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_B DATA FIRST_RESID 1648 DATA SEQUENCE KRMSMVVSGL TPEEFMLVYK FARKHHITLT NLITEETTHV VMKTDAXFVC DATA SEQUENCE ERTLKYFLGI AGGKWVVSYF WVTQSIKERK MLNEHDFEVR GDVVNGRNHQ DATA SEQUENCE GPKRARESQD RKIFRGLEIC CYGPFTNMPT DQLEWMVQLC GASVVKELSS DATA SEQUENCE FTLGTGVHPI VVVQPDAWTX XXGFHAIGQM CEAPVVTREW VLDSVALYQC DATA SEQUENCE QELDTYLIPQ IP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1648 K HA 0.000 nan 4.320 nan 0.000 0.191 1648 K C 0.000 176.626 176.600 0.044 0.000 0.988 1648 K CA 0.000 56.312 56.287 0.041 0.000 0.838 1648 K CB 0.000 32.519 32.500 0.031 0.000 1.064 1649 R N 0.746 121.281 120.500 0.058 0.000 2.651 1649 R HA 0.423 4.763 4.340 0.000 0.000 0.278 1649 R C -1.344 175.005 176.300 0.082 0.000 1.010 1649 R CA -0.681 55.456 56.100 0.062 0.000 0.896 1649 R CB 2.045 32.385 30.300 0.066 0.000 1.211 1649 R HN 0.047 nan 8.270 nan 0.000 0.456 1650 M N 2.155 121.798 119.600 0.071 0.000 2.016 1650 M HA 0.284 4.764 4.480 0.000 0.000 0.315 1650 M C -1.123 175.230 176.300 0.088 0.000 0.930 1650 M CA -0.173 55.177 55.300 0.082 0.000 0.899 1650 M CB 1.193 33.800 32.600 0.011 0.000 1.401 1650 M HN 0.377 nan 8.290 nan 0.000 0.386 1651 S N 4.627 120.405 115.700 0.129 0.000 2.525 1651 S HA 0.626 5.096 4.470 0.000 0.000 0.278 1651 S C -0.359 174.342 174.600 0.168 0.000 1.234 1651 S CA -0.423 57.856 58.200 0.132 0.000 1.058 1651 S CB 1.119 64.396 63.200 0.128 0.000 0.983 1651 S HN 0.708 nan 8.310 nan 0.000 0.495 1652 M N 2.785 122.481 119.600 0.160 0.000 2.535 1652 M HA 0.589 5.069 4.480 0.000 0.000 0.314 1652 M C -1.207 175.214 176.300 0.201 0.000 1.153 1652 M CA -0.722 54.694 55.300 0.192 0.000 0.924 1652 M CB 2.104 34.817 32.600 0.188 0.000 1.710 1652 M HN 0.403 nan 8.290 nan 0.000 0.451 1653 V N 3.224 123.264 119.914 0.210 0.000 2.733 1653 V HA 0.490 4.610 4.120 0.000 0.000 0.306 1653 V C -1.096 175.128 176.094 0.217 0.000 1.084 1653 V CA -0.598 61.831 62.300 0.215 0.000 0.905 1653 V CB 2.526 34.456 31.823 0.179 0.000 1.010 1653 V HN 0.649 nan 8.190 nan 0.000 0.424 1654 V N 4.916 124.986 119.914 0.260 0.000 2.743 1654 V HA 0.716 4.836 4.120 0.000 0.000 0.301 1654 V C 0.247 176.434 176.094 0.155 0.000 1.057 1654 V CA 0.123 62.566 62.300 0.238 0.000 1.006 1654 V CB 1.997 34.043 31.823 0.372 0.000 1.024 1654 V HN 0.938 nan 8.190 nan 0.000 0.473 1655 S N 1.694 117.456 115.700 0.104 0.000 2.572 1655 S HA 0.609 5.079 4.470 0.000 0.000 0.274 1655 S C 0.171 174.777 174.600 0.011 0.000 1.150 1655 S CA 0.226 58.461 58.200 0.058 0.000 0.944 1655 S CB 1.238 64.481 63.200 0.071 0.000 1.071 1655 S HN 1.864 nan 8.310 nan 0.000 0.479 1656 G N 3.343 112.138 108.800 -0.009 0.000 2.272 1656 G HA2 -0.168 3.792 3.960 0.000 0.000 0.280 1656 G HA3 -0.168 3.792 3.960 0.000 0.000 0.280 1656 G C -0.427 174.430 174.900 -0.073 0.000 1.067 1656 G CA 0.285 45.365 45.100 -0.034 0.000 0.902 1656 G HN 0.686 nan 8.290 nan 0.000 0.500 1657 L N 1.271 122.445 121.223 -0.081 0.000 2.313 1657 L HA 0.453 4.794 4.340 0.000 0.000 0.283 1657 L C 1.248 178.072 176.870 -0.076 0.000 1.013 1657 L CA -0.576 54.180 54.840 -0.139 0.000 0.816 1657 L CB 1.690 43.646 42.059 -0.172 0.000 1.236 1657 L HN 0.392 nan 8.230 nan 0.000 0.419 1658 T N -0.041 114.466 114.554 -0.078 0.000 2.946 1658 T HA 0.054 4.405 4.350 0.000 0.000 0.311 1658 T C -1.560 173.138 174.700 -0.003 0.000 1.063 1658 T CA -1.194 60.883 62.100 -0.039 0.000 1.139 1658 T CB 0.405 69.255 68.868 -0.030 0.000 0.994 1658 T HN 0.439 nan 8.240 nan 0.000 0.547 1659 P HA -0.237 nan 4.420 nan 0.000 0.218 1659 P C 1.428 178.780 177.300 0.087 0.000 1.150 1659 P CA 1.420 64.542 63.100 0.036 0.000 0.841 1659 P CB 0.100 31.798 31.700 -0.003 0.000 0.784 1660 E N 0.415 120.643 120.200 0.047 0.000 2.152 1660 E HA -0.149 4.202 4.350 0.000 0.000 0.192 1660 E C 1.828 178.460 176.600 0.054 0.000 0.983 1660 E CA 0.945 57.373 56.400 0.047 0.000 0.818 1660 E CB -0.743 28.973 29.700 0.026 0.000 0.758 1660 E HN 0.435 nan 8.360 nan 0.000 0.467 1661 E N 0.228 120.442 120.200 0.024 0.000 2.112 1661 E HA -0.068 4.282 4.350 0.000 0.000 0.190 1661 E C 1.785 178.394 176.600 0.015 0.000 0.979 1661 E CA 0.417 56.802 56.400 -0.024 0.000 0.814 1661 E CB -0.250 29.299 29.700 -0.252 0.000 0.762 1661 E HN 0.152 nan 8.360 nan 0.000 0.460 1662 F N 1.643 121.548 119.950 -0.075 0.000 2.161 1662 F HA -0.239 4.288 4.527 -0.001 0.000 0.300 1662 F C 2.126 177.974 175.800 0.080 0.000 1.089 1662 F CA 1.202 59.198 58.000 -0.007 0.000 1.282 1662 F CB -0.040 38.951 39.000 -0.015 0.000 1.010 1662 F HN -0.049 nan 8.300 nan 0.000 0.485 1663 M N 0.094 119.763 119.600 0.115 0.000 2.226 1663 M HA -0.314 4.166 4.480 0.000 0.000 0.257 1663 M C 2.357 178.686 176.300 0.049 0.000 1.070 1663 M CA 2.113 57.459 55.300 0.076 0.000 1.087 1663 M CB -1.427 31.226 32.600 0.087 0.000 1.278 1663 M HN 0.245 nan 8.290 nan 0.000 0.426 1664 L N -0.614 120.636 121.223 0.045 0.000 2.191 1664 L HA -0.185 4.155 4.340 0.000 0.000 0.212 1664 L C 2.361 179.251 176.870 0.033 0.000 1.103 1664 L CA 0.564 55.428 54.840 0.040 0.000 0.769 1664 L CB -0.702 41.378 42.059 0.036 0.000 0.908 1664 L HN 0.132 nan 8.230 nan 0.000 0.438 1665 V N -1.252 118.657 119.914 -0.008 0.000 2.323 1665 V HA -0.302 3.818 4.120 0.000 0.000 0.244 1665 V C 2.188 178.246 176.094 -0.060 0.000 1.041 1665 V CA 1.665 63.963 62.300 -0.004 0.000 1.025 1665 V CB -0.749 31.037 31.823 -0.062 0.000 0.656 1665 V HN 0.396 nan 8.190 nan 0.000 0.451 1666 Y N 1.614 121.684 120.300 -0.383 0.000 2.030 1666 Y HA -0.308 4.242 4.550 -0.000 0.000 0.274 1666 Y C 2.719 178.545 175.900 -0.123 0.000 1.153 1666 Y CA 2.464 60.383 58.100 -0.302 0.000 1.115 1666 Y CB -0.431 37.831 38.460 -0.329 0.000 0.969 1666 Y HN 0.062 nan 8.280 nan 0.000 0.488 1667 K N -0.565 119.772 120.400 -0.105 0.000 2.127 1667 K HA -0.276 4.044 4.320 0.000 0.000 0.208 1667 K C 2.195 178.676 176.600 -0.198 0.000 1.047 1667 K CA 1.992 58.178 56.287 -0.168 0.000 0.927 1667 K CB -0.704 31.802 32.500 0.010 0.000 0.716 1667 K HN 0.457 nan 8.250 nan 0.000 0.450 1668 F N 0.951 120.753 119.950 -0.247 0.000 2.146 1668 F HA -0.110 4.417 4.527 0.000 0.000 0.298 1668 F C 2.021 177.690 175.800 -0.218 0.000 1.096 1668 F CA 1.437 59.296 58.000 -0.234 0.000 1.275 1668 F CB -0.390 38.498 39.000 -0.186 0.000 1.008 1668 F HN 0.062 nan 8.300 nan 0.000 0.480 1669 A N 0.528 123.207 122.820 -0.235 0.000 1.929 1669 A HA -0.105 4.215 4.320 0.000 0.000 0.216 1669 A C 2.395 179.769 177.584 -0.351 0.000 1.176 1669 A CA 1.081 52.956 52.037 -0.270 0.000 0.628 1669 A CB -0.666 18.263 19.000 -0.119 0.000 0.816 1669 A HN 0.310 nan 8.150 nan 0.000 0.444 1670 R N -0.092 120.132 120.500 -0.459 0.000 2.096 1670 R HA -0.085 4.255 4.340 0.000 0.000 0.235 1670 R C 2.066 178.112 176.300 -0.424 0.000 1.127 1670 R CA 1.288 57.119 56.100 -0.448 0.000 0.968 1670 R CB -0.320 29.600 30.300 -0.633 0.000 0.861 1670 R HN 0.411 nan 8.270 nan 0.000 0.440 1671 K N -0.178 119.905 120.400 -0.528 0.000 2.063 1671 K HA -0.143 4.178 4.320 0.000 0.000 0.208 1671 K C 1.145 177.237 176.600 -0.847 0.000 1.048 1671 K CA 1.211 57.093 56.287 -0.674 0.000 0.928 1671 K CB -0.043 31.960 32.500 -0.828 0.000 0.713 1671 K HN 0.362 nan 8.250 nan 0.000 0.442 1672 H N -1.120 117.599 119.070 -0.585 0.000 2.542 1672 H HA 0.099 4.656 4.556 0.001 0.000 0.283 1672 H C -0.072 