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 1y98_1_A DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAEFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTED NGFHAIGQMC EAPVVTREWV LDSVALYQCQ DATA SEQUENCE ELDTYLIPQI P 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1649 R C 0.000 176.381 176.300 0.136 0.000 0.893 1649 R CA 0.000 56.157 56.100 0.094 0.000 0.921 1649 R CB 0.000 30.351 30.300 0.086 0.000 0.687 1650 M N 1.290 120.972 119.600 0.135 0.000 2.151 1650 M HA 0.372 4.854 4.480 0.002 0.000 0.290 1650 M C -0.968 175.433 176.300 0.168 0.000 0.965 1650 M CA -0.605 54.807 55.300 0.187 0.000 0.930 1650 M CB 2.528 35.215 32.600 0.145 0.000 1.560 1650 M HN 0.362 nan 8.290 nan 0.000 0.438 1651 S N 5.174 121.003 115.700 0.215 0.000 2.526 1651 S HA 0.939 5.411 4.470 0.002 0.000 0.293 1651 S C -0.888 173.860 174.600 0.245 0.000 1.092 1651 S CA -0.746 57.568 58.200 0.190 0.000 0.980 1651 S CB 1.056 64.350 63.200 0.157 0.000 1.048 1651 S HN 0.745 nan 8.310 nan 0.000 0.483 1652 M N 3.177 122.914 119.600 0.229 0.000 2.664 1652 M HA 0.883 5.364 4.480 0.002 0.000 0.279 1652 M C -1.059 175.384 176.300 0.238 0.000 1.275 1652 M CA -1.050 54.407 55.300 0.263 0.000 0.829 1652 M CB 1.705 34.490 32.600 0.310 0.000 1.727 1652 M HN 0.412 nan 8.290 nan 0.000 0.459 1653 V N -0.882 119.173 119.914 0.234 0.000 3.167 1653 V HA 0.986 5.107 4.120 0.002 0.000 0.310 1653 V C -0.709 175.511 176.094 0.211 0.000 1.207 1653 V CA -0.660 61.768 62.300 0.214 0.000 1.059 1653 V CB 1.460 33.380 31.823 0.161 0.000 1.079 1653 V HN 1.154 nan 8.190 nan 0.000 0.446 1654 V N -2.105 117.912 119.914 0.172 0.000 3.040 1654 V HA 0.960 5.082 4.120 0.002 0.000 0.312 1654 V C -0.439 175.679 176.094 0.039 0.000 1.115 1654 V CA -0.296 62.083 62.300 0.131 0.000 0.998 1654 V CB 1.639 33.574 31.823 0.187 0.000 1.042 1654 V HN 1.385 nan 8.190 nan 0.000 0.433 1655 S N 1.282 116.989 115.700 0.010 0.000 2.614 1655 S HA 0.714 5.186 4.470 0.002 0.000 0.288 1655 S C 0.549 175.105 174.600 -0.073 0.000 1.137 1655 S CA 0.576 58.758 58.200 -0.029 0.000 0.992 1655 S CB 0.965 64.161 63.200 -0.006 0.000 1.026 1655 S HN 2.819 nan 8.310 nan 0.000 0.486 1656 G N 3.316 112.061 108.800 -0.093 0.000 2.176 1656 G HA2 -0.174 3.787 3.960 0.002 0.000 0.252 1656 G HA3 -0.174 3.787 3.960 0.002 0.000 0.252 1656 G C -0.193 174.618 174.900 -0.148 0.000 1.024 1656 G CA 0.422 45.458 45.100 -0.108 0.000 0.755 1656 G HN 0.660 nan 8.290 nan 0.000 0.507 1657 L N 0.693 121.813 121.223 -0.171 0.000 2.344 1657 L HA 0.656 4.998 4.340 0.002 0.000 0.272 1657 L C 1.366 178.134 176.870 -0.170 0.000 1.035 1657 L CA -0.343 54.358 54.840 -0.231 0.000 0.807 1657 L CB 1.432 43.356 42.059 -0.226 0.000 1.237 1657 L HN 0.372 nan 8.230 nan 0.000 0.442 1658 T N -2.155 112.305 114.554 -0.157 0.000 2.847 1658 T HA 0.286 4.637 4.350 0.002 0.000 0.279 1658 T C -2.006 172.669 174.700 -0.041 0.000 0.984 1658 T CA -1.715 60.329 62.100 -0.092 0.000 0.988 1658 T CB 1.372 70.197 68.868 -0.072 0.000 1.040 1658 T HN 0.309 nan 8.240 nan 0.000 0.528 1659 P HA -0.143 nan 4.420 nan 0.000 0.216 1659 P C 1.618 178.973 177.300 0.093 0.000 1.153 1659 P CA 1.097 64.234 63.100 0.062 0.000 0.858 1659 P CB 0.018 31.736 31.700 0.030 0.000 0.789 1660 E N 0.395 120.622 120.200 0.044 0.000 2.110 1660 E HA -0.202 4.150 4.350 0.002 0.000 0.193 1660 E C 1.815 178.455 176.600 0.066 0.000 0.988 1660 E CA 1.278 57.709 56.400 0.051 0.000 0.804 1660 E CB -0.999 28.722 29.700 0.035 0.000 0.745 1660 E HN 0.418 nan 8.360 nan 0.000 0.458 1661 E N 0.200 120.405 120.200 0.009 0.000 2.072 1661 E HA -0.103 4.248 4.350 0.002 0.000 0.191 1661 E C 1.761 178.405 176.600 0.073 0.000 0.985 1661 E CA 0.611 56.968 56.400 -0.073 0.000 0.801 1661 E CB -0.285 29.121 29.700 -0.490 0.000 0.750 1661 E HN 0.112 nan 8.360 nan 0.000 0.452 1662 F N 1.172 121.079 119.950 -0.072 0.000 2.192 1662 F HA -0.248 4.280 4.527 0.002 0.000 0.301 1662 F C 1.941 177.796 175.800 0.091 0.000 1.079 1662 F CA 1.248 59.249 58.000 0.002 0.000 1.303 1662 F CB -0.013 38.976 39.000 -0.018 0.000 1.024 1662 F HN 0.023 nan 8.300 nan 0.000 0.494 1663 M N -0.748 118.901 119.600 0.081 0.000 2.200 1663 M HA -0.107 4.375 4.480 0.002 0.000 0.265 1663 M C 2.388 178.740 176.300 0.087 0.000 1.066 1663 M CA 1.201 56.521 55.300 0.033 0.000 1.127 1663 M CB -1.448 31.185 32.600 0.056 0.000 1.379 1663 M HN 0.194 nan 8.290 nan 0.000 0.420 1664 L N -0.567 120.722 121.223 0.111 0.000 2.017 1664 L HA -0.185 4.156 4.340 0.002 0.000 0.208 1664 L C 2.482 179.417 176.870 0.108 0.000 1.073 1664 L CA 0.875 55.779 54.840 0.107 0.000 0.745 1664 L CB -0.765 41.372 42.059 0.130 0.000 0.894 1664 L HN 0.037 nan 8.230 nan 0.000 0.432 1665 V N -1.139 118.859 119.914 0.139 0.000 2.392 1665 V HA -0.354 3.767 4.120 0.002 0.000 0.249 1665 V C 2.176 178.343 176.094 0.121 0.000 1.059 1665 V CA 1.940 64.321 62.300 0.134 0.000 1.051 1665 V CB -0.852 31.075 31.823 0.174 0.000 0.658 1665 V HN 0.395 nan 8.190 nan 0.000 0.455 1666 Y N 1.312 121.518 120.300 -0.157 0.000 2.089 1666 Y HA -0.240 4.311 4.550 0.002 0.000 0.282 1666 Y C 2.729 178.581 175.900 -0.080 0.000 1.139 1666 Y CA 2.265 60.248 58.100 -0.195 0.000 1.123 1666 Y CB -0.410 37.863 38.460 -0.312 0.000 0.980 1666 Y HN 0.060 nan 8.280 nan 0.000 0.493 1667 K N -0.263 120.113 120.400 -0.040 0.000 2.113 1667 K HA -0.276 4.046 4.320 0.002 0.000 0.208 1667 K C 2.249 178.762 176.600 -0.145 0.000 1.047 1667 K CA 2.023 58.244 56.287 -0.109 0.000 0.928 1667 K CB -0.854 31.647 32.500 0.002 0.000 0.716 1667 K HN 0.441 nan 8.250 nan 0.000 0.446 1668 F N 1.073 120.897 119.950 -0.211 0.000 2.113 1668 F HA -0.119 4.410 4.527 0.002 0.000 0.297 1668 F C 2.093 177.766 175.800 -0.211 0.000 1.103 1668 F CA 1.679 59.554 58.000 -0.208 0.000 1.248 1668 F CB -0.499 38.372 39.000 -0.214 0.000 0.999 1668 F HN 0.063 nan 8.300 nan 0.000 0.475 1669 A N 0.586 123.259 122.820 -0.245 0.000 1.969 1669 A HA -0.138 4.183 4.320 0.002 0.000 0.218 1669 A C 2.391 179.739 177.584 -0.393 0.000 1.169 1669 A CA 1.452 53.294 52.037 -0.326 0.000 0.635 1669 A CB -0.827 18.093 19.000 -0.133 0.000 0.810 1669 A HN 0.478 nan 8.150 nan 0.000 0.445 1670 R N -0.213 119.998 120.500 -0.483 0.000 2.073 1670 R HA -0.178 4.163 4.340 0.002 0.000 0.234 1670 R C 2.302 178.365 176.300 -0.396 0.000 1.134 1670 R CA 1.973 57.803 56.100 -0.450 0.000 0.952 1670 R CB -0.231 29.747 30.300 -0.538 0.000 0.850 1670 R HN 0.529 nan 8.270 nan 0.000 0.433 1671 K N -0.559 119.540 120.400 -0.502 0.000 2.063 1671 K HA -0.158 4.163 4.320 0.002 0.000 0.208 1671 K C 1.061 177.107 176.600 -0.924 0.000 1.048 1671 K CA 1.580 57.461 56.287 -0.677 0.000 0.928 1671 K CB 0.021 32.079 32.500 -0.737 0.000 0.713 1671 K HN 0.361 nan 8.250 nan 0.000 0.442 1672 H N -0.575 118.109 119.070 -0.643 0.000 2.505 1672 H HA 0.111 4.668 4.556 0.002 0.000 0.289 1672 H C -0.625 174.465 175.328 -0.397 0.000 1.052 1672 H CA 0.310 55.990 56.048 -0.614 0.000 1.156 1672 H CB -0.169 29.187 29.762 -0.677 0.000 1.507 1672 H HN 0.429 nan 8.280 nan 0.000 0.548 1673 H N -0.304 118.651 119.070 -0.193 0.000 2.756 1673 H HA -0.128 4.430 4.556 0.002 0.000 0.315 1673 H C -0.360 174.909 175.328 -0.097 0.000 1.210 1673 H CA 0.055 56.025 56.048 -0.130 0.000 1.150 1673 H CB -1.818 27.892 29.762 -0.086 0.000 1.463 1673 H HN 0.324 nan 8.280 nan 0.000 0.427 1674 I N 0.920 121.470 120.570 -0.033 0.000 2.441 1674 I HA 0.180 4.351 4.170 0.002 0.000 0.295 1674 I C 0.767 176.893 176.117 0.016 0.000 0.994 1674 I CA -0.495 60.797 61.300 -0.012 0.000 1.144 1674 I CB 1.819 39.784 38.000 -0.059 