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 3coj_1_F DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAXFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTXX XGFHAIGQMC 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 0.000 176.339 176.300 0.065 0.000 0.893 1649 R CA 0.000 56.128 56.100 0.047 0.000 0.921 1649 R CB 0.000 30.329 30.300 0.049 0.000 0.687 1650 M N 1.707 121.331 119.600 0.041 0.000 2.101 1650 M HA 0.608 5.091 4.480 0.005 0.000 0.340 1650 M C -0.782 175.534 176.300 0.028 0.000 1.057 1650 M CA -0.412 54.912 55.300 0.040 0.000 0.984 1650 M CB 2.181 34.737 32.600 -0.073 0.000 1.560 1650 M HN 0.388 nan 8.290 nan 0.000 0.435 1651 S N 5.020 120.771 115.700 0.085 0.000 2.456 1651 S HA 0.702 5.175 4.470 0.005 0.000 0.316 1651 S C -0.397 174.283 174.600 0.133 0.000 1.089 1651 S CA -0.902 57.353 58.200 0.092 0.000 1.101 1651 S CB 0.983 64.243 63.200 0.100 0.000 0.995 1651 S HN 0.882 nan 8.310 nan 0.000 0.468 1652 M N 3.022 122.697 119.600 0.125 0.000 2.274 1652 M HA 0.520 5.003 4.480 0.005 0.000 0.344 1652 M C -0.621 175.793 176.300 0.191 0.000 1.161 1652 M CA -0.783 54.625 55.300 0.180 0.000 1.126 1652 M CB 1.733 34.444 32.600 0.186 0.000 1.522 1652 M HN 0.574 nan 8.290 nan 0.000 0.461 1653 V N 4.062 124.099 119.914 0.204 0.000 2.577 1653 V HA 0.531 4.654 4.120 0.005 0.000 0.303 1653 V C -0.473 175.748 176.094 0.212 0.000 1.042 1653 V CA -0.773 61.651 62.300 0.207 0.000 0.872 1653 V CB 2.058 33.989 31.823 0.179 0.000 0.998 1653 V HN 0.700 nan 8.190 nan 0.000 0.423 1654 V N 4.188 124.250 119.914 0.246 0.000 2.953 1654 V HA 0.908 5.031 4.120 0.005 0.000 0.304 1654 V C 0.085 176.283 176.094 0.174 0.000 1.073 1654 V CA 0.155 62.593 62.300 0.230 0.000 1.064 1654 V CB 1.526 33.527 31.823 0.296 0.000 1.047 1654 V HN 1.058 nan 8.190 nan 0.000 0.478 1655 S N 0.992 116.769 115.700 0.128 0.000 2.537 1655 S HA 0.662 5.135 4.470 0.005 0.000 0.270 1655 S C 0.399 175.022 174.600 0.038 0.000 1.142 1655 S CA 0.407 58.660 58.200 0.088 0.000 0.870 1655 S CB 1.161 64.423 63.200 0.103 0.000 1.112 1655 S HN 2.746 nan 8.310 nan 0.000 0.466 1656 G N 2.283 111.093 108.800 0.017 0.000 2.225 1656 G HA2 -0.202 3.761 3.960 0.005 0.000 0.267 1656 G HA3 -0.202 3.761 3.960 0.005 0.000 0.267 1656 G C -0.059 174.804 174.900 -0.062 0.000 1.024 1656 G CA 1.033 46.122 45.100 -0.018 0.000 0.784 1656 G HN 0.664 nan 8.290 nan 0.000 0.507 1657 L N -0.790 120.393 121.223 -0.066 0.000 2.687 1657 L HA 0.832 5.175 4.340 0.005 0.000 0.252 1657 L C 1.245 178.066 176.870 -0.081 0.000 1.115 1657 L CA -0.360 54.402 54.840 -0.131 0.000 0.893 1657 L CB 1.125 43.099 42.059 -0.142 0.000 1.670 1657 L HN 0.352 nan 8.230 nan 0.000 0.531 1658 T N -4.222 110.284 114.554 -0.081 0.000 2.930 1658 T HA 0.391 4.744 4.350 0.005 0.000 0.290 1658 T C -2.179 172.525 174.700 0.008 0.000 1.052 1658 T CA -1.834 60.243 62.100 -0.038 0.000 1.017 1658 T CB 1.733 70.578 68.868 -0.038 0.000 1.137 1658 T HN 0.253 nan 8.240 nan 0.000 0.511 1659 P HA -0.264 nan 4.420 nan 0.000 0.217 1659 P C 1.541 178.903 177.300 0.103 0.000 1.162 1659 P CA 1.696 64.814 63.100 0.030 0.000 0.901 1659 P CB 0.031 31.730 31.700 -0.002 0.000 0.793 1660 E N 0.620 120.860 120.200 0.066 0.000 2.110 1660 E HA -0.208 4.145 4.350 0.005 0.000 0.193 1660 E C 1.931 178.588 176.600 0.095 0.000 0.988 1660 E CA 1.188 57.634 56.400 0.077 0.000 0.804 1660 E CB -0.963 28.767 29.700 0.050 0.000 0.745 1660 E HN 0.397 nan 8.360 nan 0.000 0.458 1661 E N 0.310 120.541 120.200 0.052 0.000 2.077 1661 E HA -0.149 4.204 4.350 0.005 0.000 0.193 1661 E C 1.858 178.522 176.600 0.108 0.000 0.989 1661 E CA 1.095 57.498 56.400 0.006 0.000 0.800 1661 E CB -0.342 29.190 29.700 -0.279 0.000 0.746 1661 E HN 0.247 nan 8.360 nan 0.000 0.452 1662 F N 0.877 120.825 119.950 -0.002 0.000 2.161 1662 F HA -0.251 4.279 4.527 0.005 0.000 0.300 1662 F C 2.246 178.122 175.800 0.126 0.000 1.089 1662 F CA 1.265 59.300 58.000 0.058 0.000 1.282 1662 F CB -0.036 38.977 39.000 0.021 0.000 1.010 1662 F HN -0.000 nan 8.300 nan 0.000 0.485 1663 M N 0.235 119.947 119.600 0.187 0.000 2.159 1663 M HA -0.168 4.315 4.480 0.005 0.000 0.263 1663 M C 2.063 178.422 176.300 0.098 0.000 1.063 1663 M CA 1.592 56.977 55.300 0.142 0.000 1.110 1663 M CB -0.800 31.896 32.600 0.160 0.000 1.374 1663 M HN 0.287 nan 8.290 nan 0.000 0.411 1664 L N -1.264 120.015 121.223 0.092 0.000 1.994 1664 L HA -0.244 4.099 4.340 0.005 0.000 0.208 1664 L C 2.151 179.050 176.870 0.049 0.000 1.071 1664 L CA 1.178 56.062 54.840 0.073 0.000 0.745 1664 L CB -0.583 41.533 42.059 0.096 0.000 0.892 1664 L HN 0.133 nan 8.230 nan 0.000 0.431 1665 V N -1.246 118.693 119.914 0.042 0.000 2.332 1665 V HA -0.351 3.772 4.120 0.005 0.000 0.248 1665 V C 2.147 178.224 176.094 -0.028 0.000 1.055 1665 V CA 1.903 64.224 62.300 0.035 0.000 1.038 1665 V CB -1.019 30.825 31.823 0.034 0.000 0.651 1665 V HN 0.419 nan 8.190 nan 0.000 0.450 1666 Y N 1.549 121.646 120.300 -0.337 0.000 2.053 1666 Y HA -0.309 4.244 4.550 0.005 0.000 0.277 1666 Y C 2.716 178.541 175.900 -0.126 0.000 1.159 1666 Y CA 2.395 60.310 58.100 -0.308 0.000 1.125 1666 Y CB -0.421 37.829 38.460 -0.351 0.000 0.969 1666 Y HN 0.127 nan 8.280 nan 0.000 0.492 1667 K N -0.865 119.444 120.400 -0.151 0.000 2.103 1667 K HA -0.230 4.093 4.320 0.005 0.000 0.207 1667 K C 2.171 178.693 176.600 -0.130 0.000 1.048 1667 K CA 1.588 57.760 56.287 -0.191 0.000 0.930 1667 K CB -0.611 31.872 32.500 -0.028 0.000 0.716 1667 K HN 0.392 nan 8.250 nan 0.000 0.444 1668 F N 1.244 121.079 119.950 -0.192 0.000 2.102 1668 F HA -0.120 4.410 4.527 0.005 0.000 0.298 1668 F C 2.037 177.748 175.800 -0.147 0.000 1.105 1668 F CA 1.435 59.334 58.000 -0.167 0.000 1.239 1668 F CB -0.695 38.156 39.000 -0.249 0.000 0.991 1668 F HN 0.059 nan 8.300 nan 0.000 0.474 1669 A N 0.438 123.094 122.820 -0.273 0.000 1.908 1669 A HA -0.248 4.075 4.320 0.005 0.000 0.218 1669 A C 2.261 179.620 177.584 -0.375 0.000 1.181 1669 A CA 1.963 53.800 52.037 -0.333 0.000 0.627 1669 A CB -0.882 18.010 19.000 -0.180 0.000 0.818 1669 A HN 0.424 nan 8.150 nan 0.000 0.445 1670 R N 0.056 120.291 120.500 -0.443 0.000 2.091 1670 R HA -0.159 4.184 4.340 0.005 0.000 0.238 1670 R C 2.174 178.196 176.300 -0.463 0.000 1.136 1670 R CA 2.304 58.121 56.100 -0.472 0.000 0.959 1670 R CB -0.332 29.625 30.300 -0.573 0.000 0.856 1670 R HN 0.579 nan 8.270 nan 0.000 0.437 1671 K N -1.212 118.921 120.400 -0.444 0.000 2.044 1671 K HA -0.080 4.243 4.320 0.005 0.000 0.204 1671 K C 1.223 177.395 176.600 -0.714 0.000 1.049 1671 K CA 1.252 57.218 56.287 -0.535 0.000 0.945 1671 K CB 0.015 32.241 32.500 -0.456 0.000 0.724 1671 K HN 0.396 nan 8.250 nan 0.000 0.440 1672 H N 0.007 118.742 119.070 -0.559 0.000 2.547 1672 H HA 0.027 4.586 4.556 0.005 0.000 0.274 1672 H C -0.316 174.857 175.328 -0.258 0.000 1.024 1672 H CA 0.553 56.343 56.048 -0.430 0.000 1.155 1672 H CB 0.018 29.427 29.762 -0.589 0.000 1.344 1672 H HN 0.397 nan 8.280 nan 0.000 0.598 1673 H N -1.036 117.936 119.070 -0.164 0.000 2.921 1673 H HA -0.154 4.405 4.556 0.005 0.000 0.281 1673 H C 0.308 175.570 175.328 -0.109 0.000 1.165 1673 H CA 0.696 56.669 56.048 -0.125 0.000 1.151 1673 H CB -2.133 27.571 29.762 -0.097 0.000 1.311 1673 H HN 0.407 nan 8.280 nan 0.000 0.361 