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_C DATA FIRST_RESID 1648 DATA SEQUENCE KRMSMVVSGL TPEEFMLVYK FARKHHITLT NLITEETTHV VMKTDAXFVC DATA SEQUENCE ERTLKYFLGI AGGKWVVSYF WVTQSIKERK MLNEHDFEVR GDVVNGRNHQ DATA SEQUENCE GPKRARESQD RKIFRGLEIC CYGPFTNMPT DQLEWMVQLC GASVVKELSS DATA SEQUENCE FTLGTGVHPI VVVQPDAWTX XXGFHAIGQM CEAPVVTREW VLDSVALYQC DATA SEQUENCE QELDTYLIPQ IP 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 1648 K HA 0.000 nan 4.320 nan 0.000 0.191 1648 K C 0.000 176.626 176.600 0.044 0.000 0.988 1648 K CA 0.000 56.311 56.287 0.041 0.000 0.838 1648 K CB 0.000 32.519 32.500 0.031 0.000 1.064 1649 R N 1.912 122.444 120.500 0.054 0.000 2.439 1649 R HA 0.351 4.691 4.340 -0.000 0.000 0.310 1649 R C -1.141 175.206 176.300 0.077 0.000 0.955 1649 R CA -0.412 55.721 56.100 0.056 0.000 0.853 1649 R CB 1.345 31.674 30.300 0.049 0.000 1.171 1649 R HN 0.045 nan 8.270 nan 0.000 0.449 1650 M N 2.962 122.605 119.600 0.071 0.000 2.246 1650 M HA 0.060 4.540 4.480 -0.000 0.000 0.350 1650 M C -0.729 175.621 176.300 0.083 0.000 1.406 1650 M CA 0.902 56.251 55.300 0.081 0.000 1.089 1650 M CB 0.745 33.350 32.600 0.009 0.000 1.782 1650 M HN 0.500 nan 8.290 nan 0.000 0.457 1651 S N 6.182 121.958 115.700 0.126 0.000 2.776 1651 S HA 0.518 4.988 4.470 -0.000 0.000 0.284 1651 S C -0.667 174.032 174.600 0.166 0.000 1.160 1651 S CA -0.844 57.434 58.200 0.129 0.000 1.051 1651 S CB 0.847 64.122 63.200 0.125 0.000 1.037 1651 S HN 0.829 nan 8.310 nan 0.000 0.485 1652 M N 2.905 122.600 119.600 0.158 0.000 2.219 1652 M HA 0.676 5.156 4.480 -0.000 0.000 0.280 1652 M C -0.542 175.883 176.300 0.210 0.000 1.189 1652 M CA -0.707 54.713 55.300 0.199 0.000 1.010 1652 M CB 1.436 34.156 32.600 0.200 0.000 1.422 1652 M HN 0.413 nan 8.290 nan 0.000 0.504 1653 V N 0.683 120.731 119.914 0.224 0.000 2.966 1653 V HA 0.422 4.542 4.120 -0.000 0.000 0.288 1653 V C -1.297 174.931 176.094 0.223 0.000 1.380 1653 V CA -0.697 61.735 62.300 0.219 0.000 0.966 1653 V CB 2.537 34.469 31.823 0.181 0.000 1.115 1653 V HN 0.617 nan 8.190 nan 0.000 0.436 1654 V N 3.560 123.621 119.914 0.244 0.000 2.975 1654 V HA 0.897 5.017 4.120 -0.000 0.000 0.318 1654 V C 0.012 176.203 176.094 0.161 0.000 1.077 1654 V CA -0.434 62.007 62.300 0.235 0.000 1.000 1654 V CB 1.940 33.959 31.823 0.327 0.000 1.066 1654 V HN 0.955 nan 8.190 nan 0.000 0.452 1655 S N 0.824 116.602 115.700 0.130 0.000 2.614 1655 S HA 0.605 5.075 4.470 -0.000 0.000 0.275 1655 S C 0.135 174.761 174.600 0.042 0.000 1.161 1655 S CA 0.357 58.606 58.200 0.082 0.000 0.969 1655 S CB 1.049 64.305 63.200 0.094 0.000 1.059 1655 S HN 2.344 nan 8.310 nan 0.000 0.482 1656 G N 3.222 112.030 108.800 0.013 0.000 2.314 1656 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 1656 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.292 1656 G C -0.434 174.436 174.900 -0.051 0.000 1.059 1656 G CA 0.896 45.986 45.100 -0.017 0.000 0.982 1656 G HN 1.409 nan 8.290 nan 0.000 0.505 1657 L N -2.617 118.570 121.223 -0.061 0.000 2.424 1657 L HA 0.891 5.231 4.340 -0.000 0.000 0.258 1657 L C 0.630 177.459 176.870 -0.068 0.000 0.995 1657 L CA -0.925 53.843 54.840 -0.121 0.000 0.821 1657 L CB 1.186 43.088 42.059 -0.263 0.000 1.383 1657 L HN 0.318 nan 8.230 nan 0.000 0.410 1658 T N -1.888 112.620 114.554 -0.077 0.000 2.937 1658 T HA 0.134 4.484 4.350 -0.000 0.000 0.316 1658 T C -1.533 173.179 174.700 0.020 0.000 1.079 1658 T CA -0.656 61.423 62.100 -0.034 0.000 1.131 1658 T CB 0.198 69.045 68.868 -0.036 0.000 1.000 1658 T HN 0.647 nan 8.240 nan 0.000 0.549 1659 P HA -0.195 nan 4.420 nan 0.000 0.216 1659 P C 1.314 178.698 177.300 0.140 0.000 1.154 1659 P CA 1.408 64.560 63.100 0.086 0.000 0.865 1659 P CB 0.149 31.863 31.700 0.024 0.000 0.789 1660 E N -0.106 120.134 120.200 0.065 0.000 2.058 1660 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 1660 E C 2.152 178.784 176.600 0.053 0.000 0.997 1660 E CA 1.425 57.855 56.400 0.050 0.000 0.801 1660 E CB -0.283 29.429 29.700 0.020 0.000 0.746 1660 E HN 0.369 nan 8.360 nan 0.000 0.450 1661 E N -0.503 119.708 120.200 0.019 0.000 2.072 1661 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 1661 E C 1.842 178.487 176.600 0.075 0.000 0.985 1661 E CA 0.828 57.215 56.400 -0.022 0.000 0.801 1661 E CB -0.210 29.321 29.700 -0.282 0.000 0.750 1661 E HN 0.241 nan 8.360 nan 0.000 0.452 1662 F N 1.451 121.386 119.950 -0.025 0.000 2.115 1662 F HA -0.310 4.218 4.527 0.000 0.000 0.300 1662 F C 2.087 177.944 175.800 0.096 0.000 1.092 1662 F CA 1.385 59.406 58.000 0.037 0.000 1.245 1662 F CB -0.084 38.925 39.000 0.014 0.000 0.995 1662 F HN -0.010 nan 8.300 nan 0.000 0.481 1663 M N 0.043 119.653 119.600 0.017 0.000 2.106 1663 M HA -0.251 4.229 4.480 -0.000 0.000 0.259 1663 M C 2.432 178.710 176.300 -0.037 0.000 1.068 1663 M CA 1.608 56.889 55.300 -0.031 0.000 1.100 1663 M CB -1.543 31.088 32.600 0.052 0.000 1.351 1663 M HN 0.311 nan 8.290 nan 0.000 0.404 1664 L N -0.727 120.496 121.223 -0.001 0.000 2.042 1664 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 1664 L C 2.393 179.255 176.870 -0.012 0.000 1.076 1664 L CA 0.905 55.750 54.840 0.008 0.000 0.749 1664 L CB -0.493 41.588 42.059 0.036 0.000 0.893 1664 L HN 0.086 nan 8.230 nan 0.000 0.432 1665 V N -1.442 118.439 119.914 -0.056 0.000 2.358 1665 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 1665 V C 2.129 178.171 176.094 -0.086 0.000 1.047 1665 V CA 1.719 63.979 62.300 -0.067 0.000 1.035 1665 V CB -0.802 30.989 31.823 -0.054 0.000 0.658 1665 V HN 0.396 nan 8.190 nan 0.000 0.452 1666 Y N 1.393 121.450 120.300 -0.405 0.000 2.128 1666 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 1666 Y C 2.687 178.494 175.900 -0.155 0.000 1.154 1666 Y CA 2.278 60.181 58.100 -0.329 0.000 1.149 1666 Y CB -0.195 38.017 38.460 -0.412 0.000 0.976 1666 Y HN 0.118 nan 8.280 nan 0.000 0.505 1667 K N -0.660 119.690 120.400 -0.083 0.000 2.097 1667 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 1667 K C 2.155 178.647 176.600 -0.180 0.000 1.050 1667 K CA 1.558 57.764 56.287 -0.134 0.000 0.938 1667 K CB -0.663 31.809 32.500 -0.046 0.000 0.718 1667 K HN 0.391 nan 8.250 nan 0.000 0.442 1668 F N 1.362 121.166 119.950 -0.245 0.000 2.113 1668 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 1668 F C 2.171 177.834 175.800 -0.228 0.000 1.103 1668 F CA 1.666 59.527 58.000 -0.232 0.000 1.248 1668 F CB -0.326 38.553 39.000 -0.202 0.000 0.999 1668 F HN 0.094 nan 8.300 nan 0.000 0.475 1669 A N 0.253 123.044 122.820 -0.048 0.000 1.930 1669 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 1669 A C 2.324 179.719 177.584 -0.315 0.000 1.175 1669 A CA 1.370 53.331 52.037 -0.125 0.000 0.627 1669 A CB -0.662 18.295 19.000 -0.071 0.000 0.815 1669 A HN 0.393 nan 8.150 nan 0.000 0.443 1670 R N -0.584 119.642 120.500 -0.457 0.000 2.092 1670 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 1670 R C 2.231 178.204 176.300 -0.545 0.000 1.119 1670 R CA 1.567 57.374 56.100 -0.488 0.000 0.970 1670 R CB -0.192 29.803 30.300 -0.510 0.000 0.864 1670 R HN 0.527 nan 8.270 nan 0.000 0.440 1671 K N -0.298 119.733 120.400 -0.614 0.000 1.984 1671 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 1671 K C 1.322 177.396 176.600 -0.877 0.000 1.046 1671 K CA 1.122 56.938 56.287 -0.785 0.000 0.934 1671 K CB 0.087 31.996 32.500 -0.985 0.000 0.717 1671 K HN 0.317 nan 8.250 nan 0.000 0.438 1672 H N -0.706 118.053 119.070 -0.518 0.000 2.538 1672 H HA 0.101 4.657 