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_X 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 0.000 176.609 176.600 0.015 0.000 0.988 1648 K CA 0.000 56.300 56.287 0.022 0.000 0.838 1648 K CB 0.000 32.510 32.500 0.017 0.000 1.064 1649 R N 1.302 121.814 120.500 0.020 0.000 2.621 1649 R HA 0.468 4.815 4.340 0.012 0.000 0.292 1649 R C -1.451 174.849 176.300 0.000 0.000 0.969 1649 R CA -0.404 55.703 56.100 0.012 0.000 0.887 1649 R CB 1.196 31.509 30.300 0.023 0.000 1.180 1649 R HN -0.006 nan 8.270 nan 0.000 0.450 1650 M N 2.968 122.554 119.600 -0.024 0.000 2.113 1650 M HA 0.380 4.867 4.480 0.012 0.000 0.352 1650 M C -0.995 175.287 176.300 -0.031 0.000 1.170 1650 M CA -0.030 55.222 55.300 -0.080 0.000 1.053 1650 M CB 1.327 33.848 32.600 -0.131 0.000 1.601 1650 M HN 0.634 nan 8.290 nan 0.000 0.459 1651 S N 6.668 122.359 115.700 -0.015 0.000 2.677 1651 S HA 0.737 5.214 4.470 0.012 0.000 0.283 1651 S C -0.871 173.789 174.600 0.099 0.000 1.159 1651 S CA -0.880 57.354 58.200 0.056 0.000 1.001 1651 S CB 0.869 64.113 63.200 0.074 0.000 1.032 1651 S HN 0.803 nan 8.310 nan 0.000 0.487 1652 M N 3.418 123.104 119.600 0.143 0.000 2.716 1652 M HA 0.898 5.385 4.480 0.012 0.000 0.307 1652 M C -1.081 175.347 176.300 0.214 0.000 1.223 1652 M CA -1.089 54.337 55.300 0.210 0.000 0.871 1652 M CB 1.892 34.653 32.600 0.267 0.000 1.739 1652 M HN 0.319 nan 8.290 nan 0.000 0.475 1653 V N 0.931 120.978 119.914 0.220 0.000 2.971 1653 V HA 0.670 4.797 4.120 0.012 0.000 0.309 1653 V C -1.423 174.796 176.094 0.209 0.000 1.130 1653 V CA -0.712 61.712 62.300 0.207 0.000 0.964 1653 V CB 2.778 34.699 31.823 0.164 0.000 1.029 1653 V HN 0.768 nan 8.190 nan 0.000 0.427 1654 V N 4.021 124.062 119.914 0.212 0.000 2.713 1654 V HA 0.800 4.927 4.120 0.012 0.000 0.307 1654 V C 0.016 176.162 176.094 0.086 0.000 1.052 1654 V CA 0.107 62.521 62.300 0.190 0.000 0.967 1654 V CB 2.125 34.132 31.823 0.308 0.000 1.019 1654 V HN 0.973 nan 8.190 nan 0.000 0.459 1655 S N 2.135 117.875 115.700 0.068 0.000 2.546 1655 S HA 0.627 5.104 4.470 0.012 0.000 0.272 1655 S C 0.135 174.727 174.600 -0.013 0.000 1.140 1655 S CA 0.266 58.478 58.200 0.020 0.000 0.920 1655 S CB 1.330 64.555 63.200 0.042 0.000 1.083 1655 S HN 1.993 nan 8.310 nan 0.000 0.476 1656 G N 3.111 111.885 108.800 -0.043 0.000 2.225 1656 G HA2 -0.169 3.798 3.960 0.012 0.000 0.264 1656 G HA3 -0.169 3.798 3.960 0.012 0.000 0.264 1656 G C -0.362 174.484 174.900 -0.090 0.000 1.060 1656 G CA 0.640 45.703 45.100 -0.061 0.000 0.833 1656 G HN 0.715 nan 8.290 nan 0.000 0.498 1657 L N -0.263 120.896 121.223 -0.107 0.000 2.303 1657 L HA 0.745 5.092 4.340 0.012 0.000 0.266 1657 L C 1.243 178.048 176.870 -0.109 0.000 1.011 1657 L CA -0.758 53.989 54.840 -0.154 0.000 0.818 1657 L CB 1.618 43.566 42.059 -0.185 0.000 1.326 1657 L HN 0.304 nan 8.230 nan 0.000 0.435 1658 T N -2.942 111.549 114.554 -0.105 0.000 2.816 1658 T HA 0.219 4.576 4.350 0.012 0.000 0.282 1658 T C -2.029 172.664 174.700 -0.012 0.000 0.993 1658 T CA -1.510 60.555 62.100 -0.058 0.000 0.994 1658 T CB 0.902 69.740 68.868 -0.050 0.000 1.025 1658 T HN 0.348 nan 8.240 nan 0.000 0.529 1659 P HA -0.125 nan 4.420 nan 0.000 0.218 1659 P C 1.595 178.954 177.300 0.098 0.000 1.148 1659 P CA 0.960 64.106 63.100 0.076 0.000 0.822 1659 P CB 0.043 31.765 31.700 0.038 0.000 0.784 1660 E N 0.745 120.968 120.200 0.038 0.000 2.023 1660 E HA -0.224 4.133 4.350 0.012 0.000 0.196 1660 E C 1.834 178.450 176.600 0.026 0.000 1.003 1660 E CA 1.441 57.856 56.400 0.025 0.000 0.809 1660 E CB -1.133 28.569 29.700 0.003 0.000 0.755 1660 E HN 0.448 nan 8.360 nan 0.000 0.449 1661 E N 0.127 120.313 120.200 -0.022 0.000 2.204 1661 E HA -0.119 4.238 4.350 0.012 0.000 0.194 1661 E C 1.838 178.438 176.600 -0.001 0.000 0.989 1661 E CA 0.499 56.843 56.400 -0.094 0.000 0.824 1661 E CB -0.299 29.158 29.700 -0.405 0.000 0.756 1661 E HN 0.135 nan 8.360 nan 0.000 0.477 1662 F N 1.647 121.546 119.950 -0.084 0.000 2.171 1662 F HA -0.201 4.333 4.527 0.012 0.000 0.300 1662 F C 2.004 177.849 175.800 0.076 0.000 1.090 1662 F CA 1.167 59.163 58.000 -0.008 0.000 1.293 1662 F CB -0.122 38.870 39.000 -0.013 0.000 1.013 1662 F HN -0.070 nan 8.300 nan 0.000 0.486 1663 M N 0.648 120.216 119.600 -0.053 0.000 2.226 1663 M HA -0.280 4.207 4.480 0.012 0.000 0.257 1663 M C 2.303 178.572 176.300 -0.051 0.000 1.070 1663 M CA 2.277 57.524 55.300 -0.089 0.000 1.087 1663 M CB -1.713 30.888 32.600 0.001 0.000 1.278 1663 M HN 0.297 nan 8.290 nan 0.000 0.426 1664 L N -1.832 119.400 121.223 0.014 0.000 2.376 1664 L HA -0.043 4.304 4.340 0.012 0.000 0.219 1664 L C 2.285 179.191 176.870 0.060 0.000 1.133 1664 L CA 0.226 55.094 54.840 0.046 0.000 0.816 1664 L CB -1.111 40.983 42.059 0.060 0.000 0.933 1664 L HN -0.014 nan 8.230 nan 0.000 0.449 1665 V N -0.523 119.416 119.914 0.041 0.000 2.515 1665 V HA -0.284 3.844 4.120 0.012 0.000 0.250 1665 V C 2.407 178.512 176.094 0.018 0.000 1.058 1665 V CA 1.782 64.119 62.300 0.061 0.000 1.064 1665 V CB -0.667 31.241 31.823 0.141 0.000 0.675 1665 V HN 0.487 nan 8.190 nan 0.000 0.461 1666 Y N 1.292 121.408 120.300 -0.307 0.000 2.153 1666 Y HA -0.156 4.401 4.550 0.012 0.000 0.289 1666 Y C 2.655 178.482 175.900 -0.121 0.000 1.127 1666 Y CA 2.107 60.040 58.100 -0.278 0.000 1.131 1666 Y CB -0.231 37.966 38.460 -0.439 0.000 0.995 1666 Y HN 0.032 nan 8.280 nan 0.000 0.505 1667 K N 0.001 120.345 120.400 -0.094 0.000 2.063 1667 K HA -0.253 4.074 4.320 0.012 0.000 0.208 1667 K C 2.200 178.685 176.600 -0.192 0.000 1.048 1667 K CA 1.866 58.059 56.287 -0.156 0.000 0.928 1667 K CB -0.933 31.550 32.500 -0.028 0.000 0.713 1667 K HN 0.432 nan 8.250 nan 0.000 0.442 1668 F N 1.419 121.241 119.950 -0.212 0.000 2.126 1668 F HA -0.206 4.329 4.527 0.012 0.000 0.299 1668 F C 2.168 177.868 175.800 -0.166 0.000 1.096 1668 F CA 1.734 59.633 58.000 -0.168 0.000 1.255 1668 F CB -0.406 38.533 39.000 -0.103 0.000 0.997 1668 F HN 0.128 nan 8.300 nan 0.000 0.479 1669 A N 1.486 124.274 122.820 -0.053 0.000 1.858 1669 A HA -0.227 4.100 4.320 0.012 0.000 0.216 1669 A C 2.323 179.734 177.584 -0.288 0.000 1.190 1669 A CA 2.063 54.040 52.037 -0.100 0.000 0.617 1669 A CB -0.921 18.042 19.000 -0.063 0.000 0.827 1669 A HN 0.576 nan 8.150 nan 0.000 0.443 1670 R N -0.104 120.129 120.500 -0.445 0.000 2.092 1670 R HA -0.094 4.253 4.340 0.012 0.000 0.231 1670 R C 2.113 178.111 176.300 -0.503 0.000 1.119 1670 R CA 1.682 57.511 56.100 -0.452 0.000 0.970 1670 R CB -0.528 29.464 30.300 -0.514 0.000 0.864 1670 R HN 0.476 nan 8.270 nan 0.000 0.440 1671 K N 0.470 120.521 120.400 -0.582 0.000 2.063 1671 K HA -0.164 4.163 4.320 0.012 0.000 0.208 1671 K C 1.028 177.154 176.600 -0.790 0.000 1.048 1671 K CA 1.678 57.527 56.287 -0.728 0.000 0.928 1671 K CB 0.009 31.959 32.500 -0.918 0.000 0.713 1671 K HN 0.442 nan 8.250 nan 0.000 0.442 1672 H N -1.021 117.777 119.070 -0.453 0.000 2.520 1672 H HA 0.118 4.681 4.556 0.012 0.000 0.284 1672 H C -0.276 175.013 175.328 -0.064 0.000 1.037 1672 H CA 0.328 56.198 56.048 -0.297 0.000 1.168 1672 H CB 0.201 29.684 29.762 -0.465 0.000 1.497 1672 H HN 0.389 nan 8.280 nan 0.000 0.547 1673 H N -0.807 118.188 119.070 -0.124 0.000 3.080 1673 H HA -0.136 4.427 4.556 0.012 0.000 0.254 1673 H C 0.178 175.477 175.328 -0.048 0.000 