175.008 175.328 -0.413 0.000 1.059 1672 H CA 0.041 55.744 56.048 -0.575 0.000 1.162 1672 H CB 0.311 29.706 29.762 -0.613 0.000 1.539 1672 H HN 0.315 nan 8.280 nan 0.000 0.543 1673 H N -1.393 117.598 119.070 -0.132 0.000 3.631 1673 H HA -0.165 4.391 4.556 -0.000 0.000 0.202 1673 H C 0.539 175.823 175.328 -0.074 0.000 1.029 1673 H CA 0.900 56.891 56.048 -0.094 0.000 1.208 1673 H CB -2.013 27.711 29.762 -0.063 0.000 1.124 1673 H HN 0.344 nan 8.280 nan 0.000 0.329 1674 I N 2.492 123.061 120.570 -0.002 0.000 2.556 1674 I HA 0.019 4.190 4.170 0.000 0.000 0.284 1674 I C 0.917 177.044 176.117 0.016 0.000 1.114 1674 I CA 0.504 61.805 61.300 0.003 0.000 1.418 1674 I CB 0.654 38.644 38.000 -0.018 0.000 1.394 1674 I HN -0.051 nan 8.210 nan 0.000 0.552 1675 T N 7.545 122.126 114.554 0.045 0.000 2.799 1675 T HA 0.244 4.594 4.350 0.000 0.000 0.296 1675 T C -0.272 174.485 174.700 0.095 0.000 0.947 1675 T CA -0.151 61.989 62.100 0.066 0.000 1.141 1675 T CB 0.342 69.253 68.868 0.071 0.000 0.891 1675 T HN 0.210 nan 8.240 nan 0.000 0.533 1676 L N 4.725 126.015 121.223 0.112 0.000 2.305 1676 L HA 0.597 4.938 4.340 0.000 0.000 0.284 1676 L C 0.184 177.171 176.870 0.195 0.000 1.013 1676 L CA -0.128 54.812 54.840 0.165 0.000 0.819 1676 L CB 1.550 43.710 42.059 0.168 0.000 1.227 1676 L HN 0.644 nan 8.230 nan 0.000 0.417 1677 T N 2.273 116.945 114.554 0.196 0.000 2.918 1677 T HA 0.319 4.669 4.350 0.000 0.000 0.286 1677 T C 0.887 175.706 174.700 0.199 0.000 1.026 1677 T CA -0.382 61.824 62.100 0.176 0.000 1.031 1677 T CB 0.926 69.876 68.868 0.136 0.000 1.046 1677 T HN 0.753 nan 8.240 nan 0.000 0.479 1678 N N 3.702 122.490 118.700 0.147 0.000 2.412 1678 N HA 0.139 4.879 4.740 0.000 0.000 0.184 1678 N C 0.014 175.561 175.510 0.062 0.000 1.101 1678 N CA 0.189 53.292 53.050 0.088 0.000 0.881 1678 N CB -0.184 38.314 38.487 0.019 0.000 0.969 1678 N HN 0.562 nan 8.380 nan 0.000 0.459 1679 L N 0.387 121.661 121.223 0.085 0.000 2.424 1679 L HA 0.465 4.805 4.340 0.000 0.000 0.258 1679 L C -0.810 176.131 176.870 0.119 0.000 0.995 1679 L CA -1.074 53.819 54.840 0.088 0.000 0.821 1679 L CB 2.999 45.094 42.059 0.060 0.000 1.383 1679 L HN -0.058 nan 8.230 nan 0.000 0.410 1680 I N 1.266 121.926 120.570 0.149 0.000 2.556 1680 I HA 0.264 4.435 4.170 0.000 0.000 0.284 1680 I C -0.197 176.067 176.117 0.246 0.000 1.114 1680 I CA 0.612 62.028 61.300 0.192 0.000 1.418 1680 I CB 0.853 38.975 38.000 0.202 0.000 1.394 1680 I HN 0.639 nan 8.210 nan 0.000 0.552 1681 T N 3.949 118.646 114.554 0.239 0.000 2.883 1681 T HA 0.317 4.667 4.350 0.000 0.000 0.284 1681 T C 0.684 175.601 174.700 0.361 0.000 1.041 1681 T CA -0.630 61.624 62.100 0.257 0.000 1.007 1681 T CB 1.340 70.290 68.868 0.137 0.000 1.220 1681 T HN 0.570 nan 8.240 nan 0.000 0.552 1682 E N 0.289 120.698 120.200 0.350 0.000 2.204 1682 E HA -0.074 4.276 4.350 0.000 0.000 0.194 1682 E C 1.594 178.293 176.600 0.164 0.000 0.989 1682 E CA 0.892 57.473 56.400 0.301 0.000 0.824 1682 E CB 0.010 29.878 29.700 0.280 0.000 0.756 1682 E HN 0.629 nan 8.360 nan 0.000 0.477 1683 E N 0.100 120.383 120.200 0.138 0.000 2.435 1683 E HA 0.027 4.378 4.350 0.000 0.000 0.195 1683 E C -0.011 176.657 176.600 0.113 0.000 1.029 1683 E CA 0.191 56.654 56.400 0.106 0.000 0.865 1683 E CB 0.367 30.120 29.700 0.088 0.000 0.833 1683 E HN 0.005 nan 8.360 nan 0.000 0.510 1684 T N 0.287 114.919 114.554 0.130 0.000 2.928 1684 T HA 0.006 4.356 4.350 0.000 0.000 0.305 1684 T C 1.259 176.031 174.700 0.121 0.000 1.035 1684 T CA 0.683 62.864 62.100 0.135 0.000 1.145 1684 T CB 1.078 70.033 68.868 0.144 0.000 0.963 1684 T HN 0.271 nan 8.240 nan 0.000 0.545 1685 T N 0.005 114.659 114.554 0.166 0.000 2.964 1685 T HA 0.197 4.548 4.350 0.000 0.000 0.249 1685 T C 0.235 175.000 174.700 0.109 0.000 1.000 1685 T CA 0.001 62.205 62.100 0.172 0.000 0.992 1685 T CB 0.097 69.134 68.868 0.281 0.000 1.087 1685 T HN 0.574 nan 8.240 nan 0.000 0.489 1686 H N -0.068 119.061 119.070 0.098 0.000 2.637 1686 H HA 0.732 5.289 4.556 0.000 0.000 0.363 1686 H C -1.359 174.021 175.328 0.086 0.000 1.131 1686 H CA -0.730 55.369 56.048 0.085 0.000 1.183 1686 H CB 2.264 32.024 29.762 -0.003 0.000 1.637 1686 H HN 0.020 nan 8.280 nan 0.000 0.531 1687 V N 3.904 123.915 119.914 0.163 0.000 2.325 1687 V HA 0.193 4.313 4.120 0.000 0.000 0.280 1687 V C -0.379 175.805 176.094 0.149 0.000 1.016 1687 V CA -0.765 61.623 62.300 0.146 0.000 0.818 1687 V CB 1.334 33.218 31.823 0.101 0.000 1.019 1687 V HN 0.518 nan 8.190 nan 0.000 0.434 1688 V N 7.398 127.422 119.914 0.183 0.000 2.488 1688 V HA 0.504 4.624 4.120 0.000 0.000 0.277 1688 V C 0.243 176.436 176.094 0.165 0.000 1.046 1688 V CA 0.094 62.514 62.300 0.200 0.000 0.986 1688 V CB 0.995 32.987 31.823 0.283 0.000 0.989 1688 V HN 0.929 nan 8.190 nan 0.000 0.475 1689 M N 2.809 122.498 119.600 0.149 0.000 2.531 1689 M HA 0.685 5.165 4.480 0.000 0.000 0.286 1689 M C -0.928 175.444 176.300 0.120 0.000 1.232 1689 M CA -1.329 54.030 55.300 0.099 0.000 0.877 1689 M CB 1.971 34.605 32.600 0.057 0.000 1.726 1689 M HN 0.243 nan 8.290 nan 0.000 0.463 1690 K N 2.316 122.752 120.400 0.060 0.000 2.484 1690 K HA 0.385 4.705 4.320 0.000 0.000 0.280 1690 K C -0.518 176.179 176.600 0.162 0.000 1.013 1690 K CA 0.918 57.266 56.287 0.101 0.000 1.029 1690 K CB 0.412 32.920 32.500 0.013 0.000 0.902 1690 K HN 0.876 nan 8.250 nan 0.000 0.481 1691 T N -0.345 114.403 114.554 0.322 0.000 2.591 1691 T HA 0.393 4.743 4.350 0.000 0.000 0.274 1691 T C -0.313 174.686 174.700 0.499 0.000 0.945 1691 T CA -0.247 62.080 62.100 0.378 0.000 1.087 1691 T CB 0.905 70.053 68.868 0.466 0.000 1.416 1691 T HN 0.525 nan 8.240 nan 0.000 0.514 1692 D N -0.964 119.661 120.400 0.376 0.000 2.525 1692 D HA 0.479 5.119 4.640 0.000 0.000 0.231 1692 D C 0.806 177.064 176.300 -0.070 0.000 1.216 1692 D CA 0.387 54.515 54.000 0.215 0.000 0.813 1692 D CB -0.267 40.604 40.800 0.118 0.000 1.108 1692 D HN 1.251 nan 8.370 nan 0.000 0.524 1696 V N 1.673 121.708 119.914 0.202 0.000 2.357 1696 V HA 0.486 4.606 4.120 0.000 0.000 0.284 1696 V C 0.530 176.658 176.094 0.057 0.000 1.018 1696 V CA -0.959 61.398 62.300 0.096 0.000 0.841 1696 V CB 1.434 33.289 31.823 0.052 0.000 0.991 1696 V HN 0.656 nan 8.190 nan 0.000 0.437 1697 C N 3.744 123.018 119.300 -0.044 0.000 2.464 1697 C HA 0.656 5.116 4.460 0.000 0.000 0.398 1697 C C 1.189 176.043 174.990 -0.226 0.000 1.451 1697 C CA -0.456 58.480 59.018 -0.138 0.000 1.986 1697 C CB 1.341 28.926 27.740 -0.258 0.000 2.004 1697 C HN 0.831 nan 8.230 nan 0.000 0.530 1698 E N 0.430 120.476 120.200 -0.256 0.000 3.262 1698 E HA 0.255 4.605 4.350 0.000 0.000 0.485 1698 E C -0.059 176.334 176.600 -0.346 0.000 0.288 1698 E CA 0.230 56.502 56.400 -0.213 0.000 2.824 1698 E CB -0.045 29.584 29.700 -0.117 0.000 2.232 1698 E HN 0.670 nan 8.360 nan 0.000 0.424 1699 R N 0.606 120.947 120.500 -0.265 0.000 2.980 1699 R HA 0.093 4.433 4.340 0.000 0.000 0.211 1699 R C -1.313 174.966 176.300 -0.035 0.000 1.542 1699 R CA 0.072 56.025 56.100 -0.244 0.000 0.924 1699 R CB 0.026 30.290 30.300 -0.059 0.000 1.492 1699 R HN 0.489 nan 8.270 nan 0.000 0.436 1700 T N -1.141 113.400 114.554 -0.022 0.000 2.942 1700 T HA 0.268 4.618 4.350 0.000 0.000 0.289 1700 T C 1.124 175.983 174.700 0.265 0.000 1.044 1700 T CA -0.948 61.230 62.100 0.130 0.000 1.023 1700 T CB 1.734 70.650 68.868 