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 3k16_1_A DATA FIRST_RESID 1649 DATA SEQUENCE RMSMVVSGLT PEEFMLVYKF ARKHHITLTN LITEETTHVV MKTDAEFVCE DATA SEQUENCE RTLKYFLGIA GGKWVVSYFW VTQSIKERKM LNEHDFEVRG DVVNGRNHQG DATA SEQUENCE PKRARESQDR KIFRGLEICC YGPFTNMPTD QLEWMVQLCG ASVVKELSSF DATA SEQUENCE TLGTGVHPIV VVQPDAWTED NGFHAIGQMC EAPVVTREWV LTSVALYQCQ 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 0.000 176.364 176.300 0.106 0.000 0.893 1649 R CA 0.000 56.145 56.100 0.075 0.000 0.921 1649 R CB 0.000 30.339 30.300 0.066 0.000 0.687 1650 M N 0.245 119.911 119.600 0.111 0.000 2.528 1650 M HA 0.555 5.036 4.480 0.002 0.000 0.318 1650 M C -0.487 175.904 176.300 0.152 0.000 1.195 1650 M CA -0.540 54.860 55.300 0.167 0.000 1.000 1650 M CB 1.928 34.599 32.600 0.118 0.000 1.615 1650 M HN 0.412 nan 8.290 nan 0.000 0.469 1651 S N 2.422 118.250 115.700 0.213 0.000 2.546 1651 S HA 0.747 5.218 4.470 0.002 0.000 0.272 1651 S C -1.306 173.429 174.600 0.225 0.000 1.140 1651 S CA -0.877 57.429 58.200 0.177 0.000 0.920 1651 S CB 1.132 64.420 63.200 0.146 0.000 1.083 1651 S HN 0.700 nan 8.310 nan 0.000 0.476 1652 M N 3.925 123.637 119.600 0.185 0.000 2.602 1652 M HA 0.637 5.119 4.480 0.002 0.000 0.312 1652 M C -0.621 175.764 176.300 0.143 0.000 1.181 1652 M CA -0.968 54.451 55.300 0.198 0.000 0.910 1652 M CB 1.931 34.639 32.600 0.180 0.000 1.723 1652 M HN 0.609 nan 8.290 nan 0.000 0.459 1653 V N 0.057 120.046 119.914 0.124 0.000 3.102 1653 V HA 0.914 5.035 4.120 0.002 0.000 0.312 1653 V C -0.572 175.527 176.094 0.009 0.000 1.135 1653 V CA -0.865 61.466 62.300 0.053 0.000 1.022 1653 V CB 1.683 33.545 31.823 0.064 0.000 1.056 1653 V HN 0.785 nan 8.190 nan 0.000 0.436 1654 V N -0.324 119.528 119.914 -0.103 0.000 2.881 1654 V HA 0.985 5.106 4.120 0.002 0.000 0.316 1654 V C -0.080 175.958 176.094 -0.095 0.000 1.070 1654 V CA 0.182 62.404 62.300 -0.129 0.000 0.976 1654 V CB 1.479 33.115 31.823 -0.311 0.000 1.038 1654 V HN 1.702 nan 8.190 nan 0.000 0.446 1655 S N 1.492 117.148 115.700 -0.074 0.000 2.569 1655 S HA 0.741 5.212 4.470 0.002 0.000 0.280 1655 S C 0.581 175.124 174.600 -0.094 0.000 1.111 1655 S CA 0.538 58.700 58.200 -0.064 0.000 0.887 1655 S CB 1.236 64.423 63.200 -0.022 0.000 1.095 1655 S HN 2.880 nan 8.310 nan 0.000 0.476 1656 G N 1.661 110.411 108.800 -0.084 0.000 2.143 1656 G HA2 -0.171 3.790 3.960 0.002 0.000 0.248 1656 G HA3 -0.171 3.790 3.960 0.002 0.000 0.248 1656 G C -0.031 174.788 174.900 -0.136 0.000 0.991 1656 G CA 0.641 45.682 45.100 -0.098 0.000 0.689 1656 G HN 0.705 nan 8.290 nan 0.000 0.522 1657 L N -0.487 120.650 121.223 -0.143 0.000 2.805 1657 L HA 0.844 5.185 4.340 0.002 0.000 0.242 1657 L C 1.160 177.965 176.870 -0.108 0.000 1.180 1657 L CA -0.093 54.628 54.840 -0.199 0.000 1.001 1657 L CB 1.038 42.959 42.059 -0.230 0.000 1.864 1657 L HN 0.390 nan 8.230 nan 0.000 0.551 1658 T N -4.543 109.958 114.554 -0.088 0.000 2.864 1658 T HA 0.348 4.699 4.350 0.002 0.000 0.299 1658 T C -2.397 172.340 174.700 0.061 0.000 1.166 1658 T CA -1.565 60.528 62.100 -0.011 0.000 1.007 1658 T CB 1.752 70.600 68.868 -0.034 0.000 1.219 1658 T HN 0.143 nan 8.240 nan 0.000 0.506 1659 P HA -0.265 nan 4.420 nan 0.000 0.218 1659 P C 1.732 179.069 177.300 0.062 0.000 1.165 1659 P CA 1.717 64.843 63.100 0.043 0.000 0.922 1659 P CB 0.054 31.747 31.700 -0.011 0.000 0.794 1660 E N 0.345 120.569 120.200 0.040 0.000 2.051 1660 E HA -0.220 4.131 4.350 0.002 0.000 0.192 1660 E C 1.814 178.475 176.600 0.101 0.000 0.991 1660 E CA 1.387 57.820 56.400 0.055 0.000 0.799 1660 E CB -1.240 28.484 29.700 0.040 0.000 0.748 1660 E HN 0.415 nan 8.360 nan 0.000 0.449 1661 E N 0.416 120.652 120.200 0.059 0.000 2.033 1661 E HA -0.192 4.159 4.350 0.002 0.000 0.199 1661 E C 2.001 178.708 176.600 0.179 0.000 1.011 1661 E CA 1.246 57.663 56.400 0.029 0.000 0.815 1661 E CB -0.456 29.039 29.700 -0.341 0.000 0.755 1661 E HN 0.144 nan 8.360 nan 0.000 0.451 1662 F N 1.649 121.588 119.950 -0.018 0.000 2.043 1662 F HA -0.273 4.255 4.527 0.002 0.000 0.297 1662 F C 2.344 178.201 175.800 0.095 0.000 1.118 1662 F CA 1.451 59.473 58.000 0.038 0.000 1.202 1662 F CB -0.481 38.521 39.000 0.003 0.000 0.965 1662 F HN -0.017 nan 8.300 nan 0.000 0.482 1663 M N -0.172 119.605 119.600 0.295 0.000 2.143 1663 M HA -0.256 4.225 4.480 0.002 0.000 0.258 1663 M C 2.381 178.847 176.300 0.277 0.000 1.071 1663 M CA 1.352 56.762 55.300 0.184 0.000 1.088 1663 M CB -1.450 31.193 32.600 0.071 0.000 1.360 1663 M HN 0.250 nan 8.290 nan 0.000 0.404 1664 L N -1.200 120.178 121.223 0.258 0.000 2.072 1664 L HA -0.161 4.180 4.340 0.002 0.000 0.205 1664 L C 2.192 179.189 176.870 0.212 0.000 1.079 1664 L CA 0.856 55.823 54.840 0.211 0.000 0.752 1664 L CB -0.325 41.858 42.059 0.207 0.000 0.906 1664 L HN 0.085 nan 8.230 nan 0.000 0.436 1665 V N -0.984 119.095 119.914 0.274 0.000 2.407 1665 V HA -0.340 3.781 4.120 0.002 0.000 0.248 1665 V C 2.168 178.464 176.094 0.337 0.000 1.055 1665 V CA 1.671 64.107 62.300 0.228 0.000 1.049 1665 V CB -0.831 31.090 31.823 0.164 0.000 0.662 1665 V HN 0.402 nan 8.190 nan 0.000 0.455 1666 Y N 1.247 121.722 120.300 0.293 0.000 2.070 1666 Y HA -0.292 4.259 4.550 0.002 0.000 0.280 1666 Y C 2.694 178.688 175.900 0.156 0.000 1.148 1666 Y CA 2.265 60.506 58.100 0.235 0.000 1.125 1666 Y CB -0.368 38.209 38.460 0.196 0.000 0.975 1666 Y HN 0.094 nan 8.280 nan 0.000 0.492 1667 K N -0.640 119.883 120.400 0.205 0.000 2.032 1667 K HA -0.312 4.009 4.320 0.002 0.000 0.218 1667 K C 2.155 178.767 176.600 0.020 0.000 1.054 1667 K CA 2.163 58.489 56.287 0.066 0.000 0.941 1667 K CB -0.871 31.690 32.500 0.102 0.000 0.720 1667 K HN 0.343 nan 8.250 nan 0.000 0.449 1668 F N 0.986 120.883 119.950 -0.089 0.000 2.032 1668 F HA -0.355 4.174 4.527 0.002 0.000 0.297 1668 F C 2.233 177.973 175.800 -0.100 0.000 1.125 1668 F CA 2.074 60.011 58.000 -0.105 0.000 1.202 1668 F CB -0.986 37.914 39.000 -0.167 0.000 0.958 1668 F HN 0.202 nan 8.300 nan 0.000 0.491 1669 A N 0.416 123.215 122.820 -0.035 0.000 1.851 1669 A HA -0.210 4.111 4.320 0.002 0.000 0.216 1669 A C 2.426 179.871 177.584 -0.232 0.000 1.195 1669 A CA 1.817 53.759 52.037 -0.157 0.000 0.622 1669 A CB -0.954 18.010 19.000 -0.060 0.000 0.831 1669 A HN 0.400 nan 8.150 nan 0.000 0.444 1670 R N -0.256 120.020 120.500 -0.374 0.000 2.162 1670 R HA -0.266 4.075 4.340 0.002 0.000 0.245 1670 R C 2.419 178.611 176.300 -0.180 0.000 1.129 1670 R CA 2.355 58.248 56.100 -0.345 0.000 0.940 1670 R CB -0.581 29.454 30.300 -0.441 0.000 0.875 1670 R HN 0.726 nan 8.270 nan 0.000 0.437 1671 K N -0.381 119.869 120.400 -0.249 0.000 2.044 1671 K HA -0.191 4.130 4.320 0.002 0.000 0.210 1671 K C 1.671 178.025 176.600 -0.411 0.000 1.049 1671 K CA 1.771 57.854 56.287 -0.341 0.000 0.927 1671 K CB -0.178 32.018 32.500 -0.507 0.000 0.713 1671 K HN 0.351 nan 8.250 nan 0.000 0.443 1672 H N -0.881 117.996 119.070 -0.320 0.000 2.539 1672 H HA 0.036 4.594 4.556 0.002 0.000 0.269 1672 H C -0.222 174.957 175.328 -0.249 0.000 0.980 1672 H CA 0.641 56.431 56.048 -0.430 0.000 1.152 1672 H CB 0.251 29.604 29.762 -0.681 0.000 1.407 1672 H HN 0.391 nan 8.280 nan 0.000 0.564 1673 H N -1.420 117.561 119.070 -0.148 0.000 2.886 1673 H HA -0.128 4.429 4.556 0.002 0.000 0.294 1673 H C -0.238 175.039 175.328 -0.084 0.000 1.246 1673 H CA 0.245 56.231 56.048 -0.103 0.000 1.142 1673 H CB -2.630 27.089 29.762 -0.072 0.000 1.358 1673 H HN 0.292 nan 8.280 nan 0.000 0.406 1674 I N 0.490 121.059 120.570 -0.001 0.000 2.392 1674 I HA 0.200 4.371 4.170 0.002 0.000 0.295 1674 I C 0.886 177.012 176.117 0.015 0.000 