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_A 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 0.000 176.636 176.600 0.059 0.000 0.988 1648 K CA 0.000 56.320 56.287 0.055 0.000 0.838 1648 K CB 0.000 32.525 32.500 0.042 0.000 1.064 1649 R N 0.794 121.335 120.500 0.068 0.000 2.561 1649 R HA 0.455 4.810 4.340 0.026 0.000 0.297 1649 R C -0.785 175.571 176.300 0.092 0.000 0.969 1649 R CA -0.598 55.543 56.100 0.068 0.000 0.879 1649 R CB 1.303 31.637 30.300 0.057 0.000 1.178 1649 R HN -0.002 nan 8.270 nan 0.000 0.445 1650 M N 2.229 121.884 119.600 0.091 0.000 2.185 1650 M HA 0.307 4.803 4.480 0.026 0.000 0.357 1650 M C -0.650 175.718 176.300 0.114 0.000 1.260 1650 M CA 0.404 55.776 55.300 0.120 0.000 1.124 1650 M CB 0.997 33.639 32.600 0.071 0.000 1.600 1650 M HN 0.755 nan 8.290 nan 0.000 0.467 1651 S N 7.046 122.845 115.700 0.165 0.000 2.689 1651 S HA 0.576 5.062 4.470 0.026 0.000 0.274 1651 S C -0.764 173.956 174.600 0.201 0.000 1.176 1651 S CA -1.010 57.280 58.200 0.150 0.000 1.014 1651 S CB 0.795 64.074 63.200 0.131 0.000 1.071 1651 S HN 0.815 nan 8.310 nan 0.000 0.478 1652 M N 3.571 123.281 119.600 0.184 0.000 2.706 1652 M HA 0.895 5.391 4.480 0.026 0.000 0.304 1652 M C -0.900 175.525 176.300 0.209 0.000 1.217 1652 M CA -0.941 54.497 55.300 0.230 0.000 0.922 1652 M CB 1.595 34.340 32.600 0.242 0.000 1.637 1652 M HN 0.368 nan 8.290 nan 0.000 0.492 1653 V N 0.811 120.860 119.914 0.225 0.000 3.114 1653 V HA 0.715 4.851 4.120 0.026 0.000 0.308 1653 V C -1.234 175.000 176.094 0.234 0.000 1.168 1653 V CA -0.674 61.759 62.300 0.222 0.000 1.015 1653 V CB 2.823 34.764 31.823 0.196 0.000 1.050 1653 V HN 0.792 nan 8.190 nan 0.000 0.433 1654 V N 3.040 123.109 119.914 0.259 0.000 2.581 1654 V HA 0.803 4.939 4.120 0.026 0.000 0.303 1654 V C -0.177 176.042 176.094 0.208 0.000 1.041 1654 V CA -0.368 62.088 62.300 0.260 0.000 0.907 1654 V CB 1.741 33.785 31.823 0.369 0.000 0.994 1654 V HN 0.879 nan 8.190 nan 0.000 0.442 1655 S N 1.844 117.648 115.700 0.173 0.000 2.575 1655 S HA 0.657 5.143 4.470 0.026 0.000 0.278 1655 S C 0.375 175.026 174.600 0.085 0.000 1.139 1655 S CA 0.459 58.733 58.200 0.124 0.000 0.954 1655 S CB 1.289 64.563 63.200 0.123 0.000 1.054 1655 S HN 2.129 nan 8.310 nan 0.000 0.483 1656 G N 3.034 111.862 108.800 0.047 0.000 2.137 1656 G HA2 -0.153 3.823 3.960 0.026 0.000 0.237 1656 G HA3 -0.153 3.823 3.960 0.026 0.000 0.237 1656 G C -0.398 174.478 174.900 -0.039 0.000 1.002 1656 G CA 0.195 45.298 45.100 0.005 0.000 0.702 1656 G HN 0.723 nan 8.290 nan 0.000 0.515 1657 L N 1.627 122.837 121.223 -0.022 0.000 2.341 1657 L HA 0.518 4.874 4.340 0.026 0.000 0.278 1657 L C 1.259 178.109 176.870 -0.032 0.000 1.005 1657 L CA -0.419 54.376 54.840 -0.074 0.000 0.818 1657 L CB 1.805 43.844 42.059 -0.034 0.000 1.259 1657 L HN 0.384 nan 8.230 nan 0.000 0.418 1658 T N -0.080 114.433 114.554 -0.067 0.000 2.926 1658 T HA 0.135 4.500 4.350 0.026 0.000 0.307 1658 T C -1.662 173.044 174.700 0.012 0.000 1.059 1658 T CA -1.334 60.745 62.100 -0.035 0.000 1.122 1658 T CB 0.782 69.623 68.868 -0.045 0.000 0.972 1658 T HN 0.385 nan 8.240 nan 0.000 0.545 1659 P HA -0.262 nan 4.420 nan 0.000 0.218 1659 P C 1.599 178.959 177.300 0.099 0.000 1.165 1659 P CA 1.592 64.708 63.100 0.028 0.000 0.922 1659 P CB 0.016 31.707 31.700 -0.014 0.000 0.794 1660 E N 0.232 120.464 120.200 0.053 0.000 2.130 1660 E HA -0.217 4.149 4.350 0.026 0.000 0.196 1660 E C 1.975 178.622 176.600 0.079 0.000 0.998 1660 E CA 1.289 57.725 56.400 0.059 0.000 0.806 1660 E CB -0.851 28.865 29.700 0.027 0.000 0.738 1660 E HN 0.502 nan 8.360 nan 0.000 0.459 1661 E N 0.087 120.315 120.200 0.047 0.000 2.046 1661 E HA -0.082 4.284 4.350 0.026 0.000 0.190 1661 E C 1.894 178.570 176.600 0.126 0.000 0.982 1661 E CA 0.471 56.882 56.400 0.019 0.000 0.800 1661 E CB -0.276 29.257 29.700 -0.279 0.000 0.756 1661 E HN 0.186 nan 8.360 nan 0.000 0.449 1662 F N 1.309 121.259 119.950 -0.001 0.000 2.120 1662 F HA -0.306 4.236 4.527 0.025 0.000 0.300 1662 F C 2.344 178.212 175.800 0.113 0.000 1.095 1662 F CA 1.340 59.377 58.000 0.061 0.000 1.249 1662 F CB -0.068 38.950 39.000 0.030 0.000 0.995 1662 F HN 0.017 nan 8.300 nan 0.000 0.480 1663 M N 0.762 120.550 119.600 0.313 0.000 2.089 1663 M HA -0.271 4.225 4.480 0.026 0.000 0.257 1663 M C 1.979 178.357 176.300 0.131 0.000 1.071 1663 M CA 1.877 57.317 55.300 0.233 0.000 1.096 1663 M CB -1.031 31.673 32.600 0.174 0.000 1.330 1663 M HN 0.293 nan 8.290 nan 0.000 0.403 1664 L N -1.743 119.533 121.223 0.088 0.000 2.141 1664 L HA -0.182 4.173 4.340 0.026 0.000 0.209 1664 L C 2.181 179.046 176.870 -0.008 0.000 1.094 1664 L CA 0.565 55.425 54.840 0.033 0.000 0.763 1664 L CB -0.709 41.362 42.059 0.019 0.000 0.908 1664 L HN 0.141 nan 8.230 nan 0.000 0.437 1665 V N -1.117 118.770 119.914 -0.044 0.000 2.379 1665 V HA -0.294 3.841 4.120 0.026 0.000 0.245 1665 V C 2.210 178.246 176.094 -0.097 0.000 1.044 1665 V CA 1.517 63.764 62.300 -0.087 0.000 1.036 1665 V CB -0.587 31.136 31.823 -0.166 0.000 0.664 1665 V HN 0.406 nan 8.190 nan 0.000 0.453 1666 Y N 1.403 121.501 120.300 -0.337 0.000 2.207 1666 Y HA -0.251 4.314 4.550 0.025 0.000 0.287 1666 Y C 2.565 178.415 175.900 -0.083 0.000 1.156 1666 Y CA 2.162 60.133 58.100 -0.215 0.000 1.182 1666 Y CB -0.217 38.168 38.460 -0.124 0.000 0.979 1666 Y HN 0.138 nan 8.280 nan 0.000 0.521 1667 K N -0.734 119.594 120.400 -0.120 0.000 2.057 1667 K HA -0.224 4.112 4.320 0.026 0.000 0.207 1667 K C 2.125 178.622 176.600 -0.172 0.000 1.049 1667 K CA 1.684 57.865 56.287 -0.177 0.000 0.931 1667 K CB -0.629 31.843 32.500 -0.046 0.000 0.714 1667 K HN 0.388 nan 8.250 nan 0.000 0.440 1668 F N 1.232 121.038 119.950 -0.241 0.000 2.186 1668 F HA -0.083 4.461 4.527 0.029 0.000 0.299 1668 F C 1.956 177.653 175.800 -0.171 0.000 1.090 1668 F CA 1.296 59.172 58.000 -0.207 0.000 1.307 1668 F CB -0.356 38.490 39.000 -0.256 0.000 1.019 1668 F HN 0.067 nan 8.300 nan 0.000 0.489 1669 A N 0.457 123.136 122.820 -0.235 0.000 1.930 1669 A HA -0.099 4.237 4.320 0.026 0.000 0.217 1669 A C 2.357 179.748 177.584 -0.321 0.000 1.175 1669 A CA 1.072 52.940 52.037 -0.281 0.000 0.627 1669 A CB -0.502 18.415 19.000 -0.139 0.000 0.815 1669 A HN 0.272 nan 8.150 nan 0.000 0.443 1670 R N -0.183 120.081 120.500 -0.392 0.000 2.090 1670 R HA -0.017 4.338 4.340 0.026 0.000 0.228 1670 R C 1.976 178.051 176.300 -0.376 0.000 1.110 1670 R CA 0.909 56.789 56.100 -0.368 0.000 0.973 1670 R CB -0.435 29.566 30.300 -0.497 0.000 0.869 1670 R HN 0.407 nan 8.270 nan 0.000 0.440 1671 K N 0.099 120.208 120.400 -0.485 0.000 2.074 1671 K HA -0.158 4.178 4.320 0.026 0.000 0.209 1671 K C 1.356 177.370 176.600 -0.977 0.000 1.048 1671 K CA 1.327 57.200 56.287 -0.691 0.000 0.926 1671 K CB -0.037 31.957 32.500 -0.844 0.000 0.713 1671 K HN 0.413 nan 8.250 nan 0.000 0.444 1672 H N -1.608 117.047 119.070 -0.692 0.000 2.755 1672 H HA 0.094 4.667 4.556 0.027 0.000 0.273 1672 H C -0.301 174.609 175.328 -0.696 0.000 1.055 1672 H CA 0.047 55.630 56.048 -0.776 0.000 1.191 1672 H CB 0.506 29.828 29.762 -0.733 0.000 1.536 1672 H HN 0.303 nan 8.280 nan 0.000 0.529 1673 H N -1.058 117.919 119.070 -0.155 0.000 2.936 1673 H HA -0.127 4.445 4.556 0.027 0.000 0.276 1673 H C 0.148 175.422 175.328 -0.089 0.000 1.216 1673 