4.556 0.000 0.000 0.286 1672 H C -0.176 175.062 175.328 -0.149 0.000 1.035 1672 H CA 0.331 56.170 56.048 -0.350 0.000 1.169 1672 H CB 0.134 29.637 29.762 -0.432 0.000 1.417 1672 H HN 0.402 nan 8.280 nan 0.000 0.567 1673 H N -1.162 117.831 119.070 -0.129 0.000 3.631 1673 H HA -0.151 4.405 4.556 -0.000 0.000 0.202 1673 H C 0.475 175.772 175.328 -0.052 0.000 1.029 1673 H CA 0.865 56.859 56.048 -0.090 0.000 1.208 1673 H CB -1.818 27.906 29.762 -0.064 0.000 1.124 1673 H HN 0.349 nan 8.280 nan 0.000 0.329 1674 I N 2.546 123.143 120.570 0.044 0.000 2.692 1674 I HA 0.004 4.174 4.170 -0.000 0.000 0.284 1674 I C 1.222 177.368 176.117 0.048 0.000 1.159 1674 I CA 0.519 61.853 61.300 0.058 0.000 1.423 1674 I CB 0.614 38.665 38.000 0.085 0.000 1.380 1674 I HN -0.052 nan 8.210 nan 0.000 0.580 1675 T N 6.625 121.219 114.554 0.066 0.000 2.926 1675 T HA 0.336 4.686 4.350 -0.000 0.000 0.307 1675 T C -0.345 174.421 174.700 0.110 0.000 1.059 1675 T CA -0.044 62.105 62.100 0.081 0.000 1.122 1675 T CB 0.777 69.697 68.868 0.087 0.000 0.972 1675 T HN 0.317 nan 8.240 nan 0.000 0.545 1676 L N 3.549 124.855 121.223 0.138 0.000 2.541 1676 L HA 0.459 4.799 4.340 -0.000 0.000 0.266 1676 L C -0.067 176.943 176.870 0.234 0.000 0.966 1676 L CA -0.393 54.565 54.840 0.197 0.000 0.871 1676 L CB 1.306 43.487 42.059 0.203 0.000 1.232 1676 L HN 0.824 nan 8.230 nan 0.000 0.408 1677 T N 0.605 115.288 114.554 0.215 0.000 2.929 1677 T HA 0.357 4.707 4.350 -0.000 0.000 0.284 1677 T C 0.909 175.733 174.700 0.206 0.000 1.014 1677 T CA -0.039 62.175 62.100 0.191 0.000 1.051 1677 T CB 1.162 70.117 68.868 0.145 0.000 1.028 1677 T HN 0.734 nan 8.240 nan 0.000 0.485 1678 N N 1.245 120.031 118.700 0.143 0.000 2.416 1678 N HA 0.091 4.830 4.740 -0.000 0.000 0.177 1678 N C 0.102 175.644 175.510 0.053 0.000 1.036 1678 N CA 0.010 53.095 53.050 0.059 0.000 0.901 1678 N CB -0.033 38.424 38.487 -0.051 0.000 0.976 1678 N HN 0.487 nan 8.380 nan 0.000 0.444 1679 L N 0.707 121.978 121.223 0.080 0.000 2.341 1679 L HA 0.441 4.781 4.340 -0.000 0.000 0.267 1679 L C -0.652 176.293 176.870 0.125 0.000 1.009 1679 L CA -1.180 53.713 54.840 0.088 0.000 0.819 1679 L CB 2.597 44.695 42.059 0.065 0.000 1.323 1679 L HN 0.114 nan 8.230 nan 0.000 0.425 1680 I N 2.328 122.992 120.570 0.156 0.000 2.278 1680 I HA 0.107 4.277 4.170 -0.000 0.000 0.296 1680 I C 0.732 177.011 176.117 0.271 0.000 1.121 1680 I CA -0.014 61.408 61.300 0.203 0.000 1.267 1680 I CB 0.569 38.687 38.000 0.198 0.000 1.447 1680 I HN 0.770 nan 8.210 nan 0.000 0.509 1681 T N 3.005 117.680 114.554 0.201 0.000 2.729 1681 T HA 0.132 4.482 4.350 -0.000 0.000 0.298 1681 T C 1.238 176.124 174.700 0.310 0.000 1.013 1681 T CA -0.215 61.986 62.100 0.167 0.000 0.957 1681 T CB 0.782 69.701 68.868 0.084 0.000 1.130 1681 T HN 0.653 nan 8.240 nan 0.000 0.526 1682 E N -0.136 120.219 120.200 0.257 0.000 2.427 1682 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 1682 E C 1.265 177.988 176.600 0.205 0.000 1.028 1682 E CA 0.742 57.355 56.400 0.355 0.000 0.864 1682 E CB -0.272 29.643 29.700 0.358 0.000 0.813 1682 E HN 0.741 nan 8.360 nan 0.000 0.514 1683 E N 0.913 121.204 120.200 0.151 0.000 2.482 1683 E HA 0.033 4.383 4.350 -0.000 0.000 0.196 1683 E C -0.166 176.514 176.600 0.133 0.000 1.047 1683 E CA 0.356 56.829 56.400 0.121 0.000 0.869 1683 E CB 0.021 29.779 29.700 0.098 0.000 0.836 1683 E HN 0.109 nan 8.360 nan 0.000 0.520 1684 T N 0.415 115.060 114.554 0.152 0.000 2.817 1684 T HA 0.031 4.381 4.350 -0.000 0.000 0.295 1684 T C 1.158 175.942 174.700 0.139 0.000 0.958 1684 T CA 0.656 62.849 62.100 0.155 0.000 1.157 1684 T CB 0.993 69.957 68.868 0.159 0.000 0.898 1684 T HN 0.252 nan 8.240 nan 0.000 0.536 1685 T N -0.048 114.620 114.554 0.189 0.000 3.001 1685 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 1685 T C 0.172 174.930 174.700 0.097 0.000 1.040 1685 T CA 0.011 62.220 62.100 0.181 0.000 0.985 1685 T CB 0.047 69.079 68.868 0.273 0.000 1.011 1685 T HN 0.601 nan 8.240 nan 0.000 0.509 1686 H N 0.024 119.152 119.070 0.096 0.000 2.840 1686 H HA 0.648 5.204 4.556 -0.000 0.000 0.340 1686 H C -1.441 173.937 175.328 0.084 0.000 1.004 1686 H CA -0.656 55.442 56.048 0.082 0.000 1.288 1686 H CB 1.983 31.758 29.762 0.023 0.000 1.607 1686 H HN 0.008 nan 8.280 nan 0.000 0.522 1687 V N 4.627 124.626 119.914 0.141 0.000 2.357 1687 V HA 0.264 4.384 4.120 -0.000 0.000 0.284 1687 V C -0.357 175.825 176.094 0.146 0.000 1.018 1687 V CA -0.702 61.677 62.300 0.131 0.000 0.841 1687 V CB 1.491 33.358 31.823 0.072 0.000 0.991 1687 V HN 0.516 nan 8.190 nan 0.000 0.437 1688 V N 7.389 127.413 119.914 0.184 0.000 2.333 1688 V HA 0.521 4.641 4.120 -0.000 0.000 0.274 1688 V C 0.120 176.336 176.094 0.203 0.000 1.028 1688 V CA -0.268 62.155 62.300 0.205 0.000 0.851 1688 V CB 1.159 33.144 31.823 0.270 0.000 1.000 1688 V HN 0.885 nan 8.190 nan 0.000 0.456 1689 M N 2.918 122.632 119.600 0.190 0.000 2.530 1689 M HA 0.637 5.117 4.480 -0.000 0.000 0.307 1689 M C -0.573 175.845 176.300 0.195 0.000 1.161 1689 M CA -1.031 54.365 55.300 0.160 0.000 0.903 1689 M CB 2.040 34.708 32.600 0.112 0.000 1.711 1689 M HN 0.350 nan 8.290 nan 0.000 0.451 1690 K N 1.983 122.460 120.400 0.129 0.000 2.448 1690 K HA 0.256 4.576 4.320 -0.000 0.000 0.278 1690 K C -0.368 176.366 176.600 0.223 0.000 1.009 1690 K CA 0.633 57.017 56.287 0.161 0.000 0.995 1690 K CB 0.595 33.097 32.500 0.004 0.000 0.917 1690 K HN 0.915 nan 8.250 nan 0.000 0.481 1691 T N -0.353 114.443 114.554 0.402 0.000 2.626 1691 T HA 0.303 4.653 4.350 -0.000 0.000 0.279 1691 T C -0.362 174.591 174.700 0.421 0.000 0.983 1691 T CA -0.408 61.911 62.100 0.364 0.000 1.059 1691 T CB 1.044 70.142 68.868 0.383 0.000 1.396 1691 T HN 0.617 nan 8.240 nan 0.000 0.519 1692 D N -0.960 119.574 120.400 0.223 0.000 2.539 1692 D HA 0.505 5.145 4.640 -0.000 0.000 0.232 1692 D C 0.808 177.049 176.300 -0.098 0.000 1.256 1692 D CA 0.282 54.354 54.000 0.120 0.000 0.810 1692 D CB -0.336 40.519 40.800 0.091 0.000 1.090 1692 D HN 1.237 nan 8.370 nan 0.000 0.519 1696 V N 1.643 121.634 119.914 0.127 0.000 2.555 1696 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 1696 V C 0.743 176.869 176.094 0.053 0.000 1.044 1696 V CA -0.632 61.708 62.300 0.066 0.000 1.026 1696 V CB 0.813 32.651 31.823 0.026 0.000 0.981 1696 V HN 0.702 nan 8.190 nan 0.000 0.480 1697 C N 3.439 122.720 119.300 -0.033 0.000 2.973 1697 C HA 0.756 5.216 4.460 -0.000 0.000 0.329 1697 C C -0.068 174.799 174.990 -0.204 0.000 1.327 1697 C CA -0.955 58.007 59.018 -0.094 0.000 1.632 1697 C CB 1.560 29.227 27.740 -0.121 0.000 2.098 1697 C HN 0.823 nan 8.230 nan 0.000 0.469 1698 E N 0.422 120.506 120.200 -0.194 0.000 2.345 1698 E HA 0.300 4.650 4.350 -0.000 0.000 0.259 1698 E C -0.664 175.696 176.600 -0.399 0.000 1.117 1698 E CA -0.224 56.051 56.400 -0.207 0.000 0.913 1698 E CB 0.679 30.314 29.700 -0.108 0.000 1.057 1698 E HN 0.541 nan 8.360 nan 0.000 0.432 1699 R N 0.841 121.148 120.500 -0.321 0.000 2.221 1699 R HA 0.230 4.570 4.340 -0.000 0.000 0.327 1699 R C -0.024 176.161 176.300 -0.192 0.000 1.033 1699 R CA -0.019 55.828 56.100 -0.422 0.000 0.887 1699 R CB 0.820 30.998 30.300 -0.203 0.000 1.057 1699 R HN 0.580 nan 8.270 nan 0.000 0.455 1700 T N -0.582 113.850 114.554 -0.204 0.000 2.907 1700 T HA 0.217 4.567 4.350 -0.000 0.000 0.290 1700 T C 0.770 175.564 174.700 0.157 0.000 1.066 1700 T CA -1.008 61.108 62.100 0.028 0.000 1.012 1700 T CB 1.209 70.094 68.868 0.028 0.000 1.184 