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_D DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAXFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTXX XGFHAIGQMC EAPVVTREWV LDSVALYQCQ DATA SEQUENCE ELDTYLIPQI P 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 1649 R HA 0.000 nan 4.340 nan 0.000 0.208 1649 R C 0.000 176.371 176.300 0.118 0.000 0.893 1649 R CA 0.000 56.149 56.100 0.082 0.000 0.921 1649 R CB 0.000 30.344 30.300 0.074 0.000 0.687 1650 M N 3.891 123.561 119.600 0.117 0.000 2.006 1650 M HA 0.483 4.964 4.480 0.001 0.000 0.314 1650 M C -1.160 175.230 176.300 0.150 0.000 0.926 1650 M CA -0.318 55.077 55.300 0.159 0.000 0.906 1650 M CB 1.452 34.113 32.600 0.101 0.000 1.422 1650 M HN 0.603 nan 8.290 nan 0.000 0.397 1651 S N 4.989 120.799 115.700 0.184 0.000 2.578 1651 S HA 0.720 5.191 4.470 0.001 0.000 0.283 1651 S C -0.708 174.026 174.600 0.224 0.000 1.195 1651 S CA -0.669 57.634 58.200 0.171 0.000 1.050 1651 S CB 1.748 65.036 63.200 0.146 0.000 1.012 1651 S HN 0.861 nan 8.310 nan 0.000 0.511 1652 M N 3.198 122.918 119.600 0.201 0.000 2.433 1652 M HA 0.667 5.148 4.480 0.001 0.000 0.290 1652 M C -1.921 174.509 176.300 0.216 0.000 1.173 1652 M CA -0.503 54.938 55.300 0.235 0.000 0.905 1652 M CB 1.748 34.479 32.600 0.219 0.000 1.692 1652 M HN 0.531 nan 8.290 nan 0.000 0.462 1653 V N 3.935 123.988 119.914 0.232 0.000 3.078 1653 V HA 0.786 4.907 4.120 0.001 0.000 0.311 1653 V C -1.686 174.553 176.094 0.241 0.000 1.138 1653 V CA -0.526 61.910 62.300 0.226 0.000 1.007 1653 V CB 2.748 34.688 31.823 0.195 0.000 1.045 1653 V HN 0.713 nan 8.190 nan 0.000 0.432 1654 V N 3.023 123.096 119.914 0.265 0.000 2.864 1654 V HA 0.894 5.014 4.120 0.001 0.000 0.314 1654 V C -0.348 175.868 176.094 0.205 0.000 1.073 1654 V CA 0.096 62.554 62.300 0.262 0.000 0.956 1654 V CB 2.355 34.382 31.823 0.340 0.000 1.023 1654 V HN 1.026 nan 8.190 nan 0.000 0.435 1655 S N 2.373 118.172 115.700 0.166 0.000 2.537 1655 S HA 0.633 5.103 4.470 0.001 0.000 0.270 1655 S C 0.312 174.954 174.600 0.069 0.000 1.142 1655 S CA 0.494 58.760 58.200 0.110 0.000 0.870 1655 S CB 1.486 64.752 63.200 0.110 0.000 1.112 1655 S HN 2.323 nan 8.310 nan 0.000 0.466 1656 G N 2.156 110.973 108.800 0.028 0.000 2.153 1656 G HA2 -0.183 3.778 3.960 0.001 0.000 0.252 1656 G HA3 -0.183 3.778 3.960 0.001 0.000 0.252 1656 G C -0.128 174.745 174.900 -0.044 0.000 0.994 1656 G CA 0.575 45.671 45.100 -0.007 0.000 0.698 1656 G HN 0.742 nan 8.290 nan 0.000 0.521 1657 L N 1.105 122.305 121.223 -0.038 0.000 2.379 1657 L HA 0.558 4.898 4.340 0.001 0.000 0.269 1657 L C 1.500 178.326 176.870 -0.073 0.000 1.084 1657 L CA -0.176 54.606 54.840 -0.098 0.000 0.802 1657 L CB 1.305 43.343 42.059 -0.035 0.000 1.175 1657 L HN 0.389 nan 8.230 nan 0.000 0.448 1658 T N -1.653 112.839 114.554 -0.103 0.000 2.868 1658 T HA 0.205 4.555 4.350 0.001 0.000 0.292 1658 T C -1.620 173.068 174.700 -0.019 0.000 1.028 1658 T CA -1.568 60.495 62.100 -0.062 0.000 1.059 1658 T CB 1.129 69.957 68.868 -0.067 0.000 0.991 1658 T HN 0.404 nan 8.240 nan 0.000 0.531 1659 P HA -0.210 nan 4.420 nan 0.000 0.217 1659 P C 1.199 178.545 177.300 0.077 0.000 1.162 1659 P CA 1.600 64.707 63.100 0.012 0.000 0.901 1659 P CB 0.069 31.762 31.700 -0.012 0.000 0.793 1660 E N -0.181 120.041 120.200 0.037 0.000 2.110 1660 E HA -0.188 4.163 4.350 0.001 0.000 0.193 1660 E C 2.148 178.778 176.600 0.049 0.000 0.988 1660 E CA 1.141 57.566 56.400 0.042 0.000 0.804 1660 E CB -0.407 29.301 29.700 0.014 0.000 0.745 1660 E HN 0.462 nan 8.360 nan 0.000 0.458 1661 E N -0.026 120.177 120.200 0.004 0.000 2.072 1661 E HA -0.167 4.184 4.350 0.001 0.000 0.191 1661 E C 1.739 178.379 176.600 0.066 0.000 0.985 1661 E CA 0.662 57.033 56.400 -0.048 0.000 0.801 1661 E CB -0.158 29.333 29.700 -0.349 0.000 0.750 1661 E HN 0.205 nan 8.360 nan 0.000 0.452 1662 F N 0.857 120.787 119.950 -0.035 0.000 2.202 1662 F HA -0.236 4.292 4.527 0.001 0.000 0.301 1662 F C 1.959 177.809 175.800 0.083 0.000 1.082 1662 F CA 1.105 59.119 58.000 0.023 0.000 1.313 1662 F CB 0.104 39.103 39.000 -0.002 0.000 1.024 1662 F HN 0.003 nan 8.300 nan 0.000 0.495 1663 M N -0.069 119.633 119.600 0.170 0.000 2.175 1663 M HA -0.111 4.370 4.480 0.001 0.000 0.264 1663 M C 2.156 178.488 176.300 0.054 0.000 1.063 1663 M CA 1.364 56.746 55.300 0.138 0.000 1.119 1663 M CB -1.228 31.461 32.600 0.148 0.000 1.377 1663 M HN 0.156 nan 8.290 nan 0.000 0.415 1664 L N -1.155 120.087 121.223 0.033 0.000 2.191 1664 L HA -0.169 4.171 4.340 0.001 0.000 0.212 1664 L C 2.137 178.990 176.870 -0.028 0.000 1.103 1664 L CA 0.515 55.355 54.840 -0.000 0.000 0.769 1664 L CB -0.475 41.593 42.059 0.016 0.000 0.908 1664 L HN 0.083 nan 8.230 nan 0.000 0.438 1665 V N -1.611 118.269 119.914 -0.058 0.000 2.591 1665 V HA -0.287 3.833 4.120 0.001 0.000 0.249 1665 V C 2.013 178.058 176.094 -0.081 0.000 1.053 1665 V CA 1.382 63.630 62.300 -0.087 0.000 1.068 1665 V CB -0.596 31.129 31.823 -0.164 0.000 0.689 1665 V HN 0.426 nan 8.190 nan 0.000 0.462 1666 Y N 0.845 120.950 120.300 -0.325 0.000 2.263 1666 Y HA -0.135 4.415 4.550 0.001 0.000 0.292 1666 Y C 2.659 178.478 175.900 -0.136 0.000 1.130 1666 Y CA 1.569 59.518 58.100 -0.250 0.000 1.179 1666 Y CB 0.143 38.468 38.460 -0.224 0.000 0.998 1666 Y HN 0.037 nan 8.280 nan 0.000 0.532 1667 K N 0.126 120.409 120.400 -0.195 0.000 2.155 1667 K HA -0.185 4.135 4.320 0.001 0.000 0.203 1667 K C 1.900 178.362 176.600 -0.230 0.000 1.052 1667 K CA 1.179 57.310 56.287 -0.261 0.000 0.948 1667 K CB -0.537 31.875 32.500 -0.147 0.000 0.728 1667 K HN 0.418 nan 8.250 nan 0.000 0.448 1668 F N 1.339 121.114 119.950 -0.292 0.000 2.259 1668 F HA -0.024 4.504 4.527 0.001 0.000 0.298 1668 F C 1.982 177.605 175.800 -0.296 0.000 1.088 1668 F CA 1.022 58.834 58.000 -0.314 0.000 1.358 1668 F CB -0.237 38.590 39.000 -0.288 0.000 1.040 1668 F HN 0.041 nan 8.300 nan 0.000 0.505 1669 A N 1.717 124.410 122.820 -0.212 0.000 1.845 1669 A HA -0.227 4.094 4.320 0.001 0.000 0.215 1669 A C 2.250 179.649 177.584 -0.307 0.000 1.195 1669 A CA 2.080 53.992 52.037 -0.208 0.000 0.616 1669 A CB -0.844 18.133 19.000 -0.039 0.000 0.832 1669 A HN 0.556 nan 8.150 nan 0.000 0.443 1670 R N -0.663 119.636 120.500 -0.335 0.000 2.297 1670 R HA 0.105 4.445 4.340 0.001 0.000 0.197 1670 R C 1.655 177.655 176.300 -0.500 0.000 0.943 1670 R CA 1.185 57.084 56.100 -0.336 0.000 1.038 1670 R CB -0.199 29.941 30.300 -0.267 0.000 0.957 1670 R HN 0.361 nan 8.270 nan 0.000 0.484 1671 K N 0.960 121.000 120.400 -0.599 0.000 2.097 1671 K HA -0.114 4.206 4.320 0.001 0.000 0.205 1671 K C 0.651 176.696 176.600 -0.926 0.000 1.050 1671 K CA 1.387 57.228 56.287 -0.744 0.000 0.938 1671 K CB 0.083 32.107 32.500 -0.794 0.000 0.718 1671 K HN 0.362 nan 8.250 nan 0.000 0.442 1672 H N -0.408 118.281 119.070 -0.634 0.000 2.486 1672 H HA 0.218 4.774 4.556 0.001 0.000 0.284 1672 H C -0.207 174.927 175.328 -0.324 0.000 1.103 1672 H CA 0.278 56.013 56.048 -0.522 0.000 1.089 1672 H CB 0.112 29.534 29.762 -0.567 0.000 1.603 1672 H HN 0.355 nan 8.280 nan 0.000 0.557 1673 H N -1.080 117.898 119.070 -0.153 0.000 3.898 1673 H HA -0.164 4.392 4.556 0.001 0.000 0.171 1673 H C 0.827 176.112 175.328 -0.072 0.000 0.920 1673 H CA 1.082 57.071 56.048 -0.098 0.000 1.238 1673 H CB -1.890 27.835 29.762 -0.062 0.000 0.997 1673 H HN 0.461 nan 8.280 nan 0.000 0.380 1674 I N 1.789 122.353 120.570 -0.010 0.000 2.588 1674 I HA 0.224 4.395 4.170 0.001 0.000 0.283 1674 I C 1.116 177.253 176.117 0.033 0.000 1.119 1674 I CA 0.128 61.436 61.300 0.013 0.000 1.419 1674 I CB 0.968 38.963 38.000 -0.009 0.000 1.394 1674 I HN 0.109 nan 8.210 nan 0.000 0.562 1675 T N 5.060 119.653 114.554 0.066 0.000 2.834 1675 T HA 0.370 4.720 4.350 0.001 0.000 0.298 1675 T C -0.419 174.346 174.700 0.108 0.000 0.966 1675 T CA -0.690 61.461 62.100 0.086 0.000 1.141 1675 T CB 1.148 70.068 68.868 0.086 0.000 0.905 1675 T HN 0.540 nan 8.240 nan 0.000 0.535 1676 L N 4.075 125.371 121.223 0.122 0.000 2.295 1676 L HA 0.510 4.850 4.340 0.001 0.000 0.281 1676 L C 0.346 177.309 176.870 0.155 0.000 1.018 1676 L CA -0.132 54.794 54.840 0.144 0.000 0.841 1676 L CB 1.138 43.276 42.059 0.130 0.000 1.218 1676 L HN 0.976 nan 8.230 nan 0.000 0.424 1677 T N 2.179 116.827 114.554 0.157 0.000 2.816 1677 T HA 0.168 4.519 4.350 0.001 0.000 0.282 1677 T C 1.018 175.817 174.700 0.165 0.000 0.993 1677 T CA 0.444 62.628 62.100 0.141 0.000 0.994 1677 T CB 0.864 69.807 68.868 0.126 0.000 1.025 1677 T HN 0.861 nan 8.240 nan 0.000 0.529 1678 N N 0.397 119.170 118.700 0.121 0.000 2.132 1678 N HA 0.160 4.901 4.740 0.001 0.000 0.187 1678 N C 0.613 176.181 175.510 0.096 0.000 1.038 1678 N CA 1.111 54.219 53.050 0.095 0.000 0.846 1678 N CB -0.070 38.441 38.487 0.040 0.000 1.012 1678 N HN 0.638 nan 8.380 nan 0.000 0.429 1679 L N -1.511 119.767 121.223 0.091 0.000 2.301 1679 L HA 0.565 4.905 4.340 0.001 0.000 0.264 1679 L C -0.417 176.533 176.870 0.132 0.000 1.016 1679 L CA -1.199 53.702 54.840 0.103 0.000 0.821 1679 L CB 1.258 43.366 42.059 0.080 0.000 1.346 1679 L HN -0.046 nan 8.230 nan 0.000 0.429 1680 I N 2.490 123.157 120.570 0.162 0.000 2.664 1680 I HA 0.207 4.377 4.170 0.001 0.000 0.284 1680 I C 0.416 176.693 176.117 0.267 0.000 1.154 1680 I CA 1.023 62.446 61.300 0.205 0.000 1.402 1680 I CB 0.374 38.492 38.000 0.198 0.000 1.395 1680 I HN 0.929 nan 8.210 nan 0.000 0.545 1681 T N 2.049 116.744 114.554 0.234 0.000 2.841 1681 T HA 0.487 4.837 4.350 0.001 0.000 0.276 1681 T C 0.831 175.715 174.700 0.306 0.000 1.003 1681 T CA -0.510 61.709 62.100 0.199 0.000 0.995 1681 T CB 1.000 69.918 68.868 0.083 0.000 1.260 1681 T HN 0.546 nan 8.240 nan 0.000 0.581 1682 E N 0.396 120.725 120.200 0.215 0.000 2.077 1682 E HA -0.065 4.285 4.350 0.001 0.000 0.193 1682 E C 2.030 178.728 176.600 0.162 0.000 0.989 1682 E CA 1.172 57.721 56.400 0.249 0.000 0.800 1682 E CB -0.288 29.506 29.700 0.156 0.000 0.746 1682 E HN 0.733 nan 8.360 nan 0.000 0.452 1683 E N 0.426 120.697 120.200 0.119 0.000 2.097 1683 E HA -0.087 4.263 4.350 0.001 0.000 0.196 1683 E C 0.171 176.848 176.600 0.128 0.000 1.000 1683 E CA 1.102 57.566 56.400 0.106 0.000 0.804 1683 E CB -0.329 29.424 29.700 0.089 0.000 0.740 1683 E HN 0.106 nan 8.360 nan 0.000 0.454 1684 T N 0.392 115.033 114.554 0.146 0.000 2.867 1684 T HA -0.028 4.322 4.350 0.001 0.000 0.290 1684 T C 1.024 175.810 174.700 0.143 0.000 1.025 1684 T CA 1.029 63.226 62.100 0.162 0.000 1.146 1684 T CB 0.586 69.555 68.868 0.168 0.000 1.024 1684 T HN 0.353 nan 8.240 nan 0.000 0.519 1685 T N -0.423 114.245 114.554 0.190 0.000 2.958 1685 T HA 0.179 4.530 4.350 0.001 0.000 0.256 1685 T C 0.089 174.771 174.700 -0.030 0.000 0.983 1685 T CA -0.154 62.014 62.100 0.114 0.000 0.924 1685 T CB 0.146 69.136 68.868 0.202 0.000 1.136 1685 T HN 0.634 nan 8.240 nan 0.000 0.506 1686 H N 0.446 119.616 119.070 0.168 0.000 2.744 1686 H HA 0.699 5.255 4.556 0.001 0.000 0.339 1686 H C -1.316 174.109 175.328 0.162 0.000 1.004 1686 H CA -0.645 55.508 56.048 0.175 0.000 1.257 1686 H CB 1.967 31.824 29.762 0.158 0.000 1.552 1686 H HN 0.022 nan 8.280 nan 0.000 0.522 1687 V N 4.381 124.424 119.914 0.216 0.000 2.409 1687 V HA 0.288 4.408 4.120 0.001 0.000 0.291 1687 V C -0.335 175.892 176.094 0.221 0.000 1.020 1687 V CA -0.831 61.585 62.300 0.193 0.000 0.848 1687 V CB 1.696 33.589 31.823 0.116 0.000 0.990 1687 V HN 0.516 nan 8.190 nan 0.000 0.430 1688 V N 6.132 126.197 119.914 0.253 0.000 2.350 1688 V HA 0.493 4.614 4.120 0.001 0.000 0.276 1688 V C 0.046 176.290 176.094 0.249 0.000 1.028 1688 V CA -0.387 62.083 62.300 0.283 0.000 0.860 1688 V CB 1.320 33.339 31.823 0.326 0.000 0.990 1688 V HN 0.711 nan 8.190 nan 0.000 0.453 1689 M N 3.797 123.551 119.600 0.258 0.000 2.364 1689 M HA 0.461 4.942 4.480 0.001 0.000 0.334 1689 M C -0.313 176.134 176.300 0.245 0.000 1.107 1689 M CA -1.309 54.120 55.300 0.215 0.000 0.988 1689 M CB 1.449 34.173 32.600 0.207 0.000 1.673 1689 M HN 0.531 nan 8.290 nan 0.000 0.441 1690 K N 2.462 122.955 120.400 0.155 0.000 2.412 1690 K HA 0.200 4.521 4.320 0.001 0.000 0.284 1690 K C 0.068 176.797 176.600 0.215 0.000 1.046 1690 K CA 0.369 56.744 56.287 0.148 0.000 0.999 1690 K CB 0.384 32.884 32.500 -0.000 0.000 0.941 1690 K HN 0.876 nan 8.250 nan 0.000 0.474 1691 T N -0.137 114.648 114.554 0.385 0.000 2.598 1691 T HA 0.408 4.758 4.350 0.001 0.000 0.254 1691 T C -0.111 174.810 174.700 0.367 0.000 0.889 1691 T CA -0.062 62.249 62.100 0.353 0.000 1.091 1691 T CB 0.863 69.981 68.868 0.416 0.000 1.437 1691 T HN 0.569 nan 8.240 nan 0.000 0.542 1692 D N -1.129 119.334 120.400 0.106 0.000 2.523 1692 D HA 0.430 5.071 4.640 0.001 0.000 0.269 1692 D C 0.717 176.758 176.300 -0.433 0.000 1.374 1692 D CA 0.386 54.346 54.000 -0.066 0.000 0.820 1692 D CB -0.568 40.226 40.800 -0.011 0.000 1.211 1692 D HN 1.205 nan 8.370 nan 0.000 0.502 1696 V N 1.233 121.216 119.914 0.116 0.000 2.350 1696 V HA 0.464 4.585 4.120 0.001 0.000 0.276 1696 V C 0.703 176.831 176.094 0.055 0.000 1.028 1696 V CA -1.112 61.234 62.300 0.078 0.000 0.860 1696 V CB 0.800 32.647 31.823 0.040 0.000 0.990 1696 V HN 0.719 nan 8.190 nan 0.000 0.453 1697 C N 2.983 122.287 119.300 0.007 0.000 2.365 1697 C HA 0.732 5.192 4.460 0.001 0.000 0.374 1697 C C 0.303 175.205 174.990 -0.145 0.000 1.318 1697 C CA -0.768 58.217 59.018 -0.056 0.000 2.239 1697 C CB 0.564 28.242 27.740 -0.103 0.000 2.144 1697 C HN 0.869 nan 8.230 nan 0.000 0.581 1698 E N -0.430 119.671 120.200 -0.164 0.000 2.254 1698 E HA 0.369 4.719 4.350 0.001 0.000 0.261 1698 E C -0.557 175.822 176.600 -0.368 0.000 1.051 1698 E CA -0.589 55.698 56.400 -0.189 0.000 0.902 1698 E CB 0.767 30.409 29.700 -0.097 0.000 1.168 1698 E HN 0.527 nan 8.360 nan 0.000 0.423 1699 R N 1.491 121.801 120.500 -0.316 0.000 2.230 1699 R HA 0.155 4.495 4.340 0.001 0.000 0.337 1699 R C -0.498 175.608 176.300 -0.324 0.000 1.063 1699 R CA -0.029 55.794 56.100 -0.462 0.000 0.935 1699 R CB 0.367 30.543 30.300 -0.207 0.000 1.121 1699 R HN 0.547 nan 8.270 nan 0.000 0.486 1700 T N -0.089 114.257 114.554 -0.347 0.000 2.940 1700 T HA 0.181 4.532 4.350 0.001 0.000 0.288 1700 T C 1.017 175.660 174.700 -0.094 0.000 1.045 1700 T CA -0.979 61.046 62.100 -0.124 0.000 1.018 1700 T CB 1.276 70.127 68.868 -0.028 0.000 1.151 1700 T HN 0.397 nan 8.240 nan 0.000 0.529 1701 L N 1.218 122.520 121.223 0.133 0.000 2.012 1701 L HA 0.082 4.422 4.340 0.001 0.000 0.210 1701 L C 2.513 179.492 176.870 0.182 0.000 1.073 1701 L CA 1.798 56.798 54.840 0.266 0.000 0.748 1701 L CB -0.791 41.391 42.059 0.205 0.000 0.891 1701 L HN 