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_G 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 VVVQPDAXXX 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 0.000 176.634 176.600 0.057 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 0.041 0.000 1.064 1649 R N 1.762 122.305 120.500 0.071 0.000 6.214 1649 R HA 0.067 4.408 4.340 0.001 0.000 0.254 1649 R C -1.708 174.644 176.300 0.087 0.000 0.907 1649 R CA -0.260 55.881 56.100 0.068 0.000 1.634 1649 R CB 0.703 31.038 30.300 0.058 0.000 1.185 1649 R HN 0.347 nan 8.270 nan 0.000 0.764 1650 M N 3.301 122.948 119.600 0.078 0.000 2.146 1650 M HA 0.276 4.756 4.480 0.001 0.000 0.352 1650 M C -0.780 175.562 176.300 0.071 0.000 1.343 1650 M CA 0.578 55.926 55.300 0.080 0.000 1.115 1650 M CB 1.153 33.754 32.600 0.001 0.000 1.657 1650 M HN 0.492 nan 8.290 nan 0.000 0.471 1651 S N 5.800 121.566 115.700 0.110 0.000 2.521 1651 S HA 0.688 5.158 4.470 0.001 0.000 0.295 1651 S C -0.824 173.853 174.600 0.128 0.000 1.098 1651 S CA -0.876 57.385 58.200 0.101 0.000 0.999 1651 S CB 1.120 64.383 63.200 0.106 0.000 1.034 1651 S HN 0.808 nan 8.310 nan 0.000 0.483 1652 M N 3.577 123.233 119.600 0.094 0.000 2.404 1652 M HA 0.578 5.058 4.480 0.001 0.000 0.338 1652 M C -1.134 175.239 176.300 0.123 0.000 1.150 1652 M CA -0.877 54.489 55.300 0.111 0.000 1.016 1652 M CB 1.967 34.587 32.600 0.033 0.000 1.672 1652 M HN 0.333 nan 8.290 nan 0.000 0.448 1653 V N 3.081 123.083 119.914 0.147 0.000 2.577 1653 V HA 0.422 4.542 4.120 0.001 0.000 0.303 1653 V C -0.624 175.566 176.094 0.160 0.000 1.042 1653 V CA -0.726 61.668 62.300 0.158 0.000 0.872 1653 V CB 2.569 34.487 31.823 0.158 0.000 0.998 1653 V HN 0.630 nan 8.190 nan 0.000 0.423 1654 V N 4.376 124.405 119.914 0.192 0.000 2.509 1654 V HA 0.654 4.775 4.120 0.001 0.000 0.284 1654 V C 0.211 176.417 176.094 0.188 0.000 1.047 1654 V CA 0.027 62.440 62.300 0.188 0.000 0.952 1654 V CB 1.815 33.775 31.823 0.229 0.000 0.988 1654 V HN 0.867 nan 8.190 nan 0.000 0.469 1655 S N 2.651 118.433 115.700 0.137 0.000 2.575 1655 S HA 0.654 5.124 4.470 0.001 0.000 0.278 1655 S C 0.284 174.913 174.600 0.048 0.000 1.139 1655 S CA 0.387 58.647 58.200 0.101 0.000 0.954 1655 S CB 1.306 64.570 63.200 0.106 0.000 1.054 1655 S HN 1.890 nan 8.310 nan 0.000 0.483 1656 G N 3.049 111.861 108.800 0.020 0.000 2.130 1656 G HA2 -0.139 3.821 3.960 0.001 0.000 0.216 1656 G HA3 -0.139 3.821 3.960 0.001 0.000 0.216 1656 G C -0.400 174.459 174.900 -0.069 0.000 0.999 1656 G CA 0.135 45.219 45.100 -0.026 0.000 0.686 1656 G HN 0.771 nan 8.290 nan 0.000 0.515 1657 L N 1.671 122.863 121.223 -0.052 0.000 2.329 1657 L HA 0.566 4.906 4.340 0.001 0.000 0.279 1657 L C 1.161 178.000 176.870 -0.051 0.000 1.014 1657 L CA -0.560 54.215 54.840 -0.109 0.000 0.814 1657 L CB 1.716 43.713 42.059 -0.103 0.000 1.257 1657 L HN 0.331 nan 8.230 nan 0.000 0.424 1658 T N -0.904 113.606 114.554 -0.074 0.000 2.930 1658 T HA 0.124 4.474 4.350 0.001 0.000 0.306 1658 T C -1.851 172.849 174.700 0.000 0.000 1.045 1658 T CA -1.404 60.673 62.100 -0.038 0.000 1.134 1658 T CB 0.844 69.689 68.868 -0.040 0.000 0.961 1658 T HN 0.368 nan 8.240 nan 0.000 0.545 1659 P HA -0.201 nan 4.420 nan 0.000 0.218 1659 P C 1.521 178.864 177.300 0.072 0.000 1.147 1659 P CA 1.126 64.239 63.100 0.022 0.000 0.827 1659 P CB 0.047 31.730 31.700 -0.027 0.000 0.778 1660 E N -0.062 120.163 120.200 0.041 0.000 2.153 1660 E HA -0.192 4.158 4.350 0.001 0.000 0.194 1660 E C 1.718 178.363 176.600 0.075 0.000 0.988 1660 E CA 1.207 57.637 56.400 0.050 0.000 0.811 1660 E CB -0.569 29.146 29.700 0.026 0.000 0.746 1660 E HN 0.539 nan 8.360 nan 0.000 0.466 1661 E N 0.057 120.289 120.200 0.054 0.000 2.102 1661 E HA -0.021 4.329 4.350 0.001 0.000 0.190 1661 E C 1.880 178.557 176.600 0.130 0.000 0.971 1661 E CA 0.072 56.499 56.400 0.046 0.000 0.821 1661 E CB -0.289 29.270 29.700 -0.234 0.000 0.777 1661 E HN 0.113 nan 8.360 nan 0.000 0.460 1662 F N 1.823 121.770 119.950 -0.004 0.000 2.154 1662 F HA -0.276 4.251 4.527 0.000 0.000 0.301 1662 F C 2.236 178.095 175.800 0.098 0.000 1.087 1662 F CA 1.154 59.178 58.000 0.040 0.000 1.274 1662 F CB 0.026 39.029 39.000 0.005 0.000 1.009 1662 F HN -0.038 nan 8.300 nan 0.000 0.485 1663 M N 0.046 119.815 119.600 0.282 0.000 2.226 1663 M HA -0.324 4.156 4.480 0.001 0.000 0.257 1663 M C 2.409 178.810 176.300 0.168 0.000 1.070 1663 M CA 1.981 57.413 55.300 0.219 0.000 1.087 1663 M CB -1.467 31.225 32.600 0.154 0.000 1.278 1663 M HN 0.281 nan 8.290 nan 0.000 0.426 1664 L N -0.550 120.747 121.223 0.123 0.000 1.997 1664 L HA -0.276 4.065 4.340 0.001 0.000 0.216 1664 L C 2.364 179.267 176.870 0.056 0.000 1.074 1664 L CA 1.424 56.316 54.840 0.086 0.000 0.763 1664 L CB -0.649 41.473 42.059 0.105 0.000 0.890 1664 L HN 0.151 nan 8.230 nan 0.000 0.434 1665 V N -1.529 118.385 119.914 -0.000 0.000 2.407 1665 V HA -0.337 3.783 4.120 0.001 0.000 0.248 1665 V C 2.102 178.109 176.094 -0.146 0.000 1.055 1665 V CA 1.900 64.119 62.300 -0.134 0.000 1.049 1665 V CB -1.042 30.614 31.823 -0.278 0.000 0.662 1665 V HN 0.450 nan 8.190 nan 0.000 0.455 1666 Y N 1.600 121.744 120.300 -0.260 0.000 2.114 1666 Y HA -0.203 4.347 4.550 0.000 0.000 0.284 1666 Y C 2.663 178.541 175.900 -0.036 0.000 1.143 1666 Y CA 2.195 60.209 58.100 -0.144 0.000 1.135 1666 Y CB -0.330 38.106 38.460 -0.040 0.000 0.980 1666 Y HN 0.053 nan 8.280 nan 0.000 0.499 1667 K N -0.197 120.130 120.400 -0.120 0.000 2.097 1667 K HA -0.201 4.120 4.320 0.001 0.000 0.206 1667 K C 2.137 178.652 176.600 -0.142 0.000 1.049 1667 K CA 1.446 57.617 56.287 -0.195 0.000 0.933 1667 K CB -0.845 31.627 32.500 -0.047 0.000 0.717 1667 K HN 0.392 nan 8.250 nan 0.000 0.442 1668 F N 1.668 121.481 119.950 -0.229 0.000 2.051 1668 F HA -0.141 4.386 4.527 0.000 0.000 0.296 1668 F C 2.246 177.930 175.800 -0.194 0.000 1.122 1668 F CA 1.652 59.524 58.000 -0.214 0.000 1.201 1668 F CB -1.006 37.816 39.000 -0.296 0.000 0.978 1668 F HN 0.089 nan 8.300 nan 0.000 0.472 1669 A N -0.026 122.863 122.820 0.115 0.000 1.972 1669 A HA -0.203 4.117 4.320 0.001 0.000 0.219 1669 A C 2.391 179.930 177.584 -0.076 0.000 1.169 1669 A CA 1.647 53.684 52.037 -0.002 0.000 0.635 1669 A CB -0.807 18.139 19.000 -0.089 0.000 0.810 1669 A HN 0.460 nan 8.150 nan 0.000 0.446 1670 R N -1.126 119.234 120.500 -0.233 0.000 2.275 1670 R HA 0.033 4.373 4.340 0.001 0.000 0.199 1670 R C 1.788 177.927 176.300 -0.269 0.000 0.989 1670 R CA 0.634 56.557 56.100 -0.296 0.000 1.016 1670 R CB 0.013 29.988 30.300 -0.543 0.000 0.918 1670 R HN 0.252 nan 8.270 nan 0.000 0.473 1671 K N -0.718 119.526 120.400 -0.261 0.000 2.334 1671 K HA -0.007 4.313 4.320 0.001 0.000 0.195 1671 K C 0.198 176.408 176.600 -0.650 0.000 1.045 1671 K CA 0.956 56.996 56.287 -0.412 0.000 1.004 1671 K CB 0.431 32.682 32.500 -0.416 0.000 0.837 1671 K HN 0.280 nan 8.250 nan 0.000 0.510 1672 H N -0.350 118.527 119.070 -0.322 0.000 2.581 1672 H HA 0.200 4.757 4.556 0.000 0.000 0.275 1672 H C -0.734 174.418 175.328 -0.293 0.000 1.126 1672 H CA -0.139 55.714 56.048 -0.325 0.000 1.097 1672 H CB 0.086 29.812 29.762 -0.060 0.000 1.626 1672 H HN 0.211 nan 8.280 nan 0.000 0.565 1673 H N -0.579 118.519 119.070 0.045 0.000 2.713 1673 H HA -0.168 4.389 4.556 0.001 0.000 0.311 1673 H C -0.316 175.036 175.328 0.040 0.000 1.175 1673 H CA 0.692 56.755 56.048 0.026 0.000 1.143 1673 H CB -2.558 27.214 29.762 0.016 0.000 1.434 1673 H HN 0.428 nan 8.280 nan 0.000 0.418 1674 I N 1.191 121.822 120.570 0.102 0.000 2.440 1674 I HA 0.159 4.330 4.170 0.001 0.000 0.294 1674 I C 0.985 177.128 176.117 0.042 0.000 0.995 1674 I CA -0.475 60.861 61.300 0.061 0.000 1.306 1674 I CB 1.468 39.472 38.000 0.006 0.000 1.407 1674 I HN -0.011 nan 8.210 nan 0.000 0.501 1675 T N 6.760 121.342 114.554 0.047 0.000 2.851 1675 T HA 0.441 4.791 4.350 0.001 0.000 0.298 1675 T C -0.452 174.280 174.700 0.053 0.000 0.977 1675 T CA -0.140 61.995 62.100 0.058 0.000 1.126 1675 T CB 0.816 69.724 68.868 0.066 0.000 0.916 1675 T HN 0.290 nan 8.240 nan 0.000 0.529 1676 L N 3.098 124.367 121.223 0.076 0.000 2.436 1676 L HA 0.761 5.101 4.340 0.001 0.000 0.268 1676 L C -0.348 176.608 176.870 0.142 0.000 0.974 1676 L CA -0.175 54.718 54.840 0.089 0.000 0.826 1676 L CB 2.386 44.474 42.059 0.048 0.000 1.291 1676 L HN 0.710 nan 8.230 nan 0.000 0.406 1677 T N 1.910 116.557 114.554 0.156 0.000 2.887 1677 T HA 0.497 4.848 4.350 0.001 0.000 0.292 1677 T C 0.481 175.293 174.700 0.186 0.000 1.087 1677 T CA -0.414 61.779 62.100 0.155 0.000 1.009 1677 T CB 1.234 70.171 68.868 0.115 0.000 1.203 1677 T HN 0.725 nan 8.240 nan 0.000 0.518 1678 N N 0.775 119.556 118.700 0.135 0.000 2.084 1678 N HA 0.199 4.939 4.740 0.001 0.000 0.188 1678 N C 0.350 175.922 175.510 0.103 0.000 1.078 1678 N CA 0.872 53.981 53.050 0.099 0.000 0.877 1678 N CB -0.738 37.773 38.487 0.041 0.000 1.051 1678 N HN 0.514 nan 8.380 nan 0.000 0.440 1679 L N 0.639 121.909 121.223 0.078 0.000 2.439 1679 L HA 0.299 4.639 4.340 0.001 0.000 0.261 1679 L C 0.437 177.374 176.870 0.112 0.000 1.153 1679 L CA -0.449 54.445 54.840 0.090 0.000 0.808 1679 L CB 0.801 42.898 42.059 0.063 0.000 1.126 1679 L HN 0.313 nan 8.230 nan 0.000 0.460 1680 I N 1.475 122.136 120.570 0.153 0.000 2.363 1680 I HA 0.096 4.267 4.170 0.001 0.000 0.292 1680 I C 0.706 176.964 176.117 0.234 0.000 1.075 1680 I CA -0.161 61.258 61.300 0.199 0.000 1.333 1680 I CB 0.671 38.804 38.000 0.221 0.000 1.415 1680 I HN 0.766 nan 8.210 nan 0.000 0.502 1681 T N 2.875 117.534 114.554 0.175 0.000 2.793 1681 T HA 0.249 4.600 4.350 0.001 0.000 0.299 1681 T C 1.066 175.951 174.700 0.309 0.000 1.038 1681 T CA -0.008 62.167 62.100 0.125 0.000 0.948 1681 T CB 0.849 69.755 68.868 0.063 0.000 1.231 1681 T HN 0.717 nan 8.240 nan 0.000 0.538 1682 E N 0.007 120.359 120.200 0.252 0.000 2.158 1682 E HA -0.092 4.258 4.350 0.001 0.000 0.191 1682 E C 1.770 178.483 176.600 0.188 0.000 0.982 1682 E CA 0.769 57.371 56.400 0.336 0.000 0.823 1682 E CB -0.264 29.620 29.700 0.307 0.000 0.766 1682 E HN 0.673 nan 8.360 nan 0.000 0.468 1683 E N 1.251 121.531 120.200 0.134 0.000 2.333 1683 E HA -0.022 4.328 4.350 0.001 0.000 0.198 1683 E C 0.110 176.781 176.600 0.119 0.000 1.007 1683 E CA 0.705 57.169 56.400 0.107 0.000 0.845 1683 E CB -0.216 29.535 29.700 0.084 0.000 0.766 1683 E HN 0.120 nan 8.360 nan 0.000 0.507 1684 T N 0.180 114.817 114.554 0.138 0.000 2.928 1684 T HA 0.060 4.410 4.350 0.001 0.000 0.305 1684 T C 1.283 176.065 174.700 0.136 0.000 1.035 1684 T CA 0.838 63.025 62.100 0.145 0.000 1.145 1684 T CB 1.062 70.022 68.868 0.155 0.000 0.963 1684 T HN 0.324 nan 8.240 nan 0.000 0.545 1685 T N -0.433 114.233 114.554 0.187 0.000 2.964 1685 T HA 0.170 4.521 4.350 0.001 0.000 0.249 1685 T C 0.230 175.035 174.700 0.174 0.000 1.000 1685 T CA 0.002 62.225 62.100 0.206 0.000 0.992 1685 T CB 0.069 69.139 68.868 0.337 0.000 1.087 1685 T HN 0.581 nan 8.240 nan 0.000 0.489 1686 H N 0.073 119.210 119.070 0.111 0.000 2.600 1686 H HA 0.739 5.295 4.556 0.000 0.000 0.357 1686 H C -1.327 174.057 175.328 0.095 0.000 1.106 1686 H CA -0.721 55.394 56.048 0.111 0.000 1.193 1686 H CB 2.162 31.969 29.762 0.076 0.000 1.594 1686 H HN 0.037 nan 8.280 nan 0.000 0.526 1687 V N 4.084 124.098 119.914 0.167 0.000 2.376 1687 V HA 0.213 4.334 4.120 0.001 0.000 0.287 1687 V C -0.376 175.817 176.094 0.165 0.000 1.015 1687 V CA -0.823 61.566 62.300 0.149 0.000 0.834 1687 V CB 1.600 33.486 31.823 0.104 0.000 1.001 1687 V HN 0.521 nan 8.190 nan 0.000 0.428 1688 V N 6.413 126.434 119.914 0.179 0.000 2.455 1688 V HA 0.403 4.523 4.120 0.001 0.000 0.273 1688 V C 0.186 176.386 176.094 0.177 0.000 1.045 1688 V CA -0.143 62.276 62.300 0.198 0.000 0.976 1688 V CB 1.229 33.168 31.823 0.193 0.000 0.993 1688 V HN 0.685 nan 8.190 nan 0.000 0.475 1689 M N 4.378 124.092 119.600 0.191 0.000 2.364 1689 M HA 0.425 4.905 4.480 0.001 0.000 0.334 1689 M C -0.299 176.099 176.300 0.163 0.000 1.107 1689 M CA -1.709 53.680 55.300 0.149 0.000 0.988 1689 M CB 1.214 33.901 32.600 0.146 0.000 1.673 1689 M HN 0.502 nan 8.290 nan 0.000 0.441 1690 K N 2.311 122.747 120.400 0.059 0.000 2.382 1690 K HA 0.250 4.570 4.320 0.001 0.000 0.286 1690 K C 0.027 176.691 176.600 0.108 0.000 1.062 1690 K CA 0.305 56.606 56.287 0.024 0.000 1.000 1690 K CB 0.190 32.642 32.500 -0.080 0.000 0.954 1690 K HN 0.864 nan 8.250 nan 0.000 0.470 1691 T N 0.016 114.712 114.554 0.236 0.000 2.619 1691 T HA 0.425 4.775 4.350 0.001 0.000 0.244 1691 T C -0.106 174.832 174.700 0.397 0.000 0.893 1691 T CA 0.035 62.339 62.100 0.339 0.000 1.093 1691 T CB 0.696 69.904 68.868 0.568 0.000 1.567 1691 T HN 0.514 nan 8.240 nan 0.000 0.549 1692 D N -1.294 119.374 120.400 0.448 0.000 2.475 1692 D HA 0.477 5.118 4.640 0.001 0.000 0.306 1692 D C 0.682 177.000 176.300 0.032 0.000 1.304 1692 D CA 0.384 54.590 54.000 0.343 0.000 0.862 1692 D CB -0.518 40.376 40.800 0.156 0.000 1.306 1692 D HN 1.160 nan 8.370 nan 0.000 0.494 1696 V N 1.847 121.883 119.914 0.203 0.000 2.383 1696 V HA 0.360 4.480 4.120 0.001 0.000 0.275 1696 V C 0.561 176.709 176.094 0.090 0.000 1.036 1696 V CA -0.827 61.544 62.300 0.118 0.000 0.889 1696 V CB 0.870 32.730 31.823 0.061 0.000 0.985 1696 V HN 0.688 nan 8.190 nan 0.000 0.459 1697 C N 3.600 122.904 119.300 0.007 0.000 2.423 1697 C HA 0.698 5.158 4.460 0.001 0.000 0.378 1697 C C 0.602 175.476 174.990 -0.194 0.000 1.244 1697 C CA -0.868 58.107 59.018 -0.072 0.000 1.978 1697 C CB 1.098 28.769 27.740 -0.116 0.000 2.252 1697 C HN 0.800 nan 8.230 nan 0.000 0.526 1698 E N 0.318 120.399 120.200 -0.198 0.000 3.136 1698 E HA 0.245 4.595 4.350 0.001 0.000 0.271 1698 E C -0.589 175.763 176.600 -0.414 0.000 1.454 1698 E CA 0.006 56.278 56.400 -0.215 0.000 1.194 1698 E CB 0.260 29.882 29.700 -0.129 0.000 1.175 1698 E HN 0.632 nan 8.360 nan 0.000 0.726 1699 R N 0.101 120.419 120.500 -0.302 0.000 2.435 1699 R HA 0.281 4.621 4.340 0.001 0.000 0.308 1699 R C -1.135 175.064 176.300 -0.168 0.000 0.975 1699 R CA -0.037 55.837 56.100 -0.376 0.000 0.867 1699 R CB 0.934 31.101 30.300 -0.221 0.000 1.171 1699 R HN 0.493 nan 8.270 nan 0.000 0.470 1700 T N 1.038 115.511 114.554 -0.135 0.000 2.864 1700 T HA 0.215 4.566 4.350 0.001 0.000 0.289 1700 T C 0.680 175.486 174.700 0.176 0.000 1.082 1700 T CA -0.944 61.184 62.100 0.047 0.000 1.009 1700 T CB 1.213 70.109 68.868 0.047 0.000 1.234 1700 T HN 0.412 nan 8.240 nan 0.000 0.526 1701 L N 0.896 122.251 121.223 0.219 0.000 2.046 1701 L HA 0.012 