1.179 1673 H CA 0.703 56.702 56.048 -0.082 0.000 1.144 1673 H CB -2.002 27.726 29.762 -0.056 0.000 1.261 1673 H HN 0.343 nan 8.280 nan 0.000 0.333 1674 I N 2.354 122.951 120.570 0.044 0.000 2.441 1674 I HA 0.074 4.251 4.170 0.012 0.000 0.287 1674 I C 0.914 177.064 176.117 0.055 0.000 1.049 1674 I CA -0.019 61.322 61.300 0.067 0.000 1.381 1674 I CB 1.121 39.195 38.000 0.124 0.000 1.409 1674 I HN -0.052 nan 8.210 nan 0.000 0.523 1675 T N 7.328 121.920 114.554 0.064 0.000 2.799 1675 T HA 0.281 4.638 4.350 0.012 0.000 0.296 1675 T C -0.302 174.464 174.700 0.111 0.000 0.947 1675 T CA -0.232 61.912 62.100 0.074 0.000 1.141 1675 T CB 0.532 69.440 68.868 0.067 0.000 0.891 1675 T HN 0.253 nan 8.240 nan 0.000 0.533 1676 L N 3.943 125.245 121.223 0.132 0.000 2.325 1676 L HA 0.617 4.964 4.340 0.012 0.000 0.281 1676 L C 0.042 177.035 176.870 0.204 0.000 1.004 1676 L CA -0.169 54.786 54.840 0.192 0.000 0.823 1676 L CB 1.873 44.067 42.059 0.226 0.000 1.236 1676 L HN 0.656 nan 8.230 nan 0.000 0.415 1677 T N 2.324 116.995 114.554 0.195 0.000 2.895 1677 T HA 0.273 4.630 4.350 0.012 0.000 0.283 1677 T C 0.866 175.667 174.700 0.167 0.000 1.014 1677 T CA -0.204 61.995 62.100 0.164 0.000 1.037 1677 T CB 1.254 70.199 68.868 0.129 0.000 1.006 1677 T HN 0.825 nan 8.240 nan 0.000 0.468 1678 N N 2.891 121.668 118.700 0.128 0.000 2.028 1678 N HA 0.075 4.822 4.740 0.012 0.000 0.194 1678 N C 0.172 175.715 175.510 0.055 0.000 1.050 1678 N CA 1.415 54.514 53.050 0.081 0.000 0.848 1678 N CB -0.164 38.356 38.487 0.056 0.000 1.038 1678 N HN 0.577 nan 8.380 nan 0.000 0.423 1679 L N -0.036 121.226 121.223 0.065 0.000 2.330 1679 L HA 0.405 4.752 4.340 0.012 0.000 0.271 1679 L C -0.514 176.418 176.870 0.103 0.000 1.013 1679 L CA -1.214 53.667 54.840 0.070 0.000 0.816 1679 L CB 1.766 43.857 42.059 0.053 0.000 1.287 1679 L HN 0.147 nan 8.230 nan 0.000 0.435 1680 I N 1.344 121.993 120.570 0.133 0.000 2.533 1680 I HA 0.186 4.363 4.170 0.012 0.000 0.284 1680 I C 0.534 176.788 176.117 0.228 0.000 1.109 1680 I CA 0.736 62.144 61.300 0.181 0.000 1.412 1680 I CB 0.685 38.802 38.000 0.195 0.000 1.396 1680 I HN 0.754 nan 8.210 nan 0.000 0.543 1681 T N 1.999 116.682 114.554 0.215 0.000 2.644 1681 T HA 0.462 4.819 4.350 0.012 0.000 0.253 1681 T C 0.662 175.550 174.700 0.313 0.000 0.910 1681 T CA -0.332 61.889 62.100 0.201 0.000 1.066 1681 T CB 0.772 69.698 68.868 0.097 0.000 1.484 1681 T HN 0.608 nan 8.240 nan 0.000 0.560 1682 E N -0.335 120.002 120.200 0.228 0.000 2.364 1682 E HA 0.103 4.460 4.350 0.012 0.000 0.196 1682 E C 1.697 178.392 176.600 0.158 0.000 0.990 1682 E CA 0.116 56.670 56.400 0.258 0.000 0.886 1682 E CB 0.232 30.057 29.700 0.209 0.000 0.866 1682 E HN 0.621 nan 8.360 nan 0.000 0.493 1683 E N 0.007 120.279 120.200 0.121 0.000 2.158 1683 E HA -0.007 4.350 4.350 0.012 0.000 0.191 1683 E C 0.179 176.844 176.600 0.107 0.000 0.982 1683 E CA 0.494 56.952 56.400 0.096 0.000 0.823 1683 E CB 0.060 29.805 29.700 0.075 0.000 0.766 1683 E HN -0.039 nan 8.360 nan 0.000 0.468 1684 T N 0.862 115.493 114.554 0.127 0.000 2.849 1684 T HA -0.006 4.351 4.350 0.012 0.000 0.289 1684 T C 1.043 175.833 174.700 0.149 0.000 1.010 1684 T CA 1.069 63.252 62.100 0.138 0.000 1.161 1684 T CB 0.600 69.560 68.868 0.153 0.000 0.989 1684 T HN 0.327 nan 8.240 nan 0.000 0.523 1685 T N -0.106 114.559 114.554 0.185 0.000 2.985 1685 T HA 0.180 4.537 4.350 0.012 0.000 0.254 1685 T C 0.158 175.165 174.700 0.511 0.000 1.021 1685 T CA -0.080 62.189 62.100 0.282 0.000 0.957 1685 T CB 0.191 69.214 68.868 0.258 0.000 1.047 1685 T HN 0.554 nan 8.240 nan 0.000 0.511 1686 H N 0.185 119.319 119.070 0.107 0.000 2.689 1686 H HA 0.675 5.238 4.556 0.012 0.000 0.346 1686 H C -1.393 173.993 175.328 0.096 0.000 1.037 1686 H CA -1.115 54.990 56.048 0.095 0.000 1.234 1686 H CB 1.978 31.764 29.762 0.041 0.000 1.572 1686 H HN -0.010 nan 8.280 nan 0.000 0.524 1687 V N 4.748 124.740 119.914 0.131 0.000 2.304 1687 V HA 0.219 4.346 4.120 0.012 0.000 0.278 1687 V C -0.275 175.886 176.094 0.112 0.000 1.018 1687 V CA -0.699 61.673 62.300 0.121 0.000 0.814 1687 V CB 1.227 33.102 31.823 0.087 0.000 1.021 1687 V HN 0.500 nan 8.190 nan 0.000 0.440 1688 V N 7.539 127.549 119.914 0.161 0.000 2.406 1688 V HA 0.578 4.705 4.120 0.012 0.000 0.272 1688 V C 0.157 176.356 176.094 0.176 0.000 1.043 1688 V CA -0.084 62.323 62.300 0.180 0.000 0.915 1688 V CB 1.082 33.068 31.823 0.271 0.000 0.988 1688 V HN 0.931 nan 8.190 nan 0.000 0.466 1689 M N 2.838 122.533 119.600 0.158 0.000 2.569 1689 M HA 0.630 5.117 4.480 0.012 0.000 0.279 1689 M C -0.897 175.485 176.300 0.136 0.000 1.253 1689 M CA -1.064 54.307 55.300 0.118 0.000 0.867 1689 M CB 2.182 34.814 32.600 0.053 0.000 1.727 1689 M HN 0.297 nan 8.290 nan 0.000 0.467 1690 K N 1.495 121.939 120.400 0.073 0.000 2.401 1690 K HA 0.401 4.728 4.320 0.012 0.000 0.278 1690 K C -0.234 176.438 176.600 0.119 0.000 1.018 1690 K CA 0.730 57.070 56.287 0.088 0.000 0.981 1690 K CB 0.751 33.232 32.500 -0.031 0.000 0.933 1690 K HN 0.898 nan 8.250 nan 0.000 0.477 1691 T N -0.598 114.094 114.554 0.231 0.000 2.538 1691 T HA 0.296 4.653 4.350 0.012 0.000 0.216 1691 T C -0.186 174.732 174.700 0.363 0.000 0.763 1691 T CA 0.052 62.333 62.100 0.302 0.000 1.313 1691 T CB 0.480 69.628 68.868 0.466 0.000 1.592 1691 T HN 0.630 nan 8.240 nan 0.000 0.466 1692 D N -0.542 120.135 120.400 0.462 0.000 2.215 1692 D HA 0.468 5.115 4.640 0.012 0.000 0.436 1692 D C 0.695 177.090 176.300 0.159 0.000 1.007 1692 D CA 0.639 54.865 54.000 0.377 0.000 0.958 1692 D CB -0.222 40.679 40.800 0.169 0.000 1.469 1692 D HN 1.399 nan 8.370 nan 0.000 0.496 1696 V N 1.353 121.397 119.914 0.216 0.000 2.483 1696 V HA 0.503 4.630 4.120 0.012 0.000 0.295 1696 V C 0.431 176.562 176.094 0.061 0.000 1.035 1696 V CA -0.913 61.454 62.300 0.111 0.000 0.896 1696 V CB 1.474 33.337 31.823 0.066 0.000 0.986 1696 V HN 0.566 nan 8.190 nan 0.000 0.447 1697 C N 2.383 121.652 119.300 -0.052 0.000 2.710 1697 C HA 0.780 5.247 4.460 0.012 0.000 0.367 1697 C C -0.117 174.737 174.990 -0.226 0.000 1.315 1697 C CA -0.975 57.954 59.018 -0.149 0.000 1.764 1697 C CB 1.174 28.752 27.740 -0.271 0.000 2.182 1697 C HN 0.857 nan 8.230 nan 0.000 0.491 1698 E N -0.045 120.015 120.200 -0.233 0.000 2.242 1698 E HA 0.364 4.721 4.350 0.012 0.000 0.275 1698 E C -0.642 175.736 176.600 -0.370 0.000 1.002 1698 E CA -0.412 55.859 56.400 -0.215 0.000 0.841 1698 E CB 1.009 30.644 29.700 -0.108 0.000 1.109 1698 E HN 0.467 nan 8.360 nan 0.000 0.394 1699 R N 1.506 121.838 120.500 -0.281 0.000 2.343 1699 R HA 0.084 4.431 4.340 0.012 0.000 0.326 1699 R C 0.127 176.340 176.300 -0.145 0.000 1.055 1699 R CA 0.208 56.125 56.100 -0.305 0.000 0.961 1699 R CB 0.186 30.430 30.300 -0.093 0.000 0.978 1699 R HN 0.486 nan 8.270 nan 0.000 0.443 1700 T N -0.401 114.065 114.554 -0.147 0.000 2.938 1700 T HA 0.207 4.564 4.350 0.012 0.000 0.285 1700 T C 0.930 175.713 174.700 0.138 0.000 1.028 1700 T CA -1.056 61.057 62.100 0.022 0.000 1.005 1700 T CB 1.069 69.944 68.868 0.011 0.000 1.157 1700 T HN 0.344 nan 8.240 nan 0.000 0.550 1701 L N 1.005 122.357 121.223 0.214 0.000 1.989 1701 L HA 0.062 4.409 4.340 0.012 0.000 0.211 1701 L C 2.487 179.488 176.870 0.219 0.000 1.071 1701 L CA 1.865 56.877 54.840 0.286 0.000 0.749 1701 L CB -0.998 41.173 42.059 0.187 0.000 0.890 1701 L HN 0.772 nan 8.230 nan 0.000 0.431 1702 K N -1.762 118.723 120.400 0.142 0.000 2.211 1702 K HA -0.237 4.090 4.320 0.012 0.000 0.204 1702 K C 2.074 178.730 176.600 0.093 0.000 1.047 1702 K CA 1.610 57.964 56.287 0.112 0.000 0.935 1702 K CB -0.435 32.124 32.500 0.099 0.000 0.728 1702 K HN 0.403 nan 8.250 nan 0.000 0.452 1703 Y N 0.767 121.014 120.300 -0.088 0.000 2.089 1703 Y HA -0.220 4.338 4.550 0.012 0.000 0.282 1703 Y C 1.713 177.506 175.900 -0.178 0.000 1.139 1703 Y CA 1.421 59.404 58.100 -0.194 0.000 1.123 1703 Y CB -0.653 37.591 38.460 -0.360 0.000 0.980 1703 Y HN -0.066 nan 8.280 nan 0.000 0.493 1704 F N -0.239 119.610 119.950 -0.167 0.000 2.161 1704 F HA -0.239 4.294 4.527 0.010 0.000 0.300 1704 F C 2.255 177.902 175.800 -0.255 0.000 1.089 1704 F CA 1.204 59.045 58.000 -0.264 0.000 1.282 1704 F CB -0.464 38.467 39.000 -0.116 0.000 1.010 1704 F HN 0.052 nan 8.300 nan 0.000 0.485 1705 L N -0.747 120.471 121.223 -0.009 0.000 2.313 1705 L HA -0.001 4.346 4.340 0.012 0.000 0.214 1705 L C 2.645 179.388 176.870 -0.210 0.000 1.119 1705 L CA 0.818 55.554 54.840 -0.173 0.000 0.809 1705 L CB -0.981 41.001 42.059 -0.128 0.000 0.933 1705 L HN 0.199 nan 8.230 nan 0.000 0.449 1706 G N 0.568 109.281 108.800 -0.145 0.000 2.424 1706 G HA2 -0.177 3.790 3.960 0.012 0.000 0.214 1706 G HA3 -0.177 3.790 3.960 0.012 0.000 0.214 1706 G C 1.541 176.299 174.900 -0.237 0.000 1.202 1706 G CA 0.479 45.491 45.100 -0.146 0.000 0.793 1706 G HN 0.230 nan 8.290 nan 0.000 0.534 1707 I N 1.703 122.087 120.570 -0.310 0.000 2.208 1707 I HA -0.218 3.959 4.170 0.012 0.000 0.245 1707 I C 3.294 179.190 176.117 -0.368 0.000 1.097 1707 I CA 1.080 62.160 61.300 -0.367 0.000 1.363 1707 I CB -0.254 37.500 38.000 -0.410 0.000 1.051 1707 I HN 0.238 nan 8.210 nan 0.000 0.413 1708 A N 0.946 123.599 122.820 -0.278 0.000 1.902 1708 A HA -0.135 4.192 4.320 0.012 0.000 0.217 1708 A C 2.394 179.803 177.584 -0.292 0.000 1.181 1708 A CA 1.937 53.825 52.037 -0.248 0.000 0.623 1708 A CB -1.419 17.431 19.000 -0.251 0.000 0.818 1708 A HN 0.477 nan 8.150 nan 0.000 0.443 1709 G N -1.875 106.745 108.800 -0.299 0.000 2.679 1709 G HA2 0.312 4.279 3.960 0.012 0.000 0.212 1709 G HA3 0.312 4.279 3.960 0.012 0.000 0.212 1709 G C 1.219 175.985 174.900 -0.224 0.000 1.137 1709 G CA 0.635 45.592 45.100 -0.239 0.000 0.787 1709 G HN 1.712 nan 8.290 nan 0.000 0.534 1710 G N -0.004 108.607 108.800 -0.314 0.000 2.160 1710 G HA2 -0.273 3.694 3.960 0.012 0.000 0.251 1710 G HA3 -0.273 3.694 3.960 0.012 0.000 0.251 1710 G C 0.552 175.258 174.900 -0.323 0.000 1.008 1710 G CA 0.371 45.255 45.100 -0.359 0.000 0.724 1710 G HN 0.539 nan 8.290 nan 0.000 0.514 1711 K N -0.928 119.319 120.400 -0.254 0.000 2.120 1711 K HA 0.273 4.600 4.320 0.012 0.000 0.245 1711 K C 0.221 176.639 176.600 -0.303 0.000 1.024 1711 K CA -0.776 55.410 56.287 -0.169 0.000 0.906 1711 K CB 0.587 33.059 32.500 -0.048 0.000 1.051 1711 K HN 0.206 nan 8.250 nan 0.000 0.491 1712 W N 1.025 122.176 121.300 -0.248 0.000 2.446 1712 W HA 0.128 4.795 4.660 0.011 0.000 0.316 1712 W C -0.142 176.164 176.519 -0.355 0.000 1.376 1712 W CA -0.437 56.660 57.345 -0.414 0.000 1.300 1712 W CB 0.466 29.447 29.460 -0.798 0.000 1.351 1712 W HN 0.038 nan 8.180 nan 0.000 0.530 1713 V N 6.552 126.431 119.914 -0.058 0.000 2.259 1713 V HA 0.255 4.382 4.120 0.012 0.000 0.267 1713 V C -0.018 176.078 176.094 0.002 0.000 1.051 1713 V CA -0.876 61.411 62.300 -0.021 0.000 0.830 1713 V CB -0.086 31.723 31.823 -0.023 0.000 1.080 1713 V HN 0.233 nan 8.190 nan 0.000 0.467 1714 V N 3.120 123.014 119.914 -0.033 0.000 2.630 1714 V HA 0.594 4.722 4.120 0.012 0.000 0.305 1714 V C 0.697 176.800 176.094 0.015 0.000 1.046 1714 V CA -0.508 61.742 62.300 -0.083 0.000 0.934 1714 V CB 2.102 33.746 31.823 -0.299 0.000 1.003 1714 V HN 0.879 nan 8.190 nan 0.000 0.451 1715 S N 2.440 118.160 115.700 0.033 0.000 2.608 1715 S HA 0.151 4.628 4.470 0.012 0.000 0.261 1715 S C 0.797 175.541 174.600 0.240 0.000 1.314 1715 S CA 0.171 58.480 58.200 0.181 0.000 0.992 1715 S CB 0.276 63.649 63.200 0.289 0.000 0.935 1715 S HN 0.804 nan 8.310 nan 0.000 0.564 1716 Y N 1.170 121.551 120.300 0.134 0.000 2.373 1716 Y HA 0.036 4.593 4.550 0.012 0.000 0.293 1716 Y C 1.509 177.403 175.900 -0.010 0.000 1.129 1716 Y CA 0.929 59.049 58.100 0.034 0.000 1.226 1716 Y CB -0.370 38.068 38.460 -0.037 0.000 1.000 1716 Y HN 0.733 nan 8.280 nan 0.000 0.549 1717 F N -0.812 119.123 119.950 -0.026 0.000 2.236 1717 F HA -0.270 4.264 4.527 0.011 0.000 0.302 1717 F C 2.044 177.608 175.800 -0.393 0.000 1.073 1717 F CA 1.534 59.505 58.000 -0.049 0.000 1.336 1717 F CB -0.502 38.783 39.000 0.475 0.000 1.040 1717 F HN 0.361 nan 8.300 nan 0.000 0.507 1718 W N 0.487 121.390 121.300 -0.662 0.000 2.363 1718 W HA -0.195 4.472 4.660 0.011 0.000 0.296 1718 W C 1.941 177.944 176.519 -0.860 0.000 1.212 1718 W CA 1.894 58.461 57.345 -1.295 0.000 1.260 1718 W CB -0.659 28.273 29.460 -0.879 0.000 1.131 1718 W HN -0.185 nan 8.180 nan 0.000 0.530 1719 V N 0.824 120.156 119.914 -0.970 0.000 2.323 1719 V HA -0.282 3.845 4.120 0.012 0.000 0.244 1719 V C 2.418 177.997 176.094 -0.857 0.000 1.041 1719 V CA 2.576 64.104 62.300 -1.287 0.000 1.025 1719 V CB -1.693 29.469 31.823 -1.102 0.000 0.656 1719 V HN 0.309 nan 8.190 nan 0.000 0.451 1720 T N -0.906 113.196 114.554 -0.754 0.000 2.788 1720 T HA -0.310 4.047 4.350 0.012 0.000 0.268 1720 T C 1.802 176.364 174.700 -0.231 0.000 1.044 1720 T CA 1.812 63.643 62.100 -0.449 0.000 1.139 1720 T CB -0.275 68.332 68.868 -0.434 0.000 0.867 1720 T HN 0.457 nan 8.240 nan 0.000 0.454 1721 Q N 1.015 120.692 119.800 -0.204 0.000 2.398 1721 Q HA 0.072 4.420 4.340 0.012 0.000 0.204 1721 Q C 2.179 178.106 176.000 -0.121 0.000 0.932 1721 Q CA 0.776 56.550 55.803 -0.050 0.000 0.916 1721 Q CB 0.095 28.935 28.738 0.169 0.000 1.024 1721 Q HN 0.726 nan 8.270 nan 0.000 0.504 1722 S N -1.179 114.333 115.700 -0.313 0.000 2.528 1722 S HA 0.074 4.551 4.470 0.012 0.000 0.219 1722 S C 1.598 176.135 174.600 -0.106 0.000 0.985 1722 S CA 0.099 58.148 58.200 -0.251 0.000 0.914 1722 S CB 0.067 62.978 63.200 -0.482 0.000 0.776 1722 S HN 0.329 nan 8.310 nan 0.000 0.526 1723 I N 1.117 121.621 120.570 -0.110 0.000 2.494 1723 I HA 0.061 4.238 4.170 0.012 0.000 0.250 1723 I C 2.499 178.604 176.117 -0.021 0.000 1.112 1723 I CA 0.610 61.900 61.300 -0.016 0.000 1.438 1723 I CB -0.043 37.947 38.000 -0.017 0.000 1.111 1723 I HN 0.154 nan 8.210 nan 0.000 0.431 1724 K N 0.564 120.943 120.400 -0.036 0.000 2.113 1724 K HA -0.218 4.109 4.320 0.012 0.000 0.208 1724 K C 1.620 178.222 176.600 0.004 0.000 1.047 1724 K CA 1.526 57.809 56.287 -0.007 0.000 0.928 1724 K CB 0.015 32.520 32.500 0.008 0.000 0.716 1724 K HN 0.200 nan 8.250 nan 0.000 0.446 1725 E N -0.781 119.420 120.200 0.002 0.000 2.546 1725 E HA 0.060 4.417 4.350 0.012 0.000 0.307 1725 E C 1.409 178.012 176.600 0.005 0.000 0.688 1725 E CA 0.747 57.152 56.400 0.009 0.000 1.855 1725 E CB 0.343 30.052 29.700 0.015 0.000 1.494 1725 E HN -0.063 nan 8.360 nan 0.000 0.550 1726 R N -1.640 118.862 120.500 0.003 0.000 2.707 1726 R HA 0.184 4.531 4.340 0.012 0.000 0.101 1726 R C -0.372 175.932 176.300 0.006 0.000 0.851 1726 R CA 0.172 56.278 56.100 0.009 0.000 2.367 1726 