1700 T HN 0.378 nan 8.240 nan 0.000 0.522 1701 L N 1.192 122.568 121.223 0.254 0.000 2.012 1701 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 1701 L C 2.570 179.569 176.870 0.214 0.000 1.073 1701 L CA 1.884 56.908 54.840 0.307 0.000 0.748 1701 L CB -0.801 41.376 42.059 0.196 0.000 0.891 1701 L HN 0.801 nan 8.230 nan 0.000 0.431 1702 K N -1.573 118.912 120.400 0.141 0.000 2.063 1702 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 1702 K C 2.151 178.787 176.600 0.061 0.000 1.048 1702 K CA 2.061 58.408 56.287 0.101 0.000 0.928 1702 K CB -0.612 31.950 32.500 0.103 0.000 0.713 1702 K HN 0.414 nan 8.250 nan 0.000 0.442 1703 Y N 0.705 120.945 120.300 -0.101 0.000 2.165 1703 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 1703 Y C 1.727 177.480 175.900 -0.245 0.000 1.155 1703 Y CA 1.617 59.587 58.100 -0.216 0.000 1.164 1703 Y CB -0.392 37.856 38.460 -0.353 0.000 0.978 1703 Y HN -0.028 nan 8.280 nan 0.000 0.513 1704 F N -0.537 119.362 119.950 -0.084 0.000 2.186 1704 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 1704 F C 2.215 177.867 175.800 -0.246 0.000 1.090 1704 F CA 1.071 58.953 58.000 -0.197 0.000 1.307 1704 F CB -0.471 38.487 39.000 -0.071 0.000 1.019 1704 F HN 0.007 nan 8.300 nan 0.000 0.489 1705 L N -0.470 120.741 121.223 -0.020 0.000 2.313 1705 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 1705 L C 2.635 179.371 176.870 -0.224 0.000 1.119 1705 L CA 0.838 55.567 54.840 -0.184 0.000 0.809 1705 L CB -1.041 40.924 42.059 -0.157 0.000 0.933 1705 L HN 0.236 nan 8.230 nan 0.000 0.449 1706 G N 0.620 109.309 108.800 -0.185 0.000 2.414 1706 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 1706 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 1706 G C 1.535 176.267 174.900 -0.281 0.000 1.188 1706 G CA 0.541 45.520 45.100 -0.202 0.000 0.783 1706 G HN 0.254 nan 8.290 nan 0.000 0.537 1707 I N 1.485 121.846 120.570 -0.349 0.000 2.226 1707 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 1707 I C 3.292 179.259 176.117 -0.250 0.000 1.100 1707 I CA 0.951 62.048 61.300 -0.339 0.000 1.374 1707 I CB -0.274 37.503 38.000 -0.372 0.000 1.057 1707 I HN 0.235 nan 8.210 nan 0.000 0.413 1708 A N 1.105 123.800 122.820 -0.209 0.000 1.902 1708 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 1708 A C 2.442 179.886 177.584 -0.234 0.000 1.181 1708 A CA 1.947 53.873 52.037 -0.186 0.000 0.623 1708 A CB -1.399 17.453 19.000 -0.248 0.000 0.818 1708 A HN 0.465 nan 8.150 nan 0.000 0.443 1709 G N -1.516 107.113 108.800 -0.286 0.000 2.422 1709 G HA2 0.277 4.237 3.960 -0.000 0.000 0.218 1709 G HA3 0.277 4.237 3.960 -0.000 0.000 0.218 1709 G C 1.240 175.999 174.900 -0.235 0.000 1.140 1709 G CA 0.809 45.761 45.100 -0.247 0.000 0.775 1709 G HN 1.779 nan 8.290 nan 0.000 0.545 1710 G N -0.336 108.284 108.800 -0.299 0.000 2.203 1710 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.231 1710 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.231 1710 G C 0.305 174.985 174.900 -0.365 0.000 1.058 1710 G CA 0.330 45.204 45.100 -0.377 0.000 0.781 1710 G HN 0.660 nan 8.290 nan 0.000 0.496 1711 K N -1.459 118.752 120.400 -0.316 0.000 2.318 1711 K HA 0.446 4.766 4.320 -0.000 0.000 0.243 1711 K C -0.197 176.157 176.600 -0.409 0.000 1.047 1711 K CA -0.717 55.415 56.287 -0.259 0.000 0.937 1711 K CB 0.801 33.217 32.500 -0.140 0.000 1.225 1711 K HN 0.117 nan 8.250 nan 0.000 0.506 1712 W N 1.388 122.452 121.300 -0.394 0.000 2.433 1712 W HA 0.208 4.868 4.660 -0.000 0.000 0.331 1712 W C -0.699 175.638 176.519 -0.303 0.000 1.110 1712 W CA -0.446 56.630 57.345 -0.448 0.000 1.450 1712 W CB 0.614 29.605 29.460 -0.781 0.000 1.348 1712 W HN 0.061 nan 8.180 nan 0.000 0.415 1713 V N 6.041 125.893 119.914 -0.105 0.000 2.353 1713 V HA 0.290 4.410 4.120 -0.000 0.000 0.264 1713 V C 0.031 176.152 176.094 0.046 0.000 1.049 1713 V CA -0.723 61.565 62.300 -0.020 0.000 0.896 1713 V CB 0.237 32.021 31.823 -0.066 0.000 1.025 1713 V HN 0.170 nan 8.190 nan 0.000 0.475 1714 V N 3.622 123.578 119.914 0.071 0.000 2.680 1714 V HA 0.437 4.557 4.120 -0.000 0.000 0.309 1714 V C 0.421 176.555 176.094 0.068 0.000 1.052 1714 V CA -0.516 61.809 62.300 0.043 0.000 0.908 1714 V CB 2.349 34.128 31.823 -0.073 0.000 1.001 1714 V HN 0.847 nan 8.190 nan 0.000 0.431 1715 S N 2.481 118.190 115.700 0.014 0.000 2.558 1715 S HA 0.008 4.478 4.470 -0.000 0.000 0.288 1715 S C 0.907 175.644 174.600 0.229 0.000 1.318 1715 S CA 0.217 58.469 58.200 0.087 0.000 1.056 1715 S CB 0.104 63.177 63.200 -0.211 0.000 0.853 1715 S HN 0.762 nan 8.310 nan 0.000 0.505 1716 Y N 4.907 125.313 120.300 0.176 0.000 2.315 1716 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 1716 Y C 1.193 177.105 175.900 0.020 0.000 1.154 1716 Y CA 1.613 59.763 58.100 0.083 0.000 1.229 1716 Y CB -0.314 38.161 38.460 0.026 0.000 0.980 1716 Y HN 0.798 nan 8.280 nan 0.000 0.540 1717 F N -1.024 118.889 119.950 -0.060 0.000 2.307 1717 F HA -0.208 4.319 4.527 0.000 0.000 0.301 1717 F C 2.066 177.678 175.800 -0.313 0.000 1.076 1717 F CA 1.533 59.482 58.000 -0.085 0.000 1.383 1717 F CB -0.956 38.203 39.000 0.264 0.000 1.055 1717 F HN 0.337 nan 8.300 nan 0.000 0.526 1718 W N 0.761 121.715 121.300 -0.577 0.000 2.318 1718 W HA -0.245 4.415 4.660 -0.000 0.000 0.313 1718 W C 2.110 178.114 176.519 -0.860 0.000 1.221 1718 W CA 2.275 58.889 57.345 -1.219 0.000 1.266 1718 W CB -0.786 28.140 29.460 -0.890 0.000 1.150 1718 W HN -0.177 nan 8.180 nan 0.000 0.496 1719 V N 1.276 120.583 119.914 -1.012 0.000 2.295 1719 V HA -0.358 3.762 4.120 -0.000 0.000 0.246 1719 V C 2.504 177.990 176.094 -1.013 0.000 1.049 1719 V CA 2.919 64.333 62.300 -1.477 0.000 1.024 1719 V CB -1.836 29.241 31.823 -1.243 0.000 0.648 1719 V HN 0.439 nan 8.190 nan 0.000 0.447 1720 T N -1.447 112.603 114.554 -0.840 0.000 2.701 1720 T HA -0.298 4.052 4.350 -0.000 0.000 0.263 1720 T C 1.858 176.375 174.700 -0.305 0.000 1.040 1720 T CA 1.636 63.423 62.100 -0.521 0.000 1.147 1720 T CB -0.473 68.084 68.868 -0.518 0.000 0.865 1720 T HN 0.340 nan 8.240 nan 0.000 0.426 1721 Q N 0.926 120.587 119.800 -0.233 0.000 2.291 1721 Q HA 0.023 4.363 4.340 -0.000 0.000 0.206 1721 Q C 2.411 178.344 176.000 -0.112 0.000 0.976 1721 Q CA 1.164 56.940 55.803 -0.046 0.000 0.875 1721 Q CB -0.484 28.377 28.738 0.204 0.000 0.927 1721 Q HN 0.571 nan 8.270 nan 0.000 0.450 1722 S N -0.855 114.669 115.700 -0.294 0.000 2.388 1722 S HA 0.039 4.509 4.470 -0.000 0.000 0.223 1722 S C 1.654 176.206 174.600 -0.080 0.000 1.034 1722 S CA 0.574 58.641 58.200 -0.223 0.000 0.963 1722 S CB -0.044 62.921 63.200 -0.391 0.000 0.827 1722 S HN 0.354 nan 8.310 nan 0.000 0.481 1723 I N 1.754 122.276 120.570 -0.079 0.000 2.113 1723 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 1723 I C 2.544 178.641 176.117 -0.034 0.000 1.070 1723 I CA 1.286 62.573 61.300 -0.022 0.000 1.332 1723 I CB -0.299 37.674 38.000 -0.045 0.000 1.044 1723 I HN 0.225 nan 8.210 nan 0.000 0.402 1724 K N 0.852 121.222 120.400 -0.050 0.000 2.113 1724 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 1724 K C 1.983 178.580 176.600 -0.004 0.000 1.047 1724 K CA 2.025 58.300 56.287 -0.021 0.000 0.928 1724 K CB -0.026 32.468 32.500 -0.010 0.000 0.716 1724 K HN 0.132 nan 8.250 nan 0.000 0.446 1725 E N 0.128 120.326 120.200 -0.004 0.000 2.299 1725 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 1725 E C 0.001 176.600 176.600 -0.002 0.000 0.998 1725 E CA 0.191 56.597 56.400 0.009 0.000 0.851 1725 E CB 0.298 