1674 I N 2.041 122.560 120.570 -0.085 0.000 2.416 1674 I HA 0.041 4.214 4.170 0.005 0.000 0.288 1674 I C 0.999 177.089 176.117 -0.046 0.000 1.051 1674 I CA 0.162 61.413 61.300 -0.081 0.000 1.375 1674 I CB 1.044 38.954 38.000 -0.150 0.000 1.407 1674 I HN -0.048 nan 8.210 nan 0.000 0.516 1675 T N 7.452 122.005 114.554 -0.002 0.000 2.851 1675 T HA 0.386 4.739 4.350 0.005 0.000 0.298 1675 T C -0.332 174.405 174.700 0.061 0.000 0.977 1675 T CA -0.163 61.958 62.100 0.035 0.000 1.126 1675 T CB 0.859 69.756 68.868 0.048 0.000 0.916 1675 T HN 0.250 nan 8.240 nan 0.000 0.529 1676 L N 3.230 124.510 121.223 0.094 0.000 2.381 1676 L HA 0.777 5.120 4.340 0.005 0.000 0.268 1676 L C -0.138 176.844 176.870 0.186 0.000 0.997 1676 L CA -0.189 54.736 54.840 0.143 0.000 0.818 1676 L CB 2.441 44.580 42.059 0.133 0.000 1.310 1676 L HN 0.705 nan 8.230 nan 0.000 0.416 1677 T N 1.442 116.120 114.554 0.206 0.000 2.901 1677 T HA 0.385 4.738 4.350 0.005 0.000 0.293 1677 T C 0.613 175.438 174.700 0.208 0.000 1.084 1677 T CA -0.356 61.857 62.100 0.188 0.000 1.008 1677 T CB 1.496 70.451 68.868 0.144 0.000 1.170 1677 T HN 0.721 nan 8.240 nan 0.000 0.509 1678 N N 0.576 119.361 118.700 0.141 0.000 2.058 1678 N HA 0.238 4.981 4.740 0.005 0.000 0.191 1678 N C 0.009 175.574 175.510 0.092 0.000 1.037 1678 N CA 1.222 54.323 53.050 0.084 0.000 0.848 1678 N CB -0.125 38.384 38.487 0.036 0.000 1.021 1678 N HN 0.493 nan 8.380 nan 0.000 0.422 1679 L N -0.843 120.441 121.223 0.102 0.000 2.409 1679 L HA 0.443 4.786 4.340 0.005 0.000 0.255 1679 L C -0.970 175.988 176.870 0.147 0.000 1.027 1679 L CA -0.915 53.994 54.840 0.115 0.000 0.834 1679 L CB 2.453 44.567 42.059 0.092 0.000 1.426 1679 L HN -0.045 nan 8.230 nan 0.000 0.411 1680 I N 1.324 122.007 120.570 0.189 0.000 2.363 1680 I HA 0.155 4.328 4.170 0.005 0.000 0.292 1680 I C 0.368 176.695 176.117 0.349 0.000 1.075 1680 I CA 0.167 61.611 61.300 0.241 0.000 1.333 1680 I CB 0.620 38.752 38.000 0.220 0.000 1.415 1680 I HN 0.716 nan 8.210 nan 0.000 0.502 1681 T N 2.479 117.199 114.554 0.276 0.000 2.891 1681 T HA 0.329 4.682 4.350 0.005 0.000 0.294 1681 T C 0.968 175.912 174.700 0.406 0.000 1.065 1681 T CA -0.508 61.747 62.100 0.259 0.000 0.936 1681 T CB 0.687 69.631 68.868 0.127 0.000 1.415 1681 T HN 0.535 nan 8.240 nan 0.000 0.572 1682 E N 0.570 120.950 120.200 0.301 0.000 2.015 1682 E HA -0.055 4.298 4.350 0.005 0.000 0.191 1682 E C 2.146 178.856 176.600 0.184 0.000 0.991 1682 E CA 1.096 57.671 56.400 0.291 0.000 0.802 1682 E CB -0.385 29.437 29.700 0.203 0.000 0.759 1682 E HN 0.731 nan 8.360 nan 0.000 0.447 1683 E N 0.567 120.850 120.200 0.139 0.000 2.333 1683 E HA -0.096 4.257 4.350 0.005 0.000 0.200 1683 E C 0.011 176.687 176.600 0.126 0.000 1.010 1683 E CA 1.163 57.631 56.400 0.114 0.000 0.841 1683 E CB -0.440 29.314 29.700 0.091 0.000 0.757 1683 E HN 0.306 nan 8.360 nan 0.000 0.508 1684 T N -1.185 113.457 114.554 0.145 0.000 2.928 1684 T HA 0.108 4.461 4.350 0.005 0.000 0.305 1684 T C 0.997 175.782 174.700 0.141 0.000 1.035 1684 T CA 0.345 62.535 62.100 0.150 0.000 1.145 1684 T CB 1.311 70.274 68.868 0.157 0.000 0.963 1684 T HN 0.163 nan 8.240 nan 0.000 0.545 1685 T N -1.752 112.917 114.554 0.192 0.000 3.009 1685 T HA 0.193 4.546 4.350 0.005 0.000 0.267 1685 T C -0.137 174.660 174.700 0.161 0.000 0.942 1685 T CA -0.222 62.002 62.100 0.206 0.000 0.883 1685 T CB -0.050 68.999 68.868 0.301 0.000 1.192 1685 T HN 0.718 nan 8.240 nan 0.000 0.524 1686 H N 0.713 119.830 119.070 0.079 0.000 3.013 1686 H HA 0.627 5.186 4.556 0.006 0.000 0.326 1686 H C -1.310 174.062 175.328 0.074 0.000 0.973 1686 H CA -0.665 55.420 56.048 0.060 0.000 1.369 1686 H CB 1.652 31.423 29.762 0.014 0.000 1.598 1686 H HN 0.035 nan 8.280 nan 0.000 0.518 1687 V N 4.673 124.655 119.914 0.113 0.000 2.318 1687 V HA 0.176 4.299 4.120 0.005 0.000 0.271 1687 V C 0.020 176.191 176.094 0.128 0.000 1.030 1687 V CA -0.739 61.629 62.300 0.114 0.000 0.844 1687 V CB 1.059 32.916 31.823 0.057 0.000 1.015 1687 V HN 0.492 nan 8.190 nan 0.000 0.460 1688 V N 6.671 126.692 119.914 0.178 0.000 2.389 1688 V HA 0.346 4.469 4.120 0.005 0.000 0.264 1688 V C 0.306 176.507 176.094 0.178 0.000 1.049 1688 V CA -0.138 62.286 62.300 0.206 0.000 0.932 1688 V CB 0.948 32.941 31.823 0.285 0.000 1.011 1688 V HN 0.682 nan 8.190 nan 0.000 0.475 1689 M N 4.257 123.955 119.600 0.163 0.000 2.336 1689 M HA 0.423 4.906 4.480 0.005 0.000 0.342 1689 M C -0.166 176.209 176.300 0.125 0.000 1.128 1689 M CA -1.455 53.923 55.300 0.129 0.000 1.016 1689 M CB 1.363 34.044 32.600 0.135 0.000 1.665 1689 M HN 0.550 nan 8.290 nan 0.000 0.445 1690 K N 2.616 123.039 120.400 0.039 0.000 2.447 1690 K HA 0.216 4.539 4.320 0.005 0.000 0.281 1690 K C -0.178 176.457 176.600 0.059 0.000 1.031 1690 K CA 0.527 56.806 56.287 -0.014 0.000 1.019 1690 K CB 0.334 32.779 32.500 -0.093 0.000 0.918 1690 K HN 0.873 nan 8.250 nan 0.000 0.476 1691 T N 0.302 114.922 114.554 0.110 0.000 2.544 1691 T HA 0.407 4.760 4.350 0.005 0.000 0.244 1691 T C -0.149 174.797 174.700 0.409 0.000 0.829 1691 T CA -0.438 61.843 62.100 0.302 0.000 1.210 1691 T CB 0.568 69.775 68.868 0.566 0.000 1.487 1691 T HN 0.402 nan 8.240 nan 0.000 0.488 1692 D N -0.441 120.295 120.400 0.561 0.000 2.434 1692 D HA 0.595 5.238 4.640 0.005 0.000 0.288 1692 D C 0.902 177.247 176.300 0.076 0.000 1.083 1692 D CA 1.117 55.302 54.000 0.308 0.000 0.903 1692 D CB 0.816 41.691 40.800 0.124 0.000 1.476 1692 D HN 1.063 nan 8.370 nan 0.000 0.502 1696 V N 1.282 121.324 119.914 0.215 0.000 2.546 1696 V HA 0.482 4.605 4.120 0.005 0.000 0.284 1696 V C 0.497 176.652 176.094 0.102 0.000 1.050 1696 V CA -0.813 61.562 62.300 0.124 0.000 0.981 1696 V CB 1.132 32.995 31.823 0.066 0.000 0.990 1696 V HN 0.631 nan 8.190 nan 0.000 0.474 1697 C N 3.023 122.325 119.300 0.004 0.000 2.971 1697 C HA 0.700 5.163 4.460 0.005 0.000 0.310 1697 C C 0.061 174.927 174.990 -0.206 0.000 1.285 1697 C CA -0.844 58.139 59.018 -0.059 0.000 1.593 1697 C CB 1.630 29.349 27.740 -0.035 0.000 2.076 1697 C HN 0.842 nan 8.230 nan 0.000 0.472 1698 E N 0.360 120.456 120.200 -0.173 0.000 2.435 1698 E HA 0.086 4.439 4.350 0.005 0.000 0.256 1698 E C -0.335 176.036 176.600 -0.382 0.000 1.245 1698 E CA 0.218 56.501 56.400 -0.194 0.000 0.989 1698 E CB 0.350 29.990 29.700 -0.099 0.000 0.983 1698 E HN 0.650 nan 8.360 nan 0.000 0.480 1699 R N 1.071 121.410 120.500 -0.269 0.000 3.057 1699 R HA 0.127 4.470 4.340 0.005 0.000 0.291 1699 R C -0.466 175.809 176.300 -0.041 0.000 1.394 1699 R CA -0.091 55.807 56.100 -0.335 0.000 1.630 1699 R CB -0.079 30.119 30.300 -0.171 0.000 1.268 1699 R HN 0.478 nan 8.270 nan 0.000 0.621 1700 T N -1.579 112.963 114.554 -0.020 0.000 2.874 1700 T HA 0.104 4.457 4.350 0.005 0.000 0.281 1700 T C 1.419 176.304 174.700 0.307 0.000 0.994 1700 T CA -0.872 61.314 62.100 0.142 0.000 1.015 1700 T CB 1.325 70.249 68.868 0.093 0.000 1.028 1700 T HN 0.406 nan 8.240 nan 0.000 0.523 1701 L N 0.847 122.258 121.223 0.315 0.000 2.089 1701 L HA -0.153 4.190 4.340 0.005 0.000 0.213 1701 L C 2.421 179.455 176.870 0.274 0.000 1.079 1701 L CA 1.699 56.739 54.840 0.333 0.000 0.758 1701 L CB -0.597 41.577 42.059 0.192 0.000 0.891 1701 L HN 0.703 nan 8.230 nan 0.000 0.433 1702 K N -1.353 119.164 120.400 0.194 