H CA 0.621 56.602 56.048 -0.111 0.000 1.132 1673 H CB -2.686 27.027 29.762 -0.081 0.000 1.303 1673 H HN 0.347 nan 8.280 nan 0.000 0.370 1674 I N 1.646 122.179 120.570 -0.062 0.000 2.365 1674 I HA 0.120 4.306 4.170 0.026 0.000 0.291 1674 I C 0.993 177.103 176.117 -0.011 0.000 1.004 1674 I CA -0.301 60.968 61.300 -0.052 0.000 1.311 1674 I CB 1.272 39.191 38.000 -0.135 0.000 1.401 1674 I HN -0.053 nan 8.210 nan 0.000 0.491 1675 T N 6.917 121.490 114.554 0.032 0.000 2.934 1675 T HA 0.162 4.527 4.350 0.026 0.000 0.306 1675 T C -0.312 174.436 174.700 0.081 0.000 1.042 1675 T CA 0.131 62.269 62.100 0.062 0.000 1.145 1675 T CB 0.392 69.306 68.868 0.077 0.000 0.982 1675 T HN 0.269 nan 8.240 nan 0.000 0.544 1676 L N 3.834 125.121 121.223 0.108 0.000 2.415 1676 L HA 0.491 4.847 4.340 0.026 0.000 0.268 1676 L C -0.123 176.857 176.870 0.183 0.000 0.984 1676 L CA -0.190 54.737 54.840 0.145 0.000 0.853 1676 L CB 1.754 43.895 42.059 0.138 0.000 1.215 1676 L HN 0.647 nan 8.230 nan 0.000 0.419 1677 T N 2.248 116.908 114.554 0.178 0.000 2.867 1677 T HA 0.286 4.652 4.350 0.026 0.000 0.282 1677 T C 1.194 176.017 174.700 0.205 0.000 1.000 1677 T CA 0.093 62.295 62.100 0.169 0.000 1.042 1677 T CB 0.742 69.689 68.868 0.133 0.000 0.973 1677 T HN 0.848 nan 8.240 nan 0.000 0.465 1678 N N 4.033 122.844 118.700 0.184 0.000 2.446 1678 N HA 0.094 4.850 4.740 0.026 0.000 0.179 1678 N C 0.273 175.854 175.510 0.119 0.000 1.054 1678 N CA 0.022 53.171 53.050 0.165 0.000 0.905 1678 N CB 0.200 38.728 38.487 0.069 0.000 0.973 1678 N HN 0.364 nan 8.380 nan 0.000 0.448 1679 L N 1.308 122.596 121.223 0.107 0.000 2.322 1679 L HA 0.390 4.746 4.340 0.026 0.000 0.281 1679 L C -0.595 176.345 176.870 0.117 0.000 1.014 1679 L CA -1.200 53.697 54.840 0.094 0.000 0.815 1679 L CB 2.121 44.215 42.059 0.059 0.000 1.247 1679 L HN 0.145 nan 8.230 nan 0.000 0.421 1680 I N 3.854 124.507 120.570 0.139 0.000 2.471 1680 I HA 0.066 4.252 4.170 0.026 0.000 0.294 1680 I C 0.616 176.847 176.117 0.189 0.000 1.123 1680 I CA 0.459 61.870 61.300 0.185 0.000 1.336 1680 I CB 0.352 38.488 38.000 0.227 0.000 1.430 1680 I HN 0.646 nan 8.210 nan 0.000 0.533 1681 T N 2.162 116.814 114.554 0.164 0.000 2.912 1681 T HA 0.390 4.756 4.350 0.026 0.000 0.280 1681 T C 0.915 175.757 174.700 0.237 0.000 0.989 1681 T CA -0.548 61.625 62.100 0.122 0.000 0.995 1681 T CB 1.089 70.004 68.868 0.079 0.000 1.077 1681 T HN 0.554 nan 8.240 nan 0.000 0.531 1682 E N 0.050 120.362 120.200 0.186 0.000 2.333 1682 E HA -0.043 4.323 4.350 0.026 0.000 0.198 1682 E C 1.645 178.360 176.600 0.191 0.000 1.007 1682 E CA 0.861 57.439 56.400 0.296 0.000 0.845 1682 E CB -0.236 29.581 29.700 0.195 0.000 0.766 1682 E HN 0.754 nan 8.360 nan 0.000 0.507 1683 E N 0.285 120.567 120.200 0.138 0.000 2.318 1683 E HA 0.002 4.368 4.350 0.026 0.000 0.193 1683 E C 0.122 176.795 176.600 0.121 0.000 0.998 1683 E CA 0.634 57.100 56.400 0.111 0.000 0.859 1683 E CB 0.041 29.794 29.700 0.088 0.000 0.812 1683 E HN 0.264 nan 8.360 nan 0.000 0.492 1684 T N -0.897 113.742 114.554 0.141 0.000 2.937 1684 T HA 0.012 4.378 4.350 0.026 0.000 0.316 1684 T C 1.186 175.966 174.700 0.134 0.000 1.079 1684 T CA 0.499 62.689 62.100 0.150 0.000 1.131 1684 T CB 1.246 70.212 68.868 0.162 0.000 1.000 1684 T HN 0.193 nan 8.240 nan 0.000 0.549 1685 T N -1.783 112.875 114.554 0.174 0.000 2.964 1685 T HA 0.191 4.557 4.350 0.026 0.000 0.249 1685 T C 0.175 174.893 174.700 0.029 0.000 1.000 1685 T CA -0.067 62.114 62.100 0.135 0.000 0.992 1685 T CB -0.133 68.863 68.868 0.213 0.000 1.087 1685 T HN 0.744 nan 8.240 nan 0.000 0.489 1686 H N -0.085 119.074 119.070 0.147 0.000 2.622 1686 H HA 0.764 5.335 4.556 0.025 0.000 0.363 1686 H C -1.251 174.163 175.328 0.145 0.000 1.151 1686 H CA -0.777 55.362 56.048 0.151 0.000 1.184 1686 H CB 2.169 32.006 29.762 0.125 0.000 1.643 1686 H HN 0.018 nan 8.280 nan 0.000 0.531 1687 V N 3.300 123.355 119.914 0.235 0.000 2.409 1687 V HA 0.202 4.338 4.120 0.026 0.000 0.290 1687 V C -0.451 175.782 176.094 0.232 0.000 1.017 1687 V CA -0.764 61.653 62.300 0.195 0.000 0.841 1687 V CB 1.634 33.521 31.823 0.107 0.000 1.003 1687 V HN 0.511 nan 8.190 nan 0.000 0.426 1688 V N 6.658 126.732 119.914 0.267 0.000 2.461 1688 V HA 0.453 4.589 4.120 0.026 0.000 0.275 1688 V C 0.202 176.454 176.094 0.263 0.000 1.047 1688 V CA -0.047 62.433 62.300 0.300 0.000 0.955 1688 V CB 1.335 33.359 31.823 0.334 0.000 0.988 1688 V HN 0.701 nan 8.190 nan 0.000 0.471 1689 M N 4.065 123.835 119.600 0.283 0.000 2.535 1689 M HA 0.493 4.989 4.480 0.026 0.000 0.314 1689 M C -0.529 175.933 176.300 0.270 0.000 1.153 1689 M CA -1.353 54.094 55.300 0.246 0.000 0.924 1689 M CB 1.879 34.632 32.600 0.255 0.000 1.710 1689 M HN 0.437 nan 8.290 nan 0.000 0.451 1690 K N 2.016 122.518 120.400 0.170 0.000 2.297 1690 K HA 0.433 4.769 4.320 0.026 0.000 0.286 1690 K C -0.192 176.530 176.600 0.204 0.000 1.053 1690 K CA 0.223 56.600 56.287 0.150 0.000 0.940 1690 K CB 0.548 33.048 32.500 -0.000 0.000 1.019 1690 K HN 0.864 nan 8.250 nan 0.000 0.475 1691 T N -0.159 114.585 114.554 0.317 0.000 2.604 1691 T HA 0.609 4.975 4.350 0.026 0.000 0.267 1691 T C -1.305 173.534 174.700 0.231 0.000 0.923 1691 T CA -0.864 61.386 62.100 0.251 0.000 1.077 1691 T CB 0.924 69.953 68.868 0.269 0.000 1.392 1691 T HN 0.523 nan 8.240 nan 0.000 0.531 1692 D N -0.357 120.055 120.400 0.021 0.000 2.788 1692 D HA 0.612 5.268 4.640 0.026 0.000 0.247 1692 D C 0.325 176.374 176.300 -0.419 0.000 1.236 1692 D CA -0.062 53.870 54.000 -0.113 0.000 0.898 1692 D CB 0.924 41.706 40.800 -0.031 0.000 1.401 1692 D HN 1.124 nan 8.370 nan 0.000 0.549 1696 V N 1.441 121.432 119.914 0.127 0.000 2.481 1696 V HA 0.541 4.677 4.120 0.026 0.000 0.286 1696 V C 0.547 176.683 176.094 0.071 0.000 1.042 1696 V CA -0.862 61.492 62.300 0.091 0.000 0.928 1696 V CB 1.220 33.068 31.823 0.041 0.000 0.986 1696 V HN 0.609 nan 8.190 nan 0.000 0.462 1697 C N 3.225 122.545 119.300 0.034 0.000 2.803 1697 C HA 0.770 5.245 4.460 0.026 0.000 0.389 1697 C C 0.020 174.929 174.990 -0.136 0.000 1.433 1697 C CA -0.857 58.149 59.018 -0.019 0.000 1.714 1697 C CB 1.440 29.181 27.740 0.001 0.000 2.106 1697 C HN 0.802 nan 8.230 nan 0.000 0.480 1698 E N 0.182 120.283 120.200 -0.165 0.000 2.292 1698 E HA 0.405 4.771 4.350 0.026 0.000 0.258 1698 E C -0.804 175.545 176.600 -0.419 0.000 1.115 1698 E CA -0.420 55.859 56.400 -0.201 0.000 0.929 1698 E CB 0.708 30.343 29.700 -0.108 0.000 1.161 1698 E HN 0.537 nan 8.360 nan 0.000 0.453 1699 R N 0.131 120.428 120.500 -0.339 0.000 2.338 1699 R HA 0.415 4.771 4.340 0.026 0.000 0.317 1699 R C -0.775 175.367 176.300 -0.263 0.000 0.968 1699 R CA -0.059 55.755 56.100 -0.477 0.000 0.849 1699 R CB 1.417 31.608 30.300 -0.183 0.000 1.128 1699 R HN 0.336 nan 8.270 nan 0.000 0.448 1700 T N 2.814 117.130 114.554 -0.395 0.000 2.916 1700 T HA 0.117 4.483 4.350 0.026 0.000 0.305 1700 T C 0.792 175.504 174.700 0.020 0.000 1.119 1700 T CA -0.710 61.339 62.100 -0.086 0.000 1.008 1700 T CB 1.839 70.684 68.868 -0.038 0.000 1.129 1700 T HN 0.532 nan 8.240 nan 0.000 0.480 1701 L N 3.393 124.744 121.223 0.215 0.000 2.021 1701 L HA -0.142 4.214 4.340 0.026 0.000 0.215 1701 L C 2.110 179.119 176.870 0.231 0.000 1.074 1701 L CA 1.978 57.005 54.840 0.311 0.000 0.760 1701 L CB -0.417 41.770 42.059 0.214 0.000 0.889 1701 L HN 0.596 nan 8.230 nan 0.000 0.433 1702 K N -1.742 118.745 120.400 0.146 0.000 2.217 1702 K HA -0.182 4.154 4.320 0.026 0.000 0.202 1702 K C 2.026 178.668 176.600 0.070 0.000 1.051 1702 K CA 1.462 57.822 56.287 0.122 0.000 0.952 1702 K CB -0.476 32.098 32.500 0.124 0.000 0.736 1702 K HN 0.426 nan 8.250 nan 0.000 0.453 1703 Y N 1.290 121.504 120.300 -0.142 0.000 2.070 1703 Y HA -0.271 4.288 4.550 0.015 0.000 0.279 1703 Y C 1.842 177.598 175.900 -0.240 0.000 1.134 1703 Y CA 1.655 59.597 58.100 -0.262 0.000 1.113 1703 Y CB -0.515 37.657 38.460 -0.479 0.000 0.981 1703 Y HN -0.098 nan 8.280 nan 0.000 0.487 1704 F N -0.038 119.963 119.950 0.085 0.000 2.154 1704 F HA -0.277 4.267 4.527 0.028 0.000 0.301 1704 F C 2.331 178.033 175.800 -0.163 0.000 1.087 1704 F CA 1.258 59.223 58.000 -0.058 0.000 1.274 1704 F CB -0.747 38.270 39.000 0.028 0.000 1.009 1704 F HN 0.081 nan 8.300 nan 0.000 0.485 1705 L N -0.178 121.075 121.223 0.050 0.000 2.141 1705 L HA -0.122 4.234 4.340 0.026 0.000 0.209 1705 L C 2.775 179.539 176.870 -0.175 0.000 1.094 1705 L CA 1.208 55.988 54.840 -0.100 0.000 0.763 1705 L CB -1.315 40.741 42.059 -0.005 0.000 0.908 1705 L HN 0.285 nan 8.230 nan 0.000 0.437 1706 G N 0.463 109.172 108.800 -0.152 0.000 2.418 1706 G HA2 -0.210 3.766 3.960 0.026 0.000 0.217 1706 G HA3 -0.210 3.766 3.960 0.026 0.000 0.217 1706 G C 1.540 176.270 174.900 -0.284 0.000 1.158 1706 G CA 0.586 45.572 45.100 -0.191 0.000 0.771 1706 G HN 0.310 nan 8.290 nan 0.000 0.545 1707 I N 1.182 121.551 120.570 -0.336 0.000 2.546 1707 I HA -0.039 4.147 4.170 0.026 0.000 0.255 1707 I C 3.181 179.113 176.117 -0.308 0.000 1.163 1707 I CA 0.648 61.734 61.300 -0.356 0.000 1.457 1707 I CB -0.175 37.611 38.000 -0.357 0.000 1.092 1707 I HN 0.237 nan 8.210 nan 0.000 0.434 1708 A N 1.073 123.743 122.820 -0.249 0.000 1.855 1708 A HA -0.051 4.285 4.320 0.026 0.000 0.215 1708 A C 2.195 179.599 177.584 -0.300 0.000 1.191 1708 A CA 1.770 53.657 52.037 -0.249 0.000 0.613 1708 A CB -1.153 17.664 19.000 -0.305 0.000 0.829 1708 A HN 0.432 nan 8.150 nan 0.000 0.442 1709 G N -1.702 106.901 108.800 -0.328 0.000 3.448 1709 G HA2 0.407 4.383 3.960 0.026 0.000 0.261 1709 G HA3 0.407 4.383 3.960 0.026 0.000 0.261 1709 G C 0.981 175.726 174.900 -0.258 0.000 1.173 1709 G CA 0.509 45.446 45.100 -0.272 0.000 0.835 1709 G HN 1.554 nan 8.290 nan 0.000 0.534 1710 G N 0.853 109.448 108.800 -0.342 0.000 2.305 1710 G HA2 -0.298 3.677 3.960 0.026 0.000 0.287 1710 G HA3 -0.298 3.677 3.960 0.026 0.000 0.287 1710 G C 0.603 175.276 174.900 -0.378 0.000 1.036 1710 G CA 0.337 45.192 45.100 -0.409 0.000 0.887 1710 G HN 0.512 nan 8.290 nan 0.000 0.505 1711 K N -1.213 119.002 120.400 -0.309 0.000 2.118 1711 K HA 0.271 4.607 4.320 0.026 0.000 0.240 1711 K C 0.337 176.721 176.600 -0.359 0.000 1.035 1711 K CA -0.781 55.356 56.287 -0.250 0.000 0.899 1711 K CB 0.589 33.016 32.500 -0.121 0.000 1.085 1711 K HN 0.206 nan 8.250 nan 0.000 0.498 1712 W N 0.865 121.948 121.300 -0.362 0.000 2.368 1712 W HA 0.116 4.788 4.660 0.021 0.000 0.316 1712 W C -0.030 176.341 176.519 -0.246 0.000 1.375 1712 W CA -0.350 56.768 57.345 -0.379 0.000 1.261 1712 W CB 0.372 29.466 29.460 -0.610 0.000 1.298 1712 W HN 0.036 nan 8.180 nan 0.000 0.539 1713 V N 6.386 126.276 119.914 -0.039 0.000 2.270 1713 V HA 0.204 4.340 4.120 0.026 0.000 0.263 1713 V C -0.061 176.089 176.094 0.093 0.000 1.066 1713 V CA -0.819 61.477 62.300 -0.006 0.000 0.857 1713 V CB -0.119 31.619 31.823 -0.142 0.000 1.099 1713 V HN 0.237 nan 8.190 nan 0.000 0.476 1714 V N 3.221 123.224 119.914 0.147 0.000 2.483 1714 V HA 0.430 4.565 4.120 0.026 0.000 0.295 1714 V C 0.728 176.979 176.094 0.262 0.000 1.035 1714 V CA -0.242 62.139 62.300 0.134 0.000 0.896 1714 V CB 2.039 33.803 31.823 -0.099 0.000 0.986 1714 V HN 0.820 nan 8.190 nan 0.000 0.447 1715 S N 2.877 118.803 115.700 0.376 0.000 2.576 1715 S HA 0.026 4.512 4.470 0.026 0.000 0.272 1715 S C 0.900 175.806 174.600 0.511 0.000 1.352 1715 S CA 0.310 58.828 58.200 0.529 0.000 1.021 1715 S CB 0.251 63.944 63.200 0.822 0.000 0.887 1715 S HN 0.717 nan 8.310 nan 0.000 0.542 1716 Y N 3.331 123.831 120.300 0.332 0.000 2.200 1716 Y HA -0.080 4.483 4.550 0.021 0.000 0.290 1716 Y C 1.527 177.467 175.900 0.066 0.000 1.137 1716 Y CA 1.696 59.884 58.100 0.147 0.000 1.163 1716 Y CB -0.423 38.056 38.460 0.032 0.000 0.988 1716 Y HN 0.767 nan 8.280 nan 0.000 0.518 1717 F N -0.624 119.330 119.950 0.007 0.000 2.184 1717 F HA -0.300 4.251 4.527 0.040 0.000 0.301 1717 F C 2.088 177.705 175.800 -0.304 0.000 1.076 1717 F CA 1.853 59.792 58.000 -0.101 0.000 1.295 1717 F CB -1.035 38.079 39.000 0.191 0.000 1.026 1717 F HN 0.347 nan 8.300 nan 0.000 0.494 1718 W N 0.812 121.845 121.300 -0.444 0.000 2.308 1718 W HA -0.266 4.411 4.660 0.028 0.000 0.301 1718 W C 2.062 178.007 176.519 -0.956 0.000 1.220 1718 W CA 2.258 58.887 57.345 -1.193 0.000 1.240 1718 W CB -0.728 28.349 29.460 -0.639 0.000 1.142 1718 W HN -0.135 nan 8.180 nan 0.000 0.521 1719 V N 0.384 119.724 119.914 -0.957 0.000 2.346 1719 V HA -0.255 3.880 4.120 0.026 0.000 0.244 1719 V C 2.569 178.041 176.094 -1.037 0.000 1.037 1719 V CA 2.564 64.026 62.300 -1.396 0.000 1.029 1719 V CB -1.641 29.550 31.823 -1.053 0.000 0.663 1719 V HN 0.359 nan 8.190 nan 0.000 0.454 1720 T N -1.415 112.627 114.554 -0.854 0.000 2.737 1720 T HA -0.299 4.067 4.350 0.026 0.000 0.265 1720 T C 1.873 176.353 174.700 -0.367 0.000 1.038 1720 T CA 1.846 63.599 62.100 -0.578 0.000 1.144 1720 T CB -0.387 68.125 68.868 -0.593 0.000 0.866 1720 T HN 0.334 nan 8.240 nan 0.000 0.434 1721 Q N 0.756 120.376 119.800 -0.300 0.000 2.167 1721 Q HA 0.088 4.444 4.340 0.026 0.000 0.202 1721 Q C 2.531 178.425 176.000 -0.176 0.000 0.970 1721 Q CA 1.339 57.076 55.803 -0.109 0.000 0.855 1721 Q CB -0.650 28.166 28.738 0.130 0.000 0.911 1721 Q HN 0.572 nan 8.270 nan 0.000 0.438 1722 S N -0.825 114.637 115.700 -0.397 0.000 2.362 1722 S HA 0.036 4.522 4.470 0.026 0.000 0.221 1722 S C 1.709 176.202 174.600 -0.180 0.000 1.032 1722 S CA 0.670 58.671 58.200 -0.333 0.000 0.973 1722 S CB -0.155 62.675 63.200 -0.617 0.000 0.849 1722 S HN 0.404 nan 8.310 nan 0.000 0.465 1723 I N 1.354 121.781 120.570 -0.239 0.000 2.226 1723 I HA -0.212 3.974 4.170 0.026 0.000 0.245 1723 I C 2.589 178.659 176.117 -0.079 0.000 1.100 1723 I CA 1.241 62.480 61.300 -0.102 0.000 1.374 1723 I CB -0.250 37.666 38.000 -0.140 0.000 1.057 1723 I HN 0.271 nan 8.210 nan 0.000 0.413 1724 K N 0.866 121.205 120.400 -0.101 0.000 2.057 1724 K HA -0.200 4.136 4.320 0.026 0.000 0.207 1724 K C 1.756 178.340 176.600 -0.028 0.000 1.049 1724 K CA 1.485 57.738 56.287 -0.056 0.000 0.931 1724 K CB 0.023 32.495 32.500 -0.047 0.000 0.714 1724 K HN 0.360 nan 8.250 nan 0.000 0.440 1725 E N -0.295 119.890 120.200 -0.024 0.000 2.481 1725 E HA -0.018 4.348 4.350 0.026 0.000 0.195 1725 E C 0.103 176.704 176.600 0.001 0.000 1.047 1725 E CA 0.009 56.409 56.400 0.001 0.000 0.867 1725 E CB 0.412 30.125 29.700 0.021 0.000 0.858 1725 E HN 0.189 nan 8.360 nan 0.000 0.513 1726 R N -0.431 120.067 120.500 -0.004 0.000 3.728 1726 R HA -0.086 4.270 4.340 0.026 0.000 0.478 1726 R C -0.116 176.202 176.300 0.030 0.000 0.932 1726 R CA 0.733 56.838 56.100 0.007 0.000 1.317 