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 1t2v_1_D DATA FIRST_RESID 1647 DATA SEQUENCE NKRMSMVVSG LTPEEFMLVY KFARKHHITL TNLITEETTH VVMKTDAEFV DATA SEQUENCE CERTLKYFLG IAGGKWVVSY FWVTQSIKER KMLNEHDFEV RGDVVNGRNH DATA SEQUENCE QGPKRARESQ DRKIFRGLEI CCYGPFTNMP TDQLEWMVQL CGASVVKELS DATA SEQUENCE SFTLGTGVHP IVVVQPDAWT XXXXFHAIGQ MCXAPVVTRE WVLDSVALYQ DATA SEQUENCE CQELDTYLIP 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 1647 N HA 0.000 nan 4.740 nan 0.000 0.220 1647 N C 0.000 175.538 175.510 0.046 0.000 1.280 1647 N CA 0.000 53.072 53.050 0.037 0.000 0.885 1647 N CB 0.000 38.507 38.487 0.034 0.000 1.341 1648 K N 0.126 120.559 120.400 0.054 0.000 3.200 1648 K HA 0.803 5.119 4.320 -0.006 0.000 0.179 1648 K C 0.334 176.981 176.600 0.079 0.000 1.153 1648 K CA 0.469 56.798 56.287 0.070 0.000 0.836 1648 K CB -0.257 32.289 32.500 0.077 0.000 1.051 1648 K HN 1.898 nan 8.250 nan 0.000 0.594 1649 R N 1.449 121.989 120.500 0.067 0.000 2.585 1649 R HA 0.462 4.799 4.340 -0.006 0.000 0.275 1649 R C 0.554 176.902 176.300 0.080 0.000 1.018 1649 R CA 0.184 56.321 56.100 0.062 0.000 1.072 1649 R CB -0.407 29.922 30.300 0.050 0.000 0.953 1649 R HN 0.712 nan 8.270 nan 0.000 0.419 1650 M N 2.658 122.298 119.600 0.067 0.000 2.513 1650 M HA 0.091 4.568 4.480 -0.006 0.000 0.341 1650 M C -0.363 175.970 176.300 0.055 0.000 1.689 1650 M CA 0.896 56.235 55.300 0.064 0.000 1.202 1650 M CB 0.340 32.931 32.600 -0.016 0.000 1.996 1650 M HN 0.739 nan 8.290 nan 0.000 0.458 1651 S N 5.216 120.983 115.700 0.112 0.000 2.557 1651 S HA 0.699 5.166 4.470 -0.006 0.000 0.291 1651 S C -0.756 173.937 174.600 0.155 0.000 1.116 1651 S CA -0.748 57.516 58.200 0.108 0.000 0.992 1651 S CB 1.244 64.508 63.200 0.107 0.000 1.028 1651 S HN 0.750 nan 8.310 nan 0.000 0.484 1652 M N 3.208 122.891 119.600 0.139 0.000 2.664 1652 M HA 0.690 5.167 4.480 -0.006 0.000 0.314 1652 M C -1.151 175.268 176.300 0.198 0.000 1.200 1652 M CA -0.813 54.600 55.300 0.190 0.000 0.916 1652 M CB 2.138 34.846 32.600 0.180 0.000 1.717 1652 M HN 0.389 nan 8.290 nan 0.000 0.470 1653 V N 1.573 121.618 119.914 0.219 0.000 3.012 1653 V HA 0.617 4.733 4.120 -0.006 0.000 0.307 1653 V C -1.410 174.813 176.094 0.214 0.000 1.166 1653 V CA -0.696 61.727 62.300 0.205 0.000 0.974 1653 V CB 2.957 34.878 31.823 0.164 0.000 1.040 1653 V HN 0.618 nan 8.190 nan 0.000 0.428 1654 V N 2.829 122.868 119.914 0.207 0.000 2.864 1654 V HA 0.836 4.952 4.120 -0.006 0.000 0.314 1654 V C -0.402 175.755 176.094 0.105 0.000 1.073 1654 V CA -0.130 62.288 62.300 0.197 0.000 0.956 1654 V CB 2.544 34.554 31.823 0.313 0.000 1.023 1654 V HN 0.886 nan 8.190 nan 0.000 0.435 1655 S N 1.758 117.498 115.700 0.065 0.000 2.614 1655 S HA 0.617 5.083 4.470 -0.006 0.000 0.275 1655 S C 0.279 174.856 174.600 -0.038 0.000 1.161 1655 S CA 0.338 58.548 58.200 0.017 0.000 0.969 1655 S CB 1.291 64.518 63.200 0.045 0.000 1.059 1655 S HN 1.987 nan 8.310 nan 0.000 0.482 1656 G N 2.908 111.673 108.800 -0.058 0.000 2.143 1656 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.248 1656 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.248 1656 G C -0.210 174.615 174.900 -0.126 0.000 0.991 1656 G CA 0.179 45.229 45.100 -0.084 0.000 0.689 1656 G HN 0.619 nan 8.290 nan 0.000 0.522 1657 L N 1.550 122.693 121.223 -0.134 0.000 2.307 1657 L HA 0.494 4.831 4.340 -0.006 0.000 0.282 1657 L C 1.482 178.287 176.870 -0.109 0.000 1.051 1657 L CA -0.146 54.580 54.840 -0.189 0.000 0.804 1657 L CB 1.419 43.371 42.059 -0.178 0.000 1.197 1657 L HN 0.412 nan 8.230 nan 0.000 0.431 1658 T N -0.134 114.357 114.554 -0.104 0.000 2.900 1658 T HA 0.121 4.468 4.350 -0.006 0.000 0.307 1658 T C -1.731 172.973 174.700 0.007 0.000 1.065 1658 T CA -1.207 60.866 62.100 -0.046 0.000 1.105 1658 T CB 1.064 69.912 68.868 -0.033 0.000 0.979 1658 T HN 0.363 nan 8.240 nan 0.000 0.544 1659 P HA -0.202 nan 4.420 nan 0.000 0.216 1659 P C 1.683 179.058 177.300 0.124 0.000 1.154 1659 P CA 1.510 64.659 63.100 0.081 0.000 0.865 1659 P CB -0.016 31.705 31.700 0.034 0.000 0.789 1660 E N 0.215 120.456 120.200 0.070 0.000 2.204 1660 E HA -0.194 4.153 4.350 -0.006 0.000 0.194 1660 E C 1.633 178.281 176.600 0.080 0.000 0.989 1660 E CA 1.180 57.619 56.400 0.066 0.000 0.824 1660 E CB -0.819 28.909 29.700 0.047 0.000 0.756 1660 E HN 0.366 nan 8.360 nan 0.000 0.477 1661 E N 0.082 120.318 120.200 0.061 0.000 2.107 1661 E HA -0.096 4.250 4.350 -0.006 0.000 0.191 1661 E C 1.796 178.446 176.600 0.083 0.000 0.982 1661 E CA 0.824 57.247 56.400 0.038 0.000 0.809 1661 E CB -0.260 29.308 29.700 -0.220 0.000 0.756 1661 E HN 0.249 nan 8.360 nan 0.000 0.459 1662 F N 1.141 121.069 119.950 -0.038 0.000 2.186 1662 F HA -0.173 4.350 4.527 -0.006 0.000 0.299 1662 F C 2.154 178.005 175.800 0.086 0.000 1.090 1662 F CA 0.970 58.979 58.000 0.016 0.000 1.307 1662 F CB 0.007 39.001 39.000 -0.011 0.000 1.019 1662 F HN -0.028 nan 8.300 nan 0.000 0.489 1663 M N 0.195 119.787 119.600 -0.012 0.000 2.213 1663 M HA -0.174 4.303 4.480 -0.006 0.000 0.263 1663 M C 2.192 178.491 176.300 -0.002 0.000 1.062 1663 M CA 1.288 56.550 55.300 -0.062 0.000 1.105 1663 M CB -1.221 31.392 32.600 0.022 0.000 1.385 1663 M HN 0.260 nan 8.290 nan 0.000 0.417 1664 L N -0.811 120.437 121.223 0.042 0.000 2.056 1664 L HA -0.169 4.168 4.340 -0.006 0.000 0.207 1664 L C 2.159 179.071 176.870 0.069 0.000 1.078 1664 L CA 1.213 56.093 54.840 0.066 0.000 0.749 1664 L CB -0.554 41.569 42.059 0.106 0.000 0.901 1664 L HN 0.106 nan 8.230 nan 0.000 0.433 1665 V N -1.015 118.939 119.914 0.066 0.000 2.358 1665 V HA -0.338 3.779 4.120 -0.006 0.000 0.246 1665 V C 2.221 178.327 176.094 0.021 0.000 1.047 1665 V CA 1.700 64.061 62.300 0.103 0.000 1.035 1665 V CB -1.005 30.885 31.823 0.112 0.000 0.658 1665 V HN 0.414 nan 8.190 nan 0.000 0.452 1666 Y N 1.619 121.745 120.300 -0.289 0.000 2.081 1666 Y HA -0.312 4.234 4.550 -0.006 0.000 0.280 1666 Y C 2.553 178.368 175.900 -0.141 0.000 1.163 1666 Y CA 2.130 60.054 58.100 -0.292 0.000 1.135 1666 Y CB -0.311 37.911 38.460 -0.397 0.000 0.970 1666 Y HN 0.154 nan 8.280 nan 0.000 0.498 1667 K N -0.931 119.447 120.400 -0.036 0.000 2.063 1667 K HA -0.213 4.103 4.320 -0.006 0.000 0.208 1667 K C 2.015 178.577 176.600 -0.063 0.000 1.048 1667 K CA 1.763 58.006 56.287 -0.074 0.000 0.928 1667 K CB -0.633 31.888 32.500 0.036 0.000 0.713 1667 K HN 0.368 nan 8.250 nan 0.000 0.442 1668 F N 1.702 121.567 119.950 -0.141 0.000 2.171 1668 F HA -0.127 4.397 4.527 -0.006 0.000 0.300 1668 F C 2.113 177.858 175.800 -0.093 0.000 1.090 1668 F CA 1.158 59.091 58.000 -0.111 0.000 1.293 1668 F CB -0.431 38.462 39.000 -0.177 0.000 1.013 1668 F HN -0.034 nan 8.300 nan 0.000 0.486 1669 A N 0.708 123.336 122.820 -0.319 0.000 1.898 1669 A HA -0.095 4.222 4.320 -0.006 0.000 0.216 1669 A C 2.436 179.784 177.584 -0.394 0.000 1.181 1669 A CA 2.224 54.020 52.037 -0.402 0.000 0.620 1669 A CB -1.336 17.509 19.000 -0.258 0.000 0.819 1669 A HN 0.423 nan 8.150 nan 0.000 0.442 1670 R N -0.867 119.368 120.500 -0.442 0.000 2.115 1670 R HA -0.031 4.306 4.340 -0.006 0.000 0.230 1670 R C 2.443 178.475 176.300 -0.446 0.000 1.111 1670 R CA 2.478 58.281 56.100 -0.495 0.000 0.976 1670 R CB -1.712 28.267 30.300 -0.536 0.000 0.870 1670 R HN 0.752 nan 8.270 nan 0.000 0.445 1671 K N 0.260 120.467 