0.773 nan 8.230 nan 0.000 0.431 1702 K N -1.590 118.882 120.400 0.120 0.000 2.280 1702 K HA -0.215 4.105 4.320 0.001 0.000 0.202 1702 K C 2.043 178.688 176.600 0.075 0.000 1.047 1702 K CA 1.596 57.947 56.287 0.106 0.000 0.942 1702 K CB -0.416 32.151 32.500 0.112 0.000 0.739 1702 K HN 0.447 nan 8.250 nan 0.000 0.457 1703 Y N 0.727 120.962 120.300 -0.108 0.000 2.153 1703 Y HA -0.167 4.383 4.550 0.001 0.000 0.289 1703 Y C 1.751 177.556 175.900 -0.158 0.000 1.127 1703 Y CA 1.295 59.284 58.100 -0.185 0.000 1.131 1703 Y CB -0.444 37.812 38.460 -0.339 0.000 0.995 1703 Y HN -0.104 nan 8.280 nan 0.000 0.505 1704 F N 0.101 119.998 119.950 -0.088 0.000 2.069 1704 F HA -0.272 4.255 4.527 0.001 0.000 0.298 1704 F C 2.288 177.928 175.800 -0.267 0.000 1.113 1704 F CA 1.438 59.315 58.000 -0.207 0.000 1.214 1704 F CB -0.662 38.306 39.000 -0.054 0.000 0.978 1704 F HN 0.012 nan 8.300 nan 0.000 0.474 1705 L N -0.221 121.001 121.223 -0.002 0.000 2.191 1705 L HA -0.148 4.192 4.340 0.001 0.000 0.212 1705 L C 2.722 179.457 176.870 -0.226 0.000 1.103 1705 L CA 1.128 55.857 54.840 -0.186 0.000 0.769 1705 L CB -1.263 40.709 42.059 -0.146 0.000 0.908 1705 L HN 0.259 nan 8.230 nan 0.000 0.438 1706 G N 0.200 108.894 108.800 -0.176 0.000 2.432 1706 G HA2 -0.184 3.776 3.960 0.001 0.000 0.219 1706 G HA3 -0.184 3.776 3.960 0.001 0.000 0.219 1706 G C 1.578 176.306 174.900 -0.287 0.000 1.135 1706 G CA 0.606 45.592 45.100 -0.190 0.000 0.767 1706 G HN 0.307 nan 8.290 nan 0.000 0.550 1707 I N 0.962 121.318 120.570 -0.358 0.000 2.339 1707 I HA 0.001 4.172 4.170 0.001 0.000 0.245 1707 I C 3.250 179.145 176.117 -0.372 0.000 1.096 1707 I CA 0.715 61.783 61.300 -0.386 0.000 1.408 1707 I CB -0.226 37.547 38.000 -0.378 0.000 1.092 1707 I HN 0.202 nan 8.210 nan 0.000 0.423 1708 A N 0.941 123.588 122.820 -0.288 0.000 1.948 1708 A HA -0.175 4.145 4.320 0.001 0.000 0.220 1708 A C 2.204 179.594 177.584 -0.323 0.000 1.177 1708 A CA 2.086 53.959 52.037 -0.274 0.000 0.636 1708 A CB -1.292 17.519 19.000 -0.315 0.000 0.815 1708 A HN 0.493 nan 8.150 nan 0.000 0.449 1709 G N -1.871 106.722 108.800 -0.345 0.000 3.141 1709 G HA2 0.390 4.350 3.960 0.001 0.000 0.218 1709 G HA3 0.390 4.350 3.960 0.001 0.000 0.218 1709 G C 1.031 175.768 174.900 -0.272 0.000 1.170 1709 G CA 0.515 45.442 45.100 -0.288 0.000 0.769 1709 G HN 1.566 nan 8.290 nan 0.000 0.546 1710 G N 0.232 108.814 108.800 -0.363 0.000 2.356 1710 G HA2 -0.293 3.667 3.960 0.001 0.000 0.296 1710 G HA3 -0.293 3.667 3.960 0.001 0.000 0.296 1710 G C 0.344 175.002 174.900 -0.403 0.000 1.022 1710 G CA 0.805 45.654 45.100 -0.418 0.000 0.961 1710 G HN 0.623 nan 8.290 nan 0.000 0.510 1711 K N -1.734 118.447 120.400 -0.366 0.000 2.267 1711 K HA 0.524 4.845 4.320 0.001 0.000 0.236 1711 K C -0.021 176.319 176.600 -0.433 0.000 1.030 1711 K CA -1.056 55.027 56.287 -0.339 0.000 0.930 1711 K CB 0.915 33.309 32.500 -0.177 0.000 1.182 1711 K HN 0.196 nan 8.250 nan 0.000 0.474 1712 W N 1.466 122.533 121.300 -0.389 0.000 2.446 1712 W HA 0.186 4.846 4.660 0.001 0.000 0.316 1712 W C -0.591 175.781 176.519 -0.244 0.000 1.376 1712 W CA -0.512 56.593 57.345 -0.400 0.000 1.300 1712 W CB 0.526 29.591 29.460 -0.658 0.000 1.351 1712 W HN 0.044 nan 8.180 nan 0.000 0.530 1713 V N 5.957 125.883 119.914 0.020 0.000 2.277 1713 V HA 0.350 4.471 4.120 0.001 0.000 0.269 1713 V C -0.201 175.956 176.094 0.105 0.000 1.036 1713 V CA -0.916 61.411 62.300 0.045 0.000 0.821 1713 V CB 0.324 32.124 31.823 -0.038 0.000 1.052 1713 V HN 0.224 nan 8.190 nan 0.000 0.462 1714 V N 3.233 123.227 119.914 0.133 0.000 2.588 1714 V HA 0.467 4.587 4.120 0.001 0.000 0.304 1714 V C 0.562 176.788 176.094 0.220 0.000 1.042 1714 V CA -0.407 61.953 62.300 0.100 0.000 0.877 1714 V CB 2.167 33.918 31.823 -0.120 0.000 0.996 1714 V HN 0.878 nan 8.190 nan 0.000 0.425 1715 S N 3.013 118.887 115.700 0.289 0.000 2.563 1715 S HA -0.044 4.427 4.470 0.001 0.000 0.269 1715 S C 0.980 175.847 174.600 0.444 0.000 1.364 1715 S CA 0.675 59.140 58.200 0.441 0.000 1.010 1715 S CB 0.192 63.787 63.200 0.657 0.000 0.877 1715 S HN 0.775 nan 8.310 nan 0.000 0.549 1716 Y N 2.897 123.377 120.300 0.300 0.000 2.263 1716 Y HA -0.028 4.523 4.550 0.001 0.000 0.292 1716 Y C 1.420 177.336 175.900 0.026 0.000 1.130 1716 Y CA 1.491 59.654 58.100 0.104 0.000 1.179 1716 Y CB -0.351 38.094 38.460 -0.026 0.000 0.998 1716 Y HN 0.738 nan 8.280 nan 0.000 0.532 1717 F N -0.849 119.120 119.950 0.031 0.000 2.529 1717 F HA -0.198 4.330 4.527 0.001 0.000 0.297 1717 F C 1.827 177.479 175.800 -0.247 0.000 1.114 1717 F CA 1.193 59.166 58.000 -0.044 0.000 1.467 1717 F CB -0.643 38.539 39.000 0.303 0.000 1.096 1717 F HN 0.353 nan 8.300 nan 0.000 0.586 1718 W N 0.298 121.335 121.300 -0.438 0.000 2.381 1718 W HA -0.126 4.534 4.660 0.001 0.000 0.301 1718 W C 1.937 177.947 176.519 -0.848 0.000 1.205 1718 W CA 1.538 58.275 57.345 -1.013 0.000 1.285 1718 W CB -0.683 28.430 29.460 -0.578 0.000 1.133 1718 W HN -0.189 nan 8.180 nan 0.000 0.521 1719 V N 1.031 120.371 119.914 -0.956 0.000 2.453 1719 V HA -0.256 3.864 4.120 0.001 0.000 0.247 1719 V C 2.379 177.889 176.094 -0.974 0.000 1.048 1719 V CA 2.466 63.964 62.300 -1.337 0.000 1.049 1719 V CB -1.569 29.596 31.823 -1.097 0.000 0.672 1719 V HN 0.335 nan 8.190 nan 0.000 0.457 1720 T N -1.717 112.331 114.554 -0.843 0.000 2.812 1720 T HA -0.166 4.185 4.350 0.001 0.000 0.264 1720 T C 1.748 176.242 174.700 -0.343 0.000 1.042 1720 T CA 0.859 62.617 62.100 -0.571 0.000 1.140 1720 T CB -0.262 68.241 68.868 -0.609 0.000 0.870 1720 T HN 0.349 nan 8.240 nan 0.000 0.445 1721 Q N 0.605 120.227 119.800 -0.296 0.000 2.451 1721 Q HA 0.207 4.547 4.340 0.001 0.000 0.206 1721 Q C 2.331 178.226 176.000 -0.175 0.000 0.947 1721 Q CA 0.439 56.171 55.803 -0.119 0.000 0.937 1721 Q CB -0.045 28.757 28.738 0.106 0.000 1.025 1721 Q HN 0.550 nan 8.270 nan 0.000 0.511 1722 S N 0.172 115.650 115.700 -0.369 0.000 2.406 1722 S HA 0.080 4.550 4.470 0.001 0.000 0.224 1722 S C 1.864 176.381 174.600 -0.138 0.000 1.030 1722 S CA 0.080 58.102 58.200 -0.296 0.000 0.958 1722 S CB 0.164 63.027 63.200 -0.561 0.000 0.811 1722 S HN 0.267 nan 8.310 nan 0.000 0.489 1723 I N 1.100 121.559 120.570 -0.185 0.000 2.353 1723 I HA -0.085 4.086 4.170 0.001 0.000 0.248 1723 I C 2.534 178.611 176.117 -0.067 0.000 1.119 1723 I CA 1.013 62.262 61.300 -0.085 0.000 1.417 1723 I CB -0.254 37.676 38.000 -0.117 0.000 1.078 1723 I HN 0.267 nan 8.210 nan 0.000 0.421 1724 K N 0.818 121.167 120.400 -0.085 0.000 2.209 1724 K HA -0.193 4.128 4.320 0.001 0.000 0.204 1724 K C 1.765 178.356 176.600 -0.016 0.000 1.048 1724 K CA 1.311 57.572 56.287 -0.044 0.000 0.940 1724 K CB 0.112 32.591 32.500 -0.035 0.000 0.729 1724 K HN 0.240 nan 8.250 nan 0.000 0.451 1725 E N -0.603 119.588 120.200 -0.014 0.000 2.481 1725 E HA 0.027 4.377 4.350 0.001 0.000 0.198 1725 E C -0.051 176.553 176.600 0.007 0.000 1.027 1725 E CA -0.106 56.299 56.400 0.008 0.000 0.900 1725 E CB 0.455 30.173 29.700 0.030 0.000 0.993 1725 E HN 0.101 nan 8.360 nan 0.000 0.482 1726 R N -0.096 120.405 120.500 0.002 0.000 3.884 1726 R HA -0.118 4.222 4.340 0.001 0.000 0.464 1726 R C -0.539 175.779 176.300 0.030 0.000 0.963 1726 R CA 1.070 57.179 56.100 0.014 0.000 1.408 1726 R CB -1.113 29.191 30.300 0.007 0.000 2.054 