0.000 1.314 1674 I HN 0.091 nan 8.210 nan 0.000 0.445 1675 T N 6.605 121.195 114.554 0.060 0.000 2.869 1675 T HA 0.431 4.782 4.350 0.002 0.000 0.295 1675 T C -0.546 174.221 174.700 0.113 0.000 0.987 1675 T CA -0.131 62.016 62.100 0.078 0.000 1.109 1675 T CB 0.904 69.823 68.868 0.086 0.000 0.932 1675 T HN 0.246 nan 8.240 nan 0.000 0.518 1676 L N 3.859 125.160 121.223 0.130 0.000 2.409 1676 L HA 0.731 5.073 4.340 0.002 0.000 0.272 1676 L C -0.123 176.867 176.870 0.200 0.000 0.980 1676 L CA -0.153 54.794 54.840 0.178 0.000 0.826 1676 L CB 1.919 44.083 42.059 0.174 0.000 1.268 1676 L HN 0.845 nan 8.230 nan 0.000 0.407 1677 T N -0.030 114.653 114.554 0.215 0.000 2.865 1677 T HA 0.486 4.838 4.350 0.002 0.000 0.294 1677 T C 0.325 175.143 174.700 0.197 0.000 1.119 1677 T CA -0.777 61.436 62.100 0.188 0.000 1.007 1677 T CB 1.303 70.257 68.868 0.144 0.000 1.225 1677 T HN 0.515 nan 8.240 nan 0.000 0.515 1678 N N 0.051 118.838 118.700 0.145 0.000 2.250 1678 N HA 0.138 4.879 4.740 0.002 0.000 0.181 1678 N C 0.230 175.789 175.510 0.082 0.000 1.017 1678 N CA 0.673 53.779 53.050 0.092 0.000 0.866 1678 N CB -0.138 38.380 38.487 0.052 0.000 0.985 1678 N HN 0.542 nan 8.380 nan 0.000 0.429 1679 L N 1.263 122.542 121.223 0.093 0.000 2.329 1679 L HA 0.453 4.794 4.340 0.002 0.000 0.279 1679 L C 0.053 177.000 176.870 0.129 0.000 1.014 1679 L CA -0.805 54.093 54.840 0.097 0.000 0.814 1679 L CB 2.432 44.537 42.059 0.077 0.000 1.257 1679 L HN -0.028 nan 8.230 nan 0.000 0.424 1680 I N 2.448 123.112 120.570 0.157 0.000 2.588 1680 I HA 0.165 4.336 4.170 0.002 0.000 0.283 1680 I C 0.598 176.873 176.117 0.263 0.000 1.119 1680 I CA 0.560 61.977 61.300 0.195 0.000 1.419 1680 I CB 0.963 39.076 38.000 0.188 0.000 1.394 1680 I HN 0.855 nan 8.210 nan 0.000 0.562 1681 T N 1.889 116.598 114.554 0.258 0.000 2.645 1681 T HA 0.431 4.782 4.350 0.002 0.000 0.273 1681 T C 0.633 175.547 174.700 0.357 0.000 0.960 1681 T CA -0.561 61.714 62.100 0.291 0.000 1.051 1681 T CB 0.978 69.928 68.868 0.137 0.000 1.366 1681 T HN 0.501 nan 8.240 nan 0.000 0.536 1682 E N 0.501 120.891 120.200 0.318 0.000 2.152 1682 E HA 0.031 4.383 4.350 0.002 0.000 0.192 1682 E C 1.750 178.440 176.600 0.149 0.000 0.983 1682 E CA 0.966 57.524 56.400 0.264 0.000 0.818 1682 E CB -0.462 29.371 29.700 0.222 0.000 0.758 1682 E HN 0.703 nan 8.360 nan 0.000 0.467 1683 E N 0.443 120.721 120.200 0.130 0.000 2.274 1683 E HA 0.001 4.352 4.350 0.002 0.000 0.194 1683 E C 0.120 176.790 176.600 0.115 0.000 0.996 1683 E CA 0.592 57.054 56.400 0.104 0.000 0.840 1683 E CB -0.356 29.399 29.700 0.091 0.000 0.772 1683 E HN 0.065 nan 8.360 nan 0.000 0.491 1684 T N 0.495 115.128 114.554 0.132 0.000 2.933 1684 T HA 0.026 4.377 4.350 0.002 0.000 0.306 1684 T C 1.246 176.014 174.700 0.114 0.000 1.045 1684 T CA 1.059 63.243 62.100 0.140 0.000 1.143 1684 T CB 0.815 69.767 68.868 0.141 0.000 1.003 1684 T HN 0.354 nan 8.240 nan 0.000 0.540 1685 T N -0.443 114.208 114.554 0.161 0.000 2.959 1685 T HA 0.202 4.553 4.350 0.002 0.000 0.254 1685 T C 0.207 174.898 174.700 -0.014 0.000 1.003 1685 T CA -0.051 62.106 62.100 0.094 0.000 0.950 1685 T CB 0.115 69.097 68.868 0.191 0.000 1.090 1685 T HN 0.630 nan 8.240 nan 0.000 0.503 1686 H N -0.282 118.880 119.070 0.153 0.000 2.768 1686 H HA 0.760 5.317 4.556 0.002 0.000 0.371 1686 H C -1.395 174.014 175.328 0.136 0.000 1.151 1686 H CA -0.724 55.420 56.048 0.160 0.000 1.165 1686 H CB 2.324 32.182 29.762 0.161 0.000 1.722 1686 H HN 0.025 nan 8.280 nan 0.000 0.543 1687 V N 2.886 122.936 119.914 0.226 0.000 2.483 1687 V HA 0.264 4.385 4.120 0.002 0.000 0.297 1687 V C -0.644 175.557 176.094 0.179 0.000 1.027 1687 V CA -0.799 61.606 62.300 0.175 0.000 0.855 1687 V CB 1.864 33.751 31.823 0.105 0.000 0.995 1687 V HN 0.513 nan 8.190 nan 0.000 0.424 1688 V N 6.144 126.170 119.914 0.187 0.000 2.318 1688 V HA 0.416 4.537 4.120 0.002 0.000 0.271 1688 V C 0.132 176.296 176.094 0.116 0.000 1.030 1688 V CA -0.369 62.038 62.300 0.178 0.000 0.844 1688 V CB 1.245 33.206 31.823 0.229 0.000 1.015 1688 V HN 0.718 nan 8.190 nan 0.000 0.460 1689 M N 3.990 123.646 119.600 0.094 0.000 2.188 1689 M HA 0.404 4.886 4.480 0.002 0.000 0.357 1689 M C -0.033 176.276 176.300 0.016 0.000 1.204 1689 M CA -1.176 54.146 55.300 0.036 0.000 1.095 1689 M CB 0.861 33.477 32.600 0.027 0.000 1.604 1689 M HN 0.445 nan 8.290 nan 0.000 0.464 1690 K N 3.098 123.463 120.400 -0.058 0.000 2.491 1690 K HA 0.098 4.419 4.320 0.002 0.000 0.279 1690 K C -0.115 176.467 176.600 -0.030 0.000 1.026 1690 K CA 0.528 56.761 56.287 -0.089 0.000 1.070 1690 K CB 0.190 32.609 32.500 -0.134 0.000 0.887 1690 K HN 0.910 nan 8.250 nan 0.000 0.481 1691 T N 0.316 114.882 114.554 0.020 0.000 2.804 1691 T HA 0.527 4.878 4.350 0.002 0.000 0.290 1691 T C -0.661 174.158 174.700 0.199 0.000 1.099 1691 T CA -0.793 61.383 62.100 0.126 0.000 1.011 1691 T CB 1.069 70.109 68.868 0.286 0.000 1.291 1691 T HN 0.548 nan 8.240 nan 0.000 0.523 1692 D N -0.093 120.459 120.400 0.254 0.000 2.529 1692 D HA 0.560 5.201 4.640 0.002 0.000 0.273 1692 D C 1.727 178.284 176.300 0.429 0.000 1.197 1692 D CA -0.307 53.868 54.000 0.291 0.000 1.070 1692 D CB 0.181 41.066 40.800 0.142 0.000 1.134 1692 D HN 0.736 nan 8.370 nan 0.000 0.590 1693 A N -0.513 122.444 122.820 0.229 0.000 2.084 1693 A HA -0.193 4.129 4.320 0.002 0.000 0.221 1693 A C 1.227 178.617 177.584 -0.323 0.000 1.161 1693 A CA 1.732 53.734 52.037 -0.059 0.000 0.653 1693 A CB -0.773 18.149 19.000 -0.130 0.000 0.802 1693 A HN 0.669 nan 8.150 nan 0.000 0.457 1694 E N -2.214 117.842 120.200 -0.240 0.000 2.869 1694 E HA 0.349 4.700 4.350 0.002 0.000 0.207 1694 E C -0.692 175.767 176.600 -0.235 0.000 0.986 1694 E CA -0.782 55.313 56.400 -0.508 0.000 1.131 1694 E CB -0.191 29.334 29.700 -0.291 0.000 1.098 1694 E HN 0.270 nan 8.360 nan 0.000 0.459 1695 F N -0.822 119.217 119.950 0.149 0.000 2.893 1695 F HA -0.189 4.340 4.527 0.002 0.000 0.287 1695 F C -0.317 175.526 175.800 0.072 0.000 0.766 1695 F CA -0.111 57.979 58.000 0.151 0.000 1.362 1695 F CB -2.418 36.662 39.000 0.133 0.000 1.518 1695 F HN 0.031 nan 8.300 nan 0.000 0.417 1696 V N 0.983 121.019 119.914 0.203 0.000 2.370 1696 V HA 0.556 4.677 4.120 0.002 0.000 0.279 1696 V C 0.738 176.857 176.094 0.042 0.000 1.029 1696 V CA -0.590 61.757 62.300 0.079 0.000 0.870 1696 V CB 1.490 33.334 31.823 0.034 0.000 0.984 1696 V HN 0.516 nan 8.190 nan 0.000 0.451 1697 C N 2.896 122.163 119.300 -0.055 0.000 2.564 1697 C HA 0.746 5.208 4.460 0.002 0.000 0.381 1697 C C 0.120 174.964 174.990 -0.243 0.000 1.297 1697 C CA -0.976 57.953 59.018 -0.148 0.000 1.846 1697 C CB 1.058 28.651 27.740 -0.246 0.000 2.198 1697 C HN 0.826 nan 8.230 nan 0.000 0.507 1698 E N 0.154 120.199 120.200 -0.258 0.000 2.314 1698 E HA 0.287 4.638 4.350 0.002 0.000 0.262 1698 E C -0.431 175.867 176.600 -0.503 0.000 1.093 1698 E CA -0.399 55.841 56.400 -0.268 0.000 0.908 1698 E CB 0.647 30.254 29.700 -0.155 0.000 1.091 1698 E HN 0.504 nan 8.360 nan 0.000 0.425 1699 R N 1.621 121.892 120.500 -0.382 0.000 2.248 1699 R HA 0.129 4.470 4.340 0.002 0.000 0.337 1699 R C 0.023 176.179 176.300 -0.240 0.000 1.085 1699 R CA -0.022 55.823 56.100 -0.425 0.000 0.934 1699 R CB 0.141 30.380 30.300 -0.101 0.000 1.034 1699 R HN 0.505 nan 8.270 nan 0.000 0.465 1700 T N -0.663 113.727 114.554 -0.272 0.000 2.932 1700 T HA 0.159 4.510 4.350 0.002 0.000 0.289 1700 T C 1.101 175.815 174.700 0.023 0.000 1.039 1700 T CA -1.019 61.043 62.100 -0.063 0.000 1.024 1700 T CB 1.452 70.299 68.868 -0.036 0.000 1.090 1700 T HN 0.322 nan 8.240 nan 