120.400 -0.321 0.000 2.148 1671 K HA -0.087 4.230 4.320 -0.006 0.000 0.204 1671 K C 1.785 178.150 176.600 -0.392 0.000 1.050 1671 K CA 1.473 57.571 56.287 -0.314 0.000 0.942 1671 K CB -0.494 31.851 32.500 -0.259 0.000 0.724 1671 K HN 0.856 nan 8.250 nan 0.000 0.446 1672 H N -1.616 117.289 119.070 -0.275 0.000 2.755 1672 H HA 0.142 4.695 4.556 -0.006 0.000 0.273 1672 H C -0.629 174.672 175.328 -0.045 0.000 1.055 1672 H CA -0.140 55.797 56.048 -0.185 0.000 1.191 1672 H CB 0.345 29.880 29.762 -0.378 0.000 1.536 1672 H HN 0.651 nan 8.280 nan 0.000 0.529 1673 H N -0.027 118.956 119.070 -0.143 0.000 2.756 1673 H HA -0.123 4.430 4.556 -0.006 0.000 0.315 1673 H C -0.192 175.069 175.328 -0.110 0.000 1.210 1673 H CA 0.498 56.473 56.048 -0.122 0.000 1.150 1673 H CB -1.894 27.813 29.762 -0.092 0.000 1.463 1673 H HN 0.348 nan 8.280 nan 0.000 0.427 1674 I N 1.297 121.804 120.570 -0.106 0.000 2.359 1674 I HA 0.110 4.276 4.170 -0.006 0.000 0.294 1674 I C 1.015 177.078 176.117 -0.089 0.000 0.987 1674 I CA -0.409 60.830 61.300 -0.102 0.000 1.225 1674 I CB 1.655 39.549 38.000 -0.176 0.000 1.366 1674 I HN -0.004 nan 8.210 nan 0.000 0.466 1675 T N 7.115 121.651 114.554 -0.030 0.000 2.888 1675 T HA 0.338 4.684 4.350 -0.006 0.000 0.301 1675 T C -0.388 174.328 174.700 0.028 0.000 1.001 1675 T CA -0.013 62.087 62.100 0.001 0.000 1.147 1675 T CB 0.500 69.388 68.868 0.033 0.000 0.931 1675 T HN 0.367 nan 8.240 nan 0.000 0.541 1676 L N 3.790 125.043 121.223 0.051 0.000 2.406 1676 L HA 0.706 5.042 4.340 -0.006 0.000 0.272 1676 L C 0.100 177.075 176.870 0.175 0.000 0.980 1676 L CA -0.298 54.615 54.840 0.120 0.000 0.831 1676 L CB 2.020 44.141 42.059 0.103 0.000 1.253 1676 L HN 0.782 nan 8.230 nan 0.000 0.406 1677 T N 0.150 114.817 114.554 0.189 0.000 2.905 1677 T HA 0.459 4.806 4.350 -0.006 0.000 0.283 1677 T C 0.549 175.367 174.700 0.196 0.000 1.031 1677 T CA -0.144 62.062 62.100 0.177 0.000 1.002 1677 T CB 1.303 70.243 68.868 0.119 0.000 1.200 1677 T HN 0.695 nan 8.240 nan 0.000 0.560 1678 N N 0.163 118.935 118.700 0.121 0.000 2.405 1678 N HA 0.151 4.888 4.740 -0.006 0.000 0.175 1678 N C 0.220 175.749 175.510 0.031 0.000 1.051 1678 N CA 0.210 53.284 53.050 0.039 0.000 0.899 1678 N CB -0.460 38.015 38.487 -0.020 0.000 1.000 1678 N HN 0.642 nan 8.380 nan 0.000 0.451 1679 L N 0.555 121.810 121.223 0.053 0.000 2.346 1679 L HA 0.518 4.854 4.340 -0.006 0.000 0.276 1679 L C -0.166 176.750 176.870 0.077 0.000 1.006 1679 L CA -1.197 53.673 54.840 0.049 0.000 0.817 1679 L CB 2.360 44.434 42.059 0.025 0.000 1.272 1679 L HN -0.103 nan 8.230 nan 0.000 0.421 1680 I N 2.282 122.908 120.570 0.095 0.000 2.587 1680 I HA 0.149 4.316 4.170 -0.006 0.000 0.284 1680 I C 0.648 176.841 176.117 0.126 0.000 1.134 1680 I CA 0.686 62.066 61.300 0.133 0.000 1.410 1680 I CB 0.813 38.916 38.000 0.170 0.000 1.392 1680 I HN 0.889 nan 8.210 nan 0.000 0.545 1681 T N 2.429 117.063 114.554 0.132 0.000 2.905 1681 T HA 0.520 4.866 4.350 -0.006 0.000 0.283 1681 T C 0.962 175.774 174.700 0.187 0.000 1.031 1681 T CA 0.156 62.322 62.100 0.111 0.000 1.002 1681 T CB 1.548 70.457 68.868 0.069 0.000 1.200 1681 T HN 0.606 nan 8.240 nan 0.000 0.560 1682 E N -0.253 120.046 120.200 0.166 0.000 2.358 1682 E HA 0.067 4.414 4.350 -0.006 0.000 0.195 1682 E C 1.481 178.166 176.600 0.141 0.000 1.010 1682 E CA 1.154 57.682 56.400 0.212 0.000 0.856 1682 E CB -0.728 29.085 29.700 0.188 0.000 0.795 1682 E HN 0.850 nan 8.360 nan 0.000 0.504 1683 E N -0.086 120.181 120.200 0.111 0.000 2.474 1683 E HA 0.124 4.471 4.350 -0.006 0.000 0.195 1683 E C 0.212 176.875 176.600 0.105 0.000 1.039 1683 E CA 0.104 56.561 56.400 0.094 0.000 0.881 1683 E CB 0.824 30.569 29.700 0.075 0.000 0.970 1683 E HN 0.323 nan 8.360 nan 0.000 0.486 1684 T N 0.086 114.712 114.554 0.121 0.000 2.930 1684 T HA 0.093 4.440 4.350 -0.006 0.000 0.306 1684 T C 1.312 176.092 174.700 0.134 0.000 1.045 1684 T CA 0.627 62.808 62.100 0.135 0.000 1.134 1684 T CB 1.251 70.204 68.868 0.142 0.000 0.961 1684 T HN 0.274 nan 8.240 nan 0.000 0.545 1685 T N -0.974 113.689 114.554 0.182 0.000 2.964 1685 T HA 0.176 4.522 4.350 -0.006 0.000 0.249 1685 T C 0.153 174.914 174.700 0.101 0.000 1.000 1685 T CA -0.019 62.189 62.100 0.179 0.000 0.992 1685 T CB 0.029 69.070 68.868 0.287 0.000 1.087 1685 T HN 0.572 nan 8.240 nan 0.000 0.489 1686 H N 0.315 119.447 119.070 0.105 0.000 2.609 1686 H HA 0.713 5.266 4.556 -0.006 0.000 0.344 1686 H C -1.303 174.091 175.328 0.110 0.000 1.040 1686 H CA -0.680 55.425 56.048 0.096 0.000 1.216 1686 H CB 2.035 31.826 29.762 0.048 0.000 1.529 1686 H HN 0.038 nan 8.280 nan 0.000 0.519 1687 V N 4.603 124.621 119.914 0.173 0.000 2.334 1687 V HA 0.206 4.322 4.120 -0.006 0.000 0.281 1687 V C -0.343 175.854 176.094 0.172 0.000 1.016 1687 V CA -0.759 61.636 62.300 0.160 0.000 0.832 1687 V CB 1.427 33.316 31.823 0.110 0.000 0.999 1687 V HN 0.532 nan 8.190 nan 0.000 0.439 1688 V N 6.435 126.474 119.914 0.208 0.000 2.320 1688 V HA 0.371 4.487 4.120 -0.006 0.000 0.265 1688 V C 0.320 176.514 176.094 0.166 0.000 1.048 1688 V CA -0.323 62.113 62.300 0.226 0.000 0.865 1688 V CB 0.935 32.954 31.823 0.327 0.000 1.043 1688 V HN 0.707 nan 8.190 nan 0.000 0.474 1689 M N 3.609 123.287 119.600 0.131 0.000 2.274 1689 M HA 0.403 4.879 4.480 -0.006 0.000 0.344 1689 M C -0.029 176.298 176.300 0.045 0.000 1.161 1689 M CA -0.839 54.502 55.300 0.067 0.000 1.126 1689 M CB 0.944 33.573 32.600 0.049 0.000 1.522 1689 M HN 0.462 nan 8.290 nan 0.000 0.461 1690 K N 2.418 122.797 120.400 -0.035 0.000 2.349 1690 K HA 0.242 4.558 4.320 -0.006 0.000 0.289 1690 K C -0.289 176.280 176.600 -0.052 0.000 1.064 1690 K CA 0.052 56.294 56.287 -0.076 0.000 0.947 1690 K CB 0.379 32.787 32.500 -0.154 0.000 1.007 1690 K HN 0.846 nan 8.250 nan 0.000 0.478 1691 T N 0.302 114.834 114.554 -0.036 0.000 2.858 1691 T HA 0.477 4.824 4.350 -0.006 0.000 0.285 1691 T C -0.350 174.375 174.700 0.041 0.000 1.052 1691 T CA -0.921 61.197 62.100 0.031 0.000 1.009 1691 T CB 0.992 69.957 68.868 0.162 0.000 1.241 1691 T HN 0.570 nan 8.240 nan 0.000 0.542 1692 D N 0.105 120.588 120.400 0.138 0.000 2.478 1692 D HA 0.522 5.159 4.640 -0.006 0.000 0.274 1692 D C 1.655 178.201 176.300 0.411 0.000 1.234 1692 D CA -0.339 53.786 54.000 0.209 0.000 1.069 1692 D CB -0.193 40.685 40.800 0.130 0.000 1.113 1692 D HN 0.681 nan 8.370 nan 0.000 0.571 1693 A N -1.231 121.796 122.820 0.345 0.000 2.019 1693 A HA 0.082 4.398 4.320 -0.006 0.000 0.219 1693 A C 1.915 179.459 177.584 -0.067 0.000 1.164 1693 A CA 1.934 54.100 52.037 0.215 0.000 0.644 1693 A CB -1.405 17.619 19.000 0.040 0.000 0.805 1693 A HN 0.698 nan 8.150 nan 0.000 0.449 1694 E N -1.513 118.663 120.200 -0.040 0.000 2.370 1694 E HA 0.466 4.812 4.350 -0.006 0.000 0.194 1694 E C 0.435 177.018 176.600 -0.028 0.000 1.057 1694 E CA -0.261 56.041 56.400 -0.162 0.000 1.011 1694 E CB -1.592 28.065 29.700 -0.071 0.000 1.132 1694 E HN 0.753 nan 8.360 nan 0.000 0.450 1695 F N -1.905 118.133 119.950 0.145 0.000 3.057 1695 F HA -0.212 4.311 4.527 -0.006 0.000 0.287 1695 F C 0.126 175.959 175.800 0.056 0.000 0.834 1695 F CA -0.221 57.858 58.000 0.131 0.000 1.147 1695 F CB -1.779 37.293 39.000 0.120 0.000 1.245 1695 F HN 0.215 nan 8.300 nan 0.000 0.509 1696 V N 0.886 120.914 119.914 0.190 0.000 