30.012 29.700 0.025 0.000 0.795 1725 E HN 0.142 nan 8.360 nan 0.000 0.492 1726 R N 0.171 120.664 120.500 -0.011 0.000 3.532 1726 R HA -0.129 4.211 4.340 -0.000 0.000 0.284 1726 R C -1.114 175.176 176.300 -0.017 0.000 1.140 1726 R CA 0.610 56.703 56.100 -0.012 0.000 0.768 1726 R CB -1.751 28.543 30.300 -0.010 0.000 1.252 1726 R HN 0.125 nan 8.270 nan 0.000 0.454 1727 K N -0.188 120.192 120.400 -0.033 0.000 2.587 1727 K HA 0.240 4.560 4.320 -0.000 0.000 0.276 1727 K C -0.591 175.935 176.600 -0.123 0.000 0.956 1727 K CA -0.681 55.568 56.287 -0.064 0.000 0.857 1727 K CB 1.355 33.832 32.500 -0.038 0.000 1.431 1727 K HN 0.144 nan 8.250 nan 0.000 0.420 1728 M N 5.213 124.672 119.600 -0.236 0.000 2.350 1728 M HA 0.144 4.624 4.480 -0.000 0.000 0.338 1728 M C -0.211 176.050 176.300 -0.066 0.000 1.559 1728 M CA -0.144 54.983 55.300 -0.289 0.000 1.217 1728 M CB -0.065 32.205 32.600 -0.550 0.000 1.808 1728 M HN 0.422 nan 8.290 nan 0.000 0.458 1729 L N 4.086 125.312 121.223 0.004 0.000 2.464 1729 L HA 0.201 4.541 4.340 -0.000 0.000 0.224 1729 L C 0.820 177.895 176.870 0.342 0.000 1.219 1729 L CA -0.558 54.385 54.840 0.171 0.000 0.831 1729 L CB 0.122 42.310 42.059 0.215 0.000 1.284 1729 L HN 0.679 nan 8.230 nan 0.000 0.522 1730 N N -0.711 118.172 118.700 0.306 0.000 2.408 1730 N HA 0.086 4.826 4.740 -0.000 0.000 0.280 1730 N C -0.021 175.618 175.510 0.214 0.000 1.002 1730 N CA -0.531 52.642 53.050 0.205 0.000 0.907 1730 N CB 1.696 40.204 38.487 0.034 0.000 1.161 1730 N HN 0.494 nan 8.380 nan 0.000 0.488 1731 E N 1.321 121.421 120.200 -0.167 0.000 2.233 1731 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 1731 E C 0.746 177.343 176.600 -0.005 0.000 1.004 1731 E CA 1.574 57.727 56.400 -0.412 0.000 0.819 1731 E CB -0.422 28.809 29.700 -0.782 0.000 0.738 1731 E HN 0.674 nan 8.360 nan 0.000 0.478 1732 H N 1.007 119.982 119.070 -0.159 0.000 2.289 1732 H HA -0.124 4.432 4.556 0.000 0.000 0.294 1732 H C 0.782 176.223 175.328 0.188 0.000 1.095 1732 H CA 1.752 57.832 56.048 0.054 0.000 1.256 1732 H CB -0.515 29.260 29.762 0.021 0.000 1.359 1732 H HN 0.365 nan 8.280 nan 0.000 0.487 1733 D N -0.933 119.626 120.400 0.265 0.000 2.870 1733 D HA 0.054 4.694 4.640 -0.000 0.000 0.241 1733 D C -0.286 175.959 176.300 -0.091 0.000 1.234 1733 D CA 0.039 54.106 54.000 0.112 0.000 0.844 1733 D CB -0.787 40.033 40.800 0.033 0.000 1.051 1733 D HN 0.330 nan 8.370 nan 0.000 0.469 1734 F N -0.289 119.705 119.950 0.075 0.000 2.859 1734 F HA 0.190 4.717 4.527 0.000 0.000 0.324 1734 F C 0.668 176.294 175.800 -0.290 0.000 1.158 1734 F CA -0.807 57.058 58.000 -0.224 0.000 1.147 1734 F CB 0.539 39.447 39.000 -0.152 0.000 1.137 1734 F HN -0.069 nan 8.300 nan 0.000 0.516 1735 E N 1.967 122.240 120.200 0.122 0.000 2.324 1735 E HA 0.162 4.512 4.350 -0.000 0.000 0.271 1735 E C -0.061 176.627 176.600 0.147 0.000 1.028 1735 E CA -0.242 56.236 56.400 0.129 0.000 0.890 1735 E CB 1.289 31.072 29.700 0.138 0.000 1.004 1735 E HN 0.061 nan 8.360 nan 0.000 0.431 1736 V N 5.352 125.334 119.914 0.113 0.000 2.763 1736 V HA 0.016 4.136 4.120 -0.000 0.000 0.306 1736 V C 0.705 176.908 176.094 0.182 0.000 1.059 1736 V CA 0.664 63.080 62.300 0.193 0.000 1.138 1736 V CB 0.810 32.744 31.823 0.185 0.000 0.940 1736 V HN 0.829 nan 8.190 nan 0.000 0.489 1737 R N 3.868 124.488 120.500 0.201 0.000 2.365 1737 R HA 0.459 4.799 4.340 -0.000 0.000 0.223 1737 R C 0.601 176.972 176.300 0.118 0.000 0.899 1737 R CA 0.499 56.676 56.100 0.129 0.000 1.059 1737 R CB 0.993 31.350 30.300 0.095 0.000 1.086 1737 R HN 0.989 nan 8.270 nan 0.000 0.522 1738 G N -0.444 108.434 108.800 0.130 0.000 2.335 1738 G HA2 0.069 4.029 3.960 -0.000 0.000 0.291 1738 G HA3 0.069 4.029 3.960 -0.000 0.000 0.291 1738 G C -1.342 173.578 174.900 0.033 0.000 1.261 1738 G CA 0.012 45.180 45.100 0.112 0.000 0.871 1738 G HN 0.102 nan 8.290 nan 0.000 0.491 1739 D N -3.227 117.174 120.400 0.001 0.000 2.203 1739 D HA 0.105 4.745 4.640 -0.000 0.000 0.086 1739 D C 0.618 176.894 176.300 -0.040 0.000 1.493 1739 D CA 0.941 54.890 54.000 -0.085 0.000 1.159 1739 D CB 1.307 41.959 40.800 -0.247 0.000 2.735 1739 D HN 0.992 nan 8.370 nan 0.000 0.214 1740 V N 0.227 120.134 119.914 -0.012 0.000 3.142 1740 V HA -0.015 4.105 4.120 -0.000 0.000 0.250 1740 V C 1.674 177.791 176.094 0.038 0.000 1.774 1740 V CA 0.558 62.864 62.300 0.010 0.000 1.003 1740 V CB 1.083 32.907 31.823 0.003 0.000 0.935 1740 V HN 0.201 nan 8.190 nan 0.000 0.371 1741 V N 1.798 121.751 119.914 0.065 0.000 2.232 1741 V HA -0.006 4.114 4.120 -0.000 0.000 0.239 1741 V C 0.908 177.015 176.094 0.023 0.000 1.040 1741 V CA 1.923 64.270 62.300 0.078 0.000 0.996 1741 V CB -0.591 31.313 31.823 0.134 0.000 0.638 1741 V HN 0.861 nan 8.190 nan 0.000 0.453 1742 N N 1.114 119.836 118.700 0.036 0.000 2.514 1742 N HA 0.381 5.121 4.740 -0.000 0.000 0.277 1742 N C 0.101 175.639 175.510 0.047 0.000 1.126 1742 N CA 0.350 53.404 53.050 0.005 0.000 0.978 1742 N CB 0.940 39.488 38.487 0.102 0.000 1.106 1742 N HN 0.308 nan 8.380 nan 0.000 0.461 1743 G N 1.041 109.870 108.800 0.048 0.000 2.485 1743 G HA2 0.054 4.014 3.960 -0.000 0.000 0.260 1743 G HA3 0.054 4.014 3.960 -0.000 0.000 0.260 1743 G C 0.777 175.727 174.900 0.085 0.000 1.459 1743 G CA -0.533 44.604 45.100 0.062 0.000 1.060 1743 G HN 0.664 nan 8.290 nan 0.000 0.546 1744 R N 0.197 120.732 120.500 0.058 0.000 2.234 1744 R HA -0.230 4.110 4.340 -0.000 0.000 0.241 1744 R C 1.626 177.952 176.300 0.043 0.000 1.115 1744 R CA 2.452 58.572 56.100 0.034 0.000 0.913 1744 R CB -0.479 29.826 30.300 0.007 0.000 0.911 1744 R HN 0.802 nan 8.270 nan 0.000 0.430 1745 N N -1.143 117.586 118.700 0.048 0.000 2.351 1745 N HA -0.006 4.734 4.740 -0.000 0.000 0.254 1745 N C -0.688 174.828 175.510 0.010 0.000 1.241 1745 N CA -0.292 52.769 53.050 0.018 0.000 0.883 1745 N CB 0.360 38.828 38.487 -0.033 0.000 1.202 1745 N HN 0.219 nan 8.380 nan 0.000 0.512 1746 H N 2.120 121.201 119.070 0.018 0.000 3.205 1746 H HA 0.076 4.632 4.556 0.000 0.000 0.262 1746 H C -0.227 175.117 175.328 0.027 0.000 1.333 1746 H CA 0.270 56.332 56.048 0.023 0.000 1.499 1746 H CB 0.443 30.224 29.762 0.032 0.000 1.609 1746 H HN 0.380 nan 8.280 nan 0.000 0.498 1747 Q N 2.151 121.978 119.800 0.045 0.000 2.409 1747 Q HA 0.070 4.410 4.340 -0.000 0.000 0.240 1747 Q C 1.315 177.326 176.000 0.018 0.000 1.226 1747 Q CA -0.271 55.546 55.803 0.023 0.000 0.895 1747 Q CB 0.800 29.523 28.738 -0.025 0.000 1.491 1747 Q HN 0.720 nan 8.270 nan 0.000 0.509 1748 G N 3.178 112.000 108.800 0.037 0.000 2.439 1748 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.212 1748 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.212 1748 G C -1.031 173.806 174.900 -0.104 0.000 1.199 1748 G CA 0.160 45.265 45.100 0.008 0.000 0.807 1748 G HN 0.453 nan 8.290 nan 0.000 0.537 1749 P HA -0.066 nan 4.420 nan 0.000 0.217 1749 P C 1.687 178.787 177.300 -0.335 0.000 1.148 1749 P CA 1.255 64.201 63.100 -0.256 0.000 0.828 1749 P CB 0.067 31.657 31.700 -0.183 0.000 0.783 1750 K N 0.247 120.491 120.400 -0.261 0.000 1.967 1750 K HA -0.107 4.213 4.320 -0.000 0.000 0.212 1750 K C 2.119 178.526 176.600 -0.322 0.000 1.044 1750 K CA 1.289 57.388 56.287 -0.314 0.000 0.942 1750 K CB -0.287 32.097 32.500 -0.193 0.000 0.726 1750 K HN -0.117 nan 8.250 nan 0.000 0.440 1751 R N 0.146 120.512 120.500 -0.225 0.000 2.249 1751 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 1751 R C 2.129 178.196 176.300 -0.388 0.000 1.121 1751 