0.000 0.496 1701 L N 1.475 122.818 121.223 0.201 0.000 2.034 1701 L HA -0.149 4.192 4.340 0.002 0.000 0.217 1701 L C 2.393 179.376 176.870 0.189 0.000 1.077 1701 L CA 2.004 57.013 54.840 0.281 0.000 0.769 1701 L CB -0.944 41.228 42.059 0.188 0.000 0.890 1701 L HN 0.827 nan 8.230 nan 0.000 0.435 1702 K N -2.172 118.295 120.400 0.111 0.000 2.148 1702 K HA -0.212 4.109 4.320 0.002 0.000 0.204 1702 K C 2.064 178.700 176.600 0.060 0.000 1.050 1702 K CA 1.474 57.811 56.287 0.084 0.000 0.942 1702 K CB -0.492 32.055 32.500 0.078 0.000 0.724 1702 K HN 0.377 nan 8.250 nan 0.000 0.446 1703 Y N 1.438 121.656 120.300 -0.137 0.000 2.030 1703 Y HA -0.315 4.236 4.550 0.002 0.000 0.274 1703 Y C 1.843 177.617 175.900 -0.211 0.000 1.153 1703 Y CA 1.532 59.493 58.100 -0.231 0.000 1.115 1703 Y CB -0.721 37.487 38.460 -0.421 0.000 0.969 1703 Y HN -0.103 nan 8.280 nan 0.000 0.488 1704 F N 0.129 120.051 119.950 -0.046 0.000 2.063 1704 F HA -0.325 4.203 4.527 0.002 0.000 0.298 1704 F C 2.491 178.158 175.800 -0.223 0.000 1.105 1704 F CA 1.877 59.767 58.000 -0.183 0.000 1.215 1704 F CB -1.318 37.637 39.000 -0.076 0.000 0.972 1704 F HN 0.112 nan 8.300 nan 0.000 0.483 1705 L N -1.090 120.138 121.223 0.007 0.000 2.240 1705 L HA -0.017 4.324 4.340 0.002 0.000 0.211 1705 L C 2.610 179.342 176.870 -0.231 0.000 1.106 1705 L CA 1.049 55.787 54.840 -0.169 0.000 0.793 1705 L CB -1.156 40.808 42.059 -0.159 0.000 0.927 1705 L HN 0.276 nan 8.230 nan 0.000 0.446 1706 G N 0.027 108.732 108.800 -0.157 0.000 2.430 1706 G HA2 -0.108 3.853 3.960 0.002 0.000 0.216 1706 G HA3 -0.108 3.853 3.960 0.002 0.000 0.216 1706 G C 1.567 176.321 174.900 -0.244 0.000 1.146 1706 G CA 0.174 45.175 45.100 -0.165 0.000 0.793 1706 G HN 0.198 nan 8.290 nan 0.000 0.537 1707 I N 1.369 121.767 120.570 -0.287 0.000 2.133 1707 I HA -0.111 4.060 4.170 0.002 0.000 0.238 1707 I C 3.301 179.220 176.117 -0.331 0.000 1.074 1707 I CA 0.946 62.043 61.300 -0.339 0.000 1.342 1707 I CB -0.318 37.465 38.000 -0.362 0.000 1.053 1707 I HN 0.206 nan 8.210 nan 0.000 0.404 1708 A N 0.789 123.462 122.820 -0.245 0.000 1.940 1708 A HA -0.245 4.077 4.320 0.002 0.000 0.221 1708 A C 2.144 179.559 177.584 -0.282 0.000 1.190 1708 A CA 2.283 54.185 52.037 -0.224 0.000 0.647 1708 A CB -1.488 17.364 19.000 -0.247 0.000 0.821 1708 A HN 0.540 nan 8.150 nan 0.000 0.457 1709 G N -2.098 106.512 108.800 -0.317 0.000 3.383 1709 G HA2 0.412 4.373 3.960 0.002 0.000 0.251 1709 G HA3 0.412 4.373 3.960 0.002 0.000 0.251 1709 G C 1.044 175.777 174.900 -0.279 0.000 1.203 1709 G CA 0.480 45.412 45.100 -0.280 0.000 0.852 1709 G HN 1.602 nan 8.290 nan 0.000 0.531 1710 G N 0.493 109.075 108.800 -0.363 0.000 2.321 1710 G HA2 -0.308 3.653 3.960 0.002 0.000 0.287 1710 G HA3 -0.308 3.653 3.960 0.002 0.000 0.287 1710 G C 0.509 175.152 174.900 -0.428 0.000 1.018 1710 G CA 0.666 45.513 45.100 -0.422 0.000 0.855 1710 G HN 0.610 nan 8.290 nan 0.000 0.507 1711 K N -1.621 118.557 120.400 -0.370 0.000 2.127 1711 K HA 0.380 4.701 4.320 0.002 0.000 0.240 1711 K C -0.061 176.278 176.600 -0.434 0.000 1.024 1711 K CA -0.892 55.186 56.287 -0.349 0.000 0.918 1711 K CB 0.928 33.315 32.500 -0.189 0.000 1.108 1711 K HN 0.181 nan 8.250 nan 0.000 0.485 1712 W N 1.393 122.459 121.300 -0.390 0.000 2.546 1712 W HA 0.148 4.810 4.660 0.002 0.000 0.323 1712 W C -0.479 175.892 176.519 -0.247 0.000 1.272 1712 W CA -0.568 56.525 57.345 -0.419 0.000 1.404 1712 W CB 0.559 29.566 29.460 -0.755 0.000 1.411 1712 W HN 0.055 nan 8.180 nan 0.000 0.480 1713 V N 7.025 126.977 119.914 0.064 0.000 2.304 1713 V HA 0.249 4.370 4.120 0.002 0.000 0.269 1713 V C 0.148 176.296 176.094 0.089 0.000 1.036 1713 V CA -0.771 61.568 62.300 0.066 0.000 0.840 1713 V CB -0.095 31.736 31.823 0.013 0.000 1.036 1713 V HN 0.304 nan 8.190 nan 0.000 0.466 1714 V N 1.920 121.875 119.914 0.068 0.000 2.960 1714 V HA 0.732 4.853 4.120 0.002 0.000 0.315 1714 V C 0.167 176.279 176.094 0.030 0.000 1.087 1714 V CA -0.701 61.590 62.300 -0.015 0.000 0.982 1714 V CB 2.007 33.699 31.823 -0.219 0.000 1.039 1714 V HN 0.566 nan 8.190 nan 0.000 0.437 1715 S N 0.657 116.341 115.700 -0.027 0.000 2.572 1715 S HA 0.204 4.675 4.470 0.002 0.000 0.279 1715 S C 0.575 175.215 174.600 0.066 0.000 1.341 1715 S CA 0.020 58.240 58.200 0.034 0.000 1.043 1715 S CB 0.084 63.294 63.200 0.017 0.000 0.887 1715 S HN 1.000 nan 8.310 nan 0.000 0.516 1716 Y N 4.711 124.940 120.300 -0.119 0.000 2.365 1716 Y HA -0.165 4.386 4.550 0.002 0.000 0.287 1716 Y C 1.099 176.829 175.900 -0.284 0.000 1.162 1716 Y CA 1.602 59.571 58.100 -0.219 0.000 1.260 1716 Y CB -0.522 37.766 38.460 -0.286 0.000 0.976 1716 Y HN 0.775 nan 8.280 nan 0.000 0.548 1717 F N -1.731 118.135 119.950 -0.141 0.000 2.269 1717 F HA -0.168 4.361 4.527 0.002 0.000 0.301 1717 F C 2.074 177.431 175.800 -0.738 0.000 1.082 1717 F CA 1.195 59.041 58.000 -0.256 0.000 1.360 1717 F CB -1.202 37.944 39.000 0.243 0.000 1.041 1717 F HN 0.266 nan 8.300 nan 0.000 0.512 1718 W N 0.718 121.475 121.300 -0.904 0.000 2.338 1718 W HA -0.213 4.448 4.660 0.002 0.000 0.304 1718 W C 2.134 178.030 176.519 -1.038 0.000 1.212 1718 W CA 1.944 58.475 57.345 -1.357 0.000 1.264 1718 W CB -0.812 28.241 29.460 -0.679 0.000 1.142 1718 W HN -0.169 nan 8.180 nan 0.000 0.512 1719 V N 0.892 120.210 119.914 -0.993 0.000 2.229 1719 V HA -0.336 3.785 4.120 0.002 0.000 0.243 1719 V C 2.656 178.186 176.094 -0.940 0.000 1.042 1719 V CA 3.148 64.628 62.300 -1.366 0.000 1.000 1719 V CB -1.750 29.451 31.823 -1.038 0.000 0.637 1719 V HN 0.382 nan 8.190 nan 0.000 0.446 1720 T N -1.858 112.215 114.554 -0.802 0.000 2.803 1720 T HA -0.316 4.035 4.350 0.002 0.000 0.269 1720 T C 1.766 176.281 174.700 -0.308 0.000 1.052 1720 T CA 2.045 63.846 62.100 -0.498 0.000 1.136 1720 T CB -0.260 68.367 68.868 -0.402 0.000 0.864 1720 T HN 0.401 nan 8.240 nan 0.000 0.467 1721 Q N 0.813 120.405 119.800 -0.346 0.000 2.062 1721 Q HA 0.136 4.477 4.340 0.002 0.000 0.196 1721 Q C 2.695 178.565 176.000 -0.217 0.000 0.967 1721 Q CA 1.323 57.006 55.803 -0.200 0.000 0.832 1721 Q CB -0.404 28.266 28.738 -0.113 0.000 0.899 1721 Q HN 0.529 nan 8.270 nan 0.000 0.442 1722 S N 0.044 115.513 115.700 -0.386 0.000 2.420 1722 S HA -0.160 4.312 4.470 0.002 0.000 0.237 1722 S C 1.704 176.247 174.600 -0.094 0.000 1.023 1722 S CA 1.100 59.151 58.200 -0.249 0.000 0.991 1722 S CB -0.253 62.728 63.200 -0.366 0.000 0.792 1722 S HN 0.333 nan 8.310 nan 0.000 0.488 1723 I N 0.795 121.280 120.570 -0.142 0.000 2.235 1723 I HA -0.114 4.057 4.170 0.002 0.000 0.241 1723 I C 2.483 178.567 176.117 -0.055 0.000 1.085 1723 I CA 0.958 62.222 61.300 -0.060 0.000 1.378 1723 I CB -0.240 37.711 38.000 -0.083 0.000 1.076 1723 I HN 0.176 nan 8.210 nan 0.000 0.415 1724 K N 1.176 121.534 120.400 -0.071 0.000 2.113 1724 K HA -0.224 4.097 4.320 0.002 0.000 0.208 1724 K C 1.202 177.788 176.600 -0.023 0.000 1.047 1724 K CA 1.723 57.986 56.287 -0.039 0.000 0.928 1724 K CB 0.005 32.487 32.500 -0.029 0.000 0.716 1724 K HN 0.381 nan 8.250 nan 0.000 0.446 1725 E N 0.087 120.273 120.200 -0.024 0.000 2.419 1725 E HA 0.068 4.419 4.350 0.002 0.000 0.190 1725 E C -0.579 176.019 176.600 -0.003 0.000 1.040 1725 E CA -0.200 56.197 56.400 -0.005 0.000 0.900 1725 E CB 0.300 30.007 29.700 0.011 0.000 1.054 1725 E HN 0.209 nan 8.360 nan 0.000 0.462 1726 R N 1.092 121.586 120.500 -0.009 0.000 3.591 1726 R HA -0.256 4.086 4.340 0.002 0.000 0.268 1726 R C -0.289 176.019 176.300 0.013 0.000 1.102 1726 R CA 1.277 57.371 56.100 -0.010 0.000 0.732 1726 R CB -2.023 28.264 30.300 -0.022 0.000 1.117 1726 R HN 