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 3k0h_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 LDSVALYQCQ DATA SEQUENCE ELDTYLIPQI P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1649 R HA 0.000 nan 4.340 nan 0.000 0.208 1649 R C 0.000 176.368 176.300 0.113 0.000 0.893 1649 R CA 0.000 56.148 56.100 0.080 0.000 0.921 1649 R CB 0.000 30.337 30.300 0.061 0.000 0.687 1650 M N 1.067 120.726 119.600 0.098 0.000 2.180 1650 M HA 0.470 4.952 4.480 0.002 0.000 0.350 1650 M C -0.901 175.461 176.300 0.103 0.000 1.125 1650 M CA -0.491 54.881 55.300 0.120 0.000 1.031 1650 M CB 1.950 34.563 32.600 0.022 0.000 1.623 1650 M HN 0.414 nan 8.290 nan 0.000 0.451 1651 S N 4.681 120.480 115.700 0.166 0.000 2.614 1651 S HA 0.748 5.219 4.470 0.002 0.000 0.288 1651 S C -1.044 173.667 174.600 0.185 0.000 1.137 1651 S CA -0.753 57.532 58.200 0.142 0.000 0.992 1651 S CB 1.025 64.304 63.200 0.131 0.000 1.026 1651 S HN 0.742 nan 8.310 nan 0.000 0.486 1652 M N 4.339 124.029 119.600 0.150 0.000 2.528 1652 M HA 0.610 5.091 4.480 0.002 0.000 0.321 1652 M C -0.472 175.915 176.300 0.144 0.000 1.153 1652 M CA -0.985 54.420 55.300 0.175 0.000 0.951 1652 M CB 1.981 34.677 32.600 0.161 0.000 1.705 1652 M HN 0.532 nan 8.290 nan 0.000 0.451 1653 V N 0.606 120.611 119.914 0.152 0.000 3.113 1653 V HA 0.958 5.079 4.120 0.002 0.000 0.316 1653 V C -0.712 175.449 176.094 0.111 0.000 1.125 1653 V CA -0.770 61.608 62.300 0.131 0.000 1.026 1653 V CB 1.916 33.826 31.823 0.146 0.000 1.080 1653 V HN 0.796 nan 8.190 nan 0.000 0.444 1654 V N -0.598 119.373 119.914 0.095 0.000 2.914 1654 V HA 0.964 5.085 4.120 0.002 0.000 0.314 1654 V C -0.354 175.796 176.094 0.093 0.000 1.084 1654 V CA 0.024 62.366 62.300 0.070 0.000 0.963 1654 V CB 1.566 33.376 31.823 -0.022 0.000 1.025 1654 V HN 1.598 nan 8.190 nan 0.000 0.432 1655 S N 1.800 117.540 115.700 0.066 0.000 2.547 1655 S HA 0.721 5.193 4.470 0.002 0.000 0.281 1655 S C 0.723 175.327 174.600 0.007 0.000 1.118 1655 S CA 0.675 58.907 58.200 0.053 0.000 0.947 1655 S CB 1.124 64.361 63.200 0.062 0.000 1.053 1655 S HN 2.874 nan 8.310 nan 0.000 0.482 1656 G N 2.744 111.543 108.800 -0.001 0.000 2.162 1656 G HA2 -0.197 3.764 3.960 0.002 0.000 0.260 1656 G HA3 -0.197 3.764 3.960 0.002 0.000 0.260 1656 G C 0.036 174.889 174.900 -0.078 0.000 0.976 1656 G CA 0.604 45.682 45.100 -0.037 0.000 0.655 1656 G HN 0.773 nan 8.290 nan 0.000 0.533 1657 L N 0.972 122.148 121.223 -0.079 0.000 2.456 1657 L HA 0.601 4.942 4.340 0.002 0.000 0.257 1657 L C 1.443 178.271 176.870 -0.070 0.000 1.162 1657 L CA -0.072 54.676 54.840 -0.153 0.000 0.808 1657 L CB 0.739 42.705 42.059 -0.156 0.000 1.136 1657 L HN 0.372 nan 8.230 nan 0.000 0.466 1658 T N -2.904 111.594 114.554 -0.094 0.000 2.912 1658 T HA 0.334 4.685 4.350 0.002 0.000 0.280 1658 T C -2.092 172.621 174.700 0.021 0.000 0.989 1658 T CA -1.898 60.181 62.100 -0.036 0.000 0.995 1658 T CB 1.697 70.538 68.868 -0.045 0.000 1.077 1658 T HN 0.279 nan 8.240 nan 0.000 0.531 1659 P HA -0.101 nan 4.420 nan 0.000 0.214 1659 P C 1.273 178.620 177.300 0.078 0.000 1.163 1659 P CA 1.186 64.294 63.100 0.014 0.000 0.883 1659 P CB -0.009 31.662 31.700 -0.048 0.000 0.788 1660 E N 0.275 120.500 120.200 0.042 0.000 2.086 1660 E HA -0.241 4.110 4.350 0.002 0.000 0.205 1660 E C 1.933 178.588 176.600 0.092 0.000 1.027 1660 E CA 1.691 58.125 56.400 0.057 0.000 0.830 1660 E CB -1.118 28.602 29.700 0.033 0.000 0.751 1660 E HN 0.475 nan 8.360 nan 0.000 0.456 1661 E N -0.273 119.955 120.200 0.046 0.000 2.051 1661 E HA -0.181 4.171 4.350 0.002 0.000 0.192 1661 E C 2.073 178.734 176.600 0.103 0.000 0.991 1661 E CA 0.909 57.313 56.400 0.007 0.000 0.799 1661 E CB -0.366 29.116 29.700 -0.364 0.000 0.748 1661 E HN 0.246 nan 8.360 nan 0.000 0.449 1662 F N 1.423 121.355 119.950 -0.031 0.000 2.091 1662 F HA -0.281 4.247 4.527 0.002 0.000 0.299 1662 F C 2.336 178.198 175.800 0.103 0.000 1.103 1662 F CA 1.274 59.294 58.000 0.033 0.000 1.228 1662 F CB 0.024 39.026 39.000 0.004 0.000 0.984 1662 F HN -0.048 nan 8.300 nan 0.000 0.477 1663 M N 0.089 119.914 119.600 0.376 0.000 2.106 1663 M HA -0.243 4.239 4.480 0.002 0.000 0.259 1663 M C 2.335 178.782 176.300 0.245 0.000 1.068 1663 M CA 1.536 57.011 55.300 0.291 0.000 1.100 1663 M CB -1.541 31.161 32.600 0.170 0.000 1.351 1663 M HN 0.277 nan 8.290 nan 0.000 0.404 1664 L N -0.881 120.454 121.223 0.187 0.000 2.046 1664 L HA -0.205 4.136 4.340 0.002 0.000 0.208 1664 L C 2.421 179.360 176.870 0.116 0.000 1.077 1664 L CA 0.845 55.768 54.840 0.137 0.000 0.747 1664 L CB -0.493 41.643 42.059 0.128 0.000 0.896 1664 L HN 0.089 nan 8.230 nan 0.000 0.432 1665 V N -1.098 118.885 119.914 0.114 0.000 2.343 1665 V HA -0.343 3.778 4.120 0.002 0.000 0.247 1665 V C 2.170 178.328 176.094 0.106 0.000 1.051 1665 V CA 1.815 64.146 62.300 0.052 0.000 1.036 1665 V CB -0.697 31.080 31.823 -0.077 0.000 0.654 1665 V HN 0.400 nan 8.190 nan 0.000 0.451 1666 Y N 1.284 121.573 120.300 -0.020 0.000 2.128 1666 Y HA -0.303 4.248 4.550 0.002 0.000 0.284 1666 Y C 2.664 178.597 175.900 0.054 0.000 1.154 1666 Y CA 2.385 60.507 58.100 0.036 0.000 1.149 1666 Y CB -0.240 38.300 38.460 0.132 0.000 0.976 1666 Y HN 0.169 nan 8.280 nan 0.000 0.505 1667 K N -0.720 119.770 120.400 0.151 0.000 2.063 1667 K HA -0.256 4.065 4.320 0.002 0.000 0.208 1667 K C 2.149 178.725 176.600 -0.040 0.000 1.048 1667 K CA 1.742 58.053 56.287 0.040 0.000 0.928 1667 K CB -0.697 31.855 32.500 0.086 0.000 0.713 1667 K HN 0.355 nan 8.250 nan 0.000 0.442 1668 F N 1.439 121.296 119.950 -0.155 0.000 2.069 1668 F HA -0.212 4.316 4.527 0.002 0.000 0.298 1668 F C 2.086 177.773 175.800 -0.188 0.000 1.113 1668 F CA 1.735 59.626 58.000 -0.181 0.000 1.214 1668 F CB -0.756 38.104 39.000 -0.233 0.000 0.978 1668 F HN 0.126 nan 8.300 nan 0.000 0.474 1669 A N 0.769 123.456 122.820 -0.221 0.000 1.902 1669 A HA -0.169 4.152 4.320 0.002 0.000 0.217 1669 A C 2.415 179.792 177.584 -0.345 0.000 1.181 1669 A CA 1.480 53.324 52.037 -0.320 0.000 0.623 1669 A CB -0.668 18.202 19.000 -0.217 0.000 0.818 1669 A HN 0.370 nan 8.150 nan 0.000 0.443 1670 R N -0.274 119.985 120.500 -0.401 0.000 2.080 1670 R HA -0.153 4.188 4.340 0.002 0.000 0.236 1670 R C 2.311 178.441 176.300 -0.284 0.000 1.137 1670 R CA 1.748 57.658 56.100 -0.317 0.000 0.943 1670 R CB -0.582 29.523 30.300 -0.325 0.000 0.846 1670 R HN 0.621 nan 8.270 nan 0.000 0.431 1671 K N -0.089 120.074 120.400 -0.395 0.000 2.063 1671 K HA -0.168 4.153 4.320 0.002 0.000 0.208 1671 K C 1.446 177.527 176.600 -0.865 0.000 1.048 1671 K CA 1.427 57.364 56.287 -0.582 0.000 0.928 1671 K CB -0.003 32.100 32.500 -0.662 0.000 0.713 1671 K HN 0.367 nan 8.250 nan 0.000 0.442 1672 H N -1.454 117.256 119.070 -0.599 0.000 2.586 1672 H HA 0.059 4.616 4.556 0.002 0.000 0.273 1672 H C -0.301 174.752 175.328 -0.458 0.000 0.997 1672 H CA 0.253 55.922 56.048 -0.631 0.000 1.177 1672 H CB 0.479 29.810 29.762 -0.718 0.000 1.471 1672 H HN 0.308 nan 8.280 nan 0.000 0.538 1673 H N -1.113 117.843 119.070 -0.190 0.000 2.903 1673 H HA -0.128 4.430 4.556 0.002 0.000 0.285 1673 H C 0.049 175.308 175.328 -0.116 0.000 1.231 1673 H CA 0.377 56.343 56.048 -0.136 0.000 1.135 1673 H CB -2.626 27.080 29.762 -0.093 0.000 1.328 1673 H HN 0.335 nan 8.280 nan 0.000 0.388 1674 I N 1.080 121.610 120.570 -0.067 0.000 2.365 1674 I HA 0.118 4.289 4.170 0.002 0.000 0.291 1674 I C 1.088 177.184 176.117 -0.036 0.000 1.004 1674 I CA -0.058 61.198 61.300 -0.072 0.000 1.311 1674 I CB 1.303 39.202 38.000 -0.167 0.000 1.401 1674 I HN 0.009 nan 8.210 nan 0.000 