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 3k15_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 0.000 176.380 176.300 0.133 0.000 0.893 1649 R CA 0.000 56.157 56.100 0.095 0.000 0.921 1649 R CB 0.000 30.345 30.300 0.074 0.000 0.687 1650 M N 1.433 121.110 119.600 0.129 0.000 2.108 1650 M HA 0.427 4.908 4.480 0.002 0.000 0.354 1650 M C -0.506 175.880 176.300 0.142 0.000 1.229 1650 M CA -0.359 55.041 55.300 0.167 0.000 1.081 1650 M CB 1.638 34.286 32.600 0.079 0.000 1.606 1650 M HN 0.509 nan 8.290 nan 0.000 0.467 1651 S N 4.954 120.776 115.700 0.204 0.000 2.571 1651 S HA 0.781 5.252 4.470 0.002 0.000 0.284 1651 S C -0.968 173.762 174.600 0.216 0.000 1.128 1651 S CA -0.791 57.510 58.200 0.169 0.000 0.970 1651 S CB 1.093 64.379 63.200 0.144 0.000 1.039 1651 S HN 0.733 nan 8.310 nan 0.000 0.485 1652 M N 4.163 123.871 119.600 0.179 0.000 2.535 1652 M HA 0.631 5.112 4.480 0.002 0.000 0.314 1652 M C -0.583 175.820 176.300 0.172 0.000 1.153 1652 M CA -1.055 54.367 55.300 0.203 0.000 0.924 1652 M CB 1.973 34.685 32.600 0.187 0.000 1.710 1652 M HN 0.510 nan 8.290 nan 0.000 0.451 1653 V N 0.345 120.366 119.914 0.179 0.000 3.074 1653 V HA 0.947 5.069 4.120 0.002 0.000 0.314 1653 V C -0.637 175.550 176.094 0.155 0.000 1.117 1653 V CA -0.757 61.644 62.300 0.168 0.000 1.014 1653 V CB 1.877 33.800 31.823 0.168 0.000 1.057 1653 V HN 0.817 nan 8.190 nan 0.000 0.438 1654 V N -0.173 119.835 119.914 0.158 0.000 3.019 1654 V HA 0.974 5.096 4.120 0.002 0.000 0.317 1654 V C -0.223 175.945 176.094 0.123 0.000 1.094 1654 V CA -0.016 62.361 62.300 0.128 0.000 1.000 1654 V CB 1.640 33.524 31.823 0.102 0.000 1.060 1654 V HN 1.587 nan 8.190 nan 0.000 0.443 1655 S N 1.233 116.980 115.700 0.079 0.000 2.548 1655 S HA 0.690 5.162 4.470 0.002 0.000 0.276 1655 S C 0.487 175.088 174.600 0.001 0.000 1.129 1655 S CA 0.561 58.793 58.200 0.053 0.000 0.931 1655 S CB 1.031 64.265 63.200 0.055 0.000 1.068 1655 S HN 2.870 nan 8.310 nan 0.000 0.480 1656 G N 3.084 111.879 108.800 -0.007 0.000 2.221 1656 G HA2 -0.179 3.782 3.960 0.002 0.000 0.265 1656 G HA3 -0.179 3.782 3.960 0.002 0.000 0.265 1656 G C -0.185 174.666 174.900 -0.082 0.000 1.041 1656 G CA 0.703 45.778 45.100 -0.042 0.000 0.807 1656 G HN 0.746 nan 8.290 nan 0.000 0.502 1657 L N -0.063 121.115 121.223 -0.075 0.000 2.365 1657 L HA 0.761 5.102 4.340 0.002 0.000 0.267 1657 L C 1.224 178.045 176.870 -0.081 0.000 1.033 1657 L CA -0.445 54.310 54.840 -0.141 0.000 0.802 1657 L CB 1.551 43.528 42.059 -0.136 0.000 1.267 1657 L HN 0.349 nan 8.230 nan 0.000 0.457 1658 T N -3.363 111.131 114.554 -0.101 0.000 2.944 1658 T HA 0.346 4.698 4.350 0.002 0.000 0.284 1658 T C -2.141 172.560 174.700 0.001 0.000 1.010 1658 T CA -1.910 60.159 62.100 -0.051 0.000 1.025 1658 T CB 1.751 70.587 68.868 -0.053 0.000 1.079 1658 T HN 0.260 nan 8.240 nan 0.000 0.516 1659 P HA -0.205 nan 4.420 nan 0.000 0.216 1659 P C 1.756 179.106 177.300 0.083 0.000 1.157 1659 P CA 1.334 64.440 63.100 0.009 0.000 0.880 1659 P CB 0.037 31.715 31.700 -0.038 0.000 0.791 1660 E N 0.726 120.954 120.200 0.046 0.000 2.038 1660 E HA -0.236 4.115 4.350 0.002 0.000 0.195 1660 E C 1.775 178.426 176.600 0.085 0.000 1.000 1660 E CA 1.489 57.926 56.400 0.061 0.000 0.803 1660 E CB -1.344 28.378 29.700 0.037 0.000 0.750 1660 E HN 0.413 nan 8.360 nan 0.000 0.448 1661 E N 0.321 120.538 120.200 0.028 0.000 2.058 1661 E HA -0.177 4.175 4.350 0.002 0.000 0.194 1661 E C 2.062 178.697 176.600 0.057 0.000 0.997 1661 E CA 1.216 57.592 56.400 -0.041 0.000 0.801 1661 E CB -0.478 28.980 29.700 -0.404 0.000 0.746 1661 E HN 0.267 nan 8.360 nan 0.000 0.450 1662 F N 1.268 121.186 119.950 -0.054 0.000 2.134 1662 F HA -0.213 4.315 4.527 0.002 0.000 0.299 1662 F C 2.302 178.152 175.800 0.083 0.000 1.097 1662 F CA 1.119 59.125 58.000 0.011 0.000 1.264 1662 F CB 0.037 39.029 39.000 -0.014 0.000 1.001 1662 F HN -0.074 nan 8.300 nan 0.000 0.479 1663 M N 0.110 119.912 119.600 0.338 0.000 2.202 1663 M HA -0.221 4.261 4.480 0.002 0.000 0.262 1663 M C 2.272 178.685 176.300 0.188 0.000 1.063 1663 M CA 1.384 56.839 55.300 0.258 0.000 1.097 1663 M CB -1.435 31.271 32.600 0.176 0.000 1.382 1663 M HN 0.286 nan 8.290 nan 0.000 0.413 1664 L N -0.969 120.341 121.223 0.146 0.000 2.056 1664 L HA -0.172 4.170 4.340 0.002 0.000 0.207 1664 L C 2.372 179.284 176.870 0.069 0.000 1.078 1664 L CA 0.856 55.762 54.840 0.109 0.000 0.749 1664 L CB -0.464 41.674 42.059 0.132 0.000 0.901 1664 L HN 0.081 nan 8.230 nan 0.000 0.433 1665 V N -0.987 118.948 119.914 0.035 0.000 2.343 1665 V HA -0.342 3.779 4.120 0.002 0.000 0.247 1665 V C 2.184 178.275 176.094 -0.004 0.000 1.051 1665 V CA 1.783 64.058 62.300 -0.042 0.000 1.036 1665 V CB -0.761 30.959 31.823 -0.171 0.000 0.654 1665 V HN 0.394 nan 8.190 nan 0.000 0.451 1666 Y N 1.483 121.676 120.300 -0.178 0.000 2.128 1666 Y HA -0.302 4.250 4.550 0.002 0.000 0.284 1666 Y C 2.666 178.557 175.900 -0.015 0.000 1.154 1666 Y CA 2.352 60.395 58.100 -0.094 0.000 1.149 1666 Y CB -0.345 38.110 38.460 -0.009 0.000 0.976 1666 Y HN 0.221 nan 8.280 nan 0.000 0.505 1667 K N -0.586 119.856 120.400 0.070 0.000 2.044 1667 K HA -0.295 4.027 4.320 0.002 0.000 0.210 1667 K C 2.116 178.668 176.600 -0.081 0.000 1.049 1667 K CA 2.018 58.292 56.287 -0.022 0.000 0.927 1667 K CB -0.869 31.657 32.500 0.042 0.000 0.713 1667 K HN 0.314 nan 8.250 nan 0.000 0.443 1668 F N 1.292 121.130 119.950 -0.188 0.000 2.043 1668 F HA -0.288 4.241 4.527 0.002 0.000 0.297 1668 F C 2.187 177.871 175.800 -0.195 0.000 1.118 1668 F CA 2.011 59.892 58.000 -0.199 0.000 1.202 1668 F CB -0.975 37.863 39.000 -0.270 0.000 0.965 1668 F HN 0.201 nan 8.300 nan 0.000 0.482 1669 A N 0.709 123.410 122.820 -0.198 0.000 1.865 1669 A HA -0.218 4.103 4.320 0.002 0.000 0.217 1669 A C 2.411 179.788 177.584 -0.344 0.000 1.191 1669 A CA 1.804 53.668 52.037 -0.288 0.000 0.623 1669 A CB -0.828 18.051 19.000 -0.202 0.000 0.826 1669 A HN 0.402 nan 8.150 nan 0.000 0.444 1670 R N -0.299 119.938 120.500 -0.438 0.000 2.136 1670 R HA -0.246 4.095 4.340 0.002 0.000 0.242 1670 R C 2.370 178.491 176.300 -0.298 0.000 1.131 1670 R CA 2.183 58.065 56.100 -0.364 0.000 0.937 1670 R CB -0.649 29.416 30.300 -0.393 0.000 0.863 1670 R HN 0.719 nan 8.270 nan 0.000 0.435 1671 K N -0.083 120.072 120.400 -0.409 0.000 2.032 1671 K HA -0.169 4.152 4.320 0.002 0.000 0.209 1671 K C 1.527 177.632 176.600 -0.824 0.000 1.048 1671 K CA 1.646 57.585 56.287 -0.581 0.000 0.927 1671 K CB -0.097 31.985 32.500 -0.696 0.000 0.712 1671 K HN 0.363 nan 8.250 nan 0.000 0.441 1672 H N -0.597 118.101 119.070 -0.619 0.000 2.517 1672 H HA 0.060 4.618 4.556 0.002 0.000 0.282 1672 H C -0.329 174.709 175.328 -0.483 0.000 1.023 1672 H CA 0.348 56.005 56.048 -0.651 0.000 1.169 1672 H CB 0.219 29.538 29.762 -0.738 0.000 1.454 1672 H HN 0.365 nan 8.280 nan 0.000 0.556 1673 H N -0.972 117.992 119.070 -0.177 0.000 2.791 1673 H HA -0.149 4.408 4.556 0.002 0.000 0.302 1673 H C 0.100 175.369 175.328 -0.098 0.000 1.198 1673 H CA 0.478 56.451 56.048 -0.124 0.000 1.145 1673 H CB -2.654 27.056 29.762 -0.086 0.000 1.385 1673 H HN 0.390 nan 8.280 nan 0.000 0.409 1674 I N 0.814 121.356 120.570 -0.047 0.000 2.385 1674 I HA 0.142 4.314 4.170 0.002 0.000 0.294 1674 I C 1.024 177.134 176.117 -0.011 0.000 0.988 1674 I CA -0.312 60.962 61.300 -0.044 0.000 1.265 1674 I CB 1.521 39.448 38.000 -0.121 0.000 1.388 1674 I HN -0.002 nan 8.210 nan 0.000 0.480 1675 T N 6.394 120.970 114.554 0.036 0.000 2.899 1675 T HA 0.408 4.760 4.350 0.002 0.000 0.295 1675 T C -0.566 