 L CB -0.024 42.066 42.059 0.052 0.000 0.913 1675 L HN -0.323 7.930 8.230 0.038 0.000 0.440 1676 D N -0.976 119.442 120.400 0.030 0.000 2.117 1676 D HA -0.249 nan 4.640 nan 0.000 0.198 1676 D C 2.218 178.531 176.300 0.021 0.000 0.982 1676 D CA 3.148 57.163 54.000 0.025 0.000 0.828 1676 D CB 0.306 41.120 40.800 0.023 0.000 0.967 1676 D HN -0.152 8.110 8.370 0.030 0.126 0.464 1677 Q N -2.869 116.943 119.800 0.020 0.000 2.398 1677 Q HA -0.008 nan 4.340 nan 0.000 0.204 1677 Q C 2.041 178.052 176.000 0.018 0.000 0.932 1677 Q CA 0.926 56.740 55.803 0.017 0.000 0.916 1677 Q CB 0.024 28.771 28.738 0.016 0.000 1.024 1677 Q HN -0.243 8.040 8.270 0.022 0.000 0.504 1678 A N -0.099 122.734 122.820 0.021 0.000 2.123 1678 A HA -0.068 nan 4.320 nan 0.000 0.214 1678 A C 2.004 179.601 177.584 0.020 0.000 1.152 1678 A CA 2.349 54.398 52.037 0.021 0.000 0.728 1678 A CB -1.154 17.860 19.000 0.024 0.000 0.814 1678 A HN -0.240 7.767 8.150 0.023 0.157 0.464 1679 S N -0.369 115.343 115.700 0.021 0.000 2.383 1679 S HA -0.210 nan 4.470 nan 0.000 0.227 1679 S C 1.172 175.782 174.600 0.016 0.000 1.026 1679 S CA 2.887 61.099 58.200 0.020 0.000 0.981 1679 S CB 0.000 63.212 63.200 0.020 0.000 0.818 1679 S HN -0.408 7.871 8.310 0.021 0.044 0.472 1680 L N -2.087 119.145 121.223 0.015 0.000 2.554 1680 L HA 0.102 nan 4.340 nan 0.000 0.225 1680 L C 0.461 177.338 176.870 0.012 0.000 1.104 1680 L CA 0.195 55.043 54.840 0.012 0.000 0.866 1680 L CB 0.246 42.312 42.059 0.011 0.000 1.047 1680 L HN -0.717 7.511 8.230 0.015 0.011 0.468 1681 A N -0.149 122.679 122.820 0.013 0.000 1.898 1681 A HA -0.192 nan 4.320 nan 0.000 0.214 1681 A C 1.435 179.027 177.584 0.012 0.000 1.183 1681 A CA 2.968 55.013 52.037 0.012 0.000 0.622 1681 A CB -0.657 18.351 19.000 0.013 0.000 0.824 1681 A HN -0.402 7.607 8.150 0.014 0.150 0.444 1682 A N -3.106 119.722 122.820 0.013 0.000 2.015 1682 A HA -0.154 nan 4.320 nan 0.000 0.219 1682 A C 2.579 180.170 177.584 0.011 0.000 1.163 1682 A CA 2.896 54.941 52.037 0.013 0.000 0.646 1682 A CB -0.536 18.473 19.000 0.015 0.000 0.806 1682 A HN -0.254 7.904 8.150 0.015 0.000 0.448 1683 V N -3.729 116.191 119.914 0.011 0.000 3.129 1683 V HA -0.089 nan 4.120 nan 0.000 0.259 1683 V C 0.666 176.764 176.094 0.007 0.000 1.116 1683 V CA 1.868 64.173 62.300 0.009 0.000 1.127 1683 V CB -0.439 31.390 31.823 0.009 0.000 0.742 1683 V HN 0.068 8.239 8.190 0.012 0.026 0.474 1684 S N -0.595 115.110 115.700 0.008 0.000 2.572 1684 S HA 0.125 nan 4.470 nan 0.000 0.228 1684 S C -0.874 173.730 174.600 0.006 0.000 0.963 1684 S CA -0.723 57.481 58.200 0.006 0.000 0.939 1684 S CB 0.408 63.612 63.200 0.007 0.000 0.804 1684 S HN -0.574 7.589 8.310 0.009 0.152 0.480 1685 Q N -2.252 117.552 119.800 0.006 0.000 2.494 1685 Q HA -0.425 nan 4.340 nan 0.000 0.266 1685 Q C 0.089 176.093 176.000 0.007 0.000 1.053 1685 Q CA 1.574 57.380 55.803 0.006 0.000 1.029 1685 Q CB -1.960 26.780 28.738 0.005 0.000 1.423 1685 Q HN -0.296 7.895 8.270 0.007 0.084 0.516 1686 Q N -3.331 116.474 119.800 0.008 0.000 2.204 1686 Q HA -0.054 nan 4.340 nan 0.000 0.209 1686 Q C -1.244 174.761 176.000 0.009 0.000 0.861 1686 Q CA 0.208 56.016 55.803 0.008 0.000 0.971 1686 Q CB 0.978 29.721 28.738 0.008 0.000 1.095 1686 Q HN -0.347 7.901 8.270 0.008 0.026 0.486 1687 L N -1.541 119.687 121.223 0.010 0.000 2.346 1687 L HA 0.237 nan 4.340 nan 0.000 0.274 1687 L C -1.510 175.366 176.870 0.010 0.000 1.007 1687 L CA -0.522 54.325 54.840 0.011 0.000 0.818 1687 L CB 2.118 44.184 42.059 0.013 0.000 1.284 1687 L HN -0.539 7.612 8.230 0.009 0.084 0.424 1688 A N 5.652 128.478 122.820 0.011 0.000 2.327 1688 A HA 0.285 nan 4.320 nan 0.000 0.283 1688 A C -2.251 175.339 177.584 0.011 0.000 1.127 1688 A CA -2.297 49.746 52.037 0.010 0.000 0.810 1688 A CB -0.482 18.524 19.000 0.010 0.000 1.066 1688 A HN -0.028 8.129 8.150 0.011 0.000 0.492 1689 P HA -0.096 nan 4.420 nan 0.000 0.260 1689 P C -0.803 176.504 177.300 0.013 0.000 1.207 1689 P CA 0.136 63.243 63.100 0.012 0.000 0.780 1689 P CB -0.009 31.698 31.700 0.010 0.000 0.789 1690 R N 4.391 124.899 120.500 0.015 0.000 3.438 1690 R HA -0.416 nan 4.340 nan 0.000 0.624 1690 R C -0.258 176.050 176.300 0.015 0.000 0.241 1690 R CA 1.228 57.338 56.100 0.016 0.000 1.919 1690 R CB -2.030 28.280 30.300 0.016 0.000 0.864 1690 R HN -0.144 8.136 8.270 0.015 0.000 0.623 1691 E N 0.353 120.562 120.200 0.015 0.000 2.175 1691 E HA 0.101 nan 4.350 nan 0.000 0.195 1691 E C 0.358 176.965 176.600 0.012 0.000 0.934 1691 E CA -0.262 56.146 56.400 0.014 0.000 0.870 1691 E CB 0.323 30.032 29.700 0.015 0.000 0.838 1691 E HN 0.453 8.823 8.360 0.016 0.000 0.474 1692 G N -0.337 108.470 108.800 0.012 0.000 4.314 1692 G HA2 0.054 nan 3.960 nan 0.000 0.249 1692 G HA3 0.054 nan 3.960 nan 0.000 0.249 1692 G C -2.028 172.879 174.900 0.011 0.000 3.443 1692 G CA 0.159 45.265 45.100 0.010 0.000 0.602 1692 G HN -0.258 8.040 8.290 0.014 0.000 0.241 1693 I N -1.282 119.294 120.570 0.011 0.000 2.947 1693 I HA 0.229 nan 4.170 nan 0.000 0.301 1693 I C -1.917 174.208 176.117 0.013 0.000 1.453 1693 I CA -2.170 59.137 61.300 0.012 0.000 0.984 1693 I CB 2.853 40.861 38.000 0.013 0.000 1.333 1693 I HN -0.559 7.658 8.210 0.012 0.000 0.475 1694 S N 3.443 119.151 115.700 0.013 0.000 2.671 1694 S HA 0.206 nan 4.470 nan 0.000 