0.000 2.211 1702 K HA -0.199 4.124 4.320 0.005 0.000 0.203 1702 K C 1.986 178.653 176.600 0.112 0.000 1.050 1702 K CA 1.671 58.041 56.287 0.140 0.000 0.945 1702 K CB -0.340 32.238 32.500 0.129 0.000 0.732 1702 K HN 0.505 nan 8.250 nan 0.000 0.451 1703 Y N 0.381 120.660 120.300 -0.036 0.000 2.243 1703 Y HA -0.102 4.451 4.550 0.006 0.000 0.293 1703 Y C 1.716 177.505 175.900 -0.186 0.000 1.124 1703 Y CA 1.152 59.159 58.100 -0.155 0.000 1.159 1703 Y CB -0.208 38.091 38.460 -0.269 0.000 1.008 1703 Y HN -0.128 nan 8.280 nan 0.000 0.527 1704 F N 0.044 120.015 119.950 0.034 0.000 2.134 1704 F HA -0.229 4.300 4.527 0.004 0.000 0.299 1704 F C 2.151 177.843 175.800 -0.181 0.000 1.097 1704 F CA 1.410 59.361 58.000 -0.082 0.000 1.264 1704 F CB -0.436 38.570 39.000 0.010 0.000 1.001 1704 F HN 0.035 nan 8.300 nan 0.000 0.479 1705 L N -0.752 120.484 121.223 0.022 0.000 2.240 1705 L HA -0.038 4.306 4.340 0.005 0.000 0.211 1705 L C 2.695 179.430 176.870 -0.225 0.000 1.106 1705 L CA 0.919 55.654 54.840 -0.175 0.000 0.793 1705 L CB -1.090 40.866 42.059 -0.171 0.000 0.927 1705 L HN 0.221 nan 8.230 nan 0.000 0.446 1706 G N 0.592 109.284 108.800 -0.179 0.000 2.418 1706 G HA2 -0.206 3.757 3.960 0.005 0.000 0.217 1706 G HA3 -0.206 3.757 3.960 0.005 0.000 0.217 1706 G C 1.534 176.255 174.900 -0.298 0.000 1.158 1706 G CA 0.689 45.665 45.100 -0.207 0.000 0.771 1706 G HN 0.279 nan 8.290 nan 0.000 0.545 1707 I N 1.359 121.706 120.570 -0.372 0.000 2.162 1707 I HA -0.082 4.091 4.170 0.005 0.000 0.238 1707 I C 3.316 179.248 176.117 -0.307 0.000 1.076 1707 I CA 0.946 62.008 61.300 -0.397 0.000 1.353 1707 I CB -0.483 37.271 38.000 -0.410 0.000 1.063 1707 I HN 0.205 nan 8.210 nan 0.000 0.408 1708 A N 1.126 123.831 122.820 -0.193 0.000 1.958 1708 A HA -0.189 4.134 4.320 0.005 0.000 0.221 1708 A C 2.245 179.717 177.584 -0.187 0.000 1.178 1708 A CA 2.162 54.124 52.037 -0.125 0.000 0.642 1708 A CB -1.418 17.477 19.000 -0.175 0.000 0.816 1708 A HN 0.535 nan 8.150 nan 0.000 0.453 1709 G N -1.920 106.721 108.800 -0.266 0.000 3.088 1709 G HA2 0.384 4.347 3.960 0.005 0.000 0.212 1709 G HA3 0.384 4.347 3.960 0.005 0.000 0.212 1709 G C 1.060 175.830 174.900 -0.216 0.000 1.173 1709 G CA 0.511 45.473 45.100 -0.230 0.000 0.779 1709 G HN 1.604 nan 8.290 nan 0.000 0.540 1710 G N 0.634 109.255 108.800 -0.299 0.000 2.323 1710 G HA2 -0.284 3.679 3.960 0.005 0.000 0.292 1710 G HA3 -0.284 3.679 3.960 0.005 0.000 0.292 1710 G C 0.349 175.031 174.900 -0.365 0.000 1.040 1710 G CA 0.798 45.666 45.100 -0.386 0.000 0.942 1710 G HN 0.786 nan 8.290 nan 0.000 0.506 1711 K N -1.541 118.659 120.400 -0.333 0.000 2.288 1711 K HA 0.563 4.886 4.320 0.005 0.000 0.234 1711 K C -0.231 176.129 176.600 -0.401 0.000 1.037 1711 K CA -1.410 54.695 56.287 -0.303 0.000 0.914 1711 K CB 1.135 33.545 32.500 -0.150 0.000 1.197 1711 K HN 0.070 nan 8.250 nan 0.000 0.471 1712 W N 1.547 122.596 121.300 -0.420 0.000 2.745 1712 W HA 0.150 4.815 4.660 0.008 0.000 0.370 1712 W C -0.522 175.766 176.519 -0.386 0.000 1.274 1712 W CA -0.417 56.629 57.345 -0.499 0.000 1.502 1712 W CB 0.229 29.189 29.460 -0.835 0.000 1.589 1712 W HN 0.089 nan 8.180 nan 0.000 0.482 1713 V N 6.089 125.922 119.914 -0.135 0.000 2.372 1713 V HA 0.186 4.309 4.120 0.005 0.000 0.261 1713 V C 0.217 176.295 176.094 -0.025 0.000 1.055 1713 V CA -0.569 61.685 62.300 -0.077 0.000 0.930 1713 V CB 0.041 31.785 31.823 -0.131 0.000 1.031 1713 V HN 0.151 nan 8.190 nan 0.000 0.479 1714 V N 3.838 123.750 119.914 -0.004 0.000 2.715 1714 V HA 0.451 4.574 4.120 0.005 0.000 0.310 1714 V C 0.379 176.498 176.094 0.042 0.000 1.054 1714 V CA -0.539 61.738 62.300 -0.038 0.000 0.928 1714 V CB 2.328 34.025 31.823 -0.209 0.000 1.007 1714 V HN 0.807 nan 8.190 nan 0.000 0.437 1715 S N 2.146 117.863 115.700 0.029 0.000 2.549 1715 S HA 0.101 4.574 4.470 0.005 0.000 0.279 1715 S C 0.835 175.581 174.600 0.244 0.000 1.321 1715 S CA -0.049 58.235 58.200 0.140 0.000 1.054 1715 S CB 0.137 63.349 63.200 0.020 0.000 0.899 1715 S HN 0.742 nan 8.310 nan 0.000 0.497 1716 Y N 4.987 125.330 120.300 0.072 0.000 2.384 1716 Y HA -0.162 4.390 4.550 0.005 0.000 0.289 1716 Y C 1.133 177.005 175.900 -0.047 0.000 1.152 1716 Y CA 1.631 59.718 58.100 -0.022 0.000 1.258 1716 Y CB -0.327 38.055 38.460 -0.130 0.000 0.979 1716 Y HN 0.831 nan 8.280 nan 0.000 0.549 1717 F N -1.512 118.510 119.950 0.119 0.000 2.269 1717 F HA -0.226 4.304 4.527 0.005 0.000 0.301 1717 F C 2.127 177.817 175.800 -0.183 0.000 1.082 1717 F CA 1.124 59.184 58.000 0.101 0.000 1.360 1717 F CB -0.674 38.670 39.000 0.573 0.000 1.041 1717 F HN 0.289 nan 8.300 nan 0.000 0.512 1718 W N 1.161 122.183 121.300 -0.464 0.000 2.317 1718 W HA -0.273 4.392 4.660 0.007 0.000 0.318 1718 W C 2.147 178.154 176.519 -0.853 0.000 1.227 1718 W CA 2.334 58.989 57.345 -1.150 0.000 1.269 1718 W CB -0.905 28.091 29.460 -0.773 0.000 1.155 1718 W HN -0.181 nan 8.180 nan 0.000 0.484 1719 V N 1.286 120.680 119.914 -0.866 0.000 2.219 1719 V HA -0.443 3.680 4.120 0.005 0.000 0.248 1719 V C 2.588 178.082 176.094 -1.000 0.000 1.053 1719 V CA 3.474 65.018 62.300 -1.261 0.000 1.009 1719 V CB -2.098 29.182 31.823 -0.906 0.000 0.636 1719 V HN 0.479 nan 8.190 nan 0.000 0.445 1720 T N -1.587 112.530 114.554 -0.730 0.000 2.674 1720 T HA -0.339 4.014 4.350 0.005 0.000 0.265 1720 T C 1.858 176.384 174.700 -0.290 0.000 1.039 1720 T CA 1.977 63.819 62.100 -0.430 0.000 1.150 1720 T CB -0.535 68.180 68.868 -0.256 0.000 0.864 1720 T HN 0.369 nan 8.240 nan 0.000 0.427 1721 Q N 0.866 120.537 119.800 -0.215 0.000 2.234 1721 Q HA 0.008 4.351 4.340 0.005 0.000 0.206 1721 Q C 2.629 178.488 176.000 -0.234 0.000 0.980 1721 Q CA 1.483 57.218 55.803 -0.114 0.000 0.869 1721 Q CB -0.451 28.346 28.738 0.099 0.000 0.912 1721 Q HN 0.614 nan 8.270 nan 0.000 0.436 1722 S N -0.424 114.984 115.700 -0.487 0.000 2.345 1722 S HA -0.080 4.393 4.470 0.005 0.000 0.220 1722 S C 1.763 176.193 174.600 -0.284 0.000 1.031 1722 S CA 1.140 59.054 58.200 -0.476 0.000 0.996 1722 S CB -0.207 62.466 63.200 -0.879 0.000 0.882 1722 S HN 0.350 nan 8.310 nan 0.000 0.445 1723 I N 1.624 121.991 120.570 -0.339 0.000 2.208 1723 I HA -0.218 3.955 4.170 0.005 0.000 0.245 1723 I C 2.499 178.552 176.117 -0.107 0.000 1.097 1723 I CA 1.244 62.447 61.300 -0.162 0.000 1.363 1723 I CB -0.335 37.559 38.000 -0.177 0.000 1.051 1723 I HN 0.218 nan 8.210 nan 0.000 0.413 1724 K N 0.932 121.259 120.400 -0.122 0.000 2.032 1724 K HA -0.248 4.075 4.320 0.005 0.000 0.209 1724 K C 1.925 178.501 176.600 -0.040 0.000 1.048 1724 K CA 1.867 58.117 56.287 -0.063 0.000 0.927 1724 K CB 0.025 32.499 32.500 -0.043 0.000 0.712 1724 K HN 0.305 nan 8.250 nan 0.000 0.441 1725 E N -0.972 119.200 120.200 -0.046 0.000 2.004 1725 E HA -0.041 4.312 4.350 0.005 0.000 0.194 1725 E C 1.601 178.190 176.600 -0.019 0.000 0.981 1725 E CA 1.010 57.397 56.400 -0.022 0.000 0.842 1725 E CB 0.312 30.005 29.700 -0.012 0.000 0.796 1725 E HN 0.093 nan 8.360 nan 0.000 0.477 1726 R N -2.131 118.359 120.500 -0.018 0.000 1.660 1726 R HA 0.042 4.385 4.340 0.005 0.000 0.029 1726 R C -0.651 175.668 176.300 0.031 0.000 0.821 1726 R CA 0.123 56.224 56.100 0.003 0.000 3.494 1726 R CB -0.069 30.233 30.300 0.003 0.000 0.778 1726 R HN -0.020 nan 8.270 nan 0.000 0.576 