1726 R CB -1.229 29.070 30.300 -0.001 0.000 1.987 1726 R HN 0.028 nan 8.270 nan 0.000 0.509 1727 K N 0.060 120.479 120.400 0.031 0.000 2.533 1727 K HA 0.385 4.720 4.320 0.026 0.000 0.272 1727 K C 0.087 176.676 176.600 -0.019 0.000 0.985 1727 K CA -0.884 55.423 56.287 0.033 0.000 0.876 1727 K CB 1.218 33.729 32.500 0.018 0.000 1.452 1727 K HN -0.122 nan 8.250 nan 0.000 0.439 1728 M N 3.429 122.961 119.600 -0.113 0.000 2.720 1728 M HA 0.071 4.567 4.480 0.026 0.000 0.328 1728 M C 0.011 176.304 176.300 -0.011 0.000 1.682 1728 M CA 0.287 55.470 55.300 -0.195 0.000 1.381 1728 M CB -0.996 31.397 32.600 -0.345 0.000 1.868 1728 M HN 0.312 nan 8.290 nan 0.000 0.459 1729 L N 4.375 125.626 121.223 0.045 0.000 2.436 1729 L HA 0.132 4.487 4.340 0.026 0.000 0.265 1729 L C 0.976 178.092 176.870 0.410 0.000 1.168 1729 L CA -0.566 54.401 54.840 0.211 0.000 0.815 1729 L CB 0.361 42.581 42.059 0.269 0.000 1.109 1729 L HN 0.631 nan 8.230 nan 0.000 0.462 1730 N N 0.999 119.885 118.700 0.311 0.000 2.530 1730 N HA 0.024 4.780 4.740 0.026 0.000 0.277 1730 N C 0.202 175.817 175.510 0.176 0.000 1.168 1730 N CA -0.456 52.724 53.050 0.216 0.000 0.979 1730 N CB 1.227 39.768 38.487 0.089 0.000 1.141 1730 N HN 0.486 nan 8.380 nan 0.000 0.459 1731 E N 0.623 120.715 120.200 -0.179 0.000 2.153 1731 E HA -0.163 4.203 4.350 0.026 0.000 0.194 1731 E C 0.986 177.501 176.600 -0.141 0.000 0.988 1731 E CA 1.341 57.408 56.400 -0.554 0.000 0.811 1731 E CB -0.376 28.601 29.700 -1.205 0.000 0.746 1731 E HN 0.665 nan 8.360 nan 0.000 0.466 1732 H N 0.183 119.191 119.070 -0.102 0.000 2.457 1732 H HA -0.086 4.487 4.556 0.027 0.000 0.297 1732 H C 0.820 176.119 175.328 -0.048 0.000 1.092 1732 H CA 1.565 57.651 56.048 0.063 0.000 1.309 1732 H CB -0.126 29.678 29.762 0.071 0.000 1.382 1732 H HN 0.212 nan 8.280 nan 0.000 0.535 1733 D N -1.387 119.034 120.400 0.036 0.000 2.339 1733 D HA 0.058 4.714 4.640 0.026 0.000 0.217 1733 D C 0.114 176.016 176.300 -0.664 0.000 1.050 1733 D CA 0.354 54.203 54.000 -0.252 0.000 0.856 1733 D CB 0.225 40.894 40.800 -0.219 0.000 0.922 1733 D HN 0.355 nan 8.370 nan 0.000 0.518 1734 F N 0.504 120.311 119.950 -0.238 0.000 2.772 1734 F HA 0.219 4.764 4.527 0.031 0.000 0.316 1734 F C 0.660 176.296 175.800 -0.273 0.000 1.114 1734 F CA -0.557 57.287 58.000 -0.260 0.000 1.191 1734 F CB 0.556 39.585 39.000 0.047 0.000 1.065 1734 F HN -0.248 nan 8.300 nan 0.000 0.534 1735 E N 2.260 122.363 120.200 -0.162 0.000 2.376 1735 E HA 0.168 4.534 4.350 0.026 0.000 0.266 1735 E C 0.108 176.639 176.600 -0.115 0.000 1.009 1735 E CA -0.268 56.089 56.400 -0.072 0.000 0.902 1735 E CB 1.319 30.978 29.700 -0.068 0.000 0.972 1735 E HN 0.137 nan 8.360 nan 0.000 0.439 1736 V N 2.534 122.482 119.914 0.057 0.000 3.096 1736 V HA 0.119 4.255 4.120 0.026 0.000 0.306 1736 V C 1.012 177.161 176.094 0.093 0.000 1.088 1736 V CA -0.183 62.213 62.300 0.160 0.000 1.129 1736 V CB 1.292 33.261 31.823 0.243 0.000 1.014 1736 V HN 0.693 nan 8.190 nan 0.000 0.486 1737 R N 2.488 123.075 120.500 0.145 0.000 2.167 1737 R HA 0.480 4.836 4.340 0.026 0.000 0.195 1737 R C 0.803 177.181 176.300 0.131 0.000 1.027 1737 R CA 0.924 57.087 56.100 0.105 0.000 1.114 1737 R CB 0.293 30.656 30.300 0.105 0.000 1.075 1737 R HN 0.956 nan 8.270 nan 0.000 0.538 1738 G N 0.250 109.135 108.800 0.143 0.000 2.664 1738 G HA2 0.332 4.308 3.960 0.026 0.000 0.303 1738 G HA3 0.332 4.308 3.960 0.026 0.000 0.303 1738 G C -1.251 173.682 174.900 0.055 0.000 1.243 1738 G CA 0.235 45.410 45.100 0.125 0.000 0.826 1738 G HN 0.161 nan 8.290 nan 0.000 0.498 1739 D N -3.742 116.659 120.400 0.002 0.000 2.293 1739 D HA 0.251 4.907 4.640 0.026 0.000 0.087 1739 D C 0.536 176.811 176.300 -0.041 0.000 1.480 1739 D CA 0.970 54.920 54.000 -0.083 0.000 1.256 1739 D CB 1.052 41.701 40.800 -0.251 0.000 2.592 1739 D HN 1.144 nan 8.370 nan 0.000 0.209 1740 V N -0.276 119.631 119.914 -0.010 0.000 3.524 1740 V HA 0.132 4.268 4.120 0.026 0.000 0.257 1740 V C 1.069 177.194 176.094 0.052 0.000 1.775 1740 V CA 0.561 62.869 62.300 0.014 0.000 1.072 1740 V CB 0.879 32.708 31.823 0.010 0.000 0.940 1740 V HN 0.233 nan 8.190 nan 0.000 0.357 1741 V N 2.140 122.104 119.914 0.084 0.000 2.273 1741 V HA 0.059 4.195 4.120 0.026 0.000 0.242 1741 V C 1.104 177.262 176.094 0.106 0.000 1.035 1741 V CA 1.962 64.337 62.300 0.124 0.000 1.013 1741 V CB -0.614 31.315 31.823 0.177 0.000 0.652 1741 V HN 0.805 nan 8.190 nan 0.000 0.452 1742 N N 0.669 119.430 118.700 0.103 0.000 2.502 1742 N HA 0.539 5.294 4.740 0.026 0.000 0.280 1742 N C 0.086 175.588 175.510 -0.013 0.000 1.223 1742 N CA 0.059 53.140 53.050 0.051 0.000 0.966 1742 N CB 1.216 39.797 38.487 0.156 0.000 1.203 1742 N HN 0.161 nan 8.380 nan 0.000 0.565 1743 G N -0.679 108.069 108.800 -0.087 0.000 3.356 1743 G HA2 0.171 4.147 3.960 0.026 0.000 0.178 1743 G HA3 0.171 4.147 3.960 0.026 0.000 0.178 1743 G C 0.726 175.616 174.900 -0.017 0.000 1.175 1743 G CA -0.238 44.830 45.100 -0.053 0.000 0.840 1743 G HN 0.525 nan 8.290 nan 0.000 0.658 1744 R N 0.344 120.833 120.500 -0.019 0.000 2.112 1744 R HA -0.089 4.267 4.340 0.026 0.000 0.242 1744 R C 1.300 177.623 176.300 0.038 0.000 1.137 1744 R CA 1.989 58.099 56.100 0.016 0.000 0.944 1744 R CB -0.663 29.640 30.300 0.004 0.000 0.857 1744 R HN 0.485 nan 8.270 nan 0.000 0.435 1745 N N -0.783 117.929 118.700 0.020 0.000 2.465 1745 N HA 0.101 4.857 4.740 0.026 0.000 0.294 1745 N C -0.537 175.085 175.510 0.188 0.000 1.333 1745 N CA 0.248 53.357 53.050 0.098 0.000 0.932 1745 N CB -0.237 38.346 38.487 0.160 0.000 1.092 1745 N HN 0.315 nan 8.380 nan 0.000 0.519 1746 H N -0.920 118.163 119.070 0.021 0.000 2.827 1746 H HA -0.138 4.445 4.556 0.045 0.000 0.330 1746 H C -0.718 174.623 175.328 0.023 0.000 1.236 1746 H CA -0.063 56.000 56.048 0.025 0.000 1.165 1746 H CB -1.525 28.261 29.762 0.039 0.000 1.532 1746 H HN 0.401 nan 8.280 nan 0.000 0.434 1747 Q N 0.619 120.470 119.800 0.084 0.000 2.613 1747 Q HA 0.118 4.474 4.340 0.026 0.000 0.228 1747 Q C 1.622 177.613 176.000 -0.014 0.000 1.318 1747 Q CA 0.306 56.124 55.803 0.025 0.000 0.907 1747 Q CB 0.643 29.366 28.738 -0.024 0.000 1.593 1747 Q HN 0.599 nan 8.270 nan 0.000 0.559 1748 G N 3.030 111.842 108.800 0.020 0.000 2.476 1748 G HA2 -0.216 3.760 3.960 0.026 0.000 0.218 1748 G HA3 -0.216 3.760 3.960 0.026 0.000 0.218 1748 G C -1.021 173.799 174.900 -0.132 0.000 1.164 1748 G CA 0.456 45.550 45.100 -0.011 0.000 0.768 1748 G HN 0.484 nan 8.290 nan 0.000 0.560 1749 P HA -0.023 nan 4.420 nan 0.000 0.217 1749 P C 1.888 178.972 177.300 -0.361 0.000 1.151 1749 P CA 1.075 63.995 63.100 -0.299 0.000 0.828 1749 P CB 0.037 31.586 31.700 -0.252 0.000 0.788 1750 K N 0.176 120.403 120.400 -0.289 0.000 2.026 1750 K HA -0.153 4.183 4.320 0.026 0.000 0.208 1750 K C 2.233 178.651 176.600 -0.303 0.000 1.048 1750 K CA 1.347 57.442 56.287 -0.320 0.000 0.929 1750 K CB -0.306 32.066 32.500 -0.214 0.000 0.713 1750 K HN -0.038 nan 8.250 nan 0.000 0.439 1751 R N -0.058 120.306 120.500 -0.226 0.000 2.189 1751 R HA -0.008 4.348 4.340 0.026 0.000 0.218 1751 R C 2.026 178.131 176.300 -0.324 0.000 1.074 1751 R CA 0.913 56.901 56.100 -0.186 0.000 0.991 1751 R CB -0.055 30.204 30.300 -0.069 0.000 0.883 1751 R HN 0.195 nan 8.270 nan 0.000 0.457 1752 A N 0.825 123.353 122.820 -0.487 0.000 1.969 1752 A HA -0.115 4.221 4.320 0.026 0.000 0.218 1752 A C 2.061 179.230 177.584 -0.691 0.000 1.169 1752 A CA 0.929 52.443 52.037 -0.871 0.000 0.635 1752 A CB -0.255 18.309 19.000 -0.726 0.000 0.810 1752 A HN 0.268 nan 8.150 nan 0.000 0.445 1753 R N -0.583 119.585 120.500 -0.553 0.000 2.052 1753 R HA -0.055 4.301 4.340 0.026 0.000 0.226 1753 R C 2.172 178.247 176.300 -0.375 0.000 1.145 1753 R CA 1.518 57.312 56.100 -0.510 0.000 0.952 1753 R CB -0.293 29.612 30.300 -0.658 0.000 0.847 1753 R HN 0.646 nan 8.270 nan 0.000 0.431 1754 E N 0.337 120.343 120.200 -0.324 0.000 2.072 1754 E HA -0.077 4.289 4.350 0.026 0.000 0.191 1754 E C 0.571 177.075 176.600 -0.161 0.000 0.985 1754 E CA 0.640 56.912 56.400 -0.214 0.000 0.801 1754 E CB 0.038 29.631 29.700 -0.177 0.000 0.750 1754 E HN 0.016 nan 8.360 nan 0.000 0.452 1755 S N -0.059 115.542 115.700 -0.166 0.000 2.452 1755 S HA 0.153 4.639 4.470 0.026 0.000 0.284 1755 S C 0.211 174.728 174.600 -0.138 0.000 1.171 1755 S CA -0.262 57.883 58.200 -0.092 0.000 1.064 1755 S CB 1.440 64.647 63.200 0.013 0.000 0.967 1755 S HN 0.063 nan 8.310 nan 0.000 0.484 1756 Q N 2.352 122.101 119.800 -0.084 0.000 1.812 1756 Q HA 0.087 4.443 4.340 0.026 0.000 0.196 1756 Q C 0.643 176.622 176.000 -0.035 0.000 0.679 1756 Q CA 0.610 56.361 55.803 -0.086 0.000 0.793 1756 Q CB 0.168 28.824 28.738 -0.137 0.000 1.215 1756 Q HN 0.820 nan 8.270 nan 0.000 0.412 1757 D N 0.218 120.600 120.400 -0.031 0.000 2.378 1757 D HA -0.102 4.554 4.640 0.026 0.000 0.222 1757 D C -0.153 176.146 176.300 -0.002 0.000 0.980 1757 D CA 0.535 54.525 54.000 -0.016 0.000 0.907 1757 D CB 0.151 40.940 40.800 -0.019 0.000 0.899 1757 D HN 0.081 nan 8.370 nan 0.000 0.527 1758 R N 0.924 121.432 120.500 0.013 0.000 2.639 1758 R HA 0.270 4.626 4.340 0.026 0.000 0.273 1758 R C -0.597 175.725 176.300 0.038 0.000 1.732 1758 R CA -0.443 55.667 56.100 0.016 0.000 1.586 1758 R CB 0.693 30.998 30.300 0.009 0.000 1.263 1758 R HN 0.036 nan 8.270 nan 0.000 0.615 1759 K N 2.028 122.437 120.400 0.015 0.000 2.322 1759 K HA 0.159 4.495 4.320 0.026 0.000 0.283 1759 K C 1.871 178.364 176.600 -0.179 0.000 1.042 1759 K CA -0.172 56.107 56.287 -0.012 0.000 0.958 1759 K CB 1.103 33.602 32.500 -0.001 0.000 0.984 1759 K HN 0.383 nan 8.250 nan 0.000 0.473 1760 I N -0.712 119.558 120.570 -0.500 0.000 2.264 1760 I HA -0.236 3.950 4.170 0.026 0.000 0.248 1760 I C 1.070 177.034 176.117 -0.255 0.000 1.111 1760 I CA 1.474 62.403 61.300 -0.618 0.000 1.382 1760 I CB -0.298 37.016 38.000 -1.142 0.000 1.060 1760 I HN 0.468 nan 8.210 nan 0.000 0.418 1761 F N 0.589 120.452 119.950 -0.145 0.000 2.664 1761 F HA 0.256 4.799 4.527 0.027 0.000 0.301 1761 F C 1.954 177.748 175.800 -0.010 0.000 1.126 1761 F CA -0.827 57.142 58.000 -0.051 0.000 1.373 1761 F CB -0.148 38.830 39.000 -0.037 0.000 1.042 1761 F HN -0.017 nan 8.300 nan 0.000 0.535 1762 R N 1.694 122.258 120.500 0.107 0.000 2.724 1762 R HA -0.289 4.066 4.340 0.026 0.000 0.397 1762 R C 1.466 177.821 176.300 0.092 0.000 0.893 1762 R CA 2.114 58.254 56.100 0.067 0.000 0.277 1762 R CB -1.448 28.869 30.300 0.030 0.000 0.596 1762 R HN 0.355 nan 8.270 nan 0.000 0.234 1763 G N -0.845 108.008 108.800 0.090 0.000 4.433 1763 G HA2 0.465 4.441 3.960 0.026 0.000 0.304 1763 G HA3 0.465 4.441 3.960 0.026 0.000 0.304 1763 G C -0.813 174.171 174.900 0.139 0.000 1.254 1763 G CA -0.266 44.895 45.100 0.102 0.000 0.999 1763 G HN 0.253 nan 8.290 nan 0.000 0.576 1764 L N -1.264 120.051 121.223 0.154 0.000 2.333 1764 L HA 0.620 4.975 4.340 0.026 0.000 0.280 1764 L C -0.303 176.659 176.870 0.153 0.000 1.004 1764 L CA -1.041 53.900 54.840 0.169 0.000 0.820 1764 L CB 2.093 44.247 42.059 0.159 0.000 1.247 1764 L HN -0.086 nan 8.230 nan 0.000 0.416 1765 E N 3.652 123.961 120.200 0.180 0.000 2.289 1765 E HA 0.551 4.917 4.350 0.026 0.000 0.278 1765 E C -0.902 175.812 176.600 0.190 0.000 1.032 1765 E CA -0.218 56.282 56.400 0.167 0.000 0.854 1765 E CB 1.716 31.543 29.700 0.212 0.000 1.046 1765 E HN 0.473 nan 8.360 nan 0.000 0.409 1766 I N 2.438 123.065 120.570 0.095 0.000 2.498 1766 I HA 0.251 4.437 4.170 0.026 0.000 0.290 1766 I C -0.779 175.373 176.117 0.060 0.000 1.032 1766 I CA -0.897 60.464 61.300 0.101 0.000 1.073 1766 I CB 1.830 39.854 38.000 0.040 0.000 1.251 1766 I HN 0.509 nan 8.210 nan 0.000 0.426 1767 C N 6.315 125.691 119.300 0.127 0.000 2.298 1767 C HA 0.472 4.948 4.460 0.026 0.000 0.323 1767 C C 0.358 175.498 174.990 0.249 0.000 1.284 1767 C CA -0.454 58.638 59.018 0.123 0.000 1.577 1767 C CB -0.358 27.446 27.740 0.106 0.000 2.249 1767 C HN 0.894 nan 8.230 nan 0.000 0.497 1768 C N 6.225 125.668 119.300 0.239 0.000 2.210 1768 C HA 0.237 4.713 4.460 0.026 0.000 0.377 1768 C C -0.171 175.165 174.990 0.577 0.000 1.037 1768 C CA -0.402 58.833 59.018 0.362 0.000 1.405 1768 C CB -2.327 25.462 27.740 0.080 0.000 1.802 1768 C HN 0.840 nan 8.230 nan 0.000 0.495 1769 Y N 2.300 122.864 120.300 0.440 0.000 2.308 1769 Y HA 0.557 5.123 4.550 0.026 0.000 0.329 1769 Y C 1.010 176.983 175.900 0.122 0.000 1.111 1769 Y CA 1.822 60.090 58.100 0.281 0.000 1.179 1769 Y CB 0.712 39.340 38.460 0.281 0.000 1.201 1769 Y HN 0.943 nan 8.280 nan 0.000 0.483 1770 G N 5.229 113.705 108.800 -0.540 0.000 2.641 1770 G HA2 -0.250 3.726 3.960 0.026 0.000 0.254 1770 G HA3 -0.250 3.726 3.960 0.026 0.000 0.254 1770 G C -2.745 171.742 174.900 -0.688 0.000 1.315 1770 G CA -0.838 43.817 45.100 -0.742 0.000 0.907 1770 G HN 0.616 nan 8.290 nan 0.000 0.572 1771 P HA 0.578 nan 4.420 nan 0.000 0.269 1771 P C -0.344 176.527 177.300 -0.716 0.000 1.215 1771 P CA 0.200 62.949 63.100 -0.585 0.000 0.780 1771 P CB 0.245 31.609 31.700 -0.560 0.000 0.898 1772 F N -1.506 118.409 119.950 -0.058 0.000 2.664 1772 F HA 0.403 4.945 4.527 0.026 0.000 0.317 1772 F C 1.301 177.098 175.800 -0.004 0.000 1.108 1772 F CA -0.302 57.696 58.000 -0.002 0.000 0.957 1772 F CB 1.294 40.302 39.000 0.014 0.000 1.365 1772 F HN 0.245 nan 8.300 nan 0.000 0.475 1773 T N -2.510 112.182 114.554 0.230 0.000 2.813 1773 T HA 0.133 4.499 4.350 0.026 0.000 0.188 1773 T C 0.690 175.461 174.700 0.118 0.000 0.698 1773 T CA -0.115 62.062 62.100 0.128 0.000 2.089 1773 T CB -0.455 68.474 68.868 0.102 0.000 2.834 1773 T HN 0.468 nan 8.240 nan 0.000 0.370 1774 N N 0.900 119.661 118.700 0.103 0.000 2.601 1774 N HA 0.213 4.969 4.740 0.026 0.000 0.201 1774 N C -0.221 175.344 175.510 0.091 0.000 1.355 1774 N CA 0.113 53.216 53.050 0.088 0.000 0.880 1774 N CB -0.397 38.141 38.487 0.085 0.000 1.071 1774 N HN 0.397 nan 8.380 nan 0.000 0.454 1775 M N 0.682 120.336 119.600 0.091 0.000 2.122 1775 M HA 0.340 4.835 4.480 0.026 0.000 0.269 1775 M C -2.901 173.415 176.300 0.027 0.000 0.954 1775 M CA -2.018 53.316 55.300 0.057 0.000 0.998 1775 M CB 1.859 34.476 32.600 0.028 0.000 1.755 1775 M HN -0.225 nan 8.290 nan 0.000 0.459 1776 P HA 0.110 nan 4.420 nan 0.000 0.264 1776 P C 0.428 177.700 177.300 -0.046 0.000 1.193 1776 P CA 0.183 63.295 63.100 0.020 0.000 0.763 1776 P CB 0.751 32.466 31.700 0.025 0.000 0.810 1777 T N 1.883 116.406 114.554 -0.052 0.000 2.624 1777 T HA -0.272 4.094 4.350 0.026 0.000 0.266 1777 T C 1.420 176.069 174.700 -0.085 0.000 1.050 1777 T CA 2.251 64.267 62.100 -0.140 0.000 1.163 1777 T CB -0.817 68.071 68.868 0.033 0.000 