1726 R HN 0.047 nan 8.270 nan 0.000 0.522 1727 K N 0.078 120.490 120.400 0.019 0.000 2.443 1727 K HA 0.355 4.676 4.320 0.001 0.000 0.251 1727 K C 0.021 176.604 176.600 -0.029 0.000 0.972 1727 K CA -0.801 55.483 56.287 -0.004 0.000 0.833 1727 K CB 1.556 34.052 32.500 -0.007 0.000 1.317 1727 K HN 0.024 nan 8.250 nan 0.000 0.441 1728 M N 3.643 123.169 119.600 -0.123 0.000 2.217 1728 M HA 0.123 4.603 4.480 0.001 0.000 0.352 1728 M C -0.708 175.619 176.300 0.044 0.000 1.376 1728 M CA 0.034 55.274 55.300 -0.100 0.000 1.107 1728 M CB 0.137 32.566 32.600 -0.285 0.000 1.723 1728 M HN 0.453 nan 8.290 nan 0.000 0.461 1729 L N 3.931 125.247 121.223 0.155 0.000 2.472 1729 L HA 0.350 4.690 4.340 0.001 0.000 0.256 1729 L C 0.109 177.199 176.870 0.367 0.000 1.111 1729 L CA -0.906 54.096 54.840 0.271 0.000 0.800 1729 L CB 0.779 43.041 42.059 0.338 0.000 1.286 1729 L HN 0.673 nan 8.230 nan 0.000 0.479 1730 N N -0.035 118.829 118.700 0.273 0.000 2.514 1730 N HA 0.101 4.842 4.740 0.001 0.000 0.277 1730 N C 0.182 175.698 175.510 0.010 0.000 1.126 1730 N CA -0.200 52.925 53.050 0.126 0.000 0.978 1730 N CB 0.955 39.490 38.487 0.080 0.000 1.106 1730 N HN 0.412 nan 8.380 nan 0.000 0.461 1731 E N 0.386 120.377 120.200 -0.349 0.000 2.216 1731 E HA -0.089 4.261 4.350 0.001 0.000 0.192 1731 E C 0.707 177.020 176.600 -0.478 0.000 0.988 1731 E CA 0.941 56.874 56.400 -0.779 0.000 0.834 1731 E CB -0.106 28.793 29.700 -1.335 0.000 0.772 1731 E HN 0.558 nan 8.360 nan 0.000 0.479 1732 H N 0.287 119.129 119.070 -0.379 0.000 2.489 1732 H HA -0.077 4.480 4.556 0.001 0.000 0.295 1732 H C 0.810 176.101 175.328 -0.063 0.000 1.082 1732 H CA 1.542 57.562 56.048 -0.045 0.000 1.295 1732 H CB 0.033 29.802 29.762 0.011 0.000 1.380 1732 H HN 0.138 nan 8.280 nan 0.000 0.548 1733 D N -1.450 118.946 120.400 -0.007 0.000 2.389 1733 D HA 0.054 4.695 4.640 0.001 0.000 0.206 1733 D C 0.164 176.187 176.300 -0.462 0.000 1.055 1733 D CA 0.288 54.174 54.000 -0.189 0.000 0.856 1733 D CB 0.196 40.886 40.800 -0.185 0.000 0.957 1733 D HN 0.295 nan 8.370 nan 0.000 0.509 1734 F N 1.218 121.015 119.950 -0.255 0.000 2.772 1734 F HA 0.275 4.802 4.527 0.001 0.000 0.302 1734 F C 0.642 176.238 175.800 -0.340 0.000 1.136 1734 F CA -0.465 57.352 58.000 -0.305 0.000 1.322 1734 F CB 0.260 39.227 39.000 -0.056 0.000 0.967 1734 F HN -0.315 nan 8.300 nan 0.000 0.513 1735 E N 0.516 120.567 120.200 -0.248 0.000 2.383 1735 E HA 0.129 4.479 4.350 0.001 0.000 0.264 1735 E C -0.243 176.261 176.600 -0.159 0.000 1.050 1735 E CA -0.403 55.920 56.400 -0.128 0.000 0.896 1735 E CB 1.804 31.458 29.700 -0.076 0.000 0.982 1735 E HN -0.029 nan 8.360 nan 0.000 0.424 1736 V N 4.496 124.422 119.914 0.020 0.000 2.637 1736 V HA -0.003 4.118 4.120 0.001 0.000 0.296 1736 V C 0.933 177.054 176.094 0.045 0.000 1.046 1736 V CA 0.223 62.590 62.300 0.112 0.000 1.066 1736 V CB 0.567 32.509 31.823 0.199 0.000 0.968 1736 V HN 0.683 nan 8.190 nan 0.000 0.483 1737 R N 4.752 125.297 120.500 0.075 0.000 2.072 1737 R HA 0.391 4.732 4.340 0.001 0.000 0.214 1737 R C 0.759 177.033 176.300 -0.044 0.000 1.168 1737 R CA 0.919 57.002 56.100 -0.029 0.000 1.020 1737 R CB -0.430 29.884 30.300 0.025 0.000 0.914 1737 R HN 0.758 nan 8.270 nan 0.000 0.449 1738 G N 0.198 109.047 108.800 0.082 0.000 3.021 1738 G HA2 0.426 4.386 3.960 0.001 0.000 0.290 1738 G HA3 0.426 4.386 3.960 0.001 0.000 0.290 1738 G C -1.230 173.716 174.900 0.077 0.000 1.291 1738 G CA 0.106 45.306 45.100 0.165 0.000 0.834 1738 G HN 0.216 nan 8.290 nan 0.000 0.564 1739 D N -3.420 117.017 120.400 0.061 0.000 2.295 1739 D HA 0.274 4.914 4.640 0.001 0.000 0.088 1739 D C 0.453 176.750 176.300 -0.005 0.000 1.406 1739 D CA 0.694 54.660 54.000 -0.057 0.000 1.347 1739 D CB 0.945 41.612 40.800 -0.223 0.000 2.470 1739 D HN 0.809 nan 8.370 nan 0.000 0.195 1740 V N -0.236 119.689 119.914 0.018 0.000 3.283 1740 V HA 0.183 4.303 4.120 0.001 0.000 0.265 1740 V C 1.401 177.539 176.094 0.073 0.000 1.672 1740 V CA 0.258 62.583 62.300 0.042 0.000 1.020 1740 V CB 0.963 32.804 31.823 0.029 0.000 0.854 1740 V HN 0.286 nan 8.190 nan 0.000 0.408 1741 V N 2.273 122.249 119.914 0.103 0.000 2.261 1741 V HA -0.104 4.016 4.120 0.001 0.000 0.246 1741 V C 1.022 177.161 176.094 0.075 0.000 1.047 1741 V CA 2.355 64.728 62.300 0.123 0.000 1.015 1741 V CB -0.705 31.224 31.823 0.177 0.000 0.642 1741 V HN 0.885 nan 8.190 nan 0.000 0.446 1742 N N 0.070 118.812 118.700 0.069 0.000 2.459 1742 N HA 0.507 5.247 4.740 0.001 0.000 0.288 1742 N C 0.087 175.645 175.510 0.080 0.000 1.186 1742 N CA -0.006 53.048 53.050 0.007 0.000 0.917 1742 N CB 0.756 39.143 38.487 -0.167 0.000 1.219 1742 N HN 0.172 nan 8.380 nan 0.000 0.525 1743 G N -0.790 108.057 108.800 0.079 0.000 2.716 1743 G HA2 0.129 4.089 3.960 0.001 0.000 0.251 1743 G HA3 0.129 4.089 3.960 0.001 0.000 0.251 1743 G C 0.806 175.809 174.900 0.172 0.000 1.224 1743 G CA -0.411 44.754 45.100 0.108 0.000 0.891 1743 G HN 0.845 nan 8.290 nan 0.000 0.561 1744 R N 0.090 120.661 120.500 0.118 0.000 2.127 1744 R HA -0.090 4.251 4.340 0.001 0.000 0.238 1744 R C 1.385 177.755 176.300 0.118 0.000 1.134 1744 R CA 1.745 57.909 56.100 0.107 0.000 0.975 1744 R CB -0.574 29.763 30.300 0.062 0.000 0.865 1744 R HN 0.548 nan 8.270 nan 0.000 0.447 1745 N N -0.448 118.337 118.700 0.142 0.000 2.226 1745 N HA 0.049 4.790 4.740 0.001 0.000 0.250 1745 N C 0.039 175.575 175.510 0.044 0.000 1.276 1745 N CA 0.614 53.723 53.050 0.099 0.000 0.924 1745 N CB -0.181 38.365 38.487 0.097 0.000 1.162 1745 N HN 0.551 nan 8.380 nan 0.000 0.416 1746 H N -1.885 117.209 119.070 0.040 0.000 1.452 1746 H HA -0.285 4.272 4.556 0.001 0.000 0.090 1746 H C 0.196 175.542 175.328 0.029 0.000 1.657 1746 H CA 1.627 57.696 56.048 0.035 0.000 1.901 1746 H CB -0.574 29.213 29.762 0.041 0.000 2.257 1746 H HN 0.377 nan 8.280 nan 0.000 0.961 1747 Q N -0.012 119.574 119.800 -0.358 0.000 2.013 1747 Q HA 0.371 4.712 4.340 0.001 0.000 0.158 1747 Q C 1.936 177.746 176.000 -0.315 0.000 0.517 1747 Q CA 0.485 56.118 55.803 -0.283 0.000 0.753 1747 Q CB 0.591 29.286 28.738 -0.072 0.000 1.005 1747 Q HN 1.096 nan 8.270 nan 0.000 0.393 1748 G N 1.482 110.282 108.800 -0.001 0.000 3.127 1748 G HA2 -0.274 3.686 3.960 0.001 0.000 0.280 1748 G HA3 -0.274 3.686 3.960 0.001 0.000 0.280 1748 G C -1.841 173.026 174.900 -0.055 0.000 1.491 1748 G CA 0.280 45.438 45.100 0.097 0.000 1.029 1748 G HN 0.291 nan 8.290 nan 0.000 0.582 1749 P HA -0.055 nan 4.420 nan 0.000 0.223 1749 P C 1.579 178.719 177.300 -0.267 0.000 1.140 1749 P CA 1.912 64.885 63.100 -0.213 0.000 0.783 1749 P CB -0.091 31.523 31.700 -0.145 0.000 0.759 1750 K N -0.135 120.141 120.400 -0.206 0.000 2.005 1750 K HA -0.004 4.317 4.320 0.001 0.000 0.206 1750 K C 2.060 178.526 176.600 -0.223 0.000 1.044 1750 K CA 1.199 57.355 56.287 -0.217 0.000 0.942 1750 K CB -0.377 32.037 32.500 -0.142 0.000 0.727 1750 K HN -0.035 nan 8.250 nan 0.000 0.439 1751 R N 0.097 120.512 120.500 -0.141 0.000 2.200 1751 R HA -0.067 4.273 4.340 0.001 0.000 0.234 1751 R C 2.167 178.316 176.300 -0.252 0.000 1.127 1751 R CA 1.032 57.080 56.100 -0.086 0.000 0.989 1751 R CB -0.409 29.932 30.300 0.068 0.000 0.869 1751 R HN 0.188 nan 8.270 nan 0.000 0.459 1752 A N 2.281 124.796 122.820 -0.508 0.000 1.855 1752 A HA -0.193 4.128 4.320 