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 1t2v_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 TXXXGVHPIV 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 0.000 176.366 176.300 0.110 0.000 0.893 1649 R CA 0.000 56.151 56.100 0.085 0.000 0.921 1649 R CB 0.000 30.339 30.300 0.065 0.000 0.687 1650 M N 2.299 121.960 119.600 0.101 0.000 2.194 1650 M HA 0.365 4.845 4.480 0.000 0.000 0.347 1650 M C -0.013 176.346 176.300 0.099 0.000 1.439 1650 M CA 0.178 55.542 55.300 0.107 0.000 1.131 1650 M CB 1.274 33.884 32.600 0.015 0.000 1.733 1650 M HN 0.705 nan 8.290 nan 0.000 0.467 1651 S N 5.186 120.979 115.700 0.155 0.000 2.532 1651 S HA 0.696 5.166 4.470 0.000 0.000 0.299 1651 S C -0.976 173.737 174.600 0.188 0.000 1.105 1651 S CA -0.776 57.511 58.200 0.144 0.000 1.018 1651 S CB 1.188 64.467 63.200 0.132 0.000 1.021 1651 S HN 0.813 nan 8.310 nan 0.000 0.483 1652 M N 4.349 124.049 119.600 0.167 0.000 2.602 1652 M HA 0.716 5.196 4.480 0.000 0.000 0.312 1652 M C -1.705 174.711 176.300 0.193 0.000 1.181 1652 M CA -0.615 54.806 55.300 0.202 0.000 0.910 1652 M CB 1.958 34.670 32.600 0.186 0.000 1.723 1652 M HN 0.479 nan 8.290 nan 0.000 0.459 1653 V N 3.050 123.085 119.914 0.201 0.000 2.888 1653 V HA 0.591 4.711 4.120 0.000 0.000 0.309 1653 V C -1.345 174.860 176.094 0.185 0.000 1.114 1653 V CA -0.684 61.727 62.300 0.186 0.000 0.940 1653 V CB 2.684 34.600 31.823 0.155 0.000 1.021 1653 V HN 0.643 nan 8.190 nan 0.000 0.426 1654 V N 3.437 123.468 119.914 0.195 0.000 2.667 1654 V HA 0.817 4.937 4.120 0.000 0.000 0.308 1654 V C -0.213 175.943 176.094 0.104 0.000 1.048 1654 V CA -0.001 62.403 62.300 0.172 0.000 0.928 1654 V CB 2.248 34.226 31.823 0.259 0.000 1.004 1654 V HN 0.908 nan 8.190 nan 0.000 0.444 1655 S N 2.829 118.562 115.700 0.055 0.000 2.614 1655 S HA 0.638 5.108 4.470 0.000 0.000 0.275 1655 S C 0.236 174.815 174.600 -0.035 0.000 1.161 1655 S CA 0.442 58.651 58.200 0.015 0.000 0.969 1655 S CB 1.201 64.419 63.200 0.029 0.000 1.059 1655 S HN 2.037 nan 8.310 nan 0.000 0.482 1656 G N 3.053 111.821 108.800 -0.052 0.000 2.141 1656 G HA2 -0.149 3.812 3.960 0.000 0.000 0.231 1656 G HA3 -0.149 3.812 3.960 0.000 0.000 0.231 1656 G C -0.266 174.567 174.900 -0.110 0.000 0.984 1656 G CA 0.114 45.167 45.100 -0.077 0.000 0.660 1656 G HN 0.715 nan 8.290 nan 0.000 0.525 1657 L N 1.607 122.760 121.223 -0.117 0.000 2.343 1657 L HA 0.583 4.923 4.340 0.000 0.000 0.275 1657 L C 1.476 178.284 176.870 -0.103 0.000 1.056 1657 L CA -0.203 54.533 54.840 -0.173 0.000 0.804 1657 L CB 1.455 43.397 42.059 -0.194 0.000 1.203 1657 L HN 0.396 nan 8.230 nan 0.000 0.440 1658 T N -1.114 113.378 114.554 -0.103 0.000 2.860 1658 T HA 0.174 4.524 4.350 0.000 0.000 0.299 1658 T C -1.871 172.825 174.700 -0.006 0.000 1.045 1658 T CA -1.352 60.719 62.100 -0.048 0.000 1.071 1658 T CB 1.235 70.084 68.868 -0.031 0.000 0.985 1658 T HN 0.346 nan 8.240 nan 0.000 0.537 1659 P HA -0.152 nan 4.420 nan 0.000 0.215 1659 P C 1.715 179.083 177.300 0.113 0.000 1.153 1659 P CA 1.230 64.363 63.100 0.054 0.000 0.853 1659 P CB -0.010 31.700 31.700 0.016 0.000 0.788 1660 E N 0.477 120.719 120.200 0.071 0.000 2.153 1660 E HA -0.219 4.131 4.350 0.000 0.000 0.194 1660 E C 1.670 178.320 176.600 0.084 0.000 0.988 1660 E CA 1.276 57.722 56.400 0.078 0.000 0.811 1660 E CB -0.936 28.799 29.700 0.058 0.000 0.746 1660 E HN 0.374 nan 8.360 nan 0.000 0.466 1661 E N 0.166 120.392 120.200 0.043 0.000 2.106 1661 E HA -0.105 4.245 4.350 0.000 0.000 0.192 1661 E C 1.758 178.358 176.600 -0.000 0.000 0.984 1661 E CA 0.860 57.246 56.400 -0.024 0.000 0.806 1661 E CB -0.272 29.258 29.700 -0.284 0.000 0.750 1661 E HN 0.245 nan 8.360 nan 0.000 0.458 1662 F N 0.905 120.809 119.950 -0.076 0.000 2.134 1662 F HA -0.164 4.363 4.527 0.000 0.000 0.299 1662 F C 2.115 177.963 175.800 0.080 0.000 1.097 1662 F CA 1.329 59.319 58.000 -0.017 0.000 1.264 1662 F CB -0.036 38.945 39.000 -0.032 0.000 1.001 1662 F HN -0.065 nan 8.300 nan 0.000 0.479 1663 M N -0.294 119.369 119.600 0.104 0.000 2.213 1663 M HA -0.218 4.262 4.480 0.000 0.000 0.263 1663 M C 2.224 178.562 176.300 0.064 0.000 1.062 1663 M CA 1.213 56.568 55.300 0.092 0.000 1.105 1663 M CB -0.414 32.272 32.600 0.142 0.000 1.385 1663 M HN 0.280 nan 8.290 nan 0.000 0.417 1664 L N -0.565 120.698 121.223 0.065 0.000 1.994 1664 L HA -0.217 4.123 4.340 0.000 0.000 0.208 1664 L C 2.229 179.141 176.870 0.070 0.000 1.071 1664 L CA 1.498 56.385 54.840 0.078 0.000 0.745 1664 L CB -0.429 41.713 42.059 0.139 0.000 0.892 1664 L HN 0.155 nan 8.230 nan 0.000 0.431 1665 V N -0.955 118.987 119.914 0.046 0.000 2.343 1665 V HA -0.340 3.781 4.120 0.000 0.000 0.247 1665 V C 2.206 178.311 176.094 0.018 0.000 1.051 1665 V CA 1.831 64.176 62.300 0.075 0.000 1.036 1665 V CB -0.935 30.901 31.823 0.022 0.000 0.654 1665 V HN 0.470 nan 8.190 nan 0.000 0.451 1666 Y N 1.250 121.360 120.300 -0.318 0.000 2.224 1666 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 1666 Y C 2.480 178.304 175.900 -0.126 0.000 1.146 1666 Y CA 1.579 59.505 58.100 -0.290 0.000 1.182 1666 Y CB -0.209 38.022 38.460 -0.382 0.000 0.983 1666 Y HN 0.037 nan 8.280 nan 0.000 0.524 1667 K N -0.230 120.058 120.400 -0.186 0.000 2.057 1667 K HA -0.162 4.158 4.320 0.000 0.000 0.206 1667 K C 2.125 178.637 176.600 -0.147 0.000 1.050 1667 K CA 1.475 57.626 56.287 -0.227 0.000 0.935 1667 K CB -1.102 31.348 32.500 -0.082 0.000 0.715 1667 K HN 0.457 nan 8.250 nan 0.000 0.439 1668 F N 1.602 121.450 119.950 -0.170 0.000 2.134 1668 F HA -0.140 4.387 4.527 0.000 0.000 0.299 1668 F C 2.001 177.739 175.800 -0.104 0.000 1.097 1668 F CA 1.506 59.432 58.000 -0.124 0.000 1.264 1668 F CB -0.417 38.497 39.000 -0.145 0.000 1.001 1668 F HN -0.020 nan 8.300 nan 0.000 0.479 1669 A N 0.725 123.324 122.820 -0.369 0.000 1.969 1669 A HA -0.091 4.230 4.320 0.000 0.000 0.218 1669 A C 2.390 179.759 177.584 -0.357 0.000 1.169 1669 A CA 2.098 53.888 52.037 -0.411 0.000 0.635 1669 A CB -1.315 17.591 19.000 -0.157 0.000 0.810 1669 A HN 0.482 nan 8.150 nan 0.000 0.445 1670 R N -0.901 119.371 120.500 -0.379 0.000 2.115 1670 R HA 0.007 4.347 4.340 0.000 0.000 0.226 1670 R C 2.456 178.468 176.300 -0.481 0.000 1.100 1670 R CA 2.373 58.236 56.100 -0.393 0.000 0.980 1670 R CB -1.616 28.400 30.300 -0.473 0.000 0.875 1670 R HN 0.737 nan 8.270 nan 0.000 0.445 1671 K N 0.142 120.268 120.400 -0.457 0.000 2.057 1671 K HA -0.080 4.240 4.320 0.000 0.000 0.206 1671 K C 1.914 178.097 176.600 -0.694 0.000 1.050 1671 K CA 1.452 57.423 56.287 -0.526 0.000 0.935 1671 K CB -0.590 31.659 32.500 -0.419 0.000 0.715 1671 K HN 0.802 nan 8.250 nan 0.000 0.439 1672 H N -1.198 117.533 119.070 -0.564 0.000 2.551 1672 H HA 0.083 4.639 4.556 0.000 0.000 0.271 1672 H C -0.407 174.743 175.328 -0.296 0.000 0.984 1672 H CA 0.185 55.962 56.048 -0.451 0.000 1.164 1672 H CB 0.321 29.742 29.762 -0.569 0.000 1.437 1672 H HN 0.625 nan 8.280 nan 0.000 0.550 1673 H N -0.734 118.245 119.070 -0.151 0.000 2.791 1673 H HA -0.143 4.413 4.556 0.000 0.000 0.302 1673 H C 0.047 175.321 175.328 -0.089 0.000 1.198 1673 H CA 0.548 56.530 56.048 -0.110 0.000 1.145 1673 H CB -2.226 27.488 29.762 -0.081 0.000 1.385 1673 H HN 0.353 nan 8.280 nan 0.000 0.409 1674 I N 1.349 121.885 120.570 -0.057 0.000 2.353 1674 I HA 0.065 4.235 4.170 0.000 0.000 0.293 1674 I C 0.846 176.957 176.117 -0.011 0.000 0.992 1674 I CA -0.210 61.059 