0.272 1694 S C 0.093 174.706 174.600 0.023 0.000 1.174 1694 S CA -0.455 57.755 58.200 0.016 0.000 1.004 1694 S CB 1.645 64.853 63.200 0.014 0.000 1.077 1694 S HN 0.014 8.331 8.310 0.011 0.000 0.553 1695 Q N 0.172 119.988 119.800 0.027 0.000 2.033 1695 Q HA -0.118 nan 4.340 nan 0.000 0.196 1695 Q C 2.353 178.384 176.000 0.052 0.000 0.970 1695 Q CA 3.153 58.977 55.803 0.036 0.000 0.828 1695 Q CB -0.293 28.465 28.738 0.033 0.000 0.895 1695 Q HN 0.578 8.862 8.270 0.024 0.000 0.440 1696 E N -2.559 117.673 120.200 0.053 0.000 2.208 1696 E HA -0.191 nan 4.350 nan 0.000 0.193 1696 E C 1.628 178.259 176.600 0.052 0.000 0.988 1696 E CA 2.161 58.608 56.400 0.079 0.000 0.828 1696 E CB -0.384 29.353 29.700 0.062 0.000 0.763 1696 E HN 0.431 8.815 8.360 0.040 0.000 0.478 1697 A N -0.466 122.368 122.820 0.024 0.000 2.066 1697 A HA -0.174 nan 4.320 nan 0.000 0.218 1697 A C 1.958 179.549 177.584 0.012 0.000 1.157 1697 A CA 2.900 54.938 52.037 0.001 0.000 0.670 1697 A CB -0.852 18.148 19.000 0.001 0.000 0.804 1697 A HN -0.362 7.777 8.150 0.026 0.026 0.453 1698 L N -1.321 119.925 121.223 0.039 0.000 1.994 1698 L HA -0.496 nan 4.340 nan 0.000 0.208 1698 L C 1.651 178.569 176.870 0.080 0.000 1.071 1698 L CA 3.505 58.374 54.840 0.047 0.000 0.745 1698 L CB -0.685 41.403 42.059 0.048 0.000 0.892 1698 L HN -0.737 7.389 8.230 0.043 0.129 0.431 1699 H N -1.214 117.848 119.070 -0.012 0.000 2.387 1699 H HA -0.423 nan 4.556 nan 0.000 0.299 1699 H C 2.154 177.469 175.328 -0.023 0.000 1.099 1699 H CA 3.703 59.740 56.048 -0.018 0.000 1.315 1699 H CB 0.461 30.214 29.762 -0.016 0.000 1.380 1699 H HN -0.582 7.804 8.280 0.177 0.000 0.513 1700 T N 2.077 116.553 114.554 -0.130 0.000 2.668 1700 T HA -0.342 nan 4.350 nan 0.000 0.262 1700 T C 1.956 176.604 174.700 -0.086 0.000 1.045 1700 T CA 4.335 66.325 62.100 -0.184 0.000 1.152 1700 T CB -0.590 68.198 68.868 -0.134 0.000 0.864 1700 T HN -0.320 7.790 8.240 -0.054 0.097 0.419 1701 Q N 2.381 122.157 119.800 -0.040 0.000 2.061 1701 Q HA -0.382 nan 4.340 nan 0.000 0.204 1701 Q C 2.226 178.209 176.000 -0.028 0.000 0.984 1701 Q CA 3.456 59.245 55.803 -0.024 0.000 0.846 1701 Q CB -0.045 28.691 28.738 -0.005 0.000 0.902 1701 Q HN 0.333 8.469 8.270 -0.027 0.117 0.421 1702 M N -0.880 118.711 119.600 -0.014 0.000 2.077 1702 M HA -0.344 nan 4.480 nan 0.000 0.261 1702 M C 2.181 178.455 176.300 -0.045 0.000 1.070 1702 M CA 4.160 59.444 55.300 -0.026 0.000 1.125 1702 M CB 0.012 32.612 32.600 0.000 0.000 1.339 1702 M HN 0.208 8.501 8.290 0.005 0.000 0.409 1703 L N -0.781 120.437 121.223 -0.009 0.000 2.046 1703 L HA -0.377 nan 4.340 nan 0.000 0.208 1703 L C 1.917 178.745 176.870 -0.071 0.000 1.077 1703 L CA 3.710 58.542 54.840 -0.013 0.000 0.747 1703 L CB -0.730 41.364 42.059 0.057 0.000 0.896 1703 L HN -0.486 7.759 8.230 0.024 0.000 0.432 1704 T N 0.459 114.962 114.554 -0.085 0.000 2.720 1704 T HA -0.362 nan 4.350 nan 0.000 0.268 1704 T C 1.770 176.367 174.700 -0.171 0.000 1.037 1704 T CA 4.913 66.949 62.100 -0.107 0.000 1.144 1704 T CB -0.570 68.248 68.868 -0.084 0.000 0.864 1704 T HN -0.025 8.170 8.240 -0.075 0.000 0.444 1705 A N 0.871 123.587 122.820 -0.172 0.000 1.855 1705 A HA -0.202 nan 4.320 nan 0.000 0.215 1705 A C 1.701 179.080 177.584 -0.341 0.000 1.191 1705 A CA 3.164 55.034 52.037 -0.278 0.000 0.613 1705 A CB -0.766 18.152 19.000 -0.138 0.000 0.829 1705 A HN -0.411 7.670 8.150 -0.116 0.000 0.442 1706 V N -0.339 119.437 119.914 -0.230 0.000 2.282 1706 V HA -0.604 nan 4.120 nan 0.000 0.249 1706 V C 2.335 178.334 176.094 -0.158 0.000 1.057 1706 V CA 4.561 66.742 62.300 -0.198 0.000 1.032 1706 V CB -1.261 30.486 31.823 -0.127 0.000 0.645 1706 V HN 0.245 8.328 8.190 -0.177 0.000 0.447 1707 Q N -1.499 118.217 119.800 -0.140 0.000 2.061 1707 Q HA -0.436 nan 4.340 nan 0.000 0.204 1707 Q C 2.658 178.597 176.000 -0.102 0.000 0.984 1707 Q CA 3.621 59.361 55.803 -0.106 0.000 0.846 1707 Q CB -0.327 28.352 28.738 -0.098 0.000 0.902 1707 Q HN -0.013 8.175 8.270 -0.137 0.000 0.421 1708 E N -1.057 119.014 120.200 -0.216 0.000 2.204 1708 E HA -0.213 nan 4.350 nan 0.000 0.194 1708 E C 2.638 179.102 176.600 -0.227 0.000 0.989 1708 E CA 2.078 58.329 56.400 -0.249 0.000 0.824 1708 E CB -0.432 28.909 29.700 -0.598 0.000 0.756 1708 E HN -0.735 7.453 8.360 -0.286 0.000 0.477 1709 I N 0.612 121.029 120.570 -0.255 0.000 2.113 1709 I HA -0.543 nan 4.170 nan 0.000 0.238 1709 I C 1.759 177.926 176.117 0.083 0.000 1.070 1709 I CA 4.039 65.340 61.300 0.002 0.000 1.332 1709 I CB -0.120 37.862 38.000 -0.030 0.000 1.044 1709 I HN 0.313 8.207 8.210 -0.352 0.106 0.402 1710 S N -1.097 114.629 115.700 0.044 0.000 2.374 1710 S HA -0.501 nan 4.470 nan 0.000 0.227 1710 S C 1.899 176.569 174.600 0.118 0.000 1.037 1710 S CA 3.782 62.024 58.200 0.069 0.000 1.024 1710 S CB -0.175 63.041 63.200 0.027 0.000 0.861 1710 S HN 0.043 8.344 8.310 -0.014 0.000 0.456 1711 H N 0.847 119.909 119.070 -0.013 0.000 2.353 1711 H HA -0.236 nan 4.556 nan 0.000 0.298 1711 H C 1.515 176.862 175.328 0.032 0.000 1.103 1711 H CA 2.606 58.653 56.048 -0.002 0.000 1.293 1711 H CB 0.482 30.228 29.762 -0.026 0.000 1.372 1711 H HN -0.156 8.129 8.280 0.139 0.078 0.501 1712 L N -5.279 116.022 121.223 0.131 0.000 2.477 1712 L HA 0.097 nan 4.340 nan 0.000 0.220 1712 L C 0.875 177.802 