1727 K N 1.749 122.162 120.400 0.022 0.000 2.144 1727 K HA 0.240 4.563 4.320 0.005 0.000 0.270 1727 K C 0.325 176.929 176.600 0.008 0.000 1.005 1727 K CA -0.304 56.010 56.287 0.045 0.000 0.932 1727 K CB 1.079 33.600 32.500 0.034 0.000 1.021 1727 K HN 0.089 nan 8.250 nan 0.000 0.462 1728 M N 4.229 123.844 119.600 0.026 0.000 2.227 1728 M HA 0.026 4.509 4.480 0.005 0.000 0.349 1728 M C -0.716 175.569 176.300 -0.026 0.000 1.443 1728 M CA -0.275 54.958 55.300 -0.113 0.000 1.110 1728 M CB 0.198 32.646 32.600 -0.253 0.000 1.773 1728 M HN 0.362 nan 8.290 nan 0.000 0.463 1729 L N 4.636 125.825 121.223 -0.056 0.000 2.490 1729 L HA 0.234 4.577 4.340 0.005 0.000 0.245 1729 L C 0.203 177.278 176.870 0.342 0.000 1.185 1729 L CA -0.039 54.883 54.840 0.135 0.000 0.813 1729 L CB 0.310 42.442 42.059 0.121 0.000 1.233 1729 L HN 0.640 nan 8.230 nan 0.000 0.489 1730 N N 0.170 119.037 118.700 0.278 0.000 2.439 1730 N HA 0.150 4.893 4.740 0.005 0.000 0.249 1730 N C 0.449 176.054 175.510 0.158 0.000 1.003 1730 N CA -0.360 52.805 53.050 0.191 0.000 0.942 1730 N CB 1.067 39.626 38.487 0.118 0.000 1.115 1730 N HN 0.424 nan 8.380 nan 0.000 0.505 1731 E N 0.536 120.620 120.200 -0.195 0.000 2.233 1731 E HA -0.247 4.106 4.350 0.005 0.000 0.199 1731 E C 0.823 177.330 176.600 -0.155 0.000 1.004 1731 E CA 1.381 57.444 56.400 -0.563 0.000 0.819 1731 E CB -0.283 28.730 29.700 -1.145 0.000 0.738 1731 E HN 0.580 nan 8.360 nan 0.000 0.478 1732 H N 0.762 119.733 119.070 -0.165 0.000 2.362 1732 H HA -0.158 4.401 4.556 0.004 0.000 0.294 1732 H C 1.348 176.756 175.328 0.133 0.000 1.113 1732 H CA 1.933 58.052 56.048 0.118 0.000 1.253 1732 H CB -0.071 29.760 29.762 0.115 0.000 1.363 1732 H HN 0.210 nan 8.280 nan 0.000 0.494 1733 D N -0.743 119.808 120.400 0.250 0.000 2.312 1733 D HA -0.083 4.560 4.640 0.005 0.000 0.211 1733 D C 0.579 176.806 176.300 -0.122 0.000 0.964 1733 D CA 0.807 54.862 54.000 0.092 0.000 0.877 1733 D CB 0.033 40.878 40.800 0.075 0.000 0.924 1733 D HN 0.383 nan 8.370 nan 0.000 0.515 1734 F N 1.038 120.923 119.950 -0.109 0.000 2.654 1734 F HA 0.181 4.711 4.527 0.005 0.000 0.303 1734 F C 0.882 176.403 175.800 -0.464 0.000 1.099 1734 F CA -0.451 57.321 58.000 -0.381 0.000 1.270 1734 F CB 0.319 39.202 39.000 -0.195 0.000 1.024 1734 F HN -0.354 nan 8.300 nan 0.000 0.548 1735 E N 1.482 121.616 120.200 -0.110 0.000 2.442 1735 E HA 0.089 4.442 4.350 0.005 0.000 0.262 1735 E C 0.144 176.667 176.600 -0.127 0.000 1.004 1735 E CA -0.147 56.206 56.400 -0.077 0.000 0.928 1735 E CB 1.429 31.115 29.700 -0.024 0.000 0.937 1735 E HN 0.113 nan 8.360 nan 0.000 0.446 1736 V N 1.912 121.799 119.914 -0.045 0.000 2.881 1736 V HA 0.211 4.334 4.120 0.005 0.000 0.303 1736 V C 0.513 176.667 176.094 0.099 0.000 1.070 1736 V CA -0.109 62.232 62.300 0.068 0.000 1.074 1736 V CB 1.101 33.012 31.823 0.147 0.000 1.012 1736 V HN 0.725 nan 8.190 nan 0.000 0.482 1737 R N 2.832 123.429 120.500 0.160 0.000 2.566 1737 R HA 0.519 4.862 4.340 0.005 0.000 0.388 1737 R C 0.375 176.757 176.300 0.136 0.000 0.989 1737 R CA 0.324 56.499 56.100 0.127 0.000 1.164 1737 R CB 1.270 31.644 30.300 0.123 0.000 1.459 1737 R HN 1.121 nan 8.270 nan 0.000 0.553 1738 G N 0.670 109.558 108.800 0.146 0.000 2.404 1738 G HA2 0.180 4.143 3.960 0.005 0.000 0.298 1738 G HA3 0.180 4.143 3.960 0.005 0.000 0.298 1738 G C -1.393 173.517 174.900 0.016 0.000 1.577 1738 G CA -0.647 44.517 45.100 0.108 0.000 0.847 1738 G HN 0.040 nan 8.290 nan 0.000 0.598 1739 D N -0.540 119.845 120.400 -0.026 0.000 3.100 1739 D HA 0.438 5.081 4.640 0.005 0.000 0.197 1739 D C 1.148 177.413 176.300 -0.059 0.000 1.362 1739 D CA 0.960 54.876 54.000 -0.140 0.000 1.477 1739 D CB 0.529 41.134 40.800 -0.324 0.000 1.048 1739 D HN 0.824 nan 8.370 nan 0.000 0.186 1740 V N -0.283 119.610 119.914 -0.035 0.000 3.426 1740 V HA 0.185 4.308 4.120 0.005 0.000 0.271 1740 V C 1.558 177.676 176.094 0.040 0.000 1.530 1740 V CA 0.158 62.463 62.300 0.009 0.000 1.021 1740 V CB 0.822 32.653 31.823 0.013 0.000 0.824 1740 V HN 0.222 nan 8.190 nan 0.000 0.432 1741 V N 2.204 122.151 119.914 0.056 0.000 2.221 1741 V HA -0.060 4.063 4.120 0.005 0.000 0.242 1741 V C 0.966 177.089 176.094 0.047 0.000 1.041 1741 V CA 2.016 64.363 62.300 0.078 0.000 0.995 1741 V CB -0.655 31.237 31.823 0.114 0.000 0.635 1741 V HN 0.838 nan 8.190 nan 0.000 0.448 1742 N N 0.724 119.454 118.700 0.051 0.000 2.487 1742 N HA 0.425 5.168 4.740 0.005 0.000 0.292 1742 N C 0.098 175.646 175.510 0.063 0.000 1.108 1742 N CA 0.080 53.160 53.050 0.050 0.000 0.956 1742 N CB 1.194 39.732 38.487 0.085 0.000 1.176 1742 N HN 0.208 nan 8.380 nan 0.000 0.484 1743 G N 0.253 109.094 108.800 0.068 0.000 2.485 1743 G HA2 0.037 4.000 3.960 0.005 0.000 0.260 1743 G HA3 0.037 4.000 3.960 0.005 0.000 0.260 1743 G C 0.715 175.660 174.900 0.075 0.000 1.459 1743 G CA -0.471 44.665 45.100 0.060 0.000 1.060 1743 G HN 0.643 nan 8.290 nan 0.000 0.546 1744 R N -0.930 119.608 120.500 0.062 0.000 2.105 1744 R HA -0.125 4.218 4.340 0.005 0.000 0.239 1744 R C 2.230 178.576 176.300 0.076 0.000 1.135 1744 R CA 1.733 57.872 56.100 0.064 0.000 0.967 1744 R CB -0.139 30.183 30.300 0.037 0.000 0.861 1744 R HN 0.506 nan 8.270 nan 0.000 0.442 1745 N N -0.550 118.196 118.700 0.077 0.000 2.336 1745 N HA -0.100 4.643 4.740 0.005 0.000 0.177 1745 N C -0.145 175.398 175.510 0.055 0.000 1.018 1745 N CA 0.656 53.741 53.050 0.058 0.000 0.878 1745 N CB 0.111 38.627 38.487 0.048 0.000 0.997 1745 N HN 0.165 nan 8.380 nan 0.000 0.433 1746 H N 2.095 121.183 119.070 0.031 0.000 2.864 1746 H HA 0.145 4.703 4.556 0.004 0.000 0.281 1746 H C -0.362 174.983 175.328 0.029 0.000 1.093 1746 H CA 0.079 56.144 56.048 0.027 0.000 1.453 1746 H CB 0.264 30.044 29.762 0.030 0.000 1.462 1746 H HN 0.287 nan 8.280 nan 0.000 0.480 1747 Q N 2.561 122.379 119.800 0.029 0.000 2.279 1747 Q HA 0.248 4.591 4.340 0.005 0.000 0.256 1747 Q C 0.743 176.770 176.000 0.045 0.000 0.937 1747 Q CA -0.379 55.441 55.803 0.027 0.000 0.933 1747 Q CB 1.674 30.389 28.738 -0.039 0.000 1.189 1747 Q HN 0.815 nan 8.270 nan 0.000 0.417 1748 G N 2.515 111.328 108.800 0.022 0.000 2.805 1748 G HA2 0.009 3.972 3.960 0.005 0.000 0.214 1748 G HA3 0.009 3.972 3.960 0.005 0.000 0.214 1748 G C -1.217 173.579 174.900 -0.173 0.000 1.220 1748 G CA -0.011 45.076 45.100 -0.022 0.000 0.854 1748 G HN 0.440 nan 8.290 nan 0.000 0.623 1749 P HA -0.072 nan 4.420 nan 0.000 0.223 1749 P C 1.597 178.668 177.300 -0.380 0.000 1.140 1749 P CA 1.040 63.932 63.100 -0.348 0.000 0.783 1749 P CB 0.134 31.665 31.700 -0.282 0.000 0.759 1750 K N -0.070 120.155 120.400 -0.291 0.000 1.995 1750 K HA -0.019 4.304 4.320 0.005 0.000 0.207 1750 K C 2.064 178.469 176.600 -0.324 0.000 1.041 1750 K CA 0.887 56.988 56.287 -0.311 0.000 0.942 1750 K CB -0.160 32.221 32.500 -0.198 0.000 0.731 1750 K HN -0.008 nan 8.250 nan 0.000 0.439 1751 R N 0.621 120.981 120.500 -0.234 0.000 2.185 1751 R HA -0.173 4.170 4.340 0.005 0.000 0.247 1751 R C 2.237 178.311 176.300 -0.377 0.000 1.159 1751 R CA 1.083 57.075 56.100 -0.179 0.000 0.988 1751 R CB -0.451 29.845 30.300 -0.008 0.000 0.871 1751 R HN 0.223 nan 8.270 nan 0.000 0.458 1752 A N 2.422 124.807 122.820 -0.725 0.000 1.827 1752 A HA -0.240 4.083 4.320 0.005 0.000 0.215 1752 A C 2.180 