0.491 1675 T N 6.720 121.282 114.554 0.012 0.000 2.913 1675 T HA 0.410 4.761 4.350 0.002 0.000 0.297 1675 T C -0.555 174.181 174.700 0.059 0.000 1.029 1675 T CA -0.039 62.084 62.100 0.040 0.000 1.104 1675 T CB 0.777 69.681 68.868 0.059 0.000 0.964 1675 T HN 0.253 nan 8.240 nan 0.000 0.532 1676 L N 3.528 124.803 121.223 0.088 0.000 2.476 1676 L HA 0.671 5.012 4.340 0.002 0.000 0.269 1676 L C -0.216 176.751 176.870 0.163 0.000 0.965 1676 L CA -0.159 54.748 54.840 0.113 0.000 0.845 1676 L CB 1.849 43.972 42.059 0.106 0.000 1.259 1676 L HN 0.853 nan 8.230 nan 0.000 0.403 1677 T N 0.128 114.778 114.554 0.161 0.000 2.865 1677 T HA 0.478 4.829 4.350 0.002 0.000 0.294 1677 T C 0.413 175.230 174.700 0.195 0.000 1.119 1677 T CA -0.372 61.831 62.100 0.172 0.000 1.007 1677 T CB 1.316 70.264 68.868 0.133 0.000 1.225 1677 T HN 0.622 nan 8.240 nan 0.000 0.515 1678 N N -0.329 118.478 118.700 0.177 0.000 2.250 1678 N HA 0.217 4.958 4.740 0.002 0.000 0.181 1678 N C 0.058 175.655 175.510 0.145 0.000 1.017 1678 N CA 0.371 53.525 53.050 0.172 0.000 0.866 1678 N CB 0.040 38.600 38.487 0.121 0.000 0.985 1678 N HN 0.369 nan 8.380 nan 0.000 0.429 1679 L N 1.031 122.330 121.223 0.127 0.000 2.334 1679 L HA 0.447 4.788 4.340 0.002 0.000 0.276 1679 L C -0.613 176.344 176.870 0.145 0.000 1.014 1679 L CA -0.768 54.146 54.840 0.124 0.000 0.815 1679 L CB 2.382 44.496 42.059 0.093 0.000 1.268 1679 L HN 0.092 nan 8.230 nan 0.000 0.428 1680 I N 2.110 122.788 120.570 0.180 0.000 2.428 1680 I HA 0.361 4.532 4.170 0.002 0.000 0.289 1680 I C 0.259 176.552 176.117 0.293 0.000 1.019 1680 I CA 0.413 61.846 61.300 0.221 0.000 1.351 1680 I CB 1.102 39.238 38.000 0.227 0.000 1.412 1680 I HN 0.799 nan 8.210 nan 0.000 0.513 1681 T N 1.409 116.134 114.554 0.286 0.000 2.654 1681 T HA 0.328 4.679 4.350 0.002 0.000 0.289 1681 T C 0.737 175.653 174.700 0.361 0.000 1.062 1681 T CA -0.653 61.633 62.100 0.311 0.000 1.041 1681 T CB 1.150 70.094 68.868 0.127 0.000 1.417 1681 T HN 0.624 nan 8.240 nan 0.000 0.510 1682 E N 0.416 120.803 120.200 0.312 0.000 2.130 1682 E HA -0.181 4.170 4.350 0.002 0.000 0.196 1682 E C 1.824 178.521 176.600 0.161 0.000 0.998 1682 E CA 1.662 58.218 56.400 0.261 0.000 0.806 1682 E CB 0.053 29.867 29.700 0.189 0.000 0.738 1682 E HN 0.612 nan 8.360 nan 0.000 0.459 1683 E N 0.041 120.322 120.200 0.136 0.000 2.158 1683 E HA -0.044 4.307 4.350 0.002 0.000 0.191 1683 E C 0.805 177.478 176.600 0.120 0.000 0.982 1683 E CA 0.340 56.805 56.400 0.109 0.000 0.823 1683 E CB -0.765 28.990 29.700 0.093 0.000 0.766 1683 E HN 0.030 nan 8.360 nan 0.000 0.468 1684 T N 2.520 117.157 114.554 0.139 0.000 2.765 1684 T HA 0.009 4.360 4.350 0.002 0.000 0.275 1684 T C 1.296 176.077 174.700 0.134 0.000 1.007 1684 T CA 1.114 63.302 62.100 0.147 0.000 1.175 1684 T CB 0.413 69.372 68.868 0.152 0.000 0.993 1684 T HN 0.374 nan 8.240 nan 0.000 0.510 1685 T N 0.067 114.735 114.554 0.190 0.000 3.040 1685 T HA 0.114 4.466 4.350 0.002 0.000 0.252 1685 T C 0.357 175.120 174.700 0.104 0.000 1.064 1685 T CA 0.193 62.399 62.100 0.177 0.000 1.110 1685 T CB 0.046 69.091 68.868 0.296 0.000 0.921 1685 T HN 0.650 nan 8.240 nan 0.000 0.480 1686 H N -0.494 118.659 119.070 0.138 0.000 2.690 1686 H HA 0.737 5.294 4.556 0.002 0.000 0.368 1686 H C -1.380 174.024 175.328 0.127 0.000 1.150 1686 H CA -0.782 55.356 56.048 0.150 0.000 1.174 1686 H CB 2.293 32.158 29.762 0.171 0.000 1.684 1686 H HN 0.010 nan 8.280 nan 0.000 0.538 1687 V N 3.344 123.387 119.914 0.215 0.000 2.380 1687 V HA 0.205 4.326 4.120 0.002 0.000 0.286 1687 V C -0.606 175.595 176.094 0.178 0.000 1.015 1687 V CA -0.753 61.646 62.300 0.166 0.000 0.834 1687 V CB 1.518 33.401 31.823 0.101 0.000 1.009 1687 V HN 0.520 nan 8.190 nan 0.000 0.428 1688 V N 6.389 126.413 119.914 0.184 0.000 2.368 1688 V HA 0.403 4.524 4.120 0.002 0.000 0.266 1688 V C 0.287 176.464 176.094 0.140 0.000 1.045 1688 V CA -0.190 62.223 62.300 0.189 0.000 0.899 1688 V CB 1.066 33.013 31.823 0.206 0.000 1.006 1688 V HN 0.699 nan 8.190 nan 0.000 0.470 1689 M N 3.931 123.617 119.600 0.145 0.000 2.363 1689 M HA 0.439 4.920 4.480 0.002 0.000 0.343 1689 M C -0.116 176.239 176.300 0.092 0.000 1.165 1689 M CA -1.258 54.103 55.300 0.101 0.000 1.046 1689 M CB 1.261 33.926 32.600 0.108 0.000 1.648 1689 M HN 0.412 nan 8.290 nan 0.000 0.452 1690 K N 3.051 123.454 120.400 0.005 0.000 2.351 1690 K HA 0.139 4.460 4.320 0.002 0.000 0.287 1690 K C -0.189 176.430 176.600 0.032 0.000 1.068 1690 K CA 0.229 56.496 56.287 -0.033 0.000 0.998 1690 K CB -0.115 32.323 32.500 -0.103 0.000 0.968 1690 K HN 0.838 nan 8.250 nan 0.000 0.464 1691 T N 0.395 115.018 114.554 0.114 0.000 2.870 1691 T HA 0.498 4.850 4.350 0.002 0.000 0.277 1691 T C -0.030 174.794 174.700 0.207 0.000 1.000 1691 T CA -0.798 61.410 62.100 0.181 0.000 0.982 1691 T CB 0.970 70.050 68.868 0.353 0.000 1.249 1691 T HN 0.546 nan 8.240 nan 0.000 0.589 1692 D N -0.329 120.181 120.400 0.184 0.000 2.507 1692 D HA 0.518 5.160 4.640 0.002 0.000 0.280 1692 D C 1.760 178.160 176.300 0.167 0.000 1.219 1692 D CA -0.267 53.832 54.000 0.165 0.000 1.085 1692 D CB -0.066 40.768 40.800 0.057 0.000 1.134 1692 D HN 0.656 nan 8.370 nan 0.000 0.583 1693 A N -0.729 122.095 122.820 0.007 0.000 1.940 1693 A HA -0.195 4.126 4.320 0.002 0.000 0.219 1693 A C 1.616 178.868 177.584 -0.553 0.000 1.176 1693 A CA 1.425 53.312 52.037 -0.251 0.000 0.631 1693 A CB -0.773 18.104 19.000 -0.204 0.000 0.814 1693 A HN 0.639 nan 8.150 nan 0.000 0.446 1694 E N -1.318 118.648 120.200 -0.389 0.000 2.370 1694 E HA 0.263 4.614 4.350 0.002 0.000 0.194 1694 E C -0.812 175.604 176.600 -0.307 0.000 1.057 1694 E CA -0.524 55.596 56.400 -0.467 0.000 1.011 1694 E CB -0.121 29.458 29.700 -0.201 0.000 1.132 1694 E HN 0.481 nan 8.360 nan 0.000 0.450 1695 F N -1.439 118.574 119.950 0.106 0.000 3.084 1695 F HA -0.233 4.295 4.527 0.002 0.000 0.286 1695 F C 0.097 175.933 175.800 0.060 0.000 0.855 1695 F CA 0.098 58.175 58.000 0.129 0.000 1.091 1695 F CB -2.455 36.616 39.000 0.119 0.000 1.177 1695 F HN -0.115 nan 8.300 nan 0.000 0.542 1696 V N 0.824 120.814 119.914 0.127 0.000 2.461 1696 V HA 0.438 4.559 4.120 0.002 0.000 0.275 1696 V C 0.820 176.931 176.094 0.027 0.000 1.047 1696 V CA -0.574 61.753 62.300 0.045 0.000 0.955 1696 V CB 1.041 32.865 31.823 0.001 0.000 0.988 1696 V HN 0.568 nan 8.190 nan 0.000 0.471 1697 C N 3.369 122.641 119.300 -0.046 0.000 2.803 1697 C HA 0.765 5.227 4.460 0.002 0.000 0.389 1697 C C -0.032 174.828 174.990 -0.216 0.000 1.433 1697 C CA -0.908 58.043 59.018 -0.112 0.000 1.714 1697 C CB 1.354 29.006 27.740 -0.147 0.000 2.106 1697 C HN 0.841 nan 8.230 nan 0.000 0.480 1698 E N 0.185 120.241 120.200 -0.240 0.000 2.250 1698 E HA 0.364 4.715 4.350 0.002 0.000 0.269 1698 E C -0.555 175.743 176.600 -0.503 0.000 1.018 1698 E CA -0.474 55.768 56.400 -0.262 0.000 0.873 1698 E CB 0.822 30.438 29.700 -0.139 0.000 1.134 1698 E HN 0.496 nan 8.360 nan 0.000 0.403 1699 R N 1.524 121.775 120.500 -0.416 0.000 2.210 1699 R HA 0.177 4.519 4.340 0.002 0.000 0.338 1699 R C -0.068 176.080 176.300 -0.252 0.000 1.062 1699 R CA -0.054 55.750 56.100 -0.492 0.000 0.902 1699 R CB 0.409 30.599 30.300 -0.183 0.000 1.050 1699 R HN 0.542 nan 8.270 nan 0.000 0.461 1700 T N -0.893 113.517 114.554 -0.241 0.000 2.916 1700 T HA 0.184 4.536 4.350 0.002 0.000 0.292 1700 T C 0.838 175.548 174.700 0.017 0.000 1.064 1700 T CA -1.016 61.060 62.100 -0.040 0.000 1.011 1700 T CB 1.307 70.175 68.868 0.001 0.000 1.152 1700 T HN 0.307 nan 8.240 nan 0.000 0.510 1701 L N 1.245 122.573 121.223 0.174 