4.352 4.340 0.001 0.000 0.208 1701 L C 2.272 179.278 176.870 0.227 0.000 1.077 1701 L CA 1.723 56.723 54.840 0.267 0.000 0.747 1701 L CB -0.639 41.530 42.059 0.183 0.000 0.896 1701 L HN 0.643 nan 8.230 nan 0.000 0.432 1702 K N -1.726 118.778 120.400 0.173 0.000 2.217 1702 K HA -0.175 4.145 4.320 0.001 0.000 0.202 1702 K C 2.075 178.751 176.600 0.127 0.000 1.051 1702 K CA 1.343 57.719 56.287 0.148 0.000 0.952 1702 K CB -0.472 32.112 32.500 0.139 0.000 0.736 1702 K HN 0.347 nan 8.250 nan 0.000 0.453 1703 Y N 1.262 121.545 120.300 -0.028 0.000 2.114 1703 Y HA -0.204 4.347 4.550 0.000 0.000 0.284 1703 Y C 1.852 177.688 175.900 -0.107 0.000 1.143 1703 Y CA 1.356 59.383 58.100 -0.121 0.000 1.135 1703 Y CB -0.574 37.728 38.460 -0.263 0.000 0.980 1703 Y HN -0.103 nan 8.280 nan 0.000 0.499 1704 F N -0.220 119.699 119.950 -0.052 0.000 2.126 1704 F HA -0.266 4.262 4.527 0.000 0.000 0.299 1704 F C 2.245 177.919 175.800 -0.211 0.000 1.096 1704 F CA 1.263 59.161 58.000 -0.170 0.000 1.255 1704 F CB -0.384 38.596 39.000 -0.033 0.000 0.997 1704 F HN 0.055 nan 8.300 nan 0.000 0.479 1705 L N -0.771 120.479 121.223 0.045 0.000 2.217 1705 L HA -0.076 4.264 4.340 0.001 0.000 0.211 1705 L C 2.700 179.462 176.870 -0.181 0.000 1.107 1705 L CA 0.946 55.720 54.840 -0.111 0.000 0.783 1705 L CB -1.122 40.911 42.059 -0.043 0.000 0.919 1705 L HN 0.199 nan 8.230 nan 0.000 0.442 1706 G N 0.586 109.299 108.800 -0.145 0.000 2.404 1706 G HA2 -0.199 3.761 3.960 0.001 0.000 0.215 1706 G HA3 -0.199 3.761 3.960 0.001 0.000 0.215 1706 G C 1.558 176.289 174.900 -0.282 0.000 1.174 1706 G CA 0.648 45.639 45.100 -0.181 0.000 0.780 1706 G HN 0.264 nan 8.290 nan 0.000 0.537 1707 I N 1.461 121.822 120.570 -0.349 0.000 2.179 1707 I HA -0.146 4.024 4.170 0.001 0.000 0.242 1707 I C 3.320 179.222 176.117 -0.358 0.000 1.088 1707 I CA 1.008 62.078 61.300 -0.385 0.000 1.357 1707 I CB -0.383 37.382 38.000 -0.392 0.000 1.051 1707 I HN 0.229 nan 8.210 nan 0.000 0.409 1708 A N 0.918 123.589 122.820 -0.248 0.000 1.940 1708 A HA -0.143 4.177 4.320 0.001 0.000 0.219 1708 A C 2.229 179.637 177.584 -0.294 0.000 1.176 1708 A CA 2.028 53.935 52.037 -0.216 0.000 0.631 1708 A CB -1.224 17.650 19.000 -0.210 0.000 0.814 1708 A HN 0.514 nan 8.150 nan 0.000 0.446 1709 G N -2.041 106.562 108.800 -0.327 0.000 3.189 1709 G HA2 0.394 4.355 3.960 0.001 0.000 0.225 1709 G HA3 0.394 4.355 3.960 0.001 0.000 0.225 1709 G C 1.023 175.752 174.900 -0.286 0.000 1.159 1709 G CA 0.488 45.406 45.100 -0.304 0.000 0.763 1709 G HN 1.563 nan 8.290 nan 0.000 0.549 1710 G N 0.662 109.243 108.800 -0.365 0.000 2.305 1710 G HA2 -0.288 3.672 3.960 0.001 0.000 0.287 1710 G HA3 -0.288 3.672 3.960 0.001 0.000 0.287 1710 G C 0.390 175.036 174.900 -0.423 0.000 1.036 1710 G CA 0.450 45.296 45.100 -0.424 0.000 0.887 1710 G HN 0.594 nan 8.290 nan 0.000 0.505 1711 K N -1.367 118.813 120.400 -0.366 0.000 2.109 1711 K HA 0.343 4.663 4.320 0.001 0.000 0.243 1711 K C -0.065 176.273 176.600 -0.437 0.000 1.006 1711 K CA -0.955 55.134 56.287 -0.329 0.000 0.917 1711 K CB 1.051 33.451 32.500 -0.167 0.000 1.081 1711 K HN 0.172 nan 8.250 nan 0.000 0.468 1712 W N 1.670 122.697 121.300 -0.455 0.000 2.429 1712 W HA 0.086 4.746 4.660 0.000 0.000 0.431 1712 W C -0.223 176.071 176.519 -0.376 0.000 1.038 1712 W CA -0.533 56.469 57.345 -0.572 0.000 1.635 1712 W CB 0.084 28.846 29.460 -1.164 0.000 1.721 1712 W HN 0.095 nan 8.180 nan 0.000 0.366 1713 V N 5.607 125.478 119.914 -0.072 0.000 2.341 1713 V HA 0.045 4.166 4.120 0.001 0.000 0.248 1713 V C 0.357 176.482 176.094 0.051 0.000 1.107 1713 V CA -0.280 62.019 62.300 -0.002 0.000 1.069 1713 V CB -0.617 31.180 31.823 -0.044 0.000 1.177 1713 V HN 0.112 nan 8.190 nan 0.000 0.492 1714 V N 3.782 123.741 119.914 0.075 0.000 2.667 1714 V HA 0.463 4.583 4.120 0.001 0.000 0.308 1714 V C 0.509 176.676 176.094 0.123 0.000 1.048 1714 V CA -0.467 61.859 62.300 0.042 0.000 0.928 1714 V CB 2.160 33.936 31.823 -0.077 0.000 1.004 1714 V HN 0.778 nan 8.190 nan 0.000 0.444 1715 S N 2.201 117.961 115.700 0.100 0.000 2.585 1715 S HA 0.117 4.587 4.470 0.001 0.000 0.273 1715 S C 0.831 175.621 174.600 0.317 0.000 1.339 1715 S CA 0.046 58.387 58.200 0.236 0.000 1.028 1715 S CB 0.282 63.624 63.200 0.236 0.000 0.906 1715 S HN 0.719 nan 8.310 nan 0.000 0.528 1716 Y N 3.457 123.862 120.300 0.176 0.000 2.333 1716 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 1716 Y C 1.345 177.255 175.900 0.017 0.000 1.144 1716 Y CA 1.503 59.627 58.100 0.039 0.000 1.228 1716 Y CB -0.276 38.143 38.460 -0.067 0.000 0.985 1716 Y HN 0.810 nan 8.280 nan 0.000 0.542 1717 F N -1.288 118.765 119.950 0.171 0.000 2.250 1717 F HA -0.255 4.272 4.527 0.001 0.000 0.301 1717 F C 2.063 177.714 175.800 -0.248 0.000 1.077 1717 F CA 1.385 59.466 58.000 0.135 0.000 1.348 1717 F CB -0.629 38.746 39.000 0.625 0.000 1.040 1717 F HN 0.316 nan 8.300 nan 0.000 0.509 1718 W N 0.894 121.823 121.300 -0.619 0.000 2.335 1718 W HA -0.232 4.428 4.660 0.000 0.000 0.311 1718 W C 2.073 178.265 176.519 -0.546 0.000 1.213 1718 W CA 2.015 58.641 57.345 -1.198 0.000 1.274 1718 W CB -0.916 28.052 29.460 -0.819 0.000 1.148 1718 W HN -0.174 nan 8.180 nan 0.000 0.498 1719 V N 1.122 120.676 119.914 -0.601 0.000 2.233 1719 V HA -0.380 3.741 4.120 0.001 0.000 0.247 1719 V C 2.543 178.412 176.094 -0.375 0.000 1.050 1719 V CA 3.333 65.285 62.300 -0.581 0.000 1.010 1719 V CB -1.923 29.510 31.823 -0.650 0.000 0.637 1719 V HN 0.421 nan 8.190 nan 0.000 0.444 1720 T N -2.109 112.157 114.554 -0.481 0.000 2.942 1720 T HA -0.203 4.148 4.350 0.001 0.000 0.265 1720 T C 1.765 176.382 174.700 -0.139 0.000 1.062 1720 T CA 1.436 63.359 62.100 -0.294 0.000 1.139 1720 T CB -0.240 68.442 68.868 -0.310 0.000 0.883 1720 T HN 0.434 nan 8.240 nan 0.000 0.468 1721 Q N 0.514 120.263 119.800 -0.085 0.000 2.432 1721 Q HA 0.154 4.494 4.340 0.001 0.000 0.205 1721 Q C 2.017 177.989 176.000 -0.047 0.000 0.945 1721 Q CA 0.508 56.329 55.803 0.030 0.000 0.924 1721 Q CB 0.003 28.888 28.738 0.245 0.000 1.016 1721 Q HN 0.557 nan 8.270 nan 0.000 0.503 1722 S N -0.249 115.338 115.700 -0.188 0.000 2.421 1722 S HA -0.005 4.465 4.470 0.001 0.000 0.224 1722 S C 1.549 175.971 174.600 -0.297 0.000 1.035 1722 S CA 0.347 58.404 58.200 -0.239 0.000 0.953 1722 S CB 0.080 63.065 63.200 -0.359 0.000 0.810 1722 S HN 0.317 nan 8.310 nan 0.000 0.497 1723 I N 1.785 122.169 120.570 -0.310 0.000 2.500 1723 I HA -0.009 4.161 4.170 0.001 0.000 0.252 1723 I C 2.201 178.223 176.117 -0.158 0.000 1.142 1723 I CA 1.074 62.204 61.300 -0.282 0.000 1.451 1723 I CB -0.024 37.821 38.000 -0.259 0.000 1.093 1723 I HN 0.102 nan 8.210 nan 0.000 0.430 1724 K N 0.241 120.578 120.400 -0.105 0.000 2.155 1724 K HA -0.123 4.198 4.320 0.001 0.000 0.203 1724 K C 1.619 178.196 176.600 -0.038 0.000 1.052 1724 K CA 1.172 57.430 56.287 -0.048 0.000 0.948 1724 K CB 0.084 32.582 32.500 -0.003 0.000 0.728 1724 K HN 0.298 nan 8.250 nan 0.000 0.448 1725 E N -0.030 120.144 120.200 -0.043 0.000 2.474 1725 E HA 0.009 4.359 4.350 0.001 0.000 0.194 1725 E C 0.091 176.664 176.600 -0.046 0.000 1.041 1725 E CA -0.033 56.353 56.400 -0.023 0.000 0.874 1725 E CB 0.583 30.290 29.700 0.011 0.000 0.914 1725 E HN 0.163 nan 8.360 