R CA 0.784 56.755 56.100 -0.215 0.000 0.997 1751 R CB -0.198 30.047 30.300 -0.091 0.000 0.867 1751 R HN 0.324 nan 8.270 nan 0.000 0.465 1752 A N 1.772 124.276 122.820 -0.527 0.000 1.930 1752 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 1752 A C 2.103 179.213 177.584 -0.791 0.000 1.175 1752 A CA 1.229 52.690 52.037 -0.960 0.000 0.627 1752 A CB -0.231 18.358 19.000 -0.684 0.000 0.815 1752 A HN 0.376 nan 8.150 nan 0.000 0.443 1753 R N -0.204 119.947 120.500 -0.582 0.000 2.075 1753 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 1753 R C 1.696 177.777 176.300 -0.366 0.000 1.114 1753 R CA 1.371 57.177 56.100 -0.491 0.000 0.972 1753 R CB -0.504 29.437 30.300 -0.599 0.000 0.869 1753 R HN 0.513 nan 8.270 nan 0.000 0.437 1754 E N 1.169 121.169 120.200 -0.333 0.000 2.106 1754 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 1754 E C 0.480 176.966 176.600 -0.190 0.000 0.984 1754 E CA 0.940 57.211 56.400 -0.216 0.000 0.806 1754 E CB 0.171 29.767 29.700 -0.174 0.000 0.750 1754 E HN 0.132 nan 8.360 nan 0.000 0.458 1755 S N 0.928 116.475 115.700 -0.255 0.000 2.945 1755 S HA 0.089 4.559 4.470 -0.000 0.000 0.227 1755 S C 0.632 175.101 174.600 -0.217 0.000 1.353 1755 S CA -0.203 57.889 58.200 -0.180 0.000 1.236 1755 S CB 0.309 63.461 63.200 -0.080 0.000 1.069 1755 S HN 0.100 nan 8.310 nan 0.000 0.509 1756 Q N 1.851 121.533 119.800 -0.197 0.000 2.165 1756 Q HA -0.014 4.326 4.340 -0.000 0.000 0.197 1756 Q C 1.695 177.659 176.000 -0.061 0.000 0.952 1756 Q CA 0.958 56.671 55.803 -0.149 0.000 0.848 1756 Q CB -0.256 28.391 28.738 -0.152 0.000 0.931 1756 Q HN 0.512 nan 8.270 nan 0.000 0.470 1757 D N 0.161 120.528 120.400 -0.054 0.000 6.119 1757 D HA -0.286 4.354 4.640 -0.000 0.000 0.198 1757 D C 0.317 176.615 176.300 -0.003 0.000 1.748 1757 D CA 1.705 55.690 54.000 -0.025 0.000 0.819 1757 D CB 0.168 40.950 40.800 -0.030 0.000 0.813 1757 D HN 0.081 nan 8.370 nan 0.000 0.760 1758 R N -0.130 120.378 120.500 0.013 0.000 2.627 1758 R HA 0.116 4.456 4.340 -0.000 0.000 0.251 1758 R C -0.776 175.571 176.300 0.079 0.000 1.524 1758 R CA -0.543 55.579 56.100 0.037 0.000 1.606 1758 R CB 0.351 30.671 30.300 0.034 0.000 1.396 1758 R HN -0.164 nan 8.270 nan 0.000 0.724 1759 K N 2.156 122.591 120.400 0.058 0.000 2.489 1759 K HA 0.001 4.321 4.320 -0.000 0.000 0.278 1759 K C 1.112 177.646 176.600 -0.111 0.000 1.000 1759 K CA 0.180 56.484 56.287 0.028 0.000 1.012 1759 K CB 0.673 33.172 32.500 -0.002 0.000 0.903 1759 K HN 0.445 nan 8.250 nan 0.000 0.485 1760 I N -1.494 118.836 120.570 -0.401 0.000 2.439 1760 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 1760 I C 1.380 177.412 176.117 -0.141 0.000 1.139 1760 I CA 1.161 62.201 61.300 -0.434 0.000 1.438 1760 I CB -0.308 37.198 38.000 -0.824 0.000 1.085 1760 I HN 0.380 nan 8.210 nan 0.000 0.427 1761 F N 1.127 120.988 119.950 -0.148 0.000 2.663 1761 F HA 0.315 4.842 4.527 0.000 0.000 0.299 1761 F C 2.112 177.909 175.800 -0.005 0.000 1.143 1761 F CA -0.618 57.345 58.000 -0.061 0.000 1.387 1761 F CB -0.328 38.630 39.000 -0.072 0.000 1.019 1761 F HN -0.026 nan 8.300 nan 0.000 0.523 1762 R N 1.269 121.842 120.500 0.123 0.000 2.362 1762 R HA -0.299 4.041 4.340 -0.000 0.000 0.211 1762 R C 1.748 178.114 176.300 0.110 0.000 1.022 1762 R CA 2.202 58.355 56.100 0.089 0.000 0.630 1762 R CB -1.014 29.323 30.300 0.062 0.000 0.874 1762 R HN 0.465 nan 8.270 nan 0.000 0.324 1763 G N -0.747 108.129 108.800 0.126 0.000 3.735 1763 G HA2 0.295 4.255 3.960 -0.000 0.000 0.283 1763 G HA3 0.295 4.255 3.960 -0.000 0.000 0.283 1763 G C -0.070 174.929 174.900 0.166 0.000 1.007 1763 G CA -0.523 44.659 45.100 0.136 0.000 0.821 1763 G HN 0.079 nan 8.290 nan 0.000 0.505 1764 L N 0.348 121.673 121.223 0.170 0.000 2.395 1764 L HA 0.467 4.807 4.340 -0.000 0.000 0.269 1764 L C 0.108 177.074 176.870 0.159 0.000 1.133 1764 L CA -0.374 54.566 54.840 0.166 0.000 0.812 1764 L CB 1.466 43.611 42.059 0.144 0.000 1.125 1764 L HN 0.014 nan 8.230 nan 0.000 0.452 1765 E N 2.719 123.018 120.200 0.166 0.000 2.149 1765 E HA 0.425 4.775 4.350 -0.000 0.000 0.255 1765 E C -1.043 175.721 176.600 0.274 0.000 0.888 1765 E CA -0.409 56.117 56.400 0.211 0.000 0.742 1765 E CB 1.340 31.192 29.700 0.254 0.000 1.164 1765 E HN 0.427 nan 8.360 nan 0.000 0.422 1766 I N 2.258 122.955 120.570 0.212 0.000 2.488 1766 I HA 0.233 4.403 4.170 -0.000 0.000 0.299 1766 I C -0.351 175.890 176.117 0.208 0.000 0.984 1766 I CA -0.509 60.915 61.300 0.208 0.000 1.250 1766 I CB 1.426 39.499 38.000 0.122 0.000 1.389 1766 I HN 0.494 nan 8.210 nan 0.000 0.488 1767 C N 6.677 126.121 119.300 0.239 0.000 2.383 1767 C HA 0.449 4.909 4.460 -0.000 0.000 0.330 1767 C C -0.067 175.068 174.990 0.242 0.000 1.168 1767 C CA -0.787 58.329 59.018 0.163 0.000 1.374 1767 C CB -0.674 27.096 27.740 0.050 0.000 2.014 1767 C HN 0.845 nan 8.230 nan 0.000 0.439 1768 C N 6.111 125.546 119.300 0.225 0.000 2.311 1768 C HA 0.207 4.667 4.460 -0.000 0.000 0.357 1768 C C -0.065 175.214 174.990 0.481 0.000 1.086 1768 C CA -0.271 58.953 59.018 0.345 0.000 1.486 1768 C CB -2.285 25.538 27.740 0.139 0.000 1.974 1768 C HN 0.827 nan 8.230 nan 0.000 0.508 1769 Y N 2.768 123.265 120.300 0.328 0.000 2.316 1769 Y HA 0.542 5.092 4.550 -0.000 0.000 0.331 1769 Y C 0.921 176.867 175.900 0.077 0.000 1.083 1769 Y CA 1.780 60.005 58.100 0.208 0.000 1.206 1769 Y CB 0.485 39.073 38.460 0.213 0.000 1.195 1769 Y HN 0.997 nan 8.280 nan 0.000 0.497 1770 G N 5.391 113.845 108.800 -0.577 0.000 2.693 1770 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 1770 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 1770 G C -2.901 171.547 174.900 -0.752 0.000 1.354 1770 G CA -0.899 43.704 45.100 -0.827 0.000 0.873 1770 G HN 0.632 nan 8.290 nan 0.000 0.562 1771 P HA 0.625 nan 4.420 nan 0.000 0.275 1771 P C -0.521 176.328 177.300 -0.752 0.000 1.228 1771 P CA 0.005 62.708 63.100 -0.662 0.000 0.786 1771 P CB 0.328 31.623 31.700 -0.675 0.000 0.927 1772 F N -0.803 119.081 119.950 -0.111 0.000 2.611 1772 F HA 0.432 4.959 4.527 0.000 0.000 0.324 1772 F C 1.596 177.377 175.800 -0.031 0.000 1.061 1772 F CA -0.287 57.689 58.000 -0.040 0.000 0.954 1772 F CB 1.233 40.221 39.000 -0.019 0.000 1.301 1772 F HN 0.258 nan 8.300 nan 0.000 0.482 1773 T N -2.197 112.473 114.554 0.193 0.000 4.252 1773 T HA 0.107 4.457 4.350 -0.000 0.000 0.227 1773 T C 0.465 175.228 174.700 0.105 0.000 0.805 1773 T CA -0.156 62.010 62.100 0.109 0.000 1.994 1773 T CB -0.470 68.450 68.868 0.087 0.000 2.236 1773 T HN 0.461 nan 8.240 nan 0.000 0.337 1774 N N 1.386 120.140 118.700 0.090 0.000 2.878 1774 N HA 0.360 5.100 4.740 -0.000 0.000 0.282 1774 N C -0.406 175.151 175.510 0.077 0.000 1.284 1774 N CA -0.065 53.029 53.050 0.074 0.000 1.053 1774 N CB -0.421 38.107 38.487 0.068 0.000 1.382 1774 N HN 0.457 nan 8.380 nan 0.000 0.529 1775 M N 0.681 120.323 119.600 0.071 0.000 2.400 1775 M HA 0.234 4.714 4.480 -0.000 0.000 0.192 1775 M C -2.893 173.411 176.300 0.006 0.000 0.977 1775 M CA -1.534 53.788 55.300 0.037 0.000 0.965 1775 M CB 1.456 34.060 32.600 0.006 0.000 2.816 1775 M HN -0.093 nan 8.290 nan 0.000 0.413 1776 P HA 0.026 nan 4.420 nan 0.000 0.264 1776 P C 0.452 177.723 177.300 -0.049 0.000 1.179 1776 P CA 0.343 63.450 63.100 0.013 0.000 0.763 1776 P CB 0.600 32.311 31.700 0.018 0.000 0.806 1777 T N 1.844 116.375 114.554 -0.039 0.000 2.624 1777 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 1777 T C 1.386 176.029 174.700 -0.095 0.000 1.041 