0.985 1674 I CA -0.171 61.118 61.300 -0.019 0.000 1.221 1674 I CB 1.501 39.441 38.000 -0.100 0.000 1.366 1674 I HN 0.062 nan 8.210 nan 0.000 0.467 1675 T N 6.666 121.251 114.554 0.052 0.000 2.897 1675 T HA 0.453 4.804 4.350 0.002 0.000 0.294 1675 T C -0.665 174.102 174.700 0.113 0.000 1.004 1675 T CA -0.092 62.056 62.100 0.079 0.000 1.106 1675 T CB 0.743 69.661 68.868 0.083 0.000 0.949 1675 T HN 0.265 nan 8.240 nan 0.000 0.520 1676 L N 4.085 125.396 121.223 0.148 0.000 2.441 1676 L HA 0.632 4.973 4.340 0.002 0.000 0.270 1676 L C -0.019 176.969 176.870 0.196 0.000 0.973 1676 L CA -0.179 54.773 54.840 0.187 0.000 0.842 1676 L CB 1.648 43.870 42.059 0.271 0.000 1.239 1676 L HN 0.824 nan 8.230 nan 0.000 0.406 1677 T N 0.191 114.840 114.554 0.158 0.000 2.910 1677 T HA 0.465 4.816 4.350 0.002 0.000 0.287 1677 T C 0.499 175.281 174.700 0.136 0.000 1.050 1677 T CA -0.470 61.718 62.100 0.146 0.000 1.011 1677 T CB 1.309 70.247 68.868 0.117 0.000 1.195 1677 T HN 0.595 nan 8.240 nan 0.000 0.540 1678 N N -0.588 118.190 118.700 0.130 0.000 2.424 1678 N HA 0.303 5.044 4.740 0.002 0.000 0.178 1678 N C -0.387 175.182 175.510 0.097 0.000 1.060 1678 N CA 0.170 53.294 53.050 0.124 0.000 0.901 1678 N CB 0.162 38.721 38.487 0.119 0.000 0.979 1678 N HN 0.312 nan 8.380 nan 0.000 0.451 1679 L N 1.349 122.631 121.223 0.099 0.000 2.516 1679 L HA 0.410 4.751 4.340 0.002 0.000 0.267 1679 L C -1.169 175.776 176.870 0.126 0.000 0.957 1679 L CA -0.619 54.283 54.840 0.103 0.000 0.860 1679 L CB 2.604 44.713 42.059 0.083 0.000 1.265 1679 L HN 0.038 nan 8.230 nan 0.000 0.403 1680 I N 3.639 124.307 120.570 0.162 0.000 2.588 1680 I HA 0.321 4.492 4.170 0.002 0.000 0.283 1680 I C 0.289 176.581 176.117 0.292 0.000 1.119 1680 I CA 0.651 62.075 61.300 0.206 0.000 1.419 1680 I CB 1.261 39.382 38.000 0.200 0.000 1.394 1680 I HN 0.783 nan 8.210 nan 0.000 0.562 1681 T N 1.514 116.238 114.554 0.283 0.000 2.787 1681 T HA 0.335 4.686 4.350 0.002 0.000 0.297 1681 T C 0.720 175.618 174.700 0.331 0.000 1.221 1681 T CA -0.464 61.808 62.100 0.286 0.000 1.006 1681 T CB 1.224 70.157 68.868 0.109 0.000 1.328 1681 T HN 0.704 nan 8.240 nan 0.000 0.509 1682 E N 0.628 121.002 120.200 0.289 0.000 2.277 1682 E HA -0.319 4.033 4.350 0.002 0.000 0.216 1682 E C 1.391 178.092 176.600 0.168 0.000 1.068 1682 E CA 2.388 58.939 56.400 0.252 0.000 0.866 1682 E CB -0.256 29.528 29.700 0.140 0.000 0.749 1682 E HN 0.854 nan 8.360 nan 0.000 0.465 1683 E N 0.128 120.411 120.200 0.138 0.000 2.372 1683 E HA 0.061 4.412 4.350 0.002 0.000 0.201 1683 E C 0.238 176.906 176.600 0.112 0.000 0.938 1683 E CA 0.026 56.489 56.400 0.104 0.000 0.944 1683 E CB 0.213 29.964 29.700 0.086 0.000 0.937 1683 E HN -0.009 nan 8.360 nan 0.000 0.495 1684 T N 2.336 116.968 114.554 0.131 0.000 2.765 1684 T HA -0.073 4.278 4.350 0.002 0.000 0.275 1684 T C 1.187 175.960 174.700 0.123 0.000 1.007 1684 T CA 1.165 63.349 62.100 0.140 0.000 1.175 1684 T CB 0.604 69.559 68.868 0.146 0.000 0.993 1684 T HN 0.352 nan 8.240 nan 0.000 0.510 1685 T N -0.328 114.327 114.554 0.170 0.000 2.990 1685 T HA 0.159 4.510 4.350 0.002 0.000 0.249 1685 T C 0.299 174.998 174.700 -0.001 0.000 1.039 1685 T CA 0.023 62.191 62.100 0.113 0.000 1.036 1685 T CB 0.093 69.078 68.868 0.195 0.000 0.994 1685 T HN 0.666 nan 8.240 nan 0.000 0.489 1686 H N -0.519 118.654 119.070 0.171 0.000 2.797 1686 H HA 0.767 5.324 4.556 0.002 0.000 0.372 1686 H C -1.323 174.095 175.328 0.150 0.000 1.168 1686 H CA -0.840 55.326 56.048 0.197 0.000 1.163 1686 H CB 2.347 32.254 29.762 0.241 0.000 1.778 1686 H HN 0.021 nan 8.280 nan 0.000 0.551 1687 V N 2.613 122.678 119.914 0.253 0.000 2.498 1687 V HA 0.182 4.303 4.120 0.002 0.000 0.283 1687 V C -0.767 175.420 176.094 0.155 0.000 1.015 1687 V CA -0.751 61.647 62.300 0.165 0.000 0.867 1687 V CB 1.376 33.262 31.823 0.105 0.000 1.025 1687 V HN 0.508 nan 8.190 nan 0.000 0.441 1688 V N 5.770 125.769 119.914 0.141 0.000 2.432 1688 V HA 0.461 4.582 4.120 0.002 0.000 0.271 1688 V C 0.233 176.361 176.094 0.056 0.000 1.046 1688 V CA -0.132 62.244 62.300 0.128 0.000 0.945 1688 V CB 1.239 33.147 31.823 0.141 0.000 0.992 1688 V HN 0.694 nan 8.190 nan 0.000 0.471 1689 M N 3.793 123.423 119.600 0.049 0.000 2.227 1689 M HA 0.431 4.912 4.480 0.002 0.000 0.335 1689 M C -0.216 176.068 176.300 -0.028 0.000 1.053 1689 M CA -1.373 53.921 55.300 -0.011 0.000 0.973 1689 M CB 1.477 34.062 32.600 -0.024 0.000 1.623 1689 M HN 0.483 nan 8.290 nan 0.000 0.434 1690 K N 3.237 123.576 120.400 -0.102 0.000 2.511 1690 K HA 0.042 4.363 4.320 0.002 0.000 0.277 1690 K C -0.343 176.213 176.600 -0.073 0.000 1.025 1690 K CA 0.761 56.968 56.287 -0.134 0.000 1.112 1690 K CB 0.028 32.432 32.500 -0.161 0.000 0.859 1690 K HN 0.884 nan 8.250 nan 0.000 0.485 1691 T N 0.450 114.985 114.554 -0.032 0.000 2.841 1691 T HA 0.486 4.838 4.350 0.002 0.000 0.296 1691 T C -0.655 174.114 174.700 0.115 0.000 1.166 1691 T CA -0.964 61.175 62.100 0.065 0.000 1.007 1691 T CB 1.207 70.213 68.868 0.229 0.000 1.253 1691 T HN 0.524 nan 8.240 nan 0.000 0.511 1692 D N 0.332 120.810 120.400 0.129 0.000 2.478 1692 D HA 0.586 5.227 4.640 0.002 0.000 0.269 1692 D C 1.971 178.397 176.300 0.211 0.000 1.232 1692 D CA -0.146 53.938 54.000 0.140 0.000 1.059 1692 D CB 0.041 40.876 40.800 0.057 0.000 1.104 1692 D HN 0.772 nan 8.370 nan 0.000 0.566 1693 A N 0.192 123.087 122.820 0.125 0.000 1.925 1693 A HA -0.343 3.978 4.320 0.002 0.000 0.244 1693 A C 1.210 178.682 177.584 -0.187 0.000 1.963 1693 A CA 2.747 54.779 52.037 -0.008 0.000 0.753 1693 A CB -1.144 17.816 19.000 -0.067 0.000 0.842 1693 A HN 0.817 nan 8.150 nan 0.000 0.530 1694 E N -3.077 116.978 120.200 -0.242 0.000 4.129 1694 E HA 0.466 4.817 4.350 0.002 0.000 0.222 1694 E C -0.349 176.040 176.600 -0.351 0.000 1.179 1694 E CA -0.520 55.507 56.400 -0.622 0.000 1.334 1694 E CB -0.939 28.511 29.700 -0.417 0.000 1.202 1694 E HN 0.722 nan 8.360 nan 0.000 0.428 1695 F N -0.788 119.225 119.950 0.105 0.000 3.023 1695 F HA -0.215 4.314 4.527 0.002 0.000 0.297 1695 F C -0.431 175.367 175.800 -0.003 0.000 0.858 1695 F CA -0.229 57.817 58.000 0.076 0.000 1.222 1695 F CB -1.554 37.482 39.000 0.061 0.000 1.263 1695 F HN 0.150 nan 8.300 nan 0.000 0.565 1696 V N 1.000 120.985 119.914 0.118 0.000 2.370 1696 V HA 0.379 4.500 4.120 0.002 0.000 0.283 1696 V C 0.769 176.843 176.094 -0.033 0.000 1.023 1696 V CA -0.670 61.632 62.300 0.004 0.000 0.857 1696 V CB 1.198 33.005 31.823 -0.026 0.000 0.985 1696 V HN 0.483 nan 8.190 nan 0.000 0.443 1697 C N 3.052 122.270 119.300 -0.138 0.000 2.352 1697 C HA 0.752 5.214 4.460 0.002 0.000 0.387 1697 C C 0.300 175.124 174.990 -0.276 0.000 1.294 1697 C CA -0.932 57.955 59.018 -0.217 0.000 2.137 1697 C CB 0.510 28.050 27.740 -0.332 0.000 2.146 1697 C HN 0.860 nan 8.230 nan 0.000 0.559 1698 E N -0.254 119.784 120.200 -0.269 0.000 2.280 1698 E HA 0.357 4.709 4.350 0.002 0.000 0.261 1698 E C -0.570 175.769 176.600 -0.435 0.000 1.088 1698 E CA -0.571 55.677 56.400 -0.254 0.000 0.915 1698 E CB 0.618 30.241 29.700 -0.128 0.000 1.141 1698 E HN 0.495 nan 8.360 nan 0.000 0.433 1699 R N 1.490 121.831 120.500 -0.265 0.000 2.235 1699 R HA 0.182 4.523 4.340 0.002 0.000 0.338 1699 R C -0.339 175.933 176.300 -0.045 0.000 1.087 1699 R CA -0.141 55.824 56.100 -0.224 0.000 0.948 1699 R CB 0.416 30.753 30.300 0.063 0.000 1.099 1699 R HN 0.535 nan 8.270 nan 0.000 0.483 1700 T N -0.817 113.694 114.554 -0.072 0.000 2.924 1700 T HA 0.174 4.525 4.350 0.002 0.000 0.291 1700 T C 1.012 175.834 174.700 0.204 0.000 1.045 1700 T CA -1.008 61.149 62.100 0.095 0.000 1.015 