0.080 0.000 1.123 1700 T HN 0.306 nan 8.240 nan 0.000 0.512 1701 L N 0.684 122.085 121.223 0.298 0.000 2.043 1701 L HA -0.047 4.293 4.340 0.000 0.000 0.212 1701 L C 2.433 179.452 176.870 0.248 0.000 1.075 1701 L CA 1.935 56.965 54.840 0.317 0.000 0.752 1701 L CB -0.705 41.471 42.059 0.195 0.000 0.891 1701 L HN 0.745 nan 8.230 nan 0.000 0.432 1702 K N -1.258 119.248 120.400 0.177 0.000 2.032 1702 K HA -0.247 4.073 4.320 0.000 0.000 0.209 1702 K C 2.056 178.728 176.600 0.120 0.000 1.048 1702 K CA 2.020 58.391 56.287 0.141 0.000 0.927 1702 K CB -0.716 31.858 32.500 0.124 0.000 0.712 1702 K HN 0.500 nan 8.250 nan 0.000 0.441 1703 Y N 0.185 120.452 120.300 -0.055 0.000 2.114 1703 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 1703 Y C 1.630 177.426 175.900 -0.173 0.000 1.165 1703 Y CA 1.644 59.640 58.100 -0.173 0.000 1.148 1703 Y CB -0.579 37.678 38.460 -0.338 0.000 0.972 1703 Y HN 0.048 nan 8.280 nan 0.000 0.504 1704 F N -0.417 119.442 119.950 -0.152 0.000 2.084 1704 F HA -0.227 4.300 4.527 0.000 0.000 0.296 1704 F C 2.313 177.956 175.800 -0.262 0.000 1.111 1704 F CA 1.404 59.238 58.000 -0.277 0.000 1.224 1704 F CB -0.555 38.371 39.000 -0.124 0.000 0.991 1704 F HN -0.005 nan 8.300 nan 0.000 0.471 1705 L N -0.406 120.824 121.223 0.011 0.000 2.046 1705 L HA -0.125 4.215 4.340 0.000 0.000 0.208 1705 L C 2.796 179.543 176.870 -0.206 0.000 1.077 1705 L CA 1.193 55.936 54.840 -0.162 0.000 0.747 1705 L CB -1.561 40.422 42.059 -0.126 0.000 0.896 1705 L HN 0.242 nan 8.230 nan 0.000 0.432 1706 G N 0.949 109.669 108.800 -0.134 0.000 2.628 1706 G HA2 -0.297 3.664 3.960 0.000 0.000 0.217 1706 G HA3 -0.297 3.664 3.960 0.000 0.000 0.217 1706 G C 1.538 176.302 174.900 -0.228 0.000 1.240 1706 G CA 1.227 46.243 45.100 -0.140 0.000 0.792 1706 G HN 0.273 nan 8.290 nan 0.000 0.593 1707 I N 1.592 121.988 120.570 -0.289 0.000 2.087 1707 I HA -0.308 3.862 4.170 0.000 0.000 0.240 1707 I C 3.378 179.312 176.117 -0.304 0.000 1.054 1707 I CA 1.391 62.495 61.300 -0.327 0.000 1.311 1707 I CB -0.465 37.310 38.000 -0.374 0.000 1.024 1707 I HN 0.286 nan 8.210 nan 0.000 0.402 1708 A N 0.832 123.513 122.820 -0.232 0.000 1.892 1708 A HA -0.213 4.107 4.320 0.000 0.000 0.218 1708 A C 2.321 179.753 177.584 -0.253 0.000 1.188 1708 A CA 2.210 54.133 52.037 -0.191 0.000 0.631 1708 A CB -1.518 17.345 19.000 -0.227 0.000 0.822 1708 A HN 0.532 nan 8.150 nan 0.000 0.447 1709 G N -1.988 106.631 108.800 -0.300 0.000 2.848 1709 G HA2 0.341 4.301 3.960 0.000 0.000 0.208 1709 G HA3 0.341 4.301 3.960 0.000 0.000 0.208 1709 G C 1.186 175.931 174.900 -0.259 0.000 1.152 1709 G CA 0.589 45.524 45.100 -0.276 0.000 0.789 1709 G HN 1.726 nan 8.290 nan 0.000 0.531 1710 G N 0.176 108.778 108.800 -0.331 0.000 2.198 1710 G HA2 -0.280 3.681 3.960 0.000 0.000 0.260 1710 G HA3 -0.280 3.681 3.960 0.000 0.000 0.260 1710 G C 0.582 175.247 174.900 -0.391 0.000 1.025 1710 G CA 0.367 45.226 45.100 -0.400 0.000 0.769 1710 G HN 0.496 nan 8.290 nan 0.000 0.507 1711 K N -1.221 118.986 120.400 -0.322 0.000 2.118 1711 K HA 0.287 4.607 4.320 0.000 0.000 0.240 1711 K C 0.178 176.539 176.600 -0.398 0.000 1.035 1711 K CA -0.763 55.361 56.287 -0.272 0.000 0.899 1711 K CB 0.488 32.903 32.500 -0.141 0.000 1.085 1711 K HN 0.222 nan 8.250 nan 0.000 0.498 1712 W N 1.103 122.175 121.300 -0.381 0.000 2.416 1712 W HA 0.178 4.838 4.660 0.000 0.000 0.318 1712 W C -0.289 176.066 176.519 -0.274 0.000 1.150 1712 W CA -0.533 56.552 57.345 -0.433 0.000 1.392 1712 W CB 0.532 29.512 29.460 -0.801 0.000 1.311 1712 W HN 0.014 nan 8.180 nan 0.000 0.436 1713 V N 6.165 126.074 119.914 -0.007 0.000 2.339 1713 V HA 0.256 4.376 4.120 0.000 0.000 0.261 1713 V C -0.024 176.123 176.094 0.087 0.000 1.058 1713 V CA -0.806 61.520 62.300 0.043 0.000 0.897 1713 V CB 0.010 31.850 31.823 0.027 0.000 1.052 1713 V HN 0.190 nan 8.190 nan 0.000 0.480 1714 V N 3.862 123.822 119.914 0.077 0.000 2.540 1714 V HA 0.500 4.620 4.120 0.000 0.000 0.302 1714 V C 0.519 176.630 176.094 0.029 0.000 1.035 1714 V CA -0.518 61.792 62.300 0.016 0.000 0.873 1714 V CB 2.084 33.833 31.823 -0.123 0.000 0.992 1714 V HN 0.918 nan 8.190 nan 0.000 0.428 1715 S N 3.768 119.441 115.700 -0.045 0.000 2.584 1715 S HA 0.098 4.569 4.470 0.000 0.000 0.270 1715 S C 0.968 175.678 174.600 0.183 0.000 1.346 1715 S CA 0.239 58.455 58.200 0.027 0.000 1.018 1715 S CB 0.268 63.322 63.200 -0.242 0.000 0.899 1715 S HN 0.797 nan 8.310 nan 0.000 0.542 1716 Y N 2.335 122.702 120.300 0.113 0.000 2.274 1716 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 1716 Y C 1.386 177.254 175.900 -0.052 0.000 1.145 1716 Y CA 1.325 59.433 58.100 0.013 0.000 1.203 1716 Y CB -0.331 38.086 38.460 -0.073 0.000 0.984 1716 Y HN 0.748 nan 8.280 nan 0.000 0.533 1717 F N -0.938 118.961 119.950 -0.084 0.000 2.449 1717 F HA -0.230 4.297 4.527 0.001 0.000 0.299 1717 F C 1.925 177.493 175.800 -0.387 0.000 1.092 1717 F CA 1.429 59.369 58.000 -0.101 0.000 1.446 1717 F CB -0.688 38.555 39.000 0.404 0.000 1.084 1717 F HN 0.349 nan 8.300 nan 0.000 0.567 1718 W N 0.153 121.023 121.300 -0.717 0.000 2.388 1718 W HA -0.128 4.532 4.660 -0.000 0.000 0.294 1718 W C 1.873 177.856 176.519 -0.893 0.000 1.212 1718 W CA 1.460 57.991 57.345 -1.356 0.000 1.271 1718 W CB -0.468 28.422 29.460 -0.950 0.000 1.126 1718 W HN -0.191 nan 8.180 nan 0.000 0.535 1719 V N 0.576 119.912 119.914 -0.963 0.000 2.379 1719 V HA -0.275 3.845 4.120 0.000 0.000 0.245 1719 V C 2.236 177.657 176.094 -1.122 0.000 1.044 1719 V CA 2.399 63.839 62.300 -1.433 0.000 1.036 1719 V CB -1.418 29.829 31.823 -0.959 0.000 0.664 1719 V HN 0.186 nan 8.190 nan 0.000 0.453 1720 T N -0.492 113.529 114.554 -0.888 0.000 2.614 1720 T HA -0.293 4.057 4.350 0.000 0.000 0.263 1720 T C 1.953 176.424 174.700 -0.382 0.000 1.055 1720 T CA 1.901 63.637 62.100 -0.607 0.000 1.162 1720 T CB -0.342 68.164 68.868 -0.603 0.000 0.863 1720 T HN 0.331 nan 8.240 nan 0.000 0.414 1721 Q N 0.770 120.414 119.800 -0.261 0.000 2.234 1721 Q HA -0.044 4.296 4.340 0.000 0.000 0.206 1721 Q C 2.379 178.269 176.000 -0.184 0.000 0.980 1721 Q CA 1.220 56.973 55.803 -0.082 0.000 0.869 1721 Q CB -0.412 28.452 28.738 0.209 0.000 0.912 1721 Q HN 0.378 nan 8.270 nan 0.000 0.436 1722 S N -0.884 114.559 115.700 -0.427 0.000 2.414 1722 S HA 0.039 4.509 4.470 0.000 0.000 0.227 1722 S C 1.612 176.082 174.600 -0.216 0.000 1.022 1722 S CA 0.690 58.667 58.200 -0.372 0.000 0.958 1722 S CB -0.031 62.783 63.200 -0.644 0.000 0.797 1722 S HN 0.384 nan 8.310 nan 0.000 0.493 1723 I N 1.291 121.684 120.570 -0.296 0.000 2.500 1723 I HA -0.094 4.076 4.170 0.000 0.000 0.252 1723 I C 2.304 178.357 176.117 -0.107 0.000 1.142 1723 I CA 0.960 62.166 61.300 -0.157 0.000 1.451 1723 I CB -0.117 37.761 38.000 -0.204 0.000 1.093 1723 I HN 0.191 nan 8.210 nan 0.000 0.430 1724 K N 1.090 121.419 120.400 -0.119 0.000 2.155 1724 K HA -0.147 4.173 4.320 0.000 0.000 0.203 1724 K C 1.515 178.094 176.600 -0.034 0.000 1.052 1724 K CA 1.092 57.342 56.287 -0.061 0.000 0.948 1724 K CB 0.200 32.675 32.500 -0.041 0.000 0.728 1724 K HN 0.179 nan 8.250 nan 0.000 0.448 1725 E N -0.655 119.522 120.200 -0.038 0.000 3.553 1725 E HA 0.186 4.536 4.350 0.000 0.000 0.546 1725 E C 1.067 177.657 176.600 -0.017 0.000 0.242 1725 E CA 0.166 56.557 56.400 -0.016 0.000 3.197 1725 E CB 0.408 30.106 29.700 -0.005 0.000 2.344 