2.370 1696 V HA 0.365 4.481 4.120 -0.006 0.000 0.279 1696 V C 0.636 176.735 176.094 0.009 0.000 1.029 1696 V CA -0.568 61.775 62.300 0.072 0.000 0.870 1696 V CB 1.251 33.103 31.823 0.049 0.000 0.984 1696 V HN 0.434 nan 8.190 nan 0.000 0.451 1697 C N 2.901 122.146 119.300 -0.092 0.000 2.531 1697 C HA 0.751 5.208 4.460 -0.006 0.000 0.369 1697 C C 0.154 174.982 174.990 -0.271 0.000 1.258 1697 C CA -0.978 57.929 59.018 -0.186 0.000 1.876 1697 C CB 1.057 28.647 27.740 -0.251 0.000 2.256 1697 C HN 0.829 nan 8.230 nan 0.000 0.510 1698 E N -0.085 119.959 120.200 -0.260 0.000 2.314 1698 E HA 0.328 4.674 4.350 -0.006 0.000 0.262 1698 E C -0.636 175.710 176.600 -0.425 0.000 1.093 1698 E CA -0.372 55.883 56.400 -0.241 0.000 0.908 1698 E CB 0.702 30.323 29.700 -0.132 0.000 1.091 1698 E HN 0.485 nan 8.360 nan 0.000 0.425 1699 R N 1.126 121.440 120.500 -0.310 0.000 2.196 1699 R HA 0.155 4.492 4.340 -0.006 0.000 0.340 1699 R C -0.120 176.050 176.300 -0.216 0.000 1.043 1699 R CA 0.006 55.881 56.100 -0.375 0.000 0.883 1699 R CB 0.630 30.804 30.300 -0.209 0.000 1.078 1699 R HN 0.512 nan 8.270 nan 0.000 0.462 1700 T N -0.501 113.942 114.554 -0.185 0.000 2.938 1700 T HA 0.216 4.562 4.350 -0.006 0.000 0.285 1700 T C 0.847 175.588 174.700 0.069 0.000 1.028 1700 T CA -0.993 61.098 62.100 -0.016 0.000 1.005 1700 T CB 0.969 69.841 68.868 0.006 0.000 1.157 1700 T HN 0.339 nan 8.240 nan 0.000 0.550 1701 L N 0.828 122.160 121.223 0.182 0.000 2.027 1701 L HA 0.169 4.506 4.340 -0.006 0.000 0.206 1701 L C 2.495 179.500 176.870 0.225 0.000 1.074 1701 L CA 1.784 56.791 54.840 0.280 0.000 0.745 1701 L CB -1.050 41.130 42.059 0.203 0.000 0.898 1701 L HN 0.770 nan 8.230 nan 0.000 0.433 1702 K N -1.515 118.977 120.400 0.153 0.000 2.103 1702 K HA -0.258 4.059 4.320 -0.006 0.000 0.207 1702 K C 2.127 178.798 176.600 0.120 0.000 1.048 1702 K CA 1.962 58.330 56.287 0.135 0.000 0.930 1702 K CB -0.523 32.044 32.500 0.113 0.000 0.716 1702 K HN 0.425 nan 8.250 nan 0.000 0.444 1703 Y N 0.425 120.693 120.300 -0.054 0.000 2.181 1703 Y HA -0.195 4.351 4.550 -0.006 0.000 0.288 1703 Y C 1.641 177.474 175.900 -0.111 0.000 1.146 1703 Y CA 1.393 59.410 58.100 -0.137 0.000 1.164 1703 Y CB -0.372 37.920 38.460 -0.280 0.000 0.982 1703 Y HN -0.038 nan 8.280 nan 0.000 0.515 1704 F N -0.465 119.450 119.950 -0.059 0.000 2.113 1704 F HA -0.211 4.313 4.527 -0.005 0.000 0.297 1704 F C 2.255 177.961 175.800 -0.157 0.000 1.103 1704 F CA 1.052 58.960 58.000 -0.153 0.000 1.248 1704 F CB -0.396 38.590 39.000 -0.023 0.000 0.999 1704 F HN -0.012 nan 8.300 nan 0.000 0.475 1705 L N -0.490 120.804 121.223 0.118 0.000 2.291 1705 L HA -0.067 4.269 4.340 -0.006 0.000 0.214 1705 L C 2.574 179.409 176.870 -0.060 0.000 1.120 1705 L CA 0.873 55.721 54.840 0.015 0.000 0.799 1705 L CB -0.957 41.176 42.059 0.123 0.000 0.925 1705 L HN 0.230 nan 8.230 nan 0.000 0.446 1706 G N 0.203 108.967 108.800 -0.059 0.000 2.394 1706 G HA2 -0.146 3.810 3.960 -0.006 0.000 0.215 1706 G HA3 -0.146 3.810 3.960 -0.006 0.000 0.215 1706 G C 1.558 176.346 174.900 -0.186 0.000 1.165 1706 G CA 0.290 45.334 45.100 -0.094 0.000 0.784 1706 G HN 0.204 nan 8.290 nan 0.000 0.535 1707 I N 1.389 121.814 120.570 -0.240 0.000 2.163 1707 I HA -0.151 4.016 4.170 -0.006 0.000 0.240 1707 I C 3.314 179.284 176.117 -0.246 0.000 1.081 1707 I CA 1.074 62.206 61.300 -0.281 0.000 1.353 1707 I CB -0.312 37.512 38.000 -0.292 0.000 1.054 1707 I HN 0.236 nan 8.210 nan 0.000 0.407 1708 A N 0.902 123.641 122.820 -0.136 0.000 1.978 1708 A HA -0.143 4.173 4.320 -0.006 0.000 0.220 1708 A C 2.357 179.818 177.584 -0.205 0.000 1.170 1708 A CA 1.937 53.913 52.037 -0.103 0.000 0.636 1708 A CB -1.330 17.594 19.000 -0.127 0.000 0.810 1708 A HN 0.511 nan 8.150 nan 0.000 0.448 1709 G N -1.657 106.999 108.800 -0.240 0.000 2.484 1709 G HA2 0.293 4.250 3.960 -0.006 0.000 0.218 1709 G HA3 0.293 4.250 3.960 -0.006 0.000 0.218 1709 G C 1.251 176.022 174.900 -0.214 0.000 1.130 1709 G CA 0.650 45.609 45.100 -0.235 0.000 0.784 1709 G HN 1.711 nan 8.290 nan 0.000 0.543 1710 G N -0.568 108.068 108.800 -0.274 0.000 2.160 1710 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.244 1710 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.244 1710 G C 0.299 175.015 174.900 -0.306 0.000 1.022 1710 G CA 0.554 45.452 45.100 -0.336 0.000 0.741 1710 G HN 0.647 nan 8.290 nan 0.000 0.508 1711 K N -1.423 118.828 120.400 -0.249 0.000 2.098 1711 K HA 0.487 4.803 4.320 -0.006 0.000 0.244 1711 K C 0.140 176.568 176.600 -0.287 0.000 1.014 1711 K CA -0.768 55.400 56.287 -0.199 0.000 0.917 1711 K CB 0.530 32.977 32.500 -0.089 0.000 1.072 1711 K HN 0.210 nan 8.250 nan 0.000 0.477 1712 W N 1.263 122.344 121.300 -0.366 0.000 2.368 1712 W HA 0.196 4.853 4.660 -0.005 0.000 0.316 1712 W C -0.661 175.674 176.519 -0.306 0.000 1.375 1712 W CA -0.292 56.795 57.345 -0.429 0.000 1.261 1712 W CB 0.575 29.582 29.460 -0.755 0.000 1.298 1712 W HN 0.021 nan 8.180 nan 0.000 0.539 1713 V N 6.260 126.162 119.914 -0.020 0.000 2.334 1713 V HA 0.462 4.578 4.120 -0.006 0.000 0.281 1713 V C -0.359 175.763 176.094 0.046 0.000 1.016 1713 V CA -0.919 61.391 62.300 0.016 0.000 0.832 1713 V CB 1.093 32.905 31.823 -0.019 0.000 0.999 1713 V HN 0.262 nan 8.190 nan 0.000 0.439 1714 V N 3.676 123.622 119.914 0.053 0.000 2.876 1714 V HA 0.541 4.658 4.120 -0.006 0.000 0.312 1714 V C 0.266 176.387 176.094 0.044 0.000 1.085 1714 V CA -0.349 61.950 62.300 -0.002 0.000 0.945 1714 V CB 2.801 34.544 31.823 -0.133 0.000 1.017 1714 V HN 0.898 nan 8.190 nan 0.000 0.428 1715 S N 2.739 118.431 115.700 -0.014 0.000 2.584 1715 S HA 0.109 4.576 4.470 -0.006 0.000 0.270 1715 S C 0.843 175.551 174.600 0.180 0.000 1.346 1715 S CA 0.423 58.660 58.200 0.061 0.000 1.018 1715 S CB 0.356 63.551 63.200 -0.008 0.000 0.899 1715 S HN 0.770 nan 8.310 nan 0.000 0.542 1716 Y N 3.000 123.292 120.300 -0.014 0.000 2.352 1716 Y HA -0.063 4.483 4.550 -0.006 0.000 0.292 1716 Y C 1.398 177.267 175.900 -0.053 0.000 1.136 1716 Y CA 1.355 59.420 58.100 -0.059 0.000 1.227 1716 Y CB -0.238 38.123 38.460 -0.165 0.000 0.991 1716 Y HN 0.800 nan 8.280 nan 0.000 0.545 1717 F N -1.319 118.626 119.950 -0.007 0.000 2.333 1717 F HA -0.246 4.278 4.527 -0.006 0.000 0.300 1717 F C 2.020 177.569 175.800 -0.419 0.000 1.083 1717 F CA 0.566 58.512 58.000 -0.089 0.000 1.395 1717 F CB -0.393 38.816 39.000 0.349 0.000 1.056 1717 F HN 0.323 nan 8.300 nan 0.000 0.529 1718 W N 0.808 121.754 121.300 -0.589 0.000 2.335 1718 W HA -0.218 4.439 4.660 -0.005 0.000 0.311 1718 W C 1.994 178.040 176.519 -0.788 0.000 1.213 1718 W CA 1.695 58.372 57.345 -1.113 0.000 1.274 1718 W CB -0.840 28.260 29.460 -0.600 0.000 1.148 1718 W HN -0.226 nan 8.180 nan 0.000 0.498 1719 V N 1.033 120.466 119.914 -0.802 0.000 2.261 1719 V HA -0.348 3.769 4.120 -0.006 0.000 0.246 1719 V C 2.649 178.119 176.094 -1.041 0.000 1.047 1719 V CA 3.009 64.561 62.300 -1.245 0.000 1.015 1719 V CB -1.737 29.636 31.823 -0.750 0.000 0.642 1719 V HN 0.448 nan 8.190 nan 0.000 0.446 1720 T N -2.200 111.920 114.554 -0.723 0.000 2.915 1720 T HA -0.254 4.092 4.350 -0.006 0.000 0.269 1720 T C 1.752 176.243 174.700 -0.348 0.000 1.071 1720 T CA 1.724 63.533 62.100 -0.486 0.000 1.132 1720 T CB -0.220 68.431 68.868 -0.362 0.000 0.878 1720 T HN 0.389 nan 8.240 nan 