0.861 1777 T HN 0.689 nan 8.240 nan 0.000 0.443 1778 D N 0.488 120.879 120.400 -0.016 0.000 2.182 1778 D HA -0.173 4.483 4.640 0.026 0.000 0.201 1778 D C 1.992 178.333 176.300 0.068 0.000 0.986 1778 D CA 1.233 55.243 54.000 0.016 0.000 0.847 1778 D CB -0.378 40.422 40.800 0.001 0.000 0.942 1778 D HN 0.351 nan 8.370 nan 0.000 0.467 1779 Q N -0.388 119.453 119.800 0.068 0.000 2.083 1779 Q HA -0.038 4.318 4.340 0.026 0.000 0.198 1779 Q C 2.384 178.465 176.000 0.135 0.000 0.969 1779 Q CA 0.448 56.350 55.803 0.165 0.000 0.838 1779 Q CB -0.324 28.496 28.738 0.136 0.000 0.900 1779 Q HN 0.329 nan 8.270 nan 0.000 0.436 1780 L N 1.536 122.749 121.223 -0.016 0.000 2.056 1780 L HA -0.126 4.230 4.340 0.026 0.000 0.207 1780 L C 1.952 178.803 176.870 -0.031 0.000 1.078 1780 L CA 1.720 56.502 54.840 -0.098 0.000 0.749 1780 L CB -0.461 41.407 42.059 -0.318 0.000 0.901 1780 L HN 0.143 nan 8.230 nan 0.000 0.433 1781 E N -1.376 118.823 120.200 -0.002 0.000 2.070 1781 E HA -0.313 4.053 4.350 0.026 0.000 0.197 1781 E C 1.857 178.549 176.600 0.154 0.000 1.004 1781 E CA 1.810 58.246 56.400 0.059 0.000 0.805 1781 E CB -0.503 29.233 29.700 0.059 0.000 0.744 1781 E HN 0.657 nan 8.360 nan 0.000 0.451 1782 W N 1.428 122.722 121.300 -0.010 0.000 2.354 1782 W HA -0.162 4.516 4.660 0.030 0.000 0.315 1782 W C 2.216 178.750 176.519 0.024 0.000 1.206 1782 W CA 1.411 58.762 57.345 0.009 0.000 1.290 1782 W CB -0.543 28.921 29.460 0.007 0.000 1.152 1782 W HN -0.021 nan 8.180 nan 0.000 0.489 1783 M N -0.219 119.345 119.600 -0.059 0.000 2.144 1783 M HA -0.229 4.267 4.480 0.026 0.000 0.260 1783 M C 1.646 177.892 176.300 -0.090 0.000 1.067 1783 M CA 2.029 57.209 55.300 -0.200 0.000 1.095 1783 M CB -0.574 31.975 32.600 -0.086 0.000 1.365 1783 M HN -0.084 nan 8.290 nan 0.000 0.406 1784 V N -0.110 119.824 119.914 0.035 0.000 2.453 1784 V HA -0.241 3.895 4.120 0.026 0.000 0.247 1784 V C 2.154 178.351 176.094 0.173 0.000 1.048 1784 V CA 1.685 64.098 62.300 0.187 0.000 1.049 1784 V CB -0.525 31.356 31.823 0.097 0.000 0.672 1784 V HN 0.563 nan 8.190 nan 0.000 0.457 1785 Q N -1.036 118.819 119.800 0.093 0.000 2.369 1785 Q HA -0.093 4.263 4.340 0.026 0.000 0.206 1785 Q C 1.781 177.802 176.000 0.035 0.000 0.963 1785 Q CA 0.767 56.631 55.803 0.103 0.000 0.894 1785 Q CB 0.122 28.962 28.738 0.171 0.000 0.965 1785 Q HN 0.438 nan 8.270 nan 0.000 0.475 1786 L N -0.991 120.170 121.223 -0.103 0.000 2.558 1786 L HA 0.035 4.391 4.340 0.026 0.000 0.225 1786 L C 0.658 177.455 176.870 -0.123 0.000 1.128 1786 L CA 0.660 55.386 54.840 -0.190 0.000 0.868 1786 L CB 0.374 42.146 42.059 -0.479 0.000 1.006 1786 L HN 0.219 nan 8.230 nan 0.000 0.454 1787 C N -0.343 118.913 119.300 -0.074 0.000 2.760 1787 C HA 0.598 5.074 4.460 0.026 0.000 0.293 1787 C C 1.595 176.573 174.990 -0.019 0.000 1.383 1787 C CA -0.150 58.785 59.018 -0.138 0.000 1.771 1787 C CB -1.094 26.339 27.740 -0.512 0.000 2.353 1787 C HN 0.711 nan 8.230 nan 0.000 0.578 1788 G N 1.212 110.041 108.800 0.048 0.000 2.143 1788 G HA2 -0.045 3.931 3.960 0.026 0.000 0.248 1788 G HA3 -0.045 3.931 3.960 0.026 0.000 0.248 1788 G C 0.087 175.069 174.900 0.136 0.000 0.991 1788 G CA 0.279 45.426 45.100 0.078 0.000 0.689 1788 G HN 0.947 nan 8.290 nan 0.000 0.522 1789 A N -0.123 122.811 122.820 0.189 0.000 2.310 1789 A HA 0.787 5.123 4.320 0.026 0.000 0.299 1789 A C 0.772 178.429 177.584 0.122 0.000 1.147 1789 A CA 0.729 52.879 52.037 0.188 0.000 0.818 1789 A CB 1.188 20.321 19.000 0.222 0.000 1.096 1789 A HN 1.476 nan 8.150 nan 0.000 0.495 1790 S N 2.669 118.430 115.700 0.101 0.000 2.955 1790 S HA 0.333 4.819 4.470 0.026 0.000 0.294 1790 S C -0.066 174.560 174.600 0.043 0.000 1.198 1790 S CA -0.527 57.716 58.200 0.072 0.000 1.008 1790 S CB -0.961 62.280 63.200 0.069 0.000 1.279 1790 S HN 0.613 nan 8.310 nan 0.000 0.508 1791 V N 6.110 126.050 119.914 0.044 0.000 2.617 1791 V HA 0.101 4.237 4.120 0.026 0.000 0.304 1791 V C 0.494 176.569 176.094 -0.031 0.000 1.040 1791 V CA 0.216 62.527 62.300 0.019 0.000 1.149 1791 V CB 0.406 32.257 31.823 0.046 0.000 0.914 1791 V HN 0.703 nan 8.190 nan 0.000 0.487 1792 V N 3.029 122.887 119.914 -0.093 0.000 2.769 1792 V HA 0.666 4.802 4.120 0.026 0.000 0.312 1792 V C 0.312 176.341 176.094 -0.108 0.000 1.061 1792 V CA -0.890 61.308 62.300 -0.169 0.000 0.931 1792 V CB 1.821 33.388 31.823 -0.426 0.000 1.010 1792 V HN 0.617 nan 8.190 nan 0.000 0.433 1793 K N 1.354 121.708 120.400 -0.076 0.000 2.141 1793 K HA 0.327 4.663 4.320 0.026 0.000 0.202 1793 K C 0.754 177.371 176.600 0.029 0.000 1.045 1793 K CA 1.010 57.292 56.287 -0.009 0.000 0.971 1793 K CB 0.167 32.665 32.500 -0.004 0.000 0.795 1793 K HN 0.899 nan 8.250 nan 0.000 0.459 1794 E N -0.755 119.449 120.200 0.006 0.000 2.243 1794 E HA 0.294 4.659 4.350 0.026 0.000 0.260 1794 E C 0.500 177.129 176.600 0.048 0.000 0.985 1794 E CA -0.241 56.204 56.400 0.075 0.000 0.858 1794 E CB 1.245 30.985 29.700 0.068 0.000 1.210 1794 E HN -0.024 nan 8.360 nan 0.000 0.411 1795 L N 0.512 121.826 121.223 0.151 0.000 2.201 1795 L HA -0.108 4.248 4.340 0.026 0.000 0.212 1795 L C 1.824 178.832 176.870 0.229 0.000 1.105 1795 L CA 1.253 56.207 54.840 0.190 0.000 0.775 1795 L CB -0.370 41.761 42.059 0.121 0.000 0.913 1795 L HN 0.494 nan 8.230 nan 0.000 0.440 1796 S N -2.335 113.446 115.700 0.134 0.000 2.496 1796 S HA -0.029 4.457 4.470 0.026 0.000 0.224 1796 S C 1.659 176.317 174.600 0.098 0.000 0.996 1796 S CA 0.416 58.688 58.200 0.119 0.000 0.927 1796 S CB -0.011 63.236 63.200 0.080 0.000 0.774 1796 S HN 0.227 nan 8.310 nan 0.000 0.524 1797 S N 1.166 116.884 115.700 0.029 0.000 2.671 1797 S HA 0.375 4.861 4.470 0.026 0.000 0.220 1797 S C -0.009 174.558 174.600 -0.055 0.000 0.951 1797 S CA -0.472 57.713 58.200 -0.024 0.000 0.932 1797 S CB -0.465 62.695 63.200 -0.067 0.000 0.777 1797 S HN 0.482 nan 8.310 nan 0.000 0.508 1798 F N 2.290 122.252 119.950 0.020 0.000 2.490 1798 F HA 0.129 4.672 4.527 0.026 0.000 0.336 1798 F C 1.302 177.107 175.800 0.008 0.000 1.178 1798 F CA 0.128 58.136 58.000 0.012 0.000 1.301 1798 F CB 0.439 39.438 39.000 -0.002 0.000 1.175 1798 F HN -0.120 nan 8.300 nan 0.000 0.593 1799 T N 3.882 118.579 114.554 0.240 0.000 2.837 1799 T HA 0.227 4.593 4.350 0.026 0.000 0.285 1799 T C 0.969 175.723 174.700 0.090 0.000 0.984 1799 T CA -0.684 61.491 62.100 0.125 0.000 1.049 1799 T CB 1.301 70.227 68.868 0.096 0.000 0.947 1799 T HN 0.397 nan 8.240 nan 0.000 0.472 1800 L N 1.946 123.204 121.223 0.057 0.000 2.509 1800 L HA 0.195 4.551 4.340 0.026 0.000 0.222 1800 L C 1.756 178.637 176.870 0.018 0.000 1.123 1800 L CA 0.561 55.418 54.840 0.028 0.000 0.856 1800 L CB -0.728 41.345 42.059 0.022 0.000 0.985 1800 L HN 0.862 nan 8.230 nan 0.000 0.456 1801 G N 0.830 109.647 108.800 0.028 0.000 2.526 1801 G HA2 -0.048 3.928 3.960 0.026 0.000 0.293 1801 G HA3 -0.048 3.928 3.960 0.026 0.000 0.293 1801 G C 0.643 175.554 174.900 0.019 0.000 0.882 1801 G CA 0.089 45.204 45.100 0.025 0.000 1.656 1801 G HN 0.147 nan 8.290 nan 0.000 0.474 1802 T N 1.659 116.216 114.554 0.005 0.000 3.738 1802 T HA 0.350 4.716 4.350 0.026 0.000 0.231 1802 T C 1.422 176.126 174.700 0.007 0.000 0.967 1802 T CA 0.873 62.967 62.100 -0.010 0.000 1.227 1802 T CB -0.732 68.125 68.868 -0.019 0.000 1.136 1802 T HN 0.697 nan 8.240 nan 