174.184 174.700 0.083 0.000 1.033 1675 T CA -0.074 62.064 62.100 0.062 0.000 1.084 1675 T CB 0.843 69.758 68.868 0.078 0.000 0.979 1675 T HN 0.244 nan 8.240 nan 0.000 0.532 1676 L N 3.486 124.776 121.223 0.112 0.000 2.491 1676 L HA 0.545 4.887 4.340 0.002 0.000 0.267 1676 L C -0.065 176.912 176.870 0.178 0.000 0.971 1676 L CA -0.206 54.718 54.840 0.139 0.000 0.857 1676 L CB 1.594 43.735 42.059 0.137 0.000 1.226 1676 L HN 0.856 nan 8.230 nan 0.000 0.408 1677 T N 0.028 114.686 114.554 0.172 0.000 2.930 1677 T HA 0.475 4.827 4.350 0.002 0.000 0.290 1677 T C 0.584 175.397 174.700 0.189 0.000 1.052 1677 T CA -0.513 61.687 62.100 0.166 0.000 1.017 1677 T CB 1.362 70.310 68.868 0.132 0.000 1.137 1677 T HN 0.584 nan 8.240 nan 0.000 0.511 1678 N N -0.208 118.586 118.700 0.157 0.000 2.376 1678 N HA 0.228 4.969 4.740 0.002 0.000 0.177 1678 N C -0.132 175.456 175.510 0.129 0.000 1.024 1678 N CA 0.370 53.508 53.050 0.145 0.000 0.893 1678 N CB 0.054 38.594 38.487 0.089 0.000 0.980 1678 N HN 0.371 nan 8.380 nan 0.000 0.439 1679 L N 1.182 122.476 121.223 0.119 0.000 2.362 1679 L HA 0.444 4.785 4.340 0.002 0.000 0.275 1679 L C -0.646 176.310 176.870 0.143 0.000 0.998 1679 L CA -0.843 54.068 54.840 0.118 0.000 0.820 1679 L CB 2.552 44.662 42.059 0.086 0.000 1.270 1679 L HN 0.077 nan 8.230 nan 0.000 0.415 1680 I N 2.887 123.565 120.570 0.180 0.000 2.648 1680 I HA 0.170 4.342 4.170 0.002 0.000 0.284 1680 I C 0.472 176.765 176.117 0.293 0.000 1.153 1680 I CA 0.686 62.122 61.300 0.227 0.000 1.426 1680 I CB 0.926 39.068 38.000 0.236 0.000 1.381 1680 I HN 0.820 nan 8.210 nan 0.000 0.571 1681 T N 1.515 116.242 114.554 0.287 0.000 2.696 1681 T HA 0.349 4.701 4.350 0.002 0.000 0.291 1681 T C 0.740 175.647 174.700 0.344 0.000 1.095 1681 T CA -0.639 61.627 62.100 0.276 0.000 1.026 1681 T CB 1.013 69.942 68.868 0.101 0.000 1.390 1681 T HN 0.626 nan 8.240 nan 0.000 0.513 1682 E N 0.466 120.827 120.200 0.268 0.000 2.086 1682 E HA -0.234 4.118 4.350 0.002 0.000 0.200 1682 E C 1.711 178.411 176.600 0.166 0.000 1.012 1682 E CA 1.929 58.480 56.400 0.252 0.000 0.812 1682 E CB -0.186 29.605 29.700 0.151 0.000 0.743 1682 E HN 0.647 nan 8.360 nan 0.000 0.453 1683 E N 0.420 120.699 120.200 0.132 0.000 2.152 1683 E HA -0.020 4.331 4.350 0.002 0.000 0.192 1683 E C 0.390 177.061 176.600 0.119 0.000 0.983 1683 E CA 0.505 56.969 56.400 0.107 0.000 0.818 1683 E CB -0.311 29.444 29.700 0.091 0.000 0.758 1683 E HN 0.052 nan 8.360 nan 0.000 0.467 1684 T N 1.126 115.763 114.554 0.139 0.000 2.765 1684 T HA -0.052 4.300 4.350 0.002 0.000 0.275 1684 T C 1.263 176.039 174.700 0.127 0.000 1.007 1684 T CA 1.059 63.248 62.100 0.148 0.000 1.175 1684 T CB 0.443 69.406 68.868 0.158 0.000 0.993 1684 T HN 0.393 nan 8.240 nan 0.000 0.510 1685 T N 0.296 114.954 114.554 0.173 0.000 3.023 1685 T HA 0.115 4.466 4.350 0.002 0.000 0.249 1685 T C 0.344 175.060 174.700 0.026 0.000 1.050 1685 T CA 0.144 62.321 62.100 0.127 0.000 1.088 1685 T CB 0.075 69.082 68.868 0.232 0.000 0.946 1685 T HN 0.640 nan 8.240 nan 0.000 0.480 1686 H N -0.242 118.917 119.070 0.149 0.000 2.637 1686 H HA 0.722 5.279 4.556 0.002 0.000 0.363 1686 H C -1.315 174.097 175.328 0.141 0.000 1.131 1686 H CA -0.740 55.405 56.048 0.162 0.000 1.183 1686 H CB 2.205 32.083 29.762 0.192 0.000 1.637 1686 H HN 0.019 nan 8.280 nan 0.000 0.531 1687 V N 3.708 123.755 119.914 0.221 0.000 2.378 1687 V HA 0.229 4.351 4.120 0.002 0.000 0.288 1687 V C -0.466 175.740 176.094 0.187 0.000 1.016 1687 V CA -0.774 61.632 62.300 0.176 0.000 0.840 1687 V CB 1.491 33.383 31.823 0.114 0.000 0.994 1687 V HN 0.521 nan 8.190 nan 0.000 0.431 1688 V N 6.408 126.435 119.914 0.189 0.000 2.364 1688 V HA 0.430 4.552 4.120 0.002 0.000 0.272 1688 V C 0.208 176.380 176.094 0.130 0.000 1.036 1688 V CA -0.273 62.137 62.300 0.183 0.000 0.880 1688 V CB 1.155 33.091 31.823 0.188 0.000 0.991 1688 V HN 0.710 nan 8.190 nan 0.000 0.460 1689 M N 3.861 123.534 119.600 0.121 0.000 2.336 1689 M HA 0.447 4.929 4.480 0.002 0.000 0.342 1689 M C -0.176 176.160 176.300 0.061 0.000 1.128 1689 M CA -1.251 54.093 55.300 0.072 0.000 1.016 1689 M CB 1.432 34.068 32.600 0.061 0.000 1.665 1689 M HN 0.454 nan 8.290 nan 0.000 0.445 1690 K N 3.147 123.537 120.400 -0.017 0.000 2.453 1690 K HA 0.136 4.457 4.320 0.002 0.000 0.280 1690 K C -0.349 176.252 176.600 0.002 0.000 1.045 1690 K CA 0.489 56.742 56.287 -0.057 0.000 1.059 1690 K CB 0.091 32.526 32.500 -0.108 0.000 0.901 1690 K HN 0.861 nan 8.250 nan 0.000 0.475 1691 T N 0.536 115.126 114.554 0.060 0.000 2.887 1691 T HA 0.479 4.830 4.350 0.002 0.000 0.292 1691 T C -0.496 174.317 174.700 0.188 0.000 1.087 1691 T CA -0.977 61.210 62.100 0.146 0.000 1.009 1691 T CB 1.126 70.188 68.868 0.324 0.000 1.203 1691 T HN 0.550 nan 8.240 nan 0.000 0.518 1692 D N 0.421 120.923 120.400 0.169 0.000 2.447 1692 D HA 0.463 5.105 4.640 0.002 0.000 0.265 1692 D C 1.840 178.275 176.300 0.225 0.000 1.250 1692 D CA -0.170 53.929 54.000 0.164 0.000 1.046 1692 D CB -0.051 40.790 40.800 0.068 0.000 1.095 1692 D HN 0.722 nan 8.370 nan 0.000 0.555 1693 A N -0.501 122.383 122.820 0.106 0.000 1.997 1693 A HA -0.244 4.077 4.320 0.002 0.000 0.221 1693 A C 1.469 178.839 177.584 -0.355 0.000 1.172 1693 A CA 1.643 53.627 52.037 -0.087 0.000 0.645 1693 A CB -0.689 18.240 19.000 -0.118 0.000 0.813 1693 A HN 0.659 nan 8.150 nan 0.000 0.454 1694 E N -2.066 117.968 120.200 -0.275 0.000 2.585 1694 E HA 0.371 4.722 4.350 0.002 0.000 0.206 1694 E C -0.740 175.690 176.600 -0.284 0.000 1.007 1694 E CA -0.527 55.604 56.400 -0.448 0.000 1.028 1694 E CB -0.171 29.392 29.700 -0.227 0.000 1.087 1694 E HN 0.593 nan 8.360 nan 0.000 0.455 1695 F N -0.860 119.161 119.950 0.118 0.000 3.018 1695 F HA -0.246 4.283 4.527 0.003 0.000 0.287 1695 F C 0.141 175.967 175.800 0.043 0.000 0.813 1695 F CA -0.370 57.702 58.000 0.119 0.000 1.209 1695 F CB -1.705 37.356 39.000 0.101 0.000 1.321 1695 F HN -0.040 nan 8.300 nan 0.000 0.477 1696 V N 0.904 120.906 119.914 0.146 0.000 2.465 1696 V HA 0.431 4.552 4.120 0.002 0.000 0.279 1696 V C 0.717 176.819 176.094 0.013 0.000 1.045 1696 V CA -0.465 61.860 62.300 0.042 0.000 0.938 1696 V CB 1.355 33.180 31.823 0.004 0.000 0.986 1696 V HN 0.461 nan 8.190 nan 0.000 0.467 1697 C N 2.929 122.175 119.300 -0.091 0.000 2.710 1697 C HA 0.754 5.216 4.460 0.002 0.000 0.367 1697 C C -0.049 174.786 174.990 -0.258 0.000 1.315 1697 C CA -0.968 57.950 59.018 -0.166 0.000 1.764 1697 C CB 1.265 28.861 27.740 -0.239 0.000 2.182 1697 C HN 0.845 nan 8.230 nan 0.000 0.491 1698 E N 0.236 120.282 120.200 -0.257 0.000 2.318 1698 E HA 0.319 4.670 4.350 0.002 0.000 0.265 1698 E C -0.478 175.848 176.600 -0.456 0.000 1.069 1698 E CA -0.396 55.853 56.400 -0.252 0.000 0.893 1698 E CB 0.742 30.363 29.700 -0.133 0.000 1.076 1698 E HN 0.487 nan 8.360 nan 0.000 0.414 1699 R N 1.594 121.894 120.500 -0.333 0.000 2.242 1699 R HA 0.154 4.495 4.340 0.002 0.000 0.334 1699 R C -0.084 176.122 176.300 -0.156 0.000 1.071 1699 R CA 0.025 55.929 56.100 -0.326 0.000 0.922 1699 R CB 0.331 30.608 30.300 -0.037 0.000 1.023 1699 R HN 0.530 nan 8.270 nan 0.000 0.458 1700 T N -0.762 113.694 114.554 -0.163 0.000 2.916 1700 T HA 0.167 4.519 4.350 0.002 0.000 0.292 1700 T C 0.857 175.586 174.700 0.048 0.000 1.064 1700 T CA -1.021 61.075 62.100 -0.008 0.000 1.011 1700 T CB 1.352 70.225 68.868 0.010 0.000 1.152 1700 T HN 0.291 nan 8.240 nan 0.000 0.510 1701 L N 1.410 122.739 121.223 0.177 0.000 2.021 1701 L HA -0.060 4.281 4.340 0.002 0.000 0.215 1701 L C 2.368 179.344 176.870 0.176 