0.000 0.479 1721 Q N 0.339 119.926 119.800 -0.356 0.000 2.354 1721 Q HA 0.270 4.607 4.340 -0.006 0.000 0.203 1721 Q C 2.464 178.298 176.000 -0.277 0.000 0.933 1721 Q CA 0.598 56.264 55.803 -0.228 0.000 0.901 1721 Q CB -0.037 28.669 28.738 -0.054 0.000 1.007 1721 Q HN 0.517 nan 8.270 nan 0.000 0.495 1722 S N -0.218 115.180 115.700 -0.504 0.000 2.428 1722 S HA -0.006 4.461 4.470 -0.006 0.000 0.230 1722 S C 1.598 176.012 174.600 -0.310 0.000 1.014 1722 S CA 0.538 58.472 58.200 -0.443 0.000 0.957 1722 S CB -0.007 62.754 63.200 -0.732 0.000 0.784 1722 S HN 0.347 nan 8.310 nan 0.000 0.499 1723 I N 0.889 121.220 120.570 -0.399 0.000 2.617 1723 I HA -0.015 4.152 4.170 -0.006 0.000 0.256 1723 I C 2.251 178.287 176.117 -0.135 0.000 1.167 1723 I CA 0.991 62.152 61.300 -0.230 0.000 1.469 1723 I CB 0.068 37.898 38.000 -0.284 0.000 1.098 1723 I HN 0.082 nan 8.210 nan 0.000 0.436 1724 K N 0.201 120.514 120.400 -0.145 0.000 2.365 1724 K HA -0.013 4.303 4.320 -0.006 0.000 0.197 1724 K C 1.120 177.687 176.600 -0.055 0.000 1.042 1724 K CA 0.766 57.001 56.287 -0.086 0.000 0.987 1724 K CB 0.341 32.792 32.500 -0.082 0.000 0.779 1724 K HN 0.311 nan 8.250 nan 0.000 0.484 1725 E N -0.659 119.507 120.200 -0.057 0.000 2.511 1725 E HA 0.015 4.361 4.350 -0.006 0.000 0.209 1725 E C 0.398 176.993 176.600 -0.008 0.000 0.986 1725 E CA 0.345 56.731 56.400 -0.023 0.000 0.974 1725 E CB 0.959 30.653 29.700 -0.010 0.000 1.030 1725 E HN 0.284 nan 8.360 nan 0.000 0.490 1726 R N 1.350 121.845 120.500 -0.008 0.000 3.989 1726 R HA -0.172 4.165 4.340 -0.006 0.000 0.377 1726 R C 0.270 176.610 176.300 0.066 0.000 1.158 1726 R CA 1.772 57.887 56.100 0.025 0.000 1.035 1726 R CB -2.676 27.631 30.300 0.011 0.000 1.557 1726 R HN -0.031 nan 8.270 nan 0.000 0.551 1727 K N -0.629 119.807 120.400 0.060 0.000 2.498 1727 K HA 0.506 4.823 4.320 -0.006 0.000 0.254 1727 K C -0.373 176.254 176.600 0.045 0.000 0.933 1727 K CA -0.938 55.402 56.287 0.089 0.000 0.806 1727 K CB 1.736 34.271 32.500 0.059 0.000 1.301 1727 K HN 0.303 nan 8.250 nan 0.000 0.432 1728 M N 4.066 123.693 119.600 0.044 0.000 2.350 1728 M HA 0.116 4.592 4.480 -0.006 0.000 0.338 1728 M C -0.132 176.196 176.300 0.047 0.000 1.559 1728 M CA -0.175 55.078 55.300 -0.078 0.000 1.217 1728 M CB -0.177 32.302 32.600 -0.202 0.000 1.808 1728 M HN 0.418 nan 8.290 nan 0.000 0.458 1729 L N 3.783 125.043 121.223 0.062 0.000 2.475 1729 L HA 0.178 4.515 4.340 -0.006 0.000 0.253 1729 L C 1.093 178.206 176.870 0.405 0.000 1.198 1729 L CA -0.266 54.706 54.840 0.221 0.000 0.814 1729 L CB 0.297 42.504 42.059 0.246 0.000 1.134 1729 L HN 0.597 nan 8.230 nan 0.000 0.478 1730 N N 0.501 119.394 118.700 0.322 0.000 2.497 1730 N HA -0.014 4.722 4.740 -0.006 0.000 0.268 1730 N C 0.410 176.012 175.510 0.154 0.000 1.171 1730 N CA 0.032 53.204 53.050 0.204 0.000 0.948 1730 N CB 1.388 39.966 38.487 0.152 0.000 1.069 1730 N HN 0.517 nan 8.380 nan 0.000 0.460 1731 E N 0.924 120.961 120.200 -0.270 0.000 2.204 1731 E HA -0.145 4.201 4.350 -0.006 0.000 0.194 1731 E C 1.170 177.583 176.600 -0.312 0.000 0.989 1731 E CA 0.948 56.931 56.400 -0.695 0.000 0.824 1731 E CB -0.065 28.840 29.700 -1.326 0.000 0.756 1731 E HN 0.615 nan 8.360 nan 0.000 0.477 1732 H N -0.047 118.899 119.070 -0.206 0.000 2.352 1732 H HA -0.131 4.421 4.556 -0.006 0.000 0.299 1732 H C 1.555 176.958 175.328 0.125 0.000 1.097 1732 H CA 2.012 58.147 56.048 0.145 0.000 1.311 1732 H CB 0.054 29.903 29.762 0.144 0.000 1.377 1732 H HN 0.364 nan 8.280 nan 0.000 0.504 1733 D N -1.762 118.770 120.400 0.220 0.000 2.370 1733 D HA 0.121 4.758 4.640 -0.006 0.000 0.230 1733 D C 0.403 176.581 176.300 -0.202 0.000 1.143 1733 D CA 0.020 54.052 54.000 0.054 0.000 0.834 1733 D CB -0.619 40.182 40.800 0.002 0.000 0.944 1733 D HN 0.453 nan 8.370 nan 0.000 0.504 1734 F N -0.820 119.112 119.950 -0.030 0.000 2.993 1734 F HA 0.224 4.747 4.527 -0.006 0.000 0.338 1734 F C 0.642 176.133 175.800 -0.515 0.000 1.199 1734 F CA -0.590 57.201 58.000 -0.349 0.000 1.069 1734 F CB 0.913 39.835 39.000 -0.129 0.000 1.294 1734 F HN 0.022 nan 8.300 nan 0.000 0.513 1735 E N 2.007 122.143 120.200 -0.107 0.000 2.392 1735 E HA 0.185 4.532 4.350 -0.006 0.000 0.264 1735 E C 0.017 176.546 176.600 -0.118 0.000 1.024 1735 E CA -0.291 56.081 56.400 -0.048 0.000 0.903 1735 E CB 1.235 30.960 29.700 0.043 0.000 0.963 1735 E HN 0.097 nan 8.360 nan 0.000 0.432 1736 V N 2.868 122.752 119.914 -0.050 0.000 2.529 1736 V HA 0.276 4.392 4.120 -0.006 0.000 0.292 1736 V C 0.888 177.020 176.094 0.063 0.000 1.028 1736 V CA 0.792 63.117 62.300 0.042 0.000 1.074 1736 V CB 1.041 32.918 31.823 0.090 0.000 0.958 1736 V HN 0.794 nan 8.190 nan 0.000 0.481 1737 R N 3.343 123.920 120.500 0.129 0.000 2.317 1737 R HA 0.636 4.973 4.340 -0.006 0.000 0.208 1737 R C 1.085 177.303 176.300 -0.137 0.000 0.914 1737 R CA 0.977 57.105 56.100 0.046 0.000 1.060 1737 R CB -0.621 29.756 30.300 0.129 0.000 1.015 1737 R HN 2.283 nan 8.270 nan 0.000 0.498 1738 G N -0.417 108.276 108.800 -0.177 0.000 2.341 1738 G HA2 0.344 4.300 3.960 -0.006 0.000 0.293 1738 G HA3 0.344 4.300 3.960 -0.006 0.000 0.293 1738 G C -2.092 172.754 174.900 -0.091 0.000 1.298 1738 G CA -0.063 44.763 45.100 -0.457 0.000 0.868 1738 G HN 0.652 nan 8.290 nan 0.000 0.540 1739 D N -2.187 118.274 120.400 0.102 0.000 2.533 1739 D HA 0.577 5.214 4.640 -0.006 0.000 0.247 1739 D C 0.782 177.125 176.300 0.072 0.000 1.056 1739 D CA -0.417 53.608 54.000 0.042 0.000 1.054 1739 D CB 1.809 42.595 40.800 -0.022 0.000 1.400 1739 D HN 0.615 nan 8.370 nan 0.000 0.533 1740 V N 0.325 120.235 119.914 -0.006 0.000 2.970 1740 V HA -0.069 4.048 4.120 -0.006 0.000 0.260 1740 V C 1.197 177.323 176.094 0.053 0.000 1.100 1740 V CA 1.090 63.400 62.300 0.017 0.000 1.122 1740 V CB -0.019 31.794 31.823 -0.017 0.000 0.721 1740 V HN 0.582 nan 8.190 nan 0.000 0.483 1741 V N -0.390 119.572 119.914 0.080 0.000 2.627 1741 V HA 0.035 4.152 4.120 -0.006 0.000 0.239 1741 V C 2.095 178.257 176.094 0.115 0.000 1.077 1741 V CA 1.314 63.673 62.300 0.099 0.000 1.103 1741 V CB -0.282 31.612 31.823 0.118 0.000 0.802 1741 V HN 0.475 nan 8.190 nan 0.000 0.482 1742 N N 0.598 119.383 118.700 0.141 0.000 2.132 1742 N HA 0.159 4.896 4.740 -0.006 0.000 0.187 1742 N C 0.752 176.343 175.510 0.135 0.000 1.038 1742 N CA 1.505 54.606 53.050 0.085 0.000 0.846 1742 N CB -0.059 38.374 38.487 -0.090 0.000 1.012 1742 N HN 0.522 nan 8.380 nan 0.000 0.429 1743 G N -2.766 106.213 108.800 0.298 0.000 2.556 1743 G HA2 0.438 4.394 3.960 -0.006 0.000 0.294 1743 G HA3 0.438 4.394 3.960 -0.006 0.000 0.294 1743 G C 0.133 175.180 174.900 0.245 0.000 1.516 1743 G CA -0.056 45.219 45.100 0.292 0.000 0.824 1743 G HN 0.258 nan 8.290 nan 0.000 0.535 1744 R N -0.286 120.288 120.500 0.125 0.000 2.316 1744 R HA 0.169 4.505 4.340 -0.006 0.000 0.202 1744 R C 1.234 177.545 176.300 0.019 0.000 1.029 1744 R CA 1.736 57.872 56.100 0.059 0.000 1.018 1744 R CB -0.313 30.015 30.300 0.047 0.000 0.888 1744 R HN 0.504 nan 8.270 nan 0.000 0.471 1745 N N -0.195 118.526 118.700 0.035 0.000 2.082 1745 N HA -0.012 4.724 4.740 -0.006 0.000 0.228 1745 N C -0.741 174.779 175.510 0.016 0.000 1.341 1745 N CA -0.319 52.738 53.050 0.012 0.000 0.873 1745 N CB 0.207 38.716 38.487 0.037 0.000 1.137 1745 N HN 0.807 nan 8.380 nan 0.000 