0.000 0.807 1803 G N 2.331 111.146 108.800 0.025 0.000 4.490 1803 G HA2 0.365 4.341 3.960 0.026 0.000 0.233 1803 G HA3 0.365 4.341 3.960 0.026 0.000 0.233 1803 G C -0.446 174.522 174.900 0.114 0.000 1.027 1803 G CA 0.109 45.248 45.100 0.064 0.000 0.829 1803 G HN 0.666 nan 8.290 nan 0.000 0.343 1804 V N 0.829 120.799 119.914 0.092 0.000 2.709 1804 V HA 0.709 4.845 4.120 0.026 0.000 0.308 1804 V C -1.450 174.708 176.094 0.105 0.000 1.062 1804 V CA -0.923 61.468 62.300 0.152 0.000 0.901 1804 V CB 1.896 33.791 31.823 0.121 0.000 1.003 1804 V HN 0.270 nan 8.190 nan 0.000 0.425 1805 H N 6.705 125.804 119.070 0.048 0.000 2.594 1805 H HA 0.540 5.112 4.556 0.027 0.000 0.304 1805 H C -2.550 172.800 175.328 0.037 0.000 1.068 1805 H CA -1.896 54.164 56.048 0.020 0.000 1.308 1805 H CB 1.405 31.175 29.762 0.013 0.000 1.409 1805 H HN 0.493 nan 8.280 nan 0.000 0.460 1806 P HA 0.279 nan 4.420 nan 0.000 0.286 1806 P C -0.536 176.725 177.300 -0.064 0.000 1.269 1806 P CA -0.251 62.840 63.100 -0.016 0.000 0.787 1806 P CB 1.147 32.545 31.700 -0.504 0.000 0.920 1807 I N 2.504 123.158 120.570 0.141 0.000 2.569 1807 I HA 0.311 4.497 4.170 0.026 0.000 0.290 1807 I C -0.735 175.506 176.117 0.205 0.000 1.088 1807 I CA -1.151 60.169 61.300 0.033 0.000 1.047 1807 I CB 2.625 40.578 38.000 -0.078 0.000 1.237 1807 I HN -0.049 nan 8.210 nan 0.000 0.421 1808 V N 6.696 126.673 119.914 0.105 0.000 2.347 1808 V HA 0.380 4.516 4.120 0.026 0.000 0.280 1808 V C -0.096 176.078 176.094 0.134 0.000 1.021 1808 V CA -0.686 61.720 62.300 0.176 0.000 0.847 1808 V CB 1.642 33.522 31.823 0.096 0.000 0.990 1808 V HN 0.375 nan 8.190 nan 0.000 0.444 1809 V N 5.767 125.816 119.914 0.225 0.000 2.427 1809 V HA 0.582 4.718 4.120 0.026 0.000 0.286 1809 V C -0.187 176.142 176.094 0.392 0.000 1.034 1809 V CA -0.450 62.010 62.300 0.267 0.000 0.893 1809 V CB 1.890 33.883 31.823 0.284 0.000 0.982 1809 V HN 0.599 nan 8.190 nan 0.000 0.452 1810 V N 5.003 125.105 119.914 0.313 0.000 2.760 1810 V HA 0.449 4.585 4.120 0.026 0.000 0.309 1810 V C -0.518 175.672 176.094 0.161 0.000 1.077 1810 V CA -0.455 62.000 62.300 0.259 0.000 0.910 1810 V CB 2.100 34.051 31.823 0.213 0.000 1.008 1810 V HN 0.957 nan 8.190 nan 0.000 0.424 1811 Q N 7.314 127.125 119.800 0.017 0.000 2.322 1811 Q HA 0.397 4.753 4.340 0.026 0.000 0.256 1811 Q C -1.915 174.012 176.000 -0.122 0.000 0.960 1811 Q CA -1.774 54.039 55.803 0.016 0.000 0.934 1811 Q CB 2.075 30.871 28.738 0.096 0.000 1.200 1811 Q HN 0.590 nan 8.270 nan 0.000 0.435 1812 P HA -0.074 nan 4.420 nan 0.000 0.222 1812 P C 0.342 177.278 177.300 -0.607 0.000 1.157 1812 P CA 0.817 63.403 63.100 -0.855 0.000 0.816 1812 P CB 0.203 31.384 31.700 -0.866 0.000 0.813 1813 D N 0.320 120.575 120.400 -0.242 0.000 2.348 1813 D HA -0.026 4.630 4.640 0.026 0.000 0.216 1813 D C 1.429 177.715 176.300 -0.023 0.000 0.970 1813 D CA 0.590 54.528 54.000 -0.104 0.000 0.889 1813 D CB -0.527 40.253 40.800 -0.033 0.000 0.912 1813 D HN 0.140 nan 8.370 nan 0.000 0.524 1814 A N -0.411 122.416 122.820 0.013 0.000 2.275 1814 A HA 0.151 4.487 4.320 0.026 0.000 0.212 1814 A C 1.362 178.950 177.584 0.006 0.000 1.201 1814 A CA -0.377 51.663 52.037 0.005 0.000 0.843 1814 A CB -0.632 18.328 19.000 -0.066 0.000 0.873 1814 A HN 0.138 nan 8.150 nan 0.000 0.492 1815 W N 1.394 122.580 121.300 -0.190 0.000 2.576 1815 W HA 0.096 4.772 4.660 0.025 0.000 0.270 1815 W C 1.620 178.115 176.519 -0.040 0.000 1.255 1815 W CA 1.698 58.974 57.345 -0.116 0.000 1.314 1815 W CB -0.551 28.849 29.460 -0.101 0.000 1.101 1815 W HN 0.512 nan 8.180 nan 0.000 0.595 1821 F N -1.321 118.375 119.950 -0.425 0.000 2.765 1821 F HA 0.334 4.877 4.527 0.027 0.000 0.302 1821 F C 1.283 176.725 175.800 -0.597 0.000 1.111 1821 F CA -0.307 57.117 58.000 -0.960 0.000 1.359 1821 F CB 0.047 38.038 39.000 -1.682 0.000 1.097 1821 F HN 0.242 nan 8.300 nan 0.000 0.577 1822 H N 0.352 118.955 119.070 -0.778 0.000 2.547 1822 H HA 0.364 4.936 4.556 0.027 0.000 0.266 1822 H C 1.946 177.106 175.328 -0.281 0.000 0.988 1822 H CA 0.602 56.331 56.048 -0.532 0.000 1.147 1822 H CB 0.239 29.689 29.762 -0.520 0.000 1.365 1822 H HN 0.448 nan 8.280 nan 0.000 0.589 1823 A N 0.639 123.386 122.820 -0.122 0.000 2.195 1823 A HA 0.053 4.388 4.320 0.026 0.000 0.210 1823 A C 1.621 179.176 177.584 -0.049 0.000 1.165 1823 A CA 0.051 52.057 52.037 -0.053 0.000 0.806 1823 A CB -0.120 18.879 19.000 -0.001 0.000 0.847 1823 A HN 0.216 nan 8.150 nan 0.000 0.482 1824 I N 0.590 121.110 120.570 -0.084 0.000 2.399 1824 I HA -0.228 3.958 4.170 0.026 0.000 0.254 1824 I C 2.432 178.483 176.117 -0.109 0.000 1.146 1824 I CA 1.414 62.647 61.300 -0.112 0.000 1.412 1824 I CB -2.042 35.858 38.000 -0.166 0.000 1.076 1824 I HN 0.318 nan 8.210 nan 0.000 0.432 1825 G N 1.650 110.393 108.800 -0.096 0.000 2.440 1825 G HA2 -0.259 3.717 3.960 0.026 0.000 0.218 1825 G HA3 -0.259 3.717 3.960 0.026 0.000 0.218 1825 G C 1.474 176.329 174.900 -0.076 0.000 1.154 1825 G CA 0.777 45.822 45.100 -0.092 0.000 0.767 1825 G HN 0.672 nan 8.290 nan 0.000 0.552 1826 Q N -0.735 119.032 119.800 -0.056 0.000 2.432 1826 Q HA 0.221 4.577 4.340 0.026 0.000 0.205 1826 Q C 2.185 178.167 176.000 -0.030 0.000 0.945 1826 Q CA 0.417 56.196 55.803 -0.040 0.000 0.924 1826 Q CB -0.162 28.559 28.738 -0.028 0.000 1.016 1826 Q HN 0.471 nan 8.270 nan 0.000 0.503 1827 M N 0.189 119.770 119.600 -0.031 0.000 2.476 1827 M HA 0.136 4.632 4.480 0.026 0.000 0.262 1827 M C 0.455 176.743 176.300 -0.020 0.000 1.111 1827 M CA 0.176 55.468 55.300 -0.013 0.000 1.127 1827 M CB 0.851 33.449 32.600 -0.004 0.000 1.376 1827 M HN 0.362 nan 8.290 nan 0.000 0.465 1828 C N 0.766 120.032 119.300 -0.056 0.000 3.181 1828 C HA 0.269 4.745 4.460 0.026 0.000 0.362 1828 C C -1.309 173.595 174.990 -0.143 0.000 1.125 1828 C CA -0.909 58.061 59.018 -0.080 0.000 1.265 1828 C CB 1.600 29.309 27.740 -0.051 0.000 1.632 1828 C HN 0.314 nan 8.230 nan 0.000 0.525 1829 E N 3.238 123.335 120.200 -0.172 0.000 1.936 1829 E HA 0.539 4.905 4.350 0.026 0.000 0.267 1829 E C 0.040 176.469 176.600 -0.284 0.000 1.076 1829 E CA 0.176 56.464 56.400 -0.186 0.000 0.870 1829 E CB 1.050 30.664 29.700 -0.144 0.000 1.093 1829 E HN 1.048 nan 8.360 nan 0.000 0.411 1830 A N 4.251 126.902 122.820 -0.281 0.000 2.585 1830 A HA 0.404 4.740 4.320 0.026 0.000 0.299 1830 A C -2.775 174.670 177.584 -0.233 0.000 1.047 1830 A CA -1.265 50.572 52.037 -0.332 0.000 0.723 1830 A CB 0.971 19.603 19.000 -0.612 0.000 1.275 1830 A HN 0.249 nan 8.150 nan 0.000 0.408 1831 P HA 0.324 nan 4.420 nan 0.000 0.266 1831 P C -0.453 176.754 177.300 -0.154 0.000 1.195 1831 P CA 0.194 63.193 63.100 -0.169 0.000 0.768 1831 P CB 0.629 32.216 31.700 -0.187 0.000 0.838 1832 V N 3.623 123.463 119.914 -0.124 0.000 2.459 1832 V HA 0.427 4.563 4.120 0.026 0.000 0.295 1832 V C 0.610 176.657 176.094 -0.077 0.000 1.029 1832 V CA -0.635 61.615 62.300 -0.083 0.000 0.874 1832 V CB 1.674 33.456 31.823 -0.067 0.000 0.985 1832 V HN 0.521 nan 8.190 nan 0.000 0.438 1833 V N 1.007 120.888 119.914 -0.055 0.000 3.040 1833 V HA 0.704 4.840 4.120 0.026 0.000 0.312 1833 V C 0.036 176.196 176.094 0.111 0.000 1.115 1833 V CA -0.694 61.601 62.300 -0.008 0.000 0.998 1833 V CB 1.794 33.513 31.823 -0.174 0.000 1.042 1833 V HN 0.782 nan 8.190 nan 0.000 