0.000 2.013 1701 L HA -0.013 4.329 4.340 0.002 0.000 0.212 1701 L C 2.428 179.410 176.870 0.187 0.000 1.073 1701 L CA 1.887 56.891 54.840 0.273 0.000 0.753 1701 L CB -1.022 41.166 42.059 0.215 0.000 0.890 1701 L HN 0.759 nan 8.230 nan 0.000 0.432 1702 K N -1.578 118.900 120.400 0.131 0.000 2.103 1702 K HA -0.252 4.069 4.320 0.002 0.000 0.207 1702 K C 2.147 178.791 176.600 0.073 0.000 1.048 1702 K CA 1.828 58.179 56.287 0.108 0.000 0.930 1702 K CB -0.652 31.915 32.500 0.110 0.000 0.716 1702 K HN 0.411 nan 8.250 nan 0.000 0.444 1703 Y N 1.142 121.375 120.300 -0.112 0.000 2.081 1703 Y HA -0.277 4.274 4.550 0.002 0.000 0.280 1703 Y C 1.906 177.694 175.900 -0.187 0.000 1.163 1703 Y CA 1.587 59.562 58.100 -0.208 0.000 1.135 1703 Y CB -0.682 37.552 38.460 -0.377 0.000 0.970 1703 Y HN -0.058 nan 8.280 nan 0.000 0.498 1704 F N -0.327 119.582 119.950 -0.069 0.000 2.102 1704 F HA -0.227 4.302 4.527 0.002 0.000 0.298 1704 F C 2.309 177.973 175.800 -0.225 0.000 1.105 1704 F CA 1.148 59.030 58.000 -0.197 0.000 1.239 1704 F CB -0.566 38.391 39.000 -0.072 0.000 0.991 1704 F HN -0.003 nan 8.300 nan 0.000 0.474 1705 L N -0.182 121.056 121.223 0.024 0.000 2.265 1705 L HA -0.117 4.224 4.340 0.002 0.000 0.215 1705 L C 2.620 179.369 176.870 -0.202 0.000 1.117 1705 L CA 0.849 55.585 54.840 -0.173 0.000 0.782 1705 L CB -1.260 40.695 42.059 -0.173 0.000 0.914 1705 L HN 0.252 nan 8.230 nan 0.000 0.441 1706 G N 0.822 109.535 108.800 -0.144 0.000 2.524 1706 G HA2 -0.229 3.732 3.960 0.002 0.000 0.215 1706 G HA3 -0.229 3.732 3.960 0.002 0.000 0.215 1706 G C 1.509 176.264 174.900 -0.242 0.000 1.239 1706 G CA 0.676 45.679 45.100 -0.162 0.000 0.798 1706 G HN 0.231 nan 8.290 nan 0.000 0.557 1707 I N 1.824 122.215 120.570 -0.299 0.000 2.151 1707 I HA -0.233 3.939 4.170 0.002 0.000 0.243 1707 I C 3.287 179.229 176.117 -0.292 0.000 1.080 1707 I CA 1.239 62.342 61.300 -0.328 0.000 1.339 1707 I CB -0.231 37.576 38.000 -0.322 0.000 1.039 1707 I HN 0.240 nan 8.210 nan 0.000 0.409 1708 A N 0.459 123.149 122.820 -0.216 0.000 1.978 1708 A HA -0.155 4.166 4.320 0.002 0.000 0.220 1708 A C 2.310 179.750 177.584 -0.240 0.000 1.170 1708 A CA 2.020 53.941 52.037 -0.194 0.000 0.636 1708 A CB -1.240 17.615 19.000 -0.242 0.000 0.810 1708 A HN 0.512 nan 8.150 nan 0.000 0.448 1709 G N -2.266 106.370 108.800 -0.273 0.000 2.986 1709 G HA2 0.374 4.335 3.960 0.002 0.000 0.213 1709 G HA3 0.374 4.335 3.960 0.002 0.000 0.213 1709 G C 1.103 175.862 174.900 -0.236 0.000 1.156 1709 G CA 0.488 45.445 45.100 -0.238 0.000 0.763 1709 G HN 1.606 nan 8.290 nan 0.000 0.547 1710 G N 0.713 109.326 108.800 -0.311 0.000 2.221 1710 G HA2 -0.279 3.682 3.960 0.002 0.000 0.265 1710 G HA3 -0.279 3.682 3.960 0.002 0.000 0.265 1710 G C 0.569 175.240 174.900 -0.382 0.000 1.041 1710 G CA 0.393 45.263 45.100 -0.383 0.000 0.807 1710 G HN 0.502 nan 8.290 nan 0.000 0.502 1711 K N -1.341 118.870 120.400 -0.314 0.000 2.140 1711 K HA 0.284 4.606 4.320 0.002 0.000 0.237 1711 K C 0.262 176.626 176.600 -0.392 0.000 1.045 1711 K CA -0.583 55.538 56.287 -0.276 0.000 0.896 1711 K CB 0.575 32.992 32.500 -0.138 0.000 1.122 1711 K HN 0.216 nan 8.250 nan 0.000 0.503 1712 W N 0.671 121.741 121.300 -0.383 0.000 2.345 1712 W HA 0.187 4.848 4.660 0.002 0.000 0.308 1712 W C -0.302 176.066 176.519 -0.252 0.000 1.273 1712 W CA -0.485 56.612 57.345 -0.412 0.000 1.243 1712 W CB 0.836 29.880 29.460 -0.692 0.000 1.260 1712 W HN 0.007 nan 8.180 nan 0.000 0.509 1713 V N 6.930 126.867 119.914 0.038 0.000 2.294 1713 V HA 0.294 4.415 4.120 0.002 0.000 0.272 1713 V C -0.183 175.976 176.094 0.108 0.000 1.027 1713 V CA -0.856 61.481 62.300 0.061 0.000 0.823 1713 V CB 0.366 32.187 31.823 -0.004 0.000 1.030 1713 V HN 0.321 nan 8.190 nan 0.000 0.457 1714 V N 2.462 122.440 119.914 0.107 0.000 2.680 1714 V HA 0.743 4.865 4.120 0.002 0.000 0.309 1714 V C 0.132 176.303 176.094 0.129 0.000 1.052 1714 V CA -0.427 61.904 62.300 0.052 0.000 0.908 1714 V CB 2.087 33.829 31.823 -0.135 0.000 1.001 1714 V HN 0.657 nan 8.190 nan 0.000 0.431 1715 S N 2.856 118.644 115.700 0.145 0.000 2.573 1715 S HA 0.123 4.594 4.470 0.002 0.000 0.277 1715 S C 0.693 175.437 174.600 0.240 0.000 1.346 1715 S CA 0.508 58.877 58.200 0.281 0.000 1.034 1715 S CB 0.017 63.557 63.200 0.568 0.000 0.879 1715 S HN 1.078 nan 8.310 nan 0.000 0.528 1716 Y N 3.854 124.161 120.300 0.011 0.000 2.365 1716 Y HA -0.180 4.371 4.550 0.002 0.000 0.287 1716 Y C 1.195 176.964 175.900 -0.219 0.000 1.162 1716 Y CA 1.588 59.599 58.100 -0.149 0.000 1.260 1716 Y CB -0.265 38.041 38.460 -0.255 0.000 0.976 1716 Y HN 0.802 nan 8.280 nan 0.000 0.548 1717 F N -1.659 118.269 119.950 -0.037 0.000 2.546 1717 F HA -0.186 4.342 4.527 0.002 0.000 0.298 1717 F C 1.927 177.356 175.800 -0.619 0.000 1.120 1717 F CA 0.678 58.587 58.000 -0.153 0.000 1.456 1717 F CB -0.443 38.756 39.000 0.332 0.000 1.088 1717 F HN 0.290 nan 8.300 nan 0.000 0.572 1718 W N 0.621 121.461 121.300 -0.766 0.000 2.355 1718 W HA -0.170 4.491 4.660 0.002 0.000 0.309 1718 W C 2.004 177.927 176.519 -0.994 0.000 1.206 1718 W CA 1.546 58.162 57.345 -1.214 0.000 1.284 1718 W CB -0.860 28.215 29.460 -0.641 0.000 1.145 1718 W HN -0.207 nan 8.180 nan 0.000 0.502 1719 V N 1.192 120.492 119.914 -1.023 0.000 2.216 1719 V HA -0.369 3.752 4.120 0.002 0.000 0.243 1719 V C 2.685 178.179 176.094 -1.000 0.000 1.044 1719 V CA 3.397 64.822 62.300 -1.459 0.000 0.995 1719 V CB -1.773 29.388 31.823 -1.104 0.000 0.633 1719 V HN 0.382 nan 8.190 nan 0.000 0.446 1720 T N -1.450 112.619 114.554 -0.808 0.000 2.699 1720 T HA -0.369 3.982 4.350 0.002 0.000 0.268 1720 T C 1.805 176.318 174.700 -0.313 0.000 1.036 1720 T CA 2.172 63.977 62.100 -0.491 0.000 1.147 1720 T CB -0.445 68.169 68.868 -0.423 0.000 0.862 1720 T HN 0.390 nan 8.240 nan 0.000 0.446 1721 Q N 1.028 120.638 119.800 -0.317 0.000 2.084 1721 Q HA -0.009 4.332 4.340 0.002 0.000 0.202 1721 Q C 2.628 178.513 176.000 -0.192 0.000 0.978 1721 Q CA 1.805 57.506 55.803 -0.170 0.000 0.844 1721 Q CB -0.599 28.077 28.738 -0.104 0.000 0.898 1721 Q HN 0.592 nan 8.270 nan 0.000 0.426 1722 S N -0.199 115.280 115.700 -0.368 0.000 2.368 1722 S HA -0.119 4.353 4.470 0.002 0.000 0.225 1722 S C 1.802 176.346 174.600 -0.093 0.000 1.030 1722 S CA 1.226 59.279 58.200 -0.244 0.000 0.999 1722 S CB -0.292 62.669 63.200 -0.400 0.000 0.844 1722 S HN 0.371 nan 8.310 nan 0.000 0.459 1723 I N 1.469 121.952 120.570 -0.145 0.000 2.142 1723 I HA -0.223 3.948 4.170 0.002 0.000 0.240 1723 I C 2.506 178.594 176.117 -0.048 0.000 1.078 1723 I CA 1.314 62.581 61.300 -0.055 0.000 1.343 1723 I CB -0.258 37.688 38.000 -0.089 0.000 1.046 1723 I HN 0.251 nan 8.210 nan 0.000 0.405 1724 K N 1.192 121.551 120.400 -0.069 0.000 2.211 1724 K HA -0.184 4.137 4.320 0.002 0.000 0.204 1724 K C 0.860 177.450 176.600 -0.016 0.000 1.047 1724 K CA 1.585 57.851 56.287 -0.035 0.000 0.935 1724 K CB 0.052 32.535 32.500 -0.029 0.000 0.728 1724 K HN 0.399 nan 8.250 nan 0.000 0.452 1725 E N 0.393 120.584 120.200 -0.015 0.000 2.685 1725 E HA 0.133 4.484 4.350 0.002 0.000 0.208 1725 E C -0.944 175.661 176.600 0.009 0.000 0.996 1725 E CA -0.285 56.117 56.400 0.004 0.000 1.054 1725 E CB 0.526 30.237 29.700 0.019 0.000 1.075 1725 E HN 0.199 nan 8.360 nan 0.000 0.460 1726 R N 1.516 122.018 120.500 0.004 0.000 3.266 1726 R HA -0.209 4.132 4.340 0.002 0.000 0.245 1726 R C -0.342 175.980 176.300 0.037 0.000 0.941 1726 R CA 0.713 56.818 56.100 0.007 0.000 0.638 1726 R CB -1.201 29.093 30.300 -0.009 0.000 1.019 1726 R HN 0.007 nan 8.270 nan 0.000 0.462 1727 K N -0.588 