0.505 1746 H N -0.256 118.853 119.070 0.065 0.000 2.929 1746 H HA 0.246 4.799 4.556 -0.005 0.000 0.317 1746 H C 0.056 175.418 175.328 0.057 0.000 1.031 1746 H CA 0.260 56.343 56.048 0.060 0.000 1.466 1746 H CB 0.220 30.023 29.762 0.068 0.000 1.482 1746 H HN 0.105 nan 8.280 nan 0.000 0.561 1747 Q N 4.175 124.015 119.800 0.067 0.000 2.938 1747 Q HA 0.212 4.549 4.340 -0.006 0.000 0.343 1747 Q C 1.543 177.563 176.000 0.034 0.000 1.185 1747 Q CA -0.023 55.782 55.803 0.003 0.000 0.939 1747 Q CB -0.557 28.181 28.738 0.001 0.000 1.480 1747 Q HN 0.978 nan 8.270 nan 0.000 0.442 1748 G N 1.339 110.232 108.800 0.154 0.000 2.545 1748 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.217 1748 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.217 1748 G C -0.572 174.301 174.900 -0.045 0.000 1.218 1748 G CA 1.244 46.451 45.100 0.178 0.000 0.787 1748 G HN 0.612 nan 8.290 nan 0.000 0.571 1749 P HA -0.092 nan 4.420 nan 0.000 0.215 1749 P C 2.237 179.342 177.300 -0.325 0.000 1.163 1749 P CA 3.054 66.014 63.100 -0.233 0.000 0.894 1749 P CB -0.230 31.370 31.700 -0.167 0.000 0.791 1750 K N 0.344 120.586 120.400 -0.264 0.000 2.032 1750 K HA -0.181 4.136 4.320 -0.006 0.000 0.209 1750 K C 2.231 178.664 176.600 -0.279 0.000 1.048 1750 K CA 1.970 58.073 56.287 -0.307 0.000 0.927 1750 K CB -1.675 30.703 32.500 -0.202 0.000 0.712 1750 K HN 0.087 nan 8.250 nan 0.000 0.441 1751 R N -0.484 119.904 120.500 -0.187 0.000 2.139 1751 R HA -0.070 4.266 4.340 -0.006 0.000 0.243 1751 R C 2.680 178.798 176.300 -0.303 0.000 1.145 1751 R CA 1.312 57.327 56.100 -0.142 0.000 0.976 1751 R CB -0.396 29.900 30.300 -0.006 0.000 0.866 1751 R HN 0.550 nan 8.270 nan 0.000 0.449 1752 A N 1.231 123.719 122.820 -0.554 0.000 1.930 1752 A HA -0.146 4.171 4.320 -0.006 0.000 0.215 1752 A C 1.995 179.174 177.584 -0.674 0.000 1.176 1752 A CA 1.130 52.534 52.037 -1.055 0.000 0.632 1752 A CB -0.233 18.085 19.000 -1.137 0.000 0.819 1752 A HN 0.386 nan 8.150 nan 0.000 0.445 1753 R N -0.955 119.227 120.500 -0.530 0.000 2.153 1753 R HA 0.161 4.497 4.340 -0.006 0.000 0.218 1753 R C 1.876 177.972 176.300 -0.340 0.000 1.072 1753 R CA 1.378 57.201 56.100 -0.462 0.000 0.990 1753 R CB -0.632 29.298 30.300 -0.617 0.000 0.889 1753 R HN 0.396 nan 8.270 nan 0.000 0.452 1754 E N 1.732 121.752 120.200 -0.300 0.000 2.028 1754 E HA 0.030 4.377 4.350 -0.006 0.000 0.190 1754 E C 0.953 177.469 176.600 -0.141 0.000 0.984 1754 E CA 1.196 57.483 56.400 -0.189 0.000 0.800 1754 E CB -0.262 29.350 29.700 -0.147 0.000 0.758 1754 E HN 0.359 nan 8.360 nan 0.000 0.448 1755 S N 0.309 115.924 115.700 -0.143 0.000 3.363 1755 S HA 0.483 4.950 4.470 -0.006 0.000 0.267 1755 S C 1.007 175.565 174.600 -0.070 0.000 1.288 1755 S CA 0.340 58.502 58.200 -0.063 0.000 0.948 1755 S CB 0.736 63.952 63.200 0.027 0.000 1.397 1755 S HN 0.666 nan 8.310 nan 0.000 0.493 1756 Q N 1.001 120.752 119.800 -0.081 0.000 2.391 1756 Q HA 0.134 4.470 4.340 -0.006 0.000 0.243 1756 Q C 1.547 177.529 176.000 -0.031 0.000 0.874 1756 Q CA 0.932 56.692 55.803 -0.073 0.000 0.950 1756 Q CB -1.253 27.421 28.738 -0.107 0.000 1.103 1756 Q HN 0.757 nan 8.270 nan 0.000 0.544 1757 D N 0.619 121.003 120.400 -0.026 0.000 2.084 1757 D HA 0.160 4.796 4.640 -0.006 0.000 0.194 1757 D C 1.551 177.849 176.300 -0.003 0.000 0.990 1757 D CA 1.589 55.581 54.000 -0.013 0.000 0.826 1757 D CB -0.488 40.305 40.800 -0.013 0.000 0.971 1757 D HN 0.882 nan 8.370 nan 0.000 0.453 1758 R N 0.449 120.951 120.500 0.003 0.000 2.297 1758 R HA 0.583 4.920 4.340 -0.006 0.000 0.308 1758 R C 0.037 176.351 176.300 0.024 0.000 1.029 1758 R CA -0.514 55.590 56.100 0.007 0.000 0.929 1758 R CB 0.092 30.394 30.300 0.003 0.000 1.046 1758 R HN 0.474 nan 8.270 nan 0.000 0.461 1759 K N 2.441 122.837 120.400 -0.006 0.000 2.259 1759 K HA 0.326 4.642 4.320 -0.006 0.000 0.249 1759 K C 1.209 177.700 176.600 -0.182 0.000 0.942 1759 K CA -0.600 55.664 56.287 -0.039 0.000 0.816 1759 K CB 2.082 34.572 32.500 -0.017 0.000 1.155 1759 K HN 0.633 nan 8.250 nan 0.000 0.428 1760 I N -1.914 118.371 120.570 -0.475 0.000 2.315 1760 I HA -0.108 4.058 4.170 -0.006 0.000 0.248 1760 I C 1.002 176.863 176.117 -0.425 0.000 1.117 1760 I CA 1.394 62.310 61.300 -0.640 0.000 1.404 1760 I CB -0.199 37.100 38.000 -1.168 0.000 1.071 1760 I HN 0.364 nan 8.210 nan 0.000 0.419 1761 F N 0.947 120.801 119.950 -0.160 0.000 2.798 1761 F HA 0.419 4.942 4.527 -0.006 0.000 0.291 1761 F C 2.516 178.309 175.800 -0.012 0.000 1.174 1761 F CA -0.164 57.801 58.000 -0.060 0.000 1.392 1761 F CB -0.331 38.624 39.000 -0.074 0.000 0.966 1761 F HN 0.032 nan 8.300 nan 0.000 0.509 1762 R N 1.200 121.760 120.500 0.100 0.000 2.189 1762 R HA -0.220 4.116 4.340 -0.006 0.000 0.252 1762 R C 1.707 178.054 176.300 0.079 0.000 1.134 1762 R CA 1.813 57.953 56.100 0.066 0.000 0.954 1762 R CB -1.790 28.532 30.300 0.037 0.000 0.890 1762 R HN 0.452 nan 8.270 nan 0.000 0.443 1763 G N -0.655 108.204 108.800 0.097 0.000 4.904 1763 G HA2 0.527 4.484 3.960 -0.006 0.000 0.265 1763 G HA3 0.527 4.484 3.960 -0.006 0.000 0.265 1763 G C -0.364 174.575 174.900 0.064 0.000 1.227 1763 G CA -0.426 44.707 45.100 0.056 0.000 0.926 1763 G HN 0.321 nan 8.290 nan 0.000 0.581 1764 L N -0.566 120.725 121.223 0.112 0.000 2.319 1764 L HA 0.640 4.977 4.340 -0.006 0.000 0.267 1764 L C -0.394 176.528 176.870 0.086 0.000 1.011 1764 L CA -1.043 53.865 54.840 0.114 0.000 0.818 1764 L CB 2.811 44.979 42.059 0.182 0.000 1.316 1764 L HN 0.082 nan 8.230 nan 0.000 0.432 1765 E N 1.648 121.898 120.200 0.083 0.000 2.141 1765 E HA 0.483 4.829 4.350 -0.006 0.000 0.259 1765 E C -1.293 175.476 176.600 0.281 0.000 0.883 1765 E CA -0.389 56.123 56.400 0.186 0.000 0.744 1765 E CB 1.515 31.357 29.700 0.237 0.000 1.150 1765 E HN 0.351 nan 8.360 nan 0.000 0.420 1766 I N 3.593 124.283 120.570 0.201 0.000 2.336 1766 I HA 0.244 4.411 4.170 -0.006 0.000 0.292 1766 I C -0.712 175.488 176.117 0.139 0.000 0.991 1766 I CA -0.461 60.937 61.300 0.164 0.000 1.227 1766 I CB 1.274 39.289 38.000 0.026 0.000 1.366 1766 I HN 0.534 nan 8.210 nan 0.000 0.466 1767 C N 7.445 126.840 119.300 0.159 0.000 2.322 1767 C HA 0.558 5.014 4.460 -0.006 0.000 0.324 1767 C C 0.018 175.078 174.990 0.117 0.000 1.249 1767 C CA -0.706 58.324 59.018 0.020 0.000 1.453 1767 C CB -0.606 26.989 27.740 -0.241 0.000 2.145 1767 C HN 0.864 nan 8.230 nan 0.000 0.466 1768 C N 5.616 124.985 119.300 0.115 0.000 2.499 1768 C HA 0.423 4.880 4.460 -0.006 0.000 0.386 1768 C C -0.383 174.810 174.990 0.338 0.000 1.293 1768 C CA -0.091 59.072 59.018 0.243 0.000 1.884 1768 C CB -1.220 26.570 27.740 0.084 0.000 2.509 1768 C HN 0.863 nan 8.230 nan 0.000 0.566 1769 Y N 2.054 122.497 120.300 0.239 0.000 2.446 1769 Y HA 0.647 5.194 4.550 -0.004 0.000 0.345 1769 Y C 0.580 176.466 175.900 -0.024 0.000 0.984 1769 Y CA 1.259 59.414 58.100 0.091 0.000 1.058 1769 Y CB 1.369 39.844 38.460 0.026 0.000 1.220 1769 Y HN 1.095 nan 8.280 nan 0.000 0.455 1770 G N 4.988 113.442 108.800 -0.577 0.000 2.693 1770 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.226 1770 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.226 1770 G C -2.801 171.866 174.900 -0.388 0.000 1.354 1770 G CA -0.714 44.093 45.100 -0.487 0.000 0.873 1770 G HN 0.640 nan 8.290 nan 0.000 0.562 1771 P HA 0.648 nan 4.420 nan 