179.358 177.584 -0.677 0.000 1.212 1752 A CA 1.732 53.056 52.037 -1.187 0.000 0.624 1752 A CB -0.596 17.799 19.000 -1.008 0.000 0.853 1752 A HN 0.390 nan 8.150 nan 0.000 0.450 1753 R N -0.366 119.791 120.500 -0.573 0.000 2.127 1753 R HA -0.103 4.240 4.340 0.005 0.000 0.238 1753 R C 1.772 177.863 176.300 -0.348 0.000 1.134 1753 R CA 1.351 57.165 56.100 -0.475 0.000 0.975 1753 R CB -0.548 29.363 30.300 -0.648 0.000 0.865 1753 R HN 0.548 nan 8.270 nan 0.000 0.447 1754 E N 1.694 121.698 120.200 -0.327 0.000 1.998 1754 E HA -0.047 4.306 4.350 0.005 0.000 0.196 1754 E C 0.484 177.000 176.600 -0.140 0.000 1.003 1754 E CA 1.010 57.287 56.400 -0.205 0.000 0.829 1754 E CB -0.294 29.301 29.700 -0.175 0.000 0.777 1754 E HN 0.093 nan 8.360 nan 0.000 0.460 1755 S N 1.660 117.293 115.700 -0.112 0.000 2.701 1755 S HA 0.067 4.540 4.470 0.005 0.000 0.317 1755 S C 0.694 175.293 174.600 -0.001 0.000 1.149 1755 S CA -0.028 58.158 58.200 -0.023 0.000 1.052 1755 S CB 0.595 63.826 63.200 0.051 0.000 1.257 1755 S HN 0.162 nan 8.310 nan 0.000 0.532 1756 Q N 2.006 121.783 119.800 -0.038 0.000 2.322 1756 Q HA 0.037 4.380 4.340 0.005 0.000 0.250 1756 Q C 1.281 177.277 176.000 -0.007 0.000 0.853 1756 Q CA 0.510 56.296 55.803 -0.028 0.000 0.951 1756 Q CB 0.221 28.911 28.738 -0.081 0.000 1.114 1756 Q HN 0.649 nan 8.270 nan 0.000 0.523 1757 D N -0.266 120.128 120.400 -0.011 0.000 2.309 1757 D HA -0.129 4.514 4.640 0.005 0.000 0.212 1757 D C -0.112 176.187 176.300 -0.000 0.000 0.968 1757 D CA 0.727 54.724 54.000 -0.005 0.000 0.882 1757 D CB 0.134 40.929 40.800 -0.007 0.000 0.918 1757 D HN 0.108 nan 8.370 nan 0.000 0.503 1758 R N 0.334 120.836 120.500 0.004 0.000 2.532 1758 R HA 0.344 4.687 4.340 0.005 0.000 0.297 1758 R C 0.014 176.303 176.300 -0.017 0.000 0.984 1758 R CA -0.790 55.304 56.100 -0.010 0.000 0.884 1758 R CB 2.240 32.528 30.300 -0.020 0.000 1.182 1758 R HN -0.119 nan 8.270 nan 0.000 0.442 1759 K N 2.468 122.836 120.400 -0.054 0.000 2.209 1759 K HA 0.337 4.660 4.320 0.005 0.000 0.238 1759 K C 1.529 177.951 176.600 -0.297 0.000 1.028 1759 K CA -0.422 55.782 56.287 -0.138 0.000 0.935 1759 K CB 1.049 33.501 32.500 -0.080 0.000 1.162 1759 K HN 0.560 nan 8.250 nan 0.000 0.485 1760 I N -2.921 117.322 120.570 -0.545 0.000 2.512 1760 I HA 0.098 4.271 4.170 0.005 0.000 0.247 1760 I C 0.769 176.589 176.117 -0.496 0.000 1.094 1760 I CA 0.652 61.532 61.300 -0.701 0.000 1.427 1760 I CB -0.124 37.170 38.000 -1.177 0.000 1.149 1760 I HN 0.192 nan 8.210 nan 0.000 0.438 1761 F N 2.791 122.647 119.950 -0.158 0.000 2.640 1761 F HA 0.412 4.943 4.527 0.006 0.000 0.354 1761 F C 1.600 177.397 175.800 -0.004 0.000 1.213 1761 F CA -0.778 57.194 58.000 -0.046 0.000 1.314 1761 F CB -0.302 38.686 39.000 -0.019 0.000 1.679 1761 F HN -0.018 nan 8.300 nan 0.000 0.622 1762 R N 1.399 121.959 120.500 0.100 0.000 2.235 1762 R HA -0.156 4.187 4.340 0.005 0.000 0.222 1762 R C 1.531 177.897 176.300 0.110 0.000 1.095 1762 R CA 1.423 57.564 56.100 0.068 0.000 0.863 1762 R CB -0.901 29.427 30.300 0.046 0.000 0.824 1762 R HN 0.559 nan 8.270 nan 0.000 0.432 1763 G N 1.204 110.086 108.800 0.136 0.000 4.975 1763 G HA2 0.446 4.409 3.960 0.005 0.000 0.312 1763 G HA3 0.446 4.409 3.960 0.005 0.000 0.312 1763 G C -0.510 174.511 174.900 0.201 0.000 1.425 1763 G CA -0.515 44.674 45.100 0.147 0.000 1.076 1763 G HN -0.020 nan 8.290 nan 0.000 0.586 1764 L N 0.073 121.423 121.223 0.211 0.000 2.305 1764 L HA 0.486 4.829 4.340 0.005 0.000 0.284 1764 L C -0.009 176.976 176.870 0.192 0.000 1.013 1764 L CA -0.825 54.156 54.840 0.234 0.000 0.819 1764 L CB 2.191 44.397 42.059 0.246 0.000 1.227 1764 L HN 0.108 nan 8.230 nan 0.000 0.417 1765 E N 3.873 124.197 120.200 0.206 0.000 2.324 1765 E HA 0.394 4.747 4.350 0.005 0.000 0.271 1765 E C -0.800 175.932 176.600 0.221 0.000 1.028 1765 E CA 0.020 56.531 56.400 0.186 0.000 0.890 1765 E CB 1.143 30.980 29.700 0.229 0.000 1.004 1765 E HN 0.433 nan 8.360 nan 0.000 0.431 1766 I N 2.883 123.523 120.570 0.117 0.000 2.509 1766 I HA 0.279 4.452 4.170 0.005 0.000 0.293 1766 I C -0.693 175.470 176.117 0.077 0.000 1.020 1766 I CA -0.885 60.485 61.300 0.116 0.000 1.088 1766 I CB 1.847 39.876 38.000 0.048 0.000 1.267 1766 I HN 0.500 nan 8.210 nan 0.000 0.430 1767 C N 6.513 125.908 119.300 0.158 0.000 2.407 1767 C HA 0.459 4.922 4.460 0.005 0.000 0.328 1767 C C 0.195 175.333 174.990 0.247 0.000 1.137 1767 C CA -0.587 58.522 59.018 0.151 0.000 1.390 1767 C CB -0.575 27.262 27.740 0.160 0.000 1.989 1767 C HN 0.903 nan 8.230 nan 0.000 0.432 1768 C N 5.932 125.367 119.300 0.226 0.000 2.423 1768 C HA 0.180 4.643 4.460 0.005 0.000 0.378 1768 C C 0.008 175.297 174.990 0.498 0.000 1.068 1768 C CA -0.265 58.973 59.018 0.366 0.000 1.371 1768 C CB -2.413 25.409 27.740 0.136 0.000 1.856 1768 C HN 0.836 nan 8.230 nan 0.000 0.523 1769 Y N 2.797 123.301 120.300 0.340 0.000 2.316 1769 Y HA 0.556 5.109 4.550 0.005 0.000 0.331 1769 Y C 0.847 176.874 175.900 0.212 0.000 1.083 1769 Y CA 1.834 60.089 58.100 0.257 0.000 1.206 1769 Y CB 0.431 39.025 38.460 0.223 0.000 1.195 1769 Y HN 0.969 nan 8.280 nan 0.000 0.497 1770 G N 5.640 114.205 108.800 -0.393 0.000 2.660 1770 G HA2 -0.161 3.802 3.960 0.005 0.000 0.247 1770 G HA3 -0.161 3.802 3.960 0.005 0.000 0.247 1770 G C -3.039 171.527 174.900 -0.556 0.000 1.328 1770 G CA -0.796 44.011 45.100 -0.488 0.000 0.884 1770 G HN 0.664 nan 8.290 nan 0.000 0.531 1771 P HA 0.738 nan 4.420 nan 0.000 0.281 1771 P C -0.914 175.978 177.300 -0.679 0.000 1.249 1771 P CA -0.259 62.516 63.100 -0.542 0.000 0.810 1771 P CB 0.713 32.088 31.700 -0.541 0.000 1.008 1772 F N -1.176 118.723 119.950 -0.085 0.000 2.603 1772 F HA 0.363 4.893 4.527 0.005 0.000 0.317 1772 F C 1.673 177.457 175.800 -0.028 0.000 1.066 1772 F CA -0.233 57.751 58.000 -0.027 0.000 0.941 1772 F CB 1.480 40.476 39.000 -0.005 0.000 1.291 1772 F HN 0.290 nan 8.300 nan 0.000 0.472 1773 T N -2.039 112.629 114.554 0.190 0.000 5.323 1773 T HA 0.017 4.370 4.350 0.005 0.000 0.341 1773 T C 0.667 175.424 174.700 0.095 0.000 0.998 1773 T CA -0.190 61.972 62.100 0.103 0.000 1.043 1773 T CB -0.303 68.618 68.868 0.087 0.000 1.660 1773 T HN 0.561 nan 8.240 nan 0.000 0.395 1774 N N 1.645 120.391 118.700 0.076 0.000 3.115 1774 N HA 0.120 4.863 4.740 0.005 0.000 0.305 1774 N C -0.367 175.178 175.510 0.059 0.000 1.305 1774 N CA 0.016 53.102 53.050 0.061 0.000 1.154 1774 N CB -0.481 38.039 38.487 0.055 0.000 1.454 1774 N HN 0.658 nan 8.380 nan 0.000 0.551 1775 M N 0.344 119.978 119.600 0.056 0.000 2.356 1775 M HA 0.273 4.756 4.480 0.005 0.000 0.215 1775 M C -3.167 173.136 176.300 0.004 0.000 0.978 1775 M CA -1.186 54.126 55.300 0.020 0.000 0.972 1775 M CB 2.118 34.700 32.600 -0.030 0.000 2.529 1775 M HN -0.184 nan 8.290 nan 0.000 0.447 1776 P HA 0.162 nan 4.420 nan 0.000 0.266 1776 P C 0.403 177.682 177.300 -0.036 0.000 1.195 1776 P CA 0.119 63.228 63.100 0.015 0.000 0.768 1776 P CB 0.737 32.448 31.700 0.019 0.000 0.838 1777 T N 0.951 115.498 114.554 -0.010 0.000 2.653 1777 T HA -0.232 4.121 4.350 0.005 0.000 0.268 1777 T C 1.278 175.932 174.700 -0.077 0.000 1.035 1777 T CA 2.124 64.180 62.100 -0.074 0.000 1.154 1777 T CB -0.779 68.138 68.868 0.082 0.000 0.862 1777 T HN 0.652 nan 8.240 nan 0.000 0.441 1778 D N 1.151 