61.300 -0.053 0.000 1.268 1674 I CB 1.351 39.261 38.000 -0.149 0.000 1.387 1674 I HN -0.003 nan 8.210 nan 0.000 0.478 1675 T N 7.532 122.106 114.554 0.034 0.000 2.817 1675 T HA 0.250 4.601 4.350 0.000 0.000 0.295 1675 T C -0.340 174.410 174.700 0.084 0.000 0.958 1675 T CA -0.119 62.019 62.100 0.064 0.000 1.157 1675 T CB 0.169 69.081 68.868 0.074 0.000 0.898 1675 T HN 0.298 nan 8.240 nan 0.000 0.536 1676 L N 3.786 125.072 121.223 0.105 0.000 2.341 1676 L HA 0.789 5.129 4.340 0.000 0.000 0.278 1676 L C -0.022 176.949 176.870 0.168 0.000 1.005 1676 L CA -0.165 54.761 54.840 0.142 0.000 0.818 1676 L CB 2.160 44.302 42.059 0.138 0.000 1.259 1676 L HN 0.648 nan 8.230 nan 0.000 0.418 1677 T N 1.309 115.968 114.554 0.175 0.000 2.916 1677 T HA 0.403 4.753 4.350 0.000 0.000 0.292 1677 T C 0.669 175.472 174.700 0.172 0.000 1.064 1677 T CA 0.033 62.228 62.100 0.158 0.000 1.011 1677 T CB 1.428 70.370 68.868 0.123 0.000 1.152 1677 T HN 0.883 nan 8.240 nan 0.000 0.510 1678 N N 1.888 120.662 118.700 0.123 0.000 2.368 1678 N HA 0.165 4.906 4.740 0.000 0.000 0.176 1678 N C 0.297 175.849 175.510 0.070 0.000 1.021 1678 N CA 0.426 53.523 53.050 0.078 0.000 0.888 1678 N CB -0.001 38.495 38.487 0.016 0.000 0.995 1678 N HN 0.430 nan 8.380 nan 0.000 0.437 1679 L N 0.902 122.172 121.223 0.079 0.000 2.334 1679 L HA 0.443 4.784 4.340 0.000 0.000 0.276 1679 L C -0.469 176.472 176.870 0.118 0.000 1.014 1679 L CA -1.161 53.730 54.840 0.086 0.000 0.815 1679 L CB 2.365 44.462 42.059 0.063 0.000 1.268 1679 L HN 0.203 nan 8.230 nan 0.000 0.428 1680 I N 2.220 122.880 120.570 0.150 0.000 2.471 1680 I HA 0.126 4.296 4.170 0.000 0.000 0.286 1680 I C 0.437 176.710 176.117 0.259 0.000 1.079 1680 I CA 0.495 61.910 61.300 0.191 0.000 1.398 1680 I CB 1.229 39.341 38.000 0.187 0.000 1.403 1680 I HN 0.689 nan 8.210 nan 0.000 0.530 1681 T N 2.892 117.587 114.554 0.235 0.000 2.841 1681 T HA 0.488 4.838 4.350 0.000 0.000 0.276 1681 T C 1.048 175.939 174.700 0.317 0.000 1.003 1681 T CA 0.336 62.586 62.100 0.250 0.000 0.995 1681 T CB 1.535 70.481 68.868 0.130 0.000 1.260 1681 T HN 0.649 nan 8.240 nan 0.000 0.581 1682 E N -0.035 120.341 120.200 0.294 0.000 2.208 1682 E HA 0.007 4.357 4.350 0.000 0.000 0.193 1682 E C 1.732 178.419 176.600 0.145 0.000 0.988 1682 E CA 1.639 58.191 56.400 0.255 0.000 0.828 1682 E CB -0.940 28.901 29.700 0.235 0.000 0.763 1682 E HN 0.881 nan 8.360 nan 0.000 0.478 1683 E N 0.035 120.310 120.200 0.124 0.000 2.274 1683 E HA 0.011 4.361 4.350 0.000 0.000 0.194 1683 E C 0.649 177.315 176.600 0.109 0.000 0.996 1683 E CA 0.680 57.140 56.400 0.099 0.000 0.840 1683 E CB 0.032 29.783 29.700 0.085 0.000 0.772 1683 E HN 0.339 nan 8.360 nan 0.000 0.491 1684 T N 0.301 114.929 114.554 0.125 0.000 2.902 1684 T HA 0.016 4.366 4.350 0.000 0.000 0.301 1684 T C 1.244 176.018 174.700 0.124 0.000 1.012 1684 T CA 0.676 62.857 62.100 0.135 0.000 1.151 1684 T CB 1.051 70.003 68.868 0.140 0.000 0.946 1684 T HN 0.295 nan 8.240 nan 0.000 0.542 1685 T N 0.307 114.972 114.554 0.184 0.000 3.000 1685 T HA 0.162 4.512 4.350 0.000 0.000 0.248 1685 T C 0.271 175.050 174.700 0.132 0.000 1.034 1685 T CA 0.106 62.318 62.100 0.187 0.000 1.060 1685 T CB 0.072 69.142 68.868 0.338 0.000 0.983 1685 T HN 0.578 nan 8.240 nan 0.000 0.482 1686 H N 0.104 119.247 119.070 0.122 0.000 2.609 1686 H HA 0.701 5.257 4.556 0.000 0.000 0.344 1686 H C -1.375 174.008 175.328 0.093 0.000 1.040 1686 H CA -0.658 55.456 56.048 0.109 0.000 1.216 1686 H CB 2.024 31.832 29.762 0.076 0.000 1.529 1686 H HN 0.020 nan 8.280 nan 0.000 0.519 1687 V N 4.639 124.639 119.914 0.143 0.000 2.357 1687 V HA 0.224 4.344 4.120 0.000 0.000 0.284 1687 V C -0.359 175.806 176.094 0.119 0.000 1.018 1687 V CA -0.741 61.633 62.300 0.124 0.000 0.841 1687 V CB 1.594 33.463 31.823 0.076 0.000 0.991 1687 V HN 0.523 nan 8.190 nan 0.000 0.437 1688 V N 6.684 126.686 119.914 0.147 0.000 2.334 1688 V HA 0.403 4.523 4.120 0.000 0.000 0.267 1688 V C 0.226 176.381 176.094 0.101 0.000 1.040 1688 V CA -0.290 62.099 62.300 0.149 0.000 0.866 1688 V CB 1.118 33.080 31.823 0.231 0.000 1.019 1688 V HN 0.706 nan 8.190 nan 0.000 0.468 1689 M N 4.031 123.671 119.600 0.066 0.000 2.363 1689 M HA 0.450 4.930 4.480 0.000 0.000 0.343 1689 M C -0.159 176.141 176.300 -0.001 0.000 1.165 1689 M CA -1.089 54.222 55.300 0.018 0.000 1.046 1689 M CB 1.438 34.039 32.600 0.002 0.000 1.648 1689 M HN 0.463 nan 8.290 nan 0.000 0.452 1690 K N 2.667 123.035 120.400 -0.053 0.000 2.349 1690 K HA 0.286 4.606 4.320 0.000 0.000 0.288 1690 K C -0.395 176.167 176.600 -0.062 0.000 1.058 1690 K CA 0.104 56.347 56.287 -0.074 0.000 0.953 1690 K CB 0.374 32.799 32.500 -0.125 0.000 0.997 1690 K HN 0.834 nan 8.250 nan 0.000 0.477 1691 T N 0.444 114.966 114.554 -0.054 0.000 2.888 1691 T HA 0.497 4.847 4.350 0.000 0.000 0.288 1691 T C -0.312 174.436 174.700 0.080 0.000 1.063 1691 T CA -0.888 61.230 62.100 0.030 0.000 1.010 1691 T CB 1.032 69.981 68.868 0.134 0.000 1.214 1691 T HN 0.580 nan 8.240 nan 0.000 0.533 1692 D N 0.450 120.955 120.400 0.174 0.000 2.425 1692 D HA 0.484 5.124 4.640 0.000 0.000 0.274 1692 D C 1.695 178.278 176.300 0.472 0.000 1.242 1692 D CA -0.260 53.891 54.000 0.252 0.000 1.060 1692 D CB -0.341 40.549 40.800 0.151 0.000 1.112 1692 D HN 0.691 nan 8.370 nan 0.000 0.561 1693 A N -1.006 122.014 122.820 0.333 0.000 2.015 1693 A HA -0.120 4.200 4.320 0.000 0.000 0.219 1693 A C 1.831 179.395 177.584 -0.033 0.000 1.163 1693 A CA 1.192 53.334 52.037 0.176 0.000 0.646 1693 A CB -0.852 18.159 19.000 0.020 0.000 0.806 1693 A HN 0.593 nan 8.150 nan 0.000 0.448 1694 E N -1.300 118.915 120.200 0.025 0.000 2.502 1694 E HA 0.186 4.536 4.350 0.000 0.000 0.194 1694 E C -0.571 176.056 176.600 0.045 0.000 1.062 1694 E CA -0.315 56.053 56.400 -0.055 0.000 0.867 1694 E CB -0.552 29.148 29.700 -0.001 0.000 0.888 1694 E HN 0.562 nan 8.360 nan 0.000 0.510 1695 F N -0.854 119.162 119.950 0.110 0.000 3.074 1695 F HA -0.237 4.290 4.527 0.000 0.000 0.287 1695 F C -0.664 175.158 175.800 0.037 0.000 0.932 1695 F CA -0.592 57.471 58.000 0.105 0.000 0.995 1695 F CB -1.603 37.449 39.000 0.087 0.000 0.966 1695 F HN -0.143 nan 8.300 nan 0.000 0.721 1696 V N 0.475 120.504 119.914 0.192 0.000 2.409 1696 V HA 0.425 4.545 4.120 0.000 0.000 0.291 1696 V C 0.559 176.656 176.094 0.004 0.000 1.020 1696 V CA -0.607 61.732 62.300 0.065 0.000 0.848 1696 V CB 1.546 33.397 31.823 0.047 0.000 0.990 1696 V HN 0.493 nan 8.190 nan 0.000 0.430 1697 C N 2.966 122.204 119.300 -0.104 0.000 2.656 1697 C HA 0.776 5.236 4.460 0.000 0.000 0.404 1697 C C 0.039 174.872 174.990 -0.261 0.000 1.423 1697 C CA -0.852 58.055 59.018 -0.185 0.000 1.784 1697 C CB 1.221 28.805 27.740 -0.261 0.000 2.093 1697 C HN 0.826 nan 8.230 nan 0.000 0.492 1698 E N -0.069 119.967 120.200 -0.272 0.000 2.250 1698 E HA 0.373 4.723 4.350 0.000 0.000 0.265 1698 E C -0.875 175.466 176.600 -0.432 0.000 1.033 1698 E CA -0.505 55.740 56.400 -0.257 0.000 0.888 1698 E CB 0.989 30.606 29.700 -0.139 0.000 1.151 1698 E HN 0.480 nan 8.360 nan 0.000 0.412 1699 R N 1.257 121.560 120.500 -0.328 0.000 2.242 1699 R HA 0.140 4.480 4.340 0.000 0.000 0.334 1699 R C 0.105 176.251 176.300 -0.257 0.000 1.071 1699 R CA 0.088 55.953 56.100 -0.391 0.000 0.922 1699 R CB 0.411 30.581 30.300 -0.217 0.000 1.023 1699 R HN 0.525 nan 8.270 nan 0.000 0.458 1700 T N -0.644 113.769 114.554 -0.235 0.000 