1700 T CB 1.454 70.352 68.868 0.049 0.000 1.103 1700 T HN 0.304 nan 8.240 nan 0.000 0.496 1701 L N 1.529 122.939 121.223 0.311 0.000 2.010 1701 L HA -0.124 4.217 4.340 0.002 0.000 0.219 1701 L C 2.408 179.423 176.870 0.241 0.000 1.077 1701 L CA 2.032 57.082 54.840 0.350 0.000 0.773 1701 L CB -1.037 41.148 42.059 0.210 0.000 0.892 1701 L HN 0.842 nan 8.230 nan 0.000 0.436 1702 K N -1.927 118.564 120.400 0.151 0.000 2.152 1702 K HA -0.245 4.076 4.320 0.002 0.000 0.206 1702 K C 2.072 178.725 176.600 0.089 0.000 1.048 1702 K CA 1.627 57.977 56.287 0.106 0.000 0.933 1702 K CB -0.582 31.968 32.500 0.084 0.000 0.721 1702 K HN 0.421 nan 8.250 nan 0.000 0.447 1703 Y N 0.812 121.050 120.300 -0.104 0.000 2.081 1703 Y HA -0.283 4.268 4.550 0.002 0.000 0.280 1703 Y C 1.618 177.394 175.900 -0.207 0.000 1.163 1703 Y CA 1.519 59.474 58.100 -0.243 0.000 1.135 1703 Y CB -0.571 37.598 38.460 -0.484 0.000 0.970 1703 Y HN -0.033 nan 8.280 nan 0.000 0.498 1704 F N -0.705 119.132 119.950 -0.189 0.000 2.149 1704 F HA -0.100 4.428 4.527 0.002 0.000 0.294 1704 F C 2.328 177.961 175.800 -0.279 0.000 1.095 1704 F CA 0.929 58.724 58.000 -0.341 0.000 1.276 1704 F CB -0.637 38.235 39.000 -0.215 0.000 1.023 1704 F HN -0.061 nan 8.300 nan 0.000 0.480 1705 L N -0.002 121.219 121.223 -0.003 0.000 2.191 1705 L HA -0.114 4.227 4.340 0.002 0.000 0.212 1705 L C 2.697 179.445 176.870 -0.204 0.000 1.103 1705 L CA 0.938 55.657 54.840 -0.201 0.000 0.769 1705 L CB -1.449 40.483 42.059 -0.211 0.000 0.908 1705 L HN 0.272 nan 8.230 nan 0.000 0.438 1706 G N 1.232 109.961 108.800 -0.119 0.000 2.721 1706 G HA2 -0.327 3.634 3.960 0.002 0.000 0.218 1706 G HA3 -0.327 3.634 3.960 0.002 0.000 0.218 1706 G C 1.428 176.214 174.900 -0.191 0.000 1.265 1706 G CA 1.315 46.345 45.100 -0.118 0.000 0.796 1706 G HN 0.250 nan 8.290 nan 0.000 0.620 1707 I N 1.935 122.366 120.570 -0.233 0.000 2.127 1707 I HA -0.199 3.972 4.170 0.002 0.000 0.241 1707 I C 3.318 179.265 176.117 -0.283 0.000 1.075 1707 I CA 1.474 62.606 61.300 -0.279 0.000 1.334 1707 I CB -0.450 37.386 38.000 -0.275 0.000 1.040 1707 I HN 0.267 nan 8.210 nan 0.000 0.405 1708 A N 0.491 123.185 122.820 -0.211 0.000 1.971 1708 A HA -0.241 4.080 4.320 0.002 0.000 0.222 1708 A C 2.278 179.727 177.584 -0.226 0.000 1.182 1708 A CA 2.232 54.155 52.037 -0.190 0.000 0.649 1708 A CB -1.515 17.336 19.000 -0.249 0.000 0.818 1708 A HN 0.529 nan 8.150 nan 0.000 0.458 1709 G N -2.074 106.573 108.800 -0.255 0.000 3.141 1709 G HA2 0.381 4.343 3.960 0.002 0.000 0.218 1709 G HA3 0.381 4.343 3.960 0.002 0.000 0.218 1709 G C 1.104 175.872 174.900 -0.221 0.000 1.170 1709 G CA 0.529 45.500 45.100 -0.215 0.000 0.769 1709 G HN 1.568 nan 8.290 nan 0.000 0.546 1710 G N 0.975 109.597 108.800 -0.297 0.000 2.416 1710 G HA2 -0.321 3.640 3.960 0.002 0.000 0.301 1710 G HA3 -0.321 3.640 3.960 0.002 0.000 0.301 1710 G C 0.631 175.311 174.900 -0.367 0.000 0.985 1710 G CA 0.474 45.351 45.100 -0.373 0.000 0.934 1710 G HN 0.498 nan 8.290 nan 0.000 0.513 1711 K N -1.413 118.814 120.400 -0.288 0.000 2.149 1711 K HA 0.139 4.460 4.320 0.002 0.000 0.245 1711 K C 0.268 176.677 176.600 -0.317 0.000 1.024 1711 K CA -0.544 55.592 56.287 -0.253 0.000 0.899 1711 K CB 0.703 33.129 32.500 -0.125 0.000 1.038 1711 K HN 0.271 nan 8.250 nan 0.000 0.496 1712 W N 1.226 122.340 121.300 -0.310 0.000 2.605 1712 W HA 0.105 4.766 4.660 0.002 0.000 0.327 1712 W C -0.255 176.160 176.519 -0.173 0.000 1.332 1712 W CA -0.518 56.636 57.345 -0.318 0.000 1.403 1712 W CB 0.545 29.640 29.460 -0.608 0.000 1.452 1712 W HN 0.048 nan 8.180 nan 0.000 0.503 1713 V N 7.158 127.180 119.914 0.179 0.000 2.288 1713 V HA 0.231 4.352 4.120 0.002 0.000 0.266 1713 V C -0.011 176.167 176.094 0.141 0.000 1.048 1713 V CA -0.773 61.608 62.300 0.136 0.000 0.842 1713 V CB -0.051 31.819 31.823 0.078 0.000 1.064 1713 V HN 0.255 nan 8.190 nan 0.000 0.472 1714 V N 2.229 122.208 119.914 0.109 0.000 2.680 1714 V HA 0.703 4.824 4.120 0.002 0.000 0.309 1714 V C 0.317 176.440 176.094 0.048 0.000 1.052 1714 V CA -0.764 61.547 62.300 0.019 0.000 0.908 1714 V CB 1.888 33.641 31.823 -0.116 0.000 1.001 1714 V HN 0.725 nan 8.190 nan 0.000 0.431 1715 S N 2.724 118.423 115.700 -0.003 0.000 2.545 1715 S HA 0.261 4.732 4.470 0.002 0.000 0.275 1715 S C 0.931 175.590 174.600 0.098 0.000 1.299 1715 S CA -0.101 58.139 58.200 0.066 0.000 1.048 1715 S CB 0.215 63.505 63.200 0.151 0.000 0.938 1715 S HN 0.915 nan 8.310 nan 0.000 0.496 1716 Y N 3.698 123.923 120.300 -0.124 0.000 2.248 1716 Y HA -0.393 4.158 4.550 0.002 0.000 0.274 1716 Y C 1.282 177.057 175.900 -0.210 0.000 1.277 1716 Y CA 2.426 60.388 58.100 -0.229 0.000 1.140 1716 Y CB -0.526 37.719 38.460 -0.358 0.000 0.934 1716 Y HN 0.844 nan 8.280 nan 0.000 0.529 1717 F N -1.979 117.997 119.950 0.043 0.000 2.269 1717 F HA -0.266 4.262 4.527 0.002 0.000 0.301 1717 F C 2.171 177.799 175.800 -0.286 0.000 1.082 1717 F CA 0.682 58.694 58.000 0.019 0.000 1.360 1717 F CB -0.674 38.603 39.000 0.462 0.000 1.041 1717 F HN 0.278 nan 8.300 nan 0.000 0.512 1718 W N 1.190 122.107 121.300 -0.638 0.000 2.290 1718 W HA -0.301 4.360 4.660 0.002 0.000 0.323 1718 W C 2.165 178.085 176.519 -0.999 0.000 1.260 1718 W CA 2.100 58.629 57.345 -1.360 0.000 1.266 1718 W CB -1.104 27.863 29.460 -0.821 0.000 1.149 1718 W HN -0.179 nan 8.180 nan 0.000 0.482 1719 V N 0.845 120.154 119.914 -1.009 0.000 2.223 1719 V HA -0.373 3.748 4.120 0.002 0.000 0.244 1719 V C 2.634 178.159 176.094 -0.950 0.000 1.045 1719 V CA 3.503 64.929 62.300 -1.456 0.000 1.000 1719 V CB -1.744 29.399 31.823 -1.134 0.000 0.635 1719 V HN 0.421 nan 8.190 nan 0.000 0.445 1720 T N -2.000 112.120 114.554 -0.724 0.000 2.881 1720 T HA -0.307 4.044 4.350 0.002 0.000 0.270 1720 T C 1.750 176.316 174.700 -0.223 0.000 1.068 1720 T CA 1.959 63.809 62.100 -0.416 0.000 1.131 1720 T CB -0.288 68.387 68.868 -0.321 0.000 0.871 1720 T HN 0.416 nan 8.240 nan 0.000 0.479 1721 Q N 0.906 120.581 119.800 -0.209 0.000 2.062 1721 Q HA 0.088 4.430 4.340 0.002 0.000 0.196 1721 Q C 2.598 178.516 176.000 -0.137 0.000 0.967 1721 Q CA 1.395 57.146 55.803 -0.086 0.000 0.832 1721 Q CB -0.378 28.402 28.738 0.070 0.000 0.899 1721 Q HN 0.532 nan 8.270 nan 0.000 0.442 1722 S N -0.104 115.408 115.700 -0.314 0.000 2.442 1722 S HA -0.067 4.404 4.470 0.002 0.000 0.236 1722 S C 1.686 176.280 174.600 -0.010 0.000 1.007 1722 S CA 0.795 58.890 58.200 -0.176 0.000 0.965 1722 S CB -0.166 62.851 63.200 -0.306 0.000 0.773 1722 S HN 0.350 nan 8.310 nan 0.000 0.504 1723 I N 1.130 121.644 120.570 -0.093 0.000 2.233 1723 I HA -0.154 4.017 4.170 0.002 0.000 0.243 1723 I C 2.438 178.545 176.117 -0.017 0.000 1.093 1723 I CA 1.109 62.399 61.300 -0.015 0.000 1.380 1723 I CB -0.193 37.770 38.000 -0.060 0.000 1.067 1723 I HN 0.227 nan 8.210 nan 0.000 0.413 1724 K N 1.410 121.788 120.400 -0.036 0.000 2.097 1724 K HA -0.184 4.137 4.320 0.002 0.000 0.206 1724 K C 1.397 177.999 176.600 0.004 0.000 1.049 1724 K CA 1.644 57.924 56.287 -0.011 0.000 0.933 1724 K CB 0.033 32.530 32.500 -0.005 0.000 0.717 1724 K HN 0.227 nan 8.250 nan 0.000 0.442 1725 E N 0.349 120.556 120.200 0.010 0.000 2.419 1725 E HA 0.032 4.383 4.350 0.002 0.000 0.190 1725 E C -0.821 175.795 176.600 0.025 0.000 1.040 1725 E CA -0.166 56.248 56.400 0.022 0.000 0.900 1725 E CB 0.221 29.944 29.700 0.038 0.000 1.054 1725 E HN 0.313 nan 8.360 nan 0.000 0.462 1726 R N 0.360 120.874 120.500 0.023 0.000 3.301 1726 R HA -0.243 4.098 4.340 0.002 0.000 0.249 1726 R C -0.163 176.164 176.300 0.045 0.000 0.964 1726 R CA 0.727 56.840 56.100 0.022 0.000 0.653 1726 R