0.300 nan 8.270 nan 0.000 0.472 1727 K N -1.547 118.878 120.400 0.042 0.000 2.607 1727 K HA 0.342 4.663 4.320 0.002 0.000 0.287 1727 K C -0.900 175.697 176.600 -0.004 0.000 0.996 1727 K CA -1.102 55.229 56.287 0.072 0.000 0.876 1727 K CB 1.140 33.660 32.500 0.034 0.000 1.496 1727 K HN -0.002 nan 8.250 nan 0.000 0.415 1728 M N 3.998 123.498 119.600 -0.167 0.000 2.266 1728 M HA 0.177 4.658 4.480 0.002 0.000 0.340 1728 M C -0.788 175.465 176.300 -0.079 0.000 1.486 1728 M CA -0.515 54.560 55.300 -0.374 0.000 1.209 1728 M CB -0.001 32.156 32.600 -0.738 0.000 1.714 1728 M HN 0.565 nan 8.290 nan 0.000 0.459 1729 L N 3.539 124.757 121.223 -0.007 0.000 2.444 1729 L HA 0.105 4.446 4.340 0.002 0.000 0.251 1729 L C 0.966 178.112 176.870 0.459 0.000 1.247 1729 L CA -0.125 54.855 54.840 0.233 0.000 0.825 1729 L CB 0.024 42.282 42.059 0.331 0.000 1.129 1729 L HN 0.679 nan 8.230 nan 0.000 0.527 1730 N N -0.140 118.796 118.700 0.392 0.000 2.456 1730 N HA 0.058 4.799 4.740 0.002 0.000 0.288 1730 N C 0.281 175.821 175.510 0.050 0.000 1.059 1730 N CA -0.289 52.888 53.050 0.211 0.000 0.946 1730 N CB 1.761 40.347 38.487 0.165 0.000 1.150 1730 N HN 0.484 nan 8.380 nan 0.000 0.479 1731 E N 1.456 121.359 120.200 -0.495 0.000 2.106 1731 E HA -0.136 4.215 4.350 0.002 0.000 0.192 1731 E C 1.082 177.317 176.600 -0.610 0.000 0.984 1731 E CA 1.509 57.260 56.400 -1.083 0.000 0.806 1731 E CB -0.213 28.142 29.700 -2.242 0.000 0.750 1731 E HN 0.670 nan 8.360 nan 0.000 0.458 1732 H N 0.520 119.385 119.070 -0.341 0.000 2.390 1732 H HA -0.114 4.443 4.556 0.002 0.000 0.298 1732 H C 1.197 176.488 175.328 -0.062 0.000 1.106 1732 H CA 1.591 57.631 56.048 -0.014 0.000 1.297 1732 H CB 0.010 29.801 29.762 0.048 0.000 1.375 1732 H HN 0.151 nan 8.280 nan 0.000 0.509 1733 D N -0.444 119.945 120.400 -0.017 0.000 2.317 1733 D HA -0.063 4.579 4.640 0.002 0.000 0.211 1733 D C 0.599 176.537 176.300 -0.602 0.000 0.966 1733 D CA 0.817 54.662 54.000 -0.259 0.000 0.876 1733 D CB 0.078 40.665 40.800 -0.356 0.000 0.927 1733 D HN 0.410 nan 8.370 nan 0.000 0.519 1734 F N 0.522 120.355 119.950 -0.196 0.000 2.706 1734 F HA 0.170 4.699 4.527 0.002 0.000 0.313 1734 F C 0.802 176.254 175.800 -0.581 0.000 1.096 1734 F CA -0.633 57.045 58.000 -0.536 0.000 1.219 1734 F CB 0.283 39.085 39.000 -0.329 0.000 1.051 1734 F HN -0.289 nan 8.300 nan 0.000 0.568 1735 E N 2.635 122.747 120.200 -0.147 0.000 2.606 1735 E HA 0.071 4.422 4.350 0.002 0.000 0.248 1735 E C 0.293 176.899 176.600 0.010 0.000 1.005 1735 E CA -0.330 56.068 56.400 -0.004 0.000 0.946 1735 E CB 0.656 30.440 29.700 0.140 0.000 0.928 1735 E HN 0.162 nan 8.360 nan 0.000 0.494 1736 V N 4.155 124.091 119.914 0.036 0.000 2.928 1736 V HA -0.050 4.071 4.120 0.002 0.000 0.307 1736 V C 0.570 176.744 176.094 0.133 0.000 1.105 1736 V CA 0.608 62.983 62.300 0.124 0.000 1.223 1736 V CB 1.028 32.945 31.823 0.156 0.000 0.930 1736 V HN 0.873 nan 8.190 nan 0.000 0.499 1737 R N 3.543 124.122 120.500 0.131 0.000 2.419 1737 R HA 0.507 4.848 4.340 0.002 0.000 0.235 1737 R C 0.640 176.815 176.300 -0.209 0.000 0.899 1737 R CA 0.409 56.530 56.100 0.034 0.000 1.048 1737 R CB 1.195 31.558 30.300 0.104 0.000 1.182 1737 R HN 1.033 nan 8.270 nan 0.000 0.544 1738 G N 0.799 109.472 108.800 -0.212 0.000 2.349 1738 G HA2 0.280 4.241 3.960 0.002 0.000 0.294 1738 G HA3 0.280 4.241 3.960 0.002 0.000 0.294 1738 G C -2.136 172.714 174.900 -0.083 0.000 1.380 1738 G CA -0.681 44.149 45.100 -0.450 0.000 0.811 1738 G HN 0.130 nan 8.290 nan 0.000 0.519 1739 D N -2.743 117.673 120.400 0.026 0.000 2.610 1739 D HA 0.481 5.122 4.640 0.002 0.000 0.271 1739 D C 1.113 177.430 176.300 0.029 0.000 1.174 1739 D CA 0.027 54.024 54.000 -0.006 0.000 0.949 1739 D CB 1.410 42.188 40.800 -0.036 0.000 1.430 1739 D HN 1.087 nan 8.370 nan 0.000 0.467 1740 V N -1.524 118.385 119.914 -0.008 0.000 3.217 1740 V HA 0.043 4.165 4.120 0.002 0.000 0.264 1740 V C 1.021 177.150 176.094 0.058 0.000 1.135 1740 V CA 0.927 63.239 62.300 0.020 0.000 1.142 1740 V CB -0.603 31.221 31.823 0.003 0.000 0.754 1740 V HN 0.506 nan 8.190 nan 0.000 0.484 1741 V N 0.385 120.353 119.914 0.090 0.000 2.690 1741 V HA 0.171 4.293 4.120 0.002 0.000 0.240 1741 V C 1.965 178.149 176.094 0.150 0.000 1.078 1741 V CA 1.275 63.646 62.300 0.118 0.000 1.102 1741 V CB -0.518 31.387 31.823 0.137 0.000 0.800 1741 V HN 0.505 nan 8.190 nan 0.000 0.479 1742 N N 0.552 119.378 118.700 0.210 0.000 2.280 1742 N HA 0.307 5.049 4.740 0.002 0.000 0.192 1742 N C 0.700 176.398 175.510 0.313 0.000 1.109 1742 N CA 1.079 54.271 53.050 0.236 0.000 0.855 1742 N CB 1.192 39.796 38.487 0.195 0.000 0.974 1742 N HN 0.566 nan 8.380 nan 0.000 0.482 1743 G N 0.627 109.572 108.800 0.241 0.000 2.576 1743 G HA2 -0.150 3.811 3.960 0.002 0.000 0.686 1743 G HA3 -0.150 3.811 3.960 0.002 0.000 0.686 1743 G C 0.172 175.113 174.900 0.069 0.000 1.242 1743 G CA -0.788 44.415 45.100 0.172 0.000 0.819 1743 G HN 0.185 nan 8.290 nan 0.000 0.655 1744 R N 0.203 120.711 120.500 0.014 0.000 2.200 1744 R HA 0.100 4.441 4.340 0.002 0.000 0.208 1744 R C 1.021 177.263 176.300 -0.098 0.000 1.033 1744 R CA 0.959 57.035 56.100 -0.041 0.000 1.000 1744 R CB 0.132 30.424 30.300 -0.012 0.000 0.906 1744 R HN 0.409 nan 8.270 nan 0.000 0.462 1745 N N 0.311 118.968 118.700 -0.072 0.000 2.299 1745 N HA 0.006 4.747 4.740 0.002 0.000 0.246 1745 N C 0.332 175.840 175.510 -0.004 0.000 1.254 1745 N CA 0.117 53.140 53.050 -0.045 0.000 0.879 1745 N CB 0.794 39.282 38.487 0.001 0.000 1.214 1745 N HN 0.411 nan 8.380 nan 0.000 0.510 1746 H N 0.655 119.765 119.070 0.067 0.000 2.436 1746 H HA 0.122 4.679 4.556 0.002 0.000 0.294 1746 H C 0.216 175.575 175.328 0.052 0.000 1.048 1746 H CA 1.065 57.148 56.048 0.058 0.000 1.353 1746 H CB -0.002 29.799 29.762 0.064 0.000 1.414 1746 H HN -0.022 nan 8.280 nan 0.000 0.536 1747 Q N -0.102 119.818 119.800 0.200 0.000 2.493 1747 Q HA -0.194 4.147 4.340 0.002 0.000 0.278 1747 Q C 1.481 177.607 176.000 0.209 0.000 1.216 1747 Q CA 0.278 56.184 55.803 0.170 0.000 0.875 1747 Q CB -2.052 26.741 28.738 0.092 0.000 1.262 1747 Q HN 0.769 nan 8.270 nan 0.000 0.468 1748 G N 1.584 110.626 108.800 0.403 0.000 2.599 1748 G HA2 -0.257 3.704 3.960 0.002 0.000 0.219 1748 G HA3 -0.257 3.704 3.960 0.002 0.000 0.219 1748 G C -0.899 173.976 174.900 -0.042 0.000 1.193 1748 G CA 1.578 46.752 45.100 0.123 0.000 0.778 1748 G HN 0.379 nan 8.290 nan 0.000 0.589 1749 P HA -0.166 nan 4.420 nan 0.000 0.217 1749 P C 1.883 179.050 177.300 -0.222 0.000 1.162 1749 P CA 1.866 64.871 63.100 -0.159 0.000 0.901 1749 P CB -0.113 31.552 31.700 -0.057 0.000 0.793 1750 K N -0.243 120.083 120.400 -0.123 0.000 1.991 1750 K HA -0.192 4.130 4.320 0.002 0.000 0.212 1750 K C 2.200 178.708 176.600 -0.155 0.000 1.049 1750 K CA 1.516 57.723 56.287 -0.133 0.000 0.932 1750 K CB -0.299 32.184 32.500 -0.029 0.000 0.717 1750 K HN -0.053 nan 8.250 nan 0.000 0.441 1751 R N 0.151 120.601 120.500 -0.082 0.000 2.136 1751 R HA -0.201 4.140 4.340 0.002 0.000 0.242 1751 R C 2.371 178.540 176.300 -0.217 0.000 1.131 1751 R CA 1.730 57.800 56.100 -0.049 0.000 0.937 1751 R CB -1.057 29.295 30.300 0.087 0.000 0.863 1751 R HN 0.306 nan 8.270 nan 0.000 0.435 1752 A N 1.347 123.859 122.820 -0.513 0.000 1.930 1752 A HA -0.157 4.164 4.320 0.002 0.000 0.217 1752 A C 2.342 179.530 177.584 -0.660 0.000 1.175 1752 A CA 1.398 52.766 52.037 -1.115 0.000 0.627 1752 A CB -0.508 17.673 19.000 -1.365 0.000 0.815 1752 A HN 0.313 nan 8.150 nan 0.000 0.443 1753 R N -0.173 120.022 120.500 -0.508 0.000 2.091 1753 R HA -0.192 4.149 4.340 