2.938 1700 T HA 0.219 4.569 4.350 0.000 0.000 0.285 1700 T C 0.863 175.546 174.700 -0.028 0.000 1.028 1700 T CA -1.007 61.049 62.100 -0.072 0.000 1.005 1700 T CB 0.999 69.852 68.868 -0.025 0.000 1.157 1700 T HN 0.354 nan 8.240 nan 0.000 0.550 1701 L N 0.685 121.985 121.223 0.128 0.000 2.056 1701 L HA 0.175 4.515 4.340 0.000 0.000 0.207 1701 L C 2.550 179.510 176.870 0.151 0.000 1.078 1701 L CA 1.786 56.764 54.840 0.230 0.000 0.749 1701 L CB -0.852 41.318 42.059 0.185 0.000 0.901 1701 L HN 0.764 nan 8.230 nan 0.000 0.433 1702 K N -1.713 118.745 120.400 0.096 0.000 2.097 1702 K HA -0.236 4.084 4.320 0.000 0.000 0.206 1702 K C 2.100 178.735 176.600 0.058 0.000 1.049 1702 K CA 1.780 58.113 56.287 0.077 0.000 0.933 1702 K CB -0.431 32.115 32.500 0.077 0.000 0.717 1702 K HN 0.399 nan 8.250 nan 0.000 0.442 1703 Y N 0.461 120.695 120.300 -0.110 0.000 2.145 1703 Y HA -0.202 4.349 4.550 0.000 0.000 0.286 1703 Y C 1.628 177.447 175.900 -0.135 0.000 1.145 1703 Y CA 1.422 59.417 58.100 -0.174 0.000 1.148 1703 Y CB -0.459 37.816 38.460 -0.308 0.000 0.981 1703 Y HN -0.039 nan 8.280 nan 0.000 0.507 1704 F N -0.228 119.625 119.950 -0.160 0.000 2.102 1704 F HA -0.243 4.284 4.527 0.000 0.000 0.298 1704 F C 2.287 177.923 175.800 -0.273 0.000 1.105 1704 F CA 1.206 59.043 58.000 -0.271 0.000 1.239 1704 F CB -0.464 38.474 39.000 -0.104 0.000 0.991 1704 F HN 0.013 nan 8.300 nan 0.000 0.474 1705 L N -0.441 120.776 121.223 -0.011 0.000 2.201 1705 L HA -0.126 4.214 4.340 0.000 0.000 0.212 1705 L C 2.695 179.438 176.870 -0.212 0.000 1.105 1705 L CA 1.072 55.804 54.840 -0.180 0.000 0.775 1705 L CB -1.155 40.788 42.059 -0.193 0.000 0.913 1705 L HN 0.231 nan 8.230 nan 0.000 0.440 1706 G N 0.283 108.987 108.800 -0.161 0.000 2.408 1706 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 1706 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 1706 G C 1.568 176.333 174.900 -0.225 0.000 1.150 1706 G CA 0.508 45.513 45.100 -0.158 0.000 0.776 1706 G HN 0.268 nan 8.290 nan 0.000 0.542 1707 I N 1.237 121.642 120.570 -0.276 0.000 2.193 1707 I HA -0.098 4.072 4.170 0.000 0.000 0.240 1707 I C 3.284 179.235 176.117 -0.275 0.000 1.084 1707 I CA 0.986 62.110 61.300 -0.293 0.000 1.365 1707 I CB -0.356 37.472 38.000 -0.285 0.000 1.064 1707 I HN 0.224 nan 8.210 nan 0.000 0.410 1708 A N 0.998 123.700 122.820 -0.197 0.000 1.972 1708 A HA -0.109 4.211 4.320 0.000 0.000 0.219 1708 A C 2.327 179.775 177.584 -0.226 0.000 1.169 1708 A CA 1.862 53.803 52.037 -0.160 0.000 0.635 1708 A CB -1.236 17.647 19.000 -0.195 0.000 0.810 1708 A HN 0.501 nan 8.150 nan 0.000 0.446 1709 G N -1.826 106.811 108.800 -0.273 0.000 2.623 1709 G HA2 0.327 4.287 3.960 0.000 0.000 0.214 1709 G HA3 0.327 4.287 3.960 0.000 0.000 0.214 1709 G C 1.195 175.954 174.900 -0.234 0.000 1.138 1709 G CA 0.549 45.501 45.100 -0.247 0.000 0.794 1709 G HN 1.654 nan 8.290 nan 0.000 0.535 1710 G N -0.361 108.259 108.800 -0.301 0.000 2.160 1710 G HA2 -0.268 3.693 3.960 0.000 0.000 0.244 1710 G HA3 -0.268 3.693 3.960 0.000 0.000 0.244 1710 G C 0.346 175.030 174.900 -0.359 0.000 1.022 1710 G CA 0.582 45.463 45.100 -0.365 0.000 0.741 1710 G HN 0.629 nan 8.290 nan 0.000 0.508 1711 K N -1.462 118.760 120.400 -0.297 0.000 2.102 1711 K HA 0.411 4.731 4.320 0.000 0.000 0.244 1711 K C 0.168 176.584 176.600 -0.306 0.000 1.021 1711 K CA -0.773 55.355 56.287 -0.265 0.000 0.913 1711 K CB 0.533 32.945 32.500 -0.145 0.000 1.062 1711 K HN 0.243 nan 8.250 nan 0.000 0.485 1712 W N 2.009 123.077 121.300 -0.387 0.000 2.666 1712 W HA 0.118 4.778 4.660 0.000 0.000 0.365 1712 W C -0.599 175.718 176.519 -0.337 0.000 1.224 1712 W CA -0.750 56.309 57.345 -0.476 0.000 1.515 1712 W CB 0.276 29.184 29.460 -0.920 0.000 1.562 1712 W HN 0.069 nan 8.180 nan 0.000 0.455 1713 V N 5.917 125.841 119.914 0.017 0.000 2.405 1713 V HA 0.212 4.332 4.120 0.000 0.000 0.264 1713 V C 0.159 176.265 176.094 0.019 0.000 1.048 1713 V CA -0.560 61.752 62.300 0.021 0.000 0.966 1713 V CB 0.511 32.345 31.823 0.018 0.000 1.015 1713 V HN 0.144 nan 8.190 nan 0.000 0.477 1714 V N 4.051 123.951 119.914 -0.024 0.000 2.789 1714 V HA 0.449 4.569 4.120 0.000 0.000 0.311 1714 V C 0.234 176.283 176.094 -0.074 0.000 1.073 1714 V CA -0.392 61.832 62.300 -0.127 0.000 0.921 1714 V CB 2.617 34.237 31.823 -0.339 0.000 1.009 1714 V HN 0.911 nan 8.190 nan 0.000 0.426 1715 S N 3.077 118.683 115.700 -0.157 0.000 2.576 1715 S HA 0.103 4.573 4.470 0.000 0.000 0.276 1715 S C 0.849 175.460 174.600 0.018 0.000 1.339 1715 S CA 0.204 58.328 58.200 -0.126 0.000 1.039 1715 S CB 0.323 63.282 63.200 -0.401 0.000 0.902 1715 S HN 0.793 nan 8.310 nan 0.000 0.516 1716 Y N 4.612 124.838 120.300 -0.124 0.000 2.403 1716 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 1716 Y C 1.261 177.091 175.900 -0.116 0.000 1.143 1716 Y CA 1.383 59.409 58.100 -0.124 0.000 1.257 1716 Y CB -0.333 38.020 38.460 -0.179 0.000 0.984 1716 Y HN 0.814 nan 8.280 nan 0.000 0.550 1717 F N -1.131 118.720 119.950 -0.165 0.000 2.250 1717 F HA -0.269 4.259 4.527 0.000 0.000 0.301 1717 F C 1.993 177.584 175.800 -0.348 0.000 1.077 1717 F CA 0.863 58.751 58.000 -0.187 0.000 1.348 1717 F CB -0.464 38.658 39.000 0.204 0.000 1.040 1717 F HN 0.327 nan 8.300 nan 0.000 0.509 1718 W N 0.407 121.418 121.300 -0.481 0.000 2.392 1718 W HA -0.149 4.511 4.660 0.000 0.000 0.279 1718 W C 1.767 177.796 176.519 -0.816 0.000 1.225 1718 W CA 1.236 57.975 57.345 -1.010 0.000 1.233 1718 W CB -0.376 28.674 29.460 -0.683 0.000 1.122 1718 W HN -0.217 nan 8.180 nan 0.000 0.561 1719 V N 0.360 119.831 119.914 -0.740 0.000 2.331 1719 V HA -0.251 3.870 4.120 0.000 0.000 0.242 1719 V C 2.647 178.210 176.094 -0.886 0.000 1.034 1719 V CA 2.485 64.103 62.300 -1.136 0.000 1.027 1719 V CB -1.441 29.929 31.823 -0.755 0.000 0.667 1719 V HN 0.357 nan 8.190 nan 0.000 0.457 1720 T N -1.668 112.496 114.554 -0.650 0.000 2.821 1720 T HA -0.275 4.075 4.350 0.000 0.000 0.267 1720 T C 1.823 176.342 174.700 -0.301 0.000 1.046 1720 T CA 1.834 63.679 62.100 -0.425 0.000 1.139 1720 T CB -0.289 68.377 68.868 -0.336 0.000 0.871 1720 T HN 0.339 nan 8.240 nan 0.000 0.454 1721 Q N 0.497 120.119 119.800 -0.296 0.000 2.311 1721 Q HA 0.207 4.547 4.340 0.000 0.000 0.203 1721 Q C 2.475 178.304 176.000 -0.285 0.000 0.954 1721 Q CA 0.901 56.580 55.803 -0.207 0.000 0.885 1721 Q CB -0.251 28.453 28.738 -0.057 0.000 0.963 1721 Q HN 0.542 nan 8.270 nan 0.000 0.471 1722 S N -0.530 114.869 115.700 -0.502 0.000 2.436 1722 S HA 0.032 4.502 4.470 0.000 0.000 0.228 1722 S C 1.583 176.012 174.600 -0.286 0.000 1.014 1722 S CA 0.359 58.281 58.200 -0.464 0.000 0.950 1722 S CB 0.002 62.731 63.200 -0.786 0.000 0.784 1722 S HN 0.326 nan 8.310 nan 0.000 0.504 1723 I N 1.951 122.337 120.570 -0.307 0.000 2.252 1723 I HA -0.164 4.006 4.170 0.000 0.000 0.245 1723 I C 2.762 178.815 176.117 -0.107 0.000 1.102 1723 I CA 1.541 62.744 61.300 -0.161 0.000 1.385 1723 I CB -0.236 37.658 38.000 -0.176 0.000 1.064 1723 I HN 0.276 nan 8.210 nan 0.000 0.414 1724 K N 0.021 120.349 120.400 -0.119 0.000 2.103 1724 K HA -0.071 4.249 4.320 0.000 0.000 0.204 1724 K C 1.821 178.386 176.600 -0.059 0.000 1.052 1724 K CA 1.361 57.603 56.287 -0.076 0.000 0.945 1724 K CB -0.675 31.784 32.500 -0.069 0.000 0.722 1724 K HN 0.411 nan 8.250 nan 0.000 0.443 1725 E N -1.391 118.766 120.200 -0.071 0.000 2.478 1725 E HA 0.043 4.393 4.350 0.000 0.000 0.194 1725 