R CB 0.164 30.468 30.300 0.007 0.000 1.548 1726 R HN 0.057 nan 8.270 nan 0.000 0.505 1727 K N 0.908 121.299 120.400 -0.015 0.000 2.148 1727 K HA 0.393 4.720 4.320 0.012 0.000 0.239 1727 K C 0.378 176.916 176.600 -0.103 0.000 1.018 1727 K CA -0.536 55.724 56.287 -0.046 0.000 0.923 1727 K CB 0.727 33.213 32.500 -0.024 0.000 1.117 1727 K HN -0.043 nan 8.250 nan 0.000 0.477 1728 M N 2.647 122.147 119.600 -0.167 0.000 2.220 1728 M HA 0.113 4.600 4.480 0.012 0.000 0.343 1728 M C 0.038 176.357 176.300 0.031 0.000 1.470 1728 M CA -0.091 55.120 55.300 -0.148 0.000 1.161 1728 M CB -0.132 32.365 32.600 -0.172 0.000 1.737 1728 M HN 0.259 nan 8.290 nan 0.000 0.464 1729 L N 4.276 125.538 121.223 0.064 0.000 2.467 1729 L HA 0.060 4.407 4.340 0.012 0.000 0.270 1729 L C 0.975 178.115 176.870 0.449 0.000 1.205 1729 L CA -0.361 54.618 54.840 0.231 0.000 0.828 1729 L CB 0.188 42.400 42.059 0.254 0.000 1.101 1729 L HN 0.676 nan 8.230 nan 0.000 0.479 1730 N N 1.545 120.410 118.700 0.274 0.000 2.408 1730 N HA 0.005 4.752 4.740 0.012 0.000 0.257 1730 N C 0.289 175.843 175.510 0.074 0.000 1.064 1730 N CA -0.416 52.706 53.050 0.120 0.000 0.952 1730 N CB 1.469 39.914 38.487 -0.070 0.000 1.093 1730 N HN 0.501 nan 8.380 nan 0.000 0.490 1731 E N 1.968 122.024 120.200 -0.241 0.000 2.187 1731 E HA -0.256 4.101 4.350 0.012 0.000 0.199 1731 E C 0.850 177.287 176.600 -0.271 0.000 1.004 1731 E CA 1.645 57.671 56.400 -0.624 0.000 0.813 1731 E CB -0.538 28.505 29.700 -1.094 0.000 0.736 1731 E HN 0.687 nan 8.360 nan 0.000 0.468 1732 H N 0.704 119.475 119.070 -0.498 0.000 2.437 1732 H HA -0.129 4.434 4.556 0.012 0.000 0.296 1732 H C 0.859 176.164 175.328 -0.038 0.000 1.121 1732 H CA 1.614 57.493 56.048 -0.282 0.000 1.255 1732 H CB -0.289 29.372 29.762 -0.168 0.000 1.366 1732 H HN 0.197 nan 8.280 nan 0.000 0.512 1733 D N -1.198 119.260 120.400 0.097 0.000 2.328 1733 D HA 0.029 4.676 4.640 0.012 0.000 0.226 1733 D C 0.266 176.384 176.300 -0.304 0.000 1.066 1733 D CA 0.319 54.301 54.000 -0.031 0.000 0.861 1733 D CB -0.065 40.712 40.800 -0.039 0.000 0.912 1733 D HN 0.370 nan 8.370 nan 0.000 0.521 1734 F N 0.403 120.214 119.950 -0.232 0.000 2.825 1734 F HA 0.102 4.636 4.527 0.011 0.000 0.322 1734 F C 0.662 176.072 175.800 -0.649 0.000 1.127 1734 F CA -0.642 56.989 58.000 -0.614 0.000 1.164 1734 F CB 0.732 39.537 39.000 -0.324 0.000 1.101 1734 F HN -0.210 nan 8.300 nan 0.000 0.529 1735 E N 0.991 121.078 120.200 -0.189 0.000 2.373 1735 E HA 0.277 4.634 4.350 0.012 0.000 0.267 1735 E C 0.130 176.679 176.600 -0.086 0.000 1.032 1735 E CA -0.463 55.893 56.400 -0.074 0.000 0.889 1735 E CB 2.086 31.843 29.700 0.095 0.000 0.984 1735 E HN 0.016 nan 8.360 nan 0.000 0.425 1736 V N 3.193 123.104 119.914 -0.005 0.000 3.287 1736 V HA 0.045 4.172 4.120 0.012 0.000 0.306 1736 V C 0.405 176.568 176.094 0.115 0.000 1.103 1736 V CA 0.201 62.556 62.300 0.092 0.000 1.159 1736 V CB 0.513 32.412 31.823 0.126 0.000 1.036 1736 V HN 0.900 nan 8.190 nan 0.000 0.487 1737 R N 3.142 123.735 120.500 0.156 0.000 2.549 1737 R HA 0.517 4.864 4.340 0.012 0.000 0.399 1737 R C 0.242 176.619 176.300 0.129 0.000 0.964 1737 R CA 0.305 56.484 56.100 0.133 0.000 1.173 1737 R CB 1.035 31.423 30.300 0.147 0.000 1.535 1737 R HN 1.050 nan 8.270 nan 0.000 0.551 1738 G N 0.722 109.603 108.800 0.135 0.000 2.333 1738 G HA2 0.125 4.092 3.960 0.012 0.000 0.288 1738 G HA3 0.125 4.092 3.960 0.012 0.000 0.288 1738 G C -1.413 173.514 174.900 0.044 0.000 1.286 1738 G CA -0.014 45.156 45.100 0.116 0.000 0.865 1738 G HN 0.145 nan 8.290 nan 0.000 0.506 1739 D N -3.925 116.490 120.400 0.025 0.000 2.348 1739 D HA 0.348 4.995 4.640 0.012 0.000 0.115 1739 D C 0.632 176.928 176.300 -0.007 0.000 1.491 1739 D CA 1.158 55.126 54.000 -0.052 0.000 1.321 1739 D CB 1.035 41.753 40.800 -0.136 0.000 2.433 1739 D HN 1.488 nan 8.370 nan 0.000 0.244 1740 V N -0.179 119.754 119.914 0.033 0.000 4.480 1740 V HA 0.109 4.236 4.120 0.012 0.000 0.385 1740 V C 0.959 177.093 176.094 0.067 0.000 1.851 1740 V CA 0.419 62.744 62.300 0.042 0.000 1.759 1740 V CB 0.444 32.286 31.823 0.033 0.000 1.048 1740 V HN 0.226 nan 8.190 nan 0.000 0.373 1741 V N 2.106 122.080 119.914 0.099 0.000 2.245 1741 V HA -0.059 4.068 4.120 0.012 0.000 0.233 1741 V C 1.093 177.230 176.094 0.073 0.000 1.028 1741 V CA 2.091 64.460 62.300 0.115 0.000 0.991 1741 V CB -0.496 31.429 31.823 0.171 0.000 0.640 1741 V HN 0.886 nan 8.190 nan 0.000 0.461 1742 N N 1.390 120.142 118.700 0.087 0.000 2.497 1742 N HA 0.213 4.960 4.740 0.012 0.000 0.268 1742 N C 0.143 175.681 175.510 0.047 0.000 1.171 1742 N CA 0.538 53.620 53.050 0.055 0.000 0.948 1742 N CB 0.490 39.052 38.487 0.126 0.000 1.069 1742 N HN 0.391 nan 8.380 nan 0.000 0.460 1743 G N 1.168 109.977 108.800 0.014 0.000 2.590 1743 G HA2 -0.023 3.945 3.960 0.012 0.000 0.276 1743 G HA3 -0.023 3.945 3.960 0.012 0.000 0.276 1743 G C 0.623 175.553 174.900 0.051 0.000 1.337 1743 G CA -0.745 44.370 45.100 0.024 0.000 1.030 1743 G HN 0.754 nan 8.290 nan 0.000 0.534 1744 R N 0.210 120.738 120.500 0.047 0.000 2.387 1744 R HA -0.001 4.346 4.340 0.012 0.000 0.203 1744 R C 1.175 177.520 176.300 0.075 0.000 1.121 1744 R CA 0.524 56.662 56.100 0.063 0.000 1.129 1744 R CB -0.338 29.986 30.300 0.041 0.000 0.905 1744 R HN 0.408 nan 8.270 nan 0.000 0.477 1745 N N 0.982 119.734 118.700 0.087 0.000 2.433 1745 N HA -0.065 4.682 4.740 0.012 0.000 0.213 1745 N C -0.025 175.605 175.510 0.200 0.000 1.032 1745 N CA 0.508 53.633 53.050 0.125 0.000 1.047 1745 N CB 0.065 38.617 38.487 0.108 0.000 1.293 1745 N HN 0.182 nan 8.380 nan 0.000 0.524 1746 H N 2.495 121.586 119.070 0.036 0.000 3.563 1746 H HA 0.083 4.647 4.556 0.013 0.000 0.219 1746 H C -0.200 175.147 175.328 0.031 0.000 1.771 1746 H CA -0.039 56.028 56.048 0.031 0.000 1.458 1746 H CB -1.115 28.669 29.762 0.037 0.000 1.796 1746 H HN 0.282 nan 8.280 nan 0.000 0.652 1747 Q N 0.162 120.019 119.800 0.096 0.000 2.385 1747 Q HA 0.041 4.388 4.340 0.012 0.000 0.273 1747 Q C 1.554 177.556 176.000 0.003 0.000 1.281 1747 Q CA 0.485 56.319 55.803 0.051 0.000 0.952 1747 Q CB 0.089 28.843 28.738 0.027 0.000 1.419 1747 Q HN 0.592 nan 8.270 nan 0.000 0.472 1748 G N 3.623 112.439 108.800 0.025 0.000 2.434 1748 G HA2 -0.161 3.806 3.960 0.012 0.000 0.214 1748 G HA3 -0.161 3.806 3.960 0.012 0.000 0.214 1748 G C -0.915 173.908 174.900 -0.127 0.000 1.202 1748 G CA 0.270 45.358 45.100 -0.020 0.000 0.788 1748 G HN 0.505 nan 8.290 nan 0.000 0.539 1749 P HA -0.219 nan 4.420 nan 0.000 0.218 1749 P C 1.823 178.935 177.300 -0.313 0.000 1.165 1749 P CA 2.006 64.968 63.100 -0.230 0.000 0.922 1749 P CB -0.084 31.537 31.700 -0.131 0.000 0.794 1750 K N -0.795 119.454 120.400 -0.252 0.000 2.009 1750 K HA -0.189 4.138 4.320 0.012 0.000 0.210 1750 K C 2.305 178.731 176.600 -0.291 0.000 1.049 1750 K CA 1.448 57.557 56.287 -0.298 0.000 0.929 1750 K CB -0.570 31.819 32.500 -0.186 0.000 0.714 1750 K HN 0.050 nan 8.250 nan 0.000 0.440 1751 R N 0.601 120.975 120.500 -0.211 0.000 2.139 1751 R HA -0.162 4.185 4.340 0.012 0.000 0.243 1751 R C 2.248 178.395 176.300 -0.256 0.000 1.145 1751 R CA 1.361 57.364 56.100 -0.161 0.000 0.976 1751 R CB -0.154 30.106 30.300 -0.067 0.000 0.866 1751 R HN 0.301 nan 8.270 nan 0.000 0.449 1752 A N 1.200 123.726 122.820 -0.491 0.000 