1725 E HN -0.026 nan 8.360 nan 0.000 0.359 1726 R N -1.176 119.319 120.500 -0.009 0.000 2.688 1726 R HA 0.184 4.524 4.340 0.000 0.000 0.236 1726 R C -0.404 175.905 176.300 0.014 0.000 0.981 1726 R CA -0.035 56.066 56.100 0.002 0.000 1.139 1726 R CB 0.452 30.751 30.300 -0.001 0.000 1.677 1726 R HN 0.120 nan 8.270 nan 0.000 0.554 1727 K N 1.711 122.109 120.400 -0.003 0.000 2.098 1727 K HA 0.249 4.569 4.320 0.000 0.000 0.257 1727 K C 0.435 177.001 176.600 -0.055 0.000 0.999 1727 K CA -0.433 55.842 56.287 -0.020 0.000 0.924 1727 K CB 0.891 33.383 32.500 -0.014 0.000 1.028 1727 K HN 0.064 nan 8.250 nan 0.000 0.466 1728 M N 1.901 121.420 119.600 -0.136 0.000 2.341 1728 M HA 0.235 4.715 4.480 0.000 0.000 0.336 1728 M C -0.299 175.987 176.300 -0.022 0.000 1.489 1728 M CA 0.055 55.251 55.300 -0.174 0.000 1.278 1728 M CB -0.210 32.161 32.600 -0.382 0.000 1.657 1728 M HN 0.211 nan 8.290 nan 0.000 0.455 1729 L N 3.306 124.531 121.223 0.004 0.000 2.473 1729 L HA 0.133 4.474 4.340 0.000 0.000 0.265 1729 L C 0.796 177.895 176.870 0.381 0.000 1.243 1729 L CA -0.379 54.571 54.840 0.183 0.000 0.822 1729 L CB 0.159 42.384 42.059 0.277 0.000 1.101 1729 L HN 0.845 nan 8.230 nan 0.000 0.507 1730 N N 0.308 119.192 118.700 0.307 0.000 2.514 1730 N HA 0.027 4.768 4.740 0.000 0.000 0.277 1730 N C 0.001 175.667 175.510 0.261 0.000 1.126 1730 N CA -0.442 52.739 53.050 0.217 0.000 0.978 1730 N CB 1.216 39.728 38.487 0.042 0.000 1.106 1730 N HN 0.468 nan 8.380 nan 0.000 0.461 1731 E N 0.687 120.867 120.200 -0.035 0.000 2.208 1731 E HA -0.104 4.246 4.350 0.000 0.000 0.193 1731 E C 0.682 177.209 176.600 -0.122 0.000 0.988 1731 E CA 0.991 57.193 56.400 -0.331 0.000 0.828 1731 E CB -0.351 28.855 29.700 -0.823 0.000 0.763 1731 E HN 0.646 nan 8.360 nan 0.000 0.478 1732 H N 0.544 119.419 119.070 -0.324 0.000 2.554 1732 H HA -0.072 4.484 4.556 0.000 0.000 0.290 1732 H C 0.423 175.790 175.328 0.066 0.000 1.058 1732 H CA 1.175 57.150 56.048 -0.122 0.000 1.224 1732 H CB -0.019 29.709 29.762 -0.057 0.000 1.359 1732 H HN 0.126 nan 8.280 nan 0.000 0.589 1733 D N -1.601 118.912 120.400 0.188 0.000 2.469 1733 D HA 0.088 4.729 4.640 0.000 0.000 0.215 1733 D C 0.165 176.467 176.300 0.002 0.000 1.154 1733 D CA 0.098 54.156 54.000 0.096 0.000 0.832 1733 D CB 0.211 41.033 40.800 0.037 0.000 1.008 1733 D HN 0.314 nan 8.370 nan 0.000 0.506 1734 F N 1.052 121.031 119.950 0.048 0.000 2.772 1734 F HA 0.118 4.645 4.527 0.001 0.000 0.316 1734 F C 0.595 176.163 175.800 -0.387 0.000 1.114 1734 F CA -0.595 57.294 58.000 -0.185 0.000 1.191 1734 F CB 0.948 39.891 39.000 -0.097 0.000 1.065 1734 F HN -0.220 nan 8.300 nan 0.000 0.534 1735 E N 1.308 121.534 120.200 0.044 0.000 2.338 1735 E HA 0.328 4.678 4.350 0.000 0.000 0.272 1735 E C 0.208 176.838 176.600 0.051 0.000 1.029 1735 E CA -0.633 55.809 56.400 0.071 0.000 0.872 1735 E CB 1.964 31.803 29.700 0.232 0.000 1.015 1735 E HN 0.062 nan 8.360 nan 0.000 0.417 1736 V N 3.622 123.561 119.914 0.042 0.000 3.178 1736 V HA 0.030 4.150 4.120 0.000 0.000 0.306 1736 V C 0.535 176.710 176.094 0.134 0.000 1.107 1736 V CA 0.352 62.718 62.300 0.111 0.000 1.195 1736 V CB 0.550 32.436 31.823 0.105 0.000 0.993 1736 V HN 1.019 nan 8.190 nan 0.000 0.493 1737 R N 3.207 123.799 120.500 0.152 0.000 2.526 1737 R HA 0.515 4.855 4.340 0.000 0.000 0.346 1737 R C 0.310 176.677 176.300 0.113 0.000 0.926 1737 R CA 0.270 56.442 56.100 0.119 0.000 1.147 1737 R CB 0.539 30.905 30.300 0.111 0.000 1.629 1737 R HN 1.179 nan 8.270 nan 0.000 0.516 1738 G N 0.684 109.551 108.800 0.112 0.000 2.495 1738 G HA2 0.376 4.336 3.960 0.000 0.000 0.294 1738 G HA3 0.376 4.336 3.960 0.000 0.000 0.294 1738 G C -1.550 173.363 174.900 0.022 0.000 1.397 1738 G CA 0.025 45.179 45.100 0.089 0.000 0.790 1738 G HN 0.045 nan 8.290 nan 0.000 0.486 1739 D N -2.890 117.518 120.400 0.013 0.000 2.174 1739 D HA 0.146 4.786 4.640 0.000 0.000 0.077 1739 D C 0.214 176.509 176.300 -0.007 0.000 1.426 1739 D CA 0.805 54.768 54.000 -0.062 0.000 1.224 1739 D CB 1.043 41.733 40.800 -0.184 0.000 2.672 1739 D HN 0.940 nan 8.370 nan 0.000 0.195 1740 V N 1.035 120.966 119.914 0.029 0.000 4.810 1740 V HA 0.131 4.251 4.120 0.000 0.000 0.767 1740 V C 0.504 176.656 176.094 0.098 0.000 2.252 1740 V CA 0.054 62.388 62.300 0.057 0.000 3.419 1740 V CB 1.163 33.011 31.823 0.043 0.000 0.958 1740 V HN 0.375 nan 8.190 nan 0.000 0.622 1741 V N 0.675 120.664 119.914 0.124 0.000 2.988 1741 V HA 0.306 4.426 4.120 0.000 0.000 0.223 1741 V C 0.784 176.964 176.094 0.143 0.000 1.144 1741 V CA 1.042 63.433 62.300 0.153 0.000 1.242 1741 V CB 0.672 32.613 31.823 0.197 0.000 1.073 1741 V HN 0.807 nan 8.190 nan 0.000 0.508 1742 N N 1.053 119.847 118.700 0.156 0.000 2.406 1742 N HA 0.100 4.841 4.740 0.000 0.000 0.269 1742 N C 0.935 176.531 175.510 0.144 0.000 1.210 1742 N CA 0.757 53.916 53.050 0.182 0.000 0.966 1742 N CB 0.941 39.553 38.487 0.208 0.000 1.293 1742 N HN 0.529 nan 8.380 nan 0.000 0.491 1743 G N 3.566 112.440 108.800 0.124 0.000 3.248 1743 G HA2 -0.338 3.623 3.960 0.000 0.000 0.228 1743 G HA3 -0.338 3.623 3.960 0.000 0.000 0.228 1743 G C 1.029 175.956 174.900 0.045 0.000 1.100 1743 G CA 0.985 46.127 45.100 0.070 0.000 0.750 1743 G HN 0.614 nan 8.290 nan 0.000 1.046 1744 R N -0.704 119.801 120.500 0.009 0.000 2.328 1744 R HA 0.241 4.581 4.340 0.000 0.000 0.114 1744 R C 1.844 178.129 176.300 -0.024 0.000 1.543 1744 R CA -0.047 56.051 56.100 -0.004 0.000 1.352 1744 R CB -1.498 28.785 30.300 -0.029 0.000 1.142 1744 R HN 0.383 nan 8.270 nan 0.000 0.443 1745 N N 1.272 119.928 118.700 -0.074 0.000 1.978 1745 N HA -0.248 4.492 4.740 0.000 0.000 0.128 1745 N C 0.663 176.119 175.510 -0.090 0.000 0.186 1745 N CA 2.189 55.156 53.050 -0.139 0.000 1.506 1745 N CB -1.546 36.763 38.487 -0.296 0.000 0.919 1745 N HN 0.480 nan 8.380 nan 0.000 0.935 1746 H N 3.512 122.602 119.070 0.033 0.000 3.981 1746 H HA 0.007 4.563 4.556 0.000 0.000 0.208 1746 H C 0.297 175.645 175.328 0.034 0.000 1.611 1746 H CA 0.178 56.245 56.048 0.032 0.000 1.470 1746 H CB -1.409 28.375 29.762 0.037 0.000 1.777 1746 H HN 0.492 nan 8.280 nan 0.000 0.727 1747 Q N 0.105 119.976 119.800 0.118 0.000 2.478 1747 Q HA -0.029 4.311 4.340 0.000 0.000 0.323 1747 Q C 0.641 176.673 176.000 0.053 0.000 1.087 1747 Q CA 0.650 56.497 55.803 0.073 0.000 1.056 1747 Q CB 0.433 29.195 28.738 0.040 0.000 1.018 1747 Q HN 0.498 nan 8.270 nan 0.000 0.387 1748 G N 3.686 112.512 108.800 0.042 0.000 2.599 1748 G HA2 -0.004 3.956 3.960 0.000 0.000 0.210 1748 G HA3 -0.004 3.956 3.960 0.000 0.000 0.210 1748 G C -1.041 173.802 174.900 -0.095 0.000 1.177 1748 G CA 0.023 45.124 45.100 0.002 0.000 0.835 1748 G HN 0.512 nan 8.290 nan 0.000 0.575 1749 P HA -0.193 nan 4.420 nan 0.000 0.217 1749 P C 1.849 178.971 177.300 -0.295 0.000 1.158 1749 P CA 1.541 64.516 63.100 -0.209 0.000 0.887 1749 P CB 0.066 31.697 31.700 -0.114 0.000 0.792 1750 K N -0.476 119.797 120.400 -0.212 0.000 2.148 1750 K HA -0.137 4.183 4.320 0.000 0.000 0.204 1750 K C 2.205 178.663 176.600 -0.235 0.000 1.050 1750 K CA 1.106 57.249 56.287 -0.241 0.000 0.942 1750 K CB -0.255 32.174 32.500 -0.118 0.000 0.724 1750 K HN -0.134 nan 8.250 nan 0.000 0.446 1751 R N 0.681 121.075 120.500 -0.177 0.000 2.066 1751 R HA -0.022 4.318 4.340 0.000 0.000 0.232 1751 R C 2.046 178.158 176.300 -0.314 0.000 1.131 