121.541 120.400 -0.018 0.000 2.178 1778 D HA -0.135 4.508 4.640 0.005 0.000 0.202 1778 D C 2.014 178.347 176.300 0.055 0.000 0.974 1778 D CA 0.956 54.958 54.000 0.004 0.000 0.841 1778 D CB -0.461 40.333 40.800 -0.011 0.000 0.953 1778 D HN 0.298 nan 8.370 nan 0.000 0.478 1779 Q N -0.481 119.355 119.800 0.060 0.000 2.172 1779 Q HA 0.003 4.346 4.340 0.005 0.000 0.200 1779 Q C 2.266 178.321 176.000 0.092 0.000 0.964 1779 Q CA 0.324 56.224 55.803 0.161 0.000 0.855 1779 Q CB -0.214 28.606 28.738 0.137 0.000 0.918 1779 Q HN 0.308 nan 8.270 nan 0.000 0.444 1780 L N 1.445 122.630 121.223 -0.064 0.000 2.093 1780 L HA -0.124 4.219 4.340 0.005 0.000 0.208 1780 L C 1.656 178.480 176.870 -0.077 0.000 1.085 1780 L CA 1.749 56.492 54.840 -0.162 0.000 0.755 1780 L CB -0.203 41.608 42.059 -0.413 0.000 0.904 1780 L HN 0.113 nan 8.230 nan 0.000 0.435 1781 E N -2.133 118.056 120.200 -0.019 0.000 2.358 1781 E HA -0.213 4.140 4.350 0.005 0.000 0.195 1781 E C 1.568 178.261 176.600 0.154 0.000 1.010 1781 E CA 0.690 57.114 56.400 0.041 0.000 0.856 1781 E CB -0.197 29.523 29.700 0.033 0.000 0.795 1781 E HN 0.624 nan 8.360 nan 0.000 0.504 1782 W N 0.827 122.107 121.300 -0.034 0.000 2.481 1782 W HA 0.065 4.729 4.660 0.006 0.000 0.293 1782 W C 1.761 178.286 176.519 0.009 0.000 1.201 1782 W CA 0.769 58.109 57.345 -0.008 0.000 1.328 1782 W CB -0.361 29.095 29.460 -0.006 0.000 1.112 1782 W HN -0.058 nan 8.180 nan 0.000 0.546 1783 M N -0.359 119.213 119.600 -0.047 0.000 2.073 1783 M HA -0.264 4.219 4.480 0.005 0.000 0.258 1783 M C 2.035 178.321 176.300 -0.024 0.000 1.070 1783 M CA 2.181 57.394 55.300 -0.146 0.000 1.103 1783 M CB -1.006 31.541 32.600 -0.090 0.000 1.321 1783 M HN -0.184 nan 8.290 nan 0.000 0.405 1784 V N -0.278 119.655 119.914 0.032 0.000 2.490 1784 V HA -0.299 3.824 4.120 0.005 0.000 0.250 1784 V C 2.165 178.341 176.094 0.137 0.000 1.061 1784 V CA 1.942 64.296 62.300 0.090 0.000 1.064 1784 V CB -0.419 31.380 31.823 -0.039 0.000 0.670 1784 V HN 0.545 nan 8.190 nan 0.000 0.461 1785 Q N -1.321 118.544 119.800 0.108 0.000 2.123 1785 Q HA -0.132 4.211 4.340 0.005 0.000 0.199 1785 Q C 2.040 178.098 176.000 0.096 0.000 0.966 1785 Q CA 1.132 57.008 55.803 0.121 0.000 0.845 1785 Q CB -0.029 28.803 28.738 0.158 0.000 0.907 1785 Q HN 0.465 nan 8.270 nan 0.000 0.439 1786 L N -0.467 120.777 121.223 0.035 0.000 2.353 1786 L HA -0.136 4.207 4.340 0.005 0.000 0.220 1786 L C 1.316 178.182 176.870 -0.006 0.000 1.133 1786 L CA 1.188 56.007 54.840 -0.034 0.000 0.798 1786 L CB -0.194 41.726 42.059 -0.232 0.000 0.922 1786 L HN 0.361 nan 8.230 nan 0.000 0.445 1787 C N -0.884 118.431 119.300 0.026 0.000 2.778 1787 C HA 0.621 5.084 4.460 0.005 0.000 0.294 1787 C C 1.698 176.695 174.990 0.012 0.000 1.331 1787 C CA 0.001 58.995 59.018 -0.040 0.000 1.741 1787 C CB -0.912 26.721 27.740 -0.178 0.000 2.106 1787 C HN 0.742 nan 8.230 nan 0.000 0.603 1788 G N 0.819 109.666 108.800 0.078 0.000 2.194 1788 G HA2 -0.054 3.909 3.960 0.005 0.000 0.236 1788 G HA3 -0.054 3.909 3.960 0.005 0.000 0.236 1788 G C 0.178 175.158 174.900 0.133 0.000 0.987 1788 G CA 0.057 45.208 45.100 0.086 0.000 0.635 1788 G HN 0.904 nan 8.290 nan 0.000 0.520 1789 A N 0.602 123.535 122.820 0.189 0.000 2.409 1789 A HA 0.686 5.009 4.320 0.005 0.000 0.267 1789 A C 0.843 178.491 177.584 0.106 0.000 1.127 1789 A CA 1.070 53.208 52.037 0.168 0.000 0.795 1789 A CB 0.599 19.686 19.000 0.145 0.000 1.061 1789 A HN 1.510 nan 8.150 nan 0.000 0.502 1790 S N 2.283 118.038 115.700 0.091 0.000 2.498 1790 S HA 0.304 4.777 4.470 0.005 0.000 0.281 1790 S C -0.029 174.588 174.600 0.028 0.000 1.265 1790 S CA -0.376 57.858 58.200 0.056 0.000 1.071 1790 S CB -0.243 62.987 63.200 0.050 0.000 0.894 1790 S HN 0.605 nan 8.310 nan 0.000 0.491 1791 V N 7.053 126.975 119.914 0.014 0.000 2.406 1791 V HA 0.365 4.488 4.120 0.005 0.000 0.272 1791 V C 0.040 176.096 176.094 -0.062 0.000 1.043 1791 V CA -0.499 61.795 62.300 -0.009 0.000 0.915 1791 V CB 1.378 33.212 31.823 0.019 0.000 0.988 1791 V HN 0.719 nan 8.190 nan 0.000 0.466 1792 V N 5.071 124.906 119.914 -0.132 0.000 2.547 1792 V HA 0.366 4.489 4.120 0.005 0.000 0.299 1792 V C 0.856 176.875 176.094 -0.125 0.000 1.040 1792 V CA -0.644 61.526 62.300 -0.217 0.000 0.913 1792 V CB 1.755 33.248 31.823 -0.551 0.000 0.992 1792 V HN 0.863 nan 8.190 nan 0.000 0.449 1793 K N 2.369 122.720 120.400 -0.082 0.000 2.021 1793 K HA 0.029 4.352 4.320 0.005 0.000 0.205 1793 K C 0.808 177.431 176.600 0.039 0.000 1.047 1793 K CA 1.077 57.357 56.287 -0.011 0.000 0.943 1793 K CB 0.241 32.737 32.500 -0.006 0.000 0.725 1793 K HN 0.859 nan 8.250 nan 0.000 0.439 1794 E N -0.142 120.075 120.200 0.028 0.000 2.359 1794 E HA 0.091 4.444 4.350 0.005 0.000 0.266 1794 E C -0.246 176.422 176.600 0.114 0.000 0.920 1794 E CA -0.551 55.922 56.400 0.122 0.000 0.788 1794 E CB 0.881 30.655 29.700 0.124 0.000 1.279 1794 E HN 0.068 nan 8.360 nan 0.000 0.438 1795 L N 1.771 123.120 121.223 0.210 0.000 2.933 1795 L HA 0.007 4.350 4.340 0.005 0.000 0.258 1795 L C 0.862 177.876 176.870 0.240 0.000 1.253 1795 L CA 0.679 55.679 54.840 0.268 0.000 1.096 1795 L CB -0.760 41.353 42.059 0.091 0.000 1.432 1795 L HN 0.589 nan 8.230 nan 0.000 0.418 1796 S N -5.293 110.515 115.700 0.180 0.000 2.684 1796 S HA 0.059 4.532 4.470 0.005 0.000 0.268 1796 S C 1.120 175.783 174.600 0.105 0.000 1.075 1796 S CA -0.348 57.937 58.200 0.140 0.000 1.184 1796 S CB 0.425 63.677 63.200 0.087 0.000 1.129 1796 S HN 0.149 nan 8.310 nan 0.000 0.630 1797 S N 1.729 117.446 115.700 0.029 0.000 2.679 1797 S HA 0.455 4.928 4.470 0.005 0.000 0.233 1797 S C -0.366 174.180 174.600 -0.091 0.000 0.951 1797 S CA -0.551 57.626 58.200 -0.038 0.000 0.973 1797 S CB -0.516 62.636 63.200 -0.081 0.000 0.778 1797 S HN 0.480 nan 8.310 nan 0.000 0.477 1798 F N 2.427 122.384 119.950 0.011 0.000 2.484 1798 F HA 0.148 4.678 4.527 0.004 0.000 0.360 1798 F C 1.330 177.130 175.800 0.001 0.000 1.101 1798 F CA -0.086 57.917 58.000 0.006 0.000 1.251 1798 F CB 0.432 39.429 39.000 -0.005 0.000 1.132 1798 F HN -0.106 nan 8.300 nan 0.000 0.570 1799 T N 5.125 119.791 114.554 0.187 0.000 2.870 1799 T HA 0.059 4.412 4.350 0.005 0.000 0.300 1799 T C 1.478 176.229 174.700 0.085 0.000 0.989 1799 T CA -0.545 61.614 62.100 0.100 0.000 1.139 1799 T CB 0.759 69.670 68.868 0.071 0.000 0.920 1799 T HN 0.415 nan 8.240 nan 0.000 0.537 1800 L N 2.431 123.686 121.223 0.053 0.000 2.265 1800 L HA 0.038 4.381 4.340 0.005 0.000 0.215 1800 L C 1.749 178.627 176.870 0.014 0.000 1.117 1800 L CA 1.028 55.885 54.840 0.029 0.000 0.782 1800 L CB -1.324 40.747 42.059 0.021 0.000 0.914 1800 L HN 0.789 nan 8.230 nan 0.000 0.441 1801 G N -0.075 108.735 108.800 0.017 0.000 2.361 1801 G HA2 0.190 4.153 3.960 0.005 0.000 0.260 1801 G HA3 0.190 4.153 3.960 0.005 0.000 0.260 1801 G C 0.846 175.739 174.900 -0.011 0.000 1.261 1801 G CA -0.039 45.064 45.100 0.005 0.000 0.897 1801 G HN 0.364 nan 8.290 nan 0.000 0.499 1802 T N 0.177 114.716 114.554 -0.025 0.000 3.667 1802 T HA 0.295 4.648 4.350 0.005 0.000 0.240 1802 T C 1.248 175.912 174.700 -0.060 0.000 0.919 1802 T CA 0.081 62.148 62.100 -0.054 0.000 0.928 1802 T CB 0.328 69.166 68.868 -0.049 0.000 1.151 1802 T HN 0.583 nan 8.240 nan 0.000 0.644 1803 G N -0.210 108.565 