1777 T CA 2.279 64.302 62.100 -0.128 0.000 1.159 1777 T CB -0.776 68.112 68.868 0.034 0.000 0.863 1777 T HN 0.659 nan 8.240 nan 0.000 0.434 1778 D N 1.179 121.564 120.400 -0.025 0.000 2.133 1778 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 1778 D C 2.015 178.350 176.300 0.058 0.000 0.997 1778 D CA 1.164 55.166 54.000 0.004 0.000 0.840 1778 D CB -0.538 40.256 40.800 -0.011 0.000 0.947 1778 D HN 0.330 nan 8.370 nan 0.000 0.452 1779 Q N -0.047 119.793 119.800 0.066 0.000 2.084 1779 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 1779 Q C 2.514 178.584 176.000 0.116 0.000 0.978 1779 Q CA 0.540 56.447 55.803 0.173 0.000 0.844 1779 Q CB -0.558 28.266 28.738 0.143 0.000 0.898 1779 Q HN 0.358 nan 8.270 nan 0.000 0.426 1780 L N 1.496 122.690 121.223 -0.049 0.000 2.017 1780 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 1780 L C 2.012 178.844 176.870 -0.063 0.000 1.073 1780 L CA 1.873 56.624 54.840 -0.148 0.000 0.745 1780 L CB -0.521 41.302 42.059 -0.393 0.000 0.894 1780 L HN 0.153 nan 8.230 nan 0.000 0.432 1781 E N -1.344 118.839 120.200 -0.029 0.000 2.070 1781 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 1781 E C 1.818 178.506 176.600 0.147 0.000 1.004 1781 E CA 1.696 58.124 56.400 0.045 0.000 0.805 1781 E CB -0.506 29.222 29.700 0.047 0.000 0.744 1781 E HN 0.682 nan 8.360 nan 0.000 0.451 1782 W N 1.379 122.660 121.300 -0.031 0.000 2.333 1782 W HA -0.190 4.470 4.660 0.000 0.000 0.316 1782 W C 2.162 178.679 176.519 -0.003 0.000 1.215 1782 W CA 1.468 58.806 57.345 -0.011 0.000 1.278 1782 W CB -0.657 28.797 29.460 -0.011 0.000 1.154 1782 W HN 0.001 nan 8.180 nan 0.000 0.486 1783 M N -0.384 119.187 119.600 -0.048 0.000 2.073 1783 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 1783 M C 2.085 178.322 176.300 -0.104 0.000 1.070 1783 M CA 2.455 57.632 55.300 -0.206 0.000 1.103 1783 M CB -1.036 31.479 32.600 -0.143 0.000 1.321 1783 M HN -0.087 nan 8.290 nan 0.000 0.405 1784 V N 0.195 120.111 119.914 0.003 0.000 2.407 1784 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 1784 V C 2.209 178.403 176.094 0.166 0.000 1.055 1784 V CA 2.259 64.641 62.300 0.136 0.000 1.049 1784 V CB -0.517 31.346 31.823 0.065 0.000 0.662 1784 V HN 0.652 nan 8.190 nan 0.000 0.455 1785 Q N -1.256 118.606 119.800 0.105 0.000 2.167 1785 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 1785 Q C 2.154 178.196 176.000 0.070 0.000 0.970 1785 Q CA 1.488 57.362 55.803 0.119 0.000 0.855 1785 Q CB -0.031 28.806 28.738 0.165 0.000 0.911 1785 Q HN 0.527 nan 8.270 nan 0.000 0.438 1786 L N -0.056 121.152 121.223 -0.026 0.000 2.042 1786 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 1786 L C 1.860 178.688 176.870 -0.070 0.000 1.076 1786 L CA 1.317 56.102 54.840 -0.092 0.000 0.749 1786 L CB -0.696 41.202 42.059 -0.268 0.000 0.893 1786 L HN 0.358 nan 8.230 nan 0.000 0.432 1787 C N 0.186 119.420 119.300 -0.111 0.000 2.379 1787 C HA 0.527 4.987 4.460 -0.000 0.000 0.346 1787 C C 1.710 176.631 174.990 -0.114 0.000 1.305 1787 C CA 0.053 58.936 59.018 -0.226 0.000 1.657 1787 C CB -1.849 25.471 27.740 -0.700 0.000 1.739 1787 C HN 0.789 nan 8.230 nan 0.000 0.594 1788 G N 0.340 109.151 108.800 0.018 0.000 2.176 1788 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.253 1788 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.253 1788 G C 0.219 175.206 174.900 0.145 0.000 0.979 1788 G CA 0.151 45.295 45.100 0.073 0.000 0.641 1788 G HN 0.982 nan 8.290 nan 0.000 0.530 1789 A N -0.143 122.801 122.820 0.207 0.000 2.351 1789 A HA 0.751 5.071 4.320 -0.000 0.000 0.257 1789 A C 0.734 178.406 177.584 0.145 0.000 1.087 1789 A CA 0.941 53.102 52.037 0.206 0.000 0.798 1789 A CB 0.954 20.088 19.000 0.224 0.000 1.033 1789 A HN 1.453 nan 8.150 nan 0.000 0.488 1790 S N 0.867 116.648 115.700 0.135 0.000 2.438 1790 S HA 0.469 4.939 4.470 -0.000 0.000 0.316 1790 S C -0.530 174.136 174.600 0.111 0.000 1.084 1790 S CA -0.563 57.705 58.200 0.114 0.000 1.107 1790 S CB 0.214 63.481 63.200 0.111 0.000 0.981 1790 S HN 0.624 nan 8.310 nan 0.000 0.466 1791 V N 6.335 126.304 119.914 0.092 0.000 2.432 1791 V HA 0.343 4.463 4.120 -0.000 0.000 0.271 1791 V C 0.060 176.180 176.094 0.043 0.000 1.046 1791 V CA -0.489 61.856 62.300 0.076 0.000 0.945 1791 V CB 1.216 33.083 31.823 0.073 0.000 0.992 1791 V HN 0.688 nan 8.190 nan 0.000 0.471 1792 V N 5.393 125.317 119.914 0.016 0.000 2.427 1792 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 1792 V C 0.894 176.942 176.094 -0.077 0.000 1.034 1792 V CA -0.505 61.748 62.300 -0.078 0.000 0.893 1792 V CB 1.643 33.313 31.823 -0.255 0.000 0.982 1792 V HN 0.889 nan 8.190 nan 0.000 0.452 1793 K N 3.211 123.569 120.400 -0.070 0.000 1.975 1793 K HA 0.053 4.373 4.320 -0.000 0.000 0.210 1793 K C 0.500 177.082 176.600 -0.031 0.000 1.041 1793 K CA 1.342 57.610 56.287 -0.031 0.000 0.942 1793 K CB 0.140 32.628 32.500 -0.020 0.000 0.729 1793 K HN 0.776 nan 8.250 nan 0.000 0.439 1794 E N -0.253 119.904 120.200 -0.072 0.000 2.207 1794 E HA 0.212 4.562 4.350 -0.000 0.000 0.270 1794 E C 0.373 176.860 176.600 -0.189 0.000 0.927 1794 E CA -0.235 56.137 56.400 -0.046 0.000 0.799 1794 E CB 1.543 31.237 29.700 -0.009 0.000 1.172 1794 E HN 0.050 nan 8.360 nan 0.000 0.404 1795 L N 0.958 122.093 121.223 -0.147 0.000 2.450 1795 L HA -0.177 4.163 4.340 -0.000 0.000 0.225 1795 L C 1.349 178.135 176.870 -0.140 0.000 1.145 1795 L CA 0.825 55.526 54.840 -0.231 0.000 0.801 1795 L CB -0.327 41.679 42.059 -0.088 0.000 0.924 1795 L HN 0.435 nan 8.230 nan 0.000 0.447 1796 S N -1.364 114.281 115.700 -0.092 0.000 2.603 1796 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 1796 S C 1.224 175.791 174.600 -0.055 0.000 0.967 1796 S CA 0.298 58.477 58.200 -0.035 0.000 0.920 1796 S CB 0.104 63.297 63.200 -0.011 0.000 0.773 1796 S HN 0.323 nan 8.310 nan 0.000 0.529 1797 S N 0.847 116.451 115.700 -0.160 0.000 2.809 1797 S HA 0.397 4.867 4.470 -0.000 0.000 0.248 1797 S C -0.115 174.399 174.600 -0.144 0.000 1.071 1797 S CA -0.600 57.523 58.200 -0.130 0.000 1.059 1797 S CB 0.083 63.208 63.200 -0.126 0.000 0.923 1797 S HN 0.351 nan 8.310 nan 0.000 0.516 1798 F N 2.067 122.023 119.950 0.010 0.000 2.406 1798 F HA 0.266 4.793 4.527 -0.000 0.000 0.327 1798 F C 1.270 177.070 175.800 0.000 0.000 1.153 1798 F CA -0.225 57.777 58.000 0.004 0.000 1.218 1798 F CB 0.616 39.612 39.000 -0.007 0.000 1.215 1798 F HN -0.082 nan 8.300 nan 0.000 0.570 1799 T N 4.031 118.731 114.554 0.245 0.000 2.832 1799 T HA 0.068 4.418 4.350 -0.000 0.000 0.296 1799 T C 1.103 175.844 174.700 0.069 0.000 0.968 1799 T CA -0.526 61.644 62.100 0.116 0.000 1.107 1799 T CB 1.165 70.086 68.868 0.089 0.000 0.916 1799 T HN 0.477 nan 8.240 nan 0.000 0.517 1800 L N 3.126 124.376 121.223 0.045 0.000 2.201 1800 L HA 0.138 4.478 4.340 -0.000 0.000 0.212 1800 L C 1.327 178.196 176.870 -0.002 0.000 1.105 1800 L CA 1.083 55.934 54.840 0.019 0.000 0.775 1800 L CB -1.082 40.988 42.059 0.018 0.000 0.913 1800 L HN 0.778 nan 8.230 nan 0.000 0.440 1801 G N -0.181 108.621 108.800 0.003 0.000 2.340 1801 G HA2 0.127 4.087 3.960 -0.000 0.000 0.245 1801 G HA3 0.127 4.087 3.960 -0.000 0.000 0.245 1801 G C 0.925 175.804 174.900 -0.035 0.000 1.294 1801 G CA 0.225 45.320 45.100 -0.009 0.000 0.896 1801 G HN 0.327 nan 8.290 nan 0.000 0.522 1802 T N 2.800 117.327 114.554 -0.044 0.000 2.759 1802 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 1802 T C 2.588 177.220 174.700 -0.113 0.000 1.042 1802 T CA 1.691 