1751 R CA 1.797 57.804 56.100 -0.155 0.000 0.955 1751 R CB -0.640 29.633 30.300 -0.046 0.000 0.851 1751 R HN 0.193 nan 8.270 nan 0.000 0.432 1752 A N 0.184 122.695 122.820 -0.516 0.000 1.898 1752 A HA -0.087 4.233 4.320 0.000 0.000 0.216 1752 A C 2.209 179.328 177.584 -0.775 0.000 1.181 1752 A CA 1.412 52.799 52.037 -1.083 0.000 0.620 1752 A CB -0.439 17.926 19.000 -1.059 0.000 0.819 1752 A HN 0.341 nan 8.150 nan 0.000 0.442 1753 R N -0.716 119.431 120.500 -0.589 0.000 2.083 1753 R HA -0.184 4.156 4.340 0.000 0.000 0.237 1753 R C 2.250 178.310 176.300 -0.399 0.000 1.137 1753 R CA 1.906 57.681 56.100 -0.541 0.000 0.951 1753 R CB -0.234 29.653 30.300 -0.688 0.000 0.851 1753 R HN 0.653 nan 8.270 nan 0.000 0.434 1754 E N -0.231 119.768 120.200 -0.335 0.000 2.072 1754 E HA -0.028 4.322 4.350 0.000 0.000 0.191 1754 E C 0.189 176.682 176.600 -0.177 0.000 0.985 1754 E CA 1.171 57.443 56.400 -0.214 0.000 0.801 1754 E CB 0.324 29.929 29.700 -0.159 0.000 0.750 1754 E HN 0.067 nan 8.360 nan 0.000 0.452 1755 S N 1.034 116.608 115.700 -0.209 0.000 2.560 1755 S HA 0.031 4.502 4.470 0.000 0.000 0.227 1755 S C 0.772 175.308 174.600 -0.106 0.000 1.280 1755 S CA -0.441 57.695 58.200 -0.108 0.000 1.260 1755 S CB 0.508 63.707 63.200 -0.002 0.000 1.002 1755 S HN 0.288 nan 8.310 nan 0.000 0.509 1756 Q N 1.011 120.711 119.800 -0.166 0.000 2.389 1756 Q HA -0.086 4.255 4.340 0.000 0.000 0.204 1756 Q C 0.921 176.897 176.000 -0.041 0.000 0.944 1756 Q CA 0.590 56.330 55.803 -0.106 0.000 0.908 1756 Q CB -0.348 28.295 28.738 -0.159 0.000 1.002 1756 Q HN 0.388 nan 8.270 nan 0.000 0.493 1757 D N 2.005 122.378 120.400 -0.045 0.000 2.978 1757 D HA -0.231 4.409 4.640 0.000 0.000 0.235 1757 D C -0.186 176.113 176.300 -0.002 0.000 1.081 1757 D CA 1.928 55.915 54.000 -0.021 0.000 0.925 1757 D CB 0.236 41.023 40.800 -0.022 0.000 1.070 1757 D HN 0.305 nan 8.370 nan 0.000 0.494 1758 R N 0.013 120.522 120.500 0.014 0.000 2.483 1758 R HA 0.315 4.655 4.340 0.000 0.000 0.303 1758 R C -0.412 175.912 176.300 0.039 0.000 0.987 1758 R CA -0.672 55.440 56.100 0.020 0.000 0.881 1758 R CB 2.039 32.346 30.300 0.011 0.000 1.177 1758 R HN -0.108 nan 8.270 nan 0.000 0.451 1759 K N 3.398 123.815 120.400 0.029 0.000 2.258 1759 K HA 0.124 4.444 4.320 0.000 0.000 0.264 1759 K C 1.258 177.778 176.600 -0.133 0.000 1.007 1759 K CA -0.177 56.114 56.287 0.008 0.000 0.941 1759 K CB 0.880 33.382 32.500 0.003 0.000 0.966 1759 K HN 0.677 nan 8.250 nan 0.000 0.480 1760 I N -2.289 118.014 120.570 -0.445 0.000 2.315 1760 I HA -0.123 4.047 4.170 0.000 0.000 0.248 1760 I C 1.412 177.428 176.117 -0.168 0.000 1.117 1760 I CA 1.390 62.381 61.300 -0.514 0.000 1.404 1760 I CB -0.252 37.121 38.000 -1.046 0.000 1.071 1760 I HN 0.366 nan 8.210 nan 0.000 0.419 1761 F N 2.602 122.447 119.950 -0.175 0.000 2.660 1761 F HA 0.271 4.798 4.527 0.000 0.000 0.302 1761 F C 1.287 177.084 175.800 -0.005 0.000 1.103 1761 F CA -1.012 56.950 58.000 -0.064 0.000 1.340 1761 F CB -0.000 38.956 39.000 -0.074 0.000 1.048 1761 F HN 0.051 nan 8.300 nan 0.000 0.551 1762 R N 0.868 121.450 120.500 0.137 0.000 2.640 1762 R HA 0.164 4.504 4.340 0.000 0.000 0.270 1762 R C 1.061 177.421 176.300 0.100 0.000 1.024 1762 R CA 1.015 57.173 56.100 0.096 0.000 1.085 1762 R CB 0.226 30.556 30.300 0.051 0.000 0.963 1762 R HN 0.382 nan 8.270 nan 0.000 0.426 1763 G N 2.354 111.208 108.800 0.089 0.000 2.179 1763 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 1763 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 1763 G C 0.056 175.017 174.900 0.100 0.000 0.977 1763 G CA 0.433 45.582 45.100 0.081 0.000 0.641 1763 G HN 0.492 nan 8.290 nan 0.000 0.533 1764 L N -0.176 121.120 121.223 0.121 0.000 2.375 1764 L HA 0.760 5.101 4.340 0.000 0.000 0.268 1764 L C 0.362 177.299 176.870 0.112 0.000 1.058 1764 L CA -0.782 54.130 54.840 0.120 0.000 0.803 1764 L CB 1.727 43.863 42.059 0.129 0.000 1.212 1764 L HN 0.195 nan 8.230 nan 0.000 0.451 1765 E N 2.124 122.385 120.200 0.101 0.000 2.279 1765 E HA 0.463 4.813 4.350 0.000 0.000 0.252 1765 E C -1.402 175.336 176.600 0.230 0.000 0.894 1765 E CA -0.362 56.135 56.400 0.161 0.000 0.785 1765 E CB 1.323 31.133 29.700 0.184 0.000 1.237 1765 E HN 0.432 nan 8.360 nan 0.000 0.418 1766 I N 3.689 124.378 120.570 0.198 0.000 2.377 1766 I HA 0.324 4.495 4.170 0.000 0.000 0.293 1766 I C -0.402 175.831 176.117 0.193 0.000 0.987 1766 I CA -0.960 60.454 61.300 0.190 0.000 1.185 1766 I CB 1.566 39.631 38.000 0.108 0.000 1.341 1766 I HN 0.540 nan 8.210 nan 0.000 0.455 1767 C N 6.800 126.235 119.300 0.224 0.000 2.319 1767 C HA 0.471 4.931 4.460 0.000 0.000 0.323 1767 C C 0.304 175.419 174.990 0.209 0.000 1.277 1767 C CA -0.563 58.533 59.018 0.130 0.000 1.517 1767 C CB -0.270 27.448 27.740 -0.036 0.000 2.206 1767 C HN 0.899 nan 8.230 nan 0.000 0.486 1768 C N 6.296 125.718 119.300 0.203 0.000 2.262 1768 C HA 0.232 4.692 4.460 0.000 0.000 0.413 1768 C C -0.073 175.151 174.990 0.390 0.000 1.019 1768 C CA -0.318 58.899 59.018 0.332 0.000 1.320 1768 C CB -2.388 25.491 27.740 0.231 0.000 1.657 1768 C HN 0.868 nan 8.230 nan 0.000 0.510 1769 Y N 2.464 122.909 120.300 0.240 0.000 2.319 1769 Y HA 0.510 5.060 4.550 0.001 0.000 0.328 1769 Y C 0.990 176.901 175.900 0.018 0.000 1.133 1769 Y CA 2.021 60.200 58.100 0.132 0.000 1.265 1769 Y CB 0.485 39.030 38.460 0.142 0.000 1.218 1769 Y HN 0.940 nan 8.280 nan 0.000 0.508 1770 G N 5.107 113.581 108.800 -0.544 0.000 2.782 1770 G HA2 -0.204 3.756 3.960 0.000 0.000 0.228 1770 G HA3 -0.204 3.756 3.960 0.000 0.000 0.228 1770 G C -2.955 171.533 174.900 -0.686 0.000 1.372 1770 G CA -0.988 43.772 45.100 -0.566 0.000 0.862 1770 G HN 0.628 nan 8.290 nan 0.000 0.547 1771 P HA 0.629 nan 4.420 nan 0.000 0.272 1771 P C -0.481 176.367 177.300 -0.753 0.000 1.230 1771 P CA -0.057 62.698 63.100 -0.575 0.000 0.788 1771 P CB 0.283 31.677 31.700 -0.511 0.000 0.949 1772 F N -1.396 118.533 119.950 -0.036 0.000 2.588 1772 F HA 0.306 4.833 4.527 0.000 0.000 0.310 1772 F C 1.552 177.353 175.800 0.002 0.000 1.082 1772 F CA -0.378 57.627 58.000 0.008 0.000 0.929 1772 F CB 1.453 40.460 39.000 0.011 0.000 1.254 1772 F HN 0.238 nan 8.300 nan 0.000 0.455 1773 T N -1.582 113.090 114.554 0.196 0.000 2.754 1773 T HA -0.056 4.294 4.350 0.000 0.000 0.238 1773 T C 1.004 175.773 174.700 0.115 0.000 1.091 1773 T CA 0.967 63.138 62.100 0.118 0.000 1.358 1773 T CB -0.379 68.545 68.868 0.094 0.000 1.006 1773 T HN 0.502 nan 8.240 nan 0.000 0.411 1774 N N 0.927 119.692 118.700 0.109 0.000 2.362 1774 N HA 0.330 5.070 4.740 0.000 0.000 0.204 1774 N C -0.235 175.324 175.510 0.082 0.000 1.166 1774 N CA -0.053 53.049 53.050 0.088 0.000 0.831 1774 N CB 0.025 38.563 38.487 0.085 0.000 1.008 1774 N HN 0.438 nan 8.380 nan 0.000 0.472 1775 M N 1.034 120.681 119.600 0.078 0.000 2.060 1775 M HA 0.382 4.862 4.480 0.000 0.000 0.275 1775 M C -2.778 173.531 176.300 0.015 0.000 0.919 1775 M CA -2.118 53.199 55.300 0.027 0.000 0.970 1775 M CB 1.569 34.143 32.600 -0.044 0.000 1.670 1775 M HN -0.216 nan 8.290 nan 0.000 0.440 1776 P HA 0.065 nan 4.420 nan 0.000 0.265 1776 P C 0.311 177.607 177.300 -0.008 0.000 1.187 1776 P CA 0.206 63.328 63.100 0.036 0.000 0.766 1776 P CB 0.513 32.230 31.700 0.027 0.000 0.820 1777 T N 1.447 116.028 114.554 0.046 0.000 2.620 1777 T HA -0.240 4.110 4.350 0.000 0.000 0.267 1777 T C 