0.000 1.074 1701 L CA 1.982 56.974 54.840 0.253 0.000 0.760 1701 L CB -1.135 41.040 42.059 0.193 0.000 0.889 1701 L HN 0.834 nan 8.230 nan 0.000 0.433 1702 K N -1.935 118.539 120.400 0.123 0.000 2.097 1702 K HA -0.239 4.082 4.320 0.002 0.000 0.206 1702 K C 2.085 178.727 176.600 0.070 0.000 1.049 1702 K CA 1.654 58.002 56.287 0.100 0.000 0.933 1702 K CB -0.579 31.985 32.500 0.106 0.000 0.717 1702 K HN 0.396 nan 8.250 nan 0.000 0.442 1703 Y N 0.862 121.088 120.300 -0.123 0.000 2.114 1703 Y HA -0.277 4.274 4.550 0.003 0.000 0.282 1703 Y C 1.638 177.412 175.900 -0.211 0.000 1.165 1703 Y CA 1.503 59.465 58.100 -0.228 0.000 1.148 1703 Y CB -0.543 37.673 38.460 -0.407 0.000 0.972 1703 Y HN -0.031 nan 8.280 nan 0.000 0.504 1704 F N -0.521 119.346 119.950 -0.137 0.000 2.098 1704 F HA -0.185 4.343 4.527 0.002 0.000 0.294 1704 F C 2.369 178.018 175.800 -0.252 0.000 1.107 1704 F CA 1.046 58.887 58.000 -0.265 0.000 1.234 1704 F CB -0.605 38.309 39.000 -0.143 0.000 1.002 1704 F HN -0.037 nan 8.300 nan 0.000 0.472 1705 L N -0.057 121.169 121.223 0.005 0.000 2.187 1705 L HA -0.164 4.177 4.340 0.002 0.000 0.213 1705 L C 2.663 179.406 176.870 -0.211 0.000 1.100 1705 L CA 1.106 55.830 54.840 -0.193 0.000 0.765 1705 L CB -1.306 40.642 42.059 -0.184 0.000 0.904 1705 L HN 0.278 nan 8.230 nan 0.000 0.437 1706 G N 0.572 109.291 108.800 -0.133 0.000 2.453 1706 G HA2 -0.221 3.740 3.960 0.002 0.000 0.215 1706 G HA3 -0.221 3.740 3.960 0.002 0.000 0.215 1706 G C 1.540 176.311 174.900 -0.215 0.000 1.201 1706 G CA 0.678 45.697 45.100 -0.135 0.000 0.784 1706 G HN 0.243 nan 8.290 nan 0.000 0.545 1707 I N 1.694 122.110 120.570 -0.256 0.000 2.163 1707 I HA -0.201 3.971 4.170 0.002 0.000 0.243 1707 I C 3.306 179.240 176.117 -0.306 0.000 1.085 1707 I CA 1.166 62.283 61.300 -0.304 0.000 1.347 1707 I CB -0.257 37.561 38.000 -0.303 0.000 1.044 1707 I HN 0.233 nan 8.210 nan 0.000 0.408 1708 A N 0.570 123.255 122.820 -0.225 0.000 1.986 1708 A HA -0.182 4.139 4.320 0.002 0.000 0.220 1708 A C 2.275 179.708 177.584 -0.253 0.000 1.171 1708 A CA 2.056 53.971 52.037 -0.203 0.000 0.640 1708 A CB -1.309 17.546 19.000 -0.242 0.000 0.811 1708 A HN 0.523 nan 8.150 nan 0.000 0.451 1709 G N -2.099 106.530 108.800 -0.284 0.000 3.042 1709 G HA2 0.373 4.334 3.960 0.002 0.000 0.212 1709 G HA3 0.373 4.334 3.960 0.002 0.000 0.212 1709 G C 1.104 175.854 174.900 -0.249 0.000 1.166 1709 G CA 0.493 45.446 45.100 -0.246 0.000 0.767 1709 G HN 1.592 nan 8.290 nan 0.000 0.546 1710 G N 0.441 109.039 108.800 -0.336 0.000 2.305 1710 G HA2 -0.296 3.665 3.960 0.002 0.000 0.287 1710 G HA3 -0.296 3.665 3.960 0.002 0.000 0.287 1710 G C 0.432 175.095 174.900 -0.395 0.000 1.036 1710 G CA 0.655 45.510 45.100 -0.408 0.000 0.887 1710 G HN 0.616 nan 8.290 nan 0.000 0.505 1711 K N -1.634 118.567 120.400 -0.331 0.000 2.127 1711 K HA 0.402 4.724 4.320 0.002 0.000 0.240 1711 K C -0.015 176.355 176.600 -0.383 0.000 1.024 1711 K CA -0.824 55.286 56.287 -0.296 0.000 0.918 1711 K CB 0.883 33.291 32.500 -0.154 0.000 1.108 1711 K HN 0.180 nan 8.250 nan 0.000 0.485 1712 W N 1.218 122.291 121.300 -0.379 0.000 2.419 1712 W HA 0.169 4.830 4.660 0.002 0.000 0.312 1712 W C -0.542 175.834 176.519 -0.238 0.000 1.323 1712 W CA -0.520 56.587 57.345 -0.398 0.000 1.293 1712 W CB 0.720 29.788 29.460 -0.654 0.000 1.324 1712 W HN 0.069 nan 8.180 nan 0.000 0.512 1713 V N 7.032 126.982 119.914 0.061 0.000 2.304 1713 V HA 0.226 4.348 4.120 0.002 0.000 0.269 1713 V C 0.024 176.182 176.094 0.106 0.000 1.036 1713 V CA -0.798 61.550 62.300 0.080 0.000 0.840 1713 V CB -0.101 31.748 31.823 0.043 0.000 1.036 1713 V HN 0.295 nan 8.190 nan 0.000 0.466 1714 V N 2.008 121.978 119.914 0.094 0.000 2.628 1714 V HA 0.657 4.778 4.120 0.002 0.000 0.306 1714 V C 0.313 176.456 176.094 0.082 0.000 1.045 1714 V CA -0.724 61.588 62.300 0.019 0.000 0.905 1714 V CB 1.755 33.478 31.823 -0.166 0.000 0.997 1714 V HN 0.603 nan 8.190 nan 0.000 0.436 1715 S N 1.436 117.168 115.700 0.053 0.000 2.562 1715 S HA 0.160 4.631 4.470 0.002 0.000 0.281 1715 S C 0.793 175.496 174.600 0.172 0.000 1.333 1715 S CA 0.024 58.325 58.200 0.170 0.000 1.052 1715 S CB -0.023 63.368 63.200 0.318 0.000 0.884 1715 S HN 0.912 nan 8.310 nan 0.000 0.506 1716 Y N 4.390 124.666 120.300 -0.040 0.000 2.219 1716 Y HA -0.272 4.279 4.550 0.002 0.000 0.283 1716 Y C 1.233 177.000 175.900 -0.221 0.000 1.191 1716 Y CA 1.896 59.886 58.100 -0.184 0.000 1.199 1716 Y CB -0.324 37.961 38.460 -0.292 0.000 0.972 1716 Y HN 0.829 nan 8.280 nan 0.000 0.527 1717 F N -1.677 118.254 119.950 -0.031 0.000 2.408 1717 F HA -0.222 4.307 4.527 0.002 0.000 0.300 1717 F C 1.970 177.495 175.800 -0.459 0.000 1.090 1717 F CA 0.766 58.705 58.000 -0.101 0.000 1.427 1717 F CB -0.504 38.721 39.000 0.375 0.000 1.070 1717 F HN 0.299 nan 8.300 nan 0.000 0.549 1718 W N 0.495 121.392 121.300 -0.672 0.000 2.363 1718 W HA -0.153 4.508 4.660 0.002 0.000 0.296 1718 W C 1.933 177.828 176.519 -1.040 0.000 1.212 1718 W CA 1.350 57.937 57.345 -1.263 0.000 1.260 1718 W CB -0.785 28.218 29.460 -0.762 0.000 1.131 1718 W HN -0.196 nan 8.180 nan 0.000 0.530 1719 V N 0.967 120.219 119.914 -1.104 0.000 2.239 1719 V HA -0.309 3.812 4.120 0.002 0.000 0.242 1719 V C 2.671 178.162 176.094 -1.005 0.000 1.038 1719 V CA 3.064 64.453 62.300 -1.518 0.000 1.002 1719 V CB -1.589 29.545 31.823 -1.149 0.000 0.641 1719 V HN 0.358 nan 8.190 nan 0.000 0.449 1720 T N -1.880 112.191 114.554 -0.805 0.000 2.833 1720 T HA -0.290 4.061 4.350 0.002 0.000 0.269 1720 T C 1.767 176.299 174.700 -0.281 0.000 1.054 1720 T CA 1.834 63.649 62.100 -0.476 0.000 1.135 1720 T CB -0.287 68.336 68.868 -0.409 0.000 0.869 1720 T HN 0.352 nan 8.240 nan 0.000 0.466 1721 Q N 1.090 120.716 119.800 -0.290 0.000 2.123 1721 Q HA 0.104 4.446 4.340 0.002 0.000 0.199 1721 Q C 2.576 178.478 176.000 -0.162 0.000 0.966 1721 Q CA 1.463 57.185 55.803 -0.135 0.000 0.845 1721 Q CB -0.560 28.167 28.738 -0.019 0.000 0.907 1721 Q HN 0.567 nan 8.270 nan 0.000 0.439 1722 S N -0.160 115.340 115.700 -0.332 0.000 2.368 1722 S HA -0.074 4.397 4.470 0.002 0.000 0.224 1722 S C 1.799 176.373 174.600 -0.044 0.000 1.029 1722 S CA 1.033 59.121 58.200 -0.186 0.000 0.988 1722 S CB -0.252 62.786 63.200 -0.269 0.000 0.838 1722 S HN 0.365 nan 8.310 nan 0.000 0.462 1723 I N 1.637 122.149 120.570 -0.098 0.000 2.127 1723 I HA -0.253 3.918 4.170 0.002 0.000 0.241 1723 I C 2.558 178.655 176.117 -0.034 0.000 1.075 1723 I CA 1.422 62.704 61.300 -0.031 0.000 1.334 1723 I CB -0.277 37.677 38.000 -0.076 0.000 1.040 1723 I HN 0.261 nan 8.210 nan 0.000 0.405 1724 K N 1.238 121.607 120.400 -0.052 0.000 2.152 1724 K HA -0.189 4.132 4.320 0.002 0.000 0.206 1724 K C 0.875 177.470 176.600 -0.009 0.000 1.048 1724 K CA 1.615 57.887 56.287 -0.025 0.000 0.933 1724 K CB -0.002 32.487 32.500 -0.017 0.000 0.721 1724 K HN 0.425 nan 8.250 nan 0.000 0.447 1725 E N 0.750 120.947 120.200 -0.005 0.000 2.499 1725 E HA 0.111 4.462 4.350 0.002 0.000 0.207 1725 E C -0.840 175.767 176.600 0.012 0.000 1.034 1725 E CA -0.317 56.089 56.400 0.010 0.000 1.098 1725 E CB 0.354 30.070 29.700 0.027 0.000 1.148 1725 E HN 0.189 nan 8.360 nan 0.000 0.447 1726 R N 1.788 122.290 120.500 0.003 0.000 3.118 1726 R HA -0.206 4.135 4.340 0.002 0.000 0.238 1726 R C -0.346 175.968 176.300 0.023 0.000 0.884 1726 R CA 0.826 56.924 56.100 -0.002 0.000 0.601 1726 R CB -0.874 29.414 30.300 -0.020 0.000 1.009 1726 R HN 0.046 nan 8.270 nan 0.000 0.478 1727 K N -0.652 119.789 120.400 0.069 0.000 2.809 1727 K HA 0.208 4.530 4.320 0.002 0.000 