176.870 0.096 0.000 1.106 1712 L CA 1.774 56.658 54.840 0.074 0.000 0.851 1712 L CB 0.444 42.566 42.059 0.104 0.000 0.994 1712 L HN -0.488 7.704 8.230 0.145 0.125 0.462 1713 I N 1.456 122.094 120.570 0.114 0.000 2.226 1713 I HA -0.654 nan 4.170 nan 0.000 0.245 1713 I C 1.966 178.127 176.117 0.074 0.000 1.100 1713 I CA 4.729 66.089 61.300 0.100 0.000 1.374 1713 I CB -0.786 37.277 38.000 0.105 0.000 1.057 1713 I HN 0.022 8.146 8.210 0.127 0.162 0.413 1714 E N -1.035 119.210 120.200 0.075 0.000 2.031 1714 E HA -0.202 nan 4.350 nan 0.000 0.193 1714 E C -0.697 175.931 176.600 0.048 0.000 0.994 1714 E CA 5.149 61.583 56.400 0.058 0.000 0.800 1714 E CB -2.092 27.645 29.700 0.062 0.000 0.752 1714 E HN -0.568 7.846 8.360 0.090 0.000 0.447 1715 P HA -0.167 nan 4.420 nan 0.000 0.220 1715 P C 1.347 178.662 177.300 0.027 0.000 1.148 1715 P CA 2.246 65.366 63.100 0.033 0.000 0.803 1715 P CB -0.362 31.354 31.700 0.026 0.000 0.782 1716 L N -1.240 120.006 121.223 0.037 0.000 2.072 1716 L HA -0.246 nan 4.340 nan 0.000 0.205 1716 L C 1.281 178.164 176.870 0.021 0.000 1.079 1716 L CA 2.645 57.504 54.840 0.032 0.000 0.752 1716 L CB -0.350 41.736 42.059 0.045 0.000 0.906 1716 L HN 0.034 8.174 8.230 0.049 0.120 0.436 1717 A N -0.862 121.973 122.820 0.026 0.000 1.883 1717 A HA -0.432 nan 4.320 nan 0.000 0.217 1717 A C 2.143 179.732 177.584 0.008 0.000 1.186 1717 A CA 3.516 55.563 52.037 0.017 0.000 0.624 1717 A CB -1.188 17.826 19.000 0.023 0.000 0.822 1717 A HN 0.328 8.499 8.150 0.035 0.000 0.444 1718 S N -1.886 113.821 115.700 0.010 0.000 2.382 1718 S HA -0.280 nan 4.470 nan 0.000 0.228 1718 S C 2.085 176.683 174.600 -0.003 0.000 1.027 1718 S CA 2.928 61.130 58.200 0.003 0.000 0.991 1718 S CB -0.410 62.794 63.200 0.006 0.000 0.823 1718 S HN -0.402 7.918 8.310 0.017 0.000 0.469 1719 A N 0.602 123.421 122.820 -0.002 0.000 1.897 1719 A HA -0.112 nan 4.320 nan 0.000 0.215 1719 A C 2.311 179.886 177.584 -0.015 0.000 1.181 1719 A CA 2.523 54.556 52.037 -0.008 0.000 0.620 1719 A CB -0.678 18.321 19.000 -0.001 0.000 0.821 1719 A HN -0.441 7.584 8.150 0.005 0.128 0.443 1720 A N -1.040 121.772 122.820 -0.014 0.000 1.978 1720 A HA -0.280 nan 4.320 nan 0.000 0.220 1720 A C 1.818 179.378 177.584 -0.039 0.000 1.170 1720 A CA 2.962 54.981 52.037 -0.029 0.000 0.636 1720 A CB -0.452 18.534 19.000 -0.023 0.000 0.810 1720 A HN 0.695 8.727 8.150 -0.006 0.114 0.448 1721 R N -4.574 115.909 120.500 -0.027 0.000 2.276 1721 R HA -0.067 nan 4.340 nan 0.000 0.196 1721 R C -0.039 176.245 176.300 -0.027 0.000 0.961 1721 R CA 2.106 58.189 56.100 -0.029 0.000 1.024 1721 R CB 0.402 30.691 30.300 -0.018 0.000 0.940 1721 R HN -0.342 7.896 8.270 -0.018 0.021 0.480 1722 A N -1.689 121.117 122.820 -0.024 0.000 1.472 1722 A HA 0.158 nan 4.320 nan 0.000 0.214 1722 A C -1.399 176.173 177.584 -0.020 0.000 1.836 1722 A CA 0.736 52.761 52.037 -0.020 0.000 1.436 1722 A CB 1.512 20.503 19.000 -0.015 0.000 1.362 1722 A HN -0.169 7.790 8.150 -0.024 0.176 0.359 1723 E N 1.509 121.697 120.200 -0.020 0.000 1.795 1723 E HA -0.113 nan 4.350 nan 0.000 0.261 1723 E C 0.178 176.766 176.600 -0.020 0.000 1.238 1723 E CA -0.180 56.207 56.400 -0.022 0.000 1.001 1723 E CB -1.340 28.345 29.700 -0.026 0.000 1.065 1723 E HN -0.430 7.919 8.360 -0.018 0.000 0.418 1724 A N 5.224 128.034 122.820 -0.017 0.000 1.873 1724 A HA -0.292 nan 4.320 nan 0.000 0.215 1724 A C 1.143 178.729 177.584 0.004 0.000 1.186 1724 A CA 3.817 55.848 52.037 -0.010 0.000 0.616 1724 A CB -0.348 18.647 19.000 -0.007 0.000 0.823 1724 A HN -0.178 7.962 8.150 -0.017 0.000 0.442 1725 S N -3.290 112.408 115.700 -0.003 0.000 2.481 1725 S HA -0.273 nan 4.470 nan 0.000 0.231 1725 S C 1.535 176.127 174.600 -0.014 0.000 0.996 1725 S CA 2.756 60.960 58.200 0.007 0.000 0.942 1725 S CB -0.348 62.842 63.200 -0.016 0.000 0.768 1725 S HN 0.383 8.684 8.310 -0.014 0.000 0.520 1726 Q N 0.418 120.189 119.800 -0.048 0.000 2.349 1726 Q HA 0.011 nan 4.340 nan 0.000 0.209 1726 Q C 1.561 177.574 176.000 0.023 0.000 0.920 1726 Q CA 1.669 57.414 55.803 -0.097 0.000 0.901 1726 Q CB 0.418 29.096 28.738 -0.100 0.000 1.021 1726 Q HN -0.513 7.577 8.270 -0.035 0.159 0.519 1727 L N 0.921 122.160 121.223 0.026 0.000 2.013 1727 L HA -0.406 nan 4.340 nan 0.000 0.212 1727 L C 1.470 178.376 176.870 0.060 0.000 1.073 1727 L CA 3.586 58.444 54.840 0.031 0.000 0.753 1727 L CB -0.451 41.611 42.059 0.004 0.000 0.890 1727 L HN 0.155 8.292 8.230 0.007 0.097 0.432 1728 G N -4.290 104.562 108.800 0.086 0.000 2.469 1728 G HA2 -0.444 nan 3.960 nan 0.000 0.220 1728 G HA3 -0.444 nan 3.960 nan 0.000 0.220 1728 G C 0.965 175.906 174.900 0.068 0.000 1.136 1728 G CA 2.602 47.744 45.100 0.069 0.000 0.759 1728 G HN -0.219 8.123 8.290 0.087 0.000 0.562 1729 H N 1.250 120.308 119.070 -0.020 0.000 2.389 1729 H HA -0.137 nan 4.556 nan 0.000 0.299 1729 H C 2.533 177.850 175.328 -0.019 0.000 1.081 1729 H CA 3.779 59.815 56.048 -0.021 0.000 1.345 1729 H CB -0.260 29.491 29.762 -0.018 0.000 1.393 1729 H HN -0.476 7.933 8.280 0.401 0.111 0.520 1730 K N -0.898 119.571 120.400 0.116 0.000 2.057 1730 K HA -0.202 nan 4.320 nan 0.000 0.206 1730 K C 2.210 178.837 176.600 0.046 0.000 1.050 1730 K CA 2.338 58.666 56.287 0.069 0.000 0.935 1730 K CB -0.877 31.656 32.500 0.054 0.000 0.715 1730 K HN -0.658 