E C 1.575 178.154 176.600 -0.036 0.000 1.045 1725 E CA 0.628 57.000 56.400 -0.046 0.000 0.868 1725 E CB 0.290 29.966 29.700 -0.040 0.000 0.885 1725 E HN 0.520 nan 8.360 nan 0.000 0.505 1726 R N -0.891 119.585 120.500 -0.039 0.000 4.002 1726 R HA -0.261 4.079 4.340 0.000 0.000 0.443 1726 R C 0.885 177.199 176.300 0.023 0.000 0.770 1726 R CA 2.228 58.320 56.100 -0.012 0.000 1.648 1726 R CB -2.645 27.643 30.300 -0.019 0.000 2.287 1726 R HN 0.348 nan 8.270 nan 0.000 0.454 1727 K N 0.599 121.004 120.400 0.009 0.000 2.095 1727 K HA 0.865 5.185 4.320 0.000 0.000 0.252 1727 K C 0.374 176.961 176.600 -0.022 0.000 0.977 1727 K CA 0.003 56.310 56.287 0.034 0.000 0.900 1727 K CB 1.034 33.544 32.500 0.017 0.000 1.060 1727 K HN 0.671 nan 8.250 nan 0.000 0.449 1728 M N 3.551 123.133 119.600 -0.030 0.000 2.108 1728 M HA 0.292 4.772 4.480 0.000 0.000 0.347 1728 M C -0.836 175.391 176.300 -0.123 0.000 1.326 1728 M CA -0.397 54.763 55.300 -0.234 0.000 1.126 1728 M CB -0.329 32.038 32.600 -0.388 0.000 1.606 1728 M HN 0.639 nan 8.290 nan 0.000 0.462 1729 L N 3.455 124.563 121.223 -0.190 0.000 2.479 1729 L HA 0.260 4.600 4.340 0.000 0.000 0.249 1729 L C 0.907 177.973 176.870 0.326 0.000 1.178 1729 L CA -0.502 54.367 54.840 0.048 0.000 0.811 1729 L CB 0.258 42.338 42.059 0.035 0.000 1.187 1729 L HN 0.630 nan 8.230 nan 0.000 0.480 1730 N N 0.268 119.165 118.700 0.327 0.000 2.497 1730 N HA -0.006 4.734 4.740 0.000 0.000 0.271 1730 N C 0.440 176.100 175.510 0.250 0.000 1.142 1730 N CA 0.107 53.317 53.050 0.266 0.000 0.965 1730 N CB 1.402 39.997 38.487 0.180 0.000 1.077 1730 N HN 0.489 nan 8.380 nan 0.000 0.462 1731 E N 1.576 121.668 120.200 -0.180 0.000 2.150 1731 E HA -0.136 4.214 4.350 0.000 0.000 0.193 1731 E C 1.022 177.309 176.600 -0.522 0.000 0.985 1731 E CA 1.182 57.071 56.400 -0.852 0.000 0.814 1731 E CB -0.099 28.397 29.700 -2.007 0.000 0.752 1731 E HN 0.621 nan 8.360 nan 0.000 0.466 1732 H N -0.173 118.722 119.070 -0.293 0.000 2.321 1732 H HA -0.151 4.405 4.556 0.000 0.000 0.295 1732 H C 1.837 177.190 175.328 0.043 0.000 1.102 1732 H CA 2.064 58.138 56.048 0.043 0.000 1.266 1732 H CB -0.464 29.370 29.762 0.120 0.000 1.363 1732 H HN 0.443 nan 8.280 nan 0.000 0.492 1733 D N -1.349 119.143 120.400 0.153 0.000 2.319 1733 D HA 0.108 4.748 4.640 0.000 0.000 0.230 1733 D C 0.718 176.871 176.300 -0.245 0.000 1.094 1733 D CA 0.158 54.145 54.000 -0.021 0.000 0.856 1733 D CB -0.615 40.132 40.800 -0.088 0.000 0.915 1733 D HN 0.389 nan 8.370 nan 0.000 0.517 1734 F N -0.656 119.304 119.950 0.016 0.000 2.838 1734 F HA 0.224 4.751 4.527 0.000 0.000 0.329 1734 F C 0.733 176.288 175.800 -0.408 0.000 1.116 1734 F CA -0.629 57.243 58.000 -0.214 0.000 1.155 1734 F CB 0.819 39.735 39.000 -0.139 0.000 1.106 1734 F HN 0.048 nan 8.300 nan 0.000 0.538 1735 E N 2.263 122.425 120.200 -0.063 0.000 2.414 1735 E HA 0.191 4.541 4.350 0.000 0.000 0.263 1735 E C 0.068 176.666 176.600 -0.004 0.000 1.000 1735 E CA -0.333 56.057 56.400 -0.017 0.000 0.914 1735 E CB 1.204 30.971 29.700 0.112 0.000 0.948 1735 E HN 0.094 nan 8.360 nan 0.000 0.444 1736 V N 4.520 124.429 119.914 -0.008 0.000 2.655 1736 V HA 0.106 4.227 4.120 0.000 0.000 0.300 1736 V C 0.801 176.940 176.094 0.074 0.000 1.044 1736 V CA 0.088 62.417 62.300 0.048 0.000 1.095 1736 V CB 1.304 33.153 31.823 0.043 0.000 0.952 1736 V HN 0.844 nan 8.190 nan 0.000 0.485 1737 R N 3.524 124.092 120.500 0.112 0.000 2.297 1737 R HA 0.390 4.730 4.340 0.000 0.000 0.197 1737 R C 0.796 177.015 176.300 -0.136 0.000 0.943 1737 R CA 0.711 56.831 56.100 0.032 0.000 1.038 1737 R CB 0.545 30.897 30.300 0.087 0.000 0.957 1737 R HN 1.142 nan 8.270 nan 0.000 0.484 1738 G N 0.914 109.624 108.800 -0.150 0.000 2.359 1738 G HA2 -0.041 3.919 3.960 0.000 0.000 0.293 1738 G HA3 -0.041 3.919 3.960 0.000 0.000 0.293 1738 G C -2.072 172.786 174.900 -0.071 0.000 1.300 1738 G CA -0.709 44.183 45.100 -0.348 0.000 0.888 1738 G HN 0.211 nan 8.290 nan 0.000 0.541 1739 D N -1.840 118.627 120.400 0.111 0.000 2.490 1739 D HA 0.555 5.195 4.640 0.000 0.000 0.232 1739 D C 1.075 177.413 176.300 0.063 0.000 1.053 1739 D CA -0.227 53.776 54.000 0.005 0.000 0.914 1739 D CB 2.094 42.851 40.800 -0.071 0.000 1.431 1739 D HN 0.845 nan 8.370 nan 0.000 0.483 1740 V N 1.500 121.407 119.914 -0.011 0.000 2.688 1740 V HA -0.187 3.933 4.120 0.000 0.000 0.256 1740 V C 1.270 177.394 176.094 0.051 0.000 1.084 1740 V CA 1.771 64.082 62.300 0.017 0.000 1.103 1740 V CB -0.210 31.607 31.823 -0.010 0.000 0.688 1740 V HN 0.612 nan 8.190 nan 0.000 0.480 1741 V N 0.027 119.982 119.914 0.069 0.000 2.436 1741 V HA -0.012 4.109 4.120 0.000 0.000 0.240 1741 V C 2.113 178.266 176.094 0.098 0.000 1.040 1741 V CA 1.866 64.219 62.300 0.088 0.000 1.052 1741 V CB -0.535 31.353 31.823 0.109 0.000 0.707 1741 V HN 0.540 nan 8.190 nan 0.000 0.469 1742 N N 0.095 118.865 118.700 0.117 0.000 2.402 1742 N HA 0.188 4.928 4.740 0.000 0.000 0.174 1742 N C 0.753 176.304 175.510 0.069 0.000 1.027 1742 N CA 1.204 54.278 53.050 0.040 0.000 0.891 1742 N CB 1.065 39.494 38.487 -0.097 0.000 1.016 1742 N HN 0.523 nan 8.380 nan 0.000 0.439 1743 G N -0.081 108.880 108.800 0.269 0.000 2.429 1743 G HA2 0.143 4.103 3.960 0.000 0.000 0.300 1743 G HA3 0.143 4.103 3.960 0.000 0.000 0.300 1743 G C -0.209 174.873 174.900 0.302 0.000 1.598 1743 G CA -0.700 44.602 45.100 0.337 0.000 0.863 1743 G HN -0.023 nan 8.290 nan 0.000 0.614 1744 R N 0.366 120.954 120.500 0.147 0.000 2.275 1744 R HA 0.124 4.465 4.340 0.000 0.000 0.199 1744 R C 0.661 176.973 176.300 0.019 0.000 0.989 1744 R CA 0.446 56.586 56.100 0.065 0.000 1.016 1744 R CB 0.328 30.659 30.300 0.050 0.000 0.918 1744 R HN 0.406 nan 8.270 nan 0.000 0.473 1745 N N 0.252 118.977 118.700 0.041 0.000 2.113 1745 N HA -0.032 4.709 4.740 0.000 0.000 0.223 1745 N C -0.392 175.130 175.510 0.019 0.000 1.310 1745 N CA -0.070 52.989 53.050 0.013 0.000 0.896 1745 N CB 0.565 39.074 38.487 0.036 0.000 1.097 1745 N HN 0.354 nan 8.380 nan 0.000 0.507 1746 H N 0.969 120.076 119.070 0.061 0.000 3.046 1746 H HA 0.091 4.647 4.556 0.000 0.000 0.303 1746 H C -0.181 175.188 175.328 0.067 0.000 1.002 1746 H CA 0.461 56.546 56.048 0.062 0.000 1.460 1746 H CB 0.632 30.437 29.762 0.072 0.000 1.493 1746 H HN -0.010 nan 8.280 nan 0.000 0.559 1747 Q N 3.384 123.199 119.800 0.025 0.000 2.414 1747 Q HA 0.107 4.447 4.340 0.000 0.000 0.286 1747 Q C 1.793 177.803 176.000 0.017 0.000 0.941 1747 Q CA 0.091 55.878 55.803 -0.026 0.000 0.951 1747 Q CB -0.061 28.677 28.738 -0.001 0.000 1.188 1747 Q HN 1.050 nan 8.270 nan 0.000 0.418 1748 G N 2.004 110.882 108.800 0.130 0.000 2.808 1748 G HA2 -0.313 3.647 3.960 0.000 0.000 0.225 1748 G HA3 -0.313 3.647 3.960 0.000 0.000 0.225 1748 G C -1.078 173.827 174.900 0.009 0.000 1.210 1748 G CA 0.949 46.175 45.100 0.210 0.000 0.777 1748 G HN 0.433 nan 8.290 nan 0.000 0.640 1749 P HA -0.037 nan 4.420 nan 0.000 0.216 1749 P C 2.178 179.361 177.300 -0.196 0.000 1.153 1749 P CA 3.056 66.076 63.100 -0.133 0.000 0.858 1749 P CB -0.272 31.392 31.700 -0.060 0.000 0.789 1750 K N 0.028 120.347 120.400 -0.136 0.000 2.057 1750 K HA -0.118 4.202 4.320 0.000 0.000 0.206 1750 K C 2.360 178.849 176.600 -0.185 0.000 1.050 1750 K CA 2.215 58.403 56.287 -0.164 0.000 0.935 1750 K CB -2.073 30.376 32.500 -0.085 0.000 0.715 1750 K HN 0.212 nan 8.250 nan 0.000 0.439 1751 R N 0.457 120.880 120.500 -0.128 0.000 