63.744 62.100 -0.078 0.000 1.140 1802 T CB -0.240 68.596 68.868 -0.053 0.000 0.864 1802 T HN 0.639 nan 8.240 nan 0.000 0.455 1803 G N 0.568 109.332 108.800 -0.059 0.000 2.448 1803 G HA2 0.003 3.963 3.960 -0.000 0.000 0.219 1803 G HA3 0.003 3.963 3.960 -0.000 0.000 0.219 1803 G C 0.650 175.527 174.900 -0.037 0.000 1.127 1803 G CA 0.267 45.349 45.100 -0.030 0.000 0.766 1803 G HN 0.506 nan 8.290 nan 0.000 0.552 1804 V N 0.514 120.388 119.914 -0.067 0.000 2.481 1804 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 1804 V C -0.975 175.034 176.094 -0.141 0.000 1.042 1804 V CA -1.139 61.155 62.300 -0.011 0.000 0.928 1804 V CB 1.249 33.098 31.823 0.043 0.000 0.986 1804 V HN 0.355 nan 8.190 nan 0.000 0.462 1805 H N 6.727 125.793 119.070 -0.006 0.000 2.556 1805 H HA 0.472 5.028 4.556 0.000 0.000 0.310 1805 H C -2.510 172.763 175.328 -0.091 0.000 1.057 1805 H CA -1.887 54.128 56.048 -0.056 0.000 1.264 1805 H CB 1.206 30.943 29.762 -0.042 0.000 1.404 1805 H HN 0.524 nan 8.280 nan 0.000 0.462 1806 P HA 0.191 nan 4.420 nan 0.000 0.282 1806 P C -0.499 176.617 177.300 -0.306 0.000 1.262 1806 P CA -0.070 62.778 63.100 -0.420 0.000 0.773 1806 P CB 0.889 31.962 31.700 -1.044 0.000 0.879 1807 I N 2.630 123.136 120.570 -0.106 0.000 2.647 1807 I HA 0.350 4.520 4.170 -0.000 0.000 0.295 1807 I C -0.601 175.594 176.117 0.130 0.000 1.078 1807 I CA -1.128 60.130 61.300 -0.070 0.000 1.048 1807 I CB 2.524 40.456 38.000 -0.114 0.000 1.239 1807 I HN -0.033 nan 8.210 nan 0.000 0.421 1808 V N 6.247 126.212 119.914 0.085 0.000 2.459 1808 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 1808 V C -0.291 175.894 176.094 0.152 0.000 1.029 1808 V CA -0.716 61.694 62.300 0.184 0.000 0.874 1808 V CB 1.807 33.712 31.823 0.136 0.000 0.985 1808 V HN 0.376 nan 8.190 nan 0.000 0.438 1809 V N 5.498 125.560 119.914 0.247 0.000 2.409 1809 V HA 0.585 4.705 4.120 -0.000 0.000 0.291 1809 V C -0.319 176.011 176.094 0.393 0.000 1.020 1809 V CA -0.489 61.980 62.300 0.282 0.000 0.848 1809 V CB 1.777 33.767 31.823 0.279 0.000 0.990 1809 V HN 0.607 nan 8.190 nan 0.000 0.430 1810 V N 4.546 124.630 119.914 0.283 0.000 2.638 1810 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 1810 V C -0.295 175.861 176.094 0.103 0.000 1.052 1810 V CA -0.623 61.797 62.300 0.200 0.000 0.885 1810 V CB 2.022 33.948 31.823 0.172 0.000 0.999 1810 V HN 0.935 nan 8.190 nan 0.000 0.424 1811 Q N 6.364 126.169 119.800 0.008 0.000 2.296 1811 Q HA 0.328 4.668 4.340 -0.000 0.000 0.257 1811 Q C -1.958 173.965 176.000 -0.129 0.000 0.942 1811 Q CA -1.642 54.158 55.803 -0.004 0.000 0.939 1811 Q CB 2.125 30.902 28.738 0.065 0.000 1.198 1811 Q HN 0.455 nan 8.270 nan 0.000 0.429 1812 P HA -0.059 nan 4.420 nan 0.000 0.221 1812 P C -0.404 176.457 177.300 -0.733 0.000 1.155 1812 P CA 0.667 63.096 63.100 -1.118 0.000 0.812 1812 P CB 0.082 31.117 31.700 -1.109 0.000 0.801 1813 D N 0.128 120.381 120.400 -0.245 0.000 2.344 1813 D HA 0.303 4.943 4.640 -0.000 0.000 0.244 1813 D C -0.000 176.363 176.300 0.106 0.000 1.134 1813 D CA -0.515 53.469 54.000 -0.028 0.000 0.930 1813 D CB 0.535 41.333 40.800 -0.003 0.000 1.175 1813 D HN 0.158 nan 8.370 nan 0.000 0.437 1814 A N 0.619 123.517 122.820 0.129 0.000 2.620 1814 A HA -0.133 4.187 4.320 -0.000 0.000 0.289 1814 A C -0.483 177.167 177.584 0.110 0.000 1.424 1814 A CA 0.771 52.860 52.037 0.088 0.000 0.727 1814 A CB -2.409 16.598 19.000 0.011 0.000 1.116 1814 A HN 0.714 nan 8.150 nan 0.000 0.404 1815 W N -0.558 120.725 121.300 -0.029 0.000 5.240 1815 W HA 0.316 4.976 4.660 -0.000 0.000 0.175 1815 W C 1.290 177.829 176.519 0.034 0.000 1.922 1815 W CA 1.749 59.098 57.345 0.006 0.000 2.107 1815 W CB -0.539 28.983 29.460 0.103 0.000 0.882 1815 W HN 1.305 nan 8.180 nan 0.000 1.029 1821 F N 1.339 120.892 119.950 -0.661 0.000 2.816 1821 F HA 0.407 4.934 4.527 0.000 0.000 0.302 1821 F C 1.520 176.977 175.800 -0.573 0.000 1.178 1821 F CA 0.546 57.919 58.000 -1.043 0.000 1.421 1821 F CB -0.658 37.230 39.000 -1.853 0.000 1.114 1821 F HN 0.211 nan 8.300 nan 0.000 0.573 1822 H N 0.250 118.971 119.070 -0.582 0.000 2.551 1822 H HA 0.421 4.977 4.556 -0.000 0.000 0.266 1822 H C 1.546 176.772 175.328 -0.169 0.000 0.964 1822 H CA 0.605 56.451 56.048 -0.337 0.000 1.180 1822 H CB 0.338 29.859 29.762 -0.401 0.000 1.408 1822 H HN 0.382 nan 8.280 nan 0.000 0.563 1823 A N 0.856 123.654 122.820 -0.037 0.000 2.842 1823 A HA 0.185 4.505 4.320 -0.000 0.000 0.298 1823 A C 1.094 178.680 177.584 0.003 0.000 1.293 1823 A CA -0.176 51.858 52.037 -0.005 0.000 0.959 1823 A CB -0.452 18.553 19.000 0.008 0.000 1.119 1823 A HN 0.235 nan 8.150 nan 0.000 0.564 1824 I N -0.627 119.934 120.570 -0.015 0.000 2.400 1824 I HA -0.029 4.141 4.170 -0.000 0.000 0.248 1824 I C 2.095 178.180 176.117 -0.054 0.000 1.109 1824 I CA 1.429 62.695 61.300 -0.056 0.000 1.425 1824 I CB -1.476 36.484 38.000 -0.066 0.000 1.094 1824 I HN 0.409 nan 8.210 nan 0.000 0.425 1825 G N 1.001 109.780 108.800 -0.035 0.000 3.262 1825 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.222 1825 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.222 1825 G C 1.207 176.090 174.900 -0.028 0.000 1.269 1825 G CA 0.019 45.098 45.100 -0.035 0.000 1.032 1825 G HN 0.490 nan 8.290 nan 0.000 0.502 1826 Q N -1.087 118.700 119.800 -0.022 0.000 2.422 1826 Q HA 0.265 4.605 4.340 -0.000 0.000 0.255 1826 Q C 2.355 178.350 176.000 -0.008 0.000 0.864 1826 Q CA -0.165 55.630 55.803 -0.014 0.000 0.968 1826 Q CB 0.192 28.926 28.738 -0.007 0.000 1.130 1826 Q HN 0.432 nan 8.270 nan 0.000 0.556 1827 M N 0.212 119.805 119.600 -0.013 0.000 2.388 1827 M HA 0.051 4.531 4.480 -0.000 0.000 0.265 1827 M C 1.060 177.367 176.300 0.012 0.000 1.088 1827 M CA 0.563 55.860 55.300 -0.004 0.000 1.134 1827 M CB 0.362 32.949 32.600 -0.023 0.000 1.384 1827 M HN 0.291 nan 8.290 nan 0.000 0.447 1828 C N -1.526 117.780 119.300 0.010 0.000 3.323 1828 C HA 0.459 4.919 4.460 -0.000 0.000 0.324 1828 C C -0.389 174.586 174.990 -0.025 0.000 1.428 1828 C CA -0.903 58.135 59.018 0.033 0.000 1.368 1828 C CB 1.507 29.338 27.740 0.152 0.000 1.731 1828 C HN 0.369 nan 8.230 nan 0.000 0.455 1829 E N 1.027 121.191 120.200 -0.060 0.000 3.012 1829 E HA 0.528 4.878 4.350 -0.000 0.000 0.228 1829 E C 0.007 176.508 176.600 -0.164 0.000 1.184 1829 E CA 0.042 56.387 56.400 -0.093 0.000 1.407 1829 E CB 0.769 30.425 29.700 -0.074 0.000 1.438 1829 E HN 0.832 nan 8.360 nan 0.000 0.435 1830 A N 2.051 124.751 122.820 -0.201 0.000 2.413 1830 A HA 0.659 4.979 4.320 -0.000 0.000 0.307 1830 A C -2.510 174.970 177.584 -0.173 0.000 1.087 1830 A CA -1.660 50.217 52.037 -0.267 0.000 0.750 1830 A CB 0.826 19.516 19.000 -0.517 0.000 1.296 1830 A HN 0.041 nan 8.150 nan 0.000 0.423 1831 P HA 0.242 nan 4.420 nan 0.000 0.267 1831 P C -0.723 176.502 177.300 -0.125 0.000 1.200 1831 P CA 0.101 63.112 63.100 -0.147 0.000 0.772 1831 P CB 0.609 32.194 31.700 -0.192 0.000 0.855 1832 V N 3.254 123.114 119.914 -0.090 0.000 2.305 1832 V HA 0.199 4.319 4.120 -0.000 0.000 0.275 1832 V C 0.558 176.625 176.094 -0.045 0.000 1.020 1832 V CA -0.702 61.571 62.300 -0.045 0.000 0.811 1832 V CB 1.174 32.989 31.823 -0.014 0.000 1.031 1832 V HN 0.451 nan 8.190 nan 0.000 0.439 1833 V N 1.368 121.244 119.914 -0.063 0.000 2.732 1833 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 1833 V C 0.500 176.634 176.094 0.066 0.000 1.053 1833 V CA -0.461 61.819 62.300 -0.034 0.000 0.957 1833 V CB 1.633 33.342 31.823 -0.189 0.000 