1.874 1752 A HA -0.138 4.189 4.320 0.012 0.000 0.214 1752 A C 1.975 179.167 177.584 -0.654 0.000 1.189 1752 A CA 1.178 52.632 52.037 -0.973 0.000 0.615 1752 A CB -0.328 18.013 19.000 -1.097 0.000 0.830 1752 A HN 0.446 nan 8.150 nan 0.000 0.443 1753 R N 0.018 120.202 120.500 -0.527 0.000 2.189 1753 R HA -0.004 4.343 4.340 0.012 0.000 0.223 1753 R C 1.323 177.424 176.300 -0.331 0.000 1.092 1753 R CA 1.507 57.337 56.100 -0.450 0.000 0.989 1753 R CB -0.354 29.594 30.300 -0.588 0.000 0.876 1753 R HN 0.568 nan 8.270 nan 0.000 0.457 1754 E N 0.790 120.811 120.200 -0.297 0.000 2.318 1754 E HA 0.068 4.425 4.350 0.012 0.000 0.193 1754 E C 0.234 176.755 176.600 -0.132 0.000 0.998 1754 E CA 0.483 56.767 56.400 -0.193 0.000 0.859 1754 E CB 0.526 30.124 29.700 -0.170 0.000 0.812 1754 E HN 0.151 nan 8.360 nan 0.000 0.492 1755 S N 1.184 116.806 115.700 -0.131 0.000 2.449 1755 S HA 0.139 4.616 4.470 0.012 0.000 0.237 1755 S C 0.795 175.394 174.600 -0.002 0.000 1.214 1755 S CA -0.270 57.911 58.200 -0.032 0.000 1.226 1755 S CB 0.388 63.625 63.200 0.062 0.000 0.904 1755 S HN 0.129 nan 8.310 nan 0.000 0.490 1756 Q N 1.408 121.166 119.800 -0.070 0.000 2.269 1756 Q HA -0.061 4.286 4.340 0.012 0.000 0.201 1756 Q C 0.934 176.921 176.000 -0.022 0.000 0.946 1756 Q CA 0.951 56.720 55.803 -0.057 0.000 0.877 1756 Q CB -0.245 28.433 28.738 -0.099 0.000 0.963 1756 Q HN 0.695 nan 8.270 nan 0.000 0.472 1757 D N -0.348 120.037 120.400 -0.024 0.000 2.390 1757 D HA -0.099 4.548 4.640 0.012 0.000 0.235 1757 D C 0.254 176.546 176.300 -0.012 0.000 1.040 1757 D CA 0.389 54.379 54.000 -0.016 0.000 0.923 1757 D CB -0.028 40.760 40.800 -0.019 0.000 0.886 1757 D HN -0.059 nan 8.370 nan 0.000 0.532 1758 R N 0.051 120.548 120.500 -0.005 0.000 2.797 1758 R HA 0.143 4.490 4.340 0.012 0.000 0.230 1758 R C -0.683 175.602 176.300 -0.025 0.000 1.591 1758 R CA -0.516 55.574 56.100 -0.017 0.000 1.501 1758 R CB 0.535 30.823 30.300 -0.020 0.000 1.524 1758 R HN 0.010 nan 8.270 nan 0.000 0.711 1759 K N 0.817 121.196 120.400 -0.034 0.000 2.276 1759 K HA 0.113 4.440 4.320 0.012 0.000 0.259 1759 K C 1.801 178.239 176.600 -0.270 0.000 1.001 1759 K CA 0.031 56.265 56.287 -0.088 0.000 0.927 1759 K CB 0.768 33.242 32.500 -0.044 0.000 0.969 1759 K HN 0.318 nan 8.250 nan 0.000 0.490 1760 I N -2.123 118.105 120.570 -0.570 0.000 2.339 1760 I HA -0.031 4.146 4.170 0.012 0.000 0.245 1760 I C 0.793 176.655 176.117 -0.425 0.000 1.096 1760 I CA 0.906 61.784 61.300 -0.704 0.000 1.408 1760 I CB -0.077 37.190 38.000 -1.221 0.000 1.092 1760 I HN 0.370 nan 8.210 nan 0.000 0.423 1761 F N 1.819 121.659 119.950 -0.183 0.000 2.757 1761 F HA 0.356 4.890 4.527 0.011 0.000 0.292 1761 F C 2.188 177.961 175.800 -0.046 0.000 1.204 1761 F CA -0.518 57.436 58.000 -0.077 0.000 1.417 1761 F CB -0.475 38.494 39.000 -0.051 0.000 1.001 1761 F HN 0.044 nan 8.300 nan 0.000 0.508 1762 R N 1.474 121.993 120.500 0.032 0.000 2.171 1762 R HA -0.192 4.155 4.340 0.012 0.000 0.232 1762 R C 1.923 178.246 176.300 0.039 0.000 1.116 1762 R CA 1.941 58.050 56.100 0.015 0.000 0.901 1762 R CB -0.903 29.379 30.300 -0.030 0.000 0.850 1762 R HN 0.461 nan 8.270 nan 0.000 0.431 1763 G N 1.003 109.806 108.800 0.005 0.000 3.562 1763 G HA2 0.288 4.255 3.960 0.012 0.000 0.279 1763 G HA3 0.288 4.255 3.960 0.012 0.000 0.279 1763 G C -0.093 174.819 174.900 0.020 0.000 1.314 1763 G CA -0.351 44.746 45.100 -0.004 0.000 1.189 1763 G HN 0.119 nan 8.290 nan 0.000 0.562 1764 L N -1.004 120.269 121.223 0.084 0.000 2.319 1764 L HA 0.644 4.991 4.340 0.012 0.000 0.267 1764 L C -0.381 176.577 176.870 0.146 0.000 1.011 1764 L CA -1.026 53.887 54.840 0.122 0.000 0.818 1764 L CB 2.373 44.525 42.059 0.155 0.000 1.316 1764 L HN -0.033 nan 8.230 nan 0.000 0.432 1765 E N 1.599 121.899 120.200 0.167 0.000 2.210 1765 E HA 0.632 4.989 4.350 0.012 0.000 0.266 1765 E C -1.363 175.422 176.600 0.309 0.000 0.883 1765 E CA -0.477 56.068 56.400 0.241 0.000 0.761 1765 E CB 2.870 32.773 29.700 0.338 0.000 1.156 1765 E HN 0.382 nan 8.360 nan 0.000 0.412 1766 I N 2.346 123.074 120.570 0.263 0.000 2.466 1766 I HA 0.265 4.442 4.170 0.012 0.000 0.289 1766 I C -0.812 175.425 176.117 0.200 0.000 1.026 1766 I CA -0.858 60.580 61.300 0.230 0.000 1.078 1766 I CB 1.691 39.751 38.000 0.100 0.000 1.249 1766 I HN 0.511 nan 8.210 nan 0.000 0.429 1767 C N 6.630 126.085 119.300 0.259 0.000 2.273 1767 C HA 0.446 4.913 4.460 0.012 0.000 0.328 1767 C C 0.425 175.555 174.990 0.232 0.000 1.275 1767 C CA -0.421 58.688 59.018 0.152 0.000 1.704 1767 C CB -0.404 27.379 27.740 0.070 0.000 2.326 1767 C HN 0.865 nan 8.230 nan 0.000 0.517 1768 C N 6.248 125.673 119.300 0.208 0.000 2.158 1768 C HA 0.264 4.731 4.460 0.012 0.000 0.350 1768 C C -0.310 174.959 174.990 0.465 0.000 1.064 1768 C CA -0.336 58.868 59.018 0.311 0.000 1.507 1768 C CB -2.077 25.708 27.740 0.075 0.000 1.934 1768 C HN 0.847 nan 8.230 nan 0.000 0.479 1769 Y N 3.018 123.534 120.300 0.359 0.000 2.328 1769 Y HA 0.628 5.185 4.550 0.011 0.000 0.337 1769 Y C 0.667 176.659 175.900 0.154 0.000 1.008 1769 Y CA 1.445 59.685 58.100 0.233 0.000 1.129 1769 Y CB 0.668 39.245 38.460 0.195 0.000 1.185 1769 Y HN 0.966 nan 8.280 nan 0.000 0.476 1770 G N 5.330 113.793 108.800 -0.562 0.000 2.627 1770 G HA2 -0.170 3.797 3.960 0.012 0.000 0.214 1770 G HA3 -0.170 3.797 3.960 0.012 0.000 0.214 1770 G C -3.047 171.501 174.900 -0.586 0.000 1.331 1770 G CA -0.967 43.733 45.100 -0.666 0.000 0.891 1770 G HN 0.620 nan 8.290 nan 0.000 0.539 1771 P HA 0.696 nan 4.420 nan 0.000 0.277 1771 P C -0.676 176.261 177.300 -0.605 0.000 1.240 1771 P CA -0.163 62.625 63.100 -0.520 0.000 0.798 1771 P CB 0.394 31.750 31.700 -0.574 0.000 0.979 1772 F N -1.080 118.829 119.950 -0.068 0.000 2.599 1772 F HA 0.372 4.906 4.527 0.011 0.000 0.311 1772 F C 1.396 177.190 175.800 -0.009 0.000 1.076 1772 F CA -0.314 57.680 58.000 -0.010 0.000 0.937 1772 F CB 1.423 40.423 39.000 0.000 0.000 1.282 1772 F HN 0.255 nan 8.300 nan 0.000 0.460 1773 T N -1.833 112.837 114.554 0.192 0.000 4.893 1773 T HA 0.056 4.413 4.350 0.012 0.000 0.358 1773 T C 0.513 175.284 174.700 0.119 0.000 1.100 1773 T CA -0.232 61.940 62.100 0.119 0.000 0.912 1773 T CB -0.292 68.632 68.868 0.094 0.000 1.794 1773 T HN 0.459 nan 8.240 nan 0.000 0.457 1774 N N 1.330 120.087 118.700 0.097 0.000 2.938 1774 N HA 0.272 5.019 4.740 0.012 0.000 0.286 1774 N C -0.359 175.200 175.510 0.082 0.000 1.316 1774 N CA 0.098 53.196 53.050 0.080 0.000 1.063 1774 N CB -0.762 37.769 38.487 0.073 0.000 1.388 1774 N HN 0.533 nan 8.380 nan 0.000 0.545 1775 M N -0.219 119.427 119.600 0.077 0.000 2.356 1775 M HA 0.304 4.791 4.480 0.012 0.000 0.215 1775 M C -3.102 173.204 176.300 0.009 0.000 0.978 1775 M CA -1.661 53.664 55.300 0.042 0.000 0.972 1775 M CB 1.823 34.431 32.600 0.014 0.000 2.529 1775 M HN -0.137 nan 8.290 nan 0.000 0.447 1776 P HA 0.191 nan 4.420 nan 0.000 0.268 1776 P C 0.404 177.664 177.300 -0.066 0.000 1.205 1776 P CA 0.083 63.186 63.100 0.004 0.000 0.771 1776 P CB 0.777 32.485 31.700 0.014 0.000 0.858 1777 T N 1.192 115.711 114.554 -0.059 0.000 2.594 1777 T HA -0.287 4.070 4.350 0.012 0.000 0.266 1777 T C 1.311 175.937 174.700 -0.124 0.000 1.070 1777 T CA 2.209 64.222 62.100 -0.147 0.000 1.166 1777 T CB -1.000 67.884 68.868 0.027 0.000 0.862 