7.569 8.250 0.128 0.099 0.439 1731 V N 0.291 120.220 119.914 0.026 0.000 2.332 1731 V HA -0.422 nan 4.120 nan 0.000 0.248 1731 V C 1.923 178.004 176.094 -0.021 0.000 1.055 1731 V CA 4.488 66.788 62.300 -0.000 0.000 1.038 1731 V CB -1.271 30.541 31.823 -0.018 0.000 0.651 1731 V HN 0.318 8.528 8.190 0.033 0.000 0.450 1732 S N -0.672 115.002 115.700 -0.043 0.000 2.374 1732 S HA -0.505 nan 4.470 nan 0.000 0.227 1732 S C 2.273 176.807 174.600 -0.111 0.000 1.037 1732 S CA 3.492 61.642 58.200 -0.083 0.000 1.024 1732 S CB -0.366 62.764 63.200 -0.116 0.000 0.861 1732 S HN -0.137 8.153 8.310 -0.035 0.000 0.456 1733 Q N 0.519 120.267 119.800 -0.086 0.000 2.046 1733 Q HA -0.300 nan 4.340 nan 0.000 0.200 1733 Q C 2.268 178.196 176.000 -0.120 0.000 0.975 1733 Q CA 2.679 58.388 55.803 -0.158 0.000 0.836 1733 Q CB 0.070 28.818 28.738 0.017 0.000 0.896 1733 Q HN -0.796 7.358 8.270 -0.035 0.095 0.428 1734 M N -0.123 119.529 119.600 0.087 0.000 2.117 1734 M HA -0.402 nan 4.480 nan 0.000 0.262 1734 M C 1.701 178.174 176.300 0.289 0.000 1.065 1734 M CA 3.304 58.763 55.300 0.265 0.000 1.114 1734 M CB 0.224 32.942 32.600 0.196 0.000 1.361 1734 M HN -0.010 8.318 8.290 0.063 0.000 0.408 1735 A N -3.117 119.758 122.820 0.092 0.000 1.930 1735 A HA -0.320 nan 4.320 nan 0.000 0.217 1735 A C 1.779 179.415 177.584 0.086 0.000 1.175 1735 A CA 2.949 55.029 52.037 0.071 0.000 0.627 1735 A CB -0.699 18.291 19.000 -0.017 0.000 0.815 1735 A HN -0.098 8.067 8.150 0.024 0.000 0.443 1736 Q N -2.107 117.659 119.800 -0.057 0.000 2.119 1736 Q HA -0.273 nan 4.340 nan 0.000 0.201 1736 Q C 2.607 178.566 176.000 -0.069 0.000 0.972 1736 Q CA 2.557 58.283 55.803 -0.129 0.000 0.847 1736 Q CB -0.267 28.300 28.738 -0.284 0.000 0.903 1736 Q HN -0.590 7.585 8.270 -0.123 0.021 0.433 1737 Y N -1.086 119.268 120.300 0.091 0.000 2.373 1737 Y HA -0.216 nan 4.550 nan 0.000 0.293 1737 Y C 1.738 177.614 175.900 -0.041 0.000 1.129 1737 Y CA 1.776 59.879 58.100 0.005 0.000 1.226 1737 Y CB -0.394 38.038 38.460 -0.047 0.000 1.000 1737 Y HN -0.569 7.623 8.280 -0.147 0.000 0.549 1738 F N -2.780 117.254 119.950 0.141 0.000 2.407 1738 F HA -0.307 nan 4.527 nan 0.000 0.299 1738 F C 1.661 177.496 175.800 0.058 0.000 1.097 1738 F CA 3.575 61.629 58.000 0.089 0.000 1.422 1738 F CB -0.213 38.826 39.000 0.065 0.000 1.067 1738 F HN -0.649 7.814 8.300 0.479 0.124 0.539 1739 E N 0.411 120.725 120.200 0.190 0.000 2.017 1739 E HA -0.200 nan 4.350 nan 0.000 0.193 1739 E C -1.052 175.595 176.600 0.079 0.000 0.997 1739 E CA 5.085 61.552 56.400 0.111 0.000 0.804 1739 E CB -1.702 28.038 29.700 0.067 0.000 0.757 1739 E HN -0.584 7.858 8.360 0.187 0.030 0.448 1740 P HA -0.200 nan 4.420 nan 0.000 0.218 1740 P C 1.552 178.870 177.300 0.031 0.000 1.148 1740 P CA 2.523 65.650 63.100 0.045 0.000 0.822 1740 P CB -0.516 31.214 31.700 0.049 0.000 0.784 1741 L N -2.469 118.763 121.223 0.015 0.000 2.012 1741 L HA -0.473 nan 4.340 nan 0.000 0.210 1741 L C 2.297 179.184 176.870 0.029 0.000 1.073 1741 L CA 3.488 58.317 54.840 -0.017 0.000 0.748 1741 L CB -0.501 41.485 42.059 -0.122 0.000 0.891 1741 L HN -0.453 7.777 8.230 0.022 0.013 0.431 1742 T N 2.148 116.744 114.554 0.070 0.000 2.622 1742 T HA -0.378 nan 4.350 nan 0.000 0.266 1742 T C 2.016 176.746 174.700 0.050 0.000 1.047 1742 T CA 5.053 67.198 62.100 0.075 0.000 1.159 1742 T CB -0.420 68.504 68.868 0.093 0.000 0.863 1742 T HN -0.127 8.168 8.240 0.093 0.000 0.422 1743 L N 0.147 121.396 121.223 0.044 0.000 2.012 1743 L HA -0.461 nan 4.340 nan 0.000 0.210 1743 L C 2.010 178.896 176.870 0.028 0.000 1.073 1743 L CA 3.403 58.263 54.840 0.033 0.000 0.748 1743 L CB -0.767 41.310 42.059 0.030 0.000 0.891 1743 L HN -0.103 8.157 8.230 0.050 0.000 0.431 1744 A N -1.695 121.140 122.820 0.025 0.000 1.902 1744 A HA -0.351 nan 4.320 nan 0.000 0.217 1744 A C 1.791 179.389 177.584 0.023 0.000 1.181 1744 A CA 3.101 55.151 52.037 0.021 0.000 0.623 1744 A CB -1.048 17.961 19.000 0.015 0.000 0.818 1744 A HN 0.774 8.817 8.150 0.026 0.123 0.443 1745 A N -1.475 121.360 122.820 0.025 0.000 1.898 1745 A HA -0.255 nan 4.320 nan 0.000 0.216 1745 A C 2.143 179.743 177.584 0.027 0.000 1.181 1745 A CA 3.246 55.299 52.037 0.026 0.000 0.620 1745 A CB -0.503 18.516 19.000 0.032 0.000 0.819 1745 A HN 0.209 8.264 8.150 0.026 0.111 0.442 1746 V N -1.647 118.285 119.914 0.029 0.000 2.490 1746 V HA -0.442 nan 4.120 nan 0.000 0.250 1746 V C 2.199 178.306 176.094 0.023 0.000 1.061 1746 V CA 3.993 66.309 62.300 0.027 0.000 1.064 1746 V CB -1.220 30.619 31.823 0.028 0.000 0.670 1746 V HN 0.506 8.715 8.190 0.032 0.000 0.461 1747 G N -0.997 107.817 108.800 0.022 0.000 2.480 1747 G HA2 -0.392 nan 3.960 nan 0.000 0.216 1747 G HA3 -0.392 nan 3.960 nan 0.000 0.216 1747 G C 0.570 175.482 174.900 0.021 0.000 1.200 1747 G CA 2.094 47.206 45.100 0.020 0.000 0.782 1747 G HN 0.152 8.270 8.290 0.024 0.186 0.554 1748 A N 1.459 124.293 122.820 0.022 0.000 1.940 1748 A HA -0.282 nan 4.320 nan 0.000 0.219 1748 A C 2.114 179.711 177.584 0.021 0.000 1.176 1748 A CA 2.797 54.847 52.037 0.022 0.000 0.631 1748 A CB -0.765 18.248 19.000 0.023 0.000 0.814 1748 A HN 0.228 8.285 8.150 0.023 0.107 0.446 1749 A N -0.453 122.379 122.820 0.021 0.000 1.859 1749 A HA -0.313 nan 4.320 nan 0.000 0.217 1749 A C 1.873 179.467 177.584 