nan 0.000 0.498 1726 R N 0.046 120.494 120.500 -0.087 0.000 3.954 1726 R HA -0.107 4.233 4.340 0.001 0.000 0.422 1726 R C -0.060 176.193 176.300 -0.078 0.000 1.091 1726 R CA 0.891 56.936 56.100 -0.093 0.000 1.168 1726 R CB -1.209 29.053 30.300 -0.064 0.000 1.752 1726 R HN 0.068 nan 8.270 nan 0.000 0.547 1727 K N -0.298 120.052 120.400 -0.084 0.000 2.509 1727 K HA 0.423 4.743 4.320 0.001 0.000 0.266 1727 K C 0.055 176.570 176.600 -0.141 0.000 0.987 1727 K CA -0.850 55.400 56.287 -0.060 0.000 0.868 1727 K CB 1.236 33.730 32.500 -0.010 0.000 1.421 1727 K HN -0.070 nan 8.250 nan 0.000 0.444 1728 M N 3.772 123.266 119.600 -0.177 0.000 2.618 1728 M HA 0.151 4.631 4.480 0.001 0.000 0.322 1728 M C 0.252 176.606 176.300 0.090 0.000 1.471 1728 M CA -0.315 54.914 55.300 -0.119 0.000 1.450 1728 M CB -0.487 32.005 32.600 -0.180 0.000 1.444 1728 M HN 0.296 nan 8.290 nan 0.000 0.471 1729 L N 2.352 123.678 121.223 0.172 0.000 2.395 1729 L HA 0.504 4.844 4.340 0.001 0.000 0.269 1729 L C 0.121 177.213 176.870 0.370 0.000 1.133 1729 L CA -1.062 53.922 54.840 0.240 0.000 0.812 1729 L CB 0.554 42.762 42.059 0.248 0.000 1.125 1729 L HN 0.545 nan 8.230 nan 0.000 0.452 1730 N N 0.660 119.474 118.700 0.191 0.000 2.508 1730 N HA 0.033 4.773 4.740 0.001 0.000 0.264 1730 N C 0.307 175.728 175.510 -0.149 0.000 1.216 1730 N CA -0.247 52.811 53.050 0.015 0.000 0.943 1730 N CB 0.754 39.217 38.487 -0.039 0.000 1.113 1730 N HN 0.743 nan 8.380 nan 0.000 0.447 1731 E N 0.280 120.100 120.200 -0.633 0.000 2.160 1731 E HA -0.222 4.128 4.350 0.001 0.000 0.195 1731 E C 1.057 177.409 176.600 -0.414 0.000 0.991 1731 E CA 1.443 57.295 56.400 -0.912 0.000 0.810 1731 E CB -0.465 28.498 29.700 -1.228 0.000 0.742 1731 E HN 0.673 nan 8.360 nan 0.000 0.466 1732 H N 1.075 119.891 119.070 -0.425 0.000 2.267 1732 H HA -0.167 4.390 4.556 0.000 0.000 0.291 1732 H C 1.355 176.621 175.328 -0.104 0.000 1.094 1732 H CA 1.990 57.924 56.048 -0.190 0.000 1.227 1732 H CB -0.217 29.474 29.762 -0.118 0.000 1.351 1732 H HN 0.172 nan 8.280 nan 0.000 0.483 1733 D N -0.683 119.730 120.400 0.021 0.000 2.384 1733 D HA -0.115 4.525 4.640 0.001 0.000 0.222 1733 D C 0.702 176.725 176.300 -0.463 0.000 0.976 1733 D CA 0.962 54.855 54.000 -0.179 0.000 0.915 1733 D CB -0.038 40.616 40.800 -0.243 0.000 0.896 1733 D HN 0.414 nan 8.370 nan 0.000 0.523 1734 F N 0.210 120.002 119.950 -0.263 0.000 2.746 1734 F HA 0.069 4.597 4.527 0.001 0.000 0.320 1734 F C 1.113 176.527 175.800 -0.644 0.000 1.097 1734 F CA -0.561 57.096 58.000 -0.572 0.000 1.195 1734 F CB 0.516 39.351 39.000 -0.276 0.000 1.056 1734 F HN -0.239 nan 8.300 nan 0.000 0.562 1735 E N 2.594 122.671 120.200 -0.205 0.000 2.415 1735 E HA 0.123 4.473 4.350 0.001 0.000 0.262 1735 E C 0.054 176.586 176.600 -0.114 0.000 1.038 1735 E CA -0.131 56.208 56.400 -0.101 0.000 0.921 1735 E CB 1.714 31.432 29.700 0.031 0.000 0.950 1735 E HN 0.086 nan 8.360 nan 0.000 0.438 1736 V N 2.425 122.341 119.914 0.005 0.000 2.881 1736 V HA 0.226 4.346 4.120 0.001 0.000 0.303 1736 V C 0.911 177.088 176.094 0.139 0.000 1.070 1736 V CA -0.145 62.224 62.300 0.115 0.000 1.074 1736 V CB 1.154 33.088 31.823 0.185 0.000 1.012 1736 V HN 0.845 nan 8.190 nan 0.000 0.482 1737 R N 2.868 123.484 120.500 0.192 0.000 2.121 1737 R HA 0.512 4.853 4.340 0.001 0.000 0.206 1737 R C 0.912 177.310 176.300 0.163 0.000 1.094 1737 R CA 0.742 56.939 56.100 0.162 0.000 1.055 1737 R CB 0.568 30.971 30.300 0.171 0.000 0.964 1737 R HN 0.987 nan 8.270 nan 0.000 0.473 1738 G N -0.712 108.180 108.800 0.153 0.000 2.682 1738 G HA2 0.297 4.257 3.960 0.001 0.000 0.303 1738 G HA3 0.297 4.257 3.960 0.001 0.000 0.303 1738 G C -1.357 173.562 174.900 0.032 0.000 1.341 1738 G CA -0.076 45.096 45.100 0.120 0.000 0.784 1738 G HN 0.196 nan 8.290 nan 0.000 0.497 1739 D N -3.248 117.150 120.400 -0.003 0.000 2.614 1739 D HA 0.341 4.981 4.640 0.001 0.000 0.129 1739 D C 0.741 177.019 176.300 -0.037 0.000 1.441 1739 D CA 0.783 54.731 54.000 -0.087 0.000 1.519 1739 D CB 1.007 41.668 40.800 -0.231 0.000 1.929 1739 D HN 0.857 nan 8.370 nan 0.000 0.204 1740 V N -0.335 119.571 119.914 -0.012 0.000 3.213 1740 V HA 0.201 4.321 4.120 0.001 0.000 0.260 1740 V C 1.337 177.447 176.094 0.028 0.000 1.663 1740 V CA 0.170 62.474 62.300 0.006 0.000 1.026 1740 V CB 1.006 32.833 31.823 0.008 0.000 0.874 1740 V HN 0.251 nan 8.190 nan 0.000 0.410 1741 V N 2.600 122.549 119.914 0.059 0.000 2.427 1741 V HA -0.006 4.114 4.120 0.001 0.000 0.248 1741 V C 0.884 176.996 176.094 0.031 0.000 1.051 1741 V CA 1.925 64.274 62.300 0.082 0.000 1.048 1741 V CB -0.677 31.237 31.823 0.151 0.000 0.666 1741 V HN 0.850 nan 8.190 nan 0.000 0.456 1742 N N 0.082 118.793 118.700 0.019 0.000 2.362 1742 N HA 0.513 5.254 4.740 0.001 0.000 0.299 1742 N C -0.026 175.445 175.510 -0.064 0.000 1.170 1742 N CA -0.094 52.918 53.050 -0.064 0.000 0.825 1742 N CB 1.209 39.717 38.487 0.035 0.000 1.299 1742 N HN 0.072 nan 8.380 nan 0.000 0.502 1743 G N -0.493 108.222 108.800 -0.142 0.000 2.563 1743 G HA2 0.160 4.120 3.960 0.001 0.000 0.283 1743 G HA3 0.160 4.120 3.960 0.001 0.000 0.283 1743 G C 0.798 175.717 174.900 0.033 0.000 1.309 1743 G CA -0.626 44.444 45.100 -0.051 0.000 1.022 1743 G HN 0.500 nan 8.290 nan 0.000 0.501 1744 R N 0.119 120.644 120.500 0.041 0.000 2.261 1744 R HA -0.242 4.098 4.340 0.001 0.000 0.252 1744 R C 1.755 178.113 176.300 0.097 0.000 1.116 1744 R CA 2.252 58.387 56.100 0.059 0.000 0.942 1744 R CB -1.082 29.243 30.300 0.041 0.000 0.932 1744 R HN 0.809 nan 8.270 nan 0.000 0.441 1745 N N -0.282 118.494 118.700 0.127 0.000 1.888 1745 N HA -0.088 4.652 4.740 0.001 0.000 0.234 1745 N C 0.038 175.673 175.510 0.209 0.000 1.126 1745 N CA -0.357 52.779 53.050 0.144 0.000 1.081 1745 N CB -0.592 37.962 38.487 0.113 0.000 1.450 1745 N HN 0.265 nan 8.380 nan 0.000 0.502 1746 H N 1.237 120.333 119.070 0.042 0.000 2.514 1746 H HA -0.104 4.452 4.556 0.000 0.000 0.318 1746 H C -0.558 174.796 175.328 0.044 0.000 0.994 1746 H CA 0.296 56.369 56.048 0.042 0.000 1.056 1746 H CB -0.948 28.842 29.762 0.048 0.000 1.621 1746 H HN 0.506 nan 8.280 nan 0.000 0.360 1747 Q N 0.679 120.516 119.800 0.062 0.000 2.244 1747 Q HA 0.146 4.486 4.340 0.001 0.000 0.278 1747 Q C 1.279 177.295 176.000 0.026 0.000 1.093 1747 Q CA 0.724 56.549 55.803 0.037 0.000 0.916 1747 Q CB 1.009 29.744 28.738 -0.005 0.000 1.159 1747 Q HN 0.660 nan 8.270 nan 0.000 0.384 1748 G N 3.272 112.091 108.800 0.031 0.000 2.805 1748 G HA2 0.015 3.975 3.960 0.001 0.000 0.214 1748 G HA3 0.015 3.975 3.960 0.001 0.000 0.214 1748 G C -1.167 173.661 174.900 -0.119 0.000 1.220 1748 G CA -0.002 45.098 45.100 0.000 0.000 0.854 1748 G HN 0.493 nan 8.290 nan 0.000 0.623 1749 P HA -0.178 nan 4.420 nan 0.000 0.218 1749 P C 1.691 178.833 177.300 -0.262 0.000 1.152 1749 P CA 1.663 64.636 63.100 -0.213 0.000 0.857 1749 P CB 0.068 31.707 31.700 -0.102 0.000 0.787 1750 K N -0.500 119.789 120.400 -0.185 0.000 2.007 1750 K HA -0.117 4.204 4.320 0.001 0.000 0.206 1750 K C 2.342 178.798 176.600 -0.239 0.000 1.047 1750 K CA 0.933 57.092 56.287 -0.213 0.000 0.937 1750 K CB -0.257 32.175 32.500 -0.114 0.000 0.718 1750 K HN -0.135 nan 8.250 nan 0.000 0.438 1751 R N 0.312 120.706 120.500 -0.177 0.000 2.120 1751 R HA -0.115 4.225 4.340 0.001 0.000 0.234 1751 R C 2.102 178.224 176.300 -0.296 0.000 1.123 1751 R CA 1.245 57.252 56.100 -0.155 0.000 0.975 1751 R CB -0.219 30.053 30.300 -0.047 0.000 0.866 1751 R HN 0.279 nan 8.270 nan 0.000 0.446 1752 A N 1.701 124.227 122.820 -0.490 0.000 1.865 1752 A HA -0.232 4.089 4.320 0.001 0.000 0.217 1752 A C 2.145 179.335 177.584 -0.657 0.000 1.191 1752 A CA 1.727 53.211 52.037 -0.922 0.000 0.623 1752 A CB -0.601 17.877 19.000 -0.870 0.000 0.826 1752 A HN 0.507 nan 8.150 nan 0.000 0.444 1753 R N 0.342 120.521 120.500 -0.535 0.000 2.148 1753 R HA -0.113 4.227 4.340 0.001 0.000 0.223 1753 R C 1.694 177.762 176.300 -0.387 0.000 1.088 1753 R CA 1.623 57.413 56.100 -0.517 0.000 0.985 1753 R CB -0.346 29.528 30.300 -0.711 0.000 0.880 1753 R HN 0.738 nan 8.270 nan 0.000 0.451 1754 E N 0.259 120.269 120.200 -0.316 0.000 2.075 1754 E HA 0.013 4.363 4.350 0.001 0.000 0.190 1754 E C 0.816 177.319 176.600 -0.161 0.000 0.969 1754 E CA 0.536 56.813 56.400 -0.205 0.000 0.815 1754 E CB -0.086 29.524 29.700 -0.151 0.000 0.776 1754 E HN 0.074 nan 8.360 nan 0.000 0.457 1755 S N 1.730 117.332 115.700 -0.163 0.000 3.033 1755 S HA 0.046 4.516 4.470 0.001 0.000 0.258 1755 S C 1.023 175.584 174.600 -0.064 0.000 1.207 1755 S CA -0.093 58.065 58.200 -0.071 0.000 1.248 1755 S CB -0.030 63.191 63.200 0.035 0.000 0.932 1755 S HN 0.182 nan 8.310 nan 0.000 0.472 1756 Q N 1.748 121.479 119.800 -0.114 0.000 2.172 1756 Q HA -0.094 4.247 4.340 0.001 0.000 0.200 1756 Q C 1.640 177.611 176.000 -0.048 0.000 0.964 1756 Q CA 1.005 56.750 55.803 -0.098 0.000 0.855 1756 Q CB -0.319 28.344 28.738 -0.124 0.000 0.918 1756 Q HN 0.739 nan 8.270 nan 0.000 0.444 1757 D N -0.243 120.132 120.400 -0.042 0.000 2.384 1757 D HA -0.151 4.489 4.640 0.001 0.000 0.222 1757 D C 0.002 176.294 176.300 -0.014 0.000 0.976 1757 D CA 0.548 54.533 54.000 -0.026 0.000 0.915 1757 D CB 0.023 40.808 40.800 -0.025 0.000 0.896 1757 D HN 0.010 nan 8.370 nan 0.000 0.523 1758 R N -0.274 120.222 120.500 -0.008 0.000 2.772 1758 R HA 0.269 4.609 4.340 0.001 0.000 0.288 1758 R C -0.664 175.640 176.300 0.007 0.000 1.365 1758 R CA -0.494 55.603 56.100 -0.005 0.000 1.023 1758 R CB 1.628 31.922 30.300 -0.009 0.000 1.261 1758 R HN -0.116 nan 8.270 nan 0.000 0.422 1759 K N 2.007 122.401 120.400 -0.009 0.000 2.102 1759 K HA 0.280 4.600 4.320 0.001 0.000 0.244 1759 K C 1.479 177.945 176.600 -0.224 0.000 1.021 1759 K CA -0.331 55.934 56.287 -0.037 0.000 0.913 1759 K CB 0.803 33.285 32.500 -0.028 0.000 1.062 1759 K HN 0.474 nan 8.250 nan 0.000 0.485 1760 I N -2.571 117.662 120.570 -0.561 0.000 2.480 1760 I HA -0.018 4.153 4.170 0.001 0.000 0.251 1760 I C 0.887 176.771 176.117 -0.388 0.000 1.124 1760 I CA 1.034 61.917 61.300 -0.695 0.000 1.444 1760 I CB -0.043 37.223 38.000 -1.223 0.000 1.098 1760 I HN 0.372 nan 8.210 nan 0.000 0.428 1761 F N 1.506 121.372 119.950 -0.140 0.000 2.660 1761 F HA 0.368 4.895 4.527 0.000 0.000 0.297 1761 F C 2.245 178.050 175.800 0.007 0.000 1.132 1761 F CA -0.639 57.338 58.000 -0.039 0.000 1.372 1761 F CB -0.232 38.746 39.000 -0.037 0.000 1.003 1761 F HN -0.031 nan 8.300 nan 0.000 0.524 1762 R N 1.630 122.192 120.500 0.103 0.000 2.196 1762 R HA -0.218 4.123 4.340 0.001 0.000 0.244 1762 R C 1.706 178.067 176.300 0.100 0.000 1.121 1762 R CA 2.082 58.227 56.100 0.074 0.000 0.930 1762 R CB -0.843 29.477 30.300 0.033 0.000 0.890 1762 R HN 0.353 nan 8.270 nan 0.000 0.435 1763 G N 0.455 109.325 108.800 0.117 0.000 4.125 1763 G HA2 0.365 4.325 3.960 0.001 0.000 0.301 1763 G HA3 0.365 4.325 3.960 0.001 0.000 0.301 1763 G C -0.545 174.445 174.900 0.149 0.000 1.273 1763 G CA -0.552 44.615 45.100 0.113 0.000 1.095 1763 G HN 0.116 nan 8.290 nan 0.000 0.582 1764 L N -0.423 120.900 121.223 0.167 0.000 2.362 1764 L HA 0.555 4.895 4.340 0.001 0.000 0.271 1764 L C -0.433 176.527 176.870 0.150 0.000 1.002 1764 L CA -0.854 54.092 54.840 0.176 0.000 0.818 1764 L CB 2.832 45.014 42.059 0.206 0.000 1.298 1764 L HN 0.018 nan 8.230 nan 0.000 0.420 1765 E N 2.963 123.257 120.200 0.157 0.000 2.145 1765 E HA 0.526 4.876 4.350 0.001 0.000 0.270 1765 E C -1.309 175.429 176.600 0.230 0.000 0.906 1765 E CA -0.602 55.907 56.400 0.182 0.000 0.761 1765 E CB 2.347 32.185 29.700 0.230 0.000 1.116 1765 E HN 0.447 nan 8.360 nan 0.000 0.408 1766 I N 0.323 120.995 120.570 0.169 0.000 2.730 1766 I HA 0.574 4.744 4.170 0.001 0.000 0.298 1766 I C -1.242 174.952 176.117 0.129 0.000 1.089 1766 I CA -0.743 60.657 61.300 0.166 0.000 1.041 1766 I CB 1.824 39.873 38.000 0.082 0.000 1.235 1766 I HN 0.469 nan 8.210 nan 0.000 0.423 1767 C N 5.268 124.674 119.300 0.176 0.000 2.455 1767 C HA 0.646 5.106 4.460 0.001 0.000 0.320 1767 C C 0.045 175.156 174.990 0.202 0.000 1.226 1767 C CA -0.363 58.735 59.018 0.134 0.000 1.569 1767 C CB 0.658 28.464 27.740 0.111 0.000 2.200 1767 C HN 0.964 nan 8.230 nan 0.000 0.491 1768 C N 5.377 124.799 119.300 0.204 0.000 2.225 1768 C HA 0.255 4.715 4.460 0.001 0.000 0.437 1768 C C -0.298 174.968 174.990 0.460 0.000 1.039 1768 C CA -0.408 58.811 59.018 0.336 0.000 1.406 1768 C CB -2.403 25.429 27.740 0.155 0.000 1.548 1768 C HN 0.832 nan 8.230 nan 0.000 0.515 1769 Y N 2.409 122.857 120.300 0.247 0.000 2.359 1769 Y HA 0.539 5.089 4.550 0.001 0.000 0.334 1769 Y C 0.837 176.734 175.900 -0.005 0.000 1.058 1769 Y CA 1.854 60.032 58.100 0.129 0.000 1.244 1769 Y CB 0.276 38.806 38.460 0.117 0.000 1.187 1769 Y HN 0.908 nan 8.280 nan 0.000 0.510 1770 G N 5.911 114.416 108.800 -0.492 0.000 2.685 1770 G HA2 -0.156 3.804 3.960 0.001 0.000 0.387 1770 G HA3 -0.156 3.804 3.960 0.001 0.000 0.387 1770 G C -2.986 171.612 174.900 -0.504 0.000 1.324 1770 G CA -0.887 43.956 45.100 -0.428 0.000 0.878 1770 G HN 0.646 nan 8.290 nan 0.000 0.527 1771 P HA 0.651 nan 4.420 nan 0.000 0.272 1771 P C -0.718 176.178 177.300 -0.673 0.000 1.230 1771 P CA 0.076 62.981 63.100 -0.325 0.000 0.788 1771 P CB 0.449 32.087 31.700 -0.103 0.000 0.949 1772 F N -1.368 118.572 119.950 -0.017 0.000 2.629 1772 F HA 0.331 4.858 4.527 0.000 0.000 0.316 1772 F C 1.633 177.431 175.800 -0.003 0.000 1.081 1772 F CA -0.314 57.672 58.000 -0.022 0.000 0.954 1772 F CB 1.621 40.611 39.000 -0.017 0.000 1.337 1772 F HN 0.274 nan 8.300 nan 0.000 0.474 1773 T N -2.179 112.505 114.554 0.216 0.000 3.309 1773 T HA 0.056 4.406 4.350 0.001 0.000 0.182 1773 T C 0.853 175.619 174.700 0.110 0.000 0.697 1773 T CA 0.262 62.436 62.100 0.124 0.000 2.501 1773 T CB -0.329 68.596 68.868 0.096 0.000 2.296 1773 T HN 0.408 nan 8.240 nan 0.000 0.349 1774 N N 0.791 119.547 118.700 0.094 0.000 2.485 1774 N HA 0.247 4.988 4.740 0.001 0.000 0.199 1774 N C -0.317 175.240 175.510 0.079 0.000 1.236 1774 N CA 0.162 53.260 53.050 0.079 0.000 0.852 1774 N CB -0.424 38.109 38.487 0.076 0.000 1.018 1774 N HN 0.469 nan 8.380 nan 0.000 0.457 1775 M N 0.759 120.407 119.600 0.079 0.000 2.022 1775 M HA 0.353 4.833 4.480 0.001 0.000 0.298 1775 M C -2.716 173.609 176.300 0.043 0.000 0.909 1775 M CA -2.116 53.211 55.300 0.044 0.000 0.914 1775 M CB 1.682 34.274 32.600 -0.013 0.000 1.486 1775 M HN -0.254 nan 8.290 nan 0.000 0.415 1776 P HA 0.028 nan 4.420 nan 0.000 0.261 1776 P C 0.419 177.736 177.300 