0.000 0.274 1771 P C -0.865 176.136 177.300 -0.499 0.000 1.237 1771 P CA 0.072 63.010 63.100 -0.269 0.000 0.793 1771 P CB 0.492 32.082 31.700 -0.183 0.000 0.977 1772 F N -0.908 119.028 119.950 -0.024 0.000 2.591 1772 F HA 0.245 4.768 4.527 -0.006 0.000 0.309 1772 F C 1.529 177.329 175.800 -0.000 0.000 1.098 1772 F CA -0.269 57.727 58.000 -0.006 0.000 0.937 1772 F CB 2.156 41.154 39.000 -0.005 0.000 1.250 1772 F HN 0.304 nan 8.300 nan 0.000 0.447 1773 T N -1.977 112.695 114.554 0.197 0.000 3.115 1773 T HA 0.063 4.410 4.350 -0.006 0.000 0.235 1773 T C 1.130 175.895 174.700 0.109 0.000 0.999 1773 T CA 0.747 62.916 62.100 0.114 0.000 1.276 1773 T CB -0.160 68.756 68.868 0.079 0.000 0.967 1773 T HN 0.390 nan 8.240 nan 0.000 0.420 1774 N N 0.468 119.236 118.700 0.112 0.000 2.388 1774 N HA 0.330 5.066 4.740 -0.006 0.000 0.176 1774 N C 0.167 175.727 175.510 0.083 0.000 1.062 1774 N CA 0.138 53.242 53.050 0.089 0.000 0.895 1774 N CB 0.137 38.678 38.487 0.090 0.000 1.018 1774 N HN 0.497 nan 8.380 nan 0.000 0.456 1775 M N 1.501 121.152 119.600 0.085 0.000 2.205 1775 M HA 0.412 4.888 4.480 -0.006 0.000 0.344 1775 M C -2.606 173.699 176.300 0.008 0.000 1.085 1775 M CA -1.922 53.407 55.300 0.049 0.000 1.001 1775 M CB 1.586 34.202 32.600 0.026 0.000 1.626 1775 M HN -0.240 nan 8.290 nan 0.000 0.442 1776 P HA 0.090 nan 4.420 nan 0.000 0.262 1776 P C 0.094 177.349 177.300 -0.076 0.000 1.199 1776 P CA 0.073 63.163 63.100 -0.016 0.000 0.763 1776 P CB 0.592 32.292 31.700 0.001 0.000 0.790 1777 T N 1.991 116.472 114.554 -0.122 0.000 2.665 1777 T HA -0.241 4.105 4.350 -0.006 0.000 0.268 1777 T C 1.195 175.804 174.700 -0.152 0.000 1.035 1777 T CA 2.235 64.188 62.100 -0.245 0.000 1.151 1777 T CB -0.877 67.871 68.868 -0.201 0.000 0.862 1777 T HN 0.600 nan 8.240 nan 0.000 0.438 1778 D N 1.246 121.602 120.400 -0.073 0.000 2.123 1778 D HA -0.178 4.458 4.640 -0.006 0.000 0.196 1778 D C 2.143 178.459 176.300 0.028 0.000 0.992 1778 D CA 0.890 54.873 54.000 -0.028 0.000 0.833 1778 D CB -0.398 40.382 40.800 -0.033 0.000 0.954 1778 D HN 0.149 nan 8.370 nan 0.000 0.455 1779 Q N -0.194 119.623 119.800 0.028 0.000 2.084 1779 Q HA -0.026 4.310 4.340 -0.006 0.000 0.202 1779 Q C 2.279 178.342 176.000 0.106 0.000 0.978 1779 Q CA 0.675 56.545 55.803 0.112 0.000 0.844 1779 Q CB -0.684 28.110 28.738 0.093 0.000 0.898 1779 Q HN 0.460 nan 8.270 nan 0.000 0.426 1780 L N 0.943 122.154 121.223 -0.020 0.000 2.083 1780 L HA -0.135 4.202 4.340 -0.006 0.000 0.209 1780 L C 1.938 178.771 176.870 -0.062 0.000 1.083 1780 L CA 1.708 56.492 54.840 -0.093 0.000 0.752 1780 L CB -0.245 41.683 42.059 -0.218 0.000 0.899 1780 L HN 0.171 nan 8.230 nan 0.000 0.433 1781 E N -1.257 118.923 120.200 -0.034 0.000 2.110 1781 E HA -0.277 4.070 4.350 -0.006 0.000 0.193 1781 E C 1.783 178.447 176.600 0.106 0.000 0.988 1781 E CA 1.501 57.904 56.400 0.005 0.000 0.804 1781 E CB -0.367 29.335 29.700 0.003 0.000 0.745 1781 E HN 0.692 nan 8.360 nan 0.000 0.458 1782 W N 1.350 122.622 121.300 -0.046 0.000 2.388 1782 W HA -0.117 4.540 4.660 -0.006 0.000 0.294 1782 W C 2.146 178.662 176.519 -0.006 0.000 1.212 1782 W CA 1.286 58.620 57.345 -0.019 0.000 1.271 1782 W CB -0.330 29.122 29.460 -0.014 0.000 1.126 1782 W HN -0.029 nan 8.180 nan 0.000 0.535 1783 M N -0.410 119.168 119.600 -0.036 0.000 2.080 1783 M HA -0.211 4.266 4.480 -0.006 0.000 0.260 1783 M C 1.739 177.970 176.300 -0.115 0.000 1.068 1783 M CA 2.141 57.341 55.300 -0.167 0.000 1.109 1783 M CB -0.781 31.767 32.600 -0.087 0.000 1.342 1783 M HN -0.138 nan 8.290 nan 0.000 0.405 1784 V N 0.607 120.489 119.914 -0.053 0.000 2.407 1784 V HA -0.297 3.819 4.120 -0.006 0.000 0.248 1784 V C 2.305 178.424 176.094 0.041 0.000 1.055 1784 V CA 2.062 64.362 62.300 0.001 0.000 1.049 1784 V CB -0.598 31.156 31.823 -0.115 0.000 0.662 1784 V HN 0.613 nan 8.190 nan 0.000 0.455 1785 Q N -1.457 118.336 119.800 -0.013 0.000 2.187 1785 Q HA -0.118 4.219 4.340 -0.006 0.000 0.199 1785 Q C 2.115 178.077 176.000 -0.064 0.000 0.957 1785 Q CA 0.939 56.743 55.803 0.003 0.000 0.857 1785 Q CB -0.001 28.777 28.738 0.066 0.000 0.929 1785 Q HN 0.409 nan 8.270 nan 0.000 0.453 1786 L N -0.463 120.627 121.223 -0.222 0.000 2.141 1786 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 1786 L C 1.722 178.515 176.870 -0.129 0.000 1.094 1786 L CA 1.292 55.960 54.840 -0.286 0.000 0.763 1786 L CB -0.484 41.246 42.059 -0.550 0.000 0.908 1786 L HN 0.289 nan 8.230 nan 0.000 0.437 1787 C N 0.072 119.335 119.300 -0.062 0.000 2.551 1787 C HA 0.431 4.888 4.460 -0.006 0.000 0.284 1787 C C 1.542 176.542 174.990 0.016 0.000 1.329 1787 C CA 0.183 59.173 59.018 -0.046 0.000 1.683 1787 C CB -1.858 25.784 27.740 -0.164 0.000 1.730 1787 C HN 0.774 nan 8.230 nan 0.000 0.591 1788 G N 0.933 109.755 108.800 0.037 0.000 2.256 1788 G HA2 0.055 4.012 3.960 -0.006 0.000 0.272 1788 G HA3 0.055 4.012 3.960 -0.006 0.000 0.272 1788 G C -0.007 174.954 174.900 0.101 0.000 1.076 1788 G CA 0.264 45.396 45.100 0.053 0.000 0.882 1788 G HN 0.882 nan 8.290 nan 0.000 0.497 1789 A N -0.786 122.107 122.820 0.122 0.000 2.284 1789 A HA 0.928 5.244 4.320 -0.006 0.000 0.317 1789 A C 0.519 178.146 177.584 0.071 0.000 1.120 1789 A CA 0.255 52.358 52.037 0.110 0.000 0.900 1789 A CB 1.509 20.557 19.000 0.080 0.000 1.319 1789 A HN 1.114 nan 8.150 nan 0.000 0.494 1790 S N -0.469 115.273 115.700 0.070 0.000 2.456 1790 S HA 0.487 4.954 4.470 -0.006 0.000 0.316 1790 S C -0.726 173.914 174.600 0.066 0.000 1.089 1790 S CA -0.362 57.878 58.200 0.067 0.000 1.101 1790 S CB 0.850 64.095 63.200 0.074 0.000 0.995 1790 S HN 0.543 nan 8.310 nan 0.000 0.468 1791 V N 5.570 125.513 119.914 0.048 0.000 2.461 1791 V HA 0.384 4.500 4.120 -0.006 0.000 0.275 1791 V C -0.202 175.897 176.094 0.009 0.000 1.047 1791 V CA -0.267 62.050 62.300 0.028 0.000 0.955 1791 V CB 1.455 33.294 31.823 0.026 0.000 0.988 1791 V HN 0.632 nan 8.190 nan 0.000 0.471 1792 V N 5.459 125.356 119.914 -0.028 0.000 2.409 1792 V HA 0.479 4.596 4.120 -0.006 0.000 0.291 1792 V C 0.791 176.808 176.094 -0.129 0.000 1.020 1792 V CA -0.127 62.109 62.300 -0.106 0.000 0.848 1792 V CB 1.392 33.078 31.823 -0.228 0.000 0.990 1792 V HN 0.954 nan 8.190 nan 0.000 0.430 1793 K N 3.171 123.516 120.400 -0.091 0.000 2.379 1793 K HA 0.272 4.588 4.320 -0.006 0.000 0.194 1793 K C 0.608 177.169 176.600 -0.065 0.000 1.031 1793 K CA 0.625 56.876 56.287 -0.061 0.000 1.037 1793 K CB 0.264 32.742 32.500 -0.036 0.000 0.824 1793 K HN 0.580 nan 8.250 nan 0.000 0.516 1794 E N -0.352 119.785 120.200 -0.105 0.000 2.272 1794 E HA 0.364 4.711 4.350 -0.006 0.000 0.269 1794 E C 0.500 176.999 176.600 -0.169 0.000 0.877 1794 E CA -0.596 55.754 56.400 -0.084 0.000 0.755 1794 E CB 1.931 31.601 29.700 -0.051 0.000 1.192 1794 E HN 0.096 nan 8.360 nan 0.000 0.422 1795 L N 1.369 122.531 121.223 -0.101 0.000 2.127 1795 L HA -0.225 4.111 4.340 -0.006 0.000 0.211 1795 L C 1.927 178.723 176.870 -0.123 0.000 1.089 1795 L CA 1.835 56.579 54.840 -0.159 0.000 0.757 1795 L CB -0.161 41.880 42.059 -0.030 0.000 0.899 1795 L HN 0.448 nan 8.230 nan 0.000 0.434 1796 S N -2.561 113.105 115.700 -0.056 0.000 2.461 1796 S HA -0.063 4.404 4.470 -0.006 0.000 0.228 1796 S C 1.631 176.228 174.600 -0.005 0.000 1.005 1796 S CA 0.681 58.878 58.200 -0.005 0.000 0.942 1796 