1777 T HN 0.632 nan 8.240 nan 0.000 0.436 1778 D N 1.318 121.694 120.400 -0.040 0.000 2.178 1778 D HA -0.156 4.491 4.640 0.012 0.000 0.201 1778 D C 2.080 178.409 176.300 0.047 0.000 0.980 1778 D CA 1.035 55.033 54.000 -0.004 0.000 0.842 1778 D CB -0.519 40.276 40.800 -0.008 0.000 0.948 1778 D HN 0.289 nan 8.370 nan 0.000 0.472 1779 Q N -0.143 119.684 119.800 0.045 0.000 2.050 1779 Q HA -0.078 4.269 4.340 0.012 0.000 0.202 1779 Q C 2.458 178.525 176.000 0.112 0.000 0.980 1779 Q CA 0.818 56.704 55.803 0.138 0.000 0.840 1779 Q CB -0.541 28.259 28.738 0.104 0.000 0.898 1779 Q HN 0.403 nan 8.270 nan 0.000 0.424 1780 L N 1.350 122.544 121.223 -0.048 0.000 2.017 1780 L HA -0.157 4.191 4.340 0.012 0.000 0.208 1780 L C 1.894 178.720 176.870 -0.074 0.000 1.073 1780 L CA 1.901 56.658 54.840 -0.139 0.000 0.745 1780 L CB -0.756 41.091 42.059 -0.353 0.000 0.894 1780 L HN 0.135 nan 8.230 nan 0.000 0.432 1781 E N -1.207 118.967 120.200 -0.044 0.000 2.097 1781 E HA -0.304 4.053 4.350 0.012 0.000 0.196 1781 E C 1.812 178.491 176.600 0.131 0.000 1.000 1781 E CA 1.723 58.139 56.400 0.026 0.000 0.804 1781 E CB -0.522 29.198 29.700 0.032 0.000 0.740 1781 E HN 0.736 nan 8.360 nan 0.000 0.454 1782 W N 1.202 122.481 121.300 -0.035 0.000 2.381 1782 W HA -0.102 4.565 4.660 0.011 0.000 0.301 1782 W C 2.097 178.619 176.519 0.005 0.000 1.205 1782 W CA 1.164 58.504 57.345 -0.009 0.000 1.285 1782 W CB -0.394 29.060 29.460 -0.009 0.000 1.133 1782 W HN -0.034 nan 8.180 nan 0.000 0.521 1783 M N -0.387 119.149 119.600 -0.106 0.000 2.108 1783 M HA -0.219 4.268 4.480 0.012 0.000 0.261 1783 M C 1.833 178.076 176.300 -0.095 0.000 1.066 1783 M CA 1.997 57.159 55.300 -0.230 0.000 1.107 1783 M CB -0.706 31.803 32.600 -0.152 0.000 1.356 1783 M HN -0.109 nan 8.290 nan 0.000 0.406 1784 V N 0.568 120.479 119.914 -0.005 0.000 2.295 1784 V HA -0.304 3.823 4.120 0.012 0.000 0.246 1784 V C 2.302 178.481 176.094 0.143 0.000 1.049 1784 V CA 1.878 64.240 62.300 0.104 0.000 1.024 1784 V CB -0.590 31.222 31.823 -0.019 0.000 0.648 1784 V HN 0.561 nan 8.190 nan 0.000 0.447 1785 Q N -1.109 118.746 119.800 0.092 0.000 2.135 1785 Q HA -0.228 4.119 4.340 0.012 0.000 0.204 1785 Q C 2.198 178.239 176.000 0.068 0.000 0.981 1785 Q CA 1.376 57.246 55.803 0.113 0.000 0.856 1785 Q CB -0.210 28.636 28.738 0.179 0.000 0.902 1785 Q HN 0.403 nan 8.270 nan 0.000 0.425 1786 L N -0.349 120.850 121.223 -0.039 0.000 2.083 1786 L HA -0.150 4.197 4.340 0.012 0.000 0.209 1786 L C 1.693 178.538 176.870 -0.042 0.000 1.083 1786 L CA 1.206 55.986 54.840 -0.098 0.000 0.752 1786 L CB -0.713 41.163 42.059 -0.306 0.000 0.899 1786 L HN 0.251 nan 8.230 nan 0.000 0.433 1787 C N 0.436 119.724 119.300 -0.021 0.000 2.329 1787 C HA 0.524 4.991 4.460 0.012 0.000 0.399 1787 C C 1.769 176.732 174.990 -0.044 0.000 1.323 1787 C CA 0.024 58.989 59.018 -0.089 0.000 1.721 1787 C CB -1.797 25.726 27.740 -0.361 0.000 2.124 1787 C HN 0.794 nan 8.230 nan 0.000 0.585 1788 G N 0.713 109.533 108.800 0.033 0.000 2.212 1788 G HA2 -0.137 3.830 3.960 0.012 0.000 0.266 1788 G HA3 -0.137 3.830 3.960 0.012 0.000 0.266 1788 G C 0.277 175.252 174.900 0.124 0.000 0.978 1788 G CA 0.286 45.419 45.100 0.056 0.000 0.632 1788 G HN 0.991 nan 8.290 nan 0.000 0.537 1789 A N -0.165 122.776 122.820 0.201 0.000 2.322 1789 A HA 0.768 5.095 4.320 0.012 0.000 0.269 1789 A C 0.611 178.276 177.584 0.136 0.000 1.094 1789 A CA 0.912 53.068 52.037 0.197 0.000 0.807 1789 A CB 1.082 20.210 19.000 0.213 0.000 1.047 1789 A HN 1.381 nan 8.150 nan 0.000 0.487 1790 S N 0.986 116.761 115.700 0.126 0.000 2.429 1790 S HA 0.486 4.963 4.470 0.012 0.000 0.302 1790 S C -0.455 174.211 174.600 0.109 0.000 1.115 1790 S CA -0.516 57.749 58.200 0.110 0.000 1.095 1790 S CB 0.377 63.641 63.200 0.107 0.000 0.987 1790 S HN 0.621 nan 8.310 nan 0.000 0.474 1791 V N 5.986 125.952 119.914 0.086 0.000 2.498 1791 V HA 0.421 4.548 4.120 0.012 0.000 0.279 1791 V C 0.060 176.172 176.094 0.030 0.000 1.048 1791 V CA -0.372 61.968 62.300 0.067 0.000 0.967 1791 V CB 1.521 33.381 31.823 0.061 0.000 0.988 1791 V HN 0.712 nan 8.190 nan 0.000 0.473 1792 V N 5.521 125.428 119.914 -0.012 0.000 2.667 1792 V HA 0.486 4.613 4.120 0.012 0.000 0.308 1792 V C 0.638 176.669 176.094 -0.105 0.000 1.048 1792 V CA -0.662 61.563 62.300 -0.126 0.000 0.928 1792 V CB 2.038 33.630 31.823 -0.385 0.000 1.004 1792 V HN 0.788 nan 8.190 nan 0.000 0.444 1793 K N 1.098 121.440 120.400 -0.097 0.000 2.313 1793 K HA 0.274 4.601 4.320 0.012 0.000 0.197 1793 K C 0.544 177.134 176.600 -0.018 0.000 1.061 1793 K CA 0.505 56.771 56.287 -0.035 0.000 0.980 1793 K CB 0.485 32.974 32.500 -0.018 0.000 0.888 1793 K HN 0.679 nan 8.250 nan 0.000 0.502 1794 E N 0.205 120.363 120.200 -0.069 0.000 2.281 1794 E HA 0.233 4.591 4.350 0.012 0.000 0.257 1794 E C 1.191 177.706 176.600 -0.141 0.000 0.971 1794 E CA -0.556 55.826 56.400 -0.030 0.000 0.839 1794 E CB 0.812 30.500 29.700 -0.020 0.000 1.238 1794 E HN -0.153 nan 8.360 nan 0.000 0.412 1795 L N 0.417 121.595 121.223 -0.075 0.000 2.418 1795 L HA -0.043 4.304 4.340 0.012 0.000 0.218 1795 L C 1.510 178.331 176.870 -0.081 0.000 1.125 1795 L CA 0.796 55.559 54.840 -0.128 0.000 0.835 1795 L CB -0.042 41.961 42.059 -0.093 0.000 0.953 1795 L HN 0.364 nan 8.230 nan 0.000 0.454 1796 S N -2.931 112.735 115.700 -0.058 0.000 2.618 1796 S HA 0.144 4.621 4.470 0.012 0.000 0.242 1796 S C 0.996 175.568 174.600 -0.047 0.000 0.972 1796 S CA -0.378 57.816 58.200 -0.011 0.000 1.004 1796 S CB 0.445 63.650 63.200 0.008 0.000 0.778 1796 S HN 0.090 nan 8.310 nan 0.000 0.459 1797 S N 0.798 116.401 115.700 -0.162 0.000 2.602 1797 S HA 0.440 4.917 4.470 0.012 0.000 0.240 1797 S C -0.283 174.221 174.600 -0.159 0.000 0.992 1797 S CA -0.718 57.391 58.200 -0.152 0.000 0.971 1797 S CB -0.109 62.990 63.200 -0.168 0.000 0.855 1797 S HN 0.601 nan 8.310 nan 0.000 0.481 1798 F N 2.103 122.061 119.950 0.015 0.000 2.399 1798 F HA 0.239 4.772 4.527 0.011 0.000 0.342 1798 F C 1.161 176.967 175.800 0.010 0.000 1.106 1798 F CA -0.452 57.555 58.000 0.011 0.000 1.196 1798 F CB 0.776 39.776 39.000 -0.001 0.000 1.163 1798 F HN -0.125 nan 8.300 nan 0.000 0.547 1799 T N 4.820 119.527 114.554 0.256 0.000 2.814 1799 T HA 0.047 4.404 4.350 0.012 0.000 0.297 1799 T C 1.120 175.874 174.700 0.090 0.000 0.956 1799 T CA -0.439 61.741 62.100 0.134 0.000 1.123 1799 T CB 1.043 69.982 68.868 0.117 0.000 0.902 1799 T HN 0.504 nan 8.240 nan 0.000 0.528 1800 L N 4.138 125.400 121.223 0.064 0.000 1.990 1800 L HA 0.061 4.408 4.340 0.012 0.000 0.213 1800 L C 1.810 178.697 176.870 0.028 0.000 1.072 1800 L CA 1.621 56.484 54.840 0.038 0.000 0.755 1800 L CB -1.072 41.006 42.059 0.031 0.000 0.889 1800 L HN 0.851 nan 8.230 nan 0.000 0.432 1801 G N -1.148 107.673 108.800 0.036 0.000 2.093 1801 G HA2 -0.123 3.844 3.960 0.012 0.000 0.250 1801 G HA3 -0.123 3.844 3.960 0.012 0.000 0.250 1801 G C 0.878 175.796 174.900 0.029 0.000 1.056 1801 G CA 0.757 45.877 45.100 0.033 0.000 0.916 1801 G HN 0.353 nan 8.290 nan 0.000 0.421 1802 T N 1.827 116.393 114.554 0.019 0.000 2.995 1802 T HA -0.010 4.347 4.350 0.012 0.000 0.269 1802 T C 2.466 177.181 174.700 0.025 0.000 1.091 1802 T CA 1.815 63.919 62.100 0.007 0.000 1.128 1802 T CB -0.355 68.513 68.868 -0.000 0.000 0.891 1802 T HN 0.612 nan 