0.002 0.000 0.238 1753 R C 2.008 178.090 176.300 -0.363 0.000 1.136 1753 R CA 2.074 57.878 56.100 -0.495 0.000 0.959 1753 R CB -0.205 29.729 30.300 -0.610 0.000 0.856 1753 R HN 0.699 nan 8.270 nan 0.000 0.437 1754 E N -0.423 119.615 120.200 -0.270 0.000 2.033 1754 E HA -0.025 4.326 4.350 0.002 0.000 0.189 1754 E C 0.928 177.449 176.600 -0.132 0.000 0.979 1754 E CA 1.220 57.519 56.400 -0.167 0.000 0.802 1754 E CB 0.205 29.843 29.700 -0.103 0.000 0.763 1754 E HN 0.184 nan 8.360 nan 0.000 0.449 1755 S N 2.363 117.993 115.700 -0.117 0.000 3.120 1755 S HA 0.013 4.484 4.470 0.002 0.000 0.259 1755 S C 0.894 175.478 174.600 -0.027 0.000 1.191 1755 S CA -0.045 58.141 58.200 -0.024 0.000 1.257 1755 S CB -0.088 63.177 63.200 0.108 0.000 0.964 1755 S HN 0.154 nan 8.310 nan 0.000 0.473 1756 Q N 1.595 121.342 119.800 -0.088 0.000 2.515 1756 Q HA -0.060 4.282 4.340 0.002 0.000 0.212 1756 Q C 1.007 176.990 176.000 -0.028 0.000 0.970 1756 Q CA 0.757 56.511 55.803 -0.081 0.000 0.941 1756 Q CB -0.047 28.620 28.738 -0.118 0.000 0.998 1756 Q HN 0.769 nan 8.270 nan 0.000 0.518 1757 D N -0.275 120.118 120.400 -0.011 0.000 2.628 1757 D HA -0.020 4.621 4.640 0.002 0.000 0.258 1757 D C 0.448 176.758 176.300 0.017 0.000 1.165 1757 D CA -0.242 53.760 54.000 0.003 0.000 0.991 1757 D CB -0.315 40.485 40.800 -0.001 0.000 1.104 1757 D HN -0.021 nan 8.370 nan 0.000 0.438 1758 R N 2.028 122.539 120.500 0.017 0.000 3.400 1758 R HA 0.043 4.385 4.340 0.002 0.000 0.194 1758 R C 0.155 176.471 176.300 0.028 0.000 1.676 1758 R CA 0.234 56.344 56.100 0.016 0.000 1.105 1758 R CB -0.722 29.585 30.300 0.011 0.000 1.241 1758 R HN 0.238 nan 8.270 nan 0.000 0.643 1759 K N 2.556 122.965 120.400 0.016 0.000 2.267 1759 K HA 0.075 4.396 4.320 0.002 0.000 0.282 1759 K C 1.773 178.284 176.600 -0.149 0.000 1.078 1759 K CA -0.316 55.981 56.287 0.016 0.000 0.903 1759 K CB 0.599 33.123 32.500 0.040 0.000 1.111 1759 K HN 0.376 nan 8.250 nan 0.000 0.475 1760 I N 1.146 121.430 120.570 -0.478 0.000 2.290 1760 I HA -0.254 3.917 4.170 0.002 0.000 0.253 1760 I C 0.325 176.216 176.117 -0.376 0.000 1.112 1760 I CA 1.524 62.428 61.300 -0.661 0.000 1.377 1760 I CB -0.249 37.002 38.000 -1.248 0.000 1.060 1760 I HN 0.407 nan 8.210 nan 0.000 0.428 1761 F N 1.635 121.511 119.950 -0.123 0.000 2.647 1761 F HA 0.407 4.935 4.527 0.002 0.000 0.300 1761 F C 0.971 176.783 175.800 0.020 0.000 1.106 1761 F CA -1.371 56.615 58.000 -0.023 0.000 1.313 1761 F CB -0.878 38.118 39.000 -0.007 0.000 1.007 1761 F HN -0.118 nan 8.300 nan 0.000 0.536 1762 R N 0.280 120.866 120.500 0.143 0.000 2.474 1762 R HA 0.040 4.381 4.340 0.002 0.000 0.275 1762 R C 1.549 177.927 176.300 0.130 0.000 0.945 1762 R CA 1.141 57.306 56.100 0.110 0.000 1.115 1762 R CB -0.298 30.043 30.300 0.067 0.000 0.874 1762 R HN 0.527 nan 8.270 nan 0.000 0.421 1763 G N 2.481 111.347 108.800 0.109 0.000 2.337 1763 G HA2 -0.287 3.674 3.960 0.002 0.000 0.290 1763 G HA3 -0.287 3.674 3.960 0.002 0.000 0.290 1763 G C 0.109 175.084 174.900 0.125 0.000 1.003 1763 G CA 0.194 45.355 45.100 0.101 0.000 0.825 1763 G HN 0.329 nan 8.290 nan 0.000 0.509 1764 L N -0.961 120.349 121.223 0.146 0.000 2.352 1764 L HA 0.703 5.044 4.340 0.002 0.000 0.269 1764 L C 0.367 177.308 176.870 0.118 0.000 1.034 1764 L CA -0.579 54.342 54.840 0.136 0.000 0.806 1764 L CB 1.898 44.042 42.059 0.142 0.000 1.244 1764 L HN 0.328 nan 8.230 nan 0.000 0.447 1765 E N 1.970 122.244 120.200 0.125 0.000 2.316 1765 E HA 0.453 4.805 4.350 0.002 0.000 0.254 1765 E C -1.449 175.305 176.600 0.257 0.000 0.902 1765 E CA -0.333 56.175 56.400 0.180 0.000 0.801 1765 E CB 1.442 31.284 29.700 0.237 0.000 1.270 1765 E HN 0.425 nan 8.360 nan 0.000 0.414 1766 I N 2.759 123.429 120.570 0.167 0.000 2.525 1766 I HA 0.414 4.585 4.170 0.002 0.000 0.301 1766 I C -0.550 175.648 176.117 0.136 0.000 0.992 1766 I CA -1.002 60.390 61.300 0.152 0.000 1.162 1766 I CB 1.864 39.880 38.000 0.027 0.000 1.332 1766 I HN 0.536 nan 8.210 nan 0.000 0.458 1767 C N 5.817 125.224 119.300 0.177 0.000 2.346 1767 C HA 0.474 4.935 4.460 0.002 0.000 0.326 1767 C C 0.006 175.117 174.990 0.202 0.000 1.224 1767 C CA -0.690 58.390 59.018 0.102 0.000 1.408 1767 C CB -0.554 27.172 27.740 -0.023 0.000 2.089 1767 C HN 0.876 nan 8.230 nan 0.000 0.456 1768 C N 6.043 125.458 119.300 0.191 0.000 2.305 1768 C HA 0.158 4.619 4.460 0.002 0.000 0.378 1768 C C 0.054 175.328 174.990 0.475 0.000 1.047 1768 C CA -0.364 58.847 59.018 0.322 0.000 1.385 1768 C CB -2.174 25.630 27.740 0.107 0.000 1.825 1768 C HN 0.842 nan 8.230 nan 0.000 0.508 1769 Y N 3.108 123.602 120.300 0.323 0.000 2.620 1769 Y HA 0.383 4.934 4.550 0.002 0.000 0.352 1769 Y C 1.225 177.180 175.900 0.092 0.000 1.140 1769 Y CA 0.159 58.385 58.100 0.211 0.000 1.529 1769 Y CB -0.243 38.352 38.460 0.224 0.000 1.321 1769 Y HN 0.800 nan 8.280 nan 0.000 0.501 1770 G N 7.242 115.913 108.800 -0.215 0.000 2.771 1770 G HA2 0.187 4.148 3.960 0.002 0.000 0.242 1770 G HA3 0.187 4.148 3.960 0.002 0.000 0.242 1770 G C -2.539 171.835 174.900 -0.877 0.000 1.233 1770 G CA -0.887 43.925 45.100 -0.480 0.000 0.858 1770 G HN 0.530 nan 8.290 nan 0.000 0.591 1771 P HA 0.610 nan 4.420 nan 0.000 0.285 1771 P C -1.359 175.363 177.300 -0.965 0.000 1.280 1771 P CA -0.626 62.023 63.100 -0.753 0.000 0.862 1771 P CB 1.544 32.885 31.700 -0.598 0.000 1.153 1772 F N -1.086 118.796 119.950 -0.113 0.000 2.578 1772 F HA 0.369 4.897 4.527 0.002 0.000 0.311 1772 F C 0.838 176.617 175.800 -0.035 0.000 1.094 1772 F CA -0.476 57.492 58.000 -0.052 0.000 0.923 1772 F CB 1.831 40.814 39.000 -0.028 0.000 1.230 1772 F HN 0.190 nan 8.300 nan 0.000 0.450 1773 T N -1.528 113.122 114.554 0.160 0.000 2.889 1773 T HA 0.312 4.663 4.350 0.002 0.000 0.291 1773 T C 0.099 174.867 174.700 0.113 0.000 0.995 1773 T CA -0.391 61.770 62.100 0.102 0.000 1.092 1773 T CB 0.555 69.466 68.868 0.073 0.000 0.954 1773 T HN 0.778 nan 8.240 nan 0.000 0.506 1774 N N 0.155 118.905 118.700 0.083 0.000 2.776 1774 N HA -0.176 4.565 4.740 0.002 0.000 0.250 1774 N C -0.468 175.090 175.510 0.080 0.000 1.112 1774 N CA 0.809 53.904 53.050 0.076 0.000 0.733 1774 N CB -1.249 37.286 38.487 0.080 0.000 1.097 1774 N HN 0.911 nan 8.380 nan 0.000 0.558 1775 M N -0.542 119.106 119.600 0.080 0.000 2.528 1775 M HA 0.201 4.682 4.480 0.002 0.000 0.173 1775 M C -2.866 173.472 176.300 0.063 0.000 0.930 1775 M CA -1.041 54.296 55.300 0.063 0.000 0.802 1775 M CB 1.354 33.973 32.600 0.032 0.000 2.774 1775 M HN -0.251 nan 8.290 nan 0.000 0.391 1776 P HA 0.119 nan 4.420 nan 0.000 0.265 1776 P C 0.422 177.738 177.300 0.027 0.000 1.193 1776 P CA 0.221 63.353 63.100 0.054 0.000 0.765 1776 P CB 0.646 32.371 31.700 0.041 0.000 0.823 1777 T N 1.516 116.107 114.554 0.063 0.000 2.649 1777 T HA -0.225 4.126 4.350 0.002 0.000 0.268 1777 T C 1.244 175.933 174.700 -0.019 0.000 1.036 1777 T CA 2.221 64.332 62.100 0.019 0.000 1.157 1777 T CB -0.766 68.186 68.868 0.140 0.000 0.861 1777 T HN 0.637 nan 8.240 nan 0.000 0.445 1778 D N 0.770 121.182 120.400 0.021 0.000 2.309 1778 D HA -0.133 4.508 4.640 0.002 0.000 0.212 1778 D C 1.902 178.256 176.300 0.091 0.000 0.968 1778 D CA 0.670 54.692 54.000 0.035 0.000 0.882 1778 D CB -0.208 40.598 40.800 0.011 0.000 0.918 1778 D HN 0.303 nan 8.370 nan 0.000 0.503 1779 Q N 0.362 120.215 119.800 0.088 0.000 2.062 1779 Q HA -0.008 4.333 4.340 0.002 0.000 0.196 1779 Q C 2.440 178.493 176.000 0.087 0.000 0.967 1779 Q CA 0.263 56.169 55.803 0.170 0.000 0.832 1779 Q CB -0.790 28.029 28.738 0.136 0.000 0.899 1779 Q HN 0.291 nan 8.270 nan 0.000 0.442 1780 L