S CB -0.076 63.127 63.200 0.005 0.000 0.776 1796 S HN 0.278 nan 8.310 nan 0.000 0.514 1797 S N 1.154 116.809 115.700 -0.074 0.000 2.754 1797 S HA 0.325 4.791 4.470 -0.006 0.000 0.223 1797 S C 0.012 174.610 174.600 -0.003 0.000 0.951 1797 S CA -0.389 57.782 58.200 -0.048 0.000 0.954 1797 S CB -0.606 62.551 63.200 -0.072 0.000 0.780 1797 S HN 0.517 nan 8.310 nan 0.000 0.509 1798 F N 2.607 122.559 119.950 0.003 0.000 2.484 1798 F HA 0.068 4.593 4.527 -0.003 0.000 0.360 1798 F C 0.851 176.647 175.800 -0.006 0.000 1.101 1798 F CA -0.338 57.660 58.000 -0.003 0.000 1.251 1798 F CB 0.634 39.629 39.000 -0.009 0.000 1.132 1798 F HN -0.065 nan 8.300 nan 0.000 0.570 1799 T N 4.470 119.171 114.554 0.244 0.000 2.738 1799 T HA 0.289 4.635 4.350 -0.006 0.000 0.298 1799 T C 0.849 175.570 174.700 0.035 0.000 0.962 1799 T CA -0.587 61.574 62.100 0.102 0.000 0.972 1799 T CB 1.041 69.950 68.868 0.069 0.000 0.928 1799 T HN 0.590 nan 8.240 nan 0.000 0.474 1800 L N 1.991 123.226 121.223 0.021 0.000 2.627 1800 L HA 0.613 4.949 4.340 -0.006 0.000 0.232 1800 L C 1.406 178.261 176.870 -0.025 0.000 1.150 1800 L CA -0.206 54.623 54.840 -0.018 0.000 0.917 1800 L CB -1.385 40.670 42.059 -0.006 0.000 1.104 1800 L HN 0.880 nan 8.230 nan 0.000 0.445 1801 G N -0.174 108.614 108.800 -0.021 0.000 2.340 1801 G HA2 0.440 4.397 3.960 -0.006 0.000 0.245 1801 G HA3 0.440 4.397 3.960 -0.006 0.000 0.245 1801 G C 0.708 175.580 174.900 -0.047 0.000 1.294 1801 G CA 0.458 45.542 45.100 -0.025 0.000 0.896 1801 G HN 1.043 nan 8.290 nan 0.000 0.522 1802 T N 0.467 114.998 114.554 -0.038 0.000 2.800 1802 T HA 0.493 4.839 4.350 -0.006 0.000 0.266 1802 T C 1.370 176.031 174.700 -0.064 0.000 0.939 1802 T CA 0.862 62.937 62.100 -0.043 0.000 1.199 1802 T CB -0.233 68.622 68.868 -0.021 0.000 0.899 1802 T HN 1.619 nan 8.240 nan 0.000 0.555 1803 G N 1.688 110.414 108.800 -0.124 0.000 3.609 1803 G HA2 0.225 4.181 3.960 -0.006 0.000 0.219 1803 G HA3 0.225 4.181 3.960 -0.006 0.000 0.219 1803 G C -0.170 174.513 174.900 -0.362 0.000 0.951 1803 G CA 0.150 45.145 45.100 -0.175 0.000 0.867 1803 G HN 0.905 nan 8.290 nan 0.000 0.478 1804 V N 2.372 122.085 119.914 -0.335 0.000 2.417 1804 V HA 0.608 4.724 4.120 -0.006 0.000 0.291 1804 V C -0.536 175.318 176.094 -0.400 0.000 1.024 1804 V CA -0.919 61.164 62.300 -0.362 0.000 0.861 1804 V CB 1.109 32.844 31.823 -0.146 0.000 0.985 1804 V HN 0.397 nan 8.190 nan 0.000 0.436 1805 H N 5.226 124.252 119.070 -0.073 0.000 2.519 1805 H HA 0.458 5.010 4.556 -0.006 0.000 0.316 1805 H C -2.508 172.693 175.328 -0.211 0.000 1.065 1805 H CA -2.061 53.908 56.048 -0.131 0.000 1.264 1805 H CB 1.212 30.919 29.762 -0.092 0.000 1.413 1805 H HN 0.464 nan 8.280 nan 0.000 0.465 1806 P HA 0.234 nan 4.420 nan 0.000 0.284 1806 P C -0.574 176.470 177.300 -0.426 0.000 1.253 1806 P CA -0.296 62.390 63.100 -0.690 0.000 0.800 1806 P CB 1.410 32.250 31.700 -1.434 0.000 0.961 1807 I N 2.141 122.587 120.570 -0.207 0.000 2.619 1807 I HA 0.266 4.433 4.170 -0.006 0.000 0.292 1807 I C -0.506 175.694 176.117 0.139 0.000 1.100 1807 I CA -1.009 60.228 61.300 -0.104 0.000 1.043 1807 I CB 2.581 40.443 38.000 -0.230 0.000 1.239 1807 I HN -0.002 nan 8.210 nan 0.000 0.420 1808 V N 6.542 126.498 119.914 0.070 0.000 2.370 1808 V HA 0.433 4.550 4.120 -0.006 0.000 0.283 1808 V C -0.219 175.924 176.094 0.082 0.000 1.023 1808 V CA -0.693 61.681 62.300 0.124 0.000 0.857 1808 V CB 1.641 33.505 31.823 0.069 0.000 0.985 1808 V HN 0.393 nan 8.190 nan 0.000 0.443 1809 V N 5.720 125.732 119.914 0.162 0.000 2.398 1809 V HA 0.630 4.746 4.120 -0.006 0.000 0.286 1809 V C -0.154 176.122 176.094 0.304 0.000 1.026 1809 V CA -0.542 61.885 62.300 0.211 0.000 0.868 1809 V CB 1.688 33.650 31.823 0.233 0.000 0.982 1809 V HN 0.564 nan 8.190 nan 0.000 0.443 1810 V N 3.894 123.941 119.914 0.222 0.000 2.841 1810 V HA 0.414 4.531 4.120 -0.006 0.000 0.310 1810 V C -0.558 175.545 176.094 0.016 0.000 1.090 1810 V CA -0.532 61.817 62.300 0.082 0.000 0.930 1810 V CB 2.241 34.093 31.823 0.048 0.000 1.014 1810 V HN 0.926 nan 8.190 nan 0.000 0.425 1811 Q N 5.059 124.706 119.800 -0.254 0.000 2.431 1811 Q HA 0.330 4.667 4.340 -0.006 0.000 0.249 1811 Q C -1.943 173.973 176.000 -0.140 0.000 1.025 1811 Q CA -1.764 53.953 55.803 -0.144 0.000 0.835 1811 Q CB 2.031 30.661 28.738 -0.180 0.000 1.207 1811 Q HN 0.480 nan 8.270 nan 0.000 0.490 1812 P HA -0.166 nan 4.420 nan 0.000 0.217 1812 P C 0.434 177.705 177.300 -0.048 0.000 1.150 1812 P CA 1.168 64.238 63.100 -0.049 0.000 0.832 1812 P CB 0.269 31.970 31.700 0.002 0.000 0.787 1813 D N -0.122 120.264 120.400 -0.023 0.000 2.269 1813 D HA -0.069 4.568 4.640 -0.006 0.000 0.208 1813 D C 1.743 178.023 176.300 -0.033 0.000 0.963 1813 D CA 1.072 55.064 54.000 -0.013 0.000 0.864 1813 D CB -1.108 39.699 40.800 0.012 0.000 0.936 1813 D HN 0.127 nan 8.370 nan 0.000 0.505 1814 A N 0.590 123.370 122.820 -0.066 0.000 2.015 1814 A HA 0.201 4.517 4.320 -0.006 0.000 0.219 1814 A C 1.589 179.120 177.584 -0.088 0.000 1.163 1814 A CA 1.061 53.049 52.037 -0.081 0.000 0.646 1814 A CB -1.530 17.384 19.000 -0.143 0.000 0.806 1814 A HN 0.463 nan 8.150 nan 0.000 0.448 1815 W N -0.556 120.686 121.300 -0.097 0.000 2.170 1815 W HA 0.548 5.205 4.660 -0.006 0.000 0.336 1815 W C 0.531 177.018 176.519 -0.053 0.000 1.283 1815 W CA -0.169 57.124 57.345 -0.085 0.000 1.224 1815 W CB -0.827 28.577 29.460 -0.094 0.000 1.132 1815 W HN 0.722 nan 8.180 nan 0.000 0.571 1822 H N -0.075 118.994 119.070 -0.001 0.000 2.586 1822 H HA 0.586 5.139 4.556 -0.006 0.000 0.273 1822 H C 1.757 177.072 175.328 -0.022 0.000 0.997 1822 H CA 0.963 57.002 56.048 -0.014 0.000 1.177 1822 H CB 0.998 30.755 29.762 -0.009 0.000 1.471 1822 H HN 0.526 nan 8.280 nan 0.000 0.538 1823 A N 0.636 123.482 122.820 0.043 0.000 2.430 1823 A HA 0.182 4.498 4.320 -0.006 0.000 0.243 1823 A C 1.547 179.107 177.584 -0.041 0.000 1.254 1823 A CA -0.193 51.853 52.037 0.015 0.000 0.914 1823 A CB -0.388 18.627 19.000 0.024 0.000 0.998 1823 A HN 0.325 nan 8.150 nan 0.000 0.515 1824 I N -0.669 119.845 120.570 -0.092 0.000 2.546 1824 I HA -0.064 4.102 4.170 -0.006 0.000 0.255 1824 I C 2.391 178.436 176.117 -0.121 0.000 1.163 1824 I CA 1.060 62.241 61.300 -0.198 0.000 1.457 1824 I CB -0.487 37.326 38.000 -0.312 0.000 1.092 1824 I HN 0.319 nan 8.210 nan 0.000 0.434 1825 G N 0.617 109.378 108.800 -0.064 0.000 2.471 1825 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.219 1825 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.219 1825 G C 1.783 176.663 174.900 -0.033 0.000 1.125 1825 G CA 1.104 46.178 45.100 -0.043 0.000 0.775 1825 G HN 0.500 nan 8.290 nan 0.000 0.548 1826 Q N -0.874 118.908 119.800 -0.030 0.000 2.137 1826 Q HA 0.285 4.621 4.340 -0.006 0.000 0.198 1826 Q C 2.762 178.750 176.000 -0.020 0.000 0.960 1826 Q CA 2.189 57.980 55.803 -0.019 0.000 0.847 1826 Q CB -0.861 27.870 28.738 -0.010 0.000 0.915 1826 Q HN 0.726 nan 8.270 nan 0.000 0.448 1827 M N -0.608 118.971 119.600 -0.035 0.000 2.254 1827 M HA 0.291 4.768 4.480 -0.006 0.000 0.265 1827 M C 1.654 177.949 176.300 -0.008 0.000 1.066 1827 M CA 1.347 56.630 55.300 -0.028 0.000 1.123 1827 M CB -1.234 31.329 32.600 -0.062 0.000 1.388 1827 M HN 1.246 nan 8.290 nan 0.000 0.425 1831 P HA 0.420 nan 4.420 nan 0.000 0.271 1831 P C -0.590 