0.293 1727 K C -1.065 175.569 176.600 0.057 0.000 1.061 1727 K CA -0.828 55.523 56.287 0.106 0.000 0.837 1727 K CB 0.578 33.111 32.500 0.056 0.000 1.524 1727 K HN 0.130 nan 8.250 nan 0.000 0.370 1728 M N 2.665 122.238 119.600 -0.045 0.000 2.111 1728 M HA 0.362 4.844 4.480 0.002 0.000 0.351 1728 M C -0.942 175.394 176.300 0.060 0.000 1.214 1728 M CA -0.569 54.630 55.300 -0.168 0.000 1.120 1728 M CB 0.053 32.375 32.600 -0.464 0.000 1.443 1728 M HN 0.392 nan 8.290 nan 0.000 0.429 1729 L N 6.711 128.027 121.223 0.156 0.000 2.363 1729 L HA 0.221 4.562 4.340 0.002 0.000 0.286 1729 L C 0.728 177.862 176.870 0.441 0.000 1.106 1729 L CA -0.363 54.655 54.840 0.296 0.000 0.859 1729 L CB -0.442 41.836 42.059 0.365 0.000 1.223 1729 L HN 0.728 nan 8.230 nan 0.000 0.446 1730 N N 1.961 120.792 118.700 0.219 0.000 2.151 1730 N HA -0.172 4.569 4.740 0.002 0.000 0.265 1730 N C 0.321 175.721 175.510 -0.183 0.000 1.254 1730 N CA -0.316 52.758 53.050 0.039 0.000 0.823 1730 N CB 0.926 39.419 38.487 0.009 0.000 1.061 1730 N HN 0.548 nan 8.380 nan 0.000 0.472 1731 E N 1.686 121.424 120.200 -0.771 0.000 2.219 1731 E HA -0.231 4.121 4.350 0.002 0.000 0.198 1731 E C 1.280 177.388 176.600 -0.820 0.000 0.998 1731 E CA 1.524 57.138 56.400 -1.310 0.000 0.818 1731 E CB -0.440 27.929 29.700 -2.218 0.000 0.741 1731 E HN 0.711 nan 8.360 nan 0.000 0.477 1732 H N 0.526 119.216 119.070 -0.634 0.000 2.437 1732 H HA -0.137 4.420 4.556 0.002 0.000 0.296 1732 H C 0.984 176.247 175.328 -0.108 0.000 1.121 1732 H CA 1.808 57.771 56.048 -0.141 0.000 1.255 1732 H CB 0.077 29.833 29.762 -0.009 0.000 1.366 1732 H HN 0.212 nan 8.280 nan 0.000 0.512 1733 D N -1.103 119.264 120.400 -0.056 0.000 2.350 1733 D HA -0.013 4.629 4.640 0.002 0.000 0.213 1733 D C 0.244 176.165 176.300 -0.632 0.000 1.031 1733 D CA 0.537 54.374 54.000 -0.271 0.000 0.861 1733 D CB 0.342 40.940 40.800 -0.338 0.000 0.926 1733 D HN 0.410 nan 8.370 nan 0.000 0.520 1734 F N 0.684 120.427 119.950 -0.346 0.000 2.798 1734 F HA 0.169 4.697 4.527 0.002 0.000 0.328 1734 F C 0.893 176.255 175.800 -0.731 0.000 1.098 1734 F CA -0.652 56.939 58.000 -0.681 0.000 1.172 1734 F CB 0.543 39.322 39.000 -0.369 0.000 1.072 1734 F HN -0.287 nan 8.300 nan 0.000 0.555 1735 E N 2.027 122.079 120.200 -0.246 0.000 2.481 1735 E HA 0.015 4.366 4.350 0.002 0.000 0.263 1735 E C -0.067 176.467 176.600 -0.109 0.000 0.992 1735 E CA -0.111 56.240 56.400 -0.081 0.000 0.938 1735 E CB 1.202 30.946 29.700 0.073 0.000 0.933 1735 E HN 0.064 nan 8.360 nan 0.000 0.453 1736 V N 5.085 125.001 119.914 0.004 0.000 2.555 1736 V HA 0.119 4.240 4.120 0.002 0.000 0.286 1736 V C 0.688 176.827 176.094 0.076 0.000 1.044 1736 V CA 0.196 62.549 62.300 0.087 0.000 1.026 1736 V CB 1.013 32.911 31.823 0.126 0.000 0.981 1736 V HN 0.755 nan 8.190 nan 0.000 0.480 1737 R N 4.443 124.992 120.500 0.081 0.000 2.189 1737 R HA 0.472 4.813 4.340 0.002 0.000 0.203 1737 R C 0.910 177.059 176.300 -0.252 0.000 1.012 1737 R CA 0.670 56.762 56.100 -0.013 0.000 1.015 1737 R CB 0.455 30.788 30.300 0.055 0.000 0.938 1737 R HN 0.911 nan 8.270 nan 0.000 0.472 1738 G N 0.155 108.808 108.800 -0.246 0.000 2.561 1738 G HA2 0.355 4.317 3.960 0.002 0.000 0.310 1738 G HA3 0.355 4.317 3.960 0.002 0.000 0.310 1738 G C -1.952 172.859 174.900 -0.148 0.000 1.292 1738 G CA -0.503 44.307 45.100 -0.483 0.000 0.811 1738 G HN 0.189 nan 8.290 nan 0.000 0.482 1739 D N -2.955 117.420 120.400 -0.041 0.000 2.615 1739 D HA 0.392 5.034 4.640 0.002 0.000 0.267 1739 D C 0.946 177.250 176.300 0.006 0.000 1.236 1739 D CA 0.047 54.014 54.000 -0.054 0.000 0.839 1739 D CB 1.334 42.069 40.800 -0.109 0.000 1.380 1739 D HN 1.070 nan 8.370 nan 0.000 0.433 1740 V N -1.429 118.471 119.914 -0.024 0.000 3.241 1740 V HA 0.008 4.129 4.120 0.002 0.000 0.269 1740 V C 0.933 177.055 176.094 0.047 0.000 1.151 1740 V CA 1.117 63.422 62.300 0.009 0.000 1.158 1740 V CB -0.700 31.119 31.823 -0.007 0.000 0.764 1740 V HN 0.511 nan 8.190 nan 0.000 0.508 1741 V N 0.191 120.153 119.914 0.079 0.000 3.013 1741 V HA 0.218 4.339 4.120 0.002 0.000 0.238 1741 V C 1.677 177.856 176.094 0.142 0.000 1.161 1741 V CA 1.025 63.392 62.300 0.111 0.000 1.170 1741 V CB -0.282 31.620 31.823 0.132 0.000 0.917 1741 V HN 0.529 nan 8.190 nan 0.000 0.478 1742 N N 0.841 119.659 118.700 0.197 0.000 2.235 1742 N HA 0.340 5.082 4.740 0.002 0.000 0.209 1742 N C 0.669 176.368 175.510 0.315 0.000 1.122 1742 N CA 1.032 54.225 53.050 0.238 0.000 0.845 1742 N CB 1.234 39.862 38.487 0.233 0.000 1.004 1742 N HN 0.529 nan 8.380 nan 0.000 0.499 1743 G N 0.901 109.827 108.800 0.211 0.000 2.788 1743 G HA2 -0.192 3.770 3.960 0.002 0.000 0.686 1743 G HA3 -0.192 3.770 3.960 0.002 0.000 0.686 1743 G C 0.286 175.226 174.900 0.068 0.000 1.147 1743 G CA -0.776 44.413 45.100 0.149 0.000 0.755 1743 G HN 0.240 nan 8.290 nan 0.000 0.634 1744 R N 0.379 120.891 120.500 0.020 0.000 2.235 1744 R HA 0.027 4.369 4.340 0.002 0.000 0.213 1744 R C 0.522 176.786 176.300 -0.060 0.000 1.059 1744 R CA 0.895 56.978 56.100 -0.027 0.000 0.997 1744 R CB 0.089 30.384 30.300 -0.008 0.000 0.884 1744 R HN 0.312 nan 8.270 nan 0.000 0.462 1745 N N 0.331 119.014 118.700 -0.028 0.000 2.790 1745 N HA 0.043 4.784 4.740 0.002 0.000 0.256 1745 N C -0.685 174.852 175.510 0.046 0.000 1.409 1745 N CA -0.089 52.952 53.050 -0.015 0.000 0.799 1745 N CB 1.045 39.542 38.487 0.017 0.000 1.170 1745 N HN 0.335 nan 8.380 nan 0.000 0.507 1746 H N -0.577 118.530 119.070 0.062 0.000 3.170 1746 H HA 0.236 4.793 4.556 0.002 0.000 0.264 1746 H C -0.079 175.277 175.328 0.047 0.000 1.113 1746 H CA 0.066 56.147 56.048 0.056 0.000 1.194 1746 H CB 0.431 30.232 29.762 0.065 0.000 1.553 1746 H HN -0.055 nan 8.280 nan 0.000 0.538 1747 Q N 0.528 120.390 119.800 0.103 0.000 2.481 1747 Q HA -0.177 4.165 4.340 0.002 0.000 0.272 1747 Q C 1.454 177.560 176.000 0.177 0.000 1.157 1747 Q CA 0.899 56.764 55.803 0.104 0.000 0.935 1747 Q CB -2.466 26.316 28.738 0.074 0.000 1.338 1747 Q HN 0.772 nan 8.270 nan 0.000 0.494 1748 G N 2.126 111.173 108.800 0.411 0.000 2.777 1748 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 1748 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 1748 G C -0.767 174.145 174.900 0.019 0.000 1.295 1748 G CA 1.392 46.661 45.100 0.282 0.000 0.800 1748 G HN 0.432 nan 8.290 nan 0.000 0.637 1749 P HA -0.137 nan 4.420 nan 0.000 0.218 1749 P C 1.546 178.674 177.300 -0.287 0.000 1.146 1749 P CA 1.721 64.700 63.100 -0.202 0.000 0.820 1749 P CB -0.080 31.538 31.700 -0.137 0.000 0.778 1750 K N 0.208 120.496 120.400 -0.187 0.000 1.965 1750 K HA -0.162 4.159 4.320 0.002 0.000 0.214 1750 K C 2.464 178.930 176.600 -0.223 0.000 1.046 1750 K CA 1.275 57.438 56.287 -0.207 0.000 0.944 1750 K CB -0.373 32.073 32.500 -0.090 0.000 0.726 1750 K HN -0.200 nan 8.250 nan 0.000 0.441 1751 R N 0.121 120.541 120.500 -0.133 0.000 2.119 1751 R HA -0.227 4.114 4.340 0.002 0.000 0.246 1751 R C 2.142 178.278 176.300 -0.273 0.000 1.146 1751 R CA 1.634 57.672 56.100 -0.103 0.000 0.962 1751 R CB -0.369 29.948 30.300 0.028 0.000 0.863 1751 R HN 0.380 nan 8.270 nan 0.000 0.442 1752 A N 0.748 123.250 122.820 -0.530 0.000 1.828 1752 A HA -0.201 4.120 4.320 0.002 0.000 0.215 1752 A C 2.106 179.281 177.584 -0.680 0.000 1.203 1752 A CA 1.533 52.922 52.037 -1.080 0.000 0.614 1752 A CB -0.742 17.626 19.000 -1.053 0.000 0.844 1752 A HN 0.362 nan 8.150 nan 0.000 0.445 1753 R N -0.209 119.950 120.500 -0.569 0.000 2.244 1753 R HA -0.215 4.126 4.340 0.002 0.000 0.252 1753 R C 1.815 177.878 176.300 -0.395 0.000 1.177 1753 R CA 