N 1.810 122.996 121.223 -0.061 0.000 2.013 1780 L HA -0.224 4.117 4.340 0.002 0.000 0.212 1780 L C 1.962 178.788 176.870 -0.073 0.000 1.073 1780 L CA 1.923 56.661 54.840 -0.170 0.000 0.753 1780 L CB -0.499 41.304 42.059 -0.427 0.000 0.890 1780 L HN 0.240 nan 8.230 nan 0.000 0.432 1781 E N -1.765 118.427 120.200 -0.014 0.000 2.051 1781 E HA -0.291 4.060 4.350 0.002 0.000 0.192 1781 E C 1.910 178.605 176.600 0.159 0.000 0.991 1781 E CA 1.447 57.879 56.400 0.052 0.000 0.799 1781 E CB -0.555 29.179 29.700 0.056 0.000 0.748 1781 E HN 0.640 nan 8.360 nan 0.000 0.449 1782 W N 1.782 123.067 121.300 -0.024 0.000 2.338 1782 W HA -0.181 4.480 4.660 0.002 0.000 0.304 1782 W C 2.143 178.667 176.519 0.008 0.000 1.212 1782 W CA 1.366 58.708 57.345 -0.004 0.000 1.264 1782 W CB -0.526 28.932 29.460 -0.003 0.000 1.142 1782 W HN 0.002 nan 8.180 nan 0.000 0.512 1783 M N 0.308 119.903 119.600 -0.009 0.000 2.065 1783 M HA -0.255 4.227 4.480 0.002 0.000 0.259 1783 M C 2.190 178.469 176.300 -0.035 0.000 1.071 1783 M CA 3.273 58.487 55.300 -0.143 0.000 1.109 1783 M CB -0.927 31.604 32.600 -0.115 0.000 1.313 1783 M HN -0.041 nan 8.290 nan 0.000 0.408 1784 V N -1.024 118.915 119.914 0.041 0.000 2.332 1784 V HA -0.292 3.829 4.120 0.002 0.000 0.248 1784 V C 1.928 178.127 176.094 0.175 0.000 1.055 1784 V CA 2.046 64.437 62.300 0.152 0.000 1.038 1784 V CB -1.426 30.394 31.823 -0.005 0.000 0.651 1784 V HN 0.619 nan 8.190 nan 0.000 0.450 1785 Q N 0.258 120.130 119.800 0.121 0.000 2.030 1785 Q HA -0.143 4.198 4.340 0.002 0.000 0.204 1785 Q C 2.333 178.384 176.000 0.086 0.000 0.986 1785 Q CA 2.305 58.188 55.803 0.133 0.000 0.843 1785 Q CB -0.434 28.422 28.738 0.197 0.000 0.904 1785 Q HN 0.662 nan 8.270 nan 0.000 0.420 1786 L N -0.349 120.859 121.223 -0.024 0.000 2.263 1786 L HA -0.220 4.121 4.340 0.002 0.000 0.216 1786 L C 2.017 178.869 176.870 -0.029 0.000 1.111 1786 L CA 0.587 55.371 54.840 -0.093 0.000 0.773 1786 L CB -0.233 41.638 42.059 -0.313 0.000 0.906 1786 L HN 0.305 nan 8.230 nan 0.000 0.439 1787 C N 0.197 119.513 119.300 0.027 0.000 2.673 1787 C HA 0.402 4.864 4.460 0.002 0.000 0.274 1787 C C 1.748 176.789 174.990 0.086 0.000 1.276 1787 C CA 0.177 59.204 59.018 0.015 0.000 1.701 1787 C CB -1.266 26.412 27.740 -0.104 0.000 1.836 1787 C HN 0.805 nan 8.230 nan 0.000 0.596 1788 G N 0.807 109.681 108.800 0.123 0.000 2.136 1788 G HA2 -0.034 3.927 3.960 0.002 0.000 0.242 1788 G HA3 -0.034 3.927 3.960 0.002 0.000 0.242 1788 G C 0.147 175.155 174.900 0.180 0.000 0.989 1788 G CA 0.289 45.467 45.100 0.130 0.000 0.682 1788 G HN 0.850 nan 8.290 nan 0.000 0.522 1789 A N -0.397 122.556 122.820 0.221 0.000 2.246 1789 A HA 0.932 5.253 4.320 0.002 0.000 0.291 1789 A C 0.816 178.470 177.584 0.117 0.000 1.103 1789 A CA 0.734 52.867 52.037 0.160 0.000 0.844 1789 A CB 0.888 19.944 19.000 0.092 0.000 1.136 1789 A HN 2.005 nan 8.150 nan 0.000 0.500 1790 S N -1.142 114.616 115.700 0.097 0.000 2.566 1790 S HA 0.654 5.125 4.470 0.002 0.000 0.298 1790 S C -0.942 173.700 174.600 0.068 0.000 1.083 1790 S CA -0.628 57.621 58.200 0.081 0.000 0.978 1790 S CB 1.383 64.628 63.200 0.075 0.000 1.073 1790 S HN 0.838 nan 8.310 nan 0.000 0.491 1791 V N 2.692 122.636 119.914 0.049 0.000 2.370 1791 V HA 0.468 4.589 4.120 0.002 0.000 0.283 1791 V C -0.248 175.837 176.094 -0.015 0.000 1.023 1791 V CA -0.650 61.666 62.300 0.027 0.000 0.857 1791 V CB 1.254 33.098 31.823 0.035 0.000 0.985 1791 V HN 0.830 nan 8.190 nan 0.000 0.443 1792 V N 5.667 125.537 119.914 -0.074 0.000 2.539 1792 V HA 0.392 4.514 4.120 0.002 0.000 0.292 1792 V C 0.997 177.007 176.094 -0.140 0.000 1.045 1792 V CA -0.629 61.562 62.300 -0.181 0.000 0.945 1792 V CB 1.835 33.368 31.823 -0.483 0.000 0.993 1792 V HN 0.822 nan 8.190 nan 0.000 0.464 1793 K N 1.702 122.037 120.400 -0.108 0.000 2.352 1793 K HA 0.256 4.577 4.320 0.002 0.000 0.194 1793 K C 0.031 176.618 176.600 -0.022 0.000 1.038 1793 K CA 0.401 56.663 56.287 -0.040 0.000 1.023 1793 K CB 0.591 33.077 32.500 -0.024 0.000 0.840 1793 K HN 0.648 nan 8.250 nan 0.000 0.519 1794 E N 0.752 120.897 120.200 -0.092 0.000 2.290 1794 E HA 0.163 4.515 4.350 0.002 0.000 0.274 1794 E C 0.779 177.295 176.600 -0.140 0.000 0.889 1794 E CA -0.289 56.088 56.400 -0.039 0.000 0.760 1794 E CB 2.014 31.697 29.700 -0.029 0.000 1.206 1794 E HN -0.150 nan 8.360 nan 0.000 0.419 1795 L N 0.901 122.092 121.223 -0.054 0.000 2.089 1795 L HA -0.279 4.062 4.340 0.002 0.000 0.213 1795 L C 2.132 178.992 176.870 -0.018 0.000 1.079 1795 L CA 2.218 57.004 54.840 -0.090 0.000 0.758 1795 L CB -0.516 41.473 42.059 -0.117 0.000 0.891 1795 L HN 0.481 nan 8.230 nan 0.000 0.433 1796 S N -2.683 113.010 115.700 -0.011 0.000 2.496 1796 S HA -0.021 4.451 4.470 0.002 0.000 0.224 1796 S C 1.575 176.178 174.600 0.005 0.000 0.996 1796 S CA 0.373 58.590 58.200 0.028 0.000 0.927 1796 S CB 0.069 63.284 63.200 0.024 0.000 0.774 1796 S HN 0.230 nan 8.310 nan 0.000 0.524 1797 S N 1.666 117.312 115.700 -0.090 0.000 2.803 1797 S HA 0.351 4.823 4.470 0.002 0.000 0.228 1797 S C -0.212 174.328 174.600 -0.100 0.000 0.953 1797 S CA -0.364 57.781 58.200 -0.091 0.000 0.983 1797 S CB -0.589 62.542 63.200 -0.114 0.000 0.784 1797 S HN 0.415 nan 8.310 nan 0.000 0.498 1798 F N 1.813 121.765 119.950 0.003 0.000 2.506 1798 F HA 0.137 4.665 4.527 0.002 0.000 0.351 1798 F C 1.449 177.246 175.800 -0.005 0.000 1.136 1798 F CA -0.033 57.965 58.000 -0.003 0.000 1.298 1798 F CB 0.495 39.488 39.000 -0.013 0.000 1.145 1798 F HN -0.180 nan 8.300 nan 0.000 0.593 1799 T N 5.036 119.733 114.554 0.238 0.000 3.243 1799 T HA 0.328 4.679 4.350 0.002 0.000 0.245 1799 T C 0.467 175.213 174.700 0.076 0.000 1.263 1799 T CA -0.347 61.822 62.100 0.116 0.000 1.228 1799 T CB -0.761 68.159 68.868 0.088 0.000 1.097 1799 T HN 0.229 nan 8.240 nan 0.000 0.628 1800 L N 1.210 122.472 121.223 0.065 0.000 2.483 1800 L HA 0.490 4.831 4.340 0.002 0.000 0.277 1800 L C 1.357 178.221 176.870 -0.010 0.000 1.248 1800 L CA 0.583 55.422 54.840 -0.002 0.000 0.825 1800 L CB 0.212 42.262 42.059 -0.016 0.000 1.096 1800 L HN 0.645 nan 8.230 nan 0.000 0.512 1801 G N 0.124 108.901 108.800 -0.038 0.000 2.384 1801 G HA2 -0.057 3.905 3.960 0.002 0.000 0.113 1801 G HA3 -0.057 3.905 3.960 0.002 0.000 0.113 1801 G C -0.767 174.099 174.900 -0.057 0.000 1.224 1801 G CA -0.165 44.915 45.100 -0.033 0.000 1.126 1801 G HN 0.557 nan 8.290 nan 0.000 0.461 1802 T N 0.388 114.912 114.554 -0.050 0.000 2.913 1802 T HA 0.517 4.868 4.350 0.002 0.000 0.287 1802 T C 1.673 176.319 174.700 -0.091 0.000 1.008 1802 T CA 1.844 63.906 62.100 -0.064 0.000 1.067 1802 T CB 0.446 69.290 68.868 -0.039 0.000 0.996 1802 T HN 2.478 nan 8.240 nan 0.000 0.513 1803 G N 2.171 110.896 108.800 -0.125 0.000 2.530 1803 G HA2 -0.262 3.699 3.960 0.002 0.000 0.247 1803 G HA3 -0.262 3.699 3.960 0.002 0.000 0.247 1803 G C 0.257 175.028 174.900 -0.215 0.000 1.067 1803 G CA 0.642 45.659 45.100 -0.138 0.000 0.650 1803 G HN 0.937 nan 8.290 nan 0.000 0.531 1804 V N 3.015 122.811 119.914 -0.196 0.000 2.333 1804 V HA 0.423 4.544 4.120 0.002 0.000 0.274 1804 V C 0.159 176.148 176.094 -0.176 0.000 1.028 1804 V CA -1.034 61.191 62.300 -0.124 0.000 0.851 1804 V CB 1.182 32.988 31.823 -0.028 0.000 1.000 1804 V HN 0.333 nan 8.190 nan 0.000 0.456 1805 H N 6.700 125.752 119.070 -0.030 0.000 2.580 1805 H HA 0.357 4.914 4.556 0.002 0.000 0.322 1805 H C -2.297 172.962 175.328 -0.115 0.000 1.082 1805 H CA -1.672 54.326 56.048 -0.083 0.000 1.383 1805 H CB 2.070 31.789 29.762 -0.072 0.000 1.450 1805 H HN 0.427 nan 8.280 nan 0.000 0.505 1806 P