176.634 177.300 -0.126 0.000 1.216 1831 P CA -0.005 63.014 63.100 -0.134 0.000 0.776 1831 P CB 1.007 32.598 31.700 -0.182 0.000 0.881 1832 V N 3.833 123.690 119.914 -0.096 0.000 2.326 1832 V HA 0.238 4.354 4.120 -0.006 0.000 0.281 1832 V C 0.699 176.756 176.094 -0.062 0.000 1.015 1832 V CA -0.654 61.605 62.300 -0.068 0.000 0.823 1832 V CB 1.286 33.083 31.823 -0.043 0.000 1.009 1832 V HN 0.478 nan 8.190 nan 0.000 0.436 1833 V N 1.687 121.549 119.914 -0.088 0.000 3.093 1833 V HA 0.714 4.831 4.120 -0.006 0.000 0.320 1833 V C 0.383 176.523 176.094 0.077 0.000 1.093 1833 V CA -0.559 61.717 62.300 -0.039 0.000 1.016 1833 V CB 1.665 33.357 31.823 -0.217 0.000 1.096 1833 V HN 0.687 nan 8.190 nan 0.000 0.452 1834 T N 0.261 114.912 114.554 0.162 0.000 2.813 1834 T HA 0.174 4.520 4.350 -0.006 0.000 0.297 1834 T C 1.166 175.995 174.700 0.215 0.000 1.036 1834 T CA -0.098 62.116 62.100 0.189 0.000 1.044 1834 T CB 0.586 69.587 68.868 0.223 0.000 0.993 1834 T HN 0.874 nan 8.240 nan 0.000 0.535 1835 R N 0.834 121.460 120.500 0.210 0.000 2.193 1835 R HA -0.057 4.280 4.340 -0.006 0.000 0.229 1835 R C 1.592 177.955 176.300 0.104 0.000 1.110 1835 R CA 1.128 57.348 56.100 0.199 0.000 0.988 1835 R CB -0.148 30.314 30.300 0.270 0.000 0.871 1835 R HN 0.640 nan 8.270 nan 0.000 0.458 1836 E N -0.654 119.633 120.200 0.146 0.000 2.338 1836 E HA -0.190 4.157 4.350 -0.006 0.000 0.197 1836 E C 1.354 177.928 176.600 -0.043 0.000 1.007 1836 E CA 0.504 56.983 56.400 0.131 0.000 0.849 1836 E CB -0.292 29.570 29.700 0.270 0.000 0.774 1836 E HN 0.418 nan 8.360 nan 0.000 0.506 1837 W N 1.303 122.339 121.300 -0.441 0.000 2.355 1837 W HA -0.229 4.429 4.660 -0.004 0.000 0.309 1837 W C 1.907 178.162 176.519 -0.441 0.000 1.206 1837 W CA 1.498 58.250 57.345 -0.987 0.000 1.284 1837 W CB -0.507 28.494 29.460 -0.766 0.000 1.145 1837 W HN -0.168 nan 8.180 nan 0.000 0.502 1838 V N 1.477 121.098 119.914 -0.488 0.000 2.237 1838 V HA -0.353 3.763 4.120 -0.006 0.000 0.245 1838 V C 2.491 178.324 176.094 -0.434 0.000 1.046 1838 V CA 2.225 64.171 62.300 -0.590 0.000 1.007 1838 V CB -1.294 30.311 31.823 -0.363 0.000 0.638 1838 V HN 0.262 nan 8.190 nan 0.000 0.445 1839 L N -0.109 120.888 121.223 -0.377 0.000 2.042 1839 L HA -0.209 4.128 4.340 -0.006 0.000 0.210 1839 L C 2.401 179.203 176.870 -0.114 0.000 1.076 1839 L CA 1.816 56.389 54.840 -0.445 0.000 0.749 1839 L CB -0.878 40.950 42.059 -0.384 0.000 0.893 1839 L HN 0.371 nan 8.230 nan 0.000 0.432 1840 D N -0.498 119.858 120.400 -0.073 0.000 2.117 1840 D HA -0.128 4.509 4.640 -0.006 0.000 0.198 1840 D C 2.415 178.659 176.300 -0.093 0.000 0.982 1840 D CA 1.118 55.128 54.000 0.017 0.000 0.828 1840 D CB -0.064 40.816 40.800 0.134 0.000 0.967 1840 D HN 0.085 nan 8.370 nan 0.000 0.464 1841 S N -0.296 115.244 115.700 -0.267 0.000 2.382 1841 S HA -0.085 4.381 4.470 -0.006 0.000 0.228 1841 S C 2.222 176.603 174.600 -0.365 0.000 1.027 1841 S CA 0.438 58.424 58.200 -0.356 0.000 0.991 1841 S CB -0.071 62.795 63.200 -0.558 0.000 0.823 1841 S HN 0.073 nan 8.310 nan 0.000 0.469 1842 V N 1.754 121.504 119.914 -0.273 0.000 2.270 1842 V HA -0.138 3.979 4.120 -0.006 0.000 0.245 1842 V C 2.632 178.739 176.094 0.022 0.000 1.043 1842 V CA 1.728 63.930 62.300 -0.163 0.000 1.014 1842 V CB -1.131 30.632 31.823 -0.100 0.000 0.645 1842 V HN 0.526 nan 8.190 nan 0.000 0.447 1843 A N -0.431 122.463 122.820 0.123 0.000 1.933 1843 A HA -0.114 4.203 4.320 -0.006 0.000 0.218 1843 A C 2.112 179.741 177.584 0.075 0.000 1.175 1843 A CA 1.621 53.740 52.037 0.136 0.000 0.628 1843 A CB -0.517 18.686 19.000 0.338 0.000 0.814 1843 A HN 0.523 nan 8.150 nan 0.000 0.444 1844 L N -3.285 117.895 121.223 -0.070 0.000 2.478 1844 L HA 0.049 4.385 4.340 -0.006 0.000 0.223 1844 L C 0.699 177.594 176.870 0.042 0.000 1.140 1844 L CA 0.022 54.780 54.840 -0.137 0.000 0.842 1844 L CB -0.345 41.595 42.059 -0.198 0.000 0.953 1844 L HN 0.466 nan 8.230 nan 0.000 0.452 1845 Y N 1.127 121.347 120.300 -0.133 0.000 3.001 1845 Y HA -0.302 4.246 4.550 -0.005 0.000 0.207 1845 Y C 0.281 176.077 175.900 -0.173 0.000 1.231 1845 Y CA 0.904 58.895 58.100 -0.182 0.000 1.024 1845 Y CB -1.198 37.165 38.460 -0.163 0.000 1.267 1845 Y HN 0.434 nan 8.280 nan 0.000 0.501 1846 Q N 0.413 120.037 119.800 -0.294 0.000 2.295 1846 Q HA 0.573 4.910 4.340 -0.006 0.000 0.268 1846 Q C -0.668 175.171 176.000 -0.269 0.000 1.010 1846 Q CA -0.266 55.391 55.803 -0.243 0.000 0.856 1846 Q CB 0.848 29.532 28.738 -0.090 0.000 1.349 1846 Q HN 0.755 nan 8.270 nan 0.000 0.412 1847 C N 3.172 122.317 119.300 -0.259 0.000 2.595 1847 C HA 0.460 4.917 4.460 -0.006 0.000 0.374 1847 C C 0.329 175.372 174.990 0.087 0.000 1.250 1847 C CA 0.156 59.095 59.018 -0.131 0.000 1.595 1847 C CB -0.966 26.752 27.740 -0.037 0.000 2.257 1847 C HN 0.928 nan 8.230 nan 0.000 0.568 1848 Q N 3.251 123.143 119.800 0.153 0.000 2.373 1848 Q HA 0.392 4.729 4.340 -0.006 0.000 0.255 1848 Q C 0.530 176.807 176.000 0.463 0.000 0.980 1848 Q CA 0.770 56.759 55.803 0.310 0.000 0.882 1848 Q CB 0.660 29.636 28.738 0.396 0.000 1.249 1848 Q HN 0.891 nan 8.270 nan 0.000 0.438 1849 E N 2.777 123.170 120.200 0.322 0.000 2.415 1849 E HA 0.070 4.417 4.350 -0.006 0.000 0.263 1849 E C 0.392 177.165 176.600 0.289 0.000 0.995 1849 E CA 0.071 56.608 56.400 0.229 0.000 0.915 1849 E CB -0.093 29.681 29.700 0.124 0.000 0.951 1849 E HN 0.684 nan 8.360 nan 0.000 0.449 1850 L N 2.080 123.376 121.223 0.121 0.000 2.376 1850 L HA 0.046 4.382 4.340 -0.006 0.000 0.219 1850 L C 2.847 179.746 176.870 0.048 0.000 1.133 1850 L CA 1.589 56.426 54.840 -0.004 0.000 0.816 1850 L CB -0.544 41.349 42.059 -0.278 0.000 0.933 1850 L HN 0.833 nan 8.230 nan 0.000 0.449 1851 D N 0.066 120.481 120.400 0.025 0.000 2.133 1851 D HA -0.279 4.358 4.640 -0.006 0.000 0.195 1851 D C 2.231 178.516 176.300 -0.025 0.000 0.997 1851 D CA 2.125 56.120 54.000 -0.010 0.000 0.840 1851 D CB -0.854 39.937 40.800 -0.015 0.000 0.947 1851 D HN 0.542 nan 8.370 nan 0.000 0.452 1852 T N -3.409 111.107 114.554 -0.063 0.000 3.023 1852 T HA 0.018 4.365 4.350 -0.006 0.000 0.266 1852 T C 1.561 176.113 174.700 -0.246 0.000 1.093 1852 T CA 1.140 63.118 62.100 -0.203 0.000 1.129 1852 T CB -0.474 68.186 68.868 -0.345 0.000 0.899 1852 T HN 0.655 nan 8.240 nan 0.000 0.491 1853 Y N 0.405 120.726 120.300 0.035 0.000 2.462 1853 Y HA 0.510 5.056 4.550 -0.007 0.000 0.261 1853 Y C 0.915 176.814 175.900 -0.003 0.000 1.146 1853 Y CA -0.924 57.205 58.100 0.049 0.000 1.283 1853 Y CB 0.077 38.606 38.460 0.115 0.000 1.090 1853 Y HN 0.141 nan 8.280 nan 0.000 0.526 1854 L N 1.592 122.866 121.223 0.084 0.000 2.462 1854 L HA 0.074 4.411 4.340 -0.006 0.000 0.272 1854 L C -0.505 176.385 176.870 0.033 0.000 1.166 1854 L CA 0.063 54.915 54.840 0.020 0.000 0.880 1854 L CB 0.489 42.535 42.059 -0.021 0.000 1.142 1854 L HN 0.115 nan 8.230 nan 0.000 0.473 1855 I N 6.864 127.456 120.570 0.038 0.000 2.315 1855 I HA 0.235 4.401 4.170 -0.006 0.000 0.291 1855 I C -1.402 174.753 176.117 0.063 0.000 1.006 1855 I CA -1.389 59.951 61.300 0.067 0.000 1.265 1855 I CB 0.989 39.039 38.000 0.084 0.000 1.387 1855 I HN 0.519 nan 8.210 nan 0.000 0.475 1856 P HA 0.000 nan 4.420 nan 0.000 0.216 1856 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1856 P CB 0.000 31.684 31.700 -0.027 0.000 0.726