0.001 0.000 0.215 1752 A C 2.068 179.204 177.584 -0.747 0.000 1.191 1752 A CA 1.537 52.947 52.037 -1.046 0.000 0.613 1752 A CB -0.229 18.285 19.000 -0.809 0.000 0.829 1752 A HN 0.381 nan 8.150 nan 0.000 0.442 1753 R N -0.620 119.551 120.500 -0.548 0.000 2.359 1753 R HA 0.346 4.686 4.340 0.001 0.000 0.231 1753 R C 1.224 177.304 176.300 -0.365 0.000 0.913 1753 R CA 0.999 56.808 56.100 -0.485 0.000 1.075 1753 R CB -0.099 29.825 30.300 -0.626 0.000 1.087 1753 R HN 0.469 nan 8.270 nan 0.000 0.515 1754 E N 0.664 120.686 120.200 -0.298 0.000 2.065 1754 E HA 0.194 4.544 4.350 0.001 0.000 0.191 1754 E C 0.102 176.627 176.600 -0.125 0.000 0.960 1754 E CA 0.759 57.048 56.400 -0.184 0.000 0.824 1754 E CB 0.415 30.031 29.700 -0.140 0.000 0.793 1754 E HN 0.194 nan 8.360 nan 0.000 0.459 1755 S N 1.088 116.732 115.700 -0.094 0.000 3.548 1755 S HA 0.067 4.537 4.470 0.001 0.000 0.195 1755 S C 0.179 174.802 174.600 0.038 0.000 1.432 1755 S CA -0.254 57.947 58.200 0.002 0.000 1.087 1755 S CB 0.100 63.351 63.200 0.085 0.000 1.337 1755 S HN 0.304 nan 8.310 nan 0.000 0.505 1756 Q N -0.654 119.114 119.800 -0.054 0.000 2.247 1756 Q HA 0.163 4.503 4.340 0.001 0.000 0.211 1756 Q C -0.155 175.833 176.000 -0.020 0.000 0.861 1756 Q CA 0.054 55.834 55.803 -0.038 0.000 0.949 1756 Q CB -0.115 28.547 28.738 -0.128 0.000 1.115 1756 Q HN 0.146 nan 8.270 nan 0.000 0.507 1757 D N 1.407 121.796 120.400 -0.018 0.000 2.265 1757 D HA -0.091 4.549 4.640 0.001 0.000 0.208 1757 D C 0.017 176.318 176.300 0.002 0.000 0.977 1757 D CA 1.160 55.154 54.000 -0.010 0.000 0.871 1757 D CB 0.156 40.950 40.800 -0.010 0.000 0.925 1757 D HN 0.164 nan 8.370 nan 0.000 0.485 1758 R N -0.652 119.856 120.500 0.013 0.000 2.515 1758 R HA 0.290 4.630 4.340 0.001 0.000 0.278 1758 R C -1.244 175.065 176.300 0.015 0.000 1.107 1758 R CA -0.708 55.399 56.100 0.011 0.000 0.945 1758 R CB 1.313 31.614 30.300 0.003 0.000 1.219 1758 R HN -0.202 nan 8.270 nan 0.000 0.434 1759 K N 2.914 123.313 120.400 -0.003 0.000 2.098 1759 K HA 0.278 4.598 4.320 0.001 0.000 0.261 1759 K C 1.318 177.829 176.600 -0.149 0.000 0.987 1759 K CA -0.391 55.872 56.287 -0.040 0.000 0.916 1759 K CB 0.838 33.329 32.500 -0.014 0.000 1.039 1759 K HN 0.537 nan 8.250 nan 0.000 0.455 1760 I N -1.964 118.377 120.570 -0.382 0.000 2.202 1760 I HA -0.079 4.092 4.170 0.001 0.000 0.242 1760 I C 0.938 176.961 176.117 -0.158 0.000 1.091 1760 I CA 1.329 62.350 61.300 -0.465 0.000 1.368 1760 I CB -0.171 37.266 38.000 -0.939 0.000 1.058 1760 I HN 0.390 nan 8.210 nan 0.000 0.410 1761 F N 0.978 120.843 119.950 -0.141 0.000 2.696 1761 F HA 0.296 4.823 4.527 0.001 0.000 0.296 1761 F C 2.128 177.929 175.800 0.002 0.000 1.181 1761 F CA -0.653 57.315 58.000 -0.053 0.000 1.411 1761 F CB -0.264 38.696 39.000 -0.066 0.000 1.014 1761 F HN -0.027 nan 8.300 nan 0.000 0.512 1762 R N 0.923 121.507 120.500 0.140 0.000 2.264 1762 R HA -0.218 4.122 4.340 0.001 0.000 0.223 1762 R C 2.109 178.486 176.300 0.130 0.000 1.090 1762 R CA 1.822 57.984 56.100 0.102 0.000 0.857 1762 R CB -0.951 29.386 30.300 0.060 0.000 0.835 1762 R HN 0.382 nan 8.270 nan 0.000 0.428 1763 G N 0.172 109.056 108.800 0.140 0.000 3.424 1763 G HA2 0.234 4.195 3.960 0.001 0.000 0.263 1763 G HA3 0.234 4.195 3.960 0.001 0.000 0.263 1763 G C -0.232 174.814 174.900 0.243 0.000 1.310 1763 G CA -0.226 44.981 45.100 0.177 0.000 1.089 1763 G HN 0.035 nan 8.290 nan 0.000 0.534 1764 L N -0.250 121.095 121.223 0.204 0.000 2.329 1764 L HA 0.518 4.858 4.340 0.001 0.000 0.279 1764 L C -0.315 176.661 176.870 0.178 0.000 1.014 1764 L CA -0.777 54.184 54.840 0.202 0.000 0.814 1764 L CB 2.522 44.682 42.059 0.170 0.000 1.257 1764 L HN 0.033 nan 8.230 nan 0.000 0.424 1765 E N 3.407 123.726 120.200 0.198 0.000 2.102 1765 E HA 0.508 4.858 4.350 0.001 0.000 0.263 1765 E C -1.153 175.634 176.600 0.312 0.000 0.894 1765 E CA -0.409 56.130 56.400 0.233 0.000 0.746 1765 E CB 1.203 31.075 29.700 0.286 0.000 1.129 1765 E HN 0.464 nan 8.360 nan 0.000 0.416 1766 I N 3.054 123.748 120.570 0.207 0.000 2.607 1766 I HA 0.382 4.552 4.170 0.001 0.000 0.305 1766 I C -0.514 175.701 176.117 0.162 0.000 0.995 1766 I CA -0.899 60.523 61.300 0.205 0.000 1.148 1766 I CB 1.752 39.812 38.000 0.100 0.000 1.323 1766 I HN 0.564 nan 8.210 nan 0.000 0.461 1767 C N 5.511 124.945 119.300 0.223 0.000 2.446 1767 C HA 0.501 4.961 4.460 0.001 0.000 0.329 1767 C C -0.283 174.856 174.990 0.249 0.000 1.166 1767 C CA -0.740 58.371 59.018 0.155 0.000 1.341 1767 C CB -0.237 27.552 27.740 0.083 0.000 1.970 1767 C HN 0.865 nan 8.230 nan 0.000 0.452 1768 C N 5.845 125.274 119.300 0.215 0.000 2.218 1768 C HA 0.311 4.772 4.460 0.001 0.000 0.353 1768 C C -0.252 175.029 174.990 0.486 0.000 1.070 1768 C CA -0.155 59.064 59.018 0.334 0.000 1.497 1768 C CB -2.213 25.573 27.740 0.077 0.000 1.951 1768 C HN 0.853 nan 8.230 nan 0.000 0.493 1769 Y N 2.979 123.503 120.300 0.373 0.000 2.328 1769 Y HA 0.645 5.196 4.550 0.001 0.000 0.337 1769 Y C 0.662 176.685 175.900 0.206 0.000 1.008 1769 Y CA 1.522 59.785 58.100 0.271 0.000 1.129 1769 Y CB 0.686 39.288 38.460 0.237 0.000 1.185 1769 Y HN 0.945 nan 8.280 nan 0.000 0.476 1770 G N 5.208 113.764 108.800 -0.406 0.000 2.483 1770 G HA2 -0.111 3.849 3.960 0.001 0.000 0.521 1770 G HA3 -0.111 3.849 3.960 0.001 0.000 0.521 1770 G C -3.207 171.301 174.900 -0.653 0.000 1.278 1770 G CA -1.047 43.731 45.100 -0.537 0.000 0.965 1770 G HN 0.596 nan 8.290 nan 0.000 0.504 1771 P HA 0.752 nan 4.420 nan 0.000 0.281 1771 P C -0.863 175.990 177.300 -0.746 0.000 1.249 1771 P CA -0.350 62.394 63.100 -0.594 0.000 0.810 1771 P CB 0.519 31.886 31.700 -0.554 0.000 1.008 1772 F N -1.168 118.758 119.950 -0.041 0.000 2.588 1772 F HA 0.351 4.878 4.527 0.001 0.000 0.310 1772 F C 1.528 177.334 175.800 0.009 0.000 1.082 1772 F CA -0.363 57.644 58.000 0.011 0.000 0.929 1772 F CB 1.791 40.804 39.000 0.021 0.000 1.254 1772 F HN 0.253 nan 8.300 nan 0.000 0.455 1773 T N -2.563 112.113 114.554 0.203 0.000 2.980 1773 T HA 0.087 4.437 4.350 0.001 0.000 0.239 1773 T C 0.758 175.525 174.700 0.112 0.000 1.011 1773 T CA 0.664 62.836 62.100 0.119 0.000 1.171 1773 T CB -0.204 68.720 68.868 0.093 0.000 0.873 1773 T HN 0.423 nan 8.240 nan 0.000 0.431 1774 N N 0.581 119.357 118.700 0.126 0.000 2.401 1774 N HA 0.499 5.239 4.740 0.001 0.000 0.264 1774 N C -1.016 174.561 175.510 0.112 0.000 1.238 1774 N CA -0.114 53.000 53.050 0.107 0.000 0.889 1774 N CB 0.753 39.299 38.487 0.099 0.000 1.196 1774 N HN 0.387 nan 8.380 nan 0.000 0.511 1775 M N 0.631 120.297 119.600 0.110 0.000 2.272 1775 M HA 0.345 4.825 4.480 0.001 0.000 0.240 1775 M C -2.871 173.449 176.300 0.033 0.000 0.991 1775 M CA -1.578 53.765 55.300 0.071 0.000 1.008 1775 M CB 1.802 34.429 32.600 0.045 0.000 2.221 1775 M HN -0.170 nan 8.290 nan 0.000 0.469 1776 P HA 0.123 nan 4.420 nan 0.000 0.265 1776 P C 0.338 177.603 177.300 -0.058 0.000 1.193 1776 P CA 0.153 63.261 63.100 0.014 0.000 0.765 1776 P CB 0.716 32.431 31.700 0.024 0.000 0.823 1777 T N 1.238 115.751 114.554 -0.068 0.000 2.653 1777 T HA -0.239 4.111 4.350 0.001 0.000 0.268 1777 T C 1.386 176.010 174.700 -0.126 0.000 1.035 1777 T CA 2.061 64.055 62.100 -0.178 0.000 1.154 1777 T CB -0.717 68.147 68.868 -0.008 0.000 0.862 1777 T HN 0.653 nan 8.240 nan 0.000 0.441 