1.939 57.714 56.100 -0.542 0.000 1.004 1753 R CB -0.189 29.670 30.300 -0.736 0.000 0.873 1753 R HN 0.770 nan 8.270 nan 0.000 0.469 1754 E N -1.316 118.689 120.200 -0.325 0.000 2.201 1754 E HA 0.028 4.380 4.350 0.002 0.000 0.193 1754 E C 0.298 176.812 176.600 -0.144 0.000 0.957 1754 E CA 0.389 56.669 56.400 -0.200 0.000 0.858 1754 E CB 0.493 30.106 29.700 -0.144 0.000 0.816 1754 E HN 0.079 nan 8.360 nan 0.000 0.475 1755 S N 2.255 117.865 115.700 -0.149 0.000 3.266 1755 S HA 0.141 4.612 4.470 0.002 0.000 0.209 1755 S C 0.534 175.125 174.600 -0.016 0.000 1.409 1755 S CA -0.139 58.045 58.200 -0.027 0.000 1.179 1755 S CB 0.243 63.517 63.200 0.123 0.000 1.218 1755 S HN 0.121 nan 8.310 nan 0.000 0.514 1756 Q N 0.677 120.436 119.800 -0.069 0.000 2.246 1756 Q HA 0.170 4.512 4.340 0.002 0.000 0.202 1756 Q C -0.306 175.680 176.000 -0.024 0.000 0.883 1756 Q CA 0.297 56.065 55.803 -0.059 0.000 0.952 1756 Q CB 0.260 28.935 28.738 -0.105 0.000 1.078 1756 Q HN 0.392 nan 8.270 nan 0.000 0.493 1757 D N 0.886 121.279 120.400 -0.011 0.000 2.538 1757 D HA 0.110 4.752 4.640 0.002 0.000 0.231 1757 D C -0.380 175.924 176.300 0.007 0.000 1.229 1757 D CA 0.035 54.034 54.000 -0.002 0.000 0.828 1757 D CB 0.453 41.250 40.800 -0.006 0.000 1.035 1757 D HN 0.168 nan 8.370 nan 0.000 0.495 1758 R N -0.218 120.291 120.500 0.015 0.000 2.986 1758 R HA 0.134 4.476 4.340 0.002 0.000 0.193 1758 R C -0.912 175.390 176.300 0.004 0.000 1.533 1758 R CA -0.802 55.304 56.100 0.009 0.000 1.112 1758 R CB 0.009 30.312 30.300 0.005 0.000 1.546 1758 R HN -0.274 nan 8.270 nan 0.000 0.605 1759 K N 2.852 123.251 120.400 -0.003 0.000 2.368 1759 K HA 0.106 4.428 4.320 0.002 0.000 0.282 1759 K C 1.592 178.069 176.600 -0.205 0.000 1.035 1759 K CA -0.297 55.955 56.287 -0.058 0.000 0.973 1759 K CB 1.274 33.763 32.500 -0.018 0.000 0.957 1759 K HN 0.619 nan 8.250 nan 0.000 0.474 1760 I N -1.703 118.539 120.570 -0.547 0.000 2.730 1760 I HA -0.221 3.951 4.170 0.002 0.000 0.266 1760 I C 0.654 176.644 176.117 -0.211 0.000 1.228 1760 I CA 1.553 62.501 61.300 -0.587 0.000 1.445 1760 I CB -0.511 36.853 38.000 -1.060 0.000 1.102 1760 I HN 0.355 nan 8.210 nan 0.000 0.464 1761 F N 1.727 121.603 119.950 -0.122 0.000 2.855 1761 F HA 0.403 4.932 4.527 0.002 0.000 0.317 1761 F C 0.690 176.492 175.800 0.003 0.000 1.169 1761 F CA -1.183 56.799 58.000 -0.031 0.000 1.299 1761 F CB 0.217 39.204 39.000 -0.022 0.000 0.962 1761 F HN -0.129 nan 8.300 nan 0.000 0.506 1762 R N 0.331 120.921 120.500 0.151 0.000 2.640 1762 R HA 0.240 4.582 4.340 0.002 0.000 0.270 1762 R C 1.230 177.600 176.300 0.117 0.000 1.024 1762 R CA 0.710 56.873 56.100 0.106 0.000 1.085 1762 R CB -0.006 30.330 30.300 0.060 0.000 0.963 1762 R HN 0.424 nan 8.270 nan 0.000 0.426 1763 G N 2.344 111.210 108.800 0.110 0.000 2.323 1763 G HA2 -0.267 3.694 3.960 0.002 0.000 0.292 1763 G HA3 -0.267 3.694 3.960 0.002 0.000 0.292 1763 G C -0.261 174.727 174.900 0.146 0.000 1.040 1763 G CA 0.007 45.182 45.100 0.125 0.000 0.942 1763 G HN 0.378 nan 8.290 nan 0.000 0.506 1764 L N -1.034 120.262 121.223 0.122 0.000 2.386 1764 L HA 0.590 4.931 4.340 0.002 0.000 0.271 1764 L C 0.013 176.933 176.870 0.083 0.000 0.993 1764 L CA -0.849 54.045 54.840 0.089 0.000 0.819 1764 L CB 2.241 44.326 42.059 0.043 0.000 1.294 1764 L HN 0.137 nan 8.230 nan 0.000 0.414 1765 E N 3.601 123.854 120.200 0.088 0.000 2.113 1765 E HA 0.533 4.884 4.350 0.002 0.000 0.273 1765 E C -1.048 175.684 176.600 0.220 0.000 0.924 1765 E CA -0.335 56.166 56.400 0.168 0.000 0.764 1765 E CB 1.973 31.828 29.700 0.258 0.000 1.104 1765 E HN 0.383 nan 8.360 nan 0.000 0.406 1766 I N 2.597 123.269 120.570 0.170 0.000 2.404 1766 I HA 0.292 4.463 4.170 0.002 0.000 0.293 1766 I C -0.420 175.798 176.117 0.168 0.000 0.992 1766 I CA -0.982 60.410 61.300 0.153 0.000 1.149 1766 I CB 1.602 39.618 38.000 0.027 0.000 1.315 1766 I HN 0.520 nan 8.210 nan 0.000 0.446 1767 C N 7.141 126.570 119.300 0.215 0.000 2.291 1767 C HA 0.475 4.937 4.460 0.002 0.000 0.322 1767 C C 0.435 175.544 174.990 0.199 0.000 1.205 1767 C CA -0.610 58.468 59.018 0.101 0.000 1.495 1767 C CB -0.894 26.774 27.740 -0.119 0.000 2.127 1767 C HN 0.890 nan 8.230 nan 0.000 0.452 1768 C N 6.101 125.512 119.300 0.185 0.000 2.610 1768 C HA 0.239 4.700 4.460 0.002 0.000 0.382 1768 C C -0.191 175.087 174.990 0.481 0.000 1.287 1768 C CA -0.129 59.075 59.018 0.311 0.000 1.640 1768 C CB -2.089 25.677 27.740 0.043 0.000 2.335 1768 C HN 0.835 nan 8.230 nan 0.000 0.577 1769 Y N 2.871 123.405 120.300 0.391 0.000 2.377 1769 Y HA 0.646 5.197 4.550 0.002 0.000 0.339 1769 Y C 0.575 176.564 175.900 0.150 0.000 1.011 1769 Y CA 1.072 59.319 58.100 0.246 0.000 1.093 1769 Y CB 1.024 39.612 38.460 0.213 0.000 1.201 1769 Y HN 1.092 nan 8.280 nan 0.000 0.455 1770 G N 5.261 113.706 108.800 -0.592 0.000 2.741 1770 G HA2 -0.172 3.789 3.960 0.002 0.000 0.222 1770 G HA3 -0.172 3.789 3.960 0.002 0.000 0.222 1770 G C -3.076 171.411 174.900 -0.688 0.000 1.364 1770 G CA -0.789 43.833 45.100 -0.797 0.000 0.866 1770 G HN 0.637 nan 8.290 nan 0.000 0.555 1771 P HA 0.732 nan 4.420 nan 0.000 0.282 1771 P C -0.769 176.080 177.300 -0.752 0.000 1.249 1771 P CA -0.372 62.368 63.100 -0.599 0.000 0.806 1771 P CB 0.571 31.927 31.700 -0.572 0.000 0.984 1772 F N -0.809 119.068 119.950 -0.121 0.000 2.603 1772 F HA 0.594 5.123 4.527 0.003 0.000 0.317 1772 F C 0.768 176.548 175.800 -0.035 0.000 1.066 1772 F CA -0.464 57.504 58.000 -0.052 0.000 0.941 1772 F CB 1.712 40.700 39.000 -0.020 0.000 1.291 1772 F HN 0.213 nan 8.300 nan 0.000 0.472 1773 T N -2.690 111.970 114.554 0.176 0.000 2.940 1773 T HA 0.389 4.740 4.350 0.002 0.000 0.288 1773 T C 0.075 174.845 174.700 0.117 0.000 1.033 1773 T CA -0.541 61.623 62.100 0.107 0.000 1.033 1773 T CB 1.425 70.334 68.868 0.069 0.000 1.079 1773 T HN 0.778 nan 8.240 nan 0.000 0.496 1774 N N -0.664 118.088 118.700 0.088 0.000 2.809 1774 N HA -0.202 4.540 4.740 0.002 0.000 0.244 1774 N C -0.353 175.215 175.510 0.096 0.000 1.018 1774 N CA 1.244 54.346 53.050 0.086 0.000 0.917 1774 N CB -0.850 37.693 38.487 0.092 0.000 1.130 1774 N HN 0.799 nan 8.380 nan 0.000 0.591 1775 M N 0.366 120.025 119.600 0.097 0.000 2.164 1775 M HA 0.291 4.772 4.480 0.002 0.000 0.260 1775 M C -2.741 173.586 176.300 0.045 0.000 0.974 1775 M CA -1.551 53.793 55.300 0.073 0.000 1.020 1775 M CB 1.675 34.310 32.600 0.059 0.000 1.903 1775 M HN -0.233 nan 8.290 nan 0.000 0.469 1776 P HA 0.130 nan 4.420 nan 0.000 0.269 1776 P C 0.210 177.483 177.300 -0.045 0.000 1.209 1776 P CA 0.081 63.195 63.100 0.023 0.000 0.776 1776 P CB 0.746 32.465 31.700 0.031 0.000 0.876 1777 T N 1.239 115.759 114.554 -0.057 0.000 2.665 1777 T HA -0.192 4.160 4.350 0.002 0.000 0.268 1777 T C 1.320 175.958 174.700 -0.103 0.000 1.035 1777 T CA 2.176 64.175 62.100 -0.170 0.000 1.151 1777 T CB -0.805 68.046 68.868 -0.030 0.000 0.862 1777 T HN 0.633 nan 8.240 nan 0.000 0.438 1778 D N 0.815 121.200 120.400 -0.025 0.000 2.265 1778 D HA -0.168 4.473 4.640 0.002 0.000 0.208 1778 D C 1.902 178.245 176.300 0.071 0.000 0.977 1778 D CA 0.811 54.819 54.000 0.012 0.000 0.871 1778 D CB -0.203 40.599 40.800 0.003 0.000 0.925 1778 D HN 0.329 nan 8.370 nan 0.000 0.485 1779 Q N 0.103 119.944 119.800 0.068 0.000 2.096 1779 Q HA -0.009 4.333 4.340 0.002 0.000 0.197 1779 Q C 2.425 178.481 176.000 0.093 0.000 0.964 1779 Q CA 0.193 56.092 55.803 0.160 0.000 0.838 1779 Q CB -0.549 28.271 28.738 0.136 0.000 0.906 1779 Q HN 0.285 nan 8.270 nan 0.000 0.444 1780 L N 1.815 123.006 121.223 -0.052 0.000 2.042 1780 L