119.857 120.400 0.076 0.000 2.931 1727 K HA 0.176 4.498 4.320 0.002 0.000 0.292 1727 K C -1.063 175.553 176.600 0.026 0.000 1.077 1727 K CA -0.790 55.563 56.287 0.109 0.000 0.829 1727 K CB 0.580 33.115 32.500 0.058 0.000 1.488 1727 K HN 0.141 nan 8.250 nan 0.000 0.358 1728 M N 3.447 122.976 119.600 -0.118 0.000 2.151 1728 M HA 0.302 4.783 4.480 0.002 0.000 0.349 1728 M C -0.562 175.745 176.300 0.011 0.000 1.284 1728 M CA -0.488 54.668 55.300 -0.240 0.000 1.173 1728 M CB 0.025 32.250 32.600 -0.625 0.000 1.469 1728 M HN 0.454 nan 8.290 nan 0.000 0.439 1729 L N 3.214 124.499 121.223 0.103 0.000 2.468 1729 L HA 0.149 4.490 4.340 0.002 0.000 0.253 1729 L C 0.505 177.650 176.870 0.459 0.000 1.237 1729 L CA -0.389 54.625 54.840 0.290 0.000 0.823 1729 L CB 0.087 42.384 42.059 0.397 0.000 1.124 1729 L HN 0.648 nan 8.230 nan 0.000 0.504 1730 N N 0.095 118.965 118.700 0.284 0.000 2.470 1730 N HA 0.029 4.770 4.740 0.002 0.000 0.268 1730 N C 0.546 175.974 175.510 -0.138 0.000 1.136 1730 N CA -0.036 53.057 53.050 0.072 0.000 0.961 1730 N CB 1.017 39.513 38.487 0.016 0.000 1.067 1730 N HN 0.434 nan 8.380 nan 0.000 0.468 1731 E N 1.186 120.976 120.200 -0.683 0.000 2.065 1731 E HA -0.286 4.065 4.350 0.002 0.000 0.201 1731 E C 1.056 177.146 176.600 -0.850 0.000 1.016 1731 E CA 1.674 57.298 56.400 -1.293 0.000 0.818 1731 E CB -0.313 27.968 29.700 -2.365 0.000 0.749 1731 E HN 0.604 nan 8.360 nan 0.000 0.453 1732 H N 0.174 118.759 119.070 -0.807 0.000 2.375 1732 H HA -0.187 4.370 4.556 0.002 0.000 0.289 1732 H C 1.266 176.518 175.328 -0.126 0.000 1.121 1732 H CA 2.001 57.950 56.048 -0.165 0.000 1.207 1732 H CB -0.038 29.699 29.762 -0.041 0.000 1.355 1732 H HN 0.195 nan 8.280 nan 0.000 0.486 1733 D N -1.310 119.040 120.400 -0.084 0.000 2.333 1733 D HA -0.014 4.627 4.640 0.002 0.000 0.208 1733 D C 0.553 176.526 176.300 -0.544 0.000 0.984 1733 D CA 0.542 54.395 54.000 -0.246 0.000 0.873 1733 D CB 0.150 40.785 40.800 -0.276 0.000 0.935 1733 D HN 0.372 nan 8.370 nan 0.000 0.521 1734 F N 0.894 120.638 119.950 -0.343 0.000 2.654 1734 F HA 0.189 4.717 4.527 0.002 0.000 0.303 1734 F C 0.951 176.342 175.800 -0.682 0.000 1.099 1734 F CA -0.596 57.050 58.000 -0.590 0.000 1.270 1734 F CB 0.447 39.287 39.000 -0.266 0.000 1.024 1734 F HN -0.273 nan 8.300 nan 0.000 0.548 1735 E N 1.486 121.510 120.200 -0.292 0.000 2.418 1735 E HA 0.104 4.455 4.350 0.002 0.000 0.261 1735 E C -0.123 176.393 176.600 -0.140 0.000 1.070 1735 E CA -0.278 56.055 56.400 -0.111 0.000 0.931 1735 E CB 1.231 30.960 29.700 0.048 0.000 0.954 1735 E HN 0.052 nan 8.360 nan 0.000 0.439 1736 V N 5.382 125.305 119.914 0.015 0.000 2.455 1736 V HA 0.156 4.277 4.120 0.002 0.000 0.273 1736 V C 0.867 177.018 176.094 0.095 0.000 1.045 1736 V CA 0.000 62.373 62.300 0.122 0.000 0.976 1736 V CB 0.897 32.829 31.823 0.182 0.000 0.993 1736 V HN 0.794 nan 8.190 nan 0.000 0.475 1737 R N 4.631 125.198 120.500 0.112 0.000 2.115 1737 R HA 0.306 4.647 4.340 0.002 0.000 0.230 1737 R C 1.048 177.231 176.300 -0.195 0.000 1.111 1737 R CA 0.992 57.100 56.100 0.014 0.000 0.976 1737 R CB -0.040 30.293 30.300 0.054 0.000 0.870 1737 R HN 0.957 nan 8.270 nan 0.000 0.445 1738 G N 0.092 108.763 108.800 -0.215 0.000 2.364 1738 G HA2 0.236 4.198 3.960 0.002 0.000 0.286 1738 G HA3 0.236 4.198 3.960 0.002 0.000 0.286 1738 G C -1.979 172.831 174.900 -0.150 0.000 1.241 1738 G CA -0.363 44.401 45.100 -0.560 0.000 0.887 1738 G HN 0.249 nan 8.290 nan 0.000 0.484 1739 D N -2.839 117.519 120.400 -0.070 0.000 2.664 1739 D HA 0.433 5.075 4.640 0.002 0.000 0.292 1739 D C 0.773 177.072 176.300 -0.001 0.000 1.214 1739 D CA 0.037 54.006 54.000 -0.053 0.000 0.932 1739 D CB 1.399 42.138 40.800 -0.102 0.000 1.420 1739 D HN 1.121 nan 8.370 nan 0.000 0.471 1740 V N -1.414 118.485 119.914 -0.026 0.000 3.592 1740 V HA 0.170 4.292 4.120 0.002 0.000 0.272 1740 V C 0.495 176.613 176.094 0.041 0.000 1.228 1740 V CA 0.529 62.832 62.300 0.004 0.000 1.173 1740 V CB -0.676 31.140 31.823 -0.012 0.000 0.873 1740 V HN 0.503 nan 8.190 nan 0.000 0.476 1741 V N -0.257 119.703 119.914 0.076 0.000 3.159 1741 V HA 0.237 4.359 4.120 0.002 0.000 0.234 1741 V C 1.668 177.849 176.094 0.145 0.000 1.313 1741 V CA 0.753 63.118 62.300 0.107 0.000 1.271 1741 V CB 0.098 31.995 31.823 0.123 0.000 1.053 1741 V HN 0.497 nan 8.190 nan 0.000 0.476 1742 N N 0.926 119.751 118.700 0.208 0.000 2.280 1742 N HA 0.346 5.087 4.740 0.002 0.000 0.192 1742 N C 0.701 176.431 175.510 0.367 0.000 1.109 1742 N CA 1.131 54.340 53.050 0.265 0.000 0.855 1742 N CB 1.345 39.981 38.487 0.248 0.000 0.974 1742 N HN 0.563 nan 8.380 nan 0.000 0.482 1743 G N 0.724 109.662 108.800 0.230 0.000 2.640 1743 G HA2 -0.156 3.806 3.960 0.002 0.000 0.686 1743 G HA3 -0.156 3.806 3.960 0.002 0.000 0.686 1743 G C 0.219 175.122 174.900 0.005 0.000 1.229 1743 G CA -0.797 44.386 45.100 0.138 0.000 0.796 1743 G HN 0.177 nan 8.290 nan 0.000 0.654 1744 R N 0.201 120.694 120.500 -0.013 0.000 2.189 1744 R HA 0.033 4.374 4.340 0.002 0.000 0.218 1744 R C 0.353 176.601 176.300 -0.086 0.000 1.074 1744 R CA 0.974 57.043 56.100 -0.052 0.000 0.991 1744 R CB 0.062 30.350 30.300 -0.020 0.000 0.883 1744 R HN 0.320 nan 8.270 nan 0.000 0.457 1745 N N 0.363 119.027 118.700 -0.060 0.000 2.762 1745 N HA 0.055 4.796 4.740 0.002 0.000 0.252 1745 N C -0.693 174.831 175.510 0.024 0.000 1.269 1745 N CA -0.110 52.919 53.050 -0.036 0.000 0.799 1745 N CB 1.176 39.667 38.487 0.008 0.000 1.173 1745 N HN 0.354 nan 8.380 nan 0.000 0.516 1746 H N -0.664 118.441 119.070 0.059 0.000 3.241 1746 H HA 0.212 4.769 4.556 0.002 0.000 0.260 1746 H C -0.062 175.290 175.328 0.039 0.000 1.084 1746 H CA 0.093 56.172 56.048 0.052 0.000 1.203 1746 H CB 0.422 30.223 29.762 0.064 0.000 1.524 1746 H HN -0.023 nan 8.280 nan 0.000 0.521 1747 Q N 0.550 120.447 119.800 0.162 0.000 2.494 1747 Q HA -0.174 4.167 4.340 0.002 0.000 0.272 1747 Q C 1.475 177.566 176.000 0.152 0.000 1.145 1747 Q CA 0.884 56.756 55.803 0.116 0.000 0.943 1747 Q CB -2.530 26.243 28.738 0.059 0.000 1.338 1747 Q HN 0.759 nan 8.270 nan 0.000 0.492 1748 G N 1.641 110.656 108.800 0.358 0.000 2.672 1748 G HA2 -0.244 3.718 3.960 0.002 0.000 0.218 1748 G HA3 -0.244 3.718 3.960 0.002 0.000 0.218 1748 G C -0.932 173.923 174.900 -0.075 0.000 1.238 1748 G CA 1.394 46.577 45.100 0.138 0.000 0.791 1748 G HN 0.430 nan 8.290 nan 0.000 0.606 1749 P HA -0.099 nan 4.420 nan 0.000 0.217 1749 P C 1.747 178.842 177.300 -0.343 0.000 1.151 1749 P CA 1.677 64.622 63.100 -0.258 0.000 0.849 1749 P CB -0.061 31.533 31.700 -0.176 0.000 0.787 1750 K N -0.045 120.208 120.400 -0.245 0.000 1.977 1750 K HA -0.213 4.108 4.320 0.002 0.000 0.218 1750 K C 2.195 178.621 176.600 -0.289 0.000 1.051 1750 K CA 1.864 57.993 56.287 -0.264 0.000 0.953 1750 K CB -0.316 32.100 32.500 -0.140 0.000 0.727 1750 K HN -0.089 nan 8.250 nan 0.000 0.445 1751 R N 0.076 120.450 120.500 -0.211 0.000 2.162 1751 R HA -0.263 4.078 4.340 0.002 0.000 0.245 1751 R C 2.434 178.487 176.300 -0.413 0.000 1.129 1751 R CA 1.740 57.715 56.100 -0.208 0.000 0.940 1751 R CB -0.874 29.383 30.300 -0.071 0.000 0.875 1751 R HN 0.353 nan 8.270 nan 0.000 0.437 1752 A N 1.804 124.205 122.820 -0.698 0.000 1.869 1752 A HA -0.246 4.075 4.320 0.002 0.000 0.218 1752 A C 2.144 179.359 177.584 -0.614 0.000 1.203 1752 A CA 1.949 53.373 52.037 -1.022 0.000 0.638 1752 A CB -0.702 17.704 19.000 -0.991 0.000 0.831 1752 A HN 0.344 nan 8.150 nan 0.000 0.450 1753 R N 0.065 120.235 120.500 -0.551 0.000 2.244 1753 R HA -0.179 4.162 4.340 0.002 0.000 0.252 1753 R C 0.273 