1778 D N 1.255 121.631 120.400 -0.041 0.000 2.144 1778 D HA -0.181 4.460 4.640 0.001 0.000 0.199 1778 D C 1.930 178.263 176.300 0.054 0.000 0.984 1778 D CA 1.126 55.125 54.000 -0.003 0.000 0.834 1778 D CB -0.407 40.388 40.800 -0.008 0.000 0.955 1778 D HN 0.419 nan 8.370 nan 0.000 0.465 1779 Q N -0.450 119.386 119.800 0.061 0.000 2.230 1779 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 1779 Q C 2.311 178.390 176.000 0.131 0.000 0.963 1779 Q CA 0.405 56.313 55.803 0.174 0.000 0.866 1779 Q CB 0.014 28.845 28.738 0.156 0.000 0.931 1779 Q HN 0.280 nan 8.270 nan 0.000 0.452 1780 L N 1.028 122.239 121.223 -0.020 0.000 2.131 1780 L HA -0.075 4.266 4.340 0.001 0.000 0.206 1780 L C 1.781 178.621 176.870 -0.050 0.000 1.087 1780 L CA 1.666 56.444 54.840 -0.102 0.000 0.767 1780 L CB -0.144 41.741 42.059 -0.291 0.000 0.917 1780 L HN 0.049 nan 8.230 nan 0.000 0.441 1781 E N -1.436 118.754 120.200 -0.017 0.000 2.110 1781 E HA -0.285 4.065 4.350 0.001 0.000 0.193 1781 E C 1.751 178.434 176.600 0.137 0.000 0.988 1781 E CA 1.497 57.921 56.400 0.041 0.000 0.804 1781 E CB -0.389 29.332 29.700 0.034 0.000 0.745 1781 E HN 0.642 nan 8.360 nan 0.000 0.458 1782 W N 1.097 122.378 121.300 -0.031 0.000 2.363 1782 W HA -0.116 4.545 4.660 0.001 0.000 0.296 1782 W C 1.999 178.513 176.519 -0.007 0.000 1.212 1782 W CA 1.223 58.560 57.345 -0.014 0.000 1.260 1782 W CB -0.362 29.090 29.460 -0.014 0.000 1.131 1782 W HN -0.008 nan 8.180 nan 0.000 0.530 1783 M N -0.400 119.145 119.600 -0.093 0.000 2.086 1783 M HA -0.217 4.263 4.480 0.001 0.000 0.261 1783 M C 1.809 178.030 176.300 -0.132 0.000 1.067 1783 M CA 2.038 57.194 55.300 -0.241 0.000 1.116 1783 M CB -0.621 31.881 32.600 -0.164 0.000 1.348 1783 M HN -0.143 nan 8.290 nan 0.000 0.407 1784 V N 0.379 120.289 119.914 -0.007 0.000 2.407 1784 V HA -0.295 3.826 4.120 0.001 0.000 0.248 1784 V C 2.169 178.341 176.094 0.130 0.000 1.055 1784 V CA 1.821 64.200 62.300 0.131 0.000 1.049 1784 V CB -0.719 31.155 31.823 0.084 0.000 0.662 1784 V HN 0.567 nan 8.190 nan 0.000 0.455 1785 Q N -1.162 118.686 119.800 0.080 0.000 2.172 1785 Q HA -0.125 4.215 4.340 0.001 0.000 0.200 1785 Q C 2.152 178.172 176.000 0.033 0.000 0.964 1785 Q CA 1.025 56.885 55.803 0.094 0.000 0.855 1785 Q CB -0.113 28.721 28.738 0.160 0.000 0.918 1785 Q HN 0.422 nan 8.270 nan 0.000 0.444 1786 L N -0.457 120.709 121.223 -0.095 0.000 2.291 1786 L HA -0.102 4.238 4.340 0.001 0.000 0.214 1786 L C 1.571 178.365 176.870 -0.125 0.000 1.120 1786 L CA 1.240 55.969 54.840 -0.185 0.000 0.799 1786 L CB -0.090 41.681 42.059 -0.481 0.000 0.925 1786 L HN 0.258 nan 8.230 nan 0.000 0.446 1787 C N -0.188 119.044 119.300 -0.113 0.000 2.673 1787 C HA 0.513 4.973 4.460 0.001 0.000 0.274 1787 C C 1.589 176.528 174.990 -0.085 0.000 1.276 1787 C CA 0.145 59.058 59.018 -0.174 0.000 1.701 1787 C CB -1.486 25.966 27.740 -0.480 0.000 1.836 1787 C HN 0.764 nan 8.230 nan 0.000 0.596 1788 G N 0.729 109.540 108.800 0.018 0.000 2.142 1788 G HA2 0.066 4.026 3.960 0.001 0.000 0.225 1788 G HA3 0.066 4.026 3.960 0.001 0.000 0.225 1788 G C -0.081 174.893 174.900 0.123 0.000 1.015 1788 G CA 0.130 45.265 45.100 0.059 0.000 0.716 1788 G HN 0.884 nan 8.290 nan 0.000 0.508 1789 A N -0.243 122.678 122.820 0.167 0.000 2.312 1789 A HA 0.857 5.177 4.320 0.001 0.000 0.326 1789 A C 0.638 178.296 177.584 0.124 0.000 1.172 1789 A CA 0.569 52.713 52.037 0.177 0.000 0.821 1789 A CB 1.358 20.484 19.000 0.210 0.000 1.166 1789 A HN 1.613 nan 8.150 nan 0.000 0.493 1790 S N 1.705 117.474 115.700 0.114 0.000 2.455 1790 S HA 0.377 4.847 4.470 0.001 0.000 0.278 1790 S C -0.123 174.523 174.600 0.077 0.000 1.216 1790 S CA -0.381 57.872 58.200 0.088 0.000 1.055 1790 S CB -0.356 62.895 63.200 0.086 0.000 0.939 1790 S HN 0.631 nan 8.310 nan 0.000 0.494 1791 V N 6.222 126.168 119.914 0.054 0.000 2.607 1791 V HA 0.449 4.569 4.120 0.001 0.000 0.289 1791 V C 0.016 176.090 176.094 -0.033 0.000 1.053 1791 V CA -0.384 61.932 62.300 0.026 0.000 0.996 1791 V CB 1.677 33.524 31.823 0.039 0.000 0.995 1791 V HN 0.739 nan 8.190 nan 0.000 0.476 1792 V N 5.016 124.868 119.914 -0.104 0.000 2.604 1792 V HA 0.382 4.503 4.120 0.001 0.000 0.305 1792 V C 0.578 176.577 176.094 -0.157 0.000 1.043 1792 V CA -0.704 61.466 62.300 -0.217 0.000 0.888 1792 V CB 1.886 33.372 31.823 -0.562 0.000 0.995 1792 V HN 0.848 nan 8.190 nan 0.000 0.429 1793 K N 1.543 121.877 120.400 -0.110 0.000 2.379 1793 K HA 0.262 4.583 4.320 0.001 0.000 0.194 1793 K C 0.323 176.915 176.600 -0.015 0.000 1.031 1793 K CA 0.476 56.738 56.287 -0.042 0.000 1.037 1793 K CB 0.487 32.972 32.500 -0.024 0.000 0.824 1793 K HN 0.692 nan 8.250 nan 0.000 0.516 1794 E N -0.287 119.878 120.200 -0.059 0.000 2.410 1794 E HA 0.172 4.522 4.350 0.001 0.000 0.269 1794 E C 0.297 176.897 176.600 0.000 0.000 0.937 1794 E CA -0.475 55.939 56.400 0.023 0.000 0.793 1794 E CB 1.534 31.250 29.700 0.027 0.000 1.314 1794 E HN -0.100 nan 8.360 nan 0.000 0.447 1795 L N 0.437 121.741 121.223 0.135 0.000 2.291 1795 L HA -0.086 4.254 4.340 0.001 0.000 0.214 1795 L C 1.984 178.970 176.870 0.193 0.000 1.120 1795 L CA 0.914 55.864 54.840 0.182 0.000 0.799 1795 L CB -0.040 42.090 42.059 0.118 0.000 0.925 1795 L HN 0.406 nan 8.230 nan 0.000 0.446 1796 S N -0.728 115.034 115.700 0.104 0.000 2.421 1796 S HA -0.063 4.407 4.470 0.001 0.000 0.224 1796 S C 1.582 176.229 174.600 0.077 0.000 1.035 1796 S CA 0.955 59.213 58.200 0.096 0.000 0.953 1796 S CB 0.086 63.323 63.200 0.063 0.000 0.810 1796 S HN 0.495 nan 8.310 nan 0.000 0.497 1797 S N 1.367 117.059 115.700 -0.014 0.000 2.871 1797 S HA 0.305 4.775 4.470 0.001 0.000 0.254 1797 S C -0.058 174.486 174.600 -0.095 0.000 1.088 1797 S CA -0.467 57.706 58.200 -0.046 0.000 1.166 1797 S CB -0.993 62.168 63.200 -0.066 0.000 0.826 1797 S HN 0.211 nan 8.310 nan 0.000 0.471 1798 F N 1.983 121.947 119.950 0.023 0.000 2.418 1798 F HA 0.256 4.783 4.527 0.001 0.000 0.341 1798 F C 1.247 177.052 175.800 0.009 0.000 1.120 1798 F CA -0.339 57.671 58.000 0.017 0.000 1.232 1798 F CB 0.765 39.770 39.000 0.009 0.000 1.175 1798 F HN 0.011 nan 8.300 nan 0.000 0.569 1799 T N 4.925 119.631 114.554 0.254 0.000 2.779 1799 T HA 0.055 4.405 4.350 0.001 0.000 0.296 1799 T C 1.178 175.933 174.700 0.092 0.000 0.938 1799 T CA -0.364 61.813 62.100 0.129 0.000 1.119 1799 T CB 0.803 69.730 68.868 0.098 0.000 0.891 1799 T HN 0.486 nan 8.240 nan 0.000 0.526 1800 L N 3.953 125.212 121.223 0.060 0.000 2.291 1800 L HA 0.083 4.424 4.340 0.001 0.000 0.214 1800 L C 2.073 178.948 176.870 0.008 0.000 1.120 1800 L CA 1.329 56.185 54.840 0.027 0.000 0.799 1800 L CB -1.508 40.566 42.059 0.024 0.000 0.925 1800 L HN 0.879 nan 8.230 nan 0.000 0.446 1801 G N 0.220 109.029 108.800 0.015 0.000 4.050 1801 G HA2 -0.401 3.559 3.960 0.001 0.000 0.235 1801 G HA3 -0.401 3.559 3.960 0.001 0.000 0.235 1801 G C 0.866 175.760 174.900 -0.011 0.000 0.872 1801 G CA 2.187 47.290 45.100 0.006 0.000 0.715 1801 G HN 0.442 nan 8.290 nan 0.000 1.463 1802 T N -2.044 112.496 114.554 -0.022 0.000 3.368 1802 T HA 0.355 4.706 4.350 0.001 0.000 0.118 1802 T C 1.554 176.205 174.700 -0.082 0.000 0.788 1802 T CA 0.544 62.619 62.100 -0.042 0.000 0.733 1802 T CB -0.129 68.725 68.868 -0.024 0.000 1.236 1802 T HN 0.882 nan 8.240 nan 0.000 0.259 1803 G