HA -0.184 4.158 4.340 0.002 0.000 0.210 1780 L C 1.897 178.731 176.870 -0.060 0.000 1.076 1780 L CA 1.871 56.628 54.840 -0.138 0.000 0.749 1780 L CB -0.573 41.275 42.059 -0.352 0.000 0.893 1780 L HN 0.195 nan 8.230 nan 0.000 0.432 1781 E N -1.806 118.382 120.200 -0.019 0.000 2.051 1781 E HA -0.286 4.065 4.350 0.002 0.000 0.192 1781 E C 1.865 178.558 176.600 0.154 0.000 0.991 1781 E CA 1.411 57.839 56.400 0.047 0.000 0.799 1781 E CB -0.483 29.243 29.700 0.043 0.000 0.748 1781 E HN 0.638 nan 8.360 nan 0.000 0.449 1782 W N 1.599 122.886 121.300 -0.022 0.000 2.338 1782 W HA -0.186 4.475 4.660 0.002 0.000 0.304 1782 W C 2.041 178.566 176.519 0.011 0.000 1.212 1782 W CA 1.371 58.715 57.345 -0.001 0.000 1.264 1782 W CB -0.540 28.920 29.460 0.000 0.000 1.142 1782 W HN 0.009 nan 8.180 nan 0.000 0.512 1783 M N 0.325 119.895 119.600 -0.050 0.000 2.180 1783 M HA -0.269 4.212 4.480 0.002 0.000 0.260 1783 M C 2.248 178.500 176.300 -0.081 0.000 1.071 1783 M CA 3.419 58.602 55.300 -0.195 0.000 1.096 1783 M CB -0.983 31.533 32.600 -0.139 0.000 1.276 1783 M HN -0.040 nan 8.290 nan 0.000 0.426 1784 V N -1.062 118.875 119.914 0.038 0.000 2.469 1784 V HA -0.280 3.841 4.120 0.002 0.000 0.251 1784 V C 1.899 178.103 176.094 0.183 0.000 1.064 1784 V CA 1.940 64.355 62.300 0.192 0.000 1.066 1784 V CB -1.350 30.535 31.823 0.103 0.000 0.667 1784 V HN 0.619 nan 8.190 nan 0.000 0.461 1785 Q N 0.268 120.141 119.800 0.121 0.000 2.061 1785 Q HA -0.133 4.209 4.340 0.002 0.000 0.204 1785 Q C 2.372 178.422 176.000 0.084 0.000 0.984 1785 Q CA 2.276 58.158 55.803 0.131 0.000 0.846 1785 Q CB -0.387 28.464 28.738 0.189 0.000 0.902 1785 Q HN 0.659 nan 8.270 nan 0.000 0.421 1786 L N -0.185 121.027 121.223 -0.019 0.000 2.127 1786 L HA -0.223 4.118 4.340 0.002 0.000 0.211 1786 L C 2.242 179.088 176.870 -0.039 0.000 1.089 1786 L CA 0.653 55.442 54.840 -0.085 0.000 0.757 1786 L CB -0.341 41.541 42.059 -0.294 0.000 0.899 1786 L HN 0.316 nan 8.230 nan 0.000 0.434 1787 C N 0.182 119.472 119.300 -0.016 0.000 2.576 1787 C HA 0.304 4.765 4.460 0.002 0.000 0.267 1787 C C 1.911 176.928 174.990 0.046 0.000 1.364 1787 C CA 0.383 59.356 59.018 -0.074 0.000 1.723 1787 C CB -1.335 26.195 27.740 -0.350 0.000 1.778 1787 C HN 0.851 nan 8.230 nan 0.000 0.572 1788 G N 0.317 109.185 108.800 0.113 0.000 2.234 1788 G HA2 -0.107 3.854 3.960 0.002 0.000 0.235 1788 G HA3 -0.107 3.854 3.960 0.002 0.000 0.235 1788 G C 0.380 175.383 174.900 0.171 0.000 0.997 1788 G CA 0.187 45.362 45.100 0.124 0.000 0.623 1788 G HN 0.892 nan 8.290 nan 0.000 0.514 1789 A N 0.197 123.170 122.820 0.255 0.000 2.455 1789 A HA 0.623 4.944 4.320 0.002 0.000 0.244 1789 A C 0.963 178.621 177.584 0.123 0.000 1.099 1789 A CA 1.384 53.524 52.037 0.171 0.000 0.786 1789 A CB 0.218 19.269 19.000 0.086 0.000 1.051 1789 A HN 2.086 nan 8.150 nan 0.000 0.508 1790 S N -0.194 115.567 115.700 0.101 0.000 2.502 1790 S HA 0.599 5.071 4.470 0.002 0.000 0.304 1790 S C -0.533 174.118 174.600 0.085 0.000 1.097 1790 S CA -0.723 57.532 58.200 0.092 0.000 1.045 1790 S CB 1.118 64.368 63.200 0.085 0.000 1.019 1790 S HN 0.820 nan 8.310 nan 0.000 0.481 1791 V N 2.676 122.634 119.914 0.072 0.000 2.834 1791 V HA 0.571 4.693 4.120 0.002 0.000 0.301 1791 V C -0.118 175.994 176.094 0.029 0.000 1.066 1791 V CA -0.536 61.797 62.300 0.055 0.000 1.052 1791 V CB 1.310 33.164 31.823 0.052 0.000 1.021 1791 V HN 0.828 nan 8.190 nan 0.000 0.480 1792 V N 3.620 123.528 119.914 -0.009 0.000 2.686 1792 V HA 0.402 4.524 4.120 0.002 0.000 0.306 1792 V C 0.381 176.408 176.094 -0.111 0.000 1.065 1792 V CA -0.765 61.477 62.300 -0.097 0.000 0.894 1792 V CB 1.994 33.668 31.823 -0.248 0.000 1.004 1792 V HN 0.820 nan 8.190 nan 0.000 0.424 1793 K N 1.583 121.931 120.400 -0.087 0.000 2.098 1793 K HA 0.187 4.509 4.320 0.002 0.000 0.203 1793 K C 0.528 177.105 176.600 -0.039 0.000 1.051 1793 K CA 0.832 57.097 56.287 -0.037 0.000 0.957 1793 K CB 0.351 32.842 32.500 -0.015 0.000 0.738 1793 K HN 0.697 nan 8.250 nan 0.000 0.447 1794 E N 1.106 121.243 120.200 -0.105 0.000 2.195 1794 E HA 0.182 4.533 4.350 0.002 0.000 0.271 1794 E C 1.238 177.689 176.600 -0.249 0.000 0.923 1794 E CA -0.374 55.974 56.400 -0.087 0.000 0.790 1794 E CB 1.702 31.371 29.700 -0.053 0.000 1.155 1794 E HN -0.113 nan 8.360 nan 0.000 0.402 1795 L N 1.016 122.109 121.223 -0.216 0.000 2.081 1795 L HA -0.230 4.111 4.340 0.002 0.000 0.212 1795 L C 2.040 178.798 176.870 -0.187 0.000 1.080 1795 L CA 1.848 56.512 54.840 -0.294 0.000 0.754 1795 L CB -0.494 41.419 42.059 -0.243 0.000 0.893 1795 L HN 0.478 nan 8.230 nan 0.000 0.433 1796 S N -2.735 112.902 115.700 -0.104 0.000 2.603 1796 S HA 0.029 4.500 4.470 0.002 0.000 0.220 1796 S C 1.502 176.077 174.600 -0.042 0.000 0.967 1796 S CA 0.180 58.361 58.200 -0.031 0.000 0.920 1796 S CB 0.251 63.444 63.200 -0.012 0.000 0.773 1796 S HN 0.199 nan 8.310 nan 0.000 0.529 1797 S N 0.766 116.385 115.700 -0.136 0.000 2.577 1797 S HA 0.384 4.855 4.470 0.002 0.000 0.219 1797 S C 0.027 174.583 174.600 -0.073 0.000 0.962 1797 S CA -0.657 57.480 58.200 -0.106 0.000 0.921 1797 S CB -0.262 62.859 63.200 -0.131 0.000 0.789 1797 S HN 0.568 nan 8.310 nan 0.000 0.497 1798 F N 2.684 122.627 119.950 -0.013 0.000 2.578 1798 F HA 0.028 4.557 4.527 0.002 0.000 0.376 1798 F C 1.424 177.213 175.800 -0.019 0.000 1.085 1798 F CA -0.003 57.986 58.000 -0.018 0.000 1.260 1798 F CB 0.302 39.283 39.000 -0.032 0.000 1.095 1798 F HN -0.103 nan 8.300 nan 0.000 0.573 1799 T N 5.501 120.187 114.554 0.220 0.000 2.933 1799 T HA 0.096 4.448 4.350 0.002 0.000 0.306 1799 T C 0.198 174.938 174.700 0.067 0.000 1.045 1799 T CA -0.009 62.153 62.100 0.104 0.000 1.143 1799 T CB 0.064 68.975 68.868 0.072 0.000 1.003 1799 T HN 0.294 nan 8.240 nan 0.000 0.540 1800 L N 2.705 123.949 121.223 0.034 0.000 2.375 1800 L HA 0.712 5.054 4.340 0.002 0.000 0.268 1800 L C 1.140 177.997 176.870 -0.022 0.000 1.058 1800 L CA -0.150 54.691 54.840 0.002 0.000 0.803 1800 L CB 1.288 43.351 42.059 0.007 0.000 1.212 1800 L HN 0.945 nan 8.230 nan 0.000 0.451 1801 G N 0.495 109.268 108.800 -0.044 0.000 2.250 1801 G HA2 -0.139 3.823 3.960 0.002 0.000 0.189 1801 G HA3 -0.139 3.823 3.960 0.002 0.000 0.189 1801 G C 0.185 175.033 174.900 -0.086 0.000 1.298 1801 G CA 0.277 45.345 45.100 -0.052 0.000 1.246 1801 G HN 0.706 nan 8.290 nan 0.000 0.513 1802 T N -2.914 111.582 114.554 -0.097 0.000 3.105 1802 T HA 0.429 4.781 4.350 0.002 0.000 0.257 1802 T C 2.543 177.132 174.700 -0.185 0.000 0.949 1802 T CA 1.776 63.790 62.100 -0.144 0.000 0.959 1802 T CB -0.138 68.670 68.868 -0.100 0.000 1.205 1802 T HN 2.113 nan 8.240 nan 0.000 0.496 1803 G N 2.818 111.552 108.800 -0.109 0.000 2.853 1803 G HA2 -0.225 3.736 3.960 0.002 0.000 0.234 1803 G HA3 -0.225 3.736 3.960 0.002 0.000 0.234 1803 G C 0.670 175.488 174.900 -0.136 0.000 1.198 1803 G CA 1.977 47.028 45.100 -0.082 0.000 0.767 1803 G HN 0.714 nan 8.290 nan 0.000 0.657 1804 V N -1.228 118.595 119.914 -0.152 0.000 3.302 1804 V HA 0.598 4.719 4.120 0.002 0.000 0.316 1804 V C -0.598 175.290 176.094 -0.343 0.000 1.111 1804 V CA -0.858 61.363 62.300 -0.131 0.000 1.029 1804 V CB 1.631 33.445 31.823 -0.014 0.000 1.170 1804 V HN 0.439 nan 8.190 nan 0.000 0.452 1805 H N 1.700 120.730 119.070 -0.067 0.000 2.800 1805 H HA 0.479 5.036 4.556 0.002 0.000 0.322 1805 H C -2.668 172.552 175.328 -0.181 0.000 0.979 1805 H CA -1.475 54.500 56.048 -0.121 0.000 1.277 1805 H CB 1.542 31.249 29.762 -0.092 0.000 1.484 1805 H HN 0.476 nan 8.280 nan 0.000 0.512 1806 P HA 0.376 nan 4.420 nan 0.000 