176.358 176.300 -0.359 0.000 1.177 1753 R CA 1.592 57.387 56.100 -0.508 0.000 1.004 1753 R CB -0.363 29.530 30.300 -0.679 0.000 0.873 1753 R HN 0.720 nan 8.270 nan 0.000 0.469 1754 E N -0.759 119.255 120.200 -0.310 0.000 2.989 1754 E HA 0.168 4.519 4.350 0.002 0.000 0.207 1754 E C -0.301 176.211 176.600 -0.147 0.000 0.989 1754 E CA -0.183 56.099 56.400 -0.196 0.000 1.186 1754 E CB 1.308 30.915 29.700 -0.156 0.000 1.141 1754 E HN 0.028 nan 8.360 nan 0.000 0.454 1755 S N 0.313 115.915 115.700 -0.163 0.000 2.911 1755 S HA -0.010 4.461 4.470 0.002 0.000 0.261 1755 S C 1.141 175.719 174.600 -0.036 0.000 1.021 1755 S CA -0.358 57.805 58.200 -0.062 0.000 1.222 1755 S CB 0.422 63.645 63.200 0.038 0.000 1.171 1755 S HN 0.109 nan 8.310 nan 0.000 0.669 1756 Q N 1.862 121.609 119.800 -0.088 0.000 2.561 1756 Q HA -0.093 4.249 4.340 0.002 0.000 0.217 1756 Q C 0.734 176.716 176.000 -0.031 0.000 0.980 1756 Q CA 0.992 56.756 55.803 -0.065 0.000 0.927 1756 Q CB -0.460 28.223 28.738 -0.092 0.000 0.980 1756 Q HN 0.741 nan 8.270 nan 0.000 0.525 1757 D N -0.159 120.227 120.400 -0.023 0.000 2.392 1757 D HA -0.032 4.609 4.640 0.002 0.000 0.206 1757 D C 0.297 176.596 176.300 -0.002 0.000 1.046 1757 D CA 0.087 54.080 54.000 -0.012 0.000 0.865 1757 D CB 0.131 40.923 40.800 -0.014 0.000 0.969 1757 D HN 0.236 nan 8.370 nan 0.000 0.509 1758 R N 0.383 120.885 120.500 0.003 0.000 2.625 1758 R HA 0.410 4.751 4.340 0.002 0.000 0.286 1758 R C -0.933 175.369 176.300 0.003 0.000 1.406 1758 R CA -0.738 55.364 56.100 0.003 0.000 1.052 1758 R CB 1.192 31.492 30.300 -0.000 0.000 1.203 1758 R HN -0.272 nan 8.270 nan 0.000 0.502 1759 K N 3.744 124.137 120.400 -0.012 0.000 2.172 1759 K HA 0.208 4.529 4.320 0.002 0.000 0.276 1759 K C 1.375 177.857 176.600 -0.197 0.000 1.013 1759 K CA -0.645 55.607 56.287 -0.059 0.000 0.913 1759 K CB 1.775 34.257 32.500 -0.031 0.000 1.055 1759 K HN 0.666 nan 8.250 nan 0.000 0.461 1760 I N -1.889 118.374 120.570 -0.511 0.000 2.479 1760 I HA -0.230 3.942 4.170 0.002 0.000 0.258 1760 I C 0.362 176.315 176.117 -0.273 0.000 1.165 1760 I CA 1.558 62.494 61.300 -0.607 0.000 1.422 1760 I CB -0.305 37.020 38.000 -1.125 0.000 1.087 1760 I HN 0.328 nan 8.210 nan 0.000 0.441 1761 F N 2.442 122.312 119.950 -0.132 0.000 2.772 1761 F HA 0.399 4.927 4.527 0.002 0.000 0.302 1761 F C 0.790 176.589 175.800 -0.001 0.000 1.136 1761 F CA -1.538 56.438 58.000 -0.040 0.000 1.322 1761 F CB -0.757 38.223 39.000 -0.033 0.000 0.967 1761 F HN -0.093 nan 8.300 nan 0.000 0.513 1762 R N 0.152 120.733 120.500 0.135 0.000 2.566 1762 R HA 0.192 4.534 4.340 0.002 0.000 0.273 1762 R C 1.378 177.751 176.300 0.121 0.000 0.981 1762 R CA 0.894 57.053 56.100 0.099 0.000 1.091 1762 R CB -0.287 30.045 30.300 0.053 0.000 0.924 1762 R HN 0.495 nan 8.270 nan 0.000 0.411 1763 G N 2.565 111.435 108.800 0.116 0.000 2.305 1763 G HA2 -0.280 3.682 3.960 0.002 0.000 0.287 1763 G HA3 -0.280 3.682 3.960 0.002 0.000 0.287 1763 G C -0.104 174.894 174.900 0.162 0.000 1.036 1763 G CA 0.029 45.211 45.100 0.137 0.000 0.887 1763 G HN 0.433 nan 8.290 nan 0.000 0.505 1764 L N -0.807 120.499 121.223 0.138 0.000 2.365 1764 L HA 0.581 4.922 4.340 0.002 0.000 0.273 1764 L C 0.119 177.046 176.870 0.095 0.000 1.000 1764 L CA -0.815 54.089 54.840 0.108 0.000 0.819 1764 L CB 2.068 44.175 42.059 0.079 0.000 1.284 1764 L HN 0.116 nan 8.230 nan 0.000 0.418 1765 E N 3.469 123.725 120.200 0.093 0.000 2.113 1765 E HA 0.505 4.856 4.350 0.002 0.000 0.273 1765 E C -1.034 175.698 176.600 0.219 0.000 0.924 1765 E CA -0.341 56.158 56.400 0.165 0.000 0.764 1765 E CB 1.975 31.821 29.700 0.244 0.000 1.104 1765 E HN 0.393 nan 8.360 nan 0.000 0.406 1766 I N 2.585 123.262 120.570 0.178 0.000 2.412 1766 I HA 0.247 4.418 4.170 0.002 0.000 0.296 1766 I C -0.484 175.746 176.117 0.188 0.000 0.987 1766 I CA -0.813 60.588 61.300 0.167 0.000 1.180 1766 I CB 1.521 39.547 38.000 0.043 0.000 1.340 1766 I HN 0.518 nan 8.210 nan 0.000 0.455 1767 C N 7.244 126.688 119.300 0.240 0.000 2.291 1767 C HA 0.463 4.924 4.460 0.002 0.000 0.322 1767 C C 0.300 175.406 174.990 0.193 0.000 1.205 1767 C CA -0.729 58.353 59.018 0.108 0.000 1.495 1767 C CB -0.974 26.707 27.740 -0.099 0.000 2.127 1767 C HN 0.867 nan 8.230 nan 0.000 0.452 1768 C N 6.215 125.617 119.300 0.170 0.000 2.610 1768 C HA 0.210 4.671 4.460 0.002 0.000 0.382 1768 C C -0.193 175.069 174.990 0.455 0.000 1.287 1768 C CA -0.076 59.101 59.018 0.266 0.000 1.640 1768 C CB -2.063 25.683 27.740 0.011 0.000 2.335 1768 C HN 0.825 nan 8.230 nan 0.000 0.577 1769 Y N 3.046 123.580 120.300 0.389 0.000 2.335 1769 Y HA 0.640 5.192 4.550 0.002 0.000 0.338 1769 Y C 0.529 176.604 175.900 0.292 0.000 0.977 1769 Y CA 0.869 59.145 58.100 0.294 0.000 1.114 1769 Y CB 0.856 39.459 38.460 0.239 0.000 1.182 1769 Y HN 1.066 nan 8.280 nan 0.000 0.463 1770 G N 5.460 114.071 108.800 -0.314 0.000 2.698 1770 G HA2 -0.156 3.805 3.960 0.002 0.000 0.225 1770 G HA3 -0.156 3.805 3.960 0.002 0.000 0.225 1770 G C -3.096 171.534 174.900 -0.450 0.000 1.345 1770 G CA -0.978 43.763 45.100 -0.599 0.000 0.871 1770 G HN 0.608 nan 8.290 nan 0.000 0.540 1771 P HA 0.685 nan 4.420 nan 0.000 0.279 1771 P C -0.578 176.418 177.300 -0.507 0.000 1.239 1771 P CA -0.152 62.687 63.100 -0.436 0.000 0.789 1771 P CB 0.420 31.818 31.700 -0.504 0.000 0.933 1772 F N -0.471 119.434 119.950 -0.076 0.000 2.631 1772 F HA 0.674 5.202 4.527 0.002 0.000 0.328 1772 F C 0.710 176.509 175.800 -0.002 0.000 1.067 1772 F CA -0.299 57.694 58.000 -0.011 0.000 0.969 1772 F CB 1.693 40.700 39.000 0.012 0.000 1.332 1772 F HN 0.219 nan 8.300 nan 0.000 0.490 1773 T N -2.855 111.836 114.554 0.228 0.000 2.906 1773 T HA 0.390 4.742 4.350 0.002 0.000 0.295 1773 T C -0.196 174.588 174.700 0.139 0.000 1.075 1773 T CA -0.609 61.574 62.100 0.138 0.000 1.005 1773 T CB 1.638 70.563 68.868 0.095 0.000 1.136 1773 T HN 0.748 nan 8.240 nan 0.000 0.498 1774 N N -0.714 118.050 118.700 0.106 0.000 2.809 1774 N HA -0.200 4.541 4.740 0.002 0.000 0.244 1774 N C -0.342 175.235 175.510 0.112 0.000 1.018 1774 N CA 1.400 54.512 53.050 0.102 0.000 0.917 1774 N CB -0.863 37.689 38.487 0.109 0.000 1.130 1774 N HN 0.834 nan 8.380 nan 0.000 0.591 1775 M N 0.117 119.787 119.600 0.115 0.000 2.164 1775 M HA 0.329 4.810 4.480 0.002 0.000 0.260 1775 M C -2.863 173.477 176.300 0.067 0.000 0.974 1775 M CA -1.542 53.815 55.300 0.095 0.000 1.020 1775 M CB 1.686 34.340 32.600 0.089 0.000 1.903 1775 M HN -0.284 nan 8.290 nan 0.000 0.469 1776 P HA 0.170 nan 4.420 nan 0.000 0.268 1776 P C 0.272 177.558 177.300 -0.024 0.000 1.205 1776 P CA -0.030 63.091 63.100 0.035 0.000 0.771 1776 P CB 0.705 32.429 31.700 0.040 0.000 0.858 1777 T N 0.970 115.496 114.554 -0.047 0.000 2.665 1777 T HA -0.189 4.162 4.350 0.002 0.000 0.268 1777 T C 1.242 175.886 174.700 -0.093 0.000 1.035 1777 T CA 2.025 64.032 62.100 -0.155 0.000 1.151 1777 T CB -0.831 68.002 68.868 -0.059 0.000 0.862 1777 T HN 0.633 nan 8.240 nan 0.000 0.438 1778 D N 0.956 121.343 120.400 -0.021 0.000 2.221 1778 D HA -0.179 4.462 4.640 0.002 0.000 0.204 1778 D C 1.908 178.253 176.300 0.075 0.000 0.982 1778 D CA 0.817 54.824 54.000 0.013 0.000 0.857 1778 D CB -0.213 40.588 40.800 0.001 0.000 0.934 1778 D HN 0.345 nan 8.370 nan 0.000 0.475 1779 Q N 0.402 120.250 119.800 0.079 0.000 2.049 1779 Q HA -0.045 4.296 4.340 0.002 0.000 0.198 1779 Q C 2.539 178.604 176.000 0.107 0.000 0.971 1779 Q CA 0.336 56.243 55.803 0.173 0.000 0.833 1779 Q CB -0.692 28.139 28.738 0.155 0.000 0.896 1779 Q HN 0.312 nan 8.270 nan 0.000 0.434 1780 L N 1.689 122.892 