2.148 1751 R HA 0.409 4.749 4.340 0.000 0.000 0.227 1751 R C 2.702 178.854 176.300 -0.247 0.000 1.103 1751 R CA 1.707 57.747 56.100 -0.100 0.000 0.983 1751 R CB -1.263 29.050 30.300 0.022 0.000 0.874 1751 R HN 0.765 nan 8.270 nan 0.000 0.451 1752 A N 2.045 124.563 122.820 -0.504 0.000 1.872 1752 A HA -0.128 4.192 4.320 0.000 0.000 0.214 1752 A C 2.375 179.563 177.584 -0.660 0.000 1.187 1752 A CA 1.408 52.809 52.037 -1.060 0.000 0.614 1752 A CB -0.297 18.023 19.000 -1.135 0.000 0.826 1752 A HN 0.685 nan 8.150 nan 0.000 0.442 1753 R N -0.810 119.392 120.500 -0.496 0.000 2.148 1753 R HA 0.066 4.406 4.340 0.000 0.000 0.223 1753 R C 1.907 178.007 176.300 -0.334 0.000 1.088 1753 R CA 1.497 57.331 56.100 -0.444 0.000 0.985 1753 R CB -0.727 29.229 30.300 -0.574 0.000 0.880 1753 R HN 0.457 nan 8.270 nan 0.000 0.451 1754 E N 2.113 122.147 120.200 -0.278 0.000 2.046 1754 E HA -0.058 4.293 4.350 0.000 0.000 0.190 1754 E C 1.145 177.665 176.600 -0.133 0.000 0.982 1754 E CA 1.093 57.388 56.400 -0.176 0.000 0.800 1754 E CB -0.185 29.440 29.700 -0.125 0.000 0.756 1754 E HN 0.575 nan 8.360 nan 0.000 0.449 1755 S N 0.058 115.679 115.700 -0.132 0.000 2.488 1755 S HA 0.471 4.941 4.470 0.000 0.000 0.310 1755 S C 0.225 174.786 174.600 -0.064 0.000 1.093 1755 S CA -0.725 57.442 58.200 -0.054 0.000 1.129 1755 S CB 1.599 64.818 63.200 0.033 0.000 0.989 1755 S HN 0.264 nan 8.310 nan 0.000 0.479 1756 Q N 2.205 121.961 119.800 -0.073 0.000 2.353 1756 Q HA 0.112 4.452 4.340 0.000 0.000 0.240 1756 Q C 1.869 177.856 176.000 -0.021 0.000 0.868 1756 Q CA 1.179 56.945 55.803 -0.061 0.000 0.944 1756 Q CB -0.327 28.350 28.738 -0.101 0.000 1.104 1756 Q HN 0.914 nan 8.270 nan 0.000 0.531 1757 D N 1.076 121.464 120.400 -0.019 0.000 2.117 1757 D HA -0.070 4.570 4.640 0.000 0.000 0.198 1757 D C 1.177 177.481 176.300 0.007 0.000 0.982 1757 D CA 1.654 55.650 54.000 -0.006 0.000 0.828 1757 D CB -0.197 40.598 40.800 -0.009 0.000 0.967 1757 D HN 0.262 nan 8.370 nan 0.000 0.464 1758 R N 0.261 120.771 120.500 0.016 0.000 2.265 1758 R HA 0.635 4.975 4.340 0.000 0.000 0.328 1758 R C -0.337 175.991 176.300 0.047 0.000 0.969 1758 R CA -0.613 55.500 56.100 0.022 0.000 0.832 1758 R CB -0.013 30.297 30.300 0.017 0.000 1.139 1758 R HN 0.471 nan 8.270 nan 0.000 0.457 1759 K N 1.889 122.299 120.400 0.017 0.000 2.207 1759 K HA 0.382 4.702 4.320 0.000 0.000 0.255 1759 K C 1.205 177.694 176.600 -0.185 0.000 0.941 1759 K CA -0.545 55.736 56.287 -0.010 0.000 0.825 1759 K CB 1.975 34.487 32.500 0.019 0.000 1.119 1759 K HN 0.629 nan 8.250 nan 0.000 0.430 1760 I N -1.671 118.579 120.570 -0.532 0.000 2.454 1760 I HA -0.086 4.084 4.170 0.000 0.000 0.254 1760 I C 0.569 176.469 176.117 -0.361 0.000 1.156 1760 I CA 1.297 62.199 61.300 -0.663 0.000 1.433 1760 I CB -0.164 37.103 38.000 -1.222 0.000 1.082 1760 I HN 0.402 nan 8.210 nan 0.000 0.432 1761 F N 0.522 120.392 119.950 -0.133 0.000 2.850 1761 F HA 0.454 4.982 4.527 0.000 0.000 0.306 1761 F C 2.411 178.220 175.800 0.014 0.000 1.162 1761 F CA -0.360 57.624 58.000 -0.027 0.000 1.327 1761 F CB -0.074 38.913 39.000 -0.021 0.000 0.953 1761 F HN -0.019 nan 8.300 nan 0.000 0.507 1762 R N 1.110 121.690 120.500 0.133 0.000 2.159 1762 R HA -0.199 4.141 4.340 0.000 0.000 0.252 1762 R C 1.674 178.028 176.300 0.090 0.000 1.144 1762 R CA 1.769 57.921 56.100 0.085 0.000 0.961 1762 R CB -1.697 28.631 30.300 0.048 0.000 0.877 1762 R HN 0.429 nan 8.270 nan 0.000 0.444 1763 G N -0.409 108.451 108.800 0.101 0.000 4.959 1763 G HA2 0.527 4.488 3.960 0.000 0.000 0.297 1763 G HA3 0.527 4.488 3.960 0.000 0.000 0.297 1763 G C -0.414 174.533 174.900 0.078 0.000 1.351 1763 G CA -0.410 44.725 45.100 0.060 0.000 1.016 1763 G HN 0.325 nan 8.290 nan 0.000 0.592 1764 L N -0.461 120.834 121.223 0.121 0.000 2.370 1764 L HA 0.585 4.926 4.340 0.000 0.000 0.266 1764 L C -0.417 176.521 176.870 0.112 0.000 1.002 1764 L CA -0.925 53.986 54.840 0.119 0.000 0.818 1764 L CB 2.954 45.096 42.059 0.139 0.000 1.325 1764 L HN 0.051 nan 8.230 nan 0.000 0.418 1765 E N 2.743 123.016 120.200 0.121 0.000 2.092 1765 E HA 0.508 4.858 4.350 0.000 0.000 0.271 1765 E C -1.190 175.582 176.600 0.286 0.000 0.919 1765 E CA -0.400 56.127 56.400 0.213 0.000 0.760 1765 E CB 1.827 31.715 29.700 0.313 0.000 1.106 1765 E HN 0.401 nan 8.360 nan 0.000 0.408 1766 I N 3.143 123.839 120.570 0.210 0.000 2.378 1766 I HA 0.237 4.407 4.170 0.000 0.000 0.291 1766 I C -0.532 175.680 176.117 0.157 0.000 0.992 1766 I CA -0.659 60.746 61.300 0.175 0.000 1.154 1766 I CB 1.458 39.502 38.000 0.074 0.000 1.315 1766 I HN 0.481 nan 8.210 nan 0.000 0.448 1767 C N 7.179 126.598 119.300 0.199 0.000 2.319 1767 C HA 0.525 4.985 4.460 0.000 0.000 0.323 1767 C C 0.233 175.330 174.990 0.178 0.000 1.277 1767 C CA -0.579 58.492 59.018 0.089 0.000 1.517 1767 C CB -0.368 27.313 27.740 -0.099 0.000 2.206 1767 C HN 0.867 nan 8.230 nan 0.000 0.486 1768 C N 5.182 124.574 119.300 0.153 0.000 2.514 1768 C HA 0.427 4.888 4.460 0.000 0.000 0.392 1768 C C -0.394 174.842 174.990 0.409 0.000 1.294 1768 C CA -0.083 59.095 59.018 0.266 0.000 1.957 1768 C CB -0.884 26.863 27.740 0.012 0.000 2.541 1768 C HN 0.849 nan 8.230 nan 0.000 0.569 1769 Y N 1.691 122.236 120.300 0.408 0.000 2.477 1769 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 1769 Y C 0.527 176.592 175.900 0.276 0.000 0.981 1769 Y CA 1.133 59.415 58.100 0.304 0.000 1.033 1769 Y CB 1.425 40.048 38.460 0.271 0.000 1.245 1769 Y HN 1.101 nan 8.280 nan 0.000 0.455 1770 G N 4.857 113.410 108.800 -0.410 0.000 2.645 1770 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 1770 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 1770 G C -2.839 171.734 174.900 -0.546 0.000 1.331 1770 G CA -0.654 44.052 45.100 -0.657 0.000 0.890 1770 G HN 0.625 nan 8.290 nan 0.000 0.572 1771 P HA 0.650 nan 4.420 nan 0.000 0.274 1771 P C -0.887 176.071 177.300 -0.570 0.000 1.231 1771 P CA 0.075 62.854 63.100 -0.535 0.000 0.790 1771 P CB 0.595 31.943 31.700 -0.587 0.000 0.951 1772 F N -0.762 119.130 119.950 -0.097 0.000 2.601 1772 F HA 0.272 4.799 4.527 0.000 0.000 0.309 1772 F C 1.506 177.297 175.800 -0.015 0.000 1.089 1772 F CA -0.187 57.800 58.000 -0.023 0.000 0.940 1772 F CB 2.156 41.151 39.000 -0.008 0.000 1.273 1772 F HN 0.307 nan 8.300 nan 0.000 0.450 1773 T N -2.178 112.495 114.554 0.200 0.000 3.523 1773 T HA 0.078 4.428 4.350 0.000 0.000 0.216 1773 T C 1.112 175.877 174.700 0.109 0.000 0.922 1773 T CA 0.425 62.593 62.100 0.113 0.000 1.558 1773 T CB -0.146 68.774 68.868 0.087 0.000 1.424 1773 T HN 0.406 nan 8.240 nan 0.000 0.452 1774 N N 0.738 119.506 118.700 0.114 0.000 2.395 1774 N HA 0.230 4.970 4.740 0.000 0.000 0.175 1774 N C 0.481 176.048 175.510 0.095 0.000 1.029 1774 N CA 0.214 53.320 53.050 0.094 0.000 0.897 1774 N CB -0.027 38.516 38.487 0.094 0.000 0.991 1774 N HN 0.469 nan 8.380 nan 0.000 0.441 1775 M N 2.276 121.941 119.600 0.108 0.000 2.180 1775 M HA 0.341 4.821 4.480 0.000 0.000 0.350 1775 M C -2.576 173.753 176.300 0.048 0.000 1.125 1775 M CA -1.728 53.624 55.300 0.086 0.000 1.031 1775 M CB 1.436 34.086 32.600 0.083 0.000 1.623 1775 M HN -0.245 nan 8.290 nan 0.000 0.451 1776 P HA 0.073 nan 4.420 nan 0.000 0.265 1776 P C 0.079 177.355 177.300 -0.039 0.000 1.193 1776 P CA 0.033 63.141 63.100 0.014 0.000 0.765 1776 P CB 0.596 32.315 31.700 0.031 0.000 0.823 1777 T N 0.944 115.446 114.554 -0.087 0.000 