108.800 -0.041 0.000 3.839 1803 G HA2 0.457 4.420 3.960 0.005 0.000 0.286 1803 G HA3 0.457 4.420 3.960 0.005 0.000 0.286 1803 G C -0.510 174.387 174.900 -0.005 0.000 1.005 1803 G CA -0.208 44.879 45.100 -0.022 0.000 0.824 1803 G HN 0.555 nan 8.290 nan 0.000 0.489 1804 V N 0.639 120.530 119.914 -0.039 0.000 2.711 1804 V HA 0.469 4.592 4.120 0.005 0.000 0.304 1804 V C -1.460 174.619 176.094 -0.025 0.000 1.097 1804 V CA -0.966 61.350 62.300 0.028 0.000 0.906 1804 V CB 1.607 33.477 31.823 0.078 0.000 1.015 1804 V HN 0.361 nan 8.190 nan 0.000 0.427 1805 H N 7.186 126.298 119.070 0.070 0.000 2.742 1805 H HA 0.430 4.988 4.556 0.003 0.000 0.302 1805 H C -2.483 172.888 175.328 0.072 0.000 1.069 1805 H CA -1.325 54.750 56.048 0.045 0.000 1.446 1805 H CB 1.236 31.022 29.762 0.040 0.000 1.462 1805 H HN 0.467 nan 8.280 nan 0.000 0.499 1806 P HA 0.194 nan 4.420 nan 0.000 0.287 1806 P C -0.688 176.584 177.300 -0.046 0.000 1.281 1806 P CA -0.215 62.894 63.100 0.015 0.000 0.781 1806 P CB 0.771 32.191 31.700 -0.466 0.000 0.903 1807 I N 3.226 123.845 120.570 0.082 0.000 2.582 1807 I HA 0.284 4.457 4.170 0.005 0.000 0.292 1807 I C -0.728 175.425 176.117 0.059 0.000 1.066 1807 I CA -0.794 60.477 61.300 -0.049 0.000 1.053 1807 I CB 2.453 40.355 38.000 -0.164 0.000 1.241 1807 I HN 0.010 nan 8.210 nan 0.000 0.421 1808 V N 6.435 126.332 119.914 -0.029 0.000 2.384 1808 V HA 0.484 4.607 4.120 0.005 0.000 0.287 1808 V C -0.323 175.801 176.094 0.049 0.000 1.020 1808 V CA -0.788 61.548 62.300 0.062 0.000 0.850 1808 V CB 1.490 33.314 31.823 0.001 0.000 0.987 1808 V HN 0.379 nan 8.190 nan 0.000 0.436 1809 V N 5.873 125.883 119.914 0.161 0.000 2.370 1809 V HA 0.583 4.706 4.120 0.005 0.000 0.283 1809 V C -0.114 176.202 176.094 0.370 0.000 1.023 1809 V CA -0.409 62.021 62.300 0.217 0.000 0.857 1809 V CB 1.703 33.661 31.823 0.226 0.000 0.985 1809 V HN 0.630 nan 8.190 nan 0.000 0.443 1810 V N 4.179 124.269 119.914 0.294 0.000 2.876 1810 V HA 0.449 4.572 4.120 0.005 0.000 0.312 1810 V C -0.393 175.840 176.094 0.231 0.000 1.085 1810 V CA -0.699 61.753 62.300 0.252 0.000 0.945 1810 V CB 2.209 34.122 31.823 0.151 0.000 1.017 1810 V HN 0.872 nan 8.190 nan 0.000 0.428 1811 Q N 3.922 123.773 119.800 0.085 0.000 2.368 1811 Q HA 0.320 4.663 4.340 0.005 0.000 0.256 1811 Q C -1.942 174.175 176.000 0.195 0.000 0.980 1811 Q CA -1.791 54.099 55.803 0.145 0.000 0.887 1811 Q CB 2.162 30.975 28.738 0.125 0.000 1.221 1811 Q HN 0.448 nan 8.270 nan 0.000 0.458 1812 P HA -0.148 nan 4.420 nan 0.000 0.216 1812 P C 0.170 177.605 177.300 0.224 0.000 1.153 1812 P CA 1.116 64.309 63.100 0.155 0.000 0.848 1812 P CB 0.080 31.830 31.700 0.084 0.000 0.787 1813 D N -0.639 119.859 120.400 0.163 0.000 2.652 1813 D HA 0.088 4.731 4.640 0.005 0.000 0.247 1813 D C 0.710 177.075 176.300 0.108 0.000 1.232 1813 D CA 0.088 54.166 54.000 0.130 0.000 0.863 1813 D CB -0.233 40.627 40.800 0.099 0.000 1.023 1813 D HN 0.146 nan 8.370 nan 0.000 0.474 1814 A N -0.868 122.041 122.820 0.148 0.000 2.600 1814 A HA 0.302 4.625 4.320 0.005 0.000 0.252 1814 A C 0.864 178.367 177.584 -0.136 0.000 1.200 1814 A CA -0.582 51.434 52.037 -0.034 0.000 0.981 1814 A CB -0.071 18.818 19.000 -0.184 0.000 1.207 1814 A HN 0.244 nan 8.150 nan 0.000 0.577 1815 W N 1.088 122.368 121.300 -0.034 0.000 2.893 1815 W HA 0.203 4.866 4.660 0.005 0.000 0.253 1815 W C 1.365 177.881 176.519 -0.004 0.000 1.171 1815 W CA 1.510 58.842 57.345 -0.021 0.000 1.480 1815 W CB -0.312 29.146 29.460 -0.004 0.000 0.963 1815 W HN 0.437 nan 8.180 nan 0.000 0.637 1821 F N -0.612 119.034 119.950 -0.507 0.000 2.695 1821 F HA 0.415 4.945 4.527 0.005 0.000 0.303 1821 F C 1.556 177.090 175.800 -0.443 0.000 1.091 1821 F CA 0.543 57.996 58.000 -0.912 0.000 1.300 1821 F CB -0.291 nan 39.000 nan 0.000 1.071 1821 F HN 0.444 nan 8.300 nan 0.000 0.578 1822 H N -0.340 118.543 119.070 -0.311 0.000 2.548 1822 H HA 0.459 5.018 4.556 0.006 0.000 0.265 1822 H C 1.915 177.138 175.328 -0.174 0.000 0.969 1822 H CA 0.841 56.769 56.048 -0.201 0.000 1.155 1822 H CB 0.388 30.067 29.762 -0.138 0.000 1.394 1822 H HN 0.415 nan 8.280 nan 0.000 0.570 1823 A N 0.390 123.152 122.820 -0.097 0.000 2.460 1823 A HA 0.156 4.479 4.320 0.005 0.000 0.258 1823 A C 1.267 178.772 177.584 -0.133 0.000 1.300 1823 A CA -0.116 51.867 52.037 -0.089 0.000 0.913 1823 A CB -0.319 18.646 19.000 -0.058 0.000 1.031 1823 A HN 0.200 nan 8.150 nan 0.000 0.512 1824 I N -0.237 120.217 120.570 -0.192 0.000 2.439 1824 I HA -0.092 4.081 4.170 0.005 0.000 0.251 1824 I C 2.302 178.302 176.117 -0.195 0.000 1.139 1824 I CA 1.574 62.733 61.300 -0.235 0.000 1.438 1824 I CB -1.588 36.243 38.000 -0.280 0.000 1.085 1824 I HN 0.375 nan 8.210 nan 0.000 0.427 1825 G N 0.307 109.010 108.800 -0.161 0.000 2.776 1825 G HA2 -0.137 3.826 3.960 0.005 0.000 0.209 1825 G HA3 -0.137 3.826 3.960 0.005 0.000 0.209 1825 G C 1.504 176.335 174.900 -0.115 0.000 1.145 1825 G CA 0.081 45.096 45.100 -0.141 0.000 0.791 1825 G HN 0.447 nan 8.290 nan 0.000 0.530 1826 Q N -0.825 118.912 119.800 -0.104 0.000 2.304 1826 Q HA 0.273 4.616 4.340 0.005 0.000 0.204 1826 Q C 2.451 178.404 176.000 -0.078 0.000 0.936 1826 Q CA 0.188 55.944 55.803 -0.078 0.000 0.878 1826 Q CB -0.004 28.698 28.738 -0.059 0.000 0.983 1826 Q HN 0.383 nan 8.270 nan 0.000 0.516 1827 M N -0.471 119.075 119.600 -0.090 0.000 2.374 1827 M HA -0.023 4.460 4.480 0.005 0.000 0.264 1827 M C 0.277 176.524 176.300 -0.088 0.000 1.067 1827 M CA 0.427 55.681 55.300 -0.078 0.000 1.103 1827 M CB 0.481 33.031 32.600 -0.083 0.000 1.402 1827 M HN 0.182 nan 8.290 nan 0.000 0.444 1828 C N 0.262 119.485 119.300 -0.128 0.000 2.931 1828 C HA 0.218 4.681 4.460 0.005 0.000 0.370 1828 C C -0.496 174.381 174.990 -0.188 0.000 1.071 1828 C CA -0.777 58.145 59.018 -0.159 0.000 1.266 1828 C CB 1.450 29.075 27.740 -0.192 0.000 1.691 1828 C HN 0.380 nan 8.230 nan 0.000 0.511 1829 E N 3.301 123.390 120.200 -0.185 0.000 2.325 1829 E HA 0.420 4.773 4.350 0.005 0.000 0.295 1829 E C 0.273 176.746 176.600 -0.212 0.000 1.461 1829 E CA 0.005 56.303 56.400 -0.169 0.000 1.698 1829 E CB 0.407 30.032 29.700 -0.126 0.000 1.496 1829 E HN 0.677 nan 8.360 nan 0.000 0.474 1830 A N 2.360 125.024 122.820 -0.260 0.000 2.356 1830 A HA 0.570 4.893 4.320 0.005 0.000 0.323 1830 A C -2.418 175.038 177.584 -0.214 0.000 1.119 1830 A CA -1.752 50.117 52.037 -0.279 0.000 0.790 1830 A CB 0.665 19.403 19.000 -0.437 0.000 1.273 1830 A HN 0.076 nan 8.150 nan 0.000 0.452 1831 P HA 0.178 nan 4.420 nan 0.000 0.264 1831 P C -0.684 176.497 177.300 -0.199 0.000 1.193 1831 P CA 0.235 63.223 63.100 -0.188 0.000 0.763 1831 P CB 0.559 32.137 31.700 -0.203 0.000 0.810 1832 V N 4.948 124.756 119.914 -0.177 0.000 2.294 1832 V HA 0.225 4.348 4.120 0.005 0.000 0.272 1832 V C 0.695 176.703 176.094 -0.144 0.000 1.027 1832 V CA -0.556 61.648 62.300 -0.160 0.000 0.823 1832 V CB 1.114 32.833 31.823 -0.173 0.000 1.030 1832 V HN 0.456 nan 8.190 nan 0.000 0.457 1833 V N 1.563 121.399 119.914 -0.130 0.000 2.815 1833 V HA 0.712 4.835 4.120 0.005 0.000 0.314 1833 V C 0.265 176.386 176.094 0.045 0.000 1.064 1833 V CA -0.536 61.719 62.300 -0.075 0.000 0.952 1833 V CB 1.698 33.387 31.823 -0.223 0.000 1.020 1833 V HN 0.659 nan 8.190 nan 0.000 0.439 1834 T N 1.369 