0.433 1834 T N 1.805 116.468 114.554 0.182 0.000 2.916 1834 T HA 0.126 4.492 4.350 0.026 0.000 0.303 1834 T C 1.308 176.148 174.700 0.233 0.000 1.025 1834 T CA 0.454 62.673 62.100 0.198 0.000 1.142 1834 T CB 0.328 69.329 68.868 0.221 0.000 0.947 1834 T HN 0.999 nan 8.240 nan 0.000 0.544 1835 R N 2.658 123.298 120.500 0.233 0.000 2.154 1835 R HA -0.194 4.161 4.340 0.026 0.000 0.248 1835 R C 1.736 178.092 176.300 0.094 0.000 1.155 1835 R CA 2.367 58.595 56.100 0.214 0.000 0.979 1835 R CB -0.554 29.930 30.300 0.307 0.000 0.869 1835 R HN 0.804 nan 8.270 nan 0.000 0.452 1836 E N -0.073 120.199 120.200 0.120 0.000 2.339 1836 E HA -0.216 4.150 4.350 0.026 0.000 0.201 1836 E C 1.393 177.952 176.600 -0.068 0.000 1.015 1836 E CA 1.533 57.990 56.400 0.095 0.000 0.841 1836 E CB -0.564 29.270 29.700 0.223 0.000 0.754 1836 E HN 0.544 nan 8.360 nan 0.000 0.508 1837 W N -0.443 120.593 121.300 -0.439 0.000 2.378 1837 W HA -0.153 4.524 4.660 0.029 0.000 0.313 1837 W C 1.900 178.138 176.519 -0.470 0.000 1.197 1837 W CA 1.710 58.449 57.345 -1.009 0.000 1.304 1837 W CB -0.692 28.314 29.460 -0.757 0.000 1.148 1837 W HN -0.069 nan 8.180 nan 0.000 0.494 1838 V N 1.810 121.434 119.914 -0.484 0.000 2.324 1838 V HA -0.361 3.775 4.120 0.026 0.000 0.250 1838 V C 2.428 178.264 176.094 -0.430 0.000 1.060 1838 V CA 2.200 64.154 62.300 -0.578 0.000 1.042 1838 V CB -1.179 30.473 31.823 -0.286 0.000 0.650 1838 V HN 0.287 nan 8.190 nan 0.000 0.450 1839 L N -0.468 120.522 121.223 -0.388 0.000 2.027 1839 L HA -0.152 4.203 4.340 0.026 0.000 0.206 1839 L C 2.414 179.191 176.870 -0.156 0.000 1.074 1839 L CA 1.623 56.191 54.840 -0.453 0.000 0.745 1839 L CB -0.881 40.859 42.059 -0.530 0.000 0.898 1839 L HN 0.319 nan 8.230 nan 0.000 0.433 1840 D N -0.437 119.896 120.400 -0.111 0.000 2.144 1840 D HA -0.180 4.476 4.640 0.026 0.000 0.199 1840 D C 2.352 178.623 176.300 -0.047 0.000 0.984 1840 D CA 1.564 55.575 54.000 0.018 0.000 0.834 1840 D CB 0.002 40.869 40.800 0.111 0.000 0.955 1840 D HN 0.131 nan 8.370 nan 0.000 0.465 1841 S N -0.462 115.089 115.700 -0.249 0.000 2.481 1841 S HA -0.046 4.440 4.470 0.026 0.000 0.231 1841 S C 1.865 176.309 174.600 -0.260 0.000 0.996 1841 S CA 0.420 58.445 58.200 -0.292 0.000 0.942 1841 S CB 0.087 62.959 63.200 -0.547 0.000 0.768 1841 S HN 0.003 nan 8.310 nan 0.000 0.520 1842 V N 1.618 121.435 119.914 -0.162 0.000 2.326 1842 V HA 0.146 4.282 4.120 0.026 0.000 0.238 1842 V C 2.917 179.070 176.094 0.099 0.000 1.038 1842 V CA 1.286 63.550 62.300 -0.061 0.000 1.032 1842 V CB -1.436 30.376 31.823 -0.019 0.000 0.675 1842 V HN 0.515 nan 8.190 nan 0.000 0.467 1843 A N 0.305 123.278 122.820 0.256 0.000 1.986 1843 A HA -0.089 4.247 4.320 0.026 0.000 0.220 1843 A C 1.179 178.873 177.584 0.184 0.000 1.171 1843 A CA 1.323 53.549 52.037 0.314 0.000 0.640 1843 A CB -0.769 18.543 19.000 0.521 0.000 0.811 1843 A HN 0.526 nan 8.150 nan 0.000 0.451 1844 L N -1.815 119.486 121.223 0.130 0.000 2.282 1844 L HA 0.314 4.670 4.340 0.026 0.000 0.288 1844 L C -0.187 176.709 176.870 0.044 0.000 1.033 1844 L CA -0.813 54.079 54.840 0.087 0.000 0.807 1844 L CB 0.862 42.967 42.059 0.077 0.000 1.209 1844 L HN 0.222 nan 8.230 nan 0.000 0.423 1845 Y N 4.546 124.782 120.300 -0.108 0.000 2.724 1845 Y HA 0.138 4.702 4.550 0.022 0.000 0.354 1845 Y C -0.092 175.722 175.900 -0.143 0.000 1.270 1845 Y CA -0.376 57.625 58.100 -0.165 0.000 1.902 1845 Y CB -0.266 38.082 38.460 -0.186 0.000 1.981 1845 Y HN 0.528 nan 8.280 nan 0.000 0.428 1846 Q N 1.535 121.187 119.800 -0.247 0.000 2.280 1846 Q HA 0.259 4.614 4.340 0.026 0.000 0.259 1846 Q C -1.085 174.796 176.000 -0.198 0.000 0.964 1846 Q CA -0.885 54.784 55.803 -0.222 0.000 0.844 1846 Q CB 0.378 29.060 28.738 -0.094 0.000 1.334 1846 Q HN 0.400 nan 8.270 nan 0.000 0.423 1847 C N 3.190 122.373 119.300 -0.196 0.000 2.693 1847 C HA 0.081 4.557 4.460 0.026 0.000 0.393 1847 C C 0.494 175.564 174.990 0.134 0.000 1.348 1847 C CA 0.437 59.446 59.018 -0.015 0.000 1.508 1847 C CB -0.972 26.810 27.740 0.071 0.000 2.295 1847 C HN 0.849 nan 8.230 nan 0.000 0.605 1848 Q N 3.245 123.158 119.800 0.189 0.000 2.421 1848 Q HA 0.276 4.632 4.340 0.026 0.000 0.255 1848 Q C 0.206 176.518 176.000 0.519 0.000 1.013 1848 Q CA 0.664 56.672 55.803 0.343 0.000 0.895 1848 Q CB 0.708 29.690 28.738 0.407 0.000 1.271 1848 Q HN 0.797 nan 8.270 nan 0.000 0.460 1849 E N 1.716 122.133 120.200 0.362 0.000 2.383 1849 E HA 0.055 4.421 4.350 0.026 0.000 0.264 1849 E C 0.293 177.054 176.600 0.268 0.000 1.050 1849 E CA -0.003 56.549 56.400 0.254 0.000 0.896 1849 E CB 0.426 30.206 29.700 0.133 0.000 0.982 1849 E HN 0.551 nan 8.360 nan 0.000 0.424 1850 L N 1.592 122.838 121.223 0.038 0.000 2.362 1850 L HA -0.157 4.199 4.340 0.026 0.000 0.219 1850 L C 1.294 178.162 176.870 -0.003 0.000 1.134 1850 L CA 0.488 55.247 54.840 -0.136 0.000 0.807 1850 L CB -0.480 41.387 42.059 -0.320 0.000 0.927 1850 L HN 0.585 nan 8.230 nan 0.000 0.447 1851 D N 0.831 121.236 120.400 0.007 0.000 2.708 1851 D HA -0.255 4.400 4.640 0.026 0.000 0.217 1851 D C 1.941 178.201 176.300 -0.068 0.000 1.094 1851 D CA 2.628 56.611 54.000 -0.028 0.000 0.941 1851 D CB -0.313 40.474 40.800 -0.021 0.000 1.220 1851 D HN 0.300 nan 8.370 nan 0.000 0.495 1852 T N -0.400 114.058 114.554 -0.160 0.000 2.881 1852 T HA -0.168 4.197 4.350 0.026 0.000 0.270 1852 T C 1.838 176.362 174.700 -0.293 0.000 1.068 1852 T CA 0.969 62.900 62.100 -0.281 0.000 1.131 1852 T CB -0.465 68.128 68.868 -0.458 0.000 0.871 1852 T HN 0.303 nan 8.240 nan 0.000 0.479 1853 Y N 0.372 120.692 120.300 0.034 0.000 2.511 1853 Y HA 0.375 4.939 4.550 0.023 0.000 0.279 1853 Y C 0.961 176.845 175.900 -0.027 0.000 1.157 1853 Y CA -0.582 57.541 58.100 0.039 0.000 1.300 1853 Y CB -0.123 38.391 38.460 0.090 0.000 1.052 1853 Y HN 0.152 nan 8.280 nan 0.000 0.529 1854 L N 1.638 122.888 121.223 0.044 0.000 2.418 1854 L HA 0.132 4.487 4.340 0.026 0.000 0.274 1854 L C -0.353 176.521 176.870 0.007 0.000 1.135 1854 L CA -0.103 54.731 54.840 -0.011 0.000 0.870 1854 L CB 0.475 42.506 42.059 -0.047 0.000 1.154 1854 L HN 0.165 nan 8.230 nan 0.000 0.462 1855 I N 7.577 128.152 120.570 0.009 0.000 2.365 1855 I HA 0.311 4.497 4.170 0.026 0.000 0.291 1855 I C -1.925 174.183 176.117 -0.015 0.000 1.004 1855 I CA -2.037 59.274 61.300 0.018 0.000 1.311 1855 I CB 1.436 39.465 38.000 0.049 0.000 1.401 1855 I HN 0.463 nan 8.210 nan 0.000 0.491 1856 P HA 0.084 nan 4.420 nan 0.000 0.268 1856 P C -1.432 175.903 177.300 0.058 0.000 1.205 1856 P CA -0.148 62.975 63.100 0.037 0.000 0.771 1856 P CB 0.469 32.204 31.700 0.058 0.000 0.858 1857 Q N 1.624 121.417 119.800 -0.011 0.000 2.399 1857 Q HA 0.554 4.910 4.340 0.026 0.000 0.276 1857 Q C -0.443 175.522 176.000 -0.058 0.000 1.098 1857 Q CA -0.750 55.032 55.803 -0.034 0.000 0.827 1857 Q CB 2.203 30.901 28.738 -0.066 0.000 1.386 1857 Q HN 0.406 nan 8.270 nan 0.000 0.443 1858 I N 2.543 123.072 120.570 -0.067 0.000 2.355 1858 I HA 0.276 4.461 4.170 0.026 0.000 0.288 1858 I C -1.905 174.175 176.117 -0.063 0.000 0.999 1858 I CA -1.804 59.448 61.300 -0.081 0.000 1.163 1858 I CB 1.464 39.400 38.000 -0.106 0.000 1.316 1858 I HN 0.296 nan 8.210 nan 0.000 0.454 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 1859 P CB 0.000 31.672 31.700 -0.046 0.000 0.726