0.018 0.000 1.198 1749 A CA 2.913 54.961 52.037 0.020 0.000 0.629 1749 A CB -0.606 18.406 19.000 0.021 0.000 0.830 1749 A HN 0.236 8.206 8.150 0.022 0.193 0.446 1750 S N -3.012 112.698 115.700 0.017 0.000 2.470 1750 S HA -0.101 nan 4.470 nan 0.000 0.225 1750 S C 1.540 176.148 174.600 0.014 0.000 1.006 1750 S CA 1.757 59.965 58.200 0.014 0.000 0.934 1750 S CB 0.664 63.873 63.200 0.014 0.000 0.778 1750 S HN -0.606 7.715 8.310 0.018 0.000 0.517 1751 K N -0.163 120.247 120.400 0.016 0.000 2.168 1751 K HA 0.011 nan 4.320 nan 0.000 0.201 1751 K C 0.289 176.899 176.600 0.017 0.000 1.049 1751 K CA 1.009 57.305 56.287 0.016 0.000 0.974 1751 K CB 1.280 33.790 32.500 0.017 0.000 0.792 1751 K HN -0.354 7.770 8.250 0.017 0.137 0.463 1752 T N 1.789 116.355 114.554 0.020 0.000 2.869 1752 T HA 0.032 nan 4.350 nan 0.000 0.295 1752 T C -0.753 173.959 174.700 0.020 0.000 0.987 1752 T CA 1.500 63.614 62.100 0.024 0.000 1.109 1752 T CB 0.719 69.605 68.868 0.029 0.000 0.932 1752 T HN -0.023 8.108 8.240 0.020 0.120 0.518 1753 L N 3.773 125.006 121.223 0.017 0.000 3.584 1753 L HA 0.144 nan 4.340 nan 0.000 0.354 1753 L C -0.610 176.253 176.870 -0.012 0.000 1.345 1753 L CA 1.332 56.175 54.840 0.005 0.000 0.970 1753 L CB 0.308 42.367 42.059 -0.000 0.000 1.374 1753 L HN 0.150 8.392 8.230 0.020 0.000 0.612 1754 S N -0.072 115.628 115.700 -0.001 0.000 2.355 1754 S HA -0.051 nan 4.470 nan 0.000 0.216 1754 S C 0.058 174.554 174.600 -0.174 0.000 1.037 1754 S CA 1.787 59.952 58.200 -0.059 0.000 0.955 1754 S CB 0.316 63.533 63.200 0.029 0.000 0.877 1754 S HN 0.105 8.434 8.310 0.031 0.000 0.488 1755 H N 0.250 119.316 119.070 -0.007 0.000 2.651 1755 H HA 0.353 nan 4.556 nan 0.000 0.353 1755 H C -1.837 173.487 175.328 -0.006 0.000 1.178 1755 H CA -2.200 53.843 56.048 -0.008 0.000 1.224 1755 H CB 0.714 30.469 29.762 -0.012 0.000 1.702 1755 H HN -0.395 7.980 8.280 0.159 0.000 0.550 1756 P HA -0.070 nan 4.420 nan 0.000 0.239 1756 P C -0.001 177.333 177.300 0.057 0.000 1.184 1756 P CA 1.117 64.256 63.100 0.066 0.000 0.760 1756 P CB 0.176 31.909 31.700 0.054 0.000 0.884 1757 Q N -3.450 116.393 119.800 0.071 0.000 2.488 1757 Q HA -0.255 nan 4.340 nan 0.000 0.211 1757 Q C 1.439 177.456 176.000 0.027 0.000 0.967 1757 Q CA 1.986 57.808 55.803 0.032 0.000 0.926 1757 Q CB -1.373 27.368 28.738 0.005 0.000 0.992 1757 Q HN 0.227 8.476 8.270 0.123 0.095 0.506 1758 Q N 0.784 120.607 119.800 0.038 0.000 2.050 1758 Q HA -0.261 nan 4.340 nan 0.000 0.202 1758 Q C 2.002 178.015 176.000 0.023 0.000 0.980 1758 Q CA 3.219 59.040 55.803 0.029 0.000 0.840 1758 Q CB -0.135 28.621 28.738 0.030 0.000 0.898 1758 Q HN -0.540 7.681 8.270 0.052 0.080 0.424 1759 M N -3.330 116.283 119.600 0.022 0.000 2.541 1759 M HA 0.029 nan 4.480 nan 0.000 0.252 1759 M C 1.658 177.969 176.300 0.018 0.000 1.125 1759 M CA -0.226 55.085 55.300 0.019 0.000 1.091 1759 M CB -0.769 31.841 32.600 0.018 0.000 1.420 1759 M HN -0.641 7.664 8.290 0.025 0.000 0.486 1760 A N 0.343 123.173 122.820 0.017 0.000 1.898 1760 A HA -0.109 nan 4.320 nan 0.000 0.214 1760 A C 1.746 179.338 177.584 0.012 0.000 1.183 1760 A CA 2.978 55.023 52.037 0.013 0.000 0.622 1760 A CB -0.506 18.500 19.000 0.010 0.000 0.824 1760 A HN -0.377 7.616 8.150 0.019 0.169 0.444 1761 L N -4.432 116.797 121.223 0.010 0.000 2.217 1761 L HA -0.128 nan 4.340 nan 0.000 0.211 1761 L C 1.624 178.505 176.870 0.018 0.000 1.107 1761 L CA 2.937 57.782 54.840 0.009 0.000 0.783 1761 L CB -0.677 41.383 42.059 0.002 0.000 0.919 1761 L HN -0.259 7.978 8.230 0.010 0.000 0.442 1762 L N -1.214 120.021 121.223 0.021 0.000 2.141 1762 L HA -0.322 nan 4.340 nan 0.000 0.209 1762 L C 1.495 178.384 176.870 0.032 0.000 1.094 1762 L CA 3.031 57.887 54.840 0.027 0.000 0.763 1762 L CB -0.449 41.625 42.059 0.025 0.000 0.908 1762 L HN -0.573 7.642 8.230 0.019 0.026 0.437 1763 D N -3.092 117.324 120.400 0.028 0.000 2.213 1763 D HA -0.176 nan 4.640 nan 0.000 0.205 1763 D C 1.852 178.174 176.300 0.036 0.000 0.961 1763 D CA 3.044 57.062 54.000 0.030 0.000 0.853 1763 D CB 0.194 41.008 40.800 0.024 0.000 0.967 1763 D HN -0.595 7.671 8.370 0.024 0.118 0.496 1764 Q N -2.819 117.000 119.800 0.032 0.000 2.291 1764 Q HA -0.211 nan 4.340 nan 0.000 0.205 1764 Q C 1.392 177.423 176.000 0.052 0.000 0.970 1764 Q CA 2.448 58.272 55.803 0.035 0.000 0.876 1764 Q CB 0.156 28.907 28.738 0.022 0.000 0.935 1764 Q HN -0.342 7.856 8.270 0.026 0.088 0.455 1765 T N -0.582 114.005 114.554 0.055 0.000 3.044 1765 T HA 0.137 nan 4.350 nan 0.000 0.255 1765 T C 0.620 175.385 174.700 0.109 0.000 1.073 1765 T CA 2.347 64.495 62.100 0.079 0.000 1.125 1765 T CB 0.270 69.172 68.868 0.058 0.000 0.908 1765 T HN -0.452 7.778 8.240 0.045 0.036 0.480 1766 K N 2.128 122.575 120.400 0.078 0.000 2.025 1766 K HA -0.251 nan 4.320 nan 0.000 0.207 1766 K C 1.999 178.643 176.600 0.073 0.000 1.049 1766 K CA 3.522 59.853 56.287 0.073 0.000 0.933 1766 K CB -0.019 32.511 32.500 0.051 0.000 0.714 1766 K HN -0.426 7.764 8.250 0.062 0.098 0.438 1767 T N 1.493 116.086 114.554 0.065 0.000 3.055 1767 T HA -0.065 nan 4.350 nan 0.000 0.265 1767 T C 1.517 176.265 174.700 0.079 0.000 1.111 1767 T CA 3.613 65.748 62.100 0.058 0.000 1.118 1767 T CB -0.675 68.219 68.868 0.045 0.000 0.909 1767 T HN -0.132 8.144 8.240 0.060 0.000 0.501 1768 L N 