0.284 1806 P C -0.632 176.412 177.300 -0.428 0.000 1.258 1806 P CA -0.453 62.336 63.100 -0.517 0.000 0.824 1806 P CB 1.974 32.944 31.700 -1.216 0.000 1.038 1807 I N 0.464 120.859 120.570 -0.292 0.000 2.722 1807 I HA 0.244 4.416 4.170 0.002 0.000 0.292 1807 I C -0.716 175.429 176.117 0.046 0.000 1.267 1807 I CA -1.122 60.061 61.300 -0.196 0.000 1.036 1807 I CB 2.616 40.439 38.000 -0.296 0.000 1.281 1807 I HN -0.037 nan 8.210 nan 0.000 0.423 1808 V N 6.211 126.149 119.914 0.040 0.000 2.347 1808 V HA 0.379 4.500 4.120 0.002 0.000 0.280 1808 V C -0.116 176.054 176.094 0.128 0.000 1.021 1808 V CA -0.680 61.717 62.300 0.162 0.000 0.847 1808 V CB 1.695 33.602 31.823 0.141 0.000 0.990 1808 V HN 0.404 nan 8.190 nan 0.000 0.444 1809 V N 6.579 126.616 119.914 0.206 0.000 2.370 1809 V HA 0.559 4.681 4.120 0.002 0.000 0.279 1809 V C 0.049 176.362 176.094 0.365 0.000 1.029 1809 V CA -0.368 62.078 62.300 0.243 0.000 0.870 1809 V CB 1.640 33.612 31.823 0.249 0.000 0.984 1809 V HN 0.741 nan 8.190 nan 0.000 0.451 1810 V N 2.462 122.536 119.914 0.267 0.000 2.960 1810 V HA 0.672 4.793 4.120 0.002 0.000 0.315 1810 V C -0.591 175.563 176.094 0.101 0.000 1.087 1810 V CA -0.800 61.618 62.300 0.197 0.000 0.982 1810 V CB 2.016 33.946 31.823 0.177 0.000 1.039 1810 V HN 0.821 nan 8.190 nan 0.000 0.437 1811 Q N 2.072 121.818 119.800 -0.091 0.000 2.454 1811 Q HA 0.403 4.744 4.340 0.002 0.000 0.255 1811 Q C -2.205 173.764 176.000 -0.052 0.000 1.034 1811 Q CA -1.790 53.981 55.803 -0.053 0.000 0.736 1811 Q CB 2.333 31.076 28.738 0.009 0.000 1.210 1811 Q HN 0.641 nan 8.270 nan 0.000 0.500 1812 P HA -0.223 nan 4.420 nan 0.000 0.218 1812 P C 0.373 177.684 177.300 0.019 0.000 1.154 1812 P CA 1.365 64.150 63.100 -0.525 0.000 0.872 1812 P CB 0.406 31.622 31.700 -0.807 0.000 0.790 1813 D N -0.298 120.112 120.400 0.016 0.000 2.127 1813 D HA -0.184 4.457 4.640 0.002 0.000 0.190 1813 D C 1.711 178.082 176.300 0.120 0.000 1.000 1813 D CA 1.895 55.940 54.000 0.076 0.000 0.839 1813 D CB -1.142 39.687 40.800 0.049 0.000 0.955 1813 D HN 0.101 nan 8.370 nan 0.000 0.446 1814 A N -0.451 122.397 122.820 0.048 0.000 2.250 1814 A HA 0.028 4.350 4.320 0.002 0.000 0.208 1814 A C -0.095 177.439 177.584 -0.084 0.000 1.254 1814 A CA 0.002 52.010 52.037 -0.048 0.000 0.858 1814 A CB -0.814 18.091 19.000 -0.157 0.000 0.820 1814 A HN 0.167 nan 8.150 nan 0.000 0.484 1815 W N -2.082 119.216 121.300 -0.002 0.000 2.436 1815 W HA 0.477 5.138 4.660 0.002 0.000 0.347 1815 W C 0.852 177.407 176.519 0.061 0.000 1.136 1815 W CA -0.005 57.372 57.345 0.052 0.000 1.286 1815 W CB 1.212 30.794 29.460 0.203 0.000 1.253 1815 W HN -0.018 nan 8.180 nan 0.000 0.617 1816 T N 0.296 115.036 114.554 0.310 0.000 3.058 1816 T HA 0.112 4.463 4.350 0.002 0.000 0.278 1816 T C -0.148 174.666 174.700 0.190 0.000 0.974 1816 T CA -0.207 62.010 62.100 0.194 0.000 0.893 1816 T CB 0.130 69.057 68.868 0.099 0.000 1.138 1816 T HN 0.175 nan 8.240 nan 0.000 0.529 1817 E N 1.594 121.964 120.200 0.284 0.000 2.248 1817 E HA 0.331 4.683 4.350 0.002 0.000 0.272 1817 E C -0.301 176.320 176.600 0.036 0.000 1.008 1817 E CA -0.227 56.279 56.400 0.176 0.000 0.856 1817 E CB 1.485 31.342 29.700 0.261 0.000 1.120 1817 E HN 0.004 nan 8.360 nan 0.000 0.397 1818 D N 0.620 121.010 120.400 -0.017 0.000 2.398 1818 D HA 0.056 4.697 4.640 0.002 0.000 0.210 1818 D C 0.070 176.293 176.300 -0.129 0.000 1.094 1818 D CA 0.210 54.157 54.000 -0.088 0.000 0.839 1818 D CB 0.262 41.029 40.800 -0.055 0.000 0.963 1818 D HN 0.177 nan 8.370 nan 0.000 0.506 1819 N N -0.426 118.215 118.700 -0.098 0.000 2.416 1819 N HA 0.259 5.000 4.740 0.002 0.000 0.267 1819 N C 0.962 176.398 175.510 -0.124 0.000 1.294 1819 N CA -0.167 52.824 53.050 -0.099 0.000 0.891 1819 N CB 1.137 39.597 38.487 -0.044 0.000 1.238 1819 N HN 0.049 nan 8.380 nan 0.000 0.508 1820 G N 0.134 108.761 108.800 -0.289 0.000 2.618 1820 G HA2 -0.016 3.945 3.960 0.002 0.000 0.222 1820 G HA3 -0.016 3.945 3.960 0.002 0.000 0.222 1820 G C 0.745 175.272 174.900 -0.622 0.000 1.520 1820 G CA 0.067 44.900 45.100 -0.444 0.000 0.930 1820 G HN 0.333 nan 8.290 nan 0.000 0.547 1821 F N 0.025 119.389 119.950 -0.976 0.000 2.811 1821 F HA 0.399 4.928 4.527 0.002 0.000 0.301 1821 F C 1.748 177.235 175.800 -0.522 0.000 1.151 1821 F CA 0.080 57.602 58.000 -0.796 0.000 1.412 1821 F CB -0.521 37.835 39.000 -1.073 0.000 1.113 1821 F HN 0.193 nan 8.300 nan 0.000 0.579 1822 H N 0.269 119.099 119.070 -0.400 0.000 2.563 1822 H HA 0.427 4.985 4.556 0.002 0.000 0.264 1822 H C 1.482 176.742 175.328 -0.113 0.000 0.957 1822 H CA 0.846 56.778 56.048 -0.193 0.000 1.173 1822 H CB 0.468 30.062 29.762 -0.280 0.000 1.420 1822 H HN 0.459 nan 8.280 nan 0.000 0.551 1823 A N 0.431 123.235 122.820 -0.027 0.000 2.503 1823 A HA 0.226 4.547 4.320 0.002 0.000 0.263 1823 A C 1.860 179.440 177.584 -0.005 0.000 1.258 1823 A CA -0.300 51.730 52.037 -0.011 0.000 0.936 1823 A CB -0.271 18.718 19.000 -0.018 0.000 1.070 1823 A HN 0.124 nan 8.150 nan 0.000 0.522 1824 I N -0.010 120.557 120.570 -0.005 0.000 2.286 1824 I HA -0.182 3.990 4.170 0.002 0.000 0.248 1824 I C 2.541 178.639 176.117 -0.032 0.000 1.115 1824 I CA 1.479 62.764 61.300 -0.025 0.000 1.392 1824 I CB -0.180 37.807 38.000 -0.022 0.000 1.065 1824 I HN 0.403 nan 8.210 nan 0.000 0.418 1825 G N -0.110 108.679 108.800 -0.018 0.000 2.586 1825 G HA2 -0.190 3.772 3.960 0.002 0.000 0.215 1825 G HA3 -0.190 3.772 3.960 0.002 0.000 0.215 1825 G C 1.498 176.388 174.900 -0.018 0.000 1.128 1825 G CA 0.249 45.336 45.100 -0.021 0.000 0.774 1825 G HN 0.451 nan 8.290 nan 0.000 0.543 1826 Q N -0.797 118.995 119.800 -0.013 0.000 2.250 1826 Q HA 0.207 4.549 4.340 0.002 0.000 0.200 1826 Q C 2.130 178.126 176.000 -0.007 0.000 0.941 1826 Q CA 0.566 56.364 55.803 -0.009 0.000 0.872 1826 Q CB 0.063 28.798 28.738 -0.005 0.000 0.965 1826 Q HN 0.506 nan 8.270 nan 0.000 0.480 1827 M N -0.451 119.142 119.600 -0.012 0.000 2.428 1827 M HA 0.158 4.639 4.480 0.002 0.000 0.239 1827 M C 0.138 176.436 176.300 -0.003 0.000 1.121 1827 M CA -0.170 55.123 55.300 -0.010 0.000 1.019 1827 M CB 0.655 33.242 32.600 -0.021 0.000 1.485 1827 M HN 0.241 nan 8.290 nan 0.000 0.484 1828 C N -2.541 116.759 119.300 -0.000 0.000 3.216 1828 C HA 0.396 4.857 4.460 0.002 0.000 0.346 1828 C C -1.023 173.959 174.990 -0.013 0.000 1.384 1828 C CA -0.982 58.051 59.018 0.025 0.000 1.208 1828 C CB 1.453 29.258 27.740 0.108 0.000 1.483 1828 C HN 0.249 nan 8.230 nan 0.000 0.453 1829 E N 1.141 121.318 120.200 -0.039 0.000 3.351 1829 E HA 0.563 4.915 4.350 0.002 0.000 0.220 1829 E C -0.016 176.488 176.600 -0.160 0.000 1.150 1829 E CA 0.263 56.613 56.400 -0.083 0.000 1.359 1829 E CB 1.012 30.668 29.700 -0.074 0.000 1.365 1829 E HN 0.969 nan 8.360 nan 0.000 0.434 1830 A N 1.497 124.214 122.820 -0.171 0.000 2.454 1830 A HA 0.736 5.057 4.320 0.002 0.000 0.302 1830 A C -2.673 174.812 177.584 -0.165 0.000 1.079 1830 A CA -1.639 50.243 52.037 -0.259 0.000 0.731 1830 A CB 1.158 19.882 19.000 -0.460 0.000 1.299 1830 A HN -0.025 nan 8.150 nan 0.000 0.413 1831 P HA 0.359 nan 4.420 nan 0.000 0.269 1831 P C -0.606 176.617 177.300 -0.129 0.000 1.209 1831 P CA -0.089 62.921 63.100 -0.149 0.000 0.776 1831 P CB 0.682 32.265 31.700 -0.195 0.000 0.876 1832 V N 3.373 123.237 119.914 -0.083 0.000 2.713 1832 V HA 0.642 4.764 4.120 0.002 0.000 0.307 1832 V C 0.419 176.480 176.094 -0.055 0.000 1.052 1832 V CA -0.369 61.905 62.300 -0.043 0.000 0.967 1832 V CB 1.820 33.640 31.823 -0.004 0.000 1.019 1832 V HN 0.540 nan 8.190 nan 0.000 0.459 1833 V N 