0.027 0.000 1.183 1776 P CA 0.378 63.510 63.100 0.053 0.000 0.761 1776 P CB 0.580 32.306 31.700 0.043 0.000 0.785 1777 T N 1.745 116.343 114.554 0.072 0.000 2.701 1777 T HA -0.286 4.064 4.350 0.001 0.000 0.265 1777 T C 1.361 176.050 174.700 -0.018 0.000 1.032 1777 T CA 2.188 64.321 62.100 0.054 0.000 1.158 1777 T CB -0.690 68.283 68.868 0.175 0.000 0.854 1777 T HN 0.647 nan 8.240 nan 0.000 0.463 1778 D N 0.655 121.067 120.400 0.020 0.000 2.144 1778 D HA -0.147 4.493 4.640 0.001 0.000 0.200 1778 D C 2.024 178.362 176.300 0.063 0.000 0.978 1778 D CA 0.970 54.989 54.000 0.032 0.000 0.833 1778 D CB -0.389 40.424 40.800 0.023 0.000 0.961 1778 D HN 0.299 nan 8.370 nan 0.000 0.470 1779 Q N -0.051 119.785 119.800 0.059 0.000 2.084 1779 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 1779 Q C 2.439 178.488 176.000 0.082 0.000 0.978 1779 Q CA 0.560 56.440 55.803 0.129 0.000 0.844 1779 Q CB -0.424 28.378 28.738 0.107 0.000 0.898 1779 Q HN 0.328 nan 8.270 nan 0.000 0.426 1780 L N 1.368 122.554 121.223 -0.061 0.000 2.131 1780 L HA -0.149 4.192 4.340 0.001 0.000 0.210 1780 L C 1.827 178.633 176.870 -0.106 0.000 1.092 1780 L CA 1.739 56.478 54.840 -0.168 0.000 0.759 1780 L CB -0.281 41.534 42.059 -0.406 0.000 0.903 1780 L HN 0.143 nan 8.230 nan 0.000 0.435 1781 E N -1.811 118.367 120.200 -0.036 0.000 2.072 1781 E HA -0.252 4.099 4.350 0.001 0.000 0.190 1781 E C 1.706 178.374 176.600 0.113 0.000 0.982 1781 E CA 1.192 57.607 56.400 0.026 0.000 0.803 1781 E CB -0.376 29.350 29.700 0.045 0.000 0.755 1781 E HN 0.636 nan 8.360 nan 0.000 0.453 1782 W N 1.050 122.331 121.300 -0.031 0.000 2.525 1782 W HA -0.035 4.625 4.660 0.001 0.000 0.259 1782 W C 1.788 178.304 176.519 -0.005 0.000 1.253 1782 W CA 0.923 58.262 57.345 -0.011 0.000 1.262 1782 W CB 0.007 29.463 29.460 -0.008 0.000 1.122 1782 W HN -0.003 nan 8.180 nan 0.000 0.607 1783 M N -1.134 118.416 119.600 -0.083 0.000 2.171 1783 M HA -0.125 4.355 4.480 0.001 0.000 0.260 1783 M C 1.973 178.206 176.300 -0.113 0.000 1.087 1783 M CA 1.507 56.690 55.300 -0.195 0.000 1.154 1783 M CB -0.955 31.567 32.600 -0.130 0.000 1.331 1783 M HN -0.177 nan 8.290 nan 0.000 0.431 1784 V N 0.769 120.661 119.914 -0.035 0.000 2.490 1784 V HA -0.300 3.820 4.120 0.001 0.000 0.250 1784 V C 2.189 178.359 176.094 0.125 0.000 1.061 1784 V CA 2.406 64.749 62.300 0.072 0.000 1.064 1784 V CB -0.526 31.269 31.823 -0.046 0.000 0.670 1784 V HN 0.701 nan 8.190 nan 0.000 0.461 1785 Q N -1.181 118.647 119.800 0.046 0.000 2.172 1785 Q HA -0.164 4.176 4.340 0.001 0.000 0.200 1785 Q C 2.048 178.049 176.000 0.002 0.000 0.964 1785 Q CA 1.523 57.360 55.803 0.057 0.000 0.855 1785 Q CB -0.151 28.640 28.738 0.089 0.000 0.918 1785 Q HN 0.519 nan 8.270 nan 0.000 0.444 1786 L N 0.150 121.301 121.223 -0.121 0.000 2.191 1786 L HA -0.142 4.198 4.340 0.001 0.000 0.212 1786 L C 1.614 178.421 176.870 -0.105 0.000 1.103 1786 L CA 1.193 55.914 54.840 -0.199 0.000 0.769 1786 L CB -0.402 41.388 42.059 -0.448 0.000 0.908 1786 L HN 0.453 nan 8.230 nan 0.000 0.438 1787 C N -0.374 118.896 119.300 -0.050 0.000 2.625 1787 C HA 0.569 5.030 4.460 0.001 0.000 0.285 1787 C C 1.477 176.462 174.990 -0.008 0.000 1.279 1787 C CA -0.113 58.857 59.018 -0.079 0.000 1.698 1787 C CB -1.515 26.026 27.740 -0.332 0.000 1.821 1787 C HN 0.723 nan 8.230 nan 0.000 0.600 1788 G N 0.967 109.800 108.800 0.055 0.000 2.248 1788 G HA2 0.006 3.966 3.960 0.001 0.000 0.252 1788 G HA3 0.006 3.966 3.960 0.001 0.000 0.252 1788 G C 0.319 175.303 174.900 0.140 0.000 1.085 1788 G CA 0.233 45.380 45.100 0.077 0.000 0.845 1788 G HN 0.868 nan 8.290 nan 0.000 0.494 1789 A N -0.019 122.901 122.820 0.167 0.000 2.574 1789 A HA 0.713 5.033 4.320 0.001 0.000 0.283 1789 A C 1.361 179.011 177.584 0.110 0.000 1.270 1789 A CA 1.113 53.252 52.037 0.170 0.000 0.945 1789 A CB 0.035 19.138 19.000 0.171 0.000 1.127 1789 A HN 1.728 nan 8.150 nan 0.000 0.522 1790 S N 0.150 115.905 115.700 0.091 0.000 4.130 1790 S HA -0.124 4.346 4.470 0.001 0.000 0.224 1790 S C 0.369 175.002 174.600 0.055 0.000 0.681 1790 S CA 0.506 58.748 58.200 0.069 0.000 1.328 1790 S CB -1.131 62.108 63.200 0.065 0.000 1.885 1790 S HN 0.547 nan 8.310 nan 0.000 0.366 1791 V N 4.994 124.936 119.914 0.046 0.000 2.540 1791 V HA 0.076 4.196 4.120 0.001 0.000 0.297 1791 V C 0.780 176.863 176.094 -0.018 0.000 1.024 1791 V CA -0.102 62.214 62.300 0.026 0.000 1.105 1791 V CB 0.879 32.724 31.823 0.038 0.000 0.938 1791 V HN 0.569 nan 8.190 nan 0.000 0.482 1792 V N 5.544 125.415 119.914 -0.072 0.000 2.532 1792 V HA 0.344 4.464 4.120 0.001 0.000 0.295 1792 V C 0.807 176.810 176.094 -0.152 0.000 1.041 1792 V CA -0.617 61.565 62.300 -0.195 0.000 0.926 1792 V CB 1.646 33.165 31.823 -0.508 0.000 0.992 1792 V HN 0.851 nan 8.190 nan 0.000 0.457 1793 K N 1.714 122.034 120.400 -0.134 0.000 2.242 1793 K HA 0.222 4.542 4.320 0.001 0.000 0.200 1793 K C 0.449 177.026 176.600 -0.038 0.000 1.050 1793 K CA 0.940 57.193 56.287 -0.057 0.000 0.981 1793 K CB 0.317 32.798 32.500 -0.032 0.000 0.795 1793 K HN 0.811 nan 8.250 nan 0.000 0.477 1794 E N -1.277 118.864 120.200 -0.098 0.000 2.416 1794 E HA 0.295 4.645 4.350 0.001 0.000 0.273 1794 E C -0.466 176.061 176.600 -0.122 0.000 0.935 1794 E CA -0.379 56.004 56.400 -0.029 0.000 0.784 1794 E CB 1.543 31.251 29.700 0.013 0.000 1.301 1794 E HN -0.129 nan 8.360 nan 0.000 0.454 1795 L N 0.881 122.121 121.223 0.029 0.000 2.749 1795 L HA 0.010 4.351 4.340 0.001 0.000 0.245 1795 L C 0.584 177.563 176.870 0.182 0.000 1.156 1795 L CA 0.695 55.619 54.840 0.140 0.000 0.890 1795 L CB -0.283 41.802 42.059 0.044 0.000 1.036 1795 L HN 0.369 nan 8.230 nan 0.000 0.441 1796 S N -2.483 113.251 115.700 0.057 0.000 2.687 1796 S HA 0.067 4.537 4.470 0.001 0.000 0.247 1796 S C 1.461 176.074 174.600 0.023 0.000 1.050 1796 S CA -0.246 57.998 58.200 0.073 0.000 1.063 1796 S CB 0.771 63.997 63.200 0.045 0.000 1.039 1796 S HN 0.218 nan 8.310 nan 0.000 0.580 1797 S N 1.602 117.239 115.700 -0.105 0.000 2.634 1797 S HA 0.361 4.831 4.470 0.001 0.000 0.221 1797 S C 0.075 174.580 174.600 -0.158 0.000 0.952 1797 S CA -0.290 57.832 58.200 -0.130 0.000 0.930 1797 S CB -0.237 62.866 63.200 -0.161 0.000 0.780 1797 S HN 0.383 nan 8.310 nan 0.000 0.498 1798 F N 2.363 122.316 119.950 0.005 0.000 2.459 1798 F HA 0.148 4.676 4.527 0.001 0.000 0.346 1798 F C 1.232 177.030 175.800 -0.002 0.000 1.128 1798 F CA -0.168 57.833 58.000 0.000 0.000 1.268 1798 F CB 0.434 39.428 39.000 -0.009 0.000 1.161 1798 F HN -0.136 nan 8.300 nan 0.000 0.583 1799 T N 4.663 119.348 114.554 0.218 0.000 2.794 1799 T HA 0.121 4.471 4.350 0.001 0.000 0.296 1799 T C 1.044 175.791 174.700 0.077 0.000 0.949 1799 T CA -0.446 61.719 62.100 0.108 0.000 1.101 1799 T CB 0.946 69.860 68.868 0.075 0.000 0.905 1799 T HN 0.570 nan 8.240 nan 0.000 0.516 1800 L N 3.161 124.413 121.223 0.049 0.000 2.465 1800 L HA 0.224 4.564 4.340 0.001 0.000 0.224 1800 L C 1.585 178.456 176.870 0.002 0.000 1.145 1800 L CA 0.173 55.026 54.840 0.022 0.000 0.834 1800 L CB -0.405 41.666 42.059 0.019 0.000 0.944 1800 L HN 0.775 nan 8.230 nan 0.000 0.451 1801 G N -1.092 107.711 108.800 0.004 0.000 2.414 1801 G HA2 0.044 4.004 3.960 0.001 0.000 0.236 1801 G HA3 0.044 4.004 