2.708 1777 T HA -0.206 4.144 4.350 0.000 0.000 0.266 1777 T C 1.184 175.816 174.700 -0.114 0.000 1.037 1777 T CA 1.883 63.861 62.100 -0.203 0.000 1.146 1777 T CB -0.975 67.761 68.868 -0.220 0.000 0.865 1777 T HN 0.576 nan 8.240 nan 0.000 0.435 1778 D N 1.196 121.566 120.400 -0.050 0.000 2.265 1778 D HA -0.173 4.468 4.640 0.000 0.000 0.208 1778 D C 2.141 178.480 176.300 0.065 0.000 0.977 1778 D CA 0.768 54.762 54.000 -0.010 0.000 0.871 1778 D CB -0.222 40.564 40.800 -0.024 0.000 0.925 1778 D HN 0.213 nan 8.370 nan 0.000 0.485 1779 Q N -0.294 119.555 119.800 0.082 0.000 2.089 1779 Q HA 0.055 4.395 4.340 0.000 0.000 0.195 1779 Q C 2.276 178.362 176.000 0.143 0.000 0.963 1779 Q CA 0.446 56.364 55.803 0.191 0.000 0.834 1779 Q CB -0.448 28.387 28.738 0.162 0.000 0.906 1779 Q HN 0.402 nan 8.270 nan 0.000 0.452 1780 L N 1.607 122.839 121.223 0.015 0.000 2.131 1780 L HA -0.132 4.208 4.340 0.000 0.000 0.210 1780 L C 1.888 178.742 176.870 -0.026 0.000 1.092 1780 L CA 1.693 56.499 54.840 -0.057 0.000 0.759 1780 L CB -0.218 41.741 42.059 -0.166 0.000 0.903 1780 L HN 0.148 nan 8.230 nan 0.000 0.435 1781 E N -1.350 118.849 120.200 -0.001 0.000 2.106 1781 E HA -0.263 4.087 4.350 0.000 0.000 0.192 1781 E C 1.757 178.450 176.600 0.155 0.000 0.984 1781 E CA 1.316 57.742 56.400 0.043 0.000 0.806 1781 E CB -0.394 29.318 29.700 0.019 0.000 0.750 1781 E HN 0.693 nan 8.360 nan 0.000 0.458 1782 W N 1.486 122.771 121.300 -0.024 0.000 2.388 1782 W HA -0.078 4.582 4.660 0.000 0.000 0.294 1782 W C 2.030 178.555 176.519 0.011 0.000 1.212 1782 W CA 1.041 58.384 57.345 -0.003 0.000 1.271 1782 W CB -0.395 29.063 29.460 -0.004 0.000 1.126 1782 W HN -0.046 nan 8.180 nan 0.000 0.535 1783 M N -0.328 119.251 119.600 -0.035 0.000 2.117 1783 M HA -0.195 4.285 4.480 0.000 0.000 0.262 1783 M C 1.722 177.994 176.300 -0.047 0.000 1.065 1783 M CA 1.977 57.175 55.300 -0.170 0.000 1.114 1783 M CB -0.657 31.869 32.600 -0.123 0.000 1.361 1783 M HN -0.149 nan 8.290 nan 0.000 0.408 1784 V N 0.512 120.451 119.914 0.042 0.000 2.358 1784 V HA -0.288 3.833 4.120 0.000 0.000 0.246 1784 V C 2.253 178.441 176.094 0.158 0.000 1.047 1784 V CA 1.939 64.323 62.300 0.139 0.000 1.035 1784 V CB -0.583 31.271 31.823 0.052 0.000 0.658 1784 V HN 0.591 nan 8.190 nan 0.000 0.452 1785 Q N -1.222 118.652 119.800 0.124 0.000 2.170 1785 Q HA -0.189 4.151 4.340 0.000 0.000 0.203 1785 Q C 2.087 178.144 176.000 0.094 0.000 0.976 1785 Q CA 1.300 57.187 55.803 0.140 0.000 0.858 1785 Q CB -0.076 28.794 28.738 0.219 0.000 0.907 1785 Q HN 0.419 nan 8.270 nan 0.000 0.433 1786 L N -0.804 120.418 121.223 -0.002 0.000 2.291 1786 L HA -0.117 4.223 4.340 0.000 0.000 0.214 1786 L C 1.444 178.292 176.870 -0.036 0.000 1.120 1786 L CA 1.139 55.929 54.840 -0.082 0.000 0.799 1786 L CB -0.104 41.776 42.059 -0.298 0.000 0.925 1786 L HN 0.301 nan 8.230 nan 0.000 0.446 1787 C N -0.237 119.058 119.300 -0.009 0.000 2.614 1787 C HA 0.560 5.020 4.460 0.000 0.000 0.299 1787 C C 1.527 176.525 174.990 0.013 0.000 1.293 1787 C CA -0.121 58.857 59.018 -0.067 0.000 1.713 1787 C CB -1.465 26.054 27.740 -0.368 0.000 1.890 1787 C HN 0.720 nan 8.230 nan 0.000 0.602 1788 G N 1.104 109.948 108.800 0.074 0.000 2.212 1788 G HA2 0.057 4.017 3.960 0.000 0.000 0.255 1788 G HA3 0.057 4.017 3.960 0.000 0.000 0.255 1788 G C 0.041 175.025 174.900 0.141 0.000 1.062 1788 G CA 0.257 45.411 45.100 0.089 0.000 0.815 1788 G HN 0.907 nan 8.290 nan 0.000 0.497 1789 A N -0.682 122.247 122.820 0.182 0.000 2.248 1789 A HA 0.927 5.247 4.320 0.000 0.000 0.316 1789 A C 0.654 178.312 177.584 0.122 0.000 1.101 1789 A CA 0.520 52.660 52.037 0.172 0.000 0.875 1789 A CB 1.429 20.539 19.000 0.183 0.000 1.207 1789 A HN 1.762 nan 8.150 nan 0.000 0.504 1790 S N -0.218 115.548 115.700 0.110 0.000 2.451 1790 S HA 0.540 5.010 4.470 0.000 0.000 0.301 1790 S C -0.770 173.885 174.600 0.091 0.000 1.116 1790 S CA -0.532 57.725 58.200 0.095 0.000 1.093 1790 S CB 0.594 63.849 63.200 0.093 0.000 1.017 1790 S HN 0.760 nan 8.310 nan 0.000 0.482 1791 V N 5.603 125.558 119.914 0.069 0.000 2.407 1791 V HA 0.467 4.588 4.120 0.000 0.000 0.278 1791 V C -0.195 175.907 176.094 0.013 0.000 1.037 1791 V CA -0.606 61.722 62.300 0.047 0.000 0.900 1791 V CB 1.272 33.120 31.823 0.043 0.000 0.983 1791 V HN 0.758 nan 8.190 nan 0.000 0.459 1792 V N 5.844 125.743 119.914 -0.026 0.000 2.459 1792 V HA 0.432 4.552 4.120 0.000 0.000 0.295 1792 V C 0.760 176.781 176.094 -0.122 0.000 1.029 1792 V CA -0.694 61.534 62.300 -0.121 0.000 0.874 1792 V CB 1.878 33.512 31.823 -0.314 0.000 0.985 1792 V HN 0.831 nan 8.190 nan 0.000 0.438 1793 K N 2.006 122.346 120.400 -0.101 0.000 2.361 1793 K HA 0.333 4.653 4.320 0.000 0.000 0.194 1793 K C 0.151 176.716 176.600 -0.058 0.000 1.032 1793 K CA 0.226 56.477 56.287 -0.061 0.000 1.048 1793 K CB 0.858 33.333 32.500 -0.040 0.000 0.842 1793 K HN 0.632 nan 8.250 nan 0.000 0.526 1794 E N 0.622 120.758 120.200 -0.107 0.000 2.314 1794 E HA 0.192 4.542 4.350 0.000 0.000 0.272 1794 E C 0.469 176.972 176.600 -0.162 0.000 0.884 1794 E CA -0.324 56.035 56.400 -0.068 0.000 0.753 1794 E CB 2.298 31.976 29.700 -0.038 0.000 1.213 1794 E HN -0.129 nan 8.360 nan 0.000 0.432 1795 L N 1.157 122.350 121.223 -0.050 0.000 2.191 1795 L HA -0.199 4.141 4.340 0.000 0.000 0.212 1795 L C 2.189 179.033 176.870 -0.044 0.000 1.103 1795 L CA 1.651 56.444 54.840 -0.078 0.000 0.769 1795 L CB -0.154 41.926 42.059 0.036 0.000 0.908 1795 L HN 0.497 nan 8.230 nan 0.000 0.438 1796 S N -2.604 113.086 115.700 -0.017 0.000 2.461 1796 S HA -0.059 4.412 4.470 0.000 0.000 0.228 1796 S C 1.593 176.197 174.600 0.006 0.000 1.005 1796 S CA 0.643 58.858 58.200 0.024 0.000 0.942 1796 S CB -0.071 63.144 63.200 0.025 0.000 0.776 1796 S HN 0.269 nan 8.310 nan 0.000 0.514 1797 S N 1.298 116.945 115.700 -0.088 0.000 2.803 1797 S HA 0.365 4.835 4.470 0.000 0.000 0.228 1797 S C -0.014 174.545 174.600 -0.068 0.000 0.953 1797 S CA -0.452 57.702 58.200 -0.077 0.000 0.983 1797 S CB -0.582 62.560 63.200 -0.096 0.000 0.784 1797 S HN 0.466 nan 8.310 nan 0.000 0.498 1798 F N 2.107 122.069 119.950 0.021 0.000 2.444 1798 F HA 0.148 4.675 4.527 0.000 0.000 0.331 1798 F C 1.461 177.269 175.800 0.013 0.000 1.167 1798 F CA -0.212 57.798 58.000 0.016 0.000 1.262 1798 F CB 0.613 39.620 39.000 0.011 0.000 1.196 1798 F HN -0.000 nan 8.300 nan 0.000 0.583 1804 V N 0.341 120.167 119.914 -0.147 0.000 2.971 1804 V HA 0.495 4.615 4.120 0.000 0.000 0.309 1804 V C -0.660 175.336 176.094 -0.163 0.000 1.130 1804 V CA -1.015 61.155 62.300 -0.217 0.000 0.964 1804 V CB 2.293 34.060 31.823 -0.093 0.000 1.029 1804 V HN 0.543 nan 8.190 nan 0.000 0.427 1805 H N 4.796 123.841 119.070 -0.041 0.000 2.580 1805 H HA 0.421 4.977 4.556 0.000 0.000 0.322 1805 H C -2.381 172.859 175.328 -0.147 0.000 1.082 1805 H CA -1.701 54.290 56.048 -0.096 0.000 1.383 1805 H CB 1.426 31.141 29.762 -0.078 0.000 1.450 1805 H HN 0.400 nan 8.280 nan 0.000 0.505 1806 P HA 0.318 nan 4.420 nan 0.000 0.290 1806 P C -0.797 176.297 177.300 -0.343 0.000 1.275 1806 P CA -0.511 62.306 63.100 -0.472 0.000 0.841 1806 P CB 1.644 32.620 31.700 -1.208 0.000 1.042 1807 I N 1.566 122.019 120.570 -0.195 0.000 2.607 1807 I HA 0.225 4.395 4.170 0.000 0.000 0.290 1807 I C -0.702 175.435 176.117 0.034 0.000 1.129 1807 I CA -0.842 60.356 61.300 -0.171 0.000 1.042 1807 I CB 2.455 40.268 38.000 -0.312 0.000 1.242 1807 