0.084 119.984 119.914 -0.023 0.000 3.204 1833 V HA 0.686 4.807 4.120 0.002 0.000 0.298 1833 V C -0.326 175.810 176.094 0.069 0.000 1.328 1833 V CA -0.722 61.582 62.300 0.007 0.000 1.035 1833 V CB 1.586 33.360 31.823 -0.081 0.000 1.095 1833 V HN 0.873 nan 8.190 nan 0.000 0.442 1834 T N -0.949 113.666 114.554 0.102 0.000 2.899 1834 T HA 0.364 4.716 4.350 0.002 0.000 0.295 1834 T C 1.029 175.814 174.700 0.141 0.000 1.033 1834 T CA 0.366 62.526 62.100 0.099 0.000 1.084 1834 T CB 1.233 70.159 68.868 0.096 0.000 0.979 1834 T HN 1.056 nan 8.240 nan 0.000 0.532 1835 R N 0.608 121.205 120.500 0.161 0.000 2.153 1835 R HA -0.211 4.131 4.340 0.002 0.000 0.252 1835 R C 2.009 178.317 176.300 0.013 0.000 1.158 1835 R CA 1.787 57.966 56.100 0.132 0.000 0.975 1835 R CB -0.321 30.086 30.300 0.179 0.000 0.871 1835 R HN 0.721 nan 8.270 nan 0.000 0.450 1836 E N -0.180 120.036 120.200 0.025 0.000 2.147 1836 E HA -0.258 4.093 4.350 0.002 0.000 0.199 1836 E C 1.347 177.784 176.600 -0.272 0.000 1.005 1836 E CA 1.404 57.784 56.400 -0.033 0.000 0.810 1836 E CB -0.463 29.303 29.700 0.111 0.000 0.736 1836 E HN 0.556 nan 8.360 nan 0.000 0.460 1837 W N 0.850 121.800 121.300 -0.582 0.000 2.342 1837 W HA -0.223 4.438 4.660 0.002 0.000 0.297 1837 W C 2.004 178.252 176.519 -0.452 0.000 1.213 1837 W CA 1.595 58.357 57.345 -0.972 0.000 1.251 1837 W CB -0.336 28.713 29.460 -0.685 0.000 1.136 1837 W HN -0.140 nan 8.180 nan 0.000 0.526 1838 V N 1.000 120.662 119.914 -0.420 0.000 2.323 1838 V HA -0.273 3.849 4.120 0.002 0.000 0.244 1838 V C 2.314 178.107 176.094 -0.502 0.000 1.041 1838 V CA 2.002 63.994 62.300 -0.513 0.000 1.025 1838 V CB -0.864 30.817 31.823 -0.235 0.000 0.656 1838 V HN 0.206 nan 8.190 nan 0.000 0.451 1839 L N -0.339 120.603 121.223 -0.468 0.000 2.023 1839 L HA -0.125 4.217 4.340 0.002 0.000 0.205 1839 L C 2.649 179.373 176.870 -0.244 0.000 1.073 1839 L CA 1.962 56.436 54.840 -0.610 0.000 0.745 1839 L CB -1.396 40.315 42.059 -0.581 0.000 0.900 1839 L HN 0.314 nan 8.230 nan 0.000 0.435 1840 T N -0.817 113.634 114.554 -0.172 0.000 2.737 1840 T HA -0.185 4.166 4.350 0.002 0.000 0.269 1840 T C 2.143 176.714 174.700 -0.214 0.000 1.040 1840 T CA 1.699 63.742 62.100 -0.096 0.000 1.142 1840 T CB -0.255 68.595 68.868 -0.030 0.000 0.861 1840 T HN 0.229 nan 8.240 nan 0.000 0.456 1841 S N 0.585 116.038 115.700 -0.412 0.000 2.383 1841 S HA -0.041 4.430 4.470 0.002 0.000 0.227 1841 S C 2.294 176.645 174.600 -0.415 0.000 1.026 1841 S CA 0.682 58.593 58.200 -0.482 0.000 0.981 1841 S CB -0.344 62.380 63.200 -0.793 0.000 0.818 1841 S HN 0.308 nan 8.310 nan 0.000 0.472 1842 V N 1.789 121.491 119.914 -0.353 0.000 2.488 1842 V HA -0.079 4.042 4.120 0.002 0.000 0.246 1842 V C 2.545 178.589 176.094 -0.084 0.000 1.046 1842 V CA 1.313 63.474 62.300 -0.232 0.000 1.053 1842 V CB -1.191 30.503 31.823 -0.215 0.000 0.679 1842 V HN 0.494 nan 8.190 nan 0.000 0.458 1843 A N 0.888 123.697 122.820 -0.019 0.000 1.837 1843 A HA -0.233 4.088 4.320 0.002 0.000 0.216 1843 A C 2.059 179.511 177.584 -0.221 0.000 1.210 1843 A CA 2.266 54.280 52.037 -0.039 0.000 0.632 1843 A CB -0.892 18.159 19.000 0.085 0.000 0.843 1843 A HN 0.512 nan 8.150 nan 0.000 0.448 1844 L N -3.020 117.981 121.223 -0.370 0.000 2.549 1844 L HA -0.106 4.236 4.340 0.002 0.000 0.230 1844 L C 1.329 178.143 176.870 -0.094 0.000 1.162 1844 L CA 0.805 55.437 54.840 -0.347 0.000 0.834 1844 L CB -0.784 41.115 42.059 -0.266 0.000 0.947 1844 L HN 0.551 nan 8.230 nan 0.000 0.452 1845 Y N 1.320 121.468 120.300 -0.252 0.000 3.769 1845 Y HA -0.352 4.199 4.550 0.002 0.000 0.214 1845 Y C 0.763 176.519 175.900 -0.240 0.000 1.142 1845 Y CA 0.847 58.788 58.100 -0.265 0.000 1.543 1845 Y CB -1.366 36.958 38.460 -0.227 0.000 1.467 1845 Y HN 0.441 nan 8.280 nan 0.000 0.620 1846 Q N 0.133 119.766 119.800 -0.278 0.000 2.341 1846 Q HA 0.403 4.744 4.340 0.002 0.000 0.268 1846 Q C -0.435 175.407 176.000 -0.263 0.000 1.013 1846 Q CA -0.585 55.072 55.803 -0.244 0.000 0.798 1846 Q CB 1.130 29.801 28.738 -0.111 0.000 1.253 1846 Q HN 0.415 nan 8.270 nan 0.000 0.457 1847 C N 6.129 125.268 119.300 -0.267 0.000 2.681 1847 C HA 0.009 4.471 4.460 0.002 0.000 0.396 1847 C C 0.252 175.275 174.990 0.055 0.000 1.363 1847 C CA -0.272 58.671 59.018 -0.125 0.000 1.366 1847 C CB -1.343 26.384 27.740 -0.022 0.000 2.251 1847 C HN 0.710 nan 8.230 nan 0.000 0.619 1848 Q N 3.128 122.950 119.800 0.037 0.000 2.524 1848 Q HA 0.186 4.528 4.340 0.002 0.000 0.246 1848 Q C 0.149 176.504 176.000 0.592 0.000 1.063 1848 Q CA 0.711 56.669 55.803 0.259 0.000 0.945 1848 Q CB 0.537 29.413 28.738 0.231 0.000 1.292 1848 Q HN 0.693 nan 8.270 nan 0.000 0.518 1849 E N 1.225 121.719 120.200 0.489 0.000 2.171 1849 E HA 0.172 4.523 4.350 0.002 0.000 0.271 1849 E C 0.852 177.638 176.600 0.311 0.000 0.916 1849 E CA -0.343 56.262 56.400 0.342 0.000 0.774 1849 E CB 1.117 30.913 29.700 0.160 0.000 1.128 1849 E HN 0.400 nan 8.360 nan 0.000 0.403 1850 L N 1.904 123.178 121.223 0.086 0.000 2.211 1850 L HA -0.311 4.031 4.340 0.002 0.000 0.216 1850 L C 1.265 178.171 176.870 0.059 0.000 1.092 1850 L CA 1.093 55.917 54.840 -0.028 0.000 0.767 1850 L CB -0.728 41.191 42.059 -0.234 0.000 0.894 1850 L HN 0.579 nan 8.230 nan 0.000 0.437 1851 D N 0.320 120.731 120.400 0.017 0.000 2.303 1851 D HA -0.256 4.386 4.640 0.002 0.000 0.190 1851 D C 2.172 178.414 176.300 -0.097 0.000 1.011 1851 D CA 2.508 56.486 54.000 -0.037 0.000 0.860 1851 D CB -0.435 40.344 40.800 -0.035 0.000 0.961 1851 D HN 0.479 nan 8.370 nan 0.000 0.453 1852 T N -2.778 111.631 114.554 -0.240 0.000 3.113 1852 T HA -0.079 4.272 4.350 0.002 0.000 0.263 1852 T C 1.323 175.766 174.700 -0.428 0.000 1.143 1852 T CA 0.687 62.543 62.100 -0.406 0.000 1.090 1852 T CB -0.372 68.128 68.868 -0.614 0.000 0.922 1852 T HN 0.314 nan 8.240 nan 0.000 0.521 1853 Y N 0.291 120.618 120.300 0.045 0.000 2.430 1853 Y HA 0.497 5.049 4.550 0.003 0.000 0.248 1853 Y C 0.969 176.865 175.900 -0.007 0.000 1.108 1853 Y CA -1.180 56.949 58.100 0.049 0.000 1.264 1853 Y CB 0.018 38.556 38.460 0.129 0.000 1.172 1853 Y HN 0.078 nan 8.280 nan 0.000 0.520 1854 L N 1.715 122.983 121.223 0.075 0.000 2.516 1854 L HA -0.057 4.285 4.340 0.002 0.000 0.288 1854 L C -0.006 176.879 176.870 0.025 0.000 1.246 1854 L CA 0.681 55.531 54.840 0.017 0.000 0.844 1854 L CB 0.347 42.396 42.059 -0.015 0.000 1.106 1854 L HN 0.145 nan 8.230 nan 0.000 0.509 1855 I N 2.557 123.136 120.570 0.014 0.000 2.750 1855 I HA 0.330 4.502 4.170 0.002 0.000 0.308 1855 I C -2.034 174.111 176.117 0.048 0.000 1.016 1855 I CA -2.059 59.257 61.300 0.027 0.000 1.098 1855 I CB 2.005 40.006 38.000 0.003 0.000 1.279 1855 I HN 0.419 nan 8.210 nan 0.000 0.454 1856 P HA 0.092 nan 4.420 nan 0.000 0.276 1856 P C -1.304 176.061 177.300 0.109 0.000 1.264 1856 P CA -0.322 62.843 63.100 0.109 0.000 0.769 1856 P CB 0.604 32.408 31.700 0.173 0.000 0.840 1857 Q N 3.233 123.065 119.800 0.053 0.000 2.340 1857 Q HA 0.382 4.724 4.340 0.002 0.000 0.259 1857 Q C 0.388 176.402 176.000 0.022 0.000 0.964 1857 Q CA -0.636 55.188 55.803 0.035 0.000 0.900 1857 Q CB 1.305 30.047 28.738 0.008 0.000 1.228 1857 Q HN 0.531 nan 8.270 nan 0.000 0.449 1858 I N 5.371 125.955 120.570 0.022 0.000 2.581 1858 I HA 0.028 4.199 4.170 0.002 0.000 0.285 1858 I C -1.663 174.450 176.117 -0.007 0.000 1.129 1858 I CA -1.210 60.089 61.300 -0.002 0.000 1.397 1858 I CB 0.126 38.117 38.000 -0.015 0.000 1.399 1858 I HN 0.244 nan 8.210 nan 0.000 0.537 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 31.692 31.700 -0.014 0.000 0.726