1.018 1833 V HN 0.686 nan 8.190 nan 0.000 0.452 1834 T N 1.685 116.309 114.554 0.117 0.000 2.855 1834 T HA 0.066 4.416 4.350 -0.000 0.000 0.314 1834 T C 1.197 176.005 174.700 0.180 0.000 1.077 1834 T CA 0.253 62.431 62.100 0.130 0.000 1.095 1834 T CB 0.340 69.294 68.868 0.144 0.000 0.987 1834 T HN 0.962 nan 8.240 nan 0.000 0.546 1835 R N 1.497 122.101 120.500 0.174 0.000 2.237 1835 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 1835 R C 1.491 177.825 176.300 0.058 0.000 1.080 1835 R CA 1.005 57.207 56.100 0.170 0.000 0.995 1835 R CB -0.163 30.296 30.300 0.266 0.000 0.875 1835 R HN 0.679 nan 8.270 nan 0.000 0.462 1836 E N -0.497 119.761 120.200 0.098 0.000 2.338 1836 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 1836 E C 1.335 177.843 176.600 -0.154 0.000 1.007 1836 E CA 0.640 57.089 56.400 0.082 0.000 0.849 1836 E CB -0.266 29.595 29.700 0.269 0.000 0.774 1836 E HN 0.451 nan 8.360 nan 0.000 0.506 1837 W N 1.078 122.031 121.300 -0.577 0.000 2.409 1837 W HA -0.164 4.496 4.660 -0.000 0.000 0.299 1837 W C 1.877 178.092 176.519 -0.507 0.000 1.203 1837 W CA 1.070 57.757 57.345 -1.098 0.000 1.298 1837 W CB -0.331 28.638 29.460 -0.819 0.000 1.127 1837 W HN -0.192 nan 8.180 nan 0.000 0.528 1838 V N 1.015 120.632 119.914 -0.495 0.000 2.307 1838 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 1838 V C 2.304 178.153 176.094 -0.407 0.000 1.045 1838 V CA 1.796 63.758 62.300 -0.564 0.000 1.024 1838 V CB -1.205 30.428 31.823 -0.315 0.000 0.651 1838 V HN 0.113 nan 8.190 nan 0.000 0.449 1839 L N 0.091 121.086 121.223 -0.380 0.000 2.131 1839 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 1839 L C 2.080 178.911 176.870 -0.066 0.000 1.092 1839 L CA 1.841 56.434 54.840 -0.412 0.000 0.759 1839 L CB -0.886 40.891 42.059 -0.470 0.000 0.903 1839 L HN 0.341 nan 8.230 nan 0.000 0.435 1840 D N -1.527 118.811 120.400 -0.103 0.000 2.162 1840 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 1840 D C 2.109 178.364 176.300 -0.075 0.000 0.967 1840 D CA 0.950 54.952 54.000 0.003 0.000 0.840 1840 D CB 0.024 40.876 40.800 0.088 0.000 0.972 1840 D HN 0.147 nan 8.370 nan 0.000 0.482 1841 S N -0.112 115.432 115.700 -0.260 0.000 2.603 1841 S HA -0.001 4.469 4.470 -0.000 0.000 0.229 1841 S C 1.819 176.244 174.600 -0.292 0.000 0.972 1841 S CA 0.004 58.034 58.200 -0.284 0.000 0.935 1841 S CB 0.389 63.339 63.200 -0.417 0.000 0.769 1841 S HN 0.064 nan 8.310 nan 0.000 0.536 1842 V N 0.537 120.356 119.914 -0.157 0.000 2.743 1842 V HA 0.161 4.281 4.120 -0.000 0.000 0.237 1842 V C 2.399 178.509 176.094 0.027 0.000 1.113 1842 V CA 1.038 63.282 62.300 -0.094 0.000 1.141 1842 V CB -0.801 31.010 31.823 -0.020 0.000 0.873 1842 V HN 0.421 nan 8.190 nan 0.000 0.486 1843 A N 0.411 123.326 122.820 0.159 0.000 1.986 1843 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 1843 A C 1.026 178.672 177.584 0.103 0.000 1.171 1843 A CA 1.319 53.456 52.037 0.167 0.000 0.640 1843 A CB -0.618 18.579 19.000 0.328 0.000 0.811 1843 A HN 0.509 nan 8.150 nan 0.000 0.451 1844 L N -2.777 118.488 121.223 0.071 0.000 2.296 1844 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 1844 L C 0.665 177.545 176.870 0.016 0.000 1.023 1844 L CA -0.695 54.182 54.840 0.062 0.000 0.812 1844 L CB 0.919 43.010 42.059 0.053 0.000 1.223 1844 L HN 0.224 nan 8.230 nan 0.000 0.421 1845 Y N 1.462 121.704 120.300 -0.096 0.000 2.680 1845 Y HA -0.023 4.527 4.550 -0.000 0.000 0.303 1845 Y C 1.114 176.926 175.900 -0.147 0.000 1.166 1845 Y CA 0.439 58.443 58.100 -0.160 0.000 1.344 1845 Y CB -0.150 38.204 38.460 -0.176 0.000 1.002 1845 Y HN 0.579 nan 8.280 nan 0.000 0.537 1846 Q N -0.755 118.979 119.800 -0.111 0.000 2.421 1846 Q HA 0.046 4.386 4.340 -0.000 0.000 0.255 1846 Q C -0.498 175.392 176.000 -0.184 0.000 1.013 1846 Q CA -0.056 55.678 55.803 -0.116 0.000 0.895 1846 Q CB 0.876 29.610 28.738 -0.008 0.000 1.271 1846 Q HN 0.296 nan 8.270 nan 0.000 0.460 1847 C N 3.006 122.245 119.300 -0.103 0.000 2.239 1847 C HA 0.274 4.734 4.460 -0.000 0.000 0.325 1847 C C -0.337 174.734 174.990 0.134 0.000 1.231 1847 C CA -0.546 58.478 59.018 0.009 0.000 1.652 1847 C CB -0.153 27.645 27.740 0.098 0.000 2.284 1847 C HN 0.684 nan 8.230 nan 0.000 0.499 1848 Q N 3.289 123.190 119.800 0.167 0.000 2.314 1848 Q HA 0.276 4.616 4.340 -0.000 0.000 0.258 1848 Q C 0.075 176.392 176.000 0.529 0.000 0.954 1848 Q CA 0.626 56.621 55.803 0.319 0.000 0.890 1848 Q CB 0.703 29.651 28.738 0.350 0.000 1.210 1848 Q HN 0.740 nan 8.270 nan 0.000 0.410 1849 E N 2.294 122.700 120.200 0.344 0.000 2.415 1849 E HA -0.069 4.281 4.350 -0.000 0.000 0.263 1849 E C 0.476 177.212 176.600 0.228 0.000 0.995 1849 E CA -0.160 56.377 56.400 0.229 0.000 0.915 1849 E CB 0.565 30.339 29.700 0.124 0.000 0.951 1849 E HN 0.496 nan 8.360 nan 0.000 0.449 1850 L N 3.217 124.431 121.223 -0.014 0.000 2.351 1850 L HA -0.242 4.098 4.340 -0.000 0.000 0.220 1850 L C 1.744 178.601 176.870 -0.021 0.000 1.127 1850 L CA 1.268 55.978 54.840 -0.216 0.000 0.786 1850 L CB -0.671 41.152 42.059 -0.394 0.000 0.914 1850 L HN 0.686 nan 8.230 nan 0.000 0.443 1851 D N 0.081 120.485 120.400 0.006 0.000 2.605 1851 D HA -0.313 4.327 4.640 -0.000 0.000 0.219 1851 D C 2.033 178.298 176.300 -0.058 0.000 1.132 1851 D CA 2.708 56.695 54.000 -0.022 0.000 0.968 1851 D CB -0.267 40.525 40.800 -0.012 0.000 1.330 1851 D HN 0.430 nan 8.370 nan 0.000 0.512 1852 T N -2.222 112.249 114.554 -0.139 0.000 2.929 1852 T HA -0.193 4.157 4.350 -0.000 0.000 0.271 1852 T C 2.066 176.608 174.700 -0.265 0.000 1.085 1852 T CA 1.269 63.219 62.100 -0.250 0.000 1.125 1852 T CB -0.878 67.757 68.868 -0.389 0.000 0.874 1852 T HN 0.316 nan 8.240 nan 0.000 0.494 1853 Y N 0.970 121.270 120.300 0.001 0.000 2.546 1853 Y HA 0.411 4.961 4.550 -0.000 0.000 0.287 1853 Y C 1.089 176.961 175.900 -0.047 0.000 1.158 1853 Y CA -0.661 57.441 58.100 0.004 0.000 1.307 1853 Y CB -0.370 38.123 38.460 0.055 0.000 1.036 1853 Y HN 0.173 nan 8.280 nan 0.000 0.532 1854 L N 1.530 122.771 121.223 0.030 0.000 2.455 1854 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 1854 L C -0.226 176.651 176.870 0.012 0.000 1.174 1854 L CA 0.234 55.068 54.840 -0.010 0.000 0.869 1854 L CB 0.518 42.554 42.059 -0.039 0.000 1.130 1854 L HN 0.117 nan 8.230 nan 0.000 0.474 1855 I N 5.820 126.400 120.570 0.016 0.000 2.304 1855 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 1855 I C -1.927 174.231 176.117 0.067 0.000 1.018 1855 I CA -1.990 59.336 61.300 0.045 0.000 1.260 1855 I CB 1.119 39.135 38.000 0.026 0.000 1.390 1855 I HN 0.343 nan 8.210 nan 0.000 0.475 1856 P HA -0.024 nan 4.420 nan 0.000 0.262 1856 P C -0.795 176.598 177.300 0.155 0.000 1.182 1856 P CA 0.111 63.274 63.100 0.105 0.000 0.761 1856 P CB 0.388 32.154 31.700 0.109 0.000 0.795 1857 Q N 2.014 121.852 119.800 0.063 0.000 2.248 1857 Q HA 0.510 4.850 4.340 -0.000 0.000 0.263 1857 Q C -0.106 175.891 176.000 -0.004 0.000 1.007 1857 Q CA -0.707 55.121 55.803 0.042 0.000 0.877 1857 Q CB 1.818 30.560 28.738 0.006 0.000 1.315 1857 Q HN 0.424 nan 8.270 nan 0.000 0.454 1858 I N 3.026 123.585 120.570 -0.019 0.000 2.328 1858 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 1858 I C -1.877 174.216 176.117 -0.040 0.000 1.012 1858 I CA -1.785 59.482 61.300 -0.056 0.000 1.195 1858 I CB 1.378 39.323 38.000 -0.091 0.000 1.350 1858 I HN 0.286 nan 8.210 nan 0.000 0.464 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 1859 P CB 0.000 31.680 31.700 -0.033 0.000 0.726