8.240 nan 0.000 0.492 1803 G N 0.487 109.317 108.800 0.051 0.000 2.509 1803 G HA2 0.075 4.042 3.960 0.012 0.000 0.218 1803 G HA3 0.075 4.042 3.960 0.012 0.000 0.218 1803 G C 0.594 175.587 174.900 0.155 0.000 1.124 1803 G CA 0.239 45.390 45.100 0.086 0.000 0.776 1803 G HN 0.479 nan 8.290 nan 0.000 0.547 1804 V N 0.294 120.289 119.914 0.135 0.000 2.716 1804 V HA 0.546 4.673 4.120 0.012 0.000 0.304 1804 V C -0.910 175.307 176.094 0.205 0.000 1.053 1804 V CA -1.054 61.359 62.300 0.188 0.000 0.984 1804 V CB 1.609 33.504 31.823 0.121 0.000 1.021 1804 V HN 0.326 nan 8.190 nan 0.000 0.467 1805 H N 5.434 124.486 119.070 -0.030 0.000 2.595 1805 H HA 0.494 5.057 4.556 0.011 0.000 0.313 1805 H C -2.507 172.730 175.328 -0.151 0.000 1.023 1805 H CA -2.173 53.825 56.048 -0.085 0.000 1.218 1805 H CB 1.320 31.052 29.762 -0.050 0.000 1.403 1805 H HN 0.460 nan 8.280 nan 0.000 0.477 1806 P HA 0.281 nan 4.420 nan 0.000 0.286 1806 P C -0.487 176.530 177.300 -0.473 0.000 1.269 1806 P CA -0.226 62.475 63.100 -0.664 0.000 0.787 1806 P CB 1.402 32.329 31.700 -1.288 0.000 0.920 1807 I N 2.845 123.242 120.570 -0.288 0.000 2.512 1807 I HA 0.226 4.403 4.170 0.012 0.000 0.287 1807 I C -0.564 175.566 176.117 0.020 0.000 1.069 1807 I CA -1.095 60.098 61.300 -0.179 0.000 1.056 1807 I CB 2.571 40.448 38.000 -0.204 0.000 1.229 1807 I HN -0.029 nan 8.210 nan 0.000 0.429 1808 V N 7.158 127.076 119.914 0.007 0.000 2.394 1808 V HA 0.372 4.499 4.120 0.012 0.000 0.282 1808 V C -0.023 176.126 176.094 0.091 0.000 1.031 1808 V CA -0.606 61.777 62.300 0.139 0.000 0.881 1808 V CB 1.790 33.684 31.823 0.118 0.000 0.982 1808 V HN 0.364 nan 8.190 nan 0.000 0.451 1809 V N 6.113 126.140 119.914 0.188 0.000 2.398 1809 V HA 0.552 4.679 4.120 0.012 0.000 0.286 1809 V C -0.194 176.092 176.094 0.320 0.000 1.026 1809 V CA -0.405 62.027 62.300 0.220 0.000 0.868 1809 V CB 1.865 33.839 31.823 0.252 0.000 0.982 1809 V HN 0.622 nan 8.190 nan 0.000 0.443 1810 V N 4.317 124.354 119.914 0.205 0.000 2.656 1810 V HA 0.427 4.554 4.120 0.012 0.000 0.307 1810 V C -0.268 175.823 176.094 -0.006 0.000 1.051 1810 V CA -0.706 61.647 62.300 0.089 0.000 0.893 1810 V CB 1.972 33.772 31.823 -0.039 0.000 0.999 1810 V HN 0.869 nan 8.190 nan 0.000 0.426 1811 Q N 5.023 124.708 119.800 -0.191 0.000 2.377 1811 Q HA 0.285 4.632 4.340 0.012 0.000 0.249 1811 Q C -1.971 173.894 176.000 -0.224 0.000 1.005 1811 Q CA -1.714 54.017 55.803 -0.120 0.000 0.912 1811 Q CB 1.964 30.719 28.738 0.029 0.000 1.223 1811 Q HN 0.469 nan 8.270 nan 0.000 0.459 1812 P HA -0.120 nan 4.420 nan 0.000 0.217 1812 P C 0.651 177.731 177.300 -0.366 0.000 1.151 1812 P CA 0.852 63.319 63.100 -1.054 0.000 0.828 1812 P CB 0.270 31.290 31.700 -1.134 0.000 0.788 1813 D N 0.134 120.454 120.400 -0.133 0.000 2.286 1813 D HA -0.214 4.433 4.640 0.012 0.000 0.195 1813 D C 0.923 177.275 176.300 0.086 0.000 1.012 1813 D CA 1.575 55.584 54.000 0.014 0.000 0.901 1813 D CB -0.514 40.306 40.800 0.034 0.000 0.903 1813 D HN 0.111 nan 8.370 nan 0.000 0.451 1814 A N -1.675 121.229 122.820 0.139 0.000 2.827 1814 A HA 0.414 4.741 4.320 0.012 0.000 0.300 1814 A C -0.409 177.250 177.584 0.125 0.000 1.237 1814 A CA -0.729 51.370 52.037 0.104 0.000 0.964 1814 A CB -0.213 18.786 19.000 -0.000 0.000 1.143 1814 A HN 0.193 nan 8.150 nan 0.000 0.554 1815 W N -1.107 120.167 121.300 -0.043 0.000 2.797 1815 W HA 0.733 5.399 4.660 0.010 0.000 0.613 1815 W C 0.526 177.098 176.519 0.088 0.000 1.441 1815 W CA 0.110 57.476 57.345 0.036 0.000 0.909 1815 W CB 0.061 29.609 29.460 0.147 0.000 3.233 1815 W HN 0.062 nan 8.180 nan 0.000 0.725 1821 F N -1.134 118.705 119.950 -0.186 0.000 3.142 1821 F HA 0.297 4.829 4.527 0.009 0.000 0.376 1821 F C 0.779 176.340 175.800 -0.400 0.000 1.161 1821 F CA -0.518 57.149 58.000 -0.555 0.000 0.988 1821 F CB -0.217 37.874 39.000 -1.515 0.000 1.457 1821 F HN 0.411 nan 8.300 nan 0.000 0.516 1822 H N 0.838 119.708 119.070 -0.334 0.000 2.555 1822 H HA 0.436 4.998 4.556 0.010 0.000 0.269 1822 H C 2.073 177.341 175.328 -0.100 0.000 0.988 1822 H CA 0.848 56.793 56.048 -0.171 0.000 1.178 1822 H CB 0.080 29.702 29.762 -0.233 0.000 1.373 1822 H HN 0.474 nan 8.280 nan 0.000 0.588 1823 A N 1.515 124.347 122.820 0.021 0.000 1.824 1823 A HA -0.163 4.164 4.320 0.012 0.000 0.215 1823 A C 1.919 179.511 177.584 0.013 0.000 1.209 1823 A CA 1.508 53.563 52.037 0.031 0.000 0.614 1823 A CB -0.543 18.502 19.000 0.074 0.000 0.852 1823 A HN 0.258 nan 8.150 nan 0.000 0.447 1824 I N 0.057 120.631 120.570 0.007 0.000 3.052 1824 I HA -0.432 3.745 4.170 0.012 0.000 0.209 1824 I C 2.487 178.570 176.117 -0.058 0.000 0.835 1824 I CA 2.237 63.498 61.300 -0.064 0.000 1.156 1824 I CB -2.351 35.586 38.000 -0.106 0.000 0.899 1824 I HN 0.412 nan 8.210 nan 0.000 0.353 1825 G N 0.410 109.184 108.800 -0.043 0.000 2.596 1825 G HA2 -0.340 3.627 3.960 0.012 0.000 0.223 1825 G HA3 -0.340 3.627 3.960 0.012 0.000 0.223 1825 G C 1.497 176.377 174.900 -0.033 0.000 1.120 1825 G CA 1.433 46.508 45.100 -0.042 0.000 0.752 1825 G HN 0.706 nan 8.290 nan 0.000 0.596 1826 Q N -0.527 119.260 119.800 -0.022 0.000 2.046 1826 Q HA 0.049 4.396 4.340 0.012 0.000 0.200 1826 Q C 2.753 178.746 176.000 -0.012 0.000 0.975 1826 Q CA 1.323 57.117 55.803 -0.014 0.000 0.836 1826 Q CB -0.257 28.478 28.738 -0.004 0.000 0.896 1826 Q HN 0.496 nan 8.270 nan 0.000 0.428 1827 M N 0.302 119.893 119.600 -0.015 0.000 2.067 1827 M HA -0.090 4.397 4.480 0.012 0.000 0.260 1827 M C 1.188 177.488 176.300 -0.000 0.000 1.069 1827 M CA 0.822 56.116 55.300 -0.010 0.000 1.117 1827 M CB -0.121 32.463 32.600 -0.026 0.000 1.334 1827 M HN 0.363 nan 8.290 nan 0.000 0.407 1828 C N -0.969 118.330 119.300 -0.002 0.000 2.898 1828 C HA 0.536 5.003 4.460 0.012 0.000 0.304 1828 C C -0.546 174.435 174.990 -0.015 0.000 1.237 1828 C CA -1.122 57.913 59.018 0.027 0.000 1.529 1828 C CB 1.470 29.285 27.740 0.124 0.000 2.021 1828 C HN 0.353 nan 8.230 nan 0.000 0.474 1829 E N 1.530 121.706 120.200 -0.039 0.000 1.998 1829 E HA 0.580 4.937 4.350 0.012 0.000 0.257 1829 E C -0.008 176.502 176.600 -0.150 0.000 1.038 1829 E CA 0.124 56.475 56.400 -0.081 0.000 0.869 1829 E CB 0.801 30.460 29.700 -0.069 0.000 1.135 1829 E HN 0.937 nan 8.360 nan 0.000 0.430 1830 A N 3.581 126.298 122.820 -0.172 0.000 2.594 1830 A HA 0.584 4.911 4.320 0.012 0.000 0.295 1830 A C -2.665 174.805 177.584 -0.190 0.000 1.071 1830 A CA -1.559 50.325 52.037 -0.255 0.000 0.685 1830 A CB 1.047 19.776 19.000 -0.452 0.000 1.285 1830 A HN 0.242 nan 8.150 nan 0.000 0.405 1831 P HA 0.248 nan 4.420 nan 0.000 0.265 1831 P C -0.593 176.605 177.300 -0.169 0.000 1.187 1831 P CA 0.210 63.201 63.100 -0.180 0.000 0.766 1831 P CB 0.521 32.089 31.700 -0.221 0.000 0.820 1832 V N 3.823 123.657 119.914 -0.133 0.000 2.326 1832 V HA 0.274 4.401 4.120 0.012 0.000 0.281 1832 V C 0.520 176.552 176.094 -0.105 0.000 1.015 1832 V CA -0.689 61.551 62.300 -0.100 0.000 0.823 1832 V CB 1.358 33.137 31.823 -0.072 0.000 1.009 1832 V HN 0.432 nan 8.190 nan 0.000 0.436 1833 V N 1.308 121.154 119.914 -0.113 0.000 2.715 1833 V HA 0.696 4.823 4.120 0.012 0.000 0.310 1833 V C 0.410 176.525 176.094 0.036 0.000 1.054 1833 V CA -0.596 61.658 62.300 -0.076 0.000 0.928 1833 V CB 1.570 33.239 31.823 -0.257 0.000 1.007 1833 V HN 0.745 nan 8.190 nan 