1.153 122.447 121.223 0.119 0.000 2.131 1768 L HA -0.094 nan 4.340 nan 0.000 0.206 1768 L C 0.820 177.833 176.870 0.238 0.000 1.087 1768 L CA 2.541 57.494 54.840 0.188 0.000 0.767 1768 L CB -0.486 41.703 42.059 0.217 0.000 0.917 1768 L HN -0.388 7.744 8.230 0.115 0.167 0.441 1769 A N -2.020 120.924 122.820 0.207 0.000 2.016 1769 A HA -0.206 nan 4.320 nan 0.000 0.217 1769 A C 2.152 179.706 177.584 -0.049 0.000 1.162 1769 A CA 2.692 54.755 52.037 0.043 0.000 0.662 1769 A CB -0.702 18.373 19.000 0.126 0.000 0.812 1769 A HN -0.296 7.970 8.150 0.194 0.000 0.450 1770 E N -0.932 119.279 120.200 0.019 0.000 2.107 1770 E HA -0.309 nan 4.350 nan 0.000 0.191 1770 E C 2.321 178.927 176.600 0.011 0.000 0.982 1770 E CA 2.874 59.284 56.400 0.017 0.000 0.809 1770 E CB -0.166 29.552 29.700 0.030 0.000 0.756 1770 E HN -0.392 7.878 8.360 0.056 0.123 0.459 1771 S N -0.220 115.491 115.700 0.017 0.000 2.423 1771 S HA -0.213 nan 4.470 nan 0.000 0.231 1771 S C 1.248 175.840 174.600 -0.012 0.000 1.014 1771 S CA 3.326 61.538 58.200 0.021 0.000 0.965 1771 S CB -0.453 62.776 63.200 0.049 0.000 0.785 1771 S HN -0.296 7.950 8.310 0.037 0.086 0.495 1772 A N 1.126 123.886 122.820 -0.099 0.000 2.016 1772 A HA -0.050 nan 4.320 nan 0.000 0.217 1772 A C 1.492 178.984 177.584 -0.153 0.000 1.162 1772 A CA 2.439 54.341 52.037 -0.225 0.000 0.662 1772 A CB -0.665 17.916 19.000 -0.698 0.000 0.812 1772 A HN -0.569 7.381 8.150 -0.105 0.137 0.450 1773 L N -0.605 120.570 121.223 -0.080 0.000 2.044 1773 L HA -0.252 nan 4.340 nan 0.000 0.205 1773 L C 1.783 178.765 176.870 0.187 0.000 1.075 1773 L CA 2.992 57.842 54.840 0.017 0.000 0.747 1773 L CB -0.081 42.018 42.059 0.067 0.000 0.903 1773 L HN -0.501 7.534 8.230 -0.076 0.149 0.435 1774 Q N -1.444 118.453 119.800 0.162 0.000 2.224 1774 Q HA -0.252 nan 4.340 nan 0.000 0.203 1774 Q C 2.381 178.467 176.000 0.142 0.000 0.970 1774 Q CA 2.445 58.355 55.803 0.178 0.000 0.865 1774 Q CB -0.421 28.347 28.738 0.049 0.000 0.922 1774 Q HN -0.405 7.914 8.270 0.082 0.000 0.445 1775 L N -0.262 121.001 121.223 0.066 0.000 2.005 1775 L HA -0.223 nan 4.340 nan 0.000 0.207 1775 L C 1.432 178.316 176.870 0.024 0.000 1.072 1775 L CA 3.273 58.132 54.840 0.032 0.000 0.744 1775 L CB -0.494 41.563 42.059 -0.002 0.000 0.895 1775 L HN -0.523 7.594 8.230 0.038 0.136 0.433 1776 L N -3.722 117.493 121.223 -0.015 0.000 2.362 1776 L HA -0.410 nan 4.340 nan 0.000 0.219 1776 L C 2.580 179.410 176.870 -0.067 0.000 1.134 1776 L CA 2.573 57.374 54.840 -0.065 0.000 0.807 1776 L CB -0.791 41.192 42.059 -0.128 0.000 0.927 1776 L HN -0.481 7.731 8.230 -0.031 0.000 0.447 1777 Y N -0.653 119.630 120.300 -0.030 0.000 2.153 1777 Y HA -0.421 nan 4.550 nan 0.000 0.289 1777 Y C 2.198 178.086 175.900 -0.021 0.000 1.127 1777 Y CA 4.401 62.494 58.100 -0.013 0.000 1.131 1777 Y CB -0.222 38.235 38.460 -0.005 0.000 0.995 1777 Y HN -0.566 7.658 8.280 0.167 0.157 0.505 1778 T N -2.917 111.727 114.554 0.150 0.000 2.904 1778 T HA -0.316 nan 4.350 nan 0.000 0.267 1778 T C 1.783 176.473 174.700 -0.017 0.000 1.059 1778 T CA 3.434 65.570 62.100 0.060 0.000 1.137 1778 T CB -0.650 68.245 68.868 0.044 0.000 0.879 1778 T HN -0.414 7.924 8.240 0.163 0.000 0.467 1779 A N 1.592 124.398 122.820 -0.024 0.000 1.969 1779 A HA -0.229 nan 4.320 nan 0.000 0.218 1779 A C 1.728 179.234 177.584 -0.131 0.000 1.169 1779 A CA 2.915 54.912 52.037 -0.067 0.000 0.635 1779 A CB -0.937 18.036 19.000 -0.045 0.000 0.810 1779 A HN 0.075 8.214 8.150 0.005 0.014 0.445 1780 K N -2.390 117.937 120.400 -0.122 0.000 2.097 1780 K HA -0.304 nan 4.320 nan 0.000 0.205 1780 K C 1.306 177.603 176.600 -0.506 0.000 1.050 1780 K CA 2.886 59.070 56.287 -0.171 0.000 0.938 1780 K CB -0.169 32.303 32.500 -0.047 0.000 0.718 1780 K HN -0.557 7.532 8.250 -0.065 0.121 0.442 1781 E N -3.185 116.751 120.200 -0.441 0.000 2.028 1781 E HA -0.145 nan 4.350 nan 0.000 0.190 1781 E C 0.802 176.951 176.600 -0.752 0.000 0.984 1781 E CA 1.988 57.932 56.400 -0.759 0.000 0.800 1781 E CB 0.455 30.090 29.700 -0.108 0.000 0.758 1781 E HN -0.829 7.321 8.360 -0.182 0.101 0.448 1782 A N -4.050 118.563 122.820 -0.345 0.000 2.169 1782 A HA 0.105 nan 4.320 nan 0.000 0.212 1782 A C 0.695 178.157 177.584 -0.204 0.000 1.153 1782 A CA 0.151 52.062 52.037 -0.210 0.000 0.756 1782 A CB 0.573 19.512 19.000 -0.102 0.000 0.813 1782 A HN -0.123 7.879 8.150 -0.247 0.000 0.471 1783 G N -1.652 106.995 108.800 -0.255 0.000 2.178 1783 G HA2 -0.320 nan 3.960 nan 0.000 0.276 1783 G HA3 -0.320 nan 3.960 nan 0.000 0.276 1783 G C -0.288 174.546 174.900 -0.110 0.000 1.038 1783 G CA 1.216 46.221 45.100 -0.159 0.000 1.177 1783 G HN -0.616 7.399 8.290 -0.351 0.064 0.396 1784 G N 4.667 113.427 108.800 -0.068 0.000 2.184 1784 G HA2 -0.398 nan 3.960 nan 0.000 0.264 1784 G HA3 -0.398 nan 3.960 nan 0.000 0.264 1784 G C -0.941 173.942 174.900 -0.029 0.000 0.975 1784 G CA 0.209 45.287 45.100 -0.037 0.000 0.642 1784 G HN -0.309 7.942 8.290 -0.064 0.000 0.536 1785 N N 0.391 119.063 118.700 -0.046 0.000 2.609 1785 N HA 0.410 nan 4.740 nan 0.000 0.268 1785 N C -2.109 173.388 175.510 -0.022 0.000 1.106 1785 N CA -2.007 51.031 53.050 -0.019 0.000 0.823 1785 N CB 1.184 39.675 38.487 0.006 0.000 1.263 1785 N HN -0.051 8.087 8.380 -0.077 0.196 0.533 1786 P HA 0.004 nan 4.420 nan 0.000 0.229 