HA 0.325 nan 4.420 nan 0.000 0.287 1806 P C -0.550 176.565 177.300 -0.309 0.000 1.270 1806 P CA -0.481 62.396 63.100 -0.371 0.000 0.844 1806 P CB 1.798 32.840 31.700 -1.097 0.000 1.068 1807 I N 1.313 121.790 120.570 -0.155 0.000 2.607 1807 I HA 0.259 4.431 4.170 0.002 0.000 0.290 1807 I C -0.407 175.761 176.117 0.084 0.000 1.129 1807 I CA -1.102 60.111 61.300 -0.144 0.000 1.042 1807 I CB 2.155 39.993 38.000 -0.270 0.000 1.242 1807 I HN 0.005 nan 8.210 nan 0.000 0.421 1808 V N 5.988 125.934 119.914 0.053 0.000 2.407 1808 V HA 0.415 4.536 4.120 0.002 0.000 0.278 1808 V C 0.186 176.346 176.094 0.109 0.000 1.037 1808 V CA -0.651 61.745 62.300 0.160 0.000 0.900 1808 V CB 2.036 33.935 31.823 0.128 0.000 0.983 1808 V HN 0.467 nan 8.190 nan 0.000 0.459 1809 V N 6.122 126.155 119.914 0.198 0.000 2.417 1809 V HA 0.679 4.800 4.120 0.002 0.000 0.291 1809 V C -0.057 176.256 176.094 0.366 0.000 1.024 1809 V CA -0.361 62.071 62.300 0.220 0.000 0.861 1809 V CB 1.777 33.719 31.823 0.198 0.000 0.985 1809 V HN 0.794 nan 8.190 nan 0.000 0.436 1810 V N 2.386 122.482 119.914 0.303 0.000 3.141 1810 V HA 0.659 4.780 4.120 0.002 0.000 0.312 1810 V C -0.775 175.466 176.094 0.245 0.000 1.157 1810 V CA -0.793 61.697 62.300 0.316 0.000 1.041 1810 V CB 2.203 34.163 31.823 0.227 0.000 1.071 1810 V HN 0.794 nan 8.190 nan 0.000 0.441 1811 Q N 1.835 121.712 119.800 0.128 0.000 2.607 1811 Q HA 0.395 4.736 4.340 0.002 0.000 0.247 1811 Q C -1.977 173.989 176.000 -0.057 0.000 1.033 1811 Q CA -1.966 53.881 55.803 0.074 0.000 0.769 1811 Q CB 2.088 30.923 28.738 0.161 0.000 1.169 1811 Q HN 0.706 nan 8.270 nan 0.000 0.508 1812 P HA -0.236 nan 4.420 nan 0.000 0.216 1812 P C 0.531 177.635 177.300 -0.327 0.000 1.167 1812 P CA 1.734 64.202 63.100 -1.053 0.000 0.914 1812 P CB 0.064 31.138 31.700 -1.044 0.000 0.793 1813 D N -0.963 119.375 120.400 -0.103 0.000 2.332 1813 D HA 0.108 4.749 4.640 0.002 0.000 0.244 1813 D C 1.144 177.506 176.300 0.103 0.000 1.136 1813 D CA 0.203 54.237 54.000 0.057 0.000 0.884 1813 D CB -0.867 39.965 40.800 0.053 0.000 0.906 1813 D HN 0.156 nan 8.370 nan 0.000 0.520 1814 A N -0.679 122.214 122.820 0.121 0.000 2.308 1814 A HA 0.253 4.575 4.320 0.002 0.000 0.217 1814 A C -0.175 177.428 177.584 0.031 0.000 1.216 1814 A CA -0.613 51.449 52.037 0.041 0.000 0.864 1814 A CB -0.316 18.636 19.000 -0.080 0.000 0.902 1814 A HN 0.189 nan 8.150 nan 0.000 0.499 1815 W N 0.337 121.632 121.300 -0.010 0.000 2.376 1815 W HA 0.442 5.104 4.660 0.002 0.000 0.322 1815 W C 1.213 177.770 176.519 0.063 0.000 1.160 1815 W CA 0.196 57.573 57.345 0.054 0.000 1.218 1815 W CB 0.951 30.545 29.460 0.222 0.000 1.205 1815 W HN 0.184 nan 8.180 nan 0.000 0.559 1816 T N -0.180 114.508 114.554 0.224 0.000 2.688 1816 T HA -0.114 4.238 4.350 0.002 0.000 0.237 1816 T C 0.213 175.019 174.700 0.177 0.000 1.120 1816 T CA 0.453 62.636 62.100 0.138 0.000 1.469 1816 T CB -0.595 68.310 68.868 0.062 0.000 1.032 1816 T HN 0.164 nan 8.240 nan 0.000 0.405 1817 E N 3.150 123.449 120.200 0.165 0.000 1.858 1817 E HA 0.166 4.517 4.350 0.002 0.000 0.267 1817 E C -0.410 176.310 176.600 0.201 0.000 1.215 1817 E CA -0.504 55.983 56.400 0.144 0.000 0.952 1817 E CB -0.500 29.260 29.700 0.100 0.000 1.058 1817 E HN 0.454 nan 8.360 nan 0.000 0.407 1818 D N 2.088 122.592 120.400 0.173 0.000 2.277 1818 D HA 0.040 4.681 4.640 0.002 0.000 0.279 1818 D C 0.366 176.518 176.300 -0.247 0.000 1.197 1818 D CA -0.168 53.897 54.000 0.109 0.000 1.037 1818 D CB -0.138 40.819 40.800 0.261 0.000 1.128 1818 D HN 0.383 nan 8.370 nan 0.000 0.531 1819 N N -1.779 116.483 118.700 -0.729 0.000 2.799 1819 N HA -0.253 4.488 4.740 0.002 0.000 0.237 1819 N C 1.427 176.535 175.510 -0.669 0.000 0.995 1819 N CA 1.272 53.810 53.050 -0.854 0.000 1.015 1819 N CB -1.172 37.082 38.487 -0.388 0.000 1.110 1819 N HN 0.561 nan 8.380 nan 0.000 0.608 1820 G N 0.668 109.161 108.800 -0.512 0.000 2.475 1820 G HA2 -0.263 3.698 3.960 0.002 0.000 0.220 1820 G HA3 -0.263 3.698 3.960 0.002 0.000 0.220 1820 G C 0.907 175.482 174.900 -0.542 0.000 1.125 1820 G CA 1.194 46.083 45.100 -0.351 0.000 0.755 1820 G HN 0.619 nan 8.290 nan 0.000 0.565 1821 F N -0.722 118.673 119.950 -0.925 0.000 2.802 1821 F HA 0.367 4.896 4.527 0.002 0.000 0.302 1821 F C 1.480 176.995 175.800 -0.475 0.000 1.211 1821 F CA -0.082 57.427 58.000 -0.819 0.000 1.431 1821 F CB -0.699 37.581 39.000 -1.200 0.000 1.114 1821 F HN 0.217 nan 8.300 nan 0.000 0.567 1822 H N -0.570 118.243 119.070 -0.429 0.000 2.855 1822 H HA 0.480 5.037 4.556 0.002 0.000 0.259 1822 H C 1.890 177.129 175.328 -0.149 0.000 0.972 1822 H CA 0.543 56.451 56.048 -0.233 0.000 1.213 1822 H CB 0.532 30.106 29.762 -0.312 0.000 1.451 1822 H HN 0.297 nan 8.280 nan 0.000 0.484 1823 A N 0.555 123.347 122.820 -0.047 0.000 2.310 1823 A HA 0.127 4.448 4.320 0.002 0.000 0.230 1823 A C 1.320 178.890 177.584 -0.023 0.000 1.294 1823 A CA 0.166 52.185 52.037 -0.030 0.000 0.898 1823 A CB -0.838 18.143 19.000 -0.033 0.000 0.917 1823 A HN 0.381 nan 8.150 nan 0.000 0.491 1824 I N -1.229 119.321 120.570 -0.034 0.000 3.030 1824 I HA -0.013 4.159 4.170 0.002 0.000 0.270 1824 I C 2.493 178.577 176.117 -0.055 0.000 1.211 1824 I CA 0.793 62.056 61.300 -0.061 0.000 1.479 1824 I CB -0.155 37.794 38.000 -0.086 0.000 1.105 1824 I HN 0.379 nan 8.210 nan 0.000 0.447 1825 G N 0.697 109.476 108.800 -0.035 0.000 2.422 1825 G HA2 -0.234 3.727 3.960 0.002 0.000 0.218 1825 G HA3 -0.234 3.727 3.960 0.002 0.000 0.218 1825 G C 1.449 176.332 174.900 -0.028 0.000 1.146 1825 G CA 0.314 45.394 45.100 -0.033 0.000 0.769 1825 G HN 0.417 nan 8.290 nan 0.000 0.547 1826 Q N -0.799 118.988 119.800 -0.021 0.000 2.557 1826 Q HA 0.263 4.604 4.340 0.002 0.000 0.217 1826 Q C 1.745 177.739 176.000 -0.011 0.000 0.978 1826 Q CA 0.363 56.157 55.803 -0.015 0.000 0.950 1826 Q CB 0.048 28.779 28.738 -0.011 0.000 0.991 1826 Q HN 0.473 nan 8.270 nan 0.000 0.533 1827 M N -1.370 118.218 119.600 -0.019 0.000 2.260 1827 M HA 0.158 4.639 4.480 0.002 0.000 0.326 1827 M C -0.428 175.868 176.300 -0.007 0.000 0.930 1827 M CA -0.128 55.162 55.300 -0.015 0.000 1.051 1827 M CB 1.316 33.895 32.600 -0.036 0.000 1.748 1827 M HN 0.362 nan 8.290 nan 0.000 0.606 1828 C N -2.500 116.791 119.300 -0.014 0.000 3.076 1828 C HA 0.305 4.766 4.460 0.002 0.000 0.324 1828 C C -1.047 173.917 174.990 -0.043 0.000 1.360 1828 C CA -0.997 58.018 59.018 -0.005 0.000 1.210 1828 C CB 0.725 28.498 27.740 0.054 0.000 1.407 1828 C HN 0.148 nan 8.230 nan 0.000 0.433 1829 E N 1.297 121.453 120.200 -0.072 0.000 2.663 1829 E HA 0.623 4.975 4.350 0.002 0.000 0.240 1829 E C 0.138 176.623 176.600 -0.191 0.000 1.227 1829 E CA 0.422 56.757 56.400 -0.107 0.000 1.528 1829 E CB 0.689 30.339 29.700 -0.084 0.000 1.472 1829 E HN 1.023 nan 8.360 nan 0.000 0.433 1830 A N 1.604 124.299 122.820 -0.209 0.000 2.386 1830 A HA 0.704 5.026 4.320 0.002 0.000 0.311 1830 A C -2.502 174.972 177.584 -0.184 0.000 1.068 1830 A CA -1.596 50.270 52.037 -0.285 0.000 0.743 1830 A CB 0.998 19.704 19.000 -0.489 0.000 1.258 1830 A HN -0.012 nan 8.150 nan 0.000 0.429 1831 P HA 0.206 nan 4.420 nan 0.000 0.266 1831 P C -0.638 176.570 177.300 -0.153 0.000 1.195 1831 P CA 0.143 63.141 63.100 -0.171 0.000 0.768 1831 P CB 0.574 32.141 31.700 -0.223 0.000 0.838 1832 V N 3.895 123.743 119.914 -0.111 0.000 2.275 1832 V HA 0.165 4.286 4.120 0.002 0.000 0.272 1832 V C 0.670 176.722 176.094 -0.071 0.000 1.028 1832 V CA -0.731 61.525 62.300 -0.073 0.000 0.810 1832 V CB 1.114 32.914 31.823 -0.037 0.000 1.043 1832 V HN 0.439 nan 8.190 nan 0.000 0.453 1833 