CB -1.704 28.595 30.300 -0.003 0.000 1.043 1726 R HN -0.075 nan 8.270 nan 0.000 0.454 1727 K N -0.741 119.712 120.400 0.087 0.000 2.889 1727 K HA 0.288 4.609 4.320 0.002 0.000 0.290 1727 K C -0.805 175.826 176.600 0.052 0.000 1.035 1727 K CA -0.866 55.501 56.287 0.133 0.000 0.776 1727 K CB 0.709 33.252 32.500 0.071 0.000 1.457 1727 K HN 0.158 nan 8.250 nan 0.000 0.363 1728 M N 2.821 122.370 119.600 -0.084 0.000 2.094 1728 M HA 0.253 4.734 4.480 0.002 0.000 0.348 1728 M C -0.232 176.101 176.300 0.054 0.000 1.267 1728 M CA -0.455 54.728 55.300 -0.195 0.000 1.125 1728 M CB -0.069 32.281 32.600 -0.418 0.000 1.527 1728 M HN 0.358 nan 8.290 nan 0.000 0.447 1729 L N 3.083 124.414 121.223 0.179 0.000 2.482 1729 L HA 0.210 4.551 4.340 0.002 0.000 0.242 1729 L C 0.610 177.694 176.870 0.356 0.000 1.210 1729 L CA -0.390 54.619 54.840 0.282 0.000 0.819 1729 L CB 0.232 42.469 42.059 0.296 0.000 1.203 1729 L HN 0.540 nan 8.230 nan 0.000 0.495 1730 N N -0.132 118.696 118.700 0.213 0.000 2.402 1730 N HA 0.070 4.811 4.740 0.002 0.000 0.252 1730 N C 0.504 175.857 175.510 -0.262 0.000 1.118 1730 N CA -0.027 53.027 53.050 0.006 0.000 0.945 1730 N CB 0.721 39.249 38.487 0.068 0.000 1.147 1730 N HN 0.446 nan 8.380 nan 0.000 0.495 1731 E N 0.658 120.361 120.200 -0.827 0.000 2.197 1731 E HA -0.324 4.027 4.350 0.002 0.000 0.205 1731 E C 1.009 177.047 176.600 -0.937 0.000 1.029 1731 E CA 1.438 56.968 56.400 -1.450 0.000 0.828 1731 E CB -0.210 28.127 29.700 -2.271 0.000 0.737 1731 E HN 0.578 nan 8.360 nan 0.000 0.464 1732 H N 0.708 119.377 119.070 -0.669 0.000 2.390 1732 H HA -0.109 4.449 4.556 0.002 0.000 0.298 1732 H C 0.855 176.137 175.328 -0.076 0.000 1.106 1732 H CA 1.630 57.572 56.048 -0.175 0.000 1.297 1732 H CB 0.026 29.773 29.762 -0.025 0.000 1.375 1732 H HN 0.187 nan 8.280 nan 0.000 0.509 1733 D N -1.439 118.952 120.400 -0.015 0.000 2.342 1733 D HA 0.010 4.651 4.640 0.002 0.000 0.221 1733 D C 0.266 176.397 176.300 -0.281 0.000 1.101 1733 D CA 0.186 54.128 54.000 -0.096 0.000 0.837 1733 D CB 0.197 40.963 40.800 -0.058 0.000 0.938 1733 D HN 0.365 nan 8.370 nan 0.000 0.508 1734 F N 0.784 120.550 119.950 -0.306 0.000 2.798 1734 F HA 0.157 4.685 4.527 0.002 0.000 0.328 1734 F C 1.106 176.516 175.800 -0.651 0.000 1.098 1734 F CA -0.457 57.221 58.000 -0.537 0.000 1.172 1734 F CB 0.973 39.724 39.000 -0.416 0.000 1.072 1734 F HN -0.283 nan 8.300 nan 0.000 0.555 1735 E N 1.202 121.292 120.200 -0.184 0.000 2.458 1735 E HA -0.008 4.343 4.350 0.002 0.000 0.264 1735 E C -0.213 176.335 176.600 -0.086 0.000 1.097 1735 E CA 0.032 56.408 56.400 -0.040 0.000 0.973 1735 E CB 1.275 31.049 29.700 0.123 0.000 0.963 1735 E HN -0.011 nan 8.360 nan 0.000 0.451 1736 V N 4.070 123.993 119.914 0.014 0.000 2.408 1736 V HA 0.152 4.273 4.120 0.002 0.000 0.267 1736 V C 0.784 176.918 176.094 0.067 0.000 1.047 1736 V CA -0.073 62.269 62.300 0.071 0.000 0.937 1736 V CB 0.884 32.746 31.823 0.066 0.000 0.999 1736 V HN 0.655 nan 8.190 nan 0.000 0.472 1737 R N 4.751 125.299 120.500 0.079 0.000 2.189 1737 R HA 0.382 4.723 4.340 0.002 0.000 0.218 1737 R C 0.963 177.125 176.300 -0.231 0.000 1.074 1737 R CA 0.807 56.902 56.100 -0.008 0.000 0.991 1737 R CB 0.100 30.417 30.300 0.028 0.000 0.883 1737 R HN 0.983 nan 8.270 nan 0.000 0.457 1738 G N 0.309 108.936 108.800 -0.289 0.000 2.321 1738 G HA2 0.257 4.218 3.960 0.002 0.000 0.296 1738 G HA3 0.257 4.218 3.960 0.002 0.000 0.296 1738 G C -2.103 172.650 174.900 -0.246 0.000 1.287 1738 G CA -0.562 44.185 45.100 -0.588 0.000 0.846 1738 G HN 0.210 nan 8.290 nan 0.000 0.508 1739 D N -2.644 117.667 120.400 -0.148 0.000 2.648 1739 D HA 0.443 5.084 4.640 0.002 0.000 0.244 1739 D C 1.204 177.493 176.300 -0.018 0.000 1.244 1739 D CA 0.003 53.942 54.000 -0.102 0.000 0.772 1739 D CB 1.249 41.974 40.800 -0.126 0.000 1.379 1739 D HN 1.203 nan 8.370 nan 0.000 0.428 1740 V N -1.064 118.830 119.914 -0.033 0.000 2.453 1740 V HA -0.215 3.906 4.120 0.002 0.000 0.252 1740 V C 1.601 177.724 176.094 0.048 0.000 1.068 1740 V CA 1.653 63.956 62.300 0.005 0.000 1.070 1740 V CB -1.069 30.750 31.823 -0.005 0.000 0.664 1740 V HN 0.561 nan 8.190 nan 0.000 0.461 1741 V N 0.665 120.626 119.914 0.078 0.000 2.500 1741 V HA 0.048 4.169 4.120 0.002 0.000 0.243 1741 V C 1.913 178.097 176.094 0.150 0.000 1.039 1741 V CA 1.854 64.224 62.300 0.117 0.000 1.053 1741 V CB -0.747 31.162 31.823 0.144 0.000 0.695 1741 V HN 0.556 nan 8.190 nan 0.000 0.463 1742 N N 0.364 119.191 118.700 0.212 0.000 2.235 1742 N HA 0.342 5.083 4.740 0.002 0.000 0.209 1742 N C 0.527 176.264 175.510 0.378 0.000 1.122 1742 N CA 0.970 54.181 53.050 0.269 0.000 0.845 1742 N CB 1.081 39.742 38.487 0.290 0.000 1.004 1742 N HN 0.531 nan 8.380 nan 0.000 0.499 1743 G N 0.663 109.606 108.800 0.238 0.000 3.069 1743 G HA2 -0.157 3.805 3.960 0.002 0.000 0.686 1743 G HA3 -0.157 3.805 3.960 0.002 0.000 0.686 1743 G C 0.241 175.173 174.900 0.054 0.000 1.161 1743 G CA -0.844 44.357 45.100 0.168 0.000 0.804 1743 G HN 0.198 nan 8.290 nan 0.000 0.608 1744 R N 0.420 120.929 120.500 0.015 0.000 2.355 1744 R HA -0.058 4.283 4.340 0.002 0.000 0.219 1744 R C 0.710 176.970 176.300 -0.067 0.000 1.107 1744 R CA 1.139 57.220 56.100 -0.031 0.000 1.021 1744 R CB 0.069 30.360 30.300 -0.015 0.000 0.852 1744 R HN 0.350 nan 8.270 nan 0.000 0.475 1745 N N -0.302 118.361 118.700 -0.061 0.000 3.029 1745 N HA -0.015 4.726 4.740 0.002 0.000 0.198 1745 N C -1.113 174.425 175.510 0.048 0.000 1.444 1745 N CA -0.185 52.846 53.050 -0.031 0.000 0.784 1745 N CB 0.289 38.777 38.487 0.001 0.000 1.539 1745 N HN 0.233 nan 8.380 nan 0.000 0.582 1746 H N -0.019 119.080 119.070 0.048 0.000 3.367 1746 H HA 0.362 4.919 4.556 0.002 0.000 0.257 1746 H C -0.070 175.282 175.328 0.039 0.000 1.201 1746 H CA 0.025 56.099 56.048 0.044 0.000 1.102 1746 H CB 0.270 30.065 29.762 0.054 0.000 1.656 1746 H HN -0.000 nan 8.280 nan 0.000 0.662 1747 Q N 0.297 120.197 119.800 0.166 0.000 2.481 1747 Q HA -0.164 4.177 4.340 0.002 0.000 0.258 1747 Q C 1.639 177.737 176.000 0.164 0.000 0.961 1747 Q CA 1.043 56.919 55.803 0.122 0.000 1.121 1747 Q CB -2.137 26.652 28.738 0.084 0.000 1.503 1747 Q HN 0.796 nan 8.270 nan 0.000 0.544 1748 G N 1.159 110.170 108.800 0.352 0.000 2.812 1748 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 1748 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 1748 G C -0.971 173.941 174.900 0.020 0.000 1.287 1748 G CA 1.331 46.580 45.100 0.249 0.000 0.796 1748 G HN 0.448 nan 8.290 nan 0.000 0.649 1749 P HA -0.020 nan 4.420 nan 0.000 0.216 1749 P C 1.766 178.927 177.300 -0.231 0.000 1.150 1749 P CA 1.446 64.448 63.100 -0.164 0.000 0.837 1749 P CB -0.063 31.583 31.700 -0.091 0.000 0.786 1750 K N -0.204 120.113 120.400 -0.138 0.000 1.986 1750 K HA -0.282 4.039 4.320 0.002 0.000 0.230 1750 K C 2.199 178.700 176.600 -0.166 0.000 1.048 1750 K CA 1.863 58.069 56.287 -0.136 0.000 1.008 1750 K CB -0.334 32.133 32.500 -0.055 0.000 0.737 1750 K HN -0.161 nan 8.250 nan 0.000 0.447 1751 R N -0.297 120.143 120.500 -0.100 0.000 2.191 1751 R HA -0.242 4.099 4.340 0.002 0.000 0.248 1751 R C 2.244 178.391 176.300 -0.255 0.000 1.127 1751 R CA 2.039 58.092 56.100 -0.078 0.000 0.943 1751 R CB -1.425 28.902 30.300 0.045 0.000 0.891 1751 R HN 0.519 nan 8.270 nan 0.000 0.439 1752 A N 0.507 123.023 122.820 -0.508 0.000 1.873 1752 A HA -0.147 4.175 4.320 0.002 0.000 0.215 1752 A C 2.332 179.512 177.584 -0.673 0.000 1.186 1752 A CA 1.563 52.947 52.037 -1.089 0.000 0.616 1752 A CB -0.511 17.816 19.000 -1.122 0.000 0.823 1752 A HN 0.317 nan 8.150 nan 0.000 0.442 1753 R N -0.068 