3.960 0.001 0.000 0.236 1801 G C 0.797 175.675 174.900 -0.037 0.000 1.293 1801 G CA 0.242 45.335 45.100 -0.011 0.000 0.869 1801 G HN 0.220 nan 8.290 nan 0.000 0.556 1802 T N 2.221 116.749 114.554 -0.043 0.000 2.746 1802 T HA -0.084 4.266 4.350 0.001 0.000 0.267 1802 T C 2.307 176.939 174.700 -0.113 0.000 1.039 1802 T CA 1.423 63.482 62.100 -0.068 0.000 1.142 1802 T CB -0.169 68.670 68.868 -0.047 0.000 0.866 1802 T HN 0.638 nan 8.240 nan 0.000 0.444 1803 G N 0.864 109.612 108.800 -0.087 0.000 3.234 1803 G HA2 0.352 4.312 3.960 0.001 0.000 0.221 1803 G HA3 0.352 4.312 3.960 0.001 0.000 0.221 1803 G C -0.105 174.721 174.900 -0.123 0.000 1.229 1803 G CA -0.115 44.926 45.100 -0.099 0.000 0.909 1803 G HN 0.417 nan 8.290 nan 0.000 0.510 1804 V N -0.409 119.404 119.914 -0.167 0.000 2.789 1804 V HA 0.540 4.660 4.120 0.001 0.000 0.311 1804 V C -1.390 174.576 176.094 -0.213 0.000 1.073 1804 V CA -1.146 61.079 62.300 -0.125 0.000 0.921 1804 V CB 2.087 33.903 31.823 -0.012 0.000 1.009 1804 V HN 0.391 nan 8.190 nan 0.000 0.426 1805 H N 6.100 125.180 119.070 0.017 0.000 2.476 1805 H HA 0.564 5.120 4.556 0.001 0.000 0.328 1805 H C -2.545 172.767 175.328 -0.027 0.000 1.073 1805 H CA -1.876 54.161 56.048 -0.019 0.000 1.229 1805 H CB 2.012 31.763 29.762 -0.018 0.000 1.432 1805 H HN 0.480 nan 8.280 nan 0.000 0.477 1806 P HA 0.275 nan 4.420 nan 0.000 0.290 1806 P C -0.718 176.482 177.300 -0.166 0.000 1.276 1806 P CA -0.243 62.771 63.100 -0.143 0.000 0.808 1806 P CB 1.213 32.595 31.700 -0.530 0.000 0.966 1807 I N 2.186 122.706 120.570 -0.084 0.000 2.619 1807 I HA 0.353 4.524 4.170 0.001 0.000 0.292 1807 I C -0.886 175.214 176.117 -0.028 0.000 1.100 1807 I CA -1.060 60.145 61.300 -0.159 0.000 1.043 1807 I CB 2.631 40.468 38.000 -0.271 0.000 1.239 1807 I HN -0.036 nan 8.210 nan 0.000 0.420 1808 V N 6.334 126.201 119.914 -0.078 0.000 2.444 1808 V HA 0.403 4.523 4.120 0.001 0.000 0.294 1808 V C -0.321 175.783 176.094 0.017 0.000 1.022 1808 V CA -0.760 61.570 62.300 0.049 0.000 0.850 1808 V CB 1.872 33.721 31.823 0.043 0.000 0.992 1808 V HN 0.372 nan 8.190 nan 0.000 0.426 1809 V N 5.880 125.862 119.914 0.113 0.000 2.333 1809 V HA 0.481 4.601 4.120 0.001 0.000 0.274 1809 V C -0.111 176.133 176.094 0.251 0.000 1.028 1809 V CA -0.408 61.980 62.300 0.146 0.000 0.851 1809 V CB 1.399 33.321 31.823 0.164 0.000 1.000 1809 V HN 0.628 nan 8.190 nan 0.000 0.456 1810 V N 4.449 124.443 119.914 0.132 0.000 2.604 1810 V HA 0.446 4.567 4.120 0.001 0.000 0.305 1810 V C -0.143 175.902 176.094 -0.082 0.000 1.043 1810 V CA -0.700 61.601 62.300 0.001 0.000 0.888 1810 V CB 1.958 33.751 31.823 -0.050 0.000 0.995 1810 V HN 0.872 nan 8.190 nan 0.000 0.429 1811 Q N 5.022 124.660 119.800 -0.270 0.000 2.360 1811 Q HA 0.317 4.657 4.340 0.001 0.000 0.254 1811 Q C -1.957 173.746 176.000 -0.495 0.000 0.975 1811 Q CA -1.754 53.913 55.803 -0.226 0.000 0.912 1811 Q CB 2.009 30.704 28.738 -0.072 0.000 1.212 1811 Q HN 0.484 nan 8.270 nan 0.000 0.452 1812 P HA -0.094 nan 4.420 nan 0.000 0.226 1812 P C -0.006 177.184 177.300 -0.184 0.000 1.153 1812 P CA 0.765 63.671 63.100 -0.324 0.000 0.777 1812 P CB 0.391 32.022 31.700 -0.115 0.000 0.794 1813 D N -0.064 120.256 120.400 -0.133 0.000 2.097 1813 D HA -0.040 4.600 4.640 0.001 0.000 0.197 1813 D C 1.238 177.525 176.300 -0.021 0.000 0.984 1813 D CA 0.991 54.969 54.000 -0.036 0.000 0.826 1813 D CB -0.426 40.370 40.800 -0.007 0.000 0.973 1813 D HN 0.137 nan 8.370 nan 0.000 0.460 1821 F N 0.039 120.054 119.950 0.108 0.000 2.797 1821 F HA 0.254 4.781 4.527 0.000 0.000 0.302 1821 F C 1.944 177.704 175.800 -0.066 0.000 1.130 1821 F CA 0.255 58.271 58.000 0.028 0.000 1.387 1821 F CB 0.473 39.455 39.000 -0.030 0.000 1.107 1821 F HN 0.216 nan 8.300 nan 0.000 0.577 1822 H N -0.765 118.389 119.070 0.140 0.000 2.575 1822 H HA 0.323 4.879 4.556 0.001 0.000 0.267 1822 H C 1.335 176.689 175.328 0.042 0.000 0.966 1822 H CA 0.386 56.482 56.048 0.081 0.000 1.165 1822 H CB 0.365 30.159 29.762 0.054 0.000 1.433 1822 H HN 0.082 nan 8.280 nan 0.000 0.544 1823 A N 0.950 123.847 122.820 0.128 0.000 3.181 1823 A HA 0.216 4.536 4.320 0.001 0.000 0.293 1823 A C 0.578 178.181 177.584 0.033 0.000 1.346 1823 A CA -0.103 51.972 52.037 0.062 0.000 1.018 1823 A CB -0.551 18.473 19.000 0.039 0.000 1.093 1823 A HN 0.231 nan 8.150 nan 0.000 0.629 1824 I N -1.071 119.510 120.570 0.019 0.000 3.790 1824 I HA 0.077 4.248 4.170 0.001 0.000 0.305 1824 I C 1.804 177.875 176.117 -0.076 0.000 1.253 1824 I CA 0.954 62.225 61.300 -0.048 0.000 1.355 1824 I CB -1.033 36.949 38.000 -0.030 0.000 1.137 1824 I HN 0.419 nan 8.210 nan 0.000 0.435 1825 G N 1.250 110.023 108.800 -0.046 0.000 3.452 1825 G HA2 0.081 4.041 3.960 0.001 0.000 0.258 1825 G HA3 0.081 4.041 3.960 0.001 0.000 0.258 1825 G C 1.009 175.882 174.900 -0.044 0.000 1.305 1825 G CA -0.001 45.066 45.100 -0.055 0.000 1.514 1825 G HN 0.286 nan 8.290 nan 0.000 0.593 1826 Q N -0.816 118.957 119.800 -0.046 0.000 2.563 1826 Q HA 0.176 4.516 4.340 0.001 0.000 0.236 1826 Q C 2.380 178.358 176.000 -0.036 0.000 0.792 1826 Q CA -0.099 55.685 55.803 -0.032 0.000 0.960 1826 Q CB 0.057 28.785 28.738 -0.017 0.000 1.304 1826 Q HN 0.495 nan 8.270 nan 0.000 0.566 1827 M N 0.502 120.073 119.600 -0.048 0.000 2.288 1827 M HA 0.019 4.500 4.480 0.001 0.000 0.266 1827 M C 1.240 177.519 176.300 -0.036 0.000 1.072 1827 M CA 0.672 55.949 55.300 -0.039 0.000 1.132 1827 M CB 0.142 32.712 32.600 -0.050 0.000 1.386 1827 M HN 0.222 nan 8.290 nan 0.000 0.432 1828 C N -0.771 118.490 119.300 -0.065 0.000 3.086 1828 C HA 0.506 4.967 4.460 0.001 0.000 0.311 1828 C C -0.717 174.198 174.990 -0.126 0.000 1.260 1828 C CA -1.178 57.791 59.018 -0.082 0.000 1.426 1828 C CB 1.459 29.156 27.740 -0.071 0.000 1.826 1828 C HN 0.324 nan 8.230 nan 0.000 0.474 1829 E N 1.604 121.723 120.200 -0.134 0.000 1.936 1829 E HA 0.561 4.911 4.350 0.001 0.000 0.267 1829 E C -0.016 176.470 176.600 -0.190 0.000 1.076 1829 E CA 0.129 56.449 56.400 -0.133 0.000 0.870 1829 E CB 0.941 30.586 29.700 -0.092 0.000 1.093 1829 E HN 0.950 nan 8.360 nan 0.000 0.411 1830 A N 3.881 126.574 122.820 -0.212 0.000 2.574 1830 A HA 0.540 4.860 4.320 0.001 0.000 0.297 1830 A C -2.748 174.714 177.584 -0.203 0.000 1.062 1830 A CA -1.614 50.270 52.037 -0.255 0.000 0.686 1830 A CB 1.081 19.822 19.000 -0.431 0.000 1.285 1830 A HN 0.245 nan 8.150 nan 0.000 0.403 1831 P HA 0.268 nan 4.420 nan 0.000 0.262 1831 P C -0.644 176.534 177.300 -0.203 0.000 1.199 1831 P CA 0.141 63.125 63.100 -0.193 0.000 0.763 1831 P CB 0.549 32.112 31.700 -0.228 0.000 0.790 1832 V N 5.431 125.252 119.914 -0.155 0.000 2.333 1832 V HA 0.262 4.383 4.120 0.001 0.000 0.274 1832 V C 0.545 176.565 176.094 -0.124 0.000 1.028 1832 V CA -0.484 61.740 62.300 -0.126 0.000 0.851 1832 V CB 1.138 32.910 31.823 -0.086 0.000 1.000 1832 V HN 0.381 nan 8.190 nan 0.000 0.456 1833 V N 1.805 121.631 119.914 -0.147 0.000 2.715 1833 V HA 0.695 4.815 4.120 0.001 0.000 0.310 1833 V C 0.275 176.363 176.094 -0.009 0.000 1.054 1833 V CA -0.554 61.680 62.300 -0.111 0.000 0.928 1833 V CB 1.648 33.286 31.823 -0.308 0.000 1.007 1833 V HN 0.713 nan 8.190 nan 0.000 0.437 1834 T N 1.623 116.222 114.554 0.076 0.000 2.795 1834 T