121.223 -0.032 0.000 2.043 1780 L HA -0.206 4.136 4.340 0.002 0.000 0.212 1780 L C 1.990 178.830 176.870 -0.050 0.000 1.075 1780 L CA 1.878 56.649 54.840 -0.115 0.000 0.752 1780 L CB -0.424 41.449 42.059 -0.309 0.000 0.891 1780 L HN 0.194 nan 8.230 nan 0.000 0.432 1781 E N -1.644 118.546 120.200 -0.017 0.000 2.051 1781 E HA -0.284 4.067 4.350 0.002 0.000 0.192 1781 E C 1.829 178.522 176.600 0.154 0.000 0.991 1781 E CA 1.441 57.868 56.400 0.046 0.000 0.799 1781 E CB -0.480 29.243 29.700 0.039 0.000 0.748 1781 E HN 0.656 nan 8.360 nan 0.000 0.449 1782 W N 1.598 122.886 121.300 -0.020 0.000 2.335 1782 W HA -0.210 4.451 4.660 0.002 0.000 0.311 1782 W C 2.083 178.609 176.519 0.011 0.000 1.213 1782 W CA 1.455 58.800 57.345 0.001 0.000 1.274 1782 W CB -0.646 28.816 29.460 0.003 0.000 1.148 1782 W HN 0.012 nan 8.180 nan 0.000 0.498 1783 M N 0.320 119.906 119.600 -0.023 0.000 2.255 1783 M HA -0.300 4.181 4.480 0.002 0.000 0.260 1783 M C 2.256 178.511 176.300 -0.075 0.000 1.069 1783 M CA 3.581 58.780 55.300 -0.169 0.000 1.089 1783 M CB -1.049 31.481 32.600 -0.117 0.000 1.269 1783 M HN -0.015 nan 8.290 nan 0.000 0.434 1784 V N -1.017 118.915 119.914 0.031 0.000 2.453 1784 V HA -0.296 3.825 4.120 0.002 0.000 0.252 1784 V C 1.833 178.026 176.094 0.165 0.000 1.068 1784 V CA 2.113 64.510 62.300 0.163 0.000 1.070 1784 V CB -1.357 30.514 31.823 0.080 0.000 0.664 1784 V HN 0.645 nan 8.190 nan 0.000 0.461 1785 Q N 0.230 120.097 119.800 0.112 0.000 2.084 1785 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 1785 Q C 2.347 178.385 176.000 0.064 0.000 0.978 1785 Q CA 2.014 57.889 55.803 0.120 0.000 0.844 1785 Q CB -0.372 28.470 28.738 0.173 0.000 0.898 1785 Q HN 0.641 nan 8.270 nan 0.000 0.426 1786 L N -0.210 120.987 121.223 -0.044 0.000 2.187 1786 L HA -0.215 4.127 4.340 0.002 0.000 0.213 1786 L C 2.030 178.859 176.870 -0.069 0.000 1.100 1786 L CA 0.573 55.344 54.840 -0.116 0.000 0.765 1786 L CB -0.250 41.612 42.059 -0.328 0.000 0.904 1786 L HN 0.338 nan 8.230 nan 0.000 0.437 1787 C N -0.251 119.022 119.300 -0.045 0.000 2.697 1787 C HA 0.368 4.830 4.460 0.002 0.000 0.267 1787 C C 1.817 176.795 174.990 -0.020 0.000 1.278 1787 C CA 0.300 59.244 59.018 -0.122 0.000 1.708 1787 C CB -0.890 26.595 27.740 -0.425 0.000 1.860 1787 C HN 0.821 nan 8.230 nan 0.000 0.589 1788 G N 0.300 109.148 108.800 0.080 0.000 2.195 1788 G HA2 -0.033 3.929 3.960 0.002 0.000 0.224 1788 G HA3 -0.033 3.929 3.960 0.002 0.000 0.224 1788 G C 0.290 175.287 174.900 0.162 0.000 0.990 1788 G CA 0.170 45.331 45.100 0.102 0.000 0.639 1788 G HN 0.820 nan 8.290 nan 0.000 0.514 1789 A N -0.089 122.877 122.820 0.242 0.000 2.346 1789 A HA 0.744 5.065 4.320 0.002 0.000 0.255 1789 A C 0.871 178.530 177.584 0.126 0.000 1.113 1789 A CA 1.170 53.317 52.037 0.184 0.000 0.798 1789 A CB 0.613 19.688 19.000 0.125 0.000 1.073 1789 A HN 1.792 nan 8.150 nan 0.000 0.502 1790 S N -0.740 115.023 115.700 0.105 0.000 2.519 1790 S HA 0.531 5.003 4.470 0.002 0.000 0.309 1790 S C -0.705 173.947 174.600 0.087 0.000 1.100 1790 S CA -0.662 57.593 58.200 0.092 0.000 1.059 1790 S CB 0.786 64.039 63.200 0.088 0.000 1.008 1790 S HN 0.780 nan 8.310 nan 0.000 0.478 1791 V N 4.796 124.753 119.914 0.072 0.000 2.607 1791 V HA 0.539 4.661 4.120 0.002 0.000 0.289 1791 V C -0.098 176.012 176.094 0.027 0.000 1.053 1791 V CA -0.423 61.910 62.300 0.055 0.000 0.996 1791 V CB 1.428 33.282 31.823 0.051 0.000 0.995 1791 V HN 0.745 nan 8.190 nan 0.000 0.476 1792 V N 4.608 124.515 119.914 -0.010 0.000 2.709 1792 V HA 0.443 4.564 4.120 0.002 0.000 0.308 1792 V C 0.515 176.537 176.094 -0.121 0.000 1.062 1792 V CA -0.757 61.483 62.300 -0.101 0.000 0.901 1792 V CB 2.124 33.796 31.823 -0.252 0.000 1.003 1792 V HN 0.815 nan 8.190 nan 0.000 0.425 1793 K N 1.557 121.893 120.400 -0.107 0.000 2.202 1793 K HA 0.236 4.557 4.320 0.002 0.000 0.201 1793 K C 0.325 176.882 176.600 -0.072 0.000 1.051 1793 K CA 0.700 56.952 56.287 -0.058 0.000 0.977 1793 K CB 0.498 32.983 32.500 -0.026 0.000 0.792 1793 K HN 0.733 nan 8.250 nan 0.000 0.469 1794 E N 0.851 120.958 120.200 -0.154 0.000 2.266 1794 E HA 0.205 4.556 4.350 0.002 0.000 0.268 1794 E C 0.841 177.254 176.600 -0.311 0.000 0.879 1794 E CA -0.357 55.953 56.400 -0.149 0.000 0.762 1794 E CB 1.963 31.614 29.700 -0.082 0.000 1.199 1794 E HN -0.168 nan 8.360 nan 0.000 0.422 1795 L N 1.084 122.118 121.223 -0.315 0.000 2.089 1795 L HA -0.257 4.085 4.340 0.002 0.000 0.213 1795 L C 2.247 178.989 176.870 -0.213 0.000 1.079 1795 L CA 2.042 56.676 54.840 -0.342 0.000 0.758 1795 L CB -0.560 41.326 42.059 -0.288 0.000 0.891 1795 L HN 0.538 nan 8.230 nan 0.000 0.433 1796 S N -1.881 113.736 115.700 -0.139 0.000 2.603 1796 S HA -0.004 4.467 4.470 0.002 0.000 0.220 1796 S C 1.291 175.856 174.600 -0.059 0.000 0.967 1796 S CA 0.361 58.528 58.200 -0.056 0.000 0.920 1796 S CB -0.121 63.059 63.200 -0.033 0.000 0.773 1796 S HN 0.436 nan 8.310 nan 0.000 0.529 1797 S N 0.153 115.765 115.700 -0.147 0.000 2.601 1797 S HA 0.424 4.896 4.470 0.002 0.000 0.244 1797 S C -0.091 174.449 174.600 -0.100 0.000 1.001 1797 S CA -0.850 57.287 58.200 -0.106 0.000 0.984 1797 S CB -0.770 62.369 63.200 -0.102 0.000 0.842 1797 S HN 0.421 nan 8.310 nan 0.000 0.474 1798 F N 2.519 122.454 119.950 -0.024 0.000 2.563 1798 F HA 0.093 4.621 4.527 0.002 0.000 0.363 1798 F C 1.224 177.010 175.800 -0.023 0.000 1.123 1798 F CA 0.081 58.066 58.000 -0.026 0.000 1.307 1798 F CB 0.438 39.416 39.000 -0.037 0.000 1.115 1798 F HN -0.001 nan 8.300 nan 0.000 0.592 1799 T N 6.076 120.760 114.554 0.217 0.000 3.182 1799 T HA 0.162 4.513 4.350 0.002 0.000 0.274 1799 T C 0.623 175.358 174.700 0.058 0.000 0.997 1799 T CA -0.280 61.879 62.100 0.098 0.000 1.082 1799 T CB -0.684 68.226 68.868 0.071 0.000 1.005 1799 T HN 0.284 nan 8.240 nan 0.000 0.688 1800 L N 2.216 123.469 121.223 0.050 0.000 2.477 1800 L HA 0.275 4.616 4.340 0.002 0.000 0.289 1800 L C 1.445 178.308 176.870 -0.011 0.000 1.279 1800 L CA 0.876 55.723 54.840 0.012 0.000 0.825 1800 L CB -0.265 41.802 42.059 0.013 0.000 1.085 1800 L HN 0.872 nan 8.230 nan 0.000 0.548 1801 G N 0.190 108.973 108.800 -0.029 0.000 2.408 1801 G HA2 -0.168 3.794 3.960 0.002 0.000 0.204 1801 G HA3 -0.168 3.794 3.960 0.002 0.000 0.204 1801 G C 0.163 175.020 174.900 -0.070 0.000 1.186 1801 G CA 0.478 45.554 45.100 -0.040 0.000 1.139 1801 G HN 0.891 nan 8.290 nan 0.000 0.563 1802 T N -3.725 110.778 114.554 -0.086 0.000 3.154 1802 T HA 0.404 4.755 4.350 0.002 0.000 0.258 1802 T C 2.581 177.180 174.700 -0.170 0.000 0.899 1802 T CA 1.757 63.778 62.100 -0.131 0.000 0.908 1802 T CB -0.174 68.638 68.868 -0.094 0.000 1.260 1802 T HN 2.204 nan 8.240 nan 0.000 0.521 1803 G N 2.410 111.148 108.800 -0.103 0.000 2.740 1803 G HA2 -0.168 3.793 3.960 0.002 0.000 0.224 1803 G HA3 -0.168 3.793 3.960 0.002 0.000 0.224 1803 G C 0.627 175.445 174.900 -0.137 0.000 1.156 1803 G CA 1.807 46.857 45.100 -0.083 0.000 0.766 1803 G HN 0.725 nan 8.290 nan 0.000 0.623 1804 V N -1.604 118.211 119.914 -0.166 0.000 3.177 1804 V HA 0.600 4.721 4.120 0.002 0.000 0.319 1804 V C -0.847 175.042 176.094 -0.342 0.000 1.125 1804 V CA -1.056 61.147 62.300 -0.162 0.000 1.029 1804 V CB 1.856 33.663 31.823 -0.027 0.000 1.119 1804 V HN 0.348 nan 8.190 nan 0.000 0.452 1805 H N 2.072 121.107 119.070 -0.058 0.000 2.708 1805 H HA 0.531 5.089 4.556 0.002 0.000 0.320 1805 H C -2.684 172.545 175.328 -0.166 0.000 0.991 1805 H CA -1.470 54.514 56.048 -0.108 0.000 1.243 1805 H CB 1.782 31.498 29.762 -0.077 0.000 1.446 1805 H HN 0.464 nan 8.280 nan 0.000 0.502 