120.130 120.500 -0.504 0.000 2.117 1753 R HA -0.199 4.142 4.340 0.002 0.000 0.243 1753 R C 1.708 177.804 176.300 -0.341 0.000 1.143 1753 R CA 2.068 57.888 56.100 -0.468 0.000 0.968 1753 R CB -0.181 29.769 30.300 -0.583 0.000 0.863 1753 R HN 0.722 nan 8.270 nan 0.000 0.444 1754 E N -1.254 118.785 120.200 -0.268 0.000 2.415 1754 E HA 0.053 4.404 4.350 0.002 0.000 0.197 1754 E C 0.503 177.034 176.600 -0.115 0.000 1.007 1754 E CA 0.251 56.553 56.400 -0.164 0.000 0.890 1754 E CB 0.726 30.359 29.700 -0.112 0.000 0.891 1754 E HN 0.110 nan 8.360 nan 0.000 0.496 1755 S N 1.704 117.328 115.700 -0.126 0.000 2.677 1755 S HA 0.073 4.544 4.470 0.002 0.000 0.246 1755 S C 0.996 175.609 174.600 0.022 0.000 1.005 1755 S CA -0.088 58.112 58.200 0.000 0.000 1.062 1755 S CB 0.123 63.424 63.200 0.168 0.000 0.778 1755 S HN 0.130 nan 8.310 nan 0.000 0.461 1756 Q N 1.033 120.803 119.800 -0.049 0.000 2.482 1756 Q HA 0.084 4.425 4.340 0.002 0.000 0.209 1756 Q C 0.435 176.430 176.000 -0.009 0.000 0.961 1756 Q CA 0.615 56.393 55.803 -0.041 0.000 0.945 1756 Q CB -0.040 28.648 28.738 -0.083 0.000 1.012 1756 Q HN 0.419 nan 8.270 nan 0.000 0.515 1757 D N 0.857 121.257 120.400 -0.001 0.000 2.342 1757 D HA 0.047 4.688 4.640 0.002 0.000 0.221 1757 D C -0.070 176.237 176.300 0.011 0.000 1.101 1757 D CA 0.117 54.119 54.000 0.003 0.000 0.837 1757 D CB 0.455 41.253 40.800 -0.003 0.000 0.938 1757 D HN 0.248 nan 8.370 nan 0.000 0.508 1758 R N -0.195 120.318 120.500 0.021 0.000 2.937 1758 R HA 0.049 4.391 4.340 0.002 0.000 0.195 1758 R C -1.043 175.257 176.300 -0.001 0.000 1.522 1758 R CA -0.715 55.391 56.100 0.010 0.000 0.947 1758 R CB -0.248 30.054 30.300 0.004 0.000 1.503 1758 R HN -0.303 nan 8.270 nan 0.000 0.491 1759 K N 3.359 123.754 120.400 -0.008 0.000 2.326 1759 K HA 0.123 4.444 4.320 0.002 0.000 0.275 1759 K C 1.707 178.154 176.600 -0.256 0.000 1.018 1759 K CA -0.315 55.927 56.287 -0.075 0.000 0.962 1759 K CB 1.291 33.780 32.500 -0.019 0.000 0.953 1759 K HN 0.619 nan 8.250 nan 0.000 0.475 1760 I N -2.177 118.006 120.570 -0.646 0.000 2.502 1760 I HA -0.201 3.970 4.170 0.002 0.000 0.258 1760 I C 0.886 176.790 176.117 -0.356 0.000 1.172 1760 I CA 1.576 62.460 61.300 -0.693 0.000 1.430 1760 I CB -0.390 36.919 38.000 -1.153 0.000 1.086 1760 I HN 0.367 nan 8.210 nan 0.000 0.440 1761 F N 1.401 121.265 119.950 -0.142 0.000 2.668 1761 F HA 0.383 4.911 4.527 0.002 0.000 0.301 1761 F C 0.821 176.620 175.800 -0.002 0.000 1.106 1761 F CA -1.074 56.902 58.000 -0.040 0.000 1.289 1761 F CB 0.180 39.162 39.000 -0.030 0.000 1.006 1761 F HN -0.177 nan 8.300 nan 0.000 0.535 1762 R N 0.862 121.440 120.500 0.130 0.000 2.478 1762 R HA -0.103 4.238 4.340 0.002 0.000 0.277 1762 R C 1.330 177.704 176.300 0.124 0.000 0.913 1762 R CA 1.095 57.252 56.100 0.096 0.000 1.125 1762 R CB -0.301 30.029 30.300 0.050 0.000 0.863 1762 R HN 0.528 nan 8.270 nan 0.000 0.426 1763 G N 2.821 111.691 108.800 0.115 0.000 2.341 1763 G HA2 -0.281 3.680 3.960 0.002 0.000 0.292 1763 G HA3 -0.281 3.680 3.960 0.002 0.000 0.292 1763 G C -0.059 174.935 174.900 0.157 0.000 1.021 1763 G CA 0.098 45.276 45.100 0.130 0.000 0.905 1763 G HN 0.408 nan 8.290 nan 0.000 0.508 1764 L N -1.078 120.227 121.223 0.136 0.000 2.346 1764 L HA 0.611 4.952 4.340 0.002 0.000 0.274 1764 L C 0.155 177.078 176.870 0.089 0.000 1.007 1764 L CA -0.822 54.081 54.840 0.105 0.000 0.818 1764 L CB 2.250 44.353 42.059 0.074 0.000 1.284 1764 L HN 0.176 nan 8.230 nan 0.000 0.424 1765 E N 2.793 123.044 120.200 0.085 0.000 2.101 1765 E HA 0.466 4.817 4.350 0.002 0.000 0.260 1765 E C -1.032 175.710 176.600 0.235 0.000 0.897 1765 E CA -0.323 56.176 56.400 0.165 0.000 0.744 1765 E CB 1.164 30.999 29.700 0.224 0.000 1.140 1765 E HN 0.386 nan 8.360 nan 0.000 0.419 1766 I N 2.609 123.277 120.570 0.164 0.000 2.498 1766 I HA 0.331 4.503 4.170 0.002 0.000 0.301 1766 I C -0.418 175.804 176.117 0.176 0.000 0.984 1766 I CA -0.782 60.606 61.300 0.148 0.000 1.204 1766 I CB 1.545 39.554 38.000 0.016 0.000 1.362 1766 I HN 0.514 nan 8.210 nan 0.000 0.471 1767 C N 6.351 125.773 119.300 0.204 0.000 2.432 1767 C HA 0.518 4.979 4.460 0.002 0.000 0.334 1767 C C -0.231 174.875 174.990 0.194 0.000 1.155 1767 C CA -0.768 58.316 59.018 0.110 0.000 1.335 1767 C CB -0.598 27.085 27.740 -0.095 0.000 1.964 1767 C HN 0.870 nan 8.230 nan 0.000 0.444 1768 C N 5.944 125.355 119.300 0.185 0.000 2.442 1768 C HA 0.396 4.857 4.460 0.002 0.000 0.362 1768 C C -0.346 174.938 174.990 0.490 0.000 1.242 1768 C CA -0.187 59.026 59.018 0.325 0.000 1.741 1768 C CB -1.700 26.066 27.740 0.043 0.000 2.378 1768 C HN 0.834 nan 8.230 nan 0.000 0.549 1769 Y N 2.800 123.333 120.300 0.389 0.000 2.377 1769 Y HA 0.630 5.181 4.550 0.002 0.000 0.339 1769 Y C 0.605 176.579 175.900 0.123 0.000 1.011 1769 Y CA 0.997 59.233 58.100 0.227 0.000 1.093 1769 Y CB 1.010 39.591 38.460 0.202 0.000 1.201 1769 Y HN 1.109 nan 8.280 nan 0.000 0.455 1770 G N 5.513 113.892 108.800 -0.701 0.000 2.752 1770 G HA2 -0.186 3.775 3.960 0.002 0.000 0.234 1770 G HA3 -0.186 3.775 3.960 0.002 0.000 0.234 1770 G C -3.085 171.393 174.900 -0.704 0.000 1.367 1770 G CA -0.712 43.876 45.100 -0.853 0.000 0.879 1770 G HN 0.632 nan 8.290 nan 0.000 0.563 1771 P HA 0.741 nan 4.420 nan 0.000 0.290 1771 P C -0.725 176.192 177.300 -0.638 0.000 1.275 1771 P CA -0.563 62.214 63.100 -0.538 0.000 0.841 1771 P CB 0.805 32.205 31.700 -0.500 0.000 1.042 1772 F N -0.556 119.312 119.950 -0.137 0.000 2.639 1772 F HA 0.731 5.259 4.527 0.002 0.000 0.339 1772 F C 1.002 176.775 175.800 -0.046 0.000 1.071 1772 F CA -0.375 57.586 58.000 -0.065 0.000 0.994 1772 F CB 1.196 40.176 39.000 -0.033 0.000 1.341 1772 F HN 0.254 nan 8.300 nan 0.000 0.498 1773 T N -3.266 111.405 114.554 0.195 0.000 2.906 1773 T HA 0.363 4.714 4.350 0.002 0.000 0.295 1773 T C -0.191 174.575 174.700 0.109 0.000 1.075 1773 T CA -0.692 61.473 62.100 0.109 0.000 1.005 1773 T CB 1.494 70.406 68.868 0.072 0.000 1.136 1773 T HN 0.741 nan 8.240 nan 0.000 0.498 1774 N N -0.579 118.170 118.700 0.082 0.000 2.758 1774 N HA -0.217 4.524 4.740 0.002 0.000 0.245 1774 N C -0.315 175.244 175.510 0.082 0.000 1.059 1774 N CA 1.239 54.337 53.050 0.079 0.000 0.900 1774 N CB -0.898 37.641 38.487 0.087 0.000 1.145 1774 N HN 0.817 nan 8.380 nan 0.000 0.590 1775 M N 0.296 119.943 119.600 0.078 0.000 2.150 1775 M HA 0.292 4.773 4.480 0.002 0.000 0.255 1775 M C -2.777 173.533 176.300 0.018 0.000 0.963 1775 M CA -1.590 53.738 55.300 0.047 0.000 1.033 1775 M CB 1.578 34.190 32.600 0.021 0.000 2.007 1775 M HN -0.263 nan 8.290 nan 0.000 0.462 1776 P HA 0.109 nan 4.420 nan 0.000 0.264 1776 P C 0.344 177.602 177.300 -0.071 0.000 1.193 1776 P CA 0.170 63.270 63.100 -0.000 0.000 0.763 1776 P CB 0.630 32.340 31.700 0.016 0.000 0.810 1777 T N 1.708 116.201 114.554 -0.102 0.000 2.653 1777 T HA -0.214 4.137 4.350 0.002 0.000 0.268 1777 T C 1.267 175.885 174.700 -0.137 0.000 1.035 1777 T CA 2.158 64.119 62.100 -0.232 0.000 1.154 1777 T CB -0.776 68.028 68.868 -0.107 0.000 0.862 1777 T HN 0.635 nan 8.240 nan 0.000 0.441 1778 D N 0.674 121.045 120.400 -0.049 0.000 2.221 1778 D HA -0.172 4.469 4.640 0.002 0.000 0.204 1778 D C 1.902 178.235 176.300 0.055 0.000 0.982 1778 D CA 0.819 54.815 54.000 -0.007 0.000 0.857 1778 D CB -0.196 40.597 40.800 -0.010 0.000 0.934 1778 D HN 0.325 nan 8.370 nan 0.000 0.475 1779 Q N 0.115 119.947 119.800 0.052 0.000 2.096 1779 Q HA -0.010 4.331 4.340 0.002 0.000 0.197 1779 Q C 2.402 178.445 176.000 0.073 0.000 0.964 1779 Q CA 0.159 56.050 55.803 0.146 0.000 0.838 1779 Q CB -0.577 28.231 28.738 0.118 0.000 