N 1.586 110.346 108.800 -0.066 0.000 3.496 1803 G HA2 0.471 4.431 3.960 0.001 0.000 0.273 1803 G HA3 0.471 4.431 3.960 0.001 0.000 0.273 1803 G C -0.215 174.617 174.900 -0.112 0.000 1.279 1803 G CA 0.037 45.078 45.100 -0.098 0.000 1.041 1803 G HN 0.374 nan 8.290 nan 0.000 0.539 1804 V N 0.194 120.030 119.914 -0.131 0.000 2.630 1804 V HA 0.555 4.676 4.120 0.001 0.000 0.305 1804 V C -0.918 175.060 176.094 -0.193 0.000 1.046 1804 V CA -1.045 61.222 62.300 -0.055 0.000 0.934 1804 V CB 1.614 33.462 31.823 0.041 0.000 1.003 1804 V HN 0.463 nan 8.190 nan 0.000 0.451 1805 H N 6.110 125.197 119.070 0.027 0.000 2.504 1805 H HA 0.513 5.070 4.556 0.001 0.000 0.322 1805 H C -2.537 172.776 175.328 -0.024 0.000 1.055 1805 H CA -2.000 54.038 56.048 -0.016 0.000 1.231 1805 H CB 1.479 31.231 29.762 -0.017 0.000 1.417 1805 H HN 0.474 nan 8.280 nan 0.000 0.472 1806 P HA 0.269 nan 4.420 nan 0.000 0.293 1806 P C -0.671 176.499 177.300 -0.217 0.000 1.300 1806 P CA -0.301 62.657 63.100 -0.237 0.000 0.792 1806 P CB 1.050 32.319 31.700 -0.720 0.000 0.925 1807 I N 2.995 123.539 120.570 -0.044 0.000 2.533 1807 I HA 0.334 4.504 4.170 0.001 0.000 0.290 1807 I C -0.401 175.781 176.117 0.109 0.000 1.056 1807 I CA -1.174 60.089 61.300 -0.061 0.000 1.057 1807 I CB 2.612 40.532 38.000 -0.133 0.000 1.240 1807 I HN -0.030 nan 8.210 nan 0.000 0.423 1808 V N 6.702 126.648 119.914 0.053 0.000 2.370 1808 V HA 0.354 4.474 4.120 0.001 0.000 0.279 1808 V C -0.088 176.097 176.094 0.151 0.000 1.029 1808 V CA -0.668 61.730 62.300 0.163 0.000 0.870 1808 V CB 1.676 33.562 31.823 0.105 0.000 0.984 1808 V HN 0.401 nan 8.190 nan 0.000 0.451 1809 V N 6.353 126.417 119.914 0.250 0.000 2.347 1809 V HA 0.499 4.619 4.120 0.001 0.000 0.280 1809 V C -0.097 176.222 176.094 0.375 0.000 1.021 1809 V CA -0.395 62.076 62.300 0.284 0.000 0.847 1809 V CB 1.607 33.610 31.823 0.300 0.000 0.990 1809 V HN 0.618 nan 8.190 nan 0.000 0.444 1810 V N 4.352 124.427 119.914 0.267 0.000 2.769 1810 V HA 0.452 4.573 4.120 0.001 0.000 0.312 1810 V C -0.142 176.007 176.094 0.091 0.000 1.061 1810 V CA -0.674 61.742 62.300 0.194 0.000 0.931 1810 V CB 2.068 33.955 31.823 0.107 0.000 1.010 1810 V HN 0.865 nan 8.190 nan 0.000 0.433 1811 Q N 4.132 123.910 119.800 -0.037 0.000 2.636 1811 Q HA 0.292 4.633 4.340 0.001 0.000 0.233 1811 Q C -1.965 173.945 176.000 -0.150 0.000 1.143 1811 Q CA -1.795 53.986 55.803 -0.035 0.000 0.969 1811 Q CB 1.533 30.301 28.738 0.050 0.000 1.185 1811 Q HN 0.491 nan 8.270 nan 0.000 0.546 1812 P HA -0.179 nan 4.420 nan 0.000 0.221 1812 P C 0.370 177.259 177.300 -0.685 0.000 1.145 1812 P CA 1.394 63.768 63.100 -1.210 0.000 0.795 1812 P CB 0.185 30.939 31.700 -1.575 0.000 0.775 1813 D N -0.988 119.264 120.400 -0.247 0.000 2.355 1813 D HA -0.011 4.630 4.640 0.001 0.000 0.218 1813 D C 1.512 177.850 176.300 0.063 0.000 1.004 1813 D CA 0.398 54.360 54.000 -0.063 0.000 0.880 1813 D CB -0.813 39.974 40.800 -0.022 0.000 0.911 1813 D HN 0.047 nan 8.370 nan 0.000 0.528 1814 A N -0.688 122.213 122.820 0.135 0.000 2.238 1814 A HA 0.201 4.521 4.320 0.001 0.000 0.208 1814 A C 0.021 177.666 177.584 0.101 0.000 1.177 1814 A CA -0.280 51.811 52.037 0.091 0.000 0.804 1814 A CB -0.527 18.456 19.000 -0.029 0.000 0.823 1814 A HN 0.220 nan 8.150 nan 0.000 0.482 1815 W N -0.355 120.893 121.300 -0.087 0.000 2.181 1815 W HA 0.588 5.249 4.660 0.001 0.000 0.415 1815 W C 0.523 177.059 176.519 0.030 0.000 1.689 1815 W CA 0.507 57.842 57.345 -0.017 0.000 1.859 1815 W CB 0.290 29.782 29.460 0.053 0.000 1.425 1815 W HN 0.118 nan 8.180 nan 0.000 0.713 1821 F N -1.712 117.911 119.950 -0.544 0.000 2.639 1821 F HA 0.439 4.966 4.527 0.000 0.000 0.300 1821 F C 1.029 176.476 175.800 -0.588 0.000 1.109 1821 F CA -0.735 56.667 58.000 -0.997 0.000 1.335 1821 F CB -0.078 37.788 39.000 -1.890 0.000 1.014 1821 F HN 0.209 nan 8.300 nan 0.000 0.537 1822 H N 0.218 118.963 119.070 -0.542 0.000 2.539 1822 H HA 0.450 5.006 4.556 0.001 0.000 0.269 1822 H C 1.560 176.779 175.328 -0.182 0.000 0.980 1822 H CA 0.584 56.411 56.048 -0.368 0.000 1.152 1822 H CB 0.585 30.096 29.762 -0.417 0.000 1.407 1822 H HN 0.411 nan 8.280 nan 0.000 0.564 1823 A N 0.597 123.397 122.820 -0.034 0.000 2.610 1823 A HA 0.164 4.484 4.320 0.001 0.000 0.286 1823 A C 1.115 178.691 177.584 -0.013 0.000 1.306 1823 A CA -0.148 51.885 52.037 -0.007 0.000 0.942 1823 A CB -0.266 18.744 19.000 0.017 0.000 1.112 1823 A HN 0.196 nan 8.150 nan 0.000 0.527 1824 I N -0.311 120.234 120.570 -0.042 0.000 2.406 1824 I HA -0.058 4.112 4.170 0.001 0.000 0.249 1824 I C 2.186 178.246 176.117 -0.095 0.000 1.122 1824 I CA 1.545 62.787 61.300 -0.097 0.000 1.431 1824 I CB -1.584 36.340 38.000 -0.126 0.000 1.087 1824 I HN 0.378 nan 8.210 nan 0.000 0.424 1825 G N 0.240 108.999 108.800 -0.068 0.000 3.155 1825 G HA2 -0.102 3.859 3.960 0.001 0.000 0.213 1825 G HA3 -0.102 3.859 3.960 0.001 0.000 0.213 1825 G C 1.367 176.237 174.900 -0.051 0.000 1.196 1825 G CA -0.005 45.056 45.100 -0.065 0.000 0.846 1825 G HN 0.417 nan 8.290 nan 0.000 0.516 1826 Q N -0.881 118.894 119.800 -0.042 0.000 2.442 1826 Q HA 0.199 4.539 4.340 0.001 0.000 0.228 1826 Q C 2.131 178.118 176.000 -0.021 0.000 0.902 1826 Q CA -0.089 55.698 55.803 -0.027 0.000 0.933 1826 Q CB 0.143 28.872 28.738 -0.016 0.000 1.071 1826 Q HN 0.294 nan 8.270 nan 0.000 0.562 1827 M N -0.513 119.071 119.600 -0.027 0.000 2.595 1827 M HA 0.145 4.625 4.480 0.001 0.000 0.248 1827 M C 0.320 176.611 176.300 -0.015 0.000 1.119 1827 M CA 0.227 55.518 55.300 -0.015 0.000 1.079 1827 M CB -0.280 32.308 32.600 -0.020 0.000 1.472 1827 M HN 0.164 nan 8.290 nan 0.000 0.501 1828 C N -0.148 119.130 119.300 -0.037 0.000 3.239 1828 C HA 0.444 4.905 4.460 0.001 0.000 0.329 1828 C C -0.944 173.999 174.990 -0.078 0.000 1.252 1828 C CA -0.658 58.333 59.018 -0.045 0.000 1.323 1828 C CB 1.948 29.660 27.740 -0.048 0.000 1.663 1828 C HN 0.511 nan 8.230 nan 0.000 0.487 1829 E N 2.076 122.212 120.200 -0.107 0.000 2.546 1829 E HA 0.669 5.020 4.350 0.001 0.000 0.227 1829 E C -0.545 175.947 176.600 -0.179 0.000 1.009 1829 E CA 0.027 56.356 56.400 -0.118 0.000 0.813 1829 E CB 0.803 30.450 29.700 -0.089 0.000 1.269 1829 E HN 0.960 nan 8.360 nan 0.000 0.432 1830 A N 3.361 126.068 122.820 -0.188 0.000 2.599 1830 A HA 0.519 4.839 4.320 0.001 0.000 0.294 1830 A C -2.811 174.669 177.584 -0.173 0.000 1.055 1830 A CA -1.270 50.629 52.037 -0.230 0.000 0.683 1830 A CB 1.073 19.829 19.000 -0.406 0.000 1.278 1830 A HN 0.335 nan 8.150 nan 0.000 0.412 1831 P HA 0.359 nan 4.420 nan 0.000 0.271 1831 P C -0.662 176.552 177.300 -0.144 0.000 1.220 1831 P CA 0.124 63.132 63.100 -0.154 0.000 0.768 1831 P CB 0.897 32.483 31.700 -0.190 0.000 0.848 1832 V N 4.685 124.538 119.914 -0.101 0.000 2.328 1832 V HA 0.249 4.369 4.120 0.001 0.000 0.278 1832 V C 0.733 176.796 176.094 -0.052 0.000 1.021 1832 V CA -0.574 61.691 62.300 -0.058 0.000 0.838 1832 V CB 1.378 33.183 31.823 -0.031 0.000 0.999 1832 V HN 0.482 nan 8.190 nan 0.000 0.447 1833 V N 1.863 121.748 119.914 -0.049 0.000 2.881 1833 V HA 0.710 4.830 4.120 0.001 0.000 0.316 1833 V C 0.258 176.408 176.094 0.093 0.000 1.070 1833 V CA -0.600 61.694 62.300 -0.011 0.000 0.976 1833 V CB 1.753 33.481 31.823 -0.158 0.000 1.038 1833 V HN 0.721 nan 8.190 nan 0.000 