116.002 114.554 0.133 0.000 2.734 1834 T HA 0.102 4.455 4.350 0.005 0.000 0.314 1834 T C 1.210 176.046 174.700 0.227 0.000 1.057 1834 T CA 0.385 62.596 62.100 0.186 0.000 1.047 1834 T CB 0.418 69.418 68.868 0.221 0.000 0.991 1834 T HN 0.939 nan 8.240 nan 0.000 0.540 1835 R N 0.660 121.304 120.500 0.240 0.000 2.189 1835 R HA -0.053 4.290 4.340 0.005 0.000 0.223 1835 R C 1.682 178.048 176.300 0.111 0.000 1.092 1835 R CA 1.048 57.276 56.100 0.214 0.000 0.989 1835 R CB -0.093 30.372 30.300 0.276 0.000 0.876 1835 R HN 0.652 nan 8.270 nan 0.000 0.457 1836 E N -0.621 119.676 120.200 0.162 0.000 2.338 1836 E HA -0.200 4.153 4.350 0.005 0.000 0.197 1836 E C 1.325 177.852 176.600 -0.123 0.000 1.007 1836 E CA 0.602 57.089 56.400 0.146 0.000 0.849 1836 E CB -0.193 29.716 29.700 0.348 0.000 0.774 1836 E HN 0.450 nan 8.360 nan 0.000 0.506 1837 W N 0.987 121.967 121.300 -0.533 0.000 2.379 1837 W HA -0.171 4.491 4.660 0.002 0.000 0.307 1837 W C 1.930 178.229 176.519 -0.367 0.000 1.200 1837 W CA 1.105 57.899 57.345 -0.918 0.000 1.297 1837 W CB -0.312 28.766 29.460 -0.637 0.000 1.140 1837 W HN -0.202 nan 8.180 nan 0.000 0.507 1838 V N 1.369 121.129 119.914 -0.256 0.000 2.427 1838 V HA -0.295 3.828 4.120 0.005 0.000 0.248 1838 V C 2.286 178.238 176.094 -0.236 0.000 1.051 1838 V CA 1.853 63.934 62.300 -0.366 0.000 1.048 1838 V CB -0.852 30.843 31.823 -0.214 0.000 0.666 1838 V HN 0.244 nan 8.190 nan 0.000 0.456 1839 L N -0.532 120.565 121.223 -0.210 0.000 2.072 1839 L HA -0.116 4.227 4.340 0.005 0.000 0.205 1839 L C 2.277 179.214 176.870 0.113 0.000 1.079 1839 L CA 1.473 56.208 54.840 -0.175 0.000 0.752 1839 L CB -0.595 41.309 42.059 -0.259 0.000 0.906 1839 L HN 0.310 nan 8.230 nan 0.000 0.436 1840 D N -0.411 119.991 120.400 0.004 0.000 2.123 1840 D HA -0.113 4.530 4.640 0.005 0.000 0.200 1840 D C 2.404 178.685 176.300 -0.032 0.000 0.976 1840 D CA 1.087 55.121 54.000 0.057 0.000 0.831 1840 D CB 0.044 40.904 40.800 0.100 0.000 0.974 1840 D HN 0.056 nan 8.370 nan 0.000 0.469 1841 S N -0.203 115.371 115.700 -0.210 0.000 2.359 1841 S HA -0.134 4.339 4.470 0.005 0.000 0.224 1841 S C 2.282 176.749 174.600 -0.221 0.000 1.035 1841 S CA 0.717 58.749 58.200 -0.280 0.000 1.018 1841 S CB -0.393 62.521 63.200 -0.475 0.000 0.876 1841 S HN 0.087 nan 8.310 nan 0.000 0.448 1842 V N 1.948 121.793 119.914 -0.114 0.000 2.407 1842 V HA -0.213 3.910 4.120 0.005 0.000 0.248 1842 V C 2.615 178.742 176.094 0.056 0.000 1.055 1842 V CA 1.683 63.977 62.300 -0.011 0.000 1.049 1842 V CB -1.171 30.721 31.823 0.115 0.000 0.662 1842 V HN 0.561 nan 8.190 nan 0.000 0.455 1843 A N -0.610 122.273 122.820 0.106 0.000 1.969 1843 A HA -0.057 4.266 4.320 0.005 0.000 0.218 1843 A C 2.079 179.701 177.584 0.064 0.000 1.169 1843 A CA 1.435 53.526 52.037 0.089 0.000 0.635 1843 A CB -0.326 18.791 19.000 0.194 0.000 0.810 1843 A HN 0.526 nan 8.150 nan 0.000 0.445 1844 L N -3.673 117.579 121.223 0.049 0.000 2.529 1844 L HA 0.121 4.464 4.340 0.005 0.000 0.223 1844 L C 0.790 177.716 176.870 0.093 0.000 1.113 1844 L CA 0.023 54.899 54.840 0.059 0.000 0.861 1844 L CB -0.114 41.944 42.059 -0.001 0.000 1.012 1844 L HN 0.461 nan 8.230 nan 0.000 0.461 1845 Y N 2.182 122.405 120.300 -0.128 0.000 3.978 1845 Y HA -0.316 4.236 4.550 0.003 0.000 0.219 1845 Y C 0.507 176.299 175.900 -0.180 0.000 1.153 1845 Y CA 0.557 58.547 58.100 -0.184 0.000 1.718 1845 Y CB -1.464 36.889 38.460 -0.178 0.000 1.541 1845 Y HN 0.486 nan 8.280 nan 0.000 0.640 1846 Q N -0.654 119.014 119.800 -0.221 0.000 2.323 1846 Q HA 0.505 4.848 4.340 0.005 0.000 0.271 1846 Q C -0.251 175.593 176.000 -0.260 0.000 1.048 1846 Q CA -0.618 55.050 55.803 -0.226 0.000 0.792 1846 Q CB 1.723 30.413 28.738 -0.080 0.000 1.280 1846 Q HN 0.339 nan 8.270 nan 0.000 0.441 1847 C N 3.719 122.846 119.300 -0.287 0.000 2.592 1847 C HA 0.043 4.506 4.460 0.005 0.000 0.408 1847 C C 0.199 175.188 174.990 -0.001 0.000 1.436 1847 C CA 0.293 59.197 59.018 -0.190 0.000 1.595 1847 C CB -0.451 27.233 27.740 -0.094 0.000 2.487 1847 C HN 0.708 nan 8.230 nan 0.000 0.610 1848 Q N 3.628 123.464 119.800 0.060 0.000 2.227 1848 Q HA 0.354 4.697 4.340 0.005 0.000 0.245 1848 Q C 0.034 176.319 176.000 0.475 0.000 0.926 1848 Q CA -0.240 55.700 55.803 0.229 0.000 0.895 1848 Q CB 1.061 29.922 28.738 0.205 0.000 1.230 1848 Q HN 0.736 nan 8.270 nan 0.000 0.450 1849 E N 0.655 121.069 120.200 0.356 0.000 2.404 1849 E HA 0.009 4.362 4.350 0.005 0.000 0.261 1849 E C 0.287 177.089 176.600 0.337 0.000 1.074 1849 E CA 0.044 56.612 56.400 0.280 0.000 0.917 1849 E CB 0.374 30.173 29.700 0.165 0.000 0.965 1849 E HN 0.313 nan 8.360 nan 0.000 0.433 1850 L N 2.122 123.406 121.223 0.101 0.000 2.611 1850 L HA 0.047 4.390 4.340 0.005 0.000 0.229 1850 L C 1.154 178.033 176.870 0.015 0.000 1.137 1850 L CA 0.258 55.053 54.840 -0.075 0.000 0.901 1850 L CB -0.447 41.422 42.059 -0.316 0.000 1.098 1850 L HN 0.524 nan 8.230 nan 0.000 0.456 1851 D N -1.306 119.128 120.400 0.057 0.000 2.120 1851 D HA -0.158 4.485 4.640 0.005 0.000 0.202 1851 D C 1.834 178.121 176.300 -0.022 0.000 0.972 1851 D CA 1.802 55.806 54.000 0.006 0.000 0.837 1851 D CB -0.810 39.992 40.800 0.003 0.000 0.989 1851 D HN 0.306 nan 8.370 nan 0.000 0.469 1852 T N -2.653 111.863 114.554 -0.063 0.000 3.055 1852 T HA -0.053 4.300 4.350 0.005 0.000 0.265 1852 T C 1.515 176.040 174.700 -0.292 0.000 1.111 1852 T CA 0.508 62.476 62.100 -0.219 0.000 1.118 1852 T CB -0.680 67.981 68.868 -0.345 0.000 0.909 1852 T HN 0.210 nan 8.240 nan 0.000 0.501 1853 Y N 0.458 120.779 120.300 0.034 0.000 2.462 1853 Y HA 0.482 5.034 4.550 0.004 0.000 0.261 1853 Y C 0.999 176.879 175.900 -0.033 0.000 1.146 1853 Y CA -0.968 57.157 58.100 0.041 0.000 1.283 1853 Y CB 0.015 38.553 38.460 0.130 0.000 1.090 1853 Y HN 0.148 nan 8.280 nan 0.000 0.526 1854 L N 2.015 123.260 121.223 0.038 0.000 2.513 1854 L HA 0.020 4.363 4.340 0.005 0.000 0.272 1854 L C -0.331 176.500 176.870 -0.064 0.000 1.187 1854 L CA 0.260 55.075 54.840 -0.042 0.000 0.895 1854 L CB 0.371 42.392 42.059 -0.064 0.000 1.147 1854 L HN 0.144 nan 8.230 nan 0.000 0.483 1855 I N 6.959 127.461 120.570 -0.113 0.000 2.325 1855 I HA 0.222 4.395 4.170 0.005 0.000 0.291 1855 I C -1.875 174.097 176.117 -0.242 0.000 1.019 1855 I CA -2.024 59.153 61.300 -0.204 0.000 1.302 1855 I CB 0.916 38.746 38.000 -0.282 0.000 1.401 1855 I HN 0.397 nan 8.210 nan 0.000 0.485 1856 P HA -0.048 nan 4.420 nan 0.000 0.266 1856 P C -1.014 176.220 177.300 -0.109 0.000 1.186 1856 P CA 0.118 63.164 63.100 -0.090 0.000 0.767 1856 P CB 0.379 32.120 31.700 0.068 0.000 0.820 1857 Q N 2.198 121.973 119.800 -0.042 0.000 2.340 1857 Q HA 0.413 4.756 4.340 0.005 0.000 0.268 1857 Q C -0.252 175.749 176.000 0.001 0.000 1.031 1857 Q CA -0.731 55.049 55.803 -0.039 0.000 0.804 1857 Q CB 1.804 30.490 28.738 -0.086 0.000 1.286 1857 Q HN 0.372 nan 8.270 nan 0.000 0.448 1858 I N 4.861 125.440 120.570 0.016 0.000 2.471 1858 I HA 0.167 4.340 4.170 0.005 0.000 0.286 1858 I C -1.475 174.629 176.117 -0.021 0.000 1.079 1858 I CA -1.435 59.865 61.300 -0.000 0.000 1.398 1858 I CB 0.119 38.116 38.000 -0.005 0.000 1.403 1858 I HN 0.317 nan 8.210 nan 0.000 0.530 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 1859 P CB 0.000 31.686 31.700 -0.024 0.000 0.726