0.906 1779 Q HN 0.283 nan 8.270 nan 0.000 0.444 1780 L N 1.979 123.156 121.223 -0.076 0.000 2.012 1780 L HA -0.198 4.143 4.340 0.002 0.000 0.210 1780 L C 1.910 178.734 176.870 -0.077 0.000 1.073 1780 L CA 1.925 56.669 54.840 -0.160 0.000 0.748 1780 L CB -0.781 41.060 42.059 -0.364 0.000 0.891 1780 L HN 0.233 nan 8.230 nan 0.000 0.431 1781 E N -1.808 118.367 120.200 -0.042 0.000 2.085 1781 E HA -0.297 4.055 4.350 0.002 0.000 0.194 1781 E C 1.944 178.629 176.600 0.141 0.000 0.994 1781 E CA 1.403 57.820 56.400 0.028 0.000 0.801 1781 E CB -0.539 29.176 29.700 0.025 0.000 0.743 1781 E HN 0.645 nan 8.360 nan 0.000 0.453 1782 W N 1.752 123.027 121.300 -0.041 0.000 2.358 1782 W HA -0.137 4.523 4.660 0.002 0.000 0.303 1782 W C 2.086 178.603 176.519 -0.003 0.000 1.208 1782 W CA 1.189 58.524 57.345 -0.016 0.000 1.274 1782 W CB -0.520 28.931 29.460 -0.013 0.000 1.138 1782 W HN -0.013 nan 8.180 nan 0.000 0.515 1783 M N 0.325 119.885 119.600 -0.066 0.000 2.065 1783 M HA -0.247 4.234 4.480 0.002 0.000 0.259 1783 M C 2.137 178.387 176.300 -0.083 0.000 1.071 1783 M CA 3.232 58.409 55.300 -0.205 0.000 1.109 1783 M CB -0.788 31.716 32.600 -0.161 0.000 1.313 1783 M HN -0.063 nan 8.290 nan 0.000 0.408 1784 V N -1.690 118.237 119.914 0.021 0.000 2.407 1784 V HA -0.255 3.866 4.120 0.002 0.000 0.248 1784 V C 1.928 178.109 176.094 0.147 0.000 1.055 1784 V CA 1.904 64.292 62.300 0.147 0.000 1.049 1784 V CB -1.410 30.439 31.823 0.043 0.000 0.662 1784 V HN 0.609 nan 8.190 nan 0.000 0.455 1785 Q N -0.157 119.709 119.800 0.110 0.000 2.152 1785 Q HA -0.165 4.177 4.340 0.002 0.000 0.206 1785 Q C 2.238 178.296 176.000 0.096 0.000 0.985 1785 Q CA 2.278 58.160 55.803 0.133 0.000 0.863 1785 Q CB -0.301 28.559 28.738 0.204 0.000 0.904 1785 Q HN 0.689 nan 8.270 nan 0.000 0.422 1786 L N -0.894 120.328 121.223 -0.001 0.000 2.141 1786 L HA -0.158 4.184 4.340 0.002 0.000 0.209 1786 L C 1.596 178.456 176.870 -0.017 0.000 1.094 1786 L CA 0.531 55.327 54.840 -0.074 0.000 0.763 1786 L CB 0.107 41.983 42.059 -0.305 0.000 0.908 1786 L HN 0.308 nan 8.230 nan 0.000 0.437 1787 C N 0.511 119.824 119.300 0.021 0.000 2.396 1787 C HA 0.439 4.900 4.460 0.002 0.000 0.334 1787 C C 1.649 176.696 174.990 0.094 0.000 1.313 1787 C CA -0.365 58.652 59.018 -0.001 0.000 1.719 1787 C CB -1.593 26.010 27.740 -0.228 0.000 1.893 1787 C HN 0.709 nan 8.230 nan 0.000 0.589 1788 G N 1.328 110.197 108.800 0.114 0.000 2.283 1788 G HA2 -0.060 3.901 3.960 0.002 0.000 0.280 1788 G HA3 -0.060 3.901 3.960 0.002 0.000 0.280 1788 G C 0.393 175.400 174.900 0.177 0.000 1.029 1788 G CA 0.421 45.594 45.100 0.120 0.000 0.840 1788 G HN 0.993 nan 8.290 nan 0.000 0.505 1789 A N -0.592 122.372 122.820 0.240 0.000 2.262 1789 A HA 0.872 5.193 4.320 0.002 0.000 0.273 1789 A C 0.923 178.576 177.584 0.114 0.000 1.202 1789 A CA 0.800 52.931 52.037 0.156 0.000 0.811 1789 A CB 0.550 19.585 19.000 0.059 0.000 1.159 1789 A HN 2.049 nan 8.150 nan 0.000 0.505 1790 S N -1.786 113.971 115.700 0.094 0.000 2.540 1790 S HA 0.595 5.066 4.470 0.002 0.000 0.275 1790 S C -0.858 173.791 174.600 0.081 0.000 1.123 1790 S CA -0.710 57.542 58.200 0.087 0.000 0.907 1790 S CB 1.033 64.283 63.200 0.082 0.000 1.081 1790 S HN 0.753 nan 8.310 nan 0.000 0.476 1791 V N 1.941 121.895 119.914 0.066 0.000 2.743 1791 V HA 0.619 4.741 4.120 0.002 0.000 0.301 1791 V C -0.260 175.847 176.094 0.022 0.000 1.057 1791 V CA -0.507 61.822 62.300 0.048 0.000 1.006 1791 V CB 1.529 33.377 31.823 0.042 0.000 1.024 1791 V HN 0.836 nan 8.190 nan 0.000 0.473 1792 V N 3.725 123.627 119.914 -0.021 0.000 2.656 1792 V HA 0.465 4.587 4.120 0.002 0.000 0.307 1792 V C 0.469 176.497 176.094 -0.111 0.000 1.051 1792 V CA -0.792 61.438 62.300 -0.116 0.000 0.893 1792 V CB 1.897 33.519 31.823 -0.335 0.000 0.999 1792 V HN 0.764 nan 8.190 nan 0.000 0.426 1793 K N 1.807 122.152 120.400 -0.092 0.000 2.044 1793 K HA 0.154 4.475 4.320 0.002 0.000 0.204 1793 K C 0.659 177.234 176.600 -0.041 0.000 1.045 1793 K CA 1.064 57.326 56.287 -0.043 0.000 0.951 1793 K CB 0.263 32.749 32.500 -0.023 0.000 0.738 1793 K HN 0.852 nan 8.250 nan 0.000 0.443 1794 E N 0.650 120.791 120.200 -0.097 0.000 2.244 1794 E HA 0.201 4.552 4.350 0.002 0.000 0.266 1794 E C 0.990 177.445 176.600 -0.243 0.000 0.914 1794 E CA -0.416 55.935 56.400 -0.081 0.000 0.794 1794 E CB 1.502 31.186 29.700 -0.027 0.000 1.210 1794 E HN -0.161 nan 8.360 nan 0.000 0.414 1795 L N 0.945 122.028 121.223 -0.233 0.000 2.081 1795 L HA -0.204 4.137 4.340 0.002 0.000 0.212 1795 L C 1.910 178.664 176.870 -0.192 0.000 1.080 1795 L CA 1.841 56.495 54.840 -0.311 0.000 0.754 1795 L CB -0.514 41.415 42.059 -0.217 0.000 0.893 1795 L HN 0.512 nan 8.230 nan 0.000 0.433 1796 S N -2.371 113.268 115.700 -0.101 0.000 2.840 1796 S HA 0.113 4.585 4.470 0.002 0.000 0.235 1796 S C 1.185 175.758 174.600 -0.045 0.000 0.968 1796 S CA -0.105 58.078 58.200 -0.029 0.000 1.026 1796 S CB 0.255 63.449 63.200 -0.010 0.000 0.788 1796 S HN 0.195 nan 8.310 nan 0.000 0.487 1797 S N 0.444 116.065 115.700 -0.131 0.000 2.559 1797 S HA 0.371 4.842 4.470 0.002 0.000 0.226 1797 S C 0.026 174.597 174.600 -0.049 0.000 1.000 1797 S CA -0.718 57.424 58.200 -0.097 0.000 0.948 1797 S CB -0.099 63.020 63.200 -0.133 0.000 0.870 1797 S HN 0.633 nan 8.310 nan 0.000 0.497 1798 F N 2.991 122.934 119.950 -0.012 0.000 2.571 1798 F HA 0.032 4.560 4.527 0.002 0.000 0.384 1798 F C 1.104 176.893 175.800 -0.018 0.000 1.058 1798 F CA -0.047 57.943 58.000 -0.017 0.000 1.200 1798 F CB 0.337 39.320 39.000 -0.029 0.000 1.077 1798 F HN -0.104 nan 8.300 nan 0.000 0.558 1799 T N 6.513 121.201 114.554 0.223 0.000 2.736 1799 T HA 0.066 4.417 4.350 0.002 0.000 0.275 1799 T C 0.595 175.330 174.700 0.058 0.000 0.962 1799 T CA -0.023 62.138 62.100 0.103 0.000 1.214 1799 T CB -0.392 68.520 68.868 0.073 0.000 0.904 1799 T HN 0.302 nan 8.240 nan 0.000 0.529 1800 L N 2.646 123.893 121.223 0.040 0.000 2.482 1800 L HA 0.627 4.968 4.340 0.002 0.000 0.242 1800 L C 1.203 178.062 176.870 -0.020 0.000 1.210 1800 L CA -0.206 54.635 54.840 0.001 0.000 0.819 1800 L CB 0.125 42.188 42.059 0.007 0.000 1.203 1800 L HN 0.866 nan 8.230 nan 0.000 0.495 1801 G N -0.648 108.130 108.800 -0.036 0.000 2.515 1801 G HA2 -0.153 3.808 3.960 0.002 0.000 0.686 1801 G HA3 -0.153 3.808 3.960 0.002 0.000 0.686 1801 G C 0.194 175.045 174.900 -0.081 0.000 1.274 1801 G CA -0.169 44.902 45.100 -0.049 0.000 0.874 1801 G HN 0.826 nan 8.290 nan 0.000 0.631 1802 T N -1.313 113.191 114.554 -0.083 0.000 3.113 1802 T HA 0.304 4.655 4.350 0.002 0.000 0.256 1802 T C 2.474 177.075 174.700 -0.165 0.000 1.131 1802 T CA 1.609 63.637 62.100 -0.119 0.000 1.074 1802 T CB -0.088 68.729 68.868 -0.085 0.000 0.944 1802 T HN 1.990 nan 8.240 nan 0.000 0.516 1803 G N 1.624 110.352 108.800 -0.121 0.000 2.631 1803 G HA2 -0.067 3.894 3.960 0.002 0.000 0.219 1803 G HA3 -0.067 3.894 3.960 0.002 0.000 0.219 1803 G C 0.631 175.418 174.900 -0.188 0.000 1.214 1803 G CA 1.337 46.370 45.100 -0.111 0.000 0.785 1803 G HN 0.552 nan 8.290 nan 0.000 0.596 1804 V N -1.785 117.996 119.914 -0.222 0.000 3.184 1804 V HA 0.593 4.714 4.120 0.002 0.000 0.308 1804 V C -1.060 174.780 176.094 -0.423 0.000 1.243 1804 V CA -0.975 61.178 62.300 -0.246 0.000 1.058 1804 V CB 1.866 33.654 31.823 -0.060 0.000 1.183 1804 V HN 0.397 nan 8.190 nan 0.000 0.471 1805 H N 1.786 120.814 119.070 -0.070 0.000 2.906 1805 H HA 0.507 5.064 4.556 0.002 0.000 0.324 1805 H C -2.740 172.483 175.328 -0.175 0.000 0.973 1805 H CA -1.353 54.625 56.048 -0.116 0.000 1.321 1805 H CB 1.836 31.553 29.762 -0.076 0.000 1.535 1805 