I HN 0.011 nan 8.210 nan 0.000 0.421 1808 V N 6.636 126.555 119.914 0.009 0.000 2.407 1808 V HA 0.465 4.585 4.120 0.000 0.000 0.278 1808 V C -0.197 175.945 176.094 0.080 0.000 1.037 1808 V CA -0.735 61.636 62.300 0.119 0.000 0.900 1808 V CB 1.468 33.349 31.823 0.098 0.000 0.983 1808 V HN 0.376 nan 8.190 nan 0.000 0.459 1809 V N 5.816 125.838 119.914 0.180 0.000 2.398 1809 V HA 0.583 4.703 4.120 0.000 0.000 0.286 1809 V C -0.160 176.168 176.094 0.390 0.000 1.026 1809 V CA -0.362 62.074 62.300 0.228 0.000 0.868 1809 V CB 1.846 33.804 31.823 0.225 0.000 0.982 1809 V HN 0.628 nan 8.190 nan 0.000 0.443 1810 V N 4.215 124.301 119.914 0.286 0.000 2.925 1810 V HA 0.446 4.566 4.120 0.000 0.000 0.311 1810 V C -0.506 175.607 176.094 0.032 0.000 1.104 1810 V CA -0.606 61.807 62.300 0.189 0.000 0.954 1810 V CB 2.310 34.200 31.823 0.111 0.000 1.022 1810 V HN 0.859 nan 8.190 nan 0.000 0.427 1811 Q N 4.378 124.045 119.800 -0.223 0.000 2.509 1811 Q HA 0.323 4.663 4.340 0.000 0.000 0.236 1811 Q C -2.039 173.901 176.000 -0.101 0.000 1.073 1811 Q CA -1.768 53.947 55.803 -0.147 0.000 0.867 1811 Q CB 1.922 30.548 28.738 -0.187 0.000 1.181 1811 Q HN 0.460 nan 8.270 nan 0.000 0.526 1812 P HA -0.162 nan 4.420 nan 0.000 0.218 1812 P C 0.499 177.652 177.300 -0.246 0.000 1.148 1812 P CA 1.171 63.781 63.100 -0.816 0.000 0.822 1812 P CB 0.203 31.261 31.700 -1.070 0.000 0.784 1813 D N -0.873 119.487 120.400 -0.067 0.000 2.363 1813 D HA 0.019 4.659 4.640 0.000 0.000 0.226 1813 D C 1.312 177.671 176.300 0.099 0.000 1.020 1813 D CA 0.364 54.391 54.000 0.046 0.000 0.892 1813 D CB -0.480 40.340 40.800 0.033 0.000 0.900 1813 D HN 0.118 nan 8.370 nan 0.000 0.531 1814 A N -0.332 122.564 122.820 0.127 0.000 2.238 1814 A HA 0.176 4.496 4.320 0.000 0.000 0.210 1814 A C 0.075 177.697 177.584 0.063 0.000 1.179 1814 A CA -0.480 51.587 52.037 0.050 0.000 0.827 1814 A CB -0.342 18.605 19.000 -0.089 0.000 0.856 1814 A HN 0.112 nan 8.150 nan 0.000 0.488 1815 W N -0.615 120.684 121.300 -0.001 0.000 2.316 1815 W HA 0.571 5.232 4.660 0.000 0.000 0.311 1815 W C 1.405 177.965 176.519 0.069 0.000 1.217 1815 W CA 0.421 57.808 57.345 0.069 0.000 1.199 1815 W CB 0.740 30.349 29.460 0.248 0.000 1.202 1815 W HN 0.241 nan 8.180 nan 0.000 0.528 1816 T N 0.399 115.069 114.554 0.194 0.000 2.976 1816 T HA -0.038 4.313 4.350 0.000 0.000 0.257 1816 T C 0.757 175.535 174.700 0.129 0.000 1.051 1816 T CA 0.898 63.070 62.100 0.120 0.000 1.141 1816 T CB 0.017 68.912 68.868 0.044 0.000 0.881 1816 T HN 0.290 nan 8.240 nan 0.000 0.461 1817 E N 2.461 122.757 120.200 0.160 0.000 2.136 1817 E HA 0.098 4.448 4.350 0.000 0.000 0.246 1817 E C 0.167 176.827 176.600 0.100 0.000 1.017 1817 E CA -0.266 56.202 56.400 0.113 0.000 0.883 1817 E CB 0.560 30.314 29.700 0.090 0.000 1.199 1817 E HN 0.650 nan 8.360 nan 0.000 0.447 1818 D N 1.799 122.229 120.400 0.049 0.000 2.357 1818 D HA -0.216 4.424 4.640 0.000 0.000 0.216 1818 D C 0.988 176.899 176.300 -0.649 0.000 0.973 1818 D CA 0.458 54.378 54.000 -0.134 0.000 0.912 1818 D CB 0.204 41.029 40.800 0.042 0.000 0.900 1818 D HN 0.156 nan 8.370 nan 0.000 0.501 1819 N N 0.432 118.928 118.700 -0.341 0.000 2.550 1819 N HA -0.012 4.728 4.740 0.000 0.000 0.186 1819 N C 1.806 177.076 175.510 -0.400 0.000 1.110 1819 N CA 0.920 53.783 53.050 -0.312 0.000 0.912 1819 N CB -0.182 38.237 38.487 -0.112 0.000 0.968 1819 N HN 0.375 nan 8.380 nan 0.000 0.448 1820 G N -0.633 107.912 108.800 -0.424 0.000 2.453 1820 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 1820 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 1820 G C 0.840 175.452 174.900 -0.479 0.000 1.147 1820 G CA 0.205 45.194 45.100 -0.185 0.000 0.802 1820 G HN 0.418 nan 8.290 nan 0.000 0.535 1821 F N -0.446 118.928 119.950 -0.960 0.000 2.731 1821 F HA 0.397 4.924 4.527 0.000 0.000 0.304 1821 F C 1.349 176.746 175.800 -0.673 0.000 1.133 1821 F CA -0.604 56.712 58.000 -1.140 0.000 1.380 1821 F CB -0.729 37.292 39.000 -1.632 0.000 1.079 1821 F HN 0.209 nan 8.300 nan 0.000 0.550 1822 H N -0.441 118.436 119.070 -0.321 0.000 2.594 1822 H HA 0.539 5.095 4.556 0.000 0.000 0.279 1822 H C 1.558 176.813 175.328 -0.122 0.000 1.042 1822 H CA 0.324 56.269 56.048 -0.171 0.000 1.177 1822 H CB 0.649 30.290 29.762 -0.202 0.000 1.524 1822 H HN 0.382 nan 8.280 nan 0.000 0.537 1823 A N 0.357 123.150 122.820 -0.044 0.000 2.430 1823 A HA 0.196 4.516 4.320 0.000 0.000 0.243 1823 A C 1.400 178.967 177.584 -0.030 0.000 1.254 1823 A CA -0.131 51.897 52.037 -0.015 0.000 0.914 1823 A CB -0.319 18.686 19.000 0.008 0.000 0.998 1823 A HN 0.273 nan 8.150 nan 0.000 0.515 1824 I N -0.502 120.027 120.570 -0.069 0.000 2.617 1824 I HA -0.033 4.137 4.170 0.000 0.000 0.256 1824 I C 2.478 178.543 176.117 -0.087 0.000 1.167 1824 I CA 1.097 62.313 61.300 -0.140 0.000 1.469 1824 I CB -0.154 37.725 38.000 -0.201 0.000 1.098 1824 I HN 0.325 nan 8.210 nan 0.000 0.436 1825 G N 0.240 109.009 108.800 -0.052 0.000 2.498 1825 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 1825 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 1825 G C 1.584 176.465 174.900 -0.031 0.000 1.119 1825 G CA 0.365 45.441 45.100 -0.041 0.000 0.766 1825 G HN 0.401 nan 8.290 nan 0.000 0.552 1826 Q N -0.790 118.994 119.800 -0.026 0.000 2.083 1826 Q HA 0.157 4.497 4.340 0.000 0.000 0.198 1826 Q C 2.537 178.530 176.000 -0.011 0.000 0.969 1826 Q CA 0.902 56.696 55.803 -0.014 0.000 0.838 1826 Q CB -0.119 28.616 28.738 -0.005 0.000 0.900 1826 Q HN 0.438 nan 8.270 nan 0.000 0.436 1827 M N -0.478 119.110 119.600 -0.019 0.000 2.349 1827 M HA -0.017 4.463 4.480 0.000 0.000 0.266 1827 M C 0.644 176.948 176.300 0.007 0.000 1.076 1827 M CA 0.410 55.706 55.300 -0.007 0.000 1.126 1827 M CB 0.477 33.062 32.600 -0.025 0.000 1.392 1827 M HN 0.353 nan 8.290 nan 0.000 0.440 1828 C N -3.010 116.287 119.300 -0.004 0.000 3.311 1828 C HA 0.703 5.163 4.460 0.000 0.000 0.325 1828 C C 0.574 175.546 174.990 -0.029 0.000 1.352 1828 C CA -0.303 58.720 59.018 0.008 0.000 1.308 1828 C CB 1.003 28.784 27.740 0.069 0.000 1.619 1828 C HN 0.338 nan 8.230 nan 0.000 0.469 1829 E N -0.364 119.807 120.200 -0.047 0.000 2.444 1829 E HA 0.621 4.971 4.350 0.000 0.000 0.191 1829 E C 0.580 177.115 176.600 -0.109 0.000 1.041 1829 E CA 0.579 56.938 56.400 -0.069 0.000 0.883 1829 E CB -0.019 29.645 29.700 -0.059 0.000 1.024 1829 E HN 1.674 nan 8.360 nan 0.000 0.470 1830 A N 2.015 124.751 122.820 -0.140 0.000 2.322 1830 A HA 0.607 4.927 4.320 0.000 0.000 0.269 1830 A C -2.168 175.321 177.584 -0.159 0.000 1.094 1830 A CA -1.264 50.649 52.037 -0.208 0.000 0.807 1830 A CB 0.294 19.080 19.000 -0.356 0.000 1.047 1830 A HN 0.245 nan 8.150 nan 0.000 0.487 1831 P HA 0.258 nan 4.420 nan 0.000 0.271 1831 P C -0.896 176.315 177.300 -0.148 0.000 1.218 1831 P CA -0.012 62.986 63.100 -0.169 0.000 0.780 1831 P CB 0.817 32.383 31.700 -0.224 0.000 0.901 1832 V N 3.750 123.597 119.914 -0.110 0.000 2.326 1832 V HA 0.217 4.337 4.120 0.000 0.000 0.281 1832 V C 0.629 176.676 176.094 -0.079 0.000 1.015 1832 V CA -0.610 61.646 62.300 -0.074 0.000 0.823 1832 V CB 1.372 33.173 31.823 -0.036 0.000 1.009 1832 V HN 0.440 nan 8.190 nan 0.000 0.436 1833 V N 1.873 121.726 119.914 -0.103 0.000 2.975 1833 V HA 0.743 4.863 4.120 0.000 0.000 0.318 1833 V C 0.422 176.531 176.094 0.024 0.000 1.077 1833 V CA -0.547 61.715 62.300 -0.064 0.000 1.000 1833 V CB 1.668 33.361 31.823 -0.216 0.000 1.066 1833 V HN 0.742 nan 8.190 nan 0.000 0.452 1834 T N 0.813 115.420 114.554 0.087 0.000 2.813 1834 T HA 0.172 4.522 4.350 0.000 0.000 0.297 1834 T C 1.146 175.929 174.700 0.139 0.000 1.036 1834 T CA 0.059 62.214 62.100 0.091 0.000 1.044 1834 T CB 0.624 69.556 68.868 0.108 0.000 0.993 1834 T HN 0.886 nan 8.240 nan 0.000 0.535 1835 R N 0.654 121.243 120.500 0.149 0.000 2.152 1835 R HA -0.076 4.264 4.340 0.000 0.000 0.232 1835 R C 1.750 178.084 176.300 0.057 0.000 1.117 1835 R CA 1.250 57.451 56.100 0.168 0.000 0.981 1835 R CB -0.128 30.320 30.300 0.246 0.000 0.870 1835 R HN 0.691 nan 8.270 nan 0.000 0.451 1836 E N -0.654 119.583 120.200 0.061 0.000 2.204 1836 E HA -0.204 4.146 4.350 0.000 0.000 0.194 1836 E C 1.409 177.860 176.600 -0.247 0.000 0.989 1836 E CA 0.640 57.044 56.400 0.008 0.000 0.824 1836 E CB -0.308 29.495 29.700 0.173 0.000 0.756 1836 E HN 0.435 nan 8.360 nan 0.000 0.477 1837 W N 1.754 122.646 121.300 -0.681 0.000 2.318 1837 W HA -0.273 4.387 4.660 0.000 0.000 0.313 1837 W C 1.949 178.185 176.519 -0.471 0.000 1.221 1837 W CA 1.790 58.480 57.345 -1.091 0.000 1.266 1837 W CB -0.463 28.528 29.460 -0.782 0.000 1.150 1837 W HN -0.168 nan 8.180 nan 0.000 0.496 1838 V N 1.384 121.045 119.914 -0.423 0.000 2.237 1838 V HA -0.355 3.765 4.120 0.000 0.000 0.245 1838 V C 2.470 178.296 176.094 -0.447 0.000 1.046 1838 V CA 2.227 64.222 62.300 -0.509 0.000 1.007 1838 V CB -1.295 30.376 31.823 -0.253 0.000 0.638 1838 V HN 0.279 nan 8.190 nan 0.000 0.445 1839 L N -0.113 120.858 121.223 -0.420 0.000 2.046 1839 L HA -0.196 4.144 4.340 0.000 0.000 0.208 1839 L C 2.420 179.163 176.870 -0.212 0.000 1.077 1839 L CA 1.733 56.244 54.840 -0.549 0.000 0.747 1839 L CB -0.869 40.928 42.059 -0.437 0.000 0.896 1839 L HN 0.371 nan 8.230 nan 0.000 0.432 1840 D N -0.488 119.823 120.400 -0.149 0.000 2.117 1840 D HA -0.125 4.515 4.640 0.000 0.000 0.198 1840 D C 2.412 178.631 176.300 -0.135 0.000 0.982 1840 D CA 1.143 55.116 54.000 -0.046 0.000 0.828 1840 D CB -0.027 40.795 40.800 0.037 0.000 0.967 1840 D HN 0.100 nan 8.370 nan 0.000 0.464 1841 S N -0.195 115.320 115.700 -0.309 0.000 2.383 1841 S HA -0.072 4.398 4.470 0.000 0.000 0.227 1841 S C 2.238 176.629 174.600 -0.349 0.000 1.026 1841 S CA 0.345 58.328 58.200 -0.361 0.000 0.981 1841 S CB 0.019 62.890 63.200 -0.548 0.000 0.818 1841 S HN 0.071 nan 8.310 nan 0.000 0.472 1842 V N 1.816 121.561 119.914 -0.283 0.000 2.323 1842 V HA -0.135 3.985 4.120 0.000 0.000 0.244 1842 V C 2.618 178.713 176.094 0.002 0.000 1.041 1842 V CA 1.583 63.777 62.300 -0.176 0.000 1.025 1842 V CB -1.157 30.573 31.823 -0.155 0.000 0.656 1842 V HN 0.514 nan 8.190 nan 0.000 0.451 1843 A N 0.176 123.051 122.820 0.092 0.000 1.883 1843 A HA -0.182 4.138 4.320 0.000 0.000 0.217 1843 A C 2.087 179.754 177.584 0.139 0.000 1.186 1843 A CA 2.032 54.181 52.037 0.186 0.000 0.624 1843 A CB -0.586 18.609 19.000 0.326 0.000 0.822 1843 A HN 0.532 nan 8.150 nan 0.000 0.444 1844 L N -3.624 117.589 121.223 -0.017 0.000 2.492 1844 L HA 0.094 4.434 4.340 0.000 0.000 0.223 1844 L C 0.822 177.763 176.870 0.118 0.000 1.132 1844 L CA 0.102 54.937 54.840 -0.008 0.000 0.850 1844 L CB -0.390 41.591 42.059 -0.130 0.000 0.966 1844 L HN 0.450 nan 8.230 nan 0.000 0.454 1845 Y N 2.183 122.423 120.300 -0.099 0.000 3.108 1845 Y HA -0.319 4.231 4.550 0.000 0.000 0.208 1845 Y C 0.436 176.244 175.900 -0.153 0.000 1.245 1845 Y CA 0.635 58.635 58.100 -0.166 0.000 1.171 1845 Y CB -1.206 37.165 38.460 -0.148 0.000 1.331 1845 Y HN 0.530 nan 8.280 nan 0.000 0.534 1846 Q N -0.204 119.446 119.800 -0.249 0.000 2.289 1846 Q HA 0.480 4.820 4.340 0.000 0.000 0.270 1846 Q C -0.814 175.047 176.000 -0.232 0.000 1.038 1846 Q CA -0.830 54.836 55.803 -0.228 0.000 0.812 1846 Q CB 1.294 29.986 28.738 -0.076 0.000 1.300 1846 Q HN 0.339 nan 8.270 nan 0.000 0.427 1847 C N 3.158 122.334 119.300 -0.206 0.000 2.662 1847 C HA 0.102 4.562 4.460 0.000 0.000 0.402 1847 C C 0.258 175.319 174.990 0.119 0.000 1.397 1847 C CA 0.449 59.456 59.018 -0.019 0.000 1.575 1847 C CB -0.670 27.148 27.740 0.130 0.000 2.406 1847 C HN 0.887 nan 8.230 nan 0.000 0.609 1848 Q N 2.903 122.796 119.800 0.155 0.000 2.293 1848 Q HA 0.318 4.658 4.340 0.000 0.000 0.251 1848 Q C -0.116 176.186 176.000 0.504 0.000 0.930 1848 Q CA 0.116 56.095 55.803 0.293 0.000 0.893 1848 Q CB 0.822 29.751 28.738 0.318 0.000 1.215 1848 Q HN 0.806 nan 8.270 nan 0.000 0.425 1849 E N 1.994 122.399 120.200 0.341 0.000 2.366 1849 E HA 0.013 4.363 4.350 0.000 0.000 0.266 1849 E C -0.144 176.625 176.600 0.281 0.000 1.015 1849 E CA 0.262 56.813 56.400 0.251 0.000 0.906 1849 E CB 0.409 30.186 29.700 0.128 0.000 0.979 1849 E HN 0.672 nan 8.360 nan 0.000 0.443 1850 L N 3.684 124.995 121.223 0.145 0.000 2.349 1850 L HA -0.095 4.245 4.340 0.000 0.000 0.220 1850 L C 2.153 179.054 176.870 0.052 0.000 1.130 1850 L CA 1.898 56.752 54.840 0.024 0.000 0.791 1850 L CB -1.009 40.899 42.059 -0.252 0.000 0.918 1850 L HN 0.784 nan 8.230 nan 0.000 0.444 1851 D N -0.179 120.235 120.400 0.022 0.000 2.149 1851 D HA -0.223 4.417 4.640 0.000 0.000 0.198 1851 D C 2.160 178.421 176.300 -0.065 0.000 0.990 1851 D CA 1.967 55.951 54.000 -0.027 0.000 0.839 1851 D CB -0.848 39.936 40.800 -0.026 0.000 0.948 1851 D HN 0.575 nan 8.370 nan 0.000 0.460 1852 T N -3.206 111.263 114.554 -0.141 0.000 3.055 1852 T HA 0.063 4.414 4.350 0.000 0.000 0.265 1852 T C 1.384 175.857 174.700 -0.379 0.000 1.111 1852 T CA 0.871 62.778 62.100 -0.321 0.000 1.118 1852 T CB -0.380 68.189 68.868 -0.498 0.000 0.909 1852 T HN 0.701 nan 8.240 nan 0.000 0.501 1853 Y N 0.215 120.532 120.300 0.029 0.000 2.444 1853 Y HA 0.499 5.049 4.550 0.000 0.000 0.249 1853 Y C 0.785 176.667 175.900 -0.030 0.000 1.134 1853 Y CA -0.929 57.188 58.100 0.029 0.000 1.261 1853 Y CB 0.263 38.784 38.460 0.102 0.000 1.143 1853 Y HN 0.108 nan 8.280 nan 0.000 0.523 1854 L N 2.019 123.274 121.223 0.054 0.000 2.433 1854 L HA 0.136 4.476 4.340 0.000 0.000 0.275 1854 L C -0.420 176.454 176.870 0.006 0.000 1.128 1854 L CA -0.082 54.756 54.840 -0.004 0.000 0.875 1854 L CB 0.455 42.489 42.059 -0.042 0.000 1.171 1854 L HN 0.139 nan 8.230 nan 0.000 0.463 1855 I N 7.480 128.058 120.570 0.013 0.000 2.452 1855 I HA 0.118 4.289 4.170 0.000 0.000 0.287 1855 I C -1.637 174.518 176.117 0.063 0.000 1.079 1855 I CA -1.544 59.793 61.300 0.061 0.000 1.387 1855 I CB 0.603 38.641 38.000 0.064 0.000 1.404 1855 I HN 0.405 nan 8.210 nan 0.000 0.522 1856 P HA 0.034 nan 4.420 nan 0.000 0.267 1856 P C -1.001 176.307 177.300 0.013 0.000 1.209 1856 P CA -0.217 62.880 63.100 -0.005 0.000 0.763 1856 P CB 0.604 32.264 31.700 -0.066 0.000 0.816 1857 Q N 2.339 122.135 119.800 -0.007 0.000 2.226 1857 Q HA 0.419 4.759 4.340 0.000 0.000 0.256 1857 Q C 0.422 176.401 176.000 -0.035 0.000 0.962 1857 Q CA -1.008 54.798 55.803 0.005 0.000 0.887 1857 Q CB 1.725 30.459 28.738 -0.007 0.000 1.282 1857 Q HN 0.485 nan 8.270 nan 0.000 0.449 1858 I N 3.264 123.820 120.570 -0.023 0.000 2.634 1858 I HA 0.059 4.229 4.170 0.000 0.000 0.284 1858 I C -1.628 174.468 176.117 -0.034 0.000 1.124 1858 I CA -1.137 60.138 61.300 -0.041 0.000 1.417 1858 I CB 0.558 38.541 38.000 -0.028 0.000 1.396 1858 I HN 0.424 nan 8.210 nan 0.000 0.571 1859 P HA 0.000 nan 4.420 nan 0.000 0.216 1859 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 1859 P CB 0.000 31.680 31.700 -0.033 0.000 0.726