1786 P C 0.529 177.833 177.300 0.006 0.000 1.160 1786 P CA 0.876 63.970 63.100 -0.010 0.000 0.777 1786 P CB 0.667 32.361 31.700 -0.010 0.000 0.814 1787 K N -0.648 119.764 120.400 0.021 0.000 1.980 1787 K HA -0.219 nan 4.320 nan 0.000 0.208 1787 K C 1.413 178.048 176.600 0.058 0.000 1.043 1787 K CA 2.591 58.899 56.287 0.034 0.000 0.938 1787 K CB -0.473 32.050 32.500 0.037 0.000 0.724 1787 K HN -0.609 7.768 8.250 0.020 -0.115 0.438 1788 Q N -2.304 117.549 119.800 0.088 0.000 2.265 1788 Q HA -0.036 nan 4.340 nan 0.000 0.217 1788 Q C -0.744 175.342 176.000 0.144 0.000 0.916 1788 Q CA 0.889 56.775 55.803 0.137 0.000 0.948 1788 Q CB -1.028 27.840 28.738 0.217 0.000 1.020 1788 Q HN 0.114 8.586 8.270 0.087 -0.149 0.462 1789 A N -2.890 119.980 122.820 0.083 0.000 2.709 1789 A HA 0.278 nan 4.320 nan 0.000 0.241 1789 A C -0.838 176.775 177.584 0.048 0.000 0.879 1789 A CA -0.537 51.537 52.037 0.061 0.000 1.120 1789 A CB 0.052 19.046 19.000 -0.009 0.000 1.226 1789 A HN -0.489 7.551 8.150 0.062 0.147 0.468 1790 A N 1.056 123.909 122.820 0.055 0.000 1.892 1790 A HA -0.355 nan 4.320 nan 0.000 0.218 1790 A C 0.744 178.288 177.584 -0.067 0.000 1.188 1790 A CA 2.951 54.980 52.037 -0.013 0.000 0.631 1790 A CB -0.674 18.313 19.000 -0.021 0.000 0.822 1790 A HN -0.399 7.800 8.150 0.082 0.000 0.447 1791 H N -4.408 114.673 119.070 0.018 0.000 2.512 1791 H HA 0.008 nan 4.556 nan 0.000 0.279 1791 H C 1.549 176.884 175.328 0.011 0.000 0.999 1791 H CA 2.922 58.978 56.048 0.014 0.000 1.283 1791 H CB -0.044 29.727 29.762 0.016 0.000 1.421 1791 H HN 0.153 8.578 8.280 0.241 0.000 0.554 1792 T N 3.655 118.281 114.554 0.121 0.000 2.881 1792 T HA -0.239 nan 4.350 nan 0.000 0.270 1792 T C 2.199 176.916 174.700 0.029 0.000 1.068 1792 T CA 3.838 65.977 62.100 0.065 0.000 1.131 1792 T CB -0.650 68.242 68.868 0.040 0.000 0.871 1792 T HN 0.158 8.359 8.240 0.133 0.118 0.479 1793 Q N -0.193 119.614 119.800 0.012 0.000 2.135 1793 Q HA -0.292 nan 4.340 nan 0.000 0.204 1793 Q C 2.533 178.532 176.000 -0.001 0.000 0.981 1793 Q CA 2.958 58.757 55.803 -0.006 0.000 0.856 1793 Q CB -0.825 27.898 28.738 -0.024 0.000 0.902 1793 Q HN 0.118 8.274 8.270 0.015 0.123 0.425 1794 E N -1.890 118.314 120.200 0.007 0.000 2.250 1794 E HA -0.075 nan 4.350 nan 0.000 0.192 1794 E C 1.680 178.295 176.600 0.026 0.000 0.986 1794 E CA 1.247 57.656 56.400 0.014 0.000 0.849 1794 E CB -0.253 29.458 29.700 0.018 0.000 0.797 1794 E HN -0.486 7.755 8.360 0.012 0.125 0.482 1795 A N -0.364 122.478 122.820 0.037 0.000 2.014 1795 A HA -0.119 nan 4.320 nan 0.000 0.218 1795 A C 2.074 179.672 177.584 0.024 0.000 1.163 1795 A CA 2.485 54.542 52.037 0.033 0.000 0.652 1795 A CB -0.438 18.586 19.000 0.040 0.000 0.808 1795 A HN -0.328 7.747 8.150 0.046 0.103 0.449 1796 L N -2.405 118.830 121.223 0.020 0.000 2.141 1796 L HA -0.220 nan 4.340 nan 0.000 0.209 1796 L C 1.530 178.409 176.870 0.016 0.000 1.094 1796 L CA 2.891 57.740 54.840 0.015 0.000 0.763 1796 L CB -0.077 41.985 42.059 0.005 0.000 0.908 1796 L HN 0.060 8.276 8.230 0.019 0.024 0.437 1797 E N -2.481 117.728 120.200 0.014 0.000 2.358 1797 E HA -0.222 nan 4.350 nan 0.000 0.195 1797 E C 2.394 179.004 176.600 0.017 0.000 1.010 1797 E CA 2.601 59.009 56.400 0.014 0.000 0.856 1797 E CB -0.804 28.903 29.700 0.010 0.000 0.795 1797 E HN -0.102 8.141 8.360 0.014 0.126 0.504 1798 E N -1.330 118.880 120.200 0.017 0.000 2.318 1798 E HA -0.080 nan 4.350 nan 0.000 0.193 1798 E C 0.831 177.442 176.600 0.019 0.000 0.998 1798 E CA 1.859 58.269 56.400 0.017 0.000 0.859 1798 E CB -0.234 29.475 29.700 0.015 0.000 0.812 1798 E HN -0.691 7.513 8.360 0.018 0.167 0.492 1799 A N -0.823 122.010 122.820 0.022 0.000 1.984 1799 A HA 0.048 nan 4.320 nan 0.000 0.214 1799 A C 1.641 179.244 177.584 0.031 0.000 1.173 1799 A CA 2.371 54.423 52.037 0.026 0.000 0.673 1799 A CB 0.051 19.070 19.000 0.031 0.000 0.830 1799 A HN -0.463 7.556 8.150 0.022 0.144 0.453 1800 V N -0.842 119.090 119.914 0.030 0.000 2.488 1800 V HA -0.268 nan 4.120 nan 0.000 0.246 1800 V C 1.390 177.505 176.094 0.036 0.000 1.046 1800 V CA 3.512 65.834 62.300 0.035 0.000 1.053 1800 V CB -0.239 31.603 31.823 0.031 0.000 0.679 1800 V HN -0.405 7.800 8.190 0.026 0.000 0.458 1801 Q N -2.104 117.713 119.800 0.029 0.000 2.311 1801 Q HA -0.189 nan 4.340 nan 0.000 0.203 1801 Q C 2.585 178.602 176.000 0.029 0.000 0.954 1801 Q CA 2.234 58.053 55.803 0.026 0.000 0.885 1801 Q CB -0.435 28.315 28.738 0.020 0.000 0.963 1801 Q HN -0.514 7.771 8.270 0.025 0.000 0.471 1802 M N -0.178 119.440 119.600 0.030 0.000 2.349 1802 M HA -0.203 nan 4.480 nan 0.000 0.266 1802 M C 1.451 177.778 176.300 0.045 0.000 1.076 1802 M CA 3.000 58.319 55.300 0.032 0.000 1.126 1802 M CB -0.061 32.555 32.600 0.027 0.000 1.392 1802 M HN -0.679 7.487 8.290 0.030 0.142 0.440 1803 M N -1.709 117.924 119.600 0.055 0.000 2.123 1803 M HA -0.315 nan 4.480 nan 0.000 0.263 1803 M C 1.958 178.304 176.300 0.077 0.000 1.069 1803 M CA 3.966 59.315 55.300 0.082 0.000 1.133 1803 M CB 0.043 32.702 32.600 0.097 0.000 1.356 1803 M HN -0.633 7.562 8.290 0.049 0.124 0.415 1804 T N -0.325 114.264 114.554 0.059 0.000 2.929 1804 T HA -0.300 nan 4.350 nan 0.000 0.271 1804 T C 1.563 176.284 174.700 0.036 0.000 1.085 1804 T CA 4.338 66.466 62.100 0.046 0.000 1.125 1804 T CB -0.878 68.012 68.868 0.036 0.000 0.874 1804 T HN -0.461 7.811 8.240 0.054 0.000 0.494 1805 E N 0.967 121.188 120.200 0.035 0.000 2.106 1805 E HA -0.265 nan 4.350 nan 0.000 0.192 1805 E C 1.462 178.080 176.600 0.030 0.000 0.984 1805 E CA 3.157 59.573 56.400 0.028 0.000 0.806 1805 E CB -0.187 29.529 29.700 0.026 0.000 0.750 1805 E HN -0.353 7.991 8.360 0.039 0.039 0.458 1806 A N -1.526 121.319 122.820 0.042 0.000 2.132 1806 A HA 0.029 nan 4.320 nan 0.000 0.213 1806 A C 2.192 179.799 177.584 0.040 0.000 1.154 1806 A CA 2.096 54.160 52.037 0.044 0.000 0.753 1806 A CB -0.112 18.926 19.000 0.063 0.000 0.826 1806 A HN -0.563 7.524 8.150 0.051 0.094 0.469 1807 V N 0.167 120.106 119.914 0.041 0.000 2.270 1807 V HA -0.494 nan 4.120 nan 0.000 0.245 1807 V C 1.987 178.087 176.094 0.009 0.000 1.043 1807 V CA 4.673 66.988 62.300 0.025 0.000 1.014 1807 V CB -0.608 31.234 31.823 0.031 0.000 0.645 1807 V HN -0.237 7.842 8.190 0.048 0.141 0.447 1808 E N -2.178 118.028 120.200 0.010 0.000 2.150 1808 E HA -0.396 nan 4.350 nan 0.000 0.193 1808 E C 2.306 178.905 176.600 -0.001 0.000 0.985 1808 E CA 3.042 59.443 56.400 0.002 0.000 0.814 1808 E CB -0.371 29.330 29.700 0.003 0.000 0.752 1808 E HN -0.252 8.118 8.360 0.017 0.000 0.466 1809 D N -0.978 119.424 120.400 0.004 0.000 2.234 1809 D HA -0.136 nan 4.640 nan 0.000 0.205 1809 D C 1.896 178.194 176.300 -0.004 0.000 0.962 1809 D CA 2.478 56.478 54.000 0.001 0.000 0.855 1809 D CB 0.185 40.989 40.800 0.007 0.000 0.951 1809 D HN -0.667 7.686 8.370 0.010 0.024 0.500 1810 L N -0.837 120.386 121.223 -0.001 0.000 2.095 1810 L HA -0.152 nan 4.340 nan 0.000 0.204 1810 L C 1.422 178.281 176.870 -0.018 0.000 1.080 1810 L CA 2.907 57.743 54.840 -0.007 0.000 0.759 1810 L CB 0.007 42.064 42.059 -0.003 0.000 0.914 1810 L HN -0.566 7.540 8.230 0.004 0.127 0.439 1811 T N 1.145 115.689 114.554 -0.016 0.000 2.803 1811 T HA -0.354 nan 4.350 nan 0.000 0.269 1811 T C 2.050 176.731 174.700 -0.032 0.000 1.052 1811 T CA 4.808 66.897 62.100 -0.018 0.000 1.136 1811 T CB -0.810 68.050 68.868 -0.013 0.000 0.864 1811 T HN -0.200 8.033 8.240 -0.012 0.000 0.467 1812 T N 3.190 117.725 114.554 -0.032 0.000 2.788 1812 T HA -0.215 nan 4.350 nan 0.000 0.268 1812 T C 1.913 176.576 174.700 -0.062 0.000 1.044 1812 T CA 4.790 66.866 62.100 -0.041 0.000 1.139 1812 T CB -0.502 68.348 68.868 -0.031 0.000 0.867 1812 T HN -0.215 7.985 8.240 -0.023 0.026 0.454 1813 T N 4.786 119.305 114.554 -0.059 0.000 2.942 1813 T HA -0.052 nan 4.350 nan 0.000 0.265 1813 T C 1.862 176.492 174.700 -0.117 0.000 1.062 1813 T CA 3.885 65.939 62.100 -0.075 0.000 1.139 1813 T CB -0.686 68.153 68.868 -0.048 0.000 0.883 1813 T HN -0.493 7.609 8.240 -0.043 0.111 0.468 1814 L N 1.408 122.563 121.223 -0.114 0.000 2.017 1814 L HA -0.514 nan 4.340 nan 0.000 0.208 1814 L C 1.669 178.281 176.870 -0.430 0.000 1.073 1814 L CA 3.608 58.334 54.840 -0.190 0.000 0.745 1814 L CB -0.509 41.523 42.059 -0.044 0.000 0.894 1814 L HN -0.226 7.876 8.230 -0.074 0.083 0.432 1815 N N -2.159 116.390 118.700 -0.252 0.000 2.188 1815 N HA -0.258 nan 4.740 nan 0.000 0.184 1815 N C 2.878 178.254 175.510 -0.223 0.000 1.018 1815 N CA 2.746 55.660 53.050 -0.228 0.000 0.858 1815 N CB 0.101 38.543 38.487 -0.076 0.000 0.989 1815 N HN -0.442 7.852 8.380 -0.143 0.000 0.426 1816 E N 0.236 120.327 120.200 -0.182 0.000 2.152 1816 E HA -0.150 nan 4.350 nan 0.000 0.192 1816 E C 1.674 178.161 176.600 -0.188 0.000 0.983 1816 E CA 1.886 58.190 56.400 -0.160 0.000 0.818 1816 E CB -0.656 28.959 29.700 -0.142 0.000 0.758 1816 E HN -0.666 7.598 8.360 -0.161 0.000 0.467 1817 A N -1.265 121.420 122.820 -0.225 0.000 2.131 1817 A HA -0.237 nan 4.320 nan 0.000 0.220 1817 A C 1.340 178.824 177.584 -0.166 0.000 1.158 1817 A CA 2.334 54.258 52.037 -0.189 0.000 0.665 1817 A CB -1.043 17.846 19.000 -0.185 0.000 0.795 1817 A HN 0.066 7.953 8.150 -0.246 0.116 0.460 1818 A N -1.358 121.329 122.820 -0.221 0.000 1.892 1818 A HA -0.279 nan 4.320 nan 0.000 0.218 1818 A C 1.776 179.343 177.584 -0.029 0.000 1.188 1818 A CA 2.897 54.889 52.037 -0.075 0.000 0.631 1818 A CB -0.516 18.462 19.000 -0.036 0.000 0.822 1818 A HN -0.352 7.558 8.150 -0.323 0.046 0.447 1819 S N -3.046 112.622 115.700 -0.053 0.000 2.505 1819 S HA 0.099 nan 4.470 nan 0.000 0.216 1819 S C 1.075 175.653 174.600 -0.037 0.000 1.018 1819 S CA 0.868 59.052 58.200 -0.027 0.000 0.911 1819 S CB 1.306 64.489 63.200 -0.029 0.000 0.818 1819 S HN -0.372 7.887 8.310 -0.085 0.000 0.497 1820 A N 0.240 122.994 122.820 -0.110 0.000 2.123 1820 A HA 0.078 nan 4.320 nan 0.000 0.214 1820 A C -0.485 177.106 177.584 0.012 0.000 1.152 1820 A CA 1.815 53.728 52.037 -0.207 0.000 0.728 1820 A CB 0.175 18.989 19.000 -0.311 0.000 0.814 1820 A HN 0.419 8.305 8.150 -0.122 0.191 0.464 1821 A N -3.376 119.452 122.820 0.013 0.000 2.048 1821 A HA 0.316 nan 4.320 nan 0.000 0.197 1821 A C 0.736 178.348 177.584 0.046 0.000 1.486 1821 A CA -0.065 52.000 52.037 0.047 0.000 1.029 1821 A CB 1.403 20.410 19.000 0.012 0.000 1.101 1821 A HN -0.140 7.852 8.150 -0.026 0.142 0.470 1822 G N 0.000 108.819 108.800 0.032 0.000 5.446 1822 G HA2 0.000 nan 3.960 nan 0.000 0.244 1822 G HA3 0.000 nan 3.960 nan 0.000 0.244 1822 G CA 0.000 45.122 45.100 0.037 0.000 0.502 1822 G HN 0.000 8.297 8.290 0.012 0.000 0.925