1.370 176.049 174.700 -0.036 0.000 1.044 1777 T CA 2.189 64.296 62.100 0.012 0.000 1.161 1777 T CB -0.796 68.158 68.868 0.143 0.000 0.862 1777 T HN 0.634 nan 8.240 nan 0.000 0.438 1778 D N 1.286 121.688 120.400 0.002 0.000 2.123 1778 D HA -0.187 4.453 4.640 0.000 0.000 0.196 1778 D C 2.039 178.376 176.300 0.061 0.000 0.992 1778 D CA 1.036 55.044 54.000 0.014 0.000 0.833 1778 D CB -0.448 40.344 40.800 -0.013 0.000 0.954 1778 D HN 0.267 nan 8.370 nan 0.000 0.455 1779 Q N 0.317 120.154 119.800 0.061 0.000 1.985 1779 Q HA -0.143 4.197 4.340 0.000 0.000 0.207 1779 Q C 2.557 178.624 176.000 0.112 0.000 0.996 1779 Q CA 0.887 56.781 55.803 0.153 0.000 0.851 1779 Q CB -0.860 27.943 28.738 0.109 0.000 0.921 1779 Q HN 0.366 nan 8.270 nan 0.000 0.418 1780 L N 1.421 122.610 121.223 -0.056 0.000 2.043 1780 L HA -0.199 4.141 4.340 0.000 0.000 0.212 1780 L C 1.996 178.825 176.870 -0.069 0.000 1.075 1780 L CA 1.952 56.697 54.840 -0.159 0.000 0.752 1780 L CB -0.616 41.192 42.059 -0.419 0.000 0.891 1780 L HN 0.211 nan 8.230 nan 0.000 0.432 1781 E N -1.510 118.678 120.200 -0.019 0.000 2.085 1781 E HA -0.291 4.060 4.350 0.000 0.000 0.194 1781 E C 1.795 178.486 176.600 0.151 0.000 0.994 1781 E CA 1.581 58.014 56.400 0.055 0.000 0.801 1781 E CB -0.450 29.286 29.700 0.059 0.000 0.743 1781 E HN 0.689 nan 8.360 nan 0.000 0.453 1782 W N 1.113 122.395 121.300 -0.030 0.000 2.358 1782 W HA -0.163 4.498 4.660 0.001 0.000 0.303 1782 W C 2.087 178.603 176.519 -0.005 0.000 1.208 1782 W CA 1.385 58.724 57.345 -0.011 0.000 1.274 1782 W CB -0.475 28.978 29.460 -0.012 0.000 1.138 1782 W HN 0.022 nan 8.180 nan 0.000 0.515 1783 M N -0.513 119.073 119.600 -0.023 0.000 2.159 1783 M HA -0.212 4.268 4.480 0.000 0.000 0.263 1783 M C 1.765 178.009 176.300 -0.093 0.000 1.063 1783 M CA 1.905 57.100 55.300 -0.176 0.000 1.110 1783 M CB -0.542 31.981 32.600 -0.128 0.000 1.374 1783 M HN -0.137 nan 8.290 nan 0.000 0.411 1784 V N 0.596 120.517 119.914 0.013 0.000 2.307 1784 V HA -0.287 3.833 4.120 0.000 0.000 0.245 1784 V C 2.267 178.439 176.094 0.130 0.000 1.045 1784 V CA 1.824 64.201 62.300 0.128 0.000 1.024 1784 V CB -0.656 31.217 31.823 0.084 0.000 0.651 1784 V HN 0.557 nan 8.190 nan 0.000 0.449 1785 Q N -0.942 118.908 119.800 0.084 0.000 2.170 1785 Q HA -0.190 4.150 4.340 0.000 0.000 0.203 1785 Q C 2.157 178.169 176.000 0.020 0.000 0.976 1785 Q CA 1.158 57.012 55.803 0.085 0.000 0.858 1785 Q CB -0.215 28.605 28.738 0.137 0.000 0.907 1785 Q HN 0.401 nan 8.270 nan 0.000 0.433 1786 L N -0.504 120.665 121.223 -0.090 0.000 2.265 1786 L HA -0.139 4.201 4.340 0.000 0.000 0.215 1786 L C 1.646 178.457 176.870 -0.098 0.000 1.117 1786 L CA 1.188 55.929 54.840 -0.165 0.000 0.782 1786 L CB -0.382 41.456 42.059 -0.369 0.000 0.914 1786 L HN 0.266 nan 8.230 nan 0.000 0.441 1787 C N -0.487 118.762 119.300 -0.084 0.000 2.589 1787 C HA 0.593 5.053 4.460 0.000 0.000 0.307 1787 C C 1.773 176.739 174.990 -0.041 0.000 1.328 1787 C CA 0.028 58.948 59.018 -0.163 0.000 1.742 1787 C CB -1.165 26.232 27.740 -0.572 0.000 2.037 1787 C HN 0.768 nan 8.230 nan 0.000 0.592 1788 G N 0.891 109.712 108.800 0.036 0.000 2.225 1788 G HA2 -0.110 3.850 3.960 0.000 0.000 0.254 1788 G HA3 -0.110 3.850 3.960 0.000 0.000 0.254 1788 G C 0.253 175.223 174.900 0.116 0.000 0.988 1788 G CA 0.185 45.325 45.100 0.067 0.000 0.625 1788 G HN 0.928 nan 8.290 nan 0.000 0.527 1789 A N 0.230 123.157 122.820 0.179 0.000 2.371 1789 A HA 0.728 5.048 4.320 0.000 0.000 0.257 1789 A C 0.816 178.478 177.584 0.130 0.000 1.089 1789 A CA 1.090 53.232 52.037 0.176 0.000 0.794 1789 A CB 0.793 19.914 19.000 0.201 0.000 1.029 1789 A HN 1.640 nan 8.150 nan 0.000 0.488 1790 S N 1.165 116.936 115.700 0.118 0.000 2.545 1790 S HA 0.443 4.913 4.470 0.000 0.000 0.275 1790 S C -0.231 174.436 174.600 0.113 0.000 1.299 1790 S CA -0.495 57.769 58.200 0.107 0.000 1.048 1790 S CB 0.256 63.518 63.200 0.103 0.000 0.938 1790 S HN 0.679 nan 8.310 nan 0.000 0.496 1791 V N 5.569 125.540 119.914 0.096 0.000 2.472 1791 V HA 0.532 4.653 4.120 0.000 0.000 0.290 1791 V C -0.237 175.890 176.094 0.056 0.000 1.037 1791 V CA -0.524 61.827 62.300 0.084 0.000 0.908 1791 V CB 1.632 33.501 31.823 0.078 0.000 0.985 1791 V HN 0.768 nan 8.190 nan 0.000 0.454 1792 V N 4.860 124.791 119.914 0.028 0.000 2.680 1792 V HA 0.452 4.572 4.120 0.000 0.000 0.309 1792 V C 0.743 176.789 176.094 -0.080 0.000 1.052 1792 V CA -0.753 61.511 62.300 -0.060 0.000 0.908 1792 V CB 2.049 33.755 31.823 -0.196 0.000 1.001 1792 V HN 0.779 nan 8.190 nan 0.000 0.431 1793 K N 1.920 122.274 120.400 -0.077 0.000 2.211 1793 K HA 0.135 4.456 4.320 0.000 0.000 0.201 1793 K C 0.553 177.121 176.600 -0.054 0.000 1.052 1793 K CA 0.738 56.996 56.287 -0.047 0.000 0.973 1793 K CB 0.487 32.967 32.500 -0.033 0.000 0.766 1793 K HN 0.895 nan 8.250 nan 0.000 0.466 1794 E N -0.355 119.787 120.200 -0.097 0.000 2.408 1794 E HA 0.108 4.459 4.350 0.000 0.000 0.275 1794 E C 0.842 177.336 176.600 -0.177 0.000 0.935 1794 E CA -0.448 55.920 56.400 -0.054 0.000 0.775 1794 E CB 0.801 30.497 29.700 -0.007 0.000 1.277 1794 E HN -0.189 nan 8.360 nan 0.000 0.455 1795 L N 0.878 122.056 121.223 -0.075 0.000 2.043 1795 L HA -0.248 4.092 4.340 0.000 0.000 0.212 1795 L C 2.444 179.227 176.870 -0.144 0.000 1.075 1795 L CA 2.354 57.097 54.840 -0.162 0.000 0.752 1795 L CB -0.800 41.251 42.059 -0.014 0.000 0.891 1795 L HN 0.652 nan 8.230 nan 0.000 0.432 1796 S N -0.874 114.792 115.700 -0.056 0.000 2.423 1796 S HA -0.105 4.366 4.470 0.000 0.000 0.231 1796 S C 1.600 176.191 174.600 -0.016 0.000 1.014 1796 S CA 0.793 58.990 58.200 -0.005 0.000 0.965 1796 S CB -0.533 62.672 63.200 0.007 0.000 0.785 1796 S HN 0.510 nan 8.310 nan 0.000 0.495 1797 S N 0.625 116.269 115.700 -0.094 0.000 2.596 1797 S HA 0.433 4.903 4.470 0.000 0.000 0.248 1797 S C -0.001 174.555 174.600 -0.074 0.000 1.162 1797 S CA -0.980 57.181 58.200 -0.065 0.000 1.185 1797 S CB -1.062 62.100 63.200 -0.064 0.000 0.833 1797 S HN 0.381 nan 8.310 nan 0.000 0.472 1798 F N 1.784 121.740 119.950 0.009 0.000 2.173 1798 F HA 0.292 4.820 4.527 0.000 0.000 0.280 1798 F C 1.332 177.131 175.800 -0.002 0.000 1.175 1798 F CA -0.499 57.501 58.000 -0.001 0.000 1.166 1798 F CB 0.400 39.389 39.000 -0.019 0.000 1.589 1798 F HN 0.045 nan 8.300 nan 0.000 0.513 1799 T N 1.855 116.566 114.554 0.260 0.000 2.767 1799 T HA 0.216 4.566 4.350 0.000 0.000 0.284 1799 T C 0.813 175.547 174.700 0.058 0.000 0.973 1799 T CA -0.482 61.687 62.100 0.115 0.000 0.996 1799 T CB 1.426 70.346 68.868 0.086 0.000 0.927 1799 T HN 0.469 nan 8.240 nan 0.000 0.456 1800 L N 3.539 124.790 121.223 0.046 0.000 2.056 1800 L HA 0.203 4.543 4.340 0.000 0.000 0.207 1800 L C 1.661 178.536 176.870 0.008 0.000 1.078 1800 L CA 0.909 55.762 54.840 0.022 0.000 0.749 1800 L CB -0.525 41.548 42.059 0.023 0.000 0.901 1800 L HN 0.787 nan 8.230 nan 0.000 0.433 1801 G N -0.774 108.036 108.800 0.016 0.000 2.202 1801 G HA2 -0.082 3.879 3.960 0.000 0.000 0.251 1801 G HA3 -0.082 3.879 3.960 0.000 0.000 0.251 1801 G C 0.758 175.661 174.900 0.005 0.000 1.219 1801 G CA 0.554 45.662 45.100 0.012 0.000 0.943 1801 G HN 0.257 nan 8.290 nan 0.000 0.465 1802 T N 1.834 116.389 114.554 0.002 0.000 3.155 1802 T HA 0.001 4.352 4.350 0.000 0.000 0.264 1802 T C 2.390 177.099 174.700 0.015 0.000 1.160 1802 T CA 1.556 63.656 62.100 -0.001 0.000 1.075 1802 T CB -0.437 68.431 68.868 0.001 0.000 0.921 1802 T HN 0.596 nan 8.240 nan 0.000 0.533 1803 G N 0.502 109.314 108.800 0.019 0.000 2.442 1803 G HA2 -0.014 3.946 3.960 0.000 0.000 0.219 1803 G HA3 -0.014 3.946 3.960 0.000 0.000 0.219 1803 G C 0.661 175.585 174.900 0.040 0.000 1.141 1803 G CA 0.543 45.660 45.100 0.028 0.000 0.763 1803 G HN 0.502 nan 8.290 nan 0.000 0.554 1804 V N -0.266 119.670 119.914 0.035 0.000 2.850 1804 V HA 0.473 4.593 4.120 0.000 0.000 0.315 1804 V C -0.846 175.271 176.094 0.039 0.000 1.064 1804 V CA -1.098 61.230 62.300 0.047 0.000 0.979 1804 V CB 1.895 33.745 31.823 0.045 0.000 1.039 1804 V HN 0.364 nan 8.190 nan 0.000 0.452 1805 H N 5.488 124.526 119.070 -0.053 0.000 2.587 1805 H HA 0.490 5.046 4.556 0.000 0.000 0.325 1805 H C -2.648 172.585 175.328 -0.158 0.000 1.012 1805 H CA -1.853 54.133 56.048 -0.104 0.000 1.213 1805 H CB 2.286 32.001 29.762 -0.079 0.000 1.431 1805 H HN 0.455 nan 8.280 nan 0.000 0.492 1806 P HA 0.342 nan 4.420 nan 0.000 0.288 1806 P C -0.630 176.389 177.300 -0.468 0.000 1.267 1806 P CA -0.462 62.267 63.100 -0.618 0.000 0.815 1806 P CB 1.761 32.697 31.700 -1.274 0.000 0.989 1807 I N 1.890 122.323 120.570 -0.228 0.000 2.607 1807 I HA 0.299 4.469 4.170 0.000 0.000 0.290 1807 I C -0.625 175.536 176.117 0.075 0.000 1.129 1807 I CA -1.067 60.144 61.300 -0.148 0.000 1.042 1807 I CB 2.634 40.484 38.000 -0.250 0.000 1.242 1807 I HN -0.015 nan 8.210 nan 0.000 0.421 1808 V N 6.429 126.379 119.914 0.060 0.000 2.435 1808 V HA 0.501 4.621 4.120 0.000 0.000 0.290 1808 V C -0.224 175.945 176.094 0.125 0.000 1.030 1808 V CA -0.715 61.685 62.300 0.167 0.000 0.881 1808 V CB 1.927 33.841 31.823 0.153 0.000 0.983 1808 V HN 0.384 nan 8.190 nan 0.000 0.445 1809 V N 5.347 125.392 119.914 0.217 0.000 2.459 1809 V HA 0.668 4.788 4.120 0.000 0.000 0.295 1809 V C -0.406 175.903 176.094 0.358 0.000 1.029 1809 V CA -0.433 62.020 62.300 0.256 0.000 0.874 1809 V CB 2.023 34.007 31.823 0.267 0.000 0.985 1809 V HN 0.653 nan 8.190 nan 0.000 0.438 1810 V N 3.834 123.916 119.914 0.281 0.000 2.841 1810 V HA 0.466 4.587 4.120 0.000 0.000 0.310 1810 V C -0.494 175.684 176.094 0.141 0.000 1.090 1810 V CA -0.668 61.747 62.300 0.191 0.000 0.930 1810 V CB 2.031 33.890 31.823 0.060 0.000 1.014 1810 V HN 0.859 nan 8.190 nan 0.000 0.425 1811 Q N 3.901 123.732 119.800 0.052 0.000 2.626 1811 Q HA 0.320 4.660 4.340 0.000 0.000 0.239 1811 Q C -2.022 173.938 176.000 -0.066 0.000 1.101 1811 Q CA -1.824 54.011 55.803 0.052 0.000 0.918 1811 Q CB 1.752 30.611 28.738 0.202 0.000 1.151 1811 Q HN 0.503 nan 8.270 nan 0.000 0.531 1812 P HA -0.164 nan 4.420 nan 0.000 0.221 1812 P C 0.315 177.271 177.300 -0.573 0.000 1.145 1812 P CA 1.143 63.503 63.100 -1.234 0.000 0.795 1812 P CB 0.146 30.744 31.700 -1.837 0.000 0.775 1813 D N -0.992 119.299 120.400 -0.182 0.000 2.338 1813 D HA 0.031 4.671 4.640 0.000 0.000 0.239 1813 D C 0.563 176.934 176.300 0.118 0.000 1.095 1813 D CA 0.093 54.089 54.000 -0.006 0.000 0.888 1813 D CB -0.191 40.613 40.800 0.008 0.000 0.899 1813 D HN 0.097 nan 8.370 nan 0.000 0.525 1814 A N 0.073 123.047 122.820 0.258 0.000 3.113 1814 A HA 0.475 4.795 4.320 0.000 0.000 0.307 1814 A C -0.934 176.749 177.584 0.165 0.000 1.025 1814 A CA -0.825 51.319 52.037 0.177 0.000 1.012 1814 A CB -0.079 18.950 19.000 0.047 0.000 1.085 1814 A HN 0.116 nan 8.150 nan 0.000 0.519 1815 W N -1.277 120.011 121.300 -0.019 0.000 3.698 1815 W HA 0.761 5.422 4.660 0.001 0.000 0.348 1815 W C 0.293 176.849 176.519 0.061 0.000 1.157 1815 W CA 0.010 57.377 57.345 0.036 0.000 0.951 1815 W CB 0.700 30.234 29.460 0.124 0.000 1.671 1815 W HN 0.133 nan 8.180 nan 0.000 0.615 1821 F N -1.421 118.224 119.950 -0.508 0.000 2.732 1821 F HA 0.389 4.916 4.527 0.000 0.000 0.303 1821 F C 1.191 176.688 175.800 -0.506 0.000 1.110 1821 F CA -0.531 56.961 58.000 -0.846 0.000 1.355 1821 F CB -0.240 37.755 39.000 -1.675 0.000 1.081 1821 F HN 0.181 nan 8.300 nan 0.000 0.565 1822 H N 0.049 118.765 119.070 -0.590 0.000 2.536 1822 H HA 0.417 4.973 4.556 0.000 0.000 0.276 1822 H C 1.792 177.006 175.328 -0.190 0.000 1.019 1822 H CA 0.490 56.318 56.048 -0.366 0.000 1.159 1822 H CB 0.384 29.894 29.762 -0.420 0.000 1.373 1822 H HN 0.455 nan 8.280 nan 0.000 0.584 1823 A N 0.290 123.069 122.820 -0.069 0.000 2.108 1823 A HA 0.055 4.376 4.320 0.000 0.000 0.206 1823 A C 1.836 179.386 177.584 -0.057 0.000 1.212 1823 A CA -0.053 51.962 52.037 -0.038 0.000 0.843 1823 A CB 0.168 19.164 19.000 -0.006 0.000 0.902 1823 A HN 0.198 nan 8.150 nan 0.000 0.477 1824 I N 1.056 121.570 120.570 -0.093 0.000 2.227 1824 I HA -0.316 3.854 4.170 0.000 0.000 0.250 1824 I C 2.495 178.557 176.117 -0.091 0.000 1.087 1824 I CA 1.835 63.046 61.300 -0.149 0.000 1.352 1824 I CB -2.017 35.877 38.000 -0.177 0.000 1.043 1824 I HN 0.341 nan 8.210 nan 0.000 0.425 1825 G N 0.236 108.999 108.800 -0.062 0.000 2.442 1825 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 1825 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 1825 G C 1.585 176.463 174.900 -0.037 0.000 1.141 1825 G CA 0.617 45.689 45.100 -0.047 0.000 0.763 1825 G HN 0.476 nan 8.290 nan 0.000 0.554 1826 Q N -0.726 119.053 119.800 -0.034 0.000 2.224 1826 Q HA 0.172 4.512 4.340 0.000 0.000 0.203 1826 Q C 2.479 178.468 176.000 -0.017 0.000 0.970 1826 Q CA 0.887 56.675 55.803 -0.024 0.000 0.865 1826 Q CB -0.098 28.628 28.738 -0.019 0.000 0.922 1826 Q HN 0.464 nan 8.270 nan 0.000 0.445 1827 M N -0.750 118.835 119.600 -0.025 0.000 2.476 1827 M HA 0.079 4.559 4.480 0.000 0.000 0.262 1827 M C 0.117 176.424 176.300 0.012 0.000 1.111 1827 M CA 0.106 55.398 55.300 -0.013 0.000 1.127 1827 M CB 0.745 33.324 32.600 -0.035 0.000 1.376 1827 M HN 0.299 nan 8.290 nan 0.000 0.465 1828 C N -1.346 117.963 119.300 0.015 0.000 3.247 1828 C HA 0.339 4.799 4.460 0.000 0.000 0.375 1828 C C -0.941 174.049 174.990 -0.001 0.000 1.102 1828 C CA -1.243 57.807 59.018 0.053 0.000 1.227 1828 C CB 0.981 28.834 27.740 0.188 0.000 1.586 1828 C HN 0.293 nan 8.230 nan 0.000 0.544 1829 E N 1.958 122.135 120.200 -0.039 0.000 1.865 1829 E HA 0.516 4.867 4.350 0.000 0.000 0.269 1829 E C 0.165 176.647 176.600 -0.197 0.000 1.177 1829 E CA 0.288 56.630 56.400 -0.098 0.000 0.932 1829 E CB 0.755 30.400 29.700 -0.092 0.000 1.066 1829 E HN 0.999 nan 8.360 nan 0.000 0.405 1830 A N 4.489 127.194 122.820 -0.192 0.000 2.555 1830 A HA 0.420 4.740 4.320 0.000 0.000 0.297 1830 A C -2.695 174.778 177.584 -0.185 0.000 1.060 1830 A CA -1.447 50.415 52.037 -0.291 0.000 0.710 1830 A CB 1.094 19.828 19.000 -0.443 0.000 1.282 1830 A HN 0.247 nan 8.150 nan 0.000 0.399 1831 P HA 0.222 nan 4.420 nan 0.000 0.262 1831 P C -0.350 176.865 177.300 -0.142 0.000 1.182 1831 P CA 0.314 63.322 63.100 -0.153 0.000 0.761 1831 P CB 0.508 32.105 31.700 -0.172 0.000 0.795 1832 V N 4.429 124.284 119.914 -0.097 0.000 2.311 1832 V HA 0.284 4.404 4.120 0.000 0.000 0.275 1832 V C 0.740 176.801 176.094 -0.056 0.000 1.022 1832 V CA -0.798 61.465 62.300 -0.061 0.000 0.830 1832 V CB 1.064 32.864 31.823 -0.037 0.000 1.012 1832 V HN 0.467 nan 8.190 nan 0.000 0.452 1833 V N 1.340 121.212 119.914 -0.070 0.000 2.769 1833 V HA 0.721 4.841 4.120 0.000 0.000 0.312 1833 V C 0.433 176.574 176.094 0.077 0.000 1.058 1833 V CA -0.414 61.872 62.300 -0.023 0.000 0.952 1833 V CB 1.667 33.383 