HA 0.097 4.447 4.350 0.001 0.000 0.314 1834 T C 1.208 175.988 174.700 0.133 0.000 1.069 1834 T CA 0.155 62.315 62.100 0.100 0.000 1.071 1834 T CB 0.435 69.388 68.868 0.142 0.000 0.988 1834 T HN 0.914 nan 8.240 nan 0.000 0.543 1835 R N 0.889 121.466 120.500 0.127 0.000 2.189 1835 R HA -0.049 4.291 4.340 0.001 0.000 0.223 1835 R C 1.583 177.912 176.300 0.048 0.000 1.092 1835 R CA 1.008 57.178 56.100 0.117 0.000 0.989 1835 R CB -0.216 30.188 30.300 0.174 0.000 0.876 1835 R HN 0.668 nan 8.270 nan 0.000 0.457 1836 E N -0.804 119.463 120.200 0.112 0.000 2.409 1836 E HA -0.201 4.149 4.350 0.001 0.000 0.198 1836 E C 1.322 177.915 176.600 -0.012 0.000 1.024 1836 E CA 0.506 56.988 56.400 0.136 0.000 0.861 1836 E CB -0.256 29.615 29.700 0.285 0.000 0.788 1836 E HN 0.435 nan 8.360 nan 0.000 0.521 1837 W N 0.976 121.999 121.300 -0.462 0.000 2.407 1837 W HA -0.147 4.513 4.660 0.000 0.000 0.305 1837 W C 1.907 178.130 176.519 -0.495 0.000 1.196 1837 W CA 1.004 57.746 57.345 -1.005 0.000 1.311 1837 W CB -0.326 28.611 29.460 -0.871 0.000 1.135 1837 W HN -0.182 nan 8.180 nan 0.000 0.514 1838 V N 1.748 121.404 119.914 -0.430 0.000 2.490 1838 V HA -0.305 3.815 4.120 0.001 0.000 0.250 1838 V C 2.214 178.040 176.094 -0.446 0.000 1.061 1838 V CA 1.931 63.907 62.300 -0.540 0.000 1.064 1838 V CB -0.955 30.659 31.823 -0.349 0.000 0.670 1838 V HN 0.253 nan 8.190 nan 0.000 0.461 1839 L N -0.470 120.508 121.223 -0.409 0.000 2.095 1839 L HA -0.060 4.280 4.340 0.001 0.000 0.204 1839 L C 2.198 179.074 176.870 0.010 0.000 1.080 1839 L CA 1.264 55.842 54.840 -0.437 0.000 0.759 1839 L CB -0.688 41.180 42.059 -0.318 0.000 0.914 1839 L HN 0.276 nan 8.230 nan 0.000 0.439 1840 D N -0.415 119.972 120.400 -0.022 0.000 2.194 1840 D HA -0.084 4.556 4.640 0.001 0.000 0.204 1840 D C 2.406 178.704 176.300 -0.003 0.000 0.964 1840 D CA 0.834 54.884 54.000 0.084 0.000 0.846 1840 D CB 0.075 40.991 40.800 0.193 0.000 0.962 1840 D HN 0.068 nan 8.370 nan 0.000 0.490 1841 S N -0.071 115.509 115.700 -0.199 0.000 2.345 1841 S HA -0.088 4.382 4.470 0.001 0.000 0.220 1841 S C 2.298 176.791 174.600 -0.180 0.000 1.031 1841 S CA 0.605 58.661 58.200 -0.241 0.000 0.996 1841 S CB -0.192 62.762 63.200 -0.410 0.000 0.882 1841 S HN 0.066 nan 8.310 nan 0.000 0.445 1842 V N 2.177 122.022 119.914 -0.114 0.000 2.295 1842 V HA -0.202 3.918 4.120 0.001 0.000 0.246 1842 V C 2.664 178.822 176.094 0.107 0.000 1.049 1842 V CA 1.739 64.037 62.300 -0.003 0.000 1.024 1842 V CB -1.256 30.592 31.823 0.041 0.000 0.648 1842 V HN 0.536 nan 8.190 nan 0.000 0.447 1843 A N -0.542 122.395 122.820 0.196 0.000 1.940 1843 A HA -0.166 4.154 4.320 0.001 0.000 0.219 1843 A C 2.121 179.783 177.584 0.131 0.000 1.176 1843 A CA 1.880 54.023 52.037 0.177 0.000 0.631 1843 A CB -0.491 18.696 19.000 0.313 0.000 0.814 1843 A HN 0.531 nan 8.150 nan 0.000 0.446 1844 L N -3.168 118.125 121.223 0.117 0.000 2.567 1844 L HA 0.126 4.467 4.340 0.001 0.000 0.225 1844 L C 0.621 177.549 176.870 0.097 0.000 1.119 1844 L CA -0.249 54.661 54.840 0.116 0.000 0.871 1844 L CB -0.102 42.026 42.059 0.115 0.000 1.036 1844 L HN 0.462 nan 8.230 nan 0.000 0.459 1845 Y N 1.761 122.005 120.300 -0.093 0.000 2.968 1845 Y HA -0.346 4.204 4.550 0.000 0.000 0.215 1845 Y C 0.329 176.140 175.900 -0.149 0.000 1.150 1845 Y CA 0.572 58.571 58.100 -0.168 0.000 1.044 1845 Y CB -1.273 37.076 38.460 -0.185 0.000 1.216 1845 Y HN 0.362 nan 8.280 nan 0.000 0.537 1846 Q N -0.477 119.179 119.800 -0.240 0.000 2.387 1846 Q HA 0.450 4.791 4.340 0.001 0.000 0.273 1846 Q C -0.710 175.132 176.000 -0.264 0.000 1.089 1846 Q CA -0.899 54.773 55.803 -0.217 0.000 0.824 1846 Q CB 2.286 30.989 28.738 -0.059 0.000 1.367 1846 Q HN 0.356 nan 8.270 nan 0.000 0.443 1847 C N 2.716 121.900 119.300 -0.193 0.000 2.464 1847 C HA 0.197 4.658 4.460 0.001 0.000 0.370 1847 C C -0.256 174.788 174.990 0.090 0.000 1.267 1847 C CA -0.296 58.694 59.018 -0.046 0.000 1.781 1847 C CB -0.506 27.242 27.740 0.013 0.000 2.431 1847 C HN 0.558 nan 8.230 nan 0.000 0.556 1848 Q N 4.341 124.246 119.800 0.177 0.000 2.259 1848 Q HA 0.267 4.608 4.340 0.001 0.000 0.249 1848 Q C 0.219 176.488 176.000 0.448 0.000 0.914 1848 Q CA 0.020 56.005 55.803 0.304 0.000 0.904 1848 Q CB 1.126 30.074 28.738 0.351 0.000 1.213 1848 Q HN 0.748 nan 8.270 nan 0.000 0.428 1849 E N 2.043 122.424 120.200 0.303 0.000 2.392 1849 E HA 0.032 4.382 4.350 0.001 0.000 0.264 1849 E C -0.091 176.644 176.600 0.226 0.000 1.024 1849 E CA -0.155 56.369 56.400 0.207 0.000 0.903 1849 E CB 0.613 30.379 29.700 0.110 0.000 0.963 1849 E HN 0.476 nan 8.360 nan 0.000 0.432 1850 L N 2.076 123.329 121.223 0.050 0.000 2.912 1850 L HA 0.030 4.371 4.340 0.001 0.000 0.246 1850 L C 0.815 177.678 176.870 -0.012 0.000 1.371 1850 L CA 0.004 54.798 54.840 -0.076 0.000 1.196 1850 L CB -0.946 40.954 42.059 -0.264 0.000 1.596 1850 L HN 0.551 nan 8.230 nan 0.000 0.429 1851 D N 0.276 120.710 120.400 0.057 0.000 2.584 1851 D HA -0.098 4.542 4.640 0.001 0.000 0.254 1851 D C 2.136 178.409 176.300 -0.045 0.000 1.085 1851 D CA 1.497 55.495 54.000 -0.002 0.000 0.971 1851 D CB 0.299 41.101 40.800 0.003 0.000 1.103 1851 D HN 0.272 nan 8.370 nan 0.000 0.453 1852 T N -2.029 112.446 114.554 -0.131 0.000 3.023 1852 T HA -0.070 4.280 4.350 0.001 0.000 0.266 1852 T C 1.659 176.201 174.700 -0.263 0.000 1.093 1852 T CA 0.758 62.710 62.100 -0.247 0.000 1.129 1852 T CB -0.655 67.990 68.868 -0.372 0.000 0.899 1852 T HN 0.208 nan 8.240 nan 0.000 0.491 1853 Y N 0.695 121.004 120.300 0.016 0.000 2.519 1853 Y HA 0.410 4.960 4.550 0.001 0.000 0.287 1853 Y C 1.209 177.075 175.900 -0.056 0.000 1.128 1853 Y CA -0.666 57.439 58.100 0.008 0.000 1.282 1853 Y CB -0.148 38.343 38.460 0.052 0.000 1.027 1853 Y HN 0.173 nan 8.280 nan 0.000 0.551 1854 L N 3.287 124.532 121.223 0.037 0.000 2.600 1854 L HA 0.063 4.403 4.340 0.001 0.000 0.278 1854 L C -0.205 176.652 176.870 -0.022 0.000 1.139 1854 L CA -0.117 54.706 54.840 -0.028 0.000 0.933 1854 L CB -0.279 41.748 42.059 -0.054 0.000 1.266 1854 L HN 0.146 nan 8.230 nan 0.000 0.471 1855 I N 4.910 125.461 120.570 -0.032 0.000 2.533 1855 I HA 0.229 4.399 4.170 0.001 0.000 0.284 1855 I C -1.979 174.110 176.117 -0.046 0.000 1.109 1855 I CA -2.066 59.205 61.300 -0.048 0.000 1.412 1855 I CB -0.239 37.698 38.000 -0.105 0.000 1.396 1855 I HN 0.373 nan 8.210 nan 0.000 0.543 1856 P HA 0.006 nan 4.420 nan 0.000 0.265 1856 P C -0.831 176.525 177.300 0.094 0.000 1.187 1856 P CA 0.194 63.333 63.100 0.064 0.000 0.766 1856 P CB 0.418 32.192 31.700 0.123 0.000 0.820 1857 Q N 1.930 121.769 119.800 0.065 0.000 2.337 1857 Q HA 0.428 4.768 4.340 0.001 0.000 0.266 1857 Q C -0.026 176.014 176.000 0.066 0.000 1.023 1857 Q CA -0.748 55.093 55.803 0.063 0.000 0.829 1857 Q CB 1.741 30.483 28.738 0.007 0.000 1.306 1857 Q HN 0.433 nan 8.270 nan 0.000 0.449 1858 I N 4.034 124.653 120.570 0.081 0.000 2.533 1858 I HA 0.078 4.248 4.170 0.001 0.000 0.284 1858 I C -1.562 174.568 176.117 0.021 0.000 1.109 1858 I CA -1.300 60.028 61.300 0.046 0.000 1.412 1858 I CB 0.028 38.055 38.000 0.046 0.000 1.396 1858 I HN 0.283 nan 8.210 nan 0.000 0.543 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1859 P CB 0.000 31.699 31.700 -0.002 0.000 0.726