1806 P HA 0.450 nan 4.420 nan 0.000 0.287 1806 P C -0.725 176.309 177.300 -0.444 0.000 1.279 1806 P CA -0.619 62.191 63.100 -0.485 0.000 0.867 1806 P CB 2.198 33.248 31.700 -1.084 0.000 1.127 1807 I N 0.484 120.849 120.570 -0.342 0.000 2.680 1807 I HA 0.229 4.401 4.170 0.002 0.000 0.291 1807 I C -0.662 175.468 176.117 0.022 0.000 1.244 1807 I CA -1.102 60.068 61.300 -0.218 0.000 1.042 1807 I CB 2.548 40.377 38.000 -0.285 0.000 1.277 1807 I HN -0.044 nan 8.210 nan 0.000 0.423 1808 V N 6.417 126.351 119.914 0.034 0.000 2.439 1808 V HA 0.436 4.558 4.120 0.002 0.000 0.282 1808 V C -0.114 176.050 176.094 0.118 0.000 1.039 1808 V CA -0.613 61.786 62.300 0.165 0.000 0.913 1808 V CB 1.860 33.781 31.823 0.162 0.000 0.983 1808 V HN 0.405 nan 8.190 nan 0.000 0.460 1809 V N 6.005 126.043 119.914 0.206 0.000 2.448 1809 V HA 0.645 4.766 4.120 0.002 0.000 0.295 1809 V C -0.194 176.110 176.094 0.351 0.000 1.025 1809 V CA -0.468 61.971 62.300 0.231 0.000 0.859 1809 V CB 1.816 33.782 31.823 0.239 0.000 0.988 1809 V HN 0.762 nan 8.190 nan 0.000 0.431 1810 V N 2.266 122.311 119.914 0.220 0.000 3.040 1810 V HA 0.674 4.795 4.120 0.002 0.000 0.312 1810 V C -0.733 175.351 176.094 -0.016 0.000 1.115 1810 V CA -0.767 61.594 62.300 0.101 0.000 0.998 1810 V CB 2.079 33.892 31.823 -0.016 0.000 1.042 1810 V HN 0.831 nan 8.190 nan 0.000 0.433 1811 Q N 2.280 121.942 119.800 -0.230 0.000 2.456 1811 Q HA 0.426 4.767 4.340 0.002 0.000 0.252 1811 Q C -2.190 173.764 176.000 -0.077 0.000 1.042 1811 Q CA -1.848 53.872 55.803 -0.139 0.000 0.766 1811 Q CB 2.394 31.051 28.738 -0.135 0.000 1.196 1811 Q HN 0.668 nan 8.270 nan 0.000 0.504 1812 P HA -0.177 nan 4.420 nan 0.000 0.216 1812 P C 0.410 177.786 177.300 0.127 0.000 1.150 1812 P CA 1.057 63.982 63.100 -0.292 0.000 0.837 1812 P CB 0.402 31.779 31.700 -0.538 0.000 0.786 1813 D N 0.014 120.462 120.400 0.081 0.000 2.154 1813 D HA -0.201 4.440 4.640 0.002 0.000 0.190 1813 D C 1.707 178.094 176.300 0.146 0.000 1.003 1813 D CA 1.979 56.045 54.000 0.111 0.000 0.849 1813 D CB -0.984 39.863 40.800 0.078 0.000 0.942 1813 D HN 0.130 nan 8.370 nan 0.000 0.446 1814 A N -0.536 122.358 122.820 0.123 0.000 2.261 1814 A HA 0.053 4.375 4.320 0.002 0.000 0.208 1814 A C -0.072 177.518 177.584 0.009 0.000 1.223 1814 A CA -0.189 51.867 52.037 0.032 0.000 0.833 1814 A CB -0.532 18.425 19.000 -0.073 0.000 0.830 1814 A HN 0.122 nan 8.150 nan 0.000 0.483 1815 W N -2.072 119.214 121.300 -0.025 0.000 2.381 1815 W HA 0.460 5.121 4.660 0.002 0.000 0.329 1815 W C 1.172 177.690 176.519 -0.002 0.000 1.157 1815 W CA 0.020 57.361 57.345 -0.007 0.000 1.240 1815 W CB 1.148 30.660 29.460 0.087 0.000 1.199 1815 W HN -0.027 nan 8.180 nan 0.000 0.579 1816 T N 1.226 115.879 114.554 0.163 0.000 3.174 1816 T HA 0.082 4.433 4.350 0.002 0.000 0.269 1816 T C -0.623 174.141 174.700 0.106 0.000 1.017 1816 T CA -0.059 62.097 62.100 0.093 0.000 0.899 1816 T CB -0.482 68.396 68.868 0.016 0.000 1.077 1816 T HN 0.326 nan 8.240 nan 0.000 0.552 1817 E N 0.388 120.699 120.200 0.185 0.000 2.227 1817 E HA 0.412 4.763 4.350 0.002 0.000 0.268 1817 E C 0.260 176.867 176.600 0.012 0.000 0.907 1817 E CA -0.540 55.933 56.400 0.121 0.000 0.786 1817 E CB 1.258 31.086 29.700 0.213 0.000 1.191 1817 E HN -0.132 nan 8.360 nan 0.000 0.411 1818 D N 1.931 122.318 120.400 -0.021 0.000 2.074 1818 D HA -0.046 4.595 4.640 0.002 0.000 0.221 1818 D C -0.186 176.023 176.300 -0.152 0.000 0.972 1818 D CA 1.142 55.105 54.000 -0.061 0.000 0.901 1818 D CB -0.034 40.751 40.800 -0.025 0.000 1.047 1818 D HN 0.395 nan 8.370 nan 0.000 0.453 1819 N N -0.981 117.659 118.700 -0.102 0.000 2.609 1819 N HA 0.503 5.244 4.740 0.002 0.000 0.234 1819 N C 0.100 175.520 175.510 -0.150 0.000 1.001 1819 N CA -0.112 52.878 53.050 -0.099 0.000 0.926 1819 N CB 1.373 39.858 38.487 -0.003 0.000 1.130 1819 N HN 0.169 nan 8.380 nan 0.000 0.510 1820 G N 0.645 109.235 108.800 -0.351 0.000 2.524 1820 G HA2 -0.031 3.931 3.960 0.002 0.000 0.165 1820 G HA3 -0.031 3.931 3.960 0.002 0.000 0.165 1820 G C 0.460 175.163 174.900 -0.328 0.000 1.427 1820 G CA -0.176 44.799 45.100 -0.208 0.000 0.794 1820 G HN 0.444 nan 8.290 nan 0.000 1.024 1821 F N 0.041 119.582 119.950 -0.681 0.000 2.721 1821 F HA 0.441 4.970 4.527 0.002 0.000 0.301 1821 F C 1.507 177.036 175.800 -0.452 0.000 1.096 1821 F CA -0.552 56.996 58.000 -0.752 0.000 1.308 1821 F CB -0.566 37.643 39.000 -1.319 0.000 1.086 1821 F HN 0.057 nan 8.300 nan 0.000 0.587 1822 H N 1.010 120.017 119.070 -0.104 0.000 2.555 1822 H HA 0.428 4.986 4.556 0.002 0.000 0.269 1822 H C 0.855 176.183 175.328 0.001 0.000 0.988 1822 H CA 0.756 56.810 56.048 0.012 0.000 1.178 1822 H CB 0.096 29.780 29.762 -0.129 0.000 1.373 1822 H HN 0.419 nan 8.280 nan 0.000 0.588 1823 A N 0.342 123.201 122.820 0.064 0.000 2.795 1823 A HA 0.310 4.632 4.320 0.002 0.000 0.282 1823 A C 1.258 178.878 177.584 0.060 0.000 0.964 1823 A CA -0.344 51.725 52.037 0.054 0.000 1.045 1823 A CB -0.378 18.642 19.000 0.034 0.000 1.174 1823 A HN 0.150 nan 8.150 nan 0.000 0.493 1824 I N -0.537 120.077 120.570 0.072 0.000 2.703 1824 I HA -0.026 4.146 4.170 0.002 0.000 0.259 1824 I C 2.425 178.560 176.117 0.030 0.000 1.151 1824 I CA 1.177 62.516 61.300 0.065 0.000 1.470 1824 I CB 0.161 38.213 38.000 0.087 0.000 1.112 1824 I HN 0.493 nan 8.210 nan 0.000 0.437 1825 G N 0.221 109.039 108.800 0.029 0.000 2.653 1825 G HA2 -0.188 3.773 3.960 0.002 0.000 0.212 1825 G HA3 -0.188 3.773 3.960 0.002 0.000 0.212 1825 G C 1.393 176.300 174.900 0.011 0.000 1.138 1825 G CA 0.281 45.389 45.100 0.012 0.000 0.782 1825 G HN 0.440 nan 8.290 nan 0.000 0.535 1826 Q N -0.868 118.943 119.800 0.018 0.000 2.339 1826 Q HA 0.205 4.546 4.340 0.002 0.000 0.205 1826 Q C 2.023 178.031 176.000 0.014 0.000 0.925 1826 Q CA 0.516 56.329 55.803 0.016 0.000 0.898 1826 Q CB 0.144 28.896 28.738 0.023 0.000 1.013 1826 Q HN 0.554 nan 8.270 nan 0.000 0.504 1827 M N -0.571 119.037 119.600 0.013 0.000 2.333 1827 M HA 0.203 4.684 4.480 0.002 0.000 0.257 1827 M C 0.241 176.547 176.300 0.009 0.000 1.078 1827 M CA -0.244 55.060 55.300 0.007 0.000 1.005 1827 M CB 0.843 33.442 32.600 -0.002 0.000 1.444 1827 M HN 0.195 nan 8.290 nan 0.000 0.496 1828 C N -2.326 116.984 119.300 0.017 0.000 3.272 1828 C HA 0.605 5.067 4.460 0.002 0.000 0.363 1828 C C -0.530 174.463 174.990 0.006 0.000 1.514 1828 C CA -0.791 58.253 59.018 0.043 0.000 1.185 1828 C CB 1.570 29.384 27.740 0.124 0.000 1.716 1828 C HN 0.318 nan 8.230 nan 0.000 0.440 1829 E N 0.457 120.643 120.200 -0.023 0.000 3.385 1829 E HA 0.656 5.007 4.350 0.002 0.000 0.206 1829 E C 0.011 176.526 176.600 -0.143 0.000 0.997 1829 E CA 0.231 56.590 56.400 -0.069 0.000 1.278 1829 E CB 0.514 30.177 29.700 -0.061 0.000 1.165 1829 E HN 1.043 nan 8.360 nan 0.000 0.452 1830 A N 0.698 123.418 122.820 -0.168 0.000 2.330 1830 A HA 0.787 5.109 4.320 0.002 0.000 0.329 1830 A C -2.489 174.997 177.584 -0.163 0.000 1.135 1830 A CA -1.692 50.190 52.037 -0.259 0.000 0.817 1830 A CB 0.546 19.266 19.000 -0.466 0.000 1.269 1830 A HN 0.109 nan 8.150 nan 0.000 0.469 1831 P HA 0.338 nan 4.420 nan 0.000 0.269 1831 P C -0.796 176.423 177.300 -0.135 0.000 1.215 1831 P CA -0.055 62.952 63.100 -0.154 0.000 0.780 1831 P CB 0.581 32.158 31.700 -0.205 0.000 0.898 1832 V N 2.828 122.686 119.914 -0.093 0.000 2.715 1832 V HA 0.677 4.798 4.120 0.002 0.000 0.310 1832 V C 0.379 176.428 176.094 -0.074 0.000 1.054 1832 V CA -0.462 61.803 62.300 -0.057 0.000 0.928 1832 V CB 1.947 33.762 31.823 -0.014 0.000 1.007 1832 V HN 0.546 nan 8.190 nan 0.000 0.437 1833 V N 