0.000 0.437 1834 T N 1.802 116.413 114.554 0.095 0.000 2.856 1834 T HA 0.033 4.391 4.350 0.012 0.000 0.329 1834 T C 1.293 176.112 174.700 0.199 0.000 1.094 1834 T CA 0.803 62.978 62.100 0.124 0.000 1.112 1834 T CB 0.338 69.299 68.868 0.155 0.000 1.009 1834 T HN 0.993 nan 8.240 nan 0.000 0.550 1835 R N 1.501 122.115 120.500 0.189 0.000 2.096 1835 R HA -0.099 4.248 4.340 0.012 0.000 0.235 1835 R C 1.816 178.175 176.300 0.098 0.000 1.127 1835 R CA 1.578 57.789 56.100 0.185 0.000 0.968 1835 R CB -0.277 30.157 30.300 0.223 0.000 0.861 1835 R HN 0.723 nan 8.270 nan 0.000 0.440 1836 E N -0.266 120.018 120.200 0.139 0.000 2.393 1836 E HA -0.230 4.127 4.350 0.012 0.000 0.201 1836 E C 1.317 177.932 176.600 0.024 0.000 1.025 1836 E CA 0.988 57.471 56.400 0.138 0.000 0.856 1836 E CB -0.235 29.624 29.700 0.265 0.000 0.771 1836 E HN 0.537 nan 8.360 nan 0.000 0.526 1837 W N 0.503 121.612 121.300 -0.319 0.000 2.443 1837 W HA -0.124 4.542 4.660 0.010 0.000 0.296 1837 W C 1.867 178.147 176.519 -0.398 0.000 1.202 1837 W CA 0.813 57.659 57.345 -0.831 0.000 1.312 1837 W CB -0.385 28.640 29.460 -0.725 0.000 1.120 1837 W HN -0.211 nan 8.180 nan 0.000 0.536 1838 V N 1.896 121.519 119.914 -0.485 0.000 2.233 1838 V HA -0.361 3.766 4.120 0.012 0.000 0.247 1838 V C 2.504 178.354 176.094 -0.406 0.000 1.050 1838 V CA 2.304 64.237 62.300 -0.612 0.000 1.010 1838 V CB -1.320 30.288 31.823 -0.359 0.000 0.637 1838 V HN 0.257 nan 8.190 nan 0.000 0.444 1839 L N -0.116 120.880 121.223 -0.378 0.000 2.021 1839 L HA -0.268 4.079 4.340 0.012 0.000 0.215 1839 L C 2.392 179.217 176.870 -0.073 0.000 1.074 1839 L CA 1.962 56.532 54.840 -0.450 0.000 0.760 1839 L CB -0.860 40.952 42.059 -0.412 0.000 0.889 1839 L HN 0.381 nan 8.230 nan 0.000 0.433 1840 D N -0.687 119.663 120.400 -0.084 0.000 2.144 1840 D HA -0.105 4.542 4.640 0.012 0.000 0.200 1840 D C 2.420 178.681 176.300 -0.065 0.000 0.978 1840 D CA 1.074 55.081 54.000 0.013 0.000 0.833 1840 D CB 0.091 40.922 40.800 0.051 0.000 0.961 1840 D HN 0.152 nan 8.370 nan 0.000 0.470 1841 S N -0.032 115.517 115.700 -0.252 0.000 2.371 1841 S HA -0.106 4.371 4.470 0.012 0.000 0.224 1841 S C 2.353 176.823 174.600 -0.216 0.000 1.029 1841 S CA 1.079 59.111 58.200 -0.281 0.000 0.978 1841 S CB -0.103 62.833 63.200 -0.441 0.000 0.833 1841 S HN 0.284 nan 8.310 nan 0.000 0.466 1842 V N 0.970 120.804 119.914 -0.134 0.000 2.307 1842 V HA -0.034 4.093 4.120 0.012 0.000 0.245 1842 V C 2.431 178.545 176.094 0.034 0.000 1.045 1842 V CA 1.456 63.737 62.300 -0.031 0.000 1.024 1842 V CB -1.625 30.206 31.823 0.015 0.000 0.651 1842 V HN 0.403 nan 8.190 nan 0.000 0.449 1843 A N 0.783 123.660 122.820 0.094 0.000 1.978 1843 A HA -0.052 4.275 4.320 0.012 0.000 0.220 1843 A C 2.228 179.851 177.584 0.065 0.000 1.170 1843 A CA 2.317 54.391 52.037 0.062 0.000 0.636 1843 A CB -0.678 18.454 19.000 0.220 0.000 0.810 1843 A HN 0.632 nan 8.150 nan 0.000 0.448 1844 L N -4.031 117.236 121.223 0.073 0.000 2.416 1844 L HA 0.118 4.465 4.340 0.012 0.000 0.216 1844 L C 0.639 177.556 176.870 0.079 0.000 1.098 1844 L CA -0.165 54.731 54.840 0.094 0.000 0.840 1844 L CB -0.222 41.903 42.059 0.110 0.000 0.981 1844 L HN 0.391 nan 8.230 nan 0.000 0.462 1845 Y N 1.982 122.199 120.300 -0.138 0.000 2.980 1845 Y HA -0.368 4.189 4.550 0.011 0.000 0.199 1845 Y C 1.197 176.993 175.900 -0.173 0.000 1.319 1845 Y CA 1.095 59.073 58.100 -0.203 0.000 0.877 1845 Y CB -1.097 37.236 38.460 -0.211 0.000 1.259 1845 Y HN 0.347 nan 8.280 nan 0.000 0.437 1846 Q N 0.400 120.033 119.800 -0.279 0.000 2.104 1846 Q HA 0.150 4.497 4.340 0.012 0.000 0.240 1846 Q C 0.486 176.357 176.000 -0.215 0.000 0.743 1846 Q CA 0.608 56.292 55.803 -0.198 0.000 0.920 1846 Q CB 0.806 29.515 28.738 -0.048 0.000 1.198 1846 Q HN 0.660 nan 8.270 nan 0.000 0.465 1847 C N 3.509 122.650 119.300 -0.265 0.000 3.756 1847 C HA -0.121 4.347 4.460 0.012 0.000 0.306 1847 C C -0.239 174.788 174.990 0.063 0.000 1.131 1847 C CA -0.198 58.739 59.018 -0.134 0.000 2.333 1847 C CB -1.510 26.155 27.740 -0.125 0.000 1.414 1847 C HN 0.502 nan 8.230 nan 0.000 0.576 1848 Q N 2.504 122.349 119.800 0.076 0.000 2.283 1848 Q HA 0.194 4.541 4.340 0.012 0.000 0.301 1848 Q C 1.002 177.263 176.000 0.435 0.000 1.063 1848 Q CA 1.262 57.206 55.803 0.236 0.000 0.952 1848 Q CB 0.567 29.457 28.738 0.254 0.000 1.166 1848 Q HN 0.880 nan 8.270 nan 0.000 0.381 1849 E N 2.020 122.418 120.200 0.330 0.000 2.408 1849 E HA 0.005 4.362 4.350 0.012 0.000 0.259 1849 E C 0.204 176.975 176.600 0.286 0.000 1.110 1849 E CA -0.305 56.258 56.400 0.273 0.000 0.929 1849 E CB 0.503 30.298 29.700 0.158 0.000 0.971 1849 E HN 0.538 nan 8.360 nan 0.000 0.438 1850 L N 0.761 122.033 121.223 0.082 0.000 2.376 1850 L HA -0.118 4.229 4.340 0.012 0.000 0.219 1850 L C 1.356 178.258 176.870 0.054 0.000 1.133 1850 L CA 0.581 55.379 54.840 -0.071 0.000 0.816 1850 L CB -0.638 41.262 42.059 -0.266 0.000 0.933 1850 L HN 0.575 nan 8.230 nan 0.000 0.449 1851 D N 0.828 121.265 120.400 0.062 0.000 2.269 1851 D HA -0.260 4.387 4.640 0.012 0.000 0.191 1851 D C 2.137 178.428 176.300 -0.015 0.000 1.007 1851 D CA 2.530 56.541 54.000 0.019 0.000 0.855 1851 D CB -0.346 40.466 40.800 0.021 0.000 0.979 1851 D HN 0.369 nan 8.370 nan 0.000 0.452 1852 T N -2.832 111.680 114.554 -0.070 0.000 3.160 1852 T HA -0.055 4.302 4.350 0.012 0.000 0.257 1852 T C 1.305 175.790 174.700 -0.359 0.000 1.147 1852 T CA 0.471 62.426 62.100 -0.242 0.000 1.064 1852 T CB -0.401 68.257 68.868 -0.351 0.000 0.949 1852 T HN 0.236 nan 8.240 nan 0.000 0.526 1853 Y N 0.470 120.779 120.300 0.016 0.000 2.458 1853 Y HA 0.493 5.050 4.550 0.012 0.000 0.256 1853 Y C 0.943 176.812 175.900 -0.051 0.000 1.159 1853 Y CA -0.995 57.115 58.100 0.017 0.000 1.261 1853 Y CB 0.096 38.606 38.460 0.085 0.000 1.119 1853 Y HN 0.145 nan 8.280 nan 0.000 0.524 1854 L N 1.834 123.073 121.223 0.027 0.000 2.453 1854 L HA 0.102 4.449 4.340 0.012 0.000 0.272 1854 L C -0.227 176.630 176.870 -0.021 0.000 1.182 1854 L CA 0.124 54.947 54.840 -0.028 0.000 0.858 1854 L CB 0.631 42.662 42.059 -0.047 0.000 1.120 1854 L HN 0.110 nan 8.230 nan 0.000 0.474 1855 I N 5.175 125.723 120.570 -0.037 0.000 2.331 1855 I HA 0.237 4.414 4.170 0.012 0.000 0.292 1855 I C -1.948 174.157 176.117 -0.020 0.000 0.998 1855 I CA -2.040 59.235 61.300 -0.042 0.000 1.267 1855 I CB 1.209 39.156 38.000 -0.088 0.000 1.386 1855 I HN 0.337 nan 8.210 nan 0.000 0.476 1856 P HA 0.006 nan 4.420 nan 0.000 0.262 1856 P C -0.952 176.443 177.300 0.157 0.000 1.182 1856 P CA 0.062 63.222 63.100 0.100 0.000 0.761 1856 P CB 0.407 32.204 31.700 0.162 0.000 0.795 1857 Q N 1.992 121.840 119.800 0.080 0.000 2.348 1857 Q HA 0.493 4.840 4.340 0.012 0.000 0.271 1857 Q C -0.192 175.829 176.000 0.035 0.000 1.067 1857 Q CA -0.800 55.042 55.803 0.066 0.000 0.839 1857 Q CB 2.169 30.912 28.738 0.009 0.000 1.354 1857 Q HN 0.426 nan 8.270 nan 0.000 0.447 1858 I N 3.651 124.236 120.570 0.024 0.000 2.315 1858 I HA 0.241 4.418 4.170 0.012 0.000 0.291 1858 I C -1.914 174.192 176.117 -0.017 0.000 1.006 1858 I CA -1.564 59.723 61.300 -0.020 0.000 1.265 1858 I CB 1.241 39.213 38.000 -0.047 0.000 1.387 1858 I HN 0.303 nan 8.210 nan 0.000 0.475 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 1859 P CB 0.000 31.687 31.700 -0.022 0.000 0.726