H HN 0.422 nan 8.280 nan 0.000 0.518 1806 P HA 0.460 nan 4.420 nan 0.000 0.287 1806 P C -0.764 176.307 177.300 -0.383 0.000 1.279 1806 P CA -0.672 62.135 63.100 -0.488 0.000 0.867 1806 P CB 2.270 33.268 31.700 -1.170 0.000 1.127 1807 I N 0.401 120.820 120.570 -0.253 0.000 2.644 1807 I HA 0.208 4.379 4.170 0.002 0.000 0.291 1807 I C -0.577 175.580 176.117 0.065 0.000 1.180 1807 I CA -0.959 60.238 61.300 -0.171 0.000 1.040 1807 I CB 2.530 40.361 38.000 -0.281 0.000 1.255 1807 I HN -0.020 nan 8.210 nan 0.000 0.422 1808 V N 6.403 126.357 119.914 0.066 0.000 2.406 1808 V HA 0.391 4.512 4.120 0.002 0.000 0.272 1808 V C -0.122 176.053 176.094 0.135 0.000 1.043 1808 V CA -0.651 61.751 62.300 0.170 0.000 0.915 1808 V CB 1.455 33.365 31.823 0.145 0.000 0.988 1808 V HN 0.395 nan 8.190 nan 0.000 0.466 1809 V N 6.415 126.458 119.914 0.215 0.000 2.370 1809 V HA 0.587 4.708 4.120 0.002 0.000 0.283 1809 V C 0.026 176.334 176.094 0.357 0.000 1.023 1809 V CA -0.424 62.026 62.300 0.251 0.000 0.857 1809 V CB 1.562 33.544 31.823 0.264 0.000 0.985 1809 V HN 0.755 nan 8.190 nan 0.000 0.443 1810 V N 2.271 122.333 119.914 0.247 0.000 3.113 1810 V HA 0.736 4.857 4.120 0.002 0.000 0.316 1810 V C -0.643 175.480 176.094 0.049 0.000 1.125 1810 V CA -0.799 61.589 62.300 0.147 0.000 1.026 1810 V CB 2.012 33.905 31.823 0.116 0.000 1.080 1810 V HN 0.885 nan 8.190 nan 0.000 0.444 1811 Q N 1.778 121.501 119.800 -0.127 0.000 2.347 1811 Q HA 0.458 4.799 4.340 0.002 0.000 0.265 1811 Q C -2.534 173.432 176.000 -0.057 0.000 1.024 1811 Q CA -1.692 54.069 55.803 -0.070 0.000 0.731 1811 Q CB 2.683 31.440 28.738 0.033 0.000 1.245 1811 Q HN 0.579 nan 8.270 nan 0.000 0.472 1812 P HA -0.079 nan 4.420 nan 0.000 0.226 1812 P C -0.093 177.240 177.300 0.055 0.000 1.153 1812 P CA 0.960 63.755 63.100 -0.508 0.000 0.777 1812 P CB 0.390 31.554 31.700 -0.893 0.000 0.794 1813 D N -0.120 120.322 120.400 0.070 0.000 2.219 1813 D HA -0.068 4.573 4.640 0.002 0.000 0.205 1813 D C 1.565 177.948 176.300 0.138 0.000 0.970 1813 D CA 0.987 55.050 54.000 0.105 0.000 0.851 1813 D CB -0.837 40.004 40.800 0.068 0.000 0.943 1813 D HN 0.117 nan 8.370 nan 0.000 0.488 1814 A N -0.361 122.530 122.820 0.118 0.000 2.411 1814 A HA 0.212 4.534 4.320 0.002 0.000 0.251 1814 A C -0.390 177.153 177.584 -0.069 0.000 1.317 1814 A CA -0.431 51.593 52.037 -0.022 0.000 0.904 1814 A CB -0.486 18.421 19.000 -0.156 0.000 0.993 1814 A HN 0.066 nan 8.150 nan 0.000 0.504 1815 W N -2.012 119.267 121.300 -0.035 0.000 2.578 1815 W HA 0.494 5.155 4.660 0.002 0.000 0.353 1815 W C 0.558 177.092 176.519 0.025 0.000 1.088 1815 W CA -0.286 57.060 57.345 0.001 0.000 1.235 1815 W CB 1.329 30.839 29.460 0.085 0.000 1.362 1815 W HN -0.045 nan 8.180 nan 0.000 0.592 1816 T N 1.457 116.166 114.554 0.258 0.000 3.228 1816 T HA 0.184 4.535 4.350 0.002 0.000 0.278 1816 T C -0.453 174.356 174.700 0.183 0.000 1.014 1816 T CA -0.143 62.060 62.100 0.173 0.000 0.904 1816 T CB -0.229 68.692 68.868 0.088 0.000 1.110 1816 T HN 0.195 nan 8.240 nan 0.000 0.541 1817 E N 0.841 121.203 120.200 0.270 0.000 2.248 1817 E HA 0.349 4.700 4.350 0.002 0.000 0.267 1817 E C -0.382 176.258 176.600 0.066 0.000 0.877 1817 E CA -0.380 56.147 56.400 0.212 0.000 0.759 1817 E CB 2.390 32.319 29.700 0.382 0.000 1.182 1817 E HN -0.049 nan 8.360 nan 0.000 0.418 1818 D N 0.727 121.143 120.400 0.028 0.000 2.431 1818 D HA -0.019 4.622 4.640 0.002 0.000 0.235 1818 D C 0.976 177.254 176.300 -0.037 0.000 0.980 1818 D CA 0.454 54.441 54.000 -0.021 0.000 0.912 1818 D CB 0.202 41.001 40.800 -0.002 0.000 1.056 1818 D HN 0.260 nan 8.370 nan 0.000 0.494 1819 N N 0.095 118.791 118.700 -0.007 0.000 2.551 1819 N HA 0.081 4.822 4.740 0.002 0.000 0.199 1819 N C 1.189 176.686 175.510 -0.022 0.000 1.277 1819 N CA 0.241 53.289 53.050 -0.005 0.000 0.870 1819 N CB 0.149 38.651 38.487 0.026 0.000 1.028 1819 N HN 0.125 nan 8.380 nan 0.000 0.452 1820 G N 0.143 108.868 108.800 -0.125 0.000 2.629 1820 G HA2 -0.092 3.869 3.960 0.002 0.000 0.213 1820 G HA3 -0.092 3.869 3.960 0.002 0.000 0.213 1820 G C 0.690 175.360 174.900 -0.384 0.000 1.425 1820 G CA 0.645 45.632 45.100 -0.189 0.000 0.929 1820 G HN 0.414 nan 8.290 nan 0.000 0.527 1821 F N -1.035 118.440 119.950 -0.793 0.000 2.682 1821 F HA 0.464 4.992 4.527 0.002 0.000 0.308 1821 F C 1.654 177.135 175.800 -0.531 0.000 1.093 1821 F CA -0.352 57.181 58.000 -0.779 0.000 1.244 1821 F CB -0.327 37.927 39.000 -1.243 0.000 1.052 1821 F HN 0.195 nan 8.300 nan 0.000 0.573 1822 H N 0.582 119.375 119.070 -0.461 0.000 2.556 1822 H HA 0.417 4.974 4.556 0.002 0.000 0.268 1822 H C 1.477 176.739 175.328 -0.109 0.000 0.996 1822 H CA 0.862 56.768 56.048 -0.237 0.000 1.157 1822 H CB 0.219 29.784 29.762 -0.329 0.000 1.355 1822 H HN 0.506 nan 8.280 nan 0.000 0.597 1823 A N 0.223 123.028 122.820 -0.025 0.000 2.469 1823 A HA 0.220 4.541 4.320 0.002 0.000 0.245 1823 A C 1.985 179.577 177.584 0.014 0.000 1.221 1823 A CA -0.323 51.716 52.037 0.003 0.000 0.946 1823 A CB -0.030 18.970 19.000 0.000 0.000 1.049 1823 A HN 0.122 nan 8.150 nan 0.000 0.529 1824 I N 0.307 120.888 120.570 0.019 0.000 2.286 1824 I HA -0.199 3.972 4.170 0.002 0.000 0.248 1824 I C 2.555 178.662 176.117 -0.017 0.000 1.115 1824 I CA 1.558 62.855 61.300 -0.006 0.000 1.392 1824 I CB -0.169 37.828 38.000 -0.005 0.000 1.065 1824 I HN 0.377 nan 8.210 nan 0.000 0.418 1825 G N -0.184 108.615 108.800 -0.003 0.000 2.535 1825 G HA2 -0.198 3.764 3.960 0.002 0.000 0.218 1825 G HA3 -0.198 3.764 3.960 0.002 0.000 0.218 1825 G C 1.505 176.399 174.900 -0.009 0.000 1.122 1825 G CA 0.311 45.405 45.100 -0.009 0.000 0.769 1825 G HN 0.455 nan 8.290 nan 0.000 0.549 1826 Q N -0.637 119.161 119.800 -0.004 0.000 2.123 1826 Q HA 0.190 4.531 4.340 0.002 0.000 0.196 1826 Q C 2.225 178.224 176.000 -0.002 0.000 0.958 1826 Q CA 0.605 56.407 55.803 -0.002 0.000 0.841 1826 Q CB -0.082 28.658 28.738 0.003 0.000 0.915 1826 Q HN 0.440 nan 8.270 nan 0.000 0.455 1827 M N 0.237 119.834 119.600 -0.006 0.000 2.682 1827 M HA 0.028 4.509 4.480 0.002 0.000 0.235 1827 M C 0.184 176.483 176.300 -0.003 0.000 1.114 1827 M CA 0.023 55.318 55.300 -0.008 0.000 1.053 1827 M CB -0.156 32.428 32.600 -0.025 0.000 1.599 1827 M HN 0.434 nan 8.290 nan 0.000 0.520 1828 C N -3.561 115.739 119.300 0.001 0.000 3.114 1828 C HA 0.220 4.681 4.460 0.002 0.000 0.288 1828 C C -0.365 174.620 174.990 -0.008 0.000 1.304 1828 C CA -0.969 58.059 59.018 0.017 0.000 1.142 1828 C CB 0.803 28.589 27.740 0.076 0.000 1.439 1828 C HN 0.258 nan 8.230 nan 0.000 0.406 1829 E N 0.965 121.148 120.200 -0.028 0.000 3.157 1829 E HA 0.704 5.055 4.350 0.002 0.000 0.203 1829 E C -0.045 176.474 176.600 -0.135 0.000 0.982 1829 E CA 0.639 56.997 56.400 -0.070 0.000 1.217 1829 E CB 0.571 30.231 29.700 -0.066 0.000 1.123 1829 E HN 1.157 nan 8.360 nan 0.000 0.457 1830 A N 0.628 123.364 122.820 -0.140 0.000 2.380 1830 A HA 0.779 5.100 4.320 0.002 0.000 0.315 1830 A C -2.554 174.947 177.584 -0.138 0.000 1.101 1830 A CA -1.774 50.133 52.037 -0.216 0.000 0.771 1830 A CB 0.641 19.430 19.000 -0.351 0.000 1.287 1830 A HN 0.077 nan 8.150 nan 0.000 0.436 1831 P HA 0.253 nan 4.420 nan 0.000 0.265 1831 P C -0.826 176.407 177.300 -0.112 0.000 1.187 1831 P CA 0.097 63.114 63.100 -0.140 0.000 0.766 1831 P CB 0.450 32.029 31.700 -0.203 0.000 0.820 1832 V N 3.780 123.652 119.914 -0.069 0.000 2.495 1832 V HA 0.572 4.693 4.120 0.002 0.000 0.298 1832 V C 0.405 176.483 176.094 -0.027 0.000 1.031 1832 V CA -0.475 61.808 62.300 -0.028 0.000 0.871 1832 V CB 1.798 33.632 31.823 0.018 0.000 0.988 1832 V HN 0.518 nan 8.190 