0.289 120.171 119.914 -0.055 0.000 3.258 1833 V HA 0.764 4.885 4.120 0.002 0.000 0.299 1833 V C -0.315 175.793 176.094 0.023 0.000 1.376 1833 V CA -0.674 61.611 62.300 -0.025 0.000 1.063 1833 V CB 1.737 33.504 31.823 -0.094 0.000 1.103 1833 V HN 0.872 nan 8.190 nan 0.000 0.451 1834 T N -1.441 113.156 114.554 0.072 0.000 2.913 1834 T HA 0.432 4.784 4.350 0.002 0.000 0.287 1834 T C 0.955 175.731 174.700 0.127 0.000 1.008 1834 T CA 0.240 62.384 62.100 0.074 0.000 1.067 1834 T CB 1.485 70.404 68.868 0.086 0.000 0.996 1834 T HN 1.024 nan 8.240 nan 0.000 0.513 1835 R N 0.570 121.166 120.500 0.159 0.000 2.153 1835 R HA -0.190 4.151 4.340 0.002 0.000 0.252 1835 R C 1.900 178.212 176.300 0.021 0.000 1.158 1835 R CA 1.780 57.967 56.100 0.144 0.000 0.975 1835 R CB -0.318 30.111 30.300 0.214 0.000 0.871 1835 R HN 0.714 nan 8.270 nan 0.000 0.450 1836 E N -0.390 119.835 120.200 0.043 0.000 2.219 1836 E HA -0.257 4.095 4.350 0.002 0.000 0.198 1836 E C 1.368 177.809 176.600 -0.265 0.000 0.998 1836 E CA 1.236 57.637 56.400 0.002 0.000 0.818 1836 E CB -0.384 29.420 29.700 0.174 0.000 0.741 1836 E HN 0.554 nan 8.360 nan 0.000 0.477 1837 W N 1.299 122.217 121.300 -0.636 0.000 2.355 1837 W HA -0.217 4.444 4.660 0.002 0.000 0.309 1837 W C 2.049 178.278 176.519 -0.483 0.000 1.206 1837 W CA 1.509 58.214 57.345 -1.067 0.000 1.284 1837 W CB -0.483 28.536 29.460 -0.735 0.000 1.145 1837 W HN -0.163 nan 8.180 nan 0.000 0.502 1838 V N 1.310 120.937 119.914 -0.478 0.000 2.270 1838 V HA -0.313 3.809 4.120 0.002 0.000 0.245 1838 V C 2.447 178.243 176.094 -0.495 0.000 1.043 1838 V CA 2.155 64.111 62.300 -0.574 0.000 1.014 1838 V CB -1.153 30.494 31.823 -0.292 0.000 0.645 1838 V HN 0.230 nan 8.190 nan 0.000 0.447 1839 L N -0.231 120.724 121.223 -0.447 0.000 1.989 1839 L HA -0.220 4.122 4.340 0.002 0.000 0.211 1839 L C 2.408 179.135 176.870 -0.239 0.000 1.071 1839 L CA 1.847 56.341 54.840 -0.577 0.000 0.749 1839 L CB -0.969 40.793 42.059 -0.495 0.000 0.890 1839 L HN 0.304 nan 8.230 nan 0.000 0.431 1840 D N -0.139 120.161 120.400 -0.167 0.000 2.158 1840 D HA -0.156 4.485 4.640 0.002 0.000 0.197 1840 D C 2.425 178.623 176.300 -0.170 0.000 0.995 1840 D CA 1.426 55.386 54.000 -0.067 0.000 0.846 1840 D CB -0.046 40.765 40.800 0.019 0.000 0.941 1840 D HN 0.154 nan 8.370 nan 0.000 0.456 1841 S N -0.656 114.822 115.700 -0.370 0.000 2.387 1841 S HA -0.064 4.408 4.470 0.002 0.000 0.226 1841 S C 2.207 176.583 174.600 -0.373 0.000 1.026 1841 S CA 0.347 58.291 58.200 -0.428 0.000 0.972 1841 S CB 0.059 62.836 63.200 -0.705 0.000 0.814 1841 S HN 0.090 nan 8.310 nan 0.000 0.477 1842 V N 1.823 121.550 119.914 -0.313 0.000 2.407 1842 V HA -0.082 4.039 4.120 0.002 0.000 0.245 1842 V C 2.563 178.638 176.094 -0.033 0.000 1.041 1842 V CA 1.364 63.547 62.300 -0.194 0.000 1.040 1842 V CB -1.158 30.556 31.823 -0.180 0.000 0.671 1842 V HN 0.494 nan 8.190 nan 0.000 0.455 1843 A N 0.404 123.251 122.820 0.046 0.000 1.842 1843 A HA -0.227 4.094 4.320 0.002 0.000 0.217 1843 A C 2.116 179.593 177.584 -0.178 0.000 1.206 1843 A CA 2.144 54.215 52.037 0.057 0.000 0.630 1843 A CB -0.835 18.272 19.000 0.179 0.000 0.839 1843 A HN 0.476 nan 8.150 nan 0.000 0.447 1844 L N -3.016 118.027 121.223 -0.300 0.000 2.450 1844 L HA -0.099 4.242 4.340 0.002 0.000 0.224 1844 L C 0.975 177.792 176.870 -0.090 0.000 1.149 1844 L CA 0.531 55.171 54.840 -0.333 0.000 0.816 1844 L CB -0.494 41.426 42.059 -0.230 0.000 0.932 1844 L HN 0.552 nan 8.230 nan 0.000 0.449 1845 Y N 1.099 121.254 120.300 -0.241 0.000 3.152 1845 Y HA -0.337 4.214 4.550 0.002 0.000 0.212 1845 Y C 0.588 176.361 175.900 -0.212 0.000 1.198 1845 Y CA 0.688 58.638 58.100 -0.250 0.000 1.220 1845 Y CB -1.180 37.147 38.460 -0.223 0.000 1.326 1845 Y HN 0.384 nan 8.280 nan 0.000 0.562 1846 Q N -0.067 119.585 119.800 -0.246 0.000 2.375 1846 Q HA 0.471 4.812 4.340 0.002 0.000 0.271 1846 Q C -0.959 174.913 176.000 -0.213 0.000 1.074 1846 Q CA -0.855 54.828 55.803 -0.201 0.000 0.808 1846 Q CB 1.702 30.391 28.738 -0.082 0.000 1.327 1846 Q HN 0.389 nan 8.270 nan 0.000 0.441 1847 C N 4.211 123.421 119.300 -0.150 0.000 2.540 1847 C HA 0.183 4.645 4.460 0.002 0.000 0.377 1847 C C -0.229 174.854 174.990 0.154 0.000 1.274 1847 C CA -0.296 58.722 59.018 -0.001 0.000 1.718 1847 C CB -0.312 27.482 27.740 0.090 0.000 2.391 1847 C HN 0.636 nan 8.230 nan 0.000 0.565 1848 Q N 4.456 124.408 119.800 0.253 0.000 2.402 1848 Q HA 0.140 4.482 4.340 0.002 0.000 0.238 1848 Q C 0.371 176.718 176.000 0.579 0.000 1.126 1848 Q CA 0.262 56.317 55.803 0.420 0.000 0.904 1848 Q CB 0.248 29.288 28.738 0.502 0.000 1.357 1848 Q HN 0.749 nan 8.270 nan 0.000 0.491 1849 E N 2.303 122.690 120.200 0.312 0.000 3.495 1849 E HA -0.217 4.134 4.350 0.002 0.000 0.272 1849 E C 0.785 177.535 176.600 0.249 0.000 0.845 1849 E CA 0.006 56.527 56.400 0.200 0.000 0.974 1849 E CB 0.364 30.127 29.700 0.105 0.000 0.919 1849 E HN 0.526 nan 8.360 nan 0.000 0.556 1850 L N 3.333 124.601 121.223 0.074 0.000 2.197 1850 L HA -0.287 4.054 4.340 0.002 0.000 0.215 1850 L C 1.604 178.515 176.870 0.068 0.000 1.095 1850 L CA 1.049 55.866 54.840 -0.038 0.000 0.764 1850 L CB -0.491 41.422 42.059 -0.242 0.000 0.897 1850 L HN 0.565 nan 8.230 nan 0.000 0.436 1851 D N 0.147 120.560 120.400 0.022 0.000 2.355 1851 D HA -0.270 4.371 4.640 0.002 0.000 0.192 1851 D C 2.121 178.373 176.300 -0.080 0.000 1.014 1851 D CA 2.462 56.445 54.000 -0.028 0.000 0.862 1851 D CB -0.623 40.160 40.800 -0.028 0.000 0.986 1851 D HN 0.411 nan 8.370 nan 0.000 0.456 1852 T N -2.442 111.990 114.554 -0.204 0.000 3.051 1852 T HA -0.137 4.214 4.350 0.002 0.000 0.269 1852 T C 1.463 175.905 174.700 -0.431 0.000 1.127 1852 T CA 0.917 62.783 62.100 -0.390 0.000 1.107 1852 T CB -0.434 68.072 68.868 -0.604 0.000 0.898 1852 T HN 0.317 nan 8.240 nan 0.000 0.517 1853 Y N 0.293 120.612 120.300 0.031 0.000 2.430 1853 Y HA 0.490 5.042 4.550 0.002 0.000 0.248 1853 Y C 0.954 176.838 175.900 -0.027 0.000 1.108 1853 Y CA -1.179 56.939 58.100 0.030 0.000 1.264 1853 Y CB -0.041 38.479 38.460 0.101 0.000 1.172 1853 Y HN 0.074 nan 8.280 nan 0.000 0.520 1854 L N 2.041 123.303 121.223 0.065 0.000 2.554 1854 L HA -0.078 4.263 4.340 0.002 0.000 0.293 1854 L C -0.194 176.683 176.870 0.011 0.000 1.252 1854 L CA 0.786 55.628 54.840 0.003 0.000 0.862 1854 L CB 0.306 42.350 42.059 -0.025 0.000 1.113 1854 L HN 0.158 nan 8.230 nan 0.000 0.510 1855 I N 4.127 124.696 120.570 -0.001 0.000 2.474 1855 I HA 0.343 4.515 4.170 0.002 0.000 0.294 1855 I C -2.026 174.121 176.117 0.049 0.000 1.005 1855 I CA -2.034 59.278 61.300 0.020 0.000 1.113 1855 I CB 2.098 40.080 38.000 -0.030 0.000 1.289 1855 I HN 0.422 nan 8.210 nan 0.000 0.436 1856 P HA 0.154 nan 4.420 nan 0.000 0.280 1856 P C -1.446 175.910 177.300 0.093 0.000 1.244 1856 P CA -0.437 62.702 63.100 0.065 0.000 0.784 1856 P CB 1.021 32.754 31.700 0.054 0.000 0.913 1857 Q N 2.395 122.226 119.800 0.052 0.000 2.331 1857 Q HA 0.423 4.764 4.340 0.002 0.000 0.267 1857 Q C 0.216 176.236 176.000 0.032 0.000 1.006 1857 Q CA -0.836 55.001 55.803 0.056 0.000 0.818 1857 Q CB 1.928 30.687 28.738 0.034 0.000 1.276 1857 Q HN 0.527 nan 8.270 nan 0.000 0.450 1858 I N 5.562 126.156 120.570 0.039 0.000 2.680 1858 I HA -0.022 4.149 4.170 0.002 0.000 0.286 1858 I C -1.409 174.714 176.117 0.010 0.000 1.144 1858 I CA -0.942 60.366 61.300 0.014 0.000 1.370 1858 I CB -0.228 37.780 38.000 0.015 0.000 1.420 1858 I HN 0.252 nan 8.210 nan 0.000 0.540 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1859 P CB 0.000 31.696 31.700 -0.006 0.000 0.726