31.823 -0.179 0.000 1.019 1833 V HN 0.742 nan 8.190 nan 0.000 0.445 1834 T N 1.448 116.089 114.554 0.146 0.000 2.724 1834 T HA 0.051 4.401 4.350 0.000 0.000 0.324 1834 T C 1.268 176.083 174.700 0.191 0.000 1.071 1834 T CA 0.633 62.825 62.100 0.154 0.000 1.061 1834 T CB 0.295 69.283 68.868 0.200 0.000 0.990 1834 T HN 0.938 nan 8.240 nan 0.000 0.543 1835 R N 0.673 121.284 120.500 0.186 0.000 2.120 1835 R HA -0.080 4.260 4.340 0.000 0.000 0.234 1835 R C 1.794 178.142 176.300 0.079 0.000 1.123 1835 R CA 1.296 57.499 56.100 0.171 0.000 0.975 1835 R CB -0.171 30.254 30.300 0.210 0.000 0.866 1835 R HN 0.659 nan 8.270 nan 0.000 0.446 1836 E N -0.566 119.716 120.200 0.135 0.000 2.333 1836 E HA -0.215 4.135 4.350 0.000 0.000 0.198 1836 E C 1.322 177.887 176.600 -0.059 0.000 1.007 1836 E CA 0.676 57.162 56.400 0.143 0.000 0.845 1836 E CB -0.311 29.580 29.700 0.319 0.000 0.766 1836 E HN 0.485 nan 8.360 nan 0.000 0.507 1837 W N 0.994 121.981 121.300 -0.520 0.000 2.388 1837 W HA -0.163 4.497 4.660 0.000 0.000 0.294 1837 W C 1.796 178.050 176.519 -0.441 0.000 1.212 1837 W CA 1.107 57.809 57.345 -1.073 0.000 1.271 1837 W CB -0.193 28.734 29.460 -0.889 0.000 1.126 1837 W HN -0.163 nan 8.180 nan 0.000 0.535 1838 V N 1.363 120.996 119.914 -0.467 0.000 2.379 1838 V HA -0.288 3.832 4.120 0.000 0.000 0.245 1838 V C 2.375 178.254 176.094 -0.358 0.000 1.044 1838 V CA 1.932 63.922 62.300 -0.517 0.000 1.036 1838 V CB -1.035 30.618 31.823 -0.282 0.000 0.664 1838 V HN 0.215 nan 8.190 nan 0.000 0.453 1839 L N -0.115 120.914 121.223 -0.323 0.000 2.017 1839 L HA -0.173 4.167 4.340 0.000 0.000 0.208 1839 L C 2.386 179.274 176.870 0.030 0.000 1.073 1839 L CA 1.671 56.328 54.840 -0.305 0.000 0.745 1839 L CB -0.855 41.015 42.059 -0.314 0.000 0.894 1839 L HN 0.318 nan 8.230 nan 0.000 0.432 1840 D N -0.320 120.074 120.400 -0.009 0.000 2.144 1840 D HA -0.130 4.510 4.640 0.000 0.000 0.199 1840 D C 2.420 178.692 176.300 -0.047 0.000 0.984 1840 D CA 1.181 55.217 54.000 0.060 0.000 0.834 1840 D CB -0.034 40.856 40.800 0.150 0.000 0.955 1840 D HN 0.112 nan 8.370 nan 0.000 0.465 1841 S N -0.333 115.232 115.700 -0.226 0.000 2.387 1841 S HA -0.064 4.406 4.470 0.000 0.000 0.226 1841 S C 2.260 176.657 174.600 -0.339 0.000 1.026 1841 S CA 0.319 58.337 58.200 -0.302 0.000 0.972 1841 S CB -0.015 62.928 63.200 -0.427 0.000 0.814 1841 S HN 0.072 nan 8.310 nan 0.000 0.477 1842 V N 1.956 121.709 119.914 -0.269 0.000 2.270 1842 V HA -0.150 3.970 4.120 0.000 0.000 0.245 1842 V C 2.562 178.620 176.094 -0.061 0.000 1.043 1842 V CA 1.771 63.957 62.300 -0.189 0.000 1.014 1842 V CB -1.063 30.708 31.823 -0.086 0.000 0.645 1842 V HN 0.536 nan 8.190 nan 0.000 0.447 1843 A N -0.842 121.984 122.820 0.010 0.000 2.172 1843 A HA 0.028 4.349 4.320 0.000 0.000 0.216 1843 A C 1.987 179.585 177.584 0.023 0.000 1.154 1843 A CA 1.182 53.202 52.037 -0.029 0.000 0.701 1843 A CB -0.355 18.708 19.000 0.104 0.000 0.789 1843 A HN 0.569 nan 8.150 nan 0.000 0.465 1844 L N -4.283 116.947 121.223 0.012 0.000 2.638 1844 L HA 0.206 4.546 4.340 0.000 0.000 0.232 1844 L C 0.624 177.510 176.870 0.027 0.000 1.099 1844 L CA -0.268 54.583 54.840 0.019 0.000 0.883 1844 L CB -0.122 41.938 42.059 0.002 0.000 1.136 1844 L HN 0.344 nan 8.230 nan 0.000 0.492 1845 Y N 2.297 122.493 120.300 -0.172 0.000 3.152 1845 Y HA -0.327 4.223 4.550 0.000 0.000 0.212 1845 Y C 0.260 176.055 175.900 -0.176 0.000 1.198 1845 Y CA 0.578 58.546 58.100 -0.221 0.000 1.220 1845 Y CB -1.386 36.943 38.460 -0.218 0.000 1.326 1845 Y HN 0.386 nan 8.280 nan 0.000 0.562 1846 Q N -0.789 118.886 119.800 -0.208 0.000 2.413 1846 Q HA 0.476 4.816 4.340 0.000 0.000 0.276 1846 Q C -0.783 175.099 176.000 -0.197 0.000 1.099 1846 Q CA -0.886 54.817 55.803 -0.167 0.000 0.814 1846 Q CB 2.296 30.992 28.738 -0.069 0.000 1.379 1846 Q HN 0.331 nan 8.270 nan 0.000 0.436 1847 C N 2.375 121.609 119.300 -0.111 0.000 2.464 1847 C HA 0.240 4.700 4.460 0.000 0.000 0.370 1847 C C 0.067 175.143 174.990 0.143 0.000 1.267 1847 C CA -0.006 59.038 59.018 0.044 0.000 1.781 1847 C CB -0.259 27.575 27.740 0.157 0.000 2.431 1847 C HN 0.698 nan 8.230 nan 0.000 0.556 1848 Q N 3.086 123.008 119.800 0.204 0.000 2.394 1848 Q HA 0.248 4.588 4.340 0.000 0.000 0.248 1848 Q C 0.277 176.549 176.000 0.452 0.000 0.992 1848 Q CA 0.509 56.502 55.803 0.317 0.000 0.888 1848 Q CB 0.572 29.511 28.738 0.335 0.000 1.257 1848 Q HN 0.660 nan 8.270 nan 0.000 0.462 1849 E N 2.318 122.716 120.200 0.330 0.000 2.392 1849 E HA -0.034 4.316 4.350 0.000 0.000 0.264 1849 E C 0.692 177.467 176.600 0.292 0.000 1.024 1849 E CA 0.121 56.662 56.400 0.235 0.000 0.903 1849 E CB 0.617 30.403 29.700 0.144 0.000 0.963 1849 E HN 0.616 nan 8.360 nan 0.000 0.432 1850 L N 2.030 123.299 121.223 0.078 0.000 2.141 1850 L HA -0.210 4.130 4.340 0.000 0.000 0.209 1850 L C 1.397 178.334 176.870 0.112 0.000 1.094 1850 L CA 0.694 55.510 54.840 -0.041 0.000 0.763 1850 L CB -0.425 41.498 42.059 -0.227 0.000 0.908 1850 L HN 0.450 nan 8.230 nan 0.000 0.437 1851 D N 0.648 121.087 120.400 0.064 0.000 2.855 1851 D HA -0.304 4.336 4.640 0.000 0.000 0.242 1851 D C 1.986 178.274 176.300 -0.019 0.000 1.105 1851 D CA 2.715 56.726 54.000 0.018 0.000 0.977 1851 D CB -0.637 40.168 40.800 0.009 0.000 1.241 1851 D HN 0.349 nan 8.370 nan 0.000 0.500 1852 T N -2.200 112.286 114.554 -0.113 0.000 2.996 1852 T HA -0.176 4.175 4.350 0.000 0.000 0.271 1852 T C 1.582 176.102 174.700 -0.300 0.000 1.126 1852 T CA 1.132 63.079 62.100 -0.254 0.000 1.103 1852 T CB -0.503 68.132 68.868 -0.388 0.000 0.870 1852 T HN 0.313 nan 8.240 nan 0.000 0.528 1853 Y N 0.410 120.733 120.300 0.038 0.000 2.507 1853 Y HA 0.449 4.999 4.550 0.000 0.000 0.263 1853 Y C 1.006 176.901 175.900 -0.007 0.000 1.093 1853 Y CA -0.990 57.136 58.100 0.044 0.000 1.285 1853 Y CB -0.106 38.415 38.460 0.102 0.000 1.115 1853 Y HN 0.093 nan 8.280 nan 0.000 0.533 1854 L N 2.029 123.307 121.223 0.093 0.000 2.601 1854 L HA -0.092 4.248 4.340 0.000 0.000 0.277 1854 L C -0.334 176.554 176.870 0.030 0.000 1.219 1854 L CA 0.542 55.396 54.840 0.023 0.000 0.915 1854 L CB 0.137 42.191 42.059 -0.008 0.000 1.160 1854 L HN 0.131 nan 8.230 nan 0.000 0.494 1855 I N 5.803 126.386 120.570 0.022 0.000 2.395 1855 I HA 0.216 4.387 4.170 0.000 0.000 0.289 1855 I C -1.882 174.260 176.117 0.043 0.000 1.023 1855 I CA -1.893 59.427 61.300 0.034 0.000 1.350 1855 I CB 0.837 38.844 38.000 0.013 0.000 1.409 1855 I HN 0.386 nan 8.210 nan 0.000 0.507 1856 P HA 0.049 nan 4.420 nan 0.000 0.267 1856 P C -1.053 176.330 177.300 0.139 0.000 1.209 1856 P CA -0.124 63.036 63.100 0.100 0.000 0.763 1856 P CB 0.395 32.168 31.700 0.122 0.000 0.816 1857 Q N 2.399 122.232 119.800 0.056 0.000 2.274 1857 Q HA 0.452 4.792 4.340 0.000 0.000 0.260 1857 Q C 0.054 176.055 176.000 0.001 0.000 0.974 1857 Q CA -0.720 55.103 55.803 0.033 0.000 0.876 1857 Q CB 1.931 30.665 28.738 -0.007 0.000 1.297 1857 Q HN 0.450 nan 8.270 nan 0.000 0.446 1858 I N 3.773 124.335 120.570 -0.014 0.000 2.395 1858 I HA 0.174 4.344 4.170 0.000 0.000 0.289 1858 I C -1.643 174.452 176.117 -0.036 0.000 1.023 1858 I CA -1.600 59.673 61.300 -0.046 0.000 1.350 1858 I CB 0.635 38.591 38.000 -0.074 0.000 1.409 1858 I HN 0.315 nan 8.210 nan 0.000 0.507 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 1859 P CB 0.000 31.682 31.700 -0.031 0.000 0.726