nan 0.000 0.432 1833 V N 1.365 121.270 119.914 -0.014 0.000 3.181 1833 V HA 0.839 4.961 4.120 0.002 0.000 0.308 1833 V C -0.089 176.057 176.094 0.086 0.000 1.214 1833 V CA -0.601 61.715 62.300 0.028 0.000 1.053 1833 V CB 2.063 33.855 31.823 -0.051 0.000 1.069 1833 V HN 0.855 nan 8.190 nan 0.000 0.441 1834 T N -1.107 113.530 114.554 0.137 0.000 2.882 1834 T HA 0.384 4.735 4.350 0.002 0.000 0.287 1834 T C 0.993 175.791 174.700 0.163 0.000 1.014 1834 T CA 0.277 62.450 62.100 0.121 0.000 1.049 1834 T CB 1.263 70.206 68.868 0.126 0.000 1.001 1834 T HN 1.063 nan 8.240 nan 0.000 0.525 1835 R N 0.397 120.995 120.500 0.163 0.000 2.139 1835 R HA -0.179 4.163 4.340 0.002 0.000 0.243 1835 R C 1.925 178.240 176.300 0.025 0.000 1.145 1835 R CA 1.510 57.695 56.100 0.141 0.000 0.976 1835 R CB -0.359 30.061 30.300 0.200 0.000 0.866 1835 R HN 0.701 nan 8.270 nan 0.000 0.449 1836 E N 0.265 120.491 120.200 0.043 0.000 2.147 1836 E HA -0.249 4.102 4.350 0.002 0.000 0.199 1836 E C 1.267 177.725 176.600 -0.238 0.000 1.005 1836 E CA 1.412 57.808 56.400 -0.006 0.000 0.810 1836 E CB -0.539 29.245 29.700 0.140 0.000 0.736 1836 E HN 0.533 nan 8.360 nan 0.000 0.460 1837 W N 0.642 121.616 121.300 -0.545 0.000 2.318 1837 W HA -0.252 4.409 4.660 0.002 0.000 0.313 1837 W C 2.090 178.363 176.519 -0.411 0.000 1.221 1837 W CA 2.055 58.854 57.345 -0.910 0.000 1.266 1837 W CB -0.656 28.462 29.460 -0.570 0.000 1.150 1837 W HN -0.089 nan 8.180 nan 0.000 0.496 1838 V N 1.084 120.742 119.914 -0.427 0.000 2.358 1838 V HA -0.294 3.827 4.120 0.002 0.000 0.246 1838 V C 2.380 178.201 176.094 -0.455 0.000 1.047 1838 V CA 2.058 64.039 62.300 -0.531 0.000 1.035 1838 V CB -0.995 30.678 31.823 -0.251 0.000 0.658 1838 V HN 0.231 nan 8.190 nan 0.000 0.452 1839 L N -0.473 120.518 121.223 -0.385 0.000 2.005 1839 L HA -0.137 4.204 4.340 0.002 0.000 0.207 1839 L C 2.650 179.439 176.870 -0.134 0.000 1.072 1839 L CA 1.968 56.568 54.840 -0.401 0.000 0.744 1839 L CB -1.327 40.507 42.059 -0.376 0.000 0.895 1839 L HN 0.291 nan 8.230 nan 0.000 0.433 1840 T N -0.633 113.840 114.554 -0.135 0.000 2.720 1840 T HA -0.185 4.166 4.350 0.002 0.000 0.268 1840 T C 2.192 176.774 174.700 -0.196 0.000 1.037 1840 T CA 1.727 63.777 62.100 -0.083 0.000 1.144 1840 T CB -0.217 68.640 68.868 -0.017 0.000 0.864 1840 T HN 0.247 nan 8.240 nan 0.000 0.444 1841 S N 0.688 116.156 115.700 -0.386 0.000 2.359 1841 S HA -0.103 4.369 4.470 0.002 0.000 0.224 1841 S C 2.295 176.673 174.600 -0.371 0.000 1.035 1841 S CA 1.009 58.941 58.200 -0.447 0.000 1.018 1841 S CB -0.526 62.229 63.200 -0.741 0.000 0.876 1841 S HN 0.275 nan 8.310 nan 0.000 0.448 1842 V N 1.805 121.531 119.914 -0.312 0.000 2.323 1842 V HA -0.138 3.984 4.120 0.002 0.000 0.244 1842 V C 2.597 178.651 176.094 -0.066 0.000 1.041 1842 V CA 1.413 63.596 62.300 -0.194 0.000 1.025 1842 V CB -1.296 30.434 31.823 -0.156 0.000 0.656 1842 V HN 0.519 nan 8.190 nan 0.000 0.451 1843 A N 0.542 123.362 122.820 -0.001 0.000 1.863 1843 A HA -0.278 4.043 4.320 0.002 0.000 0.218 1843 A C 2.061 179.564 177.584 -0.136 0.000 1.233 1843 A CA 2.493 54.514 52.037 -0.028 0.000 0.655 1843 A CB -0.906 18.155 19.000 0.102 0.000 0.839 1843 A HN 0.528 nan 8.150 nan 0.000 0.454 1844 L N -3.251 117.814 121.223 -0.262 0.000 2.551 1844 L HA -0.060 4.281 4.340 0.002 0.000 0.228 1844 L C 1.311 178.144 176.870 -0.061 0.000 1.153 1844 L CA 0.559 55.223 54.840 -0.294 0.000 0.851 1844 L CB -0.597 41.300 42.059 -0.270 0.000 0.959 1844 L HN 0.540 nan 8.230 nan 0.000 0.451 1845 Y N 1.331 121.492 120.300 -0.230 0.000 4.230 1845 Y HA -0.346 4.205 4.550 0.002 0.000 0.210 1845 Y C 1.030 176.791 175.900 -0.232 0.000 1.077 1845 Y CA 0.863 58.813 58.100 -0.250 0.000 1.655 1845 Y CB -1.422 36.915 38.460 -0.204 0.000 1.535 1845 Y HN 0.364 nan 8.280 nan 0.000 0.614 1846 Q N 0.177 119.860 119.800 -0.196 0.000 2.465 1846 Q HA 0.335 4.676 4.340 0.002 0.000 0.237 1846 Q C 0.014 175.884 176.000 -0.216 0.000 1.051 1846 Q CA -0.160 55.533 55.803 -0.183 0.000 0.874 1846 Q CB 0.253 28.936 28.738 -0.092 0.000 1.207 1846 Q HN 0.417 nan 8.270 nan 0.000 0.508 1847 C N 5.399 124.526 119.300 -0.288 0.000 2.017 1847 C HA -0.098 4.364 4.460 0.002 0.000 0.473 1847 C C 0.463 175.485 174.990 0.053 0.000 1.321 1847 C CA -0.087 58.841 59.018 -0.149 0.000 1.613 1847 C CB -1.795 25.905 27.740 -0.065 0.000 2.927 1847 C HN 0.748 nan 8.230 nan 0.000 0.611 1848 Q N 2.470 122.300 119.800 0.050 0.000 2.427 1848 Q HA 0.119 4.460 4.340 0.002 0.000 0.310 1848 Q C 0.444 176.761 176.000 0.528 0.000 1.167 1848 Q CA 1.279 57.247 55.803 0.275 0.000 0.991 1848 Q CB 0.439 29.366 28.738 0.315 0.000 1.287 1848 Q HN 0.826 nan 8.270 nan 0.000 0.443 1849 E N 0.071 120.539 120.200 0.446 0.000 2.423 1849 E HA 0.375 4.726 4.350 0.002 0.000 0.269 1849 E C -0.294 176.489 176.600 0.306 0.000 0.948 1849 E CA -0.785 55.828 56.400 0.357 0.000 0.802 1849 E CB 0.531 30.329 29.700 0.163 0.000 1.339 1849 E HN 0.215 nan 8.360 nan 0.000 0.445 1850 L N 0.465 121.759 121.223 0.117 0.000 2.607 1850 L HA 0.182 4.523 4.340 0.002 0.000 0.228 1850 L C 0.805 177.695 176.870 0.034 0.000 1.123 1850 L CA 0.530 55.419 54.840 0.082 0.000 0.890 1850 L CB -0.860 41.084 42.059 -0.191 0.000 1.103 1850 L HN 0.482 nan 8.230 nan 0.000 0.468 1851 D N 0.572 120.964 120.400 -0.013 0.000 2.126 1851 D HA -0.229 4.412 4.640 0.002 0.000 0.190 1851 D C 2.091 178.322 176.300 -0.114 0.000 1.001 1851 D CA 2.293 56.259 54.000 -0.056 0.000 0.841 1851 D CB -0.341 40.428 40.800 -0.052 0.000 0.949 1851 D HN 0.419 nan 8.370 nan 0.000 0.446 1852 T N -2.506 111.892 114.554 -0.261 0.000 3.035 1852 T HA -0.084 4.267 4.350 0.002 0.000 0.268 1852 T C 1.444 175.865 174.700 -0.466 0.000 1.109 1852 T CA 0.696 62.542 62.100 -0.423 0.000 1.119 1852 T CB -0.397 68.088 68.868 -0.638 0.000 0.900 1852 T HN 0.308 nan 8.240 nan 0.000 0.503 1853 Y N 0.491 120.823 120.300 0.053 0.000 2.498 1853 Y HA 0.490 5.041 4.550 0.002 0.000 0.259 1853 Y C 0.988 176.892 175.900 0.007 0.000 1.086 1853 Y CA -1.187 56.949 58.100 0.059 0.000 1.287 1853 Y CB -0.118 38.422 38.460 0.135 0.000 1.146 1853 Y HN 0.052 nan 8.280 nan 0.000 0.523 1854 L N 2.065 123.335 121.223 0.078 0.000 2.640 1854 L HA -0.159 4.182 4.340 0.002 0.000 0.300 1854 L C -0.104 176.797 176.870 0.052 0.000 1.259 1854 L CA 0.819 55.677 54.840 0.030 0.000 0.879 1854 L CB 0.300 42.357 42.059 -0.003 0.000 1.125 1854 L HN 0.194 nan 8.230 nan 0.000 0.507 1855 I N 4.922 125.524 120.570 0.053 0.000 2.412 1855 I HA 0.281 4.452 4.170 0.002 0.000 0.296 1855 I C -1.913 174.267 176.117 0.105 0.000 0.987 1855 I CA -2.010 59.347 61.300 0.095 0.000 1.180 1855 I CB 1.961 40.020 38.000 0.100 0.000 1.340 1855 I HN 0.404 nan 8.210 nan 0.000 0.455 1856 P HA 0.076 nan 4.420 nan 0.000 0.270 1856 P C -1.122 176.235 177.300 0.095 0.000 1.242 1856 P CA -0.343 62.809 63.100 0.087 0.000 0.768 1856 P CB 0.650 32.395 31.700 0.075 0.000 0.820 1857 Q N 3.130 122.960 119.800 0.051 0.000 2.303 1857 Q HA 0.357 4.698 4.340 0.002 0.000 0.257 1857 Q C 0.489 176.499 176.000 0.017 0.000 0.941 1857 Q CA -0.754 55.073 55.803 0.040 0.000 0.931 1857 Q CB 1.058 29.808 28.738 0.019 0.000 1.215 1857 Q HN 0.523 nan 8.270 nan 0.000 0.437 1858 I N 5.730 126.310 120.570 0.015 0.000 2.845 1858 I HA -0.094 4.077 4.170 0.002 0.000 0.290 1858 I C -1.689 174.423 176.117 -0.007 0.000 1.202 1858 I CA -0.710 60.587 61.300 -0.007 0.000 1.406 1858 I CB -0.163 37.831 38.000 -0.011 0.000 1.383 1858 I HN 0.262 nan 8.210 nan 0.000 0.549 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1859 P CB 0.000 31.691 31.700 -0.015 0.000 0.726