V N 2.023 121.876 119.914 -0.101 0.000 2.743 1833 V HA 0.705 4.827 4.120 0.002 0.000 0.301 1833 V C 0.752 176.879 176.094 0.055 0.000 1.057 1833 V CA -0.444 61.825 62.300 -0.053 0.000 1.006 1833 V CB 1.376 33.066 31.823 -0.222 0.000 1.024 1833 V HN 0.861 nan 8.190 nan 0.000 0.473 1834 T N 0.432 115.054 114.554 0.114 0.000 2.906 1834 T HA 0.090 4.442 4.350 0.002 0.000 0.320 1834 T C 1.056 175.845 174.700 0.149 0.000 1.088 1834 T CA 0.562 62.740 62.100 0.130 0.000 1.120 1834 T CB 0.346 69.322 68.868 0.180 0.000 1.000 1834 T HN 0.925 nan 8.240 nan 0.000 0.550 1835 R N 0.690 121.280 120.500 0.150 0.000 2.159 1835 R HA -0.137 4.205 4.340 0.002 0.000 0.237 1835 R C 1.941 178.234 176.300 -0.012 0.000 1.131 1835 R CA 1.386 57.539 56.100 0.089 0.000 0.982 1835 R CB -0.202 30.165 30.300 0.112 0.000 0.868 1835 R HN 0.720 nan 8.270 nan 0.000 0.453 1836 E N -0.354 119.866 120.200 0.034 0.000 2.209 1836 E HA -0.240 4.111 4.350 0.002 0.000 0.196 1836 E C 1.327 177.765 176.600 -0.269 0.000 0.993 1836 E CA 1.021 57.425 56.400 0.006 0.000 0.819 1836 E CB -0.333 29.494 29.700 0.212 0.000 0.745 1836 E HN 0.543 nan 8.360 nan 0.000 0.477 1837 W N 1.151 122.041 121.300 -0.683 0.000 2.363 1837 W HA -0.184 4.477 4.660 0.002 0.000 0.296 1837 W C 1.856 178.077 176.519 -0.495 0.000 1.212 1837 W CA 1.279 57.925 57.345 -1.164 0.000 1.260 1837 W CB -0.196 28.750 29.460 -0.857 0.000 1.131 1837 W HN -0.165 nan 8.180 nan 0.000 0.530 1838 V N 1.244 120.876 119.914 -0.470 0.000 2.302 1838 V HA -0.285 3.836 4.120 0.002 0.000 0.243 1838 V C 2.414 178.229 176.094 -0.464 0.000 1.036 1838 V CA 1.969 63.932 62.300 -0.561 0.000 1.020 1838 V CB -1.145 30.499 31.823 -0.298 0.000 0.657 1838 V HN 0.204 nan 8.190 nan 0.000 0.453 1839 L N 0.108 121.076 121.223 -0.426 0.000 1.989 1839 L HA -0.212 4.129 4.340 0.002 0.000 0.211 1839 L C 2.461 179.237 176.870 -0.156 0.000 1.071 1839 L CA 1.841 56.401 54.840 -0.467 0.000 0.749 1839 L CB -0.980 40.808 42.059 -0.452 0.000 0.890 1839 L HN 0.353 nan 8.230 nan 0.000 0.431 1840 D N -0.154 120.158 120.400 -0.146 0.000 2.097 1840 D HA -0.139 4.502 4.640 0.002 0.000 0.195 1840 D C 2.384 178.568 176.300 -0.193 0.000 0.989 1840 D CA 1.445 55.404 54.000 -0.068 0.000 0.827 1840 D CB -0.251 40.574 40.800 0.041 0.000 0.966 1840 D HN 0.166 nan 8.370 nan 0.000 0.456 1841 S N 0.288 115.753 115.700 -0.392 0.000 2.359 1841 S HA -0.139 4.332 4.470 0.002 0.000 0.223 1841 S C 2.371 176.733 174.600 -0.397 0.000 1.039 1841 S CA 1.012 58.938 58.200 -0.457 0.000 1.042 1841 S CB -0.426 62.361 63.200 -0.690 0.000 0.915 1841 S HN 0.101 nan 8.310 nan 0.000 0.439 1842 V N 2.081 121.801 119.914 -0.322 0.000 2.358 1842 V HA -0.185 3.936 4.120 0.002 0.000 0.246 1842 V C 2.673 178.712 176.094 -0.092 0.000 1.047 1842 V CA 1.554 63.735 62.300 -0.197 0.000 1.035 1842 V CB -1.385 30.366 31.823 -0.120 0.000 0.658 1842 V HN 0.543 nan 8.190 nan 0.000 0.452 1843 A N -0.018 122.788 122.820 -0.023 0.000 1.903 1843 A HA -0.221 4.100 4.320 0.002 0.000 0.219 1843 A C 2.105 179.496 177.584 -0.322 0.000 1.191 1843 A CA 2.127 54.113 52.037 -0.085 0.000 0.638 1843 A CB -0.632 18.415 19.000 0.079 0.000 0.823 1843 A HN 0.527 nan 8.150 nan 0.000 0.451 1844 L N -2.726 118.296 121.223 -0.335 0.000 2.591 1844 L HA 0.073 4.415 4.340 0.002 0.000 0.228 1844 L C 0.634 177.409 176.870 -0.159 0.000 1.133 1844 L CA -0.247 54.368 54.840 -0.375 0.000 0.880 1844 L CB -0.290 41.617 42.059 -0.253 0.000 1.033 1844 L HN 0.487 nan 8.230 nan 0.000 0.450 1845 Y N 2.500 122.630 120.300 -0.283 0.000 2.950 1845 Y HA -0.327 4.224 4.550 0.002 0.000 0.214 1845 Y C 0.506 176.259 175.900 -0.245 0.000 1.153 1845 Y CA 1.012 58.945 58.100 -0.278 0.000 0.966 1845 Y CB -1.045 37.276 38.460 -0.232 0.000 1.195 1845 Y HN 0.539 nan 8.280 nan 0.000 0.507 1846 Q N 1.057 120.582 119.800 -0.458 0.000 2.418 1846 Q HA 0.315 4.656 4.340 0.002 0.000 0.240 1846 Q C -0.900 174.917 176.000 -0.305 0.000 0.859 1846 Q CA -0.662 54.926 55.803 -0.358 0.000 0.916 1846 Q CB 0.249 28.885 28.738 -0.170 0.000 1.448 1846 Q HN 0.370 nan 8.270 nan 0.000 0.439 1847 C N 4.795 123.905 119.300 -0.315 0.000 2.262 1847 C HA -0.028 4.433 4.460 0.002 0.000 0.410 1847 C C 0.473 175.497 174.990 0.057 0.000 1.495 1847 C CA 0.442 59.392 59.018 -0.115 0.000 1.410 1847 C CB -0.871 26.882 27.740 0.021 0.000 2.542 1847 C HN 0.718 nan 8.230 nan 0.000 0.624 1848 Q N 3.967 123.818 119.800 0.084 0.000 2.443 1848 Q HA 0.226 4.568 4.340 0.002 0.000 0.232 1848 Q C 0.481 176.788 176.000 0.512 0.000 1.026 1848 Q CA 0.288 56.258 55.803 0.279 0.000 0.924 1848 Q CB 0.546 29.483 28.738 0.332 0.000 1.256 1848 Q HN 0.795 nan 8.270 nan 0.000 0.519 1849 E N 0.972 121.394 120.200 0.370 0.000 2.313 1849 E HA 0.145 4.497 4.350 0.002 0.000 0.272 1849 E C 0.520 177.315 176.600 0.325 0.000 1.038 1849 E CA -0.376 56.185 56.400 0.270 0.000 0.863 1849 E CB 0.794 30.573 29.700 0.132 0.000 1.060 1849 E HN 0.448 nan 8.360 nan 0.000 0.402 1850 L N 1.569 122.863 121.223 0.119 0.000 2.201 1850 L HA -0.174 4.167 4.340 0.002 0.000 0.212 1850 L C 1.238 178.170 176.870 0.103 0.000 1.105 1850 L CA 1.205 56.062 54.840 0.028 0.000 0.775 1850 L CB -0.839 41.087 42.059 -0.221 0.000 0.913 1850 L HN 0.580 nan 8.230 nan 0.000 0.440 1851 D N 0.410 120.831 120.400 0.034 0.000 2.268 1851 D HA -0.297 4.344 4.640 0.002 0.000 0.189 1851 D C 2.032 178.290 176.300 -0.070 0.000 1.010 1851 D CA 2.373 56.360 54.000 -0.021 0.000 0.862 1851 D CB -0.482 40.304 40.800 -0.022 0.000 0.943 1851 D HN 0.389 nan 8.370 nan 0.000 0.451 1852 T N -2.711 111.730 114.554 -0.187 0.000 3.148 1852 T HA -0.041 4.310 4.350 0.002 0.000 0.253 1852 T C 0.973 175.409 174.700 -0.439 0.000 1.134 1852 T CA 0.332 62.227 62.100 -0.342 0.000 1.051 1852 T CB -0.285 68.321 68.868 -0.438 0.000 0.959 1852 T HN 0.252 nan 8.240 nan 0.000 0.525 1853 Y N 0.253 120.581 120.300 0.045 0.000 2.445 1853 Y HA 0.514 5.066 4.550 0.002 0.000 0.247 1853 Y C 0.770 176.661 175.900 -0.014 0.000 1.129 1853 Y CA -1.202 56.926 58.100 0.047 0.000 1.251 1853 Y CB 0.094 38.625 38.460 0.119 0.000 1.176 1853 Y HN 0.135 nan 8.280 nan 0.000 0.522 1854 L N 1.894 123.162 121.223 0.074 0.000 2.499 1854 L HA 0.066 4.407 4.340 0.002 0.000 0.273 1854 L C -0.110 176.769 176.870 0.015 0.000 1.195 1854 L CA 0.385 55.230 54.840 0.009 0.000 0.882 1854 L CB 0.472 42.516 42.059 -0.025 0.000 1.133 1854 L HN 0.100 nan 8.230 nan 0.000 0.483 1855 I N 5.443 126.012 120.570 -0.001 0.000 2.385 1855 I HA 0.304 4.475 4.170 0.002 0.000 0.294 1855 I C -1.944 174.182 176.117 0.015 0.000 0.988 1855 I CA -1.891 59.406 61.300 -0.005 0.000 1.265 1855 I CB 1.679 39.643 38.000 -0.060 0.000 1.388 1855 I HN 0.415 nan 8.210 nan 0.000 0.480 1856 P HA 0.241 nan 4.420 nan 0.000 0.288 1856 P C -1.418 175.979 177.300 0.163 0.000 1.267 1856 P CA -0.689 62.474 63.100 0.105 0.000 0.815 1856 P CB 0.935 32.705 31.700 0.116 0.000 0.989 1857 Q N 1.917 121.767 119.800 0.084 0.000 2.307 1857 Q HA 0.411 4.752 4.340 0.002 0.000 0.262 1857 Q C -0.007 176.021 176.000 0.046 0.000 0.961 1857 Q CA -0.656 55.191 55.803 0.072 0.000 0.882 1857 Q CB 1.461 30.206 28.738 0.012 0.000 1.264 1857 Q HN 0.490 nan 8.270 nan 0.000 0.446 1858 I N 4.903 125.501 120.570 0.046 0.000 2.578 1858 I HA 0.058 4.229 4.170 0.002 0.000 0.286 1858 I C -1.736 174.374 176.117 -0.012 0.000 1.126 1858 I CA -1.298 59.998 61.300 -0.007 0.000 1.380 1858 I CB -0.162 37.819 38.000 -0.033 0.000 1.408 1858 I HN 0.225 nan 8.210 nan 0.000 0.532 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 1859 P CB 0.000 31.689 31.700 -0.019 0.000 0.726