0.446 1834 T N 1.056 115.701 114.554 0.152 0.000 2.900 1834 T HA 0.144 4.495 4.350 0.001 0.000 0.307 1834 T C 1.206 176.039 174.700 0.222 0.000 1.065 1834 T CA 0.236 62.434 62.100 0.163 0.000 1.105 1834 T CB 0.456 69.429 68.868 0.174 0.000 0.979 1834 T HN 0.925 nan 8.240 nan 0.000 0.544 1835 R N 1.496 122.118 120.500 0.204 0.000 2.159 1835 R HA -0.102 4.239 4.340 0.001 0.000 0.237 1835 R C 1.587 177.948 176.300 0.102 0.000 1.131 1835 R CA 1.411 57.628 56.100 0.196 0.000 0.982 1835 R CB -0.130 30.318 30.300 0.246 0.000 0.868 1835 R HN 0.686 nan 8.270 nan 0.000 0.453 1836 E N -0.496 119.794 120.200 0.150 0.000 2.331 1836 E HA -0.221 4.129 4.350 0.001 0.000 0.199 1836 E C 1.326 177.906 176.600 -0.034 0.000 1.008 1836 E CA 0.776 57.265 56.400 0.148 0.000 0.843 1836 E CB -0.312 29.572 29.700 0.307 0.000 0.761 1836 E HN 0.482 nan 8.360 nan 0.000 0.507 1837 W N 1.415 122.470 121.300 -0.407 0.000 2.378 1837 W HA -0.209 4.452 4.660 0.001 0.000 0.313 1837 W C 1.997 178.269 176.519 -0.411 0.000 1.197 1837 W CA 1.389 58.185 57.345 -0.914 0.000 1.304 1837 W CB -0.657 28.428 29.460 -0.625 0.000 1.148 1837 W HN -0.171 nan 8.180 nan 0.000 0.494 1838 V N 1.865 121.489 119.914 -0.482 0.000 2.252 1838 V HA -0.377 3.743 4.120 0.001 0.000 0.249 1838 V C 2.493 178.328 176.094 -0.432 0.000 1.056 1838 V CA 2.428 64.401 62.300 -0.544 0.000 1.022 1838 V CB -1.357 30.290 31.823 -0.292 0.000 0.641 1838 V HN 0.297 nan 8.190 nan 0.000 0.445 1839 L N -0.264 120.716 121.223 -0.405 0.000 2.083 1839 L HA -0.177 4.164 4.340 0.001 0.000 0.209 1839 L C 2.273 179.044 176.870 -0.165 0.000 1.083 1839 L CA 1.561 56.093 54.840 -0.514 0.000 0.752 1839 L CB -0.831 40.891 42.059 -0.562 0.000 0.899 1839 L HN 0.344 nan 8.230 nan 0.000 0.433 1840 D N -0.480 119.849 120.400 -0.119 0.000 2.269 1840 D HA -0.086 4.555 4.640 0.001 0.000 0.208 1840 D C 2.086 178.345 176.300 -0.067 0.000 0.963 1840 D CA 0.857 54.860 54.000 0.006 0.000 0.864 1840 D CB 0.163 41.030 40.800 0.111 0.000 0.936 1840 D HN 0.120 nan 8.370 nan 0.000 0.505 1841 S N -0.423 115.132 115.700 -0.241 0.000 2.593 1841 S HA 0.060 4.530 4.470 0.001 0.000 0.217 1841 S C 1.782 176.208 174.600 -0.291 0.000 0.966 1841 S CA -0.143 57.888 58.200 -0.282 0.000 0.914 1841 S CB 0.715 63.660 63.200 -0.424 0.000 0.776 1841 S HN 0.058 nan 8.310 nan 0.000 0.523 1842 V N 0.564 120.387 119.914 -0.152 0.000 2.806 1842 V HA 0.177 4.297 4.120 0.001 0.000 0.239 1842 V C 2.447 178.597 176.094 0.093 0.000 1.113 1842 V CA 1.040 63.310 62.300 -0.049 0.000 1.137 1842 V CB -0.811 30.979 31.823 -0.056 0.000 0.865 1842 V HN 0.425 nan 8.190 nan 0.000 0.482 1843 A N 0.916 123.862 122.820 0.209 0.000 1.908 1843 A HA -0.064 4.256 4.320 0.001 0.000 0.218 1843 A C 1.164 178.891 177.584 0.239 0.000 1.181 1843 A CA 1.309 53.523 52.037 0.295 0.000 0.627 1843 A CB -0.695 18.564 19.000 0.432 0.000 0.818 1843 A HN 0.545 nan 8.150 nan 0.000 0.445 1844 L N -1.703 119.606 121.223 0.143 0.000 2.259 1844 L HA 0.330 4.670 4.340 0.001 0.000 0.288 1844 L C -0.180 176.730 176.870 0.065 0.000 1.051 1844 L CA -0.763 54.137 54.840 0.100 0.000 0.824 1844 L CB 0.379 42.434 42.059 -0.007 0.000 1.206 1844 L HN 0.239 nan 8.230 nan 0.000 0.429 1845 Y N 5.001 125.272 120.300 -0.047 0.000 2.604 1845 Y HA 0.123 4.674 4.550 0.001 0.000 0.341 1845 Y C 0.213 176.039 175.900 -0.124 0.000 1.249 1845 Y CA -0.134 57.888 58.100 -0.131 0.000 1.926 1845 Y CB -0.341 38.033 38.460 -0.144 0.000 1.941 1845 Y HN 0.665 nan 8.280 nan 0.000 0.426 1846 Q N 1.457 121.085 119.800 -0.285 0.000 2.352 1846 Q HA 0.307 4.647 4.340 0.001 0.000 0.270 1846 Q C -1.556 174.315 176.000 -0.215 0.000 1.006 1846 Q CA -0.960 54.688 55.803 -0.257 0.000 0.880 1846 Q CB 0.233 28.912 28.738 -0.098 0.000 1.392 1846 Q HN 0.313 nan 8.270 nan 0.000 0.401 1847 C N 2.563 121.759 119.300 -0.174 0.000 2.657 1847 C HA 0.178 4.638 4.460 0.001 0.000 0.404 1847 C C 0.069 175.144 174.990 0.142 0.000 1.369 1847 C CA 0.568 59.601 59.018 0.025 0.000 1.665 1847 C CB -0.226 27.591 27.740 0.128 0.000 2.453 1847 C HN 0.824 nan 8.230 nan 0.000 0.599 1848 Q N 3.058 123.010 119.800 0.253 0.000 2.230 1848 Q HA 0.361 4.701 4.340 0.001 0.000 0.248 1848 Q C -0.102 176.153 176.000 0.425 0.000 0.915 1848 Q CA 0.115 56.108 55.803 0.317 0.000 0.900 1848 Q CB 0.929 29.864 28.738 0.328 0.000 1.229 1848 Q HN 0.748 nan 8.270 nan 0.000 0.439 1849 E N 1.512 121.868 120.200 0.260 0.000 2.404 1849 E HA 0.007 4.357 4.350 0.001 0.000 0.261 1849 E C 0.212 176.887 176.600 0.125 0.000 1.074 1849 E CA 0.086 56.572 56.400 0.143 0.000 0.917 1849 E CB 0.567 30.316 29.700 0.081 0.000 0.965 1849 E HN 0.562 nan 8.360 nan 0.000 0.433 1850 L N 2.037 123.217 121.223 -0.072 0.000 2.478 1850 L HA -0.081 4.259 4.340 0.001 0.000 0.223 1850 L C 1.403 178.251 176.870 -0.037 0.000 1.140 1850 L CA 0.271 54.990 54.840 -0.201 0.000 0.842 1850 L CB -0.512 41.321 42.059 -0.378 0.000 0.953 1850 L HN 0.560 nan 8.230 nan 0.000 0.452 1851 D N -0.988 119.408 120.400 -0.006 0.000 2.178 1851 D HA -0.191 4.449 4.640 0.001 0.000 0.202 1851 D C 1.985 178.259 176.300 -0.043 0.000 0.974 1851 D CA 1.730 55.714 54.000 -0.026 0.000 0.841 1851 D CB -0.732 40.053 40.800 -0.026 0.000 0.953 1851 D HN 0.324 nan 8.370 nan 0.000 0.478 1852 T N -3.022 111.484 114.554 -0.081 0.000 3.043 1852 T HA -0.048 4.303 4.350 0.001 0.000 0.263 1852 T C 1.661 176.181 174.700 -0.299 0.000 1.094 1852 T CA 0.476 62.434 62.100 -0.236 0.000 1.127 1852 T CB -0.646 67.990 68.868 -0.387 0.000 0.905 1852 T HN 0.228 nan 8.240 nan 0.000 0.490 1853 Y N 0.605 120.907 120.300 0.003 0.000 2.509 1853 Y HA 0.478 5.029 4.550 0.001 0.000 0.270 1853 Y C 1.191 177.074 175.900 -0.029 0.000 1.103 1853 Y CA -1.003 57.108 58.100 0.018 0.000 1.278 1853 Y CB -0.008 38.498 38.460 0.077 0.000 1.087 1853 Y HN 0.148 nan 8.280 nan 0.000 0.542 1854 L N 1.626 122.883 121.223 0.056 0.000 2.578 1854 L HA -0.048 4.293 4.340 0.001 0.000 0.279 1854 L C -0.599 176.282 176.870 0.018 0.000 1.227 1854 L CA 0.101 54.937 54.840 -0.006 0.000 0.900 1854 L CB 0.410 42.442 42.059 -0.044 0.000 1.144 1854 L HN 0.134 nan 8.230 nan 0.000 0.496 1855 I N 7.546 128.131 120.570 0.026 0.000 2.362 1855 I HA 0.415 4.586 4.170 0.001 0.000 0.289 1855 I C -2.051 174.110 176.117 0.074 0.000 0.994 1855 I CA -2.478 58.859 61.300 0.062 0.000 1.158 1855 I CB 1.422 39.466 38.000 0.074 0.000 1.315 1855 I HN 0.422 nan 8.210 nan 0.000 0.451 1856 P HA -0.020 nan 4.420 nan 0.000 0.268 1856 P C -1.305 176.088 177.300 0.154 0.000 1.189 1856 P CA 0.236 63.393 63.100 0.096 0.000 0.771 1856 P CB 0.319 32.070 31.700 0.086 0.000 0.822 1857 Q N 1.246 121.078 119.800 0.053 0.000 2.423 1857 Q HA 0.491 4.832 4.340 0.001 0.000 0.278 1857 Q C -0.343 175.638 176.000 -0.031 0.000 1.097 1857 Q CA -0.799 55.020 55.803 0.027 0.000 0.809 1857 Q CB 2.088 30.821 28.738 -0.008 0.000 1.391 1857 Q HN 0.382 nan 8.270 nan 0.000 0.428 1858 I N 3.157 123.704 120.570 -0.038 0.000 2.342 1858 I HA 0.224 4.395 4.170 0.001 0.000 0.291 1858 I C -1.776 174.314 176.117 -0.045 0.000 1.010 1858 I CA -1.501 59.760 61.300 -0.064 0.000 1.308 1858 I CB 1.052 39.008 38.000 -0.074 0.000 1.400 1858 I HN 0.316 nan 8.210 nan 0.000 0.488 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 1859 P CB 0.000 31.677 31.700 -0.038 0.000 0.726